Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350803/Gau-15560.inp" -scrdir="/scratch/webmo-13362/350803/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15561. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** ---------------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1,70=2201,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ---------------- Trifluoroacetate ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 F 1 B5 2 A4 3 D3 0 F 1 B6 2 A5 3 D4 0 Variables: B1 1.55093 B2 1.25757 B3 1.255 B4 1.36352 B5 1.35565 B6 1.36143 A1 112.56317 A2 115.68165 A3 111.05915 A4 114.32502 A5 111.80728 D1 179.11981 D2 -64.7631 D3 174.80299 D4 53.82765 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 1.550925 3 8 0 1.161311 0.000000 2.033457 4 8 0 -1.130892 0.017374 2.094805 5 9 0 0.542523 1.150995 -0.489954 6 9 0 -1.230226 -0.111895 -0.558411 7 9 0 0.746036 -1.020362 -0.505752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550925 0.000000 3 O 2.341707 1.257569 0.000000 4 O 2.380636 1.255000 2.293090 0.000000 5 F 1.363516 2.405060 2.841706 3.281219 0.000000 6 F 1.355654 2.444438 3.528420 2.658220 2.177663 7 F 1.361431 2.414049 2.767883 3.370854 2.180931 6 7 6 F 0.000000 7 F 2.175706 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515350 0.014920 -0.003175 2 6 0 -1.035554 0.011937 -0.010762 3 8 0 -1.515887 -1.150268 -0.004595 4 8 0 -1.581645 1.141879 -0.004352 5 9 0 1.000675 -0.518205 1.154156 6 9 0 1.071981 1.245363 -0.121367 7 9 0 1.027509 -0.737605 -1.015545 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8254625 2.5417047 2.1006867 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 0.5484671660D+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 **** 4 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 **** 5 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+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 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.6978221462 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.515350 0.014920 -0.003175 2 C 2 1.9255 1.100 -1.035554 0.011937 -0.010762 3 O 3 1.7500 1.100 -1.515887 -1.150268 -0.004595 4 O 4 1.7500 1.100 -1.581645 1.141879 -0.004352 5 F 5 1.6820 1.100 1.000675 -0.518205 1.154156 6 F 6 1.6820 1.100 1.071981 1.245363 -0.121367 7 F 7 1.6820 1.100 1.027509 -0.737605 -1.015545 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 1.87D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19549813. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2904768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 642. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 920 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 163. Iteration 1 A^-1*A deviation from orthogonality is 7.23D-13 for 941 933. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -523.917971517 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0029 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4170021246D-01 E2= -0.1585913336D+00 alpha-beta T2 = 0.2093928011D+00 E2= -0.8038266359D+00 beta-beta T2 = 0.4170021246D-01 E2= -0.1585913336D+00 ANorm= 0.1137010653D+01 E2 = -0.1121009303D+01 EUMP2 = -0.52503898081970D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -26.32593 -26.32549 -26.32547 -20.50042 -20.49754 Alpha occ. eigenvalues -- -11.48634 -11.34787 -1.70017 -1.60842 -1.60803 Alpha occ. eigenvalues -- -1.36623 -1.26974 -0.97309 -0.83595 -0.79432 Alpha occ. eigenvalues -- -0.79269 -0.68880 -0.68745 -0.68173 -0.64005 Alpha occ. eigenvalues -- -0.63953 -0.62674 -0.60451 -0.59182 -0.54594 Alpha occ. eigenvalues -- -0.41286 -0.40580 -0.38843 Alpha virt. eigenvalues -- 0.21084 0.37940 0.45027 0.45152 0.45456 Alpha virt. eigenvalues -- 0.53638 0.66363 0.69852 0.74850 0.79719 Alpha virt. eigenvalues -- 0.84254 0.84762 0.92027 0.95629 1.08936 Alpha virt. eigenvalues -- 1.12895 1.16709 1.24894 1.28212 1.33662 Alpha virt. eigenvalues -- 1.34426 1.36315 1.41156 1.42740 1.45504 Alpha virt. eigenvalues -- 1.61191 1.63418 1.64883 1.66695 1.67865 Alpha virt. eigenvalues -- 1.68310 1.69995 1.72594 1.72646 1.90974 Alpha virt. eigenvalues -- 1.91877 1.95399 2.00150 2.02118 2.08591 Alpha virt. eigenvalues -- 2.12860 2.14890 2.15616 2.17388 2.19990 Alpha virt. eigenvalues -- 2.21603 2.24130 2.27836 2.29444 2.35713 Alpha virt. eigenvalues -- 2.38371 2.38862 2.39705 2.43121 2.56670 Alpha virt. eigenvalues -- 2.57969 2.62451 2.72136 2.79571 2.98310 Alpha virt. eigenvalues -- 3.03767 3.06635 3.13091 3.23164 3.28087 Alpha virt. eigenvalues -- 3.33726 3.39660 3.40799 3.50255 3.53060 Alpha virt. eigenvalues -- 4.26391 4.55679 4.64998 4.74655 4.95496 Alpha virt. eigenvalues -- 5.12859 5.88746 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -26.32593 -26.32549 -26.32547 -20.50042 -20.49754 1 1 C 1S -0.00003 -0.00001 -0.00004 0.00000 0.00000 2 2S 0.00010 0.00007 0.00019 0.00003 0.00002 3 2PX 0.00025 0.00011 0.00039 0.00004 0.00005 4 2PY -0.00021 0.00057 -0.00001 0.00000 0.00000 5 2PZ 0.00046 0.00017 -0.00035 0.00000 0.00000 6 3S 0.00089 0.00019 0.00117 -0.00009 0.00004 7 3PX -0.00014 0.00000 -0.00016 0.00004 0.00004 8 3PY -0.00007 0.00022 0.00000 0.00006 0.00006 9 3PZ 0.00006 0.00002 -0.00003 -0.00002 -0.00001 10 4XX 0.00004 0.00002 0.00006 -0.00004 -0.00006 11 4YY 0.00005 0.00017 0.00023 0.00001 0.00000 12 4ZZ 0.00024 -0.00009 0.00017 -0.00002 -0.00001 13 4XY -0.00006 0.00018 0.00000 0.00005 -0.00005 14 4XZ 0.00013 0.00005 -0.00010 0.00000 0.00000 15 4YZ -0.00012 -0.00010 0.00011 0.00000 0.00000 16 2 C 1S 0.00002 0.00000 0.00002 -0.00001 -0.00001 17 2S 0.00014 0.00003 0.00018 0.00051 0.00052 18 2PX -0.00002 0.00000 -0.00002 -0.00002 -0.00002 19 2PY -0.00002 0.00002 -0.00001 0.00012 -0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00053 -0.00006 -0.00062 -0.00040 -0.00041 22 3PX -0.00037 -0.00006 -0.00047 0.00026 0.00024 23 3PY -0.00006 -0.00027 -0.00017 -0.00018 0.00002 24 3PZ -0.00009 -0.00003 0.00006 0.00000 0.00000 25 4XX -0.00005 -0.00002 -0.00008 -0.00014 -0.00012 26 4YY 0.00000 -0.00001 -0.00001 -0.00061 -0.00064 27 4ZZ 0.00002 0.00001 0.00004 -0.00005 -0.00006 28 4XY 0.00002 -0.00003 0.00001 0.00025 -0.00021 29 4XZ -0.00004 -0.00001 0.00003 0.00000 0.00000 30 4YZ 0.00001 0.00001 -0.00001 0.00000 0.00000 31 3 O 1S 0.00001 0.00000 0.00002 -0.00546 0.99468 32 2S 0.00005 0.00001 0.00007 -0.00015 0.02103 33 2PX 0.00002 -0.00001 0.00002 0.00004 0.00053 34 2PY 0.00000 0.00001 0.00001 0.00000 0.00126 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S -0.00020 -0.00013 -0.00034 0.00023 0.00403 37 3PX -0.00001 0.00002 -0.00002 0.00009 -0.00010 38 3PY -0.00005 -0.00003 -0.00007 0.00014 -0.00015 39 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00004 0.00000 0.00005 0.00007 -0.00384 41 4YY 0.00004 0.00001 0.00006 -0.00001 -0.00374 42 4ZZ 0.00007 -0.00001 0.00008 -0.00004 -0.00402 43 4XY 0.00000 0.00000 0.00000 0.00013 0.00007 44 4XZ -0.00001 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.00000 0.00001 0.00000 0.99468 0.00544 47 2S -0.00002 0.00002 0.00000 0.02100 0.00006 48 2PX -0.00001 0.00002 0.00000 0.00060 0.00004 49 2PY 0.00000 0.00000 0.00000 -0.00124 -0.00001 50 2PZ -0.00001 0.00000 0.00001 -0.00001 0.00000 51 3S 0.00011 0.00003 0.00009 0.00420 0.00040 52 3PX 0.00009 -0.00003 0.00008 -0.00008 0.00012 53 3PY -0.00002 -0.00002 -0.00002 0.00011 -0.00015 54 3PZ 0.00003 0.00001 -0.00002 0.00000 0.00000 55 4XX 0.00000 0.00001 0.00000 -0.00385 0.00003 56 4YY -0.00001 0.00002 0.00001 -0.00375 -0.00008 57 4ZZ -0.00001 0.00004 0.00002 -0.00404 -0.00010 58 4XY -0.00001 0.00000 -0.00002 -0.00008 -0.00013 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 F 1S 0.99406 0.00762 0.02674 0.00000 0.00001 62 2S 0.01791 0.00016 0.00067 0.00000 0.00006 63 2PX -0.00032 0.00000 -0.00001 -0.00001 -0.00001 64 2PY 0.00035 0.00000 0.00001 0.00000 0.00000 65 2PZ -0.00076 0.00000 -0.00002 0.00000 0.00000 66 3S 0.00759 0.00000 -0.00042 0.00003 -0.00017 67 3PX 0.00026 0.00000 0.00005 0.00001 0.00003 68 3PY -0.00028 -0.00013 -0.00008 0.00001 -0.00001 69 3PZ 0.00063 -0.00001 0.00024 -0.00002 0.00002 70 4XX -0.00452 -0.00002 -0.00001 -0.00001 0.00004 71 4YY -0.00454 -0.00007 -0.00004 0.00000 0.00005 72 4ZZ -0.00483 0.00000 -0.00012 0.00001 0.00005 73 4XY 0.00008 0.00001 0.00000 0.00000 0.00000 74 4XZ -0.00019 0.00000 -0.00002 0.00000 -0.00001 75 4YZ 0.00019 0.00006 0.00003 0.00000 0.00000 76 6 F 1S -0.02030 0.85160 0.51313 0.00002 0.00001 77 2S -0.00025 0.01531 0.00935 0.00008 0.00006 78 2PX 0.00000 -0.00031 -0.00019 -0.00001 -0.00001 79 2PY 0.00002 -0.00072 -0.00043 0.00000 0.00000 80 2PZ 0.00000 0.00007 0.00004 0.00000 0.00000 81 3S -0.00054 0.00660 0.00357 -0.00025 -0.00020 82 3PX 0.00003 0.00025 0.00018 0.00006 0.00004 83 3PY 0.00013 0.00051 0.00049 0.00002 0.00001 84 3PZ -0.00008 -0.00009 0.00001 0.00000 0.00000 85 4XX 0.00017 -0.00391 -0.00228 0.00004 0.00002 86 4YY 0.00011 -0.00416 -0.00253 0.00005 0.00006 87 4ZZ 0.00013 -0.00384 -0.00226 0.00007 0.00004 88 4XY -0.00001 -0.00019 -0.00013 0.00000 -0.00001 89 4XZ 0.00001 0.00002 0.00001 0.00000 0.00000 90 4YZ 0.00005 0.00006 -0.00001 0.00000 0.00000 91 7 F 1S -0.01893 -0.51345 0.85143 0.00000 0.00001 92 2S -0.00019 -0.00917 0.01541 0.00000 0.00007 93 2PX 0.00000 0.00017 -0.00029 -0.00001 -0.00001 94 2PY -0.00001 -0.00026 0.00043 0.00000 0.00000 95 2PZ -0.00001 -0.00035 0.00057 0.00000 0.00000 96 3S -0.00063 -0.00418 0.00628 0.00000 -0.00021 97 3PX 0.00004 -0.00013 0.00026 0.00001 0.00004 98 3PY -0.00003 0.00007 -0.00043 0.00001 -0.00001 99 3PZ -0.00018 0.00023 -0.00052 0.00001 -0.00002 100 4XX 0.00018 0.00239 -0.00383 0.00000 0.00005 101 4YY 0.00018 0.00237 -0.00395 0.00001 0.00006 102 4ZZ 0.00008 0.00249 -0.00403 0.00002 0.00006 103 4XY 0.00000 -0.00006 0.00011 0.00000 0.00000 104 4XZ 0.00001 -0.00009 0.00015 0.00001 0.00001 105 4YZ -0.00001 0.00008 -0.00023 0.00001 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -11.48634 -11.34787 -1.70017 -1.60842 -1.60803 1 1 C 1S 0.99623 -0.00209 -0.08725 0.00001 -0.00009 2 2S 0.02430 0.00007 0.17384 -0.00067 0.00022 3 2PX 0.00209 -0.00006 0.05500 0.00465 0.00095 4 2PY -0.00007 0.00001 0.00006 0.11688 -0.03167 5 2PZ 0.00004 0.00000 0.00033 -0.03108 -0.11537 6 3S -0.00798 0.00403 -0.02412 0.00327 0.00001 7 3PX 0.00274 -0.00154 -0.00051 -0.00118 0.00002 8 3PY 0.00019 0.00008 -0.00033 -0.00362 0.00103 9 3PZ -0.00006 -0.00006 -0.00042 -0.00018 -0.00082 10 4XX -0.00068 -0.00066 -0.00783 0.00093 0.00021 11 4YY -0.00021 -0.00032 0.00414 0.01744 0.00098 12 4ZZ -0.00023 -0.00032 0.00374 -0.01858 -0.00117 13 4XY 0.00006 0.00000 0.00088 0.01910 -0.00532 14 4XZ -0.00002 0.00000 -0.00032 -0.00459 -0.01754 15 4YZ 0.00000 0.00000 0.00001 -0.00044 0.02168 16 2 C 1S 0.00170 0.99589 -0.01044 0.00053 0.00001 17 2S -0.00019 0.02595 0.01434 -0.00032 0.00006 18 2PX 0.00016 0.00016 0.01624 -0.00092 0.00001 19 2PY 0.00002 0.00001 0.00001 0.00674 -0.00185 20 2PZ 0.00000 0.00001 0.00015 -0.00104 -0.00384 21 3S 0.00384 -0.00618 0.03271 -0.00182 -0.00011 22 3PX 0.00232 -0.00388 0.01868 -0.00181 -0.00006 23 3PY 0.00041 0.00048 0.00643 0.00469 -0.00162 24 3PZ 0.00002 -0.00001 0.00010 -0.00115 -0.00425 25 4XX -0.00024 -0.00147 0.00814 -0.00001 0.00004 26 4YY -0.00033 -0.00032 0.00093 0.00030 0.00006 27 4ZZ -0.00026 -0.00223 -0.00207 -0.00008 -0.00002 28 4XY 0.00001 -0.00009 -0.00011 0.00091 -0.00024 29 4XZ 0.00000 0.00000 0.00006 -0.00042 -0.00154 30 4YZ 0.00000 0.00000 0.00001 0.00000 0.00015 31 3 O 1S -0.00006 -0.00026 -0.00392 0.00253 -0.00070 32 2S -0.00032 0.00032 0.00664 -0.00416 0.00137 33 2PX -0.00007 -0.00003 0.00294 -0.00189 0.00063 34 2PY -0.00001 0.00021 0.00253 -0.00135 0.00032 35 2PZ 0.00000 0.00000 -0.00004 -0.00022 -0.00114 36 3S 0.00114 -0.00095 0.01080 -0.00528 0.00086 37 3PX 0.00018 0.00022 0.00012 -0.00242 0.00064 38 3PY 0.00029 -0.00143 0.00114 -0.00048 -0.00020 39 3PZ 0.00000 0.00002 0.00005 -0.00001 -0.00048 40 4XX -0.00009 0.00001 -0.00027 0.00005 0.00018 41 4YY -0.00013 -0.00028 -0.00093 0.00031 -0.00004 42 4ZZ -0.00031 0.00026 -0.00104 0.00086 -0.00011 43 4XY 0.00005 -0.00014 0.00006 -0.00033 0.00004 44 4XZ 0.00000 0.00000 0.00001 -0.00008 -0.00054 45 4YZ 0.00000 0.00001 0.00001 -0.00001 -0.00006 46 4 O 1S -0.00002 -0.00022 -0.00314 -0.00244 0.00063 47 2S -0.00014 0.00050 0.00825 0.00481 -0.00121 48 2PX -0.00004 -0.00001 0.00312 0.00240 -0.00057 49 2PY 0.00000 -0.00022 -0.00217 -0.00092 0.00029 50 2PZ 0.00000 0.00000 -0.00003 -0.00026 -0.00071 51 3S 0.00014 -0.00210 -0.00265 0.00322 -0.00071 52 3PX -0.00011 -0.00010 -0.00343 0.00243 -0.00051 53 3PY -0.00013 0.00168 0.00145 0.00098 -0.00011 54 3PZ 0.00000 0.00002 0.00007 0.00007 0.00068 55 4XX -0.00001 0.00010 0.00060 0.00080 -0.00010 56 4YY 0.00000 -0.00017 0.00024 -0.00013 0.00001 57 4ZZ -0.00018 0.00038 0.00034 -0.00037 0.00014 58 4XY -0.00002 0.00018 0.00041 -0.00009 0.00005 59 4XZ 0.00000 0.00000 0.00001 -0.00007 -0.00003 60 4YZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 61 5 F 1S -0.00011 -0.00006 -0.11997 0.11930 0.14408 62 2S 0.00032 -0.00036 0.27163 -0.27776 -0.33680 63 2PX -0.00007 0.00010 -0.01404 0.01283 0.01507 64 2PY 0.00014 -0.00001 0.02136 -0.00242 -0.02009 65 2PZ -0.00030 0.00003 -0.04610 0.02699 0.02481 66 3S -0.00012 0.00083 0.25160 -0.24077 -0.28720 67 3PX 0.00004 -0.00026 -0.01137 0.00826 0.00916 68 3PY -0.00060 0.00001 0.01653 -0.00185 -0.01240 69 3PZ 0.00121 -0.00008 -0.03536 0.01745 0.01557 70 4XX 0.00011 -0.00014 0.00951 -0.01222 -0.01528 71 4YY 0.00006 -0.00035 0.01015 -0.01172 -0.01572 72 4ZZ -0.00070 -0.00026 0.01943 -0.01680 -0.01984 73 4XY 0.00012 -0.00002 -0.00250 0.00096 0.00187 74 4XZ -0.00025 0.00007 0.00522 -0.00287 -0.00301 75 4YZ 0.00052 -0.00006 -0.00628 0.00227 0.00369 76 6 F 1S -0.00008 -0.00002 -0.12243 -0.18272 0.03020 77 2S 0.00052 -0.00015 0.27821 0.42612 -0.07025 78 2PX -0.00011 0.00007 -0.01726 -0.02145 0.00370 79 2PY -0.00033 0.00002 -0.05131 -0.03899 0.00514 80 2PZ 0.00003 0.00000 0.00492 0.00164 -0.01267 81 3S -0.00087 0.00015 0.25442 0.36660 -0.06112 82 3PX 0.00022 -0.00010 -0.01281 -0.01249 0.00221 83 3PY 0.00147 0.00000 -0.03847 -0.02458 0.00348 84 3PZ -0.00013 0.00001 0.00377 0.00125 -0.00688 85 4XX 0.00022 -0.00001 0.01039 0.01896 -0.00307 86 4YY -0.00074 -0.00008 0.02194 0.02638 -0.00415 87 4ZZ 0.00039 -0.00021 0.00852 0.01757 -0.00296 88 4XY -0.00035 0.00004 0.00659 0.00508 -0.00081 89 4XZ 0.00003 0.00000 -0.00061 -0.00037 0.00059 90 4YZ 0.00013 -0.00002 -0.00154 -0.00087 0.00092 91 7 F 1S -0.00011 -0.00005 -0.12030 0.06702 -0.17432 92 2S 0.00035 -0.00032 0.27265 -0.15547 0.40713 93 2PX -0.00008 0.00010 -0.01514 0.00779 -0.01906 94 2PY 0.00020 -0.00001 0.03043 0.00050 0.02602 95 2PZ 0.00026 -0.00003 0.04074 -0.01801 0.02715 96 3S -0.00026 0.00070 0.25147 -0.13684 0.34833 97 3PX 0.00008 -0.00025 -0.01205 0.00515 -0.01149 98 3PY -0.00085 0.00001 0.02327 -0.00036 0.01613 99 3PZ -0.00108 0.00006 0.03099 -0.01163 0.01722 100 4XX 0.00013 -0.00011 0.00981 -0.00667 0.01839 101 4YY -0.00013 -0.00031 0.01278 -0.00653 0.02025 102 4ZZ -0.00046 -0.00026 0.01688 -0.00897 0.02237 103 4XY 0.00019 -0.00003 -0.00373 0.00074 -0.00296 104 4XZ 0.00024 -0.00006 -0.00482 0.00172 -0.00338 105 4YZ -0.00065 0.00008 0.00779 -0.00167 0.00503 11 12 13 14 15 O O O O O Eigenvalues -- -1.36623 -1.26974 -0.97309 -0.83595 -0.79432 1 1 C 1S -0.01433 -0.00084 -0.15056 -0.01092 0.00024 2 2S 0.03487 0.00325 0.35900 0.02813 -0.00099 3 2PX -0.05073 -0.00277 -0.07974 0.31918 -0.00178 4 2PY 0.00009 -0.00914 0.00087 0.00020 -0.00746 5 2PZ -0.00032 -0.00001 -0.00039 0.00141 0.29476 6 3S -0.00705 -0.00445 0.11961 -0.06482 0.00318 7 3PX 0.00177 0.00077 -0.06057 0.07672 -0.00137 8 3PY 0.00201 -0.01527 -0.00014 -0.00846 -0.00094 9 3PZ -0.00023 -0.00015 -0.00112 0.00227 0.06353 10 4XX 0.01063 0.00038 0.00664 -0.00532 -0.00038 11 4YY -0.00208 0.00023 -0.00453 0.00434 -0.00316 12 4ZZ -0.00191 -0.00053 -0.00315 0.00291 0.00395 13 4XY -0.00011 0.00331 0.00018 0.00044 -0.00052 14 4XZ 0.00007 0.00001 0.00000 -0.00016 0.02336 15 4YZ 0.00001 -0.00011 0.00001 0.00003 -0.01179 16 2 C 1S -0.13515 -0.00117 -0.04157 0.06180 0.00089 17 2S 0.26123 0.00217 0.09359 -0.13492 -0.00110 18 2PX -0.07454 0.00849 0.16907 -0.16018 0.00015 19 2PY 0.00008 -0.25798 0.00436 -0.00246 -0.00048 20 2PZ 0.00120 -0.00001 0.00021 -0.00025 0.03938 21 3S 0.07678 0.00212 0.06584 -0.09291 -0.00944 22 3PX 0.03229 0.00070 0.03651 -0.03699 -0.00226 23 3PY -0.00145 0.02654 0.00965 0.00723 0.00020 24 3PZ -0.00017 0.00000 -0.00035 -0.00101 0.01643 25 4XX -0.01139 -0.00113 0.02319 -0.00926 -0.00005 26 4YY 0.03015 0.00189 -0.00944 0.00732 -0.00011 27 4ZZ -0.02120 -0.00020 -0.00236 0.00411 0.00033 28 4XY -0.00193 0.02959 -0.00001 0.00002 -0.00020 29 4XZ -0.00004 0.00003 0.00015 -0.00016 0.00478 30 4YZ 0.00001 -0.00042 0.00001 0.00000 0.00031 31 3 O 1S -0.12972 -0.15185 0.03756 -0.03946 -0.00021 32 2S 0.28372 0.32662 -0.08317 0.08784 -0.00099 33 2PX 0.03292 0.04153 0.04051 -0.07130 0.00083 34 2PY 0.08811 0.06641 0.00094 -0.02739 -0.00097 35 2PZ -0.00030 -0.00043 0.00011 0.00026 0.01971 36 3S 0.26652 0.34960 -0.10236 0.12862 0.00495 37 3PX 0.00905 0.02295 0.01603 -0.03960 0.00262 38 3PY 0.03978 0.02836 0.00276 -0.01427 0.00052 39 3PZ -0.00004 -0.00017 0.00038 0.00052 0.00899 40 4XX -0.00088 0.00085 0.00274 -0.00335 -0.00031 41 4YY 0.01291 0.00459 -0.00155 -0.00057 -0.00056 42 4ZZ -0.00114 -0.00373 0.00010 0.00061 -0.00070 43 4XY 0.00530 0.00732 0.00288 -0.00571 0.00019 44 4XZ 0.00004 -0.00002 0.00008 0.00010 0.00099 45 4YZ -0.00006 -0.00009 0.00005 0.00001 0.00180 46 4 O 1S -0.13259 0.14998 0.03532 -0.03740 -0.00075 47 2S 0.28977 -0.32343 -0.07516 0.08455 0.00045 48 2PX 0.03844 -0.04438 0.03912 -0.07189 -0.00046 49 2PY -0.08766 0.06306 0.00131 0.02068 0.00127 50 2PZ -0.00034 0.00045 0.00010 0.00020 0.02147 51 3S 0.27481 -0.34379 -0.10957 0.11255 0.00592 52 3PX 0.01137 -0.02356 0.01153 -0.04152 0.00151 53 3PY -0.04023 0.02591 0.00059 0.01179 -0.00023 54 3PZ -0.00007 0.00023 0.00042 0.00056 0.01407 55 4XX -0.00070 -0.00158 0.00324 -0.00373 -0.00039 56 4YY 0.01229 -0.00405 -0.00090 0.00055 -0.00051 57 4ZZ -0.00116 0.00329 0.00136 0.00101 -0.00061 58 4XY -0.00630 0.00746 -0.00231 0.00517 -0.00010 59 4XZ 0.00003 0.00004 0.00007 0.00010 0.00156 60 4YZ 0.00006 -0.00009 -0.00005 -0.00002 -0.00174 61 5 F 1S 0.01019 0.00336 0.05252 0.01890 0.03830 62 2S -0.02396 -0.00893 -0.12747 -0.04525 -0.08091 63 2PX -0.00848 -0.00353 -0.09904 0.14537 -0.15711 64 2PY 0.00016 -0.00189 0.07718 0.08698 0.21937 65 2PZ -0.00165 -0.00222 -0.16638 -0.19164 -0.22230 66 3S -0.02268 -0.00726 -0.14063 -0.05494 -0.15432 67 3PX -0.00408 -0.00379 -0.05941 0.09461 -0.10094 68 3PY -0.00012 0.00016 0.05365 0.05942 0.14504 69 3PZ -0.00126 -0.00045 -0.11474 -0.12982 -0.14321 70 4XX -0.00069 -0.00003 -0.00540 -0.00905 0.00079 71 4YY -0.00106 -0.00084 -0.00660 -0.00081 0.00435 72 4ZZ -0.00110 -0.00109 0.00704 0.01138 0.00901 73 4XY -0.00013 0.00032 -0.00442 0.00203 -0.00680 74 4XZ 0.00058 0.00058 0.00921 -0.00400 0.00921 75 4YZ 0.00020 -0.00019 -0.00938 -0.00847 -0.01117 76 6 F 1S 0.01036 -0.00644 0.05257 0.02136 -0.00507 77 2S -0.02164 0.01327 -0.12655 -0.05661 0.01115 78 2PX -0.00923 0.00679 -0.10826 0.11981 0.02381 79 2PY -0.00031 0.00127 -0.17688 -0.23349 0.06379 80 2PZ 0.00013 -0.00045 0.01681 0.02389 0.26884 81 3S -0.02839 0.02323 -0.14204 -0.05085 0.01937 82 3PX -0.00349 0.00474 -0.06457 0.07443 0.01559 83 3PY 0.00056 -0.00166 -0.12212 -0.15899 0.04231 84 3PZ 0.00002 0.00027 0.01177 0.01625 0.18175 85 4XX 0.00081 -0.00133 -0.00440 -0.01131 0.00000 86 4YY 0.00003 0.00009 0.01021 0.01305 -0.00385 87 4ZZ 0.00052 0.00022 -0.00950 -0.00733 0.00256 88 4XY 0.00040 -0.00022 0.01094 -0.00223 -0.00230 89 4XZ -0.00006 0.00005 -0.00102 0.00016 -0.00630 90 4YZ 0.00005 -0.00003 -0.00223 -0.00234 -0.01247 91 7 F 1S 0.01030 0.00462 0.05249 0.01959 -0.03296 92 2S -0.02355 -0.01156 -0.12696 -0.04799 0.06948 93 2PX -0.00872 -0.00489 -0.10234 0.13741 0.14289 94 2PY 0.00020 -0.00114 0.10851 0.12759 -0.28144 95 2PZ 0.00137 0.00266 0.14485 0.17617 -0.09945 96 3S -0.02406 -0.01159 -0.14151 -0.05514 0.13301 97 3PX -0.00390 -0.00477 -0.06144 0.08854 0.09182 98 3PY -0.00017 0.00015 0.07509 0.08689 -0.18640 99 3PZ 0.00098 0.00010 0.09983 0.11920 -0.06178 100 4XX -0.00031 0.00022 -0.00496 -0.00953 -0.00106 101 4YY -0.00078 -0.00085 -0.00269 0.00209 -0.01030 102 4ZZ -0.00070 -0.00120 0.00316 0.00755 -0.00105 103 4XY -0.00019 0.00008 -0.00644 0.00241 0.00900 104 4XZ -0.00051 -0.00060 -0.00831 0.00285 0.00579 105 4YZ -0.00025 0.00013 0.01152 0.01084 -0.01042 16 17 18 19 20 O O O O O Eigenvalues -- -0.79269 -0.68880 -0.68745 -0.68173 -0.64005 1 1 C 1S -0.00039 0.00710 -0.00195 0.00996 0.00018 2 2S 0.00178 -0.00994 0.00273 -0.01872 -0.00007 3 2PX 0.00110 -0.01515 0.00452 -0.03549 0.00452 4 2PY 0.29490 -0.06240 0.04246 0.04482 0.01004 5 2PZ 0.00759 0.03924 0.07065 -0.01178 -0.09950 6 3S -0.00916 -0.04462 0.01156 -0.01647 -0.00346 7 3PX 0.00307 0.04821 -0.01357 0.05597 -0.00071 8 3PY 0.05072 0.03774 -0.02621 -0.02243 -0.00654 9 3PZ 0.00191 -0.01153 -0.02125 0.00281 0.06202 10 4XX 0.00040 0.01341 -0.00376 0.02423 0.00042 11 4YY 0.00809 -0.02879 0.00755 0.00754 0.00921 12 4ZZ -0.00972 0.01974 -0.00508 -0.02278 -0.00977 13 4XY 0.02514 0.00752 -0.00502 -0.00647 0.00249 14 4XZ 0.00070 -0.00710 -0.01280 0.00257 -0.02292 15 4YZ -0.00342 -0.00788 -0.03200 -0.00080 0.02551 16 2 C 1S -0.00255 -0.05976 0.01726 -0.09809 -0.00015 17 2S 0.00296 0.13251 -0.03866 0.23056 -0.00031 18 2PX -0.00190 -0.03652 0.00942 -0.03554 -0.00336 19 2PY 0.02078 -0.01984 0.01387 0.01901 -0.00192 20 2PZ 0.00098 0.02122 0.03796 -0.00617 0.02961 21 3S 0.02805 0.14111 -0.03919 0.14530 0.00259 22 3PX 0.00624 0.04104 -0.01228 0.04890 -0.00067 23 3PY 0.01177 -0.05240 0.03581 0.03103 0.00049 24 3PZ 0.00067 0.02119 0.03806 -0.00695 0.01747 25 4XX -0.00028 -0.00228 0.00053 -0.00290 -0.00023 26 4YY 0.00037 -0.00058 0.00000 0.00342 -0.00005 27 4ZZ -0.00078 -0.00497 0.00154 -0.00933 -0.00008 28 4XY 0.00770 -0.00328 0.00216 0.00188 -0.00006 29 4XZ 0.00010 0.00195 0.00356 -0.00056 -0.00173 30 4YZ 0.00014 -0.00078 -0.00285 -0.00003 -0.00015 31 3 O 1S -0.00985 0.04184 -0.01489 0.05158 0.00106 32 2S 0.02640 -0.08363 0.02920 -0.11592 -0.00241 33 2PX -0.02510 0.04345 -0.02207 0.04925 0.00203 34 2PY -0.00427 0.14063 -0.04412 0.19095 0.00326 35 2PZ 0.00023 0.01674 0.03540 -0.00536 0.02973 36 3S 0.02298 -0.19574 0.07639 -0.16949 -0.00430 37 3PX -0.02265 0.01218 -0.00967 0.02114 0.00161 38 3PY -0.00484 0.07888 -0.02202 0.12974 0.00138 39 3PZ -0.00082 0.01062 0.02506 -0.00282 0.02142 40 4XX -0.00091 0.00124 -0.00163 -0.00388 0.00012 41 4YY 0.00112 0.01406 -0.00453 0.01479 0.00008 42 4ZZ 0.00263 0.00118 -0.00041 -0.00235 -0.00009 43 4XY -0.00199 0.00446 -0.00165 0.00626 0.00013 44 4XZ -0.00008 0.00144 0.00331 -0.00022 0.00146 45 4YZ 0.00001 0.00095 0.00212 -0.00038 0.00208 46 4 O 1S 0.01247 0.02830 -0.00534 0.06340 -0.00031 47 2S -0.02408 -0.06070 0.01277 -0.14141 0.00136 48 2PX 0.02325 0.00935 0.00528 0.09866 -0.00444 49 2PY -0.01139 -0.12244 0.03076 -0.21175 -0.00211 50 2PZ 0.00078 0.01283 0.02046 -0.00577 0.02749 51 3S -0.05548 -0.09303 0.00534 -0.23698 -0.00113 52 3PX 0.00941 -0.00810 0.00666 0.05519 -0.00363 53 3PY -0.00266 -0.08334 0.02431 -0.13585 -0.00125 54 3PZ 0.00106 0.00465 0.00438 -0.00291 0.01816 55 4XX 0.00289 -0.00424 0.00230 -0.00047 -0.00003 56 4YY 0.00234 0.01066 -0.00233 0.01517 0.00051 57 4ZZ 0.00117 0.00078 -0.00009 -0.00348 0.00024 58 4XY -0.00107 -0.00360 0.00065 -0.00985 0.00008 59 4XZ 0.00011 0.00056 0.00029 -0.00023 0.00138 60 4YZ -0.00003 -0.00068 -0.00126 0.00037 -0.00177 61 5 F 1S -0.01597 0.00422 0.00383 -0.00256 -0.00259 62 2S 0.03469 -0.01051 -0.01041 0.01375 0.00917 63 2PX 0.06510 -0.19861 -0.28162 0.32142 -0.23869 64 2PY 0.17588 0.14762 -0.23466 -0.12848 -0.05272 65 2PZ 0.22105 0.04900 -0.10507 -0.06345 0.37043 66 3S 0.06171 -0.00891 -0.00828 -0.01443 -0.01032 67 3PX 0.04204 -0.14752 -0.20448 0.23258 -0.16552 68 3PY 0.12236 0.10459 -0.16788 -0.09503 -0.04306 69 3PZ 0.14801 0.03522 -0.07639 -0.03734 0.27338 70 4XX 0.00006 0.00517 0.00559 -0.00228 0.00898 71 4YY 0.00840 0.00106 -0.00915 0.00144 0.00342 72 4ZZ -0.01313 -0.00446 0.00429 0.00602 -0.01691 73 4XY -0.00305 -0.00469 -0.00305 0.00608 -0.00221 74 4XZ -0.00660 0.00664 0.01045 -0.01096 0.00065 75 4YZ -0.00456 -0.00425 0.00505 0.00464 0.00940 76 6 F 1S 0.03999 -0.00488 0.00229 0.00226 0.00052 77 2S -0.08720 0.02020 -0.01016 0.00088 -0.00226 78 2PX -0.19808 0.41372 -0.18621 -0.02555 0.04132 79 2PY -0.29450 -0.03091 -0.02595 -0.01800 -0.04956 80 2PZ 0.06263 -0.12369 -0.29315 0.02931 0.30157 81 3S -0.15344 -0.01045 0.00725 -0.02061 0.00338 82 3PX -0.12867 0.29945 -0.13571 -0.01944 0.02810 83 3PY -0.19265 -0.01602 -0.02212 -0.00723 -0.03806 84 3PZ 0.04195 -0.09081 -0.21242 0.02091 0.21102 85 4XX 0.00088 -0.00608 0.00247 0.00454 -0.00196 86 4YY 0.01364 0.00598 -0.00059 0.00174 0.00272 87 4ZZ -0.00295 0.00641 -0.00554 0.00177 -0.00023 88 4XY 0.01339 -0.01547 0.00743 0.00118 -0.00037 89 4XZ -0.00211 0.00250 0.00183 -0.00024 -0.00482 90 4YZ -0.00350 0.00498 0.01073 -0.00113 -0.00821 91 7 F 1S -0.02500 -0.00035 -0.00587 -0.00155 0.00197 92 2S 0.05367 0.00146 0.01688 0.01263 -0.00750 93 2PX 0.10959 0.10270 0.37698 0.25420 0.16911 94 2PY 0.05877 0.23563 0.01574 -0.13294 -0.00596 95 2PZ -0.28491 -0.15085 -0.01749 0.10914 0.35642 96 3S 0.09787 0.00146 0.00773 -0.02029 0.00974 97 3PX 0.07056 0.07187 0.27567 0.18443 0.11643 98 3PY 0.04413 0.16835 0.01161 -0.10041 0.00300 99 3PZ -0.19029 -0.10927 -0.01490 0.07093 0.25957 100 4XX -0.00051 -0.00140 -0.00789 -0.00061 -0.00699 101 4YY 0.00660 0.00914 0.00530 -0.00074 -0.00265 102 4ZZ -0.01433 -0.00730 0.00238 0.00883 0.01272 103 4XY 0.00064 0.00029 0.00901 0.00685 0.00304 104 4XZ 0.00912 0.00418 0.01152 0.00730 -0.00178 105 4YZ -0.00351 0.00285 -0.00123 -0.00309 0.00959 21 22 23 24 25 O O O O O Eigenvalues -- -0.63953 -0.62674 -0.60451 -0.59182 -0.54594 1 1 C 1S -0.00053 -0.00002 -0.01334 -0.00091 0.00000 2 2S -0.00009 -0.00014 0.02387 -0.00008 -0.00079 3 2PX -0.00864 0.00012 -0.16931 -0.00448 0.00022 4 2PY -0.09491 -0.00146 0.00610 -0.01180 0.00000 5 2PZ -0.01069 -0.00175 -0.00247 -0.00006 -0.00905 6 3S 0.00976 0.00073 0.10228 0.00959 0.00280 7 3PX 0.00052 -0.00021 0.02896 -0.00175 -0.00134 8 3PY 0.05994 0.00376 -0.00786 0.02423 0.00035 9 3PZ 0.00660 0.00263 0.00222 0.00024 0.00426 10 4XX -0.00042 -0.00005 0.03132 0.00019 -0.00005 11 4YY -0.01943 -0.00023 -0.01436 -0.00364 0.00110 12 4ZZ 0.01997 0.00026 -0.01373 0.00316 -0.00120 13 4XY -0.02538 -0.00045 0.00111 -0.00800 0.00001 14 4XZ -0.00266 -0.00032 0.00002 -0.00005 -0.00841 15 4YZ 0.00996 0.00091 -0.00009 0.00116 0.00401 16 2 C 1S 0.00023 0.00002 0.01027 0.00177 0.00041 17 2S 0.00110 0.00000 -0.02587 -0.00493 -0.00029 18 2PX 0.00789 -0.00015 0.30721 0.00286 -0.00015 19 2PY 0.01844 -0.00154 -0.00666 0.36495 -0.00007 20 2PZ 0.00320 0.00563 0.00060 0.00015 0.32342 21 3S -0.00337 -0.00100 0.04418 -0.00048 -0.00566 22 3PX 0.00041 0.00008 0.10768 0.00254 -0.00080 23 3PY -0.00137 -0.00864 0.00512 -0.00020 -0.00046 24 3PZ 0.00196 -0.00247 -0.00014 0.00005 0.17962 25 4XX 0.00042 -0.00003 0.00478 0.00020 -0.00011 26 4YY 0.00035 -0.00003 0.00326 -0.00095 -0.00013 27 4ZZ 0.00021 0.00001 0.00228 0.00048 0.00032 28 4XY 0.00048 0.00031 0.00028 -0.01063 0.00000 29 4XZ -0.00018 -0.00011 0.00008 -0.00001 -0.01345 30 4YZ -0.00006 -0.00016 -0.00002 0.00037 0.00055 31 3 O 1S -0.00739 0.00021 -0.02469 -0.05573 0.00020 32 2S 0.01912 0.00085 0.05092 0.12412 -0.00064 33 2PX -0.02744 -0.00105 0.15029 -0.21319 0.00130 34 2PY -0.01284 0.00206 -0.21392 -0.30552 0.00270 35 2PZ 0.00410 0.00768 0.00184 0.00225 0.33273 36 3S 0.02218 -0.00695 0.11302 0.22176 -0.00008 37 3PX -0.02150 -0.00248 0.10014 -0.14535 0.00145 38 3PY -0.00486 0.00053 -0.13347 -0.19712 0.00201 39 3PZ 0.00316 0.00947 0.00158 0.00141 0.23358 40 4XX -0.00057 0.00011 0.00841 -0.00353 0.00012 41 4YY 0.00123 0.00062 -0.01877 -0.01724 0.00016 42 4ZZ 0.00119 0.00050 0.00019 0.00483 -0.00033 43 4XY -0.00122 0.00002 0.00447 -0.01774 0.00018 44 4XZ 0.00029 0.00110 0.00018 0.00006 0.01038 45 4YZ 0.00022 0.00070 0.00019 0.00021 0.02408 46 4 O 1S 0.00600 -0.00023 -0.03000 0.05163 0.00014 47 2S -0.01591 -0.00103 0.06161 -0.11480 -0.00066 48 2PX 0.03588 0.00062 0.11640 0.24117 0.00117 49 2PY 0.00055 0.00176 0.24552 -0.26672 -0.00281 50 2PZ 0.00216 0.00538 0.00197 -0.00201 0.33961 51 3S -0.01553 0.00780 0.13441 -0.20718 0.00072 52 3PX 0.02749 0.00249 0.07849 0.16349 0.00148 53 3PY 0.00428 0.00008 0.15188 -0.17023 -0.00228 54 3PZ 0.00105 0.00705 0.00168 -0.00121 0.24139 55 4XX 0.00142 -0.00022 0.00701 0.00595 0.00006 56 4YY -0.00220 -0.00064 -0.02082 0.01354 0.00012 57 4ZZ -0.00132 -0.00060 0.00041 -0.00434 -0.00040 58 4XY -0.00074 -0.00001 -0.00178 -0.01868 -0.00022 59 4XZ 0.00001 0.00085 0.00018 -0.00007 0.01258 60 4YZ -0.00019 -0.00058 -0.00022 0.00018 -0.02401 61 5 F 1S 0.00101 -0.00008 0.00266 -0.00001 0.00182 62 2S -0.00266 0.00094 0.00475 0.00005 -0.00529 63 2PX 0.09788 -0.00576 0.21578 -0.03573 0.10309 64 2PY 0.30990 -0.35806 -0.00501 -0.01316 -0.00466 65 2PZ 0.01191 -0.15839 0.02702 -0.00964 0.00098 66 3S 0.00037 -0.00134 -0.04756 0.00143 -0.00778 67 3PX 0.06882 -0.00356 0.16055 -0.02474 0.07705 68 3PY 0.21863 -0.25820 -0.01065 -0.01307 -0.00531 69 3PZ 0.00473 -0.11388 0.03476 -0.00831 0.00173 70 4XX -0.00302 0.00052 0.00413 -0.00008 -0.00116 71 4YY 0.00504 -0.00817 0.00416 -0.00064 -0.00084 72 4ZZ 0.00007 0.00837 -0.00027 0.00079 -0.00045 73 4XY -0.00362 0.00610 0.00340 -0.00021 0.00170 74 4XZ -0.00299 0.00286 -0.00615 0.00093 -0.00289 75 4YZ -0.00844 0.00819 0.00221 0.00093 0.00012 76 6 F 1S -0.00255 0.00001 0.00305 0.00054 -0.00019 77 2S 0.01055 0.00049 -0.00283 0.00278 0.00088 78 2PX -0.23241 -0.00832 0.25579 0.09419 -0.01123 79 2PY 0.38329 0.04654 -0.01915 0.00472 -0.00289 80 2PZ 0.01281 0.40014 0.00182 0.00014 -0.03557 81 3S -0.01381 -0.00186 -0.03374 -0.01600 -0.00014 82 3PX -0.15949 -0.00576 0.18707 0.06946 -0.00803 83 3PY 0.28313 0.03385 0.00088 0.00506 -0.00218 84 3PZ 0.00718 0.28738 -0.00016 -0.00069 -0.02635 85 4XX 0.00994 0.00049 0.00003 0.00087 0.00024 86 4YY -0.01949 -0.00231 -0.00156 0.00199 0.00035 87 4ZZ 0.00677 0.00226 0.00126 0.00141 0.00005 88 4XY 0.00058 -0.00060 -0.00867 -0.00267 0.00039 89 4XZ -0.00086 -0.00738 0.00071 0.00031 0.00010 90 4YZ 0.00169 -0.01242 0.00044 0.00001 0.00143 91 7 F 1S 0.00198 0.00012 0.00275 -0.00007 -0.00167 92 2S -0.00633 -0.00118 0.00300 -0.00057 0.00498 93 2PX 0.18696 0.01384 0.22699 -0.05104 -0.09221 94 2PY 0.31824 0.32929 -0.00290 -0.00548 0.00751 95 2PZ 0.08455 -0.22738 -0.01751 0.00929 -0.00598 96 3S 0.00461 0.00217 -0.04459 0.00422 0.00638 97 3PX 0.13035 0.00947 0.16824 -0.03601 -0.06849 98 3PY 0.22806 0.23702 -0.01176 -0.00698 0.00743 99 3PZ 0.06717 -0.16298 -0.02579 0.00893 -0.00398 100 4XX -0.00662 -0.00087 0.00312 -0.00027 0.00107 101 4YY 0.00699 0.01055 0.00281 -0.00098 0.00100 102 4ZZ 0.00306 -0.01031 0.00017 0.00048 0.00014 103 4XY -0.00167 -0.00555 0.00497 -0.00059 -0.00210 104 4XZ 0.00318 0.00436 0.00567 -0.00127 -0.00224 105 4YZ 0.01125 0.00386 -0.00267 -0.00052 -0.00009 26 27 28 29 30 O O O V V Eigenvalues -- -0.41286 -0.40580 -0.38843 0.21084 0.37940 1 1 C 1S 0.00617 0.05445 -0.00006 -0.00124 0.00839 2 2S -0.01107 -0.13273 0.00029 0.00581 -0.03619 3 2PX 0.03109 0.28208 -0.00045 -0.00871 0.04188 4 2PY -0.00328 -0.01050 -0.00118 0.00039 0.56161 5 2PZ 0.00052 0.00487 -0.00422 0.20866 -0.00065 6 3S -0.04670 -0.28817 -0.00017 0.00738 -0.09527 7 3PX 0.01920 0.11102 0.00002 -0.01118 0.11171 8 3PY 0.03831 -0.01785 -0.01119 0.00156 0.86965 9 3PZ 0.00082 0.00625 -0.02662 0.42738 -0.00358 10 4XX -0.00156 -0.02256 0.00004 0.00187 -0.00828 11 4YY 0.00014 0.01063 0.00007 0.00297 -0.02682 12 4ZZ 0.00176 0.00715 -0.00010 -0.00325 0.02627 13 4XY -0.00233 0.00232 0.00018 -0.00010 -0.03988 14 4XZ -0.00004 -0.00068 0.00011 -0.03612 -0.00029 15 4YZ 0.00031 -0.00012 -0.00041 0.01078 0.00924 16 2 C 1S -0.00131 -0.00430 0.00001 0.00145 -0.01092 17 2S -0.00016 0.00012 -0.00002 0.00268 -0.03080 18 2PX -0.01233 -0.14908 0.00022 0.00451 -0.02303 19 2PY -0.06181 0.00174 -0.00002 0.00000 0.06429 20 2PZ 0.00024 0.00152 0.00049 0.42430 0.00069 21 3S 0.01033 -0.08811 0.00008 -0.03891 0.39961 22 3PX 0.01226 0.06949 -0.00020 -0.00073 -0.00035 23 3PY 0.06803 -0.00586 0.00793 0.00009 0.63693 24 3PZ 0.00018 0.00060 0.00381 0.51905 0.00410 25 4XX -0.00812 -0.05470 0.00010 0.00150 -0.00999 26 4YY 0.00699 0.04719 -0.00008 0.00019 0.00114 27 4ZZ -0.00043 -0.00383 0.00000 -0.00045 0.00198 28 4XY 0.04431 -0.00777 -0.00008 0.00006 0.03473 29 4XZ 0.00002 0.00029 0.00184 0.03437 -0.00003 30 4YZ 0.00020 -0.00008 -0.05389 0.00191 0.00091 31 3 O 1S -0.00141 -0.00173 -0.00008 -0.00058 -0.02591 32 2S -0.00122 -0.00692 -0.00058 -0.00132 0.05865 33 2PX -0.31969 0.42755 -0.00043 -0.00329 0.13558 34 2PY 0.27566 -0.02146 0.00332 0.00121 0.00511 35 2PZ -0.00117 -0.00181 0.43786 -0.26772 0.00343 36 3S 0.03235 0.05138 0.00482 0.01333 0.34410 37 3PX -0.25087 0.35148 0.00055 -0.00018 0.21024 38 3PY 0.22255 0.00029 0.00372 0.00597 0.07063 39 3PZ -0.00165 -0.00146 0.38155 -0.36842 -0.00220 40 4XX -0.01505 0.00365 -0.00020 -0.00035 -0.00847 41 4YY 0.01440 -0.00407 -0.00007 -0.00055 0.00511 42 4ZZ -0.00199 -0.00585 -0.00040 -0.00136 0.00617 43 4XY -0.00808 0.01441 0.00011 0.00033 0.00413 44 4XZ -0.00008 -0.00008 0.01151 0.00543 -0.00088 45 4YZ -0.00011 -0.00002 0.02203 0.00643 0.00018 46 4 O 1S 0.00116 -0.00231 0.00009 -0.00058 0.03843 47 2S 0.00146 -0.00442 0.00048 -0.00158 -0.04288 48 2PX 0.38382 0.35410 -0.00087 -0.00342 -0.11431 49 2PY 0.29856 -0.01100 0.00327 -0.00112 0.02816 50 2PZ 0.00089 -0.00319 -0.42894 -0.28256 -0.00367 51 3S -0.02920 0.05559 -0.00478 0.01363 -0.62371 52 3PX 0.29882 0.29160 -0.00163 0.00011 -0.26213 53 3PY 0.23828 -0.02519 0.00354 -0.00587 0.20365 54 3PZ 0.00130 -0.00286 -0.37516 -0.37201 0.00090 55 4XX 0.01629 0.00245 0.00013 -0.00048 0.01410 56 4YY -0.01525 -0.00159 0.00007 -0.00070 0.00313 57 4ZZ 0.00176 -0.00536 0.00038 -0.00143 0.01587 58 4XY -0.00881 -0.01191 0.00015 -0.00036 0.00971 59 4XZ 0.00003 -0.00015 -0.01253 0.00770 0.00067 60 4YZ -0.00012 0.00010 0.02106 -0.00581 0.00010 61 5 F 1S -0.00220 -0.00509 -0.00089 0.02807 -0.02494 62 2S 0.00322 0.00362 -0.01297 -0.03679 0.04140 63 2PX -0.03613 -0.10366 0.01462 0.10525 -0.07098 64 2PY -0.01563 0.03024 0.01077 -0.06721 -0.09802 65 2PZ -0.01219 -0.02453 0.00159 0.05706 -0.13197 66 3S 0.01882 0.04779 0.03410 -0.28755 0.24836 67 3PX -0.02977 -0.09480 0.00284 0.12308 -0.11057 68 3PY -0.01322 0.02672 0.01065 -0.10009 -0.11125 69 3PZ -0.01584 -0.02820 -0.00210 0.10382 -0.19565 70 4XX -0.00094 -0.00479 -0.00563 0.01416 -0.00594 71 4YY -0.00154 -0.00163 -0.00676 0.00613 0.00408 72 4ZZ 0.00164 0.00019 -0.00780 0.00601 -0.01311 73 4XY -0.00102 0.00082 0.00079 -0.00455 -0.01340 74 4XZ 0.00076 0.00116 0.00027 -0.00030 -0.01153 75 4YZ 0.00033 -0.00219 -0.00072 0.00141 -0.00613 76 6 F 1S 0.00354 -0.00550 -0.00031 -0.00282 0.05774 77 2S -0.00857 -0.00548 -0.00312 0.00311 -0.11184 78 2PX 0.05211 -0.09704 0.00305 -0.00926 0.16574 79 2PY -0.01165 -0.03535 -0.00032 -0.01468 0.16489 80 2PZ -0.00318 -0.00049 0.01191 -0.07041 -0.02942 81 3S -0.02026 0.07409 0.00994 0.03070 -0.56566 82 3PX 0.03656 -0.09504 0.00037 -0.01136 0.23501 83 3PY -0.00094 -0.03899 -0.00136 -0.02423 0.29242 84 3PZ -0.00338 0.00042 0.01069 -0.11077 -0.04686 85 4XX 0.00058 -0.00796 -0.00147 -0.00122 0.00764 86 4YY -0.00101 -0.00335 -0.00189 -0.00045 0.00124 87 4ZZ -0.00124 -0.00767 -0.00165 -0.00167 0.00276 88 4XY -0.00325 0.00031 0.00005 -0.00080 0.01128 89 4XZ 0.00013 -0.00024 0.00106 -0.00562 -0.00255 90 4YZ 0.00026 -0.00028 -0.00121 0.00205 -0.00098 91 7 F 1S -0.00298 -0.00493 0.00113 -0.02466 -0.03497 92 2S 0.00414 0.00059 0.01570 0.03038 0.06185 93 2PX -0.04713 -0.09837 -0.01739 -0.09065 -0.10312 94 2PY -0.01446 0.03762 -0.00764 0.08151 -0.03686 95 2PZ 0.01439 0.01392 -0.00059 0.02502 0.16127 96 3S 0.02544 0.05344 -0.04283 0.25742 0.34276 97 3PX -0.03854 -0.09225 -0.00329 -0.10845 -0.15598 98 3PY -0.00896 0.03452 -0.00885 0.12429 -0.02291 99 3PZ 0.01846 0.01901 -0.00440 0.05438 0.24187 100 4XX -0.00138 -0.00553 0.00688 -0.01247 -0.00745 101 4YY -0.00172 -0.00182 0.00847 -0.00572 0.00430 102 4ZZ 0.00139 -0.00215 0.00914 -0.00728 -0.01292 103 4XY -0.00162 0.00084 -0.00048 0.00520 -0.00769 104 4XZ -0.00096 -0.00131 0.00005 -0.00213 0.01428 105 4YZ 0.00054 0.00244 -0.00042 0.00160 0.00105 31 32 33 34 35 V V V V V Eigenvalues -- 0.45027 0.45152 0.45456 0.53638 0.66363 1 1 C 1S -0.02793 -0.03462 0.17456 0.09650 0.00146 2 2S -0.04742 0.06733 -0.39655 -0.09841 -0.02843 3 2PX 0.47257 0.03977 -0.10459 0.23449 0.11188 4 2PY -0.06146 0.00202 -0.02240 0.00017 -0.41688 5 2PZ -0.01828 0.57287 0.10344 0.01091 -0.00179 6 3S 0.19740 0.36295 -1.60619 -2.01945 0.21988 7 3PX 1.23401 0.06185 -0.32206 1.59090 -0.35501 8 3PY -0.01493 0.00052 0.00385 0.15983 -1.46390 9 3PZ -0.07114 1.23782 0.21470 -0.00031 -0.00721 10 4XX 0.01789 0.00545 -0.01441 0.04825 0.01179 11 4YY -0.01050 0.00848 -0.01208 -0.00427 0.00382 12 4ZZ -0.00821 -0.00640 -0.01209 -0.00832 -0.02773 13 4XY 0.00329 -0.00070 0.00343 -0.00076 -0.00805 14 4XZ -0.00004 -0.00962 -0.00282 0.00047 0.00028 15 4YZ -0.00182 0.02639 0.00449 0.00042 -0.00563 16 2 C 1S -0.10365 0.01242 -0.09594 -0.05893 0.00120 17 2S -0.09178 -0.00233 0.04495 0.21606 0.05843 18 2PX 0.02960 -0.01820 0.14561 0.44654 0.08963 19 2PY -0.00407 0.00028 -0.00088 0.01127 0.18804 20 2PZ 0.02270 -0.33972 -0.05833 -0.00614 0.00171 21 3S 2.96101 -0.25648 1.80332 0.42635 -0.41407 22 3PX -0.17040 -0.02255 -0.20050 2.40782 -0.29491 23 3PY -0.10614 0.01811 -0.10965 -0.23871 3.90557 24 3PZ 0.05476 -0.65485 -0.10353 0.00553 0.00032 25 4XX -0.03127 0.00378 -0.02442 -0.00069 -0.00560 26 4YY 0.00904 -0.00106 0.00746 -0.01871 0.00499 27 4ZZ 0.00977 -0.00276 0.02056 0.01347 0.00442 28 4XY -0.00486 0.00056 -0.00299 0.00428 -0.04805 29 4XZ -0.00062 0.02725 0.00558 -0.00003 -0.00032 30 4YZ -0.00032 0.00483 0.00083 -0.00003 -0.00068 31 3 O 1S 0.06142 -0.00530 0.04642 -0.03691 -0.08552 32 2S -0.08682 -0.00096 -0.05778 0.07980 0.05177 33 2PX -0.03540 0.00111 -0.03455 -0.13866 0.02645 34 2PY -0.11884 0.01305 -0.10386 0.06282 -0.02041 35 2PZ -0.00892 0.13785 0.02401 0.00246 -0.00636 36 3S -1.01533 0.10442 -0.74981 0.55026 2.40364 37 3PX -0.15150 0.02933 -0.14631 -0.34455 0.65293 38 3PY -0.60714 0.05305 -0.43348 0.46231 0.78386 39 3PZ -0.01483 0.23659 0.04109 -0.00235 -0.00876 40 4XX 0.01034 -0.00219 0.01059 -0.00304 -0.01057 41 4YY -0.02818 -0.00128 -0.01633 0.02866 0.01036 42 4ZZ 0.03084 -0.00616 0.02793 -0.00507 -0.04569 43 4XY -0.01536 0.00056 -0.00391 0.02668 0.03004 44 4XZ 0.00014 0.00123 0.00007 -0.00106 0.00097 45 4YZ 0.00134 -0.01724 -0.00285 -0.00037 -0.00030 46 4 O 1S 0.05629 -0.00455 0.04176 -0.04567 0.08396 47 2S -0.08081 -0.00199 -0.05620 0.05532 -0.08556 48 2PX -0.02803 0.00007 -0.03227 -0.14838 -0.06859 49 2PY 0.11335 -0.01178 0.09757 -0.07161 -0.05217 50 2PZ -0.00735 0.11574 0.02025 0.00175 0.00552 51 3S -0.90116 0.08366 -0.62387 0.92324 -2.27181 52 3PX -0.15157 0.02693 -0.13729 -0.24963 -0.66856 53 3PY 0.56710 -0.04555 0.38979 -0.56963 0.67522 54 3PZ -0.01592 0.24752 0.04241 -0.00398 0.00765 55 4XX 0.00724 -0.00256 0.00965 -0.00750 0.01504 56 4YY -0.02669 -0.00154 -0.01698 0.01674 -0.03152 57 4ZZ 0.03009 -0.00600 0.02547 -0.01988 0.03071 58 4XY 0.01702 -0.00070 0.00503 -0.03169 0.02514 59 4XZ -0.00008 0.00409 0.00056 -0.00097 -0.00078 60 4YZ -0.00137 0.01770 0.00295 0.00046 -0.00066 61 5 F 1S 0.03244 0.06561 -0.04050 -0.00274 0.01037 62 2S -0.11533 -0.09462 0.08465 0.01944 0.01686 63 2PX -0.03850 0.09615 0.00801 -0.10143 -0.02310 64 2PY -0.04432 -0.14146 0.06362 -0.00623 0.04580 65 2PZ 0.10984 0.15785 -0.16879 -0.01070 0.08915 66 3S -0.25487 -0.76977 0.37091 0.01381 -0.24782 67 3PX -0.09450 0.19584 -0.03091 -0.16610 0.04186 68 3PY -0.10101 -0.26018 0.11988 -0.01408 0.12815 69 3PZ 0.25190 0.32540 -0.29484 -0.01460 0.14865 70 4XX -0.01579 0.01094 0.00590 0.01102 -0.00610 71 4YY -0.03082 0.01865 0.00181 0.00116 0.00753 72 4ZZ -0.02514 0.01324 -0.00209 0.00750 0.03852 73 4XY 0.00449 -0.00836 -0.00243 0.00396 -0.00850 74 4XZ -0.01348 0.00676 -0.00012 -0.01086 0.00254 75 4YZ 0.00019 -0.00474 0.00211 -0.00139 0.00208 76 6 F 1S 0.03310 0.00565 -0.05499 0.00357 -0.03764 77 2S -0.05535 -0.01933 0.14475 0.05244 0.00140 78 2PX -0.07370 -0.00351 -0.06073 -0.11903 0.03426 79 2PY 0.11383 0.01389 -0.22053 0.00646 -0.09870 80 2PZ -0.00143 -0.16448 -0.00620 -0.00158 0.02350 81 3S -0.38821 -0.03437 0.47041 -0.17118 0.72266 82 3PX -0.08811 -0.00143 -0.10967 -0.15399 -0.08206 83 3PY 0.28092 0.02832 -0.39734 0.04088 -0.26985 84 3PZ -0.01359 -0.24316 -0.00359 -0.00661 0.04592 85 4XX 0.00069 -0.00338 0.01310 0.02401 -0.01515 86 4YY 0.00324 -0.00472 0.01392 0.02459 -0.03003 87 4ZZ 0.00008 -0.00252 0.01901 0.02253 -0.02484 88 4XY -0.01554 -0.00352 -0.00207 -0.01129 -0.01746 89 4XZ 0.00299 -0.01656 -0.00250 0.00153 0.00296 90 4YZ -0.00028 -0.01135 -0.00147 -0.00114 0.00197 91 7 F 1S 0.03889 -0.03774 -0.05916 -0.00301 0.01716 92 2S -0.11081 0.04281 0.11805 0.02752 0.01696 93 2PX -0.03341 -0.08823 -0.03636 -0.10579 -0.02700 94 2PY -0.08375 0.12875 0.14862 -0.00337 0.01420 95 2PZ -0.10686 0.01893 0.17845 0.01247 -0.11374 96 3S -0.35933 0.48201 0.58272 0.00288 -0.37408 97 3PX -0.06784 -0.15751 -0.10368 -0.16872 0.06281 98 3PY -0.18526 0.23220 0.27550 -0.00944 0.04915 99 3PZ -0.24909 0.07469 0.32482 0.01468 -0.19598 100 4XX -0.01129 -0.01250 0.00357 0.01355 -0.00428 101 4YY -0.02217 -0.02015 -0.00179 0.00453 0.01578 102 4ZZ -0.01707 -0.00719 -0.00004 0.01088 0.04290 103 4XY 0.00566 0.01244 0.00136 0.00576 -0.00683 104 4XZ 0.01233 0.00315 0.00234 0.01075 -0.00683 105 4YZ 0.00123 -0.00147 -0.00349 0.00227 0.00741 36 37 38 39 40 V V V V V Eigenvalues -- 0.69852 0.74850 0.79719 0.84254 0.84762 1 1 C 1S 0.01813 -0.00032 0.00135 -0.01607 0.00823 2 2S -0.78124 -0.00644 0.13183 -0.57671 0.28840 3 2PX -0.68654 -0.00059 0.01039 0.18997 -0.10515 4 2PY -0.07501 0.00074 -0.79558 -0.05452 0.02334 5 2PZ 0.00526 -0.76742 0.00233 -0.22109 -0.40793 6 3S 0.77988 0.03889 -0.50923 1.99101 -0.97224 7 3PX 1.83155 0.00309 0.07159 -0.84315 0.43683 8 3PY -0.10602 -0.00105 2.48130 0.32514 -0.14763 9 3PZ 0.00459 1.36648 -0.00558 0.81992 1.51727 10 4XX -0.10376 0.00060 -0.00771 0.00541 -0.00078 11 4YY 0.07165 -0.02049 0.07614 -0.01537 -0.00896 12 4ZZ 0.05549 0.02356 -0.08005 -0.02826 0.03423 13 4XY 0.00888 0.00055 0.08745 0.01208 -0.00507 14 4XZ -0.00363 0.07071 0.00085 0.01272 0.02159 15 4YZ -0.00053 -0.08047 -0.02817 -0.03227 -0.05345 16 2 C 1S 0.01498 -0.00005 -0.01005 0.07520 -0.04104 17 2S -0.34414 0.01234 -0.01867 -0.57646 0.34420 18 2PX -0.29577 0.00950 -0.11899 0.64214 -0.33904 19 2PY 0.01010 0.00013 -0.19176 -0.03008 0.01326 20 2PZ -0.00459 -0.57643 -0.00703 0.39237 0.71990 21 3S 1.16028 -0.02775 0.27120 -0.82120 0.33583 22 3PX 0.76659 -0.01992 0.34418 -1.38850 0.71708 23 3PY 0.41079 -0.00050 -1.80354 -0.40043 0.18715 24 3PZ 0.00496 0.31839 0.01153 -0.79447 -1.44895 25 4XX 0.02074 0.00272 -0.00209 -0.09089 0.05235 26 4YY -0.03201 0.00166 -0.02181 0.10055 -0.05704 27 4ZZ -0.03988 -0.00046 0.00848 -0.07281 0.04105 28 4XY -0.00828 0.00014 -0.03506 -0.00393 0.00252 29 4XZ 0.00090 -0.00917 0.00018 0.00237 0.00847 30 4YZ -0.00005 0.00273 0.00049 0.00250 0.00423 31 3 O 1S -0.01520 -0.00002 0.02624 -0.01414 0.00811 32 2S -0.00620 -0.00438 0.08788 0.00712 -0.01299 33 2PX -0.01901 -0.00173 0.09169 0.05373 -0.03378 34 2PY 0.02531 0.00077 -0.08581 0.20763 -0.11482 35 2PZ -0.00004 -0.04128 0.00712 0.06285 0.11957 36 3S 0.29507 0.00870 -1.11301 -0.19924 0.12546 37 3PX 0.05846 0.00430 -0.25158 0.12018 -0.05841 38 3PY 0.09659 0.00006 -0.30695 0.02988 -0.01407 39 3PZ -0.00075 -0.01546 -0.00047 0.09823 0.17671 40 4XX -0.01899 -0.00055 0.00489 0.04675 -0.02649 41 4YY 0.00444 -0.00275 0.06851 -0.12649 0.06821 42 4ZZ -0.01773 -0.00143 0.04640 0.00707 -0.00850 43 4XY -0.01178 -0.00014 0.01665 -0.01141 0.00806 44 4XZ -0.00005 0.00089 -0.00207 0.02017 0.03702 45 4YZ -0.00047 -0.03853 -0.00033 0.02093 0.03616 46 4 O 1S 0.00301 -0.00013 -0.02401 -0.02968 0.01531 47 2S -0.01765 -0.00497 -0.04639 0.03998 -0.03347 48 2PX -0.01857 -0.00194 -0.08056 0.04779 -0.03368 49 2PY -0.03972 -0.00046 -0.02645 -0.19939 0.10987 50 2PZ 0.00115 -0.05750 -0.00793 0.04843 0.09993 51 3S -0.19775 0.01056 1.05375 0.20579 -0.05382 52 3PX -0.09361 0.00512 0.20411 0.26940 -0.12774 53 3PY 0.06154 -0.00046 -0.28849 -0.18769 0.08801 54 3PZ 0.00084 -0.00102 -0.00238 0.10800 0.19558 55 4XX -0.01741 -0.00099 -0.01457 0.05250 -0.03066 56 4YY 0.00142 -0.00305 -0.01909 -0.11720 0.06148 57 4ZZ -0.00685 -0.00167 -0.02682 0.00743 -0.01044 58 4XY 0.01803 0.00011 0.01122 0.02393 -0.01508 59 4XZ -0.00022 0.00121 0.00107 0.02388 0.04244 60 4YZ 0.00038 0.03878 0.00065 -0.01989 -0.03425 61 5 F 1S 0.01715 0.01260 -0.01338 0.01095 0.01614 62 2S -0.05001 0.02077 -0.01599 0.01661 0.08189 63 2PX -0.07598 -0.01695 0.05624 -0.04222 -0.09684 64 2PY 0.06109 0.04840 -0.16766 0.00537 0.00519 65 2PZ -0.11390 -0.18832 0.02582 -0.08126 -0.06829 66 3S -0.43963 -0.52208 0.49100 -0.42219 -0.61647 67 3PX -0.10928 0.09618 -0.07779 0.12052 0.07607 68 3PY -0.09229 -0.10445 -0.15897 -0.12327 -0.09761 69 3PZ 0.23229 0.07701 -0.22988 0.09016 0.07985 70 4XX 0.03436 0.01920 -0.00471 -0.00631 0.02791 71 4YY -0.01873 0.00371 -0.05128 0.01935 0.04447 72 4ZZ -0.10227 -0.04125 0.06164 -0.00973 0.01647 73 4XY 0.00168 0.02837 -0.00183 0.02523 0.01776 74 4XZ -0.00485 -0.05658 0.04234 -0.02922 -0.02230 75 4YZ 0.06299 0.06463 -0.00121 0.03384 0.03501 76 6 F 1S 0.01319 -0.00078 0.02572 0.00481 -0.00380 77 2S -0.02008 -0.00205 0.00954 -0.08269 0.04014 78 2PX -0.09047 0.00033 -0.06673 0.01275 -0.00075 79 2PY -0.16536 0.01248 -0.19866 -0.05605 0.02778 80 2PZ 0.01626 -0.07962 0.00267 -0.04713 -0.09080 81 3S -0.44581 0.04403 -0.89192 -0.10689 0.11031 82 3PX -0.10473 -0.01028 0.18857 0.09338 -0.06048 83 3PY 0.22196 -0.01968 0.20155 0.09711 -0.07938 84 3PZ -0.02077 -0.15073 -0.04419 -0.09947 -0.15229 85 4XX 0.04484 -0.00063 -0.00460 -0.04203 0.02280 86 4YY -0.12836 0.01594 -0.07667 -0.05693 0.03838 87 4ZZ 0.01827 -0.01256 0.05015 -0.02536 0.00271 88 4XY -0.02566 0.00728 -0.08131 -0.02644 0.01947 89 4XZ 0.00271 0.00892 0.00897 0.01126 0.01604 90 4YZ 0.01624 0.05145 0.01951 0.01961 0.02454 91 7 F 1S 0.01764 -0.01020 -0.01833 -0.00743 -0.01425 92 2S -0.04249 -0.01728 -0.01493 -0.06287 -0.02935 93 2PX -0.08233 0.01304 0.06950 0.05471 0.06407 94 2PY 0.08515 -0.06040 -0.18112 0.00529 -0.01291 95 2PZ 0.09941 -0.16447 -0.02678 -0.01569 -0.10077 96 3S -0.46939 0.43977 0.65499 0.27698 0.54728 97 3PX -0.10335 -0.08752 -0.11546 0.00382 -0.12730 98 3PY -0.14204 0.12422 -0.06077 0.02679 0.17673 99 3PZ -0.21210 0.01650 0.27489 -0.00170 0.04523 100 4XX 0.03709 -0.01334 -0.00271 -0.02780 0.00192 101 4YY -0.04114 0.02823 -0.04152 -0.02295 -0.00436 102 4ZZ -0.07383 0.00341 0.05908 -0.02916 -0.01158 103 4XY 0.00592 -0.03676 -0.02259 -0.00222 -0.03694 104 4XZ 0.00792 -0.04326 -0.05248 -0.00078 -0.02355 105 4YZ -0.07780 0.06298 0.04231 0.01057 0.04645 41 42 43 44 45 V V V V V Eigenvalues -- 0.92027 0.95629 1.08936 1.12895 1.16709 1 1 C 1S -0.01627 -0.00191 0.05442 0.00946 0.01068 2 2S -0.29282 -0.07845 1.07035 0.25627 0.23508 3 2PX 0.50743 0.03834 -0.26009 -0.07569 -0.08639 4 2PY 0.03084 0.18292 0.01942 -0.00287 -0.13317 5 2PZ -0.00755 0.00045 -0.00241 0.00056 0.00073 6 3S -0.62514 0.22108 -4.51712 -0.94582 -0.93343 7 3PX -0.72713 -0.12289 2.09757 0.43060 0.49697 8 3PY -0.09594 -0.85712 -0.08315 0.01530 -0.24398 9 3PZ 0.03686 -0.00344 0.01484 0.01143 -0.00253 10 4XX -0.14377 -0.00053 -0.05789 -0.01029 -0.01194 11 4YY -0.02651 -0.02661 -0.03200 0.00792 0.00655 12 4ZZ -0.01175 0.02052 0.05509 -0.00244 -0.00798 13 4XY -0.00648 0.04489 0.01206 0.00558 -0.16449 14 4XZ 0.00067 -0.00032 -0.00023 0.00084 -0.00038 15 4YZ -0.00028 0.00932 0.00118 0.00017 -0.00805 16 2 C 1S -0.03034 -0.00189 -0.02016 0.06535 -0.00641 17 2S -0.52579 0.06884 -1.32712 0.21655 -0.27705 18 2PX -0.51810 0.00159 -0.14448 -0.18011 -0.04237 19 2PY 0.03606 -1.05966 -0.02859 0.01479 -0.17347 20 2PZ 0.00485 -0.00115 0.01367 -0.00016 0.00248 21 3S 0.35785 -0.26547 5.32001 1.04365 1.10469 22 3PX 1.38209 -0.06037 2.08317 0.47662 0.45526 23 3PY 0.02555 1.64293 0.23206 -0.08410 0.47033 24 3PZ -0.02132 0.00211 -0.00968 0.00594 -0.00022 25 4XX -0.12690 0.00696 -0.08913 0.03574 -0.01994 26 4YY -0.09654 -0.01201 0.02987 0.35135 0.01404 27 4ZZ 0.03268 0.00656 -0.05260 -0.10159 -0.01371 28 4XY 0.00923 -0.15251 -0.06648 -0.01699 0.23067 29 4XZ 0.00043 -0.00028 0.00465 -0.00292 0.00143 30 4YZ 0.00009 0.00136 0.00054 0.00008 -0.00290 31 3 O 1S -0.00446 0.02492 0.00865 -0.00345 -0.01071 32 2S -0.07054 -0.16666 0.43869 -0.28981 -0.28008 33 2PX -0.24879 -0.14104 0.05198 0.10728 0.31665 34 2PY 0.09518 -0.19090 -0.01565 0.51664 0.41155 35 2PZ -0.00229 -0.00419 0.00725 0.00253 -0.02292 36 3S 0.32105 0.72328 -1.26209 0.25706 0.55279 37 3PX -0.08817 -0.01592 -0.35435 -0.37298 -0.34044 38 3PY 0.15352 -0.16469 -0.08549 -0.81848 -0.60771 39 3PZ 0.00428 0.00304 -0.00208 -0.00136 0.02314 40 4XX -0.03192 -0.00220 0.09296 -0.13379 -0.16228 41 4YY -0.00080 0.06917 0.08967 -0.21675 -0.14426 42 4ZZ -0.01009 -0.09222 0.23096 -0.11087 -0.09527 43 4XY 0.00499 0.10563 -0.01176 -0.02570 -0.03700 44 4XZ 0.00052 -0.00010 0.00024 -0.00079 0.00212 45 4YZ 0.00018 -0.00152 0.00087 0.00062 -0.00009 46 4 O 1S -0.00025 -0.02415 0.00974 -0.00512 0.01272 47 2S -0.01882 0.11013 0.25592 -0.31566 0.35357 48 2PX -0.22676 0.09607 0.19852 0.12009 -0.32536 49 2PY -0.06923 -0.19213 -0.16245 -0.53734 0.34357 50 2PZ -0.00173 0.00311 0.01245 -0.00268 0.02608 51 3S 0.21693 -0.55123 -1.17353 0.38589 -0.91034 52 3PX -0.10588 0.05382 -0.56831 -0.38987 0.22367 53 3PY -0.14317 -0.18242 0.32385 0.83132 -0.49566 54 3PZ 0.00414 -0.00355 -0.00636 0.00352 -0.02485 55 4XX -0.00876 -0.01906 0.01234 -0.14503 0.15939 56 4YY 0.03173 -0.06438 -0.00834 -0.22061 0.13693 57 4ZZ 0.00589 0.06613 0.18183 -0.12628 0.15742 58 4XY -0.01939 0.10578 0.04415 0.03263 -0.02248 59 4XZ 0.00043 0.00022 0.00010 -0.00034 -0.00174 60 4YZ 0.00001 -0.00138 -0.00116 -0.00057 -0.00055 61 5 F 1S -0.01249 0.00234 -0.01115 0.00225 0.00100 62 2S -0.23669 0.03655 -0.03159 0.07232 -0.03105 63 2PX 0.19254 -0.03674 0.05268 -0.00476 -0.06464 64 2PY 0.02325 0.02301 -0.07928 -0.00708 0.09110 65 2PZ -0.03157 0.00025 0.02258 0.01964 0.06807 66 3S 0.56282 -0.18553 0.40314 -0.07077 0.05598 67 3PX 0.02565 0.03081 -0.23046 -0.03084 0.02114 68 3PY 0.03659 0.06132 0.12448 0.01223 -0.04539 69 3PZ -0.06336 0.05348 -0.13435 -0.04110 -0.00887 70 4XX -0.10400 0.00280 0.05201 0.03964 -0.01893 71 4YY -0.10244 0.03044 -0.06547 0.02714 -0.05103 72 4ZZ -0.10942 0.00002 -0.01906 0.03944 0.03477 73 4XY -0.00389 -0.01556 -0.03485 -0.00267 -0.01409 74 4XZ 0.00777 -0.01446 0.02221 0.00745 -0.00901 75 4YZ 0.00442 -0.00254 -0.04702 -0.01155 0.02502 76 6 F 1S -0.00915 -0.00589 0.01091 -0.00759 0.00482 77 2S -0.11885 -0.08445 0.38531 -0.04945 0.31205 78 2PX 0.17159 0.08434 -0.06779 0.01398 0.10785 79 2PY -0.01405 0.02113 0.16644 -0.01022 0.05986 80 2PZ 0.00080 0.00258 -0.00329 -0.00518 0.01873 81 3S 0.43017 0.39921 -0.38516 0.18537 -0.38597 82 3PX 0.01061 -0.04987 -0.17237 -0.06404 -0.18314 83 3PY -0.11330 -0.03402 -0.26288 -0.01333 -0.20252 84 3PZ 0.00736 0.01075 0.01500 0.00490 0.00458 85 4XX -0.04930 -0.01667 0.20333 -0.02121 0.19966 86 4YY -0.03708 -0.02377 0.23877 -0.02450 0.13370 87 4ZZ -0.04799 -0.04616 0.13897 -0.04460 0.10165 88 4XY 0.02136 0.01156 0.04922 0.00271 0.02637 89 4XZ -0.00144 -0.00262 0.00113 -0.00086 0.00003 90 4YZ -0.00100 -0.00438 -0.01089 -0.00257 0.00292 91 7 F 1S -0.01204 0.00342 -0.00559 -0.00041 0.00324 92 2S -0.21613 0.04796 0.07691 0.04826 -0.02984 93 2PX 0.19077 -0.05069 0.02269 0.00516 -0.09803 94 2PY 0.02794 0.02741 -0.10747 -0.00289 0.06119 95 2PZ 0.02453 -0.00277 -0.01817 -0.01683 -0.08558 96 3S 0.54846 -0.25443 0.18912 -0.00856 0.01882 97 3PX 0.02024 0.04225 -0.21657 -0.04533 0.05578 98 3PY 0.05787 0.03396 0.16939 0.01685 -0.05022 99 3PZ 0.05988 -0.06425 0.11550 0.03885 0.00354 100 4XX -0.09326 0.00395 0.09310 0.02826 -0.02976 101 4YY -0.09362 0.03403 0.01026 0.01660 -0.04129 102 4ZZ -0.09584 0.00578 0.02071 0.02025 0.04240 103 4XY -0.00730 -0.00725 -0.04488 -0.00409 -0.00757 104 4XZ -0.00814 0.01697 -0.01246 -0.00740 0.01148 105 4YZ -0.00284 -0.00815 0.05509 0.01325 -0.00178 46 47 48 49 50 V V V V V Eigenvalues -- 1.24894 1.28212 1.33662 1.34426 1.36315 1 1 C 1S 0.00111 -0.02861 -0.00054 -0.00404 -0.00104 2 2S 0.01979 -0.39873 -0.00457 -0.00724 -0.00902 3 2PX -0.00869 0.18428 -0.00720 -0.04086 -0.00555 4 2PY -0.02797 -0.18017 0.03177 -0.01688 -0.07011 5 2PZ -0.05981 0.04040 0.21773 0.00575 -0.15822 6 3S -0.07241 1.08204 -0.00662 -0.00009 0.01923 7 3PX 0.04292 -0.68443 0.01629 0.06277 0.00304 8 3PY 0.02261 0.12167 -0.02936 0.00062 0.08311 9 3PZ 0.11401 -0.03990 -0.33435 -0.02888 0.11355 10 4XX 0.00107 -0.09387 -0.00209 0.00300 0.00133 11 4YY 0.00058 -0.08063 -0.01014 0.02989 -0.00856 12 4ZZ -0.00298 0.15886 0.00664 -0.07124 0.00012 13 4XY -0.01367 -0.04148 0.00007 0.05693 -0.02335 14 4XZ 0.00203 0.00743 0.23397 0.03497 0.04846 15 4YZ 0.08194 0.00220 -0.07857 -0.00251 0.19828 16 2 C 1S -0.00136 0.02083 -0.00112 -0.00017 -0.00041 17 2S -0.02648 0.38478 -0.00935 -0.05821 -0.00615 18 2PX -0.00077 -0.08924 -0.00334 -0.00415 -0.00051 19 2PY -0.01987 -0.06840 0.01611 -0.08776 0.00296 20 2PZ -0.03405 0.01335 0.08662 0.01346 0.05125 21 3S 0.07292 -0.70689 0.00055 0.06506 -0.02523 22 3PX 0.02947 -0.07873 0.02433 -0.03436 0.00078 23 3PY 0.06987 0.29112 -0.07575 0.56927 -0.10385 24 3PZ 0.04364 -0.01889 -0.22502 -0.05380 -0.31264 25 4XX 0.00075 -0.09343 0.00267 0.00108 0.00381 26 4YY -0.00431 0.14723 -0.00306 -0.00809 -0.00429 27 4ZZ -0.00040 0.00869 -0.00323 0.00232 -0.00202 28 4XY 0.00909 0.02985 -0.02064 0.14659 -0.01305 29 4XZ -0.02173 0.00399 -0.14361 -0.02608 -0.05937 30 4YZ -0.06635 -0.00064 -0.01754 0.00767 0.07669 31 3 O 1S -0.00097 0.01022 0.00005 -0.00522 0.00071 32 2S -0.00468 0.14175 -0.01428 -0.00403 -0.00003 33 2PX -0.01432 0.22838 0.06930 -0.51593 0.01772 34 2PY 0.02088 0.01434 -0.05099 0.34520 -0.03483 35 2PZ 0.59383 0.00650 -0.26516 -0.10465 -0.56012 36 3S 0.03803 -0.13973 -0.00124 0.25803 -0.04046 37 3PX 0.02714 -0.37184 -0.09635 0.72585 -0.02835 38 3PY -0.02758 -0.17620 0.08082 -0.47766 0.04669 39 3PZ -0.67722 -0.00141 0.32221 0.12842 0.72893 40 4XX -0.00579 0.05456 0.00514 -0.06455 0.00451 41 4YY 0.00138 0.05538 -0.01213 0.05471 -0.00224 42 4ZZ -0.00393 0.00256 0.00070 -0.03479 0.00471 43 4XY -0.00234 0.02197 0.00686 -0.06532 0.00307 44 4XZ -0.01750 0.00091 -0.03993 -0.01016 -0.04378 45 4YZ 0.03278 0.00010 0.02801 0.00025 -0.02914 46 4 O 1S 0.00044 0.01623 -0.00098 0.00275 -0.00188 47 2S -0.00030 0.15290 -0.00429 -0.03837 -0.02018 48 2PX -0.00388 0.46552 -0.06728 0.38822 -0.03110 49 2PY 0.02032 0.18710 -0.04239 0.32127 -0.03337 50 2PZ -0.63932 -0.00275 -0.45376 -0.04834 -0.05166 51 3S -0.03624 -0.44418 0.05031 -0.19140 0.09584 52 3PX -0.00565 -0.74174 0.09323 -0.53317 0.05568 53 3PY -0.03542 -0.11423 0.05913 -0.48221 0.03063 54 3PZ 0.69233 0.00987 0.54143 0.05976 0.09128 55 4XX 0.00229 0.09293 -0.01055 0.04569 -0.01093 56 4YY -0.00351 0.02004 0.00895 -0.07116 -0.00176 57 4ZZ 0.00649 0.04327 -0.00789 0.03352 -0.01105 58 4XY -0.00007 -0.04105 0.00858 -0.04752 0.00613 59 4XZ 0.00598 0.00113 -0.04236 -0.00547 -0.00420 60 4YZ 0.02853 0.00086 -0.01770 -0.00568 -0.02243 61 5 F 1S 0.02296 -0.02654 -0.03993 0.01087 0.01755 62 2S 0.35861 -0.59805 -0.71468 0.22175 0.34522 63 2PX -0.07703 0.02626 -0.30415 0.01916 -0.08621 64 2PY -0.14153 -0.07593 0.10579 -0.10956 -0.27719 65 2PZ 0.06965 -0.29167 -0.15634 0.09008 0.14872 66 3S -0.74507 1.06689 1.47245 -0.40993 -0.66637 67 3PX 0.06530 0.10980 0.29630 -0.05731 0.03678 68 3PY 0.12565 0.01036 -0.12803 0.11355 0.27184 69 3PZ -0.08254 0.35540 0.25910 -0.10738 -0.22110 70 4XX 0.14563 -0.27766 -0.39210 0.09106 0.11050 71 4YY 0.20116 -0.24694 -0.31263 0.12323 0.24837 72 4ZZ 0.18674 -0.32159 -0.32197 0.10269 0.14393 73 4XY -0.01746 -0.03853 0.03928 0.03143 0.01975 74 4XZ -0.01043 0.00028 -0.01246 0.00952 -0.02891 75 4YZ -0.00792 0.00769 -0.02631 -0.01848 -0.03459 76 6 F 1S 0.00611 0.03233 0.00285 -0.01326 0.01182 77 2S 0.11142 0.48989 0.05300 -0.26802 0.21132 78 2PX -0.00283 -0.02959 0.05038 -0.20536 0.05361 79 2PY 0.02121 0.18025 -0.00968 -0.03090 0.05637 80 2PZ -0.15895 0.02053 -0.09379 -0.04865 -0.38821 81 3S -0.21606 -1.07993 -0.10433 0.48508 -0.42988 82 3PX -0.00449 0.11688 -0.05180 0.22821 -0.06851 83 3PY -0.03643 -0.22831 0.00996 0.05701 -0.09237 84 3PZ 0.12505 -0.00780 0.13509 0.04478 0.34973 85 4XX 0.05177 0.17204 0.03660 -0.14233 0.09898 86 4YY 0.05223 0.23133 0.01082 -0.14122 0.08268 87 4ZZ 0.05914 0.32739 0.02779 -0.10037 0.12615 88 4XY 0.00019 0.02085 0.00854 -0.00370 -0.00576 89 4XZ -0.02851 0.00721 0.04390 0.01105 -0.00906 90 4YZ -0.02212 0.01508 -0.06678 -0.02104 -0.10421 91 7 F 1S -0.02766 -0.01406 0.03952 0.01765 -0.02647 92 2S -0.43484 -0.36836 0.70344 0.33689 -0.50594 93 2PX 0.07409 0.01690 0.24929 0.14249 0.02695 94 2PY 0.13918 -0.08522 -0.07869 -0.06224 0.26883 95 2PZ 0.07575 0.25265 -0.19449 -0.10293 0.19120 96 3S 0.90685 0.61434 -1.45365 -0.65195 0.98924 97 3PX -0.07158 0.11015 -0.24889 -0.17310 0.03219 98 3PY -0.13458 0.01369 0.12717 0.07690 -0.31389 99 3PZ -0.09436 -0.27993 0.28789 0.12864 -0.27091 100 4XX -0.17709 -0.18218 0.37590 0.17537 -0.18585 101 4YY -0.24452 -0.13081 0.28111 0.15295 -0.32295 102 4ZZ -0.22481 -0.20242 0.35625 0.15362 -0.22847 103 4XY 0.00898 -0.04306 -0.04367 0.01760 -0.03737 104 4XZ -0.00476 0.01161 0.01015 -0.02425 -0.01487 105 4YZ 0.00091 -0.02337 -0.03259 0.00824 0.00141 51 52 53 54 55 V V V V V Eigenvalues -- 1.41156 1.42740 1.45504 1.61191 1.63418 1 1 C 1S -0.00185 0.01206 0.07647 0.01264 0.00170 2 2S 0.00942 0.12632 0.71949 0.14920 0.03248 3 2PX 0.11995 0.04289 0.03654 -0.00772 0.00458 4 2PY 0.20233 0.06670 -0.01756 -0.15616 -0.00612 5 2PZ -0.07805 0.03515 -0.00062 -0.00758 0.05781 6 3S -0.60517 -0.55337 -1.15936 -0.69843 -0.16773 7 3PX 0.14192 0.19116 0.40296 0.34751 0.06771 8 3PY -0.25102 -0.08022 0.03326 1.05679 0.05114 9 3PZ 0.26040 -0.62965 0.06377 -0.00402 -0.06732 10 4XX -0.12090 -0.04228 0.00477 -0.02819 -0.01509 11 4YY 0.19510 0.11095 0.15460 -0.01516 -0.05851 12 4ZZ -0.06973 -0.02261 0.17117 0.05764 0.07499 13 4XY 0.04516 0.01319 -0.00309 -0.07948 0.00206 14 4XZ -0.07659 0.21075 -0.02202 0.01556 -0.30879 15 4YZ -0.02196 0.08158 -0.00861 0.02926 -0.23804 16 2 C 1S -0.01249 -0.00912 -0.00625 -0.01527 -0.00532 17 2S -0.10077 -0.07115 -0.05379 -0.13194 -0.04655 18 2PX -0.15603 -0.03932 0.16595 -0.02369 -0.01561 19 2PY 0.00365 -0.00373 -0.03323 0.03861 0.00345 20 2PZ 0.08354 -0.19923 0.03334 0.00735 -0.09902 21 3S 0.69223 0.48407 1.22575 0.31036 -0.00675 22 3PX 0.98935 0.45747 -0.29071 0.61831 0.22292 23 3PY 0.25899 0.09342 -0.11155 -0.89366 -0.02370 24 3PZ -0.42268 0.99474 -0.14190 -0.01474 0.20894 25 4XX -0.14330 -0.05104 0.01515 -0.04063 -0.01983 26 4YY 0.10049 0.03221 -0.01118 -0.00355 -0.00571 27 4ZZ 0.03302 0.01413 0.02704 0.02925 0.01981 28 4XY -0.01863 -0.00226 0.04261 0.00108 -0.00346 29 4XZ 0.07894 -0.24112 0.02227 -0.01064 0.16915 30 4YZ -0.01272 0.03533 -0.00307 -0.01880 0.05046 31 3 O 1S 0.00020 -0.00022 0.01497 0.00038 -0.00325 32 2S 0.03423 0.01996 0.25279 -0.24147 -0.06551 33 2PX 0.40467 0.14251 -0.19422 -0.24890 0.00670 34 2PY -0.12763 -0.04315 0.14748 -0.11651 -0.02570 35 2PZ -0.17211 0.34755 -0.06998 0.01074 -0.00563 36 3S 0.08415 -0.00176 -0.86569 0.08384 0.17429 37 3PX -0.73072 -0.26560 0.26994 0.21092 -0.03168 38 3PY 0.18581 0.05375 -0.43371 0.17079 0.09284 39 3PZ 0.30632 -0.66485 0.12064 -0.01839 0.01479 40 4XX 0.04351 0.01103 0.00205 -0.12705 -0.01098 41 4YY -0.03421 -0.01099 0.08977 -0.09110 -0.03098 42 4ZZ 0.00458 0.00762 0.12347 0.06520 -0.00638 43 4XY 0.06507 0.02440 -0.01190 -0.00496 0.00655 44 4XZ 0.00814 -0.03550 -0.00160 0.00926 -0.02653 45 4YZ -0.03034 0.08552 -0.01083 0.01164 -0.06675 46 4 O 1S 0.00929 0.00262 0.00556 -0.01510 -0.00304 47 2S 0.12485 0.03666 0.08581 0.04393 -0.03790 48 2PX 0.24934 0.08971 -0.13319 0.35655 0.03223 49 2PY 0.13837 0.05682 -0.05345 -0.00202 0.01788 50 2PZ -0.22438 0.47702 -0.07542 -0.01921 0.08329 51 3S -0.33730 -0.12153 -0.41084 0.52097 0.15071 52 3PX -0.59377 -0.22179 0.22035 -0.46151 -0.06382 53 3PY -0.11960 -0.05555 0.17369 -0.17645 -0.07902 54 3PZ 0.38163 -0.85297 0.12929 0.03076 -0.13946 55 4XX 0.05829 0.01631 -0.00899 0.09125 0.00175 56 4YY 0.00720 -0.00463 0.00231 -0.02160 -0.02139 57 4ZZ 0.04724 0.02001 0.08581 -0.09184 -0.01143 58 4XY -0.04960 -0.01889 0.00047 -0.04140 -0.00886 59 4XZ -0.00432 0.00057 -0.00429 -0.01459 0.04369 60 4YZ 0.03909 -0.11056 0.01266 0.00368 0.01989 61 5 F 1S 0.01841 -0.01400 -0.02708 -0.01331 0.00110 62 2S 0.26086 -0.20398 -0.31605 -0.10513 0.03027 63 2PX 0.12503 -0.16674 -0.07249 -0.20646 -0.47451 64 2PY 0.14956 -0.10427 0.18184 0.20053 -0.10615 65 2PZ 0.22287 -0.02469 -0.38751 0.10672 0.11557 66 3S -0.59762 0.61033 0.78102 0.42857 -0.02988 67 3PX -0.10074 0.14427 0.05503 0.19763 0.64245 68 3PY -0.09957 0.16514 -0.22144 -0.34764 0.15032 69 3PZ -0.26728 0.01354 0.45741 -0.20992 -0.13800 70 4XX 0.14758 -0.13958 -0.16674 -0.03801 0.19653 71 4YY 0.10293 -0.06052 -0.21119 -0.10225 -0.12053 72 4ZZ 0.14680 -0.06254 -0.15761 -0.02824 -0.04960 73 4XY -0.01730 0.00234 -0.02003 -0.08218 -0.06119 74 4XZ 0.02126 -0.03543 0.06509 -0.01162 0.17961 75 4YZ 0.07507 -0.01981 -0.04094 -0.01804 0.07912 76 6 F 1S -0.02671 -0.01095 -0.02726 0.02437 0.00195 77 2S -0.54217 -0.19463 -0.30958 0.21609 0.01309 78 2PX -0.15737 -0.03828 -0.13134 0.53452 0.05955 79 2PY -0.34421 -0.19899 -0.39083 -0.13288 -0.02931 80 2PZ 0.04288 -0.19599 0.04670 0.05617 -0.04160 81 3S 1.11480 0.41133 0.77374 -0.79451 -0.04430 82 3PX 0.25756 0.06491 0.11554 -0.59970 -0.07412 83 3PY 0.46417 0.25141 0.45918 0.18595 0.04784 84 3PZ -0.07965 0.25212 -0.05854 -0.08717 0.11559 85 4XX -0.23139 -0.07428 -0.16185 0.10379 -0.00815 86 4YY -0.25973 -0.12087 -0.14232 0.07051 0.04706 87 4ZZ -0.28619 -0.09635 -0.22163 0.15480 -0.01609 88 4XY 0.07839 0.04205 0.05811 -0.02772 -0.00182 89 4XZ -0.01186 0.02163 -0.00674 -0.00668 0.08697 90 4YZ 0.01852 -0.12876 0.00321 -0.00328 0.16546 91 7 F 1S 0.00330 0.00909 -0.02780 -0.01602 -0.00159 92 2S -0.00658 0.13277 -0.33079 -0.12412 -0.03205 93 2PX -0.02661 0.18714 -0.09647 -0.35755 0.36700 94 2PY 0.09190 0.26798 0.22160 0.15922 0.14583 95 2PZ -0.12648 -0.09631 0.35618 -0.16827 0.05526 96 3S 0.03114 -0.39513 0.83789 0.52722 0.06822 97 3PX 0.06199 -0.16871 0.07996 0.37786 -0.50414 98 3PY -0.02761 -0.30128 -0.26514 -0.26574 -0.21701 99 3PZ 0.11003 0.11184 -0.41969 0.29255 -0.04573 100 4XX -0.00340 0.11756 -0.17766 -0.02730 -0.16405 101 4YY -0.03121 -0.03793 -0.19149 -0.12207 0.14908 102 4ZZ 0.05927 0.08776 -0.18101 -0.05301 -0.01738 103 4XY -0.02584 -0.03202 -0.03253 -0.08515 0.04740 104 4XZ -0.00298 -0.03982 -0.04964 -0.00206 0.13707 105 4YZ -0.03814 -0.03787 0.05279 0.03960 0.06986 56 57 58 59 60 V V V V V Eigenvalues -- 1.64883 1.66695 1.67865 1.68310 1.69995 1 1 C 1S 0.00347 -0.01313 -0.00358 0.01150 0.00721 2 2S 0.02749 -0.07775 -0.03438 0.06156 0.01080 3 2PX -0.01367 0.05531 0.00004 -0.06694 -0.11074 4 2PY -0.01065 -0.05346 0.02146 -0.17483 0.09139 5 2PZ 0.01256 0.00025 0.17300 0.01596 -0.03355 6 3S -0.19048 0.48723 0.15623 -0.52066 -0.35372 7 3PX 0.13393 -0.43020 -0.08064 0.48607 0.60324 8 3PY 0.19512 -0.51567 -0.10979 0.69963 -0.20877 9 3PZ -0.06171 0.00702 -0.49405 -0.03771 -0.02741 10 4XX 0.02575 -0.11713 -0.00753 0.13596 0.21994 11 4YY 0.01701 -0.24614 -0.06950 -0.21512 -0.17125 12 4ZZ -0.04116 0.35263 0.06952 0.08654 -0.06348 13 4XY -0.06696 0.37692 0.03381 -0.08548 0.16517 14 4XZ -0.00015 0.00777 -0.06275 -0.01269 -0.01360 15 4YZ -0.02389 0.12319 -0.26257 0.02034 0.03479 16 2 C 1S -0.00230 -0.00012 0.00507 0.00279 0.02277 17 2S -0.02528 0.02966 0.03898 -0.04109 0.04167 18 2PX -0.00407 -0.00672 0.01048 -0.00692 0.00093 19 2PY -0.03088 0.09034 0.01322 -0.06302 0.03217 20 2PZ -0.05385 -0.01353 0.02646 0.01457 0.00415 21 3S 0.02246 -0.41751 0.14488 0.33964 1.65343 22 3PX 0.18264 -0.23083 -0.23588 0.37492 -0.37590 23 3PY -0.35337 0.66636 0.12342 -0.65703 0.10518 24 3PZ 0.18375 0.03991 0.05149 -0.03376 -0.00218 25 4XX 0.01237 -0.06805 -0.00589 0.06983 0.09262 26 4YY -0.00544 -0.00247 0.01128 -0.01984 0.04256 27 4ZZ -0.01153 0.07386 0.00418 -0.05097 -0.09820 28 4XY 0.03506 -0.05961 -0.01112 0.05382 0.00859 29 4XZ -0.01010 -0.00688 -0.04082 0.00281 0.01070 30 4YZ 0.00390 0.01772 -0.15341 0.00938 -0.01421 31 3 O 1S 0.00407 -0.01038 0.00406 0.00404 0.02129 32 2S 0.02943 0.02004 0.07999 0.11595 0.54070 33 2PX -0.01182 0.09653 -0.00173 0.06032 0.10320 34 2PY -0.02337 0.14134 0.03521 -0.05490 0.16604 35 2PZ 0.08113 0.02696 -0.03776 -0.01699 -0.00807 36 3S -0.20664 0.38877 -0.18978 -0.48190 -1.40181 37 3PX -0.03994 -0.03446 0.02143 -0.14655 -0.13554 38 3PY -0.02231 -0.01523 -0.10321 -0.05103 -0.60525 39 3PZ -0.14544 -0.04225 -0.01926 0.03834 0.01062 40 4XX -0.01336 0.05263 0.02291 -0.03447 0.07729 41 4YY 0.01919 -0.00558 0.02736 0.05560 0.20449 42 4ZZ 0.02120 -0.05604 0.01341 0.04211 0.09708 43 4XY 0.00013 0.00507 -0.00143 -0.00328 -0.02985 44 4XZ 0.02205 0.00654 0.01585 -0.01821 0.00111 45 4YZ 0.01645 -0.00045 0.09091 -0.00722 0.00263 46 4 O 1S -0.01200 0.01760 0.00896 -0.01724 0.02496 47 2S -0.11301 -0.03040 0.11162 -0.13169 0.36161 48 2PX 0.04952 -0.16495 -0.01659 0.08387 0.01729 49 2PY 0.00496 0.12317 -0.00856 -0.02481 0.02636 50 2PZ 0.07759 0.01103 0.01953 -0.01609 -0.00924 51 3S 0.48610 -0.38624 -0.39828 0.68187 -1.25406 52 3PX -0.00733 0.10088 0.00232 -0.02640 -0.08548 53 3PY -0.13764 -0.02793 0.12625 -0.15593 0.35994 54 3PZ -0.14684 -0.03006 0.02580 0.02443 0.02511 55 4XX -0.01190 -0.01006 0.01986 -0.01054 0.06451 56 4YY -0.04747 -0.01331 0.04045 -0.04942 0.12206 57 4ZZ -0.05217 0.07916 0.03833 -0.08035 0.10622 58 4XY 0.00604 -0.02853 -0.00213 0.03061 0.01914 59 4XZ 0.02524 0.01113 -0.08904 -0.00304 -0.01595 60 4YZ -0.01946 -0.01107 0.03992 -0.00056 0.01175 61 5 F 1S -0.00170 0.01498 0.00743 -0.00010 -0.01463 62 2S -0.01383 0.11776 0.04570 0.00555 -0.18628 63 2PX -0.00235 -0.14879 0.24061 0.29176 0.20187 64 2PY 0.49157 0.12597 -0.16429 0.39491 -0.09501 65 2PZ 0.20760 0.14103 -0.20720 0.00232 0.03935 66 3S 0.07574 -0.37409 -0.01756 0.08742 0.36786 67 3PX -0.01489 0.30669 -0.26478 -0.43337 -0.36520 68 3PY -0.62481 -0.19885 0.22370 -0.60154 0.17005 69 3PZ -0.27236 -0.12876 0.37037 -0.02281 -0.11776 70 4XX -0.00392 0.13593 -0.01283 -0.05178 -0.02939 71 4YY 0.05914 0.27089 -0.06348 0.07695 -0.07970 72 4ZZ -0.07402 -0.23077 0.14653 -0.01754 -0.11779 73 4XY 0.02153 -0.10185 0.00603 -0.00209 -0.00181 74 4XZ -0.01295 0.11934 0.05877 -0.09747 -0.13870 75 4YZ -0.09790 -0.16855 0.03896 -0.16877 0.00890 76 6 F 1S 0.00223 -0.01966 -0.00097 -0.01034 0.00184 77 2S 0.02660 -0.19661 -0.01073 -0.07888 0.08031 78 2PX 0.02958 -0.09698 0.01321 -0.09897 0.40714 79 2PY -0.04030 0.00273 -0.06443 0.15368 -0.35286 80 2PZ -0.50737 -0.04253 -0.50206 0.01951 0.04942 81 3S -0.10980 0.60716 0.03592 0.00569 -0.11231 82 3PX -0.03889 0.06072 -0.01960 0.03497 -0.65475 83 3PY 0.05143 -0.06001 0.09351 -0.30825 0.49409 84 3PZ 0.64827 0.05316 0.75473 -0.01427 -0.06619 85 4XX 0.04519 -0.27580 -0.03864 0.04472 -0.22728 86 4YY 0.01649 0.02232 0.05992 -0.12961 0.27156 87 4ZZ -0.02655 -0.01998 -0.03605 -0.02833 0.03538 88 4XY 0.00490 -0.10853 -0.00353 -0.08566 -0.17917 89 4XZ 0.00357 -0.00509 0.09714 0.01471 0.03108 90 4YZ 0.15920 -0.02753 0.27171 0.00962 -0.06383 91 7 F 1S -0.00299 0.01797 -0.00664 -0.00067 -0.00417 92 2S -0.02653 0.14122 -0.05839 0.00358 -0.06765 93 2PX 0.06560 -0.14128 -0.23714 0.28151 0.23669 94 2PY -0.36201 -0.05016 0.09431 0.46997 -0.07350 95 2PZ 0.30619 -0.08165 -0.27515 -0.12496 0.05757 96 3S 0.08915 -0.45305 0.00533 0.10634 0.07061 97 3PX -0.11138 0.32122 0.27864 -0.42642 -0.38697 98 3PY 0.45271 0.01247 -0.11270 -0.69289 0.12481 99 3PZ -0.36694 0.05320 0.45375 0.19777 -0.05446 100 4XX -0.03775 0.19338 0.01360 -0.07225 -0.01068 101 4YY -0.14654 0.23249 0.09902 0.16838 -0.05227 102 4ZZ 0.14855 -0.21467 -0.18921 -0.09417 -0.00800 103 4XY 0.02201 -0.13902 -0.02278 0.01118 0.00061 104 4XZ 0.02795 -0.12725 0.05991 0.11346 0.13256 105 4YZ -0.03576 -0.00335 -0.03240 0.15529 -0.00979 61 62 63 64 65 V V V V V Eigenvalues -- 1.72594 1.72646 1.90974 1.91877 1.95399 1 1 C 1S 0.03493 0.00552 -0.00935 0.00348 0.00033 2 2S 0.26208 0.04100 0.30832 -0.11708 0.04129 3 2PX -0.00786 -0.00736 -0.29120 0.10412 -0.03767 4 2PY 0.02026 0.02361 0.01629 -0.00810 -0.00024 5 2PZ 0.00628 0.08933 0.02174 0.04344 -0.01627 6 3S -1.49472 -0.24348 -0.61221 0.25190 -0.10342 7 3PX 0.90678 0.16634 0.77090 -0.24813 0.08509 8 3PY -0.43892 0.00186 -0.10941 0.17504 0.07743 9 3PZ 0.06943 0.19001 0.24943 0.35213 0.69764 10 4XX 0.17864 0.03412 -0.21572 0.08369 -0.01157 11 4YY -0.04861 -0.01698 0.15719 -0.07037 0.00314 12 4ZZ -0.05881 -0.00713 0.00738 0.00918 0.00340 13 4XY 0.08175 0.01528 -0.00388 0.00603 0.00421 14 4XZ 0.00520 0.02758 0.07760 0.15230 -0.11927 15 4YZ -0.00474 -0.01858 0.01606 0.08914 0.09506 16 2 C 1S -0.03773 -0.00474 -0.01172 0.00429 0.00007 17 2S -0.41193 -0.06028 0.19579 -0.07909 0.01260 18 2PX -0.16190 -0.02506 0.17979 -0.07635 0.01553 19 2PY 0.00309 0.00053 -0.00494 0.00231 0.00004 20 2PZ 0.00983 0.01650 -0.00580 -0.02084 -0.00378 21 3S -1.39736 -0.11069 0.12168 0.11739 -0.10285 22 3PX 2.48282 0.35342 0.02505 -0.05236 0.07302 23 3PY -0.10409 -0.03178 -0.83612 0.54636 0.15222 24 3PZ -0.05476 -0.07925 0.03100 0.11664 -0.35610 25 4XX 0.12583 0.02020 -0.26958 0.09406 -0.01727 26 4YY -0.15610 -0.01925 0.04775 -0.00708 -0.01010 27 4ZZ -0.03856 -0.00963 0.23002 -0.09166 0.03362 28 4XY 0.03547 0.01172 0.05780 -0.04447 -0.01126 29 4XZ 0.00424 0.01296 0.14773 0.29378 -0.41421 30 4YZ -0.09829 0.55372 -0.04586 -0.10834 -0.05683 31 3 O 1S -0.05424 -0.00701 0.01300 -0.00836 -0.00716 32 2S -0.71769 -0.08745 0.22548 -0.13694 -0.09845 33 2PX 0.20225 0.03065 0.00658 -0.01177 -0.00161 34 2PY -0.14107 -0.01809 0.00066 -0.00977 -0.01297 35 2PZ -0.03231 0.09778 -0.02429 -0.05647 -0.11532 36 3S 2.39911 0.28889 -0.82918 0.49260 0.33636 37 3PX -0.37676 -0.05364 -0.14146 0.10824 0.04577 38 3PY 0.99749 0.12185 -0.16955 0.09623 0.10052 39 3PZ 0.00993 0.11093 0.02022 0.02792 0.15674 40 4XX -0.09266 -0.01993 -0.03974 -0.00248 -0.04736 41 4YY -0.24429 -0.02915 -0.01066 -0.01537 -0.03570 42 4ZZ -0.26644 -0.02696 0.20099 -0.07825 0.00761 43 4XY -0.04280 -0.00988 0.19924 -0.07222 0.00731 44 4XZ 0.03693 -0.21422 0.09372 0.20942 -0.18431 45 4YZ 0.04626 -0.30327 -0.02872 -0.03447 0.21716 46 4 O 1S -0.07108 -0.00890 -0.02393 0.01787 0.00089 47 2S -1.07352 -0.12843 -0.37667 0.27137 0.01060 48 2PX 0.09719 0.02183 -0.07455 0.03975 0.00607 49 2PY 0.28691 0.04044 0.06175 -0.03520 -0.00094 50 2PZ 0.00875 -0.12264 0.05116 0.12830 -0.01966 51 3S 3.29019 0.40744 1.21612 -0.89390 -0.04779 52 3PX -0.06482 -0.03012 0.29538 -0.19591 -0.03216 53 3PY -1.33364 -0.17392 -0.31974 0.23380 -0.01014 54 3PZ 0.03480 -0.04395 -0.04546 -0.12464 0.06574 55 4XX -0.21293 -0.01538 -0.14591 0.09617 -0.00101 56 4YY -0.37075 -0.04704 -0.22222 0.11553 -0.00859 57 4ZZ -0.29360 -0.04384 0.08403 -0.00645 0.02066 58 4XY 0.05486 0.00387 -0.13225 0.03417 -0.01487 59 4XZ -0.04866 0.25640 0.06619 0.14905 -0.18726 60 4YZ 0.05126 -0.25178 0.12181 0.26747 -0.13735 61 5 F 1S 0.01165 0.02210 0.02354 0.02262 0.02343 62 2S 0.22424 0.26751 0.34169 0.49987 0.29307 63 2PX 0.00108 0.05486 0.04847 -0.21030 -0.02107 64 2PY -0.06430 0.02792 0.03460 0.07742 0.06902 65 2PZ -0.22282 -0.18284 -0.12406 -0.15152 -0.09013 66 3S -0.48322 -0.63594 -0.81056 -1.03481 -0.80375 67 3PX -0.05128 -0.05128 -0.10980 0.31865 0.06710 68 3PY 0.11949 -0.07073 -0.07478 -0.20236 -0.15554 69 3PZ 0.31656 0.30042 0.26625 0.26833 0.11796 70 4XX 0.16878 0.06423 -0.09589 0.03196 0.12404 71 4YY -0.00010 0.06851 0.27017 0.10590 0.17504 72 4ZZ 0.08854 0.22472 0.23076 0.37457 0.09060 73 4XY 0.12040 -0.02825 0.15120 -0.26240 -0.33639 74 4XZ 0.00945 -0.01370 0.13708 -0.14192 0.06850 75 4YZ -0.12089 -0.00828 -0.01055 -0.11109 0.16138 76 6 F 1S -0.01737 0.00197 -0.01818 0.01488 0.00295 77 2S -0.12340 0.03611 -0.41093 0.27371 0.06652 78 2PX 0.09842 0.03470 0.33251 -0.15291 -0.01592 79 2PY -0.05832 -0.05855 0.14703 -0.10581 -0.02416 80 2PZ 0.01421 -0.04963 -0.00427 -0.00059 0.06343 81 3S 0.48404 -0.06414 0.80816 -0.58881 -0.12952 82 3PX -0.26691 -0.06217 -0.55067 0.25704 0.01580 83 3PY 0.05793 0.08354 -0.18737 0.13920 0.02959 84 3PZ -0.01962 0.04829 -0.03501 -0.06588 -0.19174 85 4XX -0.03260 0.00388 -0.22516 0.14190 -0.01148 86 4YY 0.05958 0.06979 -0.21390 0.12778 0.08412 87 4ZZ -0.23449 -0.03076 -0.00912 0.04648 -0.00211 88 4XY -0.13171 -0.02749 -0.04912 0.02159 -0.04289 89 4XZ 0.00699 -0.05815 -0.11040 -0.21708 -0.48694 90 4YZ -0.03579 0.10126 0.03033 0.01529 0.17005 91 7 F 1S 0.00994 -0.02394 -0.00669 -0.03376 -0.02948 92 2S 0.18718 -0.26671 -0.24459 -0.60906 -0.39934 93 2PX -0.03114 -0.03887 0.22894 0.15917 0.09451 94 2PY -0.00926 -0.08589 -0.04245 -0.11442 -0.11405 95 2PZ 0.17498 -0.13868 -0.05681 -0.18126 -0.08789 96 3S -0.40401 0.64958 0.45657 1.32957 1.02471 97 3PX -0.00909 -0.00352 -0.37754 -0.23199 -0.19590 98 3PY 0.05265 0.17027 0.11281 0.22798 0.21086 99 3PZ -0.24841 0.24201 0.06424 0.33574 0.11412 100 4XX 0.19345 -0.03033 -0.09053 0.00046 -0.20985 101 4YY 0.03459 -0.12177 0.02165 -0.33612 -0.12483 102 4ZZ -0.00550 -0.21450 -0.15344 -0.33962 -0.17735 103 4XY 0.11127 0.04216 0.19222 -0.02205 0.27882 104 4XZ -0.02937 0.00800 -0.18638 0.11104 0.04160 105 4YZ 0.12815 -0.01911 -0.13098 -0.10269 0.12511 66 67 68 69 70 V V V V V Eigenvalues -- 2.00150 2.02118 2.08591 2.12860 2.14890 1 1 C 1S 0.00275 0.00982 -0.00190 0.00133 -0.00194 2 2S 0.14893 0.19246 -0.00068 0.01232 -0.01638 3 2PX -0.18887 -0.09464 0.01566 0.00687 0.00259 4 2PY -0.02150 0.00645 -0.00160 -0.00325 0.00045 5 2PZ -0.00318 -0.00054 0.00135 0.00124 -0.01930 6 3S -0.19351 -0.63649 0.04417 -0.06627 0.09080 7 3PX 0.55372 0.14336 -0.00861 -0.00242 -0.02380 8 3PY -1.01307 0.92037 0.31927 0.12853 -0.00674 9 3PZ -0.06605 -0.08608 0.00925 -0.09553 0.14191 10 4XX -0.00986 -0.07985 -0.04423 -0.00832 0.00044 11 4YY -0.12604 -0.02958 -0.02745 0.02350 -0.01927 12 4ZZ 0.14366 0.08240 0.07695 -0.01691 0.02197 13 4XY 0.02064 0.00371 -0.16248 -0.00371 -0.00195 14 4XZ 0.00064 0.00033 -0.00084 -0.02627 0.03263 15 4YZ 0.02133 -0.02222 0.00993 0.02307 -0.07206 16 2 C 1S 0.00684 0.00450 -0.00243 -0.00109 0.00049 17 2S 0.00669 0.12101 0.06977 0.01297 0.01131 18 2PX 0.00513 0.14751 0.04576 0.01595 0.00439 19 2PY 0.09005 -0.07712 0.13404 0.00957 -0.00074 20 2PZ 0.00476 0.00537 -0.00283 0.03722 -0.08465 21 3S -0.67082 -1.82138 -0.29773 -0.05351 0.00752 22 3PX 0.47698 0.75366 0.03066 0.02734 -0.07022 23 3PY 2.81963 -1.25635 -1.67769 -0.26538 -0.01744 24 3PZ 0.00486 0.00231 -0.00506 0.00518 0.06752 25 4XX -0.05632 0.02566 -0.00353 0.00808 -0.01171 26 4YY -0.08443 -0.15145 -0.01825 -0.00458 0.00280 27 4ZZ 0.20014 0.19546 0.01863 -0.00527 0.00216 28 4XY -0.28627 0.19618 -0.11748 0.00889 0.00324 29 4XZ 0.01077 0.01126 -0.00810 0.04582 -0.03269 30 4YZ 0.01767 -0.00592 0.00095 -0.00197 -0.00141 31 3 O 1S -0.06416 -0.01320 0.02419 0.00124 0.00097 32 2S -0.97923 -0.31727 0.55432 0.06670 0.02667 33 2PX -0.04929 0.01844 0.01044 0.01235 0.00019 34 2PY 0.02819 -0.11044 0.22350 0.00966 0.00203 35 2PZ 0.01466 -0.00016 0.00003 -0.01755 0.00520 36 3S 3.69922 0.62580 -1.71998 -0.21430 -0.07710 37 3PX 0.53409 -0.04705 -0.25787 -0.04738 -0.00107 38 3PY 0.93214 0.39651 -0.48002 -0.04491 -0.02536 39 3PZ -0.02171 0.00163 0.00328 0.02757 -0.02629 40 4XX -0.03951 -0.42874 0.46624 0.00871 -0.00087 41 4YY -0.40650 -0.05163 0.01899 0.00722 0.01031 42 4ZZ -0.18975 0.27966 -0.11112 0.01067 0.00294 43 4XY -0.05389 -0.00720 0.13427 0.02603 0.00760 44 4XZ 0.00326 -0.01445 -0.00498 -0.10518 0.21819 45 4YZ -0.01964 0.00963 0.00315 -0.01262 -0.04510 46 4 O 1S 0.03419 -0.04804 -0.02800 -0.00323 0.00018 47 2S 0.40430 -0.80015 -0.69693 -0.10552 0.01759 48 2PX 0.05917 -0.04596 -0.06193 -0.01740 -0.00059 49 2PY 0.07997 -0.07418 0.22657 0.00993 -0.00429 50 2PZ -0.01371 0.00606 0.00260 -0.00226 0.00005 51 3S -1.91817 2.87389 2.11077 0.32861 -0.04003 52 3PX -0.49684 0.40805 0.39490 0.06989 0.00689 53 3PY 0.22923 -0.77798 -0.57798 -0.07570 0.01866 54 3PZ 0.02007 -0.01123 -0.00723 0.00838 -0.02102 55 4XX -0.19793 -0.02086 -0.49901 -0.03170 0.00088 56 4YY 0.09948 -0.31328 -0.03854 -0.00729 0.00552 57 4ZZ 0.40208 -0.13821 0.10227 -0.01065 -0.00005 58 4XY -0.15574 0.10891 0.13342 0.03929 -0.00737 59 4XZ -0.00869 -0.00543 0.00525 -0.04684 0.01672 60 4YZ -0.01689 0.00721 -0.00974 0.05771 -0.09860 61 5 F 1S 0.00397 -0.02935 0.00412 -0.00634 0.00743 62 2S 0.08673 -0.50709 -0.00638 -0.07112 0.09681 63 2PX 0.13147 0.11696 -0.01189 -0.00525 0.03504 64 2PY -0.07616 -0.04668 -0.00743 -0.00814 0.02075 65 2PZ -0.05366 0.14148 0.05438 -0.01039 0.00892 66 3S -0.31332 1.21104 -0.00710 0.21419 -0.26418 67 3PX -0.23720 -0.21316 0.04593 -0.01301 -0.00583 68 3PY 0.13198 0.01625 -0.02401 0.01771 -0.05344 69 3PZ 0.20042 -0.33001 -0.04786 -0.03107 0.03691 70 4XX -0.24445 -0.22060 0.12990 -0.01153 -0.37043 71 4YY 0.17388 -0.13822 -0.17582 0.02929 0.47549 72 4ZZ 0.12028 -0.19882 0.05493 -0.09691 -0.00834 73 4XY -0.22927 -0.11201 -0.03188 -0.46531 -0.06281 74 4XZ -0.13533 -0.10001 -0.11847 -0.25520 0.37434 75 4YZ 0.01240 0.13358 -0.06702 -0.06922 0.26186 76 6 F 1S -0.01049 0.02430 -0.00110 0.00240 -0.00023 77 2S -0.13121 0.53631 -0.04200 0.03599 -0.00894 78 2PX -0.00137 -0.13250 0.07621 0.00715 -0.00257 79 2PY -0.08087 -0.12880 -0.05805 0.00145 0.00738 80 2PZ -0.01437 0.03186 0.01402 0.01493 0.06600 81 3S 0.50319 -1.21678 0.01350 -0.10410 0.01523 82 3PX -0.09214 0.20807 -0.13733 0.00072 0.00078 83 3PY 0.00553 0.25429 0.02751 0.01456 -0.01200 84 3PZ 0.05342 -0.04671 -0.01909 -0.00282 -0.09546 85 4XX -0.02502 -0.08779 -0.11286 -0.07374 0.05172 86 4YY -0.04947 0.25541 -0.26161 -0.01309 -0.00015 87 4ZZ -0.03909 0.37326 0.36522 0.12234 -0.05778 88 4XY -0.05559 0.22587 0.23799 0.13968 -0.02283 89 4XZ 0.11247 0.03072 -0.10462 0.53470 0.25184 90 4YZ 0.00088 -0.01401 0.07006 0.06899 -0.08782 91 7 F 1S 0.01484 -0.02529 0.00380 0.00095 -0.00379 92 2S 0.27875 -0.40914 0.01203 -0.01941 -0.06880 93 2PX 0.09252 0.06764 -0.03513 0.00204 -0.02773 94 2PY -0.05008 -0.04367 -0.02221 0.02119 -0.02822 95 2PZ 0.12587 -0.08828 -0.05323 -0.04586 0.01927 96 3S -0.77969 1.03293 -0.01761 0.02675 0.16854 97 3PX -0.16697 -0.14933 0.08106 0.00647 0.00814 98 3PY 0.03468 0.04331 -0.01210 -0.04182 0.06319 99 3PZ -0.32293 0.27986 0.05168 0.06070 -0.00221 100 4XX -0.22588 -0.17396 0.14542 0.10108 0.35191 101 4YY 0.21621 -0.14978 -0.14292 -0.13578 -0.34578 102 4ZZ 0.26954 -0.12064 0.01419 0.02281 -0.06252 103 4XY -0.17868 -0.23302 -0.10946 0.48940 0.07782 104 4XZ 0.08422 0.17652 0.24382 -0.32198 0.35960 105 4YZ -0.04747 -0.14262 0.18026 0.03672 0.32203 71 72 73 74 75 V V V V V Eigenvalues -- 2.15616 2.17388 2.19990 2.21603 2.24130 1 1 C 1S -0.00096 -0.02379 0.02342 0.01187 -0.00808 2 2S 0.00800 0.05771 -0.04989 -0.00239 0.20032 3 2PX -0.00582 -0.09179 0.14381 0.06851 -0.26914 4 2PY 0.00084 0.01559 -0.01423 -0.00637 -0.03438 5 2PZ -0.00097 0.00297 -0.00188 0.07573 -0.00307 6 3S 0.01675 0.74385 -0.77330 -0.39648 -0.12817 7 3PX 0.03531 0.50159 -0.60316 -0.22154 0.79826 8 3PY -0.05312 0.16015 0.50734 0.05926 -0.07965 9 3PZ -0.09735 -0.08410 0.08370 -1.23354 -0.02917 10 4XX -0.01598 -0.24288 0.21107 0.08528 -0.09684 11 4YY 0.00212 0.07169 -0.03800 0.05609 0.03356 12 4ZZ 0.01156 0.15129 -0.14186 -0.12844 -0.04532 13 4XY -0.01167 -0.01997 0.00540 -0.00221 0.10117 14 4XZ -0.00708 -0.04162 0.04386 -0.26271 -0.02701 15 4YZ 0.03921 0.03522 -0.04368 0.28233 0.00533 16 2 C 1S -0.00168 -0.02529 0.02238 0.00677 -0.02897 17 2S 0.01953 0.41170 -0.27556 -0.09290 -0.28277 18 2PX 0.01247 0.23901 -0.13875 -0.03213 -0.22302 19 2PY -0.00957 0.07647 0.15315 0.01052 0.04693 20 2PZ 0.01253 0.02498 -0.01927 0.08057 0.00294 21 3S -0.01238 -0.46016 0.13228 0.05951 1.48238 22 3PX -0.01928 -0.60550 0.51213 0.20088 0.01599 23 3PY -0.04979 -0.92393 -0.73036 0.06104 0.55172 24 3PZ 0.02907 0.02602 -0.04524 0.57052 0.04531 25 4XX -0.01033 -0.20324 0.19368 0.08413 -0.11081 26 4YY 0.00656 0.08893 -0.12500 -0.04766 0.25194 27 4ZZ -0.00244 -0.03207 0.04322 -0.00128 -0.13745 28 4XY 0.02660 -0.02041 -0.15868 -0.02582 -0.11044 29 4XZ 0.03106 0.04259 -0.04967 0.42514 0.03334 30 4YZ -0.00023 0.00299 -0.00244 0.01961 0.00235 31 3 O 1S 0.00142 0.01105 0.00101 -0.00315 0.00340 32 2S 0.00478 0.22780 0.41099 0.01006 -0.03458 33 2PX -0.00014 -0.11182 0.07649 0.03490 -0.15176 34 2PY -0.01901 0.04615 0.28886 0.04198 -0.01436 35 2PZ 0.03424 0.00885 -0.01410 0.10526 0.01371 36 3S -0.05032 -0.86914 -0.85243 0.07362 -0.04016 37 3PX -0.01117 0.10974 -0.23171 -0.05081 0.20239 38 3PY -0.00093 -0.25727 -0.33427 0.00602 -0.13468 39 3PZ -0.04214 -0.00992 0.02399 -0.21299 -0.02461 40 4XX -0.00738 0.08736 -0.05561 -0.05307 0.32589 41 4YY 0.01039 -0.02930 -0.13021 -0.00451 -0.20285 42 4ZZ -0.00087 0.05713 0.40028 0.06116 -0.14677 43 4XY -0.00223 0.22503 0.28911 -0.01658 0.21273 44 4XZ 0.56897 -0.11772 0.13129 -0.42194 -0.06422 45 4YZ -0.40634 -0.00025 -0.01096 -0.10385 0.00071 46 4 O 1S -0.00137 -0.01562 -0.00491 0.00023 0.02880 47 2S -0.01885 -0.40367 -0.27237 0.03210 0.06341 48 2PX -0.01209 -0.11814 0.14060 0.05366 -0.15406 49 2PY -0.01204 0.15338 0.17692 -0.00050 0.15390 50 2PZ -0.02980 0.00758 -0.01459 0.10284 0.01471 51 3S 0.07021 1.13467 0.81534 -0.05611 -0.96157 52 3PX 0.03563 0.40641 -0.16886 -0.10989 -0.02086 53 3PY -0.00580 -0.30050 -0.34813 -0.01015 0.22629 54 3PZ 0.03178 -0.01251 0.02270 -0.21534 -0.02348 55 4XX 0.02370 0.06159 -0.25429 -0.10842 0.53859 56 4YY -0.01720 -0.03436 0.26371 0.05013 0.04877 57 4ZZ -0.01605 -0.28812 -0.13456 0.07463 -0.49111 58 4XY -0.00329 0.09637 0.39121 0.03472 0.12108 59 4XZ -0.55194 -0.09471 0.08989 -0.45976 -0.07151 60 4YZ -0.39951 0.01840 -0.02243 0.09950 -0.00749 61 5 F 1S -0.00435 0.01547 -0.02200 -0.05654 0.00536 62 2S -0.00890 0.02910 -0.17101 -0.44867 0.24190 63 2PX -0.02048 0.14852 -0.12453 -0.10432 -0.00201 64 2PY -0.02267 -0.05897 0.03427 0.03525 0.02965 65 2PZ -0.01008 0.00268 0.02116 -0.12837 -0.07268 66 3S 0.06149 -0.27612 0.64364 1.59276 -0.50366 67 3PX 0.01181 -0.22924 0.20165 -0.01323 -0.06221 68 3PY 0.04364 0.01245 -0.03110 0.16993 -0.05308 69 3PZ 0.00794 0.10482 -0.20711 -0.15452 0.14438 70 4XX 0.06118 0.19057 -0.26558 -0.40906 -0.21422 71 4YY -0.10715 -0.07909 0.07961 0.06166 0.21002 72 4ZZ 0.00751 -0.00902 -0.04916 -0.22699 0.19729 73 4XY -0.06496 -0.28898 -0.03952 0.14695 0.04375 74 4XZ -0.08992 -0.07293 0.06074 -0.04119 -0.03404 75 4YZ -0.05143 0.04823 0.13609 0.13806 -0.06355 76 6 F 1S -0.00256 0.01665 -0.00578 -0.00101 0.00710 77 2S -0.00973 0.10984 -0.08675 -0.03814 0.30149 78 2PX -0.00028 0.09811 -0.07023 -0.01910 -0.02583 79 2PY -0.00695 0.01819 0.03477 0.01247 -0.02331 80 2PZ -0.03130 -0.00310 0.00338 -0.13124 0.00207 81 3S 0.04332 -0.49606 0.21931 0.09239 -0.62294 82 3PX -0.01278 -0.17755 0.15826 0.06073 0.00995 83 3PY 0.00298 0.12531 -0.13396 -0.02754 0.14705 84 3PZ 0.05157 -0.00042 -0.01489 0.34199 -0.00812 85 4XX -0.01283 0.58114 0.01492 -0.01014 -0.26235 86 4YY -0.01820 0.04671 0.05550 -0.01416 0.20941 87 4ZZ 0.00764 -0.46935 -0.15653 -0.00723 0.25744 88 4XY 0.01388 -0.17691 -0.13312 -0.00373 0.17238 89 4XZ -0.07173 0.06998 0.00084 -0.10820 -0.00087 90 4YZ 0.03692 -0.06654 -0.01082 -0.01005 -0.00995 91 7 F 1S 0.00956 0.02304 -0.03122 0.02945 0.00716 92 2S 0.02653 0.10914 -0.24708 0.21902 0.22596 93 2PX 0.04344 0.14457 -0.12785 0.00959 0.00387 94 2PY 0.00549 -0.06507 0.05452 -0.01811 0.02193 95 2PZ -0.01558 -0.01203 -0.00264 -0.14150 0.04742 96 3S -0.15759 -0.50805 0.91468 -0.80258 -0.51849 97 3PX -0.03546 -0.18830 0.16909 0.13478 -0.06491 98 3PY -0.03024 -0.04243 0.03514 -0.17340 -0.07059 99 3PZ -0.01128 -0.11481 0.22152 0.09673 -0.12417 100 4XX -0.00005 0.20273 -0.36602 0.21652 -0.17860 101 4YY 0.07064 -0.05891 0.07213 -0.02120 0.17959 102 4ZZ 0.01038 0.04517 -0.03055 0.07936 0.18340 103 4XY 0.02998 -0.27709 0.04552 -0.08162 -0.01154 104 4XZ -0.06853 0.04136 -0.10532 -0.06855 0.07504 105 4YZ -0.04517 -0.05917 -0.19631 0.09179 0.06115 76 77 78 79 80 V V V V V Eigenvalues -- 2.27836 2.29444 2.35713 2.38371 2.38862 1 1 C 1S 0.00211 -0.02291 -0.02325 0.01354 0.00285 2 2S -0.03859 -0.18551 -0.25186 -0.01001 -0.02609 3 2PX 0.04119 -0.02404 -0.00123 0.10888 0.03816 4 2PY -0.04325 -0.28261 0.16829 0.06941 0.01343 5 2PZ -0.29035 0.05104 0.00810 -0.01696 -0.01451 6 3S 0.00712 1.25668 1.35877 -0.61966 -0.10403 7 3PX -0.19360 -0.01809 -0.69740 2.02105 0.70397 8 3PY 0.12956 0.45410 -0.87550 -0.58123 -0.17638 9 3PZ 1.29393 -0.14824 0.02278 -0.17161 -0.26559 10 4XX 0.04306 -0.04746 0.11773 -0.43374 -0.14778 11 4YY -0.03033 0.14342 0.03872 0.17327 0.10450 12 4ZZ 0.00559 -0.05991 -0.09655 0.23870 0.03915 13 4XY 0.03479 0.23121 0.33166 0.06327 0.06931 14 4XZ 0.07995 -0.00499 0.00540 -0.03864 -0.08956 15 4YZ -0.16715 -0.02829 -0.03364 0.05902 0.09108 16 2 C 1S 0.00399 0.00068 0.00950 -0.00865 -0.00373 17 2S -0.00065 0.31993 0.24696 -0.01705 0.01009 18 2PX -0.00295 0.12454 -0.02077 0.36817 0.12989 19 2PY 0.00974 0.05487 0.00877 -0.00211 0.00292 20 2PZ 0.05832 -0.00901 -0.00138 0.00549 -0.01188 21 3S -0.09399 -1.00103 -1.16104 1.20430 0.36780 22 3PX -0.04062 -0.60346 -0.89624 1.40738 0.44325 23 3PY 0.22476 1.40879 2.39440 1.40533 0.63245 24 3PZ -0.31487 0.01800 -0.01289 0.04326 0.07566 25 4XX 0.02135 -0.08947 -0.09700 0.21377 0.07304 26 4YY -0.02298 0.00118 0.04890 -0.28022 -0.09029 27 4ZZ -0.00085 -0.02102 -0.05934 0.18410 0.04705 28 4XY -0.05410 -0.29090 -0.21569 -0.09158 -0.06667 29 4XZ -0.04915 -0.00836 -0.00627 0.01184 0.03449 30 4YZ -0.01325 -0.00078 0.00284 0.00413 0.00623 31 3 O 1S -0.00551 -0.03393 -0.03375 -0.03105 -0.01324 32 2S -0.02607 -0.38502 -0.41615 -0.25935 -0.12410 33 2PX 0.01006 -0.06819 -0.02538 0.14045 0.04341 34 2PY 0.03329 0.09510 0.03733 0.14175 0.05745 35 2PZ -0.00012 -0.00482 0.00208 -0.00048 0.00977 36 3S 0.21320 1.69607 2.06239 1.50931 0.67056 37 3PX 0.03960 0.49375 0.46447 -0.07979 0.01216 38 3PY 0.02947 0.31317 0.39607 0.34305 0.14399 39 3PZ 0.03206 0.00186 -0.00633 -0.00822 -0.02152 40 4XX -0.04758 -0.18834 -0.40884 -0.08631 -0.05373 41 4YY -0.02007 -0.17945 -0.22239 0.03720 0.00540 42 4ZZ 0.04485 0.11961 0.37379 -0.10100 -0.02122 43 4XY 0.01076 0.08697 0.22633 -0.31862 -0.11187 44 4XZ -0.32493 0.05778 -0.01297 0.03908 0.01281 45 4YZ 0.01552 -0.00882 0.00446 -0.01897 0.01609 46 4 O 1S 0.00430 0.02304 0.03604 0.00585 0.00461 47 2S 0.08294 0.24266 0.40576 0.24887 0.10946 48 2PX 0.03016 -0.00719 -0.05262 0.16746 0.05333 49 2PY 0.01511 0.13540 0.10154 -0.06767 -0.00593 50 2PZ 0.02791 -0.00649 -0.00135 -0.00655 0.00253 51 3S -0.27473 -1.20630 -2.03668 -0.85116 -0.42831 52 3PX -0.09486 -0.19950 -0.21747 -0.51383 -0.19826 53 3PY 0.03911 0.14924 0.36046 0.06531 0.04156 54 3PZ 0.00280 0.01168 0.00949 0.00467 -0.01127 55 4XX -0.06233 -0.09092 0.09645 0.02934 0.00576 56 4YY 0.05394 0.14386 0.15196 0.33783 0.11997 57 4ZZ 0.04966 0.07579 -0.00817 -0.23668 -0.06969 58 4XY -0.00581 -0.06950 -0.07171 0.38637 0.11450 59 4XZ -0.38205 0.05195 -0.00159 0.03793 0.01617 60 4YZ -0.06539 -0.00931 -0.00854 0.02324 -0.00640 61 5 F 1S 0.02755 0.00145 0.00265 0.01880 -0.00366 62 2S 0.62134 -0.20936 0.18017 0.34557 0.13810 63 2PX -0.02144 0.05210 0.01733 0.18396 0.07164 64 2PY 0.08282 -0.00742 0.06395 -0.04809 0.19446 65 2PZ -0.05946 0.05027 -0.08600 -0.09327 -0.02753 66 3S -1.50255 0.27611 -0.46002 -0.93167 -0.21435 67 3PX 0.16284 -0.12471 0.01464 -0.40208 -0.18948 68 3PY -0.25630 -0.05573 -0.03050 0.02766 -0.25370 69 3PZ 0.19386 -0.05053 0.16110 0.36673 0.05818 70 4XX 0.26212 0.07776 0.26533 0.18396 0.10176 71 4YY 0.08755 0.07887 -0.32535 0.16118 -0.35639 72 4ZZ 0.18671 -0.27859 0.19302 -0.05927 0.31781 73 4XY 0.06245 0.27728 -0.02060 0.02904 -0.08768 74 4XZ 0.26551 -0.17605 -0.05131 0.25909 0.09100 75 4YZ -0.34811 -0.16649 0.01704 -0.13245 0.33432 76 6 F 1S 0.00019 0.03954 0.01223 0.02412 0.01423 77 2S -0.02250 0.66588 -0.38450 0.17385 0.07675 78 2PX -0.00563 0.05587 -0.06765 0.15879 0.06228 79 2PY 0.01738 -0.07496 0.26318 0.00660 0.00992 80 2PZ 0.09681 0.00571 -0.01385 0.02749 -0.23251 81 3S 0.05540 -1.67400 0.64435 -0.57816 -0.30783 82 3PX 0.03231 0.08589 0.20006 -0.33355 -0.10316 83 3PY -0.05129 0.36900 -0.27308 0.22463 0.11387 84 3PZ -0.29170 -0.02101 0.01538 -0.02998 0.35616 85 4XX 0.01581 0.44217 -0.28948 0.05547 0.01805 86 4YY -0.07262 0.25154 -0.10153 0.01456 -0.09312 87 4ZZ 0.04573 -0.06936 0.21198 0.16443 0.19369 88 4XY 0.04737 0.43324 -0.14738 0.12875 0.07423 89 4XZ 0.21841 -0.07275 -0.01491 -0.06184 0.05832 90 4YZ -0.26636 0.00920 0.10786 0.16819 -0.60163 91 7 F 1S -0.03613 0.00313 -0.00080 0.03569 0.02022 92 2S -0.72023 -0.08495 0.27160 0.41365 0.15750 93 2PX -0.00672 0.03965 0.02231 0.18218 0.05620 94 2PY -0.08598 0.00623 0.11319 0.06571 -0.14621 95 2PZ -0.04896 -0.01055 0.13146 -0.04861 0.04883 96 3S 1.77800 0.02254 -0.59314 -1.30993 -0.60248 97 3PX -0.12273 -0.10172 -0.00667 -0.33758 -0.08208 98 3PY 0.31396 -0.08738 -0.09347 -0.26708 0.09580 99 3PZ 0.19521 0.01052 -0.21139 -0.21775 -0.20382 100 4XX -0.26347 0.11064 0.34234 0.16966 0.04483 101 4YY -0.24887 0.13740 -0.34369 -0.11181 0.43759 102 4ZZ -0.13497 -0.27890 0.17656 0.36026 -0.29178 103 4XY 0.06910 0.25413 -0.08543 -0.03533 0.06824 104 4XZ 0.27416 0.13420 0.05070 -0.15885 -0.04213 105 4YZ -0.32934 0.13813 0.14514 -0.04408 0.16963 81 82 83 84 85 V V V V V Eigenvalues -- 2.39705 2.43121 2.56670 2.57969 2.62451 1 1 C 1S 0.00570 0.02141 -0.03361 -0.02230 0.06494 2 2S 0.00196 0.20399 -0.78421 -0.57601 0.48155 3 2PX 0.03185 0.04710 0.03911 0.02672 0.26167 4 2PY 0.02211 -0.20096 -0.00843 -0.00126 0.12781 5 2PZ -0.00492 0.00101 0.07690 -0.09538 0.00867 6 3S -0.25559 -1.06993 2.25836 1.61843 -2.71626 7 3PX 0.32927 0.81363 0.59384 0.51289 1.67982 8 3PY -0.10757 2.06393 0.69631 0.33967 -1.41816 9 3PZ 1.32049 0.05271 0.56446 -0.65885 0.19302 10 4XX -0.07344 -0.09146 -0.10057 -0.08881 -0.08069 11 4YY -0.09120 0.46252 0.14771 0.05580 -0.05343 12 4ZZ 0.16287 -0.41097 0.05463 0.10574 0.12409 13 4XY -0.00453 0.41647 -0.23220 -0.16207 0.14141 14 4XZ 0.33782 0.01711 -0.25257 0.33035 -0.01723 15 4YZ -0.39825 -0.16887 0.08296 -0.11453 0.05416 16 2 C 1S 0.00109 -0.02949 -0.02232 -0.02707 -0.09775 17 2S -0.05488 -0.15395 0.07769 0.07366 -0.47118 18 2PX 0.05804 0.05707 0.03275 0.01827 0.05144 19 2PY -0.00517 0.08627 -0.03736 -0.02243 0.04972 20 2PZ 0.03515 0.00336 -0.18231 0.23930 -0.01827 21 3S 0.35738 1.08236 -0.23074 -0.09612 3.10049 22 3PX 0.32864 0.72786 -0.21399 -0.17112 1.48753 23 3PY 0.28494 -2.00170 -0.47390 -0.24874 0.63328 24 3PZ -0.27427 -0.01075 -0.34108 0.45020 -0.06991 25 4XX 0.05060 0.15169 0.09656 0.09326 0.48987 26 4YY -0.07505 0.03120 0.09856 0.11379 0.10510 27 4ZZ 0.06653 -0.20073 -0.35979 -0.37291 -0.81416 28 4XY -0.01460 -0.14547 0.15869 0.11768 -0.06528 29 4XZ -0.05272 -0.00739 0.06122 -0.10482 -0.01651 30 4YZ -0.01604 -0.01859 0.01947 -0.02855 0.01328 31 3 O 1S -0.00626 0.01257 0.00552 0.00629 0.00275 32 2S -0.01755 0.25721 -0.07501 -0.10465 -0.02430 33 2PX 0.04147 -0.00731 -0.07777 -0.07827 0.05739 34 2PY 0.03984 0.05052 -0.13707 -0.13146 -0.10335 35 2PZ -0.00173 -0.00612 -0.06595 0.08791 -0.00520 36 3S 0.23615 -1.38208 -0.17900 -0.06224 -0.04292 37 3PX -0.04632 -0.22042 0.09529 0.10054 -0.31233 38 3PY 0.04689 -0.30034 0.01617 0.03537 0.06945 39 3PZ 0.02001 0.00971 0.21491 -0.28610 0.02748 40 4XX 0.00558 0.14171 -0.02951 -0.04108 -0.28462 41 4YY 0.01544 0.22352 -0.07364 -0.07762 0.12308 42 4ZZ -0.03938 -0.24258 0.05037 0.07377 0.14275 43 4XY -0.07046 -0.22335 0.17246 0.15438 0.06633 44 4XZ -0.22274 0.00350 0.07781 -0.10377 0.01029 45 4YZ -0.01251 -0.02814 0.35365 -0.46474 0.04481 46 4 O 1S 0.00062 -0.01422 -0.00083 0.00321 0.00675 47 2S 0.09475 -0.39482 -0.04387 -0.07107 -0.07738 48 2PX 0.05553 -0.01562 0.01262 -0.02583 -0.07207 49 2PY -0.02754 0.10851 0.00400 0.03220 0.17095 50 2PZ 0.02713 0.00397 -0.03580 0.06459 -0.01281 51 3S -0.24863 1.50220 0.28067 0.16299 -0.50727 52 3PX -0.14670 0.12438 0.02335 0.05607 -0.14318 53 3PY 0.03368 -0.33075 -0.08719 -0.05808 0.04428 54 3PZ -0.00851 -0.00421 0.15886 -0.24203 0.03633 55 4XX 0.00584 -0.13949 -0.31584 -0.20821 0.07210 56 4YY 0.09116 -0.19642 0.11511 0.04740 -0.09976 57 4ZZ -0.05856 0.13935 0.20516 0.16694 -0.04205 58 4XY 0.08531 -0.09137 -0.05243 -0.06065 -0.12649 59 4XZ -0.21145 0.00369 0.03440 -0.07491 0.01526 60 4YZ -0.02358 -0.01659 -0.30650 0.40754 -0.02268 61 5 F 1S 0.05875 -0.02559 0.02828 0.01478 0.01199 62 2S 0.18116 -0.08047 0.66440 -0.02892 0.22368 63 2PX -0.02311 -0.00135 -0.01147 0.14813 0.03135 64 2PY -0.01593 0.21649 0.11866 -0.03635 -0.12571 65 2PZ 0.35716 -0.03959 -0.04799 0.09835 -0.05106 66 3S -1.18776 0.59861 -1.72053 -0.15622 -0.58264 67 3PX 0.21607 -0.14887 0.05817 -0.26887 -0.13141 68 3PY -0.21139 -0.43766 -0.39194 -0.03868 0.29032 69 3PZ -0.15492 -0.19818 0.28017 0.06690 0.22014 70 4XX -0.18347 -0.09820 0.06433 0.14557 -0.04803 71 4YY 0.07968 -0.03480 0.09862 -0.02378 0.23640 72 4ZZ 0.49401 -0.03435 0.34708 -0.09555 -0.00911 73 4XY 0.07833 -0.21148 0.10733 -0.18136 -0.11675 74 4XZ -0.14320 -0.00624 0.08417 0.32837 0.07662 75 4YZ 0.11160 0.21335 -0.08762 0.00304 0.00172 76 6 F 1S -0.00361 0.06658 0.03631 0.02117 -0.03189 77 2S 0.00031 0.29320 0.79849 0.60152 -0.48286 78 2PX 0.02270 0.13452 -0.04011 -0.03882 0.18575 79 2PY -0.02538 0.33979 -0.07020 -0.08871 -0.06740 80 2PZ 0.19605 0.00533 0.09427 -0.08146 0.01565 81 3S 0.07524 -1.62351 -2.13287 -1.53006 1.51402 82 3PX -0.07875 0.01526 0.17396 0.12056 -0.61727 83 3PY -0.00402 0.01483 0.41101 0.35039 -0.01532 84 3PZ -0.45133 -0.08765 -0.25999 0.19062 -0.02598 85 4XX 0.02102 0.07464 -0.02004 -0.03033 0.17453 86 4YY 0.00254 0.32205 0.55388 0.37135 -0.68744 87 4ZZ -0.03460 0.06708 0.08799 0.08571 0.06798 88 4XY 0.01995 0.09268 0.02018 -0.01396 0.27121 89 4XZ -0.04899 -0.02468 0.17780 -0.19600 -0.00071 90 4YZ 0.27351 0.02557 0.03305 -0.12022 0.12250 91 7 F 1S -0.04683 -0.04166 0.01739 0.02092 0.01085 92 2S -0.06998 -0.14193 0.09709 0.58872 0.16920 93 2PX 0.06358 -0.01445 0.14923 -0.03460 0.04855 94 2PY 0.04185 0.26347 -0.01915 0.10536 -0.11976 95 2PZ 0.33965 0.06451 -0.06842 0.03893 0.06555 96 3S 0.79889 0.96180 -0.44178 -1.47732 -0.47322 97 3PX -0.29860 -0.19496 -0.26341 0.09063 -0.15885 98 3PY 0.20873 -0.35932 -0.15387 -0.34819 0.25948 99 3PZ -0.31158 0.25320 -0.11566 -0.17310 -0.26605 100 4XX 0.20651 -0.10966 0.18021 0.02564 -0.05699 101 4YY 0.02154 -0.15827 -0.01069 0.13767 0.22830 102 4ZZ -0.50418 -0.01177 -0.06580 0.26509 -0.03229 103 4XY -0.07002 -0.17374 -0.23918 0.10634 -0.14681 104 4XZ -0.20492 0.02089 -0.29239 -0.07057 -0.04833 105 4YZ 0.02854 -0.24008 -0.00875 0.12710 -0.05177 86 87 88 89 90 V V V V V Eigenvalues -- 2.72136 2.79571 2.98310 3.03767 3.06635 1 1 C 1S -0.06584 0.01110 0.00046 0.00233 -0.08158 2 2S -1.42968 0.27975 -0.06843 0.01857 -0.19158 3 2PX -0.08244 0.02688 -0.04001 0.00162 0.08324 4 2PY 0.07299 -0.02425 0.33869 -0.07984 -0.10676 5 2PZ -0.07067 -0.30842 -0.00892 0.02698 0.02917 6 3S 3.79427 -0.61991 0.11681 -0.09680 2.85778 7 3PX -0.96390 0.24275 -0.08284 -0.03691 0.79925 8 3PY -0.39054 -0.01880 1.94639 -0.25838 0.04379 9 3PZ -0.16634 -0.97223 -0.02722 0.29763 0.01474 10 4XX 0.14980 -0.04203 0.01293 -0.04648 0.70293 11 4YY 0.01214 -0.07815 -0.41312 0.17645 -0.42980 12 4ZZ 0.04084 0.07734 0.38219 -0.12256 -0.31656 13 4XY 0.26040 -0.05794 0.26324 -0.03433 -0.04925 14 4XZ 0.00458 0.05548 0.06738 0.62374 0.04136 15 4YZ -0.06106 -0.32858 0.16845 0.36348 0.01137 16 2 C 1S 0.06800 -0.01656 -0.00808 -0.00042 0.07564 17 2S 0.07599 0.03910 0.10721 0.00313 0.41890 18 2PX -0.10499 0.01558 -0.01244 0.00816 -0.25637 19 2PY 0.20118 -0.04258 -0.00676 0.00817 -0.02546 20 2PZ -0.03485 -0.15559 -0.00369 -0.00340 0.00316 21 3S -1.96630 0.35440 -0.21254 0.02355 -0.60277 22 3PX -0.96249 0.13204 -0.16225 0.05480 -1.14336 23 3PY -1.35711 0.29962 -1.76148 0.23105 0.01871 24 3PZ 0.02339 0.02174 -0.01801 -0.21763 -0.00941 25 4XX -0.14099 0.04037 0.01672 -0.01360 -0.06009 26 4YY -0.09420 0.03369 0.00650 0.01967 -0.14757 27 4ZZ 0.38163 -0.13150 -0.11020 0.00449 0.37641 28 4XY 0.02133 0.01441 -0.52266 0.08453 0.02796 29 4XZ 0.13344 0.66631 0.05549 0.32541 0.00351 30 4YZ -0.01354 -0.11136 0.12827 0.67429 0.04305 31 3 O 1S -0.00169 0.00385 0.00220 0.00170 -0.00917 32 2S 0.56000 -0.13177 0.33171 -0.05701 0.22945 33 2PX 0.16622 -0.04468 -0.01953 -0.00025 -0.00050 34 2PY 0.09278 -0.03480 0.14763 -0.02532 0.07824 35 2PZ 0.00899 -0.01770 -0.00461 0.01228 -0.00044 36 3S -1.29333 0.25756 -1.20235 0.16413 -0.34475 37 3PX -0.39148 0.09991 -0.10459 0.00527 0.23900 38 3PY -0.18812 0.03565 -0.31602 0.04734 -0.31019 39 3PZ 0.00112 0.12317 0.06138 0.26763 0.01565 40 4XX -0.32715 0.07370 -0.04209 0.00709 0.23137 41 4YY 0.35940 -0.08992 0.13949 -0.00741 -0.32896 42 4ZZ 0.05988 0.01508 -0.02526 0.00286 0.03105 43 4XY 0.02988 0.00917 -0.17526 0.00912 0.12329 44 4XZ -0.03389 -0.03879 0.05725 0.19494 0.01218 45 4YZ 0.06773 0.32949 0.10951 0.58155 0.02913 46 4 O 1S -0.01344 0.00524 0.00963 -0.00025 -0.00804 47 2S -0.18579 0.01789 -0.47632 0.05873 0.25173 48 2PX 0.00176 -0.01705 -0.08112 0.00938 0.00911 49 2PY -0.08761 0.02098 0.18939 -0.02307 -0.09282 50 2PZ -0.00298 -0.04115 -0.00056 -0.04267 -0.00333 51 3S 1.17331 -0.24218 1.30588 -0.17000 -0.42354 52 3PX 0.35958 -0.03711 0.34933 -0.06576 0.20327 53 3PY -0.11702 0.03114 -0.29734 0.03830 0.32772 54 3PZ 0.02474 0.23342 -0.02443 -0.02858 -0.00470 55 4XX 0.04280 0.00736 0.16947 -0.04148 0.22350 56 4YY -0.18922 0.02064 -0.23933 0.04169 -0.29798 57 4ZZ 0.09904 -0.00483 0.05429 0.00638 0.02865 58 4XY 0.00355 -0.00784 -0.20732 0.05849 -0.08837 59 4XZ 0.00915 0.13482 -0.06137 -0.28705 -0.02009 60 4YZ -0.09641 -0.51782 0.04117 0.18587 0.01988 61 5 F 1S 0.00948 -0.01471 -0.00552 0.01381 0.01016 62 2S 0.45105 -0.60394 -0.35117 0.06930 0.54644 63 2PX -0.10860 0.13039 0.03039 0.02947 0.10795 64 2PY -0.08552 -0.10028 0.10619 -0.01417 0.06036 65 2PZ -0.03223 0.09409 0.12298 0.00980 -0.11124 66 3S -1.17275 1.39223 0.86008 -0.32159 -1.41907 67 3PX 0.35337 -0.33397 -0.10983 -0.07480 -0.28652 68 3PY 0.13302 0.28295 -0.42024 -0.03362 -0.27355 69 3PZ 0.21497 -0.21000 -0.46760 0.08100 0.53179 70 4XX -0.19396 -0.07676 -0.10765 0.27807 0.30645 71 4YY 0.03914 -0.02967 -0.37529 -0.07956 0.07026 72 4ZZ 0.39017 -0.27661 0.34306 -0.07946 -0.17805 73 4XY -0.15536 -0.18365 0.23811 -0.07606 -0.12934 74 4XZ -0.06088 0.07666 0.18290 0.16719 0.30832 75 4YZ -0.32041 -0.07499 0.28203 0.12012 0.21017 76 6 F 1S 0.01162 -0.00223 0.00710 0.00034 0.00121 77 2S 0.12587 0.03014 0.72386 -0.14147 0.50644 78 2PX 0.06503 -0.01812 -0.08364 0.00780 0.07734 79 2PY 0.02233 -0.03212 -0.09428 0.02732 -0.09059 80 2PZ -0.02515 -0.11552 0.02701 0.02754 0.01106 81 3S -0.53076 -0.00790 -1.79080 0.33035 -1.31411 82 3PX -0.02159 0.01266 0.28001 -0.02582 -0.23932 83 3PY 0.16951 0.04816 0.40477 -0.12659 0.46461 84 3PZ 0.06005 0.38726 -0.10924 -0.17709 -0.05442 85 4XX 0.20123 -0.02207 0.23714 -0.07111 0.23752 86 4YY 0.04776 -0.06521 -0.01002 0.11464 -0.19509 87 4ZZ -0.15347 0.09045 0.02280 -0.06921 0.07627 88 4XY 0.18674 -0.07877 -0.03699 -0.00346 0.39043 89 4XZ -0.09425 -0.34478 0.04921 0.13972 -0.03334 90 4YZ -0.07992 -0.29850 0.08199 0.33283 0.04158 91 7 F 1S 0.01956 0.01484 -0.01357 -0.01216 0.00652 92 2S 0.68095 0.41278 -0.43457 0.02591 0.53346 93 2PX -0.16048 -0.06368 0.02154 -0.04482 0.09935 94 2PY -0.00867 0.13108 0.07309 -0.00405 0.07823 95 2PZ 0.06124 0.04379 -0.14081 0.04526 0.09678 96 3S -1.71940 -0.95945 1.14453 0.09650 -1.36600 97 3PX 0.48542 0.14487 -0.10784 0.13164 -0.26912 98 3PY -0.07202 -0.35101 -0.23843 0.14387 -0.35456 99 3PZ -0.25304 -0.06995 0.56934 -0.09182 -0.45202 100 4XX -0.15877 0.17485 -0.21906 -0.23161 0.28464 101 4YY 0.17658 -0.05388 -0.37829 0.26522 -0.01441 102 4ZZ 0.41415 0.18716 0.37070 -0.12024 -0.10486 103 4XY -0.01971 0.24013 0.21273 0.04882 -0.18805 104 4XZ 0.07660 -0.02335 -0.19204 0.23983 -0.26564 105 4YZ 0.34602 -0.15186 -0.03907 0.13476 -0.23031 91 92 93 94 95 V V V V V Eigenvalues -- 3.13091 3.23164 3.28087 3.33726 3.39660 1 1 C 1S 0.00169 -0.02752 -0.06242 -0.06243 -0.10712 2 2S 0.03606 0.48012 0.46232 0.33208 0.44974 3 2PX 0.00793 0.16558 0.08139 0.24565 0.53807 4 2PY -0.06889 -0.29462 0.03836 0.62261 -0.04500 5 2PZ -0.22642 0.01209 0.02101 -0.04788 -0.16017 6 3S -0.09410 0.24892 0.67439 1.48242 2.83550 7 3PX 0.01697 0.24399 0.32212 -0.02922 -0.30659 8 3PY -0.06564 0.28304 0.06065 0.12998 0.16143 9 3PZ -0.56419 0.01012 -0.02690 -0.02618 -0.08410 10 4XX -0.01545 -0.17316 0.13476 -0.09860 -0.48982 11 4YY -0.09584 -0.38328 -0.19142 0.55801 0.16678 12 4ZZ 0.10230 0.42649 -0.19931 -0.54456 0.25480 13 4XY -0.00432 0.33438 -0.06706 0.02728 0.14096 14 4XZ -0.58046 0.01074 0.02252 -0.03353 -0.10190 15 4YZ -0.34443 0.15057 -0.03512 -0.16496 0.17588 16 2 C 1S -0.00358 -0.01006 -0.01414 0.01378 0.02523 17 2S -0.02998 -0.19541 -1.37510 0.44741 0.54982 18 2PX 0.00908 0.07571 0.57888 -0.16882 -0.21101 19 2PY 0.01936 0.93328 -0.23604 0.79465 -0.70822 20 2PZ -0.00568 -0.00013 -0.00646 0.00209 0.00440 21 3S 0.05846 -0.08059 -2.03912 -0.26651 -0.34670 22 3PX 0.03328 0.15611 0.91353 -0.35425 -0.68615 23 3PY 0.07122 0.94000 -0.38464 0.83355 -1.26498 24 3PZ 0.23713 -0.00141 -0.00101 0.01255 0.03753 25 4XX 0.01652 0.00566 -0.35410 -0.21660 -0.00887 26 4YY -0.00713 -0.02982 -0.15960 0.29225 0.26947 27 4ZZ -0.01965 -0.00284 0.47713 -0.06872 -0.13387 28 4XY 0.04794 0.20469 0.00031 -0.67938 0.44941 29 4XZ -0.22110 0.00701 0.01838 -0.01070 -0.01969 30 4YZ 0.80354 -0.05049 0.00974 0.04084 -0.03357 31 3 O 1S 0.00032 -0.00408 -0.02619 -0.00060 -0.01103 32 2S -0.03590 -0.71474 -0.48168 -0.22086 0.66206 33 2PX -0.00347 -0.06024 0.04259 0.00207 -0.02439 34 2PY -0.01346 -0.09134 0.01178 0.08327 -0.14210 35 2PZ 0.04142 -0.00033 0.00114 0.00154 0.00680 36 3S 0.07773 1.78310 1.55239 0.86107 -1.92412 37 3PX 0.02429 0.55841 0.01411 0.15565 -0.45977 38 3PY 0.03463 0.86101 0.98751 0.40256 -0.95487 39 3PZ 0.09660 -0.01887 -0.00144 0.00119 -0.02386 40 4XX 0.01466 0.02656 -0.38077 -0.24271 0.01288 41 4YY 0.00208 0.41916 0.71101 0.44366 -0.72587 42 4ZZ -0.01629 -0.36382 -0.34590 -0.06690 0.26182 43 4XY 0.03929 0.55408 0.14675 -0.00402 -0.40557 44 4XZ 0.31185 -0.02290 0.00240 0.01265 -0.01352 45 4YZ 0.33288 -0.03156 0.00296 0.01073 -0.02184 46 4 O 1S -0.00022 0.00185 -0.02435 0.01833 0.01278 47 2S 0.02191 0.53162 -0.83242 0.32338 -0.16148 48 2PX 0.00401 0.06898 0.02444 -0.09747 -0.00228 49 2PY -0.00937 -0.08110 -0.00291 0.20754 -0.07017 50 2PZ -0.01991 0.00189 0.00035 0.00339 0.00527 51 3S -0.06120 -1.30243 2.54524 -1.41716 0.69399 52 3PX -0.02201 -0.54556 0.38857 -0.37154 0.25204 53 3PY 0.01191 0.52105 -1.38317 0.73969 -0.17540 54 3PZ -0.27901 0.01627 -0.00955 -0.01368 -0.01421 55 4XX -0.01848 -0.15675 -0.31858 0.13828 -0.05955 56 4YY 0.01155 -0.15128 0.88209 -0.61119 0.19505 57 4ZZ 0.01069 0.26843 -0.47503 0.28528 0.07004 58 4XY 0.01058 0.45300 -0.47222 0.49298 -0.07477 59 4XZ -0.26705 0.02053 -0.00664 -0.01357 0.00711 60 4YZ 0.55629 -0.03150 0.00998 0.01692 0.00078 61 5 F 1S -0.00077 -0.00527 -0.00253 -0.00131 -0.02171 62 2S -0.22875 0.20425 0.25884 0.11229 0.52958 63 2PX 0.00092 -0.01732 -0.00376 -0.01041 -0.09843 64 2PY -0.03424 0.07870 0.01466 -0.00300 0.03405 65 2PZ 0.02296 -0.03295 -0.06750 -0.02970 -0.06657 66 3S 0.55003 -0.34186 -0.54213 -0.31675 -1.03222 67 3PX -0.00525 0.08436 0.00943 -0.00746 0.38953 68 3PY 0.20370 -0.32711 -0.09657 0.02345 -0.24138 69 3PZ -0.16108 0.17705 0.27865 0.11274 0.45240 70 4XX -0.22383 0.01827 0.06831 0.03024 -0.09398 71 4YY 0.11729 -0.11717 0.07975 0.12540 -0.02713 72 4ZZ 0.08256 0.04449 -0.14217 -0.13614 -0.09700 73 4XY -0.02165 0.20607 -0.02745 -0.04624 0.13416 74 4XZ -0.12880 -0.15018 -0.01493 0.01865 -0.29584 75 4YZ -0.19647 0.33249 0.11634 -0.15776 0.15962 76 6 F 1S 0.00276 0.01311 -0.01770 -0.02072 -0.01029 77 2S -0.04036 0.13855 0.32327 0.78288 0.55403 78 2PX 0.00617 0.00045 -0.03796 -0.07778 -0.04364 79 2PY 0.00925 0.00473 -0.08624 -0.12909 -0.07611 80 2PZ -0.05401 0.00291 0.00480 0.00981 0.01422 81 3S 0.05888 -0.48978 -0.56287 -1.46712 -1.24582 82 3PX -0.02540 -0.01448 0.08113 0.51871 0.30870 83 3PY -0.01281 0.06719 0.31482 0.90307 0.64703 84 3PZ 0.27476 -0.02958 -0.01772 -0.07331 -0.07645 85 4XX 0.01979 0.16678 -0.02767 -0.03577 0.07256 86 4YY -0.04863 -0.01254 -0.18223 -0.52298 -0.31051 87 4ZZ 0.04748 -0.00448 0.08846 0.29528 0.08699 88 4XY 0.01330 0.11502 -0.04331 -0.57487 -0.33029 89 4XZ -0.19596 0.00422 -0.00283 0.04536 0.04843 90 4YZ -0.34096 0.03802 0.01761 0.06810 0.08515 91 7 F 1S -0.00177 -0.00627 -0.00493 0.00041 -0.02672 92 2S 0.24732 0.20328 0.26344 0.09345 0.72946 93 2PX -0.01152 -0.02173 -0.01742 -0.00317 -0.10480 94 2PY 0.04869 0.07559 0.03264 0.00034 0.06091 95 2PZ 0.02025 0.02901 0.05556 0.02842 0.07758 96 3S -0.54633 -0.31244 -0.54066 -0.30161 -1.39985 97 3PX 0.04287 0.10321 0.03105 -0.03711 0.52072 98 3PY -0.26596 -0.32887 -0.14781 0.00341 -0.49281 99 3PZ -0.12209 -0.13718 -0.21335 -0.10577 -0.61321 100 4XX 0.20665 -0.01773 0.03602 0.06263 -0.07054 101 4YY -0.22390 -0.17889 0.01960 0.14605 -0.07357 102 4ZZ 0.01759 0.13315 -0.06072 -0.17375 -0.17374 103 4XY 0.04951 0.24392 -0.02320 -0.07204 0.28468 104 4XZ -0.07941 0.15388 0.00242 -0.03014 0.38921 105 4YZ -0.20689 -0.25895 -0.13143 0.08010 -0.32363 96 97 98 99 100 V V V V V Eigenvalues -- 3.40799 3.50255 3.53060 4.26391 4.55679 1 1 C 1S 0.01457 -0.01444 -0.01167 0.03035 -0.29043 2 2S -0.07368 0.02695 -0.03100 0.29924 1.96200 3 2PX -0.10476 0.21633 -0.16475 -0.05708 -0.26405 4 2PY -0.03201 -0.60949 -0.49241 -0.09698 0.04742 5 2PZ -1.05855 -0.05117 0.08279 0.03803 -0.00360 6 3S -0.45565 0.93604 -0.53313 -1.35399 -0.51530 7 3PX 0.07094 -0.26813 0.16542 0.57333 -0.32484 8 3PY -0.03563 -0.74546 -0.62895 -0.33118 0.05574 9 3PZ -0.70219 -0.04448 0.08936 0.13880 -0.00211 10 4XX 0.16535 -0.37487 0.32743 -0.05402 -1.09408 11 4YY 0.13195 -0.06869 -0.56431 -0.11109 -1.38094 12 4ZZ -0.30311 0.51466 0.20229 0.09189 -1.44689 13 4XY -0.02722 -0.76243 -0.42656 -0.09483 0.02672 14 4XZ -0.55432 -0.03082 0.03738 0.02157 0.00710 15 4YZ 0.91630 0.16560 0.03874 -0.00296 -0.00975 16 2 C 1S -0.00301 0.01487 -0.03461 0.02251 -0.34979 17 2S -0.03915 -0.29715 0.70573 -0.72051 1.90283 18 2PX 0.01327 0.14285 -0.33264 -0.02460 0.21959 19 2PY 0.06024 0.35010 0.06627 0.01415 0.03394 20 2PZ 0.00895 0.00046 -0.00010 -0.00026 -0.00283 21 3S 0.02539 -0.67793 1.09977 -1.59769 -0.36653 22 3PX 0.12827 -0.40152 0.50165 1.74618 0.65780 23 3PY 0.15447 0.22217 0.10190 -0.14145 0.67282 24 3PZ 0.12492 0.01331 -0.01435 -0.04042 -0.00239 25 4XX -0.10624 0.53871 -0.85737 0.18849 -1.15760 26 4YY 0.05587 -0.56756 0.99444 0.59772 -1.75503 27 4ZZ 0.01982 0.15607 -0.42751 0.25257 -1.17036 28 4XY -0.03056 -0.66753 -0.26902 -0.05636 0.02100 29 4XZ -0.04546 -0.00046 -0.00398 0.00518 0.00421 30 4YZ -0.11613 -0.02155 -0.00819 -0.00271 -0.00066 31 3 O 1S 0.00392 -0.02561 0.01752 -0.30787 -0.14503 32 2S -0.11498 0.15766 0.04907 -0.09687 -0.14415 33 2PX -0.01278 0.13076 -0.07776 -0.04196 0.08249 34 2PY -0.00920 0.28065 -0.19945 -0.20224 0.11346 35 2PZ 0.00274 0.00011 0.00167 -0.00244 -0.00125 36 3S 0.25416 0.40114 -0.54468 3.25209 2.16127 37 3PX 0.04057 0.10503 -0.53170 -0.14443 0.21766 38 3PY 0.11842 0.31651 -0.20859 0.79018 0.77514 39 3PZ -0.05941 -0.01644 0.00053 0.00880 -0.00350 40 4XX -0.00301 -0.21907 -0.28519 -1.17211 -0.45403 41 4YY 0.08192 0.40105 0.02047 -0.87094 -0.12879 42 4ZZ -0.02433 -0.11633 0.17282 -1.03198 -0.54638 43 4XY -0.00388 0.31427 -0.65003 -0.09054 0.22296 44 4XZ -0.01185 -0.01301 -0.00067 0.00067 -0.00034 45 4YZ -0.08919 -0.01984 0.00099 0.00335 -0.00314 46 4 O 1S -0.00046 0.00253 0.03348 -0.38037 0.00212 47 2S -0.01577 -0.02794 -0.10205 -0.16148 0.06243 48 2PX -0.01058 -0.00920 -0.15556 -0.07758 0.13965 49 2PY 0.02089 0.03029 0.28271 0.24972 -0.17559 50 2PZ -0.00620 0.00150 0.00249 0.00039 -0.00008 51 3S -0.03002 -0.06550 -0.58605 4.11687 0.03575 52 3PX -0.04250 0.29429 -0.38893 0.04930 -0.09923 53 3PY -0.01345 0.16147 0.28403 -0.93217 -0.35564 54 3PZ 0.02473 0.00208 0.00705 0.00537 -0.00258 55 4XX -0.02326 0.39110 -0.10693 -1.37877 0.01131 56 4YY 0.01718 -0.39185 -0.11514 -1.12084 0.28337 57 4ZZ -0.01520 -0.00195 0.19821 -1.28642 -0.02332 58 4XY 0.04755 -0.29408 0.60787 0.04376 -0.16608 59 4XZ 0.08031 0.00501 0.00711 0.00074 -0.00141 60 4YZ -0.02604 -0.00943 -0.01076 -0.00496 0.00183 61 5 F 1S 0.03403 -0.02174 -0.03362 0.12799 -0.03642 62 2S -0.78641 0.29441 0.20080 0.29410 -0.25233 63 2PX 0.03420 -0.01921 -0.01349 0.00080 -0.03401 64 2PY -0.03055 -0.01111 0.00329 0.00229 -0.00023 65 2PZ 0.08941 -0.02274 -0.02572 -0.05047 -0.00384 66 3S 1.41845 -0.54259 -0.19348 -1.39216 0.82635 67 3PX -0.45314 0.20333 0.10236 -0.00800 -0.05965 68 3PY 0.44466 -0.04389 -0.02990 -0.01550 0.18424 69 3PZ -0.96580 0.43130 0.24868 0.16011 -0.40670 70 4XX -0.09106 0.01980 -0.09481 0.52847 -0.18332 71 4YY -0.11323 -0.02624 -0.06256 0.51049 -0.13315 72 4ZZ 0.73058 -0.31753 -0.23814 0.45559 0.08694 73 4XY -0.19503 0.07820 0.03889 -0.02702 -0.04981 74 4XZ 0.50335 -0.19662 -0.01922 -0.03637 0.13082 75 4YZ -0.44002 0.12317 0.13641 0.07718 -0.17318 76 6 F 1S -0.00103 0.01585 0.05283 -0.12818 0.03202 77 2S -0.04400 -0.32549 -0.40846 -0.41855 -0.00256 78 2PX 0.01042 -0.04799 0.01933 0.00493 -0.06116 79 2PY 0.00579 0.02473 -0.00858 0.05590 -0.03661 80 2PZ 0.01772 -0.00191 -0.00017 -0.00312 0.00233 81 3S 0.11816 0.64888 0.61412 1.78913 -0.09818 82 3PX -0.04339 -0.06771 -0.34522 -0.15712 0.03005 83 3PY -0.03785 -0.52063 -0.55974 -0.31382 -0.30116 84 3PZ 0.00948 0.06241 0.05656 0.01932 0.03092 85 4XX 0.00682 -0.17391 0.13269 -0.57280 0.09642 86 4YY 0.01474 0.56985 0.56129 -0.38111 0.36931 87 4ZZ -0.03347 -0.09179 0.04534 -0.49339 0.10510 88 4XY 0.05384 0.08836 0.35431 0.09687 0.11599 89 4XZ 0.07072 -0.00063 -0.04449 0.00004 -0.00970 90 4YZ 0.18103 -0.06887 -0.06909 -0.02690 -0.03138 91 7 F 1S -0.02244 -0.03356 -0.02088 0.04414 -0.04870 92 2S 0.52416 0.44313 0.16127 0.07544 -0.28708 93 2PX 0.00314 -0.02039 -0.00389 0.00035 -0.03330 94 2PY 0.02867 0.00092 0.01098 -0.00881 -0.00477 95 2PZ 0.05684 0.02882 0.02172 0.01879 0.00083 96 3S -0.92958 -0.79569 -0.20002 -0.38905 0.97869 97 3PX 0.27125 0.29950 0.06006 -0.03459 -0.07847 98 3PY -0.45537 -0.26904 -0.05816 0.03786 0.28124 99 3PZ -0.60415 -0.56789 -0.19444 -0.04619 0.37284 100 4XX 0.09544 0.01487 -0.03518 0.16387 -0.23095 101 4YY -0.02461 -0.13050 -0.08914 0.15408 -0.11156 102 4ZZ -0.44646 -0.38502 -0.12288 0.20345 -0.02926 103 4XY 0.18367 0.16990 0.03098 -0.04033 -0.08921 104 4XZ 0.30595 0.26100 -0.02532 0.02310 -0.12391 105 4YZ -0.46266 -0.30031 -0.14371 -0.05050 0.21211 101 102 103 104 105 V V V V V Eigenvalues -- 4.64998 4.74655 4.95496 5.12859 5.88746 1 1 C 1S 0.01773 -0.01659 0.31193 -0.22545 0.14388 2 2S -0.12405 0.11353 -1.67529 0.94450 0.88453 3 2PX 0.02247 0.03617 0.12674 0.02248 -0.44747 4 2PY 0.08382 0.06115 -0.18940 -0.37164 -0.02224 5 2PZ 0.38062 -0.07942 0.01623 0.07635 0.00096 6 3S 0.16542 1.35859 -1.29202 1.41735 -8.82006 7 3PX 0.12163 0.67865 0.83860 -0.40671 -1.23956 8 3PY 0.35500 -0.55588 -1.62593 -2.74010 -0.90846 9 3PZ 1.82958 -0.40327 0.07865 0.39985 0.01330 10 4XX 0.07293 -0.09697 1.36059 -0.92746 0.06722 11 4YY 0.07969 0.01741 1.27774 -1.07979 -0.10964 12 4ZZ 0.09427 -0.15405 1.43841 -0.69302 -0.11517 13 4XY 0.07565 0.11921 -0.08212 -0.25253 0.04156 14 4XZ 0.17113 -0.03425 0.00195 0.03316 0.00830 15 4YZ -0.24147 0.02038 0.02115 0.02315 -0.00656 16 2 C 1S 0.01239 0.13187 -0.29916 0.12784 0.01458 17 2S -0.03743 -0.76950 1.48585 -0.47103 -0.50305 18 2PX -0.02201 -0.02251 0.03777 -0.16072 0.15025 19 2PY 0.02996 0.17806 0.06033 0.00507 0.11741 20 2PZ -0.03145 0.00857 -0.00437 -0.00592 0.00345 21 3S 0.29943 -0.49226 1.31322 1.33851 1.61474 22 3PX -0.09317 -0.24893 0.91850 -0.81242 1.12923 23 3PY 0.58467 4.27351 1.93438 1.23797 3.14705 24 3PZ -0.38018 0.08578 -0.00684 -0.06276 -0.04728 25 4XX 0.02837 0.52275 -1.30012 0.53077 0.34190 26 4YY 0.05429 0.63377 -1.37752 0.61891 0.32891 27 4ZZ 0.02854 0.48470 -0.98160 0.29362 0.08521 28 4XY 0.00636 -0.00119 0.02668 0.00553 -0.01106 29 4XZ -0.06699 0.01639 -0.00354 -0.02104 0.00439 30 4YZ -0.05503 0.01240 0.00351 -0.00128 0.00387 31 3 O 1S -0.04788 -0.42774 -0.13682 0.12243 -0.19398 32 2S -0.08237 -0.70179 -0.27283 0.29096 -0.58157 33 2PX -0.02353 -0.17102 0.05591 0.06403 -0.07364 34 2PY -0.03057 -0.25263 0.05813 -0.01284 -0.13254 35 2PZ -0.05390 0.01241 0.00483 0.00480 -0.00761 36 3S 0.71618 6.57366 2.50694 -1.57433 3.81051 37 3PX 0.15948 1.03782 0.22121 -0.37879 0.48273 38 3PY 0.10864 1.25564 0.79133 -0.58144 0.76322 39 3PZ 0.12622 -0.03837 -0.01658 -0.00548 0.02416 40 4XX -0.12684 -1.33872 -0.44041 0.26937 -0.52561 41 4YY -0.16088 -1.33761 -0.12569 0.20964 -0.61108 42 4ZZ -0.17473 -1.46833 -0.51914 0.56566 -0.68475 43 4XY 0.02296 0.18938 0.15967 -0.15536 0.04321 44 4XZ -0.01167 0.00097 -0.00804 -0.01623 0.01160 45 4YZ 0.01289 -0.00450 -0.00316 0.00369 0.00762 46 4 O 1S 0.09724 0.36335 0.11592 0.19082 0.15720 47 2S 0.14304 0.61419 0.18640 0.36834 0.44820 48 2PX 0.03103 0.07134 0.11638 0.01712 0.05856 49 2PY -0.03985 -0.10506 -0.17201 -0.01887 0.00906 50 2PZ 0.02426 -0.00449 -0.00546 -0.00384 -0.01232 51 3S -1.38672 -5.86959 -1.92621 -3.23143 -3.50730 52 3PX -0.23025 -0.97371 -0.33855 -0.35270 -0.86224 53 3PY 0.30031 1.21598 0.09926 0.93792 0.66458 54 3PZ 0.01970 0.00506 0.01029 0.01992 0.04529 55 4XX 0.29448 1.09398 0.41750 0.63629 0.43273 56 4YY 0.27634 0.98043 0.59616 0.38200 0.43968 57 4ZZ 0.34726 1.27057 0.29376 0.68532 0.49489 58 4XY 0.06160 0.24795 -0.04244 0.17843 0.19324 59 4XZ -0.04567 0.01018 0.00185 -0.00284 0.01450 60 4YZ -0.04300 0.00591 0.00330 -0.00530 -0.00884 61 5 F 1S 0.47266 -0.00237 0.16095 0.33630 -0.47172 62 2S 1.57857 -0.05736 0.68447 1.26969 -2.11123 63 2PX -0.07820 0.07952 -0.01608 -0.08809 0.06532 64 2PY 0.12047 -0.01101 -0.01288 0.00672 -0.11263 65 2PZ -0.18756 -0.00535 -0.08183 -0.18282 0.19996 66 3S -6.42156 -0.07505 -2.46621 -5.03629 8.07305 67 3PX 0.37205 -0.29970 0.16380 0.37178 -0.40063 68 3PY -0.54701 0.04360 -0.04508 0.10864 0.76263 69 3PZ 0.77902 0.08683 0.67578 0.71732 -1.38334 70 4XX 1.98827 0.03903 0.67163 1.37672 -1.84625 71 4YY 1.93155 -0.02209 0.70576 1.36186 -1.92704 72 4ZZ 1.62703 -0.05003 0.36542 1.31359 -1.69985 73 4XY 0.15421 0.00646 0.02552 -0.06319 -0.04069 74 4XZ -0.13030 0.09957 -0.18024 -0.10310 0.11983 75 4YZ 0.14071 -0.05361 0.19797 -0.00640 -0.20552 76 6 F 1S 0.08720 0.21767 -0.24796 -0.48085 -0.55258 77 2S 0.31240 0.75295 -0.83645 -1.92540 -2.44828 78 2PX -0.01109 -0.03835 0.06185 0.12231 0.05714 79 2PY -0.03295 -0.10001 0.11784 0.20212 0.25975 80 2PZ 0.04936 -0.00928 -0.01734 -0.01928 -0.03204 81 3S -1.24206 -2.97936 3.58189 7.27506 9.55778 82 3PX 0.09183 0.19368 -0.21771 -0.66332 -0.45676 83 3PY 0.18414 0.49179 -0.22293 -1.19949 -1.75297 84 3PZ -0.29052 0.03571 0.04223 0.10148 0.19191 85 4XX 0.35534 0.85564 -1.06646 -1.99201 -2.22235 86 4YY 0.25750 0.73291 -1.10618 -1.49101 -1.91321 87 4ZZ 0.38683 0.95017 -0.89771 -2.06367 -2.29086 88 4XY -0.03420 -0.07308 -0.02615 0.32087 0.14932 89 4XZ 0.12683 -0.02326 -0.00379 -0.02563 -0.01724 90 4YZ -0.06581 0.03033 0.01981 -0.07169 -0.04927 91 7 F 1S -0.49532 0.18236 0.17313 0.25917 -0.47445 92 2S -1.66337 0.58073 0.73639 0.98280 -2.12218 93 2PX 0.11027 0.04512 -0.01506 -0.06150 0.07606 94 2PY -0.14852 0.03763 0.00529 0.02007 -0.15603 95 2PZ -0.17341 0.08058 0.08647 0.14701 -0.16822 96 3S 6.70424 -2.65617 -2.68501 -3.95642 8.09223 97 3PX -0.49772 -0.14174 0.18304 0.28287 -0.45515 98 3PY 0.63346 -0.21828 -0.20717 0.06618 1.03415 99 3PZ 0.67471 -0.36884 -0.67447 -0.60391 1.19066 100 4XX -2.06368 0.82124 0.71923 1.06170 -1.84683 101 4YY -1.95787 0.72143 0.66428 1.04250 -1.86501 102 4ZZ -1.80736 0.60172 0.49682 1.02867 -1.79214 103 4XY -0.15693 0.02517 0.06468 -0.06980 -0.08413 104 4XZ -0.14682 -0.03785 0.18438 0.09014 -0.10892 105 4YZ 0.19665 -0.02275 -0.26190 0.02595 0.24555 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05285 2 2S -0.10739 0.36097 3 2PX 0.04777 -0.10562 0.44939 4 2PY -0.00202 0.00446 -0.00552 0.23778 5 2PZ 0.00089 -0.00203 0.00267 0.00008 0.23607 6 3S -0.08182 0.15687 -0.26017 0.00611 -0.00317 7 3PX 0.03548 -0.07071 0.10687 -0.00286 0.00123 8 3PY -0.00059 0.00299 -0.01157 0.00831 -0.00004 9 3PZ 0.00091 -0.00256 0.00463 0.00000 0.02142 10 4XX -0.00479 0.00878 -0.03197 0.00158 -0.00085 11 4YY 0.00147 -0.00489 0.01607 0.01729 -0.00566 12 4ZZ 0.00083 -0.00313 0.01206 -0.01938 0.00667 13 4XY 0.00012 0.00010 0.00207 0.02267 0.00021 14 4XZ -0.00005 0.00001 -0.00095 0.00019 0.02045 15 4YZ -0.00003 0.00006 0.00012 -0.00653 -0.02246 16 2 C 1S 0.01248 -0.03262 0.06147 -0.00115 0.00071 17 2S -0.02839 0.07010 -0.13788 0.00223 -0.00153 18 2PX -0.07366 0.16951 -0.30530 0.00622 -0.00359 19 2PY -0.00184 0.00168 -0.00557 0.01218 -0.00006 20 2PZ 0.00008 -0.00068 0.00070 -0.00004 0.01953 21 3S -0.02364 0.07592 -0.15280 0.01143 -0.00463 22 3PX -0.00330 0.01674 -0.03200 0.00118 -0.00062 23 3PY -0.00358 0.01007 0.00277 0.02006 0.00051 24 3PZ 0.00025 -0.00072 0.00015 0.00008 0.01116 25 4XX -0.01463 0.03323 -0.04027 0.00113 -0.00064 26 4YY 0.00619 -0.01659 0.02894 -0.00042 0.00025 27 4ZZ 0.00034 -0.00209 0.00278 -0.00051 0.00022 28 4XY -0.00026 0.00114 -0.00159 0.00502 -0.00003 29 4XZ -0.00002 0.00006 -0.00001 -0.00001 0.00445 30 4YZ 0.00000 -0.00001 0.00002 0.00006 0.00016 31 3 O 1S -0.00367 0.00982 -0.01463 -0.00174 -0.00031 32 2S 0.00663 -0.02003 0.02784 0.00519 -0.00007 33 2PX 0.02843 -0.07347 0.11253 -0.01366 0.00223 34 2PY 0.01054 -0.01418 0.03556 -0.00249 0.00026 35 2PZ -0.00034 0.00040 -0.00148 -0.00092 0.00257 36 3S 0.01627 -0.03985 0.07959 0.01201 0.00341 37 3PX 0.02952 -0.07400 0.11957 -0.01182 0.00297 38 3PY 0.00918 -0.01335 0.03562 -0.00106 0.00094 39 3PZ -0.00039 0.00068 -0.00122 -0.00111 -0.00199 40 4XX -0.00092 0.00150 -0.00398 -0.00087 -0.00033 41 4YY 0.00078 -0.00153 0.00203 -0.00022 -0.00019 42 4ZZ -0.00116 0.00131 -0.00302 0.00124 -0.00037 43 4XY 0.00077 -0.00159 0.00101 -0.00107 0.00015 44 4XZ -0.00004 0.00008 -0.00006 -0.00002 0.00071 45 4YZ -0.00003 0.00003 -0.00006 -0.00005 0.00041 46 4 O 1S -0.00362 0.01018 -0.01420 0.00304 -0.00027 47 2S 0.00572 -0.01766 0.02929 -0.00456 0.00012 48 2PX 0.02992 -0.07324 0.11879 0.00217 0.00231 49 2PY -0.00771 0.01421 -0.02815 -0.00181 -0.00015 50 2PZ -0.00036 0.00021 -0.00138 0.00101 0.00878 51 3S 0.02048 -0.05345 0.06878 -0.02653 0.00231 52 3PX 0.03151 -0.07676 0.12122 -0.00319 0.00272 53 3PY -0.00737 0.01450 -0.02547 0.00248 -0.00062 54 3PZ -0.00044 0.00058 -0.00114 0.00105 0.00431 55 4XX -0.00081 0.00171 -0.00261 0.00214 -0.00024 56 4YY 0.00051 -0.00072 0.00301 0.00125 -0.00010 57 4ZZ -0.00144 0.00261 -0.00220 0.00059 -0.00028 58 4XY -0.00094 0.00210 -0.00136 -0.00030 -0.00013 59 4XZ -0.00004 0.00008 -0.00007 0.00002 0.00062 60 4YZ 0.00003 -0.00003 0.00006 -0.00003 -0.00063 61 5 F 1S 0.00348 -0.00067 -0.01269 0.00787 -0.01615 62 2S -0.00622 -0.00200 0.02098 -0.01965 0.04382 63 2PX 0.01614 -0.03904 -0.04786 0.05492 -0.11705 64 2PY -0.02524 0.06067 0.05960 -0.00764 0.12385 65 2PZ 0.05795 -0.13631 -0.11761 0.12416 -0.21887 66 3S 0.00630 -0.03216 0.06059 -0.00248 -0.00757 67 3PX 0.00620 -0.01475 -0.05642 0.03790 -0.07882 68 3PY -0.01848 0.04103 0.04670 -0.00729 0.08230 69 3PZ 0.04180 -0.09145 -0.09263 0.08429 -0.14888 70 4XX -0.00021 0.00038 -0.00791 -0.00132 0.00426 71 4YY 0.00015 -0.00076 -0.00106 0.00163 0.00509 72 4ZZ -0.00703 0.01206 0.00803 -0.00944 0.01429 73 4XY 0.00203 -0.00411 0.00075 -0.00007 -0.00503 74 4XZ -0.00397 0.00792 -0.00009 -0.00499 0.00846 75 4YZ 0.00486 -0.00873 -0.00645 0.00095 -0.00915 76 6 F 1S 0.00386 -0.00066 -0.01405 -0.01817 0.00163 77 2S -0.00778 0.00136 0.01672 0.04675 -0.00458 78 2PX 0.02264 -0.04974 -0.05496 -0.14488 0.01347 79 2PY 0.06230 -0.14932 -0.14700 -0.25790 0.02945 80 2PZ -0.00640 0.01478 0.01278 0.02980 0.04934 81 3S 0.00686 -0.03917 0.07803 -0.00059 0.00166 82 3PX 0.01025 -0.01989 -0.06494 -0.09674 0.00870 83 3PY 0.04516 -0.09982 -0.11391 -0.17489 0.01922 84 3PZ -0.00475 0.01021 0.00962 0.01999 0.02893 85 4XX -0.00071 0.00191 -0.01006 0.00475 -0.00061 86 4YY -0.00887 0.01633 0.00800 0.01769 -0.00249 87 4ZZ 0.00156 -0.00236 -0.00747 0.00024 0.00055 88 4XY -0.00512 0.00995 0.00097 0.01172 -0.00139 89 4XZ 0.00045 -0.00087 -0.00023 -0.00136 -0.00241 90 4YZ 0.00120 -0.00215 -0.00165 -0.00239 -0.00402 91 7 F 1S 0.00356 -0.00070 -0.01311 0.01109 0.01408 92 2S -0.00674 -0.00083 0.02008 -0.02811 -0.03876 93 2PX 0.01821 -0.04300 -0.05125 0.08173 0.10761 94 2PY -0.03627 0.08688 0.08700 -0.06447 -0.15339 95 2PZ -0.05163 0.12140 0.10627 -0.15413 -0.15616 96 3S 0.00695 -0.03476 0.06498 -0.00221 0.00881 97 3PX 0.00753 -0.01695 -0.05982 0.05583 0.07158 98 3PY -0.02631 0.05820 0.06810 -0.04570 -0.10147 99 3PZ -0.03722 0.08139 0.08301 -0.10427 -0.10671 100 4XX -0.00045 0.00098 -0.00841 -0.00230 -0.00430 101 4YY -0.00192 0.00316 0.00087 -0.00083 -0.00852 102 4ZZ -0.00510 0.00883 0.00465 -0.01030 -0.00851 103 4XY 0.00297 -0.00596 0.00048 0.00239 0.00657 104 4XZ 0.00363 -0.00715 -0.00064 0.00649 0.00629 105 4YZ -0.00603 0.01081 0.00832 -0.00536 -0.00923 6 7 8 9 10 6 3S 0.23527 7 3PX -0.09091 0.05752 8 3PY 0.00379 -0.00210 0.02344 9 3PZ -0.00321 0.00155 0.00057 0.01862 10 4XX 0.01997 -0.00072 0.00043 -0.00020 0.00505 11 4YY -0.00896 0.00060 -0.00507 0.00099 -0.00199 12 4ZZ -0.00891 0.00117 0.00465 -0.00079 -0.00197 13 4XY -0.00256 0.00078 -0.00034 0.00002 -0.00004 14 4XZ 0.00086 -0.00022 0.00004 0.00076 0.00002 15 4YZ 0.00006 -0.00003 0.00181 0.00335 0.00002 16 2 C 1S 0.00622 -0.00666 -0.00264 0.00051 -0.01088 17 2S 0.00990 0.00699 0.00551 -0.00134 0.02137 18 2PX 0.21622 -0.06887 0.00092 -0.00168 0.02534 19 2PY 0.01556 -0.00498 0.02211 0.00012 0.00002 20 2PZ 0.00038 -0.00036 0.00014 0.00937 -0.00006 21 3S 0.06486 -0.00741 0.01361 -0.00316 0.02085 22 3PX -0.01271 0.02197 -0.00014 0.00060 0.00841 23 3PY 0.00316 -0.00091 -0.00210 -0.00044 0.00016 24 3PZ -0.00012 -0.00029 -0.00001 0.00346 -0.00011 25 4XX 0.04011 -0.01702 0.00135 -0.00079 0.00262 26 4YY -0.03095 0.01364 -0.00142 0.00068 -0.00137 27 4ZZ 0.00282 -0.00146 -0.00014 0.00003 -0.00077 28 4XY 0.00011 -0.00004 0.00263 -0.00003 0.00020 29 4XZ -0.00021 0.00008 -0.00007 -0.00002 -0.00001 30 4YZ 0.00006 -0.00002 0.00136 0.00303 0.00000 31 3 O 1S 0.00684 -0.00276 0.00224 -0.00040 0.00024 32 2S -0.00978 0.00435 -0.00252 0.00054 -0.00040 33 2PX -0.17804 0.08655 -0.05601 0.00507 -0.00327 34 2PY -0.08123 0.02668 0.01153 -0.00144 0.00215 35 2PZ 0.00280 -0.00124 -0.00971 -0.01612 0.00012 36 3S -0.02900 0.01229 -0.00840 0.00237 -0.00628 37 3PX -0.15483 0.07040 -0.04482 0.00451 -0.00660 38 3PY -0.06224 0.02192 0.00924 -0.00059 0.00047 39 3PZ 0.00228 -0.00092 -0.00872 -0.01577 0.00014 40 4XX 0.00205 -0.00039 -0.00136 0.00003 0.00032 41 4YY -0.00549 0.00192 0.00153 -0.00021 0.00036 42 4ZZ 0.00368 -0.00143 0.00102 -0.00014 0.00019 43 4XY -0.00632 0.00318 -0.00238 0.00016 0.00030 44 4XZ 0.00011 -0.00001 -0.00030 -0.00038 0.00002 45 4YZ 0.00018 -0.00008 -0.00049 -0.00059 0.00000 46 4 O 1S 0.00501 -0.00250 0.00036 -0.00048 0.00024 47 2S -0.00721 0.00344 0.00004 0.00062 -0.00068 48 2PX -0.19675 0.09554 0.03206 0.00540 -0.00279 49 2PY 0.04081 -0.00943 0.00138 0.00143 -0.00093 50 2PZ 0.00366 -0.00152 0.01000 0.03070 0.00010 51 3S -0.03027 0.01470 -0.01065 0.00296 -0.00516 52 3PX -0.16894 0.07773 0.02153 0.00482 -0.00584 53 3PY 0.03157 -0.00933 0.00607 0.00051 -0.00014 54 3PZ 0.00311 -0.00117 0.00894 0.02579 0.00013 55 4XX 0.00030 0.00008 0.00148 0.00003 0.00019 56 4YY -0.00370 0.00084 0.00024 -0.00022 0.00010 57 4ZZ 0.00308 -0.00140 0.00015 -0.00018 0.00010 58 4XY 0.00641 -0.00343 -0.00153 -0.00018 -0.00035 59 4XZ 0.00016 -0.00003 0.00032 0.00112 0.00002 60 4YZ -0.00022 0.00009 -0.00049 -0.00170 0.00000 61 5 F 1S 0.02240 -0.00512 -0.00233 0.00412 0.00328 62 2S -0.04157 0.01121 0.00482 -0.00704 -0.00595 63 2PX 0.06751 0.04794 0.00020 -0.02915 0.02774 64 2PY -0.02142 0.01711 0.07723 0.03001 -0.00268 65 2PZ -0.00462 -0.01160 0.03254 0.02006 0.00310 66 3S -0.07984 0.01597 0.00900 -0.02121 -0.01218 67 3PX 0.06628 0.02687 -0.00015 -0.01838 0.02149 68 3PY -0.01951 0.01223 0.05420 0.01908 -0.00277 69 3PZ 0.00663 -0.00860 0.02082 0.01754 0.00409 70 4XX 0.00265 -0.00150 0.00009 0.00105 0.00030 71 4YY -0.00052 0.00107 0.00191 0.00179 0.00022 72 4ZZ -0.00039 0.00104 -0.00165 -0.00053 -0.00032 73 4XY -0.00076 0.00149 -0.00135 -0.00088 0.00033 74 4XZ 0.00058 -0.00273 -0.00038 0.00046 -0.00079 75 4YZ 0.00100 -0.00056 -0.00203 -0.00043 0.00040 76 6 F 1S 0.01898 -0.00360 0.00532 -0.00036 0.00280 77 2S -0.03010 0.00535 -0.00867 0.00076 -0.00445 78 2PX 0.02302 0.06702 -0.00061 0.00311 0.02892 79 2PY 0.02424 -0.02949 0.02198 0.00669 -0.00086 80 2PZ 0.00406 -0.00003 0.01018 0.08870 0.00040 81 3S -0.08065 0.01746 -0.02509 0.00198 -0.01211 82 3PX 0.03627 0.03954 0.00329 0.00174 0.02253 83 3PY 0.02669 -0.02086 0.01992 0.00427 0.00138 84 3PZ 0.00240 -0.00021 0.00664 0.06153 0.00013 85 4XX 0.00523 -0.00313 0.00101 -0.00011 0.00034 86 4YY 0.00033 0.00066 -0.00083 -0.00040 0.00004 87 4ZZ 0.00263 -0.00075 0.00147 0.00046 0.00058 88 4XY 0.00219 -0.00371 -0.00043 -0.00032 -0.00087 89 4XZ -0.00013 0.00032 -0.00020 -0.00165 0.00009 90 4YZ -0.00003 -0.00002 -0.00015 -0.00317 0.00006 91 7 F 1S 0.02172 -0.00477 -0.00348 -0.00364 0.00310 92 2S -0.03872 0.00971 0.00607 0.00580 -0.00541 93 2PX 0.05728 0.05172 -0.00035 0.02584 0.02823 94 2PY -0.02544 0.02278 0.06550 -0.03602 -0.00250 95 2PZ 0.00978 0.00846 -0.04191 0.03575 -0.00087 96 3S -0.08163 0.01677 0.01542 0.02027 -0.01217 97 3PX 0.05957 0.02934 -0.00157 0.01548 0.02193 98 3PY -0.02463 0.01645 0.04717 -0.02275 -0.00303 99 3PZ -0.00151 0.00618 -0.02668 0.02783 -0.00226 100 4XX 0.00336 -0.00194 -0.00031 -0.00122 0.00031 101 4YY -0.00048 0.00107 0.00181 -0.00239 0.00016 102 4ZZ 0.00070 0.00049 -0.00239 0.00096 -0.00001 103 4XY -0.00107 0.00210 -0.00129 0.00119 0.00049 104 4XZ -0.00054 0.00241 0.00051 0.00009 0.00072 105 4YZ -0.00106 0.00064 0.00114 0.00004 -0.00043 11 12 13 14 15 11 4YY 0.00436 12 4ZZ -0.00273 0.00435 13 4XY 0.00158 -0.00166 0.00378 14 4XZ -0.00043 0.00046 0.00003 0.00340 15 4YZ 0.00009 -0.00011 -0.00059 -0.00168 0.00495 16 2 C 1S 0.00254 0.00207 0.00010 -0.00009 -0.00001 17 2S -0.00696 -0.00649 -0.00060 0.00033 0.00002 18 2PX -0.01321 -0.01166 -0.00071 0.00047 0.00000 19 2PY -0.00117 0.00086 -0.00757 -0.00001 0.00031 20 2PZ 0.00012 -0.00015 0.00002 -0.00614 0.00032 21 3S -0.01049 -0.00482 0.00182 -0.00050 0.00011 22 3PX -0.00405 -0.00286 0.00081 -0.00014 0.00001 23 3PY 0.00424 -0.00429 -0.00081 0.00002 -0.00167 24 3PZ -0.00024 0.00025 0.00004 -0.00421 -0.00097 25 4XX -0.00141 -0.00097 -0.00024 0.00008 0.00002 26 4YY 0.00104 0.00041 0.00018 -0.00004 0.00000 27 4ZZ 0.00012 0.00023 -0.00004 0.00000 0.00000 28 4XY 0.00033 -0.00046 0.00043 0.00001 -0.00014 29 4XZ -0.00017 0.00018 0.00000 0.00047 -0.00064 30 4YZ -0.00001 0.00001 0.00000 0.00008 0.00023 31 3 O 1S -0.00079 -0.00032 -0.00017 0.00002 0.00007 32 2S 0.00104 0.00106 0.00038 -0.00015 0.00001 33 2PX 0.00370 -0.00219 0.00774 -0.00028 -0.00044 34 2PY 0.00200 0.00090 0.00392 -0.00001 -0.00021 35 2PZ 0.00043 -0.00066 0.00002 -0.00710 0.00089 36 3S 0.00652 -0.00080 -0.00258 0.00022 -0.00112 37 3PX 0.00495 -0.00065 0.00533 -0.00014 -0.00043 38 3PY 0.00225 0.00025 0.00171 0.00008 -0.00035 39 3PZ 0.00040 -0.00060 -0.00004 -0.00522 0.00074 40 4XX -0.00033 -0.00006 0.00024 -0.00003 0.00009 41 4YY -0.00014 0.00028 0.00024 -0.00004 0.00005 42 4ZZ -0.00025 0.00006 0.00004 -0.00004 0.00003 43 4XY 0.00003 -0.00023 0.00039 0.00000 -0.00003 44 4XZ -0.00002 0.00000 -0.00002 -0.00028 -0.00012 45 4YZ 0.00004 -0.00005 0.00000 -0.00048 0.00009 46 4 O 1S -0.00047 -0.00065 0.00007 0.00002 -0.00005 47 2S 0.00107 0.00133 0.00040 -0.00015 0.00001 48 2PX 0.00143 0.00080 -0.00586 -0.00027 0.00038 49 2PY -0.00068 -0.00233 0.00376 0.00006 -0.00024 50 2PZ 0.00035 -0.00055 -0.00003 -0.00678 0.00249 51 3S 0.00109 0.00381 0.00145 0.00023 0.00092 52 3PX 0.00278 0.00175 -0.00443 -0.00012 0.00035 53 3PY -0.00039 -0.00170 0.00197 -0.00005 -0.00028 54 3PZ 0.00036 -0.00054 0.00000 -0.00454 0.00255 55 4XX 0.00005 -0.00030 -0.00013 -0.00003 -0.00005 56 4YY 0.00014 0.00016 -0.00001 -0.00004 -0.00004 57 4ZZ -0.00012 0.00001 0.00023 -0.00004 -0.00001 58 4XY 0.00011 0.00009 0.00038 0.00000 -0.00002 59 4XZ 0.00000 -0.00002 0.00001 -0.00022 0.00012 60 4YZ -0.00003 0.00004 0.00000 0.00046 -0.00018 61 5 F 1S 0.00223 -0.00466 0.00189 -0.00414 0.00470 62 2S -0.00531 0.01121 -0.00491 0.01063 -0.01150 63 2PX 0.00051 -0.02068 -0.00592 0.01260 0.01501 64 2PY -0.02439 0.02636 -0.00016 0.01547 0.00840 65 2PZ 0.00528 -0.00967 0.01595 -0.02636 0.02965 66 3S -0.00168 0.01243 -0.00249 0.00582 -0.00894 67 3PX -0.00019 -0.01566 -0.00458 0.00952 0.01098 68 3PY -0.01706 0.01916 -0.00006 0.01073 0.00605 69 3PZ 0.00319 -0.00780 0.01103 -0.01833 0.02123 70 4XX -0.00060 0.00032 -0.00006 0.00008 -0.00071 71 4YY -0.00065 0.00052 0.00002 0.00093 -0.00001 72 4ZZ -0.00060 0.00103 -0.00137 0.00199 -0.00202 73 4XY 0.00041 -0.00063 -0.00006 -0.00013 0.00036 74 4XZ -0.00042 0.00100 -0.00014 0.00016 -0.00110 75 4YZ 0.00081 -0.00116 0.00008 -0.00111 0.00052 76 6 F 1S -0.00622 0.00419 -0.00524 0.00050 0.00116 77 2S 0.01450 -0.00996 0.01293 -0.00119 -0.00265 78 2PX -0.02950 0.00780 0.00805 -0.00070 0.00401 79 2PY -0.02232 0.02322 -0.03671 0.00417 0.00812 80 2PZ 0.00732 -0.00746 0.00432 0.00893 0.02942 81 3S 0.01681 -0.00611 0.00881 -0.00100 -0.00283 82 3PX -0.02224 0.00510 0.00612 -0.00048 0.00297 83 3PY -0.01696 0.01598 -0.02574 0.00295 0.00593 84 3PZ 0.00540 -0.00538 0.00303 0.00616 0.02133 85 4XX 0.00055 -0.00082 0.00005 0.00002 -0.00012 86 4YY 0.00180 -0.00176 0.00283 -0.00036 -0.00051 87 4ZZ -0.00027 -0.00012 0.00029 0.00010 0.00020 88 4XY 0.00161 -0.00100 0.00058 -0.00007 -0.00032 89 4XZ -0.00020 0.00013 -0.00008 -0.00017 -0.00024 90 4YZ -0.00039 0.00033 -0.00035 -0.00061 -0.00080 91 7 F 1S 0.00035 -0.00264 0.00284 0.00385 -0.00587 92 2S -0.00069 0.00612 -0.00735 -0.00980 0.01419 93 2PX -0.00587 -0.01497 -0.00723 -0.00947 -0.01962 94 2PY -0.02386 0.02556 -0.00786 -0.02028 0.00954 95 2PZ 0.01016 -0.00789 -0.02091 -0.01932 0.02826 96 3S 0.00176 0.00897 -0.00391 -0.00576 0.01164 97 3PX -0.00486 -0.01155 -0.00565 -0.00715 -0.01433 98 3PY -0.01664 0.01886 -0.00540 -0.01413 0.00673 99 3PZ 0.00778 -0.00486 -0.01452 -0.01352 0.02038 100 4XX -0.00028 0.00000 -0.00010 -0.00007 0.00087 101 4YY -0.00076 0.00067 -0.00036 -0.00133 0.00062 102 4ZZ 0.00034 -0.00017 -0.00162 -0.00129 0.00174 103 4XY 0.00024 -0.00058 0.00004 0.00023 -0.00085 104 4XZ -0.00008 -0.00045 0.00025 0.00017 -0.00120 105 4YZ -0.00034 0.00072 -0.00067 -0.00119 0.00125 16 17 18 19 20 16 2 C 1S 2.05872 17 2S -0.10665 0.33801 18 2PX 0.00557 -0.00630 0.35932 19 2PY 0.00027 -0.00024 -0.00256 0.41083 20 2PZ -0.00004 0.00027 -0.00074 0.00000 0.21805 21 3S -0.09595 0.18344 0.07329 -0.00271 -0.00294 22 3PX -0.03782 0.06286 0.05844 -0.00056 -0.00005 23 3PY 0.00257 -0.00315 0.00726 -0.01750 -0.00019 24 3PZ 0.00023 -0.00054 -0.00051 -0.00003 0.12242 25 4XX -0.00164 -0.00120 0.03259 0.00172 -0.00028 26 4YY -0.00809 0.01330 -0.02241 -0.00234 0.00005 27 4ZZ 0.00461 -0.01867 0.00459 0.00028 0.00019 28 4XY 0.00026 -0.00094 0.00223 -0.02792 -0.00001 29 4XZ -0.00003 0.00003 0.00006 -0.00002 -0.00805 30 4YZ 0.00000 0.00001 -0.00001 0.00042 0.00006 31 3 O 1S 0.01070 -0.01207 0.01990 0.03765 -0.00021 32 2S -0.02402 0.02908 -0.04359 -0.07812 0.00032 33 2PX -0.03731 0.07453 -0.00347 -0.13987 0.00174 34 2PY -0.08886 0.19664 -0.16130 -0.28865 0.00201 35 2PZ 0.00075 -0.00136 0.00148 0.00203 0.22255 36 3S 0.01119 -0.05663 -0.02658 -0.02015 0.00069 37 3PX -0.01495 0.02848 -0.02359 -0.08841 0.00162 38 3PY -0.05533 0.11640 -0.10408 -0.18335 0.00146 39 3PZ 0.00049 -0.00079 0.00132 0.00138 0.15595 40 4XX 0.00035 -0.00079 0.00672 -0.00152 0.00005 41 4YY -0.00918 0.01863 -0.01514 -0.01653 0.00015 42 4ZZ 0.00130 -0.00156 0.00193 0.00569 -0.00023 43 4XY -0.00455 0.00901 -0.00013 -0.01580 0.00017 44 4XZ 0.00000 0.00001 0.00009 0.00009 0.00722 45 4YZ 0.00009 -0.00014 0.00013 0.00021 0.01607 46 4 O 1S 0.01105 -0.01271 0.02200 -0.03690 -0.00023 47 2S -0.02359 0.02887 -0.04790 0.07692 0.00033 48 2PX -0.04370 0.08605 -0.01936 0.15773 0.00194 49 2PY 0.08631 -0.19364 0.17778 -0.27034 -0.00198 50 2PZ 0.00077 -0.00137 0.00158 -0.00207 0.22482 51 3S 0.00514 -0.04859 -0.03075 0.01869 0.00094 52 3PX -0.01999 0.03630 -0.03295 0.09887 0.00179 53 3PY 0.05511 -0.11672 0.11318 -0.17037 -0.00149 54 3PZ 0.00052 -0.00079 0.00143 -0.00141 0.15860 55 4XX 0.00041 -0.00067 0.00599 0.00351 0.00005 56 4YY -0.00818 0.01704 -0.01619 0.01423 0.00014 57 4ZZ 0.00167 -0.00195 0.00232 -0.00527 -0.00025 58 4XY 0.00527 -0.01034 0.00217 -0.01675 -0.00020 59 4XZ 0.00001 0.00000 0.00011 -0.00011 0.00839 60 4YZ -0.00009 0.00015 -0.00016 0.00021 -0.01589 61 5 F 1S -0.00185 0.00617 0.00935 -0.00093 0.00315 62 2S 0.00275 -0.01179 -0.01477 0.00284 -0.00743 63 2PX -0.01514 0.04495 0.07403 -0.00482 0.00673 64 2PY 0.00255 -0.00864 -0.01423 -0.00366 -0.00029 65 2PZ -0.00626 0.01050 0.02375 -0.00344 -0.00161 66 3S 0.00877 -0.02120 -0.06068 0.00247 -0.01569 67 3PX -0.01373 0.03743 0.06965 -0.00176 0.00763 68 3PY 0.00220 -0.00710 -0.01524 -0.00600 -0.00280 69 3PZ -0.00520 0.00920 0.02820 -0.00380 0.00102 70 4XX -0.00082 0.00100 0.00527 -0.00039 0.00063 71 4YY -0.00085 0.00019 0.00128 0.00025 -0.00057 72 4ZZ -0.00024 -0.00060 -0.00058 0.00081 -0.00027 73 4XY 0.00001 0.00010 -0.00052 -0.00021 -0.00005 74 4XZ 0.00023 -0.00059 0.00082 -0.00035 0.00014 75 4YZ -0.00047 0.00092 0.00120 0.00061 -0.00011 76 6 F 1S -0.00206 0.00595 0.00909 0.00293 -0.00035 77 2S 0.00125 -0.00582 -0.01404 -0.00285 0.00092 78 2PX -0.01688 0.03843 0.07625 0.01371 -0.00122 79 2PY -0.00491 0.01375 0.02311 0.00512 -0.00051 80 2PZ 0.00044 -0.00015 -0.00115 -0.00088 -0.00704 81 3S 0.01353 -0.03242 -0.05922 -0.02335 0.00144 82 3PX -0.01570 0.03499 0.07205 0.01208 -0.00108 83 3PY -0.00473 0.01269 0.02726 0.00607 -0.00086 84 3PZ 0.00042 -0.00031 -0.00159 -0.00150 -0.00705 85 4XX -0.00147 0.00324 0.00501 0.00240 -0.00005 86 4YY -0.00098 0.00155 -0.00094 0.00160 0.00012 87 4ZZ -0.00201 0.00355 0.00183 0.00100 0.00008 88 4XY 0.00028 -0.00053 0.00035 0.00031 -0.00004 89 4XZ -0.00005 0.00009 0.00000 0.00003 -0.00057 90 4YZ -0.00011 0.00015 0.00030 0.00001 0.00035 91 7 F 1S -0.00191 0.00612 0.00931 -0.00140 -0.00286 92 2S 0.00236 -0.01031 -0.01444 0.00338 0.00671 93 2PX -0.01564 0.04348 0.07474 -0.00698 -0.00705 94 2PY 0.00349 -0.01133 -0.01873 -0.00174 0.00092 95 2PZ 0.00516 -0.00750 -0.01848 0.00431 -0.00241 96 3S 0.00988 -0.02386 -0.06117 0.00606 0.01400 97 3PX -0.01438 0.03707 0.07046 -0.00349 -0.00751 98 3PY 0.00307 -0.00953 -0.02066 -0.00412 0.00373 99 3PZ 0.00435 -0.00692 -0.02274 0.00541 -0.00058 100 4XX -0.00098 0.00155 0.00530 -0.00078 -0.00064 101 4YY -0.00092 0.00049 0.00085 -0.00003 0.00052 102 4ZZ -0.00070 0.00052 -0.00001 0.00077 0.00025 103 4XY -0.00006 0.00021 -0.00058 0.00008 0.00009 104 4XZ -0.00027 0.00062 -0.00050 0.00029 -0.00003 105 4YZ 0.00058 -0.00108 -0.00156 -0.00049 -0.00017 21 22 23 24 25 21 3S 0.14661 22 3PX 0.04261 0.04994 23 3PY -0.00478 0.00029 0.02175 24 3PZ -0.00123 -0.00015 0.00005 0.06966 25 4XX 0.01192 -0.00530 0.00007 -0.00013 0.00784 26 4YY -0.00493 0.00847 0.00066 -0.00009 -0.00651 27 4ZZ -0.00786 -0.00333 0.00008 0.00015 0.00080 28 4XY 0.00202 -0.00012 0.00850 0.00001 0.00010 29 4XZ 0.00018 0.00010 0.00007 -0.00435 -0.00002 30 4YZ 0.00000 0.00002 -0.00097 -0.00046 0.00000 31 3 O 1S 0.01625 0.00023 -0.01037 0.00008 0.00492 32 2S -0.03454 -0.00148 0.02081 -0.00018 -0.01018 33 2PX -0.01739 0.10198 -0.04859 0.00035 -0.03834 34 2PY 0.10854 -0.00464 0.03250 0.00109 -0.00767 35 2PZ -0.00318 -0.00076 0.00685 0.12802 0.00023 36 3S -0.10228 0.00032 0.03877 -0.00016 -0.01683 37 3PX -0.03800 0.07124 -0.03734 0.00041 -0.03245 38 3PY 0.06371 -0.00069 0.02839 0.00077 -0.00670 39 3PZ -0.00220 -0.00053 0.00599 0.09023 0.00022 40 4XX -0.00006 0.00206 -0.00247 0.00001 0.00014 41 4YY 0.00990 -0.00088 0.00111 0.00009 -0.00051 42 4ZZ 0.00048 -0.00105 -0.00065 -0.00010 0.00070 43 4XY 0.00310 0.00466 -0.00111 0.00007 -0.00136 44 4XZ -0.00003 0.00001 0.00022 0.00422 0.00001 45 4YZ -0.00029 -0.00003 0.00033 0.00915 0.00001 46 4 O 1S 0.01611 -0.00027 0.00878 0.00008 0.00414 47 2S -0.03609 -0.00052 -0.01916 -0.00015 -0.00868 48 2PX 0.01193 0.10624 0.05242 0.00050 -0.04194 49 2PY -0.08610 0.01857 0.04891 -0.00096 0.00192 50 2PZ -0.00313 -0.00054 -0.00718 0.12256 0.00018 51 3S -0.09178 0.00408 -0.02875 -0.00029 -0.01527 52 3PX -0.01428 0.07478 0.04112 0.00047 -0.03516 53 3PY -0.05023 0.01008 0.03807 -0.00064 0.00215 54 3PZ -0.00217 -0.00034 -0.00634 0.08548 0.00018 55 4XX 0.00021 0.00235 0.00285 0.00003 -0.00019 56 4YY 0.00754 -0.00187 -0.00280 0.00010 -0.00023 57 4ZZ 0.00018 -0.00093 0.00027 -0.00009 0.00064 58 4XY -0.00438 -0.00457 -0.00083 -0.00007 0.00143 59 4XZ -0.00006 0.00001 -0.00026 0.00457 0.00001 60 4YZ 0.00028 0.00002 0.00034 -0.00871 0.00000 61 5 F 1S -0.00486 -0.00314 -0.00050 0.00051 0.00042 62 2S 0.01204 0.00680 0.00069 -0.00199 -0.00057 63 2PX 0.05728 0.03568 0.02024 -0.01076 0.00556 64 2PY 0.01620 0.00948 -0.03012 -0.00284 -0.00078 65 2PZ 0.03915 0.00580 -0.01599 0.00227 -0.00196 66 3S -0.00632 -0.00098 0.00099 -0.00535 -0.00677 67 3PX 0.04754 0.02528 0.01453 -0.00652 0.00700 68 3PY 0.00925 0.00565 -0.02203 -0.00331 -0.00112 69 3PZ 0.03185 0.00612 -0.01178 0.00254 0.00000 70 4XX 0.00316 0.00089 -0.00057 0.00072 0.00065 71 4YY 0.00229 0.00111 -0.00071 -0.00052 0.00012 72 4ZZ -0.00090 0.00034 0.00118 -0.00034 0.00041 73 4XY -0.00039 0.00052 0.00031 -0.00027 -0.00034 74 4XZ -0.00096 -0.00084 -0.00059 0.00052 0.00042 75 4YZ 0.00034 -0.00014 0.00057 0.00004 -0.00014 76 6 F 1S -0.00078 -0.00131 -0.00073 -0.00017 0.00029 77 2S 0.00934 0.00172 -0.00076 0.00044 0.00082 78 2PX 0.11602 0.05865 -0.05165 0.00049 0.00289 79 2PY -0.01141 -0.01397 -0.01769 -0.00225 -0.00011 80 2PZ -0.00561 -0.00091 -0.01071 -0.02308 0.00042 81 3S -0.03301 -0.00286 -0.00226 0.00095 -0.00878 82 3PX 0.09363 0.04163 -0.03697 0.00023 0.00564 83 3PY -0.00059 -0.00747 -0.01144 -0.00193 0.00139 84 3PZ -0.00460 -0.00096 -0.00783 -0.01767 0.00024 85 4XX 0.00305 -0.00028 0.00123 -0.00009 0.00103 86 4YY 0.00392 0.00053 0.00065 0.00016 0.00089 87 4ZZ 0.00462 0.00012 -0.00117 -0.00009 0.00065 88 4XY -0.00238 -0.00186 0.00232 -0.00004 0.00065 89 4XZ 0.00038 0.00016 -0.00006 -0.00006 -0.00003 90 4YZ 0.00038 0.00008 0.00021 0.00091 -0.00005 91 7 F 1S -0.00398 -0.00274 -0.00025 -0.00071 0.00038 92 2S 0.01150 0.00555 0.00103 0.00231 -0.00017 93 2PX 0.07247 0.03983 0.03068 0.00741 0.00483 94 2PY 0.01774 0.01212 -0.03550 0.00540 -0.00078 95 2PZ -0.03622 -0.00703 0.02598 -0.00175 0.00229 96 3S -0.01129 -0.00095 -0.00010 0.00546 -0.00749 97 3PX 0.05937 0.02822 0.02232 0.00426 0.00664 98 3PY 0.00927 0.00724 -0.02573 0.00546 -0.00149 99 3PZ -0.02935 -0.00676 0.01901 -0.00075 0.00041 100 4XX 0.00300 0.00060 -0.00064 -0.00064 0.00077 101 4YY 0.00295 0.00109 -0.00075 0.00062 0.00030 102 4ZZ 0.00006 0.00008 0.00186 0.00014 0.00051 103 4XY -0.00002 0.00078 0.00086 0.00029 -0.00045 104 4XZ 0.00148 0.00085 0.00073 0.00030 -0.00034 105 4YZ -0.00071 0.00005 -0.00029 -0.00002 0.00018 26 27 28 29 30 26 4YY 0.00671 27 4ZZ -0.00159 0.00123 28 4XY -0.00007 0.00008 0.00619 29 4XZ 0.00002 -0.00001 0.00000 0.00046 30 4YZ 0.00000 0.00000 -0.00001 -0.00023 0.00583 31 3 O 1S -0.01089 0.00340 -0.00813 0.00002 0.00011 32 2S 0.01995 -0.00762 0.01628 -0.00004 -0.00014 33 2PX 0.03785 -0.00611 -0.02865 0.00023 -0.00029 34 2PY 0.00729 -0.01044 0.03425 -0.00008 -0.00049 35 2PZ -0.00042 0.00031 -0.00019 -0.00693 -0.04705 36 3S 0.02594 -0.00432 0.01842 0.00002 -0.00076 37 3PX 0.03044 -0.00347 -0.02365 0.00017 -0.00031 38 3PY 0.00568 -0.00609 0.02515 -0.00004 -0.00048 39 3PZ -0.00031 0.00021 -0.00020 -0.00465 -0.04103 40 4XX 0.00002 0.00007 -0.00130 -0.00001 0.00002 41 4YY 0.00064 -0.00106 0.00188 -0.00001 0.00000 42 4ZZ -0.00067 0.00014 -0.00038 0.00000 0.00005 43 4XY 0.00155 -0.00055 -0.00019 0.00001 -0.00003 44 4XZ -0.00001 0.00001 -0.00001 -0.00020 -0.00125 45 4YZ -0.00002 0.00002 -0.00002 -0.00054 -0.00236 46 4 O 1S -0.00996 0.00343 0.00913 0.00003 -0.00012 47 2S 0.01819 -0.00763 -0.01803 -0.00005 0.00016 48 2PX 0.04016 -0.00662 0.02141 0.00019 0.00035 49 2PY -0.00084 0.00984 0.03647 0.00014 -0.00047 50 2PZ -0.00037 0.00031 0.00025 -0.01040 0.04647 51 3S 0.02352 -0.00459 -0.02148 -0.00010 0.00074 52 3PX 0.03208 -0.00376 0.01755 0.00013 0.00035 53 3PY -0.00073 0.00574 0.02701 0.00010 -0.00044 54 3PZ -0.00028 0.00021 0.00025 -0.00775 0.04067 55 4XX 0.00034 0.00004 0.00127 0.00000 -0.00001 56 4YY 0.00032 -0.00097 -0.00190 -0.00001 0.00000 57 4ZZ -0.00056 0.00014 0.00053 0.00001 -0.00005 58 4XY -0.00152 0.00061 0.00024 0.00000 -0.00004 59 4XZ -0.00001 0.00001 0.00001 -0.00037 0.00136 60 4YZ 0.00002 -0.00002 -0.00003 0.00070 -0.00229 61 5 F 1S -0.00075 0.00012 -0.00003 -0.00026 0.00014 62 2S 0.00113 -0.00013 0.00004 0.00045 0.00133 63 2PX -0.00278 -0.00110 0.00162 -0.00671 0.00039 64 2PY 0.00176 0.00022 -0.00146 0.00157 0.00021 65 2PZ -0.00243 -0.00039 0.00179 -0.00394 0.00021 66 3S 0.00520 -0.00029 0.00115 -0.00006 -0.00378 67 3PX -0.00418 -0.00079 0.00099 -0.00487 0.00114 68 3PY 0.00163 0.00013 -0.00120 0.00109 -0.00018 69 3PZ -0.00268 -0.00020 0.00078 -0.00275 0.00051 70 4XX -0.00052 0.00001 -0.00004 0.00011 0.00056 71 4YY -0.00007 -0.00001 -0.00007 0.00002 0.00078 72 4ZZ 0.00006 0.00000 -0.00009 0.00021 0.00082 73 4XY 0.00023 -0.00001 -0.00008 -0.00016 -0.00007 74 4XZ -0.00020 0.00002 -0.00009 0.00029 -0.00010 75 4YZ -0.00011 -0.00001 0.00003 -0.00015 0.00004 76 6 F 1S -0.00084 0.00008 0.00027 0.00002 0.00005 77 2S 0.00034 -0.00023 -0.00063 -0.00007 0.00032 78 2PX -0.00469 -0.00008 -0.00224 0.00068 0.00014 79 2PY -0.00389 0.00058 -0.00472 0.00037 0.00014 80 2PZ 0.00026 -0.00009 0.00044 -0.00012 0.00050 81 3S 0.00727 0.00037 -0.00286 0.00014 -0.00119 82 3PX -0.00597 -0.00016 -0.00115 0.00046 0.00032 83 3PY -0.00376 0.00040 -0.00243 0.00023 0.00024 84 3PZ 0.00023 -0.00007 0.00022 -0.00017 0.00014 85 4XX -0.00071 -0.00010 0.00020 -0.00003 0.00016 86 4YY -0.00028 -0.00014 0.00013 -0.00005 0.00020 87 4ZZ -0.00060 -0.00011 -0.00008 -0.00001 0.00020 88 4XY -0.00023 -0.00002 0.00010 -0.00004 -0.00002 89 4XZ 0.00000 0.00000 -0.00003 -0.00002 -0.00013 90 4YZ -0.00002 0.00000 -0.00002 -0.00004 0.00006 91 7 F 1S -0.00078 0.00010 -0.00008 0.00022 -0.00019 92 2S 0.00093 -0.00014 0.00014 -0.00038 -0.00159 93 2PX -0.00319 -0.00086 0.00206 0.00590 -0.00056 94 2PY 0.00235 0.00017 -0.00228 -0.00196 0.00009 95 2PZ 0.00215 0.00010 -0.00217 -0.00297 0.00022 96 3S 0.00581 -0.00010 0.00166 0.00008 0.00480 97 3PX -0.00459 -0.00066 0.00121 0.00426 -0.00143 98 3PY 0.00230 0.00011 -0.00150 -0.00133 0.00043 99 3PZ 0.00235 0.00002 -0.00095 -0.00208 0.00061 100 4XX -0.00058 -0.00002 -0.00008 -0.00010 -0.00069 101 4YY -0.00013 -0.00003 -0.00009 -0.00007 -0.00096 102 4ZZ -0.00009 -0.00004 -0.00009 -0.00011 -0.00098 103 4XY 0.00027 -0.00001 -0.00007 0.00020 0.00000 104 4XZ 0.00011 -0.00001 0.00013 0.00022 -0.00008 105 4YZ 0.00014 0.00001 -0.00005 -0.00014 0.00004 31 32 33 34 35 31 3 O 1S 2.08162 32 2S -0.18117 0.48543 33 2PX 0.01458 -0.03849 0.73755 34 2PY 0.03866 -0.08059 -0.07941 0.57378 35 2PZ -0.00030 -0.00007 -0.00154 0.00147 0.61072 36 3S -0.25275 0.56390 -0.05673 -0.20930 0.00560 37 3PX 0.00979 -0.02916 0.56839 -0.08747 -0.00010 38 3PY 0.03083 -0.06994 -0.06976 0.38569 0.00240 39 3PZ -0.00028 0.00001 -0.00062 0.00114 0.49356 40 4XX -0.00741 -0.00066 0.01737 -0.01073 -0.00010 41 4YY -0.00662 -0.00180 -0.00705 0.03955 -0.00013 42 4ZZ -0.00731 -0.00137 -0.00652 -0.00521 -0.00050 43 4XY 0.00006 -0.00026 0.02964 0.00992 0.00008 44 4XZ -0.00002 0.00003 -0.00003 0.00001 0.01742 45 4YZ -0.00001 -0.00003 0.00000 -0.00007 0.03571 46 4 O 1S -0.00110 0.00113 -0.01377 0.01307 0.00014 47 2S 0.00101 0.00020 0.01918 -0.02345 0.00017 48 2PX -0.01294 0.01809 0.00896 0.04284 -0.00100 49 2PY -0.01393 0.02387 -0.04849 0.09685 0.00034 50 2PZ 0.00015 0.00027 -0.00098 -0.00031 -0.14510 51 3S 0.00205 -0.00183 0.13149 -0.06931 -0.00417 52 3PX -0.01110 0.01612 0.02024 0.03730 -0.00146 53 3PY -0.00946 0.01594 -0.07959 0.08965 0.00125 54 3PZ 0.00010 0.00032 -0.00145 -0.00044 -0.16564 55 4XX -0.00031 0.00066 -0.00887 0.00048 0.00018 56 4YY -0.00010 0.00047 -0.00079 0.00293 0.00017 57 4ZZ -0.00065 0.00117 -0.00382 0.00278 0.00009 58 4XY -0.00054 0.00080 0.00095 0.00262 -0.00002 59 4XZ -0.00001 0.00003 -0.00001 0.00003 -0.00240 60 4YZ 0.00001 -0.00004 -0.00002 -0.00002 0.00216 61 5 F 1S 0.00033 0.00006 0.00018 -0.00175 0.00191 62 2S -0.00003 -0.00090 -0.00232 0.00139 -0.01790 63 2PX 0.00008 0.00001 0.00206 -0.00811 0.03284 64 2PY -0.00134 0.00912 0.01934 -0.00296 -0.00137 65 2PZ 0.00101 0.00247 0.00463 -0.00320 0.00793 66 3S -0.00248 0.00343 0.00500 0.01991 0.01760 67 3PX 0.00132 -0.00233 -0.00961 -0.00972 0.01946 68 3PY -0.00084 0.00611 0.01922 0.00073 -0.00063 69 3PZ 0.00081 0.00168 0.00503 -0.00832 0.00455 70 4XX 0.00038 -0.00061 -0.00115 -0.00141 -0.00449 71 4YY 0.00024 -0.00015 0.00062 -0.00098 -0.00675 72 4ZZ 0.00040 -0.00101 -0.00175 0.00034 -0.00751 73 4XY -0.00024 0.00041 0.00247 -0.00061 0.00105 74 4XZ 0.00009 -0.00029 -0.00076 -0.00025 -0.00020 75 4YZ 0.00004 -0.00019 -0.00085 -0.00032 -0.00020 76 6 F 1S 0.00037 -0.00029 -0.00709 -0.00062 -0.00052 77 2S 0.00024 -0.00043 0.00229 0.00339 -0.00190 78 2PX 0.00474 -0.00489 -0.04094 -0.01076 -0.00096 79 2PY 0.00195 -0.00442 -0.02141 -0.00805 -0.00164 80 2PZ 0.00004 0.00074 0.00199 0.00049 -0.00358 81 3S -0.00354 0.00378 0.07407 0.00099 0.00923 82 3PX 0.00412 -0.00417 -0.04830 -0.00839 -0.00228 83 3PY 0.00155 -0.00291 -0.02924 -0.00523 -0.00244 84 3PZ 0.00003 0.00048 0.00295 0.00057 -0.00225 85 4XX 0.00047 -0.00082 -0.00714 0.00022 -0.00121 86 4YY 0.00038 -0.00036 -0.00343 0.00118 -0.00144 87 4ZZ 0.00043 -0.00042 -0.00492 0.00155 -0.00140 88 4XY -0.00001 -0.00015 -0.00016 -0.00095 0.00015 89 4XZ 0.00002 -0.00004 -0.00006 0.00002 0.00055 90 4YZ 0.00000 -0.00001 -0.00023 0.00002 -0.00033 91 7 F 1S 0.00027 0.00028 0.00111 -0.00194 -0.00129 92 2S 0.00033 -0.00177 -0.00588 0.00347 0.01951 93 2PX -0.00073 0.00253 0.00923 -0.01048 -0.03052 94 2PY -0.00131 0.01081 0.01873 -0.00444 0.00487 95 2PZ -0.00067 -0.00437 -0.00943 0.00324 0.00234 96 3S -0.00283 0.00374 0.00344 0.01766 -0.02769 97 3PX 0.00091 -0.00083 -0.00469 -0.01103 -0.01578 98 3PY -0.00086 0.00735 0.01727 0.00146 0.00293 99 3PZ -0.00052 -0.00311 -0.01040 0.00764 -0.00114 100 4XX 0.00039 -0.00065 -0.00121 -0.00088 0.00561 101 4YY 0.00033 -0.00022 0.00001 -0.00006 0.00841 102 4ZZ 0.00052 -0.00127 -0.00294 0.00119 0.00847 103 4XY -0.00032 0.00055 0.00300 -0.00098 -0.00078 104 4XZ -0.00007 0.00029 0.00047 0.00027 -0.00032 105 4YZ 0.00001 0.00002 0.00017 0.00066 -0.00010 36 37 38 39 40 36 3S 0.72016 37 3PX -0.02987 0.44350 38 3PY -0.14497 -0.06937 0.26481 39 3PZ 0.00479 0.00038 0.00193 0.40308 40 4XX -0.00109 0.01317 -0.00819 -0.00008 0.00076 41 4YY -0.01229 -0.00745 0.02574 -0.00012 -0.00072 42 4ZZ -0.00126 -0.00496 -0.00361 -0.00041 0.00003 43 4XY -0.00427 0.02176 0.00566 0.00010 0.00058 44 4XZ 0.00019 0.00000 0.00005 0.01393 0.00000 45 4YZ 0.00032 0.00008 0.00003 0.02832 0.00000 46 4 O 1S 0.00120 -0.01180 0.00862 0.00009 -0.00032 47 2S 0.00008 0.01724 -0.01508 0.00020 0.00070 48 2PX 0.12388 0.01682 0.07396 -0.00149 -0.00900 49 2PY 0.08172 -0.04316 0.09301 0.00038 -0.00167 50 2PZ -0.00464 -0.00147 -0.00147 -0.16566 0.00025 51 3S 0.01397 0.10840 -0.04436 -0.00358 0.00430 52 3PX 0.10313 0.02640 0.06095 -0.00178 -0.00694 53 3PY 0.05376 -0.06613 0.08108 0.00112 -0.00279 54 3PZ -0.00403 -0.00180 -0.00139 -0.17201 0.00020 55 4XX 0.00480 -0.00683 0.00208 0.00013 -0.00038 56 4YY -0.00547 -0.00067 -0.00012 0.00014 -0.00012 57 4ZZ 0.00026 -0.00333 0.00168 0.00011 -0.00002 58 4XY -0.00205 0.00043 0.00054 0.00003 0.00033 59 4XZ -0.00017 -0.00004 -0.00003 -0.00355 0.00001 60 4YZ 0.00016 0.00001 0.00003 0.00466 -0.00001 61 5 F 1S -0.00270 -0.00107 -0.00146 0.00102 0.00046 62 2S 0.00365 0.00014 0.00122 -0.01409 -0.00076 63 2PX 0.00402 -0.01039 -0.00269 0.02759 0.00048 64 2PY -0.01964 0.01158 -0.00716 -0.00520 0.00174 65 2PZ -0.02659 -0.00248 -0.01043 0.00621 0.00185 66 3S 0.00985 0.00987 0.01467 0.01833 -0.00158 67 3PX -0.00184 -0.01752 -0.00524 0.01572 0.00051 68 3PY -0.01518 0.01283 -0.00349 -0.00294 0.00130 69 3PZ -0.01956 -0.00147 -0.01199 0.00309 0.00167 70 4XX -0.00162 -0.00140 -0.00129 -0.00401 0.00010 71 4YY -0.00093 0.00021 -0.00089 -0.00587 0.00006 72 4ZZ 0.00092 -0.00106 0.00083 -0.00643 -0.00017 73 4XY 0.00110 0.00196 -0.00032 0.00100 0.00003 74 4XZ -0.00054 -0.00046 -0.00029 -0.00019 0.00003 75 4YZ 0.00024 -0.00068 -0.00018 -0.00005 -0.00002 76 6 F 1S -0.00171 -0.00619 -0.00021 -0.00043 0.00003 77 2S -0.00326 0.00190 0.00063 -0.00176 -0.00002 78 2PX -0.05548 -0.05139 -0.01553 -0.00120 0.00245 79 2PY -0.01233 -0.01538 -0.00562 -0.00094 0.00056 80 2PZ -0.00549 0.00100 -0.00080 0.00036 0.00032 81 3S 0.01500 0.06479 0.00072 0.00801 0.00061 82 3PX -0.04499 -0.05366 -0.01258 -0.00226 0.00178 83 3PY -0.00963 -0.02330 -0.00329 -0.00171 0.00022 84 3PZ -0.00414 0.00196 -0.00054 0.00092 0.00027 85 4XX -0.00118 -0.00600 0.00019 -0.00104 -0.00011 86 4YY -0.00165 -0.00312 0.00036 -0.00130 -0.00007 87 4ZZ -0.00328 -0.00453 0.00043 -0.00124 0.00000 88 4XY 0.00143 0.00028 -0.00053 0.00015 -0.00005 89 4XZ -0.00014 -0.00008 -0.00001 0.00054 0.00001 90 4YZ 0.00003 -0.00020 0.00004 -0.00040 0.00000 91 7 F 1S -0.00277 -0.00059 -0.00159 -0.00042 0.00043 92 2S 0.00282 -0.00232 0.00250 0.01539 -0.00072 93 2PX 0.00746 -0.00593 -0.00419 -0.02452 -0.00001 94 2PY -0.02489 0.00843 -0.00818 0.00715 0.00178 95 2PZ 0.03104 -0.00039 0.01139 0.00239 -0.00173 96 3S 0.01323 0.00976 0.01389 -0.02728 -0.00167 97 3PX -0.00007 -0.01463 -0.00616 -0.01179 0.00017 98 3PY -0.01846 0.00968 -0.00272 0.00408 0.00119 99 3PZ 0.02299 -0.00214 0.01234 -0.00101 -0.00161 100 4XX -0.00184 -0.00145 -0.00102 0.00496 0.00012 101 4YY -0.00168 -0.00043 -0.00034 0.00733 0.00006 102 4ZZ 0.00052 -0.00204 0.00134 0.00733 -0.00017 103 4XY 0.00168 0.00241 -0.00050 -0.00074 0.00001 104 4XZ 0.00036 0.00016 0.00027 -0.00024 -0.00005 105 4YZ -0.00013 0.00019 0.00056 0.00002 -0.00001 41 42 43 44 45 41 4YY 0.00304 42 4ZZ -0.00024 0.00022 43 4XY 0.00061 -0.00041 0.00160 44 4XZ 0.00000 -0.00001 0.00000 0.00052 45 4YZ -0.00002 -0.00003 0.00000 0.00104 0.00216 46 4 O 1S -0.00002 -0.00062 0.00050 -0.00001 -0.00001 47 2S 0.00026 0.00113 -0.00081 0.00002 0.00003 48 2PX -0.00069 -0.00338 -0.00159 -0.00002 0.00003 49 2PY -0.00305 -0.00317 0.00248 -0.00003 -0.00002 50 2PZ 0.00021 0.00015 -0.00001 -0.00251 -0.00223 51 3S -0.00487 0.00014 0.00303 -0.00013 -0.00014 52 3PX -0.00082 -0.00305 -0.00072 -0.00005 0.00000 53 3PY -0.00016 -0.00191 0.00012 0.00001 0.00002 54 3PZ 0.00017 0.00017 -0.00005 -0.00348 -0.00474 55 4XX -0.00020 -0.00001 -0.00038 0.00001 0.00001 56 4YY 0.00094 0.00017 -0.00012 0.00001 0.00001 57 4ZZ 0.00014 0.00002 -0.00003 0.00000 0.00000 58 4XY 0.00006 -0.00001 0.00026 0.00000 -0.00001 59 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00007 60 4YZ -0.00001 0.00000 -0.00001 -0.00003 -0.00025 61 5 F 1S 0.00028 0.00050 0.00014 -0.00005 0.00019 62 2S -0.00065 -0.00076 -0.00037 -0.00027 -0.00111 63 2PX -0.00012 0.00035 0.00101 -0.00099 0.00234 64 2PY 0.00249 0.00181 0.00005 -0.00123 -0.00015 65 2PZ 0.00103 0.00192 0.00032 -0.00029 0.00033 66 3S 0.00084 -0.00092 -0.00030 0.00049 0.00050 67 3PX -0.00034 0.00045 0.00041 -0.00080 0.00154 68 3PY 0.00196 0.00119 0.00030 -0.00091 -0.00014 69 3PZ 0.00028 0.00140 0.00035 -0.00020 0.00023 70 4XX -0.00013 0.00003 0.00000 -0.00006 -0.00023 71 4YY -0.00003 0.00004 0.00001 -0.00021 -0.00035 72 4ZZ -0.00011 -0.00015 -0.00009 -0.00016 -0.00038 73 4XY -0.00007 -0.00005 0.00009 0.00001 0.00006 74 4XZ -0.00007 -0.00003 -0.00003 0.00007 -0.00002 75 4YZ -0.00007 -0.00002 0.00000 0.00002 -0.00001 76 6 F 1S 0.00022 0.00030 -0.00020 -0.00002 -0.00004 77 2S 0.00008 -0.00024 0.00004 -0.00004 -0.00007 78 2PX 0.00100 0.00164 -0.00132 -0.00004 -0.00013 79 2PY 0.00050 -0.00043 0.00036 -0.00004 -0.00008 80 2PZ 0.00019 0.00020 0.00000 -0.00047 0.00010 81 3S -0.00100 -0.00184 0.00260 0.00027 0.00051 82 3PX 0.00087 0.00159 -0.00152 -0.00007 -0.00018 83 3PY 0.00049 0.00000 -0.00025 -0.00007 -0.00013 84 3PZ 0.00015 0.00012 0.00007 -0.00036 0.00005 85 4XX 0.00005 0.00010 -0.00022 -0.00003 -0.00006 86 4YY 0.00013 0.00012 -0.00020 -0.00004 -0.00007 87 4ZZ 0.00027 0.00012 -0.00012 -0.00004 -0.00007 88 4XY -0.00015 0.00000 -0.00004 0.00000 0.00001 89 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 90 4YZ 0.00001 0.00000 0.00000 0.00001 -0.00002 91 7 F 1S 0.00032 0.00053 0.00019 0.00010 -0.00015 92 2S -0.00060 -0.00081 -0.00050 0.00024 0.00116 93 2PX 0.00017 0.00080 0.00146 0.00139 -0.00221 94 2PY 0.00322 0.00264 -0.00008 0.00116 0.00022 95 2PZ -0.00144 -0.00233 -0.00037 -0.00028 0.00008 96 3S 0.00048 -0.00103 -0.00051 -0.00092 -0.00107 97 3PX -0.00009 0.00079 0.00075 0.00115 -0.00133 98 3PY 0.00259 0.00176 0.00014 0.00085 0.00019 99 3PZ -0.00064 -0.00168 -0.00047 -0.00027 -0.00006 100 4XX -0.00011 0.00000 0.00001 0.00008 0.00028 101 4YY 0.00008 0.00008 -0.00001 0.00026 0.00043 102 4ZZ -0.00005 -0.00016 -0.00009 0.00020 0.00043 103 4XY -0.00009 -0.00005 0.00011 0.00002 -0.00005 104 4XZ 0.00008 0.00005 0.00002 0.00006 -0.00003 105 4YZ 0.00008 0.00001 -0.00002 0.00001 -0.00001 46 47 48 49 50 46 4 O 1S 2.08154 47 2S -0.18161 0.48717 48 2PX 0.01697 -0.04117 0.73255 49 2PY -0.03766 0.08014 0.09045 0.58743 50 2PZ -0.00032 -0.00002 -0.00138 -0.00144 0.60242 51 3S -0.25052 0.56247 -0.07690 0.19542 0.00576 52 3PX 0.01224 -0.03233 0.55611 0.09555 0.00015 53 3PY -0.03044 0.06974 0.08337 0.39857 -0.00229 54 3PZ -0.00028 0.00001 -0.00056 -0.00112 0.48785 55 4XX -0.00745 -0.00060 0.01971 0.01104 -0.00007 56 4YY -0.00684 -0.00157 -0.00688 -0.03840 -0.00014 57 4ZZ -0.00755 -0.00103 -0.00558 0.00561 -0.00050 58 4XY -0.00010 0.00022 -0.02881 0.01146 -0.00009 59 4XZ -0.00002 0.00001 -0.00007 -0.00002 0.01948 60 4YZ 0.00001 0.00003 -0.00001 -0.00010 -0.03464 61 5 F 1S 0.00024 -0.00075 -0.00422 0.00079 0.00355 62 2S -0.00081 0.00205 0.00623 -0.00083 0.00433 63 2PX 0.00285 -0.00884 -0.02791 0.00648 0.01935 64 2PY -0.00050 0.00178 0.00090 -0.00223 -0.01256 65 2PZ 0.00169 -0.00233 -0.01554 0.00419 0.00662 66 3S -0.00034 0.00122 0.03440 -0.00804 -0.04204 67 3PX 0.00238 -0.00684 -0.03321 0.00456 0.02325 68 3PY -0.00027 0.00111 -0.00157 -0.00268 -0.01374 69 3PZ 0.00100 -0.00131 -0.02129 0.00447 0.00931 70 4XX 0.00010 -0.00018 -0.00292 0.00129 0.00502 71 4YY -0.00011 0.00024 -0.00114 -0.00019 0.00524 72 4ZZ -0.00020 0.00045 0.00141 0.00008 0.00594 73 4XY -0.00013 0.00015 0.00051 -0.00024 -0.00020 74 4XZ 0.00006 -0.00003 -0.00074 0.00057 -0.00106 75 4YZ -0.00005 0.00002 0.00017 -0.00014 0.00083 76 6 F 1S 0.00004 0.00053 0.00262 0.00217 0.00006 77 2S 0.00103 -0.00287 -0.01336 -0.01104 0.00348 78 2PX -0.00261 0.00654 0.02344 0.01812 -0.00367 79 2PY 0.00114 -0.00830 -0.00724 -0.00643 -0.00163 80 2PZ -0.00014 -0.00170 -0.00264 -0.00062 -0.01727 81 3S -0.00303 0.00310 0.00433 -0.00284 -0.00837 82 3PX -0.00028 0.00199 0.00383 0.01219 -0.00099 83 3PY 0.00063 -0.00516 -0.00281 0.00175 -0.00039 84 3PZ -0.00005 -0.00134 -0.00318 -0.00086 -0.01572 85 4XX 0.00032 -0.00053 -0.00156 -0.00109 0.00129 86 4YY 0.00059 -0.00063 -0.00370 -0.00455 0.00187 87 4ZZ 0.00056 -0.00093 -0.00417 -0.00375 0.00155 88 4XY 0.00047 -0.00088 -0.00359 -0.00155 -0.00002 89 4XZ -0.00001 0.00006 0.00002 -0.00007 -0.00132 90 4YZ -0.00002 0.00010 0.00028 0.00022 0.00147 91 7 F 1S 0.00024 -0.00069 -0.00514 0.00061 -0.00338 92 2S -0.00059 0.00167 0.00543 -0.00169 -0.00744 93 2PX 0.00346 -0.00827 -0.03288 0.00728 -0.01432 94 2PY -0.00117 0.00256 0.00731 -0.00374 0.01226 95 2PZ -0.00123 0.00255 0.01529 -0.00394 0.00330 96 3S -0.00082 0.00162 0.04646 -0.00419 0.04713 97 3PX 0.00283 -0.00631 -0.03855 0.00439 -0.02022 98 3PY -0.00073 0.00159 0.00729 -0.00291 0.01413 99 3PZ -0.00072 0.00151 0.02210 -0.00352 0.00653 100 4XX 0.00015 -0.00028 -0.00411 0.00082 -0.00598 101 4YY -0.00003 0.00020 -0.00197 -0.00067 -0.00657 102 4ZZ -0.00010 0.00035 0.00012 -0.00056 -0.00742 103 4XY -0.00014 0.00021 0.00066 -0.00053 -0.00021 104 4XZ 0.00001 -0.00005 0.00029 -0.00052 -0.00081 105 4YZ 0.00002 0.00006 0.00063 0.00032 0.00050 51 52 53 54 55 51 3S 0.70328 52 3PX -0.04745 0.42760 53 3PY 0.13752 0.07964 0.27586 54 3PZ 0.00497 0.00055 -0.00186 0.39932 55 4XX -0.00147 0.01483 0.00858 -0.00005 0.00087 56 4YY -0.01007 -0.00709 -0.02536 -0.00014 -0.00073 57 4ZZ -0.00041 -0.00412 0.00380 -0.00041 0.00001 58 4XY 0.00501 -0.02067 0.00654 -0.00010 -0.00063 59 4XZ 0.00021 -0.00002 -0.00006 0.01560 0.00000 60 4YZ -0.00033 -0.00009 0.00001 -0.02754 0.00000 61 5 F 1S 0.00041 -0.00311 -0.00005 0.00293 -0.00001 62 2S 0.00015 0.00440 0.00058 0.00443 -0.00001 63 2PX -0.01433 -0.03106 0.00238 0.02120 0.00011 64 2PY 0.01113 -0.00242 -0.00324 -0.01010 -0.00103 65 2PZ -0.00745 -0.01647 0.00419 0.00454 0.00079 66 3S -0.00128 0.02975 -0.00301 -0.03497 0.00026 67 3PX -0.01317 -0.03398 0.00201 0.02301 0.00008 68 3PY 0.00875 -0.00276 -0.00336 -0.01100 -0.00092 69 3PZ -0.00392 -0.02037 0.00323 0.00693 0.00035 70 4XX -0.00034 -0.00270 0.00086 0.00413 0.00000 71 4YY 0.00036 -0.00119 -0.00021 0.00474 -0.00004 72 4ZZ 0.00034 0.00112 0.00013 0.00532 -0.00001 73 4XY 0.00073 0.00054 -0.00039 -0.00007 -0.00004 74 4XZ 0.00005 -0.00049 0.00043 -0.00110 -0.00001 75 4YZ -0.00023 0.00017 -0.00001 0.00070 0.00005 76 6 F 1S -0.00180 0.00044 0.00141 0.00017 0.00017 77 2S -0.00143 -0.00832 -0.00659 0.00277 -0.00039 78 2PX 0.01915 0.00372 0.00700 -0.00283 -0.00190 79 2PY 0.01119 0.00083 -0.00330 -0.00106 -0.00082 80 2PZ 0.00986 0.00025 -0.00280 -0.00565 -0.00047 81 3S 0.02553 0.01421 -0.00616 -0.00787 -0.00143 82 3PX 0.00581 -0.00965 0.00558 -0.00054 -0.00120 83 3PY 0.00620 0.00079 0.00296 0.00006 -0.00015 84 3PZ 0.00725 -0.00066 -0.00242 -0.00662 -0.00040 85 4XX -0.00279 -0.00184 0.00002 0.00114 0.00018 86 4YY -0.00377 -0.00378 -0.00278 0.00161 -0.00004 87 4ZZ -0.00227 -0.00377 -0.00221 0.00139 -0.00010 88 4XY -0.00267 -0.00280 -0.00079 -0.00002 0.00009 89 4XZ -0.00004 -0.00004 -0.00005 -0.00117 -0.00001 90 4YZ -0.00017 0.00015 0.00024 0.00092 0.00002 91 7 F 1S 0.00026 -0.00388 -0.00020 -0.00281 -0.00006 92 2S -0.00129 0.00361 0.00034 -0.00710 0.00007 93 2PX -0.02590 -0.03735 0.00534 -0.01634 0.00054 94 2PY 0.01699 0.00398 -0.00452 0.00978 -0.00109 95 2PZ -0.00177 0.01474 -0.00188 0.00211 -0.00013 96 3S 0.00179 0.03976 -0.00054 0.03967 0.00060 97 3PX -0.02203 -0.04006 0.00371 -0.02011 0.00035 98 3PY 0.01285 0.00534 -0.00346 0.01120 -0.00085 99 3PZ -0.00268 0.01976 -0.00097 0.00503 0.00019 100 4XX -0.00043 -0.00361 0.00050 -0.00499 -0.00004 101 4YY -0.00014 -0.00196 -0.00042 -0.00590 -0.00005 102 4ZZ -0.00080 -0.00008 -0.00007 -0.00657 0.00001 103 4XY 0.00037 0.00055 -0.00054 -0.00033 -0.00002 104 4XZ -0.00049 0.00006 -0.00031 -0.00082 0.00002 105 4YZ 0.00025 0.00052 0.00021 0.00044 -0.00002 56 57 58 59 60 56 4YY 0.00279 57 4ZZ -0.00027 0.00020 58 4XY -0.00071 0.00039 0.00162 59 4XZ -0.00001 -0.00002 0.00000 0.00064 60 4YZ 0.00002 0.00003 0.00000 -0.00115 0.00206 61 5 F 1S -0.00011 0.00002 -0.00006 0.00018 -0.00029 62 2S 0.00005 -0.00010 0.00010 -0.00002 0.00005 63 2PX -0.00172 -0.00111 0.00008 0.00067 -0.00187 64 2PY 0.00020 0.00103 0.00088 -0.00031 0.00068 65 2PZ 0.00050 0.00109 0.00017 0.00007 -0.00020 66 3S 0.00101 -0.00027 -0.00063 -0.00157 0.00247 67 3PX -0.00130 -0.00065 0.00036 0.00080 -0.00187 68 3PY 0.00026 0.00074 0.00079 -0.00041 0.00077 69 3PZ 0.00013 0.00084 0.00044 0.00023 -0.00041 70 4XX -0.00010 0.00006 0.00009 0.00015 -0.00024 71 4YY 0.00000 0.00001 0.00003 0.00016 -0.00024 72 4ZZ -0.00006 -0.00006 -0.00002 0.00018 -0.00029 73 4XY -0.00002 -0.00006 -0.00004 0.00000 0.00000 74 4XZ -0.00002 0.00007 0.00007 -0.00003 0.00007 75 4YZ -0.00001 -0.00005 -0.00008 0.00002 -0.00004 76 6 F 1S 0.00022 0.00043 -0.00039 0.00003 0.00001 77 2S 0.00005 -0.00069 0.00080 0.00005 -0.00020 78 2PX -0.00031 0.00166 -0.00304 0.00026 0.00033 79 2PY -0.00290 -0.00244 -0.00009 -0.00009 0.00003 80 2PZ -0.00059 -0.00077 0.00001 0.00085 0.00066 81 3S -0.00086 -0.00135 0.00112 -0.00032 0.00038 82 3PX -0.00011 0.00147 -0.00190 0.00024 0.00016 83 3PY -0.00242 -0.00158 -0.00018 -0.00003 -0.00001 84 3PZ -0.00040 -0.00055 0.00007 0.00048 0.00067 85 4XX 0.00001 -0.00004 -0.00004 0.00003 -0.00007 86 4YY 0.00050 0.00015 0.00005 0.00006 -0.00009 87 4ZZ 0.00023 -0.00002 0.00002 0.00005 -0.00008 88 4XY 0.00011 0.00002 0.00017 -0.00001 0.00000 89 4XZ 0.00002 0.00002 -0.00001 -0.00007 0.00008 90 4YZ 0.00000 0.00002 -0.00001 -0.00001 -0.00007 91 7 F 1S -0.00007 0.00003 -0.00001 -0.00017 0.00027 92 2S 0.00014 -0.00006 0.00008 -0.00008 0.00014 93 2PX -0.00111 -0.00048 0.00045 -0.00058 0.00149 94 2PY -0.00008 0.00068 0.00079 0.00043 -0.00065 95 2PZ -0.00031 -0.00069 -0.00018 -0.00010 -0.00010 96 3S 0.00057 -0.00054 -0.00109 0.00165 -0.00265 97 3PX -0.00077 -0.00014 0.00068 -0.00075 0.00161 98 3PY 0.00001 0.00044 0.00059 0.00051 -0.00079 99 3PZ -0.00007 -0.00058 -0.00050 0.00007 -0.00029 100 4XX -0.00007 0.00007 0.00012 -0.00018 0.00029 101 4YY 0.00006 0.00006 0.00008 -0.00019 0.00031 102 4ZZ 0.00003 -0.00002 -0.00001 -0.00022 0.00036 103 4XY 0.00001 -0.00007 -0.00006 -0.00001 0.00003 104 4XZ 0.00004 -0.00004 -0.00005 -0.00003 0.00006 105 4YZ -0.00002 0.00004 0.00007 0.00001 -0.00002 61 62 63 64 65 61 5 F 1S 2.08670 62 2S -0.21612 0.58426 63 2PX -0.01041 0.03115 0.83985 64 2PY 0.01255 -0.02952 0.03660 0.83067 65 2PZ -0.02721 0.06020 -0.07654 0.07884 0.69531 66 3S -0.21758 0.53445 0.01837 -0.04300 0.10358 67 3PX -0.00476 0.01927 0.60201 0.02580 -0.05723 68 3PY 0.00703 -0.01965 0.02534 0.58831 0.05813 69 3PZ -0.01523 0.03980 -0.04917 0.05681 0.48879 70 4XX -0.01932 0.02424 -0.01193 -0.00508 0.00916 71 4YY -0.01949 0.02458 0.00679 0.01747 0.00937 72 4ZZ -0.02169 0.02805 0.00639 -0.00516 -0.03756 73 4XY 0.00065 -0.00101 0.01287 -0.01241 -0.00132 74 4XZ -0.00130 0.00183 -0.02716 -0.00118 -0.01042 75 4YZ 0.00143 -0.00214 -0.00043 -0.02696 0.01251 76 6 F 1S -0.00060 0.00293 0.00559 0.01291 -0.00342 77 2S 0.00298 -0.00825 -0.00314 -0.02583 0.01687 78 2PX 0.00483 -0.00190 -0.00006 0.00537 0.01868 79 2PY -0.00767 0.02314 0.02180 0.06971 -0.04407 80 2PZ 0.01166 -0.01953 0.00796 -0.06879 0.03531 81 3S -0.00369 0.00316 -0.05651 -0.06749 -0.01819 82 3PX 0.00498 -0.00439 0.00451 0.01287 0.02145 83 3PY -0.00388 0.01397 0.03520 0.06292 -0.02631 84 3PZ 0.00795 -0.01374 0.01199 -0.05590 0.02558 85 4XX 0.00044 -0.00053 0.00618 -0.00052 0.00340 86 4YY 0.00070 -0.00207 -0.00135 -0.00143 0.00137 87 4ZZ 0.00052 -0.00071 0.00388 0.00387 0.00483 88 4XY -0.00027 0.00009 -0.00072 -0.00197 0.00014 89 4XZ -0.00021 0.00038 0.00240 0.00150 0.00089 90 4YZ -0.00045 0.00106 -0.00059 -0.00009 0.00208 91 7 F 1S -0.00050 0.00308 0.00605 -0.00643 -0.01205 92 2S 0.00309 -0.00976 0.00025 0.00465 0.03004 93 2PX 0.00572 0.00060 0.00172 -0.01926 0.01017 94 2PY -0.00379 -0.00070 -0.02123 -0.00254 -0.00143 95 2PZ 0.01322 -0.03051 -0.00859 0.02353 0.11011 96 3S -0.00471 0.00625 -0.07079 0.06288 0.04107 97 3PX 0.00564 -0.00294 0.00592 -0.02740 0.00491 98 3PY -0.00353 0.00117 -0.03276 0.00455 0.00011 99 3PZ 0.00773 -0.01898 -0.02064 0.03081 0.08779 100 4XX 0.00061 -0.00120 0.00828 -0.00283 0.00224 101 4YY 0.00034 -0.00102 0.00300 -0.00491 0.00214 102 4ZZ 0.00107 -0.00288 0.00259 -0.00142 -0.00021 103 4XY 0.00034 -0.00030 -0.00155 0.00035 -0.00076 104 4XZ 0.00014 0.00018 0.00232 -0.00218 -0.00164 105 4YZ 0.00004 -0.00069 -0.00296 0.00357 0.00135 66 67 68 69 70 66 3S 0.52279 67 3PX 0.00419 0.43353 68 3PY -0.02571 0.01722 0.41728 69 3PZ 0.06353 -0.03563 0.04108 0.34553 70 4XX 0.02012 -0.00810 -0.00382 0.00685 0.00167 71 4YY 0.02039 0.00508 0.01218 0.00696 0.00115 72 4ZZ 0.02136 0.00486 -0.00385 -0.02625 0.00092 73 4XY -0.00032 0.00905 -0.00874 -0.00092 -0.00024 74 4XZ 0.00069 -0.01920 -0.00086 -0.00741 0.00046 75 4YZ -0.00074 -0.00028 -0.01909 0.00887 0.00021 76 6 F 1S -0.00345 0.00529 0.00822 -0.00112 0.00045 77 2S 0.00258 -0.00433 -0.01717 0.00980 -0.00048 78 2PX -0.05022 0.00186 -0.00078 0.03066 0.00648 79 2PY 0.01009 0.02056 0.05026 -0.03181 0.00255 80 2PZ -0.07369 0.01773 -0.06094 0.03863 0.00131 81 3S 0.01891 -0.04568 -0.04487 -0.01605 -0.00059 82 3PX -0.04069 0.00604 0.00549 0.02795 0.00488 83 3PY 0.00334 0.02910 0.04470 -0.01871 0.00166 84 3PZ -0.05030 0.01689 -0.04797 0.02744 0.00071 85 4XX -0.00043 0.00486 -0.00045 0.00223 0.00002 86 4YY -0.00126 -0.00110 -0.00106 0.00095 -0.00020 87 4ZZ -0.00125 0.00306 0.00262 0.00353 0.00012 88 4XY 0.00170 -0.00039 -0.00127 -0.00047 -0.00022 89 4XZ 0.00152 0.00147 0.00132 0.00042 -0.00007 90 4YZ 0.00322 -0.00087 0.00038 0.00096 0.00003 91 7 F 1S -0.00468 0.00578 -0.00499 -0.00670 0.00062 92 2S 0.00599 -0.00288 0.00433 0.01833 -0.00119 93 2PX -0.06831 0.00475 -0.02671 0.02526 0.00834 94 2PY 0.05124 -0.02738 0.00115 -0.01419 -0.00290 95 2PZ -0.05432 -0.00132 0.01646 0.09123 -0.00144 96 3S 0.01801 -0.05462 0.04465 0.02455 0.00016 97 3PX -0.05281 0.00786 -0.02870 0.01679 0.00606 98 3PY 0.03745 -0.03215 0.00520 -0.00940 -0.00179 99 3PZ -0.03430 -0.01169 0.02167 0.07081 -0.00091 100 4XX 0.00020 0.00607 -0.00176 0.00143 -0.00017 101 4YY 0.00237 0.00149 -0.00327 0.00092 -0.00022 102 4ZZ -0.00309 0.00196 -0.00095 0.00040 -0.00029 103 4XY -0.00254 -0.00104 -0.00007 0.00006 0.00022 104 4XZ -0.00103 0.00150 -0.00192 -0.00093 0.00018 105 4YZ 0.00053 -0.00239 0.00266 0.00079 -0.00021 71 72 73 74 75 71 4YY 0.00181 72 4ZZ 0.00098 0.00401 73 4XY -0.00026 -0.00002 0.00046 74 4XZ -0.00022 0.00073 -0.00048 0.00123 75 4YZ -0.00054 -0.00091 0.00047 -0.00033 0.00133 76 6 F 1S 0.00073 0.00042 -0.00010 -0.00033 -0.00036 77 2S -0.00135 -0.00143 0.00026 0.00033 0.00132 78 2PX 0.00259 -0.00031 0.00214 0.00053 0.00211 79 2PY 0.00115 0.00251 -0.00019 0.00085 0.00230 80 2PZ 0.00436 -0.00010 0.00252 -0.00126 0.00290 81 3S -0.00281 0.00079 0.00077 0.00216 0.00219 82 3PX 0.00208 -0.00077 0.00123 0.00036 0.00132 83 3PY 0.00123 0.00145 -0.00015 -0.00008 0.00128 84 3PZ 0.00285 -0.00015 0.00205 -0.00112 0.00231 85 4XX 0.00003 -0.00023 -0.00002 -0.00019 0.00016 86 4YY -0.00009 0.00000 -0.00009 0.00008 -0.00032 87 4ZZ 0.00017 -0.00034 -0.00001 -0.00015 0.00009 88 4XY -0.00011 0.00003 -0.00013 0.00006 -0.00016 89 4XZ -0.00006 -0.00009 0.00002 -0.00009 -0.00001 90 4YZ -0.00018 -0.00016 -0.00004 -0.00001 0.00009 91 7 F 1S 0.00036 0.00103 0.00030 -0.00021 0.00013 92 2S -0.00087 -0.00302 -0.00032 -0.00007 0.00023 93 2PX 0.00403 0.00120 -0.00207 -0.00171 0.00234 94 2PY -0.00570 0.00022 0.00088 0.00156 -0.00199 95 2PZ -0.00037 -0.00040 0.00013 -0.00222 0.00228 96 3S 0.00202 -0.00248 -0.00227 0.00155 -0.00182 97 3PX 0.00229 0.00077 -0.00136 -0.00109 0.00212 98 3PY -0.00381 0.00019 0.00027 0.00164 -0.00166 99 3PZ 0.00020 -0.00071 -0.00036 -0.00134 0.00126 100 4XX -0.00017 -0.00038 0.00018 -0.00020 0.00018 101 4YY -0.00045 -0.00035 0.00013 -0.00008 0.00012 102 4ZZ -0.00032 0.00010 0.00005 -0.00004 0.00006 103 4XY 0.00017 0.00002 -0.00006 -0.00003 0.00006 104 4XZ 0.00011 -0.00002 0.00001 -0.00015 0.00010 105 4YZ -0.00017 0.00015 -0.00007 0.00013 -0.00024 76 77 78 79 80 76 6 F 1S 2.08661 77 2S -0.21614 0.58517 78 2PX -0.01173 0.03564 0.83126 79 2PY -0.02904 0.06982 -0.09566 0.67211 80 2PZ 0.00293 -0.00576 0.00897 0.01876 0.86395 81 3S -0.21656 0.53225 0.01588 0.09786 -0.01328 82 3PX -0.00602 0.02396 0.59174 -0.06876 0.00716 83 3PY -0.01648 0.04700 -0.06199 0.47138 0.01444 84 3PZ 0.00167 -0.00385 0.00538 0.01359 0.61219 85 4XX -0.01937 0.02440 -0.01253 0.01225 -0.00059 86 4YY -0.02211 0.02849 0.00792 -0.03807 -0.00079 87 4ZZ -0.01915 0.02440 0.00685 0.01237 0.00414 88 4XY -0.00171 0.00251 -0.03004 -0.01078 -0.00038 89 4XZ 0.00015 -0.00022 0.00285 -0.00030 -0.01422 90 4YZ 0.00034 -0.00052 0.00000 0.00270 -0.02994 91 7 F 1S -0.00065 0.00290 0.00481 -0.00983 -0.00974 92 2S 0.00288 -0.00806 -0.00306 0.02695 0.01425 93 2PX 0.00523 -0.00405 -0.00030 0.01866 -0.01228 94 2PY 0.01338 -0.02885 -0.00004 0.09091 0.05751 95 2PZ 0.00088 -0.01148 -0.01966 0.03322 0.01317 96 3S -0.00303 0.00250 -0.04710 0.02394 0.06938 97 3PX 0.00504 -0.00511 0.00199 0.01616 -0.02116 98 3PY 0.00840 -0.01902 -0.00723 0.06820 0.05403 99 3PZ -0.00040 -0.00630 -0.02983 0.02602 0.01956 100 4XX 0.00037 -0.00037 0.00585 0.00242 -0.00169 101 4YY 0.00079 -0.00182 0.00141 0.00001 -0.00335 102 4ZZ 0.00026 -0.00096 -0.00006 0.00311 -0.00170 103 4XY -0.00005 0.00020 0.00202 -0.00081 -0.00257 104 4XZ 0.00033 -0.00040 -0.00082 -0.00089 -0.00052 105 4YZ 0.00027 -0.00124 -0.00256 -0.00107 0.00378 81 82 83 84 85 81 3S 0.51826 82 3PX 0.00213 0.42369 83 3PY 0.05962 -0.04314 0.33261 84 3PZ -0.00857 0.00427 0.01029 0.43410 85 4XX 0.01994 -0.00821 0.00904 -0.00044 0.00176 86 4YY 0.02229 0.00607 -0.02656 -0.00058 0.00077 87 4ZZ 0.02021 0.00541 0.00910 0.00290 0.00132 88 4XY 0.00128 -0.02101 -0.00768 -0.00023 0.00055 89 4XZ -0.00005 0.00199 -0.00021 -0.01002 -0.00006 90 4YZ -0.00014 -0.00001 0.00189 -0.02117 0.00004 91 7 F 1S -0.00314 0.00488 -0.00549 -0.00689 0.00036 92 2S 0.00280 -0.00505 0.01680 0.01048 -0.00040 93 2PX -0.05029 0.00362 0.03021 -0.01810 0.00551 94 2PY -0.06303 0.00659 0.07794 0.04505 -0.00116 95 2PZ 0.03044 -0.02364 0.01625 0.00952 -0.00316 96 3S 0.01655 -0.03830 0.01322 0.04785 -0.00024 97 3PX -0.04091 0.00559 0.02398 -0.02148 0.00434 98 3PY -0.04136 -0.00088 0.05732 0.04107 -0.00087 99 3PZ 0.02369 -0.02826 0.01305 0.01376 -0.00201 100 4XX -0.00037 0.00444 0.00159 -0.00093 0.00003 101 4YY -0.00315 0.00125 0.00053 -0.00215 -0.00005 102 4ZZ 0.00160 -0.00060 0.00177 -0.00113 -0.00016 103 4XY 0.00055 0.00113 -0.00055 -0.00214 0.00001 104 4XZ -0.00211 -0.00051 -0.00004 -0.00064 0.00018 105 4YZ -0.00124 -0.00186 -0.00057 0.00282 -0.00020 86 87 88 89 90 86 4YY 0.00430 87 4ZZ 0.00076 0.00152 88 4XY 0.00092 -0.00027 0.00154 89 4XZ -0.00001 -0.00006 -0.00012 0.00027 90 4YZ -0.00023 -0.00011 -0.00009 0.00050 0.00110 91 7 F 1S 0.00078 0.00031 -0.00021 0.00027 0.00037 92 2S -0.00237 -0.00038 0.00006 -0.00040 -0.00068 93 2PX -0.00163 0.00279 -0.00106 -0.00214 0.00154 94 2PY -0.00136 0.00230 -0.00215 -0.00099 0.00147 95 2PZ -0.00058 -0.00593 0.00046 0.00109 0.00089 96 3S -0.00205 0.00007 0.00115 -0.00187 -0.00291 97 3PX -0.00121 0.00207 -0.00058 -0.00128 0.00158 98 3PY -0.00117 0.00168 -0.00140 -0.00102 0.00055 99 3PZ -0.00049 -0.00411 0.00080 0.00051 0.00025 100 4XX -0.00021 0.00010 -0.00017 0.00011 0.00004 101 4YY 0.00004 0.00000 -0.00001 0.00007 0.00022 102 4ZZ -0.00012 -0.00035 0.00003 0.00010 0.00008 103 4XY -0.00012 -0.00001 -0.00014 -0.00001 0.00005 104 4XZ -0.00009 0.00014 -0.00005 -0.00008 0.00002 105 4YZ 0.00033 -0.00021 0.00017 -0.00004 -0.00004 91 92 93 94 95 91 7 F 1S 2.08669 92 2S -0.21607 0.58449 93 2PX -0.01092 0.03269 0.83677 94 2PY 0.01771 -0.04204 0.05426 0.79456 95 2PZ 0.02397 -0.05248 0.07061 -0.09754 0.73500 96 3S -0.21758 0.53345 0.01839 -0.06000 -0.09299 97 3PX -0.00511 0.02080 0.59894 0.03850 0.05334 98 3PY 0.00994 -0.02809 0.03709 0.56169 -0.07221 99 3PZ 0.01346 -0.03489 0.04474 -0.07029 0.51718 100 4XX -0.01932 0.02435 -0.01230 -0.00736 -0.00773 101 4YY -0.02004 0.02553 0.00731 0.02424 -0.00824 102 4ZZ -0.02106 0.02726 0.00643 -0.00735 0.03314 103 4XY 0.00098 -0.00149 0.01823 -0.01225 0.00166 104 4XZ 0.00120 -0.00168 0.02388 0.00146 -0.01144 105 4YZ -0.00177 0.00265 0.00040 0.02337 0.01785 96 97 98 99 100 96 3S 0.52477 97 3PX 0.00346 0.43095 98 3PY -0.03573 0.02534 0.39806 99 3PZ -0.05716 0.03280 -0.05101 0.36545 100 4XX 0.01976 -0.00822 -0.00553 -0.00581 0.00173 101 4YY 0.02033 0.00557 0.01688 -0.00615 0.00111 102 4ZZ 0.02064 0.00505 -0.00550 0.02308 0.00108 103 4XY -0.00060 0.01281 -0.00861 0.00112 -0.00034 104 4XZ -0.00067 0.01686 0.00106 -0.00815 -0.00041 105 4YZ 0.00095 0.00026 0.01652 0.01265 -0.00026 101 102 103 104 105 101 4YY 0.00233 102 4ZZ 0.00114 0.00334 103 4XY -0.00040 0.00001 0.00071 104 4XZ 0.00015 -0.00062 0.00060 0.00102 105 4YZ 0.00078 0.00099 -0.00049 -0.00044 0.00145 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05285 2 2S -0.02352 0.36097 3 2PX 0.00000 0.00000 0.44939 4 2PY 0.00000 0.00000 0.00000 0.23778 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.23607 6 3S -0.01508 0.12742 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06089 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00473 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01220 10 4XX -0.00038 0.00624 0.00000 0.00000 0.00000 11 4YY 0.00012 -0.00347 0.00000 0.00000 0.00000 12 4ZZ 0.00007 -0.00222 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 -0.00023 -0.00107 0.00000 0.00000 17 2S -0.00020 0.00825 0.02503 0.00000 0.00000 18 2PX -0.00129 0.03077 0.07591 0.00000 0.00001 19 2PY 0.00000 0.00000 0.00000 0.00075 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00121 21 3S -0.00108 0.02085 0.03375 0.00000 0.00001 22 3PX -0.00035 0.00830 0.00740 0.00000 0.00000 23 3PY 0.00000 0.00001 0.00000 0.00368 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00205 25 4XX -0.00024 0.00717 0.01238 0.00000 0.00000 26 4YY 0.00000 -0.00078 -0.00235 0.00000 0.00000 27 4ZZ 0.00000 -0.00010 -0.00023 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00051 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00045 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 -0.00008 -0.00001 0.00000 33 2PX 0.00000 -0.00015 -0.00051 0.00004 0.00000 34 2PY 0.00000 -0.00002 -0.00010 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00003 -0.00118 -0.00315 -0.00027 0.00000 37 3PX 0.00019 -0.00575 -0.01047 0.00073 0.00000 38 3PY 0.00003 -0.00060 -0.00219 0.00002 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 40 4XX 0.00000 0.00002 0.00007 0.00001 0.00000 41 4YY 0.00000 -0.00001 -0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 43 4XY 0.00000 -0.00001 -0.00002 0.00001 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 -0.00007 -0.00001 0.00000 48 2PX 0.00000 -0.00012 -0.00046 0.00000 0.00000 49 2PY 0.00000 -0.00001 -0.00006 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 -0.00140 -0.00249 -0.00052 0.00000 52 3PX 0.00018 -0.00548 -0.01016 -0.00017 0.00000 53 3PY 0.00002 -0.00056 -0.00139 -0.00003 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 55 4XX 0.00000 0.00001 0.00004 0.00002 0.00000 56 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 58 4XY 0.00000 -0.00001 -0.00002 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 F 1S 0.00000 -0.00001 -0.00009 -0.00006 -0.00027 62 2S -0.00001 -0.00016 0.00110 0.00113 0.00547 63 2PX -0.00001 0.00139 -0.00054 0.00151 0.00697 64 2PY -0.00002 0.00237 0.00163 -0.00005 0.00810 65 2PZ -0.00011 0.01156 0.00700 0.00812 0.02314 66 3S 0.00021 -0.00794 0.00627 0.00028 -0.00187 67 3PX -0.00021 0.00234 -0.00660 0.00298 0.01344 68 3PY -0.00070 0.00715 0.00367 -0.00075 0.01541 69 3PZ -0.00341 0.03460 0.01579 0.01578 0.03245 70 4XX 0.00000 0.00005 0.00002 0.00010 0.00071 71 4YY 0.00000 -0.00009 -0.00008 0.00000 0.00090 72 4ZZ -0.00025 0.00311 0.00136 0.00176 0.00332 73 4XY -0.00002 0.00023 0.00002 0.00000 0.00049 74 4XZ -0.00010 0.00098 0.00001 0.00048 0.00125 75 4YZ -0.00013 0.00118 0.00062 -0.00004 0.00148 76 6 F 1S 0.00000 -0.00001 -0.00012 -0.00034 0.00000 77 2S -0.00001 0.00011 0.00103 0.00639 0.00006 78 2PX -0.00002 0.00209 -0.00019 0.01087 0.00010 79 2PY -0.00014 0.01387 0.01102 0.03311 0.00047 80 2PZ 0.00000 0.00013 0.00009 0.00047 0.00177 81 3S 0.00024 -0.00983 0.00942 -0.00016 -0.00004 82 3PX -0.00041 0.00368 -0.00624 0.02046 0.00018 83 3PY -0.00402 0.04078 0.02409 0.04823 0.00086 84 3PZ -0.00004 0.00040 0.00020 0.00090 0.00542 85 4XX -0.00001 0.00025 -0.00005 0.00094 0.00001 86 4YY -0.00037 0.00467 0.00175 0.00522 0.00012 87 4ZZ 0.00000 -0.00022 -0.00044 0.00003 0.00000 88 4XY -0.00016 0.00153 -0.00003 0.00241 0.00004 89 4XZ 0.00000 0.00001 0.00000 0.00004 0.00017 90 4YZ -0.00001 0.00007 0.00004 0.00010 0.00063 91 7 F 1S 0.00000 -0.00001 -0.00010 -0.00012 -0.00021 92 2S -0.00001 -0.00007 0.00112 0.00230 0.00426 93 2PX -0.00002 0.00163 -0.00044 0.00337 0.00597 94 2PY -0.00005 0.00483 0.00359 0.00155 0.01249 95 2PZ -0.00009 0.00908 0.00589 0.01256 0.01140 96 3S 0.00024 -0.00862 0.00713 0.00036 -0.00191 97 3PX -0.00027 0.00285 -0.00654 0.00656 0.01132 98 3PY -0.00141 0.01438 0.00800 -0.00076 0.02357 99 3PZ -0.00268 0.02705 0.01312 0.02422 0.01314 100 4XX 0.00000 0.00012 0.00000 0.00026 0.00065 101 4YY -0.00003 0.00051 0.00009 0.00004 0.00178 102 4ZZ -0.00014 0.00194 0.00070 0.00227 0.00124 103 4XY -0.00005 0.00051 0.00002 0.00007 0.00083 104 4XZ -0.00008 0.00082 -0.00003 0.00082 0.00066 105 4YZ -0.00020 0.00182 0.00105 0.00030 0.00141 6 7 8 9 10 6 3S 0.23527 7 3PX 0.00000 0.05752 8 3PY 0.00000 0.00000 0.02344 9 3PZ 0.00000 0.00000 0.00000 0.01862 10 4XX 0.01258 0.00000 0.00000 0.00000 0.00505 11 4YY -0.00565 0.00000 0.00000 0.00000 -0.00066 12 4ZZ -0.00561 0.00000 0.00000 0.00000 -0.00066 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 0.00028 0.00070 0.00000 0.00000 -0.00018 17 2S 0.00272 -0.00347 -0.00001 0.00000 0.00461 18 2PX 0.04776 0.01593 0.00000 0.00000 0.00779 19 2PY 0.00001 0.00000 0.00406 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00172 0.00000 21 3S 0.03143 0.00432 -0.00002 0.00001 0.00597 22 3PX -0.00742 -0.00478 0.00000 0.00000 0.00345 23 3PY 0.00000 0.00000 -0.00102 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00168 0.00000 25 4XX 0.01149 0.00697 0.00000 0.00000 0.00103 26 4YY -0.00589 -0.00516 0.00000 0.00000 -0.00012 27 4ZZ 0.00054 0.00055 0.00000 0.00000 -0.00007 28 4XY 0.00000 0.00000 0.00036 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 O 1S 0.00003 0.00004 -0.00002 0.00000 0.00000 32 2S -0.00036 -0.00043 0.00014 0.00000 0.00000 33 2PX -0.00538 -0.00548 0.00265 0.00000 -0.00001 34 2PY -0.00141 -0.00126 -0.00009 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00031 0.00000 36 3S -0.00364 -0.00300 0.00118 0.00000 -0.00025 37 3PX -0.02984 -0.01772 0.00962 0.00000 -0.00062 38 3PY -0.00688 -0.00470 -0.00001 0.00000 0.00003 39 3PZ 0.00000 0.00000 0.00000 -0.00193 0.00000 40 4XX 0.00016 0.00006 0.00016 0.00000 0.00001 41 4YY -0.00029 -0.00026 -0.00008 0.00000 0.00000 42 4ZZ 0.00015 0.00015 -0.00006 0.00000 0.00000 43 4XY -0.00022 -0.00022 0.00003 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 4 O 1S 0.00002 0.00003 0.00000 0.00000 0.00000 47 2S -0.00024 -0.00032 0.00000 0.00000 0.00000 48 2PX -0.00558 -0.00597 0.00138 0.00000 -0.00001 49 2PY -0.00062 -0.00040 -0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00053 0.00000 51 3S -0.00355 -0.00346 -0.00135 0.00000 -0.00019 52 3PX -0.03140 -0.02007 0.00431 0.00000 -0.00052 53 3PY -0.00315 -0.00187 0.00004 0.00000 0.00001 54 3PZ 0.00000 0.00000 0.00000 0.00294 0.00000 55 4XX 0.00002 -0.00001 0.00015 0.00000 0.00000 56 4YY -0.00018 -0.00011 0.00001 0.00000 0.00000 57 4ZZ 0.00012 0.00014 0.00001 0.00000 0.00000 58 4XY -0.00021 -0.00023 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 61 5 F 1S 0.00074 -0.00013 0.00006 0.00024 0.00001 62 2S -0.00810 0.00145 -0.00069 -0.00218 -0.00023 63 2PX -0.00238 0.00334 0.00001 0.00165 0.00024 64 2PY -0.00083 0.00045 0.00501 0.00187 -0.00006 65 2PZ 0.00039 0.00066 0.00203 -0.00084 -0.00016 66 3S -0.03361 0.00344 -0.00213 -0.01091 -0.00198 67 3PX -0.00981 0.00852 -0.00001 0.00332 -0.00065 68 3PY -0.00317 0.00102 0.01633 0.00379 -0.00038 69 3PZ -0.00234 0.00155 0.00413 -0.00067 -0.00120 70 4XX 0.00069 -0.00015 -0.00002 0.00041 0.00002 71 4YY -0.00014 0.00018 -0.00021 0.00070 0.00002 72 4ZZ -0.00012 0.00021 0.00036 -0.00017 -0.00006 73 4XY 0.00002 0.00007 0.00006 0.00003 0.00000 74 4XZ 0.00003 0.00028 0.00001 0.00001 0.00002 75 4YZ -0.00006 0.00002 0.00020 0.00001 -0.00005 76 6 F 1S 0.00064 -0.00010 0.00034 0.00000 0.00001 77 2S -0.00593 0.00080 -0.00288 -0.00002 -0.00021 78 2PX -0.00094 0.00422 0.00004 0.00002 0.00016 79 2PY -0.00219 0.00206 -0.00132 0.00010 0.00006 80 2PZ 0.00004 0.00000 0.00015 0.00827 0.00000 81 3S -0.03425 0.00436 -0.01384 -0.00010 -0.00211 82 3PX -0.00621 0.01169 -0.00073 0.00004 -0.00096 83 3PY -0.01010 0.00464 -0.00190 0.00020 -0.00046 84 3PZ 0.00009 0.00000 0.00031 0.02410 0.00000 85 4XX 0.00141 -0.00036 0.00043 0.00000 0.00002 86 4YY 0.00011 0.00016 -0.00030 0.00002 0.00001 87 4ZZ 0.00067 -0.00014 0.00059 -0.00001 0.00003 88 4XY 0.00014 0.00037 -0.00001 0.00000 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00045 0.00000 91 7 F 1S 0.00072 -0.00012 0.00013 0.00019 0.00001 92 2S -0.00757 0.00133 -0.00122 -0.00157 -0.00022 93 2PX -0.00214 0.00348 -0.00001 0.00136 0.00022 94 2PY -0.00139 0.00089 0.00239 0.00278 -0.00009 95 2PZ 0.00072 0.00044 0.00324 -0.00036 -0.00004 96 3S -0.03444 0.00382 -0.00517 -0.00914 -0.00202 97 3PX -0.00932 0.00907 -0.00020 0.00259 -0.00076 98 3PY -0.00566 0.00204 0.00996 0.00559 -0.00059 99 3PZ -0.00047 0.00103 0.00655 0.00176 -0.00059 100 4XX 0.00089 -0.00020 0.00008 0.00042 0.00002 101 4YY -0.00013 0.00020 -0.00030 0.00087 0.00002 102 4ZZ 0.00021 0.00010 0.00070 -0.00025 0.00000 103 4XY 0.00004 0.00014 0.00003 0.00005 0.00001 104 4XZ 0.00003 0.00021 0.00002 0.00000 0.00001 105 4YZ -0.00007 0.00003 0.00006 0.00000 -0.00007 11 12 13 14 15 11 4YY 0.00436 12 4ZZ -0.00091 0.00435 13 4XY 0.00000 0.00000 0.00378 14 4XZ 0.00000 0.00000 0.00000 0.00340 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00495 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00033 -0.00030 0.00000 0.00000 0.00000 18 2PX -0.00107 -0.00095 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00077 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00062 0.00000 21 3S -0.00200 -0.00092 0.00000 0.00000 0.00000 22 3PX -0.00153 -0.00108 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00011 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00058 0.00000 25 4XX -0.00012 -0.00008 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00015 -0.00001 -0.00007 0.00000 0.00000 37 3PX 0.00033 -0.00003 0.00035 0.00000 0.00000 38 3PY 0.00005 0.00001 0.00004 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00012 -0.00001 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 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 0.00001 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 0.00002 0.00004 -0.00003 0.00000 0.00000 52 3PX 0.00016 0.00006 0.00027 0.00000 0.00000 53 3PY 0.00001 0.00003 0.00003 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00010 0.00003 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 F 1S 0.00001 -0.00008 -0.00001 -0.00005 -0.00006 62 2S -0.00023 0.00160 0.00021 0.00098 0.00116 63 2PX -0.00001 0.00175 0.00002 0.00010 0.00091 64 2PY 0.00016 0.00245 0.00000 0.00094 -0.00003 65 2PZ -0.00031 0.00124 0.00097 0.00277 0.00342 66 3S -0.00028 0.00351 0.00012 0.00061 0.00104 67 3PX 0.00002 0.00335 0.00024 0.00107 0.00097 68 3PY -0.00064 0.00451 0.00000 0.00094 0.00058 69 3PZ -0.00097 0.00225 0.00097 0.00202 0.00257 70 4XX -0.00004 0.00006 0.00000 0.00000 0.00009 71 4YY -0.00003 0.00011 0.00000 0.00011 0.00000 72 4ZZ -0.00012 0.00024 0.00020 0.00037 0.00041 73 4XY 0.00000 0.00009 0.00000 -0.00001 -0.00001 74 4XZ -0.00005 0.00018 -0.00001 -0.00001 0.00016 75 4YZ 0.00001 0.00023 0.00000 0.00016 -0.00002 76 6 F 1S -0.00012 0.00000 -0.00008 0.00000 0.00000 77 2S 0.00240 -0.00018 0.00150 0.00001 0.00007 78 2PX 0.00333 -0.00009 -0.00008 0.00000 0.00007 79 2PY 0.00376 -0.00058 0.00535 0.00007 0.00025 80 2PZ 0.00018 0.00004 0.00007 0.00027 0.00196 81 3S 0.00516 -0.00086 0.00116 0.00001 0.00008 82 3PX 0.00594 -0.00063 0.00058 0.00000 0.00007 83 3PY 0.00594 -0.00434 0.00406 0.00007 0.00020 84 3PZ 0.00031 -0.00002 0.00007 0.00057 0.00433 85 4XX 0.00013 -0.00004 0.00000 0.00000 0.00000 86 4YY 0.00057 -0.00023 0.00077 0.00001 0.00003 87 4ZZ -0.00004 -0.00001 0.00002 0.00000 0.00000 88 4XY 0.00044 -0.00008 -0.00002 0.00000 0.00001 89 4XZ 0.00001 0.00000 0.00000 0.00000 0.00003 90 4YZ 0.00002 0.00001 0.00002 0.00008 0.00018 91 7 F 1S 0.00000 -0.00003 -0.00002 -0.00004 -0.00009 92 2S -0.00005 0.00070 0.00047 0.00084 0.00178 93 2PX 0.00026 0.00107 0.00001 0.00002 0.00157 94 2PY -0.00037 0.00267 0.00024 0.00162 0.00058 95 2PZ 0.00087 -0.00060 0.00167 0.00153 0.00328 96 3S 0.00035 0.00224 0.00028 0.00056 0.00167 97 3PX 0.00078 0.00231 0.00038 0.00065 0.00165 98 3PY -0.00149 0.00553 0.00000 0.00163 0.00000 99 3PZ 0.00246 -0.00097 0.00167 0.00094 0.00208 100 4XX -0.00003 0.00000 0.00000 0.00000 0.00014 101 4YY -0.00004 0.00016 0.00001 0.00021 0.00003 102 4ZZ 0.00008 -0.00002 0.00029 0.00015 0.00030 103 4XY -0.00001 0.00010 0.00000 -0.00001 0.00005 104 4XZ 0.00001 0.00005 -0.00001 -0.00001 0.00018 105 4YZ -0.00002 0.00012 0.00004 0.00018 0.00011 16 17 18 19 20 16 2 C 1S 2.05872 17 2S -0.02336 0.33801 18 2PX 0.00000 0.00000 0.35932 19 2PY 0.00000 0.00000 0.00000 0.41083 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.21805 21 3S -0.01768 0.14900 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.03330 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00997 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06975 25 4XX -0.00013 -0.00086 0.00000 0.00000 0.00000 26 4YY -0.00064 0.00945 0.00000 0.00000 0.00000 27 4ZZ 0.00036 -0.01326 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 O 1S 0.00000 -0.00021 -0.00028 -0.00129 0.00000 32 2S -0.00014 0.00438 0.00407 0.01766 0.00000 33 2PX -0.00021 0.00524 -0.00010 0.01657 0.00000 34 2PY -0.00120 0.03342 0.01911 0.06052 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.01712 36 3S 0.00067 -0.01972 0.00329 0.00603 0.00000 37 3PX -0.00080 0.00608 -0.00428 0.01729 0.00000 38 3PY -0.00717 0.06013 0.02036 0.03871 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.04087 40 4XX 0.00000 -0.00013 0.00003 0.00035 0.00000 41 4YY -0.00063 0.00650 0.00366 0.00562 0.00000 42 4ZZ 0.00000 -0.00019 -0.00013 -0.00092 0.00000 43 4XY -0.00022 0.00147 -0.00001 0.00340 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00063 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00341 46 4 O 1S 0.00000 -0.00022 -0.00036 -0.00124 0.00000 47 2S -0.00014 0.00438 0.00513 0.01705 0.00000 48 2PX -0.00028 0.00693 -0.00027 0.02085 0.00000 49 2PY -0.00115 0.03225 0.02350 0.05294 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01745 51 3S 0.00031 -0.01699 0.00434 0.00546 0.00000 52 3PX -0.00123 0.00885 -0.00521 0.02147 0.00000 53 3PY -0.00699 0.05886 0.02457 0.03170 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.04175 55 4XX 0.00001 -0.00011 -0.00003 0.00088 0.00000 56 4YY -0.00054 0.00577 0.00431 0.00442 0.00000 57 4ZZ 0.00000 -0.00024 -0.00018 -0.00083 0.00000 58 4XY -0.00028 0.00188 -0.00011 0.00382 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00084 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00330 61 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 63 2PX 0.00000 -0.00003 -0.00011 0.00000 -0.00001 64 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 66 3S 0.00000 -0.00027 -0.00118 -0.00001 -0.00017 67 3PX 0.00002 -0.00129 -0.00322 -0.00003 -0.00024 68 3PY 0.00000 -0.00006 -0.00022 -0.00003 -0.00002 69 3PZ 0.00000 -0.00018 -0.00088 -0.00003 -0.00001 70 4XX 0.00000 0.00001 0.00007 0.00000 0.00001 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 0.00001 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2PX 0.00000 -0.00002 -0.00010 -0.00001 0.00000 79 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.00035 -0.00103 -0.00024 0.00000 82 3PX 0.00002 -0.00108 -0.00311 -0.00036 0.00000 83 3PY 0.00000 -0.00023 -0.00080 -0.00006 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 85 4XX 0.00000 0.00002 0.00006 0.00002 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 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 93 2PX 0.00000 -0.00003 -0.00011 0.00000 -0.00001 94 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 96 3S 0.00000 -0.00029 -0.00116 -0.00004 -0.00013 97 3PX 0.00002 -0.00126 -0.00325 -0.00007 -0.00020 98 3PY 0.00000 -0.00012 -0.00041 0.00000 -0.00004 99 3PZ 0.00000 -0.00011 -0.00060 -0.00005 0.00000 100 4XX 0.00000 0.00001 0.00007 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 105 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 21 22 23 24 25 21 3S 0.14661 22 3PX 0.00000 0.04994 23 3PY 0.00000 0.00000 0.02175 24 3PZ 0.00000 0.00000 0.00000 0.06966 25 4XX 0.00751 0.00000 0.00000 0.00000 0.00784 26 4YY -0.00311 0.00000 0.00000 0.00000 -0.00217 27 4ZZ -0.00495 0.00000 0.00000 0.00000 0.00027 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 O 1S 0.00076 -0.00001 0.00086 0.00000 0.00004 32 2S -0.00941 0.00026 -0.00869 0.00000 -0.00086 33 2PX -0.00095 0.01138 0.00417 0.00000 0.00064 34 2PY 0.01440 0.00040 -0.00197 0.00000 -0.00093 35 2PZ 0.00000 0.00000 0.00001 0.01882 0.00000 36 3S -0.05461 -0.00008 -0.02298 0.00000 -0.00418 37 3PX -0.00736 0.03068 0.00803 0.00000 -0.00224 38 3PY 0.02986 0.00015 -0.00002 0.00000 -0.00284 39 3PZ 0.00001 0.00000 0.00002 0.04687 0.00000 40 4XX -0.00002 -0.00023 0.00111 0.00000 0.00001 41 4YY 0.00365 0.00020 -0.00041 0.00000 -0.00014 42 4ZZ 0.00014 0.00018 0.00028 0.00000 0.00004 43 4XY 0.00018 0.00056 0.00002 0.00000 0.00004 44 4XZ 0.00000 0.00000 0.00000 0.00027 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00143 0.00000 46 4 O 1S 0.00076 0.00001 0.00071 0.00000 0.00004 47 2S -0.00986 0.00010 -0.00780 0.00000 -0.00084 48 2PX 0.00075 0.01079 0.00499 0.00000 0.00044 49 2PY 0.01114 0.00177 -0.00242 0.00000 -0.00026 50 2PZ 0.00000 0.00000 0.00001 0.01808 0.00000 51 3S -0.04912 -0.00114 -0.01661 0.00000 -0.00393 52 3PX -0.00315 0.03033 0.00980 0.00000 -0.00298 53 3PY 0.02294 0.00240 0.00105 0.00000 -0.00092 54 3PZ 0.00001 0.00000 0.00002 0.04451 0.00000 55 4XX 0.00006 -0.00030 0.00126 0.00000 -0.00001 56 4YY 0.00275 0.00048 -0.00099 0.00000 -0.00007 57 4ZZ 0.00005 0.00019 0.00011 0.00000 0.00004 58 4XY 0.00028 0.00049 0.00002 0.00000 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00034 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00133 0.00000 61 5 F 1S -0.00002 -0.00003 0.00000 0.00000 0.00000 62 2S 0.00029 0.00046 -0.00001 -0.00008 0.00000 63 2PX -0.00102 -0.00139 0.00026 0.00031 0.00000 64 2PY 0.00007 0.00012 -0.00024 -0.00002 0.00000 65 2PZ -0.00040 -0.00017 -0.00012 -0.00001 0.00000 66 3S -0.00053 -0.00018 -0.00005 -0.00055 -0.00012 67 3PX -0.00591 -0.00477 0.00101 0.00100 -0.00032 68 3PY 0.00030 0.00039 -0.00133 -0.00013 -0.00002 69 3PZ -0.00227 -0.00094 -0.00047 -0.00002 0.00000 70 4XX 0.00021 0.00012 0.00003 0.00007 0.00001 71 4YY 0.00009 0.00011 0.00001 -0.00003 0.00000 72 4ZZ -0.00004 0.00004 -0.00004 -0.00002 0.00000 73 4XY 0.00001 -0.00001 -0.00001 0.00001 0.00000 74 4XZ -0.00003 -0.00005 0.00001 0.00001 0.00000 75 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 76 6 F 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 77 2S 0.00020 0.00011 -0.00003 0.00000 0.00000 78 2PX -0.00193 -0.00226 0.00147 0.00000 0.00000 79 2PY 0.00011 0.00040 0.00012 0.00000 0.00000 80 2PZ 0.00000 0.00000 -0.00002 -0.00023 0.00000 81 3S -0.00257 -0.00050 -0.00023 -0.00001 -0.00014 82 3PX -0.01115 -0.00799 0.00573 0.00000 -0.00024 83 3PY 0.00004 0.00116 0.00020 -0.00002 -0.00004 84 3PZ -0.00003 -0.00001 -0.00006 -0.00127 0.00000 85 4XX 0.00019 -0.00004 0.00012 0.00000 0.00001 86 4YY 0.00017 0.00006 0.00003 0.00000 0.00000 87 4ZZ 0.00015 0.00001 -0.00006 0.00000 0.00000 88 4XY -0.00007 -0.00012 0.00004 0.00000 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 91 7 F 1S -0.00001 -0.00003 0.00000 0.00000 0.00000 92 2S 0.00027 0.00037 -0.00003 -0.00007 0.00000 93 2PX -0.00127 -0.00157 0.00056 0.00018 0.00000 94 2PY 0.00011 0.00022 -0.00015 -0.00005 0.00000 95 2PZ -0.00031 -0.00017 -0.00023 0.00000 0.00000 96 3S -0.00094 -0.00017 0.00001 -0.00048 -0.00013 97 3PX -0.00735 -0.00542 0.00219 0.00056 -0.00031 98 3PY 0.00042 0.00071 -0.00107 -0.00026 -0.00003 99 3PZ -0.00177 -0.00089 -0.00091 -0.00001 0.00001 100 4XX 0.00020 0.00008 0.00004 0.00005 0.00001 101 4YY 0.00011 0.00011 0.00002 -0.00003 0.00000 102 4ZZ 0.00000 0.00001 -0.00008 0.00000 0.00000 103 4XY 0.00000 -0.00003 -0.00001 0.00001 0.00000 104 4XZ -0.00004 -0.00004 0.00002 0.00000 0.00000 105 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00671 27 4ZZ -0.00053 0.00123 28 4XY 0.00000 0.00000 0.00619 29 4XZ 0.00000 0.00000 0.00000 0.00046 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00583 31 3 O 1S -0.00046 0.00000 -0.00024 0.00000 0.00000 32 2S 0.00551 -0.00034 0.00269 0.00000 0.00000 33 2PX 0.00665 -0.00015 0.00091 0.00000 0.00000 34 2PY 0.00192 -0.00062 0.00699 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00040 0.00660 36 3S 0.00961 -0.00097 0.00194 0.00000 0.00000 37 3PX 0.00795 -0.00055 0.00352 0.00000 0.00000 38 3PY 0.00213 -0.00232 0.00220 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00043 0.00915 40 4XX 0.00001 0.00000 0.00004 0.00000 0.00000 41 4YY 0.00022 -0.00018 0.00052 0.00000 0.00000 42 4ZZ -0.00011 0.00001 -0.00004 0.00000 0.00000 43 4XY 0.00043 -0.00005 0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00021 45 4YZ 0.00000 0.00000 0.00000 0.00009 0.00070 46 4 O 1S -0.00040 0.00000 -0.00030 0.00000 0.00000 47 2S 0.00484 -0.00035 0.00333 0.00000 0.00000 48 2PX 0.00773 -0.00019 0.00000 0.00000 0.00000 49 2PY 0.00020 -0.00057 0.00796 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00069 0.00640 51 3S 0.00856 -0.00103 0.00251 0.00000 0.00000 52 3PX 0.00937 -0.00068 0.00218 0.00000 0.00000 53 3PY 0.00026 -0.00214 0.00239 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00082 0.00886 55 4XX 0.00010 0.00000 0.00002 0.00000 0.00000 56 4YY 0.00010 -0.00016 0.00054 0.00000 0.00000 57 4ZZ -0.00009 0.00001 -0.00006 0.00000 0.00000 58 4XY 0.00043 -0.00007 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00025 60 4YZ 0.00000 0.00000 0.00000 0.00013 0.00064 61 5 F 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 0.00003 0.00000 -0.00001 0.00000 0.00001 67 3PX 0.00007 0.00002 0.00002 0.00019 0.00001 68 3PY 0.00000 0.00000 -0.00001 0.00001 0.00000 69 3PZ 0.00003 0.00000 0.00001 0.00004 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 F 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 0.00006 0.00000 -0.00004 0.00000 0.00000 82 3PX 0.00016 0.00000 0.00004 0.00000 0.00000 83 3PY 0.00003 0.00000 0.00004 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00003 0.00000 -0.00001 0.00000 0.00002 97 3PX 0.00009 0.00002 0.00003 0.00014 0.00002 98 3PY 0.00001 0.00000 0.00000 0.00002 0.00000 99 3PZ 0.00002 0.00000 0.00001 0.00002 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.08162 32 2S -0.04234 0.48543 33 2PX 0.00000 0.00000 0.73755 34 2PY 0.00000 0.00000 0.00000 0.57378 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.61072 36 3S -0.04228 0.43062 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.28506 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.19343 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.24753 40 4XX -0.00025 -0.00036 0.00000 0.00000 0.00000 41 4YY -0.00022 -0.00098 0.00000 0.00000 0.00000 42 4ZZ -0.00025 -0.00075 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00001 0.00000 -0.00007 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00000 -0.00003 -0.00007 -0.00133 0.00000 52 3PX 0.00000 0.00002 0.00017 0.00007 0.00000 53 3PY 0.00005 -0.00082 -0.00016 -0.00543 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 0.00002 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00001 67 3PX 0.00000 0.00000 0.00003 0.00001 -0.00003 68 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 69 3PZ 0.00000 0.00000 -0.00001 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00001 97 3PX 0.00000 0.00000 0.00002 0.00001 -0.00003 98 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.72016 37 3PX 0.00000 0.44350 38 3PY 0.00000 0.00000 0.26481 39 3PZ 0.00000 0.00000 0.00000 0.40308 40 4XX -0.00077 0.00000 0.00000 0.00000 0.00076 41 4YY -0.00859 0.00000 0.00000 0.00000 -0.00024 42 4ZZ -0.00088 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 O 1S 0.00000 0.00000 0.00005 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00078 0.00000 0.00000 48 2PX 0.00007 0.00014 0.00015 0.00000 0.00000 49 2PY -0.00157 -0.00009 -0.00564 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00141 0.00000 51 3S 0.00111 -0.00055 -0.00791 0.00000 0.00007 52 3PX 0.00053 0.00208 0.00070 0.00000 0.00000 53 3PY -0.00959 -0.00076 -0.02613 0.00000 0.00015 54 3PZ 0.00000 0.00000 0.00000 -0.01363 0.00000 55 4XX 0.00008 0.00000 0.00011 0.00000 0.00000 56 4YY -0.00031 0.00000 -0.00002 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00009 0.00000 0.00000 58 4XY 0.00000 -0.00001 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 -0.00014 0.00000 61 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 63 2PX -0.00001 0.00005 0.00000 -0.00007 0.00000 64 2PY 0.00001 -0.00002 0.00000 0.00000 0.00000 65 2PZ 0.00002 0.00001 0.00001 0.00000 0.00000 66 3S 0.00011 0.00032 0.00012 0.00028 -0.00001 67 3PX 0.00005 0.00120 0.00011 -0.00058 -0.00001 68 3PY 0.00011 -0.00026 -0.00002 0.00003 0.00000 69 3PZ 0.00026 0.00005 0.00011 -0.00002 -0.00001 70 4XX -0.00001 -0.00004 -0.00001 -0.00006 0.00000 71 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 72 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 73 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 F 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 0.00001 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00020 0.00000 0.00000 0.00000 82 3PX 0.00012 0.00035 0.00009 0.00000 0.00000 83 3PY 0.00002 0.00017 0.00002 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00001 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 0.00000 -0.00004 0.00000 93 2PX -0.00001 0.00004 0.00001 -0.00008 0.00000 94 2PY 0.00001 -0.00001 0.00000 0.00000 0.00000 95 2PZ 0.00002 0.00000 0.00001 0.00000 0.00000 96 3S 0.00019 0.00041 0.00009 0.00045 -0.00001 97 3PX 0.00000 0.00129 0.00010 -0.00048 0.00000 98 3PY 0.00011 -0.00016 -0.00003 0.00003 0.00000 99 3PZ 0.00033 -0.00009 0.00008 0.00000 -0.00001 100 4XX -0.00002 -0.00005 -0.00001 -0.00009 0.00000 101 4YY -0.00001 0.00000 0.00000 -0.00003 0.00000 102 4ZZ 0.00000 -0.00003 0.00000 -0.00002 0.00000 103 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00304 42 4ZZ -0.00008 0.00022 43 4XY 0.00000 0.00000 0.00160 44 4XZ 0.00000 0.00000 0.00000 0.00052 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00216 46 4 O 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 0.00002 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00027 0.00000 -0.00001 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 53 3PY 0.00002 0.00010 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00003 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 O 1S 2.08154 47 2S -0.04244 0.48717 48 2PX 0.00000 0.00000 0.73255 49 2PY 0.00000 0.00000 0.00000 0.58743 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60242 51 3S -0.04191 0.42953 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.27890 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.19989 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.24467 55 4XX -0.00025 -0.00033 0.00000 0.00000 0.00000 56 4YY -0.00023 -0.00086 0.00000 0.00000 0.00000 57 4ZZ -0.00025 -0.00056 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00001 0.00000 0.00000 82 3PX 0.00000 -0.00001 -0.00003 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.70328 52 3PX 0.00000 0.42760 53 3PY 0.00000 0.00000 0.27586 54 3PZ 0.00000 0.00000 0.00000 0.39932 55 4XX -0.00103 0.00000 0.00000 0.00000 0.00087 56 4YY -0.00704 0.00000 0.00000 0.00000 -0.00024 57 4ZZ -0.00029 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 F 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 0.00002 0.00000 -0.00001 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 3S 0.00000 0.00023 0.00001 -0.00012 0.00000 67 3PX 0.00009 0.00056 0.00002 -0.00020 0.00000 68 3PY 0.00004 -0.00003 0.00002 -0.00006 0.00000 69 3PZ 0.00001 0.00018 0.00002 -0.00001 0.00000 70 4XX 0.00000 -0.00001 0.00000 0.00001 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 78 2PX -0.00006 -0.00005 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 -0.00001 0.00000 81 3S 0.00052 0.00086 -0.00001 0.00002 -0.00001 82 3PX -0.00030 0.00131 -0.00003 0.00000 0.00004 83 3PY -0.00001 0.00000 0.00006 0.00000 0.00000 84 3PZ 0.00002 0.00000 0.00000 -0.00013 0.00000 85 4XX -0.00005 -0.00012 0.00000 0.00000 0.00000 86 4YY -0.00002 -0.00006 0.00000 0.00000 0.00000 87 4ZZ -0.00001 -0.00006 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00022 0.00000 -0.00009 0.00000 97 3PX 0.00011 0.00049 0.00004 -0.00011 0.00000 98 3PY 0.00004 0.00005 0.00002 -0.00004 0.00000 99 3PZ -0.00001 0.00011 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00001 0.00000 0.00001 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00279 57 4ZZ -0.00009 0.00020 58 4XY 0.00000 0.00000 0.00162 59 4XZ 0.00000 0.00000 0.00000 0.00064 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00206 61 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 F 1S 2.08670 62 2S -0.05280 0.58426 63 2PX 0.00000 0.00000 0.83985 64 2PY 0.00000 0.00000 0.00000 0.83067 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.69531 66 3S -0.03734 0.40806 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.30071 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.29387 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.24416 70 4XX -0.00045 0.01085 0.00000 0.00000 0.00000 71 4YY -0.00045 0.01100 0.00000 0.00000 0.00000 72 4ZZ -0.00050 0.01255 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 F 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 -0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00002 -0.00002 -0.00052 0.00010 82 3PX 0.00000 0.00000 0.00002 -0.00001 0.00002 83 3PY 0.00001 -0.00029 -0.00003 -0.00129 -0.00046 84 3PZ 0.00001 -0.00021 0.00001 -0.00099 -0.00023 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 0.00001 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 0.00001 91 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00000 0.00004 -0.00001 -0.00006 -0.00038 97 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 99 3PZ 0.00002 -0.00048 -0.00001 -0.00011 -0.00286 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.52279 67 3PX 0.00000 0.43353 68 3PY 0.00000 0.00000 0.41728 69 3PZ 0.00000 0.00000 0.00000 0.34553 70 4XX 0.01427 0.00000 0.00000 0.00000 0.00167 71 4YY 0.01446 0.00000 0.00000 0.00000 0.00038 72 4ZZ 0.01514 0.00000 0.00000 0.00000 0.00031 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 F 1S 0.00000 0.00000 0.00002 0.00000 0.00000 77 2S 0.00002 0.00000 -0.00036 -0.00015 0.00000 78 2PX 0.00002 0.00001 0.00000 0.00002 0.00000 79 2PY -0.00008 -0.00002 -0.00103 -0.00056 0.00000 80 2PZ -0.00041 0.00001 -0.00107 -0.00034 0.00000 81 3S 0.00091 -0.00018 -0.00431 0.00112 -0.00001 82 3PX 0.00016 0.00029 -0.00004 0.00016 0.00000 83 3PY -0.00032 -0.00023 -0.00641 -0.00259 -0.00005 84 3PZ -0.00350 0.00009 -0.00665 -0.00143 0.00002 85 4XX 0.00000 0.00000 -0.00001 -0.00005 0.00000 86 4YY -0.00005 0.00000 -0.00008 -0.00007 0.00000 87 4ZZ -0.00003 0.00001 0.00018 -0.00011 0.00000 88 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 90 4YZ -0.00011 0.00000 -0.00003 0.00004 0.00000 91 7 F 1S 0.00000 0.00000 0.00000 0.00002 0.00000 92 2S 0.00004 0.00000 -0.00001 -0.00047 0.00000 93 2PX 0.00001 0.00002 0.00000 0.00001 0.00000 94 2PY 0.00005 0.00000 0.00000 0.00005 0.00000 95 2PZ -0.00050 0.00000 -0.00006 -0.00297 0.00000 96 3S 0.00086 -0.00008 -0.00053 -0.00288 0.00000 97 3PX 0.00008 0.00038 -0.00001 0.00006 0.00000 98 3PY 0.00044 -0.00001 0.00023 0.00027 -0.00001 99 3PZ -0.00402 -0.00004 -0.00063 -0.01698 -0.00003 100 4XX 0.00000 0.00000 0.00001 -0.00005 0.00000 101 4YY 0.00003 0.00000 0.00000 -0.00003 0.00000 102 4ZZ -0.00015 0.00000 0.00002 -0.00006 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00007 -0.00002 0.00000 71 72 73 74 75 71 4YY 0.00181 72 4ZZ 0.00033 0.00401 73 4XY 0.00000 0.00000 0.00046 74 4XZ 0.00000 0.00000 0.00000 0.00123 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 76 6 F 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 0.00001 80 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00001 81 3S -0.00010 0.00002 0.00000 0.00000 -0.00007 82 3PX -0.00001 0.00000 0.00003 -0.00001 0.00000 83 3PY -0.00009 -0.00010 0.00000 0.00000 0.00010 84 3PZ 0.00021 0.00000 0.00001 0.00000 -0.00010 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 91 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00002 -0.00012 0.00000 0.00000 -0.00001 97 3PX 0.00000 0.00000 0.00000 0.00003 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 99 3PZ 0.00001 -0.00010 0.00000 0.00000 0.00003 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 F 1S 2.08661 77 2S -0.05280 0.58517 78 2PX 0.00000 0.00000 0.83126 79 2PY 0.00000 0.00000 0.00000 0.67211 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.86395 81 3S -0.03717 0.40638 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.29558 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.23546 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.30580 85 4XX -0.00045 0.01092 0.00000 0.00000 0.00000 86 4YY -0.00051 0.01275 0.00000 0.00000 0.00000 87 4ZZ -0.00044 0.01092 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00002 0.00001 -0.00021 -0.00027 97 3PX 0.00000 0.00000 0.00001 -0.00001 0.00001 98 3PY 0.00002 -0.00045 0.00001 -0.00186 -0.00076 99 3PZ 0.00000 -0.00007 0.00001 -0.00036 -0.00005 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.51826 82 3PX 0.00000 0.42369 83 3PY 0.00000 0.00000 0.33261 84 3PZ 0.00000 0.00000 0.00000 0.43410 85 4XX 0.01414 0.00000 0.00000 0.00000 0.00176 86 4YY 0.01580 0.00000 0.00000 0.00000 0.00026 87 4ZZ 0.01432 0.00000 0.00000 0.00000 0.00044 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 F 1S 0.00000 0.00000 0.00001 0.00001 0.00000 92 2S 0.00002 0.00000 -0.00040 -0.00011 0.00000 93 2PX -0.00001 0.00001 -0.00002 0.00001 0.00000 94 2PY -0.00055 0.00000 -0.00212 -0.00063 0.00000 95 2PZ 0.00012 0.00001 -0.00023 -0.00002 0.00000 96 3S 0.00080 0.00009 -0.00144 -0.00234 0.00000 97 3PX -0.00010 0.00027 -0.00013 0.00005 0.00000 98 3PY -0.00449 0.00000 -0.01119 -0.00451 -0.00003 99 3PZ 0.00116 0.00007 -0.00143 -0.00002 -0.00003 100 4XX 0.00000 0.00000 -0.00005 0.00001 0.00000 101 4YY -0.00014 0.00000 -0.00006 0.00013 0.00000 102 4ZZ 0.00003 0.00000 -0.00010 0.00001 0.00000 103 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 4YZ -0.00003 0.00000 0.00004 -0.00003 0.00000 86 87 88 89 90 86 4YY 0.00430 87 4ZZ 0.00025 0.00152 88 4XY 0.00000 0.00000 0.00154 89 4XZ 0.00000 0.00000 0.00000 0.00027 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 91 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00001 0.00000 0.00000 0.00000 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00009 0.00000 0.00000 0.00000 -0.00008 97 3PX 0.00000 0.00000 0.00002 0.00001 0.00000 98 3PY -0.00013 0.00009 0.00000 0.00000 0.00004 99 3PZ -0.00003 -0.00005 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 F 1S 2.08669 92 2S -0.05279 0.58449 93 2PX 0.00000 0.00000 0.83677 94 2PY 0.00000 0.00000 0.00000 0.79456 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.73500 96 3S -0.03734 0.40730 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.29918 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.28057 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.25834 100 4XX -0.00045 0.01089 0.00000 0.00000 0.00000 101 4YY -0.00046 0.01142 0.00000 0.00000 0.00000 102 4ZZ -0.00049 0.01220 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.52477 97 3PX 0.00000 0.43095 98 3PY 0.00000 0.00000 0.39806 99 3PZ 0.00000 0.00000 0.00000 0.36545 100 4XX 0.01401 0.00000 0.00000 0.00000 0.00173 101 4YY 0.01441 0.00000 0.00000 0.00000 0.00037 102 4ZZ 0.01463 0.00000 0.00000 0.00000 0.00036 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00233 102 4ZZ 0.00038 0.00334 103 4XY 0.00000 0.00000 0.00071 104 4XZ 0.00000 0.00000 0.00000 0.00102 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 Gross orbital populations: 1 1 1 C 1S 1.99689 2 2S 0.69548 3 2PX 0.73439 4 2PY 0.46098 5 2PZ 0.45940 6 3S 0.16360 7 3PX 0.13948 8 3PY 0.07193 9 3PZ 0.07026 10 4XX 0.03109 11 4YY 0.01782 12 4ZZ 0.01964 13 4XY 0.02640 14 4XZ 0.02412 15 4YZ 0.03679 16 2 C 1S 1.99687 17 2S 0.68831 18 2PX 0.65282 19 2PY 0.72600 20 2PZ 0.41587 21 3S 0.28821 22 3PX 0.15351 23 3PY -0.00815 24 3PZ 0.27426 25 4XX 0.03085 26 4YY 0.06093 27 4ZZ -0.02644 28 4XY 0.04420 29 4XZ 0.00380 30 4YZ 0.03872 31 3 O 1S 1.99557 32 2S 0.88515 33 2PX 1.05789 34 2PY 0.88968 35 2PZ 0.89945 36 3S 0.99869 37 3PX 0.73792 38 3PY 0.54652 39 3PZ 0.73015 40 4XX 0.00098 41 4YY 0.01108 42 4ZZ -0.00212 43 4XY 0.00698 44 4XZ 0.00164 45 4YZ 0.00762 46 4 O 1S 1.99556 47 2S 0.88688 48 2PX 1.05281 49 2PY 0.90424 50 2PZ 0.88883 51 3S 0.99336 52 3PX 0.71956 53 3PY 0.56062 54 3PZ 0.72717 55 4XX 0.00136 56 4YY 0.01038 57 4ZZ -0.00161 58 4XY 0.00765 59 4XZ 0.00211 60 4YZ 0.00734 61 5 F 1S 1.99546 62 2S 0.97510 63 2PX 1.15350 64 2PY 1.14348 65 2PZ 0.99482 66 3S 0.88552 67 3PX 0.74134 68 3PY 0.73686 69 3PZ 0.66209 70 4XX 0.02925 71 4YY 0.02917 72 4ZZ 0.04205 73 4XY 0.00150 74 4XZ 0.00444 75 4YZ 0.00494 76 6 F 1S 1.99546 77 2S 0.97563 78 2PX 1.14354 79 2PY 0.96992 80 2PZ 1.18004 81 3S 0.88128 82 3PX 0.73135 83 3PY 0.64802 84 3PZ 0.75479 85 4XX 0.02987 86 4YY 0.04509 87 4ZZ 0.02765 88 4XY 0.00606 89 4XZ 0.00069 90 4YZ 0.00259 91 7 F 1S 1.99547 92 2S 0.97514 93 2PX 1.15003 94 2PY 1.10377 95 2PZ 1.03856 96 3S 0.88448 97 3PX 0.73851 98 3PY 0.71636 99 3PZ 0.68322 100 4XX 0.02944 101 4YY 0.03197 102 4ZZ 0.03760 103 4XY 0.00253 104 4XZ 0.00368 105 4YZ 0.00625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.029967 0.349445 -0.092547 -0.091436 0.247493 0.256263 2 C 0.349445 4.087071 0.481359 0.496592 -0.023916 -0.025787 3 O -0.092547 0.481359 8.446272 -0.072519 0.001660 0.000993 4 O -0.091436 0.496592 -0.072519 8.420281 0.000782 0.001696 5 F 0.247493 -0.023916 0.001660 0.000782 9.235502 -0.031187 6 F 0.256263 -0.025787 0.000993 0.001696 -0.031187 9.221525 7 F 0.249063 -0.024998 0.001980 0.000870 -0.030802 -0.031519 7 1 C 0.249063 2 C -0.024998 3 O 0.001980 4 O 0.000870 5 F -0.030802 6 F -0.031519 7 F 9.232414 Mulliken charges: 1 1 C 1.051753 2 C 0.660234 3 O -0.767199 4 O -0.756266 5 F -0.399532 6 F -0.391982 7 F -0.397008 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.051753 2 C 0.660234 3 O -0.767199 4 O -0.756266 5 F -0.399532 6 F -0.391982 7 F -0.397008 Electronic spatial extent (au): = 598.7494 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7128 Y= 0.1995 Z= -0.0343 Tot= 5.7164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1342 YY= -47.8521 ZZ= -37.8288 XY= 0.0626 XZ= -0.0017 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1958 YY= -1.9137 ZZ= 8.1096 XY= 0.0626 XZ= -0.0017 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.4987 YYY= -1.3274 ZZZ= -0.4854 XYY= 17.9334 XXY= -0.6843 XXZ= 0.1335 XZZ= 3.1325 YZZ= 1.6652 YYZ= 0.5673 XYZ= -0.0113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.7332 YYYY= -201.3108 ZZZZ= -94.1147 XXXY= 1.4781 XXXZ= -0.0843 YYYX= -0.8722 YYYZ= 0.0024 ZZZX= -0.5222 ZZZY= 0.0067 XXYY= -110.2997 XXZZ= -72.1808 YYZZ= -47.4568 XXYZ= -0.0165 YYXZ= 0.2524 ZZXY= 1.2962 N-N= 3.216978221462D+02 E-N=-1.901514598752D+03 KE= 5.223966919876D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -26.325933 37.189049 2 O -26.325492 37.188779 3 O -26.325470 37.189391 4 O -20.500422 29.148894 5 O -20.497537 29.149003 6 O -11.486336 16.025876 7 O -11.347867 16.013525 8 O -1.700168 3.330294 9 O -1.608418 3.824059 10 O -1.608031 3.822584 11 O -1.366228 2.495401 12 O -1.269738 2.763092 13 O -0.973090 2.632708 14 O -0.835946 2.295932 15 O -0.794317 2.736392 16 O -0.792686 2.761017 17 O -0.688800 2.973445 18 O -0.687445 3.074207 19 O -0.681725 2.852751 20 O -0.640055 3.315889 21 O -0.639525 3.334604 22 O -0.626740 3.447952 23 O -0.604512 2.465873 24 O -0.591820 2.359801 25 O -0.545937 1.769345 26 O -0.412860 2.413398 27 O -0.405803 2.422717 28 O -0.388433 2.202367 29 V 0.210842 2.061690 30 V 0.379398 2.650425 31 V 0.450270 2.330723 32 V 0.451522 2.735762 33 V 0.454559 3.569614 34 V 0.536385 2.143664 35 V 0.663631 2.051050 36 V 0.698521 2.325265 37 V 0.748497 2.351038 38 V 0.797191 2.385589 39 V 0.842539 2.682077 40 V 0.847617 2.335745 41 V 0.920266 2.447373 42 V 0.956286 3.141043 43 V 1.089361 2.371938 44 V 1.128949 2.897087 45 V 1.167085 3.017914 46 V 1.248937 3.617412 47 V 1.282123 3.154779 48 V 1.336623 3.406820 49 V 1.344259 3.407220 50 V 1.363149 3.794203 51 V 1.411560 3.427602 52 V 1.427404 3.473817 53 V 1.455045 3.760916 54 V 1.611913 4.250731 55 V 1.634177 3.447748 56 V 1.648828 4.403290 57 V 1.666955 2.893084 58 V 1.678654 3.760754 59 V 1.683104 3.927831 60 V 1.699946 3.548750 61 V 1.725936 2.967539 62 V 1.726456 2.823742 63 V 1.909735 3.384575 64 V 1.918769 3.291848 65 V 1.953986 2.880527 66 V 2.001505 2.955406 67 V 2.021185 3.127463 68 V 2.085913 3.174844 69 V 2.128604 2.863828 70 V 2.148900 2.883828 71 V 2.156163 2.843028 72 V 2.173878 3.321805 73 V 2.199898 3.490397 74 V 2.216031 3.287802 75 V 2.241299 3.299638 76 V 2.278360 3.249417 77 V 2.294443 3.286788 78 V 2.357128 3.638663 79 V 2.383711 3.775387 80 V 2.388617 3.579948 81 V 2.397055 4.208885 82 V 2.431206 4.206940 83 V 2.566702 3.805978 84 V 2.579690 3.858923 85 V 2.624514 3.855922 86 V 2.721361 4.095761 87 V 2.795710 4.059847 88 V 2.983104 4.576073 89 V 3.037673 3.993395 90 V 3.066354 4.560830 91 V 3.130907 4.141476 92 V 3.231642 4.866760 93 V 3.280869 4.885471 94 V 3.337262 5.310571 95 V 3.396598 5.839349 96 V 3.407988 5.507025 97 V 3.502546 5.298945 98 V 3.530597 5.462816 99 V 4.263906 10.301886 100 V 4.556786 10.052962 101 V 4.649980 11.961170 102 V 4.746552 11.563348 103 V 4.954964 10.879042 104 V 5.128591 12.335806 105 V 5.887461 14.806345 Total kinetic energy from orbitals= 5.223966919876D+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: Trifluoroacetate Storage needed: 33579 in NPA, 44479 in NBO ( 33554117 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99927 -11.40714 2 C 1 S Val( 2S) 0.86520 -0.26065 3 C 1 S Ryd( 3S) 0.00582 1.47162 4 C 1 S Ryd( 4S) 0.00054 4.69588 5 C 1 px Val( 2p) 0.90691 -0.07140 6 C 1 px Ryd( 3p) 0.00892 0.89339 7 C 1 py Val( 2p) 0.49849 0.06212 8 C 1 py Ryd( 3p) 0.01622 0.95398 9 C 1 pz Val( 2p) 0.49746 0.05383 10 C 1 pz Ryd( 3p) 0.01268 0.87435 11 C 1 dxy Ryd( 3d) 0.00336 2.61105 12 C 1 dxz Ryd( 3d) 0.00323 2.46618 13 C 1 dyz Ryd( 3d) 0.00468 2.56648 14 C 1 dx2y2 Ryd( 3d) 0.00430 2.56943 15 C 1 dz2 Ryd( 3d) 0.00437 2.58961 16 C 2 S Cor( 1S) 1.99948 -11.22690 17 C 2 S Val( 2S) 0.77554 -0.08632 18 C 2 S Ryd( 3S) 0.00569 1.59381 19 C 2 S Ryd( 4S) 0.00043 3.53834 20 C 2 px Val( 2p) 0.87582 0.02723 21 C 2 px Ryd( 3p) 0.00963 0.93770 22 C 2 py Val( 2p) 0.72245 0.16845 23 C 2 py Ryd( 3p) 0.02431 1.01076 24 C 2 pz Val( 2p) 0.69215 0.02074 25 C 2 pz Ryd( 3p) 0.00336 0.82360 26 C 2 dxy Ryd( 3d) 0.00316 2.94860 27 C 2 dxz Ryd( 3d) 0.00035 2.37167 28 C 2 dyz Ryd( 3d) 0.00381 2.75055 29 C 2 dx2y2 Ryd( 3d) 0.00471 3.18311 30 C 2 dz2 Ryd( 3d) 0.00065 2.84350 31 O 3 S Cor( 1S) 1.99980 -20.24758 32 O 3 S Val( 2S) 1.72670 -1.10419 33 O 3 S Ryd( 3S) 0.00051 2.24178 34 O 3 S Ryd( 4S) 0.00009 3.78455 35 O 3 px Val( 2p) 1.85848 -0.38961 36 O 3 px Ryd( 3p) 0.00170 1.53474 37 O 3 py Val( 2p) 1.62291 -0.36112 38 O 3 py Ryd( 3p) 0.00067 1.68695 39 O 3 pz Val( 2p) 1.64933 -0.31940 40 O 3 pz Ryd( 3p) 0.00132 1.35206 41 O 3 dxy Ryd( 3d) 0.00498 2.51369 42 O 3 dxz Ryd( 3d) 0.00112 2.15341 43 O 3 dyz Ryd( 3d) 0.00456 2.21819 44 O 3 dx2y2 Ryd( 3d) 0.00482 2.54947 45 O 3 dz2 Ryd( 3d) 0.00139 2.36975 46 O 4 S Cor( 1S) 1.99980 -20.24913 47 O 4 S Val( 2S) 1.72517 -1.10495 48 O 4 S Ryd( 3S) 0.00052 2.24615 49 O 4 S Ryd( 4S) 0.00011 3.75903 50 O 4 px Val( 2p) 1.84593 -0.39044 51 O 4 px Ryd( 3p) 0.00164 1.53670 52 O 4 py Val( 2p) 1.63995 -0.36612 53 O 4 py Ryd( 3p) 0.00074 1.68623 54 O 4 pz Val( 2p) 1.63381 -0.31615 55 O 4 pz Ryd( 3p) 0.00129 1.35100 56 O 4 dxy Ryd( 3d) 0.00519 2.55632 57 O 4 dxz Ryd( 3d) 0.00142 2.15648 58 O 4 dyz Ryd( 3d) 0.00431 2.21322 59 O 4 dx2y2 Ryd( 3d) 0.00469 2.50186 60 O 4 dz2 Ryd( 3d) 0.00140 2.35059 61 F 5 S Cor( 1S) 1.99993 -26.05443 62 F 5 S Val( 2S) 1.84829 -1.65902 63 F 5 S Ryd( 3S) 0.00051 2.61618 64 F 5 S Ryd( 4S) 0.00009 3.57381 65 F 5 px Val( 2p) 1.92558 -0.64427 66 F 5 px Ryd( 3p) 0.00084 1.77670 67 F 5 py Val( 2p) 1.90949 -0.64006 68 F 5 py Ryd( 3p) 0.00016 1.78077 69 F 5 pz Val( 2p) 1.74550 -0.60087 70 F 5 pz Ryd( 3p) 0.00021 1.98314 71 F 5 dxy Ryd( 3d) 0.00049 2.30354 72 F 5 dxz Ryd( 3d) 0.00136 2.57529 73 F 5 dyz Ryd( 3d) 0.00145 2.63462 74 F 5 dx2y2 Ryd( 3d) 0.00047 2.22868 75 F 5 dz2 Ryd( 3d) 0.00172 2.65792 76 F 6 S Cor( 1S) 1.99993 -26.05189 77 F 6 S Val( 2S) 1.84445 -1.65534 78 F 6 S Ryd( 3S) 0.00059 2.67161 79 F 6 S Ryd( 4S) 0.00011 3.69749 80 F 6 px Val( 2p) 1.91344 -0.63968 81 F 6 px Ryd( 3p) 0.00097 1.80592 82 F 6 py Val( 2p) 1.71656 -0.59468 83 F 6 py Ryd( 3p) 0.00024 2.07478 84 F 6 pz Val( 2p) 1.94957 -0.64910 85 F 6 pz Ryd( 3p) 0.00017 1.69486 86 F 6 dxy Ryd( 3d) 0.00168 2.70879 87 F 6 dxz Ryd( 3d) 0.00030 2.24518 88 F 6 dyz Ryd( 3d) 0.00135 2.33130 89 F 6 dx2y2 Ryd( 3d) 0.00161 2.65040 90 F 6 dz2 Ryd( 3d) 0.00062 2.44184 91 F 7 S Cor( 1S) 1.99993 -26.05342 92 F 7 S Val( 2S) 1.84731 -1.65787 93 F 7 S Ryd( 3S) 0.00054 2.59524 94 F 7 S Ryd( 4S) 0.00009 3.58872 95 F 7 px Val( 2p) 1.92143 -0.64262 96 F 7 px Ryd( 3p) 0.00087 1.78005 97 F 7 py Val( 2p) 1.86501 -0.62917 98 F 7 py Ryd( 3p) 0.00018 1.81772 99 F 7 pz Val( 2p) 1.79397 -0.61224 100 F 7 pz Ryd( 3p) 0.00020 1.94197 101 F 7 dxy Ryd( 3d) 0.00077 2.37635 102 F 7 dxz Ryd( 3d) 0.00113 2.51949 103 F 7 dyz Ryd( 3d) 0.00151 2.76473 104 F 7 dx2y2 Ryd( 3d) 0.00073 2.27312 105 F 7 dz2 Ryd( 3d) 0.00137 2.47225 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.16854 1.99927 2.76806 0.06413 4.83146 C 2 0.87848 1.99948 3.06596 0.05609 5.12152 O 3 -0.87838 1.99980 6.85741 0.02117 8.87838 O 4 -0.86596 1.99980 6.84486 0.02130 8.86596 F 5 -0.43607 1.99993 7.42886 0.00728 9.43607 F 6 -0.43159 1.99993 7.42402 0.00764 9.43159 F 7 -0.43502 1.99993 7.42772 0.00738 9.43502 ======================================================================= * Total * -1.00000 13.99812 41.81689 0.18498 56.00000 Natural Population -------------------------------------------------------- Core 13.99812 ( 99.9866% of 14) Valence 41.81689 ( 99.5640% of 42) Natural Minimal Basis 55.81502 ( 99.6697% of 56) Natural Rydberg Basis 0.18498 ( 0.3303% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.87)2p( 1.90)3S( 0.01)3p( 0.04)3d( 0.02) C 2 [core]2S( 0.78)2p( 2.29)3S( 0.01)3p( 0.04)3d( 0.01) O 3 [core]2S( 1.73)2p( 5.13)3d( 0.02) O 4 [core]2S( 1.73)2p( 5.12)3d( 0.02) F 5 [core]2S( 1.85)2p( 5.58)3d( 0.01) F 6 [core]2S( 1.84)2p( 5.58)3d( 0.01) F 7 [core]2S( 1.85)2p( 5.58)3d( 0.01) 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 55.11609 0.88391 7 7 0 14 1 2 0.43 2(2) 1.90 55.10296 0.89704 7 7 0 14 1 2 0.45 3(3) 1.90 55.11609 0.88391 7 7 0 14 1 2 0.43 4(1) 1.80 55.11609 0.88391 7 7 0 14 1 2 0.43 5(2) 1.80 55.10296 0.89704 7 7 0 14 1 2 0.45 6(3) 1.80 55.11609 0.88391 7 7 0 14 1 2 0.43 7(1) 1.70 55.11609 0.88391 7 7 0 14 1 2 0.43 8(2) 1.70 55.10296 0.89704 7 7 0 14 1 2 0.45 9(3) 1.70 55.11609 0.88391 7 7 0 14 1 2 0.43 10(1) 1.60 54.76547 1.23453 7 6 0 15 0 2 0.45 11(2) 1.60 54.76547 1.23453 7 6 0 15 0 2 0.45 12(1) 1.50 53.35509 2.64491 7 3 0 18 0 5 0.82 13(2) 1.50 53.35509 2.64491 7 3 0 18 0 5 0.82 14(1) 1.90 55.11609 0.88391 7 7 0 14 1 2 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99813 ( 99.987% of 14) Valence Lewis 41.11796 ( 97.900% of 42) ================== ============================ Total Lewis 55.11609 ( 98.422% of 56) ----------------------------------------------------- Valence non-Lewis 0.76306 ( 1.363% of 56) Rydberg non-Lewis 0.12086 ( 0.216% of 56) ================== ============================ Total non-Lewis 0.88391 ( 1.578% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99021) BD ( 1) C 1 - C 2 ( 54.64%) 0.7392* C 1 s( 35.09%)p 1.84( 64.74%)d 0.00( 0.16%) -0.0001 -0.5918 -0.0245 -0.0098 0.8043 -0.0064 -0.0189 0.0007 0.0105 -0.0003 0.0009 -0.0006 0.0000 -0.0359 0.0182 ( 45.36%) 0.6735* C 2 s( 29.81%)p 2.35( 69.98%)d 0.01( 0.21%) 0.0000 -0.5447 -0.0379 -0.0056 -0.8363 0.0070 -0.0196 0.0000 0.0029 -0.0003 -0.0013 -0.0002 0.0000 -0.0408 0.0204 2. (1.99303) BD ( 1) C 1 - F 5 ( 24.49%) 0.4949* C 1 s( 21.43%)p 3.63( 77.89%)d 0.03( 0.68%) -0.0001 0.4624 -0.0193 -0.0100 0.3210 0.0207 -0.3435 -0.0123 0.7459 0.0306 -0.0207 0.0447 -0.0475 0.0016 0.0457 ( 75.51%) 0.8689* F 5 s( 30.17%)p 2.31( 69.69%)d 0.00( 0.13%) 0.0000 0.5493 0.0020 -0.0013 -0.3011 -0.0036 0.3271 0.0019 -0.7066 -0.0044 -0.0088 0.0190 -0.0210 -0.0011 0.0214 3. (1.99370) BD ( 1) C 1 - F 6 ( 24.62%) 0.4962* C 1 s( 21.98%)p 3.52( 77.34%)d 0.03( 0.68%) -0.0001 0.4682 -0.0224 -0.0085 0.3626 0.0209 0.7967 0.0311 -0.0762 -0.0033 0.0552 -0.0051 -0.0111 -0.0430 -0.0418 ( 75.38%) 0.8682* F 6 s( 30.84%)p 2.24( 69.03%)d 0.00( 0.13%) 0.0000 0.5553 0.0029 -0.0012 -0.3422 -0.0035 -0.7536 -0.0047 0.0724 0.0005 0.0231 -0.0022 -0.0050 -0.0215 -0.0172 4. (1.99325) BD ( 1) C 1 - F 7 ( 24.54%) 0.4953* C 1 s( 21.59%)p 3.60( 77.74%)d 0.03( 0.68%) -0.0001 0.4641 -0.0202 -0.0099 0.3370 0.0210 -0.4857 -0.0178 -0.6530 -0.0272 -0.0309 -0.0411 0.0586 -0.0082 0.0248 ( 75.46%) 0.8687* F 7 s( 30.33%)p 2.29( 69.54%)d 0.00( 0.13%) 0.0000 0.5507 0.0021 -0.0013 -0.3167 -0.0036 0.4613 0.0027 0.6182 0.0039 -0.0131 -0.0175 0.0260 -0.0056 0.0123 5. (1.99644) BD ( 1) C 2 - O 3 ( 34.03%) 0.5834* C 2 s( 34.85%)p 1.86( 64.97%)d 0.01( 0.18%) -0.0002 0.5898 -0.0226 -0.0060 -0.3655 -0.0429 -0.7153 -0.0498 -0.0090 0.0009 0.0277 0.0002 0.0020 -0.0303 -0.0117 ( 65.97%) 0.8122* O 3 s( 38.89%)p 1.56( 60.71%)d 0.01( 0.41%) 0.0000 0.6235 -0.0074 0.0032 0.2899 0.0021 0.7220 0.0120 -0.0403 0.0000 0.0406 -0.0010 -0.0024 -0.0394 -0.0297 6. (1.99726) BD ( 1) C 2 - O 4 ( 34.03%) 0.5833* C 2 s( 35.20%)p 1.84( 64.62%)d 0.01( 0.18%) -0.0002 0.5927 -0.0248 -0.0063 -0.4005 -0.0437 0.6937 0.0498 -0.0131 0.0012 -0.0316 0.0004 -0.0004 -0.0270 -0.0110 ( 65.97%) 0.8122* O 4 s( 39.21%)p 1.54( 60.38%)d 0.01( 0.41%) 0.0000 0.6261 -0.0070 0.0035 0.3324 0.0032 -0.7020 -0.0116 -0.0206 0.0000 -0.0451 -0.0007 0.0013 -0.0348 -0.0296 7. (1.99069) BD ( 2) C 2 - O 4 ( 21.29%) 0.4614* C 2 s( 0.02%)p99.99( 99.59%)d18.43( 0.39%) 0.0000 0.0145 -0.0012 -0.0006 -0.0060 -0.0019 0.0028 0.0005 0.9962 -0.0583 0.0003 -0.0202 0.0593 -0.0011 0.0001 ( 78.71%) 0.8872* O 4 s( 0.01%)p99.99( 99.65%)d26.48( 0.34%) 0.0000 0.0113 0.0002 0.0002 0.0154 -0.0002 -0.0118 -0.0002 0.9981 -0.0031 -0.0012 0.0281 -0.0507 -0.0003 -0.0011 8. (1.99927) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99948) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99980) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99980) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99993) CR ( 1) F 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 1) F 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 14. (1.99993) CR ( 1) F 7 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.98036) LP ( 1) O 3 s( 60.98%)p 0.64( 38.97%)d 0.00( 0.05%) -0.0004 0.7809 0.0031 -0.0020 -0.2523 -0.0024 -0.5710 -0.0054 0.0020 0.0000 -0.0143 0.0001 0.0001 0.0136 0.0094 16. (1.90761) LP ( 2) O 3 s( 0.03%)p99.99( 99.75%)d 8.15( 0.22%) -0.0001 0.0164 0.0003 0.0011 0.9216 -0.0039 -0.3847 -0.0008 -0.0098 -0.0001 0.0322 -0.0003 -0.0004 0.0342 -0.0014 17. (1.65463) LP ( 3) O 3 s( 0.06%)p99.99( 99.60%)d 5.99( 0.34%) 0.0000 0.0238 0.0001 0.0002 0.0212 -0.0003 0.0266 0.0004 0.9974 -0.0078 0.0020 0.0254 0.0523 -0.0011 -0.0017 18. (1.98025) LP ( 1) O 4 s( 60.73%)p 0.65( 39.22%)d 0.00( 0.05%) -0.0005 0.7793 0.0029 -0.0021 -0.2731 -0.0026 0.5635 0.0050 0.0021 0.0000 0.0154 0.0001 -0.0001 0.0124 0.0096 19. (1.90981) LP ( 2) O 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) -0.0001 0.0043 0.0001 0.0007 0.9012 -0.0029 0.4308 0.0008 -0.0089 0.0000 -0.0287 -0.0004 0.0003 0.0373 -0.0008 20. (1.98927) LP ( 1) F 5 s( 69.81%)p 0.43( 30.18%)d 0.00( 0.01%) -0.0002 0.8355 -0.0020 0.0006 0.1995 -0.0009 -0.2151 0.0015 0.4644 -0.0030 0.0025 -0.0057 0.0063 0.0003 -0.0062 21. (1.96666) LP ( 2) F 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0012 0.0002 0.0020 0.9304 -0.0009 0.2057 0.0000 -0.3021 0.0002 0.0081 -0.0182 -0.0084 -0.0106 0.0115 22. (1.95540) LP ( 3) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0002 0.0005 -0.0002 -0.0557 -0.0004 0.8964 -0.0015 0.4389 -0.0007 -0.0103 -0.0034 -0.0157 -0.0093 -0.0175 23. (1.98907) LP ( 1) F 6 s( 69.15%)p 0.45( 30.84%)d 0.00( 0.01%) -0.0002 0.8315 -0.0025 0.0006 0.2250 -0.0005 0.5055 -0.0032 -0.0475 0.0003 -0.0066 0.0006 0.0015 0.0065 0.0056 24. (1.96612) LP ( 2) F 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0034 -0.0013 0.0012 0.9119 -0.0014 -0.4080 0.0011 0.0368 -0.0002 -0.0186 0.0018 -0.0019 -0.0193 -0.0013 25. (1.95331) LP ( 3) F 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0009 0.0002 -0.0001 -0.0020 -0.0001 -0.0941 0.0001 -0.9952 0.0011 0.0012 0.0118 0.0251 -0.0024 -0.0041 26. (1.98920) LP ( 1) F 7 s( 69.66%)p 0.44( 30.33%)d 0.00( 0.01%) -0.0002 0.8346 -0.0021 0.0006 0.2092 -0.0008 -0.3059 0.0020 -0.4074 0.0026 0.0037 0.0052 -0.0079 0.0017 -0.0035 27. (1.96680) LP ( 2) F 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0001 -0.0001 0.0019 0.9233 -0.0011 0.2715 -0.0001 0.2703 -0.0004 0.0114 0.0157 0.0101 -0.0129 0.0085 28. (1.95490) LP ( 3) F 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0013 0.0007 -0.0002 -0.0515 -0.0005 0.7867 -0.0012 -0.6146 0.0009 -0.0096 0.0058 0.0063 -0.0117 -0.0214 29. (0.01831) RY*( 1) C 1 s( 0.05%)p99.99( 90.91%)d99.99( 9.04%) 0.0000 0.0021 0.0210 -0.0055 0.0051 -0.0510 0.0642 -0.9499 0.0002 -0.0023 -0.1246 -0.0012 0.0818 0.1339 0.2242 30. (0.01517) RY*( 2) C 1 s( 0.07%)p99.99( 85.55%)d99.99( 14.38%) 0.0000 0.0017 0.0255 -0.0023 0.0037 -0.0466 -0.0001 0.0009 -0.0735 0.9208 0.0013 0.1294 -0.3397 0.0606 0.0894 31. (0.01252) RY*( 3) C 1 s( 23.90%)p 2.78( 66.55%)d 0.40( 9.55%) 0.0000 0.0342 0.4850 -0.0512 0.0481 -0.8107 -0.0028 0.0569 0.0039 -0.0514 -0.0134 0.0025 0.0141 0.2630 -0.1609 32. (0.00298) RY*( 4) C 1 s( 44.73%)p 0.06( 2.53%)d 1.18( 52.75%) 0.0000 0.0010 0.6458 -0.1737 -0.0136 0.1412 0.0152 0.0686 -0.0019 -0.0139 0.0618 -0.0323 0.0427 -0.4661 0.5509 33. (0.00273) RY*( 5) C 1 s( 0.06%)p80.38( 4.84%)d99.99( 95.10%) 0.0000 0.0006 0.0245 0.0004 -0.0011 0.0021 0.0003 0.0021 0.0150 0.2194 -0.0004 0.5869 0.7453 -0.1471 -0.1716 34. (0.00271) RY*( 6) C 1 s( 2.81%)p 1.52( 4.27%)d33.03( 92.91%) 0.0000 0.0022 0.1623 -0.0421 -0.0062 0.0189 -0.0298 -0.2036 -0.0002 -0.0012 -0.3612 -0.0001 -0.2632 -0.5882 -0.6192 35. (0.00157) RY*( 7) C 1 s( 0.28%)p18.77( 5.29%)d99.99( 94.43%) 0.0000 0.0002 -0.0099 0.0522 0.0061 0.0343 0.0757 0.2143 0.0002 0.0009 -0.9183 0.0006 0.0906 0.1844 0.2426 36. (0.00123) RY*( 8) C 1 s( 0.02%)p99.99( 10.51%)d99.99( 89.48%) 0.0000 0.0000 0.0042 0.0116 0.0021 0.0129 -0.0003 -0.0010 -0.0753 -0.3150 0.0037 0.7961 -0.4869 0.0751 0.1350 37. (0.00044) RY*( 9) C 1 s( 43.97%)p 0.61( 27.00%)d 0.66( 29.03%) 0.0000 -0.0048 0.5604 0.3545 0.0485 0.5164 -0.0060 -0.0298 0.0019 0.0114 0.0373 -0.0041 -0.0004 0.4472 -0.2982 38. (0.00013) RY*(10) C 1 s( 84.03%)p 0.06( 4.83%)d 0.13( 11.14%) 0.0000 0.0122 -0.0601 0.9146 -0.0002 -0.2197 -0.0020 0.0005 0.0003 -0.0038 0.0314 -0.0145 -0.0027 -0.2855 0.1693 39. (0.02306) RY*( 1) C 2 s( 0.03%)p99.99( 98.35%)d59.77( 1.62%) 0.0000 0.0030 0.0162 0.0005 -0.0046 0.0450 0.0751 -0.9878 0.0004 -0.0001 0.1273 0.0000 -0.0019 0.0061 -0.0024 40. (0.01213) RY*( 2) C 2 s( 26.51%)p 2.26( 59.96%)d 0.51( 13.53%) 0.0000 0.0493 0.5114 -0.0335 -0.0676 0.7698 -0.0040 0.0485 0.0013 -0.0030 0.0197 -0.0031 -0.0031 0.3627 -0.0582 41. (0.00625) RY*( 3) C 2 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 -0.0016 0.0046 -0.0013 0.0009 0.0035 0.0021 0.0000 -0.0608 -0.0080 0.0123 -0.0472 0.9969 -0.0060 -0.0004 42. (0.00290) RY*( 4) C 2 s( 21.38%)p 0.10( 2.09%)d 3.58( 76.53%) 0.0000 0.0004 0.4025 -0.2275 0.0277 0.1390 0.0032 0.0087 -0.0012 -0.0271 0.0093 0.0057 -0.0080 -0.8737 0.0418 43. (0.00220) RY*( 5) C 2 s( 0.26%)p 7.53( 1.93%)d99.99( 97.81%) 0.0000 -0.0004 0.0164 0.0480 -0.0035 -0.0426 0.0324 0.1283 0.0002 0.0007 0.9889 0.0007 -0.0121 0.0001 -0.0016 44. (0.00103) RY*( 6) C 2 s( 0.44%)p99.99( 98.73%)d 1.90( 0.83%) 0.0000 -0.0011 0.0417 0.0516 -0.0032 -0.0435 -0.0001 -0.0015 -0.0587 -0.9909 -0.0043 -0.0851 -0.0153 0.0289 -0.0038 45. (0.00054) RY*( 7) C 2 s( 70.54%)p 0.38( 27.16%)d 0.03( 2.30%) 0.0000 -0.0190 0.7155 0.4395 -0.0329 -0.5143 -0.0011 -0.0176 0.0055 0.0754 -0.0531 0.0441 0.0036 0.1311 0.0324 46. (0.00013) RY*( 8) C 2 s( 80.41%)p 0.13( 10.80%)d 0.11( 8.79%) 0.0000 0.0148 -0.2411 0.8636 0.0106 0.3281 -0.0006 0.0066 0.0011 0.0121 -0.0246 0.0018 -0.0001 -0.2873 -0.0689 47. (0.00013) RY*( 9) C 2 s( 0.11%)p 8.45( 0.89%)d99.99( 99.00%) 0.0000 -0.0032 0.0305 0.0109 -0.0012 -0.0270 0.0000 -0.0007 -0.0120 0.0897 -0.0021 -0.9902 -0.0470 -0.0060 -0.0850 48. (0.00003) RY*(10) C 2 s( 0.44%)p 1.31( 0.57%)d99.99( 98.99%) 49. (0.00219) RY*( 1) O 3 s( 3.34%)p26.09( 87.26%)d 2.81( 9.40%) 0.0000 -0.0065 0.1498 0.1046 -0.0170 -0.8631 -0.0092 0.3565 -0.0001 0.0086 0.3050 -0.0064 -0.0002 -0.0245 -0.0180 50. (0.00126) RY*( 2) O 3 s( 0.02%)p99.99( 96.86%)d99.99( 3.12%) 0.0000 -0.0002 0.0121 0.0050 -0.0005 -0.0090 0.0000 -0.0044 -0.0164 -0.9840 0.0029 0.1513 0.0909 0.0032 -0.0035 51. (0.00057) RY*( 3) O 3 s( 68.72%)p 0.29( 19.67%)d 0.17( 11.61%) 0.0000 -0.0039 0.8286 0.0251 -0.0062 0.0736 -0.0064 -0.4371 0.0000 0.0119 0.2856 0.0036 -0.0069 -0.1808 -0.0421 52. (0.00014) RY*( 4) O 3 s( 15.26%)p 2.09( 31.96%)d 3.46( 52.78%) 0.0000 -0.0155 -0.0223 0.3897 -0.0017 0.3251 -0.0514 0.4595 0.0005 -0.0058 0.1937 -0.0065 -0.0039 -0.6795 -0.1687 53. (0.00005) RY*( 5) O 3 s( 9.49%)p 0.55( 5.20%)d 8.99( 85.31%) 54. (0.00002) RY*( 6) O 3 s( 75.02%)p 0.21( 15.45%)d 0.13( 9.54%) 55. (0.00003) RY*( 7) O 3 s( 10.30%)p 1.49( 15.36%)d 7.21( 74.33%) 56. (0.00002) RY*( 8) O 3 s( 0.11%)p12.36( 1.33%)d99.99( 98.56%) 57. (0.00001) RY*( 9) O 3 s( 17.74%)p 1.43( 25.38%)d 3.21( 56.88%) 58. (0.00000) RY*(10) O 3 s( 0.05%)p55.35( 2.50%)d99.99( 97.45%) 59. (0.00224) RY*( 1) O 4 s( 4.38%)p19.63( 86.04%)d 2.19( 9.58%) 0.0000 -0.0060 0.1818 0.1037 -0.0171 -0.8398 0.0075 -0.3932 0.0000 0.0094 -0.3058 -0.0066 0.0008 0.0308 -0.0362 60. (0.00126) RY*( 2) O 4 s( 0.02%)p99.99( 96.62%)d99.99( 3.36%) 0.0000 0.0000 0.0126 0.0065 -0.0003 -0.0091 -0.0001 0.0033 -0.0120 -0.9828 -0.0027 0.1620 -0.0857 0.0029 -0.0037 61. (0.00059) RY*( 3) O 4 s( 65.05%)p 0.33( 21.52%)d 0.21( 13.43%) 0.0000 -0.0040 0.8066 -0.0026 -0.0077 0.0766 0.0064 0.4572 0.0001 0.0113 -0.3340 0.0022 0.0081 -0.1506 0.0008 62. (0.00013) RY*( 4) O 4 s( 20.65%)p 1.63( 33.72%)d 2.21( 45.63%) 0.0000 -0.0155 0.0217 0.4537 -0.0061 0.3524 0.0493 -0.4588 0.0001 -0.0022 -0.2371 -0.0037 -0.0004 -0.5784 -0.2560 63. (0.00005) RY*( 5) O 4 s( 6.16%)p 0.70( 4.30%)d14.53( 89.54%) 64. (0.00003) RY*( 6) O 4 s( 41.82%)p 1.14( 47.63%)d 0.25( 10.55%) 65. (0.00002) RY*( 7) O 4 s( 50.06%)p 0.11( 5.71%)d 0.88( 44.23%) 66. (0.00001) RY*( 8) O 4 s( 0.03%)p34.20( 0.97%)d99.99( 99.00%) 67. (0.00001) RY*( 9) O 4 s( 0.03%)p99.99( 2.73%)d99.99( 97.25%) 68. (0.00001) RY*(10) O 4 s( 11.84%)p 0.15( 1.74%)d 7.30( 86.42%) 69. (0.00103) RY*( 1) F 5 s( 27.85%)p 2.48( 68.97%)d 0.11( 3.18%) 0.0000 -0.0041 0.5157 -0.1117 0.0018 -0.8286 -0.0042 0.0139 0.0089 -0.0535 0.0046 0.0802 -0.0913 -0.0433 0.1229 70. (0.00051) RY*( 2) F 5 s( 44.67%)p 0.99( 44.26%)d 0.25( 11.07%) 0.0000 -0.0037 0.6253 0.2359 0.0085 0.4172 -0.0031 0.2414 0.0060 -0.4584 -0.1299 0.2054 -0.1281 0.1870 0.0175 71. (0.00016) RY*( 3) F 5 s( 0.33%)p99.99( 85.47%)d42.72( 14.19%) 0.0000 -0.0005 -0.0378 0.0435 0.0028 -0.0263 0.0044 -0.8291 0.0017 -0.4082 -0.1783 -0.0163 0.1921 0.2094 0.1706 72. (0.00008) RY*( 4) F 5 s( 18.77%)p 0.41( 7.78%)d 3.91( 73.45%) 73. (0.00005) RY*( 5) F 5 s( 0.34%)p38.52( 13.17%)d99.99( 86.49%) 74. (0.00003) RY*( 6) F 5 s( 60.43%)p 0.06( 3.92%)d 0.59( 35.66%) 75. (0.00001) RY*( 7) F 5 s( 7.27%)p 0.10( 0.70%)d12.66( 92.03%) 76. (0.00001) RY*( 8) F 5 s( 5.53%)p 0.22( 1.22%)d16.85( 93.24%) 77. (0.00001) RY*( 9) F 5 s( 27.20%)p 2.64( 71.89%)d 0.03( 0.91%) 78. (0.00000) RY*(10) F 5 s( 7.63%)p 0.38( 2.89%)d11.73( 89.48%) 79. (0.00124) RY*( 1) F 6 s( 29.49%)p 2.31( 68.22%)d 0.08( 2.30%) 0.0000 -0.0034 0.5403 -0.0539 0.0037 -0.8258 0.0091 -0.0061 -0.0006 -0.0107 0.0973 -0.0140 -0.0190 -0.0865 -0.0738 80. (0.00049) RY*( 2) F 6 s( 39.56%)p 1.28( 50.74%)d 0.25( 9.70%) 0.0000 -0.0044 0.5905 0.2167 0.0105 0.4214 0.0072 -0.5717 -0.0005 0.0523 0.2691 -0.0123 -0.0279 0.0075 -0.1535 81. (0.00019) RY*( 3) F 6 s( 0.05%)p99.99( 83.90%)d99.99( 16.06%) 0.0000 -0.0002 -0.0044 0.0208 0.0005 -0.0168 -0.0006 0.0852 -0.0072 0.9118 0.0281 0.1196 -0.3734 0.0363 0.0689 82. (0.00009) RY*( 4) F 6 s( 62.49%)p 0.08( 4.99%)d 0.52( 32.52%) 83. (0.00005) RY*( 5) F 6 s( 0.01%)p 1.00( 15.84%)d 5.31( 84.16%) 84. (0.00006) RY*( 6) F 6 s( 28.00%)p 0.02( 0.60%)d 2.55( 71.40%) 85. (0.00001) RY*( 7) F 6 s( 0.03%)p 7.75( 0.26%)d99.99( 99.71%) 86. (0.00001) RY*( 8) F 6 s( 26.57%)p 2.75( 73.10%)d 0.01( 0.33%) 87. (0.00001) RY*( 9) F 6 s( 8.14%)p 0.21( 1.69%)d11.08( 90.18%) 88. (0.00001) RY*(10) F 6 s( 5.68%)p 0.17( 0.96%)d16.45( 93.37%) 89. (0.00110) RY*( 1) F 7 s( 29.87%)p 2.25( 67.30%)d 0.09( 2.83%) 0.0000 -0.0039 0.5386 -0.0925 0.0024 -0.8193 -0.0060 0.0282 -0.0075 0.0303 -0.0155 -0.0902 0.1138 -0.0467 0.0693 90. (0.00051) RY*( 2) F 7 s( 42.45%)p 1.11( 46.92%)d 0.25( 10.63%) 0.0000 -0.0037 0.6095 0.2303 0.0088 0.4324 -0.0042 0.3405 -0.0050 0.4076 -0.1805 -0.1620 0.1514 0.1532 -0.0327 91. (0.00016) RY*( 3) F 7 s( 0.25%)p99.99( 84.05%)d61.73( 15.70%) 0.0000 -0.0007 -0.0315 0.0394 0.0027 -0.0342 0.0042 -0.7169 -0.0033 0.5703 -0.1787 0.0542 -0.0849 0.2232 0.2551 92. (0.00009) RY*( 4) F 7 s( 24.63%)p 0.30( 7.35%)d 2.76( 68.02%) 93. (0.00005) RY*( 5) F 7 s( 0.27%)p52.94( 14.32%)d99.99( 85.41%) 94. (0.00003) RY*( 6) F 7 s( 63.41%)p 0.01( 0.72%)d 0.57( 35.86%) 95. (0.00001) RY*( 7) F 7 s( 4.58%)p 0.20( 0.89%)d20.65( 94.53%) 96. (0.00001) RY*( 8) F 7 s( 5.16%)p 0.25( 1.28%)d18.13( 93.56%) 97. (0.00001) RY*( 9) F 7 s( 25.65%)p 2.90( 74.30%)d 0.00( 0.06%) 98. (0.00001) RY*(10) F 7 s( 3.75%)p 0.84( 3.14%)d24.85( 93.11%) 99. (0.11507) BD*( 1) C 1 - C 2 ( 45.36%) 0.6735* C 1 s( 35.09%)p 1.84( 64.74%)d 0.00( 0.16%) 0.0001 0.5918 0.0245 0.0098 -0.8043 0.0064 0.0189 -0.0007 -0.0105 0.0003 -0.0009 0.0006 0.0000 0.0359 -0.0182 ( 54.64%) -0.7392* C 2 s( 29.81%)p 2.35( 69.98%)d 0.01( 0.21%) 0.0000 0.5447 0.0379 0.0056 0.8363 -0.0070 0.0196 0.0000 -0.0029 0.0003 0.0013 0.0002 0.0000 0.0408 -0.0204 100. (0.07374) BD*( 1) C 1 - F 5 ( 75.51%) 0.8689* C 1 s( 21.43%)p 3.63( 77.89%)d 0.03( 0.68%) -0.0001 0.4624 -0.0193 -0.0100 0.3210 0.0207 -0.3435 -0.0123 0.7459 0.0306 -0.0207 0.0447 -0.0475 0.0016 0.0457 ( 24.49%) -0.4949* F 5 s( 30.17%)p 2.31( 69.69%)d 0.00( 0.13%) 0.0000 0.5493 0.0020 -0.0013 -0.3011 -0.0036 0.3271 0.0019 -0.7066 -0.0044 -0.0088 0.0190 -0.0210 -0.0011 0.0214 101. (0.07359) BD*( 1) C 1 - F 6 ( 75.38%) 0.8682* C 1 s( 21.98%)p 3.52( 77.34%)d 0.03( 0.68%) -0.0001 0.4682 -0.0224 -0.0085 0.3626 0.0209 0.7967 0.0311 -0.0762 -0.0033 0.0552 -0.0051 -0.0111 -0.0430 -0.0418 ( 24.62%) -0.4962* F 6 s( 30.84%)p 2.24( 69.03%)d 0.00( 0.13%) 0.0000 0.5553 0.0029 -0.0012 -0.3422 -0.0035 -0.7536 -0.0047 0.0724 0.0005 0.0231 -0.0022 -0.0050 -0.0215 -0.0172 102. (0.07349) BD*( 1) C 1 - F 7 ( 75.46%) 0.8687* C 1 s( 21.59%)p 3.60( 77.74%)d 0.03( 0.68%) -0.0001 0.4641 -0.0202 -0.0099 0.3370 0.0210 -0.4857 -0.0178 -0.6530 -0.0272 -0.0309 -0.0411 0.0586 -0.0082 0.0248 ( 24.54%) -0.4953* F 7 s( 30.33%)p 2.29( 69.54%)d 0.00( 0.13%) 0.0000 0.5507 0.0021 -0.0013 -0.3167 -0.0036 0.4613 0.0027 0.6182 0.0039 -0.0131 -0.0175 0.0260 -0.0056 0.0123 103. (0.04303) BD*( 1) C 2 - O 3 ( 65.97%) 0.8122* C 2 s( 34.85%)p 1.86( 64.97%)d 0.01( 0.18%) -0.0002 0.5898 -0.0226 -0.0060 -0.3655 -0.0429 -0.7153 -0.0498 -0.0090 0.0009 0.0277 0.0002 0.0020 -0.0303 -0.0117 ( 34.03%) -0.5834* O 3 s( 38.89%)p 1.56( 60.71%)d 0.01( 0.41%) 0.0000 0.6235 -0.0074 0.0032 0.2899 0.0021 0.7220 0.0120 -0.0403 0.0000 0.0406 -0.0010 -0.0024 -0.0394 -0.0297 104. (0.04313) BD*( 1) C 2 - O 4 ( 65.97%) 0.8122* C 2 s( 35.20%)p 1.84( 64.62%)d 0.01( 0.18%) -0.0002 0.5927 -0.0248 -0.0063 -0.4005 -0.0437 0.6937 0.0498 -0.0131 0.0012 -0.0316 0.0004 -0.0004 -0.0270 -0.0110 ( 34.03%) -0.5833* O 4 s( 39.21%)p 1.54( 60.38%)d 0.01( 0.41%) 0.0000 0.6261 -0.0070 0.0035 0.3324 0.0032 -0.7020 -0.0116 -0.0206 0.0000 -0.0451 -0.0007 0.0013 -0.0348 -0.0296 105. (0.34100) BD*( 2) C 2 - O 4 ( 78.71%) 0.8872* C 2 s( 0.02%)p99.99( 99.59%)d18.43( 0.39%) 0.0000 0.0145 -0.0012 -0.0006 -0.0060 -0.0019 0.0028 0.0005 0.9962 -0.0583 0.0003 -0.0202 0.0593 -0.0011 0.0001 ( 21.29%) -0.4614* O 4 s( 0.01%)p99.99( 99.65%)d26.48( 0.34%) 0.0000 0.0113 0.0002 0.0002 0.0154 -0.0002 -0.0118 -0.0002 0.9981 -0.0031 -0.0012 0.0281 -0.0507 -0.0003 -0.0011 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 90.3 180.1 90.7 178.7 1.5 90.2 1.4 1.3 5. BD ( 1) C 2 - O 3 89.7 247.5 90.5 241.9 5.7 92.9 68.3 2.7 6. BD ( 1) C 2 - O 4 89.7 115.8 90.8 120.9 5.2 91.5 295.2 1.3 7. BD ( 2) C 2 - O 4 89.7 115.8 0.5 157.3 89.3 1.1 321.6 89.3 15. LP ( 1) O 3 -- -- 89.8 246.2 -- -- -- -- 16. LP ( 2) O 3 -- -- 90.6 337.2 -- -- -- -- 17. LP ( 3) O 3 -- -- 2.0 52.1 -- -- -- -- 18. LP ( 1) O 4 -- -- 89.8 115.9 -- -- -- -- 19. LP ( 2) O 4 -- -- 90.5 25.7 -- -- -- -- 20. LP ( 1) F 5 -- -- 32.3 312.9 -- -- -- -- 21. LP ( 2) F 5 -- -- 107.6 12.5 -- -- -- -- 22. LP ( 3) F 5 -- -- 64.0 93.6 -- -- -- -- 23. LP ( 1) F 6 -- -- 94.9 65.9 -- -- -- -- 24. LP ( 2) F 6 -- -- 87.9 335.9 -- -- -- -- 25. LP ( 3) F 6 -- -- 174.6 268.7 -- -- -- -- 26. LP ( 1) F 7 -- -- 137.7 304.4 -- -- -- -- 27. LP ( 2) F 7 -- -- 74.3 16.4 -- -- -- -- 28. LP ( 3) F 7 -- -- 127.9 93.8 -- -- -- -- 99. BD*( 1) C 1 - C 2 90.3 180.1 90.7 178.7 1.5 90.2 1.4 1.3 105. BD*( 2) C 2 - O 4 89.7 115.8 0.5 157.3 89.3 1.1 321.6 89.3 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 / 49. RY*( 1) O 3 2.58 2.61 0.074 1. BD ( 1) C 1 - C 2 / 59. RY*( 1) O 4 2.52 2.64 0.073 1. BD ( 1) C 1 - C 2 / 69. RY*( 1) F 5 0.83 3.04 0.045 1. BD ( 1) C 1 - C 2 / 79. RY*( 1) F 6 0.90 3.12 0.047 1. BD ( 1) C 1 - C 2 / 89. RY*( 1) F 7 0.83 3.06 0.045 1. BD ( 1) C 1 - C 2 /100. BD*( 1) C 1 - F 5 0.78 1.35 0.029 1. BD ( 1) C 1 - C 2 /101. BD*( 1) C 1 - F 6 0.75 1.37 0.029 1. BD ( 1) C 1 - C 2 /102. BD*( 1) C 1 - F 7 0.76 1.36 0.029 2. BD ( 1) C 1 - F 5 / 30. RY*( 2) C 1 0.91 2.46 0.042 2. BD ( 1) C 1 - F 5 /101. BD*( 1) C 1 - F 6 2.43 1.80 0.060 2. BD ( 1) C 1 - F 5 /102. BD*( 1) C 1 - F 7 2.40 1.79 0.059 2. BD ( 1) C 1 - F 5 /104. BD*( 1) C 2 - O 4 0.57 2.17 0.032 2. BD ( 1) C 1 - F 5 /105. BD*( 2) C 2 - O 4 1.01 1.49 0.038 3. BD ( 1) C 1 - F 6 / 29. RY*( 1) C 1 1.22 2.44 0.049 3. BD ( 1) C 1 - F 6 /100. BD*( 1) C 1 - F 5 2.42 1.80 0.060 3. BD ( 1) C 1 - F 6 /102. BD*( 1) C 1 - F 7 2.43 1.80 0.060 3. BD ( 1) C 1 - F 6 /103. BD*( 1) C 2 - O 3 1.06 2.19 0.043 4. BD ( 1) C 1 - F 7 / 30. RY*( 2) C 1 0.79 2.46 0.040 4. BD ( 1) C 1 - F 7 /100. BD*( 1) C 1 - F 5 2.39 1.79 0.059 4. BD ( 1) C 1 - F 7 /101. BD*( 1) C 1 - F 6 2.44 1.80 0.060 4. BD ( 1) C 1 - F 7 /104. BD*( 1) C 2 - O 4 0.74 2.18 0.036 4. BD ( 1) C 1 - F 7 /105. BD*( 2) C 2 - O 4 0.73 1.49 0.032 5. BD ( 1) C 2 - O 3 / 29. RY*( 1) C 1 0.57 2.39 0.033 5. BD ( 1) C 2 - O 3 / 31. RY*( 3) C 1 0.59 2.34 0.033 5. BD ( 1) C 2 - O 3 / 39. RY*( 1) C 2 0.94 2.30 0.042 5. BD ( 1) C 2 - O 3 /101. BD*( 1) C 1 - F 6 1.30 1.76 0.043 5. BD ( 1) C 2 - O 3 /104. BD*( 1) C 2 - O 4 0.83 2.13 0.038 6. BD ( 1) C 2 - O 4 / 29. RY*( 1) C 1 0.74 2.40 0.038 6. BD ( 1) C 2 - O 4 / 39. RY*( 1) C 2 1.07 2.31 0.045 6. BD ( 1) C 2 - O 4 /103. BD*( 1) C 2 - O 3 0.83 2.14 0.038 7. BD ( 2) C 2 - O 4 / 50. RY*( 2) O 3 1.40 1.89 0.046 7. BD ( 2) C 2 - O 4 /100. BD*( 1) C 1 - F 5 2.45 0.96 0.044 7. BD ( 2) C 2 - O 4 /102. BD*( 1) C 1 - F 7 2.04 0.97 0.040 7. BD ( 2) C 2 - O 4 /105. BD*( 2) C 2 - O 4 1.04 0.67 0.026 8. CR ( 1) C 1 / 40. RY*( 2) C 2 1.01 12.67 0.101 8. CR ( 1) C 1 / 45. RY*( 7) C 2 0.74 12.61 0.086 8. CR ( 1) C 1 / 99. BD*( 1) C 1 - C 2 1.43 11.97 0.120 8. CR ( 1) C 1 /100. BD*( 1) C 1 - F 5 0.74 11.89 0.086 8. CR ( 1) C 1 /101. BD*( 1) C 1 - F 6 0.74 11.90 0.086 8. CR ( 1) C 1 /102. BD*( 1) C 1 - F 7 0.74 11.89 0.085 9. CR ( 1) C 2 / 31. RY*( 3) C 1 1.19 12.30 0.108 9. CR ( 1) C 2 / 37. RY*( 9) C 1 0.57 13.18 0.077 10. CR ( 1) O 3 / 39. RY*( 1) C 2 4.10 21.29 0.265 10. CR ( 1) O 3 / 40. RY*( 2) C 2 1.66 21.51 0.169 10. CR ( 1) O 3 /104. BD*( 1) C 2 - O 4 1.04 21.12 0.134 11. CR ( 1) O 4 / 39. RY*( 1) C 2 4.46 21.29 0.277 11. CR ( 1) O 4 / 40. RY*( 2) C 2 1.41 21.51 0.156 11. CR ( 1) O 4 /103. BD*( 1) C 2 - O 3 1.04 21.12 0.133 12. CR ( 1) F 5 / 30. RY*( 2) C 1 2.12 27.21 0.215 12. CR ( 1) F 5 / 31. RY*( 3) C 1 0.97 27.13 0.146 13. CR ( 1) F 6 / 29. RY*( 1) C 1 2.89 27.18 0.251 13. CR ( 1) F 6 / 31. RY*( 3) C 1 0.73 27.13 0.126 14. CR ( 1) F 7 / 29. RY*( 1) C 1 0.88 27.18 0.139 14. CR ( 1) F 7 / 30. RY*( 2) C 1 1.89 27.21 0.203 14. CR ( 1) F 7 / 31. RY*( 3) C 1 0.78 27.13 0.130 15. LP ( 1) O 3 / 39. RY*( 1) C 2 11.48 1.96 0.134 15. LP ( 1) O 3 / 40. RY*( 2) C 2 5.08 2.19 0.094 15. LP ( 1) O 3 / 42. RY*( 4) C 2 0.51 4.03 0.041 15. LP ( 1) O 3 / 99. BD*( 1) C 1 - C 2 2.30 1.49 0.054 15. LP ( 1) O 3 /104. BD*( 1) C 2 - O 4 3.36 1.79 0.070 16. LP ( 2) O 3 / 40. RY*( 2) C 2 0.75 1.66 0.032 16. LP ( 2) O 3 / 42. RY*( 4) C 2 1.05 3.50 0.055 16. LP ( 2) O 3 / 43. RY*( 5) C 2 1.09 3.29 0.055 16. LP ( 2) O 3 / 53. RY*( 5) O 3 0.60 2.60 0.036 16. LP ( 2) O 3 / 99. BD*( 1) C 1 - C 2 26.42 0.96 0.143 16. LP ( 2) O 3 /101. BD*( 1) C 1 - F 6 2.92 0.89 0.046 16. LP ( 2) O 3 /104. BD*( 1) C 2 - O 4 25.55 1.27 0.163 17. LP ( 3) O 3 / 41. RY*( 3) C 2 4.24 3.06 0.112 17. LP ( 3) O 3 / 44. RY*( 6) C 2 0.69 1.17 0.028 17. LP ( 3) O 3 / 47. RY*( 9) C 2 0.67 2.69 0.042 17. LP ( 3) O 3 / 58. RY*( 10) O 3 1.17 2.49 0.053 17. LP ( 3) O 3 /105. BD*( 2) C 2 - O 4 179.13 0.51 0.270 18. LP ( 1) O 4 / 39. RY*( 1) C 2 12.71 1.96 0.141 18. LP ( 1) O 4 / 40. RY*( 2) C 2 4.37 2.19 0.087 18. LP ( 1) O 4 / 42. RY*( 4) C 2 0.52 4.03 0.041 18. LP ( 1) O 4 / 99. BD*( 1) C 1 - C 2 2.22 1.49 0.053 18. LP ( 1) O 4 /103. BD*( 1) C 2 - O 3 3.61 1.79 0.072 19. LP ( 2) O 4 / 40. RY*( 2) C 2 0.83 1.66 0.034 19. LP ( 2) O 4 / 42. RY*( 4) C 2 1.28 3.50 0.061 19. LP ( 2) O 4 / 43. RY*( 5) C 2 0.84 3.29 0.048 19. LP ( 2) O 4 / 63. RY*( 5) O 4 0.54 2.60 0.034 19. LP ( 2) O 4 / 99. BD*( 1) C 1 - C 2 28.44 0.97 0.149 19. LP ( 2) O 4 /102. BD*( 1) C 1 - F 7 0.92 0.88 0.026 19. LP ( 2) O 4 /103. BD*( 1) C 2 - O 3 25.44 1.27 0.162 20. LP ( 1) F 5 / 29. RY*( 1) C 1 1.51 2.51 0.055 20. LP ( 1) F 5 / 30. RY*( 2) C 1 7.48 2.54 0.123 20. LP ( 1) F 5 / 31. RY*( 3) C 1 4.40 2.47 0.093 20. LP ( 1) F 5 / 32. RY*( 4) C 1 0.50 3.56 0.038 20. LP ( 1) F 5 / 99. BD*( 1) C 1 - C 2 0.62 1.96 0.032 21. LP ( 2) F 5 / 31. RY*( 3) C 1 0.97 1.73 0.037 21. LP ( 2) F 5 / 33. RY*( 5) C 1 0.87 2.96 0.046 21. LP ( 2) F 5 / 99. BD*( 1) C 1 - C 2 6.54 1.22 0.082 21. LP ( 2) F 5 /101. BD*( 1) C 1 - F 6 6.85 1.15 0.080 21. LP ( 2) F 5 /102. BD*( 1) C 1 - F 7 4.32 1.14 0.063 21. LP ( 2) F 5 /105. BD*( 2) C 2 - O 4 1.16 0.84 0.030 22. LP ( 3) F 5 / 29. RY*( 1) C 1 1.11 1.78 0.040 22. LP ( 3) F 5 / 34. RY*( 6) C 1 1.50 3.01 0.061 22. LP ( 3) F 5 /101. BD*( 1) C 1 - F 6 11.36 1.15 0.103 22. LP ( 3) F 5 /102. BD*( 1) C 1 - F 7 14.46 1.14 0.115 23. LP ( 1) F 6 / 29. RY*( 1) C 1 10.77 2.50 0.147 23. LP ( 1) F 6 / 31. RY*( 3) C 1 3.42 2.46 0.082 23. LP ( 1) F 6 / 99. BD*( 1) C 1 - C 2 0.61 1.95 0.032 24. LP ( 2) F 6 / 31. RY*( 3) C 1 1.04 1.73 0.038 24. LP ( 2) F 6 / 34. RY*( 6) C 1 0.98 3.02 0.049 24. LP ( 2) F 6 / 99. BD*( 1) C 1 - C 2 7.95 1.22 0.090 24. LP ( 2) F 6 /100. BD*( 1) C 1 - F 5 5.47 1.13 0.071 24. LP ( 2) F 6 /102. BD*( 1) C 1 - F 7 5.93 1.14 0.074 24. LP ( 2) F 6 /103. BD*( 1) C 2 - O 3 0.72 1.52 0.030 25. LP ( 3) F 6 / 30. RY*( 2) C 1 1.62 1.80 0.049 25. LP ( 3) F 6 / 33. RY*( 5) C 1 1.86 2.96 0.067 25. LP ( 3) F 6 /100. BD*( 1) C 1 - F 5 13.79 1.13 0.112 25. LP ( 3) F 6 /102. BD*( 1) C 1 - F 7 13.13 1.14 0.110 26. LP ( 1) F 7 / 29. RY*( 1) C 1 3.24 2.51 0.081 26. LP ( 1) F 7 / 30. RY*( 2) C 1 6.77 2.54 0.117 26. LP ( 1) F 7 / 31. RY*( 3) C 1 3.60 2.46 0.084 26. LP ( 1) F 7 / 99. BD*( 1) C 1 - C 2 0.62 1.95 0.032 27. LP ( 2) F 7 / 31. RY*( 3) C 1 1.01 1.73 0.037 27. LP ( 2) F 7 / 33. RY*( 5) C 1 0.84 2.96 0.045 27. LP ( 2) F 7 / 99. BD*( 1) C 1 - C 2 6.84 1.22 0.083 27. LP ( 2) F 7 /100. BD*( 1) C 1 - F 5 4.24 1.14 0.063 27. LP ( 2) F 7 /101. BD*( 1) C 1 - F 6 7.02 1.15 0.081 27. LP ( 2) F 7 /105. BD*( 2) C 2 - O 4 0.84 0.84 0.026 28. LP ( 3) F 7 / 29. RY*( 1) C 1 0.85 1.77 0.035 28. LP ( 3) F 7 / 30. RY*( 2) C 1 0.61 1.81 0.030 28. LP ( 3) F 7 / 34. RY*( 6) C 1 1.23 3.01 0.055 28. LP ( 3) F 7 /100. BD*( 1) C 1 - F 5 14.80 1.13 0.116 28. LP ( 3) F 7 /101. BD*( 1) C 1 - F 6 11.24 1.14 0.102 99. BD*( 1) C 1 - C 2 / 31. RY*( 3) C 1 0.78 0.51 0.071 99. BD*( 1) C 1 - C 2 / 32. RY*( 4) C 1 1.28 1.60 0.167 99. BD*( 1) C 1 - C 2 / 40. RY*( 2) C 2 0.67 0.70 0.077 99. BD*( 1) C 1 - C 2 / 45. RY*( 7) C 2 1.74 0.64 0.124 105. BD*( 2) C 2 - O 4 / 41. RY*( 3) C 2 2.83 2.55 0.182 105. BD*( 2) C 2 - O 4 / 44. RY*( 6) C 2 1.39 0.66 0.066 105. BD*( 2) C 2 - O 4 / 47. RY*( 9) C 2 0.57 2.18 0.076 105. BD*( 2) C 2 - O 4 / 50. RY*( 2) O 3 0.88 1.22 0.071 105. BD*( 2) C 2 - O 4 / 60. RY*( 2) O 4 1.31 1.22 0.086 105. BD*( 2) C 2 - O 4 / 66. RY*( 8) O 4 0.96 2.01 0.095 105. BD*( 2) C 2 - O 4 /100. BD*( 1) C 1 - F 5 5.72 0.30 0.081 105. BD*( 2) C 2 - O 4 /102. BD*( 1) C 1 - F 7 4.43 0.30 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2F3O2) 1. BD ( 1) C 1 - C 2 1.99021 -0.87192 49(v),59(v),79(v),89(v) 69(v),100(g),102(g),101(g) 2. BD ( 1) C 1 - F 5 1.99303 -1.30510 101(g),102(g),105(v),30(g) 104(v) 3. BD ( 1) C 1 - F 6 1.99370 -1.32013 102(g),100(g),29(g),103(v) 4. BD ( 1) C 1 - F 7 1.99325 -1.30859 101(g),100(g),105(v),30(g) 104(v) 5. BD ( 1) C 2 - O 3 1.99644 -1.26477 101(v),39(g),104(g),31(v) 29(v) 6. BD ( 1) C 2 - O 4 1.99726 -1.27309 39(g),103(g),29(v) 7. BD ( 2) C 2 - O 4 1.99069 -0.48312 100(v),102(v),50(v),105(g) 8. CR ( 1) C 1 1.99927 -11.40732 99(g),40(v),101(g),100(g) 102(g),45(v) 9. CR ( 1) C 2 1.99948 -11.22713 31(v),37(v) 10. CR ( 1) O 3 1.99980 -20.24896 39(v),40(v),104(v) 11. CR ( 1) O 4 1.99980 -20.25055 39(v),40(v),103(v) 12. CR ( 1) F 5 1.99993 -26.05522 30(v),31(v) 13. CR ( 1) F 6 1.99993 -26.05273 29(v),31(v) 14. CR ( 1) F 7 1.99993 -26.05422 30(v),29(v),31(v) 15. LP ( 1) O 3 1.98036 -0.92324 39(v),40(v),104(v),99(v) 42(v) 16. LP ( 2) O 3 1.90761 -0.39653 99(v),104(v),101(r),43(v) 42(v),40(v),53(g) 17. LP ( 3) O 3 1.65463 -0.32345 105(v),41(v),58(g),44(v) 47(v) 18. LP ( 1) O 4 1.98025 -0.92340 39(v),40(v),103(v),99(v) 42(v) 19. LP ( 2) O 4 1.90981 -0.39862 99(v),103(v),42(v),102(r) 43(v),40(v),63(g) 20. LP ( 1) F 5 1.98927 -1.38937 30(v),31(v),29(v),99(v) 32(v) 21. LP ( 2) F 5 1.96666 -0.65565 101(v),99(v),102(v),105(r) 31(v),33(v) 22. LP ( 3) F 5 1.95540 -0.65185 102(v),101(v),34(v),29(v) 23. LP ( 1) F 6 1.98907 -1.38134 29(v),31(v),99(v) 24. LP ( 2) F 6 1.96612 -0.65357 99(v),102(v),100(v),31(v) 34(v),103(r) 25. LP ( 3) F 6 1.95331 -0.65088 100(v),102(v),33(v),30(v) 26. LP ( 1) F 7 1.98920 -1.38724 30(v),31(v),29(v),99(v) 27. LP ( 2) F 7 1.96680 -0.65499 101(v),99(v),100(v),31(v) 105(r),33(v) 28. LP ( 3) F 7 1.95490 -0.65130 100(v),101(v),34(v),29(v) 30(v) 29. RY*( 1) C 1 0.01831 1.12332 30. RY*( 2) C 1 0.01517 1.15370 31. RY*( 3) C 1 0.01252 1.07571 32. RY*( 4) C 1 0.00298 2.17182 33. RY*( 5) C 1 0.00273 2.30900 34. RY*( 6) C 1 0.00271 2.36313 35. RY*( 7) C 1 0.00157 2.61991 36. RY*( 8) C 1 0.00123 2.40747 37. RY*( 9) C 1 0.00044 1.95205 38. RY*( 10) C 1 0.00013 4.42525 39. RY*( 1) C 2 0.02306 1.03925 40. RY*( 2) C 2 0.01213 1.26347 41. RY*( 3) C 2 0.00625 2.73916 42. RY*( 4) C 2 0.00290 3.10586 43. RY*( 5) C 2 0.00220 2.89006 44. RY*( 6) C 2 0.00103 0.84648 45. RY*( 7) C 2 0.00054 1.20603 46. RY*( 8) C 2 0.00013 3.56805 47. RY*( 9) C 2 0.00013 2.36933 48. RY*( 10) C 2 0.00003 2.91023 49. RY*( 1) O 3 0.00219 1.74206 50. RY*( 2) O 3 0.00126 1.40768 51. RY*( 3) O 3 0.00057 2.60334 52. RY*( 4) O 3 0.00014 2.62330 53. RY*( 5) O 3 0.00005 2.20534 54. RY*( 6) O 3 0.00002 2.60119 55. RY*( 7) O 3 0.00003 2.00804 56. RY*( 8) O 3 0.00002 2.14780 57. RY*( 9) O 3 0.00001 2.89862 58. RY*( 10) O 3 0.00000 2.17045 59. RY*( 1) O 4 0.00224 1.76824 60. RY*( 2) O 4 0.00126 1.41006 61. RY*( 3) O 4 0.00059 2.64482 62. RY*( 4) O 4 0.00013 2.73826 63. RY*( 5) O 4 0.00005 2.20005 64. RY*( 6) O 4 0.00003 1.56706 65. RY*( 7) O 4 0.00002 3.61672 66. RY*( 8) O 4 0.00001 2.19126 67. RY*( 9) O 4 0.00001 2.12296 68. RY*( 10) O 4 0.00001 2.10123 69. RY*( 1) F 5 0.00103 2.17009 70. RY*( 2) F 5 0.00051 2.53124 71. RY*( 3) F 5 0.00016 1.89554 72. RY*( 4) F 5 0.00008 2.55046 73. RY*( 5) F 5 0.00005 2.16160 74. RY*( 6) F 5 0.00003 3.17286 75. RY*( 7) F 5 0.00001 2.58069 76. RY*( 8) F 5 0.00001 2.79918 77. RY*( 9) F 5 0.00001 1.83983 78. RY*( 10) F 5 0.00000 2.43296 79. RY*( 1) F 6 0.00124 2.24495 80. RY*( 2) F 6 0.00049 2.72012 81. RY*( 3) F 6 0.00019 1.83607 82. RY*( 4) F 6 0.00009 3.04582 83. RY*( 5) F 6 0.00005 2.13116 84. RY*( 6) F 6 0.00006 2.82904 85. RY*( 7) F 6 0.00001 2.28689 86. RY*( 8) F 6 0.00001 1.93912 87. RY*( 9) F 6 0.00001 2.50097 88. RY*( 10) F 6 0.00001 2.79207 89. RY*( 1) F 7 0.00110 2.18666 90. RY*( 2) F 7 0.00051 2.51976 91. RY*( 3) F 7 0.00016 1.89579 92. RY*( 4) F 7 0.00009 2.57839 93. RY*( 5) F 7 0.00005 2.15305 94. RY*( 6) F 7 0.00003 2.98037 95. RY*( 7) F 7 0.00001 2.57040 96. RY*( 8) F 7 0.00001 2.72891 97. RY*( 9) F 7 0.00001 2.09983 98. RY*( 10) F 7 0.00001 2.42033 99. BD*( 1) C 1 - C 2 0.11507 0.56736 45(g),32(g),31(g),40(g) 100. BD*( 1) C 1 - F 5 0.07374 0.48074 101. BD*( 1) C 1 - F 6 0.07359 0.49339 102. BD*( 1) C 1 - F 7 0.07349 0.48415 103. BD*( 1) C 2 - O 3 0.04303 0.86646 104. BD*( 1) C 2 - O 4 0.04313 0.86939 105. BD*( 2) C 2 - O 4 0.34100 0.18564 100(v),102(v),41(g),44(g) 60(g),66(g),50(v),47(g) ------------------------------- Total Lewis 55.11609 ( 98.4216%) Valence non-Lewis 0.76306 ( 1.3626%) Rydberg non-Lewis 0.12086 ( 0.2158%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C2F3O2(1-)\ZDANOVSKAIA\21-Mar -2019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solve nt=Water) Geom=Connectivity\\Trifluoroacetate\\-1,1\C\C,1,1.550925426\ O,2,1.257569326,1,112.5631666\O,2,1.254999686,1,115.68165,3,179.119807 2,0\F,1,1.363516263,2,111.0591525,3,-64.76309876,0\F,1,1.35565436,2,11 4.32502,3,174.8029941,0\F,1,1.361430767,2,111.8072757,3,53.82764831,0\ \Version=EM64L-G09RevD.01\State=1-A\HF=-523.9179715\MP2=-525.0389808\R MSD=2.837e-09\PG=C01 [X(C2F3O2)]\\@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 0 minutes 11.4 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:42:33 2019.