***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Cooperlake SINGLE_THREADED Core in use : Cooperlake Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Jul 27 12:52:25 2026 * Host name: node1 * Process ID: 335548 * Working dir.: /lscratch/36681.master *********************************** *************************************** The coordinates will be read from file: dae.xyz *************************************** ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = dae-cas.inp | 1> ! def2-SVP | 2> !moread | 3> %moinp "dae-rhf.gbw" | 4> %pal nprocs 16 end | 5> | 6> %casscf | 7> nel 4 | 8> norb 4 | 9> nroots 3 | 10> mult 1 | 11> end | 12> | 13> *xyzfile 0 1 dae.xyz | 14> | 15> | 16> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.135230 -3.075810 -0.031990 C 0.784630 -2.843750 0.069160 C 0.445220 -1.450620 0.138970 C 1.663500 -0.560790 0.398020 S 3.130160 -1.610380 -0.056340 H 0.043200 -3.647870 0.046180 C 0.239970 1.412720 -0.085450 C 2.166100 3.036610 0.009970 C 1.570140 0.732450 -0.432340 C -0.867730 0.635220 0.094380 C -0.768060 -0.815910 0.076140 C -2.304050 1.017230 0.265220 C -3.044250 -0.206200 -0.328370 C -2.144920 -1.408940 0.053990 F -2.648040 1.138370 1.581890 F -2.651430 2.172110 -0.354680 F -2.289780 -2.442120 -0.818260 F -2.520200 -1.869980 1.283390 C 2.954920 4.300010 0.186450 H 4.032240 4.072770 0.207670 H 2.760330 5.002920 -0.641750 C 2.812440 -4.409840 -0.135580 H 2.064930 -5.218170 -0.156840 H 3.487650 -4.571680 0.722360 H 3.423100 -4.468950 -1.053090 C 1.540360 0.459840 -1.961280 H 0.739350 -0.256710 -2.211570 H 1.347160 1.411640 -2.483220 H 2.504060 0.050700 -2.303010 C 1.724530 -0.281130 1.915320 H 1.783440 -1.238740 2.457500 H 0.814500 0.255460 2.235650 H 2.607850 0.328910 2.166090 H 2.680560 4.807540 1.126860 F -4.309190 -0.328870 0.112620 F -3.056260 -0.085570 -1.679700 C 2.624940 1.769600 -0.135400 S 0.375620 3.161590 -0.047620 H 3.695280 1.533230 -0.160290 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.035000 -5.812439 -0.060452 1 C 6.0000 0 12.011 1.482736 -5.373909 0.130693 2 C 6.0000 0 12.011 0.841344 -2.741275 0.262615 3 C 6.0000 0 12.011 3.143559 -1.059740 0.752149 4 S 16.0000 0 32.060 5.915145 -3.043177 -0.106467 5 H 1.0000 0 1.008 0.081636 -6.893475 0.087268 6 C 6.0000 0 12.011 0.453478 2.669654 -0.161477 7 C 6.0000 0 12.011 4.093336 5.738361 0.018841 8 C 6.0000 0 12.011 2.967135 1.384130 -0.817004 9 C 6.0000 0 12.011 -1.639772 1.200392 0.178352 10 C 6.0000 0 12.011 -1.451423 -1.541846 0.143884 11 C 6.0000 0 12.011 -4.354023 1.922286 0.501193 12 C 6.0000 0 12.011 -5.752799 -0.389662 -0.620529 13 C 6.0000 0 12.011 -4.053311 -2.662511 0.102026 14 F 9.0000 0 18.998 -5.004070 2.151208 2.989339 15 F 9.0000 0 18.998 -5.010477 4.104693 -0.670248 16 F 9.0000 0 18.998 -4.327057 -4.614938 -1.546287 17 F 9.0000 0 18.998 -4.762488 -3.533750 2.425256 18 C 6.0000 0 12.011 5.583990 8.125841 0.352339 19 H 1.0000 0 1.008 7.619829 7.696420 0.392439 20 H 1.0000 0 1.008 5.216268 9.454149 -1.212732 21 C 6.0000 0 12.011 5.314741 -8.333390 -0.256209 22 H 1.0000 0 1.008 3.902152 -9.860912 -0.296385 23 H 1.0000 0 1.008 6.590703 -8.639223 1.365063 24 H 1.0000 0 1.008 6.468722 -8.445092 -1.990052 25 C 6.0000 0 12.011 2.910859 0.868972 -3.706282 26 H 1.0000 0 1.008 1.397169 -0.485112 -4.179262 27 H 1.0000 0 1.008 2.545763 2.667613 -4.692606 28 H 1.0000 0 1.008 4.731988 0.095809 -4.352058 29 C 6.0000 0 12.011 3.258889 -0.531259 3.619430 30 H 1.0000 0 1.008 3.370213 -2.340879 4.644002 31 H 1.0000 0 1.008 1.539182 0.482749 4.224766 32 H 1.0000 0 1.008 4.928122 0.621550 4.093317 33 H 1.0000 0 1.008 5.065524 9.084934 2.129457 34 F 9.0000 0 18.998 -8.143189 -0.621474 0.212821 35 F 9.0000 0 18.998 -5.775494 -0.161704 -3.174173 36 C 6.0000 0 12.011 4.960418 3.344059 -0.255869 37 S 16.0000 0 32.060 0.709819 5.974539 -0.089989 38 H 1.0000 0 1.008 6.983067 2.897385 -0.302904 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.374119181913 0.00000000 0.00000000 C 2 1 0 1.435577856161 113.56854954 0.00000000 C 3 2 1 1.530722211833 112.59319212 347.21191506 S 1 2 3 1.771429849669 114.41517963 359.84924251 H 2 1 3 1.094008912075 122.71378373 177.04888755 C 4 3 2 2.480911651369 88.43957746 169.89685972 C 7 4 3 2.521130794981 93.82022568 186.64734129 C 7 4 3 1.533770574076 36.25754885 230.98487658 C 7 4 3 1.365226856204 89.24716289 17.19235962 C 3 2 1 1.370712497718 131.02612706 170.68498613 C 10 7 4 1.496039133211 130.43609880 166.57891625 C 12 10 7 1.548233216605 102.32450764 150.78361276 C 11 3 2 1.499306060483 129.07821085 7.03898988 F 12 10 7 1.366244454188 111.98842802 266.92313380 F 12 10 7 1.355985504642 114.28202026 29.45403694 F 14 11 3 1.359876977708 114.06754287 313.19864264 F 14 11 3 1.365583142837 111.87653908 74.77057438 C 8 7 4 1.499853907152 161.59140464 206.43368748 H 19 8 7 1.101229625646 110.05731842 167.68473343 H 19 8 7 1.103568292495 110.82330608 287.78396471 C 1 2 3 1.499660065848 126.80965504 180.58890078 H 22 1 2 1.101190526930 110.35120769 2.02326404 H 22 1 2 1.103703661904 110.67113056 241.50857270 H 22 1 2 1.103731954688 110.78753359 122.42883835 C 9 7 4 1.553338528493 106.48879731 121.00046698 H 26 9 7 1.103497171134 110.55636059 295.73801620 H 26 9 7 1.102574643097 108.53032486 55.26836557 H 26 9 7 1.101314043541 110.72245543 174.98444007 C 4 3 2 1.544064009845 107.64061478 263.61939319 H 30 4 3 1.102019261447 109.15879297 57.86797015 H 30 4 3 1.103945079205 109.91295325 298.50738005 H 30 4 3 1.102401295763 110.81983430 177.96488494 H 19 8 7 1.103281957887 110.91630529 47.26985036 F 13 12 10 1.345211252034 113.32446135 158.10929048 F 13 12 10 1.356756649477 108.41146179 279.30961439 C 8 7 4 1.355352693066 69.66273675 17.18275209 S 7 4 3 1.754530794344 138.10305328 174.88779664 H 37 8 7 1.096411421228 122.30710299 182.32621057 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.596708929183 0.00000000 0.00000000 C 2 1 0 2.712848992066 113.56854954 0.00000000 C 3 2 1 2.892645767475 112.59319212 347.21191506 S 1 2 3 3.347517281329 114.41517963 359.84924251 H 2 1 3 2.067377231891 122.71378373 177.04888755 C 4 3 2 4.688243583542 88.43957746 169.89685972 C 7 4 3 4.764246750309 93.82022568 186.64734129 C 7 4 3 2.898406337270 36.25754885 230.98487658 C 7 4 3 2.579904868899 89.24716289 17.19235962 C 3 2 1 2.590271229030 131.02612706 170.68498613 C 10 7 4 2.827104247399 130.43609880 166.57891625 C 12 10 7 2.925736770824 102.32450764 150.78361276 C 11 3 2 2.833277845241 129.07821085 7.03898988 F 12 10 7 2.581827850404 111.98842802 266.92313380 F 12 10 7 2.562441245341 114.28202026 29.45403694 F 14 11 3 2.569795063692 114.06754287 313.19864264 F 14 11 3 2.580578153061 111.87653908 74.77057438 C 8 7 4 2.834313125410 161.59140464 206.43368748 H 19 8 7 2.081022403031 110.05731842 167.68473343 H 19 8 7 2.085441842894 110.82330608 287.78396471 C 1 2 3 2.833946818432 126.80965504 180.58890078 H 22 1 2 2.080948517166 110.35120769 2.02326404 H 22 1 2 2.085697654004 110.67113056 241.50857270 H 22 1 2 2.085751119618 110.78753359 122.42883835 C 9 7 4 2.935384412120 106.48879731 121.00046698 H 26 9 7 2.085307442999 110.55636059 295.73801620 H 26 9 7 2.083564117659 108.53032486 55.26836557 H 26 9 7 2.081181929733 110.72245543 174.98444007 C 4 3 2 2.917858111852 107.64061478 263.61939319 H 30 4 3 2.082514598441 109.15879297 57.86797015 H 30 4 3 2.086153866587 109.91295325 298.50738005 H 30 4 3 2.083236538672 110.81983430 177.96488494 H 19 8 7 2.084900748904 110.91630529 47.26985036 F 13 12 10 2.542080858614 113.32446135 158.10929048 F 13 12 10 2.563898497888 108.41146179 279.30961439 C 8 7 4 2.561245404766 69.66273675 17.18275209 S 7 4 3 3.315582694841 138.10305328 174.88779664 H 37 8 7 2.071917316225 122.30710299 182.32621057 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type S : 10s7p1d contracted to 4s3p1d pattern {5311/511/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Group 4 Type F : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4S basis set group => 2 Atom 5H basis set group => 3 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14F basis set group => 4 Atom 15F basis set group => 4 Atom 16F basis set group => 4 Atom 17F basis set group => 4 Atom 18C basis set group => 1 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21C basis set group => 1 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25C basis set group => 1 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29C basis set group => 1 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34F basis set group => 4 Atom 35F basis set group => 4 Atom 36C basis set group => 1 Atom 37S basis set group => 2 Atom 38H basis set group => 3 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 39 Number of basis functions ... 428 Number of shells ... 196 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-10 Tcut ... 1.000e-11 Tpresel ... 1.000e-11 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 196 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-11 Total number of shell pairs ... 19306 Shell pairs after pre-screening ... 14040 Total number of primitive shell pairs ... 73540 Primitive shell pairs kept ... 33069 la=0 lb=0: 4067 shell pairs la=1 lb=0: 5169 shell pairs la=1 lb=1: 1683 shell pairs la=2 lb=0: 1767 shell pairs la=2 lb=1: 1156 shell pairs la=2 lb=2: 198 shell pairs Checking whether 4 symmetric matrices of dimension 428 fit in memory :Max Core in MB = 4096.00 MB in use = 18.41 MB left = 4077.59 MB needed = 2.80 Data fit in memory = YES Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2861.573828437050 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.250e-04 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 195972 Total number of batches ... 3080 Average number of points per batch ... 63 Average number of grid points per atom ... 5025 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 53.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) General Settings: Integral files IntName .... dae-cas Hartree-Fock type HFTyp .... CASSCF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 202 Basis Dimension Dim .... 428 Nuclear Repulsion ENuc .... 2861.5738284370 Eh --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: dae-rhf.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized Gram-Schmidt orthogonalization of all MOs with pivot on actives ------------------ INITIAL GUESS DONE ( 0.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (dae-cas.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 23.7 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA-CASSCF ------------------------------------------------------------------------------- Building the CAS space ... done (19 configurations for Mult=1) SYSTEM-SPECIFIC SETTINGS: Number of active electrons ... 4 Number of active orbitals ... 4 Total number of electrons ... 202 Total number of orbitals ... 428 Determined orbital ranges: Internal 0 - 98 ( 99 orbitals) Active 99 - 102 ( 4 orbitals) External 103 - 427 ( 325 orbitals) Number of rotation parameters ... 33871 CI-STEP: CI strategy ... General CI Number of multiplicity blocks ... 1 BLOCK 0 WEIGHT= 1.0000 Multiplicity ... 1 #(Configurations) ... 19 #(CSFs) ... 20 #(Roots) ... 3 ROOT=0 WEIGHT= 0.333333 ROOT=1 WEIGHT= 0.333333 ROOT=2 WEIGHT= 0.333333 PrintLevel ... 1 N(GuessMat) ... 2048 MaxDim(CI) ... 10 MaxIter(CI) ... 64 Energy Tolerance CI ... 1.00e-08 Residual Tolerance CI ... 1.00e-08 Shift(CI) ... 1.00e-04 INTEGRAL-TRANSFORMATION-STEP: Algorithm ... EXACT ORBITAL-IMPROVEMENT-STEP: Algorithm ... SuperCI(PT) Default Parametrization ... CAYLEY Act-Act rotations ... depends on algorithm used Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. MaxRot ... 2.00e-01 Max. no of vectors (DIIS) ... 15 DThresh (cut-off) metric ... 1.00e-06 Switch step at gradient ... 3.00e-02 Switch step at iteration ... 50 Switch step to ... SuperCI(PT) SCF-SETTINGS: Incremental ... on RIJCOSX approximation ... off RI-JK approximation ... off AO integral handling ... DIRECT Integral Neglect Thresh ... 1.00e-10 Primitive cutoff TCut ... 1.00e-11 Energy convergence tolerance ... 1.00e-07 Orbital gradient convergence ... 1.00e-03 Max. number of iterations ... 75 FINAL ORBITALS: Active Orbitals ... natural Internal Orbitals ... canonical External Orbitals ... canonical ------------------ CAS-SCF ITERATIONS ------------------ MACRO-ITERATION 1: --- Inactive Energy E0 = -2040.02459632 Eh CI-ITERATION 0: -2042.327716621 0.000000000001 ( 0.00) -2042.167612947 0.000000000004 -2042.114040948 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> BLOCK 0 MULT= 1 NROOTS= 3 ROOT 0: E= -2042.3277166206 Eh 0.98021 [ 0]: 2200 0.01099 [ 3]: 2020 0.00426 [ 9]: 1111 ROOT 1: E= -2042.1676129466 Eh 4.357 eV 35138.7 cm**-1 0.95929 [ 1]: 2110 0.02043 [ 7]: 1201 0.00520 [ 2]: 2101 0.00450 [ 8]: 1120 0.00391 [ 3]: 2020 0.00360 [ 4]: 2011 ROOT 2: E= -2042.1140409482 Eh 5.814 eV 46896.4 cm**-1 0.71421 [ 6]: 1210 0.16690 [ 3]: 2020 0.05406 [ 2]: 2101 0.04347 [ 9]: 1111 0.00641 [ 7]: 1201 0.00579 [ 0]: 2200 <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> E(CAS)= -2042.203123505 Eh DE= 0.000000e+00 --- Energy gap subspaces: Ext-Act = 0.013 Act-Int = 0.064 N(occ)= 1.73072 1.51284 0.70438 0.05205 ||g|| = 2.071850e-01 Max(G)= 2.673569e-02 Rot=102,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.318048592 Max(X)(103,102) = 0.167602027 --- SFit(Active Orbitals) MACRO-ITERATION 2: --- Inactive Energy E0 = -2040.00259751 Eh CI-ITERATION 0: -2042.325032787 0.000000000001 ( 0.00) -2042.174014267 0.000000000001 -2042.134857535 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.211301530 Eh DE= -8.178025e-03 --- Energy gap subspaces: Ext-Act = 0.011 Act-Int = 0.069 N(occ)= 1.74292 1.47751 0.71728 0.06229 ||g|| = 1.065941e-01 Max(G)= 1.488018e-02 Rot=102,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.201979186 Max(X)(103,102) = 0.155306968 --- SFit(Active Orbitals) MACRO-ITERATION 3: --- Inactive Energy E0 = -2040.02187755 Eh CI-ITERATION 0: -2042.329885395 0.000000000004 ( 0.00) -2042.173961790 0.000000000004 -2042.137251158 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.213699447 Eh DE= -2.397918e-03 --- Energy gap subspaces: Ext-Act = -0.011 Act-Int = 0.064 N(occ)= 1.78617 1.39489 0.73748 0.08147 ||g|| = 1.650849e-01 Max(G)= 1.269542e-02 Rot=100,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.128036896 Max(X)(99,97) = -0.078938369 --- SFit(Active Orbitals) MACRO-ITERATION 4: --- Inactive Energy E0 = -2039.98272055 Eh CI-ITERATION 0: -2042.329241209 0.000000000001 ( 0.00) -2042.175577967 0.000000000003 -2042.145648857 0.000000000003 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.216822678 Eh DE= -3.123230e-03 --- Energy gap subspaces: Ext-Act = 0.002 Act-Int = 0.063 N(occ)= 1.79944 1.36090 0.74822 0.09143 ||g|| = 4.333894e-02 Max(G)= 8.289425e-03 Rot=99,97 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.096965546 Max(X)(99,97) = -0.069327308 --- SFit(Active Orbitals) MACRO-ITERATION 5: --- Inactive Energy E0 = -2039.97086758 Eh CI-ITERATION 0: -2042.332775499 0.000000000003 ( 0.00) -2042.174695134 0.000000000002 -2042.147509857 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.218326830 Eh DE= -1.504152e-03 --- Energy gap subspaces: Ext-Act = 0.001 Act-Int = 0.057 N(occ)= 1.82458 1.30628 0.76265 0.10650 ||g|| = 7.504436e-02 Max(G)= 9.448315e-03 Rot=100,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.116554800 Max(X)(99,97) = -0.080402743 --- SFit(Active Orbitals) MACRO-ITERATION 6: --- Inactive Energy E0 = -2040.00189605 Eh CI-ITERATION 0: -2042.330126914 0.000000000001 ( 0.00) -2042.175032841 0.000000000002 -2042.143835079 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.216331611 Eh DE= 1.995219e-03 --- Energy gap subspaces: Ext-Act = -0.002 Act-Int = 0.062 N(occ)= 1.80269 1.35768 0.74749 0.09214 ||g|| = 8.714811e-02 Max(G)= 8.799868e-03 Rot=103,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.108590343 Max(X)(99,97) = -0.076165895 --- SFit(Active Orbitals) MACRO-ITERATION 7: --- Inactive Energy E0 = -2039.99513560 Eh CI-ITERATION 0: -2042.322946383 0.000000000002 ( 0.00) -2042.174053757 0.000000000001 -2042.129727304 0.000000000001 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.208909148 Eh DE= 7.422464e-03 --- Energy gap subspaces: Ext-Act = -0.017 Act-Int = 0.060 N(occ)= 1.72550 1.51386 0.70456 0.05608 ||g|| = 8.261342e-02 Max(G)= 1.663442e-02 Rot=99,97 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.168809810 Max(X)(99,97) = -0.131978593 --- SFit(Active Orbitals) MACRO-ITERATION 8: --- Inactive Energy E0 = -2039.98542423 Eh CI-ITERATION 0: -2042.330185121 0.000000000002 ( 0.00) -2042.174472514 0.000000000004 -2042.146472719 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.217043451 Eh DE= -8.134304e-03 --- Energy gap subspaces: Ext-Act = -0.002 Act-Int = 0.063 N(occ)= 1.80962 1.34113 0.75078 0.09847 ||g|| = 8.368501e-02 Max(G)= 9.361359e-03 Rot=99,97 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.116779955 Max(X)(99,97) = -0.085693980 --- SFit(Active Orbitals) MACRO-ITERATION 9: --- Inactive Energy E0 = -2039.96138146 Eh CI-ITERATION 0: -2042.330700096 0.000000000005 ( 0.00) -2042.173610428 0.000000000002 -2042.149653858 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.217988127 Eh DE= -9.446757e-04 --- Energy gap subspaces: Ext-Act = 0.004 Act-Int = 0.058 N(occ)= 1.81553 1.32261 0.75544 0.10641 ||g|| = 5.442231e-02 Max(G)= -1.332641e-02 Rot=101,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.125026723 Max(X)(99,97) = -0.081141774 --- SFit(Active Orbitals) MACRO-ITERATION 10: --- Inactive Energy E0 = -2039.94775252 Eh CI-ITERATION 0: -2042.331709519 0.000000000002 ( 0.00) -2042.173604144 0.000000000002 -2042.151053248 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.218788970 Eh DE= -8.008432e-04 --- Energy gap subspaces: Ext-Act = 0.004 Act-Int = 0.056 N(occ)= 1.81847 1.31075 0.75958 0.11120 ||g|| = 5.506349e-02 Max(G)= -1.359364e-02 Rot=101,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.128961574 Max(X)(99,97) = -0.084185436 --- SFit(Active Orbitals) MACRO-ITERATION 11: --- Inactive Energy E0 = -2039.96351270 Eh CI-ITERATION 0: -2042.329871224 0.000000000002 ( 0.00) -2042.172784621 0.000000000004 -2042.149854681 0.000000000003 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.217503508 Eh DE= 1.285462e-03 --- Energy gap subspaces: Ext-Act = 0.002 Act-Int = 0.059 N(occ)= 1.81711 1.32130 0.75554 0.10605 ||g|| = 6.211895e-02 Max(G)= -1.613870e-02 Rot=101,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.128833763 Max(X)(99,97) = -0.082441524 --- SFit(Active Orbitals) MACRO-ITERATION 12: --- Inactive Energy E0 = -2039.86048445 Eh CI-ITERATION 0: -2042.335226372 0.000000000002 ( 0.00) -2042.169219963 0.000000000001 -2042.157197005 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.220547780 Eh DE= -3.044272e-03 --- Energy gap subspaces: Ext-Act = 0.005 Act-Int = 0.039 N(occ)= 1.84497 1.24715 0.77712 0.13076 ||g|| = 6.599548e-02 Max(G)= -1.977171e-02 Rot=101,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.125709535 Max(X)(99,97) = -0.063309560 --- SFit(Active Orbitals) MACRO-ITERATION 13: --- Inactive Energy E0 = -2039.84604102 Eh CI-ITERATION 0: -2042.336572063 0.000000000001 ( 0.00) -2042.169328094 0.000000000001 -2042.157931212 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.221277123 Eh DE= -7.293427e-04 --- Energy gap subspaces: Ext-Act = 0.006 Act-Int = 0.036 N(occ)= 1.84624 1.24156 0.78010 0.13209 ||g|| = 5.938644e-02 Max(G)= -1.833565e-02 Rot=101,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.116754890 Max(X)(99,97) = -0.057532572 --- SFit(Active Orbitals) MACRO-ITERATION 14: --- Inactive Energy E0 = -2039.80591358 Eh CI-ITERATION 0: -2042.339017034 0.000000000002 ( 0.00) -2042.168733281 0.000000000003 -2042.159541089 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.222430467 Eh DE= -1.153345e-03 --- Energy gap subspaces: Ext-Act = 0.009 Act-Int = 0.028 N(occ)= 1.85035 1.22553 0.78722 0.13691 ||g|| = 5.817192e-02 Max(G)= -1.792238e-02 Rot=101,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.100793186 Max(X)(99,97) = -0.038464269 --- SFit(Active Orbitals) MACRO-ITERATION 15: --- Inactive Energy E0 = -2039.80151559 Eh CI-ITERATION 0: -2042.339171226 0.000000000002 ( 0.00) -2042.168587292 0.000000000003 -2042.159631975 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.222463498 Eh DE= -3.303001e-05 --- Energy gap subspaces: Ext-Act = 0.009 Act-Int = 0.027 N(occ)= 1.85076 1.22417 0.78766 0.13741 ||g|| = 5.939028e-02 Max(G)= -1.825719e-02 Rot=101,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.100667375 Max(X)(99,97) = -0.036601308 --- SFit(Active Orbitals) MACRO-ITERATION 16: --- Inactive Energy E0 = -2039.80140933 Eh CI-ITERATION 0: -2042.339236316 0.000000000004 ( 0.00) -2042.168590691 0.000000000001 -2042.159698469 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.222508492 Eh DE= -4.499416e-05 --- Energy gap subspaces: Ext-Act = 0.009 Act-Int = 0.027 N(occ)= 1.85069 1.22405 0.78779 0.13747 ||g|| = 5.874153e-02 Max(G)= -1.806044e-02 Rot=101,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.100010768 Max(X)(99,97) = -0.036667816 --- SFit(Active Orbitals) MACRO-ITERATION 17: --- Inactive Energy E0 = -2039.81130313 Eh CI-ITERATION 0: -2042.341250210 0.000000000001 ( 0.00) -2042.168916847 0.000000000005 -2042.161536079 0.000000000004 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.223901045 Eh DE= -1.392554e-03 --- Energy gap subspaces: Ext-Act = 0.011 Act-Int = 0.030 N(occ)= 1.84185 1.22846 0.79098 0.13871 ||g|| = 2.385010e-02 Max(G)= 7.584294e-03 Rot=99,97 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.094554200 Max(X)(99,98) = -0.060932878 --- SFit(Active Orbitals) MACRO-ITERATION 18: --- Inactive Energy E0 = -2039.75846313 Eh CI-ITERATION 0: -2042.343883087 0.000000000001 ( 0.00) -2042.168391916 0.000000000003 -2042.162639570 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.224971524 Eh DE= -1.070479e-03 --- Energy gap subspaces: Ext-Act = 0.012 Act-Int = 0.019 N(occ)= 1.84507 1.21205 0.79753 0.14536 ||g|| = 1.839158e-02 Max(G)= 4.665104e-03 Rot=99,97 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.056439384 Max(X)(99,97) = -0.038036454 --- SFit(Active Orbitals) MACRO-ITERATION 19: --- Inactive Energy E0 = -2039.68267156 Eh CI-ITERATION 0: -2042.347070287 0.000000000003 ( 0.00) -2042.167234166 0.000000000003 -2042.161581581 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.225295344 Eh DE= -3.238202e-04 --- Energy gap subspaces: Ext-Act = 0.012 Act-Int = 0.003 N(occ)= 1.85322 1.18860 0.80441 0.15377 ||g|| = 2.521979e-02 Max(G)= -4.986019e-03 Rot=101,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.037360245 Max(X)(99,98) = 0.029155113 --- SFit(Active Orbitals) MACRO-ITERATION 20: --- Inactive Energy E0 = -2039.66886496 Eh CI-ITERATION 0: -2042.347649086 0.000000000002 ( 0.00) -2042.167471462 0.000000000003 -2042.160913989 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.225344845 Eh DE= -4.950085e-05 --- Energy gap subspaces: Ext-Act = 0.012 Act-Int = -0.001 N(occ)= 1.85556 1.18323 0.80520 0.15601 ||g|| = 1.678617e-02 Max(G)= -3.810759e-03 Rot=100,96 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.034678808 Max(X)(99,98) = 0.029200233 --- SFit(Active Orbitals) MACRO-ITERATION 21: --- Inactive Energy E0 = -2039.72555756 Eh CI-ITERATION 0: -2042.345276536 0.000000000002 ( 0.00) -2042.169296442 0.000000000003 -2042.161226354 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.225266444 Eh DE= 7.840146e-05 --- Energy gap subspaces: Ext-Act = 0.012 Act-Int = 0.011 N(occ)= 1.85568 1.19432 0.80081 0.14919 ||g|| = 1.517324e-02 Max(G)= 3.070165e-03 Rot=99,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.041127622 Max(X)(99,98) = -0.035223138 --- SFit(Active Orbitals) MACRO-ITERATION 22: --- Inactive Energy E0 = -2039.73343067 Eh CI-ITERATION 0: -2042.344796062 0.000000000005 ( 0.00) -2042.169456720 0.000000000002 -2042.161090263 0.000000000001 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.225114348 Eh DE= 1.520955e-04 --- Energy gap subspaces: Ext-Act = 0.012 Act-Int = 0.012 N(occ)= 1.85588 1.19875 0.80024 0.14513 ||g|| = 1.720810e-02 Max(G)= 3.903331e-03 Rot=99,98 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.053850844 Max(X)(99,98) = -0.047316620 --- SFit(Active Orbitals) MACRO-ITERATION 23: --- Inactive Energy E0 = -2039.68592055 Eh CI-ITERATION 0: -2042.346921051 0.000000000001 ( 0.00) -2042.168186471 0.000000000002 -2042.161622126 0.000000000001 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.225576549 Eh DE= -4.622009e-04 --- Energy gap subspaces: Ext-Act = 0.012 Act-Int = 0.002 N(occ)= 1.85688 1.18762 0.80483 0.15067 ||g|| = 3.223114e-03 Max(G)= -6.459834e-04 Rot=102,93 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004305839 Max(X)(99,98) = -0.002559733 --- SFit(Active Orbitals) MACRO-ITERATION 24: --- Inactive Energy E0 = -2039.68327730 Eh CI-ITERATION 0: -2042.346939721 0.000000000001 ( 0.00) -2042.168105239 0.000000000003 -2042.161693263 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.225579408 Eh DE= -2.858475e-06 --- Energy gap subspaces: Ext-Act = 0.012 Act-Int = 0.002 N(occ)= 1.85743 1.18702 0.80525 0.15031 ||g|| = 2.611440e-03 Max(G)= 5.906731e-04 Rot=100,93 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005938604 Max(X)(99,93) = -0.003014003 --- SFit(Active Orbitals) MACRO-ITERATION 25: --- Inactive Energy E0 = -2039.68178064 Eh CI-ITERATION 0: -2042.347025906 0.000000000003 ( 0.00) -2042.167910755 0.000000000002 -2042.161809742 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.225582134 Eh DE= -2.726393e-06 --- Energy gap subspaces: Ext-Act = 0.012 Act-Int = 0.002 N(occ)= 1.85644 1.18735 0.80554 0.15067 ||g|| = 8.915289e-04 Max(G)= -1.369475e-04 Rot=100,98 ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- --- FINALIZING ORBITALS --- ---- DOING ONE FINAL ITERATION FOR PRINTING ---- --- Canonicalize Internal Space --- Canonicalize External Space MACRO-ITERATION 26: --- Inactive Energy E0 = -2039.68178063 Eh --- All densities will be recomputed CI-ITERATION 0: -2042.347025903 0.000000000001 ( 0.00) -2042.167910752 0.000000000002 -2042.161809738 0.000000000002 CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -2042.225582131 Eh DE= 3.150944e-09 --- Energy gap subspaces: Ext-Act = 0.007 Act-Int = -0.011 N(occ)= 1.86190 1.18376 0.80485 0.14949 ||g|| = 8.915318e-04 Max(G)= -1.315793e-04 Rot=102,97 -------------- CASSCF RESULTS -------------- Final CASSCF energy : -2042.225582131 Eh -55571.7833 eV ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -91.959363 -2502.3415 1 2.0000 -91.949199 -2502.0649 2 2.0000 -26.329538 -716.4631 3 2.0000 -26.329101 -716.4512 4 2.0000 -26.325124 -716.3431 5 2.0000 -26.324423 -716.3240 6 2.0000 -26.317306 -716.1303 7 2.0000 -26.317126 -716.1254 8 2.0000 -11.445015 -311.4347 9 2.0000 -11.444368 -311.4171 10 2.0000 -11.443843 -311.4028 11 2.0000 -11.306975 -307.6784 12 2.0000 -11.295811 -307.3747 13 2.0000 -11.295365 -307.3625 14 2.0000 -11.295099 -307.3553 15 2.0000 -11.286163 -307.1121 16 2.0000 -11.282530 -307.0133 17 2.0000 -11.280465 -306.9571 18 2.0000 -11.278270 -306.8973 19 2.0000 -11.275642 -306.8258 20 2.0000 -11.262960 -306.4807 21 2.0000 -11.261957 -306.4534 22 2.0000 -11.261043 -306.4286 23 2.0000 -11.247708 -306.0657 24 2.0000 -11.242799 -305.9321 25 2.0000 -8.994314 -244.7477 26 2.0000 -8.984383 -244.4775 27 2.0000 -6.681871 -181.8230 28 2.0000 -6.680645 -181.7896 29 2.0000 -6.678625 -181.7346 30 2.0000 -6.671952 -181.5530 31 2.0000 -6.670742 -181.5201 32 2.0000 -6.668780 -181.4667 33 2.0000 -1.678793 -45.6823 34 2.0000 -1.656072 -45.0640 35 2.0000 -1.647364 -44.8271 36 2.0000 -1.606066 -43.7033 37 2.0000 -1.590131 -43.2697 38 2.0000 -1.588107 -43.2146 39 2.0000 -1.223752 -33.3000 40 2.0000 -1.167451 -31.7680 41 2.0000 -1.165061 -31.7029 42 2.0000 -1.091352 -29.6972 43 2.0000 -1.056754 -28.7557 44 2.0000 -1.053569 -28.6691 45 2.0000 -1.017894 -27.6983 46 2.0000 -0.990213 -26.9451 47 2.0000 -0.984148 -26.7800 48 2.0000 -0.960377 -26.1332 49 2.0000 -0.946132 -25.7456 50 2.0000 -0.919534 -25.0218 51 2.0000 -0.906251 -24.6603 52 2.0000 -0.871886 -23.7252 53 2.0000 -0.845304 -23.0019 54 2.0000 -0.839413 -22.8416 55 2.0000 -0.814135 -22.1537 56 2.0000 -0.808157 -21.9911 57 2.0000 -0.794934 -21.6312 58 2.0000 -0.777768 -21.1641 59 2.0000 -0.771455 -20.9924 60 2.0000 -0.760402 -20.6916 61 2.0000 -0.755108 -20.5475 62 2.0000 -0.736345 -20.0370 63 2.0000 -0.726266 -19.7627 64 2.0000 -0.713109 -19.4047 65 2.0000 -0.700509 -19.0618 66 2.0000 -0.697251 -18.9732 67 2.0000 -0.696297 -18.9472 68 2.0000 -0.681108 -18.5339 69 2.0000 -0.671888 -18.2830 70 2.0000 -0.665736 -18.1156 71 2.0000 -0.656557 -17.8658 72 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0.0000 3.349323 91.1397 394 0.0000 3.377225 91.8990 395 0.0000 3.423680 93.1631 396 0.0000 3.428760 93.3013 397 0.0000 3.432938 93.4150 398 0.0000 3.435204 93.4767 399 0.0000 3.436809 93.5203 400 0.0000 3.439092 93.5825 401 0.0000 3.455713 94.0347 402 0.0000 3.488333 94.9224 403 0.0000 3.490446 94.9799 404 0.0000 3.500759 95.2605 405 0.0000 3.506719 95.4227 406 0.0000 3.524965 95.9192 407 0.0000 3.535047 96.1935 408 0.0000 3.563624 96.9711 409 0.0000 3.569548 97.1323 410 0.0000 3.575720 97.3003 411 0.0000 3.578274 97.3698 412 0.0000 3.616714 98.4158 413 0.0000 3.677919 100.0813 414 0.0000 3.730269 101.5058 415 0.0000 3.768154 102.5367 416 0.0000 3.775398 102.7338 417 0.0000 3.800493 103.4167 418 0.0000 3.838737 104.4573 419 0.0000 3.891011 105.8798 420 0.0000 3.960475 107.7700 421 0.0000 3.978379 108.2572 422 0.0000 4.104982 111.7022 423 0.0000 4.138680 112.6192 424 0.0000 4.154550 113.0510 425 0.0000 4.287145 116.6591 426 0.0000 4.300159 117.0133 427 0.0000 4.319333 117.5350 --------------------------------------------- CAS-SCF STATES FOR BLOCK 0 MULT= 1 NROOTS= 3 --------------------------------------------- ROOT 0: E= -2042.3470259034 Eh 0.91933 [ 0]: 2200 0.03086 [ 3]: 2020 0.02884 [ 9]: 1111 0.00574 [ 15]: 0202 0.00521 [ 6]: 1210 0.00486 [ 5]: 2002 0.00353 [ 13]: 0220 ROOT 1: E= -2042.1679107518 Eh 4.874 eV 39311.2 cm**-1 0.41147 [ 1]: 2110 0.28149 [ 3]: 2020 0.09592 [ 6]: 1210 0.08801 [ 2]: 2101 0.02893 [ 13]: 0220 0.02834 [ 9]: 1111 0.02500 [ 5]: 2002 0.01910 [ 4]: 2011 0.00665 [ 0]: 2200 0.00462 [ 15]: 0202 0.00307 [ 7]: 1201 ROOT 2: E= -2042.1618097383 Eh 5.040 eV 40650.2 cm**-1 0.52643 [ 1]: 2110 0.21929 [ 3]: 2020 0.08399 [ 2]: 2101 0.06741 [ 6]: 1210 0.02159 [ 9]: 1111 0.02122 [ 5]: 2002 0.01792 [ 13]: 0220 0.01579 [ 4]: 2011 0.00704 [ 8]: 1120 0.00560 [ 7]: 1201 0.00393 [ 0]: 2200 0.00359 [ 15]: 0202 0.00266 [ 10]: 1102 -------------- DENSITY MATRIX -------------- 0 1 2 3 0 1.861901 -0.000000 -0.000000 -0.000000 1 -0.000000 1.183759 -0.000000 -0.000000 2 -0.000000 -0.000000 0.804854 -0.000000 3 -0.000000 -0.000000 -0.000000 0.149486 Trace of the electron density: 4.000000 ----------------- ENERGY COMPONENTS ----------------- One electron energy : -8516.075508604 Eh -231734.1957 eV Two electron energy : 3612.276098036 Eh 98295.0299 eV Nuclear repulsion energy : 2861.573828437 Eh 77867.3826 eV ---------------- -2042.225582131 Kinetic energy : 2037.847095426 Eh 55452.6386 eV Potential energy : -4080.072677557 Eh -111024.4219 eV Virial ratio : -2.002148585 ---------------- -2042.225582131 Core energy : -2039.681780633 Eh -55502.5629 eV ---------------------------- LOEWDIN ORBITAL-COMPOSITIONS ---------------------------- 0 1 2 3 4 5 -91.95936 -91.94920 -26.32954 -26.32910 -26.32512 -26.32442 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 4 S s 0.0 100.0 0.0 0.0 0.0 0.0 15 F s 0.0 0.0 0.0 0.0 99.9 0.0 16 F s 0.0 0.0 0.0 0.0 0.0 99.9 34 F s 0.0 0.0 0.4 99.6 0.0 0.0 35 F s 0.0 0.0 99.6 0.4 0.0 0.0 37 S s 100.0 0.0 0.0 0.0 0.0 0.0 6 7 8 9 10 11 -26.31731 -26.31713 -11.44501 -11.44437 -11.44384 -11.30697 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 3 C s 0.0 0.0 0.0 0.0 0.0 99.6 11 C s 0.0 0.0 18.5 78.7 2.3 0.0 12 C s 0.0 0.0 76.9 14.0 8.7 0.0 13 C s 0.0 0.0 4.2 6.8 88.6 0.0 14 F s 98.5 1.5 0.0 0.0 0.0 0.0 17 F s 1.5 98.5 0.0 0.0 0.0 0.0 29 C pz 0.0 0.0 0.0 0.0 0.0 0.1 12 13 14 15 16 17 -11.29581 -11.29537 -11.29510 -11.28616 -11.28253 -11.28047 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 99.5 0.0 0.0 0.0 0.0 1 C s 0.0 0.1 0.0 0.0 0.4 0.0 1 C px 0.0 0.2 0.0 0.0 0.0 0.0 1 C py 0.0 0.0 0.0 0.0 0.1 0.0 2 C s 0.0 0.0 0.0 0.0 96.5 0.4 6 C s 99.3 0.0 0.0 0.1 0.0 0.2 7 C s 0.0 0.0 99.5 0.0 0.0 0.0 8 C s 0.1 0.0 0.0 99.4 0.0 0.0 9 C s 0.2 0.0 0.0 0.0 0.1 95.3 9 C px 0.1 0.0 0.0 0.0 0.0 0.0 10 C s 0.0 0.0 0.0 0.0 2.5 3.7 10 C px 0.0 0.0 0.0 0.0 0.1 0.0 10 C py 0.0 0.0 0.0 0.0 0.0 0.1 11 C px 0.0 0.0 0.0 0.0 0.0 0.1 36 C py 0.0 0.0 0.1 0.1 0.0 0.0 18 19 20 21 22 23 -11.27827 -11.27564 -11.26296 -11.26196 -11.26104 -11.24771 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.1 0.0 0.0 0.0 0.0 0 C px 0.0 0.1 0.0 0.0 0.0 0.0 1 C s 0.1 98.9 0.0 0.0 0.0 0.0 2 C s 2.2 0.5 0.0 0.0 0.0 0.0 2 C px 0.1 0.0 0.0 0.0 0.0 0.0 2 C py 0.0 0.1 0.0 0.0 0.0 0.0 7 C py 0.0 0.0 0.0 0.1 0.1 0.0 9 C s 4.0 0.0 0.0 0.0 0.0 0.0 9 C py 0.1 0.0 0.0 0.0 0.0 0.0 10 C s 93.3 0.1 0.0 0.0 0.0 0.0 18 C s 0.0 0.0 0.0 99.5 0.0 0.0 21 C s 0.0 0.0 99.5 0.0 0.0 0.0 29 C s 0.0 0.0 0.0 0.0 0.0 99.5 36 C s 0.0 0.0 0.0 0.0 99.5 0.0 24 25 26 27 28 29 -11.24280 -8.99431 -8.98438 -6.68187 -6.68064 -6.67863 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C py 0.0 0.0 0.1 0.0 0.0 0.0 4 S s 0.0 0.0 99.7 0.0 0.0 0.0 6 C py 0.0 0.2 0.0 0.0 0.0 0.0 7 C px 0.0 0.2 0.0 0.0 0.0 0.0 25 C s 99.5 0.0 0.0 0.0 0.0 0.0 37 S s 0.0 99.6 0.0 0.0 0.0 0.0 37 S pz 0.0 0.0 0.0 0.2 0.0 99.8 37 S px 0.0 0.0 0.0 52.7 47.2 0.1 37 S py 0.0 0.0 0.0 47.1 52.8 0.1 30 31 32 33 34 35 -6.67195 -6.67074 -6.66878 -1.67879 -1.65607 -1.64736 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 4 S pz 1.6 4.4 94.0 0.0 0.0 0.0 4 S px 0.7 94.4 4.9 0.0 0.0 0.0 4 S py 97.6 1.2 1.1 0.0 0.0 0.0 9 C s 0.0 0.0 0.0 0.3 0.2 0.2 9 C px 0.0 0.0 0.0 0.5 0.5 0.2 9 C py 0.0 0.0 0.0 0.0 0.2 0.0 10 C s 0.0 0.0 0.0 0.3 0.2 0.2 10 C px 0.0 0.0 0.0 0.5 0.4 0.3 10 C py 0.0 0.0 0.0 0.0 0.4 0.1 11 C s 0.0 0.0 0.0 4.4 6.3 2.7 11 C pz 0.0 0.0 0.0 0.0 0.4 0.7 11 C px 0.0 0.0 0.0 0.9 0.6 0.1 11 C py 0.0 0.0 0.0 0.1 2.9 2.2 11 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 11 C dyz 0.0 0.0 0.0 0.0 0.1 0.1 11 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.1 12 C s 0.0 0.0 0.0 12.0 0.0 2.3 12 C pz 0.0 0.0 0.0 0.6 0.0 1.8 12 C px 0.0 0.0 0.0 1.6 0.0 3.1 12 C py 0.0 0.0 0.0 0.0 2.1 0.0 12 C dz2 0.0 0.0 0.0 0.1 0.0 0.1 12 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.2 13 C s 0.0 0.0 0.0 4.2 5.7 3.4 13 C pz 0.0 0.0 0.0 0.0 0.0 0.3 13 C px 0.0 0.0 0.0 0.9 0.3 0.0 13 C py 0.0 0.0 0.0 0.2 3.1 3.1 13 C dz2 0.0 0.0 0.0 0.0 0.2 0.2 13 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.1 14 F s 0.0 0.0 0.0 5.6 16.2 9.9 14 F pz 0.0 0.0 0.0 0.2 0.5 0.3 15 F s 0.0 0.0 0.0 7.0 22.5 11.9 15 F pz 0.0 0.0 0.0 0.1 0.2 0.1 15 F py 0.0 0.0 0.0 0.2 0.4 0.2 16 F s 0.0 0.0 0.0 6.5 19.6 14.2 16 F pz 0.0 0.0 0.0 0.1 0.3 0.2 16 F py 0.0 0.0 0.0 0.1 0.3 0.2 17 F s 0.0 0.0 0.0 5.5 14.9 12.4 17 F pz 0.0 0.0 0.0 0.2 0.4 0.3 34 F s 0.0 0.0 0.0 23.1 0.0 13.6 34 F pz 0.0 0.0 0.0 0.1 0.0 0.1 34 F px 0.0 0.0 0.0 0.7 0.0 0.3 35 F s 0.0 0.0 0.0 22.3 0.0 13.8 35 F pz 0.0 0.0 0.0 0.8 0.0 0.3 36 37 38 39 40 41 -1.60607 -1.59013 -1.58811 -1.22375 -1.16745 -1.16506 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 2.0 3.3 9.0 0 C px 0.0 0.0 0.0 0.1 0.0 0.3 0 C py 0.0 0.0 0.0 0.5 0.3 0.6 0 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 1 C s 0.0 0.0 0.0 2.9 1.7 8.1 1 C px 0.0 0.0 0.0 0.1 0.8 1.1 1 C py 0.0 0.0 0.0 1.0 0.0 0.7 2 C s 0.0 0.0 0.0 8.8 0.2 6.4 2 C px 0.0 0.0 0.0 0.0 3.4 0.4 2 C py 0.0 0.0 0.0 0.6 0.3 0.7 2 C dz2 0.0 0.0 0.0 0.1 0.0 0.1 3 C s 0.0 0.0 0.0 9.3 4.2 2.1 3 C pz 0.0 0.0 0.0 0.2 0.1 0.0 3 C px 0.0 0.0 0.0 0.4 0.3 0.0 3 C py 0.0 0.0 0.0 0.0 0.0 3.5 4 S s 0.0 0.0 0.0 2.4 3.7 5.2 4 S px 0.0 0.0 0.0 0.7 0.6 0.9 4 S py 0.0 0.0 0.0 0.0 0.0 0.3 5 H s 0.0 0.0 0.0 0.4 0.2 1.1 6 C s 0.0 0.0 0.0 9.1 0.0 6.2 6 C px 0.0 0.0 0.0 0.0 3.0 0.6 6 C py 0.0 0.0 0.0 0.5 0.5 0.9 6 C dz2 0.0 0.0 0.0 0.1 0.0 0.1 7 C s 0.0 0.0 0.0 1.9 2.3 9.0 7 C px 0.0 0.0 0.0 0.2 0.0 0.5 7 C py 0.0 0.0 0.0 0.4 0.3 0.5 7 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 8 C s 0.0 0.0 0.0 9.1 3.6 3.5 8 C pz 0.0 0.0 0.0 0.3 0.1 0.0 8 C px 0.0 0.0 0.0 0.4 0.3 0.0 8 C py 0.0 0.0 0.0 0.0 0.0 3.2 9 C s 0.0 0.0 0.0 9.5 7.2 0.6 9 C px 0.0 0.0 0.0 0.4 1.9 0.5 9 C py 0.0 0.0 0.0 0.3 1.1 1.2 9 C dz2 0.0 0.0 0.0 0.1 0.1 0.0 10 C s 0.0 0.0 0.0 9.2 6.2 1.1 10 C px 0.0 0.0 0.0 0.3 2.6 0.4 10 C py 0.0 0.0 0.0 0.4 1.1 0.8 10 C dz2 0.0 0.0 0.0 0.1 0.1 0.0 11 C s 0.0 0.1 0.0 1.6 5.1 0.0 11 C pz 1.8 9.2 1.2 0.2 0.6 0.0 11 C px 0.0 0.0 0.0 1.3 1.1 0.1 11 C py 0.3 2.3 0.5 0.9 3.5 0.0 11 C dz2 0.1 0.8 0.1 0.0 0.1 0.0 11 C dxz 0.0 0.3 0.0 0.0 0.0 0.0 11 C dyz 0.0 0.4 0.1 0.0 0.0 0.0 11 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 12 C s 0.0 0.0 0.0 0.9 4.8 0.0 12 C pz 9.3 0.1 1.1 0.2 1.1 0.0 12 C px 4.2 0.2 1.0 1.0 3.8 0.0 12 C py 0.2 0.0 0.0 0.0 0.0 0.0 12 C dz2 1.2 0.0 0.3 0.0 0.1 0.0 12 C dxz 0.2 0.0 0.1 0.0 0.0 0.0 12 C dx2y2 0.4 0.0 0.1 0.0 0.0 0.0 13 C s 0.0 0.0 0.0 1.6 4.8 0.2 13 C pz 2.0 3.0 9.0 0.0 0.1 0.0 13 C px 0.1 0.0 0.1 0.9 0.5 0.2 13 C py 0.1 0.1 0.7 1.3 4.3 0.0 13 C dz2 0.0 0.1 0.2 0.0 0.1 0.0 13 C dxz 0.0 0.1 0.2 0.0 0.0 0.0 13 C dyz 0.1 0.3 1.1 0.0 0.0 0.0 13 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 14 F s 4.0 36.2 5.4 0.3 1.2 0.0 14 F pz 0.0 0.2 0.0 0.1 0.6 0.0 14 F py 0.0 0.0 0.0 0.0 0.1 0.0 15 F s 3.8 27.2 4.9 0.2 0.7 0.0 15 F py 0.0 0.1 0.0 0.1 0.5 0.0 16 F s 3.9 6.9 26.5 0.2 0.6 0.0 16 F pz 0.0 0.0 0.0 0.0 0.1 0.0 16 F py 0.0 0.0 0.1 0.1 0.5 0.0 17 F s 3.9 9.7 31.1 0.3 1.0 0.0 17 F pz 0.0 0.0 0.1 0.1 0.4 0.0 17 F py 0.0 0.0 0.1 0.0 0.2 0.0 18 C s 0.0 0.0 0.0 0.2 0.4 1.6 18 C px 0.0 0.0 0.0 0.1 0.1 0.3 18 C py 0.0 0.0 0.0 0.1 0.2 0.6 19 H s 0.0 0.0 0.0 0.0 0.1 0.3 20 H s 0.0 0.0 0.0 0.0 0.1 0.3 21 C s 0.0 0.0 0.0 0.2 0.6 1.6 21 C px 0.0 0.0 0.0 0.0 0.1 0.2 21 C py 0.0 0.0 0.0 0.1 0.3 0.7 22 H s 0.0 0.0 0.0 0.0 0.1 0.3 23 H s 0.0 0.0 0.0 0.0 0.1 0.3 24 H s 0.0 0.0 0.0 0.0 0.1 0.3 25 C s 0.0 0.0 0.0 1.3 0.7 0.6 25 C pz 0.0 0.0 0.0 1.0 0.4 0.3 25 C py 0.0 0.0 0.0 0.0 0.0 0.1 26 H s 0.0 0.0 0.0 0.3 0.1 0.1 27 H s 0.0 0.0 0.0 0.2 0.1 0.2 28 H s 0.0 0.0 0.0 0.2 0.2 0.1 29 C s 0.0 0.0 0.0 1.4 0.8 0.4 29 C pz 0.0 0.0 0.0 1.1 0.5 0.2 29 C py 0.0 0.0 0.0 0.0 0.0 0.1 30 H s 0.0 0.0 0.0 0.2 0.2 0.1 31 H s 0.0 0.0 0.0 0.4 0.1 0.0 32 H s 0.0 0.0 0.0 0.2 0.2 0.0 33 H s 0.0 0.0 0.0 0.0 0.1 0.3 34 F s 31.9 1.0 7.3 0.1 0.6 0.0 34 F px 0.3 0.0 0.0 0.1 0.6 0.0 35 F s 31.7 1.1 8.1 0.3 1.3 0.0 35 F pz 0.2 0.0 0.0 0.1 0.8 0.0 35 F px 0.0 0.0 0.0 0.0 0.1 0.0 36 C s 0.0 0.0 0.0 2.8 2.8 6.3 36 C px 0.0 0.0 0.0 1.0 0.5 1.3 36 C py 0.0 0.0 0.0 0.1 0.0 0.6 37 S s 0.0 0.0 0.0 2.6 0.9 8.5 37 S px 0.0 0.0 0.0 0.1 0.3 0.7 37 S py 0.0 0.0 0.0 0.7 0.0 0.8 37 S dz2 0.0 0.0 0.0 0.0 0.0 0.1 38 H s 0.0 0.0 0.0 0.4 0.4 0.8 42 43 44 45 46 47 -1.09135 -1.05675 -1.05357 -1.01789 -0.99021 -0.98415 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 10.9 3.0 1.8 0.9 0.1 0.3 0 C px 0.1 0.0 2.3 0.4 0.2 8.2 0 C py 0.1 0.6 0.0 1.8 0.6 2.6 0 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 0 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 1 C s 4.1 0.8 1.9 1.4 0.1 8.4 1 C px 2.1 0.6 1.5 0.0 0.0 0.2 1 C py 0.4 0.4 1.7 0.1 0.1 0.8 2 C s 0.5 0.3 10.7 0.2 0.0 2.1 2 C pz 0.0 0.0 0.0 0.3 0.0 0.1 2 C px 0.0 0.1 2.9 1.8 0.2 1.1 2 C py 3.4 0.3 0.0 0.6 0.3 4.4 2 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 2 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 2 C dxy 0.0 0.0 0.1 0.1 0.0 0.0 3 C s 5.0 3.3 0.7 4.1 0.1 0.3 3 C pz 0.0 0.1 0.1 3.2 0.3 0.9 3 C px 0.4 0.1 3.5 0.6 0.0 0.5 3 C py 1.2 0.0 0.9 0.8 0.2 0.3 3 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 4 S s 1.0 0.1 5.7 3.8 0.2 1.7 4 S pz 0.0 0.0 0.0 0.1 0.0 0.0 4 S px 0.0 0.0 0.1 0.2 0.0 0.0 4 S py 1.5 0.7 0.0 0.3 0.0 0.0 4 S dxy 0.2 0.1 0.0 0.0 0.0 0.0 5 H s 0.7 0.2 0.4 0.4 0.0 1.8 5 H py 0.0 0.0 0.0 0.0 0.0 0.1 6 C s 0.3 11.8 0.1 0.2 1.4 0.0 6 C pz 0.0 0.0 0.1 0.5 0.0 0.0 6 C px 0.1 2.9 0.3 2.2 0.6 0.1 6 C py 3.0 0.1 0.3 0.5 7.1 0.2 6 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 6 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 7 C s 9.9 3.7 2.7 0.7 1.0 0.0 7 C px 0.1 1.9 0.0 0.1 8.3 0.1 7 C py 0.2 0.0 0.8 2.3 0.6 0.3 7 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 7 C dx2y2 0.0 0.1 0.0 0.0 0.2 0.0 8 C s 3.6 0.4 3.7 4.8 0.3 0.1 8 C pz 0.0 0.0 0.1 3.2 0.4 0.6 8 C px 0.3 3.8 0.1 0.1 0.4 0.0 8 C py 2.0 0.3 0.1 0.7 0.1 0.1 9 C s 0.2 8.5 0.0 1.4 3.3 0.1 9 C px 1.3 2.1 1.1 0.3 0.7 1.2 9 C py 0.0 2.6 1.7 1.1 0.2 1.1 9 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.1 10 C s 0.3 0.1 8.5 1.4 0.2 2.4 10 C px 1.4 0.6 2.6 0.2 0.6 1.3 10 C py 0.0 2.3 1.4 1.2 1.8 0.1 10 C dx2y2 0.0 0.2 0.0 0.0 0.1 0.0 11 C s 0.7 0.1 3.3 2.1 2.0 4.1 11 C pz 0.1 0.0 0.4 0.1 0.0 0.3 11 C px 0.0 3.0 0.1 0.5 1.5 0.3 11 C py 0.6 0.5 1.3 0.1 0.0 0.5 12 C s 1.6 3.1 3.7 0.0 1.6 1.1 12 C pz 0.2 0.3 0.5 0.0 0.0 0.1 12 C px 0.6 0.8 0.7 0.0 0.1 0.0 12 C py 0.0 0.5 0.4 1.3 2.7 3.5 13 C s 0.6 3.4 0.0 2.1 3.9 2.7 13 C pz 0.0 0.1 0.1 0.0 0.1 0.0 13 C px 0.1 0.1 3.5 0.4 0.5 1.0 13 C py 0.6 1.4 0.3 0.2 0.6 0.1 14 F s 0.2 0.0 0.7 0.4 0.3 0.8 14 F pz 0.2 0.0 1.0 0.7 0.8 2.3 14 F px 0.0 0.1 0.0 0.1 0.3 0.0 14 F py 0.0 0.0 0.1 0.0 0.0 0.1 15 F s 0.1 0.1 0.6 0.5 0.4 1.1 15 F pz 0.0 0.0 0.1 0.1 0.2 0.3 15 F px 0.0 0.2 0.0 0.2 0.2 0.1 15 F py 0.2 0.0 1.0 0.8 0.9 2.7 16 F s 0.1 0.6 0.0 0.5 1.0 0.6 16 F pz 0.0 0.3 0.0 0.3 0.7 0.5 16 F px 0.0 0.0 0.2 0.1 0.0 0.1 16 F py 0.1 0.9 0.0 0.7 1.9 1.1 17 F s 0.1 0.7 0.0 0.4 0.8 0.5 17 F pz 0.1 0.8 0.0 0.6 1.8 1.0 17 F px 0.0 0.0 0.2 0.1 0.0 0.3 17 F py 0.1 0.3 0.0 0.1 0.4 0.2 18 C s 4.6 3.0 2.7 2.5 9.1 0.6 18 C px 0.4 0.1 0.1 0.1 0.0 0.0 18 C py 0.8 0.4 0.2 0.0 0.1 0.0 19 H s 0.9 0.7 0.6 0.5 2.8 0.2 19 H px 0.1 0.1 0.1 0.1 0.3 0.0 20 H s 0.9 0.6 0.6 0.6 2.3 0.2 20 H pz 0.0 0.0 0.0 0.0 0.1 0.0 20 H py 0.0 0.0 0.0 0.0 0.1 0.0 21 C s 5.0 2.7 2.0 2.2 1.3 11.0 21 C px 0.3 0.1 0.0 0.1 0.0 0.1 21 C py 1.0 0.3 0.3 0.0 0.0 0.1 22 H s 1.0 0.6 0.4 0.6 0.3 2.7 22 H px 0.0 0.0 0.0 0.0 0.0 0.1 22 H py 0.1 0.0 0.0 0.0 0.0 0.2 23 H s 1.0 0.6 0.5 0.5 0.3 3.2 23 H pz 0.1 0.0 0.0 0.0 0.0 0.2 23 H px 0.0 0.0 0.0 0.0 0.0 0.1 24 H s 1.0 0.6 0.5 0.5 0.3 3.2 24 H pz 0.1 0.0 0.0 0.0 0.0 0.2 24 H px 0.0 0.0 0.0 0.0 0.0 0.1 25 C s 1.4 0.1 2.2 7.7 1.1 0.9 25 C pz 0.5 0.0 0.4 0.5 0.0 0.0 26 H s 0.4 0.0 0.3 1.8 0.3 0.2 27 H s 0.2 0.0 0.5 1.9 0.2 0.2 27 H py 0.0 0.0 0.0 0.2 0.0 0.0 28 H s 0.2 0.1 0.6 1.7 0.3 0.2 28 H px 0.0 0.0 0.0 0.1 0.0 0.0 29 C s 2.1 2.0 0.3 7.8 0.5 2.3 29 C pz 0.6 0.4 0.1 0.5 0.0 0.0 30 H s 0.4 0.4 0.1 2.0 0.1 0.6 30 H py 0.0 0.0 0.0 0.2 0.0 0.0 31 H s 0.5 0.3 0.0 1.8 0.1 0.7 31 H px 0.0 0.0 0.0 0.1 0.0 0.0 32 H s 0.4 0.5 0.1 1.8 0.1 0.7 32 H px 0.0 0.0 0.0 0.1 0.0 0.0 33 H s 0.9 0.6 0.6 0.6 2.3 0.2 33 H pz 0.1 0.0 0.0 0.1 0.2 0.0 34 F s 0.3 0.6 0.8 0.0 0.4 0.3 34 F px 0.4 1.1 1.3 0.0 1.2 0.7 34 F py 0.0 0.0 0.0 0.1 0.1 0.4 35 F s 0.3 0.6 0.8 0.0 0.3 0.2 35 F pz 0.4 1.0 1.3 0.0 0.8 0.8 35 F py 0.0 0.1 0.0 0.1 0.3 0.3 36 C s 1.3 4.2 0.1 1.9 1.5 0.1 36 C pz 0.1 0.0 0.1 0.3 0.0 0.0 36 C px 0.0 0.0 0.1 0.3 0.3 0.0 36 C py 3.8 0.3 2.0 0.9 0.1 0.0 37 S s 4.8 3.1 1.4 2.6 17.3 0.0 37 S px 1.0 0.7 0.2 0.0 0.1 0.0 37 S py 0.0 1.2 0.0 0.0 0.6 0.0 37 S dx2y2 0.1 0.2 0.0 0.0 0.1 0.0 38 H s 0.2 1.0 0.0 0.3 0.6 0.0 48 49 50 51 52 53 -0.96038 -0.94613 -0.91953 -0.90625 -0.87189 -0.84530 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.9 0.2 0.3 1.0 0 C px 1.1 0.5 5.4 1.0 0.0 0.3 0 C py 8.5 2.0 0.3 0.0 0.3 0.1 0 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 0 C dxy 0.3 0.1 0.0 0.0 0.0 0.0 1 C s 1.0 0.3 4.6 0.9 0.0 0.3 1 C px 0.2 0.0 1.0 0.1 0.1 0.3 1 C py 0.1 0.0 0.9 0.4 0.1 1.6 1 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.1 2 C s 0.7 0.1 2.3 1.1 0.1 2.2 2 C pz 0.2 0.0 0.0 0.0 0.0 0.0 2 C px 0.0 0.4 1.2 0.0 0.7 1.1 2 C py 0.0 0.0 2.9 1.5 0.0 0.2 2 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 3 C s 0.1 0.2 0.3 0.5 1.7 0.4 3 C pz 4.2 0.1 0.8 3.0 1.7 0.0 3 C px 2.6 1.5 0.1 0.6 0.1 0.7 3 C py 1.6 0.3 0.9 0.0 0.5 2.5 3 C dz2 0.1 0.0 0.0 0.1 0.0 0.0 3 C dxy 0.1 0.0 0.0 0.0 0.0 0.1 4 S s 20.2 6.0 1.5 0.3 0.5 0.1 4 S px 0.2 0.0 0.0 0.0 0.1 0.0 4 S py 0.0 0.0 0.1 0.0 0.3 0.2 5 H s 0.5 0.1 1.3 0.4 0.0 0.4 5 H px 0.0 0.0 0.1 0.0 0.0 0.0 6 C s 0.2 0.8 2.7 1.1 0.2 0.6 6 C px 0.4 0.0 0.7 0.1 0.9 3.4 6 C py 0.0 0.0 3.5 1.3 0.0 0.0 6 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 7 C s 0.0 0.7 0.1 0.0 0.6 1.3 7 C pz 0.0 0.2 0.0 0.0 0.0 0.0 7 C px 0.0 0.1 3.5 0.5 0.0 0.1 7 C py 2.8 12.0 0.1 0.1 0.5 0.8 7 C dx2y2 0.0 0.1 0.1 0.0 0.0 0.0 7 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 8 C s 0.0 0.2 0.3 0.3 2.0 2.3 8 C pz 1.9 1.4 1.1 3.3 2.1 0.8 8 C px 0.2 3.0 0.1 0.4 0.0 0.4 8 C py 0.5 2.1 0.8 0.0 0.4 0.4 8 C dz2 0.0 0.1 0.0 0.1 0.0 0.0 9 C s 0.3 0.6 2.1 0.0 0.9 0.8 9 C px 0.2 0.9 1.7 3.6 0.2 0.4 9 C py 0.0 0.5 1.6 0.0 1.8 1.7 9 C dxy 0.0 0.0 0.1 0.0 0.0 0.1 10 C s 0.1 1.1 2.1 0.0 1.0 0.9 10 C px 0.7 0.3 1.7 3.6 0.1 2.7 10 C py 0.1 0.1 1.3 0.1 1.8 0.2 11 C s 0.7 0.1 1.4 0.8 2.2 0.1 11 C pz 0.0 0.0 0.1 0.1 0.3 0.6 11 C px 0.4 1.1 1.6 1.9 0.1 5.3 11 C py 0.1 0.1 0.1 0.2 1.6 2.2 12 C s 0.3 1.9 0.0 3.5 1.1 0.0 12 C pz 0.0 0.0 0.0 0.1 0.4 0.3 12 C px 0.0 0.0 0.0 0.7 0.2 0.2 12 C py 1.0 0.1 4.5 0.0 0.0 7.4 13 C s 0.7 0.0 1.2 0.9 2.2 0.0 13 C pz 0.0 0.1 0.1 0.1 0.1 0.4 13 C px 0.1 1.8 2.1 2.0 0.0 7.7 13 C py 0.0 0.1 0.1 0.1 1.9 0.1 14 F s 0.2 0.0 0.4 0.3 1.1 0.1 14 F pz 0.6 0.1 2.0 0.9 7.2 0.2 14 F px 0.0 0.2 0.0 0.7 0.2 3.0 14 F py 0.0 0.0 0.1 0.0 0.3 1.0 15 F s 0.2 0.0 0.5 0.2 1.3 0.1 15 F pz 0.1 0.0 0.3 0.4 4.1 1.5 15 F px 0.0 0.1 0.1 0.8 0.5 3.8 15 F py 0.7 0.0 2.0 0.3 4.4 0.1 16 F s 0.2 0.0 0.4 0.2 1.2 0.2 16 F pz 0.2 0.0 0.6 0.7 5.8 0.4 16 F px 0.0 0.2 0.3 0.5 0.1 3.5 16 F py 0.4 0.1 1.5 0.3 2.7 1.7 17 F s 0.1 0.0 0.3 0.3 1.1 0.0 17 F pz 0.3 0.1 1.5 0.8 7.4 0.9 17 F px 0.0 0.2 0.1 0.8 0.5 2.7 17 F py 0.1 0.0 0.2 0.0 0.0 0.0 18 C s 2.7 9.4 0.9 0.1 0.7 0.9 18 C px 0.0 0.0 0.2 0.0 0.0 0.1 18 C py 0.1 0.5 0.0 0.0 0.3 0.7 19 H s 0.7 2.6 0.5 0.1 0.3 0.4 19 H px 0.1 0.3 0.0 0.0 0.0 0.0 20 H s 0.9 3.3 0.3 0.0 0.3 0.6 20 H pz 0.1 0.2 0.0 0.0 0.0 0.0 20 H py 0.0 0.1 0.0 0.0 0.0 0.0 21 C s 6.7 1.3 3.0 0.5 0.4 0.8 21 C px 0.0 0.0 0.3 0.1 0.0 0.2 21 C py 0.2 0.1 0.1 0.0 0.2 0.4 22 H s 2.4 0.5 0.8 0.1 0.2 0.4 22 H px 0.1 0.0 0.0 0.0 0.0 0.0 22 H py 0.1 0.0 0.0 0.0 0.0 0.0 23 H s 1.8 0.4 1.2 0.2 0.1 0.5 23 H pz 0.1 0.0 0.1 0.0 0.0 0.0 24 H s 1.8 0.3 1.2 0.2 0.1 0.5 24 H pz 0.1 0.0 0.1 0.0 0.0 0.0 25 C s 2.6 5.3 2.0 8.5 3.6 1.5 25 C pz 0.0 0.0 0.1 0.5 1.0 0.8 25 C px 0.0 0.1 0.0 0.0 0.0 0.0 25 C py 0.0 0.0 0.1 0.0 0.0 0.1 26 H s 0.9 1.9 0.8 2.5 1.4 0.8 26 H px 0.0 0.1 0.0 0.2 0.1 0.0 26 H py 0.0 0.1 0.0 0.1 0.1 0.0 27 H s 0.7 1.5 0.6 3.2 1.7 0.6 27 H py 0.1 0.1 0.0 0.2 0.1 0.1 28 H s 1.0 1.2 0.8 3.0 1.5 0.9 28 H px 0.1 0.1 0.1 0.3 0.1 0.1 29 C s 7.8 0.8 1.3 7.7 2.9 0.2 29 C pz 0.0 0.0 0.1 0.5 0.9 0.1 29 C py 0.0 0.0 0.1 0.0 0.0 0.2 30 H s 2.0 0.2 0.4 2.9 1.5 0.0 30 H py 0.2 0.0 0.0 0.2 0.1 0.0 31 H s 2.6 0.3 0.5 2.3 1.2 0.1 31 H px 0.2 0.0 0.0 0.2 0.1 0.0 32 H s 2.2 0.1 0.5 2.8 1.2 0.2 32 H px 0.2 0.0 0.0 0.2 0.1 0.0 33 H s 0.9 3.3 0.3 0.0 0.3 0.6 33 H pz 0.1 0.3 0.0 0.0 0.0 0.0 34 F s 0.1 0.7 0.0 1.7 0.4 0.1 34 F pz 0.0 0.2 0.0 1.4 1.1 0.8 34 F px 0.2 2.3 0.0 6.8 1.9 0.6 34 F py 0.2 0.0 1.0 0.1 0.0 4.8 35 F s 0.1 0.4 0.0 1.1 0.7 0.0 35 F pz 0.2 1.8 0.0 6.1 4.6 0.1 35 F px 0.0 0.0 0.0 0.3 0.1 0.2 35 F py 0.1 0.1 0.9 0.1 0.0 4.5 36 C s 2.0 10.9 0.9 0.2 0.2 0.6 36 C px 0.1 0.1 0.0 0.0 0.2 0.6 36 C py 0.0 0.5 0.1 0.0 1.2 2.1 36 C dxy 0.0 0.0 0.0 0.0 0.1 0.1 37 S s 0.1 1.1 8.1 1.4 0.0 0.0 37 S px 0.0 0.1 0.3 0.0 0.1 0.0 37 S py 0.0 0.0 0.3 0.1 0.1 0.1 38 H s 0.4 3.0 0.3 0.0 0.1 0.4 38 H px 0.0 0.3 0.0 0.0 0.0 0.0 54 55 56 57 58 59 -0.83941 -0.81414 -0.80816 -0.79493 -0.77777 -0.77146 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.1 0.5 0.0 3.9 0.4 0 C px 1.0 0.2 0.0 0.5 1.5 0.0 0 C py 0.4 0.1 0.1 0.2 0.1 0.0 1 C s 0.1 0.1 0.0 0.2 0.3 0.0 1 C px 0.1 0.1 0.1 0.0 8.1 0.6 1 C py 0.0 0.1 0.4 0.5 3.0 0.2 1 C dx2y2 0.0 0.0 0.0 0.0 0.3 0.0 2 C s 0.0 0.1 0.1 0.4 1.6 0.1 2 C px 2.8 0.0 2.1 0.0 0.7 0.0 2 C py 0.0 0.2 0.0 0.0 6.0 0.5 3 C s 2.4 0.4 0.8 0.6 0.8 0.0 3 C pz 0.9 0.2 0.0 0.2 0.1 0.0 3 C px 0.1 0.3 0.1 0.5 1.5 0.1 3 C py 0.2 0.4 0.7 0.6 0.6 0.1 4 S s 2.0 0.1 0.3 0.2 2.8 0.1 4 S px 0.3 0.0 0.1 0.0 0.7 0.0 4 S py 0.6 0.3 0.4 0.5 0.4 0.1 5 H s 0.0 0.2 0.0 0.4 0.5 0.0 6 C s 1.4 0.3 0.0 1.1 1.6 0.1 6 C px 0.6 0.1 1.4 0.0 0.3 0.1 6 C py 0.3 0.4 0.0 0.3 1.9 0.0 7 C s 0.0 0.2 0.4 0.1 2.9 0.1 7 C px 0.9 0.2 0.1 0.4 1.0 0.1 7 C py 0.4 0.2 0.1 0.3 0.2 0.0 8 C s 0.6 0.5 0.6 0.4 0.0 0.0 8 C pz 0.4 0.2 0.0 0.1 0.1 0.0 8 C px 0.3 0.6 0.0 1.6 0.7 0.0 8 C py 1.5 0.2 0.5 0.7 2.3 0.0 9 C s 0.0 0.0 0.6 0.3 0.2 0.1 9 C pz 0.1 0.0 0.1 0.8 0.0 0.1 9 C px 3.5 2.0 0.2 2.6 0.1 0.0 9 C py 1.0 0.1 0.7 0.1 5.2 0.3 10 C s 0.3 0.0 1.4 0.1 0.3 0.2 10 C pz 0.0 0.2 0.0 0.6 0.0 0.2 10 C px 0.8 1.1 0.0 1.0 0.0 0.0 10 C py 1.7 0.3 0.2 0.1 5.3 0.1 11 C s 0.1 0.0 0.2 0.0 0.0 0.0 11 C pz 0.0 1.4 4.5 1.6 0.4 4.5 11 C px 2.1 2.9 0.4 4.4 0.6 0.0 11 C py 2.4 1.1 3.3 0.2 0.0 3.8 11 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 11 C dx2y2 0.0 0.0 0.1 0.1 0.0 0.1 12 C s 0.2 0.0 0.0 0.1 0.1 0.0 12 C pz 1.0 10.0 0.0 0.0 0.6 0.0 12 C px 4.8 0.2 0.3 6.1 0.1 0.0 12 C py 1.4 0.0 4.9 0.0 0.1 0.5 12 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 12 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.0 13 C s 0.3 0.0 0.2 0.0 0.0 0.0 13 C pz 0.1 2.2 0.9 3.6 0.2 5.6 13 C px 0.9 2.5 0.3 1.3 0.1 0.2 13 C py 5.2 0.1 3.6 0.3 1.0 1.5 13 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 13 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.1 13 C dxy 0.0 0.0 0.0 0.0 0.1 0.0 14 F s 0.0 0.5 1.3 0.1 0.1 0.8 14 F pz 1.1 4.5 13.1 0.1 1.7 8.6 14 F px 0.5 0.9 0.6 6.5 0.1 1.7 14 F py 1.7 2.4 2.1 0.4 0.2 6.4 15 F s 0.8 0.3 0.1 0.4 0.0 1.3 15 F pz 2.7 0.0 12.5 0.3 0.7 2.0 15 F px 0.1 3.6 0.0 1.0 2.9 2.9 15 F py 4.3 1.4 0.1 6.7 0.0 15.7 16 F s 0.7 0.3 0.2 0.3 0.2 1.1 16 F pz 6.9 0.0 9.2 0.1 2.8 3.8 16 F px 0.9 1.9 0.0 0.5 0.8 2.2 16 F py 0.7 2.5 0.1 6.5 1.0 12.0 17 F s 0.2 0.7 0.7 0.5 0.0 0.8 17 F pz 3.0 4.4 9.1 2.4 0.3 5.4 17 F px 1.7 0.5 0.4 4.5 0.2 0.7 17 F py 1.4 3.4 0.4 0.4 2.3 9.2 18 C s 0.0 0.1 0.2 0.0 0.8 0.0 18 C px 0.1 0.0 0.0 0.0 1.3 0.1 18 C py 0.0 0.1 0.3 0.1 1.2 0.0 19 H s 0.0 0.0 0.1 0.0 1.1 0.0 20 H s 0.0 0.1 0.2 0.0 0.6 0.0 21 C s 0.1 0.0 0.3 0.0 0.9 0.1 21 C px 0.0 0.0 0.1 0.1 1.3 0.1 21 C py 0.2 0.1 0.4 0.0 1.6 0.3 22 H s 0.1 0.0 0.2 0.0 0.5 0.1 23 H s 0.0 0.0 0.2 0.0 1.1 0.1 24 H s 0.0 0.0 0.2 0.0 1.1 0.1 25 C s 0.4 0.2 0.2 0.0 0.0 0.0 25 C pz 0.3 0.2 0.2 0.1 0.0 0.0 25 C px 0.0 0.1 0.0 0.2 0.1 0.0 25 C py 0.0 0.0 0.1 0.0 0.2 0.0 26 H s 0.2 0.2 0.1 0.1 0.1 0.0 27 H s 0.3 0.2 0.1 0.1 0.0 0.0 28 H s 0.1 0.0 0.1 0.0 0.0 0.0 29 C s 1.3 0.1 0.2 0.2 0.1 0.0 29 C pz 1.0 0.2 0.3 0.3 0.3 0.0 29 C px 0.0 0.0 0.0 0.0 0.2 0.0 29 C py 0.0 0.0 0.1 0.0 0.0 0.0 30 H s 0.8 0.1 0.1 0.2 0.2 0.0 31 H s 0.7 0.1 0.2 0.2 0.0 0.0 32 H s 0.7 0.0 0.2 0.0 0.3 0.0 33 H s 0.0 0.1 0.2 0.0 0.6 0.0 34 F s 0.8 0.6 0.1 1.0 0.0 0.0 34 F pz 5.2 4.7 0.6 9.0 0.9 0.1 34 F px 3.4 8.9 1.0 7.9 0.9 0.0 34 F py 2.0 0.1 2.3 0.2 0.3 1.7 35 F s 0.3 2.4 0.0 0.0 0.1 0.0 35 F pz 3.5 21.4 0.2 0.0 0.6 0.0 35 F px 3.9 0.1 0.4 11.9 0.4 0.0 35 F py 0.5 0.4 8.3 0.1 0.0 0.0 36 C s 0.2 0.0 0.1 0.0 0.8 0.1 36 C px 0.1 0.0 0.3 0.0 0.4 0.1 36 C py 0.4 1.0 0.8 1.1 2.1 0.0 37 S s 1.4 0.4 0.0 1.0 0.1 0.0 37 S px 0.1 0.0 0.0 0.0 2.4 0.1 37 S py 0.4 0.1 0.0 0.4 1.7 0.1 37 S dx2y2 0.0 0.0 0.0 0.0 0.4 0.0 38 H s 0.1 0.0 0.1 0.0 1.3 0.1 60 61 62 63 64 65 -0.76040 -0.75511 -0.73634 -0.72627 -0.71311 -0.70051 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 1.1 0.7 3.2 0.4 0.6 0 C px 0.3 1.2 1.0 0.1 0.0 0.0 0 C py 0.1 0.1 0.6 0.0 0.1 0.9 1 C s 0.0 0.2 1.4 2.3 0.1 0.0 1 C px 0.1 0.0 1.9 9.8 0.0 0.1 1 C py 0.7 0.0 3.3 0.8 0.6 3.4 2 C s 0.3 0.6 0.4 0.2 0.0 0.0 2 C pz 0.1 0.0 0.1 0.2 0.0 0.0 2 C px 0.0 5.2 1.4 0.9 0.4 2.4 2 C py 0.1 0.4 0.0 3.2 0.6 1.6 2 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 2 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 3 C s 0.2 2.8 0.1 0.2 0.0 0.1 3 C pz 0.1 0.0 0.1 0.1 0.0 0.1 3 C px 0.2 0.2 3.7 2.4 0.1 0.0 3 C py 0.4 0.6 0.8 0.5 0.4 1.6 3 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 4 S s 0.1 0.4 0.8 4.9 0.0 0.0 4 S px 0.0 0.6 0.3 1.4 0.0 0.1 4 S py 0.1 2.2 2.9 1.3 0.1 0.0 4 S dxy 0.0 0.2 0.2 0.1 0.0 0.0 5 H s 0.1 0.2 4.3 7.2 0.1 0.9 5 H px 0.0 0.0 0.1 0.1 0.0 0.0 5 H py 0.0 0.0 0.1 0.3 0.0 0.0 6 C s 0.5 0.7 0.3 0.0 0.0 0.1 6 C pz 0.0 0.1 0.3 0.1 0.0 0.1 6 C px 0.2 3.2 3.8 1.5 0.1 1.2 6 C py 0.0 0.5 0.2 3.4 0.0 0.0 7 C s 0.0 1.5 0.9 3.6 0.2 0.1 7 C px 0.1 0.8 0.0 0.9 0.0 0.3 7 C py 0.1 0.1 0.3 0.5 0.0 0.1 8 C s 0.0 1.3 0.2 0.4 0.0 0.1 8 C pz 0.0 0.0 0.1 0.0 0.0 0.3 8 C px 0.6 0.4 5.7 2.2 0.0 0.0 8 C py 0.7 2.2 1.4 0.0 0.5 2.3 9 C s 0.1 0.2 0.9 0.1 0.1 0.3 9 C pz 0.2 0.1 0.0 0.0 0.0 0.0 9 C px 0.2 2.6 0.9 0.0 0.0 0.9 9 C py 0.0 1.4 1.1 0.3 0.4 1.9 9 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 9 C dxy 0.0 0.3 0.0 0.0 0.0 0.0 10 C s 0.2 0.8 0.6 0.0 0.0 0.0 10 C pz 0.4 0.0 0.0 0.1 0.1 0.0 10 C px 0.1 5.8 0.2 0.1 0.4 1.7 10 C py 0.0 0.0 1.7 0.1 0.6 2.3 10 C dxy 0.0 0.4 0.0 0.0 0.0 0.0 11 C s 0.0 0.3 0.2 0.0 0.1 0.2 11 C pz 2.9 0.2 0.0 0.0 0.2 0.1 11 C px 0.1 1.2 1.3 0.0 0.3 0.4 11 C py 0.5 0.3 0.1 0.0 0.3 0.2 11 C dz2 0.1 0.0 0.1 0.0 0.0 0.4 11 C dyz 0.2 0.0 0.1 0.0 0.2 0.5 11 C dxy 0.0 0.0 0.1 0.0 0.1 0.0 12 C s 0.0 0.0 0.0 0.0 0.8 0.0 12 C pz 3.9 0.0 0.1 0.0 0.2 0.2 12 C px 2.4 0.0 0.1 0.0 0.5 0.1 12 C py 0.1 0.0 0.0 0.1 0.0 0.4 12 C dz2 0.4 0.0 0.0 0.0 0.2 0.1 12 C dxz 0.2 0.0 0.0 0.0 0.9 0.0 12 C dxy 0.0 0.1 0.0 0.0 0.0 0.2 13 C s 0.0 0.5 0.1 0.1 0.1 0.0 13 C pz 3.6 0.0 0.0 0.0 0.1 0.1 13 C px 0.3 3.5 0.8 0.1 0.3 0.0 13 C py 0.1 1.2 0.1 0.0 0.3 0.2 13 C dz2 0.0 0.1 0.1 0.0 0.1 0.0 13 C dyz 0.3 0.0 0.0 0.0 0.1 0.0 13 C dxy 0.0 0.1 0.1 0.0 0.1 0.2 14 F s 0.6 0.0 0.0 0.0 0.0 0.0 14 F pz 7.3 0.5 0.5 0.0 0.0 1.6 14 F px 1.6 2.5 5.5 0.2 0.4 0.0 14 F py 0.3 1.0 1.7 0.0 3.5 17.7 15 F s 0.4 0.0 0.0 0.0 0.0 0.0 15 F pz 0.1 2.5 2.3 0.0 3.1 9.2 15 F px 3.1 1.8 5.8 0.3 7.5 0.0 15 F py 6.2 0.0 0.0 0.2 7.4 5.5 16 F s 0.4 0.1 0.0 0.0 0.0 0.0 16 F pz 0.2 4.2 0.8 0.5 2.2 0.0 16 F px 2.0 8.1 3.6 0.0 7.5 5.6 16 F py 8.3 0.1 0.8 0.8 6.8 0.1 17 F s 0.6 0.0 0.0 0.0 0.0 0.0 17 F pz 6.0 1.9 1.2 0.1 0.2 0.0 17 F px 1.9 7.1 2.5 0.7 0.3 0.4 17 F py 2.1 3.2 1.0 0.7 3.1 0.8 18 C s 0.0 0.4 0.0 0.3 0.0 0.1 18 C px 0.1 0.1 0.0 2.2 0.1 0.0 18 C py 0.0 1.6 0.2 1.5 0.2 0.6 19 H s 0.0 0.2 0.0 1.4 0.0 0.0 20 H s 0.0 0.6 0.1 0.4 0.1 0.2 21 C s 0.0 0.3 0.0 0.2 0.1 0.2 21 C px 0.1 0.0 0.1 0.5 0.2 0.8 21 C py 0.0 1.6 0.7 2.0 0.6 1.3 22 H s 0.0 0.7 0.4 0.6 0.1 0.2 23 H s 0.0 0.2 0.0 0.4 0.2 0.5 24 H s 0.0 0.2 0.0 0.5 0.2 0.5 25 C s 0.0 0.3 0.0 0.1 0.0 0.0 25 C pz 0.0 0.6 0.1 0.3 0.0 0.1 25 C px 0.1 0.0 1.0 0.3 0.0 0.0 25 C py 0.1 0.4 0.3 0.0 0.1 0.6 26 H s 0.0 0.5 0.0 0.0 0.0 0.2 28 H s 0.0 0.3 0.6 0.2 0.0 0.2 29 C s 0.0 0.4 0.0 0.1 0.0 0.0 29 C pz 0.1 1.4 0.1 0.1 0.0 0.2 29 C px 0.0 0.0 0.7 0.3 0.0 0.0 29 C py 0.0 0.2 0.2 0.1 0.1 0.4 30 H s 0.1 0.3 0.1 0.0 0.0 0.3 31 H s 0.0 0.6 0.1 0.0 0.0 0.0 32 H s 0.0 0.5 0.2 0.2 0.0 0.0 33 H s 0.0 0.6 0.1 0.4 0.1 0.1 34 F s 0.8 0.0 0.0 0.0 0.0 0.0 34 F pz 0.1 0.0 0.4 0.0 12.8 0.0 34 F px 17.5 0.0 0.3 0.0 7.1 0.2 34 F py 0.1 1.8 0.0 2.1 0.1 18.0 35 F s 0.7 0.0 0.0 0.0 0.0 0.0 35 F pz 14.2 0.0 0.4 0.0 1.9 0.4 35 F px 1.0 0.0 0.3 0.0 22.0 0.0 35 F py 0.1 0.2 0.0 0.1 0.2 2.2 36 C s 0.0 0.0 1.2 2.9 0.0 0.0 36 C pz 0.0 0.2 0.0 0.1 0.0 0.2 36 C px 0.1 0.9 4.7 6.0 0.0 1.8 36 C py 0.2 3.5 3.4 2.3 0.2 0.1 36 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 37 S s 0.4 0.3 4.1 2.4 0.0 0.1 37 S px 0.0 0.0 0.9 5.0 0.0 0.1 37 S py 0.3 0.1 0.8 0.3 0.0 0.0 37 S dx2y2 0.0 0.0 0.0 0.4 0.0 0.0 38 H s 0.0 0.1 4.9 7.3 0.0 0.7 38 H px 0.0 0.0 0.3 0.5 0.0 0.0 66 67 68 69 70 71 -0.69725 -0.69630 -0.68111 -0.67189 -0.66574 -0.65656 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C px 0.1 0.0 0.0 0.2 0.8 0.0 0 C py 0.4 0.1 0.1 0.1 1.3 0.0 1 C s 0.1 0.0 0.0 0.0 0.0 0.0 1 C px 0.6 0.2 0.1 0.0 0.1 0.0 1 C py 1.9 0.3 0.3 0.5 7.7 0.0 2 C s 0.0 0.0 0.0 0.1 0.3 0.0 2 C pz 0.1 0.0 0.1 0.1 0.4 0.3 2 C px 2.5 0.5 0.3 0.0 0.2 0.0 2 C py 0.3 0.0 0.0 0.1 3.1 0.0 3 C s 0.0 0.0 0.0 0.1 1.6 0.0 3 C pz 0.2 0.0 0.0 0.1 2.0 0.1 3 C px 0.1 0.0 0.0 0.1 0.2 0.0 3 C py 1.6 0.3 0.2 0.0 0.6 0.0 4 S s 0.5 0.2 0.1 0.1 0.4 0.0 4 S pz 0.1 0.0 0.0 0.0 0.6 0.0 4 S px 0.5 0.1 0.1 0.0 0.0 0.0 4 S py 0.0 0.0 0.0 0.3 1.5 0.0 4 S dxy 0.0 0.0 0.0 0.0 0.1 0.0 5 H s 1.1 0.3 0.1 0.2 2.8 0.0 5 H px 0.1 0.0 0.0 0.0 0.1 0.0 6 C s 0.0 0.0 0.0 0.1 0.6 0.0 6 C pz 0.1 0.0 0.1 0.0 0.0 0.1 6 C px 0.3 0.0 0.1 0.1 1.9 0.0 6 C py 0.2 0.1 0.0 0.1 3.2 0.0 7 C s 0.4 0.1 0.0 0.0 0.4 0.0 7 C px 0.0 0.0 0.0 0.2 1.5 0.1 7 C py 0.3 0.1 0.0 0.2 5.9 0.0 8 C s 0.0 0.0 0.0 0.0 1.3 0.0 8 C pz 0.1 0.0 0.1 0.0 0.5 0.0 8 C px 0.0 0.0 0.0 0.2 1.9 0.1 8 C py 1.2 0.1 0.1 0.0 0.6 0.1 9 C s 0.2 0.0 0.0 0.1 0.9 0.0 9 C pz 0.0 0.0 0.2 0.1 0.1 0.4 9 C px 0.4 0.0 0.1 0.0 0.2 0.0 9 C py 0.9 0.1 0.2 0.0 0.5 0.0 10 C s 0.0 0.0 0.0 0.1 0.6 0.0 10 C pz 0.0 0.1 0.3 0.2 0.0 0.5 10 C px 1.4 0.4 0.2 0.1 0.0 0.0 10 C py 1.1 0.1 0.2 0.0 0.0 0.0 11 C pz 0.3 0.1 0.0 0.2 0.0 0.4 11 C px 0.1 0.0 0.0 0.1 0.0 0.0 11 C py 0.3 0.0 0.0 0.0 0.0 0.2 11 C dz2 0.1 0.0 0.1 0.0 0.0 0.1 11 C dxz 0.0 0.1 0.4 0.2 0.0 0.1 11 C dyz 0.0 0.1 0.0 0.0 0.0 0.0 11 C dxy 0.1 0.1 0.0 0.1 0.0 0.0 12 C pz 0.1 0.0 0.5 0.0 0.0 0.8 12 C px 0.1 0.0 0.2 0.0 0.0 0.1 12 C py 0.7 0.0 0.0 0.0 0.0 0.0 12 C dz2 0.0 0.0 0.1 0.0 0.0 0.6 12 C dxz 0.0 0.0 0.3 0.0 0.0 0.0 12 C dyz 0.2 0.6 0.0 0.2 0.0 0.0 12 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 12 C dxy 0.3 0.1 0.0 0.1 0.0 0.0 13 C s 0.2 0.0 0.0 0.0 0.0 0.0 13 C pz 0.0 0.2 0.0 0.3 0.0 0.5 13 C px 0.7 0.1 0.0 0.1 0.0 0.0 13 C py 0.3 0.1 0.0 0.1 0.2 0.1 13 C dz2 0.3 0.1 0.1 0.0 0.2 0.0 13 C dxz 0.1 0.2 0.3 0.4 0.0 0.1 13 C dyz 0.2 0.1 0.0 0.0 0.0 0.2 13 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 14 F pz 0.0 0.0 0.8 2.6 0.3 3.2 14 F px 4.6 5.2 24.5 8.8 3.4 2.3 14 F py 0.2 5.6 3.0 0.1 0.0 3.0 15 F pz 0.0 0.0 1.8 0.0 0.0 5.9 15 F px 4.2 10.2 13.8 10.9 0.2 1.4 15 F py 1.3 0.1 3.3 2.4 0.4 0.2 16 F pz 4.1 0.4 1.3 0.0 0.4 5.5 16 F px 0.3 8.9 10.5 18.2 0.1 1.3 16 F py 8.5 0.3 1.9 1.0 1.3 0.0 17 F pz 0.0 0.1 0.5 3.7 0.0 5.4 17 F px 5.3 8.8 18.1 11.0 4.3 2.4 17 F py 17.7 0.9 1.0 0.8 0.8 2.6 18 C s 0.1 0.0 0.0 0.0 0.1 0.0 18 C px 0.3 0.1 0.0 0.2 6.3 0.0 18 C py 0.6 0.1 0.0 0.0 0.3 0.1 18 C dxy 0.0 0.0 0.0 0.0 0.1 0.0 19 H s 0.2 0.1 0.0 0.1 3.1 0.0 19 H px 0.0 0.0 0.0 0.0 0.1 0.0 20 H s 0.2 0.0 0.0 0.0 0.0 0.0 21 C px 0.2 0.0 0.0 0.1 1.9 0.0 21 C py 0.4 0.1 0.1 0.1 0.1 0.0 22 H s 0.1 0.0 0.0 0.1 0.5 0.0 23 H s 0.2 0.0 0.0 0.0 0.2 0.0 24 H s 0.1 0.0 0.0 0.0 0.5 0.0 25 C s 0.0 0.0 0.0 0.0 0.2 0.0 25 C pz 0.0 0.0 0.0 0.1 2.7 0.0 25 C px 0.0 0.0 0.0 0.1 0.6 0.1 25 C py 0.3 0.0 0.1 0.0 0.1 0.1 26 H s 0.1 0.0 0.0 0.0 0.5 0.1 27 H s 0.1 0.0 0.0 0.0 1.2 0.0 29 C s 0.0 0.0 0.0 0.0 0.3 0.0 29 C pz 0.0 0.0 0.0 0.2 3.7 0.0 29 C py 0.5 0.1 0.1 0.1 0.9 0.0 29 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 30 H s 0.1 0.0 0.0 0.0 0.2 0.0 31 H s 0.1 0.0 0.0 0.1 1.0 0.0 32 H s 0.1 0.0 0.0 0.0 0.9 0.1 33 H s 0.1 0.0 0.0 0.0 0.0 0.0 34 F pz 0.3 0.4 0.0 0.4 0.0 36.6 34 F px 0.6 0.1 2.1 0.0 0.1 0.4 34 F py 12.5 21.9 0.0 10.9 2.1 0.4 35 F pz 0.9 0.1 0.7 0.0 0.2 4.9 35 F px 0.3 0.3 10.6 0.0 0.2 17.5 35 F py 13.0 29.9 0.0 20.7 0.8 0.1 36 C pz 0.1 0.0 0.0 0.0 0.2 0.0 36 C px 0.1 0.0 0.2 0.0 0.4 0.1 36 C py 0.1 0.0 0.0 0.4 3.8 0.1 37 S s 0.0 0.0 0.0 0.1 0.4 0.0 37 S px 0.0 0.0 0.0 0.1 1.0 0.1 37 S py 0.2 0.1 0.0 0.3 5.6 0.0 37 S dx2y2 0.0 0.0 0.0 0.0 0.5 0.0 38 H s 0.0 0.1 0.1 0.1 0.6 0.0 72 73 74 75 76 77 -0.64753 -0.64585 -0.64142 -0.63677 -0.62201 -0.61918 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.2 0.0 0.3 0.2 0.1 0 C pz 0.0 0.3 0.0 0.0 0.1 0.7 0 C px 0.3 2.4 0.2 5.7 0.1 1.0 0 C py 0.0 0.0 0.1 1.5 0.1 0.8 1 C s 0.0 0.0 0.0 0.1 0.1 0.0 1 C pz 0.0 0.1 0.0 0.3 0.1 0.4 1 C px 0.2 0.9 0.2 5.1 1.4 0.7 1 C py 0.0 0.6 0.0 0.9 3.6 0.3 1 C dxy 0.0 0.0 0.0 0.0 0.1 0.0 2 C s 0.0 0.1 0.0 0.2 0.0 0.0 2 C pz 0.0 0.6 0.0 1.4 0.0 1.6 2 C px 0.0 0.0 0.0 0.1 0.8 0.0 2 C py 0.0 0.7 0.0 0.1 2.4 0.0 3 C s 0.0 0.0 0.0 0.4 0.2 0.2 3 C pz 0.1 1.3 0.0 2.2 1.7 3.5 3 C px 0.1 0.5 0.0 1.0 2.0 0.0 3 C py 0.2 2.6 0.0 0.2 1.9 0.8 4 S s 0.0 0.1 0.0 0.0 0.9 0.1 4 S pz 0.1 0.7 0.0 0.0 0.2 2.0 4 S px 0.0 0.0 0.0 0.4 0.5 0.0 4 S py 0.1 1.2 0.0 1.4 0.0 0.1 4 S dx2y2 0.0 0.1 0.0 0.1 0.0 0.0 5 H s 0.1 0.0 0.1 2.8 3.5 0.4 5 H py 0.0 0.0 0.0 0.1 0.0 0.0 6 C s 0.0 0.3 0.0 0.2 0.2 0.4 6 C pz 0.0 0.0 0.0 0.5 2.0 0.4 6 C px 0.0 0.0 0.0 0.2 1.1 0.2 6 C py 0.0 0.3 0.0 0.0 0.0 0.9 7 C s 0.0 0.1 0.0 0.0 0.2 0.1 7 C pz 0.0 0.5 0.0 0.0 1.6 1.1 7 C px 0.1 2.3 0.0 0.7 0.7 0.0 7 C py 0.0 0.1 0.1 0.4 0.0 7.2 8 C s 0.0 0.0 0.0 0.0 0.2 0.1 8 C pz 0.0 0.4 0.1 0.8 5.5 1.2 8 C px 0.1 1.3 0.0 1.2 2.3 0.0 8 C py 0.2 4.0 0.0 0.6 0.2 0.8 8 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 9 C s 0.0 0.5 0.0 0.7 0.0 0.2 9 C pz 0.0 0.0 0.0 0.3 0.1 0.0 9 C px 0.0 0.5 0.2 1.6 0.9 1.4 9 C py 0.0 1.2 0.0 0.9 1.5 0.6 10 C s 0.1 0.1 0.0 0.9 0.4 0.0 10 C pz 0.0 0.3 0.0 0.8 0.0 0.2 10 C px 0.0 1.0 0.1 1.0 1.0 0.7 10 C py 0.0 2.0 0.0 0.0 2.3 0.9 10 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.1 11 C s 0.0 0.2 0.1 0.5 0.2 0.1 11 C pz 0.5 0.2 0.5 0.3 0.1 0.0 11 C px 0.0 0.0 0.1 0.9 0.0 0.4 11 C py 0.1 0.8 0.1 1.2 0.4 0.1 11 C dz2 0.3 0.1 0.3 0.2 0.0 0.0 11 C dyz 0.1 0.2 0.0 0.3 0.1 0.0 11 C dx2y2 0.1 0.0 0.0 0.2 0.0 0.1 12 C s 0.0 0.6 0.0 0.0 0.0 0.2 12 C pz 0.2 0.7 0.0 0.1 0.0 0.2 12 C px 0.1 1.7 0.0 0.1 0.0 0.4 12 C py 0.0 0.0 0.1 0.1 0.2 0.2 12 C dz2 0.3 0.1 0.0 0.0 0.0 0.0 12 C dxz 0.0 0.4 0.0 0.0 0.0 0.0 13 C s 0.0 0.4 0.0 0.2 0.3 0.5 13 C pz 0.4 0.2 0.5 0.0 0.0 0.1 13 C px 0.0 0.1 0.0 0.6 0.9 0.1 13 C py 0.0 2.0 0.1 0.4 0.6 1.5 13 C dz2 0.1 0.4 0.2 0.1 0.2 0.2 13 C dyz 0.2 0.1 0.3 0.1 0.0 0.0 13 C dx2y2 0.0 0.0 0.0 0.1 0.1 0.0 13 C dxy 0.0 0.0 0.0 0.1 0.1 0.0 14 F pz 5.3 0.5 5.1 0.1 0.2 0.0 14 F px 0.3 0.1 0.0 7.2 0.0 1.4 14 F py 13.6 5.9 10.8 6.8 1.4 0.2 15 F pz 21.2 0.0 18.7 0.0 0.1 0.0 15 F px 0.5 0.3 1.0 2.6 0.0 0.7 15 F py 0.4 0.7 1.0 2.1 0.4 0.1 16 F pz 11.8 0.3 22.9 0.1 0.0 0.0 16 F px 0.3 1.7 1.0 1.3 2.3 0.4 16 F py 1.7 3.6 4.5 1.2 1.6 1.7 17 F pz 5.8 0.4 11.8 0.3 0.0 0.1 17 F px 0.0 0.1 0.1 1.5 3.5 0.9 17 F py 5.7 6.7 14.4 2.7 1.2 3.6 18 C pz 0.0 0.1 0.0 0.0 2.0 3.1 18 C px 0.0 0.3 0.1 0.0 1.9 6.3 18 C py 0.1 3.0 0.0 1.3 0.3 0.9 18 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 19 H s 0.0 0.3 0.0 0.0 1.1 3.2 20 H s 0.1 1.2 0.0 0.3 0.1 0.4 21 C s 0.0 0.0 0.0 0.1 0.0 0.0 21 C pz 0.0 0.1 0.0 0.1 0.1 1.6 21 C px 0.1 0.5 0.0 0.1 0.2 0.0 21 C py 0.3 2.9 0.2 7.5 0.1 1.7 21 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 22 H s 0.2 1.7 0.1 3.0 0.2 0.5 22 H px 0.0 0.0 0.0 0.1 0.0 0.0 23 H s 0.0 0.0 0.0 0.0 0.2 0.2 24 H s 0.0 0.1 0.0 0.2 0.0 1.0 25 C s 0.0 0.0 0.0 0.1 0.3 0.0 25 C pz 0.0 0.0 0.1 1.6 6.2 0.3 25 C px 0.0 0.6 0.0 0.9 1.9 0.0 25 C py 0.2 2.6 0.0 0.4 0.1 5.7 25 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 26 H s 0.1 1.1 0.0 0.2 0.0 1.7 27 H s 0.0 0.7 0.0 0.8 0.5 1.4 28 H s 0.0 0.0 0.0 0.7 3.2 0.6 28 H px 0.0 0.0 0.0 0.0 0.1 0.0 29 C s 0.0 0.1 0.0 0.1 0.1 0.1 29 C pz 0.0 0.2 0.1 3.0 4.2 1.9 29 C px 0.1 0.1 0.0 1.7 1.1 0.0 29 C py 0.2 2.5 0.0 0.0 2.2 6.1 30 H s 0.0 0.4 0.0 0.6 3.1 0.7 30 H py 0.0 0.0 0.0 0.0 0.1 0.0 31 H s 0.1 0.7 0.0 0.0 0.5 1.5 31 H px 0.0 0.0 0.0 0.0 0.0 0.1 32 H s 0.0 0.4 0.0 1.6 0.3 2.2 32 H px 0.0 0.0 0.0 0.0 0.0 0.1 33 H s 0.0 0.4 0.0 0.4 1.7 1.3 33 H px 0.0 0.0 0.0 0.0 0.0 0.1 34 F pz 16.1 0.1 0.1 0.4 0.0 0.2 34 F px 0.5 1.9 0.0 0.2 0.0 0.6 34 F py 0.1 0.0 1.3 0.4 0.4 0.4 35 F pz 1.8 1.4 0.0 0.3 0.1 0.3 35 F px 8.0 12.7 0.5 0.1 0.3 0.5 35 F py 0.2 0.0 1.7 0.5 0.4 0.5 36 C pz 0.0 0.9 0.0 0.0 1.0 1.7 36 C px 0.3 2.5 0.1 2.8 3.4 2.7 36 C py 0.0 0.9 0.0 0.1 0.5 1.7 37 S s 0.0 0.0 0.0 0.2 1.4 0.0 37 S pz 0.0 0.1 0.0 0.1 1.2 0.6 37 S px 0.1 0.9 0.0 0.3 0.8 0.1 37 S py 0.0 0.3 0.0 0.0 0.4 0.7 38 H s 0.1 0.6 0.0 1.2 1.8 2.2 78 79 80 81 82 83 -0.61470 -0.59989 -0.59847 -0.59358 -0.59182 -0.58535 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.3 0.1 0.0 0.0 0.0 0.0 0 C pz 0.0 0.0 2.6 2.9 0.9 0.0 0 C px 1.4 1.3 0.2 0.0 1.1 0.7 0 C py 1.6 0.1 0.1 0.0 1.1 1.0 1 C s 0.8 0.0 0.0 0.0 0.0 0.0 1 C pz 0.2 0.0 0.1 0.5 0.0 0.1 1 C px 2.5 0.5 0.0 0.0 1.1 0.7 1 C py 0.0 0.6 0.2 0.2 0.3 0.1 1 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 2 C s 0.5 0.0 0.0 0.0 0.0 0.0 2 C pz 0.5 0.2 0.1 0.6 0.1 1.1 2 C px 3.0 0.0 0.2 0.1 0.5 0.4 2 C py 0.8 1.4 0.2 0.1 0.0 0.1 2 C dx2y2 0.3 0.0 0.0 0.0 0.0 0.0 3 C s 0.0 0.4 0.0 0.2 0.1 0.0 3 C pz 0.7 0.0 0.2 1.7 0.2 1.2 3 C px 2.1 0.9 0.9 0.7 0.0 0.0 3 C py 0.2 0.5 0.0 0.0 1.3 0.8 4 S s 0.0 1.7 0.4 0.2 0.5 0.4 4 S pz 0.1 0.2 3.4 0.1 0.1 0.1 4 S px 0.3 0.9 0.1 0.1 0.4 0.3 4 S py 2.2 0.1 0.0 0.0 0.0 0.0 4 S dxy 0.1 0.0 0.0 0.0 0.0 0.0 5 H s 2.1 0.0 0.1 0.1 0.7 0.4 5 H py 0.1 0.0 0.0 0.0 0.0 0.0 6 C s 0.1 0.1 0.0 0.0 0.0 0.1 6 C pz 0.2 0.2 0.4 1.1 0.0 0.0 6 C px 1.9 0.4 0.7 0.5 0.9 1.1 6 C py 0.7 0.4 0.0 0.1 0.2 0.7 7 C s 0.4 0.0 0.0 0.1 0.0 0.1 7 C pz 0.4 3.7 2.4 0.0 1.8 0.3 7 C px 0.1 0.6 0.2 0.1 0.1 3.1 7 C py 0.1 0.4 0.2 0.3 0.1 6.7 7 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 8 C s 0.2 0.1 0.1 0.2 0.3 0.2 8 C pz 1.8 0.2 0.1 0.4 2.9 0.0 8 C px 1.1 0.2 0.8 1.0 0.8 0.0 8 C py 0.0 1.0 0.0 0.6 0.1 0.4 9 C s 0.0 0.3 0.0 0.0 0.1 0.0 9 C pz 0.1 0.0 0.0 0.7 0.0 0.5 9 C px 1.0 0.3 1.0 0.3 0.1 1.6 9 C py 6.8 0.0 0.2 0.1 0.1 0.1 9 C dx2y2 0.1 0.1 0.0 0.0 0.0 0.0 10 C s 0.0 0.2 0.0 0.0 0.1 0.1 10 C pz 0.1 0.1 0.0 0.7 0.0 1.0 10 C px 2.0 1.2 0.2 0.3 1.2 0.0 10 C py 6.5 0.0 0.0 0.0 0.0 0.1 10 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 11 C s 0.6 0.1 0.1 0.1 0.2 0.1 11 C pz 0.3 0.2 0.0 0.0 0.2 0.0 11 C px 0.6 0.4 0.3 0.0 0.0 0.5 11 C py 1.2 0.6 0.1 0.1 0.6 0.1 11 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 11 C dyz 0.2 0.1 0.0 0.0 0.1 0.0 11 C dx2y2 0.1 0.1 0.0 0.0 0.0 0.1 12 C s 0.2 0.8 0.1 0.0 0.2 0.2 12 C pz 0.2 0.7 0.1 0.0 0.2 0.1 12 C px 0.3 1.5 0.2 0.0 0.3 0.3 12 C py 0.2 0.0 0.3 0.2 0.3 0.3 12 C dxz 0.1 0.2 0.0 0.0 0.0 0.0 13 C s 0.0 0.0 0.3 0.1 0.1 0.2 13 C px 0.0 0.8 0.0 0.0 0.4 0.2 13 C py 0.0 0.2 0.8 0.3 0.1 0.6 13 C dxy 0.0 0.2 0.0 0.0 0.1 0.0 14 F pz 0.8 0.4 0.0 0.0 0.3 0.0 14 F px 0.9 0.5 0.4 0.0 0.0 1.0 14 F py 1.0 1.2 0.1 0.1 0.9 0.1 15 F pz 0.6 0.1 0.0 0.1 0.1 0.0 15 F px 3.6 0.9 0.4 0.0 0.1 0.4 15 F py 2.1 0.6 0.1 0.2 0.6 0.1 16 F px 0.1 1.5 0.0 0.0 0.6 0.1 16 F py 0.1 0.1 0.8 0.2 0.2 0.6 17 F pz 0.1 0.1 0.1 0.0 0.0 0.1 17 F px 0.0 1.2 0.0 0.3 0.7 0.7 17 F py 0.1 0.4 1.2 0.6 0.1 0.4 18 C pz 0.9 14.6 9.7 0.0 15.1 0.1 18 C px 0.2 5.8 0.1 1.3 0.3 1.0 18 C py 0.3 0.5 1.9 0.3 1.1 19.7 18 C dz2 0.0 0.1 0.0 0.0 0.0 0.3 18 C dyz 0.0 0.1 0.1 0.0 0.2 0.0 18 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 19 H s 0.1 3.2 0.2 0.8 0.4 1.9 19 H pz 0.0 0.2 0.1 0.0 0.2 0.0 19 H px 0.0 0.1 0.0 0.0 0.0 0.1 19 H py 0.0 0.0 0.0 0.0 0.0 0.2 20 H s 0.1 2.3 6.1 0.1 7.6 6.4 20 H pz 0.0 0.0 0.1 0.0 0.0 0.3 20 H py 0.0 0.1 0.1 0.0 0.2 0.0 21 C pz 0.0 0.0 15.8 22.1 7.1 1.3 21 C px 8.9 3.5 0.5 0.0 0.0 0.0 21 C py 0.3 4.7 0.4 0.8 3.4 2.0 21 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 21 C dxz 0.0 0.0 0.2 0.4 0.1 0.0 21 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 22 H s 2.7 4.8 0.6 0.1 1.1 0.9 22 H pz 0.0 0.0 0.2 0.2 0.1 0.0 22 H py 0.1 0.1 0.0 0.0 0.0 0.0 23 H s 1.6 0.4 6.6 8.6 3.4 0.3 23 H px 0.0 0.0 0.2 0.3 0.1 0.0 24 H s 1.5 0.3 5.2 8.2 2.3 0.6 24 H px 0.0 0.0 0.2 0.2 0.1 0.0 25 C pz 2.1 0.6 0.2 1.0 3.5 0.1 25 C px 0.8 0.0 4.9 7.7 2.2 1.4 25 C py 0.1 0.0 0.1 1.5 0.0 6.5 26 H s 0.9 0.0 0.9 1.3 1.5 3.4 26 H py 0.0 0.0 0.0 0.1 0.1 0.0 27 H s 0.3 0.1 0.1 2.3 1.0 2.7 28 H s 0.0 0.1 2.7 3.4 0.2 0.1 29 C pz 0.7 0.4 0.2 2.5 0.7 1.5 29 C px 4.3 2.7 7.7 7.7 0.1 3.2 29 C py 0.6 0.0 0.7 0.0 8.0 1.6 29 C dxy 0.0 0.0 0.1 0.1 0.0 0.0 30 H s 1.0 0.0 0.2 0.4 4.7 2.0 31 H s 1.4 1.3 4.4 4.3 0.4 1.5 32 H s 1.2 0.6 1.4 2.0 1.3 0.7 33 H s 0.5 9.5 2.0 0.2 4.3 2.8 33 H pz 0.0 0.2 0.0 0.0 0.0 0.2 33 H py 0.0 0.1 0.1 0.0 0.2 0.1 34 F pz 0.4 0.5 0.1 0.0 0.1 0.0 34 F px 0.4 1.7 0.3 0.0 0.3 0.4 34 F py 0.3 0.0 0.3 0.1 0.3 0.2 35 F pz 0.5 1.1 0.1 0.0 0.3 0.2 35 F px 0.4 1.3 0.1 0.0 0.3 0.4 35 F py 0.4 0.0 0.4 0.2 0.3 0.4 36 C s 0.3 0.3 0.0 0.1 0.0 0.8 36 C pz 0.4 0.4 0.8 0.2 0.1 0.1 36 C px 2.4 0.9 0.8 1.2 0.8 0.5 36 C py 0.1 1.1 0.0 0.2 0.0 0.8 36 C dx2y2 0.1 0.1 0.0 0.1 0.0 0.0 36 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 37 S s 1.0 0.2 0.1 0.0 0.0 0.0 37 S pz 0.2 1.0 0.0 0.3 0.2 0.0 37 S px 0.0 0.4 0.1 0.1 0.1 0.6 37 S py 1.0 0.0 0.0 0.1 0.1 0.3 37 S dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 38 H s 2.4 1.6 0.4 1.3 0.8 0.0 84 85 86 87 88 89 -0.56921 -0.56095 -0.55478 -0.54703 -0.52022 -0.51214 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.0 0.1 0.0 0.1 0.0 0.2 0 C px 0.7 3.4 1.5 0.3 0.0 0.1 0 C py 0.8 3.1 1.5 1.3 0.1 1.0 0 C dx2y2 0.1 0.3 0.1 0.0 0.0 0.0 1 C s 0.1 0.1 0.0 0.0 0.0 0.0 1 C pz 0.0 0.0 0.3 0.2 0.0 0.3 1 C px 0.6 2.4 0.9 0.5 0.0 0.0 1 C py 0.3 3.1 2.7 0.3 1.1 0.0 1 C dx2y2 0.1 0.3 0.1 0.1 0.0 0.0 2 C s 0.0 0.5 0.1 0.2 0.2 0.0 2 C pz 0.0 0.1 0.2 0.3 0.1 1.6 2 C px 0.3 1.7 0.4 2.9 0.1 0.2 2 C py 0.8 2.1 2.3 0.9 2.4 0.0 2 C dx2y2 0.0 0.1 0.1 0.0 0.0 0.0 3 C s 0.0 0.0 0.3 0.1 0.0 0.1 3 C pz 0.0 0.1 0.4 3.0 1.0 9.8 3 C px 0.2 0.1 0.0 0.5 0.4 0.0 3 C py 0.0 0.0 0.0 2.0 0.5 0.2 3 C dz2 0.0 0.0 0.0 0.1 0.1 0.1 3 C dyz 0.0 0.0 0.0 0.1 0.0 0.1 4 S s 0.2 0.1 0.0 0.0 0.0 0.0 4 S pz 0.1 0.0 0.0 0.7 0.0 1.3 4 S px 0.1 0.3 0.5 0.2 0.0 0.1 4 S py 0.0 0.0 0.0 0.7 0.1 2.0 4 S dxy 0.0 0.0 0.0 0.1 0.0 0.1 5 H s 0.0 0.1 0.4 0.7 0.5 0.0 6 C s 0.1 0.6 0.6 0.7 0.1 0.0 6 C pz 0.0 0.1 0.5 0.2 0.5 0.4 6 C px 0.6 0.8 4.0 1.3 0.0 0.1 6 C py 0.9 1.8 0.0 4.9 1.6 0.7 6 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 7 C pz 0.0 0.1 0.3 0.0 0.4 0.3 7 C px 0.0 0.4 0.0 1.1 0.1 0.8 7 C py 0.1 0.7 1.9 0.4 2.6 0.0 7 C dxy 0.0 0.0 0.1 0.0 0.2 0.0 8 C s 0.0 0.0 0.0 0.4 0.0 0.0 8 C pz 0.0 0.3 2.9 0.5 1.5 8.6 8 C px 0.7 0.1 0.3 0.5 2.4 0.0 8 C py 0.1 0.0 0.9 0.0 1.3 0.5 8 C dz2 0.0 0.0 0.1 0.0 0.1 0.2 8 C dyz 0.0 0.0 0.1 0.0 0.0 0.1 8 C dxy 0.0 0.0 0.1 0.1 0.1 0.0 9 C s 0.1 0.2 0.0 0.1 0.1 0.0 9 C pz 0.1 0.1 0.1 0.0 0.2 0.1 9 C px 4.2 0.8 0.1 0.5 1.2 0.0 9 C py 0.5 0.1 3.6 1.9 0.3 0.1 9 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 10 C s 0.1 0.3 0.0 0.0 0.1 0.0 10 C pz 0.0 0.1 0.1 0.1 0.0 0.7 10 C px 3.9 0.5 0.0 0.1 1.2 0.5 10 C py 1.0 0.7 3.0 1.9 0.2 0.4 10 C dx2y2 0.0 0.0 0.2 0.0 0.1 0.0 11 C s 0.0 0.3 0.0 0.0 0.3 0.1 11 C pz 0.1 0.1 0.0 0.0 0.6 0.1 11 C px 2.9 0.1 0.4 0.0 3.5 0.1 11 C py 0.3 0.5 0.1 0.1 2.1 0.3 11 C dyz 0.0 0.0 0.0 0.0 0.1 0.0 11 C dx2y2 0.4 0.0 0.1 0.0 0.1 0.0 11 C dxy 0.2 0.0 0.0 0.0 0.2 0.0 12 C s 1.4 0.0 0.0 0.1 0.0 0.0 12 C pz 1.1 0.0 0.0 0.1 0.1 0.0 12 C px 2.2 0.0 0.0 0.1 0.0 0.1 12 C py 0.0 0.9 0.1 0.0 10.1 1.5 12 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 12 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 12 C dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 12 C dxy 0.0 0.1 0.0 0.0 0.6 0.1 13 C s 0.0 0.1 0.2 0.0 0.4 0.0 13 C pz 0.1 0.1 0.0 0.0 0.4 0.1 13 C px 3.3 0.2 0.4 0.0 3.7 1.4 13 C py 0.2 0.4 0.2 0.0 1.8 0.2 13 C dx2y2 0.2 0.0 0.1 0.0 0.0 0.0 13 C dxy 0.4 0.0 0.0 0.0 0.4 0.1 14 F pz 0.1 0.2 0.0 0.0 0.5 0.0 14 F px 3.3 0.1 0.2 0.0 2.0 0.1 14 F py 0.4 0.3 0.1 0.0 1.0 0.1 15 F pz 0.1 0.0 0.0 0.0 0.2 0.0 15 F px 2.7 0.0 1.1 0.0 1.7 0.1 15 F py 0.1 0.5 0.0 0.1 1.5 0.3 16 F px 3.1 0.2 0.5 0.0 1.9 0.9 16 F py 0.0 0.3 0.3 0.0 1.3 0.1 17 F pz 0.1 0.1 0.0 0.0 0.3 0.1 17 F px 3.7 0.3 0.3 0.1 2.0 0.4 17 F py 0.2 0.3 0.1 0.0 0.9 0.2 18 C pz 0.2 0.5 1.6 0.0 0.6 0.2 18 C px 4.2 3.9 0.3 6.5 0.1 0.6 18 C py 1.2 0.0 2.3 0.1 2.8 0.0 18 C dx2y2 0.1 0.1 0.0 0.1 0.0 0.0 19 H s 3.2 2.4 0.5 4.5 0.4 0.4 20 H s 1.2 0.5 0.0 0.2 0.2 0.1 21 C pz 0.1 0.5 0.1 0.5 0.0 0.2 21 C px 6.8 16.5 6.6 0.0 0.2 0.1 21 C py 0.0 0.4 0.4 1.7 0.1 0.9 21 C dz2 0.1 0.3 0.1 0.0 0.0 0.0 21 C dx2y2 0.0 0.1 0.1 0.0 0.0 0.0 22 H s 2.1 3.6 1.2 0.8 0.0 0.6 22 H py 0.1 0.2 0.1 0.0 0.0 0.0 23 H s 1.1 2.7 2.2 0.2 0.1 0.1 23 H pz 0.1 0.2 0.1 0.0 0.0 0.0 24 H s 1.9 5.2 0.9 0.2 0.0 0.0 24 H pz 0.1 0.2 0.1 0.0 0.0 0.0 25 C s 0.0 0.0 0.0 0.0 0.0 0.1 25 C pz 0.1 0.0 1.6 0.0 1.8 10.7 25 C px 5.2 0.4 4.3 6.5 4.1 0.0 25 C py 2.1 6.0 9.8 2.2 0.0 7.3 25 C dz2 0.0 0.0 0.1 0.0 0.0 0.1 25 C dyz 0.0 0.0 0.1 0.0 0.0 0.3 25 C dx2y2 0.0 0.1 0.2 0.0 0.0 0.1 25 C dxy 0.1 0.0 0.0 0.2 0.1 0.1 26 H s 3.7 0.8 0.5 5.3 2.6 0.9 26 H pz 0.0 0.0 0.0 0.0 0.0 0.2 26 H px 0.0 0.1 0.1 0.0 0.0 0.1 27 H s 0.5 2.9 3.9 0.5 0.4 10.6 27 H pz 0.0 0.1 0.2 0.0 0.0 0.0 27 H py 0.0 0.0 0.0 0.0 0.0 0.2 28 H s 1.3 1.5 7.8 1.8 1.4 0.1 28 H pz 0.0 0.0 0.0 0.0 0.1 0.2 28 H px 0.0 0.1 0.2 0.0 0.0 0.0 29 C pz 0.0 0.0 0.0 1.2 1.7 9.7 29 C px 5.4 0.1 2.3 2.9 0.2 0.3 29 C py 0.0 5.8 4.0 7.1 0.1 3.9 29 C dyz 0.0 0.0 0.0 0.1 0.0 0.2 30 H s 0.0 2.8 2.1 1.9 0.5 7.4 30 H py 0.0 0.0 0.0 0.0 0.0 0.2 31 H s 2.0 0.5 3.1 0.0 0.0 0.1 31 H pz 0.0 0.0 0.0 0.0 0.0 0.1 32 H s 2.1 1.6 0.0 6.8 0.2 0.7 32 H pz 0.0 0.0 0.0 0.0 0.0 0.2 32 H px 0.0 0.1 0.0 0.1 0.0 0.0 33 H s 0.2 0.0 2.4 0.6 1.5 0.2 34 F pz 0.4 0.0 0.0 0.0 0.0 0.0 34 F px 2.5 0.0 0.0 0.1 0.0 0.1 34 F py 0.0 0.5 0.1 0.0 4.9 0.7 35 F pz 1.2 0.0 0.0 0.1 0.0 0.0 35 F px 1.1 0.0 0.0 0.0 0.0 0.0 35 F py 0.0 0.6 0.1 0.0 4.5 0.6 36 C s 0.1 0.0 0.1 0.2 0.0 0.0 36 C pz 0.1 0.0 0.4 0.0 0.2 0.9 36 C px 1.1 0.3 0.2 1.1 1.0 0.1 36 C py 0.0 0.1 1.6 0.3 5.2 0.1 36 C dxy 0.0 0.0 0.0 0.0 0.1 0.0 37 S s 0.5 1.2 0.1 1.9 0.7 0.0 37 S pz 0.0 0.1 0.6 0.2 0.8 0.6 37 S px 0.1 0.0 0.4 0.1 0.7 1.0 37 S py 1.2 4.1 0.4 10.0 1.6 0.1 37 S dx2y2 0.1 0.2 0.0 0.5 0.0 0.1 38 H s 1.1 0.2 0.4 0.3 0.1 0.2 90 91 92 93 94 95 -0.50821 -0.50076 -0.49531 -0.48612 -0.47242 -0.45161 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.3 0.0 0 C pz 0.1 0.0 0.2 2.5 0.2 0.1 0 C px 0.4 3.1 1.2 0.0 1.3 0.2 0 C py 6.1 4.6 1.5 0.3 1.6 0.2 0 C dx2y2 0.0 0.1 0.1 0.0 0.1 0.1 0 C dxy 0.4 0.3 0.2 0.0 0.0 0.0 1 C s 0.0 0.1 0.3 0.0 0.0 0.2 1 C pz 0.2 0.1 0.6 6.9 0.2 0.0 1 C px 0.2 2.4 1.3 0.0 0.7 0.2 1 C py 1.0 0.1 2.9 0.3 0.8 0.2 1 C dxy 0.2 0.2 0.4 0.0 0.0 0.0 2 C s 0.0 0.2 0.0 0.0 0.4 0.0 2 C pz 0.5 0.4 0.6 10.5 0.0 0.0 2 C px 0.0 0.0 1.1 0.5 4.8 1.2 2 C py 1.1 0.0 2.4 0.2 2.4 0.0 2 C dxz 0.0 0.0 0.0 0.1 0.0 0.0 2 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.2 2 C dxy 0.1 0.0 0.2 0.0 0.2 0.0 3 C s 0.0 0.1 0.1 0.1 0.1 0.0 3 C pz 0.1 0.3 0.0 2.0 0.2 0.3 3 C px 4.9 0.0 0.4 0.1 7.0 5.8 3 C py 1.1 0.3 5.4 1.7 1.9 5.6 3 C dz2 0.0 0.0 0.0 0.2 0.1 0.1 3 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 3 C dyz 0.1 0.0 0.2 0.0 0.1 0.1 3 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 3 C dxy 0.0 0.0 0.0 0.0 0.3 0.4 4 S s 0.0 1.7 1.4 0.0 2.7 1.3 4 S pz 0.0 0.0 0.0 1.9 1.2 2.3 4 S px 0.0 7.6 9.7 0.0 14.5 19.1 4 S py 10.5 7.7 2.0 0.3 0.4 3.6 4 S dz2 0.0 0.1 0.1 0.0 0.2 0.1 4 S dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 4 S dxy 0.6 0.2 0.0 0.0 0.0 0.3 5 H s 1.1 1.5 3.2 0.0 0.0 0.1 6 C s 0.0 0.1 0.1 0.0 0.0 0.1 6 C pz 0.0 0.3 0.1 5.1 0.3 0.1 6 C px 0.9 1.4 0.3 0.2 0.1 4.6 6 C py 1.8 1.6 0.3 0.0 1.3 4.3 6 C dx2y2 0.1 0.1 0.1 0.0 0.2 0.2 6 C dxy 0.1 0.0 0.2 0.0 0.0 0.1 7 C s 0.0 0.0 0.0 0.0 0.1 0.2 7 C pz 0.0 0.2 0.1 2.0 0.1 0.3 7 C px 0.1 7.5 5.7 0.0 2.5 1.6 7 C py 0.9 0.0 1.4 0.0 0.3 0.0 7 C dx2y2 0.0 0.5 0.2 0.0 0.3 0.1 7 C dxy 0.2 0.1 0.0 0.0 0.0 0.0 8 C s 0.1 0.2 0.3 0.1 0.0 0.0 8 C pz 0.4 0.9 0.2 1.0 0.8 0.2 8 C px 4.3 3.6 0.5 0.1 0.1 3.9 8 C py 1.3 0.0 2.7 0.1 5.7 4.4 8 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 8 C dyz 0.0 0.0 0.1 0.1 0.0 0.1 8 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.1 8 C dxy 0.0 0.1 0.1 0.0 0.3 0.1 9 C pz 0.3 0.1 0.9 6.4 0.5 0.1 9 C px 1.5 0.6 0.4 0.8 0.0 0.6 9 C py 1.6 1.1 1.0 0.0 0.9 0.1 9 C dx2y2 0.2 0.2 0.0 0.0 0.0 0.3 10 C pz 0.4 0.3 1.0 12.7 0.4 0.0 10 C px 0.2 0.0 0.8 0.5 1.6 0.6 10 C py 1.6 1.1 1.0 0.0 0.5 0.7 10 C dx2y2 0.1 0.0 0.1 0.0 0.2 0.0 10 C dxy 0.0 0.0 0.2 0.1 0.2 0.1 11 C pz 0.0 0.0 0.1 0.1 0.0 0.0 11 C px 2.8 1.8 0.5 0.7 0.0 1.4 11 C py 0.2 0.1 0.3 0.2 0.0 0.0 11 C dx2y2 0.1 0.1 0.0 0.0 0.0 0.0 11 C dxy 0.1 0.0 0.1 0.0 0.0 0.0 12 C s 0.1 0.0 0.0 0.0 0.1 0.0 12 C pz 0.1 0.0 0.0 0.1 0.0 0.0 12 C px 0.1 0.0 0.0 0.0 0.1 0.0 12 C py 0.8 0.8 2.4 1.0 0.5 0.7 12 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 13 C s 0.2 0.1 0.0 0.0 0.1 0.0 13 C pz 0.0 0.0 0.1 0.3 0.0 0.0 13 C px 0.2 0.0 2.7 0.7 2.3 0.3 13 C py 0.2 0.2 0.2 0.0 0.0 0.0 13 C dxy 0.0 0.0 0.1 0.0 0.1 0.0 14 F pz 0.0 0.0 0.0 0.2 0.0 0.0 14 F px 1.4 0.8 0.4 0.0 0.0 0.5 14 F py 0.1 0.0 0.1 0.3 0.0 0.0 15 F px 1.2 0.3 0.2 0.6 0.1 0.4 15 F py 0.1 0.0 0.6 0.0 0.0 0.0 16 F px 0.1 0.0 1.7 0.0 0.7 0.0 16 F py 0.1 0.2 0.0 0.3 0.0 0.0 17 F px 0.2 0.0 0.8 1.4 0.5 0.0 17 F py 0.1 0.1 0.2 0.1 0.0 0.0 18 C pz 0.0 0.2 0.0 0.9 0.0 0.1 18 C px 0.2 3.7 2.4 0.0 0.5 0.1 18 C py 1.3 0.6 0.5 0.0 0.9 0.0 18 C dx2y2 0.0 0.2 0.2 0.0 0.0 0.0 19 H s 0.0 2.5 2.6 0.0 0.1 0.1 20 H s 0.2 0.1 0.7 0.5 0.1 0.0 21 C s 0.1 0.0 0.0 0.0 0.0 0.1 21 C pz 0.1 0.0 0.1 1.1 0.1 0.0 21 C px 0.1 0.8 0.0 0.0 0.2 0.0 21 C py 5.3 2.4 0.5 0.2 0.2 0.7 21 C dxy 0.2 0.2 0.0 0.0 0.0 0.0 22 H s 2.8 2.6 0.3 0.1 0.4 0.3 23 H s 0.1 0.1 0.0 0.6 0.2 0.0 24 H s 0.0 0.4 0.1 0.8 0.0 0.1 25 C s 0.0 0.0 0.0 0.2 0.1 0.0 25 C pz 0.1 0.5 0.0 1.0 1.0 0.6 25 C px 4.2 0.7 0.0 2.1 0.0 0.8 25 C py 0.6 0.2 1.2 0.1 1.2 0.4 25 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 26 H s 3.0 0.3 0.6 0.4 0.8 0.0 27 H s 0.2 0.6 0.8 0.1 0.4 0.3 28 H s 2.1 0.6 0.0 1.9 0.4 1.4 29 C s 0.0 0.0 0.0 0.3 0.0 0.1 29 C pz 0.0 0.2 0.0 2.3 0.0 0.7 29 C px 6.4 0.0 0.0 1.7 1.2 1.0 29 C py 0.6 0.4 2.2 1.4 0.2 1.0 29 C dz2 0.0 0.0 0.0 0.1 0.0 0.0 29 C dxz 0.1 0.0 0.0 0.0 0.1 0.1 29 C dyz 0.0 0.0 0.1 0.0 0.0 0.1 29 C dxy 0.1 0.0 0.0 0.1 0.1 0.1 30 H s 0.7 0.6 1.5 0.3 0.1 0.4 31 H s 4.8 0.1 0.2 0.1 0.6 2.2 32 H s 2.0 0.0 0.8 2.9 1.4 0.1 33 H s 0.1 0.0 0.3 0.6 0.0 0.0 34 F px 0.2 0.0 0.0 0.0 0.1 0.0 34 F py 0.4 0.4 1.0 0.4 0.2 0.3 35 F px 0.1 0.0 0.0 0.1 0.0 0.0 35 F py 0.3 0.3 0.8 0.3 0.2 0.2 36 C s 0.0 0.2 0.0 0.0 0.4 0.0 36 C pz 0.3 0.1 0.4 0.6 0.1 0.3 36 C px 1.7 4.0 0.0 0.1 3.8 0.0 36 C py 1.5 0.0 4.5 0.1 0.7 0.2 36 C dx2y2 0.0 0.3 0.2 0.0 0.0 0.0 36 C dxy 0.1 0.2 0.0 0.0 0.2 0.0 37 S s 0.5 0.5 1.1 0.0 1.6 2.1 37 S pz 0.2 0.3 0.2 13.0 1.1 0.4 37 S px 0.0 14.2 9.8 0.0 7.6 4.1 37 S py 2.6 0.0 0.2 0.0 8.0 11.6 37 S dz2 0.0 0.0 0.1 0.0 0.1 0.1 37 S dx2y2 0.0 0.3 0.2 0.0 0.0 0.0 38 H s 0.7 3.7 0.6 0.0 1.5 0.0 96 97 98 99 100 101 -0.44371 -0.40932 -0.36043 -0.37184 -0.20395 -0.03798 2.00000 2.00000 2.00000 1.86190 1.18376 0.80485 -------- -------- -------- -------- -------- -------- 0 C pz 1.1 8.3 0.0 10.5 13.4 21.8 0 C px 0.1 0.1 0.0 0.1 0.1 0.2 0 C dxz 0.0 0.1 0.0 0.4 0.3 0.0 0 C dyz 0.0 0.3 0.0 0.0 0.0 0.0 1 C pz 3.6 0.0 0.1 26.9 11.0 2.3 1 C dxz 0.0 0.1 0.0 0.1 0.3 0.6 1 C dyz 0.0 0.0 0.0 0.0 0.1 0.5 2 C pz 4.8 3.7 1.4 5.5 6.9 15.0 2 C px 0.1 0.4 0.0 0.1 0.1 0.1 2 C py 0.1 0.2 0.0 0.0 0.0 0.1 2 C dxz 0.1 0.0 0.0 0.1 0.4 0.1 2 C dyz 0.0 0.0 0.0 0.4 0.3 0.2 3 C s 0.0 0.0 0.1 0.0 0.1 0.1 3 C pz 3.2 0.9 0.0 0.0 0.4 0.1 3 C px 0.1 0.3 0.0 0.0 0.0 0.0 3 C py 0.5 0.0 0.2 0.1 0.2 0.3 3 C dz2 0.1 0.1 0.0 0.0 0.1 0.1 3 C dxz 0.0 0.1 0.0 0.0 0.0 0.1 3 C dyz 0.0 0.1 0.0 0.0 0.1 0.2 4 S pz 0.2 61.6 0.1 4.2 7.0 2.2 4 S px 0.8 4.2 0.0 0.1 0.1 0.0 4 S py 0.0 1.1 0.0 0.1 0.1 0.0 4 S dxz 0.0 0.0 0.0 0.0 0.1 0.1 4 S dyz 0.0 0.1 0.0 0.1 0.1 0.5 5 H pz 0.0 0.0 0.0 0.4 0.2 0.1 6 C pz 1.2 0.0 6.6 8.6 15.5 23.2 6 C px 0.0 0.1 0.7 0.3 0.7 1.1 6 C py 0.0 0.1 0.0 0.0 0.0 0.0 6 C dxz 0.0 0.0 0.0 0.2 0.2 0.1 6 C dyz 0.3 0.0 0.1 0.2 0.1 0.0 7 C pz 11.0 0.0 22.1 0.0 0.1 0.3 7 C px 0.0 0.0 0.1 0.0 0.0 0.1 7 C py 0.2 0.0 0.3 0.0 0.0 0.0 7 C dxz 0.1 0.0 0.2 0.0 0.1 0.0 7 C dyz 0.1 0.0 0.6 0.0 0.0 0.0 8 C pz 3.3 0.2 0.3 0.2 0.4 0.2 8 C px 0.1 0.1 0.1 0.0 0.0 0.0 8 C py 0.3 0.4 0.0 0.0 0.1 0.4 8 C dz2 0.2 0.0 0.1 0.1 0.1 0.2 8 C dxz 0.0 0.0 0.2 0.0 0.0 0.2 8 C dyz 0.1 0.0 0.1 0.0 0.1 0.2 9 C pz 1.8 1.0 0.5 26.3 11.3 5.4 9 C px 0.1 0.0 0.0 0.5 0.2 0.1 9 C dxz 0.0 0.0 0.0 0.0 0.1 0.5 9 C dyz 0.1 0.0 0.1 0.0 0.5 0.8 10 C pz 7.9 5.2 1.1 4.7 13.7 7.2 10 C dxz 0.0 0.0 0.0 0.1 0.1 0.4 10 C dyz 0.0 0.0 0.0 0.4 0.3 0.5 11 C pz 0.0 0.0 0.0 0.6 0.3 0.7 11 C dz2 0.0 0.0 0.0 0.1 0.0 0.1 11 C dxz 0.0 0.0 0.0 0.2 0.1 0.2 12 C pz 0.0 0.0 0.0 0.1 0.0 0.3 12 C px 0.0 0.0 0.0 0.1 0.0 0.1 12 C py 0.0 0.0 0.0 0.0 0.1 0.0 13 C pz 0.1 0.1 0.0 0.1 0.5 0.7 13 C dxz 0.0 0.0 0.0 0.0 0.2 0.1 13 C dyz 0.0 0.0 0.0 0.0 0.1 0.2 14 F pz 0.0 0.0 0.0 0.2 0.1 0.2 14 F px 0.0 0.0 0.0 0.3 0.1 0.1 14 F py 0.0 0.0 0.0 0.1 0.0 0.1 16 F px 0.1 0.1 0.0 0.0 0.1 0.0 16 F py 0.1 0.0 0.0 0.0 0.1 0.1 17 F px 0.2 0.1 0.0 0.0 0.1 0.1 17 F py 0.1 0.1 0.0 0.1 0.1 0.2 18 C pz 2.1 0.0 0.8 0.0 0.0 0.0 18 C dyz 0.2 0.0 0.4 0.0 0.0 0.0 20 H s 1.5 0.0 1.5 0.0 0.0 0.0 21 C pz 0.2 1.5 0.0 0.1 0.1 0.1 21 C dxz 0.0 0.1 0.0 0.1 0.1 0.3 21 C dyz 0.0 0.0 0.0 0.1 0.1 0.3 23 H s 0.2 0.9 0.0 0.3 0.5 0.9 24 H s 0.1 0.8 0.0 0.2 0.5 0.7 25 C s 0.1 0.0 0.1 0.2 0.1 0.5 25 C pz 2.9 0.1 0.6 0.3 0.9 0.6 25 C px 0.3 0.8 0.1 0.0 0.0 0.0 25 C py 1.1 0.0 0.1 0.0 0.2 0.0 26 H s 0.9 0.1 0.5 0.0 0.0 0.0 27 H s 0.1 0.0 0.0 0.0 0.1 0.0 28 H s 0.0 0.5 0.1 0.1 0.1 0.4 29 C s 0.2 0.2 0.0 0.0 0.1 0.4 29 C pz 2.7 1.0 0.0 0.1 0.6 0.4 29 C px 0.2 0.6 0.2 0.0 0.0 0.0 29 C py 0.2 0.4 0.0 0.2 0.1 0.0 30 H s 0.2 0.1 0.0 0.0 0.0 0.0 31 H s 0.0 1.2 0.0 0.1 0.0 0.0 32 H s 0.3 0.1 0.1 0.0 0.0 0.2 33 H s 1.4 0.0 1.5 0.0 0.0 0.0 35 F px 0.0 0.0 0.0 0.1 0.0 0.1 36 C pz 2.9 0.1 35.4 0.4 0.9 0.3 36 C px 0.0 0.0 0.1 0.0 0.0 0.1 36 C py 0.0 0.0 1.1 0.0 0.0 0.0 36 C dyz 0.2 0.0 0.4 0.0 0.0 0.0 37 S pz 37.3 0.4 19.4 3.7 6.9 2.7 37 S py 0.0 0.2 0.0 0.0 0.0 0.0 37 S dxz 0.1 0.0 0.3 0.0 0.0 0.0 37 S dyz 0.0 0.0 0.0 0.1 0.3 0.9 38 H pz 0.0 0.0 0.6 0.0 0.0 0.0 102 103 104 105 106 107 0.12995 0.13716 0.14417 0.16335 0.17122 0.18943 0.14949 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 2.4 0.1 0.1 1.0 0 C pz 20.3 0.0 0.1 0.0 0.0 0.0 0 C px 0.1 0.0 1.3 0.3 0.1 1.1 0 C py 0.0 0.0 2.3 0.3 0.2 1.6 0 C dz2 0.0 0.0 0.1 0.1 0.2 0.1 0 C dxz 0.3 0.0 0.0 0.0 0.0 0.0 0 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 0 C dxy 0.0 0.0 0.2 0.0 0.0 0.3 1 C s 0.0 0.0 0.0 0.3 1.0 0.5 1 C pz 18.1 0.0 0.4 0.0 0.1 0.1 1 C px 0.0 0.0 0.3 0.1 0.3 0.2 1 C py 0.0 0.0 0.5 0.1 0.4 0.6 1 C dxz 0.5 0.0 0.0 0.0 0.0 0.0 1 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 1 C dxy 0.0 0.0 0.2 0.0 0.0 0.3 2 C s 0.0 0.1 0.1 0.0 0.0 0.1 2 C pz 0.2 0.2 0.5 0.1 0.1 0.2 2 C px 0.0 0.1 0.1 0.1 0.1 0.2 2 C py 0.0 0.1 0.3 0.0 0.2 0.4 2 C dxz 0.3 0.0 0.0 0.0 0.0 0.0 2 C dyz 0.8 0.0 0.1 0.0 0.0 0.0 2 C dx2y2 0.0 0.0 0.5 0.0 0.0 0.0 3 C s 0.1 0.4 2.3 0.0 0.0 0.7 3 C pz 0.0 0.1 0.7 0.0 0.0 0.1 3 C px 0.1 0.3 5.6 0.1 0.4 0.7 3 C py 0.1 0.3 2.3 0.1 0.1 1.2 3 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 3 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.1 3 C dxy 0.0 0.1 0.1 0.1 0.0 0.2 4 S s 0.0 0.0 0.0 0.7 1.1 0.2 4 S pz 1.5 0.1 0.5 0.0 0.0 0.1 4 S px 0.1 0.0 1.8 0.2 0.2 0.1 4 S py 0.1 0.0 19.7 0.6 0.0 7.6 4 S dxz 0.2 0.0 0.2 0.0 0.0 0.1 4 S dyz 0.5 0.0 0.3 0.0 0.0 0.1 4 S dx2y2 0.0 0.0 0.8 0.2 0.1 0.7 4 S dxy 0.0 0.0 6.7 0.2 0.1 2.1 5 H s 0.0 0.1 0.3 1.3 6.5 5.7 5 H pz 0.8 0.0 0.0 0.0 0.0 0.0 5 H px 0.0 0.0 0.2 0.1 0.2 0.5 5 H py 0.0 0.0 0.0 0.1 0.6 0.4 6 C s 0.0 0.0 1.4 0.9 0.7 1.3 6 C pz 16.0 0.2 0.0 0.0 0.0 0.3 6 C px 0.7 0.2 0.3 0.0 0.1 0.5 6 C py 0.0 0.2 0.5 1.8 1.1 0.8 6 C dz2 0.0 0.0 0.0 0.1 0.0 0.1 6 C dxz 0.4 0.0 0.0 0.0 0.0 0.0 6 C dyz 0.1 0.1 0.0 0.0 0.0 0.0 6 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 6 C dxy 0.0 0.0 0.1 0.0 0.0 0.3 7 C s 0.0 0.0 1.2 0.8 0.8 1.3 7 C pz 0.1 35.5 0.0 0.1 0.0 0.0 7 C px 0.1 0.0 1.8 1.0 1.3 6.4 7 C py 0.0 0.6 0.0 0.0 0.0 0.4 7 C dz2 0.0 0.0 0.1 0.0 0.0 0.2 7 C dyz 0.0 0.8 0.0 0.0 0.0 0.0 7 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.4 7 C dxy 0.0 0.0 0.2 0.1 0.1 0.0 8 C s 0.0 0.0 0.1 0.1 0.0 0.4 8 C pz 0.2 0.1 0.0 0.0 0.0 0.1 8 C px 0.1 0.2 0.5 0.5 0.3 1.3 8 C dz2 0.2 0.3 0.0 0.0 0.0 0.0 8 C dxz 0.2 0.5 0.0 0.0 0.0 0.0 8 C dyz 0.1 0.4 0.0 0.0 0.0 0.0 8 C dxy 0.0 0.0 0.3 0.2 0.0 0.1 9 C s 0.0 0.0 0.1 0.1 0.0 0.0 9 C pz 18.8 0.0 0.2 0.0 0.0 0.1 9 C px 0.3 0.0 0.0 0.1 0.0 0.2 9 C py 0.0 0.0 0.0 0.0 0.0 0.2 9 C dxz 0.5 0.0 0.0 0.0 0.0 0.0 10 C s 0.0 0.1 0.2 0.1 0.1 0.1 10 C pz 6.9 0.1 0.4 0.0 0.0 0.1 10 C px 0.0 0.0 0.1 0.0 0.0 0.0 10 C py 0.0 0.0 0.1 0.0 0.0 0.0 10 C dyz 0.5 0.0 0.0 0.0 0.0 0.0 11 C s 0.0 0.0 0.1 0.0 0.1 0.2 11 C pz 1.5 0.1 0.0 0.0 0.0 0.0 11 C px 0.0 0.0 0.0 0.1 0.0 0.1 11 C py 0.0 0.0 0.3 0.1 0.2 0.7 11 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 11 C dxz 0.5 0.0 0.0 0.0 0.0 0.0 12 C py 0.2 0.0 0.1 0.0 0.0 0.0 13 C pz 0.2 0.1 0.2 0.1 0.0 0.1 13 C px 0.0 0.0 0.1 0.0 0.0 0.1 13 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 14 F s 0.2 0.0 0.0 0.0 0.0 0.0 14 F pz 0.3 0.0 0.0 0.0 0.0 0.0 14 F px 0.3 0.0 0.0 0.0 0.0 0.0 15 F s 0.0 0.0 0.1 0.0 0.0 0.2 15 F px 0.1 0.0 0.1 0.0 0.0 0.1 15 F py 0.1 0.0 0.0 0.0 0.0 0.0 18 C s 0.0 0.0 0.1 8.1 1.3 1.7 18 C pz 0.0 0.3 0.0 0.0 0.0 0.0 18 C px 0.0 0.0 0.1 0.5 0.1 1.4 18 C py 0.0 0.0 0.0 0.8 0.2 0.0 18 C dyz 0.0 1.5 0.0 0.0 0.0 0.0 18 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.3 18 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 19 H s 0.0 0.1 0.0 12.3 1.0 12.4 19 H px 0.0 0.0 0.0 1.8 0.1 2.0 19 H py 0.0 0.0 0.0 0.6 0.1 0.0 20 H s 0.0 2.9 0.3 12.8 2.3 0.5 20 H pz 0.0 0.0 0.0 1.4 0.3 0.1 20 H px 0.0 0.0 0.0 0.3 0.0 0.1 20 H py 0.0 0.3 0.0 0.6 0.1 0.0 21 C s 0.0 0.0 1.6 0.7 8.8 0.1 21 C px 0.0 0.0 0.2 0.0 0.1 0.4 21 C py 0.0 0.0 0.3 0.1 1.2 0.2 21 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 21 C dyz 0.3 0.0 0.0 0.0 0.0 0.0 21 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.1 22 H s 0.0 0.0 1.5 1.8 15.3 2.6 22 H px 0.0 0.0 0.3 0.1 1.9 0.1 22 H py 0.0 0.0 0.0 0.2 1.0 0.3 23 H s 0.6 0.0 2.1 0.8 12.4 0.0 23 H pz 0.0 0.0 0.2 0.1 1.5 0.0 23 H px 0.0 0.0 0.2 0.0 0.7 0.0 24 H s 0.6 0.0 3.1 0.5 12.0 0.4 24 H pz 0.0 0.0 0.3 0.1 1.6 0.0 24 H px 0.0 0.0 0.2 0.0 0.6 0.0 25 C s 0.2 0.9 0.2 0.7 0.4 0.0 25 C pz 0.5 0.6 0.1 0.2 0.0 0.0 25 C px 0.1 0.2 0.2 0.0 0.0 0.0 25 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 25 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 26 H s 0.0 1.5 0.1 1.2 0.5 0.3 26 H pz 0.0 0.2 0.0 0.0 0.0 0.0 26 H px 0.0 0.1 0.1 0.1 0.1 0.0 26 H py 0.0 0.1 0.0 0.1 0.0 0.0 27 H s 0.0 0.2 0.1 1.3 0.1 0.0 27 H py 0.0 0.0 0.0 0.2 0.0 0.0 28 H s 0.1 0.6 1.4 0.9 1.4 0.0 28 H px 0.0 0.1 0.2 0.2 0.2 0.0 29 C s 0.0 0.3 0.4 0.9 0.7 0.0 29 C pz 0.0 0.2 0.0 0.1 0.1 0.0 29 C px 0.1 0.3 0.2 0.0 0.0 0.0 29 C py 0.0 0.1 0.1 0.0 0.0 0.0 29 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 30 H s 0.0 0.3 0.2 1.1 2.0 0.3 30 H py 0.0 0.1 0.1 0.2 0.3 0.0 31 H s 0.1 0.1 0.2 0.9 0.8 0.1 31 H px 0.0 0.0 0.0 0.2 0.1 0.0 32 H s 0.0 1.6 2.2 2.1 0.4 0.0 32 H px 0.0 0.2 0.3 0.3 0.1 0.0 32 H py 0.0 0.2 0.1 0.1 0.0 0.0 33 H s 0.0 2.9 0.2 10.8 2.3 0.4 33 H pz 0.0 0.1 0.0 1.4 0.3 0.0 33 H px 0.0 0.0 0.0 0.4 0.1 0.1 33 H py 0.0 0.3 0.0 0.2 0.1 0.0 36 C s 0.0 0.1 0.6 1.4 0.1 0.2 36 C pz 0.1 30.9 0.0 0.1 0.1 0.0 36 C px 0.0 0.1 1.2 0.7 0.1 1.0 36 C py 0.0 0.9 0.4 0.5 0.1 0.7 36 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 36 C dyz 0.0 1.1 0.0 0.0 0.0 0.0 36 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.5 36 C dxy 0.0 0.0 0.3 0.1 0.2 0.1 37 S s 0.0 0.1 0.0 0.9 0.0 0.7 37 S pz 1.2 2.8 0.0 0.0 0.0 0.1 37 S px 0.0 0.0 4.4 2.0 3.3 11.7 37 S py 0.0 0.0 2.5 3.0 1.9 2.9 37 S dz2 0.0 0.1 0.0 0.0 0.0 0.2 37 S dxz 0.0 1.9 0.0 0.0 0.0 0.0 37 S dyz 0.8 0.0 0.0 0.0 0.0 0.1 37 S dx2y2 0.0 0.0 2.3 2.3 2.1 5.3 37 S dxy 0.0 0.1 0.0 0.1 0.2 0.0 38 H s 0.0 0.0 7.3 8.2 0.9 5.8 38 H pz 0.0 1.8 0.0 0.0 0.0 0.0 38 H px 0.0 0.0 0.7 0.9 0.1 1.0 38 H py 0.0 0.0 0.5 0.0 0.1 0.0 108 109 110 111 112 113 0.19630 0.20056 0.21031 0.21361 0.22370 0.23613 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.4 0.9 0.2 0.1 0.2 0.8 0 C pz 1.8 1.9 0.3 0.1 0.1 0.1 0 C px 0.5 0.4 0.4 0.1 0.1 0.8 0 C py 1.0 0.3 0.1 0.0 0.0 0.3 0 C dz2 0.0 0.1 0.1 0.0 0.0 0.0 0 C dxz 0.2 0.1 0.0 0.0 0.0 0.0 0 C dx2y2 0.0 0.2 0.2 0.1 0.0 0.3 0 C dxy 0.3 0.1 0.2 0.0 0.1 0.1 1 C s 0.4 0.5 0.2 0.2 0.2 1.2 1 C pz 6.3 6.6 0.5 0.1 0.2 0.1 1 C px 0.7 0.5 1.1 0.0 0.4 0.5 1 C py 0.5 0.3 0.0 0.4 0.2 0.6 1 C dyz 0.2 0.3 0.0 0.0 0.0 0.0 1 C dxy 0.3 0.0 0.2 0.0 0.0 0.0 2 C s 0.2 0.2 0.1 0.1 0.0 0.1 2 C pz 7.1 9.2 0.3 0.3 0.3 0.1 2 C px 0.6 0.0 0.2 0.0 0.0 0.1 2 C py 0.4 0.2 0.0 0.2 0.0 0.1 2 C dxz 0.2 0.2 0.0 0.0 0.0 0.0 2 C dyz 0.1 0.1 0.1 0.0 0.0 0.0 2 C dx2y2 0.0 0.1 0.3 0.0 0.0 0.0 2 C dxy 0.2 0.0 0.1 0.0 0.0 0.0 3 C s 0.2 1.6 0.0 1.3 0.3 0.5 3 C pz 0.2 0.5 0.1 0.3 0.3 0.0 3 C px 0.3 0.9 2.8 1.4 0.1 0.8 3 C py 0.1 0.4 1.7 0.0 0.0 0.3 3 C dz2 0.1 0.1 0.1 0.0 0.2 0.0 3 C dxz 0.2 0.2 0.2 0.0 0.0 0.0 3 C dyz 0.3 0.5 0.1 0.0 0.0 0.1 3 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 3 C dxy 0.0 0.1 0.1 0.2 0.0 0.1 4 S s 0.2 0.3 1.1 0.9 0.1 1.0 4 S pz 0.2 0.5 0.1 0.1 0.9 0.0 4 S px 0.7 1.3 2.7 1.1 0.1 1.1 4 S py 1.1 0.2 1.9 1.3 0.4 0.3 4 S dz2 0.6 1.0 0.2 0.1 0.0 0.8 4 S dxz 0.1 0.6 0.1 0.0 0.1 0.1 4 S dyz 0.2 0.0 0.1 0.1 0.2 0.4 4 S dx2y2 0.0 0.0 0.1 0.0 0.1 0.7 4 S dxy 0.3 0.2 0.5 0.2 0.1 0.0 5 H s 6.7 2.3 3.3 1.7 3.6 10.1 5 H pz 0.5 0.5 0.0 0.0 0.0 0.0 5 H px 0.3 0.1 0.1 0.1 0.2 0.9 5 H py 0.8 0.3 0.5 0.1 0.4 0.8 6 C s 0.1 0.1 0.3 0.6 0.3 0.1 6 C pz 1.1 0.8 0.1 0.0 0.3 0.0 6 C px 0.1 0.0 0.4 0.0 0.1 0.5 6 C py 0.1 0.1 1.4 2.0 0.5 1.5 6 C dz2 0.0 0.0 0.0 0.1 0.0 0.0 6 C dxz 0.1 0.2 0.0 0.0 0.0 0.0 6 C dx2y2 0.0 0.0 0.0 0.4 0.0 0.2 6 C dxy 0.0 0.0 0.0 0.1 0.0 0.3 7 C s 0.2 0.5 0.6 0.9 0.4 0.0 7 C pz 0.1 0.0 0.2 0.2 0.8 0.1 7 C px 0.3 0.1 0.0 0.1 0.2 0.5 7 C py 0.0 0.2 0.1 0.6 0.3 0.5 7 C dz2 0.0 0.0 0.1 0.2 0.1 0.0 7 C dx2y2 0.1 0.0 0.0 0.2 0.1 0.2 7 C dxy 0.0 0.0 0.1 0.0 0.0 0.5 8 C s 0.2 1.0 0.1 0.0 0.0 0.1 8 C pz 0.0 0.2 0.1 0.0 0.2 0.5 8 C px 0.1 0.1 0.0 0.1 0.1 0.2 8 C py 0.3 0.0 0.5 0.4 0.1 0.4 8 C dz2 0.0 0.0 0.2 0.0 0.0 0.1 8 C dyz 0.0 0.0 0.1 0.1 0.1 0.0 8 C dx2y2 0.1 0.0 0.1 0.4 0.1 0.1 8 C dxy 0.0 0.2 0.0 0.3 0.0 0.0 9 C s 0.3 0.1 0.3 0.6 0.1 0.3 9 C pz 2.5 3.2 0.2 0.1 0.3 0.4 9 C px 0.1 0.1 0.0 0.1 0.0 0.3 9 C py 0.0 0.0 0.1 0.1 0.0 0.3 9 C dz2 0.1 0.0 0.1 0.1 0.0 0.0 9 C dyz 0.1 0.1 0.0 0.0 0.0 0.0 9 C dx2y2 0.0 0.1 0.1 0.2 0.0 0.5 10 C s 0.5 0.3 0.4 0.3 0.0 0.5 10 C pz 3.4 4.2 0.6 0.1 0.2 0.2 10 C px 0.0 0.1 0.0 0.0 0.0 0.2 10 C py 0.0 0.0 0.3 0.0 0.1 0.1 10 C dz2 0.1 0.0 0.1 0.1 0.0 0.2 10 C dxz 0.5 0.7 0.1 0.0 0.0 0.1 11 C s 0.0 0.0 0.1 0.1 0.1 0.2 11 C pz 0.2 0.1 0.1 0.0 0.0 0.6 11 C px 0.0 0.1 0.0 0.3 0.0 0.9 11 C py 0.1 0.3 0.0 0.1 0.1 0.9 11 C dxz 0.1 0.1 0.0 0.0 0.0 0.0 11 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 11 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.4 12 C s 0.1 0.1 0.1 0.0 0.0 0.5 12 C pz 0.6 0.5 0.1 0.1 0.0 1.5 12 C px 0.0 0.0 0.1 0.0 0.0 0.5 12 C py 0.1 0.2 0.1 0.0 0.0 0.1 12 C dz2 0.1 0.2 0.0 0.0 0.0 0.4 12 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.3 13 C s 0.0 0.0 0.2 0.1 0.1 0.3 13 C pz 3.6 4.9 0.2 0.0 0.0 1.4 13 C px 0.0 0.1 0.1 0.2 0.0 0.6 13 C py 0.0 0.1 0.3 0.0 0.2 0.7 13 C dz2 0.1 0.1 0.0 0.0 0.0 0.0 13 C dxz 0.2 0.3 0.1 0.0 0.0 0.0 13 C dyz 0.5 0.6 0.0 0.0 0.0 0.2 13 C dx2y2 0.0 0.1 0.1 0.0 0.0 0.2 14 F py 0.0 0.0 0.0 0.0 0.0 0.2 15 F s 0.0 0.0 0.0 0.0 0.1 0.3 15 F py 0.0 0.0 0.0 0.0 0.0 0.4 16 F s 0.1 0.4 0.0 0.0 0.1 0.5 16 F py 0.6 0.6 0.0 0.0 0.0 0.2 17 F s 0.3 0.4 0.1 0.0 0.0 0.0 17 F pz 0.3 0.3 0.1 0.0 0.0 0.0 17 F px 0.2 0.3 0.1 0.0 0.0 0.0 17 F py 0.2 0.5 0.0 0.0 0.0 0.2 18 C s 0.0 0.0 0.0 3.2 0.5 0.1 18 C px 0.6 0.2 0.6 1.2 0.4 1.0 18 C py 0.0 0.1 0.1 1.2 0.1 1.0 18 C dz2 0.0 0.0 0.1 0.1 0.0 0.3 18 C dx2y2 0.0 0.0 0.1 0.1 0.0 0.4 19 H s 2.1 1.2 2.5 0.3 0.1 6.2 19 H px 0.3 0.2 0.3 0.0 0.0 1.1 20 H s 0.1 0.6 0.5 10.8 0.9 1.0 20 H pz 0.0 0.1 0.1 1.6 0.2 0.2 20 H py 0.0 0.0 0.0 0.4 0.1 0.0 21 C s 0.0 0.0 1.7 0.4 0.6 0.8 21 C pz 0.0 0.4 0.1 0.0 0.0 0.9 21 C px 0.8 1.1 1.7 0.1 0.4 0.2 21 C py 0.5 0.2 0.2 0.5 0.2 0.2 21 C dz2 0.1 0.1 0.2 0.0 0.0 0.0 21 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 21 C dxy 0.1 0.2 0.2 0.0 0.0 0.0 22 H s 4.6 3.6 0.6 1.4 0.1 0.7 22 H pz 0.0 0.0 0.0 0.0 0.0 0.1 22 H px 0.3 0.2 0.0 0.2 0.0 0.0 22 H py 0.4 0.3 0.0 0.0 0.0 0.3 23 H s 0.5 4.9 9.6 0.6 1.5 0.7 23 H pz 0.1 0.5 1.3 0.1 0.3 0.0 23 H px 0.0 0.1 0.2 0.0 0.0 0.1 23 H py 0.0 0.2 0.1 0.0 0.0 0.0 24 H s 1.9 0.0 5.2 0.8 2.8 4.7 24 H pz 0.3 0.1 1.1 0.1 0.4 0.4 24 H px 0.0 0.1 0.0 0.0 0.0 0.4 24 H py 0.1 0.0 0.1 0.0 0.0 0.0 25 C s 2.0 0.5 4.5 0.0 3.7 0.3 25 C pz 0.2 1.2 0.7 0.0 1.0 0.6 25 C px 0.0 0.2 0.1 0.0 0.2 0.1 25 C py 0.0 0.1 0.2 0.4 0.1 0.1 25 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 26 H s 2.7 0.8 4.2 0.9 2.1 2.8 26 H pz 0.1 0.2 0.0 0.0 0.0 0.0 26 H px 0.3 0.1 0.5 0.1 0.3 0.2 26 H py 0.1 0.3 0.6 0.0 0.2 0.2 27 H s 2.7 3.6 13.0 1.1 7.5 0.9 27 H pz 0.1 0.0 0.4 0.1 0.2 0.0 27 H px 0.1 0.0 0.0 0.0 0.2 0.0 27 H py 0.4 0.6 1.8 0.0 1.2 0.2 28 H s 2.2 0.4 3.4 0.5 8.2 0.4 28 H px 0.3 0.1 0.7 0.1 1.2 0.1 28 H py 0.1 0.0 0.1 0.0 0.3 0.0 29 C s 2.7 0.3 0.0 2.5 6.0 0.3 29 C pz 0.1 2.9 0.1 0.5 1.1 0.5 29 C px 0.1 0.2 0.3 0.1 0.1 0.3 29 C py 0.1 0.4 0.8 0.1 0.1 1.7 29 C dxz 0.1 0.0 0.2 0.1 0.0 0.0 29 C dyz 0.1 0.3 0.1 0.0 0.0 0.2 29 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 30 H s 2.3 8.9 2.1 3.0 11.1 3.5 30 H pz 0.0 0.1 0.2 0.1 0.5 0.1 30 H py 0.4 1.2 0.1 0.6 1.7 0.3 31 H s 2.6 0.6 3.6 6.1 8.8 0.6 31 H pz 0.0 0.2 0.1 0.1 0.1 0.2 31 H px 0.4 0.1 0.4 0.9 1.2 0.2 31 H py 0.1 0.2 0.1 0.3 0.6 0.1 32 H s 3.5 0.2 0.0 2.7 5.0 5.6 32 H pz 0.1 0.3 0.0 0.0 0.0 0.1 32 H px 0.5 0.0 0.0 0.5 0.7 0.8 32 H py 0.3 0.1 0.0 0.1 0.3 0.0 33 H s 0.6 0.1 0.3 11.1 2.2 1.7 33 H pz 0.1 0.0 0.1 1.9 0.3 0.4 33 H py 0.0 0.0 0.0 0.1 0.0 0.0 34 F s 0.0 0.0 0.0 0.0 0.0 0.1 34 F pz 0.0 0.0 0.0 0.0 0.0 0.2 35 F s 0.1 0.1 0.0 0.0 0.0 0.4 35 F pz 0.2 0.3 0.0 0.0 0.0 0.6 36 C s 0.2 0.3 0.2 0.8 0.2 0.8 36 C pz 0.2 0.1 0.2 0.1 1.8 0.3 36 C px 0.6 0.1 0.0 0.9 0.6 0.5 36 C py 0.1 0.2 0.3 1.4 0.1 0.5 36 C dz2 0.0 0.1 0.0 0.0 0.0 0.1 36 C dx2y2 0.1 0.0 0.0 0.1 0.0 0.1 37 S s 0.1 0.1 0.3 0.2 0.0 0.7 37 S pz 0.2 0.0 0.1 0.0 0.4 0.0 37 S px 0.3 0.1 0.4 1.1 0.7 0.1 37 S py 0.2 0.1 1.4 4.6 1.0 1.0 37 S dz2 0.3 0.2 0.6 0.3 0.0 0.5 37 S dxz 0.0 0.0 0.0 0.0 0.1 0.0 37 S dyz 0.2 0.1 0.0 0.0 0.0 0.0 37 S dx2y2 0.0 0.0 0.6 1.8 0.9 0.0 37 S dxy 0.0 0.0 0.3 0.0 0.0 0.7 38 H s 3.8 1.0 0.0 8.9 3.0 3.7 38 H px 0.7 0.2 0.0 1.4 0.4 0.4 38 H py 0.0 0.0 0.1 0.0 0.0 0.4 114 115 116 117 118 119 0.24864 0.25040 0.25217 0.25609 0.25887 0.26920 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.2 0.1 0.2 0.0 0 C pz 0.8 0.4 0.0 0.0 0.0 0.0 0 C px 0.1 0.3 1.1 0.0 0.0 0.1 0 C py 0.0 0.0 0.1 0.0 0.3 0.0 0 C dyz 0.5 0.1 0.0 0.0 0.0 0.0 0 C dx2y2 0.0 0.4 0.4 0.0 0.3 0.1 1 C s 0.0 0.7 1.7 0.0 0.7 0.6 1 C pz 0.6 0.6 0.1 0.6 0.1 0.4 1 C px 0.0 0.2 0.7 0.0 0.2 0.0 1 C py 0.0 0.2 0.2 0.0 0.3 0.3 1 C dz2 0.0 0.0 0.1 0.0 0.2 0.1 1 C dyz 0.1 0.0 0.0 0.1 0.0 0.0 1 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 2 C s 0.2 0.2 0.7 0.2 0.3 0.7 2 C pz 0.4 0.5 0.1 1.7 0.0 0.1 2 C px 0.1 0.1 0.4 0.0 0.2 0.2 2 C py 0.3 0.0 0.8 0.0 0.0 0.0 2 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 2 C dxz 0.1 0.0 0.1 0.2 0.0 0.0 2 C dx2y2 0.2 0.0 0.3 0.0 0.1 0.0 2 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 3 C s 0.3 0.0 0.1 0.1 0.4 0.3 3 C pz 0.0 0.0 0.1 1.2 0.2 0.2 3 C px 0.1 0.3 1.0 0.0 0.4 0.1 3 C py 0.9 0.0 0.6 0.1 0.2 0.1 3 C dz2 0.0 0.0 0.1 0.3 0.1 0.0 3 C dxz 0.1 0.0 0.3 0.0 0.2 0.0 3 C dyz 0.0 0.0 0.1 0.2 0.0 0.0 3 C dx2y2 0.1 0.0 0.2 0.0 0.1 0.0 3 C dxy 0.0 0.0 0.2 0.0 0.1 0.0 4 S s 0.1 0.0 0.3 0.1 0.6 0.2 4 S pz 0.4 0.3 0.0 0.1 0.1 0.0 4 S px 0.3 0.0 0.1 0.1 0.6 0.1 4 S py 0.6 0.0 0.5 0.1 0.2 0.0 4 S dz2 0.1 0.1 0.0 0.2 0.0 0.3 4 S dxz 0.3 0.1 0.0 0.3 0.3 0.0 4 S dyz 0.7 0.1 0.0 0.0 0.0 0.0 4 S dx2y2 0.1 0.2 0.9 0.0 0.2 0.1 4 S dxy 0.3 0.1 0.0 0.0 0.1 0.0 5 H s 0.0 2.5 6.9 0.3 2.7 0.9 5 H pz 0.1 0.1 0.0 0.1 0.0 0.0 5 H px 0.0 0.5 0.8 0.0 0.8 0.1 5 H py 0.0 0.1 0.4 0.1 0.1 0.1 6 C s 0.0 0.1 0.2 0.1 0.2 0.3 6 C pz 0.1 0.0 0.0 0.3 0.0 0.1 6 C px 0.4 0.1 0.2 0.4 0.0 0.1 6 C py 0.6 0.1 0.3 0.1 0.1 0.0 6 C dz2 0.0 0.0 0.1 0.0 0.0 0.1 6 C dyz 0.0 0.0 0.0 0.1 0.1 0.0 6 C dx2y2 0.1 0.0 0.1 0.0 0.0 0.1 6 C dxy 0.2 0.1 0.1 0.3 0.0 0.0 7 C s 0.1 0.2 0.6 0.2 0.1 0.3 7 C pz 0.2 0.9 0.1 0.1 0.5 0.4 7 C px 0.2 0.2 0.3 0.1 0.1 0.2 7 C py 0.2 0.1 0.0 0.2 0.1 0.1 7 C dxz 0.1 0.3 0.0 0.0 0.1 0.0 7 C dyz 0.0 0.1 0.1 0.0 0.0 0.0 7 C dxy 0.2 0.0 0.0 0.3 0.1 0.0 8 C s 0.0 0.0 0.2 0.3 0.1 0.1 8 C pz 0.0 0.1 0.0 0.4 0.0 0.1 8 C px 0.3 0.1 0.3 0.1 0.3 0.3 8 C py 0.3 0.0 0.1 0.3 0.0 0.5 8 C dxz 0.0 0.0 0.1 0.0 0.3 0.1 8 C dyz 0.0 0.0 0.0 0.0 0.0 0.3 8 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 9 C s 0.4 0.2 1.1 0.7 0.3 0.1 9 C pz 0.1 0.0 0.0 0.5 0.0 0.2 9 C px 0.2 0.0 0.1 0.2 0.0 0.1 9 C py 0.2 0.1 0.6 0.0 0.0 0.2 9 C dxz 0.1 0.0 0.2 0.4 0.0 0.0 9 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 9 C dx2y2 0.2 0.0 0.2 0.0 0.1 0.2 9 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 10 C s 0.1 0.1 0.0 0.1 0.2 1.3 10 C pz 0.5 0.4 0.7 2.4 0.1 0.9 10 C px 0.0 0.0 0.0 0.0 0.1 0.2 10 C py 0.4 0.2 1.0 0.1 0.1 0.1 10 C dz2 0.0 0.0 0.0 0.0 0.0 0.3 10 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 10 C dx2y2 0.2 0.2 0.9 0.1 0.1 0.0 10 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 11 C s 0.1 0.1 0.1 0.2 0.2 0.2 11 C pz 0.3 0.4 1.5 7.6 0.1 0.1 11 C px 0.1 0.1 0.1 0.5 0.3 0.2 11 C py 0.7 0.1 1.7 1.0 0.1 0.5 11 C dz2 0.0 0.0 0.2 0.8 0.0 0.1 11 C dyz 0.1 0.0 0.3 0.5 0.0 0.0 11 C dx2y2 0.1 0.0 0.1 0.6 0.1 0.1 12 C s 0.0 0.1 0.0 0.6 0.4 0.2 12 C pz 0.6 0.3 3.2 9.6 0.1 0.2 12 C px 0.0 0.2 0.4 0.1 0.9 1.3 12 C py 0.2 0.3 1.1 0.0 0.1 0.0 12 C dz2 0.2 0.1 0.8 2.5 0.0 0.0 12 C dxz 0.0 0.0 0.2 0.3 0.0 0.0 12 C dx2y2 0.0 0.1 0.0 0.3 0.3 0.3 13 C s 0.0 0.3 0.5 0.4 0.4 0.3 13 C pz 0.1 0.0 1.3 4.9 0.1 0.5 13 C px 0.0 0.1 0.1 0.1 0.2 0.5 13 C py 0.2 1.6 2.0 1.3 1.3 0.0 13 C dz2 0.0 0.0 0.3 0.1 0.1 0.0 13 C dyz 0.0 0.0 0.1 1.1 0.0 0.1 13 C dx2y2 0.0 0.2 0.1 0.5 0.2 0.0 13 C dxy 0.1 0.1 0.2 0.0 0.0 0.0 14 F s 0.0 0.0 0.1 0.5 0.1 0.1 14 F pz 0.1 0.0 0.3 0.6 0.1 0.1 14 F px 0.0 0.0 0.0 0.2 0.0 0.0 14 F py 0.1 0.0 0.4 0.6 0.0 0.0 15 F s 0.2 0.0 0.4 0.6 0.0 0.1 15 F py 0.2 0.1 0.5 1.7 0.1 0.1 16 F s 0.0 0.3 0.1 0.7 0.2 0.0 16 F pz 0.0 0.2 0.2 0.2 0.2 0.0 16 F px 0.0 0.0 0.1 0.0 0.0 0.1 16 F py 0.0 0.1 0.2 1.5 0.0 0.0 17 F s 0.0 0.1 0.4 0.1 0.2 0.2 17 F pz 0.0 0.1 0.4 0.0 0.2 0.2 17 F py 0.0 0.0 0.0 0.7 0.0 0.1 18 C s 0.0 0.0 0.2 0.2 0.0 0.1 18 C pz 2.9 7.8 1.1 0.2 1.9 0.1 18 C px 0.1 0.0 0.4 0.1 0.7 0.7 18 C py 0.1 0.0 0.1 0.7 1.0 0.1 18 C dxz 0.1 0.2 0.0 0.0 0.0 0.0 18 C dyz 0.2 0.5 0.1 0.0 0.1 0.0 18 C dx2y2 0.0 0.0 0.0 0.1 0.2 0.0 19 H s 0.4 0.0 0.5 2.1 3.9 1.8 19 H pz 0.4 1.1 0.1 0.0 0.2 0.0 19 H px 0.1 0.0 0.0 0.5 0.7 0.2 20 H s 4.7 16.0 0.5 1.1 10.4 2.0 20 H pz 0.1 0.6 0.0 0.1 0.9 0.3 20 H px 0.1 0.3 0.1 0.0 0.0 0.0 20 H py 0.6 1.6 0.1 0.0 0.6 0.1 21 C s 0.0 0.1 0.2 0.1 0.2 0.0 21 C pz 8.2 2.4 0.1 0.7 0.0 0.4 21 C px 0.0 1.1 0.6 0.3 2.2 0.1 21 C py 0.1 0.2 0.1 0.1 0.6 0.0 21 C dz2 0.0 0.2 0.1 0.0 0.2 0.0 21 C dxz 0.8 0.2 0.0 0.1 0.0 0.0 21 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 21 C dxy 0.0 0.1 0.1 0.0 0.1 0.0 22 H s 0.0 4.5 2.7 0.7 10.2 0.2 22 H pz 1.2 0.4 0.0 0.1 0.0 0.1 22 H px 0.0 0.2 0.0 0.0 0.5 0.0 22 H py 0.0 0.6 0.6 0.1 1.2 0.1 23 H s 14.8 2.1 0.1 4.0 1.1 0.7 23 H pz 0.5 0.0 0.0 0.4 0.3 0.0 23 H px 1.9 0.7 0.0 0.2 0.0 0.1 23 H py 0.0 0.0 0.0 0.1 0.1 0.0 24 H s 21.1 10.0 0.5 0.3 1.1 0.8 24 H pz 1.4 1.0 0.1 0.0 0.3 0.1 24 H px 1.8 0.4 0.0 0.1 0.0 0.1 25 C s 0.0 0.0 0.0 0.3 0.2 0.1 25 C pz 0.0 0.0 0.1 0.2 0.0 0.2 25 C px 0.5 0.1 0.9 0.7 3.1 2.5 25 C py 0.0 0.6 0.4 1.3 0.7 7.0 25 C dxz 0.0 0.0 0.1 0.1 0.1 0.0 25 C dyz 0.0 0.0 0.0 0.0 0.1 0.4 25 C dx2y2 0.0 0.0 0.1 0.2 0.2 0.1 25 C dxy 0.0 0.0 0.0 0.0 0.1 0.6 26 H s 0.6 1.5 0.3 0.7 3.3 28.6 26 H pz 0.0 0.0 0.0 0.0 0.1 0.8 26 H px 0.0 0.2 0.0 0.5 0.0 3.0 26 H py 0.2 0.0 0.2 0.0 1.1 1.3 27 H s 0.0 1.5 1.7 1.3 5.7 13.0 27 H pz 0.0 0.1 0.2 0.1 0.3 0.8 27 H px 0.1 0.0 0.0 0.0 0.1 1.0 27 H py 0.0 0.1 0.2 0.1 0.8 0.9 28 H s 1.3 0.0 3.8 8.2 8.8 0.4 28 H pz 0.0 0.0 0.1 0.2 0.4 0.0 28 H px 0.1 0.0 0.5 1.2 0.8 0.0 28 H py 0.0 0.1 0.0 0.0 0.1 1.2 29 C s 0.1 0.1 0.1 0.4 0.0 0.2 29 C pz 0.0 0.1 0.1 0.6 0.2 0.2 29 C px 0.1 0.1 3.3 0.2 1.0 0.9 29 C py 0.5 0.1 0.1 0.6 0.2 0.0 29 C dxz 0.0 0.0 0.2 0.0 0.1 0.0 29 C dxy 0.0 0.0 0.3 0.0 0.1 0.1 30 H s 0.6 0.8 0.1 1.2 0.0 0.6 30 H pz 0.0 0.0 0.0 0.1 0.0 0.0 30 H px 0.0 0.0 0.4 0.0 0.1 0.2 30 H py 0.0 0.1 0.0 0.1 0.0 0.1 31 H s 1.4 0.0 4.5 0.3 1.1 3.1 31 H pz 0.0 0.0 0.1 0.1 0.2 0.0 31 H px 0.3 0.0 0.2 0.0 0.0 0.3 31 H py 0.0 0.0 0.5 0.2 0.2 0.4 32 H s 0.2 0.1 11.4 1.1 4.7 0.6 32 H pz 0.0 0.0 0.3 0.0 0.0 0.0 32 H px 0.1 0.0 0.8 0.2 0.4 0.0 32 H py 0.0 0.1 0.9 0.0 0.2 0.1 33 H s 7.5 17.7 5.8 0.1 1.1 0.2 33 H pz 0.6 1.2 0.6 0.0 0.0 0.1 33 H px 0.1 0.5 0.0 0.0 0.3 0.1 33 H py 0.4 1.2 0.3 0.1 0.2 0.0 34 F s 0.0 0.1 0.2 0.0 0.3 0.3 34 F pz 0.0 0.1 0.1 0.6 0.0 0.0 34 F px 0.0 0.0 0.5 0.1 0.3 0.4 34 F py 0.0 0.0 0.1 0.0 0.0 0.0 35 F s 0.1 0.1 0.4 1.7 0.0 0.0 35 F pz 0.2 0.1 0.8 3.1 0.0 0.0 35 F px 0.0 0.0 0.2 0.1 0.1 0.0 36 C s 0.4 0.1 0.1 0.6 0.2 0.4 36 C pz 0.1 0.4 0.3 0.1 0.2 0.5 36 C px 0.3 0.0 0.2 0.3 0.2 0.2 36 C py 0.0 0.0 0.2 0.0 0.2 0.1 36 C dz2 0.0 0.0 0.0 0.1 0.1 0.0 37 S s 0.3 0.3 0.6 0.1 0.1 0.4 37 S pz 0.1 0.5 0.2 0.3 0.0 0.0 37 S px 0.0 0.2 0.4 0.0 0.2 0.5 37 S py 0.4 0.1 0.3 0.1 0.0 0.0 37 S dz2 0.2 0.1 0.2 0.1 0.0 0.6 37 S dxz 0.1 0.5 0.1 0.1 0.2 0.1 37 S dyz 0.0 0.0 0.0 0.2 0.1 0.1 37 S dx2y2 0.0 0.0 0.1 0.0 0.0 0.2 37 S dxy 0.3 0.1 0.0 0.6 0.0 0.0 38 H s 2.5 0.4 1.1 2.2 1.4 0.0 38 H pz 0.1 0.0 0.0 0.0 0.0 0.1 38 H px 0.4 0.1 0.1 0.5 0.2 0.0 120 121 122 123 124 125 0.27250 0.28053 0.28365 0.29286 0.30127 0.31827 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.1 1.2 0.4 0.7 3.1 0.5 0 C pz 0.2 0.1 0.1 0.1 0.1 0.0 0 C px 0.1 0.9 0.4 0.0 1.8 0.1 0 C py 0.2 0.6 0.1 0.2 1.6 0.3 0 C dz2 0.1 0.2 0.0 0.0 0.4 0.1 0 C dx2y2 0.1 0.0 0.0 0.2 0.2 0.0 0 C dxy 0.0 0.0 0.0 0.0 0.1 0.1 1 C s 0.3 0.6 0.2 0.6 0.4 0.5 1 C pz 0.3 0.2 0.8 0.1 0.2 0.1 1 C px 0.1 0.0 0.1 0.6 0.1 0.2 1 C py 0.0 0.3 0.1 0.6 0.5 0.6 1 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 1 C dx2y2 0.1 0.1 0.0 0.1 0.3 0.1 1 C dxy 0.0 0.2 0.0 0.2 0.2 0.3 2 C s 0.0 0.0 0.0 0.8 0.1 0.2 2 C pz 0.0 0.5 2.1 0.1 0.4 0.1 2 C px 0.2 0.4 0.1 0.5 0.0 0.7 2 C py 0.0 0.7 0.1 0.3 0.4 1.1 2 C dz2 0.0 0.0 0.0 0.2 0.0 0.0 2 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.3 2 C dxy 0.0 0.0 0.0 0.5 0.0 1.1 3 C s 0.2 0.1 0.0 0.1 1.1 0.2 3 C pz 0.2 0.1 0.0 0.0 0.1 1.9 3 C px 0.7 2.2 0.2 1.8 2.5 1.4 3 C py 0.2 0.5 0.0 0.2 1.1 0.5 3 C dz2 0.0 0.1 0.0 0.0 0.1 0.5 3 C dyz 0.5 0.0 0.0 0.0 0.0 0.0 3 C dx2y2 0.0 0.1 0.0 0.0 0.1 0.0 3 C dxy 0.0 0.6 0.1 0.1 0.3 0.0 4 S s 0.0 1.1 0.2 0.0 3.2 0.3 4 S pz 0.3 0.3 0.1 0.1 0.1 0.1 4 S px 0.1 2.4 0.5 0.1 6.2 0.0 4 S py 1.7 0.4 0.5 0.6 0.7 0.1 4 S dz2 0.0 1.0 0.4 0.1 2.7 0.0 4 S dxz 0.0 0.3 0.0 0.0 0.2 0.4 4 S dyz 0.0 0.1 0.0 0.0 0.1 0.2 4 S dx2y2 0.1 0.3 0.1 0.0 0.3 0.0 4 S dxy 1.1 0.1 0.1 0.1 0.1 0.0 5 H s 0.1 0.1 0.6 7.0 0.3 0.3 5 H pz 0.0 0.0 0.1 0.0 0.0 0.0 5 H px 0.1 0.1 0.0 0.4 0.1 0.0 5 H py 0.0 0.0 0.1 1.2 0.2 0.0 6 C s 0.2 0.1 0.2 1.2 1.9 3.3 6 C pz 0.1 0.4 0.1 0.0 0.5 0.1 6 C px 0.5 0.8 0.3 0.1 0.5 0.1 6 C py 0.2 3.3 0.6 0.9 0.2 0.9 6 C dz2 0.0 0.0 0.0 0.1 0.1 0.8 6 C dxz 0.1 0.0 0.0 0.0 0.0 0.2 6 C dx2y2 0.0 0.7 0.6 0.3 0.0 0.0 6 C dxy 0.1 0.3 0.0 0.4 0.1 0.0 7 C s 0.1 0.1 0.1 1.2 2.3 1.8 7 C pz 0.0 0.6 0.3 0.1 0.3 0.1 7 C px 0.0 0.4 0.4 1.3 0.7 2.8 7 C py 0.1 0.1 0.0 0.1 0.3 0.1 7 C dz2 0.0 0.0 0.0 0.2 0.2 0.3 7 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.4 7 C dxy 0.2 0.0 0.1 0.0 0.3 0.0 8 C s 0.3 0.3 0.1 0.1 0.3 2.7 8 C pz 0.2 0.4 0.3 0.0 1.1 0.2 8 C px 0.0 1.2 0.1 0.1 0.4 0.0 8 C py 0.5 0.1 0.1 0.0 0.2 0.6 8 C dz2 0.1 0.1 0.0 0.0 0.4 0.0 8 C dyz 0.0 0.0 0.2 0.0 0.0 0.1 8 C dx2y2 0.1 0.3 0.1 0.0 0.1 0.0 8 C dxy 0.0 0.2 0.2 0.2 0.2 0.0 9 C s 1.0 0.1 0.2 1.6 0.2 0.6 9 C pz 0.7 0.1 0.1 0.1 0.1 0.3 9 C px 0.3 1.0 0.4 0.0 0.1 0.4 9 C py 0.0 0.9 0.8 0.6 0.3 1.8 9 C dz2 0.1 0.0 0.0 0.2 0.2 0.3 9 C dx2y2 0.0 1.6 0.7 0.3 0.0 0.3 9 C dxy 0.0 0.0 0.0 0.2 0.0 1.5 10 C s 0.4 1.1 0.9 0.1 0.8 0.8 10 C pz 0.2 0.2 1.4 0.0 0.0 0.2 10 C px 0.0 0.3 0.2 0.2 0.0 0.7 10 C py 0.0 0.3 0.2 1.5 0.2 1.8 10 C dz2 0.1 0.1 0.1 0.0 0.0 0.0 10 C dx2y2 0.0 0.0 0.0 1.1 0.0 1.1 10 C dxy 0.0 0.2 0.0 0.4 0.0 0.5 11 C s 0.4 0.5 0.8 1.5 0.2 0.6 11 C pz 0.6 0.0 2.8 0.0 0.5 0.0 11 C px 0.2 1.7 1.1 0.9 0.1 0.4 11 C py 0.0 1.5 1.4 0.0 0.1 9.2 11 C dz2 0.1 0.1 0.8 0.0 0.0 0.0 11 C dyz 0.0 0.0 0.0 0.0 0.0 0.4 11 C dx2y2 0.0 0.5 0.4 0.4 0.0 0.5 11 C dxy 0.0 0.1 0.3 0.0 0.0 1.4 12 C s 0.1 0.2 0.4 1.4 0.2 0.3 12 C pz 0.5 0.2 3.0 0.0 0.0 0.3 12 C px 0.5 2.5 4.3 5.7 0.6 0.7 12 C py 0.0 0.2 0.2 1.9 0.2 3.6 12 C dz2 0.2 0.0 0.6 0.0 0.0 0.0 12 C dxz 0.0 0.0 0.2 0.1 0.0 0.0 12 C dyz 0.0 0.0 0.0 0.1 0.0 0.2 12 C dx2y2 0.1 0.6 0.8 1.8 0.2 0.1 12 C dxy 0.0 0.1 0.2 0.1 0.0 0.7 13 C s 0.3 0.0 0.3 1.2 0.2 1.9 13 C pz 0.7 0.1 0.3 0.2 0.0 0.5 13 C px 0.2 1.3 0.8 0.7 0.2 0.2 13 C py 0.1 0.2 0.0 5.8 0.8 2.9 13 C dz2 0.1 0.0 0.1 0.5 0.1 0.0 13 C dxz 0.0 0.0 0.0 0.1 0.0 0.0 13 C dyz 0.1 0.1 0.2 0.0 0.0 0.3 13 C dx2y2 0.0 0.1 0.1 1.5 0.2 0.1 13 C dxy 0.0 0.1 0.0 0.5 0.0 0.1 14 F s 0.2 0.0 0.9 0.2 0.0 0.1 14 F pz 0.1 0.1 1.2 0.2 0.0 0.1 14 F px 0.0 0.1 0.0 0.0 0.1 0.0 14 F py 0.0 0.0 0.0 0.0 0.0 0.5 15 F s 0.0 0.4 0.2 0.1 0.1 1.3 15 F pz 0.0 0.1 0.4 0.0 0.0 0.7 15 F px 0.0 0.0 0.0 0.1 0.0 0.3 15 F py 0.0 0.3 0.0 0.4 0.1 1.3 16 F s 0.0 0.0 0.0 0.7 0.1 0.2 16 F pz 0.0 0.0 0.0 1.0 0.1 0.1 16 F px 0.0 0.2 0.0 0.0 0.0 0.0 16 F py 0.0 0.0 0.0 0.8 0.0 0.1 17 F s 0.2 0.0 0.2 0.6 0.1 0.0 17 F pz 0.1 0.1 0.2 1.3 0.2 0.0 17 F py 0.1 0.1 0.2 0.0 0.0 0.3 18 C s 0.1 0.2 0.1 0.0 0.3 0.0 18 C pz 0.0 0.2 0.2 0.0 0.1 0.1 18 C px 0.2 1.7 0.6 1.4 0.0 0.6 18 C py 0.5 0.1 0.1 0.0 1.2 0.1 18 C dz2 0.1 0.0 0.0 0.0 0.2 0.0 18 C dx2y2 0.1 0.0 0.0 0.0 0.1 0.1 18 C dxy 0.0 0.0 0.0 0.1 0.2 0.2 19 H s 2.0 6.8 2.8 3.9 1.1 1.5 19 H px 0.4 1.0 0.5 0.5 0.5 0.1 19 H py 0.0 0.0 0.0 0.2 0.4 0.2 20 H s 0.5 0.0 0.1 0.0 0.5 1.1 20 H pz 0.1 0.0 0.0 0.0 0.1 0.1 20 H px 0.0 0.2 0.1 0.2 0.0 0.0 21 C s 0.2 0.0 0.0 0.3 0.1 0.1 21 C pz 1.6 0.0 0.2 0.1 0.0 0.0 21 C px 0.6 0.3 0.0 1.9 0.2 0.4 21 C py 0.2 0.9 0.2 0.6 1.1 0.4 21 C dz2 0.0 0.0 0.0 0.2 0.0 0.1 21 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 21 C dx2y2 0.0 0.1 0.1 0.1 0.4 0.0 22 H s 0.5 3.4 0.1 8.0 2.1 0.7 22 H pz 0.3 0.0 0.0 0.0 0.0 0.0 22 H px 0.0 0.5 0.0 0.2 0.5 0.0 22 H py 0.0 0.1 0.0 1.6 0.0 0.2 23 H s 9.2 0.4 0.2 1.5 0.2 0.5 23 H pz 0.9 0.1 0.0 0.3 0.0 0.1 23 H px 0.6 0.0 0.1 0.0 0.0 0.0 23 H py 0.1 0.1 0.0 0.0 0.1 0.0 24 H s 0.6 0.3 0.7 0.1 0.6 0.0 24 H pz 0.0 0.1 0.1 0.1 0.1 0.0 24 H px 0.3 0.0 0.0 0.1 0.0 0.0 25 C s 0.0 0.0 0.3 0.0 0.3 0.7 25 C pz 0.2 0.1 0.5 0.0 0.7 1.8 25 C px 0.3 1.9 1.9 0.3 0.8 0.0 25 C py 0.1 0.1 2.3 0.0 0.3 0.1 25 C dz2 0.0 0.0 0.0 0.0 0.1 0.2 25 C dyz 0.0 0.0 0.2 0.0 0.0 0.2 25 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 25 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 26 H s 0.0 4.5 0.1 0.4 1.7 0.0 26 H pz 0.0 0.2 0.0 0.0 0.0 0.1 26 H px 0.0 0.2 0.3 0.0 0.2 0.0 26 H py 0.0 0.4 0.2 0.1 0.1 0.0 27 H s 0.0 0.1 6.8 0.3 0.4 0.9 27 H pz 0.1 0.0 0.3 0.0 0.1 0.1 27 H px 0.0 0.2 0.0 0.0 0.1 0.0 27 H py 0.0 0.0 0.8 0.0 0.0 0.0 28 H s 1.6 4.5 12.5 1.0 1.6 0.1 28 H pz 0.0 0.1 0.8 0.0 0.3 0.2 28 H px 0.2 0.3 1.6 0.1 0.1 0.0 28 H py 0.0 0.4 0.1 0.0 0.1 0.1 29 C s 0.0 0.0 0.1 0.0 0.1 0.6 29 C pz 0.1 0.1 0.0 0.0 0.1 2.8 29 C px 1.6 1.6 0.7 0.2 2.7 0.2 29 C py 6.4 0.9 1.4 0.2 0.2 0.0 29 C dz2 0.0 0.0 0.0 0.0 0.0 0.4 29 C dxz 0.0 0.2 0.0 0.0 0.0 0.0 29 C dyz 0.4 0.0 0.0 0.0 0.0 0.0 29 C dx2y2 0.4 0.0 0.1 0.0 0.0 0.0 29 C dxy 0.1 0.1 0.0 0.0 0.2 0.0 30 H s 19.0 1.8 2.3 0.6 0.7 0.2 30 H pz 1.5 0.2 0.2 0.0 0.0 0.2 30 H px 0.1 0.1 0.1 0.1 0.5 0.0 30 H py 1.9 0.1 0.2 0.1 0.1 0.0 31 H s 15.8 0.7 0.0 0.1 6.4 0.2 31 H pz 0.7 0.1 0.0 0.0 0.1 0.3 31 H px 2.2 0.0 0.1 0.0 0.6 0.1 31 H py 0.1 0.3 0.2 0.1 0.3 0.0 32 H s 0.4 9.2 6.4 0.9 4.2 0.6 32 H pz 0.1 0.3 0.1 0.0 0.1 0.2 32 H px 0.6 1.0 0.9 0.1 0.1 0.0 32 H py 0.5 0.3 0.1 0.0 0.8 0.0 33 H s 0.2 1.4 0.8 0.7 0.4 0.1 33 H pz 0.1 0.2 0.1 0.1 0.0 0.0 34 F s 0.1 0.5 1.1 1.4 0.2 0.2 34 F pz 0.0 0.0 0.0 0.3 0.1 0.0 34 F px 0.3 0.6 1.6 1.7 0.1 0.2 34 F py 0.0 0.1 0.2 0.1 0.0 0.6 35 F s 0.0 0.0 0.2 0.1 0.0 0.0 35 F pz 0.1 0.0 0.4 0.0 0.0 0.0 35 F px 0.1 0.2 0.4 0.4 0.1 0.1 35 F py 0.0 0.0 0.0 0.1 0.0 0.4 36 C s 0.7 0.1 0.7 0.4 1.3 0.2 36 C pz 0.1 0.9 0.2 0.1 0.7 0.1 36 C px 0.2 0.1 0.2 0.0 1.1 0.5 36 C py 0.0 0.4 0.1 0.1 0.5 0.5 36 C dz2 0.0 0.0 0.1 0.0 0.2 0.0 36 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 36 C dx2y2 0.1 0.3 0.2 0.0 0.2 0.0 36 C dxy 0.0 0.0 0.0 0.1 0.1 0.7 37 S s 0.3 1.0 1.7 1.7 1.2 2.5 37 S pz 0.1 0.1 0.0 0.0 0.1 0.0 37 S px 0.0 0.1 0.3 1.3 1.3 3.4 37 S py 0.2 2.4 1.0 1.8 1.0 2.6 37 S dz2 0.0 0.6 0.1 1.0 1.0 1.9 37 S dxz 0.0 0.1 0.0 0.0 0.1 0.1 37 S dx2y2 0.0 0.2 0.0 0.1 0.0 0.0 37 S dxy 0.2 0.4 0.2 0.0 0.1 0.0 38 H s 2.9 0.2 1.8 0.5 7.1 0.2 38 H pz 0.0 0.1 0.0 0.0 0.0 0.1 38 H px 0.7 0.0 0.6 0.2 1.9 0.0 38 H py 0.0 0.0 0.0 0.1 0.0 0.4 126 127 128 129 130 131 0.33883 0.34542 0.36545 0.37533 0.38831 0.39126 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.9 0.5 1.2 4.7 1.1 2.2 0 C pz 0.0 0.0 0.3 0.1 0.1 0.0 0 C px 0.0 0.0 0.2 0.8 0.4 0.1 0 C py 0.1 0.3 1.0 7.6 1.0 0.6 0 C dz2 0.3 0.1 0.0 0.6 0.3 0.3 0 C dx2y2 0.0 0.1 0.2 0.4 0.1 0.0 0 C dxy 0.0 0.0 0.0 1.7 0.2 0.2 1 C s 0.0 0.9 0.1 1.8 0.7 0.0 1 C pz 0.2 0.4 0.1 0.0 0.1 0.0 1 C px 0.8 0.0 1.0 0.8 0.2 1.8 1 C py 0.3 0.1 0.7 0.5 0.4 1.5 1 C dz2 0.0 0.2 0.0 0.0 0.0 0.0 1 C dx2y2 0.6 0.0 0.3 0.3 0.2 1.3 1 C dxy 0.2 0.0 0.2 1.2 0.1 0.0 2 C s 1.3 0.9 0.1 3.3 1.7 3.1 2 C pz 0.6 1.3 0.4 0.1 0.0 0.1 2 C px 1.3 0.2 0.1 0.2 0.7 0.4 2 C py 0.1 0.0 0.3 0.2 0.2 0.2 2 C dz2 0.5 0.2 0.0 1.1 0.0 0.5 2 C dxz 0.1 0.3 0.1 0.0 0.0 0.0 2 C dyz 0.0 0.1 0.0 0.0 0.1 0.0 2 C dx2y2 0.0 0.1 0.6 0.0 0.5 0.0 2 C dxy 0.6 0.0 0.1 0.4 0.0 0.1 3 C s 4.6 3.1 3.1 0.0 0.5 0.2 3 C pz 0.9 8.7 0.2 0.2 0.2 2.0 3 C px 1.6 0.0 0.2 0.2 0.3 0.3 3 C py 0.0 0.0 3.1 0.2 5.7 1.1 3 C dz2 0.0 2.1 0.1 0.1 0.1 0.1 3 C dxz 0.1 0.0 0.0 0.0 0.2 0.0 3 C dyz 0.2 0.0 0.4 0.0 0.5 0.1 3 C dx2y2 0.0 0.2 1.0 0.0 0.9 0.1 3 C dxy 0.6 0.0 0.0 0.2 0.3 0.2 4 S s 0.3 0.4 0.0 0.3 1.1 0.6 4 S pz 0.1 0.3 0.1 0.0 0.2 0.0 4 S px 0.1 0.1 0.2 0.8 2.9 0.7 4 S py 0.9 0.1 0.5 0.2 1.2 0.3 4 S dz2 0.0 0.2 0.0 0.3 0.6 0.1 4 S dxz 0.6 1.0 0.2 0.0 1.2 0.0 4 S dyz 0.2 0.2 0.0 0.0 0.1 0.0 4 S dx2y2 0.2 0.1 0.6 1.7 1.7 1.6 4 S dxy 0.4 0.2 1.4 0.2 0.9 0.1 5 H s 0.2 0.8 1.7 3.5 0.3 0.1 5 H px 0.2 0.1 0.4 0.0 0.0 0.7 5 H py 0.3 0.0 0.1 0.5 0.0 0.9 6 C s 0.9 0.6 0.6 0.2 1.4 1.5 6 C pz 0.4 0.6 0.3 0.1 0.0 0.2 6 C px 1.8 0.4 0.2 0.1 1.7 0.9 6 C py 0.9 0.0 0.3 0.9 0.3 0.2 6 C dz2 0.3 0.1 0.0 0.0 0.5 0.0 6 C dxz 0.5 0.3 0.0 0.0 0.0 0.0 6 C dyz 0.0 0.1 0.0 0.0 0.2 0.0 6 C dx2y2 0.1 0.0 0.0 0.1 0.0 0.1 6 C dxy 0.4 0.2 0.5 0.0 0.4 0.2 7 C s 0.6 0.8 3.3 0.2 5.8 0.6 7 C pz 0.1 0.0 0.1 0.0 0.0 0.1 7 C px 0.8 0.1 2.5 0.8 0.2 2.6 7 C py 0.2 0.5 1.5 0.2 0.9 3.3 7 C dz2 0.1 0.2 0.2 0.0 0.4 0.1 7 C dx2y2 0.0 0.0 0.4 0.3 0.1 0.2 7 C dxy 0.0 0.2 0.6 0.0 0.1 0.8 8 C s 7.0 0.9 7.2 0.3 0.2 0.1 8 C pz 3.0 6.2 0.1 0.4 3.6 1.1 8 C px 1.5 0.1 0.5 0.0 4.9 0.4 8 C py 0.5 0.1 2.4 0.6 1.6 1.4 8 C dz2 0.0 2.0 0.1 0.1 0.0 0.1 8 C dxz 0.0 0.0 0.1 0.0 0.1 0.0 8 C dyz 0.3 0.0 0.3 0.0 0.7 0.0 8 C dx2y2 0.5 0.2 0.7 0.0 0.0 0.2 8 C dxy 0.4 0.0 0.0 0.1 1.5 0.1 9 C s 0.8 0.0 0.1 0.5 0.1 0.2 9 C pz 0.2 0.8 0.0 0.0 0.2 0.0 9 C px 0.2 0.1 0.6 0.9 0.6 0.2 9 C py 0.2 0.2 0.1 0.1 0.6 0.5 9 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 9 C dxz 0.1 0.0 0.0 0.0 0.1 0.0 9 C dyz 0.0 0.2 0.1 0.0 0.0 0.1 9 C dx2y2 0.2 0.0 0.0 0.0 0.1 0.4 9 C dxy 0.3 0.1 0.4 0.6 0.2 0.5 10 C s 1.0 0.2 1.0 0.1 1.2 0.1 10 C pz 0.1 0.9 0.1 0.0 0.4 0.1 10 C px 0.3 0.0 0.4 1.5 0.3 0.8 10 C py 0.3 0.3 0.4 0.0 0.1 0.8 10 C dz2 0.3 0.0 0.2 0.0 0.6 0.0 10 C dyz 0.0 0.1 0.0 0.0 0.0 0.0 10 C dx2y2 0.2 0.0 0.0 0.1 0.0 0.1 10 C dxy 0.1 0.0 0.4 1.2 0.5 0.3 11 C s 0.7 0.0 0.0 0.3 0.3 0.5 11 C pz 0.9 0.7 0.1 0.0 0.2 0.1 11 C px 0.6 0.1 0.6 1.0 0.2 1.3 11 C py 0.8 1.0 0.8 0.2 0.0 3.4 11 C dz2 0.1 0.1 0.0 0.0 0.0 0.0 11 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 11 C dyz 0.0 0.0 0.1 0.0 0.0 0.4 11 C dx2y2 0.1 0.0 0.1 0.1 0.0 0.1 11 C dxy 0.2 0.2 0.2 0.2 0.0 0.7 12 C s 0.0 0.1 0.6 0.7 0.3 2.2 12 C pz 0.0 0.7 0.7 0.4 1.1 0.8 12 C px 0.9 0.1 1.1 0.6 0.0 4.1 12 C py 0.5 0.5 0.0 0.4 0.6 0.5 12 C dz2 0.0 0.1 0.1 0.1 0.2 0.1 12 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 12 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 12 C dx2y2 0.1 0.0 0.2 0.0 0.0 0.4 12 C dxy 0.2 0.1 0.0 0.1 0.1 0.0 13 C s 0.3 0.0 0.3 0.1 1.3 0.1 13 C pz 0.1 0.0 0.1 0.0 0.3 0.2 13 C px 0.3 0.0 1.6 1.7 1.5 2.5 13 C py 0.7 0.2 1.0 1.4 1.9 1.1 13 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 13 C dx2y2 0.0 0.1 0.1 0.0 0.0 0.3 13 C dxy 0.0 0.0 0.4 0.7 0.5 0.6 14 F s 0.4 0.1 0.0 0.0 0.0 0.0 14 F pz 0.6 0.1 0.0 0.0 0.0 0.0 14 F py 0.0 0.0 0.0 0.0 0.0 0.3 15 F s 0.2 0.0 0.0 0.0 0.0 0.1 15 F pz 0.2 0.2 0.1 0.0 0.0 0.2 15 F px 0.0 0.0 0.2 0.2 0.1 0.4 15 F py 0.2 0.0 0.0 0.0 0.0 0.0 16 F s 0.0 0.0 0.1 0.0 0.2 0.0 16 F pz 0.0 0.0 0.1 0.2 0.5 0.1 16 F px 0.0 0.0 0.4 0.2 0.1 0.7 16 F py 0.1 0.1 0.1 0.1 0.1 0.2 17 F s 0.0 0.0 0.1 0.0 0.3 0.0 17 F pz 0.0 0.0 0.0 0.1 0.6 0.0 17 F px 0.0 0.0 0.2 0.1 0.1 0.2 17 F py 0.1 0.0 0.0 0.0 0.0 0.1 18 C s 0.1 0.1 0.7 0.1 0.4 0.5 18 C pz 0.1 0.1 0.1 0.0 0.4 0.1 18 C px 0.6 0.5 3.3 1.0 2.4 2.9 18 C py 0.6 1.2 5.9 0.8 4.2 6.3 18 C dz2 0.0 0.1 0.3 0.0 0.3 0.4 18 C dx2y2 0.1 0.0 0.7 0.3 0.4 0.5 18 C dxy 0.0 0.2 1.1 0.2 1.1 1.1 19 H s 1.5 0.1 0.8 0.5 0.4 0.9 19 H px 0.3 0.0 0.0 0.0 0.0 0.0 19 H py 0.0 0.2 0.7 0.1 0.7 0.8 20 H s 0.0 0.1 0.2 0.0 0.1 0.3 20 H pz 0.1 0.1 0.2 0.1 0.2 0.3 20 H px 0.0 0.1 0.5 0.1 0.3 0.5 20 H py 0.1 0.1 0.4 0.1 0.2 0.3 21 C s 0.1 0.0 0.2 1.3 0.0 0.0 21 C px 0.2 0.2 0.9 2.8 0.0 0.6 21 C py 0.7 0.5 1.8 17.6 0.1 0.6 21 C dz2 0.0 0.0 0.1 0.7 0.0 0.1 21 C dx2y2 0.1 0.0 0.1 0.8 0.1 0.1 21 C dxy 0.1 0.1 0.3 3.2 0.0 0.1 22 H s 0.7 0.1 0.1 1.9 0.0 0.3 22 H px 0.0 0.1 0.3 1.5 0.0 0.1 22 H py 0.3 0.0 0.1 0.3 0.1 0.3 23 H s 0.0 0.3 0.3 0.4 0.0 0.1 23 H pz 0.0 0.1 0.0 0.4 0.0 0.1 23 H py 0.1 0.0 0.2 2.0 0.0 0.0 24 H s 0.1 0.0 0.1 0.5 0.1 0.1 24 H pz 0.0 0.0 0.0 0.3 0.0 0.0 24 H py 0.0 0.1 0.2 2.1 0.0 0.0 25 C s 1.8 0.7 0.2 0.1 0.4 0.4 25 C pz 9.4 8.0 5.0 0.3 1.6 1.4 25 C px 0.3 0.2 0.0 0.1 0.3 0.0 25 C py 0.7 2.0 0.1 0.1 0.5 0.1 25 C dz2 1.6 1.7 1.5 0.0 0.1 0.3 25 C dxz 0.0 0.0 0.1 0.0 0.3 0.0 25 C dyz 0.3 0.0 0.0 0.0 0.4 0.0 25 C dx2y2 0.2 0.1 0.0 0.0 0.0 0.0 26 H s 0.7 1.0 0.1 0.5 0.0 0.1 26 H pz 1.0 0.4 0.5 0.1 0.7 0.0 26 H px 0.1 0.2 0.0 0.1 0.0 0.0 26 H py 0.2 0.0 0.0 0.0 0.0 0.0 27 H s 1.4 0.9 0.0 0.1 0.2 0.0 27 H pz 0.6 0.5 0.8 0.0 0.0 0.2 27 H px 0.0 0.0 0.0 0.0 0.3 0.0 27 H py 0.0 0.5 0.3 0.0 0.0 0.0 28 H s 0.5 0.6 0.7 0.1 0.1 0.1 28 H pz 0.6 0.9 0.2 0.0 0.0 0.0 28 H px 0.4 0.1 0.2 0.0 0.0 0.0 28 H py 0.0 0.1 0.1 0.0 0.3 0.0 29 C s 0.9 1.3 0.1 0.0 0.1 0.2 29 C pz 4.5 13.5 1.5 0.4 0.5 2.2 29 C px 0.7 0.1 0.0 0.1 0.2 0.0 29 C py 0.2 2.7 0.2 0.1 0.1 0.1 29 C dz2 0.7 2.9 0.5 0.0 0.2 0.3 29 C dyz 0.3 0.0 0.0 0.0 0.1 0.0 29 C dx2y2 0.0 0.2 0.1 0.0 0.1 0.0 29 C dxy 0.1 0.0 0.0 0.0 0.1 0.0 30 H s 0.8 0.3 0.6 0.2 0.1 0.3 30 H pz 0.2 1.0 0.2 0.0 0.3 0.2 30 H px 0.2 0.0 0.0 0.0 0.1 0.0 30 H py 0.0 0.5 0.4 0.1 0.1 0.0 31 H s 0.6 0.9 0.1 0.0 0.1 0.1 31 H pz 0.6 0.8 0.1 0.1 0.0 0.2 31 H px 0.0 0.5 0.0 0.0 0.0 0.0 31 H py 0.2 0.0 0.1 0.0 0.0 0.0 32 H s 0.8 1.2 0.5 0.0 0.2 0.0 32 H pz 0.3 1.5 0.1 0.0 0.0 0.1 32 H px 0.2 0.1 0.0 0.0 0.0 0.0 32 H py 0.1 0.0 0.0 0.0 0.3 0.0 33 H s 0.6 0.3 0.2 0.0 0.3 0.3 33 H pz 0.2 0.1 0.1 0.0 0.0 0.1 33 H px 0.0 0.1 0.6 0.1 0.5 0.5 33 H py 0.0 0.0 0.5 0.1 0.4 0.4 34 F s 0.2 0.0 0.0 0.0 0.1 0.1 34 F pz 0.0 0.1 0.1 0.0 0.0 0.3 34 F px 0.2 0.0 0.0 0.0 0.2 0.1 34 F py 0.1 0.1 0.0 0.0 0.0 0.0 35 F pz 0.0 0.1 0.0 0.0 0.1 0.0 35 F px 0.1 0.0 0.1 0.0 0.0 0.3 36 C s 1.0 0.4 0.2 0.3 2.6 0.4 36 C pz 0.7 1.0 0.1 0.0 0.8 0.0 36 C px 0.1 0.1 0.0 0.1 0.4 0.0 36 C py 0.6 0.1 0.0 0.3 0.1 2.0 36 C dz2 0.1 0.0 0.1 0.1 0.5 0.1 36 C dxz 0.4 0.1 0.0 0.0 0.5 0.0 36 C dyz 0.1 0.1 0.1 0.0 0.3 0.0 36 C dx2y2 0.7 0.1 1.0 0.0 0.2 0.0 36 C dxy 0.0 0.1 0.3 0.3 0.0 1.1 37 S s 0.1 0.1 1.0 0.6 1.1 0.1 37 S pz 0.0 0.2 0.0 0.0 0.1 0.0 37 S px 0.0 0.1 0.4 0.1 0.7 1.4 37 S py 0.1 0.1 0.4 0.9 0.9 0.5 37 S dz2 0.6 0.2 0.1 0.7 0.4 0.9 37 S dxz 0.1 0.1 0.0 0.0 0.1 0.0 37 S dx2y2 0.0 0.0 0.0 0.4 0.0 0.0 37 S dxy 0.7 0.4 1.3 0.0 0.6 2.6 38 H s 1.2 0.4 2.2 0.1 0.4 1.3 38 H pz 0.3 0.0 0.0 0.0 0.2 0.0 38 H px 0.2 0.0 0.1 0.0 0.2 0.1 38 H py 0.1 0.0 0.0 0.1 0.1 0.2 132 133 134 135 136 137 0.39835 0.40652 0.42677 0.43640 0.44937 0.45297 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.6 1.1 1.2 0.3 1.0 0.8 0 C pz 0.2 0.4 0.0 0.1 0.1 0.0 0 C px 0.0 0.1 0.4 0.1 0.9 0.2 0 C py 3.0 0.1 0.4 0.3 0.5 0.3 0 C dz2 0.1 0.1 0.1 0.1 0.3 0.2 0 C dx2y2 0.0 0.2 0.0 0.0 0.1 0.1 0 C dxy 0.1 0.0 0.1 0.1 0.0 0.5 1 C s 0.8 2.1 2.2 0.0 1.3 3.3 1 C pz 0.0 0.2 0.0 0.5 0.3 0.4 1 C px 0.1 0.1 0.2 0.1 1.2 0.5 1 C py 0.2 0.1 0.5 0.1 0.9 2.5 1 C dz2 0.2 0.8 0.4 0.0 0.2 1.2 1 C dyz 0.0 0.0 0.0 0.1 0.1 0.0 1 C dx2y2 0.0 0.1 0.0 0.0 1.2 1.1 1 C dxy 0.2 0.0 0.4 0.1 0.3 0.0 2 C s 0.5 4.6 1.9 0.7 2.6 1.6 2 C pz 0.2 0.5 0.0 1.0 0.7 0.9 2 C px 0.2 1.3 0.8 0.3 2.8 1.8 2 C py 0.1 1.8 0.4 0.4 0.1 2.6 2 C dz2 0.0 0.8 0.4 0.1 0.0 0.3 2 C dxz 0.4 0.2 0.1 0.1 0.0 0.0 2 C dyz 0.0 0.1 0.0 0.1 0.0 0.0 2 C dx2y2 0.3 0.7 0.2 0.0 0.1 0.9 2 C dxy 0.2 0.5 0.3 0.3 1.2 0.0 3 C s 2.0 1.1 0.9 0.3 1.7 0.0 3 C pz 3.8 0.2 0.6 0.2 0.9 1.1 3 C px 0.1 3.1 0.3 0.3 0.9 0.2 3 C py 3.5 1.6 0.3 0.2 0.2 0.0 3 C dz2 0.0 0.3 0.1 0.0 0.2 0.0 3 C dxz 0.0 0.6 0.1 0.0 0.0 0.0 3 C dyz 1.9 0.0 0.2 0.0 0.0 0.0 3 C dx2y2 0.1 0.4 0.5 0.1 0.1 0.4 3 C dxy 0.1 0.1 0.2 0.0 0.3 0.3 4 S s 0.3 0.8 2.0 0.9 2.4 1.3 4 S pz 0.2 0.0 0.2 0.0 0.3 0.0 4 S px 0.6 0.3 0.3 0.1 0.1 0.1 4 S py 0.7 0.4 0.3 0.1 0.0 0.4 4 S dz2 1.9 0.2 0.6 0.3 0.4 0.2 4 S dxz 1.7 0.1 0.0 0.0 0.0 0.0 4 S dyz 0.0 0.7 0.2 0.0 0.0 0.0 4 S dx2y2 0.0 1.0 0.0 0.1 0.4 0.0 4 S dxy 0.1 0.3 0.1 0.0 0.0 1.2 5 H s 0.9 0.3 0.4 0.2 1.3 1.2 5 H pz 0.0 0.0 0.0 0.1 0.1 0.0 5 H px 0.0 0.1 0.0 0.0 0.2 0.4 5 H py 0.1 0.0 0.0 0.0 0.5 0.8 6 C s 2.2 5.4 0.8 0.4 4.6 1.2 6 C pz 0.4 0.2 1.3 0.1 0.1 0.0 6 C px 0.5 2.2 0.3 0.0 1.5 0.4 6 C py 0.6 0.6 0.2 0.1 0.1 0.4 6 C dz2 0.0 0.8 0.3 0.0 0.5 0.1 6 C dxz 0.4 0.2 0.0 0.5 0.0 0.1 6 C dyz 0.0 0.2 0.4 0.0 0.0 0.1 6 C dx2y2 0.8 0.0 0.4 0.0 0.0 0.0 6 C dxy 0.0 0.6 0.0 0.0 1.0 0.1 7 C s 0.4 0.0 2.0 0.2 2.2 0.3 7 C pz 0.4 0.7 0.0 0.2 0.4 0.2 7 C px 0.1 0.1 1.0 0.5 0.7 0.0 7 C py 0.6 0.5 0.1 0.1 0.5 0.1 7 C dz2 0.0 0.0 0.2 0.0 0.0 0.0 7 C dx2y2 0.1 0.1 0.4 0.2 0.0 0.0 7 C dxy 0.0 0.2 0.1 0.1 0.5 0.0 8 C s 0.4 0.1 2.6 1.3 1.3 0.2 8 C pz 0.4 0.1 4.8 0.7 0.3 0.0 8 C px 0.9 6.1 2.8 2.0 0.0 0.0 8 C py 11.1 0.3 0.5 0.1 0.3 0.3 8 C dz2 0.2 0.0 0.5 0.2 0.2 0.0 8 C dxz 0.1 0.5 0.0 0.2 0.0 0.1 8 C dyz 1.4 0.0 0.2 0.1 0.1 0.0 8 C dx2y2 1.2 0.1 0.0 0.1 0.0 0.0 8 C dxy 0.0 0.9 1.1 0.3 0.0 0.0 9 C s 1.8 3.3 0.0 0.2 0.9 1.8 9 C pz 0.3 0.2 0.6 2.1 0.7 0.3 9 C px 1.2 0.0 0.4 0.2 0.1 1.0 9 C py 0.7 0.2 0.3 0.5 0.3 0.0 9 C dz2 0.6 1.0 0.0 0.1 0.0 0.5 9 C dxz 0.1 0.2 0.3 0.3 0.1 0.0 9 C dyz 0.0 0.0 0.0 0.1 0.0 0.3 9 C dx2y2 0.1 0.0 0.1 0.0 0.0 0.2 9 C dxy 0.7 0.0 0.1 0.0 0.0 0.1 10 C s 0.9 0.5 1.1 1.0 0.5 5.0 10 C pz 0.3 0.1 0.7 3.3 0.5 0.1 10 C px 0.7 0.5 0.0 0.6 0.7 0.3 10 C py 0.9 1.2 0.1 0.2 0.1 0.5 10 C dz2 0.2 0.1 0.5 0.1 0.0 1.0 10 C dxz 0.2 0.0 0.0 0.1 0.0 0.1 10 C dyz 0.0 0.1 0.0 0.0 0.0 0.3 10 C dx2y2 0.2 0.2 0.1 0.0 0.0 1.2 10 C dxy 0.8 0.7 0.2 0.1 0.2 0.0 11 C s 1.7 1.7 0.4 4.1 0.2 1.2 11 C pz 0.5 0.4 4.5 10.2 2.4 2.6 11 C px 2.7 0.1 1.6 2.1 0.1 1.6 11 C py 1.8 2.6 0.0 1.2 1.0 2.2 11 C dz2 0.2 0.0 0.5 1.5 0.3 0.0 11 C dxz 0.1 0.0 0.1 0.0 0.0 0.1 11 C dyz 0.3 0.2 0.0 0.2 0.0 0.4 11 C dx2y2 0.0 0.1 0.0 0.0 0.1 0.4 11 C dxy 0.3 0.0 0.1 0.0 0.1 0.7 12 C s 0.4 0.0 0.4 0.1 0.1 9.6 12 C pz 0.3 0.1 1.3 0.1 0.3 1.5 12 C px 0.1 0.1 0.6 0.1 0.0 3.2 12 C py 0.4 3.0 0.6 4.0 1.3 0.4 12 C dz2 0.1 0.0 0.1 0.0 0.0 0.0 12 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 12 C dyz 0.1 0.5 0.1 2.1 0.0 0.0 12 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 12 C dxy 0.0 0.4 0.3 0.1 0.5 0.2 13 C s 2.1 0.6 0.2 1.0 0.6 5.0 13 C pz 0.7 0.7 1.3 9.3 1.0 0.9 13 C px 0.6 1.7 0.2 5.2 0.3 1.8 13 C py 0.2 4.0 1.1 0.6 2.5 2.7 13 C dz2 0.0 0.0 0.4 0.6 0.3 0.0 13 C dxz 0.1 0.0 0.0 0.0 0.0 0.2 13 C dyz 0.0 0.5 0.0 1.1 0.0 0.2 13 C dx2y2 0.0 0.1 0.1 0.0 0.1 0.1 13 C dxy 0.1 0.1 0.1 0.1 0.3 0.8 14 F s 0.0 0.0 0.9 2.8 0.4 0.4 14 F pz 0.0 0.1 1.3 4.6 0.6 0.1 14 F px 0.1 0.0 0.0 0.2 0.0 0.4 14 F py 0.2 0.2 0.0 0.0 0.0 0.1 14 F dz2 0.0 0.0 0.1 0.3 0.0 0.0 15 F s 0.6 0.4 0.0 0.1 0.0 0.0 15 F pz 0.1 0.0 0.3 0.8 0.3 0.2 15 F px 0.4 0.0 0.5 0.0 0.1 0.2 15 F py 0.5 0.1 0.0 0.2 0.0 0.1 16 F s 0.1 1.1 0.0 0.1 0.0 0.3 16 F pz 0.1 0.6 0.1 0.1 0.3 0.0 16 F px 0.0 0.0 0.0 0.2 0.0 0.0 16 F py 0.0 0.7 0.0 0.6 0.1 0.2 17 F s 0.2 0.1 0.2 2.1 0.2 0.0 17 F pz 0.4 0.1 0.5 2.3 0.7 0.4 17 F px 0.1 0.1 0.0 0.1 0.0 0.5 17 F py 0.0 0.3 0.0 0.7 0.0 0.1 17 F dz2 0.0 0.0 0.0 0.1 0.0 0.0 17 F dyz 0.0 0.1 0.0 0.1 0.0 0.1 18 C s 0.1 0.0 0.3 0.2 0.2 0.0 18 C pz 0.4 0.0 0.0 0.1 0.1 0.0 18 C px 0.7 0.3 0.0 0.2 1.6 0.0 18 C py 0.1 0.7 0.8 1.2 2.9 0.1 18 C dx2y2 0.1 0.0 0.0 0.0 0.3 0.0 18 C dxy 0.0 0.2 0.0 0.1 0.4 0.0 19 H s 0.4 0.3 0.0 0.1 0.9 0.0 19 H py 0.0 0.2 0.1 0.2 0.3 0.0 20 H s 0.3 0.1 0.2 0.1 0.1 0.0 20 H px 0.0 0.1 0.0 0.0 0.1 0.0 21 C s 0.3 0.0 0.0 0.1 0.1 0.1 21 C pz 0.2 0.0 0.0 0.0 0.1 0.0 21 C px 0.5 0.0 0.0 0.2 0.3 0.3 21 C py 2.6 0.2 0.1 0.5 2.1 0.5 21 C dz2 0.1 0.0 0.0 0.0 0.1 0.0 21 C dx2y2 0.1 0.0 0.0 0.1 0.2 0.0 21 C dxy 0.5 0.1 0.1 0.0 0.2 0.3 22 H s 0.6 0.1 0.1 0.0 0.2 0.5 22 H px 0.1 0.0 0.0 0.1 0.2 0.0 22 H py 0.1 0.0 0.0 0.0 0.0 0.0 23 H s 0.2 0.2 0.0 0.1 0.1 0.0 23 H pz 0.2 0.0 0.0 0.0 0.0 0.0 23 H py 0.2 0.0 0.0 0.0 0.2 0.1 24 H s 0.2 0.1 0.0 0.1 0.2 0.2 24 H py 0.2 0.0 0.0 0.0 0.3 0.1 25 C s 0.0 0.0 0.1 0.0 0.0 0.0 25 C pz 0.2 0.1 2.4 0.1 1.1 0.3 25 C px 0.1 1.9 0.2 0.1 0.6 0.1 25 C py 0.2 0.1 1.9 0.6 1.3 0.2 25 C dz2 0.1 0.0 0.2 0.0 0.2 0.1 25 C dxz 0.1 0.4 0.1 0.2 0.0 0.0 25 C dyz 0.6 0.0 0.2 0.0 0.5 0.0 25 C dx2y2 0.1 0.2 0.1 0.0 0.3 0.0 25 C dxy 0.1 0.2 0.4 0.0 0.0 0.0 26 H s 0.2 0.3 0.2 0.1 0.1 0.3 26 H pz 0.0 0.7 0.2 0.1 0.3 0.2 26 H px 0.1 0.2 0.0 0.0 0.1 0.0 26 H py 0.0 0.2 0.0 0.0 0.1 0.0 27 H s 0.3 0.3 1.9 0.2 2.0 0.1 27 H pz 0.4 0.0 0.0 0.0 0.0 0.2 27 H px 0.0 0.6 0.3 0.1 0.0 0.0 27 H py 0.1 0.1 0.1 0.0 0.1 0.0 28 H s 0.5 0.1 0.2 0.2 0.3 0.0 28 H pz 0.2 0.1 0.4 0.1 0.2 0.1 28 H py 0.4 0.0 0.4 0.1 0.1 0.0 29 C s 0.1 0.2 0.1 0.0 0.1 0.2 29 C pz 0.2 0.1 0.1 0.0 3.4 1.6 29 C px 0.2 0.5 0.1 0.5 0.1 0.6 29 C py 0.1 0.7 2.5 0.0 0.9 0.4 29 C dz2 0.0 0.0 0.0 0.0 0.5 0.3 29 C dxz 0.0 0.5 0.0 0.0 0.0 0.0 29 C dyz 0.7 0.0 0.3 0.0 0.7 0.0 29 C dx2y2 0.0 0.1 0.2 0.0 0.2 0.0 29 C dxy 0.0 0.1 0.1 0.1 0.0 0.4 30 H s 0.4 0.3 1.4 0.0 2.2 0.4 30 H pz 0.2 0.0 0.1 0.1 0.0 0.3 30 H px 0.0 0.3 0.0 0.1 0.0 0.2 30 H py 0.0 0.0 0.0 0.0 0.2 0.0 31 H s 0.2 0.2 0.1 0.2 0.1 0.8 31 H pz 0.1 0.6 0.0 0.0 0.5 0.0 31 H px 0.0 0.1 0.1 0.0 0.0 0.1 31 H py 0.1 0.2 0.1 0.0 0.1 0.3 32 H s 0.0 0.0 0.6 0.6 0.0 0.1 32 H pz 0.1 0.3 0.3 0.1 0.4 0.0 32 H py 0.1 0.0 0.1 0.0 0.1 0.0 33 H s 0.1 0.2 0.1 0.1 0.1 0.0 33 H px 0.0 0.0 0.0 0.0 0.1 0.0 33 H py 0.0 0.0 0.0 0.0 0.2 0.0 34 F pz 0.1 0.0 0.1 0.0 0.0 0.0 34 F px 0.0 0.0 0.0 0.0 0.0 0.2 34 F py 0.0 0.4 0.4 0.0 0.2 0.0 35 F s 0.1 0.0 0.2 0.0 0.0 1.6 35 F pz 0.3 0.0 0.2 0.0 0.0 1.3 35 F px 0.0 0.1 0.1 0.0 0.0 0.4 35 F py 0.1 0.6 0.1 1.5 0.0 0.1 35 F dyz 0.0 0.0 0.0 0.2 0.0 0.0 36 C s 0.0 1.8 3.3 0.8 0.8 0.0 36 C pz 0.6 0.3 0.1 0.1 1.0 0.1 36 C px 0.5 0.7 1.9 0.7 0.2 0.0 36 C py 1.2 0.1 2.8 1.8 1.3 0.6 36 C dz2 0.0 0.3 1.9 0.3 0.2 0.1 36 C dxz 0.5 0.0 0.0 0.0 0.0 0.0 36 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 36 C dx2y2 0.6 0.1 0.1 0.0 0.0 0.0 36 C dxy 0.3 0.0 0.8 0.5 0.4 0.1 37 S s 0.3 1.1 0.9 0.1 1.2 0.1 37 S pz 0.0 0.0 0.1 0.0 0.0 0.1 37 S px 0.0 0.5 0.7 0.3 0.1 0.1 37 S py 1.5 0.0 0.0 0.0 0.4 0.3 37 S dz2 1.6 0.1 1.5 0.1 0.8 0.5 37 S dxz 0.2 0.0 0.0 0.0 0.1 0.0 37 S dyz 0.0 0.1 0.7 0.1 0.0 0.1 37 S dx2y2 1.1 0.3 1.1 0.5 0.7 0.2 37 S dxy 0.0 2.3 0.1 0.1 3.2 0.2 38 H s 1.5 1.0 2.1 0.2 0.4 0.0 38 H pz 0.2 0.0 0.0 0.0 0.0 0.0 38 H py 0.4 0.0 1.4 0.8 0.7 0.1 138 139 140 141 142 143 0.46802 0.48161 0.48348 0.48607 0.49900 0.50817 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.7 0.5 0.8 1.3 0.1 0.8 0 C pz 0.1 0.0 0.1 0.0 0.0 0.1 0 C px 0.2 0.1 0.3 0.0 0.5 0.3 0 C py 0.4 0.6 0.2 0.3 0.2 0.2 0 C dz2 0.0 0.0 0.3 0.1 0.0 0.0 0 C dx2y2 0.0 0.0 0.0 0.1 0.2 0.2 0 C dxy 0.0 0.4 0.4 0.0 0.4 0.0 1 C s 2.5 3.3 1.7 5.7 1.6 0.9 1 C pz 0.1 0.0 0.3 0.3 0.1 0.3 1 C px 0.8 0.1 1.5 0.1 0.1 0.3 1 C py 0.8 1.0 1.5 0.1 1.2 0.0 1 C dz2 0.4 0.2 0.1 1.2 0.6 0.3 1 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 1 C dx2y2 0.2 0.1 0.6 0.0 0.0 0.1 1 C dxy 0.1 0.4 0.2 0.1 0.2 0.0 2 C s 1.1 2.3 1.0 0.3 3.0 0.3 2 C pz 0.1 0.1 1.4 0.6 0.2 0.7 2 C px 0.5 0.4 0.6 0.2 0.0 0.6 2 C py 1.3 0.5 1.5 1.7 0.4 0.0 2 C dz2 0.4 0.5 0.0 0.3 0.4 0.0 2 C dxz 0.0 0.0 0.0 0.1 0.1 0.0 2 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 2 C dx2y2 0.1 0.1 0.5 0.3 0.1 0.0 2 C dxy 0.4 0.8 0.3 0.1 0.3 0.1 3 C s 0.0 0.2 0.2 0.6 0.3 0.0 3 C pz 0.1 0.1 0.3 1.0 0.1 0.9 3 C px 0.0 0.2 0.1 0.2 0.2 0.1 3 C py 0.2 0.1 0.0 0.2 0.1 0.3 3 C dz2 0.1 0.0 0.0 0.1 0.0 0.1 3 C dyz 0.0 0.0 0.0 0.6 0.0 0.0 3 C dx2y2 0.2 0.0 0.1 0.1 0.1 0.0 3 C dxy 0.1 0.0 0.0 0.0 0.4 0.1 4 S s 0.1 0.4 1.5 3.9 0.2 1.7 4 S pz 0.0 0.1 0.0 0.1 0.0 0.0 4 S px 0.0 0.0 0.1 0.0 0.0 0.3 4 S py 0.0 0.2 0.3 0.0 0.1 0.2 4 S dz2 0.0 0.4 0.0 0.0 0.0 0.7 4 S dxz 0.0 0.0 0.1 1.6 0.0 0.0 4 S dyz 0.0 0.0 0.0 0.3 0.0 0.3 4 S dx2y2 0.3 0.3 0.0 0.7 0.1 0.5 4 S dxy 0.1 0.1 0.5 0.0 1.0 0.2 5 H s 1.1 1.2 0.1 2.2 0.9 0.2 5 H px 0.0 0.3 0.3 0.0 0.1 0.0 5 H py 0.2 0.1 0.7 0.0 0.0 0.0 6 C s 2.5 0.5 0.4 2.0 0.4 2.1 6 C pz 0.1 0.0 0.6 0.0 0.7 0.2 6 C px 0.8 0.6 0.1 0.5 0.1 0.7 6 C py 1.4 0.3 0.2 0.9 0.1 0.1 6 C dz2 0.7 0.2 0.1 0.0 0.1 0.2 6 C dyz 0.0 0.0 0.1 0.0 0.0 0.2 6 C dx2y2 0.1 0.1 0.0 0.5 0.1 0.1 6 C dxy 0.7 0.1 0.0 0.3 0.1 0.7 7 C s 0.1 0.1 0.6 0.0 1.0 0.3 7 C px 0.0 0.3 0.0 0.0 0.5 1.0 7 C py 0.8 0.4 0.0 0.6 0.1 1.3 7 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 7 C dx2y2 0.1 0.0 0.0 0.0 0.2 0.0 7 C dxy 0.3 0.1 0.0 0.2 0.0 0.1 8 C s 0.2 0.0 0.2 0.6 0.4 0.2 8 C pz 0.2 0.1 0.1 0.2 0.3 0.1 8 C px 0.7 0.0 0.5 0.1 0.4 1.9 8 C py 0.4 0.0 0.4 0.5 0.0 0.6 8 C dz2 0.0 0.1 0.0 0.0 0.1 0.1 8 C dyz 0.1 0.0 0.1 0.2 0.0 0.0 8 C dx2y2 0.3 0.1 0.0 0.0 0.0 0.5 8 C dxy 0.0 0.0 0.0 0.0 0.4 0.2 9 C s 1.6 0.1 5.9 9.5 3.5 0.1 9 C pz 0.0 0.1 0.2 0.6 0.5 0.2 9 C px 0.3 0.3 0.2 1.8 0.1 2.5 9 C py 1.2 2.0 2.1 0.8 0.5 0.6 9 C dz2 0.2 0.1 0.6 3.2 0.0 0.0 9 C dxz 0.3 0.1 0.0 0.4 0.2 0.1 9 C dyz 0.2 0.0 0.0 0.0 0.0 0.1 9 C dx2y2 0.1 0.0 0.0 0.4 0.0 0.7 9 C dxy 1.3 0.1 0.0 0.0 0.1 0.0 10 C s 0.8 0.1 9.1 5.5 1.2 1.7 10 C pz 0.5 0.0 0.1 0.1 0.6 3.1 10 C px 1.1 1.3 1.2 0.4 0.4 0.1 10 C py 0.3 0.8 0.9 0.5 1.2 0.1 10 C dz2 0.2 0.0 1.6 1.4 0.8 0.7 10 C dxz 0.2 0.0 0.2 0.0 0.1 0.2 10 C dyz 0.2 0.0 0.0 0.0 0.0 0.1 10 C dx2y2 0.2 0.4 0.7 0.0 0.1 0.1 10 C dxy 0.8 0.2 0.1 0.0 0.2 0.0 11 C s 2.1 6.0 0.3 5.8 3.1 7.6 11 C pz 2.1 0.8 2.3 0.2 2.5 0.2 11 C px 1.4 3.7 1.5 5.0 0.6 0.7 11 C py 0.6 7.3 0.7 0.3 0.1 0.0 11 C dz2 0.0 0.0 0.0 0.1 0.2 0.1 11 C dxz 0.5 0.1 0.0 0.2 0.2 0.0 11 C dyz 0.0 0.4 0.1 0.0 0.0 0.0 11 C dx2y2 0.8 0.1 0.0 0.8 0.0 0.0 11 C dxy 0.2 0.0 0.1 0.4 0.0 0.3 12 C s 6.5 5.3 7.3 0.8 0.1 1.3 12 C pz 8.3 1.7 1.6 0.2 0.2 6.2 12 C px 1.5 7.6 3.0 0.1 1.2 0.0 12 C py 0.5 2.0 0.6 1.7 10.8 1.6 12 C dz2 0.8 0.0 0.1 0.1 0.0 0.5 12 C dxz 0.1 0.3 0.1 0.0 0.1 0.1 12 C dyz 0.0 0.0 0.0 0.1 0.4 0.0 12 C dx2y2 0.3 0.1 0.2 0.0 0.1 0.0 12 C dxy 0.0 0.5 0.0 0.1 1.7 0.3 13 C s 1.8 0.9 4.7 1.7 10.3 0.5 13 C pz 4.2 0.1 0.5 0.1 2.1 6.1 13 C px 0.5 1.1 1.9 6.0 1.8 0.4 13 C py 0.2 0.8 1.2 0.0 4.3 1.8 13 C dz2 0.1 0.2 0.1 0.0 0.0 0.0 13 C dxz 0.2 0.0 0.1 0.0 0.0 0.2 13 C dyz 0.1 0.0 0.0 0.0 0.5 0.4 13 C dx2y2 0.5 0.0 0.0 0.5 0.0 0.2 13 C dxy 0.1 0.0 0.3 1.1 0.0 0.0 14 F s 0.1 0.7 0.8 0.0 0.1 0.9 14 F pz 0.1 1.1 0.4 0.1 0.0 0.5 14 F px 0.2 0.1 0.1 0.5 0.1 0.1 14 F py 0.1 0.9 0.2 0.0 0.0 0.0 14 F dz2 0.0 0.1 0.0 0.0 0.0 0.0 14 F dxz 0.0 0.0 0.0 0.2 0.0 0.0 15 F s 0.0 3.1 0.0 0.1 0.5 1.1 15 F pz 0.1 1.5 0.0 0.1 0.0 0.2 15 F px 0.1 0.2 0.2 0.6 0.0 0.1 15 F py 1.1 1.8 0.1 0.1 0.7 0.9 15 F dxz 0.0 0.0 0.0 0.1 0.0 0.0 15 F dyz 0.1 0.2 0.0 0.0 0.0 0.0 16 F s 0.1 0.0 0.9 0.2 2.9 0.6 16 F pz 0.1 0.2 0.2 0.0 2.5 0.2 16 F px 0.2 0.0 0.1 0.6 0.0 0.1 16 F py 0.8 0.0 0.2 0.1 2.1 0.5 16 F dxz 0.0 0.0 0.0 0.1 0.0 0.0 16 F dyz 0.1 0.0 0.0 0.0 0.3 0.0 16 F dx2y2 0.1 0.0 0.0 0.0 0.1 0.0 17 F s 0.5 0.0 1.7 0.2 0.9 0.3 17 F pz 0.1 0.2 0.4 0.1 1.5 0.2 17 F px 0.1 0.0 0.2 0.3 0.0 0.3 17 F py 0.1 0.1 0.0 0.0 0.3 0.4 17 F dz2 0.0 0.0 0.0 0.0 0.2 0.0 17 F dxz 0.0 0.0 0.0 0.1 0.0 0.1 18 C s 0.2 0.0 0.0 0.0 0.3 0.1 18 C pz 0.0 0.0 0.0 0.3 0.2 0.0 18 C px 1.1 0.8 0.2 0.6 0.0 0.6 18 C py 0.9 0.0 0.0 0.0 2.0 0.3 18 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 18 C dxy 0.2 0.1 0.0 0.0 0.1 0.1 19 H s 0.3 0.2 0.1 0.4 0.1 0.3 19 H py 0.2 0.0 0.0 0.0 0.1 0.0 20 H s 0.1 0.0 0.0 0.0 0.1 0.0 21 C s 0.1 0.4 0.3 0.0 0.2 0.0 21 C px 0.2 1.6 1.5 1.0 1.2 0.4 21 C py 2.2 1.1 0.8 0.5 0.2 0.0 21 C dz2 0.1 0.2 0.1 0.2 0.1 0.1 21 C dx2y2 0.1 0.1 0.0 0.0 0.2 0.0 21 C dxy 0.4 0.1 0.0 0.1 0.0 0.1 22 H s 0.3 0.0 0.2 0.0 0.5 0.3 22 H px 0.1 0.1 0.0 0.0 0.2 0.0 23 H s 0.0 0.2 0.1 0.3 0.2 0.2 23 H py 0.2 0.0 0.0 0.0 0.0 0.0 24 H s 0.1 0.4 0.3 0.0 0.4 0.1 24 H px 0.0 0.0 0.0 0.1 0.0 0.0 24 H py 0.2 0.1 0.0 0.1 0.0 0.0 25 C pz 0.6 0.2 0.3 0.3 0.2 0.4 25 C px 0.9 0.0 2.1 0.1 0.6 0.9 25 C py 0.2 0.0 0.5 0.9 0.0 0.1 25 C dz2 0.0 0.0 0.2 0.1 0.0 0.1 25 C dx2y2 0.0 0.0 0.2 0.1 0.0 0.1 25 C dxy 0.2 0.0 0.3 0.0 0.2 0.2 26 H s 0.2 0.0 0.9 0.1 0.2 0.7 26 H py 0.0 0.0 0.6 0.1 0.0 0.1 27 H s 0.0 0.1 0.3 0.3 0.0 0.0 27 H pz 0.1 0.0 0.3 0.1 0.0 0.0 27 H px 0.2 0.0 0.3 0.0 0.1 0.1 27 H py 0.0 0.0 0.0 0.0 0.0 0.1 28 H s 0.3 0.0 0.7 0.1 0.8 0.9 28 H py 0.1 0.0 0.0 0.2 0.0 0.0 29 C pz 0.2 0.2 0.1 0.8 0.1 0.4 29 C px 0.0 0.5 0.8 0.5 0.0 0.7 29 C py 0.1 0.0 0.2 0.1 0.6 0.4 29 C dyz 0.0 0.0 0.0 0.1 0.0 0.1 29 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.1 29 C dxy 0.0 0.2 0.3 0.2 0.0 0.1 30 H s 0.1 0.1 0.1 0.1 0.2 0.3 30 H pz 0.0 0.0 0.1 0.3 0.0 0.1 30 H px 0.0 0.1 0.1 0.2 0.0 0.1 31 H s 0.1 0.2 1.1 0.1 0.2 0.9 31 H pz 0.0 0.0 0.1 0.0 0.1 0.0 31 H px 0.1 0.0 0.1 0.0 0.0 0.1 31 H py 0.0 0.0 0.2 0.0 0.1 0.0 32 H s 0.0 0.4 0.4 0.4 0.2 0.1 32 H py 0.0 0.0 0.1 0.2 0.0 0.1 33 H s 0.0 0.1 0.0 0.2 0.4 0.1 34 F s 0.6 2.3 1.8 0.2 0.3 0.2 34 F pz 1.0 1.3 0.3 0.0 0.2 0.4 34 F px 0.1 1.6 2.4 0.1 0.3 0.7 34 F py 0.0 0.3 0.0 0.2 0.7 0.1 34 F dxz 0.1 0.1 0.0 0.0 0.0 0.0 34 F dx2y2 0.0 0.1 0.3 0.0 0.0 0.1 34 F dxy 0.0 0.1 0.0 0.0 0.1 0.0 35 F s 2.7 2.1 0.0 0.0 0.1 0.4 35 F pz 2.7 1.7 0.4 0.0 0.0 0.3 35 F px 0.5 0.6 0.7 0.0 0.0 0.2 35 F py 0.0 0.0 0.0 0.0 0.3 0.0 35 F dz2 0.2 0.1 0.1 0.0 0.0 0.0 35 F dxz 0.0 0.1 0.0 0.0 0.0 0.0 35 F dyz 0.0 0.0 0.0 0.0 0.1 0.0 36 C s 1.1 0.1 0.4 0.8 2.3 2.5 36 C pz 0.3 0.0 0.2 0.1 0.0 0.4 36 C px 0.5 0.1 0.0 0.1 0.7 0.1 36 C py 0.1 0.5 0.1 0.0 0.3 4.4 36 C dz2 0.2 0.0 0.3 0.0 0.0 0.3 36 C dxz 0.1 0.0 0.0 0.2 0.0 0.0 36 C dx2y2 0.1 0.2 0.0 0.0 0.0 0.5 36 C dxy 0.1 0.0 0.0 0.0 0.2 0.9 37 S s 3.6 3.3 0.0 0.3 0.1 2.6 37 S px 0.3 0.9 0.0 0.0 0.2 0.5 37 S py 0.5 0.1 0.0 0.1 0.1 0.2 37 S dz2 1.4 1.2 0.0 0.0 0.3 3.2 37 S dyz 0.2 0.0 0.2 0.0 0.1 0.6 37 S dx2y2 0.5 0.0 0.0 0.0 0.1 0.0 37 S dxy 1.9 0.9 0.4 1.6 0.2 0.2 38 H s 0.0 0.3 0.2 0.0 0.2 0.0 38 H px 0.0 0.0 0.0 0.0 0.0 0.1 38 H py 0.1 0.1 0.0 0.0 0.2 1.5 144 145 146 147 148 149 0.51820 0.52516 0.54503 0.54992 0.56859 0.58404 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.8 0.7 3.6 1.2 8.9 0.1 0 C pz 0.2 0.1 0.0 0.1 0.1 0.3 0 C px 0.3 3.0 1.6 4.4 0.7 0.2 0 C py 0.1 1.0 0.1 0.2 0.0 0.0 0 C dz2 0.1 0.0 0.2 0.3 2.0 0.0 0 C dx2y2 0.1 1.0 0.1 3.0 0.3 0.0 0 C dxy 0.0 0.0 0.1 0.0 0.2 0.0 1 C s 4.5 1.9 2.7 2.2 1.7 0.2 1 C pz 0.2 0.1 0.4 0.0 0.0 0.1 1 C px 0.1 2.7 4.2 1.9 1.1 0.7 1 C py 0.1 1.9 1.1 0.3 0.7 0.4 1 C dz2 1.6 0.6 1.1 0.2 0.0 0.1 1 C dyz 0.2 0.0 0.0 0.0 0.0 0.0 1 C dx2y2 0.0 0.9 0.8 0.1 0.0 0.1 1 C dxy 0.0 0.0 0.2 0.0 0.0 0.0 2 C s 3.3 0.1 1.5 0.7 0.7 0.3 2 C pz 1.3 0.1 0.6 0.1 0.1 0.1 2 C px 1.0 1.1 0.6 0.4 1.1 0.7 2 C py 0.1 1.2 0.1 0.1 0.2 0.3 2 C dz2 0.0 0.0 0.8 0.3 0.4 0.2 2 C dyz 0.1 0.0 0.0 0.1 0.1 0.0 2 C dxy 0.0 0.0 0.7 0.1 0.0 0.1 3 C s 0.4 0.5 0.3 0.0 0.6 0.1 3 C pz 0.2 0.4 0.5 0.0 1.4 0.1 3 C px 1.3 1.6 0.3 2.4 0.5 0.3 3 C py 0.1 0.2 0.8 0.6 1.0 0.1 3 C dz2 0.1 0.4 0.0 0.0 0.9 0.2 3 C dxz 0.2 0.2 0.0 0.0 0.3 0.0 3 C dx2y2 0.0 0.0 0.3 0.3 0.1 0.0 3 C dxy 0.2 0.4 0.2 0.1 0.2 0.2 4 S s 10.2 0.9 0.2 1.9 0.3 0.1 4 S pz 0.5 0.2 0.1 0.0 0.6 0.1 4 S px 0.4 0.3 0.1 0.8 0.2 0.0 4 S py 0.1 1.0 0.1 1.0 0.3 0.0 4 S dz2 2.2 2.2 0.6 0.9 1.2 0.0 4 S dxz 0.1 0.1 0.1 0.3 0.4 0.0 4 S dyz 0.3 0.2 0.0 0.1 2.3 0.3 4 S dx2y2 0.1 0.7 0.1 6.4 0.0 0.2 4 S dxy 0.1 0.0 0.1 0.9 0.1 0.0 5 H s 2.0 1.0 0.2 0.8 0.3 0.0 5 H px 0.0 1.0 0.4 0.1 0.2 0.1 5 H py 0.0 0.8 0.2 0.1 0.1 0.1 6 C s 0.3 0.7 0.7 0.3 0.0 1.1 6 C pz 0.3 0.4 0.3 0.8 0.4 0.0 6 C px 1.5 0.1 1.4 0.1 0.1 1.2 6 C py 0.2 0.2 0.8 0.1 0.5 0.1 6 C dz2 0.1 0.0 0.1 0.1 0.1 0.6 6 C dxz 0.2 0.2 0.1 0.0 0.0 0.1 6 C dx2y2 0.1 0.4 0.5 0.0 0.4 0.0 6 C dxy 0.3 0.0 0.4 0.1 0.0 0.1 7 C s 1.6 6.4 2.3 1.1 0.1 1.4 7 C pz 0.3 0.0 0.0 0.1 0.3 1.1 7 C px 0.1 0.3 0.3 0.7 0.5 0.1 7 C py 0.4 1.9 1.6 0.0 0.2 0.0 7 C dz2 0.2 1.7 0.3 0.0 0.0 0.1 7 C dyz 0.1 0.1 0.0 0.2 0.0 0.1 7 C dx2y2 0.2 1.1 0.1 0.1 0.0 0.0 7 C dxy 0.1 0.4 1.0 0.2 0.2 0.0 8 C s 0.1 0.1 0.0 0.0 0.2 0.1 8 C pz 0.4 0.1 0.4 0.1 0.6 0.4 8 C px 1.9 0.1 0.7 1.0 0.6 0.1 8 C py 0.0 0.2 0.7 0.7 0.4 0.0 8 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 8 C dxz 0.1 0.0 0.0 0.2 0.0 0.1 8 C dyz 0.0 0.2 0.2 0.1 0.3 0.0 8 C dx2y2 0.0 0.4 0.6 0.0 0.0 0.0 8 C dxy 0.2 0.3 0.1 0.0 0.0 0.0 9 C s 2.5 0.8 0.0 0.4 4.6 0.8 9 C pz 0.7 0.4 0.1 0.0 0.2 0.3 9 C px 0.6 0.8 0.5 0.1 1.1 0.6 9 C py 0.3 1.5 0.6 0.0 1.0 0.0 9 C dz2 0.9 0.4 0.0 0.1 0.2 0.2 9 C dxz 0.0 0.0 0.2 0.0 0.0 0.1 9 C dyz 0.1 0.0 0.2 0.0 0.0 0.0 9 C dx2y2 0.0 0.7 0.3 0.1 0.6 0.2 9 C dxy 0.0 0.1 0.0 0.1 0.1 0.1 10 C s 2.3 0.8 3.5 0.4 0.9 0.4 10 C pz 0.4 0.3 0.4 0.1 0.3 0.1 10 C px 0.9 0.3 1.2 0.8 0.3 1.5 10 C py 0.1 1.2 0.8 0.7 1.5 0.9 10 C dz2 1.0 0.2 0.0 0.0 0.3 0.0 10 C dyz 0.1 0.0 0.2 0.0 0.0 0.0 10 C dx2y2 0.0 0.2 0.0 0.3 0.1 0.0 10 C dxy 0.0 0.1 0.0 0.3 0.1 0.3 11 C s 1.1 0.0 0.2 0.7 0.5 13.5 11 C pz 0.1 1.8 2.6 0.2 0.1 2.0 11 C px 3.1 1.4 1.3 0.4 1.8 0.6 11 C py 0.1 0.0 0.6 0.9 0.0 6.1 11 C dz2 0.0 0.0 0.0 0.0 0.1 0.3 11 C dxz 0.0 0.1 0.2 0.0 0.0 0.1 11 C dyz 0.0 0.0 0.0 0.1 0.0 0.3 11 C dx2y2 0.3 0.2 0.2 0.0 0.3 0.1 11 C dxy 0.6 0.0 0.0 0.0 0.1 0.0 12 C s 1.2 0.0 0.8 0.1 1.0 9.4 12 C pz 0.8 0.0 4.3 0.0 1.1 1.6 12 C px 0.4 0.1 1.7 1.6 0.1 1.8 12 C py 0.9 2.6 0.3 0.0 0.4 0.0 12 C dz2 0.1 0.0 0.3 0.0 0.1 0.2 12 C dxz 0.0 0.0 0.0 0.1 0.0 0.0 12 C dxy 0.0 0.4 0.3 0.0 0.0 0.0 13 C s 3.6 3.8 1.5 1.2 1.3 0.9 13 C pz 2.1 0.5 2.6 0.3 1.1 1.6 13 C px 0.6 0.4 1.6 0.7 1.0 1.3 13 C py 0.1 1.0 3.2 0.4 0.4 0.5 13 C dz2 0.0 0.0 0.4 0.1 0.0 0.2 13 C dxz 0.1 0.0 0.3 0.0 0.1 0.1 13 C dx2y2 0.1 0.1 0.1 0.0 0.5 0.0 13 C dxy 0.4 0.0 0.1 0.0 0.2 0.0 14 F s 0.2 0.1 0.3 0.1 0.2 0.1 14 F pz 0.1 0.1 0.3 0.0 0.0 1.9 14 F px 0.1 0.3 0.4 0.0 0.3 0.1 14 F py 0.0 0.0 0.1 0.1 0.0 0.2 14 F dz2 0.0 0.0 0.0 0.0 0.0 0.6 15 F s 0.1 0.1 0.2 0.1 0.0 0.1 15 F pz 0.0 0.0 0.1 0.1 0.0 0.9 15 F px 0.7 0.0 0.0 0.0 0.1 0.0 15 F py 0.0 0.2 0.2 0.0 0.0 1.0 15 F dyz 0.0 0.0 0.0 0.0 0.0 0.4 15 F dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 16 F s 0.0 0.1 0.0 0.0 0.0 0.2 16 F pz 0.2 0.2 0.4 0.0 0.2 0.1 16 F px 0.1 0.0 0.5 0.0 0.0 0.1 16 F py 0.0 0.8 0.0 0.2 0.1 0.6 16 F dyz 0.0 0.1 0.1 0.0 0.0 0.0 17 F s 0.4 0.0 0.3 0.0 0.1 0.0 17 F pz 0.8 0.3 1.5 0.0 0.3 0.2 17 F px 0.3 0.0 0.0 0.0 0.4 0.1 17 F py 0.2 0.1 0.1 0.0 0.2 0.3 17 F dz2 0.0 0.1 0.2 0.0 0.0 0.0 17 F dxz 0.1 0.0 0.0 0.0 0.1 0.0 18 C s 0.0 0.4 0.1 0.4 0.1 0.3 18 C pz 0.1 0.0 0.4 0.7 0.1 0.0 18 C px 0.3 0.0 0.6 0.7 0.2 1.5 18 C py 0.8 4.1 0.2 2.8 0.6 0.4 18 C dz2 0.1 0.4 0.0 0.6 0.1 0.1 18 C dx2y2 0.1 0.4 0.3 0.0 0.0 0.0 18 C dxy 0.0 0.3 0.0 0.0 0.0 0.0 19 H s 0.5 1.3 0.9 0.7 0.1 0.3 19 H py 0.0 0.2 0.0 0.0 0.0 0.0 20 H s 0.0 1.2 0.2 0.1 0.2 0.3 20 H pz 0.0 0.0 0.1 0.2 0.0 0.1 20 H py 0.0 0.1 0.0 0.2 0.0 0.0 21 C s 0.1 0.2 0.0 0.0 0.6 0.0 21 C pz 0.0 0.0 0.2 0.0 0.0 0.0 21 C px 0.2 0.3 0.7 2.5 5.6 0.0 21 C py 0.5 0.5 0.4 2.5 0.8 0.2 21 C dz2 0.1 0.0 0.0 0.6 0.9 0.0 21 C dx2y2 0.1 0.2 0.1 0.2 0.3 0.0 21 C dxy 0.0 0.1 0.0 1.4 0.2 0.0 22 H s 0.0 0.9 0.4 5.7 1.9 0.0 23 H s 0.1 0.0 0.1 0.7 0.8 0.1 23 H pz 0.1 0.1 0.0 0.0 0.0 0.0 23 H px 0.1 0.0 0.1 0.0 0.2 0.0 23 H py 0.0 0.0 0.0 0.2 0.0 0.0 24 H s 0.1 0.0 0.1 0.9 1.1 0.0 24 H pz 0.1 0.0 0.0 0.0 0.0 0.0 24 H px 0.1 0.0 0.2 0.1 0.3 0.0 24 H py 0.0 0.0 0.0 0.2 0.0 0.0 25 C s 0.0 0.0 0.1 0.1 0.1 0.0 25 C pz 0.1 0.3 0.2 0.1 0.6 1.0 25 C px 0.5 1.0 0.0 1.7 0.4 3.0 25 C py 0.8 0.2 0.0 0.4 2.0 0.1 25 C dxz 0.1 0.0 0.1 0.2 0.0 0.2 25 C dyz 0.1 0.2 0.1 0.1 0.3 0.0 25 C dx2y2 0.1 0.0 0.0 0.0 0.2 0.1 25 C dxy 0.0 0.3 0.0 0.3 0.0 0.9 26 H s 0.5 1.0 0.0 0.4 0.4 2.0 26 H py 0.2 0.0 0.0 0.0 0.5 0.0 27 H s 0.3 0.3 0.1 0.0 2.0 0.3 27 H pz 0.0 0.0 0.2 0.2 0.0 0.0 27 H px 0.1 0.2 0.0 0.1 0.0 0.6 28 H s 0.5 0.2 0.2 1.2 0.4 1.3 28 H pz 0.1 0.0 0.0 0.2 0.0 0.0 28 H px 0.1 0.0 0.0 0.0 0.1 0.0 28 H py 0.0 0.1 0.0 0.0 0.0 0.1 29 C s 0.1 0.1 0.2 0.0 0.3 0.6 29 C pz 0.1 0.6 0.3 0.0 4.2 0.4 29 C px 4.8 0.5 2.4 1.7 1.3 0.1 29 C py 2.2 0.2 0.1 0.1 0.4 0.8 29 C dxz 0.3 0.2 0.0 0.0 0.2 0.1 29 C dyz 0.0 0.0 0.0 0.0 0.1 0.2 29 C dx2y2 0.2 0.0 0.0 0.0 0.2 0.1 29 C dxy 0.4 0.0 0.4 0.4 0.3 0.1 30 H s 0.5 0.0 0.2 0.0 0.2 0.8 30 H pz 0.1 0.0 0.3 0.0 0.0 0.0 30 H px 0.1 0.0 0.2 0.4 0.1 0.0 31 H s 3.2 0.5 0.6 0.2 2.3 0.2 31 H px 0.1 0.0 0.2 0.0 0.0 0.0 31 H py 0.1 0.0 0.1 0.1 0.1 0.4 32 H s 1.1 0.3 0.5 0.7 0.3 0.4 32 H pz 0.0 0.2 0.0 0.0 0.1 0.0 32 H px 0.2 0.0 0.0 0.0 0.1 0.0 32 H py 0.1 0.0 0.0 0.0 0.1 0.0 33 H s 0.4 0.6 0.1 1.4 0.0 0.1 34 F s 0.2 0.0 0.7 0.1 0.0 0.1 34 F pz 0.0 0.0 0.1 0.1 0.0 0.1 34 F px 0.4 0.0 0.5 0.1 0.0 0.4 34 F py 0.2 0.2 0.2 0.0 0.0 0.0 34 F dxz 0.0 0.0 0.0 0.0 0.0 0.1 34 F dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 35 F s 0.0 0.0 0.2 0.0 0.0 0.1 35 F pz 0.0 0.0 0.7 0.0 0.3 1.1 35 F px 0.1 0.0 0.0 0.2 0.1 0.0 35 F py 0.0 0.2 0.0 0.0 0.2 0.1 35 F dz2 0.0 0.0 0.1 0.0 0.1 0.4 36 C s 1.4 4.7 0.6 2.2 1.1 0.6 36 C pz 0.2 0.0 0.2 0.9 0.2 2.5 36 C px 0.2 0.9 0.6 0.2 0.3 0.1 36 C py 1.9 1.4 0.4 0.5 0.3 0.3 36 C dz2 0.0 0.0 0.0 0.8 0.4 0.1 36 C dx2y2 0.0 0.7 0.3 0.0 0.0 0.0 36 C dxy 0.1 0.1 0.1 0.2 0.1 0.1 37 S s 1.3 2.2 2.3 7.5 2.9 5.9 37 S px 0.3 0.2 0.1 0.1 0.1 0.5 37 S py 0.2 0.2 0.3 0.5 0.1 1.6 37 S dz2 0.1 0.5 0.6 1.8 1.8 0.2 37 S dxz 0.0 0.2 0.5 0.0 0.0 0.5 37 S dx2y2 0.0 0.0 0.3 0.0 0.0 0.1 37 S dxy 1.3 1.8 3.2 0.3 0.1 0.0 38 H s 0.0 0.5 1.2 1.9 0.7 0.5 38 H py 0.2 0.6 0.2 0.1 0.2 0.0 150 151 152 153 154 155 0.59398 0.59772 0.59906 0.60782 0.61135 0.61891 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.2 0.0 0.1 2.2 1.3 0 C pz 0.0 3.4 0.1 1.2 2.6 0.1 0 C px 0.4 0.1 0.6 0.1 0.1 0.3 0 C py 0.8 0.8 0.6 0.0 0.1 0.0 0 C dz2 0.1 0.1 0.1 0.0 0.7 0.2 0 C dyz 0.0 0.1 0.1 1.0 0.1 0.2 0 C dx2y2 0.0 0.1 0.6 0.1 0.1 0.0 0 C dxy 0.7 0.5 0.7 0.0 0.1 0.0 1 C s 0.2 0.9 0.8 0.0 0.3 1.1 1 C pz 0.5 4.9 0.1 5.0 5.1 0.0 1 C px 1.1 0.7 0.0 0.2 0.3 0.3 1 C py 1.5 2.3 1.0 0.1 0.2 0.6 1 C dz2 0.0 0.1 0.3 0.0 0.0 0.1 1 C dxz 0.0 0.1 0.0 0.3 0.0 0.0 1 C dyz 0.1 0.0 0.0 0.1 0.1 0.0 1 C dx2y2 0.1 0.0 0.2 0.0 0.0 0.3 1 C dxy 0.5 0.7 0.6 0.0 0.0 0.0 2 C s 0.1 0.4 1.9 0.2 0.1 1.3 2 C pz 0.9 1.4 0.5 0.6 0.2 0.8 2 C px 0.5 0.9 1.6 0.1 0.1 0.2 2 C py 0.7 1.3 0.3 0.3 0.3 0.6 2 C dz2 0.0 0.1 0.0 0.0 0.0 0.3 2 C dx2y2 0.3 0.4 0.0 0.0 0.1 0.1 2 C dxy 0.0 0.1 0.1 0.1 0.0 0.0 3 C s 0.3 0.7 0.0 0.1 0.1 0.1 3 C pz 0.8 0.6 1.3 0.2 0.9 2.0 3 C px 0.8 0.5 0.1 0.2 0.3 0.1 3 C py 0.6 0.9 0.3 0.1 0.6 0.2 3 C dz2 0.8 0.1 0.1 0.0 0.4 0.1 3 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.1 3 C dxy 0.1 0.4 0.0 0.1 0.1 0.1 4 S s 0.0 0.4 0.1 0.0 1.2 4.3 4 S pz 0.1 0.6 0.2 0.1 0.2 0.2 4 S px 0.2 0.2 0.1 0.0 0.0 0.3 4 S py 0.4 0.1 0.3 0.0 0.0 1.2 4 S dz2 1.8 0.2 0.1 0.0 0.2 0.6 4 S dxz 0.2 0.1 1.2 1.2 0.7 0.3 4 S dyz 0.8 0.0 0.0 0.4 0.7 0.0 4 S dx2y2 0.0 0.2 1.9 0.2 0.0 0.0 5 H s 0.5 0.7 0.3 0.1 0.1 0.1 5 H pz 0.0 0.0 0.0 0.1 0.1 0.0 5 H px 0.4 0.1 0.3 0.0 0.1 0.1 5 H py 0.0 0.0 0.0 0.0 0.0 0.1 6 C s 0.4 0.2 0.3 0.6 0.4 0.5 6 C pz 0.1 1.2 0.2 0.2 0.1 0.2 6 C px 0.4 0.1 1.5 0.2 0.3 0.8 6 C py 0.0 0.3 0.4 0.5 0.1 0.7 6 C dz2 0.1 0.1 0.4 0.1 0.1 0.0 6 C dyz 0.0 0.0 0.2 0.0 0.1 0.0 6 C dx2y2 0.2 0.1 0.3 0.1 0.0 0.0 6 C dxy 0.8 0.2 0.3 0.0 0.0 0.3 7 C s 0.4 1.0 1.8 0.9 1.1 4.4 7 C pz 0.5 1.1 0.1 0.2 0.6 4.3 7 C px 0.3 0.1 0.7 0.0 0.0 0.1 7 C py 0.3 0.3 0.1 0.1 0.3 1.1 7 C dz2 0.1 0.3 0.8 0.6 0.0 0.6 7 C dxz 0.0 0.0 0.0 0.3 0.5 0.0 7 C dyz 0.0 0.2 0.1 0.0 0.4 0.0 7 C dx2y2 0.3 0.0 0.3 0.0 0.1 0.2 7 C dxy 0.1 0.2 0.1 0.2 0.1 0.1 8 C s 0.1 0.4 0.2 0.1 0.0 0.2 8 C pz 0.1 0.6 0.9 0.6 2.3 0.3 8 C px 0.9 0.2 0.3 0.0 0.0 0.1 8 C py 0.7 0.5 0.1 0.1 0.6 0.6 8 C dz2 0.4 0.1 0.6 0.0 0.4 0.0 8 C dxz 0.0 0.1 0.1 0.0 0.0 0.0 8 C dyz 0.1 0.1 0.0 0.0 0.0 0.0 8 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.1 8 C dxy 0.1 0.0 0.2 0.0 0.0 0.1 9 C s 1.8 0.2 1.7 0.1 0.2 0.2 9 C pz 1.4 0.1 0.1 0.9 0.3 0.1 9 C px 0.1 0.5 1.0 0.1 0.0 0.2 9 C py 1.2 0.9 1.0 0.1 0.4 0.4 9 C dz2 0.5 0.0 0.4 0.0 0.1 0.1 9 C dx2y2 0.6 0.1 0.3 0.1 0.0 0.1 9 C dxy 0.0 0.3 0.1 0.0 0.1 0.5 10 C s 0.0 1.4 0.4 1.6 0.7 3.8 10 C pz 0.7 0.3 0.0 0.2 0.0 0.0 10 C px 0.5 0.8 0.2 0.4 0.1 1.0 10 C py 4.0 1.4 1.5 0.1 0.1 0.0 10 C dz2 0.0 0.1 0.0 0.0 0.2 0.3 10 C dx2y2 0.7 0.1 0.1 0.1 0.1 0.0 10 C dxy 0.0 0.1 0.0 0.1 0.1 0.4 11 C s 0.3 4.1 0.1 0.1 0.5 0.7 11 C pz 1.0 0.3 0.2 0.0 0.0 0.2 11 C px 0.0 0.4 0.0 0.1 0.2 0.5 11 C py 0.3 2.0 1.0 0.1 0.3 1.7 11 C dx2y2 0.0 0.2 0.0 0.1 0.1 0.2 11 C dxy 0.1 0.0 0.1 0.0 0.0 0.0 12 C s 4.6 2.9 2.1 0.9 1.4 0.2 12 C pz 1.1 0.8 0.1 0.1 0.1 0.1 12 C px 1.3 2.6 1.7 0.6 0.6 0.1 12 C py 1.1 0.0 0.8 0.6 0.1 0.3 12 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 12 C dyz 0.1 0.1 0.0 0.0 0.0 0.0 12 C dxy 0.1 0.1 0.0 0.2 0.0 0.1 13 C s 2.0 1.1 9.0 0.3 0.2 1.3 13 C pz 0.0 0.1 0.0 0.0 0.2 0.1 13 C px 2.0 1.1 0.6 1.1 0.1 0.9 13 C py 0.4 0.0 2.6 0.3 0.1 0.9 13 C dz2 0.0 0.1 0.1 0.1 0.0 0.2 13 C dx2y2 0.3 0.1 0.3 0.0 0.0 0.1 13 C dxy 0.0 0.0 0.0 0.1 0.0 0.2 14 F s 0.1 0.1 0.0 0.0 0.0 0.1 14 F pz 0.2 0.2 0.0 0.0 0.0 0.0 14 F px 0.2 0.0 0.1 0.0 0.0 0.0 14 F py 0.2 0.3 0.2 0.0 0.0 0.2 14 F dz2 0.0 0.1 0.0 0.0 0.0 0.0 15 F s 0.0 0.3 0.0 0.0 0.1 0.0 15 F pz 0.1 0.0 0.0 0.0 0.0 0.0 15 F py 0.1 0.2 0.2 0.0 0.0 0.4 16 F s 0.5 0.0 0.5 0.0 0.0 0.0 16 F pz 0.0 0.0 0.2 0.0 0.0 0.2 16 F px 0.1 0.0 0.1 0.4 0.0 0.2 16 F py 0.0 0.0 0.2 0.0 0.0 0.1 16 F dyz 0.0 0.0 0.2 0.0 0.0 0.1 17 F s 0.2 0.1 0.4 0.0 0.0 0.1 17 F pz 0.0 0.1 0.3 0.0 0.0 0.1 17 F px 0.0 0.6 0.0 0.2 0.1 0.3 17 F py 0.0 0.0 0.1 0.1 0.0 0.1 17 F dz2 0.0 0.0 0.1 0.0 0.0 0.0 17 F dyz 0.0 0.0 0.1 0.0 0.0 0.0 18 C s 0.0 0.6 1.0 0.7 0.0 0.1 18 C pz 0.4 0.1 0.3 7.9 14.2 2.3 18 C px 2.6 0.8 0.5 0.8 0.0 0.3 18 C py 2.2 1.8 5.6 2.1 0.2 0.6 18 C dz2 1.0 0.0 0.7 0.0 0.0 0.1 18 C dxz 0.0 0.0 0.0 0.5 0.9 0.3 18 C dyz 0.1 0.0 0.1 1.4 2.4 0.4 18 C dx2y2 0.8 0.0 0.3 0.0 0.3 0.1 19 H s 3.3 0.1 1.2 0.0 0.2 0.4 19 H pz 0.1 0.0 0.0 1.1 1.8 0.5 20 H s 2.2 0.0 1.8 3.6 6.2 0.3 20 H pz 0.1 0.0 0.1 0.1 0.1 0.1 20 H px 0.1 0.0 0.1 0.2 0.2 0.0 20 H py 0.0 0.0 0.1 0.0 0.2 0.0 21 C s 0.9 0.9 1.1 0.0 0.2 0.3 21 C pz 0.0 3.0 2.2 19.1 5.0 3.2 21 C px 2.5 1.0 1.0 0.0 0.7 0.8 21 C py 0.8 1.9 3.0 0.3 0.8 1.1 21 C dz2 0.2 0.0 0.0 0.0 0.1 0.3 21 C dxz 0.0 0.7 0.6 4.8 1.2 0.8 21 C dx2y2 0.1 0.0 0.0 0.0 0.1 0.0 21 C dxy 0.1 0.0 0.1 0.0 0.1 0.2 22 H s 0.6 0.0 0.4 0.1 0.3 0.9 22 H pz 0.0 0.5 0.3 2.5 0.7 0.4 22 H px 0.1 0.0 0.1 0.0 0.0 0.0 23 H s 0.5 0.4 1.6 7.2 2.8 2.5 23 H pz 0.0 0.1 0.0 0.2 0.1 0.0 23 H px 0.0 0.1 0.1 0.4 0.1 0.0 24 H s 0.5 2.0 0.5 7.4 1.0 0.3 24 H pz 0.1 0.0 0.1 0.2 0.0 0.3 24 H px 0.0 0.1 0.0 0.4 0.2 0.4 25 C s 0.4 0.1 1.0 0.2 0.8 0.1 25 C pz 1.1 0.8 1.3 0.7 2.1 0.5 25 C px 0.8 0.0 0.1 0.2 0.1 0.1 25 C py 0.4 2.3 0.4 0.1 0.7 1.3 25 C dz2 0.1 0.2 0.0 0.1 0.4 0.7 25 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 25 C dyz 0.3 0.2 0.0 0.0 0.0 0.1 25 C dx2y2 0.0 0.5 0.0 0.0 0.0 0.1 25 C dxy 0.7 0.1 0.0 0.0 0.0 0.3 26 H s 1.0 1.5 0.3 0.2 0.6 1.9 26 H pz 0.1 0.0 0.1 0.1 0.0 0.0 26 H px 0.1 0.6 0.0 0.0 0.0 0.2 26 H py 0.0 0.1 0.0 0.0 0.0 0.0 27 H s 1.2 0.6 0.2 0.1 0.3 0.4 27 H pz 0.0 0.1 0.0 0.0 0.1 0.1 27 H px 0.3 0.0 0.0 0.0 0.0 0.0 27 H py 0.0 0.0 0.0 0.1 0.3 0.3 28 H s 0.9 0.5 0.1 0.1 0.2 0.1 28 H px 0.0 0.1 0.0 0.0 0.2 0.2 28 H py 0.2 0.2 0.0 0.0 0.0 0.2 29 C s 0.7 0.2 0.2 0.1 0.2 0.5 29 C pz 2.1 0.1 1.5 0.1 2.1 1.6 29 C px 0.0 0.1 1.3 0.3 0.1 0.2 29 C py 1.0 3.3 0.2 0.7 0.1 1.7 29 C dz2 0.0 0.2 0.6 0.1 0.6 0.6 29 C dyz 0.0 0.4 0.0 0.0 0.0 0.0 29 C dx2y2 0.1 0.7 0.1 0.0 0.0 0.4 29 C dxy 0.1 0.0 0.3 0.0 0.0 0.0 30 H s 0.1 1.9 0.5 0.1 0.3 0.4 30 H pz 0.0 0.1 0.2 0.0 0.2 0.0 30 H px 0.1 0.2 0.3 0.0 0.0 0.0 30 H py 0.0 0.0 0.2 0.1 0.2 0.3 31 H s 0.1 0.9 0.6 0.0 0.9 1.0 31 H pz 0.0 0.1 0.1 0.0 0.0 0.0 31 H px 0.1 0.1 0.0 0.0 0.2 0.4 31 H py 0.2 0.3 0.2 0.0 0.1 0.1 32 H s 0.4 0.9 0.3 0.6 0.2 0.9 32 H pz 0.1 0.1 0.0 0.1 0.2 0.0 32 H px 0.1 0.1 0.2 0.0 0.1 0.7 32 H py 0.0 0.5 0.1 0.0 0.0 0.0 33 H s 0.4 0.2 0.3 2.4 4.5 2.2 33 H pz 0.2 0.0 0.2 0.1 0.2 0.0 33 H px 0.2 0.0 0.1 0.0 0.1 0.0 33 H py 0.2 0.0 0.1 0.1 0.1 0.2 34 F s 0.1 0.1 0.0 0.0 0.0 0.0 34 F pz 0.1 0.2 0.1 0.0 0.0 0.0 34 F px 0.3 0.3 0.3 0.1 0.1 0.0 34 F py 0.1 0.1 0.1 0.2 0.0 0.1 34 F dxz 0.1 0.1 0.1 0.0 0.0 0.0 35 F pz 0.7 0.4 0.1 0.1 0.1 0.0 35 F py 0.2 0.3 0.4 0.0 0.0 0.1 35 F dz2 0.3 0.1 0.1 0.0 0.0 0.0 36 C s 0.7 0.2 0.1 0.1 0.7 1.7 36 C pz 1.0 2.7 0.1 1.1 1.3 4.9 36 C px 0.2 0.3 0.7 0.1 0.0 0.4 36 C py 1.2 0.3 1.8 0.0 1.4 1.9 36 C dz2 0.1 0.0 0.0 0.0 0.3 0.5 36 C dxz 0.0 0.1 0.1 0.3 0.1 0.0 36 C dyz 0.0 0.2 0.0 0.0 0.0 0.2 36 C dx2y2 0.0 0.0 0.4 0.1 0.1 0.3 36 C dxy 0.1 0.1 0.0 0.0 0.2 0.2 37 S s 4.1 0.8 0.9 0.0 1.2 1.5 37 S pz 0.0 0.3 0.0 0.0 0.0 0.1 37 S px 0.5 0.4 0.0 0.4 0.0 0.8 37 S py 3.2 0.1 0.7 0.1 0.1 0.8 37 S dz2 0.3 0.2 0.7 0.2 1.0 0.3 37 S dxz 0.0 0.1 0.1 0.8 1.0 0.1 37 S dyz 0.1 0.0 0.6 0.0 1.0 0.0 37 S dx2y2 0.0 0.1 0.0 0.0 0.1 0.2 37 S dxy 0.1 0.3 0.6 0.5 0.0 0.1 38 H s 0.0 0.1 1.1 0.1 0.3 0.2 38 H pz 0.0 0.1 0.1 0.2 0.0 0.0 38 H py 0.2 0.0 0.1 0.0 0.3 0.3 156 157 158 159 160 161 0.62698 0.63970 0.64304 0.66262 0.67184 0.68958 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 2.5 0.9 1.5 0.1 0.1 10.7 0 C pz 0.1 0.1 0.0 0.0 0.2 0.1 0 C px 0.1 1.0 0.3 1.3 0.3 6.5 0 C py 0.1 0.1 0.2 0.3 0.1 0.8 0 C dz2 0.1 0.1 0.8 0.0 0.0 2.6 0 C dx2y2 0.1 0.0 0.1 0.6 0.1 1.0 0 C dxy 0.0 0.0 0.3 0.0 0.1 0.1 1 C s 0.7 2.5 0.6 0.5 0.0 1.9 1 C pz 0.1 0.6 0.0 0.4 0.1 0.7 1 C px 0.5 0.4 1.4 2.2 0.4 0.2 1 C py 1.1 0.3 0.3 0.0 0.1 0.8 1 C dz2 0.4 0.8 0.2 0.0 0.0 1.1 1 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 1 C dx2y2 0.0 0.2 0.0 0.2 0.1 0.1 1 C dxy 0.1 0.1 0.3 0.1 0.2 0.3 2 C s 1.5 1.7 0.1 0.7 0.4 1.0 2 C pz 0.1 0.1 0.6 3.8 0.0 2.0 2 C px 0.2 0.3 0.2 1.3 0.7 0.5 2 C py 1.1 1.5 0.6 0.0 0.1 0.6 2 C dz2 0.8 0.4 0.0 0.4 0.0 0.5 2 C dyz 0.0 0.0 0.1 0.2 0.0 0.0 2 C dx2y2 0.0 0.5 0.2 0.0 0.0 0.2 2 C dxy 0.6 0.2 0.1 0.1 0.2 0.1 3 C s 0.0 0.4 0.2 0.3 0.3 0.3 3 C pz 0.5 0.1 0.4 0.2 0.1 0.2 3 C px 0.0 0.3 0.2 0.5 0.2 0.8 3 C py 0.2 0.5 0.2 1.6 0.7 0.2 3 C dz2 0.1 0.4 0.7 0.1 0.0 0.1 3 C dxz 0.2 0.2 0.3 0.2 0.0 0.0 3 C dyz 0.1 0.6 0.1 0.0 0.1 0.0 3 C dx2y2 0.0 0.4 0.0 0.0 0.0 0.0 3 C dxy 0.2 0.1 0.4 0.3 0.0 0.1 4 S s 0.1 0.0 2.8 3.2 0.0 1.9 4 S pz 0.3 0.1 0.6 0.0 0.4 0.2 4 S px 0.5 0.1 1.7 1.7 0.7 3.6 4 S py 1.9 0.5 0.8 0.4 0.0 2.0 4 S dz2 0.1 1.4 0.1 0.1 0.7 0.8 4 S dxz 1.2 0.6 0.1 0.2 0.0 0.5 4 S dyz 1.6 0.0 0.0 0.1 0.0 0.4 4 S dx2y2 0.0 0.7 0.3 3.2 0.1 2.8 4 S dxy 0.3 0.1 0.3 0.1 0.1 2.1 5 H s 0.2 0.6 0.1 0.1 0.3 3.7 5 H px 0.0 0.2 0.0 0.1 0.0 1.6 5 H py 0.3 0.0 0.0 0.2 0.1 0.0 6 C s 0.5 0.1 0.7 0.7 2.6 0.2 6 C pz 0.4 0.3 1.0 0.0 0.3 0.1 6 C px 2.5 1.0 0.2 0.0 0.4 0.6 6 C py 1.6 0.4 0.1 0.2 0.2 0.1 6 C dz2 0.0 0.1 0.0 0.8 0.5 0.0 6 C dxz 0.0 0.0 0.2 0.0 0.1 0.0 6 C dyz 0.1 0.0 0.0 0.1 0.0 0.0 6 C dx2y2 0.1 0.0 0.1 0.0 0.0 0.0 6 C dxy 0.0 0.4 0.1 0.0 0.0 0.0 7 C s 1.5 2.3 1.0 0.4 1.4 0.1 7 C pz 0.9 0.7 0.2 0.4 0.0 0.4 7 C px 0.3 0.4 0.1 0.6 0.9 0.1 7 C py 0.8 1.9 0.6 0.2 0.4 0.1 7 C dz2 0.4 0.7 0.4 0.0 0.6 0.1 7 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 7 C dx2y2 0.6 0.0 0.1 0.6 0.6 0.0 7 C dxy 0.6 0.0 0.3 0.0 0.0 0.1 8 C s 0.4 0.1 0.5 0.5 0.4 0.1 8 C pz 0.1 0.5 0.6 0.6 0.2 0.7 8 C px 2.8 0.5 0.2 0.3 0.3 0.2 8 C py 0.1 1.5 0.1 1.2 1.4 0.0 8 C dz2 0.1 1.1 0.5 0.0 0.1 0.1 8 C dxz 0.5 0.0 0.1 0.1 0.0 0.0 8 C dyz 0.1 0.3 0.0 0.5 0.0 0.1 8 C dx2y2 0.2 0.1 0.1 0.0 0.0 0.0 8 C dxy 1.0 0.0 0.0 0.1 0.0 0.0 9 C s 0.2 0.4 1.9 0.1 2.1 0.2 9 C pz 0.3 1.5 2.8 0.1 0.3 0.7 9 C px 1.4 0.0 0.1 0.7 1.0 0.1 9 C py 2.4 0.7 0.7 0.0 0.1 0.2 9 C dz2 0.1 0.1 0.0 0.0 1.4 0.2 9 C dxz 0.0 0.0 0.0 0.1 0.1 0.0 9 C dyz 0.0 0.1 0.1 0.0 0.1 0.0 9 C dx2y2 0.3 0.1 0.1 0.0 0.1 0.0 9 C dxy 0.0 0.0 0.1 0.2 0.3 0.1 10 C s 1.3 0.4 0.1 0.2 0.8 1.6 10 C pz 0.2 1.2 4.4 0.3 0.4 0.1 10 C px 1.1 2.5 0.1 0.1 0.2 0.0 10 C py 0.6 0.5 0.7 0.6 0.6 0.2 10 C dz2 0.3 0.1 0.0 0.0 0.6 0.0 10 C dx2y2 0.2 0.6 0.2 0.2 0.1 0.2 10 C dxy 0.0 0.2 0.1 0.3 0.0 0.0 11 C s 1.0 0.0 3.8 2.9 2.2 0.7 11 C pz 0.2 0.0 0.8 2.9 2.8 0.4 11 C px 1.6 3.3 0.6 0.2 13.0 0.7 11 C py 0.5 0.6 4.2 2.5 1.8 0.0 11 C dz2 0.2 0.0 0.1 0.3 0.0 0.0 11 C dyz 0.0 0.0 0.2 0.2 0.0 0.0 11 C dx2y2 0.4 0.0 0.2 0.0 0.1 0.0 11 C dxy 0.0 0.1 0.0 0.0 0.3 0.0 12 C s 0.8 0.5 3.7 4.9 2.1 2.1 12 C pz 0.3 0.2 1.9 1.7 3.0 1.1 12 C px 0.5 1.6 3.5 5.2 0.1 2.5 12 C py 0.1 2.6 0.3 0.2 3.9 0.6 12 C dxz 0.1 0.0 0.2 0.2 0.0 0.0 12 C dyz 0.0 0.1 0.1 0.0 0.0 0.0 12 C dx2y2 0.0 0.0 0.1 0.2 0.0 0.0 12 C dxy 0.0 0.3 0.1 0.0 0.2 0.0 13 C s 0.4 2.0 0.7 0.5 1.5 1.7 13 C pz 0.8 0.4 0.8 0.9 0.5 0.0 13 C px 0.0 2.2 0.0 1.0 3.0 3.1 13 C py 0.6 0.4 0.7 1.2 1.2 1.2 13 C dz2 0.0 0.1 0.0 0.2 0.0 0.0 13 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 13 C dx2y2 0.0 0.1 0.0 0.1 0.1 0.0 13 C dxy 0.0 0.6 0.0 0.0 0.3 0.0 14 F s 0.0 0.0 0.1 0.1 0.1 0.0 14 F pz 0.0 0.0 0.5 0.8 0.7 0.1 14 F px 0.0 0.1 0.1 0.1 1.2 0.0 14 F dz2 0.0 0.0 0.1 0.2 0.2 0.0 14 F dxz 0.0 0.0 0.0 0.0 0.1 0.0 15 F s 0.2 0.1 0.0 0.1 0.3 0.0 15 F pz 0.0 0.0 0.1 0.1 0.1 0.0 15 F px 0.1 0.6 0.3 0.0 0.7 0.1 15 F py 0.0 0.3 0.7 0.1 0.3 0.0 15 F dyz 0.0 0.0 0.1 0.1 0.0 0.0 16 F s 0.0 0.0 0.0 0.1 0.0 0.3 16 F pz 0.0 0.2 0.2 0.1 0.1 0.0 16 F px 0.0 0.5 0.0 0.4 0.6 0.0 16 F py 0.2 0.1 0.2 0.0 0.0 0.2 17 F s 0.2 0.3 0.1 0.0 0.2 0.2 17 F pz 0.1 0.1 0.0 0.4 0.1 0.0 17 F px 0.0 0.3 0.1 0.0 0.4 0.0 17 F py 0.1 0.2 0.1 0.1 0.0 0.1 18 C s 0.3 0.4 0.5 0.7 1.7 0.0 18 C pz 2.5 4.6 0.0 0.3 0.1 0.0 18 C px 1.1 0.5 0.9 1.8 6.6 0.1 18 C py 0.4 0.6 0.9 0.3 0.7 0.0 18 C dz2 0.3 0.2 0.1 0.2 0.4 0.0 18 C dxz 0.3 0.5 0.0 0.0 0.0 0.0 18 C dyz 0.4 0.6 0.0 0.1 0.0 0.0 18 C dx2y2 0.9 0.0 0.2 0.1 0.0 0.0 18 C dxy 0.0 0.1 0.0 0.0 0.3 0.0 19 H s 2.6 0.2 0.8 0.0 1.3 0.1 19 H pz 0.4 0.7 0.0 0.1 0.0 0.0 19 H px 0.0 0.1 0.0 0.0 0.0 0.0 20 H s 0.2 0.7 0.3 0.1 0.1 0.1 20 H pz 0.0 0.2 0.0 0.1 0.1 0.0 20 H px 0.4 0.0 0.0 0.0 0.4 0.0 20 H py 0.0 0.1 0.0 0.2 0.2 0.0 21 C s 0.0 0.0 1.2 0.1 0.0 1.4 21 C pz 0.4 0.0 0.0 0.9 0.0 0.0 21 C px 2.7 0.0 0.8 2.2 0.8 1.3 21 C py 0.8 0.9 4.2 0.0 0.7 3.1 21 C dz2 0.8 0.0 0.3 0.7 0.1 0.1 21 C dxz 0.1 0.0 0.0 0.3 0.0 0.0 21 C dxy 0.3 0.0 0.0 0.0 0.0 0.2 22 H s 2.4 0.2 0.3 0.1 0.1 0.4 22 H pz 0.1 0.0 0.0 0.2 0.0 0.0 22 H py 0.0 0.0 0.0 0.0 0.0 0.4 23 H s 0.1 0.1 0.1 0.0 0.0 0.0 23 H pz 0.1 0.0 0.2 0.5 0.0 0.1 23 H px 0.6 0.0 0.3 0.5 0.1 0.2 23 H py 0.1 0.0 0.0 0.0 0.0 0.2 24 H s 1.0 0.0 0.1 1.8 0.0 0.0 24 H pz 0.1 0.0 0.2 0.2 0.0 0.0 24 H px 0.2 0.0 0.2 0.1 0.1 0.1 24 H py 0.0 0.0 0.0 0.0 0.0 0.2 25 C s 0.1 1.7 0.2 0.2 0.0 0.0 25 C pz 0.1 1.9 2.1 0.4 0.1 0.3 25 C px 2.5 0.8 0.4 0.0 0.0 0.1 25 C py 0.1 0.5 0.1 1.0 0.1 0.3 25 C dxz 0.8 0.0 0.1 0.1 0.0 0.0 25 C dyz 0.1 0.4 0.0 0.6 0.0 0.0 25 C dx2y2 0.2 0.1 0.1 0.1 0.0 0.0 25 C dxy 0.4 0.0 0.2 0.2 0.0 0.0 26 H s 1.0 0.1 0.1 0.6 0.1 0.2 26 H pz 0.1 0.1 0.1 0.3 0.0 0.0 26 H px 0.1 0.4 0.1 0.0 0.0 0.0 27 H s 0.2 0.4 0.1 2.0 0.1 0.0 27 H px 0.1 0.0 0.1 0.0 0.0 0.0 28 H s 2.9 0.0 1.3 0.2 0.0 0.0 28 H pz 0.3 0.0 0.0 0.0 0.0 0.0 28 H py 0.0 0.1 0.0 0.2 0.0 0.0 29 C s 0.5 0.2 0.8 1.2 0.1 0.3 29 C pz 0.4 0.8 2.8 0.8 0.1 0.6 29 C px 0.1 0.3 1.9 1.7 0.5 2.2 29 C py 1.5 0.0 0.5 0.6 1.1 0.3 29 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 29 C dxz 0.0 0.1 0.3 0.2 0.0 0.0 29 C dyz 0.1 0.4 0.2 0.1 0.2 0.1 29 C dx2y2 0.1 0.0 0.2 0.3 0.4 0.0 29 C dxy 0.0 0.0 0.8 0.5 0.2 1.4 30 H s 0.4 1.1 1.4 0.7 1.2 0.2 30 H px 0.0 0.0 0.3 0.1 0.2 0.8 30 H py 0.1 0.0 0.0 0.0 0.0 0.0 31 H s 0.6 0.2 2.0 0.3 0.6 1.7 31 H pz 0.0 0.1 0.2 0.0 0.0 0.2 31 H px 0.0 0.2 0.0 0.2 0.0 0.0 31 H py 0.0 0.0 0.0 0.1 0.0 0.3 32 H s 0.1 0.2 1.2 1.9 0.0 1.8 32 H pz 0.0 0.0 0.0 0.1 0.0 0.0 32 H px 0.1 0.1 0.0 0.0 0.1 0.0 32 H py 0.1 0.0 0.5 0.0 0.3 0.2 33 H s 2.1 2.6 0.0 0.0 0.0 0.0 33 H pz 0.0 0.0 0.0 0.1 0.1 0.0 33 H px 0.1 0.3 0.0 0.1 0.5 0.0 33 H py 0.1 0.0 0.0 0.2 0.2 0.0 34 F s 0.1 0.0 0.1 0.3 0.0 0.0 34 F pz 0.0 0.0 0.1 0.1 0.2 0.0 34 F px 0.1 0.4 0.4 0.6 0.1 0.5 34 F py 0.0 0.6 0.0 0.0 1.4 0.2 34 F dxz 0.0 0.0 0.1 0.1 0.0 0.0 34 F dx2y2 0.0 0.1 0.1 0.1 0.0 0.0 35 F s 0.0 0.1 0.1 0.1 0.1 0.0 35 F pz 0.2 0.0 0.6 0.4 0.5 0.4 35 F px 0.1 0.0 0.0 0.0 0.0 0.1 35 F py 0.1 0.0 0.0 0.0 0.0 0.1 35 F dz2 0.1 0.0 0.2 0.1 0.1 0.1 36 C s 0.8 2.1 0.1 0.6 1.6 0.1 36 C pz 0.1 0.4 0.1 1.4 0.2 0.0 36 C px 0.1 0.1 0.2 0.0 0.3 0.2 36 C py 3.3 3.4 1.8 0.1 0.9 0.1 36 C dz2 0.6 0.8 0.0 0.6 0.7 0.3 36 C dx2y2 0.2 0.3 0.1 0.0 0.5 0.0 36 C dxy 0.0 0.6 0.2 0.1 0.0 0.1 37 S s 1.8 1.8 0.2 0.4 0.2 0.1 37 S pz 0.1 0.2 0.1 0.2 0.2 0.0 37 S px 0.5 1.6 2.3 0.2 1.0 0.1 37 S py 1.0 0.1 0.6 1.5 2.1 0.0 37 S dz2 0.2 0.1 0.1 0.4 0.4 0.3 37 S dxz 0.0 0.3 0.0 0.1 0.0 0.1 37 S dyz 0.4 0.0 0.1 0.4 0.0 0.0 37 S dx2y2 0.8 0.2 0.0 0.1 0.0 0.1 37 S dxy 1.3 0.8 0.0 0.0 0.2 0.0 38 H s 1.4 0.9 0.1 0.1 0.0 0.8 38 H px 0.1 0.0 0.0 0.0 0.0 0.2 38 H py 0.0 1.7 0.2 0.0 0.5 0.0 162 163 164 165 166 167 0.70481 0.70559 0.71504 0.71853 0.72315 0.73725 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 2.1 0.4 3.1 0.5 0.8 0.4 0 C pz 0.0 2.5 0.0 2.1 0.1 0.9 0 C px 0.2 1.4 0.6 1.6 0.0 0.9 0 C py 0.3 0.2 0.3 0.4 0.0 0.2 0 C dz2 0.0 0.1 0.8 0.1 0.0 0.3 0 C dxz 0.0 0.0 0.0 0.1 0.0 0.0 0 C dx2y2 0.1 0.1 0.1 0.8 0.0 0.3 0 C dxy 0.2 0.1 0.0 0.3 0.0 0.2 1 C s 0.0 0.9 0.3 1.9 2.7 0.2 1 C pz 1.8 1.7 0.2 1.7 1.6 8.0 1 C px 0.4 0.1 1.2 0.7 2.1 0.8 1 C py 0.5 0.1 0.4 0.1 0.5 0.1 1 C dz2 0.0 0.2 0.0 0.4 0.0 0.1 1 C dx2y2 0.4 0.1 0.1 0.2 0.1 0.1 1 C dxy 0.2 0.0 0.1 0.2 0.1 0.0 2 C s 1.1 0.2 0.4 0.1 0.0 1.5 2 C pz 1.2 0.2 0.3 0.8 0.5 1.4 2 C px 0.9 0.4 0.3 1.0 0.8 0.1 2 C py 0.4 0.6 0.1 1.1 1.5 0.5 2 C dz2 0.0 0.2 0.1 0.0 0.0 0.0 2 C dyz 0.1 0.1 0.0 0.1 0.0 0.0 2 C dx2y2 0.3 0.1 0.0 0.0 0.7 0.1 2 C dxy 0.1 0.1 0.2 0.1 0.0 0.0 3 C s 0.2 0.6 0.2 0.7 0.1 0.5 3 C pz 0.1 1.0 0.0 0.5 0.0 0.5 3 C px 0.0 0.2 0.0 1.6 0.1 0.1 3 C py 1.2 0.5 0.6 1.7 0.1 0.0 3 C dz2 0.2 0.3 0.0 0.2 0.0 0.0 3 C dyz 0.0 0.5 0.1 0.0 0.0 0.0 3 C dx2y2 0.2 0.1 0.0 0.0 0.3 0.0 3 C dxy 0.1 0.1 0.0 0.5 0.2 0.1 4 S s 0.0 0.1 0.3 1.4 0.2 1.3 4 S pz 0.0 1.8 0.1 0.1 0.1 0.1 4 S px 0.2 0.3 0.2 1.5 0.3 0.1 4 S py 0.0 0.8 3.0 0.3 0.0 1.0 4 S dz2 0.5 1.4 0.4 0.2 0.0 0.7 4 S dxz 0.2 4.7 0.0 0.0 0.8 0.1 4 S dyz 0.8 0.0 0.0 2.3 0.2 0.1 4 S dx2y2 0.0 0.5 0.7 0.0 0.0 0.1 4 S dxy 0.0 0.0 0.0 0.6 0.1 0.0 5 H s 0.6 0.5 0.1 1.9 0.1 0.0 5 H px 0.0 0.0 0.0 0.0 0.0 0.2 5 H py 0.0 0.0 0.0 0.1 0.0 0.1 6 C s 0.3 0.1 0.8 0.6 0.4 1.6 6 C pz 0.6 14.2 1.9 0.2 1.0 0.0 6 C px 0.2 0.2 0.7 0.5 0.4 0.2 6 C py 0.0 0.1 0.4 0.4 0.4 0.1 6 C dz2 0.0 0.1 0.2 0.2 0.2 0.1 6 C dxz 0.0 0.0 0.1 0.2 0.0 0.0 6 C dyz 0.1 0.5 0.4 0.2 0.2 0.0 6 C dx2y2 0.0 0.0 0.3 0.2 0.1 0.0 6 C dxy 0.0 0.0 0.0 0.2 0.2 0.2 7 C s 3.0 0.8 4.6 0.7 2.0 3.7 7 C pz 0.0 0.4 3.9 0.5 3.7 0.2 7 C px 1.4 0.6 3.1 0.7 0.4 4.4 7 C py 0.8 0.3 0.8 0.0 0.3 3.5 7 C dz2 0.4 0.0 0.1 0.0 1.0 0.4 7 C dxz 0.0 0.0 0.2 0.0 0.2 0.0 7 C dx2y2 0.7 0.4 0.6 0.2 0.0 1.7 7 C dxy 0.0 0.1 0.1 0.0 0.1 0.2 8 C s 0.1 0.4 0.0 0.4 0.6 0.6 8 C pz 0.2 1.0 0.4 0.1 0.1 0.5 8 C px 0.1 0.4 1.1 0.6 0.0 0.8 8 C py 0.0 0.6 0.0 2.1 0.2 0.3 8 C dz2 0.0 0.3 0.1 0.0 0.0 0.0 8 C dyz 0.1 0.3 0.2 0.1 0.1 0.1 8 C dx2y2 0.1 0.1 0.2 0.1 0.0 0.0 8 C dxy 0.0 0.1 0.1 0.4 0.2 0.1 9 C s 0.3 0.1 0.0 0.6 0.4 0.1 9 C pz 0.0 2.9 0.8 2.4 0.2 0.6 9 C px 0.6 0.4 2.0 1.4 0.4 0.3 9 C py 1.2 0.0 0.6 0.4 2.8 0.4 9 C dz2 0.3 0.2 0.0 0.4 0.0 0.0 9 C dxy 0.0 0.0 0.4 0.0 0.1 0.0 10 C s 1.4 0.9 0.1 0.4 0.5 0.2 10 C pz 1.9 0.7 1.4 0.5 2.6 3.6 10 C px 0.8 0.5 0.2 0.2 1.5 0.2 10 C py 0.4 0.2 0.5 0.5 1.9 0.1 10 C dz2 1.3 0.0 0.0 0.2 0.0 0.0 10 C dx2y2 0.0 0.0 0.1 0.0 0.3 0.1 10 C dxy 0.0 0.0 0.1 0.0 0.1 0.0 11 C s 0.4 0.5 0.9 0.7 2.5 1.2 11 C pz 2.5 3.1 9.7 1.4 0.0 0.1 11 C px 0.9 0.6 1.4 0.7 7.1 0.6 11 C py 1.7 0.2 1.8 1.7 1.1 0.5 11 C dz2 0.1 0.0 0.0 0.1 0.1 0.0 11 C dyz 0.0 0.1 0.2 0.0 0.1 0.0 11 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 11 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 12 C s 1.2 0.7 0.3 0.2 1.2 0.8 12 C pz 1.8 0.2 0.9 0.3 1.5 0.1 12 C px 2.4 0.3 0.1 0.2 2.9 0.7 12 C py 1.1 0.1 0.7 0.3 0.5 0.1 12 C dxz 0.0 0.0 0.1 0.0 0.3 0.0 13 C s 3.3 0.6 0.8 3.0 0.8 0.1 13 C pz 11.8 0.2 0.4 1.5 1.0 8.6 13 C px 5.1 0.0 0.5 3.7 4.1 1.4 13 C py 6.7 0.5 0.6 4.6 2.7 0.2 13 C dz2 0.1 0.0 0.0 0.0 0.5 0.0 13 C dyz 0.0 0.0 0.1 0.0 0.1 0.0 13 C dxy 0.0 0.0 0.0 0.0 0.3 0.1 14 F s 0.1 0.0 0.1 0.0 0.1 0.1 14 F pz 0.3 0.1 0.6 0.3 0.1 0.1 14 F px 0.2 0.0 0.3 0.1 0.7 0.0 14 F py 0.1 0.0 0.1 0.0 0.2 0.3 15 F s 0.0 0.1 0.1 0.0 0.1 0.0 15 F pz 0.1 0.2 0.9 0.0 0.1 0.1 15 F px 0.2 0.0 0.7 0.0 0.6 0.0 15 F py 0.3 0.2 0.4 0.0 0.3 0.2 15 F dyz 0.0 0.0 0.1 0.0 0.0 0.0 16 F s 0.1 0.0 0.0 0.2 0.0 0.2 16 F pz 0.1 0.0 0.1 0.1 0.6 0.3 16 F px 0.4 0.0 0.0 0.2 1.0 0.0 16 F py 0.2 0.1 0.1 0.7 0.1 0.1 16 F dyz 0.0 0.0 0.0 0.2 0.1 0.0 17 F s 0.2 0.0 0.1 0.3 0.0 0.1 17 F pz 1.9 0.1 0.0 0.0 0.0 0.6 17 F px 0.4 0.0 0.2 0.3 0.3 0.2 17 F py 0.3 0.0 0.1 0.3 0.2 0.0 17 F dz2 0.4 0.0 0.0 0.0 0.0 0.1 17 F dxz 0.2 0.0 0.0 0.0 0.0 0.0 17 F dyz 0.3 0.0 0.1 0.0 0.1 0.0 18 C s 0.0 0.0 0.1 0.0 1.6 0.1 18 C pz 0.0 0.5 0.1 0.0 0.5 0.0 18 C px 0.6 0.3 2.6 0.4 2.3 2.7 18 C py 0.4 0.0 0.5 0.2 1.3 1.7 18 C dz2 0.1 0.0 0.4 0.2 0.2 0.4 18 C dyz 0.0 0.2 0.1 0.0 0.0 0.0 18 C dx2y2 0.2 0.2 0.1 0.5 0.0 0.6 18 C dxy 0.1 0.0 0.2 0.0 0.0 0.4 19 H s 0.0 0.1 0.2 1.4 0.6 0.1 19 H pz 0.0 0.1 0.0 0.0 0.0 0.0 19 H px 0.1 0.0 0.1 0.1 0.0 0.2 19 H py 0.2 0.1 0.3 0.1 0.0 0.6 20 H s 0.0 0.7 0.0 0.4 0.1 0.1 20 H pz 0.1 0.0 0.2 0.0 0.0 0.2 20 H px 0.0 0.0 0.2 0.1 0.1 0.2 20 H py 0.3 0.4 0.3 0.0 0.1 1.1 21 C s 0.1 0.6 1.1 0.1 0.0 0.3 21 C pz 0.2 0.1 0.1 0.4 0.1 0.7 21 C px 0.0 1.2 1.6 2.7 0.2 1.8 21 C py 0.5 0.7 1.6 0.5 0.1 2.2 21 C dz2 0.0 0.4 0.5 0.3 0.1 0.3 21 C dxz 0.1 0.0 0.0 0.0 0.1 0.4 21 C dx2y2 0.1 0.0 0.0 0.5 0.0 0.2 21 C dxy 0.1 0.0 0.1 0.0 0.2 0.0 22 H s 0.1 0.4 0.7 0.0 0.5 0.4 22 H pz 0.0 0.0 0.0 0.0 0.0 0.2 22 H py 0.1 0.0 0.0 0.3 0.1 0.0 23 H s 0.0 0.2 0.6 0.1 0.5 0.7 23 H pz 0.0 0.2 0.2 0.3 0.0 0.1 23 H px 0.0 0.3 0.3 0.5 0.0 0.2 24 H s 0.5 0.1 0.2 0.1 0.0 0.4 24 H pz 0.0 0.1 0.2 0.1 0.0 0.1 24 H px 0.1 0.4 0.5 0.6 0.1 1.0 25 C s 0.3 0.4 0.3 0.1 0.1 3.2 25 C pz 0.0 2.4 0.6 0.4 1.9 0.1 25 C px 1.0 0.2 0.3 1.1 1.0 0.3 25 C py 0.2 1.5 1.0 1.5 2.1 0.1 25 C dz2 0.0 0.2 0.3 0.0 0.0 0.0 25 C dxz 0.0 0.2 0.1 0.0 0.0 0.0 25 C dyz 0.1 0.2 0.0 0.1 0.1 0.0 25 C dx2y2 0.2 0.6 0.2 0.8 0.0 0.0 25 C dxy 0.0 0.0 0.0 0.0 0.4 0.1 26 H s 0.3 0.4 0.4 0.2 1.5 0.1 26 H pz 0.2 0.2 0.2 0.0 0.0 0.1 26 H px 0.3 0.0 0.3 0.7 0.1 0.1 26 H py 0.0 0.7 0.0 0.5 0.1 0.2 27 H s 0.5 3.3 0.1 0.6 0.4 0.0 27 H px 0.0 0.0 0.0 0.2 0.2 0.0 27 H py 0.0 0.2 0.3 0.0 0.0 0.1 28 H s 0.5 0.1 1.3 1.7 0.1 0.1 28 H pz 0.0 0.4 0.0 0.2 0.0 0.0 28 H px 0.0 0.0 0.1 0.1 0.0 0.0 28 H py 0.0 0.4 0.0 0.1 0.2 0.0 29 C s 1.0 1.0 1.2 0.5 0.4 1.8 29 C pz 0.3 4.3 0.3 0.4 0.4 1.0 29 C px 0.3 0.1 0.1 0.1 0.3 0.3 29 C py 0.0 0.1 0.5 0.9 0.2 0.2 29 C dz2 0.1 0.0 0.0 0.0 0.0 0.3 29 C dxz 0.0 0.1 0.0 0.2 0.0 0.0 29 C dyz 0.1 0.0 0.1 0.0 0.0 0.0 29 C dx2y2 0.0 0.1 0.2 0.3 0.1 0.1 29 C dxy 0.3 0.0 0.0 0.0 0.0 0.1 30 H s 0.5 0.5 0.8 0.2 0.1 0.1 30 H pz 0.1 0.0 0.0 0.3 0.0 0.0 30 H px 0.2 0.0 0.0 0.0 0.0 0.0 30 H py 0.1 0.1 0.0 0.1 0.0 0.1 31 H s 0.6 0.4 0.2 0.4 0.0 0.0 31 H pz 0.1 0.4 0.0 0.6 0.0 0.0 31 H px 0.2 0.0 0.0 0.3 0.1 0.1 31 H py 0.1 0.1 0.1 0.1 0.0 0.1 32 H s 0.1 0.6 0.1 1.2 0.2 0.4 32 H px 0.0 0.0 0.0 0.3 0.0 0.0 32 H py 0.0 0.3 0.1 0.1 0.0 0.0 33 H s 0.1 0.3 0.2 0.2 0.1 0.1 33 H pz 0.1 0.0 0.0 0.0 0.1 0.0 33 H px 0.0 0.0 0.2 0.1 0.2 0.2 33 H py 0.3 0.0 1.2 0.0 0.0 1.1 34 F pz 0.1 0.0 0.3 0.0 0.6 0.0 34 F px 0.5 0.1 0.1 0.1 0.1 0.3 34 F py 0.4 0.0 0.1 0.1 0.0 0.0 35 F s 0.2 0.0 0.1 0.0 0.2 0.0 35 F pz 0.2 0.1 0.0 0.1 0.3 0.0 35 F px 0.0 0.1 0.0 0.1 0.1 0.5 35 F dz2 0.1 0.0 0.0 0.0 0.1 0.0 36 C s 0.0 0.1 0.4 0.3 0.1 0.6 36 C pz 0.2 2.6 0.2 0.6 1.0 0.1 36 C px 0.3 0.0 0.4 0.3 0.1 0.3 36 C py 0.6 0.8 1.3 2.0 1.5 0.7 36 C dz2 0.1 0.0 0.0 0.0 0.0 0.3 36 C dyz 0.0 0.3 0.2 0.0 0.1 0.0 36 C dx2y2 0.2 0.4 0.2 0.1 0.0 0.2 36 C dxy 0.2 0.0 0.1 0.0 0.0 0.0 37 S s 1.4 0.5 0.2 3.1 0.3 0.1 37 S pz 0.0 0.2 0.0 0.0 0.0 0.0 37 S px 1.5 0.9 0.6 0.8 1.3 0.3 37 S py 0.8 0.7 0.5 0.4 1.1 0.3 37 S dz2 0.2 0.1 1.3 0.1 0.0 1.4 37 S dxz 0.0 0.8 1.8 0.0 2.3 0.0 37 S dyz 0.4 3.9 1.3 0.8 1.0 0.1 37 S dx2y2 0.3 0.0 0.1 0.0 0.2 0.5 37 S dxy 0.9 0.6 0.5 0.0 0.1 0.3 38 H s 1.5 1.2 0.4 0.5 0.1 2.0 38 H px 0.2 0.2 0.0 0.0 0.0 0.2 38 H py 0.3 0.0 0.2 0.0 0.0 0.0 168 169 170 171 172 173 0.74982 0.76060 0.76227 0.77205 0.77347 0.78363 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.4 1.3 0.0 0.1 0.1 0.3 0 C pz 4.1 6.3 3.2 8.7 1.6 2.6 0 C px 0.7 0.9 2.6 0.1 0.7 0.0 0 C py 0.2 0.3 0.5 0.3 0.1 0.0 0 C dxz 0.0 0.0 0.1 0.1 0.0 0.0 0 C dyz 0.0 0.1 0.1 0.0 0.0 0.0 0 C dx2y2 0.0 0.0 0.3 0.0 0.0 0.0 0 C dxy 0.0 0.2 0.3 0.0 0.0 0.0 1 C s 0.3 0.0 0.0 0.5 0.0 0.4 1 C pz 0.7 0.5 7.5 1.1 8.7 0.2 1 C px 0.2 0.3 0.5 0.1 0.1 0.6 1 C py 0.1 0.3 1.6 0.1 0.1 0.1 1 C dz2 0.4 0.0 0.1 0.0 0.0 0.0 1 C dx2y2 0.1 0.1 0.2 0.0 0.0 0.0 1 C dxy 0.1 0.0 0.0 0.2 0.0 0.0 2 C s 0.9 2.1 0.6 0.3 0.1 0.0 2 C pz 1.2 1.2 0.5 0.1 0.4 2.4 2 C px 0.2 1.3 2.0 0.0 0.3 0.8 2 C py 1.2 0.4 0.1 0.2 0.2 0.2 2 C dz2 0.1 0.0 1.0 0.3 0.0 0.1 2 C dxz 0.1 0.0 0.0 0.1 0.3 0.0 2 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 2 C dxy 0.1 0.0 0.4 0.0 0.1 0.1 3 C s 0.5 0.2 0.3 1.4 0.7 0.1 3 C pz 0.6 0.2 0.0 0.4 0.4 1.5 3 C px 0.1 0.0 1.2 2.4 1.9 1.5 3 C py 1.0 1.0 0.5 3.5 0.0 0.0 3 C dxz 0.0 0.0 0.1 0.0 0.0 0.1 3 C dyz 0.2 0.0 0.0 0.4 0.0 0.0 3 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 4 S s 0.1 0.8 0.0 0.4 0.1 0.1 4 S pz 0.4 0.3 0.4 2.0 0.0 1.8 4 S px 0.1 0.2 0.4 0.3 0.0 0.0 4 S py 0.1 0.2 0.0 0.1 0.5 0.1 4 S dz2 0.4 0.4 0.3 0.0 0.2 0.5 4 S dxz 0.5 0.5 1.0 0.1 0.0 0.8 4 S dyz 0.8 2.7 0.9 4.2 0.1 2.2 4 S dx2y2 0.0 0.0 0.1 0.0 0.2 0.1 4 S dxy 0.0 0.0 0.2 0.5 0.0 0.3 5 H s 1.4 0.1 0.3 0.7 0.1 0.4 5 H pz 0.0 0.0 0.0 0.1 0.1 0.0 5 H px 0.0 0.0 0.0 0.1 0.1 0.1 5 H py 0.1 0.0 0.1 0.1 0.0 0.0 6 C s 2.7 2.4 0.6 0.1 0.2 1.1 6 C pz 2.9 2.3 0.3 3.6 2.0 1.2 6 C px 0.2 0.4 1.5 0.4 1.1 0.3 6 C py 0.0 0.8 0.7 0.0 0.3 0.1 6 C dz2 0.0 0.1 0.1 0.0 0.2 0.0 6 C dxz 0.0 0.1 0.1 0.1 0.0 0.0 6 C dyz 0.0 0.2 0.0 0.3 0.2 0.1 6 C dx2y2 0.0 0.1 0.0 0.0 0.1 0.0 6 C dxy 0.0 0.0 0.1 0.1 0.2 0.1 7 C s 0.0 0.1 0.8 0.9 1.6 2.1 7 C pz 1.5 0.6 0.1 11.3 0.4 5.3 7 C px 0.3 0.8 0.2 0.1 0.4 0.1 7 C py 0.6 0.2 0.4 0.5 0.5 0.0 7 C dz2 0.0 0.0 0.3 0.0 0.4 0.3 7 C dxz 0.1 0.0 0.0 0.0 0.1 0.1 7 C dx2y2 0.1 0.2 0.0 0.3 0.0 0.0 7 C dxy 0.1 0.0 0.2 0.1 0.2 0.0 8 C s 0.5 0.8 0.5 0.4 0.1 1.6 8 C pz 1.8 0.0 0.5 0.3 0.0 1.0 8 C px 0.2 2.1 0.2 0.3 1.7 0.7 8 C py 0.2 0.1 0.0 6.0 0.1 0.7 8 C dz2 0.3 0.0 0.0 0.1 0.0 0.3 8 C dyz 0.7 0.1 0.0 0.0 0.0 0.3 8 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 9 C s 0.3 0.5 1.6 0.2 2.5 0.6 9 C pz 0.5 0.2 0.0 0.0 2.4 1.8 9 C px 0.1 0.8 0.4 0.0 0.0 0.9 9 C py 0.1 0.4 0.0 0.9 0.3 0.4 9 C dz2 0.0 0.3 0.1 0.1 0.0 0.0 9 C dyz 0.2 0.0 0.1 0.0 0.0 0.1 9 C dx2y2 0.0 0.1 0.0 0.2 0.3 0.0 9 C dxy 0.5 1.1 0.4 0.1 0.3 0.2 10 C s 0.2 1.0 1.6 1.3 0.1 0.4 10 C pz 0.8 1.0 0.3 0.2 0.1 0.1 10 C px 0.5 1.1 0.4 0.2 0.3 0.3 10 C py 0.1 0.4 2.3 0.3 0.2 0.1 10 C dz2 0.0 0.1 0.0 0.0 0.2 0.0 10 C dxz 0.0 0.0 0.0 0.0 0.1 0.0 10 C dyz 0.2 0.0 0.0 0.0 0.1 0.0 10 C dx2y2 0.1 0.2 0.4 0.0 0.3 0.0 10 C dxy 0.4 1.2 0.8 0.0 0.0 0.1 11 C s 1.6 0.4 1.3 0.1 0.0 0.3 11 C pz 9.7 0.0 1.9 0.2 3.0 3.7 11 C px 3.0 0.2 0.5 0.0 1.0 0.3 11 C py 3.3 0.5 3.0 0.3 3.0 4.6 11 C dx2y2 0.0 0.1 0.2 0.0 0.0 0.0 11 C dxy 0.0 0.0 0.1 0.1 0.1 0.1 12 C s 2.5 0.1 0.0 0.5 0.1 1.0 12 C pz 2.0 5.5 0.1 0.1 4.6 1.4 12 C px 1.2 12.2 0.1 0.1 9.2 0.3 12 C py 0.2 0.2 1.2 0.2 4.0 0.8 13 C s 1.1 0.9 1.1 0.1 0.5 0.7 13 C pz 2.8 2.7 0.1 0.8 0.1 1.1 13 C px 0.9 0.2 0.1 2.1 0.4 0.4 13 C py 3.3 0.7 7.3 0.0 1.2 2.1 13 C dx2y2 0.0 0.3 0.3 0.1 0.0 0.1 14 F s 0.0 0.0 0.3 0.0 0.0 0.0 14 F pz 0.4 0.0 0.2 0.0 0.3 0.2 14 F px 0.4 0.1 0.0 0.0 0.0 0.1 14 F py 0.1 0.1 0.1 0.1 0.6 0.3 15 F s 0.2 0.2 0.1 0.0 0.1 0.4 15 F pz 0.4 0.0 0.1 0.0 0.1 0.5 15 F px 0.1 0.1 0.1 0.0 0.4 0.0 15 F py 0.9 0.1 0.2 0.0 0.1 0.3 15 F dyz 0.2 0.0 0.0 0.0 0.1 0.0 15 F dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 16 F s 0.1 0.4 0.1 0.0 0.1 0.1 16 F pz 0.3 0.1 0.2 0.1 0.1 0.1 16 F py 0.5 0.0 0.7 0.0 0.3 0.1 16 F dyz 0.2 0.0 0.2 0.0 0.0 0.0 17 F pz 0.1 0.2 0.1 0.0 0.0 0.1 17 F px 0.3 0.3 0.1 0.2 0.1 0.0 17 F py 0.2 0.0 0.5 0.0 1.2 0.0 18 C s 0.3 0.0 0.1 0.1 0.1 0.4 18 C pz 0.2 0.4 0.4 0.4 0.1 0.1 18 C px 1.1 0.3 1.4 0.5 0.3 0.2 18 C py 1.1 0.2 0.8 0.0 0.3 0.2 18 C dz2 0.3 0.0 0.5 0.0 0.1 0.2 18 C dxz 0.0 0.1 0.1 0.1 0.0 0.0 18 C dyz 0.1 0.2 0.1 0.1 0.0 0.1 18 C dx2y2 0.0 0.1 0.0 0.5 0.0 0.0 18 C dxy 0.1 0.0 0.2 0.0 0.0 0.0 19 H s 0.4 0.1 0.9 0.6 0.1 0.2 19 H pz 0.0 0.2 0.2 0.1 0.0 0.1 20 H s 0.2 0.2 0.0 1.5 0.0 0.1 20 H pz 0.1 0.0 0.2 0.0 0.1 0.0 20 H px 0.3 0.0 0.6 0.0 0.1 0.1 20 H py 0.1 0.0 0.2 0.5 0.0 0.0 21 C s 0.1 0.6 1.0 0.0 0.7 0.4 21 C pz 0.1 0.0 0.4 0.6 0.3 0.4 21 C px 0.0 0.4 1.4 0.1 0.1 0.1 21 C py 0.0 1.2 0.4 0.1 0.1 0.0 21 C dz2 0.0 0.0 0.2 0.1 0.0 0.1 21 C dxz 0.0 0.0 0.2 0.0 0.3 0.0 21 C dx2y2 0.0 0.1 0.4 0.0 0.0 0.0 21 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 22 H s 0.0 0.1 0.1 0.4 0.1 0.1 22 H pz 0.0 0.0 0.2 0.0 0.1 0.0 22 H py 0.1 0.0 0.2 0.0 0.0 0.0 23 H s 0.1 0.1 0.7 0.2 0.8 0.2 23 H px 0.1 0.4 0.8 0.2 0.2 0.0 23 H py 0.0 0.0 0.0 0.1 0.0 0.0 24 H s 0.0 0.3 0.2 0.1 0.3 0.3 24 H pz 0.0 0.0 0.0 0.1 0.0 0.3 24 H px 0.0 0.3 0.3 0.0 0.0 0.0 24 H py 0.0 0.0 0.1 0.2 0.0 0.1 25 C s 2.0 2.0 0.4 0.5 0.2 0.5 25 C pz 4.3 0.2 0.9 2.0 0.1 4.4 25 C px 0.1 0.3 0.3 0.7 0.7 1.0 25 C py 0.0 0.2 1.5 0.8 0.1 0.0 25 C dz2 0.0 0.0 0.2 0.0 0.0 0.1 25 C dyz 0.3 0.0 0.2 0.0 0.0 0.0 25 C dx2y2 0.0 0.0 0.4 0.1 0.4 0.1 25 C dxy 0.0 0.7 0.0 1.3 0.3 1.0 26 H s 1.0 2.5 0.2 1.1 0.3 5.2 26 H pz 0.0 0.1 0.0 0.1 0.0 0.2 26 H px 0.0 0.3 0.0 0.0 0.1 0.0 26 H py 0.1 0.3 0.4 0.0 0.2 0.6 27 H s 0.0 0.0 1.5 0.9 0.3 0.5 27 H pz 0.0 0.1 0.0 0.5 0.0 0.0 27 H px 0.0 0.3 0.0 0.7 0.5 0.4 27 H py 0.1 0.1 0.1 0.0 0.0 0.2 28 H s 0.9 0.2 0.1 1.4 1.5 0.1 28 H pz 0.0 0.1 0.1 0.0 0.1 0.0 28 H px 0.1 0.2 0.0 0.0 0.0 0.1 28 H py 0.0 0.3 0.3 1.3 0.0 0.1 29 C s 0.8 0.2 0.6 0.2 0.3 1.2 29 C pz 0.0 0.5 0.0 0.1 0.5 0.3 29 C px 1.5 0.4 0.3 0.0 0.3 0.1 29 C py 0.8 0.0 0.1 0.3 0.7 0.2 29 C dz2 0.1 0.0 0.0 0.1 0.0 0.1 29 C dxz 0.0 0.0 0.2 0.0 0.0 0.1 29 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 29 C dx2y2 0.0 0.1 0.0 0.1 0.0 0.3 29 C dxy 0.1 0.3 0.0 0.0 0.6 0.0 30 H s 0.0 0.2 0.1 0.9 0.1 0.7 30 H pz 0.1 0.2 0.0 0.1 0.0 0.0 30 H px 0.1 0.2 0.1 0.1 0.3 0.1 30 H py 0.0 0.0 0.0 0.2 0.0 0.1 31 H s 0.1 1.0 0.2 0.0 0.3 0.4 31 H pz 0.0 0.3 0.2 0.0 0.2 0.1 31 H px 0.2 0.0 0.1 0.0 0.0 0.1 31 H py 0.2 0.1 0.0 0.0 0.5 0.0 32 H s 0.5 0.4 0.0 0.3 1.3 0.0 32 H pz 0.0 0.1 0.3 0.8 0.4 0.6 32 H px 0.0 0.1 0.0 0.0 0.0 0.1 32 H py 0.2 0.2 0.0 0.3 0.1 0.3 33 H s 0.0 0.3 0.9 0.1 0.3 0.8 33 H px 0.1 0.0 0.1 0.0 0.0 0.0 33 H py 0.6 0.3 0.1 0.0 0.0 0.0 34 F s 0.1 0.0 0.1 0.0 0.0 0.0 34 F pz 0.1 0.2 0.0 0.0 0.1 0.1 34 F px 0.1 1.7 0.1 0.0 1.3 0.3 34 F py 0.0 0.0 0.0 0.0 0.2 0.0 34 F dz2 0.0 0.1 0.0 0.0 0.1 0.0 34 F dxz 0.0 0.1 0.0 0.0 0.1 0.0 34 F dx2y2 0.1 0.3 0.0 0.0 0.2 0.0 35 F s 0.1 0.3 0.0 0.0 0.0 0.0 35 F pz 0.6 0.3 0.0 0.0 0.4 0.0 35 F px 0.1 0.8 0.0 0.1 0.8 0.1 35 F py 0.0 0.0 0.2 0.1 0.5 0.4 35 F dz2 0.1 0.2 0.0 0.0 0.1 0.0 36 C s 1.4 0.3 1.7 1.3 1.1 0.1 36 C pz 0.2 2.2 2.8 2.5 2.5 1.7 36 C px 0.0 0.0 0.0 0.1 0.2 0.3 36 C py 0.2 0.7 0.1 0.9 0.5 1.8 36 C dz2 0.0 0.6 0.2 0.6 0.6 0.3 36 C dxz 0.2 0.0 0.0 0.1 0.0 0.4 36 C dyz 0.2 0.0 0.0 0.0 0.1 0.0 36 C dx2y2 0.0 0.1 0.1 0.0 0.4 0.0 37 S s 2.4 0.1 3.0 0.4 0.8 1.1 37 S pz 1.4 0.1 0.0 0.1 0.2 2.7 37 S px 0.2 0.4 1.7 0.1 0.7 0.3 37 S py 0.1 0.3 0.2 0.3 0.1 0.0 37 S dz2 1.5 0.2 0.0 0.0 0.0 0.3 37 S dxz 0.1 0.0 0.2 2.4 1.4 5.3 37 S dyz 0.0 1.8 0.4 3.7 0.7 1.2 37 S dx2y2 0.0 0.0 0.0 0.0 0.1 0.1 37 S dxy 0.0 0.0 0.1 0.0 0.0 0.0 38 H s 0.1 2.2 1.6 0.6 4.6 0.4 38 H pz 0.1 0.0 0.0 0.1 0.0 0.2 38 H px 0.1 0.3 0.3 0.0 0.7 0.0 174 175 176 177 178 179 0.78707 0.79295 0.80430 0.81713 0.82365 0.82937 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.8 0.6 0.1 0.5 0.1 0.5 0 C pz 5.6 4.6 0.4 0.7 1.9 1.4 0 C px 1.0 0.5 0.6 0.2 0.1 0.9 0 C py 0.7 0.0 0.1 0.0 0.1 0.5 0 C dz2 0.0 0.1 0.0 0.1 0.0 0.2 0 C dyz 0.0 0.1 0.1 0.0 0.0 0.1 0 C dx2y2 0.3 0.1 0.0 0.1 0.0 0.1 0 C dxy 0.3 0.0 0.0 0.0 0.0 0.1 1 C s 0.1 5.4 0.0 0.3 0.2 0.1 1 C pz 3.1 3.0 0.4 0.4 1.2 0.5 1 C px 1.1 0.8 0.0 0.2 0.5 0.2 1 C py 0.1 0.6 0.2 0.1 0.2 1.0 1 C dz2 0.1 0.1 0.0 0.1 0.0 0.0 1 C dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 1 C dxy 0.1 0.3 0.0 0.0 0.0 0.0 2 C s 0.8 0.1 0.2 0.1 0.5 0.1 2 C pz 0.1 2.7 0.6 0.0 0.7 0.1 2 C px 0.2 0.2 0.7 0.2 1.1 1.1 2 C py 1.0 0.3 0.4 0.4 0.2 0.2 2 C dz2 0.1 0.1 0.3 0.0 0.1 0.3 2 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 2 C dx2y2 0.1 0.0 0.2 0.0 0.0 0.0 3 C s 0.2 1.0 0.5 0.6 0.4 0.0 3 C pz 1.3 0.0 1.2 1.4 0.9 6.3 3 C px 0.5 0.9 1.2 0.2 1.2 0.7 3 C py 0.8 1.6 1.1 1.4 0.9 0.6 3 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 3 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 3 C dyz 0.2 0.0 0.1 0.0 0.0 0.0 3 C dx2y2 0.0 0.0 0.1 0.1 0.0 0.2 3 C dxy 0.3 0.0 0.1 0.0 0.0 0.1 4 S s 0.0 4.3 0.8 1.4 0.0 1.4 4 S pz 0.0 0.0 1.0 0.0 0.5 5.4 4 S px 0.2 1.7 1.4 0.7 0.3 0.2 4 S py 0.0 0.3 0.0 0.0 0.1 0.0 4 S dz2 0.2 0.9 0.2 0.2 0.0 2.8 4 S dxz 0.1 1.9 2.2 0.6 0.4 4.2 4 S dyz 1.5 0.4 0.5 2.8 0.0 0.9 4 S dx2y2 0.7 0.1 0.0 0.2 0.0 1.5 4 S dxy 0.0 0.1 0.2 0.4 0.0 0.5 5 H s 0.9 1.9 0.0 0.7 0.1 0.1 5 H px 0.0 0.6 0.0 0.0 0.1 0.0 5 H py 0.4 0.4 0.0 0.2 0.0 0.0 6 C s 0.8 0.2 0.5 0.0 0.4 0.7 6 C pz 0.3 1.0 2.3 0.0 2.6 0.2 6 C px 1.2 0.8 0.1 3.5 0.6 0.4 6 C py 0.8 0.3 0.4 2.0 0.2 1.3 6 C dz2 0.2 0.1 0.2 0.1 0.1 0.3 6 C dyz 0.1 0.3 0.6 0.0 0.4 0.0 6 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 6 C dxy 0.3 0.1 0.0 0.3 0.0 0.0 7 C s 0.9 0.2 0.1 0.9 1.1 0.0 7 C pz 1.7 0.4 2.3 6.4 3.2 0.4 7 C px 1.0 0.0 0.6 1.0 0.1 1.4 7 C py 0.8 0.1 0.9 0.1 0.1 0.1 7 C dz2 0.0 0.1 0.0 0.2 0.1 0.0 7 C dxy 0.5 0.0 0.2 0.0 0.0 0.1 8 C s 0.2 0.4 0.9 1.1 0.2 1.1 8 C pz 0.4 0.5 0.9 0.3 0.3 0.2 8 C px 0.6 0.0 0.0 0.5 0.1 0.1 8 C py 0.8 0.5 0.9 0.3 0.4 0.0 8 C dz2 0.0 0.1 0.0 0.2 0.0 0.0 8 C dx2y2 0.0 0.0 0.0 0.1 0.1 0.2 8 C dxy 0.0 0.0 0.1 0.1 0.0 0.0 9 C s 2.8 1.0 0.0 0.8 0.0 0.1 9 C pz 0.8 0.8 0.2 1.3 0.1 0.5 9 C px 0.1 0.2 0.1 0.2 0.3 0.0 9 C py 0.4 0.3 0.3 1.2 0.2 0.8 9 C dxz 0.0 0.1 0.1 0.0 0.0 0.1 9 C dyz 0.2 0.1 0.1 0.0 0.2 0.0 9 C dx2y2 0.0 0.1 0.0 0.4 0.1 0.0 9 C dxy 0.4 0.0 0.0 0.1 0.0 0.0 10 C s 0.4 0.1 0.6 0.2 0.1 0.4 10 C pz 0.6 0.8 0.4 0.0 7.2 0.1 10 C px 0.3 0.1 1.2 0.1 0.1 0.3 10 C py 0.1 0.2 0.1 0.9 0.3 0.5 10 C dyz 0.2 0.0 0.0 0.0 0.0 0.0 10 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.3 11 C s 0.2 1.4 0.8 0.7 0.8 0.1 11 C pz 2.3 0.1 0.7 0.0 5.5 0.7 11 C px 0.4 0.0 1.2 7.5 0.0 0.6 11 C py 3.4 4.0 0.0 4.1 0.0 0.8 11 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 11 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 12 C s 0.1 0.1 0.5 0.2 1.2 0.9 12 C pz 0.3 0.4 3.3 0.2 1.9 0.4 12 C px 0.5 0.2 1.1 0.1 0.7 0.6 12 C py 7.6 8.2 5.4 14.7 0.1 1.9 12 C dyz 0.4 0.1 0.2 0.0 0.0 0.0 13 C s 1.0 0.5 0.1 2.1 0.2 0.1 13 C pz 3.6 0.4 6.6 0.0 1.1 2.8 13 C px 0.6 3.1 0.1 0.3 0.0 0.5 13 C py 3.2 1.2 1.3 0.2 0.0 0.3 13 C dz2 0.1 0.0 0.1 0.0 0.1 0.0 14 F s 0.0 0.2 0.0 0.2 0.1 0.0 14 F pz 0.3 0.0 0.2 0.0 0.1 0.1 14 F px 0.7 0.0 0.1 0.8 0.0 0.0 14 F py 0.7 0.5 0.5 0.0 0.0 0.0 15 F s 0.2 0.0 0.0 0.0 0.2 0.0 15 F pz 0.5 0.0 0.1 0.2 0.6 0.0 15 F px 0.0 0.3 0.0 0.1 0.0 0.0 15 F py 1.0 0.0 0.1 0.1 0.0 0.1 16 F s 0.0 0.0 0.3 0.0 0.0 0.1 16 F pz 0.3 0.1 0.7 0.0 0.0 0.5 16 F px 0.3 0.0 0.2 0.1 0.0 0.0 16 F py 0.1 0.8 0.1 0.2 0.0 0.1 16 F dyz 0.1 0.1 0.1 0.0 0.0 0.1 17 F s 0.1 0.0 0.1 0.2 0.1 0.1 17 F pz 0.3 0.0 0.2 0.0 0.1 0.0 17 F px 0.3 0.2 0.3 0.1 0.2 0.1 17 F py 0.1 0.6 0.1 0.0 0.1 0.0 18 C s 0.2 0.0 0.1 1.0 4.1 3.1 18 C pz 0.1 0.1 0.6 0.2 1.4 0.4 18 C px 0.2 0.3 0.4 1.3 1.1 0.2 18 C py 1.7 0.0 1.1 0.7 0.2 1.6 18 C dz2 0.1 0.0 0.2 0.2 0.1 0.0 18 C dyz 0.0 0.1 0.1 0.0 0.0 0.3 18 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.4 18 C dxy 0.0 0.0 0.1 0.1 0.0 0.1 19 H s 0.0 0.0 0.3 1.0 0.1 0.2 19 H px 0.0 0.0 0.0 0.1 0.4 0.0 19 H py 0.0 0.0 0.0 0.0 0.0 0.2 20 H s 0.2 0.1 0.6 0.0 1.1 2.9 20 H pz 0.2 0.0 0.3 0.0 0.8 0.1 20 H px 0.0 0.0 0.1 0.1 0.1 0.1 20 H py 0.0 0.0 0.0 0.4 0.4 1.0 21 C s 0.0 1.5 0.1 0.1 0.0 0.1 21 C pz 0.3 0.3 0.3 0.1 0.3 1.8 21 C px 1.4 1.0 0.4 0.3 0.4 0.5 21 C py 1.2 0.3 0.0 0.3 0.0 0.1 21 C dz2 0.0 0.5 0.1 0.4 0.0 0.0 21 C dxz 0.1 0.2 0.1 0.0 0.2 0.0 21 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 21 C dx2y2 0.5 0.0 0.1 0.0 0.0 0.2 21 C dxy 0.2 0.2 0.0 0.2 0.0 0.2 22 H s 0.5 1.5 0.2 0.9 0.1 1.1 22 H pz 0.0 0.2 0.1 0.0 0.2 0.2 22 H px 0.0 0.1 0.1 0.0 0.0 0.0 22 H py 0.4 0.1 0.0 0.0 0.1 0.4 23 H s 0.1 0.1 0.1 0.6 0.3 0.3 23 H pz 0.0 0.1 0.0 0.1 0.0 0.0 23 H px 0.1 0.6 0.3 0.1 0.1 0.1 23 H py 0.1 0.1 0.0 0.0 0.0 0.3 24 H s 1.3 0.8 0.0 0.2 0.2 0.0 24 H pz 0.1 0.0 0.0 0.3 0.0 0.2 24 H px 0.7 0.2 0.1 0.1 0.0 0.0 24 H py 0.1 0.0 0.0 0.1 0.1 0.0 25 C s 0.8 0.1 0.7 0.3 5.6 0.9 25 C pz 0.0 0.0 0.5 0.7 0.3 0.0 25 C px 0.6 0.7 0.3 0.1 0.3 0.5 25 C py 0.8 0.9 0.2 0.9 0.0 0.1 25 C dz2 0.0 0.0 0.1 0.1 0.0 0.0 25 C dx2y2 0.7 0.6 0.1 0.0 0.0 0.2 25 C dxy 0.1 0.0 0.0 0.1 0.0 0.0 26 H s 0.8 0.1 0.1 0.1 0.3 0.6 26 H pz 0.2 0.0 0.0 0.0 0.1 0.1 26 H px 0.4 0.2 0.0 0.0 0.0 0.2 26 H py 0.2 0.6 0.0 0.0 0.2 0.0 27 H s 1.2 0.8 0.5 0.3 0.0 0.1 27 H pz 0.1 0.1 0.0 0.0 0.1 0.0 27 H px 0.0 0.0 0.0 0.2 0.0 0.0 27 H py 0.0 0.1 0.3 0.2 0.1 0.1 28 H s 0.4 0.3 0.0 0.2 0.2 1.6 28 H pz 0.0 0.1 0.0 0.0 0.3 0.2 28 H px 0.0 0.0 0.1 0.0 0.1 0.8 28 H py 0.6 0.2 0.1 0.0 0.0 0.0 29 C s 0.1 2.5 0.0 0.6 0.6 0.4 29 C pz 0.4 0.5 1.3 0.2 0.7 3.1 29 C px 0.0 0.8 0.2 0.0 0.6 1.9 29 C py 0.3 0.0 1.7 0.7 0.2 0.2 29 C dyz 0.1 0.0 0.4 0.1 0.0 0.0 29 C dx2y2 0.3 0.0 1.5 0.4 0.0 0.0 29 C dxy 0.1 1.4 0.1 0.0 0.1 0.8 30 H s 0.7 0.2 3.3 1.5 0.1 0.0 30 H pz 0.0 0.1 0.1 0.1 0.0 0.0 30 H px 0.1 0.8 0.0 0.0 0.1 0.6 30 H py 0.0 0.1 0.2 0.0 0.0 0.0 31 H s 0.4 1.6 0.7 0.0 0.0 3.4 31 H pz 0.0 0.2 0.1 0.0 0.1 0.0 31 H px 0.1 0.0 0.2 0.0 0.0 0.5 31 H py 0.3 0.1 0.6 0.2 0.1 0.4 32 H s 0.3 2.4 0.9 0.1 0.6 0.2 32 H pz 0.0 0.0 0.1 0.0 0.1 0.0 32 H px 0.1 0.0 0.1 0.0 0.2 0.0 32 H py 0.0 0.5 0.7 0.3 0.1 0.2 33 H s 0.4 0.1 0.0 0.1 0.3 0.0 33 H pz 0.1 0.0 0.0 0.0 0.1 0.0 33 H px 0.0 0.0 0.2 0.6 0.0 0.0 33 H py 0.2 0.0 0.3 0.1 0.1 0.1 34 F s 0.0 0.0 0.1 0.0 0.2 0.1 34 F pz 0.0 0.0 0.1 0.0 0.3 0.1 34 F px 0.0 0.1 0.1 0.1 0.0 0.0 34 F dyz 0.1 0.1 0.1 0.2 0.0 0.0 35 F pz 0.1 0.1 0.2 0.0 0.0 0.0 35 F px 0.0 0.0 0.1 0.1 0.1 0.0 35 F py 1.5 0.3 1.2 0.6 0.3 0.6 35 F dxy 0.0 0.1 0.0 0.1 0.1 0.0 36 C s 2.7 0.5 1.8 0.1 5.1 0.1 36 C pz 0.0 0.1 1.9 0.0 0.7 3.3 36 C px 0.5 0.3 0.3 0.1 3.4 0.7 36 C py 0.3 1.3 0.0 1.1 2.3 1.7 36 C dz2 0.1 0.0 0.2 0.0 0.2 0.0 36 C dxz 0.0 0.1 0.1 0.0 0.0 0.2 36 C dx2y2 0.4 0.0 0.0 0.1 0.1 0.3 36 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 37 S s 0.0 0.0 0.7 3.1 0.4 0.0 37 S pz 0.1 0.1 1.0 1.3 3.1 0.1 37 S px 0.5 0.3 0.5 0.1 0.1 1.7 37 S py 0.0 0.2 0.3 2.8 0.0 0.7 37 S dz2 0.2 0.2 0.0 0.2 0.4 0.4 37 S dxz 0.3 0.3 2.2 1.0 1.6 0.0 37 S dyz 0.3 2.3 11.6 0.3 8.7 0.0 37 S dx2y2 0.0 0.0 0.0 0.2 0.0 0.1 37 S dxy 0.1 0.0 0.3 0.0 0.2 0.5 38 H s 0.4 0.1 0.0 0.4 3.0 0.7 38 H pz 0.0 0.0 0.1 0.0 0.0 0.2 38 H px 0.3 0.0 0.1 0.0 1.3 0.1 38 H py 0.1 0.1 0.0 0.1 0.1 0.0 180 181 182 183 184 185 0.83879 0.84039 0.84391 0.84801 0.85277 0.85735 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.0 0.5 0.1 0.1 0.3 0 C pz 1.9 0.6 0.0 0.2 0.4 0.2 0 C px 0.1 0.4 0.2 1.2 0.1 0.2 0 C py 0.0 0.5 0.2 0.3 0.0 0.8 0 C dz2 0.0 0.1 0.0 0.1 0.0 0.0 0 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 0 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 1 C s 1.8 1.0 0.5 1.5 0.3 0.3 1 C pz 4.3 7.7 0.7 4.5 0.2 0.2 1 C px 1.1 1.3 0.3 0.2 0.4 0.0 1 C py 1.5 2.5 0.2 1.8 0.4 2.2 1 C dyz 0.2 0.1 0.0 0.1 0.0 0.0 1 C dx2y2 0.0 0.1 0.1 0.5 0.0 0.0 1 C dxy 0.1 0.4 0.1 0.1 0.1 0.0 2 C s 0.8 0.1 0.0 0.4 0.0 1.5 2 C pz 0.1 3.0 0.3 1.1 0.5 0.1 2 C px 0.0 0.3 0.1 2.3 0.8 0.4 2 C py 0.2 0.1 0.3 0.0 0.4 0.1 2 C dz2 0.0 0.1 0.0 0.0 0.0 0.1 2 C dyz 0.4 0.0 0.1 0.0 0.0 0.0 2 C dxy 0.0 0.1 0.1 0.2 0.0 0.0 3 C s 0.6 0.1 0.3 0.3 0.9 0.1 3 C pz 0.3 0.2 0.2 0.0 0.0 0.7 3 C px 0.0 0.1 0.2 1.3 0.5 0.5 3 C py 0.5 0.4 0.2 0.2 0.7 0.6 3 C dz2 0.0 0.0 0.0 0.1 0.0 0.1 3 C dxy 0.0 0.2 0.0 0.0 0.1 0.0 4 S s 1.1 0.1 0.6 0.2 1.2 0.3 4 S pz 1.3 0.2 0.2 0.7 0.2 1.1 4 S px 1.1 0.0 0.3 1.8 2.4 0.5 4 S py 0.0 0.1 0.1 0.0 0.3 0.4 4 S dz2 0.1 0.0 0.0 0.0 0.1 2.2 4 S dxz 0.3 1.8 0.1 1.6 0.2 0.1 4 S dyz 0.2 0.0 0.2 0.0 0.0 0.4 4 S dx2y2 0.1 0.1 0.3 0.1 0.0 0.2 4 S dxy 0.4 0.0 0.3 0.3 0.5 0.1 5 H s 1.3 1.5 0.6 1.4 0.3 0.0 5 H pz 0.2 0.2 0.1 0.1 0.0 0.1 5 H px 0.4 0.2 0.3 0.4 0.1 0.0 5 H py 0.2 0.4 0.0 0.5 0.0 0.1 6 C s 0.1 0.2 0.3 0.1 0.1 0.4 6 C pz 0.3 0.2 0.6 0.1 0.0 0.2 6 C px 1.0 0.8 2.0 0.4 0.0 1.6 6 C py 0.0 0.0 0.6 0.1 0.1 0.3 6 C dz2 0.1 0.0 0.0 0.0 0.0 0.2 6 C dyz 0.0 0.0 0.0 0.1 0.1 0.1 6 C dx2y2 0.0 0.0 0.0 0.0 0.3 0.0 6 C dxy 0.1 0.0 0.0 0.1 0.2 0.1 7 C s 1.4 0.0 0.0 0.5 1.0 0.1 7 C pz 0.2 0.4 1.9 5.9 1.0 0.0 7 C px 0.0 0.2 0.2 0.6 0.4 0.1 7 C py 0.3 0.4 0.3 0.4 0.4 1.2 7 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 7 C dxy 0.1 0.1 0.0 0.1 0.2 0.2 8 C s 1.2 0.0 2.1 1.6 0.5 1.0 8 C pz 0.2 0.6 0.6 0.2 0.5 0.2 8 C px 1.2 0.4 2.1 0.1 0.0 4.3 8 C py 0.0 0.1 0.1 0.9 2.2 0.0 8 C dz2 0.0 0.1 0.0 0.0 0.1 0.0 8 C dxz 0.0 0.0 0.0 0.0 0.2 0.0 8 C dyz 0.0 0.0 0.1 0.2 0.0 0.0 8 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 8 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 9 C s 0.4 0.1 0.3 1.6 1.2 0.5 9 C pz 1.0 1.3 10.3 0.1 1.3 1.5 9 C px 0.3 0.1 0.0 0.1 2.6 1.1 9 C py 0.3 0.3 0.4 0.0 0.2 0.4 9 C dxz 0.1 0.0 0.0 0.3 0.0 0.0 9 C dyz 0.1 0.0 0.0 0.2 0.0 0.0 9 C dxy 0.1 0.2 0.1 0.0 0.1 0.0 10 C s 0.5 0.5 0.1 1.6 1.3 1.2 10 C pz 1.6 0.1 0.4 0.1 1.7 0.6 10 C px 0.1 0.0 0.2 0.6 0.0 0.5 10 C py 0.2 0.1 0.2 0.3 0.3 0.3 10 C dxz 0.4 0.0 0.0 0.2 0.0 0.0 10 C dyz 0.3 0.1 0.0 0.1 0.0 0.0 10 C dxy 0.1 0.1 0.0 0.0 0.0 0.0 11 C s 0.2 0.1 0.1 0.1 0.1 0.1 11 C pz 0.1 0.1 0.4 0.4 0.2 0.0 11 C px 0.4 0.1 0.1 0.5 2.0 1.1 11 C py 0.0 0.0 0.2 0.4 0.5 0.2 11 C dxz 0.0 0.0 0.1 0.0 0.0 0.0 11 C dyz 0.0 0.0 0.1 0.0 0.1 0.0 12 C s 2.6 1.6 1.2 4.0 0.1 0.0 12 C pz 21.0 0.0 6.3 1.3 1.0 0.1 12 C px 0.3 2.7 0.2 1.4 0.4 0.0 12 C py 0.4 0.4 1.1 1.2 0.3 0.6 13 C s 0.2 0.0 0.0 0.8 0.1 0.0 13 C pz 2.0 3.3 0.9 0.6 0.0 0.0 13 C px 0.4 1.2 0.9 6.7 0.2 0.6 13 C py 1.2 0.2 0.1 3.5 0.1 0.3 13 C dxz 0.4 0.0 0.0 0.0 0.0 0.0 14 F s 0.1 0.0 0.0 0.2 0.1 0.0 14 F pz 0.2 0.0 0.2 0.0 0.0 0.0 14 F px 0.2 0.1 1.1 0.2 0.1 0.1 14 F py 0.6 0.0 0.6 0.0 0.2 0.0 14 F dxy 0.1 0.0 0.0 0.0 0.0 0.0 15 F s 0.0 0.0 0.0 0.3 0.0 0.0 15 F pz 0.0 0.0 0.0 0.3 0.0 0.0 15 F px 0.4 0.0 0.5 0.0 0.0 0.0 15 F py 0.0 0.1 0.0 0.0 0.1 0.0 16 F s 0.0 0.1 0.0 0.2 0.0 0.0 16 F pz 0.0 0.3 0.1 0.2 0.0 0.0 16 F px 0.4 0.0 0.1 0.2 0.0 0.0 16 F py 0.0 0.0 0.0 0.3 0.1 0.1 17 F s 0.2 0.1 0.2 0.0 0.0 0.0 17 F pz 0.3 0.1 0.0 0.0 0.0 0.0 17 F px 1.6 0.0 0.0 0.0 0.0 0.0 17 F py 1.4 0.0 0.2 0.1 0.0 0.1 17 F dxy 0.1 0.0 0.1 0.2 0.0 0.0 18 C s 0.9 2.1 4.2 2.3 9.6 12.6 18 C pz 0.3 0.1 1.1 0.2 3.2 0.2 18 C px 0.1 0.3 0.1 0.7 2.9 5.8 18 C py 0.2 0.0 0.6 0.1 7.4 0.1 18 C dxz 0.0 0.0 0.0 0.1 0.3 0.1 18 C dyz 0.0 0.0 0.1 0.1 0.7 0.2 18 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.4 19 H s 0.1 0.5 0.2 0.9 0.1 5.1 19 H pz 0.0 0.0 0.0 0.2 0.3 0.2 19 H px 0.1 0.3 0.2 0.5 0.2 2.4 20 H s 0.9 0.3 0.1 0.7 0.8 2.5 20 H pz 0.4 0.1 0.0 0.2 0.0 0.8 20 H px 0.0 0.0 0.0 0.0 0.1 0.0 20 H py 0.0 0.0 0.0 0.0 0.0 0.2 21 C s 1.5 15.4 4.9 2.5 0.1 2.5 21 C pz 2.3 1.1 0.2 0.6 0.1 1.3 21 C px 0.1 1.5 1.1 2.0 0.3 0.6 21 C py 0.7 5.1 0.3 1.4 0.2 0.4 21 C dz2 0.0 0.0 0.3 0.0 0.1 0.1 21 C dxz 0.4 0.9 0.1 0.4 0.0 0.1 21 C dyz 0.1 0.0 0.0 0.0 0.0 0.0 21 C dxy 0.1 0.0 0.1 0.0 0.1 0.0 22 H s 0.2 0.9 0.1 0.2 1.0 0.0 22 H pz 0.0 0.3 0.0 0.1 0.0 0.0 22 H px 0.0 0.5 0.0 0.1 0.1 0.1 22 H py 0.0 0.4 0.1 0.0 0.0 0.0 23 H s 2.1 0.0 3.4 2.4 0.1 0.1 23 H pz 0.4 0.4 0.9 0.3 0.0 0.0 23 H px 0.1 0.1 0.3 0.7 0.3 0.0 23 H py 0.4 0.1 0.1 0.0 0.1 0.0 24 H s 0.7 6.6 0.9 0.1 0.1 2.2 24 H pz 0.0 1.0 0.6 0.0 0.0 0.6 24 H px 0.4 1.5 0.0 0.0 0.1 0.3 24 H py 0.0 0.0 0.0 0.0 0.0 0.1 25 C s 1.2 0.1 2.4 0.4 0.9 0.2 25 C pz 0.5 0.8 2.6 2.0 0.1 0.6 25 C px 0.0 0.0 0.3 0.3 0.4 0.2 25 C py 0.7 0.4 0.1 0.1 0.9 1.3 25 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 25 C dyz 0.0 0.1 0.2 0.0 0.1 0.1 25 C dx2y2 0.0 0.0 0.2 0.2 0.5 0.0 25 C dxy 0.0 0.0 0.1 0.1 0.1 0.3 26 H s 0.2 0.1 0.7 1.0 1.6 0.6 26 H pz 0.1 0.0 0.2 0.1 0.0 0.2 26 H px 0.1 0.0 0.3 0.0 0.3 0.0 26 H py 0.2 0.0 0.1 0.2 0.0 0.0 27 H s 0.0 0.8 0.1 0.3 0.3 0.8 27 H px 0.0 0.1 0.3 0.0 0.0 0.4 27 H py 0.0 0.1 0.1 0.2 0.0 0.1 28 H s 0.2 0.0 4.1 0.1 0.9 0.0 28 H pz 0.1 0.3 0.0 0.0 0.0 0.2 28 H px 0.1 0.0 0.7 0.0 0.5 0.0 28 H py 0.0 0.0 0.1 0.0 0.1 0.0 29 C s 0.1 4.8 1.2 2.1 1.7 1.1 29 C pz 1.3 0.2 0.4 0.2 0.4 0.1 29 C px 2.2 0.7 0.1 0.3 1.2 0.3 29 C py 0.1 0.1 1.1 0.1 0.0 0.0 29 C dz2 0.0 0.2 0.0 0.0 0.0 0.0 29 C dxz 0.0 0.1 0.1 0.0 0.0 0.0 29 C dx2y2 0.2 0.0 0.1 0.2 0.0 0.0 29 C dxy 0.0 0.1 0.0 0.2 0.2 0.1 30 H s 0.4 0.8 0.2 0.5 0.5 0.6 30 H py 0.0 0.8 0.0 0.1 0.3 0.0 31 H s 0.0 0.3 1.0 0.1 0.3 0.8 31 H pz 0.0 0.0 0.4 0.2 0.1 0.2 31 H px 0.3 0.2 0.2 0.0 0.1 0.3 31 H py 0.0 0.0 0.0 0.3 0.0 0.1 32 H s 0.0 3.1 0.3 0.2 2.7 0.1 32 H px 0.1 0.7 0.2 0.0 1.0 0.1 32 H py 0.2 0.2 0.1 0.1 0.2 0.1 33 H s 0.4 0.2 1.5 0.1 4.5 0.2 33 H pz 0.2 0.2 0.6 0.4 0.7 0.8 33 H px 0.0 0.0 0.0 0.1 0.1 0.0 33 H py 0.0 0.0 0.4 0.0 0.8 0.0 34 F s 0.8 0.0 0.3 0.3 0.0 0.0 34 F pz 2.0 0.0 0.7 0.3 0.2 0.0 34 F px 0.0 0.1 0.0 0.0 0.0 0.0 34 F py 0.0 0.0 0.0 0.0 0.2 0.1 35 F s 0.1 0.2 0.1 0.1 0.0 0.0 35 F pz 1.3 0.1 0.4 0.1 0.1 0.0 35 F px 0.9 0.1 0.4 0.0 0.2 0.0 35 F dz2 0.3 0.0 0.1 0.0 0.0 0.0 36 C s 0.1 0.0 0.7 0.2 0.1 0.4 36 C pz 0.0 0.1 2.7 0.2 5.2 3.3 36 C px 0.2 0.2 1.5 0.3 2.8 0.3 36 C py 0.1 0.0 0.0 0.3 0.2 0.0 36 C dxz 0.0 0.0 0.0 0.1 0.2 0.0 36 C dx2y2 0.0 0.0 0.0 0.0 0.3 0.0 36 C dxy 0.0 0.0 0.1 0.0 0.1 0.0 37 S s 0.1 0.1 0.3 0.3 0.2 0.4 37 S pz 0.5 0.1 1.0 0.4 0.1 0.8 37 S px 0.4 0.2 0.1 0.5 0.2 0.5 37 S py 0.2 0.4 0.0 0.3 0.0 2.2 37 S dz2 0.5 0.0 0.1 0.1 0.2 0.1 37 S dxz 0.4 0.5 0.9 2.0 0.0 1.0 37 S dyz 1.0 0.2 1.4 1.6 1.4 3.1 37 S dx2y2 0.0 0.0 0.0 0.0 0.1 0.2 37 S dxy 0.2 0.1 0.3 0.0 0.2 1.2 38 H s 0.1 0.0 1.2 0.0 1.6 1.0 38 H pz 0.0 0.0 0.0 0.0 0.3 0.0 38 H px 0.1 0.0 0.5 0.1 0.7 0.1 186 187 188 189 190 191 0.86544 0.86845 0.87442 0.87934 0.88299 0.88482 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.0 0.6 2.4 0.2 6.7 0.6 0 C pz 0.7 1.4 0.6 1.9 0.0 0.2 0 C px 0.6 1.1 0.1 0.2 1.6 0.3 0 C py 0.6 2.6 0.2 0.2 1.1 0.1 0 C dz2 0.3 0.1 0.0 0.1 0.0 0.0 0 C dyz 0.0 0.0 0.2 0.1 0.0 0.0 0 C dx2y2 0.2 0.4 0.0 0.1 0.1 0.0 1 C s 0.3 3.3 1.6 0.2 2.9 0.1 1 C pz 0.0 0.3 0.7 0.1 0.1 0.0 1 C px 2.0 1.8 0.9 0.7 0.8 0.2 1 C py 0.1 4.9 1.2 2.1 3.5 0.0 1 C dz2 0.0 0.3 0.0 0.0 0.0 0.0 1 C dx2y2 0.0 0.0 0.1 0.0 0.2 0.0 1 C dxy 0.1 0.3 0.0 0.0 0.0 0.0 2 C s 0.4 0.1 0.2 0.1 0.1 0.1 2 C pz 1.2 0.2 0.6 0.0 1.0 0.1 2 C px 0.1 0.4 0.1 0.1 0.0 0.4 2 C py 0.2 0.6 0.3 0.5 0.0 0.5 2 C dz2 0.0 0.0 0.0 0.2 0.2 0.0 2 C dx2y2 0.1 0.1 0.0 0.2 0.0 0.0 3 C s 0.3 0.4 3.9 0.4 0.1 1.0 3 C pz 0.3 0.4 1.9 0.4 0.1 0.1 3 C px 0.6 0.6 0.2 1.1 0.1 0.6 3 C py 0.3 1.1 0.1 0.2 0.5 0.3 3 C dz2 0.0 0.0 0.0 0.2 0.0 0.0 3 C dyz 0.0 0.1 0.1 0.1 0.1 0.0 3 C dx2y2 0.0 0.3 0.0 0.1 0.0 0.0 3 C dxy 0.1 0.1 0.1 0.1 0.0 0.0 4 S s 0.6 0.0 0.1 0.5 0.1 0.1 4 S pz 0.0 0.5 1.5 0.7 0.3 0.1 4 S px 4.9 0.0 0.0 8.9 1.8 0.1 4 S py 0.2 0.1 0.1 1.6 0.8 0.4 4 S dz2 0.0 0.6 0.5 0.4 1.8 0.1 4 S dxz 0.1 0.4 4.5 0.1 0.4 0.1 4 S dyz 0.0 0.2 0.5 2.6 1.7 0.2 4 S dx2y2 0.5 2.1 0.1 0.7 1.1 0.1 4 S dxy 0.0 0.3 0.1 0.5 0.1 0.1 5 H s 0.0 5.2 0.7 0.2 0.3 0.0 5 H px 0.1 0.3 0.4 0.0 0.4 0.0 5 H py 0.1 1.4 0.1 0.1 0.1 0.0 6 C s 0.1 0.6 0.1 0.2 0.5 1.1 6 C pz 0.0 0.5 0.2 0.2 0.0 0.2 6 C px 0.1 1.8 0.1 0.2 0.0 0.2 6 C py 0.1 0.5 0.3 0.5 0.0 0.4 6 C dz2 0.2 0.0 0.0 0.0 0.1 0.0 6 C dxz 0.0 0.0 0.1 0.0 0.0 0.0 6 C dx2y2 0.1 0.0 0.2 0.0 0.0 0.0 7 C s 1.0 1.2 0.1 0.2 0.2 2.4 7 C pz 0.2 0.0 0.1 0.7 0.1 0.1 7 C px 0.5 0.0 0.2 0.7 0.4 2.6 7 C py 0.3 0.9 0.4 0.0 0.2 1.6 7 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 8 C s 0.0 0.1 1.2 0.0 0.0 0.0 8 C pz 2.8 0.6 0.3 0.7 0.3 0.0 8 C px 1.0 0.7 0.3 3.3 1.3 0.2 8 C py 0.1 0.6 0.4 0.2 0.0 0.0 8 C dz2 0.2 0.0 0.1 0.0 0.0 0.0 8 C dx2y2 0.0 0.0 0.2 0.0 0.1 0.1 9 C s 4.0 0.0 0.2 1.8 0.1 0.0 9 C pz 0.0 0.1 0.0 1.0 0.3 0.6 9 C px 0.5 0.1 1.3 1.1 0.4 0.1 9 C py 0.3 0.2 0.0 0.1 0.3 0.1 9 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 9 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 10 C s 0.9 0.3 0.0 0.0 0.2 0.6 10 C pz 1.0 0.1 1.2 0.0 0.5 0.1 10 C px 0.5 0.0 0.9 0.0 0.3 0.2 10 C py 1.2 0.7 0.4 0.6 0.0 0.1 10 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 10 C dx2y2 0.2 0.0 0.0 0.1 0.0 0.0 11 C s 0.1 0.0 0.0 0.6 0.2 0.0 11 C pz 0.0 0.5 1.1 0.7 0.2 0.4 11 C px 2.3 0.6 2.0 1.7 0.0 0.2 11 C py 0.4 0.1 0.1 0.4 0.5 0.1 12 C s 0.4 0.1 0.3 0.1 0.0 0.0 12 C pz 0.1 0.8 0.6 0.0 0.1 0.0 12 C px 0.2 0.4 0.0 0.2 0.1 0.0 12 C py 0.6 0.2 0.1 0.7 0.1 0.3 13 C s 0.5 0.0 0.2 0.4 0.2 0.3 13 C pz 0.1 1.0 0.1 0.0 0.0 0.3 13 C px 0.1 0.3 1.8 0.3 2.1 0.7 13 C py 0.3 0.1 0.1 0.3 0.0 0.2 13 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 14 F px 0.0 0.0 0.0 0.0 0.0 0.1 14 F py 0.0 0.1 0.0 0.0 0.2 0.0 15 F s 0.1 0.0 0.0 0.3 0.0 0.0 15 F px 0.3 0.2 0.2 0.2 0.1 0.0 15 F py 0.2 0.0 0.0 0.1 0.0 0.0 16 F pz 0.1 0.0 0.0 0.1 0.0 0.0 16 F px 0.0 0.2 0.0 0.1 0.1 0.0 16 F py 0.1 0.3 0.1 0.1 0.0 0.0 17 F s 0.1 0.1 0.0 0.0 0.0 0.0 17 F px 0.1 0.0 0.2 0.0 0.1 0.0 17 F py 0.3 0.0 0.1 0.2 0.0 0.0 18 C s 0.3 1.5 1.3 0.1 0.6 1.2 18 C pz 0.1 0.7 0.1 4.6 0.5 19.3 18 C px 2.1 0.2 3.2 0.7 0.0 2.9 18 C py 1.0 3.9 2.9 0.2 0.2 9.9 18 C dz2 0.1 0.2 0.9 0.2 0.0 0.1 18 C dyz 0.1 0.0 0.0 0.4 0.0 1.7 18 C dx2y2 0.3 0.1 0.2 0.1 0.1 0.0 18 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 19 H s 3.7 0.5 0.8 0.8 0.9 0.1 19 H pz 0.0 0.0 0.0 0.0 0.0 0.1 19 H px 0.9 0.1 0.1 0.2 0.2 0.0 20 H s 0.2 0.2 3.1 0.5 0.1 5.5 20 H pz 0.0 0.0 1.2 0.0 0.1 0.5 20 H py 0.0 0.0 0.1 0.1 0.0 1.5 21 C s 4.4 5.4 1.1 0.1 1.7 0.3 21 C pz 0.1 0.3 1.4 1.0 0.5 0.7 21 C px 4.0 0.7 0.7 6.0 19.0 0.7 21 C py 4.1 0.2 1.5 0.7 0.1 0.9 21 C dz2 0.0 0.0 0.1 0.0 1.9 0.0 21 C dxz 0.0 0.2 0.0 0.0 0.0 0.0 21 C dyz 0.0 0.0 0.1 0.1 0.0 0.0 21 C dx2y2 0.3 0.2 0.0 0.5 0.1 0.0 21 C dxy 0.1 0.2 0.0 0.1 0.4 0.1 22 H s 3.6 6.1 0.2 0.7 10.6 0.2 22 H pz 0.0 0.1 0.0 0.2 0.0 0.0 22 H px 0.4 0.7 0.0 0.1 1.2 0.0 22 H py 1.5 1.4 0.0 0.0 1.0 0.0 23 H s 0.1 4.4 0.2 1.9 1.1 0.1 23 H pz 0.2 1.5 0.2 0.2 0.4 0.0 23 H px 0.1 0.2 0.0 1.0 0.0 0.0 24 H s 0.1 1.3 0.2 0.5 1.7 0.3 24 H pz 0.3 1.1 0.0 0.0 0.7 0.0 24 H px 0.1 0.0 0.0 0.7 0.0 0.1 24 H py 0.1 0.0 0.0 0.4 0.0 0.0 25 C s 0.6 0.0 1.3 3.3 0.0 3.4 25 C pz 1.4 0.0 1.2 1.1 0.8 1.3 25 C px 1.0 0.0 0.1 0.1 0.1 0.9 25 C py 0.3 0.0 2.4 2.2 0.1 3.0 25 C dyz 0.0 0.0 0.3 0.4 0.0 0.2 25 C dx2y2 0.1 0.0 0.1 0.4 0.1 0.0 25 C dxy 0.3 0.0 0.0 0.1 0.1 0.0 26 H s 0.2 0.0 0.2 0.1 0.2 0.3 26 H pz 0.1 0.0 0.0 0.0 0.2 0.0 26 H px 0.1 0.0 0.0 0.1 0.0 0.0 26 H py 0.1 0.0 0.0 0.3 0.1 0.0 27 H s 0.8 0.0 2.3 8.0 0.1 1.6 27 H pz 0.0 0.0 0.1 0.2 0.0 0.1 27 H px 0.3 0.0 0.0 0.0 0.1 0.0 27 H py 0.2 0.0 0.3 1.8 0.1 0.5 28 H s 2.3 0.0 0.2 0.6 0.1 0.1 28 H pz 0.1 0.1 0.0 0.3 0.2 0.0 28 H px 0.6 0.0 0.0 0.2 0.0 0.2 28 H py 0.1 0.0 0.0 0.2 0.1 0.0 29 C s 5.3 0.4 0.1 0.0 1.1 2.1 29 C pz 0.2 0.0 4.0 0.1 0.6 2.0 29 C px 1.4 0.2 0.4 0.1 0.1 1.7 29 C py 0.2 6.7 0.3 0.7 0.3 0.0 29 C dyz 0.1 0.6 0.1 0.2 0.2 0.0 29 C dx2y2 0.1 0.3 0.1 0.0 0.0 0.0 29 C dxy 0.3 0.0 0.2 0.2 0.0 0.1 30 H s 2.9 4.5 0.1 0.7 0.8 0.1 30 H pz 0.0 0.2 0.0 0.0 0.3 0.0 30 H px 0.1 0.1 0.1 0.2 0.0 0.0 30 H py 0.8 0.8 0.0 0.1 0.0 0.0 31 H s 2.2 0.7 0.3 0.8 0.0 0.5 31 H px 0.6 0.0 0.1 0.0 0.0 0.0 31 H py 0.5 0.1 0.1 0.1 0.0 0.0 32 H s 0.1 0.4 0.8 0.1 0.0 0.6 32 H pz 0.2 0.0 0.0 0.1 0.0 0.1 32 H px 0.1 0.1 0.0 0.0 0.0 0.2 32 H py 0.0 0.0 0.3 0.0 0.0 0.1 33 H s 0.3 0.7 5.2 3.6 1.3 7.6 33 H pz 0.0 0.3 1.3 0.6 0.4 1.8 33 H py 0.1 0.1 0.1 0.2 0.1 0.2 34 F pz 0.0 0.0 0.2 0.0 0.0 0.0 34 F py 0.1 0.1 0.1 0.1 0.0 0.0 35 F s 0.1 0.0 0.0 0.0 0.0 0.0 35 F px 0.0 0.0 0.3 0.0 0.0 0.0 35 F py 0.1 0.0 0.1 0.0 0.0 0.0 36 C s 0.3 0.3 2.7 0.0 2.1 0.0 36 C pz 1.5 0.0 0.4 0.5 0.0 0.1 36 C px 0.4 0.4 4.2 0.2 4.4 0.2 36 C py 0.4 0.5 0.1 0.1 0.1 0.1 36 C dxy 0.1 0.0 0.0 0.1 0.1 0.0 37 S s 0.0 0.0 0.1 0.1 0.2 0.1 37 S pz 0.3 0.8 1.2 0.2 0.0 0.1 37 S px 0.8 0.0 1.3 0.4 0.0 0.0 37 S py 0.7 0.0 0.2 0.2 0.4 0.6 37 S dz2 0.8 0.1 0.7 0.0 0.0 0.3 37 S dxz 0.3 0.7 1.7 0.2 0.4 0.5 37 S dyz 0.1 0.9 2.0 1.7 0.0 0.3 37 S dx2y2 0.0 0.0 0.1 0.0 0.0 0.2 37 S dxy 1.3 0.2 0.3 0.2 0.4 0.0 38 H s 0.3 0.1 0.6 0.1 0.9 0.5 38 H px 0.1 0.0 0.7 0.0 0.6 0.1 192 193 194 195 196 197 0.88801 0.89171 0.89698 0.90418 0.90792 0.91016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.3 3.0 0.2 0.5 0.4 0.0 0 C pz 1.4 1.9 0.0 2.0 1.2 0.9 0 C px 0.3 1.1 0.0 0.0 0.9 0.5 0 C py 0.2 2.6 0.1 0.1 0.0 0.0 0 C dz2 0.0 0.0 0.1 0.1 0.0 0.0 0 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 1 C s 0.3 0.0 0.1 0.6 0.5 0.5 1 C pz 0.1 0.0 1.6 5.1 0.5 0.2 1 C px 0.4 0.1 0.7 0.3 0.1 0.7 1 C py 0.1 0.4 0.9 0.4 0.1 1.3 1 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 2 C s 0.0 1.4 0.0 0.0 0.4 0.7 2 C pz 0.1 0.2 2.8 0.5 0.1 0.5 2 C px 0.0 0.5 0.0 0.2 0.9 0.5 2 C py 0.5 0.1 0.1 0.0 0.5 0.2 2 C dx2y2 0.1 0.1 0.1 0.0 0.0 0.0 2 C dxy 0.0 0.4 0.0 0.0 0.2 0.0 3 C s 4.6 0.0 0.1 0.1 0.1 0.0 3 C pz 3.4 0.2 3.2 0.3 0.1 0.9 3 C px 0.0 0.0 0.1 0.1 3.3 0.2 3 C py 1.7 0.1 0.5 0.3 0.8 0.5 3 C dxz 0.1 0.0 0.1 0.0 0.0 0.1 3 C dyz 0.0 0.0 0.1 0.0 0.2 0.0 3 C dx2y2 0.0 0.1 0.2 0.1 0.0 0.0 3 C dxy 0.0 0.0 0.0 0.0 0.1 0.0 4 S s 0.3 0.1 0.1 0.0 0.9 0.0 4 S pz 0.0 0.1 0.0 0.7 0.0 0.0 4 S px 0.1 0.4 2.5 0.5 0.0 2.2 4 S py 0.4 0.6 0.2 0.0 0.1 0.7 4 S dz2 0.1 0.1 1.1 0.2 1.3 0.3 4 S dxz 1.7 0.0 1.3 0.0 2.8 0.2 4 S dyz 0.2 0.1 0.5 0.0 0.1 1.2 4 S dx2y2 0.2 0.1 0.0 0.0 0.1 0.7 4 S dxy 0.1 0.2 0.4 0.2 0.5 0.0 5 H s 0.5 0.2 0.4 0.6 0.7 0.5 5 H pz 0.0 0.0 0.0 0.2 0.0 0.0 5 H py 0.1 0.0 0.1 0.1 0.2 0.1 6 C s 1.1 0.1 0.0 0.3 0.0 0.6 6 C pz 0.4 0.2 0.5 0.6 1.2 1.1 6 C px 0.8 0.0 0.3 0.4 0.1 0.2 6 C py 0.1 0.0 0.1 0.1 0.6 0.3 6 C dz2 0.0 0.3 0.0 0.0 0.1 0.1 6 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 7 C s 0.2 0.9 1.5 1.0 1.3 3.1 7 C pz 0.5 0.1 0.0 1.0 0.0 0.0 7 C px 0.8 0.5 0.4 0.1 1.2 0.6 7 C py 0.4 0.3 0.5 0.8 1.3 1.9 7 C dxz 0.0 0.1 0.0 0.2 0.1 0.0 7 C dxy 0.2 0.0 0.0 0.0 0.1 0.0 8 C s 0.6 0.4 0.1 0.2 0.4 0.3 8 C pz 0.2 0.6 0.1 0.0 0.1 0.7 8 C px 0.2 0.7 0.5 0.2 0.3 0.1 8 C py 0.8 1.7 0.3 0.2 0.4 0.5 8 C dz2 0.3 0.0 0.0 0.0 0.1 0.1 8 C dyz 0.1 0.1 0.0 0.0 0.0 0.0 8 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.1 8 C dxy 0.1 0.1 0.0 0.0 0.1 0.0 9 C s 0.2 0.5 0.4 0.0 0.2 1.1 9 C pz 0.1 0.1 0.1 0.2 1.2 0.1 9 C px 0.0 0.5 0.3 0.1 0.0 0.2 9 C py 0.9 0.2 0.5 0.4 0.3 0.4 9 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 9 C dxz 0.0 0.0 0.1 0.1 0.0 0.1 9 C dyz 0.0 0.0 0.0 0.0 0.2 0.0 9 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 9 C dxy 0.0 0.2 0.0 0.1 0.0 0.0 10 C s 1.4 0.0 0.5 0.7 1.2 0.5 10 C pz 1.7 0.3 0.6 1.7 0.1 0.2 10 C px 0.1 1.8 0.6 0.6 0.4 0.0 10 C py 0.4 0.3 0.0 0.1 0.3 0.4 10 C dxz 0.0 0.0 0.2 0.0 0.0 0.1 10 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 10 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 11 C s 0.0 0.2 0.4 0.0 1.5 0.0 11 C pz 0.4 0.2 0.5 2.1 1.2 1.4 11 C px 0.1 2.4 0.6 0.3 0.6 0.1 11 C py 0.2 0.2 0.0 0.1 1.7 0.2 11 C dyz 0.0 0.1 0.0 0.0 0.1 0.0 12 C s 0.0 0.3 0.2 0.1 0.1 0.7 12 C pz 0.2 0.0 2.0 0.2 0.4 0.2 12 C px 0.1 1.0 0.1 0.1 0.1 0.9 12 C py 0.0 0.2 0.0 1.2 0.0 0.0 13 C s 0.0 0.0 0.2 0.9 1.1 0.1 13 C pz 0.0 0.7 1.6 0.7 1.1 0.0 13 C px 0.1 0.1 0.9 0.2 3.3 0.3 13 C py 0.7 0.3 0.1 0.4 0.7 0.6 14 F pz 0.0 0.0 0.2 0.2 0.1 0.1 14 F px 0.0 0.1 0.1 0.2 0.0 0.0 14 F py 0.1 0.1 0.0 0.0 0.7 0.1 15 F s 0.0 0.0 0.0 0.0 0.2 0.0 15 F pz 0.2 0.1 0.0 0.0 0.4 0.1 15 F px 0.0 0.0 0.0 0.0 0.2 0.0 16 F s 0.0 0.0 0.0 0.1 0.4 0.0 16 F pz 0.0 0.0 0.0 0.1 0.2 0.1 16 F px 0.0 0.0 0.0 0.0 0.3 0.0 16 F py 0.0 0.1 0.0 0.0 0.0 0.0 17 F pz 0.0 0.0 0.2 0.0 0.0 0.0 17 F py 0.1 0.1 0.1 0.0 0.1 0.1 18 C s 0.1 0.6 0.1 0.2 0.2 1.0 18 C pz 0.6 0.1 0.0 2.5 5.3 0.9 18 C px 2.9 1.5 1.8 0.2 0.1 0.5 18 C py 3.9 0.8 2.6 0.4 2.7 2.7 18 C dz2 0.8 0.4 0.3 0.1 0.1 0.1 18 C dxz 0.0 0.0 0.0 0.1 0.0 0.0 18 C dyz 0.2 0.0 0.0 0.0 0.1 0.0 18 C dx2y2 0.0 0.3 0.1 0.0 0.0 0.0 18 C dxy 0.0 0.1 0.0 0.0 0.2 0.0 19 H s 1.0 8.0 3.4 1.0 0.1 0.2 19 H pz 0.0 0.0 0.0 0.3 0.0 0.0 19 H px 0.1 1.6 0.9 0.2 0.1 0.0 19 H py 0.1 0.2 0.1 0.0 0.0 0.0 20 H s 4.7 0.5 0.1 0.3 1.1 0.2 20 H pz 1.3 0.0 0.0 0.1 0.3 0.0 20 H px 0.0 0.2 0.0 0.1 0.1 0.0 20 H py 0.1 0.2 0.0 0.1 0.1 0.0 21 C s 0.3 1.6 0.2 0.0 0.1 1.5 21 C pz 0.1 0.6 15.3 23.0 0.2 0.5 21 C px 0.8 0.1 0.6 0.7 0.4 0.0 21 C py 0.5 10.2 0.3 0.3 0.3 0.7 21 C dz2 0.1 0.1 0.0 0.0 0.0 0.1 21 C dxz 0.0 0.1 0.8 1.0 0.0 0.0 21 C dyz 0.0 0.0 0.1 0.1 0.0 0.0 21 C dxy 0.2 0.4 0.1 0.0 0.0 0.0 22 H s 1.6 1.0 0.2 0.1 1.2 0.2 22 H px 0.1 0.1 0.0 0.0 0.4 0.0 22 H py 0.3 0.2 0.0 0.0 0.1 0.3 23 H s 0.3 1.9 2.6 6.4 0.3 0.0 23 H pz 0.0 0.2 0.4 1.2 0.0 0.1 23 H px 0.0 0.0 0.1 0.8 0.1 0.1 23 H py 0.1 0.0 0.2 0.0 0.1 0.0 24 H s 0.1 0.3 6.1 4.6 0.3 0.7 24 H pz 0.0 0.1 1.2 1.0 0.0 0.3 24 H px 0.0 0.0 0.7 0.1 0.1 0.0 25 C s 1.3 3.6 0.1 0.1 0.1 5.1 25 C pz 0.0 3.9 0.0 0.2 0.4 6.9 25 C px 0.2 0.1 1.3 0.2 1.3 1.4 25 C py 0.3 3.8 0.3 3.3 3.0 7.1 25 C dz2 0.0 0.0 0.0 0.1 0.3 0.2 25 C dyz 0.2 0.7 0.0 0.1 0.2 0.2 25 C dx2y2 0.3 0.0 0.1 0.0 0.8 0.6 25 C dxy 0.1 0.1 0.1 0.0 0.1 0.0 26 H s 0.1 0.1 0.4 0.2 2.0 1.8 26 H pz 0.2 0.0 0.1 0.0 0.0 0.0 26 H px 0.0 0.2 0.1 0.0 0.4 0.4 26 H py 0.3 0.1 0.0 0.0 0.0 0.1 27 H s 0.1 4.2 0.7 1.7 1.5 0.8 27 H pz 0.1 0.9 0.0 0.2 0.0 0.0 27 H px 0.1 0.2 0.0 0.0 0.0 0.0 27 H py 0.2 0.8 0.2 0.7 0.0 0.0 28 H s 0.1 0.1 0.3 0.3 3.8 5.7 28 H pz 0.1 0.1 0.0 0.0 0.0 0.1 28 H px 0.0 0.2 0.1 0.2 1.1 1.6 28 H py 0.4 0.0 0.1 0.0 0.0 0.2 29 C s 2.3 1.9 0.7 0.4 0.1 0.1 29 C pz 5.8 0.8 0.9 0.2 0.1 0.1 29 C px 0.1 0.2 0.4 0.0 0.6 3.7 29 C py 6.9 0.2 2.8 0.5 6.0 2.3 29 C dz2 0.0 0.0 0.3 0.1 0.0 0.0 29 C dxz 0.0 0.0 0.0 0.0 0.0 0.5 29 C dyz 0.1 0.0 0.4 0.0 0.8 0.2 29 C dx2y2 0.6 0.0 0.5 0.0 0.0 0.2 29 C dxy 0.1 0.0 0.1 0.0 0.2 0.4 30 H s 5.8 0.0 0.7 0.1 3.7 1.0 30 H pz 0.0 0.0 0.0 0.1 0.3 0.0 30 H px 0.1 0.0 0.0 0.0 0.2 0.0 30 H py 1.5 0.0 0.1 0.1 0.4 0.1 31 H s 0.7 0.0 3.7 0.6 0.4 5.8 31 H pz 0.1 0.0 0.2 0.0 0.0 0.3 31 H px 0.0 0.0 0.7 0.1 0.0 0.5 31 H py 0.0 0.0 0.1 0.2 0.0 0.1 32 H s 0.6 0.3 7.7 0.7 1.6 0.4 32 H pz 0.0 0.0 0.0 0.0 0.1 0.1 32 H px 0.0 0.2 1.3 0.1 0.0 0.0 32 H py 0.2 0.0 0.4 0.1 0.5 0.0 33 H s 0.9 0.1 0.1 0.1 0.8 0.1 33 H pz 0.6 0.0 0.0 0.1 0.1 0.0 33 H px 0.0 0.1 0.0 0.1 0.1 0.0 34 F s 0.0 0.0 0.2 0.1 0.0 0.1 34 F pz 0.0 0.0 0.4 0.1 0.0 0.2 34 F py 0.0 0.3 0.0 0.2 0.1 0.0 35 F s 0.0 0.1 0.0 0.0 0.2 0.1 35 F pz 0.0 0.0 0.1 0.0 0.1 0.0 35 F px 0.0 0.0 0.3 0.1 0.1 0.2 35 F py 0.0 0.0 0.0 0.1 0.0 0.1 36 C s 0.0 0.6 0.0 0.0 0.3 1.2 36 C pz 0.0 0.1 0.1 1.4 1.4 0.2 36 C px 8.1 0.8 0.2 0.0 1.8 1.2 36 C py 3.2 1.0 0.2 0.0 0.5 0.1 36 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 36 C dyz 0.1 0.0 0.0 0.0 0.0 0.0 36 C dx2y2 0.0 0.3 0.1 0.0 0.1 0.1 36 C dxy 0.1 0.0 0.0 0.0 0.0 0.2 37 S s 0.1 0.7 0.0 0.0 0.0 0.0 37 S pz 0.6 1.4 0.1 4.3 0.0 0.1 37 S px 0.2 0.0 0.5 0.0 0.2 0.1 37 S py 0.2 2.7 0.1 0.6 2.1 0.8 37 S dz2 0.3 0.1 0.1 0.6 0.2 0.3 37 S dxz 0.5 2.1 0.5 5.7 1.1 0.1 37 S dyz 0.2 0.0 0.0 0.0 0.0 0.5 37 S dx2y2 0.1 0.0 0.0 0.0 0.4 0.0 37 S dxy 0.1 1.7 0.1 0.0 0.0 0.2 38 H s 1.7 0.9 0.0 0.0 0.5 1.6 38 H px 0.6 0.1 0.0 0.0 0.3 0.3 198 199 200 201 202 203 0.91277 0.91804 0.92497 0.92779 0.93884 0.95309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.5 2.0 0.0 0.0 0.4 0.3 0 C pz 4.1 0.1 0.0 0.0 0.2 0.7 0 C px 0.4 0.6 0.1 0.0 0.9 0.5 0 C py 4.3 6.6 2.6 2.4 0.5 0.1 0 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 0 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 1 C s 0.0 1.3 0.8 0.8 0.6 0.2 1 C pz 0.5 0.2 1.0 0.7 0.7 0.4 1 C px 0.0 0.4 0.0 1.2 0.6 0.2 1 C py 0.3 2.4 2.3 0.5 0.0 1.9 1 C dxy 0.0 0.1 0.0 0.0 0.1 0.2 2 C s 0.4 0.1 0.1 0.3 0.2 0.5 2 C pz 0.3 0.6 0.1 0.2 0.0 0.4 2 C px 0.1 0.4 0.4 0.4 0.1 2.0 2 C py 0.1 0.9 0.1 0.1 0.2 0.0 2 C dz2 0.1 0.1 0.2 0.0 0.1 0.1 2 C dyz 0.0 0.0 0.0 0.2 0.1 0.1 2 C dx2y2 0.0 0.2 0.2 0.0 0.0 0.0 2 C dxy 0.2 0.0 0.0 0.2 0.0 0.0 3 C s 0.3 1.0 2.8 0.1 0.1 0.0 3 C pz 0.1 0.1 1.2 0.3 0.1 0.3 3 C px 0.0 3.3 0.1 0.3 1.2 0.6 3 C py 2.4 1.8 0.4 1.2 0.5 0.2 3 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 3 C dxz 0.1 0.0 0.1 0.1 0.0 0.1 3 C dyz 0.0 0.0 0.1 0.1 0.0 0.0 3 C dxy 0.0 0.3 0.0 0.0 0.1 0.0 4 S s 0.1 0.2 0.5 0.3 0.2 0.0 4 S pz 3.3 0.2 0.6 0.2 0.0 1.1 4 S px 0.0 2.1 0.1 0.1 2.0 0.1 4 S py 0.5 0.6 0.1 1.6 0.1 0.1 4 S dz2 0.1 0.4 2.4 0.5 0.1 0.8 4 S dxz 1.5 1.3 0.3 0.0 0.0 0.0 4 S dyz 1.0 0.0 0.4 1.3 0.1 0.0 4 S dx2y2 0.0 0.2 0.3 0.5 0.0 0.6 4 S dxy 0.0 0.4 0.3 0.1 0.1 0.0 5 H s 0.1 1.4 0.1 0.2 0.5 2.0 5 H py 0.0 0.1 0.0 0.0 0.1 0.3 6 C s 0.1 0.0 0.1 0.1 0.4 1.6 6 C pz 1.8 1.0 0.0 0.6 0.9 0.2 6 C px 1.0 1.5 0.1 0.2 0.2 0.4 6 C py 0.3 0.0 0.2 0.2 1.3 0.9 6 C dz2 0.0 0.0 0.1 0.0 0.1 0.1 6 C dxz 0.0 0.0 0.1 0.0 0.0 0.1 6 C dx2y2 0.0 0.0 0.0 0.1 0.3 0.1 6 C dxy 0.1 0.2 0.0 0.2 0.0 0.0 7 C s 0.2 0.4 0.3 1.3 0.0 0.5 7 C pz 1.8 0.0 4.2 0.1 0.9 0.3 7 C px 0.2 0.1 2.7 0.4 2.6 0.7 7 C py 0.1 0.2 0.2 1.3 0.1 0.4 7 C dz2 0.0 0.1 0.0 0.2 0.0 0.0 7 C dxz 0.2 0.0 0.2 0.0 0.0 0.0 7 C dx2y2 0.0 0.1 0.0 0.2 0.0 0.1 7 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 8 C s 1.2 0.4 0.1 0.1 0.3 0.5 8 C pz 2.3 0.5 0.0 1.1 0.0 0.6 8 C px 0.3 0.7 2.3 0.1 0.3 3.2 8 C py 2.3 0.0 0.0 3.0 0.7 2.0 8 C dxz 0.0 0.0 0.2 0.0 0.2 0.0 8 C dyz 0.2 0.1 0.1 0.0 0.1 0.0 9 C s 0.4 0.2 0.1 0.7 0.6 1.9 9 C pz 1.8 0.2 0.1 0.1 1.5 0.2 9 C px 0.2 0.8 0.3 1.1 0.5 0.1 9 C py 1.0 0.8 0.2 0.8 0.6 2.0 9 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 9 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 9 C dx2y2 0.1 0.0 0.1 0.2 0.0 0.0 9 C dxy 0.3 0.3 0.1 0.0 0.0 0.0 10 C s 0.5 0.2 0.2 0.3 0.0 5.0 10 C pz 0.0 0.0 0.1 0.1 0.8 0.9 10 C px 1.0 0.1 0.0 0.3 0.1 1.5 10 C py 1.3 0.5 0.0 0.8 0.3 2.5 10 C dz2 0.0 0.0 0.0 0.0 0.0 0.3 10 C dxz 0.0 0.0 0.0 0.0 0.2 0.1 10 C dx2y2 0.2 0.1 0.0 0.1 0.1 0.0 10 C dxy 0.0 0.0 0.0 0.1 0.1 0.2 11 C s 0.0 0.0 0.9 0.0 0.2 0.1 11 C pz 0.2 0.0 0.0 0.7 0.1 1.4 11 C px 0.1 0.5 0.1 0.2 0.2 0.7 11 C py 0.7 0.2 1.1 0.4 0.2 2.2 11 C dyz 0.0 0.1 0.1 0.0 0.0 0.2 11 C dxy 0.2 0.1 0.0 0.1 0.0 0.1 12 C s 0.0 0.1 0.6 0.2 0.1 0.2 12 C pz 0.1 0.0 0.1 0.0 0.0 0.2 12 C px 0.2 0.4 0.0 0.4 0.0 0.2 12 C py 0.2 0.1 0.4 1.1 0.3 0.5 12 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 12 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 13 C s 0.4 0.1 0.2 0.1 0.0 0.7 13 C pz 0.2 0.6 0.2 1.0 0.4 0.2 13 C px 0.0 0.2 0.0 0.0 0.0 1.6 13 C py 0.4 0.0 0.4 0.1 0.0 1.3 13 C dz2 0.1 0.0 0.0 0.0 0.0 0.1 13 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 13 C dyz 0.0 0.0 0.0 0.0 0.1 0.1 13 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.2 13 C dxy 0.0 0.1 0.0 0.1 0.0 0.1 14 F s 0.0 0.0 0.1 0.1 0.0 0.0 14 F py 0.0 0.1 0.2 0.0 0.1 0.4 15 F s 0.1 0.1 0.0 0.0 0.0 0.1 15 F pz 0.1 0.0 0.2 0.0 0.1 0.0 15 F py 0.1 0.1 0.4 0.1 0.1 0.4 16 F s 0.1 0.1 0.1 0.1 0.0 0.4 16 F pz 0.1 0.1 0.1 0.0 0.0 0.0 16 F px 0.0 0.2 0.0 0.0 0.0 0.3 16 F py 0.1 0.0 0.0 0.0 0.0 0.3 17 F py 0.2 0.0 0.0 0.0 0.0 0.9 18 C s 0.0 0.2 0.4 0.5 0.2 0.5 18 C pz 0.7 2.4 1.3 2.1 0.9 0.2 18 C px 0.5 2.9 0.9 2.2 0.6 0.3 18 C py 0.1 0.3 0.0 0.1 0.3 0.1 18 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 18 C dxz 0.1 0.0 0.3 0.0 0.0 0.0 18 C dx2y2 0.1 0.2 0.0 0.0 0.0 0.1 18 C dxy 0.0 0.1 0.0 0.1 0.3 0.0 19 H s 0.8 2.4 0.6 0.1 0.7 0.0 19 H pz 0.1 0.0 0.6 0.1 0.0 0.0 19 H px 0.2 0.6 0.1 0.0 0.0 0.1 19 H py 0.0 0.0 0.0 0.0 0.4 0.3 20 H s 0.4 1.8 0.9 2.6 0.2 0.2 20 H pz 0.0 0.4 0.1 0.7 0.2 0.0 20 H px 0.0 0.0 0.4 0.0 0.0 0.0 20 H py 0.0 0.1 0.0 0.2 0.1 0.1 21 C s 0.6 0.2 0.2 0.3 0.7 0.3 21 C pz 0.2 0.5 0.9 0.0 0.1 0.3 21 C px 0.4 0.3 0.1 0.1 1.4 0.1 21 C py 2.2 4.9 1.9 0.2 1.5 0.3 21 C dz2 0.0 0.5 0.0 0.0 0.0 0.0 21 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 21 C dyz 0.2 0.1 0.0 0.0 0.0 0.0 21 C dx2y2 0.0 0.4 0.1 0.0 0.0 0.0 21 C dxy 0.0 0.3 0.0 0.0 0.1 0.1 22 H s 0.9 1.1 0.2 1.4 0.3 0.1 22 H pz 0.5 0.1 0.0 0.0 0.0 0.0 22 H px 0.1 0.5 0.2 0.1 0.0 0.0 22 H py 0.1 0.1 0.0 0.2 0.1 0.0 23 H s 0.3 1.7 0.0 0.8 1.5 0.1 23 H pz 0.1 1.2 0.0 0.1 0.2 0.0 23 H px 0.0 0.1 0.0 0.2 0.2 0.0 23 H py 0.3 0.2 0.0 0.0 0.0 0.0 24 H s 1.5 1.8 0.5 0.4 1.0 0.1 24 H pz 0.1 0.6 0.3 0.1 0.2 0.1 24 H px 0.2 0.1 0.0 0.1 0.1 0.0 24 H py 0.3 0.0 0.0 0.0 0.0 0.1 25 C s 8.0 0.2 0.4 2.6 0.2 2.1 25 C pz 4.6 0.7 0.1 1.2 0.0 2.6 25 C px 0.8 9.0 5.8 2.8 13.2 0.9 25 C py 0.1 0.1 0.5 1.5 0.7 0.8 25 C dxz 0.1 0.1 0.5 0.1 0.8 0.4 25 C dx2y2 0.0 0.1 0.0 0.0 0.1 0.0 25 C dxy 0.0 0.3 0.2 0.7 0.3 0.0 26 H s 0.8 2.2 2.5 4.9 2.1 1.3 26 H pz 0.0 0.0 0.0 0.3 0.3 0.4 26 H px 0.0 0.5 0.3 0.7 0.2 0.2 26 H py 0.0 0.4 0.0 0.2 0.0 0.0 27 H s 0.1 0.1 0.3 0.4 0.2 0.0 27 H pz 0.3 0.0 0.1 0.1 0.0 0.0 27 H px 0.0 0.0 0.3 0.1 0.3 0.4 27 H py 0.0 0.0 0.1 0.0 0.1 0.0 28 H s 0.6 2.2 1.4 0.3 5.7 0.1 28 H pz 0.1 0.1 0.2 0.0 0.2 0.1 28 H px 0.0 0.6 0.1 0.0 1.1 0.0 28 H py 0.0 0.1 0.2 0.0 0.1 0.3 29 C s 0.7 0.7 8.3 0.8 3.9 1.8 29 C pz 0.9 0.1 9.2 1.1 4.8 0.5 29 C px 5.0 0.3 3.8 7.6 1.7 4.8 29 C py 0.1 0.0 0.2 4.3 0.0 0.8 29 C dz2 0.1 0.0 0.1 0.0 0.1 0.1 29 C dxz 0.2 0.0 0.1 0.5 0.3 0.4 29 C dyz 0.2 0.1 0.0 0.2 0.0 0.0 29 C dx2y2 0.0 0.0 0.2 0.1 0.0 0.0 29 C dxy 0.2 0.4 0.0 0.2 0.0 0.0 30 H s 0.5 0.5 0.5 3.2 0.8 0.1 30 H pz 0.2 0.2 0.1 0.6 0.1 0.0 30 H px 0.0 0.1 0.3 0.1 0.2 0.3 30 H py 0.1 0.0 0.3 0.7 0.6 0.0 31 H s 3.3 0.1 0.2 1.9 5.0 0.8 31 H pz 0.2 0.0 0.0 0.2 0.2 0.1 31 H px 0.4 0.1 0.1 0.5 0.6 0.1 31 H py 0.1 0.1 0.0 0.0 0.2 0.0 32 H s 0.3 1.3 2.6 2.5 0.4 2.2 32 H pz 0.0 0.0 0.1 0.3 0.1 0.1 32 H px 0.1 0.2 0.8 0.5 0.1 0.5 32 H py 0.1 0.2 0.0 0.1 0.1 0.1 33 H s 0.6 0.0 0.7 0.7 0.3 0.1 33 H pz 0.0 0.0 0.6 0.1 0.0 0.0 33 H px 0.2 0.0 0.0 0.0 0.2 0.0 33 H py 0.0 0.0 0.0 0.0 0.1 0.2 34 F s 0.0 0.0 0.1 0.0 0.0 0.1 34 F py 0.0 0.0 0.1 0.1 0.1 1.2 35 F px 0.0 0.2 0.0 0.0 0.0 0.1 35 F py 0.1 0.0 0.0 0.0 0.0 0.8 36 C s 0.1 0.7 0.0 0.1 0.5 0.2 36 C pz 0.8 0.1 2.2 1.5 0.7 0.8 36 C px 2.1 3.2 0.3 0.5 0.4 2.1 36 C py 0.1 1.1 0.0 0.4 0.2 0.8 36 C dz2 0.0 0.0 0.1 0.0 0.0 0.2 36 C dyz 0.1 0.0 0.0 0.1 0.0 0.0 36 C dxy 0.0 0.0 0.0 0.1 0.1 0.3 37 S s 0.0 0.1 0.2 0.0 0.1 0.1 37 S pz 2.2 0.1 2.0 0.5 1.3 1.1 37 S px 0.8 0.5 1.4 3.1 1.0 1.9 37 S py 0.4 0.0 0.0 0.8 6.8 2.9 37 S dz2 0.0 0.2 0.1 2.5 3.5 2.7 37 S dxz 5.4 0.4 4.4 0.0 0.0 1.7 37 S dyz 0.0 0.9 0.0 0.2 0.5 1.0 37 S dx2y2 0.2 0.0 0.0 0.6 0.3 0.1 37 S dxy 0.0 0.7 0.2 0.1 0.0 0.2 38 H s 0.9 0.6 0.5 0.1 0.5 0.1 38 H pz 0.1 0.2 0.0 0.1 0.0 0.0 38 H px 0.4 0.3 0.0 0.0 0.2 0.1 38 H py 0.0 0.0 0.0 0.0 0.2 0.0 204 205 206 207 208 209 0.96168 0.96634 0.97369 0.97897 0.98671 0.99770 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.4 0.1 0.5 0.1 0.3 1.8 0 C pz 1.9 2.2 4.2 0.2 1.2 0.8 0 C px 0.4 0.1 0.5 0.7 0.3 0.7 0 C py 1.3 0.3 0.3 0.1 0.7 2.0 0 C dxz 0.2 0.0 0.2 0.0 0.3 0.1 0 C dyz 0.2 0.1 0.2 0.0 0.4 0.1 0 C dx2y2 0.0 0.0 0.1 0.2 0.1 0.0 0 C dxy 0.2 0.0 0.0 0.0 0.1 0.5 1 C s 0.0 0.2 0.9 0.0 0.2 0.3 1 C pz 0.4 0.0 0.5 1.8 0.0 0.0 1 C px 0.2 0.6 1.3 1.4 0.1 1.0 1 C py 0.3 0.1 0.3 0.8 0.8 0.1 1 C dxz 0.2 0.0 0.2 0.0 0.3 0.1 1 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 1 C dx2y2 0.1 0.1 0.1 0.2 0.0 0.1 2 C s 0.6 0.1 1.7 0.2 0.5 0.3 2 C pz 0.1 0.1 0.3 7.4 0.8 0.5 2 C px 0.1 0.2 0.2 0.1 0.0 0.1 2 C py 1.4 0.1 0.3 0.7 0.2 0.7 2 C dz2 0.1 0.0 0.0 0.1 0.0 0.2 2 C dxz 0.2 0.0 0.0 0.0 0.2 0.0 2 C dx2y2 0.2 0.0 0.1 0.2 0.1 0.1 2 C dxy 0.1 0.0 0.1 0.0 0.2 0.0 3 C s 0.4 0.4 0.3 0.6 0.6 0.7 3 C pz 2.4 0.1 0.1 0.3 0.1 0.4 3 C px 1.4 0.8 0.8 0.0 0.5 1.2 3 C py 0.0 0.3 1.2 0.3 0.6 0.2 3 C dz2 0.0 0.2 0.0 0.0 0.0 0.0 3 C dxz 0.0 0.0 0.1 0.0 0.1 0.0 3 C dyz 0.0 0.0 0.0 0.1 0.5 0.1 3 C dx2y2 0.1 0.0 0.0 0.2 0.1 0.0 3 C dxy 0.1 0.0 0.0 0.0 0.0 0.1 4 S s 0.2 0.0 0.0 0.4 0.0 0.2 4 S pz 0.1 0.9 0.3 2.4 0.3 0.3 4 S px 0.7 0.0 0.2 0.1 0.1 4.0 4 S py 3.3 0.3 2.6 0.5 4.7 6.1 4 S dz2 0.1 0.9 0.9 1.3 1.3 5.2 4 S dxz 3.4 0.0 1.6 0.0 3.6 1.4 4 S dyz 4.5 2.8 7.0 1.0 8.6 2.6 4 S dx2y2 0.4 0.0 0.4 0.1 0.6 0.3 4 S dxy 2.6 0.5 0.0 0.4 0.1 1.5 5 H s 0.0 0.0 0.1 0.3 0.4 0.0 5 H pz 0.2 0.0 0.3 0.5 0.0 0.0 5 H px 0.0 0.0 0.0 0.1 0.0 0.4 6 C s 0.6 0.6 5.3 0.7 0.3 0.9 6 C pz 0.7 1.4 0.6 0.0 0.9 0.3 6 C px 0.6 0.2 1.3 0.6 0.8 0.1 6 C py 2.1 0.1 1.2 1.9 1.1 0.2 6 C dz2 0.3 0.0 0.2 0.2 0.0 0.1 6 C dxz 0.0 0.0 0.0 0.0 0.0 0.3 6 C dyz 0.0 0.1 0.1 0.2 0.0 0.0 6 C dx2y2 0.0 0.0 0.1 0.1 0.0 0.0 6 C dxy 0.0 0.2 0.0 0.1 0.0 0.0 7 C s 0.2 0.9 0.1 0.2 0.8 2.0 7 C pz 0.9 3.6 0.7 1.9 0.5 1.5 7 C px 1.9 0.1 0.4 2.0 1.1 1.6 7 C py 0.2 1.3 1.5 0.2 5.8 4.1 7 C dz2 0.1 0.1 0.0 0.0 0.0 0.1 7 C dxz 0.2 0.1 0.0 0.0 0.1 0.2 7 C dx2y2 0.0 0.3 0.3 0.0 0.0 0.0 7 C dxy 0.0 0.1 0.0 0.0 0.1 0.1 8 C s 0.6 0.4 0.6 1.5 1.9 0.1 8 C pz 0.3 1.1 1.4 0.4 5.0 4.2 8 C px 0.1 0.1 0.3 0.9 1.6 0.2 8 C py 0.0 0.5 0.1 0.2 0.1 0.9 8 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 8 C dxz 0.1 0.0 0.0 0.0 0.1 0.1 8 C dyz 0.0 0.0 0.0 0.1 0.0 0.4 8 C dx2y2 0.0 0.1 0.0 0.0 0.2 0.1 8 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 9 C s 0.0 3.0 2.2 1.9 0.1 1.1 9 C pz 0.4 3.5 0.1 1.0 0.8 0.0 9 C px 1.5 0.1 2.0 3.0 0.1 0.3 9 C py 1.9 0.2 0.1 2.2 0.6 0.3 9 C dz2 0.1 0.1 0.3 0.0 0.0 0.0 9 C dxz 0.0 0.0 0.0 0.1 0.0 0.1 9 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 9 C dxy 0.1 0.1 0.0 0.6 0.3 0.1 10 C s 0.2 0.4 0.6 0.1 0.2 0.1 10 C pz 1.0 0.3 3.6 0.0 0.2 0.4 10 C px 2.0 0.2 0.8 2.1 0.3 0.7 10 C py 1.1 0.2 0.5 5.1 2.0 0.1 10 C dz2 0.1 0.0 0.1 0.1 0.0 0.0 10 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 11 C s 0.7 0.5 1.6 0.0 0.0 0.2 11 C pz 0.2 0.4 0.4 0.4 0.0 0.1 11 C px 0.4 0.1 0.9 0.3 0.1 0.0 11 C py 0.0 0.0 0.1 0.2 0.1 0.3 11 C dxy 0.1 0.0 0.1 0.1 0.1 0.0 12 C s 0.2 0.0 0.1 0.2 0.2 0.2 12 C px 0.7 0.5 0.5 0.9 0.1 0.2 12 C py 0.3 0.0 0.3 0.6 0.0 0.0 12 C dyz 0.1 0.0 0.1 0.1 0.0 0.0 13 C s 0.1 0.8 0.8 1.8 0.1 0.0 13 C pz 0.8 0.0 0.5 0.9 0.5 1.4 13 C px 0.4 0.1 0.1 0.6 1.0 0.3 13 C py 0.0 0.6 0.7 0.9 1.0 0.0 13 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 13 C dxy 0.1 0.0 0.0 0.3 0.0 0.0 14 F px 0.0 0.2 0.0 0.2 0.0 0.0 14 F py 0.1 0.0 0.0 0.2 0.0 0.1 15 F s 0.0 0.1 0.2 0.0 0.1 0.0 15 F px 0.3 0.0 0.1 0.1 0.0 0.1 15 F py 0.0 0.0 0.0 0.1 0.3 0.0 16 F s 0.0 0.1 0.0 0.1 0.0 0.1 16 F pz 0.1 0.2 0.1 0.4 0.3 0.1 16 F px 0.1 0.0 0.0 0.3 0.0 0.0 16 F py 0.0 0.0 0.2 0.0 0.2 0.0 17 F s 0.0 0.1 0.0 0.2 0.0 0.1 17 F pz 0.0 0.2 0.2 0.1 0.0 0.1 17 F px 0.0 0.0 0.1 0.0 0.0 0.0 17 F py 0.0 0.2 0.1 0.0 0.4 0.0 18 C s 1.6 0.1 0.3 0.0 1.7 0.3 18 C pz 1.0 2.8 1.6 0.1 0.6 0.6 18 C px 0.3 1.0 0.2 1.5 2.2 2.3 18 C py 1.2 0.1 0.1 0.2 0.1 0.2 18 C dxz 0.1 0.3 0.1 0.1 0.1 0.1 18 C dxy 0.1 0.2 0.2 0.2 0.0 0.0 19 H s 1.4 0.4 0.4 0.2 0.3 0.1 19 H pz 0.2 0.1 0.0 0.1 0.2 0.2 19 H px 0.2 0.1 0.1 0.0 0.0 0.0 19 H py 0.0 0.1 0.0 0.5 0.0 0.0 20 H s 1.4 0.1 0.1 0.1 1.2 0.1 20 H pz 0.3 0.0 0.2 0.2 0.1 0.0 20 H px 0.0 0.5 0.0 0.1 0.0 0.3 20 H py 0.2 0.0 0.0 0.0 0.4 0.1 21 C s 0.3 0.4 0.0 0.0 0.2 0.1 21 C pz 0.1 0.2 0.1 1.7 0.2 0.2 21 C px 0.1 0.8 0.2 0.2 0.2 0.3 21 C py 0.0 0.2 0.0 0.0 0.0 0.1 21 C dz2 0.0 0.0 0.2 0.1 0.2 0.0 21 C dyz 0.1 0.2 0.2 0.0 0.2 0.1 21 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 22 H s 0.5 0.1 0.2 0.2 0.2 0.1 22 H pz 0.1 0.3 0.3 0.1 0.2 0.1 22 H px 0.0 0.0 0.1 0.0 0.1 0.1 22 H py 0.1 0.0 0.0 0.0 0.0 0.2 23 H s 0.4 0.3 0.3 0.1 0.0 0.0 23 H pz 0.1 0.1 0.1 0.0 0.1 0.0 23 H px 0.1 0.0 0.0 0.0 0.1 0.0 23 H py 0.2 0.1 0.1 0.0 0.1 0.0 24 H s 0.0 0.3 0.0 0.3 0.1 0.0 24 H pz 0.0 0.0 0.1 0.2 0.1 0.0 24 H py 0.0 0.3 0.3 0.0 0.1 0.3 25 C s 0.1 0.5 0.4 0.2 0.5 0.4 25 C pz 0.8 5.2 0.1 0.0 0.0 0.1 25 C px 2.3 0.4 0.9 0.4 0.0 1.4 25 C py 0.1 4.3 2.5 1.5 0.2 3.5 25 C dxz 0.0 0.1 0.2 0.2 0.1 0.0 25 C dyz 0.0 0.4 0.0 0.0 0.1 0.0 25 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 25 C dxy 0.0 0.2 0.1 0.0 0.0 0.2 26 H s 0.8 0.3 0.3 2.0 1.8 3.1 26 H pz 0.0 0.1 0.4 0.1 0.0 0.0 26 H px 0.0 0.0 0.1 0.2 0.1 0.6 26 H py 0.3 0.0 0.1 0.3 0.3 0.4 27 H s 1.0 4.4 0.2 0.7 0.6 0.2 27 H pz 0.0 0.3 0.0 0.0 0.1 0.0 27 H px 0.0 0.3 0.3 0.0 0.1 0.1 27 H py 0.2 0.9 0.0 0.0 0.3 0.0 28 H s 0.3 0.0 0.2 0.1 1.8 0.4 28 H pz 0.0 0.1 0.1 0.0 0.3 0.1 28 H px 0.1 0.1 0.0 0.1 0.1 0.0 28 H py 0.0 0.4 0.7 0.0 0.1 0.0 29 C s 0.0 0.8 0.2 0.0 0.0 0.2 29 C pz 0.2 0.9 0.0 3.2 0.3 0.1 29 C px 10.9 0.3 0.2 0.3 0.2 0.8 29 C py 0.4 1.3 7.7 0.1 1.9 0.5 29 C dxz 0.2 0.0 0.1 0.0 0.2 0.0 29 C dyz 0.1 0.2 0.1 0.2 0.2 0.1 29 C dx2y2 0.2 0.1 0.2 0.4 0.4 0.1 30 H s 0.0 0.0 0.2 0.9 0.7 0.0 30 H pz 0.2 0.0 0.2 0.8 0.1 0.1 30 H px 0.8 0.0 0.0 0.1 0.0 0.0 30 H py 0.0 0.0 0.1 0.0 0.7 0.0 31 H s 1.5 0.4 1.3 1.2 0.4 0.0 31 H pz 0.1 0.0 0.2 0.0 0.0 0.0 31 H px 0.1 0.0 0.1 0.9 0.1 0.0 31 H py 0.5 0.1 0.2 0.3 0.0 0.2 32 H s 1.9 0.7 0.0 1.5 0.0 0.0 32 H pz 0.0 0.1 0.0 0.1 0.2 0.0 32 H px 0.8 0.0 0.0 0.4 0.6 0.3 32 H py 0.0 0.6 1.1 0.0 0.0 0.3 33 H s 0.7 1.9 0.2 0.3 0.6 0.4 33 H pz 0.0 0.7 0.0 0.1 0.0 0.0 33 H px 0.5 0.1 0.3 0.2 0.4 0.0 33 H py 0.0 0.0 0.0 0.1 0.2 0.2 34 F s 0.0 0.1 0.2 0.1 0.1 0.0 34 F px 0.1 0.1 0.1 0.1 0.2 0.0 34 F py 0.4 0.0 0.3 0.6 0.0 0.0 35 F s 0.1 0.3 0.3 0.3 0.0 0.1 35 F px 0.0 0.1 0.0 0.3 0.2 0.1 35 F py 0.3 0.0 0.1 0.6 0.0 0.1 36 C s 0.7 0.3 0.4 0.4 0.2 0.4 36 C pz 2.2 5.7 1.8 0.0 0.2 0.1 36 C px 0.4 0.9 0.4 0.0 1.2 2.6 36 C py 0.1 0.4 1.3 0.5 1.2 0.7 36 C dz2 0.2 0.1 0.0 0.1 0.3 0.0 36 C dxz 0.0 0.4 0.4 0.1 0.1 0.2 36 C dyz 0.1 0.0 0.0 0.0 0.1 0.5 36 C dx2y2 0.1 0.0 0.3 0.0 0.7 1.0 36 C dxy 0.0 0.0 0.1 0.1 0.1 0.5 37 S s 0.0 0.0 0.4 0.3 0.0 0.1 37 S pz 0.0 6.2 0.1 3.6 5.8 3.6 37 S px 2.2 1.3 3.1 1.0 1.9 4.1 37 S py 2.2 0.5 0.4 3.1 2.1 0.8 37 S dz2 0.4 0.1 0.0 0.5 0.0 0.3 37 S dxz 2.1 8.9 1.2 1.0 0.4 0.2 37 S dyz 0.5 1.4 0.2 0.7 0.3 0.3 37 S dx2y2 0.1 0.5 1.4 0.0 0.5 1.5 37 S dxy 0.0 0.0 0.6 1.1 0.0 0.6 38 H s 0.1 0.1 0.1 0.2 0.5 1.8 38 H pz 0.1 0.8 0.8 0.0 0.0 0.0 38 H px 0.1 0.0 0.1 0.1 0.1 0.4 38 H py 0.1 0.0 0.1 0.0 0.0 0.1 210 211 212 213 214 215 1.00309 1.01231 1.02392 1.03540 1.04677 1.05659 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 1.8 1.9 0.6 0.4 0.4 0 C pz 0.3 0.9 0.0 1.7 0.9 0.3 0 C px 2.2 0.0 0.4 0.8 0.1 0.7 0 C py 0.4 0.6 2.3 0.2 0.8 0.1 0 C dz2 0.0 0.0 0.1 0.0 0.1 0.0 0 C dxz 0.0 0.0 0.0 0.2 0.1 0.0 0 C dyz 0.0 0.1 0.0 0.4 0.1 0.0 0 C dx2y2 0.0 0.1 0.3 0.3 0.0 0.2 0 C dxy 0.1 0.2 0.0 0.0 0.1 0.0 1 C s 0.6 1.9 5.0 0.3 0.5 1.0 1 C pz 0.1 0.0 0.0 0.3 0.0 0.1 1 C px 0.5 3.6 0.6 1.9 0.3 0.6 1 C py 0.3 0.6 5.8 0.5 1.2 0.0 1 C dz2 0.0 0.0 0.1 0.0 0.5 0.0 1 C dxz 0.0 0.0 0.1 0.1 0.0 0.0 1 C dyz 0.5 0.1 0.3 0.2 0.1 0.4 1 C dx2y2 0.2 0.4 0.0 0.1 0.0 0.0 1 C dxy 0.2 0.3 0.1 0.0 0.0 0.0 2 C s 0.8 3.3 2.3 0.3 0.8 0.2 2 C pz 8.3 0.1 2.5 1.1 1.3 8.3 2 C px 0.5 0.1 0.8 0.8 0.7 0.1 2 C py 0.0 2.1 4.7 0.1 1.4 0.4 2 C dz2 0.0 0.2 0.0 0.1 0.0 0.0 2 C dxz 0.0 0.2 0.3 0.0 0.0 0.3 2 C dyz 0.3 0.0 0.1 0.3 0.0 0.4 2 C dx2y2 0.0 0.0 0.4 0.2 0.2 0.3 2 C dxy 0.0 0.1 0.0 0.1 0.2 0.0 3 C s 0.1 0.5 1.8 0.1 0.7 0.5 3 C pz 0.3 0.2 1.0 0.0 0.2 2.4 3 C px 0.1 4.1 0.2 0.0 0.8 0.1 3 C py 0.3 1.8 0.8 1.1 3.5 4.4 3 C dz2 0.0 0.0 0.3 0.0 0.0 0.6 3 C dxz 0.0 0.1 0.1 0.1 0.0 0.3 3 C dyz 0.2 0.2 0.1 0.0 0.0 0.2 3 C dx2y2 0.2 0.1 0.0 0.1 0.0 0.0 3 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 4 S s 0.0 0.2 0.4 0.1 0.2 0.6 4 S pz 0.6 0.2 0.2 5.0 0.8 0.5 4 S px 0.6 0.4 1.6 0.0 0.4 0.4 4 S py 0.1 6.0 1.1 0.0 0.3 0.0 4 S dz2 0.3 0.0 0.7 0.6 2.4 0.0 4 S dxz 0.1 0.1 1.4 0.2 0.2 0.3 4 S dyz 0.0 0.3 0.2 5.1 0.2 2.0 4 S dx2y2 0.4 0.0 0.1 0.2 0.4 0.9 4 S dxy 0.2 2.4 1.5 0.7 0.5 0.3 5 H s 0.4 0.1 0.3 0.0 0.1 0.2 5 H pz 0.4 0.0 0.4 0.0 0.0 0.7 5 H px 0.1 0.3 0.0 0.0 0.0 0.0 5 H py 0.2 0.0 0.3 0.1 0.3 0.0 6 C s 2.3 0.3 0.3 3.1 1.8 0.2 6 C pz 0.7 1.7 0.4 0.1 2.9 0.2 6 C px 1.0 0.4 0.3 0.1 0.9 0.3 6 C py 2.3 0.7 6.7 0.5 0.6 0.1 6 C dz2 0.1 0.1 0.0 0.1 0.1 0.1 6 C dxz 0.1 0.4 0.0 0.4 0.7 0.2 6 C dyz 0.0 0.0 0.0 0.0 0.0 0.3 6 C dx2y2 0.2 0.2 0.3 0.1 0.0 0.0 6 C dxy 0.0 0.1 0.4 0.0 0.3 0.0 7 C s 0.1 0.4 0.9 0.1 0.1 0.1 7 C pz 5.1 0.4 0.3 2.6 0.0 1.0 7 C px 0.8 2.3 1.2 0.2 0.3 0.2 7 C py 0.3 0.6 0.0 0.1 0.0 0.0 7 C dxz 0.5 0.1 0.0 0.1 0.1 0.2 7 C dyz 0.1 0.0 0.0 0.2 0.0 0.0 8 C s 0.8 0.0 0.3 0.5 0.1 0.3 8 C pz 3.9 0.1 0.1 0.2 4.5 6.6 8 C px 1.0 2.5 0.1 3.8 0.4 0.6 8 C py 4.5 0.1 0.2 0.1 2.7 3.7 8 C dz2 0.0 0.0 0.0 0.0 0.1 0.8 8 C dxz 0.0 0.2 0.1 0.5 0.3 0.0 8 C dyz 0.7 0.0 0.1 0.0 0.0 0.0 8 C dx2y2 0.0 0.0 0.2 0.1 0.0 0.0 8 C dxy 0.0 0.2 0.2 0.0 0.0 0.0 9 C s 0.5 0.6 0.2 0.1 1.9 0.5 9 C pz 0.1 6.0 0.7 10.0 0.3 0.5 9 C px 0.0 1.7 3.8 0.6 2.1 1.7 9 C py 0.1 1.1 0.6 0.9 2.5 0.1 9 C dz2 0.0 0.1 0.1 0.0 0.1 0.0 9 C dxz 0.0 0.1 0.1 0.0 0.2 0.0 9 C dyz 0.1 0.0 0.0 0.0 0.5 0.0 9 C dxy 0.0 0.3 0.5 0.0 0.6 0.0 10 C s 0.6 0.2 2.4 0.5 1.0 0.3 10 C pz 2.2 5.0 4.9 1.7 0.0 3.6 10 C px 0.6 0.8 0.8 2.2 2.5 0.4 10 C py 0.2 0.0 0.1 0.1 0.5 4.8 10 C dz2 0.2 0.1 0.1 0.1 0.1 0.1 10 C dxz 0.1 0.0 0.4 0.0 0.0 0.1 10 C dyz 0.1 0.0 0.0 0.0 0.4 0.0 10 C dxy 0.0 0.1 0.5 0.0 0.2 0.0 11 C s 1.4 0.1 0.6 1.5 0.9 0.0 11 C pz 0.3 2.0 0.1 1.8 1.5 0.5 11 C px 0.3 1.5 0.2 0.1 3.7 0.0 11 C py 0.1 0.5 1.0 0.2 0.0 0.0 11 C dz2 0.1 0.1 0.0 0.1 0.0 0.0 11 C dxz 0.0 0.0 0.0 0.0 0.1 0.0 11 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 12 C s 0.8 0.1 0.7 0.2 0.1 0.0 12 C pz 0.0 0.0 0.7 0.1 0.3 0.4 12 C px 0.4 0.1 0.4 0.4 0.5 0.2 12 C py 0.2 1.0 0.0 0.1 0.3 0.0 12 C dxz 0.0 0.0 0.0 0.1 0.1 0.1 12 C dyz 0.0 0.0 0.0 0.1 0.1 0.0 12 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.3 13 C s 0.0 0.3 0.8 0.1 1.2 0.5 13 C pz 0.0 0.6 0.7 0.4 1.3 2.9 13 C px 1.0 0.3 0.2 0.2 0.1 0.2 13 C py 1.2 0.2 0.8 0.1 1.9 0.6 13 C dz2 0.1 0.0 0.0 0.0 0.2 0.1 13 C dxz 0.0 0.0 0.0 0.1 0.2 0.1 13 C dx2y2 0.0 0.1 0.1 0.0 0.1 0.5 13 C dxy 0.0 0.1 0.0 0.0 0.2 0.0 14 F s 0.3 0.1 0.1 0.0 0.8 0.0 14 F pz 0.1 0.3 0.3 0.0 0.4 0.0 14 F px 0.0 0.0 0.0 0.3 0.9 0.2 14 F py 0.1 0.1 0.3 0.4 0.3 0.0 15 F s 0.1 0.1 0.0 0.4 0.0 0.0 15 F pz 0.3 0.2 0.1 1.0 0.0 0.1 15 F px 0.0 0.1 0.0 0.1 0.0 0.1 16 F s 0.1 0.1 0.1 0.0 0.1 0.1 16 F pz 0.0 0.2 0.1 0.1 0.1 1.5 16 F px 0.0 0.0 0.0 0.1 0.2 0.1 16 F py 0.2 0.0 0.1 0.1 0.8 0.4 16 F dz2 0.0 0.0 0.0 0.0 0.0 0.1 17 F s 0.0 0.0 0.1 0.1 1.1 0.1 17 F pz 0.0 0.0 0.5 0.0 1.0 0.0 17 F px 0.1 0.0 0.1 0.3 0.4 0.0 17 F py 0.0 0.3 0.1 0.0 0.1 1.5 17 F dyz 0.0 0.0 0.0 0.0 0.0 0.1 18 C s 0.7 0.1 1.6 0.8 0.0 0.2 18 C pz 0.3 0.1 0.0 0.7 0.0 0.0 18 C px 0.4 0.6 0.1 0.0 0.1 0.0 18 C py 0.7 0.0 0.8 0.2 0.0 0.3 18 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 18 C dxz 0.6 0.0 0.0 0.6 0.0 0.2 18 C dxy 0.2 0.0 0.1 0.0 0.0 0.0 19 H s 0.0 0.1 0.7 0.1 0.0 0.0 19 H pz 0.8 0.1 0.0 0.4 0.0 0.2 19 H py 0.1 0.1 0.0 0.0 0.0 0.0 20 H s 0.2 0.1 0.6 0.1 0.1 0.1 20 H pz 0.0 0.0 0.1 0.0 0.0 0.1 20 H px 0.9 0.1 0.2 0.4 0.0 0.1 20 H py 0.0 0.1 0.0 0.1 0.0 0.0 21 C s 0.1 2.3 0.9 0.1 1.2 0.3 21 C pz 0.8 0.1 0.1 0.3 0.1 0.1 21 C px 0.0 2.3 0.0 0.4 0.5 0.0 21 C py 0.2 0.2 1.5 0.3 0.0 0.4 21 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 21 C dyz 0.0 0.1 0.0 0.2 0.2 0.0 22 H s 0.0 0.4 0.5 0.1 0.2 0.1 22 H pz 0.1 0.2 0.0 0.4 0.3 0.0 23 H s 0.1 0.8 0.3 0.1 0.8 0.0 23 H pz 0.0 0.1 0.1 0.0 0.1 0.0 23 H px 0.1 0.2 0.0 0.0 0.1 0.0 23 H py 0.0 0.5 0.0 0.1 0.2 0.0 24 H s 0.4 0.7 0.2 0.0 0.7 0.1 24 H pz 0.1 0.1 0.0 0.0 0.2 0.0 24 H py 0.1 0.0 0.0 0.2 0.1 0.0 25 C s 0.2 0.2 0.0 0.0 0.1 0.0 25 C pz 0.0 0.1 0.0 0.1 0.8 0.9 25 C px 1.9 3.7 0.1 3.9 1.4 0.5 25 C py 1.6 0.1 0.1 0.3 0.6 0.5 25 C dz2 0.4 0.0 0.0 0.0 0.1 0.3 25 C dxz 0.0 0.1 0.1 0.2 0.1 0.0 25 C dyz 0.8 0.0 0.0 0.1 0.1 0.1 25 C dx2y2 1.5 0.0 0.1 0.1 0.0 0.0 25 C dxy 0.0 0.1 0.0 0.6 0.0 0.0 26 H s 0.1 0.9 0.1 0.8 0.0 0.4 26 H pz 0.1 0.0 0.1 0.0 0.0 0.0 26 H px 1.0 0.3 0.0 0.0 0.0 0.0 26 H py 0.6 0.1 0.2 0.0 0.0 0.1 27 H s 0.2 0.0 0.2 0.3 0.0 1.2 27 H pz 1.7 0.0 0.0 0.2 0.2 0.2 27 H px 0.4 0.5 0.0 0.9 0.1 0.0 27 H py 0.3 0.0 0.1 0.1 0.1 0.2 28 H s 0.2 0.2 0.2 0.2 0.0 0.7 28 H pz 0.1 0.0 0.1 0.3 0.0 0.3 28 H px 0.1 0.1 0.1 0.5 0.2 0.1 28 H py 0.9 0.0 0.3 0.2 0.0 0.0 29 C s 0.1 0.0 0.1 0.1 1.0 0.0 29 C pz 0.1 0.0 0.0 0.6 2.5 0.1 29 C px 1.2 0.0 0.3 0.0 0.4 1.2 29 C py 0.2 0.8 0.3 0.6 0.1 0.5 29 C dyz 0.1 0.2 0.1 0.0 0.2 0.7 29 C dx2y2 0.4 0.0 0.1 0.1 0.0 0.8 29 C dxy 0.0 0.1 0.1 0.0 0.1 0.2 30 H s 1.2 0.3 0.2 0.3 2.4 1.0 30 H pz 0.0 0.1 0.0 0.0 1.1 0.0 30 H px 0.0 0.0 0.3 0.1 0.1 0.5 30 H py 0.4 0.0 0.0 0.1 0.0 0.4 31 H s 0.1 0.1 0.5 0.3 0.5 0.3 31 H pz 0.0 0.0 0.0 0.0 0.2 0.0 31 H px 0.2 0.1 0.0 0.0 0.2 0.3 31 H py 0.5 0.1 0.1 0.0 0.0 0.8 32 H s 0.6 0.8 0.1 0.6 1.0 0.1 32 H pz 0.2 0.0 0.0 0.0 0.0 0.1 32 H px 0.0 0.1 0.0 0.2 0.1 0.3 32 H py 0.1 0.1 0.1 0.1 0.0 0.6 33 H s 0.2 0.1 0.7 0.6 0.0 0.1 33 H pz 0.0 0.0 0.0 0.1 0.0 0.0 33 H px 0.1 0.0 0.1 0.5 0.0 0.1 33 H py 0.3 0.0 0.1 0.1 0.0 0.0 34 F s 0.0 0.1 0.7 0.1 0.2 0.0 34 F pz 0.0 0.0 0.3 0.1 0.0 0.3 34 F px 0.0 0.0 0.3 0.1 0.4 0.2 34 F py 0.1 0.1 0.0 0.2 0.1 0.1 35 F s 0.3 0.1 0.3 0.2 0.1 0.0 35 F pz 0.0 0.1 0.0 0.1 0.1 0.1 35 F px 0.0 0.0 0.0 0.1 0.1 0.4 35 F py 0.2 0.0 0.0 0.1 0.5 0.0 36 C s 0.7 0.4 0.0 2.0 0.1 0.6 36 C pz 1.4 0.0 0.1 5.1 1.0 0.4 36 C px 0.5 0.6 0.0 0.2 0.6 0.3 36 C py 0.1 0.2 0.2 0.4 0.0 0.9 36 C dxz 0.2 0.0 0.2 0.2 0.1 0.6 36 C dyz 0.1 0.2 0.0 0.2 0.0 0.0 36 C dx2y2 0.0 0.1 0.0 0.2 0.0 0.0 36 C dxy 0.0 0.1 0.0 0.0 0.0 0.1 37 S s 0.0 0.2 0.2 0.3 0.0 0.1 37 S pz 3.1 0.7 1.3 4.1 1.5 6.6 37 S px 0.2 2.9 3.0 0.1 1.1 0.0 37 S py 2.1 0.1 0.4 0.1 1.5 0.4 37 S dz2 5.7 1.6 0.1 0.2 1.6 0.1 37 S dxz 1.3 1.0 1.4 1.6 2.1 3.6 37 S dyz 0.1 0.1 0.2 1.1 0.0 0.1 37 S dx2y2 0.1 1.4 0.2 0.0 0.6 0.1 37 S dxy 0.0 0.0 0.3 0.3 0.1 1.1 38 H s 0.2 0.1 0.1 0.0 0.0 0.1 38 H pz 0.0 0.0 0.2 1.0 0.0 0.6 38 H px 0.0 0.0 0.1 0.0 0.0 0.0 38 H py 0.0 0.2 0.0 0.0 0.1 0.1 216 217 218 219 220 221 1.06090 1.08782 1.09490 1.10858 1.11832 1.12782 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.2 0.9 0.5 0.1 0.2 0.8 0 C pz 0.4 0.3 0.0 0.3 0.0 0.2 0 C px 2.9 4.5 3.0 0.1 1.7 5.4 0 C py 0.3 0.0 0.7 0.6 0.2 0.6 0 C dz2 0.0 0.0 0.1 0.3 0.1 0.0 0 C dyz 0.0 0.0 0.1 0.0 0.0 0.2 0 C dx2y2 0.2 0.1 0.2 0.2 0.0 0.2 0 C dxy 0.1 0.1 0.0 0.2 0.4 0.0 1 C s 0.4 0.3 1.7 0.2 1.6 1.1 1 C pz 0.2 0.1 0.1 0.0 0.0 0.0 1 C px 2.0 1.8 0.1 3.4 0.7 4.3 1 C py 0.9 0.5 1.4 0.1 0.5 0.9 1 C dz2 0.1 0.1 0.0 0.1 0.0 0.0 1 C dxz 0.2 0.0 0.0 0.1 0.0 0.0 1 C dyz 0.2 0.3 0.0 0.0 0.0 0.0 1 C dx2y2 0.3 0.5 0.3 0.0 0.0 0.3 1 C dxy 0.0 0.0 0.0 0.1 0.1 0.1 2 C s 2.7 2.9 1.5 0.0 0.7 0.1 2 C pz 1.5 0.8 0.4 0.6 1.2 1.3 2 C px 1.5 0.5 0.0 0.3 0.6 0.1 2 C py 0.9 0.5 8.0 0.0 2.1 0.8 2 C dz2 0.0 0.1 0.2 0.0 0.0 0.0 2 C dxz 0.8 0.0 0.0 0.0 0.0 0.2 2 C dyz 0.0 0.3 0.0 0.0 0.1 0.1 2 C dx2y2 0.7 0.0 0.1 0.0 0.2 0.1 2 C dxy 0.1 0.1 0.0 0.1 0.2 0.0 3 C s 0.0 0.4 1.8 0.1 0.7 0.2 3 C pz 2.6 2.1 0.6 0.3 0.7 1.8 3 C px 0.8 0.8 4.8 2.9 0.3 0.2 3 C py 0.1 0.1 0.0 0.5 0.9 1.9 3 C dz2 0.1 0.1 0.0 0.0 0.5 0.0 3 C dxz 0.2 0.0 0.0 0.1 0.0 0.0 3 C dyz 0.1 0.3 0.2 0.2 0.0 0.1 3 C dx2y2 0.0 0.2 0.3 0.1 0.0 0.0 4 S s 0.2 0.2 0.2 0.1 0.1 0.1 4 S pz 0.4 3.6 1.5 5.6 0.2 5.4 4 S px 0.1 0.0 0.3 0.0 0.7 0.1 4 S py 0.2 0.1 0.7 0.1 0.1 0.2 4 S dz2 0.3 0.0 0.0 0.2 0.7 0.0 4 S dxz 1.6 0.2 0.1 0.5 0.2 0.0 4 S dyz 0.0 1.7 0.6 0.0 0.4 0.1 4 S dx2y2 2.1 2.2 0.9 0.0 0.6 0.5 4 S dxy 0.0 0.4 3.2 3.5 2.0 0.0 5 H s 0.3 0.1 0.0 0.2 0.0 0.1 5 H pz 0.1 0.4 0.1 0.2 0.0 0.0 5 H px 0.0 0.0 0.0 0.1 0.4 0.7 5 H py 0.2 0.0 0.1 0.2 0.3 0.3 6 C s 0.7 1.1 0.7 0.9 0.4 0.4 6 C pz 0.0 0.4 0.2 0.0 1.0 1.1 6 C px 1.4 0.5 0.0 1.2 0.6 1.0 6 C py 0.1 0.6 0.3 6.4 3.4 0.1 6 C dz2 0.7 0.0 0.0 0.1 0.5 0.0 6 C dxz 0.2 0.0 0.2 0.0 0.0 0.1 6 C dyz 0.1 0.2 0.1 0.0 0.0 0.0 6 C dx2y2 0.0 0.7 0.0 0.7 0.0 0.0 6 C dxy 0.0 0.2 0.3 1.1 0.0 0.0 7 C s 0.6 0.2 0.2 0.2 1.3 0.6 7 C pz 1.0 0.3 0.0 0.0 0.1 0.0 7 C px 0.2 0.3 0.0 0.5 0.5 1.8 7 C py 0.4 0.2 0.1 4.2 2.7 0.1 7 C dz2 0.0 0.0 0.0 0.5 0.3 0.2 7 C dxz 0.1 0.2 0.0 0.0 0.0 0.0 7 C dyz 0.0 0.0 0.1 0.1 0.3 0.1 7 C dx2y2 0.0 0.0 0.0 0.3 0.2 0.1 7 C dxy 0.2 0.1 0.0 0.3 0.9 0.0 8 C s 0.1 0.1 1.0 0.5 0.2 6.8 8 C pz 0.8 1.5 1.0 0.0 0.2 1.0 8 C px 0.3 0.2 0.2 0.5 0.4 0.0 8 C py 0.2 3.0 0.4 0.3 1.4 2.0 8 C dz2 0.1 0.0 0.4 0.0 0.1 0.0 8 C dxz 0.2 0.0 0.4 0.0 0.1 0.0 8 C dyz 0.0 1.6 0.0 0.1 0.1 0.1 8 C dxy 0.1 0.0 0.0 0.0 0.1 0.0 9 C s 0.1 0.4 0.2 0.8 0.7 1.4 9 C pz 0.6 1.8 1.2 0.9 2.2 0.6 9 C px 1.9 0.2 0.2 1.1 0.1 0.1 9 C py 0.7 0.4 2.9 9.6 0.5 0.1 9 C dz2 0.3 0.0 0.0 0.3 0.0 0.0 9 C dxz 0.3 0.0 0.2 0.0 0.1 0.1 9 C dyz 0.4 0.1 0.2 0.1 0.0 0.0 9 C dx2y2 0.0 0.1 0.2 0.0 0.2 0.0 10 C s 3.0 0.2 0.7 2.6 0.2 1.5 10 C pz 6.2 1.8 4.1 0.1 0.0 0.7 10 C px 2.4 0.2 1.3 0.1 0.7 0.1 10 C py 0.5 1.8 3.7 0.0 3.1 0.9 10 C dz2 0.0 0.1 0.5 0.0 0.2 0.0 10 C dxz 0.3 0.0 0.1 0.0 0.0 0.0 10 C dyz 0.4 0.0 0.1 0.1 0.0 0.0 10 C dx2y2 0.4 0.0 0.1 0.1 0.0 0.0 10 C dxy 0.5 0.0 0.2 0.1 0.0 0.0 11 C s 0.2 0.9 0.2 0.2 0.1 3.9 11 C pz 0.1 0.1 1.9 0.3 0.8 0.0 11 C px 0.2 0.6 0.3 0.0 0.3 0.1 11 C py 0.8 0.5 1.2 0.4 0.1 3.4 11 C dz2 0.0 0.0 0.1 0.0 0.0 0.2 11 C dxz 0.1 0.1 0.2 0.0 0.1 0.0 11 C dyz 0.0 0.2 0.1 0.0 0.0 0.5 11 C dx2y2 0.2 0.0 0.4 0.5 0.0 0.0 11 C dxy 0.0 0.1 0.1 0.5 0.2 0.0 12 C s 2.3 0.1 0.6 0.0 0.4 0.8 12 C pz 0.1 0.1 0.9 0.1 0.0 0.1 12 C px 3.5 0.0 0.4 0.2 0.8 0.4 12 C py 0.5 1.0 0.3 0.0 0.3 1.1 12 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 12 C dxz 0.5 0.0 0.0 0.1 0.0 0.0 12 C dyz 0.0 0.2 0.0 0.1 0.0 0.0 12 C dx2y2 0.1 0.1 0.7 0.3 0.1 0.0 12 C dxy 0.1 0.3 0.0 0.1 0.0 0.1 13 C s 0.0 0.7 0.4 0.4 0.0 2.5 13 C pz 1.0 0.4 0.4 0.0 0.1 0.8 13 C px 1.4 0.0 1.6 0.2 0.0 0.3 13 C py 0.2 0.9 0.1 1.3 0.2 0.7 13 C dz2 0.2 0.1 0.0 0.0 0.0 0.4 13 C dyz 0.0 0.1 0.0 0.1 0.0 0.0 13 C dx2y2 0.1 0.4 0.5 0.0 0.1 0.3 13 C dxy 0.0 0.1 0.0 0.2 0.0 0.2 14 F s 0.4 0.2 1.1 0.0 0.3 1.0 14 F pz 0.1 0.1 1.2 0.0 0.4 1.0 14 F px 0.0 0.3 0.1 0.0 0.0 0.3 14 F py 0.4 0.2 0.2 0.1 0.0 0.8 14 F dyz 0.0 0.1 0.0 0.0 0.0 0.2 15 F s 0.2 0.1 0.6 0.1 0.1 0.0 15 F pz 0.2 0.0 0.1 0.4 0.0 1.0 15 F px 0.0 0.7 0.0 0.4 0.2 0.3 15 F py 0.2 0.3 1.1 0.7 0.1 0.6 16 F s 0.0 0.1 0.2 0.1 0.0 0.2 16 F pz 0.3 0.2 0.0 0.1 0.1 0.3 16 F px 0.6 0.9 0.1 0.1 0.0 0.0 16 F py 0.1 0.7 0.4 0.0 0.0 1.7 17 F s 0.0 0.4 0.0 0.0 0.1 3.1 17 F pz 0.1 0.4 0.2 0.0 0.0 1.3 17 F px 0.0 0.2 0.1 0.4 0.1 0.0 17 F py 0.6 0.5 0.0 0.2 0.0 0.1 17 F dz2 0.0 0.1 0.0 0.0 0.0 0.2 18 C s 0.1 1.2 1.3 0.7 4.2 0.6 18 C pz 0.1 0.2 0.1 0.0 0.0 0.0 18 C px 0.1 0.2 0.0 0.1 1.9 0.2 18 C py 0.0 0.1 0.1 0.0 0.4 0.2 18 C dxz 0.2 0.0 0.0 0.1 0.2 0.0 18 C dxy 0.0 0.0 0.0 0.1 0.1 0.0 19 H s 0.0 0.3 0.3 0.7 1.6 0.0 19 H pz 0.2 0.0 0.0 0.1 0.2 0.0 19 H px 0.0 0.0 0.1 0.2 0.5 0.0 20 H s 0.1 0.4 0.5 0.6 1.1 0.1 20 H pz 0.0 0.0 0.0 0.0 0.1 0.0 20 H px 0.0 0.0 0.0 0.3 0.0 0.1 20 H py 0.0 0.1 0.0 0.2 0.0 0.0 21 C s 0.5 0.4 2.0 2.6 0.6 0.7 21 C px 0.3 0.0 0.1 0.0 0.0 0.2 21 C py 0.4 0.0 1.2 0.5 0.0 0.1 21 C dyz 0.2 0.1 0.1 0.0 0.0 0.2 21 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.1 22 H s 0.1 0.3 1.0 1.0 0.2 0.0 22 H pz 0.2 0.0 0.0 0.0 0.0 0.1 22 H px 0.0 0.0 0.3 0.1 0.2 0.1 22 H py 0.0 0.0 0.1 0.1 0.0 0.1 23 H s 0.2 0.2 0.6 0.8 0.4 0.2 23 H pz 0.0 0.0 0.0 0.1 0.0 0.1 23 H px 0.1 0.0 0.0 0.0 0.1 0.0 23 H py 0.1 0.0 0.3 0.0 0.1 0.1 24 H s 0.2 0.2 0.6 1.0 0.3 0.2 24 H pz 0.0 0.0 0.0 0.1 0.0 0.2 24 H px 0.2 0.0 0.0 0.0 0.1 0.0 24 H py 0.1 0.1 0.0 0.1 0.1 0.2 25 C s 0.1 0.4 0.2 0.3 0.4 0.1 25 C pz 0.0 0.2 0.3 0.3 0.1 0.4 25 C px 0.4 0.3 0.1 0.5 0.8 0.2 25 C py 2.5 0.6 0.3 0.0 0.2 1.0 25 C dz2 0.0 0.2 0.1 0.0 0.0 0.0 25 C dxz 0.2 0.0 0.3 0.0 0.2 0.0 25 C dyz 0.1 1.0 0.0 0.0 0.1 0.1 25 C dx2y2 0.4 0.4 0.0 0.1 0.2 0.0 25 C dxy 0.1 0.2 0.1 0.0 0.1 0.0 26 H s 0.3 0.1 0.1 0.4 0.2 0.6 26 H px 0.0 0.6 0.0 0.7 0.2 0.0 26 H py 0.1 0.1 0.0 0.1 0.2 0.6 27 H s 0.4 0.2 0.4 0.2 0.6 0.5 27 H pz 0.0 0.5 0.3 0.1 0.0 0.3 27 H px 0.0 0.2 0.1 0.0 0.5 0.0 27 H py 0.0 0.6 0.0 0.0 0.4 0.1 28 H s 0.1 0.0 0.2 0.7 0.0 0.1 28 H pz 0.0 0.1 0.0 0.0 0.1 0.2 28 H px 0.0 0.3 0.0 0.0 0.0 0.0 28 H py 1.9 0.5 0.5 0.0 0.0 0.0 29 C s 0.0 0.3 0.0 0.2 0.6 0.4 29 C pz 0.2 0.1 0.1 0.0 0.0 0.3 29 C px 0.3 0.0 1.0 0.9 0.0 0.1 29 C py 1.2 1.7 0.3 0.1 2.0 0.0 29 C dz2 0.1 0.4 0.0 0.0 0.2 0.0 29 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 29 C dyz 0.0 0.2 0.1 0.1 0.0 0.1 29 C dx2y2 0.1 0.7 0.3 0.0 0.3 0.1 29 C dxy 0.0 0.1 0.0 0.1 0.0 0.1 30 H s 0.2 0.3 0.1 0.1 0.0 0.0 30 H pz 0.1 0.3 0.0 0.0 0.2 0.1 30 H px 0.0 0.1 0.0 0.2 0.0 0.1 30 H py 0.0 0.1 0.1 0.0 0.0 0.1 31 H s 0.0 0.1 0.4 0.6 0.0 0.0 31 H px 0.0 0.2 0.4 0.0 0.1 0.0 31 H py 0.2 0.8 0.0 0.0 0.7 0.0 32 H s 0.1 0.1 0.0 0.0 0.0 0.2 32 H px 0.0 0.2 0.0 0.2 0.0 0.2 32 H py 0.1 0.9 0.5 0.0 0.1 0.3 33 H s 0.1 0.6 0.3 0.8 0.8 0.1 33 H pz 0.0 0.0 0.0 0.1 0.1 0.0 33 H px 0.2 0.0 0.0 0.0 0.3 0.0 34 F s 0.2 0.0 0.9 0.0 0.0 0.0 34 F pz 0.9 0.0 0.1 0.3 0.1 0.1 34 F px 1.1 0.1 1.2 0.1 0.1 0.0 34 F py 0.2 0.7 0.0 0.0 0.1 0.3 35 F s 1.3 0.0 0.3 0.0 0.1 0.2 35 F pz 0.3 0.0 0.3 0.0 0.0 0.2 35 F px 1.1 0.0 0.0 0.1 0.0 0.1 35 F py 0.0 0.0 0.1 0.0 0.0 1.2 35 F dxz 0.1 0.0 0.0 0.0 0.0 0.0 36 C s 1.9 0.1 0.8 0.0 6.3 0.5 36 C pz 0.0 1.8 0.3 0.3 1.0 0.2 36 C px 0.3 0.2 0.4 2.5 2.8 0.9 36 C py 0.0 0.1 0.0 0.7 3.9 0.3 36 C dz2 0.3 0.1 0.4 0.0 0.1 0.1 36 C dxz 0.0 0.5 0.0 0.0 0.1 0.2 36 C dyz 0.0 0.0 0.1 0.4 0.0 0.0 36 C dx2y2 0.0 0.0 0.0 0.5 0.0 0.0 36 C dxy 0.1 0.0 0.0 0.2 0.3 0.2 37 S s 0.0 0.1 0.0 0.1 0.3 0.5 37 S pz 6.4 11.1 2.5 1.7 0.0 0.2 37 S px 0.4 0.1 0.8 1.4 0.0 0.2 37 S py 0.1 0.2 1.6 2.0 1.3 0.7 37 S dz2 0.0 0.1 0.1 0.1 1.9 0.9 37 S dxz 0.6 3.8 0.2 0.0 0.2 1.5 37 S dyz 0.1 2.0 1.3 0.7 0.7 0.1 37 S dx2y2 2.4 1.7 0.1 6.6 1.7 0.5 37 S dxy 0.1 0.1 0.2 0.3 9.0 1.3 38 H s 0.0 0.0 0.1 0.1 0.2 0.1 38 H pz 0.0 0.2 0.0 0.1 0.0 0.2 38 H py 0.1 0.0 0.2 0.2 0.0 0.2 222 223 224 225 226 227 1.14065 1.15248 1.16419 1.17434 1.18312 1.21209 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.2 3.1 0.7 0.3 0.4 0.1 0 C pz 0.3 0.1 0.1 0.0 0.0 0.0 0 C px 0.8 0.5 5.6 5.5 2.4 2.8 0 C py 0.2 0.2 0.7 0.4 0.9 1.5 0 C dz2 0.2 0.0 0.1 0.2 0.4 0.0 0 C dxz 0.1 0.1 0.3 0.2 0.0 0.1 0 C dyz 0.2 0.0 0.0 0.1 0.0 0.0 0 C dxy 0.0 0.3 0.0 0.0 0.2 0.1 1 C s 0.1 2.2 0.6 2.3 0.3 0.1 1 C px 0.2 0.6 1.3 1.3 2.4 2.1 1 C py 0.5 0.6 1.6 1.0 3.9 2.3 1 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 1 C dxz 0.1 0.0 0.4 0.1 0.0 0.2 1 C dyz 0.2 0.0 0.1 0.4 0.0 0.0 1 C dx2y2 0.1 0.0 0.3 0.0 0.0 0.0 1 C dxy 0.1 0.1 0.2 0.1 0.2 0.0 2 C s 3.1 3.9 0.2 0.2 0.2 0.1 2 C pz 2.0 1.7 0.0 2.4 0.7 0.7 2 C px 1.5 0.1 1.1 2.5 2.2 0.3 2 C py 1.0 1.9 0.8 1.0 0.1 0.9 2 C dz2 0.0 0.3 0.0 0.0 0.0 0.3 2 C dxz 0.2 0.0 0.5 0.0 0.1 0.8 2 C dyz 0.4 0.0 0.0 0.4 0.0 0.0 2 C dx2y2 0.4 0.0 0.1 0.1 0.3 0.0 2 C dxy 0.1 0.0 0.0 0.1 0.0 0.1 3 C s 0.1 0.0 2.2 4.1 0.0 1.7 3 C pz 0.4 0.0 0.1 0.4 1.1 3.9 3 C px 0.0 0.2 0.6 1.7 0.2 0.4 3 C py 0.9 0.2 0.1 0.4 0.1 0.3 3 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 3 C dxz 0.1 0.3 0.1 0.1 0.0 0.4 3 C dyz 0.5 0.0 0.0 0.1 0.0 0.3 3 C dx2y2 0.4 0.1 0.4 0.1 0.1 0.0 3 C dxy 0.1 0.0 0.1 0.2 0.1 0.0 4 S s 0.0 1.5 0.1 0.1 0.0 0.3 4 S pz 8.9 3.3 7.1 0.2 0.3 3.7 4 S px 2.0 1.8 1.2 1.1 0.0 0.1 4 S py 0.1 0.5 0.5 0.1 0.6 0.0 4 S dz2 1.0 4.3 0.5 0.1 0.0 0.1 4 S dxz 0.2 0.1 3.3 0.1 0.3 4.4 4 S dyz 0.0 0.0 0.0 0.2 0.1 1.0 4 S dx2y2 0.0 8.8 0.0 1.6 0.8 0.1 4 S dxy 1.4 0.4 1.4 0.4 2.3 0.6 5 H s 0.0 0.4 0.2 0.2 0.1 0.1 5 H pz 0.3 0.0 0.5 0.3 0.1 0.1 5 H px 0.0 0.0 0.3 0.1 1.4 1.3 5 H py 0.0 0.2 0.1 0.2 0.8 0.7 6 C s 0.1 0.1 2.6 0.2 0.2 1.9 6 C pz 0.2 0.3 2.5 0.0 0.0 5.7 6 C px 2.5 0.7 0.2 0.6 1.1 0.4 6 C py 2.3 0.8 0.0 0.3 0.9 1.3 6 C dz2 0.1 0.0 0.2 0.1 0.0 0.3 6 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 6 C dx2y2 0.5 0.0 0.1 0.1 0.2 0.0 6 C dxy 0.0 0.1 0.0 0.0 0.2 0.2 7 C s 1.3 1.0 2.2 2.0 1.0 0.7 7 C pz 0.0 0.2 0.0 0.0 0.1 0.0 7 C px 3.2 1.0 1.5 0.4 2.9 2.3 7 C py 1.4 6.6 0.2 2.4 3.2 0.3 7 C dz2 0.1 0.2 0.0 0.0 0.3 0.0 7 C dxz 0.0 0.0 0.1 0.0 0.0 0.1 7 C dyz 0.0 0.0 0.2 0.1 0.0 0.3 7 C dx2y2 0.1 0.1 0.2 0.1 0.2 0.0 7 C dxy 0.1 0.1 0.2 0.0 0.2 0.2 8 C s 0.5 2.3 2.9 1.5 1.8 2.6 8 C pz 0.2 0.1 3.1 0.7 0.0 0.8 8 C px 0.3 0.3 0.6 0.3 0.9 1.1 8 C py 0.3 0.6 0.7 0.4 0.7 0.2 8 C dz2 0.0 0.0 0.3 0.0 0.0 0.1 8 C dxz 0.1 0.0 0.2 0.0 0.0 0.5 8 C dyz 0.0 0.0 0.0 0.0 0.2 0.0 8 C dx2y2 0.2 0.1 0.2 0.0 0.4 0.0 8 C dxy 0.2 0.2 0.1 0.1 0.1 0.0 9 C s 0.1 0.1 0.4 1.1 0.4 3.0 9 C pz 0.2 0.1 1.7 0.3 0.1 2.3 9 C px 1.0 0.7 0.3 0.2 0.4 0.3 9 C py 1.7 0.9 0.1 1.7 5.8 0.2 9 C dz2 0.2 0.2 0.0 0.0 0.1 0.2 9 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 9 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 9 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 9 C dxy 0.0 0.0 0.0 0.2 0.0 0.1 10 C s 0.5 1.0 0.0 0.0 0.4 0.5 10 C pz 0.3 0.5 0.0 1.4 0.2 0.0 10 C px 0.7 0.2 2.8 0.5 0.2 0.2 10 C py 2.1 1.5 0.2 4.0 1.0 2.2 10 C dz2 0.0 0.0 0.1 0.1 0.0 0.1 10 C dxz 0.0 0.0 0.0 0.0 0.1 0.0 10 C dyz 0.0 0.0 0.1 0.0 0.1 0.1 10 C dx2y2 0.4 0.0 0.0 0.0 0.0 0.1 10 C dxy 0.4 0.0 0.0 0.0 0.1 0.0 11 C s 0.0 0.0 0.3 1.4 1.2 0.1 11 C pz 0.5 0.0 0.2 0.1 0.1 0.0 11 C px 0.4 0.0 0.1 0.4 0.0 0.2 11 C py 0.5 0.0 0.4 0.2 1.9 0.1 11 C dz2 0.1 0.0 0.0 0.0 0.3 0.0 11 C dx2y2 0.6 0.0 0.2 0.1 0.1 0.1 11 C dxy 0.1 0.0 0.0 0.0 0.5 0.0 12 C s 0.7 0.1 0.6 0.0 0.0 1.8 12 C pz 0.4 0.0 0.0 0.2 0.0 0.2 12 C px 0.6 0.0 0.1 0.1 0.2 1.9 12 C py 0.3 0.0 0.2 0.0 0.0 0.1 12 C dz2 0.1 0.0 0.0 0.0 0.0 0.1 12 C dxz 0.6 0.1 0.2 0.1 0.1 0.4 12 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 12 C dx2y2 1.0 0.0 0.3 0.3 0.2 0.0 13 C s 1.3 0.1 0.0 0.0 0.4 1.0 13 C pz 0.1 0.0 0.2 0.1 0.3 0.0 13 C px 0.6 0.0 0.3 0.6 0.4 0.7 13 C py 1.2 0.1 0.3 0.4 1.0 0.1 13 C dz2 0.0 0.0 0.0 0.0 0.6 0.0 13 C dxz 0.2 0.1 0.0 0.1 0.2 0.0 13 C dx2y2 1.0 0.0 0.1 0.4 0.1 0.0 13 C dxy 0.3 0.0 0.1 0.0 0.1 0.4 14 F s 1.0 0.0 0.1 0.1 1.0 0.0 14 F pz 0.5 0.0 0.1 0.0 0.6 0.0 14 F px 0.1 0.3 0.1 0.0 0.0 0.1 14 F py 0.1 0.0 0.1 0.1 0.0 0.2 15 F s 1.3 0.1 0.0 0.4 0.0 0.0 15 F pz 0.1 0.0 0.0 0.6 0.1 0.1 15 F px 0.0 0.1 0.0 0.3 0.4 0.0 15 F py 1.6 0.2 0.0 0.1 0.1 0.2 16 F s 0.4 0.0 0.2 0.1 0.1 0.3 16 F pz 0.2 0.0 0.0 0.1 0.2 0.6 16 F px 0.0 0.1 0.0 0.0 0.0 0.1 16 F py 0.3 0.0 0.2 0.4 0.2 0.0 17 F s 0.0 0.0 0.4 0.0 0.7 0.1 17 F pz 0.0 0.0 0.1 0.2 1.0 0.3 17 F px 0.1 0.1 0.0 0.1 0.0 0.1 17 F py 0.2 0.0 0.1 0.9 0.2 0.0 18 C s 0.2 1.0 4.6 2.6 0.1 0.1 18 C px 0.1 0.0 0.0 2.3 1.1 0.1 18 C py 0.0 0.5 0.7 0.1 0.3 0.0 18 C dxz 0.1 0.0 0.0 0.1 0.0 0.3 18 C dx2y2 0.1 0.2 0.0 0.8 0.9 0.0 18 C dxy 0.1 0.0 0.0 0.4 0.7 0.1 19 H s 0.1 0.0 0.6 1.3 0.2 0.0 19 H pz 0.1 0.0 0.0 0.1 0.0 0.3 19 H px 0.0 0.0 0.0 0.3 0.1 0.0 19 H py 0.3 0.3 0.0 1.3 1.3 0.0 20 H s 0.0 0.1 0.9 0.5 0.0 0.0 20 H pz 0.1 0.1 0.0 0.2 0.3 0.0 20 H px 0.0 0.0 0.1 0.2 0.0 0.3 20 H py 0.2 0.0 0.0 0.6 0.1 0.0 21 C s 3.8 6.7 0.1 0.9 4.7 0.3 21 C px 0.1 0.4 0.3 0.8 0.7 0.3 21 C py 0.6 2.4 0.2 0.0 0.5 0.0 21 C dz2 0.0 0.0 0.0 0.1 0.0 0.0 21 C dyz 0.5 0.1 0.0 0.2 0.0 0.0 21 C dx2y2 0.0 1.1 0.3 0.2 0.1 0.5 21 C dxy 0.0 0.1 0.1 0.2 0.1 0.1 22 H s 1.1 2.2 0.2 0.0 0.3 0.0 22 H pz 0.3 0.1 0.0 0.1 0.0 0.0 22 H px 0.1 1.4 0.5 0.5 0.1 0.4 22 H py 0.1 0.0 0.0 0.2 0.1 0.1 23 H s 0.8 1.0 0.0 0.1 0.8 0.1 23 H pz 0.0 0.0 0.1 0.2 0.2 0.1 23 H px 0.0 0.3 0.1 0.0 0.0 0.0 23 H py 0.4 0.0 0.0 0.5 0.0 0.0 24 H s 0.8 1.1 0.0 0.1 0.9 0.1 24 H pz 0.1 0.0 0.0 0.1 0.2 0.2 24 H px 0.1 0.3 0.1 0.1 0.0 0.0 24 H py 0.2 0.5 0.2 0.0 0.0 0.0 25 C s 0.0 0.9 0.7 0.0 0.2 0.1 25 C pz 0.4 0.0 0.8 0.0 0.0 0.4 25 C px 0.1 0.1 0.2 0.0 0.1 0.4 25 C py 1.8 0.7 0.8 1.1 0.0 0.1 25 C dz2 0.0 0.0 0.1 0.0 0.0 0.1 25 C dxz 0.1 0.1 0.1 0.1 0.1 0.9 25 C dx2y2 0.3 0.0 0.0 0.0 0.0 0.3 25 C dxy 0.1 0.1 0.1 0.1 0.0 0.1 26 H s 0.0 0.0 0.1 0.0 0.0 0.2 26 H px 0.2 0.0 0.0 0.0 0.0 0.3 26 H py 0.3 0.0 0.2 0.0 0.0 1.6 27 H s 0.4 0.1 0.7 0.0 0.3 0.2 27 H pz 0.4 0.0 0.1 0.1 0.1 0.1 27 H px 0.1 0.2 0.4 0.2 0.0 0.2 27 H py 0.1 0.1 0.0 0.2 0.0 0.0 28 H s 0.0 0.0 0.1 0.0 0.0 0.1 28 H pz 0.0 0.1 0.0 0.2 0.3 0.3 28 H px 0.0 0.0 0.0 0.0 0.0 0.2 28 H py 0.5 0.0 0.1 0.3 0.1 0.0 29 C s 0.2 0.1 0.1 0.1 0.0 0.4 29 C pz 0.1 0.0 0.7 0.5 0.1 0.2 29 C px 0.6 0.3 0.6 0.1 0.1 1.0 29 C py 0.6 0.3 0.1 0.0 0.1 0.1 29 C dz2 0.1 0.0 0.0 0.1 0.0 0.1 29 C dxz 0.0 0.2 0.0 0.0 0.1 0.4 29 C dyz 0.2 0.0 0.0 0.0 0.0 0.2 29 C dx2y2 0.1 0.0 0.0 0.1 0.0 0.0 29 C dxy 0.1 0.1 0.1 0.1 0.0 0.4 30 H s 0.0 0.0 0.6 0.3 0.1 0.1 30 H pz 0.1 0.0 0.3 0.5 0.1 0.1 30 H px 0.0 0.3 0.3 0.1 0.0 1.7 30 H py 0.2 0.0 0.0 0.1 0.0 0.1 31 H s 0.1 0.1 0.0 0.1 0.2 0.1 31 H pz 0.1 0.0 0.0 0.0 0.0 0.0 31 H py 0.3 0.8 0.3 0.0 0.0 0.1 32 H s 0.0 0.2 0.1 0.0 0.0 0.1 32 H px 0.3 0.0 0.0 0.0 0.0 0.0 32 H py 0.2 0.0 0.0 0.0 0.1 0.0 33 H s 0.0 0.1 0.8 0.6 0.0 0.0 33 H pz 0.0 0.1 0.1 0.0 0.2 0.0 33 H px 0.0 0.1 0.0 0.0 0.1 0.1 33 H py 0.2 0.1 0.1 0.5 0.4 0.0 34 F s 0.5 0.0 0.0 0.1 0.0 0.1 34 F pz 0.7 0.1 0.4 0.0 0.0 0.6 34 F px 1.9 0.0 0.2 0.5 0.1 0.9 35 F s 1.1 0.1 0.3 0.1 0.0 1.6 35 F pz 0.9 0.1 0.3 0.3 0.1 1.3 35 F px 0.4 0.0 0.1 0.1 0.0 0.1 35 F py 0.5 0.0 0.1 0.0 0.6 0.1 36 C s 2.0 0.6 0.1 4.3 0.8 0.2 36 C pz 0.1 0.4 0.7 0.1 0.1 0.7 36 C px 0.6 0.5 3.8 1.4 0.7 0.4 36 C py 1.3 8.7 0.4 0.1 4.3 2.4 36 C dz2 0.0 0.1 0.1 0.1 0.0 0.0 36 C dxz 0.1 0.0 0.0 0.0 0.0 0.6 36 C dyz 0.1 0.0 0.6 0.1 0.1 0.0 36 C dx2y2 0.1 0.3 0.1 0.3 0.2 0.0 36 C dxy 0.3 0.1 0.2 0.0 0.0 0.1 37 S s 0.2 0.0 0.1 0.9 0.4 0.2 37 S pz 0.2 0.2 2.6 0.4 0.3 0.3 37 S px 0.0 0.1 0.0 0.1 0.4 0.7 37 S py 0.0 0.1 1.4 1.1 0.2 0.3 37 S dz2 0.1 0.0 0.1 2.0 1.0 0.0 37 S dxz 0.0 0.1 0.1 0.3 0.0 0.7 37 S dyz 0.3 0.6 4.6 0.0 0.1 2.0 37 S dx2y2 1.8 0.0 1.1 0.0 2.4 0.1 37 S dxy 0.1 0.0 0.2 7.9 7.9 0.1 38 H s 0.2 0.6 0.2 0.5 0.1 0.0 38 H pz 0.0 0.2 0.1 0.0 0.0 0.4 38 H px 0.0 0.2 0.0 0.1 0.0 0.0 38 H py 0.0 0.8 0.1 0.0 2.4 0.8 228 229 230 231 232 233 1.22823 1.24077 1.24508 1.28038 1.30677 1.30807 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.6 0.1 0.2 0.0 1.4 1.6 0 C px 0.5 0.8 0.1 1.0 0.3 0.6 0 C py 2.6 0.4 0.4 0.0 0.9 1.9 0 C dz2 0.0 0.1 0.0 0.3 0.2 0.0 0 C dxz 0.4 0.1 0.0 0.0 0.0 0.5 0 C dyz 0.1 0.2 0.3 0.1 0.3 0.0 0 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.7 0 C dxy 0.0 0.1 0.0 0.0 0.0 0.2 1 C s 0.2 0.2 0.1 0.0 0.8 0.5 1 C px 0.9 0.2 0.1 0.8 3.5 4.9 1 C py 0.7 0.4 0.1 2.1 2.1 5.1 1 C dz2 0.0 0.0 0.0 0.0 0.0 0.3 1 C dxz 0.6 0.1 0.0 0.0 0.0 0.2 1 C dyz 0.0 0.0 0.1 0.0 1.3 0.3 1 C dx2y2 0.0 0.1 0.0 0.1 0.3 0.1 1 C dxy 0.0 0.0 0.0 0.2 0.5 2.1 2 C s 0.5 0.7 5.2 2.7 1.6 0.1 2 C pz 0.5 0.0 0.2 1.2 0.2 0.9 2 C px 0.4 0.4 0.6 2.6 0.4 3.9 2 C py 0.3 0.4 0.5 3.5 4.3 0.1 2 C dz2 0.4 0.1 0.5 0.1 0.3 0.1 2 C dxz 0.1 0.0 0.1 0.2 0.1 0.5 2 C dyz 0.2 0.0 0.1 0.5 1.6 0.7 2 C dx2y2 0.2 0.3 0.2 0.3 0.6 0.0 2 C dxy 0.2 0.0 0.0 0.1 0.0 0.0 3 C s 3.6 3.8 2.1 6.6 3.8 2.6 3 C pz 0.9 0.1 0.7 0.6 1.6 0.4 3 C px 2.5 1.5 0.2 0.1 0.2 0.0 3 C py 0.2 2.3 0.2 1.9 0.2 0.5 3 C dz2 0.0 0.1 0.0 0.3 0.0 0.0 3 C dxz 0.1 0.0 0.0 0.1 0.0 0.5 3 C dyz 0.3 0.3 0.1 0.1 1.0 0.1 3 C dx2y2 0.1 0.0 0.0 2.1 0.7 0.0 3 C dxy 0.7 0.0 0.0 0.1 0.0 0.4 4 S s 0.8 0.6 0.1 0.5 0.9 0.4 4 S pz 1.3 0.0 2.4 0.5 2.7 2.4 4 S px 0.2 0.2 0.2 0.6 0.4 0.1 4 S py 0.7 0.3 0.8 2.2 4.0 0.0 4 S dz2 0.2 0.2 0.0 4.4 0.1 0.6 4 S dxz 5.5 0.6 2.4 0.1 1.2 0.8 4 S dyz 1.9 0.4 1.0 0.0 3.2 0.7 4 S dx2y2 0.2 9.0 1.1 0.3 0.3 3.9 4 S dxy 1.5 0.0 0.4 0.2 1.1 0.0 5 H s 0.0 0.0 0.0 0.9 2.0 0.6 5 H pz 0.2 0.0 0.0 0.0 0.4 0.0 5 H px 0.5 0.2 0.1 0.0 0.1 0.1 5 H py 0.3 0.3 0.2 0.2 0.0 0.0 6 C s 4.0 1.7 0.1 0.3 1.7 0.8 6 C pz 1.0 7.4 0.2 0.9 0.3 1.4 6 C px 0.7 0.5 0.1 1.8 0.1 1.9 6 C py 0.5 0.1 0.3 2.2 0.6 0.1 6 C dz2 0.8 0.1 0.1 0.5 0.2 0.0 6 C dxz 0.0 0.0 0.1 0.0 0.2 0.9 6 C dyz 0.2 0.2 0.1 0.4 0.1 0.0 6 C dx2y2 0.0 0.1 0.2 0.6 0.0 0.0 6 C dxy 0.1 0.0 0.0 0.3 0.0 0.1 7 C s 0.2 1.8 0.5 0.2 0.1 0.2 7 C pz 0.3 0.0 0.1 0.1 0.1 0.0 7 C px 0.7 0.4 2.6 0.4 0.7 0.3 7 C py 2.4 1.4 0.8 0.6 0.1 0.1 7 C dz2 0.0 0.0 0.1 0.2 0.0 0.1 7 C dyz 0.0 0.0 0.1 0.5 0.0 0.7 7 C dx2y2 0.1 0.0 0.0 0.0 0.1 0.0 7 C dxy 0.0 0.0 0.1 0.4 0.1 0.1 8 C s 0.1 4.4 4.7 2.7 2.9 0.1 8 C pz 0.4 0.0 0.1 0.2 2.9 0.0 8 C px 0.7 5.3 0.3 1.0 0.5 0.0 8 C py 1.2 0.1 0.1 0.2 0.9 0.0 8 C dz2 0.0 0.0 0.0 0.3 0.2 0.0 8 C dxz 1.2 0.2 0.0 0.2 0.0 0.7 8 C dyz 0.2 0.0 0.0 1.3 0.2 0.0 8 C dx2y2 0.0 0.9 0.0 0.8 0.1 0.0 8 C dxy 0.0 0.0 0.0 0.6 0.0 0.1 9 C s 0.4 0.1 3.1 0.4 0.2 0.0 9 C pz 0.8 1.4 1.7 0.0 0.3 0.1 9 C px 1.9 0.3 0.7 0.5 0.1 0.8 9 C py 1.7 0.2 2.1 0.1 0.2 1.2 9 C dz2 0.0 0.1 0.2 0.2 0.0 0.1 9 C dxz 0.3 0.1 0.1 0.5 0.0 0.9 9 C dyz 0.0 0.0 0.2 0.3 0.1 0.0 9 C dx2y2 0.1 0.0 0.2 0.0 0.0 0.1 9 C dxy 0.0 0.0 0.1 0.0 0.0 0.1 10 C s 1.1 0.6 5.0 0.9 0.5 0.8 10 C pz 0.6 0.4 2.2 1.1 0.0 0.1 10 C px 0.8 0.3 2.8 0.2 0.4 2.3 10 C py 1.6 0.0 0.0 0.4 0.7 1.0 10 C dxz 0.0 0.0 0.2 1.2 0.0 0.0 10 C dyz 0.0 0.0 0.0 0.3 0.0 0.1 10 C dx2y2 0.0 0.0 0.0 0.3 0.1 0.1 10 C dxy 0.0 0.0 0.8 0.4 0.0 0.0 11 C s 0.8 0.1 0.9 0.1 0.1 0.2 11 C pz 0.1 0.0 0.2 0.4 0.1 0.0 11 C px 0.0 0.0 0.1 0.5 0.1 0.1 11 C py 0.3 0.0 0.0 0.7 0.2 0.0 11 C dz2 0.0 0.0 0.0 0.2 0.1 0.3 11 C dxz 0.2 0.2 0.0 0.3 0.0 0.9 11 C dyz 0.0 0.0 0.3 0.0 0.0 0.0 11 C dx2y2 0.0 0.0 0.2 0.1 0.0 0.4 11 C dxy 0.0 0.1 1.0 0.4 0.1 0.0 12 C s 0.0 0.5 0.1 0.1 0.0 0.1 12 C pz 0.1 0.0 0.0 0.3 0.1 0.1 12 C px 0.0 0.4 0.2 0.2 0.2 0.2 12 C py 0.4 0.1 0.1 0.0 0.2 0.0 12 C dxz 0.0 0.1 0.0 0.6 0.0 0.4 12 C dyz 0.0 0.0 0.1 0.0 0.0 0.1 12 C dx2y2 0.1 0.0 0.1 0.5 0.2 0.5 13 C s 0.4 0.0 1.1 0.2 0.7 0.0 13 C pz 0.2 0.0 0.2 0.3 0.1 0.1 13 C px 0.2 0.1 0.2 0.1 1.7 1.0 13 C py 0.5 0.0 0.3 0.4 0.4 0.7 13 C dz2 0.2 0.0 0.0 0.0 0.2 0.0 13 C dxz 0.0 0.1 0.0 0.9 0.0 0.0 13 C dyz 0.0 0.0 0.1 0.0 0.0 0.1 13 C dx2y2 0.1 0.0 0.1 0.1 0.3 0.1 13 C dxy 0.0 0.1 0.0 0.0 0.9 0.3 14 F s 0.9 0.0 0.1 0.2 0.2 0.3 14 F pz 1.1 0.2 0.2 0.7 0.3 0.4 14 F px 1.0 0.5 0.3 0.1 0.2 0.7 14 F py 0.0 0.0 0.6 0.1 0.2 0.1 14 F dyz 0.0 0.0 0.1 0.0 0.0 0.0 15 F s 0.1 0.0 0.2 0.1 0.0 0.0 15 F pz 0.0 0.0 1.8 0.2 0.1 0.9 15 F px 0.1 0.2 0.1 0.1 0.0 0.1 15 F py 0.0 0.0 0.1 0.0 0.1 0.0 16 F s 0.2 0.0 0.6 0.7 0.1 0.0 16 F pz 0.1 0.0 1.8 1.1 0.5 0.2 16 F px 0.1 0.1 0.1 0.0 1.0 0.3 16 F py 0.3 0.2 0.0 0.4 0.1 0.0 17 F s 0.7 0.2 0.0 0.5 0.9 0.0 17 F pz 1.0 0.0 0.0 0.2 1.0 0.0 17 F px 1.2 0.2 0.6 1.0 0.7 0.5 17 F py 0.0 0.2 0.2 0.5 0.0 0.0 18 C s 3.7 5.6 0.3 0.6 0.0 0.1 18 C pz 0.0 0.0 0.0 0.1 0.0 0.0 18 C px 0.0 0.3 0.0 0.1 0.0 0.0 18 C py 0.6 0.5 0.0 0.0 0.0 0.0 18 C dxz 0.0 0.1 0.0 0.4 0.0 0.8 18 C dyz 0.0 0.0 0.0 0.1 0.0 0.2 18 C dx2y2 0.2 0.0 0.0 0.0 0.1 0.0 18 C dxy 0.0 0.0 0.1 0.1 0.1 0.0 19 H s 0.4 0.5 0.0 0.0 0.0 0.0 19 H pz 0.0 0.1 0.0 0.1 0.0 0.4 19 H py 0.3 0.0 0.1 0.1 0.1 0.0 20 H s 0.5 0.8 0.0 0.0 0.0 0.0 20 H pz 0.1 0.1 0.0 0.0 0.0 0.0 20 H px 0.0 0.0 0.1 0.2 0.0 0.4 21 C s 0.8 0.1 0.2 1.4 1.6 2.3 21 C pz 0.1 0.0 0.0 0.0 0.0 0.1 21 C px 0.2 0.4 0.0 0.1 0.1 0.4 21 C py 0.1 0.2 0.0 0.2 0.5 0.1 21 C dyz 0.4 0.2 0.2 0.0 0.1 0.3 21 C dx2y2 0.5 0.4 0.0 0.0 0.0 0.1 21 C dxy 0.0 0.1 0.0 0.0 0.1 0.1 22 H s 0.1 0.0 0.0 0.1 0.1 0.0 22 H pz 0.1 0.1 0.1 0.0 0.1 0.1 22 H px 0.6 0.4 0.0 0.1 0.2 0.1 22 H py 0.1 0.1 0.0 0.0 0.1 0.0 23 H s 0.1 0.0 0.0 0.2 0.4 0.1 23 H pz 0.0 0.1 0.0 0.0 0.0 0.0 23 H py 0.2 0.5 0.0 0.0 0.4 0.1 24 H s 0.0 0.0 0.0 0.2 0.3 0.2 24 H py 0.5 0.0 0.1 0.0 0.1 0.4 25 C s 0.4 0.1 8.4 0.5 0.3 0.8 25 C pz 0.2 0.1 0.9 0.6 0.2 0.2 25 C px 0.1 1.6 0.3 0.1 0.0 0.3 25 C py 0.1 0.0 0.1 0.2 0.0 0.2 25 C dxz 0.8 0.0 0.0 0.5 0.0 0.4 25 C dyz 0.1 0.1 0.1 0.4 0.2 0.1 25 C dx2y2 0.1 0.0 0.0 0.1 0.0 0.0 26 H s 0.6 0.1 0.4 0.2 0.1 0.5 26 H pz 0.0 0.1 0.1 0.2 0.0 0.4 26 H px 0.0 0.7 0.0 0.1 0.1 0.1 26 H py 0.3 0.7 0.2 0.1 0.0 0.0 27 H s 0.2 0.0 2.6 0.1 0.0 0.2 27 H pz 0.0 0.1 0.1 0.0 0.1 0.0 27 H px 0.5 0.2 0.0 0.0 0.0 0.0 27 H py 0.0 0.0 0.2 0.3 0.0 0.0 28 H s 0.2 0.9 3.1 0.4 0.0 0.0 28 H pz 0.2 0.5 0.1 0.1 0.1 0.1 28 H px 0.0 0.1 0.1 0.4 0.2 0.0 28 H py 0.1 0.3 0.3 0.1 0.3 0.4 29 C s 1.6 1.2 0.8 1.2 5.6 5.9 29 C pz 0.1 0.1 0.3 0.3 0.4 2.0 29 C px 0.6 0.0 1.0 0.0 0.5 0.0 29 C py 0.9 0.8 0.6 0.9 0.1 0.7 29 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 29 C dxz 0.2 0.3 0.0 0.1 0.4 0.1 29 C dyz 0.2 0.3 0.1 0.0 0.2 0.4 30 H s 0.2 0.3 0.1 0.9 0.6 1.1 30 H pz 0.0 0.0 0.0 0.4 0.0 1.3 30 H px 0.0 0.1 0.5 0.2 0.0 0.1 30 H py 0.4 0.3 0.1 0.0 0.0 0.2 31 H s 0.0 0.0 0.3 0.2 1.7 1.3 31 H pz 0.0 0.1 0.1 0.0 0.0 0.1 31 H px 0.2 0.0 0.0 0.0 0.8 0.2 31 H py 0.0 0.0 0.0 0.4 0.0 0.0 32 H s 0.3 0.2 0.0 0.0 1.9 1.0 32 H pz 0.0 0.1 0.0 0.1 1.2 0.0 32 H px 0.3 0.0 0.0 0.0 0.1 0.1 32 H py 0.1 0.0 0.1 0.2 0.0 0.1 33 H s 0.4 0.9 0.0 0.0 0.0 0.0 33 H pz 0.2 0.1 0.1 0.0 0.0 0.0 33 H px 0.1 0.1 0.0 0.3 0.0 0.4 33 H py 0.1 0.1 0.0 0.1 0.0 0.1 34 F s 0.0 0.0 0.1 0.3 0.0 0.2 34 F pz 0.0 0.3 0.1 1.7 0.0 0.9 34 F px 0.2 0.1 0.2 0.3 0.3 0.2 34 F py 0.2 0.1 0.1 0.0 0.1 0.3 35 F s 0.0 0.2 0.0 0.0 0.2 0.0 35 F pz 0.0 0.2 0.0 0.1 0.6 0.0 35 F px 0.1 0.1 0.5 1.1 0.0 0.5 35 F py 0.6 0.1 0.6 0.0 0.0 0.2 35 F dxy 0.0 0.0 0.1 0.0 0.0 0.0 36 C s 0.5 3.4 4.1 0.0 0.1 0.7 36 C pz 0.1 0.2 0.5 0.1 0.3 0.1 36 C px 2.3 2.0 0.5 1.0 0.9 0.4 36 C py 2.9 1.7 0.4 1.3 0.0 0.0 36 C dz2 0.4 1.0 0.2 0.0 0.0 0.0 36 C dxz 0.2 0.0 0.1 0.1 0.0 0.4 36 C dyz 0.0 0.0 0.0 1.2 0.2 0.3 36 C dx2y2 0.3 0.2 0.1 0.4 0.1 0.2 36 C dxy 0.2 0.2 0.0 0.0 0.0 0.0 37 S s 0.3 0.2 0.6 0.3 0.3 0.4 37 S pz 1.3 1.7 0.3 0.5 0.1 0.1 37 S px 0.1 0.5 0.5 0.3 0.0 0.0 37 S py 0.0 0.2 0.4 0.0 1.8 1.3 37 S dz2 0.5 1.8 0.3 0.2 0.6 0.3 37 S dxz 0.8 0.0 0.0 0.0 0.0 0.1 37 S dyz 0.7 2.7 0.8 2.6 0.3 0.3 37 S dx2y2 0.2 0.8 0.8 0.0 1.8 0.2 37 S dxy 0.0 0.1 0.4 0.1 0.3 1.8 38 H s 0.3 0.0 0.8 0.0 0.7 0.0 38 H pz 0.1 0.0 0.4 0.1 0.1 0.3 38 H px 0.0 0.2 0.0 0.0 0.0 0.1 38 H py 1.0 3.0 0.0 0.1 0.2 0.0 234 235 236 237 238 239 1.33026 1.34302 1.37071 1.37837 1.38230 1.39138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.0 0.6 0.6 0.1 0.2 0 C pz 0.0 0.4 0.0 0.1 0.0 0.0 0 C px 0.2 0.3 0.1 0.4 0.0 0.0 0 C py 0.4 1.0 0.0 1.8 0.1 0.5 0 C dz2 0.0 0.8 0.0 0.0 0.2 0.1 0 C dxz 0.1 1.3 0.2 0.5 0.2 0.3 0 C dyz 0.1 0.7 0.1 1.0 0.2 0.2 0 C dxy 0.0 0.0 0.0 0.5 0.0 0.0 1 C s 0.2 0.3 0.3 0.0 0.1 0.0 1 C pz 0.0 0.1 0.1 0.4 0.1 0.0 1 C px 0.0 1.8 2.4 0.2 0.5 0.1 1 C py 0.4 1.4 0.4 0.2 0.1 0.0 1 C dz2 0.0 0.0 0.0 0.1 0.1 0.0 1 C dxz 0.2 2.1 0.3 0.9 0.4 0.4 1 C dyz 0.3 0.5 0.1 1.4 0.1 0.1 1 C dxy 0.1 0.1 0.6 0.0 0.3 0.1 2 C s 0.3 0.9 0.9 1.2 0.2 0.4 2 C pz 0.1 0.0 0.2 0.1 0.1 0.1 2 C px 0.3 6.0 0.1 1.2 0.3 1.5 2 C py 0.7 0.9 0.6 0.0 1.0 0.0 2 C dz2 0.0 0.0 0.0 0.7 0.1 0.1 2 C dxz 0.0 0.5 0.1 0.6 0.1 0.4 2 C dyz 0.2 0.2 0.2 0.3 0.0 0.0 2 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.1 2 C dxy 0.1 0.3 0.0 0.1 0.0 0.2 3 C s 0.6 0.5 0.2 0.4 1.2 0.3 3 C pz 0.5 0.6 0.2 0.6 0.2 0.1 3 C px 4.8 0.1 1.4 1.2 0.0 0.3 3 C py 0.1 0.8 0.0 0.5 0.1 0.2 3 C dz2 0.3 0.2 0.0 0.0 0.1 0.0 3 C dxz 0.4 0.1 0.3 0.2 0.7 1.4 3 C dyz 0.1 0.0 0.4 0.0 0.0 0.1 3 C dx2y2 0.0 0.0 0.0 0.1 0.1 0.1 3 C dxy 0.2 0.0 0.8 0.2 0.3 0.0 4 S s 0.2 2.0 0.1 0.0 0.4 0.1 4 S pz 0.0 0.4 0.1 0.2 0.2 0.1 4 S px 0.8 4.5 0.1 0.1 1.2 0.1 4 S py 0.0 0.9 0.8 3.7 0.1 1.1 4 S dz2 2.3 1.7 0.0 0.1 0.9 0.6 4 S dxz 0.0 1.4 0.0 0.2 0.2 0.3 4 S dyz 0.4 0.0 0.0 0.1 0.5 0.4 4 S dx2y2 1.1 0.2 1.0 0.3 0.0 0.1 4 S dxy 0.0 0.1 0.1 3.8 0.3 0.4 5 H s 0.0 1.3 0.2 0.2 0.2 0.0 5 H pz 0.4 1.7 0.4 2.1 0.5 0.4 5 H px 0.2 0.0 0.1 0.3 0.0 0.0 5 H py 0.3 0.5 0.0 0.0 0.0 0.1 6 C s 1.1 0.4 0.3 0.5 0.6 0.5 6 C pz 0.2 0.4 0.0 0.2 0.1 0.3 6 C px 2.1 0.1 6.0 0.0 0.3 0.4 6 C py 0.6 4.7 0.1 0.1 0.2 0.6 6 C dz2 0.0 0.1 0.7 0.0 0.3 0.0 6 C dxz 0.0 0.1 0.1 0.0 0.2 0.2 6 C dyz 0.2 0.0 0.0 0.0 0.1 0.1 6 C dx2y2 0.6 0.4 0.0 0.0 0.4 0.0 6 C dxy 0.1 0.0 0.0 0.0 0.0 0.1 7 C s 0.8 0.1 0.1 0.1 0.0 0.8 7 C pz 0.0 0.1 0.2 0.1 0.0 0.5 7 C px 0.3 0.0 0.1 0.1 0.0 1.3 7 C py 0.3 0.0 0.2 0.0 0.2 0.1 7 C dz2 0.7 0.0 0.0 0.0 0.0 1.1 7 C dyz 0.1 0.3 0.3 0.2 0.2 1.5 7 C dx2y2 0.3 0.0 0.1 0.0 0.0 0.3 7 C dxy 0.2 0.0 0.1 0.0 0.0 0.0 8 C s 1.6 1.0 0.4 2.5 0.4 0.4 8 C pz 0.9 0.5 0.0 0.2 0.2 0.6 8 C px 0.7 0.1 0.9 1.1 0.1 0.0 8 C py 0.1 0.0 0.2 0.1 0.2 0.6 8 C dz2 0.1 0.2 0.0 0.1 0.1 0.1 8 C dxz 0.5 0.1 0.6 0.4 0.8 0.4 8 C dyz 0.2 0.0 0.0 0.0 0.0 0.0 8 C dx2y2 0.1 0.1 0.4 0.0 0.1 0.0 8 C dxy 0.0 0.1 1.4 0.0 0.8 0.2 9 C s 0.1 0.1 0.6 0.2 0.5 0.5 9 C pz 0.1 0.1 0.2 0.1 0.2 0.0 9 C px 1.1 0.2 6.4 0.3 0.8 1.5 9 C py 2.8 0.4 0.1 0.2 0.0 0.9 9 C dz2 0.3 0.0 0.1 0.0 0.1 0.0 9 C dxz 0.1 0.0 0.1 0.6 0.0 0.3 9 C dyz 0.1 0.4 0.1 1.0 0.0 0.0 9 C dx2y2 0.3 0.1 0.2 0.1 0.0 0.0 9 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 10 C s 0.0 1.5 0.3 0.2 0.1 0.2 10 C pz 0.0 0.2 0.1 0.2 0.0 0.0 10 C px 0.8 2.6 0.0 4.3 0.2 0.0 10 C py 0.4 1.4 2.2 0.8 0.2 0.9 10 C dz2 0.0 0.1 0.1 0.2 0.0 0.1 10 C dxz 0.0 0.5 0.0 0.1 0.1 0.8 10 C dyz 0.1 0.4 0.2 1.0 0.0 0.0 10 C dx2y2 0.2 0.2 0.1 0.1 0.0 0.0 11 C s 0.2 0.2 0.6 0.0 0.2 0.3 11 C pz 0.1 0.2 0.0 0.3 0.2 0.1 11 C px 0.2 0.1 0.3 0.1 0.0 0.0 11 C py 0.7 0.0 0.6 0.1 0.6 0.3 11 C dz2 0.0 0.1 0.0 0.5 0.4 0.9 11 C dxz 0.0 0.1 0.0 0.4 0.3 0.4 11 C dyz 0.3 0.1 0.3 0.8 0.3 0.1 11 C dx2y2 0.0 0.0 0.0 0.0 0.3 0.2 11 C dxy 0.3 0.0 0.4 0.0 0.2 0.4 12 C s 0.2 0.5 0.3 0.2 0.2 0.1 12 C pz 0.1 0.1 0.2 0.0 0.7 0.3 12 C px 0.4 0.7 0.4 0.0 0.3 0.1 12 C dz2 0.4 0.1 0.0 0.0 1.8 0.5 12 C dxz 0.0 0.2 0.3 0.1 1.4 1.3 12 C dyz 0.0 0.6 1.7 0.4 0.0 0.3 12 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.1 12 C dxy 0.0 0.2 0.5 0.3 0.0 0.0 13 C s 0.1 0.2 0.3 1.0 0.2 0.1 13 C pz 0.1 0.1 0.3 0.0 0.4 0.0 13 C px 0.1 0.2 0.0 0.0 0.0 0.0 13 C py 0.0 0.3 0.1 0.1 0.3 0.2 13 C dz2 0.4 0.1 1.2 0.0 0.1 0.0 13 C dxz 0.0 1.1 0.5 0.1 0.1 0.7 13 C dyz 0.0 0.0 0.6 0.2 1.3 0.0 13 C dx2y2 0.0 0.1 0.0 0.0 0.1 0.2 13 C dxy 0.0 0.1 0.5 0.0 0.1 0.1 14 F s 0.1 1.2 0.1 1.3 0.8 0.9 14 F pz 0.1 2.2 3.0 1.7 1.8 3.5 14 F px 0.3 0.7 0.2 0.5 0.1 0.2 14 F py 0.9 0.4 0.9 1.6 0.0 0.0 14 F dz2 0.0 0.0 0.0 0.1 0.0 0.1 15 F s 0.5 0.1 1.7 0.9 1.9 0.8 15 F pz 0.4 0.2 4.9 1.1 0.2 0.1 15 F px 0.0 0.0 0.0 0.3 0.1 0.9 15 F py 2.5 0.3 5.6 2.6 4.8 0.1 15 F dx2y2 0.2 0.0 0.1 0.1 0.0 0.0 16 F s 0.2 0.1 0.1 1.0 3.8 0.0 16 F pz 0.0 0.1 0.1 4.0 3.5 0.5 16 F px 0.2 2.7 1.1 0.0 0.0 0.0 16 F py 0.2 0.7 0.3 2.5 6.9 0.0 16 F dyz 0.0 0.0 0.0 0.1 0.2 0.0 16 F dx2y2 0.0 0.0 0.0 0.1 0.1 0.0 17 F s 0.9 0.4 1.4 0.4 0.5 0.0 17 F pz 1.7 1.3 5.9 2.9 1.0 0.4 17 F px 0.0 0.9 0.0 0.2 0.0 0.3 17 F py 0.1 0.0 0.6 0.0 0.9 0.0 17 F dz2 0.0 0.0 0.1 0.0 0.1 0.0 17 F dxz 0.0 0.0 0.1 0.0 0.0 0.0 18 C s 3.0 0.3 0.0 0.0 0.1 0.3 18 C pz 0.0 0.1 0.0 0.0 0.0 0.2 18 C px 0.6 0.0 0.0 0.1 0.0 0.6 18 C dxz 0.0 0.1 0.3 0.1 0.2 1.7 18 C dyz 0.0 0.1 0.1 0.0 0.0 0.6 18 C dx2y2 0.1 0.0 0.0 0.1 0.0 0.4 18 C dxy 0.0 0.0 0.0 0.1 0.0 0.2 19 H s 0.2 0.0 0.0 0.0 0.0 0.1 19 H pz 0.0 0.0 0.1 0.0 0.1 0.5 19 H py 0.1 0.1 0.1 0.1 0.0 0.5 20 H s 0.5 0.0 0.0 0.0 0.0 0.1 20 H px 0.1 0.1 0.2 0.0 0.2 0.4 21 C s 0.0 0.0 0.3 2.0 0.0 0.0 21 C pz 0.0 0.1 0.0 0.1 0.0 0.0 21 C dyz 0.2 2.6 0.5 2.6 1.0 0.9 22 H pz 0.1 0.8 0.1 0.8 0.3 0.3 22 H px 0.0 0.0 0.0 0.1 0.0 0.0 23 H s 0.0 0.0 0.0 0.2 0.0 0.0 23 H py 0.1 0.9 0.1 1.4 0.3 0.2 24 H s 0.0 0.0 0.0 0.1 0.0 0.0 24 H py 0.1 1.6 0.4 1.1 0.6 0.8 25 C s 0.1 4.2 0.0 1.6 0.0 1.0 25 C pz 0.1 1.5 0.0 0.0 0.0 0.0 25 C px 0.3 0.0 0.2 0.1 0.0 0.1 25 C py 0.0 0.0 0.1 0.0 0.3 0.0 25 C dxz 1.5 0.1 0.1 1.2 0.6 0.9 25 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 25 C dx2y2 0.0 0.0 0.1 0.1 0.1 0.0 26 H s 0.0 0.8 0.0 0.4 0.0 0.1 26 H pz 0.3 0.0 0.1 0.0 0.5 0.5 26 H px 0.0 0.2 0.1 0.0 0.0 0.0 26 H py 0.2 0.0 0.2 0.2 0.1 0.2 27 H s 0.1 0.5 0.3 0.2 0.1 0.1 27 H pz 0.2 0.0 0.0 0.0 0.0 0.0 27 H px 0.0 0.1 0.2 0.2 0.6 0.3 27 H py 0.0 0.0 0.0 0.2 0.0 0.0 28 H s 0.0 0.6 0.0 0.4 0.0 0.0 28 H pz 1.1 0.3 0.0 0.8 0.1 0.2 28 H py 0.5 0.0 0.1 0.0 0.0 0.0 29 C s 0.2 1.4 0.8 0.9 0.1 0.7 29 C pz 0.0 0.3 0.1 0.0 0.1 0.1 29 C px 0.6 0.1 0.1 0.6 0.0 0.5 29 C py 0.0 0.3 0.1 0.6 0.1 0.2 29 C dz2 0.0 0.0 0.0 0.1 0.1 0.0 29 C dxz 3.1 0.1 0.1 1.2 1.5 2.4 29 C dyz 0.0 0.3 0.2 0.5 0.4 0.4 29 C dx2y2 0.1 0.3 0.0 0.1 0.1 0.2 29 C dxy 0.2 0.0 0.0 0.0 0.1 0.0 30 H s 0.1 0.2 0.1 0.5 0.0 0.1 30 H pz 0.0 0.1 0.0 1.1 0.5 0.3 30 H px 0.8 0.1 0.2 0.0 0.4 0.1 30 H py 0.0 0.0 0.1 0.2 0.4 0.4 31 H s 0.2 0.0 0.0 0.2 0.0 0.1 31 H pz 0.5 0.0 0.1 0.0 1.0 1.5 31 H px 0.6 0.1 0.0 0.1 0.3 0.3 31 H py 0.0 0.2 0.0 0.0 0.0 0.2 32 H s 0.2 0.2 0.0 0.0 0.1 0.0 32 H pz 1.8 0.0 0.1 1.6 0.5 0.3 32 H px 0.0 0.4 0.0 0.6 0.0 0.0 32 H py 0.2 0.2 0.0 0.0 0.3 0.4 33 H s 0.4 0.0 0.0 0.0 0.0 0.1 33 H px 0.1 0.0 0.1 0.0 0.0 1.9 33 H py 0.0 0.1 0.1 0.1 0.0 0.5 34 F s 0.6 0.1 0.4 0.4 1.1 1.4 34 F pz 0.1 0.4 0.2 0.5 0.2 2.2 34 F px 1.8 0.2 2.5 1.5 2.3 4.1 34 F py 0.1 0.5 0.7 0.2 0.1 0.0 34 F dx2y2 0.0 0.0 0.0 0.1 0.0 0.1 35 F s 1.5 0.3 1.2 0.2 2.4 0.1 35 F pz 3.3 1.3 2.5 0.3 11.3 0.2 35 F px 0.4 1.0 0.2 0.0 2.3 2.6 35 F py 0.0 0.3 0.6 0.1 0.1 0.0 35 F dz2 0.1 0.1 0.0 0.0 0.6 0.0 36 C s 0.2 0.1 0.2 1.5 0.1 0.2 36 C pz 0.4 0.4 0.3 0.0 0.1 0.1 36 C px 3.2 1.2 0.3 0.7 0.0 0.0 36 C py 1.2 0.0 0.3 0.1 0.1 0.3 36 C dz2 0.1 0.0 0.2 0.0 0.0 0.0 36 C dxz 0.0 0.1 0.7 0.1 0.0 0.7 36 C dyz 0.1 0.1 0.0 0.2 0.2 0.6 36 C dx2y2 0.8 0.2 0.1 0.2 0.0 0.1 36 C dxy 0.2 0.0 0.1 0.0 0.0 0.1 37 S s 0.3 0.5 1.4 0.0 1.5 1.0 37 S pz 0.2 0.1 0.0 0.0 0.0 0.1 37 S px 8.2 0.1 0.6 0.1 0.0 11.4 37 S py 2.6 0.2 0.8 0.1 4.0 0.7 37 S dz2 0.3 0.0 2.5 0.2 2.6 1.2 37 S dyz 0.3 0.2 0.0 0.2 0.0 0.1 37 S dx2y2 6.0 0.6 0.0 0.4 1.4 6.3 37 S dxy 0.1 0.2 4.2 0.1 0.6 0.8 38 H s 0.7 0.3 0.2 0.5 0.1 0.0 38 H pz 0.0 0.0 0.3 0.0 0.0 0.8 38 H px 0.0 0.0 0.1 0.1 0.0 0.0 38 H py 0.4 0.0 0.0 0.0 0.0 0.0 240 241 242 243 244 245 1.41049 1.41761 1.42339 1.43481 1.43854 1.45523 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.4 0.4 0.1 0.3 0.1 0.0 0 C pz 0.3 0.0 0.8 0.6 0.5 0.1 0 C px 0.2 0.4 0.1 0.1 0.2 0.1 0 C py 0.3 2.3 0.1 2.1 0.0 0.5 0 C dz2 0.0 0.3 0.2 0.0 0.0 0.0 0 C dxz 1.0 0.2 1.8 1.2 0.9 0.2 0 C dyz 0.1 0.0 0.5 0.3 0.6 0.0 0 C dx2y2 0.1 0.0 0.0 0.1 0.0 0.0 0 C dxy 0.4 1.1 0.1 0.1 0.0 0.0 1 C s 0.2 0.4 0.1 0.0 0.0 0.0 1 C px 0.7 0.4 0.0 0.1 0.6 0.1 1 C py 0.4 1.2 0.1 0.1 0.2 0.2 1 C dz2 0.0 0.0 0.1 0.0 0.0 0.1 1 C dxz 0.9 0.2 1.4 0.9 0.8 0.0 1 C dyz 0.1 0.0 0.1 0.2 0.1 1.3 1 C dx2y2 0.0 0.1 0.2 0.0 0.0 0.0 2 C s 0.1 0.0 0.0 0.1 0.1 0.1 2 C pz 0.0 0.1 0.2 0.0 0.1 0.1 2 C px 0.4 0.7 0.4 1.6 1.1 0.8 2 C py 1.6 1.4 0.5 1.3 0.1 0.7 2 C dz2 0.0 0.1 0.0 0.3 0.4 0.0 2 C dxz 1.1 0.2 1.1 0.0 0.0 1.2 2 C dyz 0.1 0.0 0.2 0.5 0.7 0.9 2 C dx2y2 0.1 0.3 0.2 0.2 0.0 0.1 2 C dxy 0.0 0.0 0.0 0.1 0.4 0.0 3 C s 0.3 1.6 0.2 3.7 0.0 1.5 3 C pz 1.1 0.2 1.0 0.1 0.0 0.4 3 C px 0.8 0.7 0.0 0.2 0.3 0.7 3 C py 0.7 0.1 0.8 0.2 0.0 0.0 3 C dz2 0.3 0.1 0.1 0.7 0.0 0.1 3 C dxz 0.1 0.2 0.4 0.1 0.5 0.1 3 C dyz 0.2 0.0 0.3 0.5 0.0 0.0 3 C dx2y2 0.1 0.0 0.0 0.1 0.0 0.2 3 C dxy 0.1 0.0 0.5 0.0 0.0 0.0 4 S s 0.1 0.2 0.0 2.5 0.4 0.0 4 S pz 0.5 0.0 0.4 0.2 0.0 0.1 4 S px 0.3 0.1 0.2 3.3 0.8 0.1 4 S py 6.6 10.2 3.8 0.1 0.1 0.0 4 S dz2 0.1 0.6 0.0 3.5 0.0 0.0 4 S dxz 0.0 0.1 0.0 0.2 0.0 0.0 4 S dyz 0.0 0.1 0.1 0.5 0.0 0.0 4 S dx2y2 1.2 0.2 0.0 0.1 0.3 0.2 4 S dxy 4.3 6.7 2.8 0.3 0.0 0.2 5 H s 0.4 0.9 0.1 0.1 0.2 0.1 5 H pz 0.4 0.0 0.7 0.2 0.4 0.5 5 H px 0.1 0.5 0.0 0.0 0.0 0.0 5 H py 0.0 0.0 0.1 0.0 0.2 0.0 6 C s 0.5 0.4 0.1 0.2 0.1 0.5 6 C pz 0.0 0.0 0.2 1.1 0.1 0.3 6 C px 0.0 0.2 0.1 5.1 2.6 1.1 6 C py 0.4 0.1 0.5 1.2 1.3 1.4 6 C dz2 0.0 0.0 0.0 0.4 0.0 0.2 6 C dxz 1.0 0.6 0.2 1.1 0.0 0.3 6 C dyz 0.0 0.0 0.1 0.3 0.0 0.2 6 C dx2y2 0.1 0.1 0.1 0.3 0.0 0.0 6 C dxy 0.0 0.0 0.1 0.3 0.3 0.1 7 C s 0.2 0.5 0.0 0.3 0.0 0.0 7 C pz 0.6 1.5 0.0 0.1 0.0 0.1 7 C px 1.0 0.0 0.1 0.6 0.0 0.3 7 C py 0.1 0.1 0.3 0.7 0.0 0.9 7 C dz2 0.0 0.1 0.3 0.0 0.0 0.1 7 C dxz 0.1 0.0 0.0 0.0 0.0 0.1 7 C dyz 1.8 3.7 0.0 0.0 0.2 0.1 7 C dx2y2 0.5 0.1 0.0 0.1 0.0 0.0 7 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 8 C s 3.8 0.0 0.8 1.2 5.7 0.1 8 C pz 0.1 0.5 0.2 1.0 0.5 0.6 8 C px 0.4 0.5 0.8 0.2 0.1 0.2 8 C py 0.2 0.1 0.3 0.2 0.0 0.2 8 C dz2 0.0 0.1 0.0 0.2 0.1 0.2 8 C dxz 0.4 0.2 0.2 0.3 0.0 0.1 8 C dyz 0.2 0.0 0.0 0.0 0.0 0.0 8 C dx2y2 0.3 0.0 0.0 0.3 0.3 0.0 8 C dxy 0.1 0.0 0.8 0.0 0.0 0.0 9 C s 1.1 0.0 0.1 0.7 0.0 0.1 9 C pz 0.1 0.1 0.1 0.2 0.7 0.1 9 C px 0.1 1.6 0.3 2.5 0.4 0.1 9 C py 0.1 0.0 0.1 0.0 0.4 0.9 9 C dz2 0.0 0.1 0.1 0.0 0.1 0.0 9 C dxz 0.6 0.4 0.3 0.2 1.1 0.3 9 C dyz 0.1 0.0 0.2 0.9 0.2 5.1 9 C dx2y2 0.0 0.0 0.0 0.1 0.2 0.0 10 C s 0.2 0.1 0.1 0.1 0.0 0.2 10 C pz 0.0 0.0 0.2 0.0 0.0 0.8 10 C px 0.2 1.0 0.4 0.0 1.4 0.1 10 C py 0.9 0.2 0.0 0.5 0.8 0.2 10 C dxz 1.3 0.0 1.2 0.2 0.0 0.0 10 C dyz 0.1 0.2 0.1 0.5 0.4 5.4 10 C dx2y2 0.1 0.0 0.0 0.0 0.2 0.0 11 C s 0.2 0.5 0.1 0.3 1.0 0.4 11 C pz 0.0 0.1 0.1 0.0 0.1 0.0 11 C px 0.1 0.0 0.1 0.2 0.3 0.5 11 C py 0.1 0.0 0.1 0.0 0.1 0.0 11 C dxz 0.5 0.4 0.0 0.0 2.1 1.7 11 C dyz 0.0 0.5 1.0 0.1 0.0 0.0 11 C dx2y2 0.0 0.0 0.0 0.3 0.4 0.2 11 C dxy 0.1 0.0 0.0 0.2 0.2 0.6 12 C s 0.2 0.1 1.0 0.6 1.4 0.2 12 C pz 0.0 0.0 0.1 0.1 0.2 0.0 12 C px 0.1 0.0 0.1 0.8 0.3 0.1 12 C py 0.0 0.0 0.0 0.0 0.0 0.2 12 C dz2 0.0 0.0 0.3 0.3 0.1 0.1 12 C dxz 0.7 0.2 0.0 0.0 0.0 0.1 12 C dyz 0.0 0.1 0.3 0.0 0.1 0.5 12 C dx2y2 0.0 0.0 0.3 0.4 2.1 0.0 12 C dxy 0.0 0.1 0.1 0.0 0.0 0.2 13 C s 0.3 0.6 0.9 0.0 0.0 0.2 13 C pz 0.0 0.0 0.3 0.0 0.0 0.6 13 C px 0.1 0.4 0.2 0.0 0.1 0.1 13 C py 0.1 0.1 0.0 0.4 0.1 0.2 13 C dz2 0.1 0.0 0.0 0.0 0.0 0.1 13 C dxz 0.7 0.1 1.0 0.0 0.4 0.7 13 C dyz 0.0 0.3 0.6 0.3 0.0 1.3 13 C dx2y2 0.1 0.2 0.0 0.4 0.2 0.1 13 C dxy 0.4 0.1 0.2 0.3 0.1 0.0 14 F s 0.3 0.0 0.1 0.2 0.8 0.2 14 F pz 1.4 0.4 0.6 1.5 6.2 0.6 14 F px 0.5 0.1 0.0 0.9 3.8 0.8 14 F py 0.1 0.5 1.0 0.1 0.7 0.0 14 F dz2 0.1 0.0 0.0 0.1 0.5 0.0 15 F s 0.1 1.1 1.1 0.1 0.0 0.2 15 F pz 0.1 3.4 3.0 0.3 0.1 2.0 15 F px 0.7 1.1 0.0 2.1 0.0 6.1 15 F py 0.5 3.4 4.4 0.3 0.0 0.0 15 F dyz 0.0 0.1 0.1 0.0 0.0 0.1 15 F dx2y2 0.0 0.2 0.1 0.0 0.0 0.0 16 F s 0.2 0.3 0.7 0.1 0.0 2.5 16 F pz 0.6 1.6 0.1 0.4 0.0 8.4 16 F px 1.1 0.1 0.1 0.3 0.0 0.9 16 F py 0.5 1.2 0.5 0.4 0.1 10.1 16 F dyz 0.1 0.1 0.0 0.0 0.0 0.6 16 F dx2y2 0.1 0.1 0.0 0.0 0.0 0.2 17 F s 0.3 0.0 1.6 0.0 0.1 0.4 17 F pz 0.1 0.8 6.5 0.0 0.1 0.1 17 F px 0.3 1.1 4.0 0.1 0.4 0.8 17 F py 0.1 0.0 3.4 0.1 0.3 4.6 17 F dz2 0.0 0.0 0.5 0.0 0.0 0.1 17 F dyz 0.0 0.0 0.1 0.0 0.0 0.0 18 C s 0.1 0.0 0.1 0.1 0.0 0.2 18 C pz 0.3 0.4 0.0 0.0 0.0 0.0 18 C dz2 0.1 0.2 0.0 0.1 0.0 0.0 18 C dxz 3.5 4.9 0.0 0.0 0.2 0.4 18 C dyz 1.0 1.3 0.0 0.0 0.1 0.1 18 C dx2y2 0.1 0.1 0.0 0.0 0.0 0.0 18 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 19 H pz 1.1 1.7 0.0 0.0 0.1 0.1 19 H px 0.1 0.0 0.0 0.1 0.0 0.0 19 H py 0.1 0.1 0.0 0.3 0.0 0.0 20 H pz 0.1 0.4 0.0 0.0 0.0 0.1 20 H px 2.5 3.1 0.0 0.1 0.1 0.4 20 H py 0.4 0.9 0.0 0.0 0.1 0.1 21 C s 0.2 1.1 0.1 0.5 0.1 0.1 21 C pz 0.2 0.0 0.3 0.2 0.2 0.1 21 C px 0.1 0.1 0.0 0.1 0.0 0.0 21 C py 0.2 0.2 0.1 0.0 0.0 0.0 21 C dz2 0.0 0.1 0.2 0.2 0.1 0.0 21 C dyz 1.6 0.2 4.1 2.4 2.9 0.3 21 C dx2y2 0.1 0.3 0.0 0.0 0.0 0.0 21 C dxy 0.1 0.0 0.0 0.1 0.0 0.0 22 H s 0.1 0.1 0.0 0.0 0.0 0.0 22 H pz 0.3 0.0 1.0 0.6 0.7 0.0 22 H px 0.0 0.2 0.0 0.1 0.0 0.0 23 H pz 0.0 0.0 0.3 0.2 0.1 0.0 23 H py 1.4 0.2 1.9 1.9 1.4 0.2 24 H px 0.0 0.1 0.1 0.0 0.0 0.0 24 H py 0.6 0.0 2.5 0.7 1.6 0.2 25 C s 0.7 0.0 0.3 1.2 0.4 0.1 25 C pz 0.0 0.0 0.2 0.0 0.5 0.1 25 C px 0.0 0.1 0.1 0.1 0.1 0.1 25 C py 0.1 0.1 0.1 0.3 0.0 0.1 25 C dz2 0.2 0.1 0.0 0.0 0.1 0.0 25 C dxz 0.3 1.0 0.0 0.0 0.0 0.4 25 C dyz 0.6 0.1 0.0 0.4 0.1 0.2 25 C dx2y2 0.2 0.1 0.0 0.1 0.0 0.0 26 H pz 0.0 0.2 0.2 0.2 0.0 0.7 26 H px 0.2 0.1 0.1 0.1 0.0 0.0 27 H s 0.0 0.1 0.2 0.1 0.1 0.0 27 H pz 0.6 0.6 0.0 0.5 0.1 0.1 27 H px 0.0 0.1 0.0 0.6 0.0 0.2 27 H py 0.5 0.2 0.0 0.1 0.1 0.0 28 H s 0.1 0.0 0.1 0.0 0.0 0.1 28 H pz 0.3 0.5 0.1 0.7 0.0 0.1 28 H px 0.0 0.4 0.0 0.0 0.0 0.1 28 H py 0.0 0.0 0.0 0.2 0.1 0.0 29 C s 1.3 0.2 1.3 0.2 0.0 0.3 29 C pz 0.1 0.0 0.0 0.1 0.1 0.2 29 C px 0.0 0.1 0.0 0.0 0.0 0.1 29 C py 0.1 0.3 0.1 0.4 0.4 0.0 29 C dxz 0.0 0.0 0.4 0.0 0.2 0.1 29 C dyz 0.0 0.2 0.0 1.4 0.1 0.1 29 C dx2y2 0.0 0.1 0.0 0.1 0.0 0.1 30 H pz 0.0 0.2 0.0 0.2 0.6 0.4 30 H px 0.1 0.0 0.2 0.0 0.1 0.2 30 H py 0.0 0.1 0.0 0.6 0.2 0.1 31 H pz 0.0 0.1 0.2 0.0 0.3 0.0 31 H px 0.1 0.0 0.1 0.3 0.0 0.0 31 H py 0.1 0.0 0.0 0.5 0.2 0.0 32 H s 0.1 0.0 0.0 0.0 0.0 0.1 32 H pz 0.1 0.1 0.1 0.2 0.3 0.1 32 H px 0.0 0.0 0.0 0.0 0.0 0.3 32 H py 0.1 0.0 0.2 0.1 0.0 0.1 33 H px 1.4 2.1 0.0 0.1 0.2 0.1 33 H py 0.6 0.3 0.0 0.1 0.0 0.0 34 F s 0.5 0.0 0.1 0.0 1.5 0.3 34 F pz 3.3 0.5 0.7 0.0 3.1 0.6 34 F px 2.8 0.2 1.3 0.2 10.7 2.4 34 F py 0.2 0.0 0.0 0.2 0.1 2.8 34 F dz2 0.0 0.0 0.0 0.0 0.2 0.0 34 F dxz 0.0 0.0 0.0 0.0 0.3 0.1 34 F dx2y2 0.1 0.0 0.0 0.0 0.4 0.1 35 F s 0.1 0.0 0.9 0.7 1.6 0.6 35 F pz 0.4 0.2 6.7 5.9 12.9 0.0 35 F px 1.4 0.1 0.0 0.3 0.1 0.3 35 F py 0.0 0.0 0.1 0.0 0.3 0.2 35 F dz2 0.0 0.0 0.2 0.3 0.4 0.0 36 C s 0.2 0.1 0.2 0.1 0.1 0.1 36 C pz 0.0 0.0 0.2 0.1 0.2 0.1 36 C px 0.0 0.1 1.2 1.2 0.5 0.1 36 C py 0.8 1.0 0.1 0.1 0.2 0.1 36 C dz2 0.0 0.0 0.0 0.2 0.2 0.0 36 C dxz 1.4 1.4 0.1 0.0 0.2 0.3 36 C dyz 0.7 1.5 0.2 0.0 0.0 0.1 36 C dx2y2 0.3 0.2 0.0 0.1 0.0 0.0 36 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 37 S s 0.2 0.0 1.5 0.5 0.4 0.4 37 S pz 0.0 0.0 0.0 0.1 0.0 0.0 37 S px 3.0 0.8 1.9 0.6 0.1 0.1 37 S py 0.4 0.0 2.2 3.2 1.4 1.2 37 S dz2 0.5 0.1 2.3 0.9 0.9 0.7 37 S dxz 0.1 0.2 0.0 0.2 0.0 0.1 37 S dyz 0.0 0.0 0.2 0.2 0.0 0.4 37 S dx2y2 3.2 0.1 0.1 5.2 0.2 0.7 37 S dxy 0.0 0.2 0.3 0.6 0.6 1.6 38 H s 0.2 0.2 0.2 0.3 0.1 0.0 38 H pz 2.5 2.9 0.0 0.3 0.1 0.3 38 H px 0.0 0.0 0.1 0.2 0.2 0.0 38 H py 0.0 0.8 0.1 0.2 0.0 0.0 246 247 248 249 250 251 1.45674 1.46296 1.47457 1.49801 1.50430 1.52749 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.2 0.6 0.1 0.3 0.3 0 C pz 0.1 0.0 0.0 0.2 0.0 0.0 0 C px 0.0 0.2 1.3 0.2 1.5 0.2 0 C py 0.3 2.3 6.0 0.2 1.5 2.5 0 C dz2 0.0 0.0 0.1 0.0 0.3 0.1 0 C dxz 0.1 0.1 0.0 0.2 0.0 0.1 0 C dyz 0.0 0.0 0.1 0.2 0.0 0.0 0 C dx2y2 0.0 0.3 0.3 0.0 0.0 0.2 0 C dxy 0.0 0.0 0.1 0.0 0.4 0.1 1 C s 0.0 0.1 0.1 0.1 0.5 0.5 1 C px 0.3 0.1 0.5 0.3 0.3 0.0 1 C py 0.1 0.2 0.0 0.3 1.0 0.1 1 C dyz 0.2 0.6 1.3 0.4 0.1 0.8 1 C dx2y2 0.0 0.1 0.0 0.1 0.2 0.1 2 C s 0.2 0.0 0.4 1.0 0.1 0.3 2 C pz 0.2 1.4 0.0 0.2 0.2 0.0 2 C px 0.1 0.0 6.6 0.6 1.4 0.9 2 C py 0.8 1.4 0.2 2.0 0.1 5.6 2 C dz2 0.0 0.0 0.7 0.1 0.1 0.0 2 C dxz 0.1 1.2 0.6 2.2 0.0 0.0 2 C dyz 0.4 2.4 0.7 0.6 0.3 0.3 2 C dx2y2 0.1 0.0 0.1 0.1 0.2 1.1 2 C dxy 0.0 0.1 0.6 0.3 0.1 0.0 3 C s 3.3 0.2 1.1 0.2 0.3 0.4 3 C pz 2.0 2.7 0.4 0.2 0.2 1.2 3 C px 0.1 0.2 0.5 1.2 0.1 0.2 3 C py 0.2 0.9 0.2 0.0 0.6 0.0 3 C dz2 0.5 0.8 0.2 0.1 0.2 0.7 3 C dxz 0.1 3.3 0.0 0.1 0.0 0.4 3 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 3 C dx2y2 0.3 0.2 0.1 0.1 0.3 0.1 3 C dxy 0.0 1.1 0.7 0.1 1.2 1.0 4 S s 0.4 0.1 0.8 0.2 5.4 2.0 4 S pz 0.5 0.4 0.0 0.1 0.3 0.3 4 S px 0.8 0.1 0.9 0.3 6.4 2.7 4 S py 0.4 2.8 3.3 0.3 0.0 0.0 4 S dz2 0.0 0.2 0.0 0.0 4.3 1.7 4 S dxz 0.0 0.0 0.1 0.0 0.3 0.1 4 S dx2y2 0.0 0.0 1.6 0.6 2.5 0.1 4 S dxy 1.3 2.0 1.8 0.1 0.1 0.1 5 H s 0.1 0.2 0.0 0.1 0.8 0.0 5 H pz 0.4 0.6 0.9 0.0 0.0 0.3 5 H px 0.0 0.0 0.2 0.0 0.0 0.0 5 H py 0.0 0.0 0.3 0.1 0.0 0.0 6 C s 1.6 0.2 1.4 0.0 0.6 0.3 6 C pz 0.2 0.3 0.1 0.5 0.8 1.3 6 C px 0.4 0.4 1.3 0.2 5.3 0.9 6 C py 1.0 0.4 2.7 1.8 0.2 6.0 6 C dz2 0.2 0.6 0.1 0.1 0.4 0.1 6 C dxz 0.6 0.9 0.4 1.0 0.7 0.1 6 C dyz 0.1 1.0 0.5 0.0 0.5 0.1 6 C dx2y2 0.3 0.0 0.2 0.0 0.5 1.8 6 C dxy 0.0 0.0 0.0 0.5 0.9 0.0 7 C s 0.0 0.5 0.1 0.1 0.0 0.5 7 C pz 0.2 0.1 0.5 0.0 0.0 0.0 7 C px 2.0 1.0 0.7 6.0 0.1 0.2 7 C py 0.2 0.7 0.2 7.9 0.0 0.0 7 C dz2 0.0 0.1 0.1 0.4 0.0 0.1 7 C dxz 0.0 0.0 0.0 0.0 0.2 0.0 7 C dyz 0.4 0.3 0.8 0.2 0.1 0.0 7 C dx2y2 0.0 0.0 0.0 0.4 0.0 0.0 7 C dxy 0.3 0.1 0.2 0.8 0.0 0.1 8 C s 0.1 1.0 0.3 0.0 0.1 0.6 8 C pz 1.0 1.8 0.0 1.2 0.1 0.7 8 C px 0.0 0.1 0.1 0.1 1.6 0.3 8 C py 0.3 0.9 0.4 0.6 0.0 0.8 8 C dz2 0.2 1.4 0.0 0.3 0.0 0.3 8 C dxz 0.8 1.0 0.1 0.1 0.5 0.1 8 C dyz 0.0 0.0 0.1 0.1 0.1 0.0 8 C dx2y2 0.1 0.3 0.1 0.6 0.4 0.1 8 C dxy 0.0 0.3 0.2 0.0 0.1 0.1 9 C s 0.5 0.2 0.8 0.5 1.5 0.4 9 C pz 0.3 0.2 0.0 0.0 0.2 0.0 9 C px 0.7 2.3 0.5 0.6 0.1 3.6 9 C py 0.3 0.2 0.1 1.7 1.0 0.5 9 C dz2 0.0 0.2 0.0 0.0 0.3 0.1 9 C dxz 1.3 0.6 0.8 0.4 1.3 0.0 9 C dyz 0.1 0.0 0.0 0.1 0.4 0.0 9 C dx2y2 0.2 0.3 0.0 0.1 0.2 0.1 9 C dxy 0.0 0.3 0.0 0.1 0.0 1.1 10 C s 0.1 0.1 0.0 0.0 0.3 0.3 10 C pz 0.2 0.0 0.0 0.4 0.2 0.0 10 C px 0.1 0.1 0.7 0.5 3.5 2.4 10 C py 0.2 1.4 0.0 0.3 1.4 1.3 10 C dz2 0.0 0.2 0.0 0.1 0.2 0.0 10 C dxz 0.5 0.0 0.8 2.5 0.4 0.1 10 C dyz 0.0 0.2 0.0 0.2 0.0 0.0 10 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.4 10 C dxy 0.2 0.1 0.0 0.0 0.0 0.4 11 C s 0.8 0.0 1.7 0.1 0.6 0.0 11 C pz 0.4 0.2 0.0 0.0 0.1 0.1 11 C px 0.2 0.0 0.1 0.4 0.0 0.0 11 C py 0.0 0.1 0.1 0.1 0.1 0.6 11 C dz2 0.3 0.0 0.0 0.0 0.9 0.0 11 C dxz 0.8 0.3 0.4 1.0 1.7 0.0 11 C dyz 0.3 0.4 0.0 0.0 0.0 0.0 11 C dx2y2 0.0 0.0 0.1 0.3 0.0 0.8 11 C dxy 0.1 0.0 0.0 0.0 0.1 0.7 12 C s 0.3 0.5 0.1 0.1 0.6 0.1 12 C px 0.1 0.0 0.2 0.0 0.1 0.0 12 C py 0.0 0.0 0.1 0.1 0.0 0.0 12 C dz2 0.1 0.1 0.0 0.0 0.4 0.1 12 C dxz 0.2 0.0 0.0 0.0 0.3 0.0 12 C dyz 0.3 0.0 0.0 0.3 0.3 0.0 12 C dx2y2 0.0 0.0 0.1 0.0 0.6 0.0 12 C dxy 0.0 0.0 0.1 0.2 0.0 0.0 13 C s 0.0 0.0 1.8 0.0 0.1 0.8 13 C pz 0.0 0.0 0.2 0.1 0.0 0.0 13 C px 0.1 0.1 0.0 0.3 0.3 0.2 13 C py 0.1 0.1 0.0 0.0 0.1 0.4 13 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 13 C dxz 0.4 0.0 1.3 1.4 0.1 0.2 13 C dyz 0.0 0.0 0.1 0.0 0.2 0.0 13 C dx2y2 0.0 0.1 0.7 0.0 0.0 0.7 13 C dxy 0.2 0.0 0.1 0.0 0.1 0.4 14 F s 0.9 0.1 0.0 0.0 0.2 0.1 14 F pz 7.0 0.4 3.2 0.1 3.6 0.8 14 F px 2.9 1.0 0.2 0.6 0.2 0.2 14 F py 0.1 0.2 0.0 0.0 0.4 1.7 14 F dz2 0.6 0.1 0.3 0.0 0.0 0.0 14 F dxz 0.0 0.0 0.0 0.0 0.3 0.0 15 F s 0.1 0.2 0.1 0.0 0.6 0.1 15 F pz 0.1 0.7 0.2 0.0 1.3 0.0 15 F px 0.3 0.1 0.1 1.3 1.4 0.0 15 F py 0.0 0.5 3.2 1.2 0.6 4.0 15 F dyz 0.0 0.1 0.1 0.0 0.0 0.2 15 F dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 16 F s 0.5 0.1 0.0 0.0 0.2 0.2 16 F pz 1.8 0.2 2.0 0.2 0.5 2.2 16 F px 0.1 0.1 0.0 4.4 0.1 2.8 16 F py 0.8 0.9 0.7 0.1 0.7 0.0 16 F dyz 0.0 0.0 0.1 0.0 0.1 0.0 17 F s 0.3 0.0 0.7 0.0 0.3 0.0 17 F pz 1.1 0.1 8.6 0.0 1.0 1.9 17 F px 0.1 0.0 4.0 0.0 1.1 0.1 17 F py 0.2 0.2 1.7 0.1 0.0 1.0 17 F dz2 0.0 0.0 0.5 0.0 0.0 0.0 17 F dxz 0.0 0.0 0.1 0.0 0.0 0.0 17 F dyz 0.0 0.0 0.2 0.0 0.0 0.1 18 C s 0.4 0.7 0.0 3.2 0.0 0.2 18 C pz 0.0 0.1 0.1 0.0 0.0 0.0 18 C py 0.1 0.0 0.0 0.3 0.0 0.1 18 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 18 C dxz 0.3 0.7 1.8 0.3 0.2 0.0 18 C dyz 0.1 0.3 0.6 0.1 0.0 0.0 18 C dx2y2 0.1 0.1 0.0 0.1 0.0 0.0 18 C dxy 0.0 0.0 0.0 0.3 0.0 0.1 19 H pz 0.1 0.2 0.5 0.0 0.0 0.0 19 H py 0.0 0.1 0.0 0.6 0.0 0.1 20 H pz 0.1 0.0 0.1 0.0 0.0 0.0 20 H px 0.3 0.2 0.8 0.0 0.0 0.0 20 H py 0.2 0.0 0.2 0.0 0.1 0.0 21 C s 0.0 0.2 1.2 0.0 0.4 1.1 21 C px 0.0 0.0 0.0 0.0 0.1 0.0 21 C py 0.0 0.0 0.2 0.0 0.1 0.0 21 C dyz 0.2 0.1 0.1 1.0 0.0 0.2 21 C dx2y2 0.0 0.0 0.1 0.0 0.6 0.0 22 H pz 0.0 0.0 0.0 0.1 0.0 0.0 22 H px 0.0 0.0 0.1 0.0 0.5 0.0 22 H py 0.0 0.1 0.2 0.0 0.2 0.0 23 H py 0.3 0.0 0.1 0.3 0.0 0.1 24 H py 0.1 0.3 0.2 0.8 0.0 0.3 25 C s 5.7 0.6 0.0 0.9 0.3 3.8 25 C pz 0.5 0.0 0.2 0.0 0.0 0.3 25 C px 0.0 0.2 0.1 0.3 0.1 0.1 25 C py 0.6 0.7 0.0 0.1 0.1 0.2 25 C dz2 0.2 0.0 0.0 0.0 0.1 0.0 25 C dxz 0.2 1.4 0.0 0.4 0.3 0.0 25 C dyz 1.0 1.9 0.0 0.3 0.4 0.2 25 C dx2y2 0.2 0.1 0.2 0.0 0.2 0.0 25 C dxy 0.1 0.2 0.0 0.0 0.0 0.0 26 H s 1.0 0.3 0.0 0.2 0.2 0.4 26 H pz 1.4 3.6 0.0 0.2 0.0 0.1 26 H px 0.0 0.2 0.0 0.0 0.2 0.0 26 H py 0.0 0.0 0.3 0.1 0.0 0.1 27 H s 0.1 0.0 0.0 0.0 0.0 0.4 27 H pz 1.4 0.3 0.1 0.0 0.5 0.4 27 H px 0.3 0.8 0.1 0.0 0.2 0.2 27 H py 0.6 0.3 0.0 0.1 0.1 0.0 28 H s 0.8 0.1 0.1 0.2 0.0 0.4 28 H pz 0.5 0.0 0.0 0.2 0.5 0.2 28 H px 0.0 0.0 0.0 0.3 0.0 0.1 28 H py 0.1 0.1 0.1 0.0 0.0 0.0 29 C s 0.3 0.3 0.2 1.7 0.5 1.3 29 C pz 0.8 0.1 0.0 0.4 0.2 0.2 29 C px 0.0 0.2 0.1 0.0 0.0 0.0 29 C py 0.0 0.8 0.3 0.2 0.1 0.1 29 C dz2 0.0 0.2 0.0 0.1 0.0 0.1 29 C dxz 0.1 3.2 0.0 0.0 0.1 0.0 29 C dyz 0.1 0.9 0.1 0.9 0.0 0.0 29 C dx2y2 0.2 0.5 0.1 0.3 0.1 0.0 29 C dxy 0.0 0.2 0.2 0.0 0.0 0.0 30 H s 0.0 0.0 0.0 0.3 0.1 0.1 30 H pz 0.3 0.5 0.1 0.5 0.0 0.0 30 H px 0.1 1.3 0.6 0.1 0.3 0.0 30 H py 0.0 0.5 0.0 0.7 0.0 0.0 31 H s 0.3 0.0 0.2 0.1 0.1 0.1 31 H pz 0.0 3.8 0.0 0.5 0.4 0.3 31 H px 0.0 0.2 0.1 0.8 0.0 0.0 31 H py 0.0 0.4 0.1 0.9 0.0 0.2 32 H s 0.1 0.2 0.0 0.5 0.0 0.2 32 H pz 0.6 0.0 0.6 1.1 0.0 0.1 32 H px 0.1 0.0 0.1 0.0 0.2 0.0 32 H py 0.1 0.2 0.1 0.1 0.7 0.1 33 H px 0.1 0.8 1.4 0.3 0.3 0.0 33 H py 0.0 0.3 0.3 0.1 0.1 0.0 34 F s 0.5 0.1 0.1 0.0 0.3 0.0 34 F pz 0.8 0.4 0.0 0.0 0.9 0.1 34 F px 3.9 1.3 0.3 0.2 1.7 0.1 34 F py 0.0 0.0 0.9 4.9 0.2 6.1 35 F s 0.2 0.3 0.0 0.0 0.0 0.1 35 F pz 2.5 3.5 0.2 0.4 2.1 0.4 35 F px 2.1 0.4 0.3 0.0 0.0 0.1 35 F py 0.0 0.0 0.1 0.4 0.9 0.2 35 F dz2 0.1 0.1 0.0 0.0 0.2 0.0 36 C s 0.0 0.1 0.2 1.1 0.6 1.1 36 C pz 0.5 0.2 0.1 0.2 0.0 0.2 36 C px 0.8 0.1 0.6 2.8 0.4 0.8 36 C py 0.4 0.1 0.1 0.1 0.0 0.1 36 C dz2 0.1 0.0 0.0 0.0 0.3 0.0 36 C dxz 0.0 0.0 0.0 0.0 0.3 0.1 36 C dyz 0.5 0.2 0.3 0.0 0.2 0.0 36 C dx2y2 0.0 0.1 0.0 0.1 0.1 0.5 36 C dxy 0.1 0.0 0.1 0.0 0.0 0.2 37 S s 2.8 2.0 0.2 1.5 0.2 2.0 37 S pz 0.0 0.1 0.0 0.1 0.0 0.0 37 S px 0.7 2.0 0.8 0.9 0.4 0.4 37 S py 5.3 1.2 0.2 1.3 0.7 0.9 37 S dz2 3.4 2.9 0.1 1.7 0.0 0.9 37 S dyz 0.2 0.8 0.1 0.5 1.0 0.2 37 S dx2y2 2.3 0.0 0.1 0.0 0.4 0.0 37 S dxy 0.0 0.0 0.1 2.6 2.3 0.1 38 H s 0.3 0.1 0.1 1.5 0.2 0.0 38 H pz 0.6 0.4 0.3 0.7 0.2 1.1 38 H px 0.1 0.1 0.0 0.0 0.3 0.1 38 H py 0.1 0.2 0.4 1.4 0.2 0.2 252 253 254 255 256 257 1.53849 1.55619 1.58022 1.58684 1.59339 1.62952 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.3 0.1 0.4 0.0 0.2 0 C pz 0.2 0.3 0.2 0.1 0.1 0.0 0 C px 0.0 1.2 0.0 0.6 0.0 0.1 0 C py 3.2 8.5 0.0 5.1 0.4 0.2 0 C dz2 0.1 0.1 0.0 0.3 0.0 0.0 0 C dxz 0.0 0.0 0.0 0.0 0.1 0.1 0 C dyz 0.1 0.0 0.1 0.0 0.0 0.0 0 C dx2y2 0.1 0.1 0.0 0.0 0.1 0.0 0 C dxy 0.2 0.2 0.0 0.3 0.0 0.0 1 C s 0.0 0.2 0.0 0.7 0.3 0.1 1 C px 1.3 0.1 0.1 1.5 0.4 0.4 1 C py 1.4 0.4 0.1 2.9 0.5 0.8 1 C dxz 0.0 0.1 0.2 0.0 0.0 0.1 1 C dyz 0.0 0.4 0.3 0.7 1.1 0.4 1 C dx2y2 0.1 0.0 0.0 0.0 0.2 0.0 1 C dxy 0.1 0.2 0.0 0.2 0.0 0.0 2 C s 1.5 0.2 0.1 1.8 0.6 0.2 2 C pz 0.3 0.1 0.0 0.1 0.3 0.2 2 C px 0.5 3.7 1.4 3.0 0.1 1.2 2 C py 1.7 0.0 0.3 1.2 4.5 0.2 2 C dz2 0.4 0.2 0.3 0.0 0.0 0.0 2 C dxz 0.0 0.1 0.4 0.0 0.0 1.1 2 C dyz 0.0 0.4 0.3 0.8 1.7 0.6 2 C dx2y2 0.2 0.2 0.3 0.0 0.2 0.3 2 C dxy 0.4 0.7 0.0 0.1 0.4 0.3 3 C s 0.8 3.1 2.2 1.0 0.3 0.1 3 C pz 1.0 0.5 1.3 1.4 0.8 0.0 3 C px 0.1 0.1 0.8 1.7 0.7 0.3 3 C py 0.2 0.2 0.2 0.3 0.0 0.1 3 C dz2 0.2 0.0 0.3 0.4 0.2 0.0 3 C dxz 0.0 0.1 1.8 0.7 0.1 0.0 3 C dyz 0.2 0.0 0.0 0.0 0.0 0.0 3 C dx2y2 0.1 0.2 0.0 0.3 0.7 0.3 3 C dxy 0.1 0.1 1.1 0.0 0.0 0.0 4 S s 0.1 0.1 0.0 2.1 0.6 0.7 4 S pz 0.3 0.3 0.1 0.2 0.0 0.2 4 S px 0.1 0.1 0.0 2.4 1.2 0.9 4 S py 0.2 0.7 0.3 0.3 0.1 0.0 4 S dz2 0.1 0.4 0.1 0.2 0.1 0.5 4 S dxz 0.2 0.0 0.8 0.9 0.1 0.0 4 S dyz 0.1 0.0 0.9 0.2 0.0 0.0 4 S dx2y2 0.0 1.2 0.0 1.8 0.2 0.5 4 S dxy 0.8 0.0 0.3 1.1 0.0 0.0 5 H s 0.9 0.1 0.1 1.4 0.2 0.7 5 H pz 0.1 1.0 0.3 0.6 0.5 0.0 5 H px 0.3 0.1 0.0 0.5 0.0 0.1 5 H py 0.1 0.1 0.0 0.0 0.2 0.6 6 C s 0.0 0.3 0.2 0.3 0.3 1.3 6 C pz 0.5 0.0 0.9 0.6 0.3 0.9 6 C px 1.7 2.1 3.0 0.1 0.1 0.2 6 C py 0.1 0.2 0.0 0.8 6.2 2.9 6 C dz2 0.2 0.0 0.0 0.1 0.0 0.3 6 C dxz 0.0 0.0 0.5 0.1 0.4 0.0 6 C dyz 0.1 0.1 0.6 0.2 0.0 1.1 6 C dx2y2 0.0 0.0 0.1 0.0 0.2 0.2 6 C dxy 0.7 0.0 0.1 0.1 0.1 0.1 7 C s 0.2 0.2 0.1 0.1 0.4 0.1 7 C pz 0.0 0.1 0.0 0.0 0.0 0.4 7 C px 6.8 2.5 0.2 0.0 0.3 0.3 7 C py 6.0 0.7 0.5 0.0 0.1 0.3 7 C dxz 0.0 0.1 0.1 0.0 0.0 0.1 7 C dyz 0.0 0.1 0.0 0.0 0.0 0.1 7 C dx2y2 0.1 0.2 0.1 0.0 0.0 0.0 7 C dxy 0.6 0.1 0.0 0.1 0.0 0.1 8 C s 1.0 3.3 0.6 0.2 1.2 0.1 8 C pz 0.1 0.1 0.9 0.1 0.2 0.0 8 C px 0.1 0.0 2.4 0.1 0.6 0.5 8 C py 0.1 1.4 0.6 0.5 0.0 0.3 8 C dz2 0.1 0.0 0.3 0.0 0.1 0.0 8 C dxz 0.0 0.0 2.7 0.9 0.1 0.6 8 C dyz 0.0 0.0 0.0 0.2 0.0 0.1 8 C dx2y2 0.0 0.2 0.5 0.2 0.2 0.3 8 C dxy 0.1 0.2 1.0 0.4 0.0 0.0 9 C s 0.2 0.4 0.3 0.3 0.0 0.5 9 C pz 0.3 0.1 0.0 0.0 0.5 0.5 9 C px 1.8 0.4 2.5 1.8 0.6 1.1 9 C py 2.7 0.3 1.8 0.1 0.5 0.9 9 C dz2 0.0 0.0 0.0 0.0 0.4 0.0 9 C dxz 0.1 0.4 0.0 0.0 0.0 3.0 9 C dyz 0.0 0.2 0.0 0.3 0.1 0.2 9 C dx2y2 0.0 0.2 0.8 0.1 0.0 0.0 9 C dxy 0.0 0.1 0.2 0.0 0.8 0.0 10 C s 0.2 0.9 0.1 0.2 0.1 1.1 10 C pz 0.6 0.5 0.2 0.1 0.2 0.6 10 C px 0.1 0.6 1.2 2.7 2.1 0.2 10 C py 0.5 0.9 0.0 0.6 1.2 0.9 10 C dxz 0.2 1.8 0.1 0.0 2.3 3.7 10 C dyz 0.0 0.0 0.0 0.2 0.2 0.0 10 C dx2y2 0.1 0.0 0.3 0.0 0.4 0.1 10 C dxy 0.0 0.1 1.5 0.1 0.6 0.0 11 C s 0.6 0.0 1.5 0.1 0.3 0.1 11 C pz 0.0 0.3 0.0 0.2 0.0 0.5 11 C px 0.2 0.1 0.0 0.3 0.2 0.2 11 C py 0.1 0.2 0.3 0.2 0.0 0.0 11 C dz2 0.0 0.0 0.1 1.0 0.1 1.0 11 C dxz 0.4 0.6 0.2 0.1 0.0 0.3 11 C dyz 0.0 0.1 0.1 0.0 0.1 0.5 11 C dx2y2 0.1 0.3 0.1 0.1 0.5 0.1 11 C dxy 0.0 0.0 0.3 0.0 0.0 0.0 12 C s 0.2 0.4 0.5 0.1 0.3 0.1 12 C pz 0.0 0.0 0.0 0.0 0.0 0.4 12 C px 0.1 0.0 0.0 0.0 0.0 0.1 12 C dz2 0.1 0.1 0.1 0.1 0.1 0.1 12 C dxz 0.2 0.0 0.1 0.0 0.1 0.0 12 C dyz 0.1 0.2 0.1 1.3 0.1 2.3 12 C dxy 0.0 0.1 0.2 0.0 0.0 1.4 13 C s 0.7 1.6 0.8 0.1 0.2 0.2 13 C pz 0.0 0.6 0.0 0.2 0.1 0.0 13 C px 0.0 0.1 0.1 0.1 0.0 0.4 13 C py 0.2 0.4 0.0 0.1 0.1 0.1 13 C dz2 0.1 0.0 0.0 0.8 0.3 0.8 13 C dxz 0.9 0.3 0.0 0.1 1.4 2.0 13 C dyz 0.0 0.8 0.0 0.1 0.1 0.1 13 C dx2y2 0.0 0.0 1.0 0.2 0.1 0.3 13 C dxy 0.0 0.0 0.0 0.3 0.2 0.0 14 F s 0.1 0.0 0.1 0.1 0.4 0.2 14 F pz 4.1 1.7 4.6 3.4 0.5 1.1 14 F px 0.6 0.5 0.5 0.9 2.1 4.1 14 F py 0.5 0.8 0.4 0.0 4.6 1.5 14 F dz2 0.2 0.2 0.1 0.2 0.0 0.2 14 F dx2y2 0.0 0.0 0.1 0.0 0.1 0.0 15 F s 0.1 0.0 0.0 0.3 0.1 0.0 15 F pz 0.9 0.9 1.7 0.0 5.0 1.6 15 F px 0.4 1.5 1.9 0.6 3.1 0.5 15 F py 0.3 1.2 1.0 0.2 0.1 1.0 15 F dz2 0.1 0.0 0.1 0.1 0.0 0.0 15 F dyz 0.1 0.1 0.1 0.0 0.1 0.1 16 F s 0.1 0.0 0.1 0.2 0.0 0.0 16 F pz 1.4 0.3 0.6 0.1 4.3 0.0 16 F px 5.0 0.7 0.1 1.2 0.2 6.1 16 F py 0.0 0.8 3.2 0.1 0.6 0.0 16 F dz2 0.0 0.0 0.0 0.2 0.0 0.0 16 F dyz 0.1 0.0 0.2 0.0 0.2 0.0 17 F s 0.0 0.3 0.1 0.1 0.4 0.0 17 F pz 3.7 7.5 0.0 3.8 0.0 0.6 17 F px 0.4 0.2 2.1 0.9 0.5 8.0 17 F py 0.8 1.0 0.1 0.0 1.4 0.8 17 F dz2 0.1 0.5 0.0 0.1 0.1 0.0 17 F dxz 0.1 0.0 0.0 0.0 0.0 0.3 17 F dyz 0.0 0.1 0.0 0.0 0.0 0.0 17 F dxy 0.0 0.0 0.0 0.1 0.0 0.1 18 C s 2.3 0.5 0.1 0.0 0.2 0.2 18 C py 0.2 0.1 0.0 0.0 0.0 0.0 18 C dz2 0.0 0.2 0.0 0.0 0.0 0.0 18 C dxz 1.0 0.0 0.0 0.1 0.0 0.2 18 C dyz 0.4 0.0 0.0 0.0 0.0 0.1 18 C dxy 0.1 0.0 0.0 0.0 0.1 0.0 19 H pz 0.3 0.0 0.0 0.0 0.0 0.0 19 H py 0.2 0.2 0.0 0.0 0.3 0.0 20 H pz 0.0 0.1 0.0 0.0 0.0 0.1 20 H px 0.2 0.0 0.0 0.1 0.0 0.5 20 H py 0.0 0.3 0.0 0.0 0.0 0.2 21 C s 0.7 2.4 0.0 1.0 0.1 0.0 21 C px 0.0 0.1 0.0 0.1 0.0 0.0 21 C py 0.0 0.2 0.0 0.2 0.0 0.0 21 C dyz 0.3 0.2 0.9 0.1 0.2 0.0 21 C dx2y2 0.0 0.1 0.0 0.2 0.0 0.1 22 H pz 0.1 0.0 0.1 0.0 0.0 0.0 22 H px 0.0 0.1 0.0 0.3 0.0 0.1 23 H py 0.3 0.7 0.3 0.2 0.2 0.0 24 H py 0.1 0.0 0.9 0.0 0.2 0.0 25 C s 0.4 0.6 1.2 0.1 0.8 0.5 25 C pz 0.5 0.2 0.0 0.0 0.2 0.0 25 C py 0.2 0.1 0.5 0.5 0.4 0.0 25 C dxz 0.1 0.1 0.0 2.1 0.0 0.1 25 C dyz 0.1 0.0 1.4 0.6 0.9 0.1 25 C dx2y2 0.0 0.0 0.3 0.6 0.1 0.0 25 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 26 H s 0.4 0.0 0.2 0.1 0.0 0.0 26 H pz 0.2 0.2 0.8 0.2 0.6 0.9 26 H px 0.2 0.0 0.2 0.6 0.4 0.0 26 H py 0.1 0.0 0.2 0.3 0.1 0.6 27 H s 0.0 0.0 0.0 0.0 0.2 0.1 27 H pz 0.0 0.0 0.4 1.8 0.1 0.4 27 H px 0.1 0.2 0.6 2.0 0.0 0.0 27 H py 0.0 0.0 0.5 1.3 0.3 0.1 28 H s 0.0 0.1 0.0 0.1 0.1 0.0 28 H pz 0.5 0.1 0.0 1.9 0.8 0.4 28 H px 0.0 0.0 0.0 1.5 0.0 0.0 28 H py 0.0 0.2 0.2 0.8 0.0 0.0 29 C s 4.1 3.3 0.7 0.4 0.0 0.0 29 C pz 0.5 0.0 0.5 0.1 0.0 0.0 29 C px 0.0 0.0 0.0 0.2 0.2 0.0 29 C py 0.0 0.0 0.2 0.1 0.2 0.0 29 C dxz 0.0 0.1 1.1 0.0 0.8 0.6 29 C dyz 0.0 0.0 1.0 0.4 0.7 0.0 29 C dx2y2 0.0 0.0 0.3 0.0 0.0 0.0 29 C dxy 0.0 0.0 0.0 0.1 0.0 0.1 30 H s 0.4 0.1 0.1 0.1 0.1 0.0 30 H pz 0.1 0.0 0.1 0.0 0.0 0.0 30 H px 0.4 0.0 0.6 0.0 0.1 0.2 30 H py 0.0 0.1 0.2 0.1 0.1 0.0 31 H s 0.7 0.4 0.3 0.0 0.0 0.0 31 H pz 0.5 0.1 0.4 0.0 0.2 1.1 31 H px 0.0 0.0 0.0 0.1 0.0 0.3 31 H py 0.0 0.0 0.1 0.0 0.2 0.0 32 H s 0.1 0.1 0.0 0.4 0.0 0.0 32 H pz 0.0 0.0 2.0 0.8 1.0 0.6 32 H px 0.0 0.0 0.6 0.0 0.4 0.3 32 H py 0.0 0.1 0.0 0.1 0.0 0.2 33 H px 1.4 0.0 0.0 0.1 0.0 0.2 33 H py 0.5 0.2 0.0 0.1 0.0 0.1 34 F pz 1.5 0.1 0.1 0.1 6.5 0.2 34 F px 0.1 2.5 5.6 0.1 6.3 0.5 34 F py 0.9 0.2 1.5 0.0 2.0 9.3 34 F dx2y2 0.0 0.0 0.2 0.0 0.1 0.1 34 F dxy 0.0 0.0 0.0 0.0 0.0 0.3 35 F s 0.0 0.1 0.1 0.0 0.0 0.2 35 F pz 0.5 0.9 0.1 0.1 0.0 0.1 35 F px 0.1 0.4 0.0 0.0 4.2 1.5 35 F py 1.3 2.8 1.8 8.9 0.0 1.8 35 F dz2 0.1 0.1 0.0 0.0 0.0 0.1 35 F dxz 0.0 0.0 0.0 0.0 0.0 0.1 35 F dyz 0.0 0.0 0.0 0.2 0.0 0.2 36 C s 1.0 0.6 0.0 0.0 0.3 0.1 36 C pz 0.2 0.0 1.2 0.2 0.0 0.0 36 C px 5.5 3.9 1.1 0.0 0.6 0.1 36 C py 0.0 0.1 0.0 0.1 0.1 0.0 36 C dz2 0.0 0.5 0.0 0.0 0.1 0.4 36 C dxz 0.1 0.0 2.0 0.7 0.1 0.0 36 C dyz 0.0 0.0 1.6 0.1 0.2 0.4 36 C dx2y2 0.3 0.1 0.0 0.1 0.1 0.1 36 C dxy 0.1 0.0 0.1 0.0 0.1 0.1 37 S s 0.3 0.1 0.3 0.1 0.5 0.1 37 S pz 0.0 0.0 0.2 0.1 0.0 0.2 37 S px 0.4 0.2 0.2 0.1 0.8 0.2 37 S py 0.1 0.1 0.1 0.0 0.2 0.2 37 S dz2 0.0 0.0 0.1 0.0 0.2 0.1 37 S dyz 0.2 0.1 0.8 0.5 0.1 0.8 37 S dx2y2 0.1 0.4 0.0 0.0 0.1 0.1 37 S dxy 0.0 1.2 1.4 0.1 0.1 0.1 38 H s 1.7 1.7 0.5 0.0 0.1 0.1 38 H pz 0.0 0.2 0.3 0.3 0.0 0.2 38 H px 0.1 0.7 0.4 0.0 0.0 0.0 38 H py 0.1 0.0 0.2 0.1 0.0 0.0 258 259 260 261 262 263 1.63859 1.65621 1.66718 1.66811 1.67573 1.67732 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.1 0.7 0.1 0.2 0.4 0.1 0 C px 0.1 0.0 0.0 0.1 0.5 0.0 0 C py 0.5 0.1 0.0 0.0 0.3 0.3 0 C dxz 0.0 2.0 0.0 0.1 0.1 0.4 1 C pz 0.2 0.3 0.1 0.2 0.6 0.1 1 C py 0.1 0.1 0.0 0.0 0.2 0.1 1 C dxz 0.2 3.5 0.1 0.3 0.6 0.8 1 C dyz 1.6 0.2 0.0 0.3 2.1 0.0 1 C dx2y2 0.0 0.2 0.0 0.1 0.0 0.0 1 C dxy 0.0 0.1 0.0 0.0 0.0 0.1 2 C s 0.0 0.0 0.1 0.1 0.2 0.2 2 C pz 0.2 0.0 0.1 0.0 0.9 0.0 2 C px 0.3 0.0 0.0 0.0 0.2 0.5 2 C py 0.2 0.0 0.1 0.1 0.9 0.1 2 C dz2 0.0 0.0 0.1 0.0 0.1 0.0 2 C dxz 1.1 0.0 0.0 0.0 0.0 0.0 2 C dyz 0.8 0.4 0.0 0.0 1.6 0.1 2 C dx2y2 0.1 0.0 0.1 0.1 0.0 0.1 2 C dxy 0.1 0.0 0.1 0.0 0.0 0.0 3 C s 0.4 0.1 0.2 0.1 0.4 0.2 3 C pz 0.5 0.0 0.1 0.0 0.1 0.2 3 C px 0.1 0.2 0.5 0.0 0.5 0.7 3 C py 0.2 0.1 0.3 0.0 0.0 0.6 3 C dz2 0.1 0.0 0.1 0.0 0.0 0.0 3 C dxz 0.1 0.1 0.1 0.0 0.0 0.0 3 C dyz 0.0 0.0 0.1 0.0 0.0 0.1 3 C dx2y2 0.5 0.1 0.0 0.1 0.2 0.3 3 C dxy 0.1 0.0 0.3 0.0 0.2 0.0 4 S s 0.3 0.0 0.0 0.3 0.1 0.2 4 S px 0.4 0.0 0.0 0.3 0.0 0.3 4 S dz2 0.1 0.0 0.0 0.1 0.0 0.1 4 S dxz 0.2 0.2 0.0 0.1 0.2 0.1 4 S dyz 0.0 0.1 0.0 0.0 0.1 0.1 4 S dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 5 H pz 2.0 4.1 0.0 1.2 3.7 1.6 5 H px 0.1 0.2 0.1 0.1 0.0 0.0 5 H py 0.0 0.2 0.0 0.1 0.1 0.0 6 C s 0.0 0.5 0.0 0.0 0.1 0.1 6 C pz 0.0 0.5 0.1 0.0 0.0 0.0 6 C px 0.1 0.0 0.1 0.1 0.0 0.2 6 C py 1.3 0.8 0.0 0.0 0.0 0.2 6 C dz2 0.2 0.7 0.0 0.0 0.3 0.0 6 C dxz 1.2 0.4 0.5 0.1 1.0 1.5 6 C dyz 0.2 0.0 0.2 0.1 0.5 0.0 6 C dx2y2 0.0 0.2 0.0 0.0 0.4 0.4 6 C dxy 0.2 0.0 0.0 0.0 0.0 0.1 7 C s 0.1 0.1 0.0 0.0 0.1 0.0 7 C pz 0.4 0.3 1.5 0.0 0.2 1.9 7 C px 0.4 0.2 0.9 0.0 0.5 0.0 7 C py 0.1 0.2 0.0 0.0 0.3 3.7 7 C dxz 0.2 0.4 0.4 0.0 0.2 0.2 7 C dyz 0.2 0.5 1.8 0.0 0.6 1.4 7 C dx2y2 0.1 0.1 0.2 0.0 0.1 0.0 7 C dxy 0.0 0.1 0.0 0.0 0.1 0.2 8 C s 0.5 0.1 0.1 0.0 0.4 0.1 8 C px 0.6 1.1 0.0 0.1 0.7 0.0 8 C py 0.1 0.4 0.0 0.0 0.1 0.7 8 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 8 C dxz 0.1 0.3 0.0 0.0 0.5 0.4 8 C dyz 0.0 0.0 0.0 0.0 0.5 0.0 8 C dx2y2 0.5 0.0 0.0 0.1 0.4 1.1 8 C dxy 0.0 0.1 0.0 0.0 0.1 0.2 9 C s 0.0 0.3 0.1 0.0 0.1 0.1 9 C pz 0.2 0.5 0.1 0.0 0.7 0.0 9 C px 0.0 0.7 0.2 0.0 0.0 0.1 9 C py 1.0 0.0 0.1 0.1 0.1 0.6 9 C dz2 0.0 0.1 0.0 0.0 0.4 0.2 9 C dxz 0.0 0.0 0.4 0.1 4.3 0.3 9 C dyz 2.3 1.1 0.9 0.1 0.0 1.1 9 C dx2y2 0.3 0.0 0.0 0.0 0.4 0.1 9 C dxy 0.4 0.0 0.1 0.0 0.2 0.0 10 C s 0.0 0.2 0.0 0.1 0.3 0.3 10 C pz 0.0 0.0 0.0 0.1 0.2 0.0 10 C px 0.0 0.1 0.1 0.2 0.4 0.1 10 C py 0.3 0.2 0.0 0.1 1.3 0.6 10 C dz2 0.1 0.1 0.0 0.0 0.0 0.0 10 C dxz 0.6 0.8 0.2 0.2 0.4 0.3 10 C dyz 3.1 0.9 1.1 0.1 0.2 0.8 11 C s 0.8 0.0 0.1 0.1 0.3 0.1 11 C pz 0.2 0.2 0.0 0.0 0.0 0.0 11 C py 0.0 0.0 0.1 0.1 0.0 0.1 11 C dz2 0.1 0.3 0.0 0.0 0.1 0.2 11 C dxz 0.5 0.0 0.0 0.3 4.0 0.4 11 C dyz 0.5 0.0 0.3 0.2 0.5 0.5 11 C dx2y2 0.1 0.2 0.0 0.2 0.1 0.0 11 C dxy 1.0 0.1 0.0 0.1 0.5 0.0 12 C s 1.3 0.1 0.8 0.1 0.1 0.0 12 C pz 0.0 0.6 0.8 0.6 0.2 0.2 12 C px 0.1 0.0 0.0 0.0 0.1 0.0 12 C py 0.0 0.0 0.2 0.4 0.2 0.1 12 C dz2 0.1 0.6 1.1 0.5 0.4 0.4 12 C dxz 0.2 0.9 0.3 0.9 0.2 0.1 12 C dyz 0.4 0.0 0.3 0.9 2.9 1.2 12 C dx2y2 0.0 0.4 0.0 0.0 0.7 0.1 12 C dxy 0.0 0.0 0.1 0.1 2.4 0.6 13 C s 0.1 0.4 0.0 0.1 0.2 0.2 13 C pz 0.2 0.1 0.1 0.1 0.1 0.2 13 C px 0.1 0.3 0.0 0.2 0.1 0.0 13 C py 0.1 0.0 0.1 0.0 0.0 0.0 13 C dz2 0.7 0.0 0.0 0.2 0.0 0.0 13 C dxz 0.0 0.6 2.1 0.0 1.2 0.4 13 C dyz 0.1 0.0 0.7 0.5 0.9 0.1 13 C dx2y2 0.2 0.2 0.0 0.0 0.4 0.1 13 C dxy 0.2 0.0 0.2 0.1 0.3 0.0 14 F s 0.1 0.0 0.0 0.3 0.2 0.0 14 F pz 0.6 0.9 0.0 0.0 0.3 0.1 14 F px 1.2 0.4 0.6 0.5 12.2 2.2 14 F py 0.7 6.9 14.1 1.0 1.2 7.4 14 F dxz 0.0 0.0 0.0 0.0 0.3 0.1 14 F dyz 0.1 0.0 0.3 0.0 0.0 0.2 14 F dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 15 F s 0.0 0.1 0.2 0.0 0.0 0.1 15 F pz 1.2 7.1 4.9 1.1 1.5 5.3 15 F px 3.0 3.8 0.0 2.4 5.5 0.3 15 F py 4.2 6.5 0.3 0.1 0.5 0.5 15 F dz2 0.1 0.1 0.0 0.0 0.0 0.0 15 F dxz 0.1 0.0 0.0 0.0 0.0 0.0 15 F dyz 0.0 0.1 0.1 0.0 0.1 0.1 15 F dx2y2 0.0 0.0 0.1 0.0 0.1 0.0 15 F dxy 0.2 0.0 0.0 0.1 0.1 0.0 16 F s 0.0 0.0 0.1 0.5 0.0 0.0 16 F pz 1.1 0.1 0.2 20.7 0.1 0.0 16 F px 0.1 5.9 3.8 0.7 0.3 0.3 16 F py 5.2 3.3 0.2 9.4 0.0 0.5 16 F dz2 0.1 0.0 0.0 0.4 0.0 0.0 16 F dxz 0.0 0.1 0.1 0.0 0.0 0.0 16 F dyz 0.0 0.1 0.0 0.2 0.0 0.1 16 F dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 16 F dxy 0.0 0.1 0.1 0.0 0.0 0.0 17 F s 0.0 0.0 0.2 0.0 0.0 0.1 17 F pz 1.8 0.0 0.5 4.8 0.0 0.0 17 F px 2.6 2.7 1.7 3.8 0.9 2.4 17 F py 0.0 0.1 0.1 28.3 0.3 0.1 17 F dz2 0.1 0.0 0.0 0.2 0.0 0.0 17 F dxz 0.0 0.0 0.1 0.2 0.1 0.0 17 F dyz 0.1 0.0 0.1 0.1 0.0 0.0 18 C s 0.2 0.1 0.1 0.0 0.0 0.9 18 C pz 0.0 0.1 0.2 0.0 0.0 0.2 18 C px 0.0 0.0 0.0 0.0 0.1 0.2 18 C dz2 0.1 0.0 0.4 0.0 0.3 0.2 18 C dxz 0.4 0.3 1.3 0.0 0.2 1.0 18 C dyz 0.1 0.1 0.3 0.0 0.0 0.6 18 C dx2y2 0.0 0.1 0.2 0.0 0.3 0.4 18 C dxy 0.0 0.1 0.1 0.0 0.2 0.8 19 H pz 0.0 0.0 0.1 0.0 0.1 0.0 19 H px 0.0 0.0 0.1 0.0 0.1 0.2 19 H py 0.1 0.1 1.0 0.1 1.3 3.7 20 H pz 0.1 0.0 0.7 0.0 0.3 0.0 20 H px 0.7 0.2 2.9 0.0 0.6 1.7 20 H py 0.4 0.1 2.1 0.0 0.9 0.1 21 C s 0.1 0.0 0.0 0.0 0.0 0.2 21 C pz 0.0 0.1 0.0 0.0 0.0 0.0 21 C dz2 0.0 0.0 0.0 0.1 0.3 0.0 21 C dyz 0.1 0.8 0.1 0.1 0.3 0.0 21 C dx2y2 0.0 0.1 0.0 0.1 0.4 0.0 22 H px 0.1 0.1 0.0 0.3 0.7 0.0 22 H py 0.1 0.2 0.0 0.3 0.8 0.0 23 H pz 0.0 0.0 0.0 0.1 0.2 0.0 23 H py 0.1 1.3 0.2 0.5 1.1 0.1 24 H px 0.0 0.1 0.0 0.1 0.2 0.0 24 H py 0.1 2.3 0.2 0.0 0.0 0.2 25 C s 0.0 0.1 0.1 0.0 0.2 0.3 25 C px 0.1 0.2 0.0 0.0 0.0 0.1 25 C py 0.2 0.0 0.0 0.0 0.0 0.1 25 C dxz 0.5 0.7 0.0 0.1 0.0 0.4 25 C dyz 0.7 0.0 0.0 0.0 0.0 0.3 25 C dx2y2 0.2 0.1 0.0 0.0 0.0 0.1 25 C dxy 0.0 0.1 0.0 0.0 0.0 0.1 26 H s 0.0 0.2 0.0 0.0 0.0 0.0 26 H pz 0.0 1.6 0.1 0.0 0.0 2.4 26 H px 0.2 0.0 0.0 0.0 0.1 0.8 26 H py 0.1 0.0 0.0 0.0 0.0 0.1 27 H s 0.0 0.0 0.0 0.0 0.1 0.0 27 H pz 1.0 0.3 0.4 0.0 0.7 0.8 27 H px 0.0 0.1 0.0 0.1 0.1 0.1 27 H py 0.6 0.2 0.1 0.1 0.1 0.1 28 H pz 2.2 1.9 0.1 0.1 0.1 0.6 28 H px 0.3 0.2 0.0 0.0 0.1 0.1 28 H py 0.0 0.1 0.1 0.0 0.0 0.1 29 C s 0.3 0.0 0.1 0.0 0.1 0.0 29 C px 0.0 0.1 0.0 0.0 0.2 0.0 29 C dz2 0.0 0.0 0.1 0.0 0.1 0.0 29 C dxz 0.0 0.2 0.1 0.0 0.4 0.0 29 C dyz 0.1 0.1 0.2 0.0 0.3 0.1 29 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.1 30 H pz 0.1 0.1 0.9 0.0 0.2 0.1 30 H px 0.1 0.0 0.0 0.0 0.1 0.0 30 H py 0.0 0.1 0.3 0.0 0.2 0.0 31 H pz 0.0 0.3 0.1 0.0 0.3 0.0 31 H py 0.0 0.1 0.1 0.1 0.1 0.2 32 H pz 0.0 0.7 2.3 0.1 2.0 0.6 32 H px 0.2 0.0 0.1 0.0 0.5 0.0 32 H py 0.3 0.1 0.1 0.0 0.0 0.0 33 H px 0.5 1.1 1.9 0.0 0.2 2.6 33 H py 0.1 0.4 0.2 0.0 0.0 2.4 34 F s 0.1 0.2 0.1 0.1 0.0 0.2 34 F pz 10.6 2.5 5.8 2.3 0.0 2.6 34 F px 0.0 0.0 0.2 0.0 0.1 0.0 34 F py 1.5 1.5 3.1 3.6 3.3 1.7 34 F dxz 0.3 0.0 0.4 0.1 0.0 0.1 34 F dx2y2 0.0 0.0 0.1 0.1 0.0 0.1 34 F dxy 0.0 0.0 0.1 0.0 0.5 0.0 35 F s 0.0 0.1 0.0 0.1 0.0 0.0 35 F pz 0.8 0.1 0.1 0.1 0.0 0.1 35 F px 9.7 3.2 9.5 1.7 2.9 2.9 35 F py 6.1 0.7 0.2 0.6 1.0 1.3 35 F dz2 0.1 0.1 0.2 0.1 0.0 0.1 35 F dxz 0.0 0.0 0.1 0.1 0.1 0.0 35 F dyz 0.1 0.1 0.0 0.0 0.0 0.0 36 C s 0.0 0.2 0.1 0.0 0.0 1.0 36 C pz 0.3 0.1 1.0 0.0 0.1 1.3 36 C px 0.0 0.2 0.3 0.1 0.5 0.2 36 C py 0.0 0.0 0.0 0.0 0.0 0.2 36 C dxz 0.8 0.3 3.7 0.0 0.4 3.4 36 C dyz 0.5 1.7 2.0 0.0 1.4 0.8 36 C dxy 0.0 0.0 0.0 0.0 0.0 1.6 37 S s 0.2 0.0 0.1 0.0 0.5 0.1 37 S pz 0.0 0.0 0.1 0.0 0.0 0.2 37 S px 0.1 1.4 0.1 0.1 0.1 0.0 37 S py 0.1 0.5 0.0 0.0 0.3 0.3 37 S dz2 0.2 0.0 0.0 0.0 0.3 0.0 37 S dxz 0.2 0.2 0.6 0.0 0.2 0.6 37 S dyz 0.1 0.1 0.0 0.0 0.0 0.0 37 S dx2y2 0.1 0.6 0.0 0.0 0.0 0.2 37 S dxy 0.0 0.0 0.0 0.0 0.0 0.1 38 H s 0.0 0.1 0.1 0.0 0.2 0.0 38 H pz 1.2 0.8 6.0 0.0 1.3 4.4 38 H px 0.0 0.0 0.1 0.0 0.2 0.3 38 H py 0.0 0.1 0.1 0.0 0.0 1.5 264 265 266 267 268 269 1.69261 1.70281 1.70816 1.71610 1.73360 1.73687 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 2.6 0.3 0.0 0.1 0.1 0.1 0 C px 0.0 3.8 0.2 4.5 1.4 0.1 0 C py 0.1 1.9 0.7 0.2 0.9 0.1 0 C dz2 0.1 0.0 0.0 0.1 0.1 0.0 0 C dxz 8.2 0.7 0.0 0.8 0.9 0.5 0 C dx2y2 0.0 0.4 0.0 0.7 0.0 0.0 0 C dxy 0.0 0.3 0.1 0.6 0.3 0.0 1 C s 0.0 0.4 0.0 1.5 0.2 0.2 1 C pz 1.3 0.1 0.1 0.1 0.0 0.0 1 C py 0.1 0.2 0.1 0.4 0.0 0.0 1 C dz2 0.3 0.0 0.0 0.1 0.0 0.2 1 C dxz 10.7 1.0 0.0 1.0 0.7 0.3 1 C dyz 0.0 0.0 0.3 0.0 0.9 0.4 1 C dx2y2 0.1 0.3 0.0 0.6 0.0 0.0 1 C dxy 0.1 0.0 0.0 1.1 0.3 0.0 2 C s 0.0 0.3 0.2 0.6 0.4 0.4 2 C pz 0.4 0.1 0.2 0.0 0.3 0.1 2 C px 0.0 0.0 0.2 0.6 0.3 0.4 2 C py 0.1 0.2 0.1 2.2 0.4 0.5 2 C dz2 0.0 0.0 0.0 0.2 0.0 0.2 2 C dxz 1.2 0.0 0.0 0.0 0.2 0.3 2 C dyz 0.7 0.0 0.5 0.5 1.0 0.1 2 C dx2y2 0.0 0.0 0.1 0.5 0.0 0.0 2 C dxy 0.0 0.1 0.1 0.0 0.0 0.3 3 C s 0.1 0.0 0.0 0.2 0.3 0.1 3 C pz 0.0 0.0 0.1 0.1 0.4 0.0 3 C px 0.1 0.1 0.8 0.1 0.3 0.1 3 C py 0.2 0.1 0.5 0.8 0.0 1.7 3 C dz2 0.0 0.1 0.0 0.0 0.2 0.4 3 C dxz 0.0 0.1 0.3 0.1 0.9 0.1 3 C dyz 0.0 0.0 0.0 0.1 0.0 0.2 3 C dx2y2 0.1 0.5 0.3 0.3 0.0 0.3 3 C dxy 0.0 0.0 0.1 0.0 0.0 0.3 4 S s 0.0 1.0 0.0 1.0 0.4 0.0 4 S pz 0.5 0.0 0.0 0.1 0.1 0.2 4 S px 0.0 0.2 0.0 0.4 0.3 0.0 4 S py 0.1 0.1 0.0 0.4 0.0 0.0 4 S dz2 0.0 0.1 0.0 0.1 0.2 0.0 4 S dxz 0.3 0.0 0.1 0.2 0.2 0.0 4 S dyz 1.1 0.3 0.1 0.0 0.0 0.0 4 S dx2y2 0.0 0.5 0.0 0.4 0.0 0.3 5 H s 0.0 0.0 0.0 0.2 0.1 0.0 5 H pz 7.6 0.5 0.0 1.1 0.0 0.7 5 H px 0.0 0.0 0.0 0.2 0.5 0.3 5 H py 0.2 0.2 0.0 1.6 0.0 0.1 6 C s 0.2 0.2 0.3 0.0 0.1 0.0 6 C pz 0.0 0.0 0.5 0.0 0.2 0.1 6 C px 0.3 0.2 2.3 0.2 0.1 0.1 6 C py 0.2 0.2 1.0 0.1 0.1 0.0 6 C dz2 0.3 0.0 0.0 0.0 0.2 0.0 6 C dxz 0.3 0.0 0.0 0.1 0.0 1.0 6 C dyz 0.1 1.0 0.4 0.0 1.9 0.9 6 C dx2y2 0.1 0.2 0.0 0.0 0.0 0.1 6 C dxy 0.0 0.0 0.0 0.0 0.6 0.0 7 C pz 0.0 0.0 0.0 0.1 0.1 0.2 7 C px 0.4 1.7 0.1 2.8 0.1 2.7 7 C py 0.1 1.7 0.1 1.1 0.1 0.0 7 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 7 C dxz 0.0 0.2 0.1 0.1 0.1 1.2 7 C dyz 0.0 0.3 0.1 0.1 0.3 1.9 7 C dx2y2 0.0 0.9 0.0 0.4 0.0 0.0 7 C dxy 0.0 0.1 0.1 0.0 0.0 0.0 8 C s 0.1 0.3 0.4 0.1 0.0 0.5 8 C pz 0.1 0.0 0.0 0.1 0.2 0.0 8 C px 0.1 0.2 0.4 0.1 1.0 2.3 8 C py 0.0 0.4 0.0 0.2 0.1 1.2 8 C dz2 0.1 0.4 0.0 0.0 0.0 0.2 8 C dxz 0.1 0.6 0.0 0.0 0.8 2.7 8 C dyz 0.1 0.5 0.0 0.0 0.1 0.2 8 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 8 C dxy 0.1 0.4 0.0 0.0 0.3 0.0 9 C s 0.2 0.1 0.2 0.0 0.0 0.0 9 C pz 0.1 0.1 0.0 0.0 0.1 0.4 9 C px 0.0 0.3 0.4 0.1 0.1 1.6 9 C py 0.0 0.0 3.9 0.1 0.0 0.1 9 C dz2 0.0 0.3 0.1 0.2 0.2 0.1 9 C dxz 0.7 0.1 0.3 0.0 1.3 0.1 9 C dyz 3.1 0.0 0.5 0.0 0.1 0.1 9 C dx2y2 0.0 0.1 1.0 0.0 0.1 0.1 10 C s 0.0 0.1 0.7 0.2 0.1 0.0 10 C pz 0.1 0.2 0.3 0.0 0.2 0.1 10 C px 0.0 0.4 1.5 0.9 0.4 0.8 10 C py 0.0 0.2 0.3 2.6 0.0 0.1 10 C dz2 0.0 0.1 0.2 0.0 0.1 0.0 10 C dxz 0.6 0.1 0.0 0.0 0.6 0.0 10 C dyz 3.1 0.0 0.0 0.1 0.2 0.0 10 C dx2y2 0.0 0.1 0.0 0.8 0.1 0.7 10 C dxy 0.0 0.1 0.2 0.0 0.4 0.1 11 C s 0.1 0.0 0.1 0.0 0.0 0.6 11 C pz 0.0 0.1 0.2 0.1 0.1 0.1 11 C px 0.2 0.2 0.4 0.2 0.0 0.0 11 C py 0.0 0.2 0.1 0.2 0.2 0.1 11 C dz2 0.1 0.3 0.0 0.0 0.6 0.6 11 C dxz 1.2 0.1 0.1 0.4 0.7 0.6 11 C dyz 0.1 0.1 0.3 1.2 0.7 0.7 11 C dx2y2 0.6 0.0 1.3 0.3 0.6 0.6 11 C dxy 0.2 0.3 0.1 0.1 0.0 0.2 12 C s 0.0 0.1 0.0 0.3 0.0 0.0 12 C pz 0.0 0.0 0.3 0.0 0.3 0.3 12 C px 0.0 0.1 1.4 0.9 0.1 0.1 12 C py 0.0 0.0 0.0 0.1 0.3 0.1 12 C dz2 0.0 0.1 0.0 0.2 0.0 0.1 12 C dxz 0.0 0.0 0.3 0.1 0.5 0.0 12 C dyz 0.9 0.3 0.4 0.1 2.1 0.3 12 C dx2y2 0.1 0.1 1.5 1.4 0.0 0.0 12 C dxy 0.0 0.1 3.7 2.0 1.2 0.9 13 C s 0.0 0.0 0.0 0.1 0.0 0.2 13 C pz 0.1 0.0 0.0 0.0 0.1 0.5 13 C px 0.1 0.1 0.2 0.0 0.3 0.2 13 C py 0.1 0.0 0.2 0.0 0.1 0.1 13 C dz2 0.3 0.0 0.0 0.0 0.6 0.0 13 C dxz 0.3 0.2 0.9 0.0 2.1 0.0 13 C dyz 0.1 0.0 0.5 0.4 0.3 0.0 13 C dx2y2 0.0 0.0 0.7 0.6 1.3 0.4 13 C dxy 0.1 0.3 0.1 0.5 1.1 1.6 14 F s 0.0 0.0 0.1 0.2 0.0 0.0 14 F pz 0.1 0.6 3.3 0.7 0.2 1.1 14 F px 0.9 0.8 11.8 0.2 0.7 3.0 14 F py 0.0 2.2 0.2 1.1 0.0 0.2 14 F dz2 0.0 0.1 0.2 0.0 0.0 0.0 14 F dxz 0.0 0.1 0.1 0.1 0.1 0.1 14 F dyz 0.0 0.0 0.0 0.2 0.1 0.1 15 F s 0.0 0.0 0.0 0.0 0.2 0.1 15 F pz 0.2 2.2 1.3 0.0 1.7 1.3 15 F px 7.5 0.0 9.5 0.0 0.0 0.9 15 F py 0.1 0.2 0.2 0.0 0.1 0.1 15 F dz2 0.0 0.0 0.0 0.0 0.2 0.0 15 F dyz 0.0 0.1 0.1 0.0 0.2 0.3 15 F dxy 0.2 0.0 0.3 0.0 0.0 0.0 16 F s 0.1 0.0 0.5 0.1 0.3 0.0 16 F pz 1.3 0.4 0.3 0.1 0.0 1.5 16 F px 0.9 1.0 0.5 3.1 12.2 0.4 16 F py 0.0 0.0 0.5 0.2 1.5 0.1 16 F dxz 0.0 0.0 0.0 0.0 0.3 0.1 16 F dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 16 F dxy 0.0 0.1 0.0 0.1 0.5 0.1 17 F s 0.0 0.0 0.1 0.2 0.0 0.1 17 F pz 0.4 0.3 1.0 0.0 1.7 0.8 17 F px 1.1 0.5 3.1 1.7 1.5 5.9 17 F py 0.5 0.6 0.6 0.3 0.3 0.2 17 F dz2 0.0 0.0 0.0 0.0 0.2 0.2 17 F dxz 0.0 0.0 0.1 0.0 0.0 0.1 18 C s 0.0 0.0 0.0 0.0 0.0 0.3 18 C px 0.0 0.2 0.0 0.2 0.0 0.1 18 C py 0.0 0.1 0.0 0.1 0.0 0.1 18 C dz2 0.1 1.1 0.0 1.1 0.1 0.4 18 C dyz 0.0 0.0 0.0 0.1 0.0 0.1 18 C dx2y2 0.3 0.8 0.1 0.9 0.1 0.4 18 C dxy 0.2 0.8 0.1 1.1 0.1 0.6 19 H s 0.0 0.1 0.0 0.1 0.0 0.1 19 H pz 0.0 0.1 0.0 0.1 0.0 0.2 19 H px 0.0 0.5 0.0 0.6 0.0 0.3 19 H py 1.4 7.0 0.6 6.8 0.5 2.7 20 H pz 0.1 0.6 0.0 0.6 0.1 0.3 20 H px 0.1 0.4 0.2 0.0 0.4 0.3 20 H py 0.2 1.5 0.0 0.9 0.2 0.2 21 C s 0.1 0.1 0.2 0.1 0.1 0.0 21 C pz 0.3 0.0 0.0 0.0 0.0 0.0 21 C px 0.0 0.5 0.1 0.3 0.2 0.0 21 C py 0.0 0.1 0.0 0.2 0.0 0.0 21 C dz2 0.0 1.5 0.2 1.5 0.6 0.0 21 C dyz 2.2 0.3 0.0 0.0 0.1 0.1 21 C dx2y2 0.0 3.0 0.2 2.3 1.1 0.1 21 C dxy 0.0 0.2 0.0 0.2 0.1 0.0 22 H s 0.0 0.2 0.0 0.1 0.1 0.0 22 H pz 0.0 0.1 0.0 0.1 0.2 0.0 22 H px 0.0 5.5 0.4 4.9 1.8 0.2 22 H py 0.0 6.1 0.5 5.0 1.8 0.2 23 H pz 0.4 0.5 0.1 0.5 0.2 0.1 23 H px 0.0 0.8 0.1 0.6 0.4 0.0 23 H py 6.8 0.1 0.3 1.6 0.0 1.0 24 H pz 0.0 0.5 0.0 0.3 0.2 0.0 24 H px 0.0 0.7 0.1 0.8 0.2 0.0 24 H py 5.6 4.6 0.0 0.5 2.0 0.3 25 C px 0.0 0.1 0.2 0.0 0.1 0.2 25 C dz2 0.0 0.1 0.0 0.0 0.0 0.2 25 C dxz 0.1 0.8 0.1 0.0 1.0 0.5 25 C dyz 0.0 0.2 0.0 0.2 0.1 0.6 25 C dx2y2 0.0 0.0 0.0 0.2 0.3 0.1 25 C dxy 0.0 0.2 0.1 0.0 0.0 0.6 26 H pz 0.0 3.5 0.5 0.0 2.1 7.0 26 H px 0.2 1.7 0.1 0.0 0.4 0.4 26 H py 0.3 0.3 0.1 0.0 0.0 0.0 27 H pz 0.2 1.3 0.1 0.0 0.3 1.2 27 H px 0.3 1.4 0.0 0.0 0.2 0.0 27 H py 0.1 0.1 0.0 0.0 0.0 0.4 28 H pz 0.0 0.9 0.4 0.0 3.4 3.1 28 H px 0.2 0.4 0.0 0.0 0.7 0.1 28 H py 0.2 0.7 0.0 0.4 0.2 0.1 29 C s 0.2 0.1 0.0 0.0 0.2 0.0 29 C px 0.0 0.0 0.1 0.0 0.1 0.0 29 C py 0.0 0.0 0.0 0.1 0.0 0.2 29 C dz2 0.0 0.0 0.0 0.0 0.1 0.2 29 C dxz 0.0 0.3 0.2 0.0 1.2 0.0 29 C dyz 0.0 0.0 0.0 0.0 0.0 0.8 29 C dx2y2 0.0 0.1 0.0 0.2 0.1 0.7 29 C dxy 0.0 0.0 0.2 0.0 0.1 0.0 30 H pz 0.1 0.0 0.2 0.4 0.0 2.6 30 H px 0.0 0.0 0.8 0.1 0.5 0.0 30 H py 0.0 0.0 0.1 0.0 0.0 0.7 31 H s 0.0 0.1 0.2 0.0 0.1 0.0 31 H pz 0.2 0.5 1.2 0.4 3.4 0.1 31 H px 0.1 0.0 0.3 0.2 1.1 0.0 31 H py 0.0 0.0 0.4 0.2 0.3 0.1 32 H pz 0.0 0.3 0.1 0.0 0.8 0.8 32 H px 0.0 0.0 0.0 0.0 0.7 0.6 32 H py 0.0 0.3 0.2 0.1 0.2 0.2 33 H pz 0.0 0.1 0.0 0.1 0.0 0.1 33 H px 0.1 0.1 0.1 0.5 0.1 1.2 33 H py 0.2 0.9 0.1 1.4 0.0 1.3 34 F s 0.2 0.1 0.0 0.0 0.2 0.1 34 F pz 5.9 0.5 0.8 1.7 0.0 0.3 34 F px 0.5 0.3 6.7 1.8 0.4 1.1 34 F py 0.0 0.0 3.7 1.6 5.3 0.0 34 F dxz 0.1 0.0 0.3 0.0 0.0 0.0 34 F dx2y2 0.0 0.0 0.8 0.1 0.0 0.0 34 F dxy 0.0 0.0 0.2 0.4 0.2 0.1 35 F s 0.0 0.0 0.2 0.1 0.1 0.1 35 F pz 0.2 0.4 3.3 1.1 0.7 0.2 35 F px 3.3 0.5 2.7 0.8 0.0 0.4 35 F py 1.1 0.1 0.0 0.1 1.1 2.2 35 F dz2 0.0 0.0 0.2 0.1 0.2 0.0 35 F dxz 0.0 0.0 0.1 0.1 0.1 0.0 35 F dyz 0.1 0.0 0.0 0.0 0.3 0.2 36 C s 0.1 0.2 0.0 0.4 0.1 0.2 36 C pz 0.0 0.0 0.0 0.0 0.3 0.0 36 C px 0.2 0.1 0.1 0.0 0.0 0.4 36 C py 0.0 0.2 0.0 0.1 0.0 0.0 36 C dz2 0.1 0.7 0.3 0.0 0.0 0.6 36 C dxz 0.1 0.0 0.0 0.1 0.9 0.0 36 C dyz 0.1 0.9 0.1 0.1 0.1 3.4 36 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.2 36 C dxy 0.1 1.4 0.0 0.4 0.1 0.1 37 S s 0.2 0.8 0.3 0.4 0.1 0.6 37 S pz 0.0 0.1 0.0 0.0 0.0 0.1 37 S px 0.3 0.5 0.3 0.2 0.0 0.4 37 S py 0.3 0.2 0.2 0.1 0.0 0.1 37 S dz2 0.0 0.1 0.1 0.1 0.1 0.2 37 S dxz 0.0 0.0 0.0 0.1 0.1 0.3 37 S dyz 0.0 0.2 0.0 0.0 0.2 0.3 37 S dx2y2 0.2 0.1 0.3 0.1 0.0 0.0 37 S dxy 0.1 0.4 0.8 0.2 0.1 0.0 38 H s 0.1 0.0 0.1 0.0 0.0 0.1 38 H pz 0.0 0.1 0.1 0.4 1.8 0.3 38 H px 0.0 0.1 0.2 0.1 0.0 0.1 38 H py 0.0 0.5 0.0 0.0 0.1 0.0 270 271 272 273 274 275 1.74751 1.76123 1.76850 1.77522 1.77579 1.78068 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.0 0.0 0.0 0.0 0.1 0.0 0 C px 1.0 0.1 0.0 0.0 0.0 0.1 0 C py 0.2 0.1 0.2 0.0 0.0 0.0 0 C dxz 0.3 0.1 0.1 0.0 0.3 0.9 0 C dx2y2 0.3 0.0 0.1 0.0 0.0 0.0 1 C s 0.1 0.0 0.0 0.0 0.0 0.0 1 C pz 0.2 0.0 0.0 0.0 0.1 0.0 1 C px 0.1 0.0 0.0 0.0 0.0 0.2 1 C py 0.1 0.0 0.1 0.0 0.0 0.3 1 C dxz 0.2 0.1 0.2 0.0 0.3 0.7 1 C dyz 1.8 0.1 0.1 0.0 0.0 1.0 2 C s 0.2 0.1 0.0 0.0 0.0 0.2 2 C pz 0.5 0.1 0.1 0.0 0.0 0.1 2 C px 0.4 0.1 0.6 0.0 0.0 1.6 2 C py 0.1 0.0 0.2 0.0 0.0 0.1 2 C dz2 0.6 0.0 0.1 0.0 0.0 0.1 2 C dxz 0.0 0.9 0.8 0.0 0.0 0.0 2 C dyz 1.5 0.4 0.5 0.0 0.0 1.0 2 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.1 2 C dxy 0.1 0.3 0.1 0.0 0.0 0.1 3 C s 0.3 0.0 0.2 0.0 0.0 0.1 3 C pz 0.0 0.2 0.4 0.0 0.0 0.0 3 C px 0.5 0.5 1.2 0.0 0.0 0.3 3 C py 0.4 0.0 0.2 0.0 0.0 0.2 3 C dz2 0.0 0.3 0.1 0.0 0.0 0.0 3 C dxz 0.1 0.8 2.7 0.0 0.1 0.2 3 C dx2y2 0.0 0.1 0.2 0.0 0.0 0.1 3 C dxy 0.1 0.0 0.0 0.0 0.0 0.1 4 S s 0.2 0.0 0.0 0.0 0.0 0.0 4 S dxz 0.0 0.1 0.4 0.0 0.0 0.1 4 S dx2y2 0.3 0.2 0.1 0.0 0.0 0.0 5 H s 0.4 0.0 0.2 0.0 0.0 0.1 5 H pz 1.0 0.1 0.0 0.0 0.0 0.0 5 H px 0.2 0.1 0.0 0.0 0.0 0.1 5 H py 0.3 0.0 0.1 0.0 0.0 0.2 6 C s 0.5 0.3 0.1 0.0 0.0 0.4 6 C pz 0.1 0.1 0.0 0.0 0.0 0.0 6 C px 0.8 0.1 0.0 0.0 0.0 0.0 6 C py 0.3 0.0 0.2 0.0 0.0 0.0 6 C dz2 0.0 0.0 0.2 0.0 0.0 0.0 6 C dxz 0.2 0.0 0.4 0.0 0.0 0.0 6 C dyz 0.0 0.0 0.1 0.0 0.0 0.5 6 C dx2y2 0.1 0.0 0.3 0.0 0.0 0.0 6 C dxy 0.0 0.0 0.2 0.0 0.0 0.0 7 C s 0.0 0.1 0.0 0.0 0.0 0.0 7 C px 0.5 0.2 0.4 0.0 0.0 0.1 7 C py 0.8 0.1 0.0 0.0 0.0 0.2 7 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 7 C dxz 0.2 0.0 0.4 0.0 0.0 0.1 7 C dyz 0.4 0.3 0.6 0.0 0.1 0.0 7 C dx2y2 0.4 0.2 0.0 0.0 0.0 0.0 8 C s 0.1 0.2 0.0 0.0 0.0 0.1 8 C px 0.1 0.0 0.1 0.1 0.0 0.8 8 C py 0.5 0.2 0.1 0.0 0.0 0.1 8 C dxz 0.0 0.1 0.6 0.0 0.0 0.3 8 C dyz 0.1 0.2 0.0 0.0 0.0 0.0 8 C dx2y2 0.1 0.5 0.1 0.0 0.0 0.0 8 C dxy 0.3 0.0 0.1 0.0 0.0 0.1 9 C s 0.8 0.1 0.2 0.0 0.0 0.1 9 C pz 0.9 0.0 0.2 0.0 0.0 0.0 9 C px 2.3 0.2 0.0 0.1 0.0 0.7 9 C py 0.1 0.8 0.0 0.1 0.0 0.2 9 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 9 C dxz 0.0 0.0 0.5 0.0 0.0 0.4 9 C dyz 0.0 0.2 0.0 0.0 0.0 0.6 9 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.4 9 C dxy 0.1 0.1 0.3 0.0 0.0 0.4 10 C s 0.0 0.3 0.5 0.0 0.0 0.2 10 C pz 0.3 0.1 0.0 0.0 0.0 0.1 10 C px 1.2 0.0 0.4 0.1 0.0 0.7 10 C py 0.4 0.2 0.1 0.0 0.0 0.1 10 C dz2 0.1 0.2 0.1 0.0 0.0 0.7 10 C dxz 0.1 0.1 0.4 0.0 0.0 0.0 10 C dyz 0.2 0.7 0.6 0.0 0.0 0.2 10 C dx2y2 0.3 0.4 0.0 0.0 0.0 0.6 10 C dxy 0.0 0.1 0.1 0.0 0.0 0.1 11 C s 1.3 0.3 0.2 0.0 0.0 0.5 11 C pz 0.4 0.1 0.0 0.0 0.0 0.6 11 C px 0.4 0.0 1.2 0.0 0.0 0.0 11 C py 0.4 2.3 0.0 0.0 0.0 0.8 11 C dz2 0.5 2.2 0.1 0.0 0.0 1.0 11 C dxz 1.2 0.4 0.4 0.0 0.0 0.0 11 C dyz 0.2 5.1 0.0 0.1 0.0 1.6 11 C dx2y2 0.2 1.5 0.4 0.0 0.0 0.1 11 C dxy 0.1 0.5 0.6 0.0 0.0 0.4 12 C s 0.0 0.2 0.2 0.0 0.0 0.1 12 C pz 0.2 0.1 0.5 0.0 0.0 0.2 12 C px 0.1 0.2 0.8 0.0 0.0 0.1 12 C py 0.0 1.1 0.2 0.0 0.0 1.1 12 C dz2 0.0 0.0 1.0 0.0 0.0 0.5 12 C dxz 0.0 3.8 7.6 0.1 0.1 0.3 12 C dyz 0.2 0.7 0.2 0.0 0.0 0.1 12 C dx2y2 0.7 0.0 1.1 0.0 0.0 0.5 12 C dxy 1.4 2.0 0.9 0.0 0.0 0.2 13 C s 0.8 0.2 0.7 0.1 0.0 0.0 13 C pz 0.0 0.0 0.2 0.0 0.0 0.1 13 C px 0.3 1.4 0.2 0.0 0.0 1.2 13 C py 0.2 0.1 1.3 0.0 0.0 0.8 13 C dz2 0.4 1.1 3.8 0.1 0.1 4.9 13 C dxz 0.8 0.0 0.1 0.0 0.0 0.0 13 C dyz 0.2 0.2 0.6 0.0 0.0 2.0 13 C dx2y2 0.1 0.2 1.0 0.0 0.0 0.1 13 C dxy 0.3 1.0 0.2 0.0 0.0 1.0 14 F s 0.5 0.0 0.1 0.0 0.0 0.2 14 F pz 0.0 2.0 0.5 0.0 0.0 0.6 14 F px 2.0 0.3 2.0 0.2 0.0 1.9 14 F py 0.2 11.9 0.0 0.3 0.1 2.7 14 F dz2 0.0 0.1 0.0 0.0 0.0 0.1 14 F dyz 0.0 1.8 0.0 0.0 0.0 0.4 14 F dx2y2 0.1 0.0 0.0 0.0 0.0 0.1 14 F dxy 0.1 0.1 0.0 0.0 0.0 0.1 15 F s 0.2 0.1 0.1 0.0 0.0 0.1 15 F pz 0.6 2.2 0.0 0.1 0.1 8.2 15 F px 8.4 0.4 5.1 0.0 0.3 1.7 15 F py 0.9 8.3 0.0 0.3 0.0 0.8 15 F dz2 0.0 0.7 0.0 0.0 0.0 0.4 15 F dxz 0.1 0.1 0.2 0.0 0.0 0.0 15 F dyz 0.1 0.0 0.0 0.0 0.0 0.2 15 F dx2y2 0.0 1.1 0.0 0.0 0.0 0.1 15 F dxy 0.0 0.0 0.2 0.0 0.0 0.2 16 F s 0.1 0.0 0.0 0.0 0.0 0.0 16 F pz 0.2 0.1 1.1 0.0 0.0 0.2 16 F px 10.4 2.9 0.3 0.1 0.2 1.6 16 F py 0.0 0.1 1.7 0.0 0.0 2.0 16 F dz2 0.0 0.1 0.4 0.0 0.0 0.4 16 F dxz 0.1 0.2 0.0 0.0 0.0 0.2 16 F dx2y2 0.0 0.0 0.5 0.0 0.0 0.3 16 F dxy 0.0 0.1 0.0 0.0 0.0 0.3 17 F s 0.0 0.0 0.1 0.0 0.0 0.1 17 F pz 2.6 0.8 0.9 0.1 0.1 3.2 17 F px 0.9 4.3 3.4 0.0 0.0 5.9 17 F py 0.3 0.5 4.8 0.1 0.1 7.9 17 F dz2 0.3 0.2 0.1 0.0 0.0 0.7 17 F dxz 0.1 0.3 0.1 0.0 0.0 0.3 17 F dyz 0.0 0.2 0.7 0.0 0.0 0.6 17 F dx2y2 0.0 0.0 0.4 0.0 0.0 0.0 17 F dxy 0.0 0.0 0.0 0.0 0.0 0.4 18 C dz2 0.3 0.1 0.1 0.0 0.0 0.1 18 C dx2y2 0.2 0.1 0.1 0.0 0.0 0.1 18 C dxy 0.1 0.1 0.1 0.0 0.0 0.1 19 H pz 0.0 0.0 0.1 22.6 8.5 1.0 19 H px 0.1 0.1 0.1 0.1 0.0 0.0 19 H py 1.7 1.2 0.6 0.4 0.3 0.3 20 H pz 0.1 0.1 0.0 6.2 2.5 0.3 20 H px 0.3 0.5 0.2 12.0 4.2 0.3 20 H py 0.4 0.3 0.0 4.2 1.8 0.3 21 C dz2 0.3 0.0 0.0 0.0 0.0 0.0 21 C dx2y2 0.9 0.0 0.0 0.0 0.0 0.1 22 H pz 0.2 0.1 0.9 8.8 23.2 0.0 22 H px 1.4 0.1 0.0 0.0 0.1 0.2 22 H py 1.7 0.1 0.1 0.0 0.2 0.2 23 H pz 0.6 0.0 0.2 2.1 6.0 0.1 23 H px 0.7 0.0 0.4 4.8 13.2 0.1 23 H py 0.1 0.2 0.2 1.3 2.8 0.2 24 H pz 0.0 0.0 0.2 2.2 6.0 0.0 24 H px 0.0 0.0 0.5 5.6 15.7 0.1 24 H py 0.3 0.1 0.1 0.9 1.6 0.0 25 C dxz 0.2 0.0 0.0 0.0 0.0 0.2 25 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.1 26 H pz 0.0 0.1 0.3 0.0 0.0 0.5 26 H px 0.0 0.0 0.3 0.1 0.0 0.0 26 H py 0.1 0.1 0.2 0.1 0.0 0.0 27 H pz 0.4 0.1 0.1 0.1 0.0 0.1 27 H px 0.0 0.0 0.2 0.1 0.1 0.1 28 H pz 0.1 0.0 0.2 0.2 0.0 1.2 28 H px 0.1 0.0 0.2 0.0 0.0 0.3 28 H py 0.1 0.2 0.3 0.1 0.0 0.2 29 C s 0.1 0.0 0.1 0.0 0.0 0.1 29 C px 0.1 0.1 0.1 0.0 0.0 0.0 29 C dxz 0.4 0.2 0.1 0.0 0.0 0.1 29 C dyz 0.1 0.0 0.2 0.0 0.0 0.1 29 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.1 29 C dxy 0.2 0.1 0.2 0.0 0.0 0.0 30 H pz 0.5 0.1 0.0 0.0 0.0 0.1 30 H px 0.7 0.2 0.8 0.1 0.1 0.0 30 H py 0.1 0.1 0.0 0.0 0.0 0.0 31 H s 0.1 0.0 0.1 0.0 0.0 0.1 31 H pz 0.8 1.8 4.2 0.0 0.0 0.2 31 H px 0.2 0.0 1.7 0.1 0.0 0.1 31 H py 0.4 0.0 1.9 0.1 0.1 0.7 32 H pz 0.7 1.4 1.2 0.1 0.0 0.0 32 H px 0.4 0.0 0.5 0.1 0.0 0.0 32 H py 0.3 0.2 0.5 0.2 0.0 0.1 33 H pz 0.0 0.0 0.0 5.3 2.2 0.0 33 H px 0.0 0.1 0.3 10.4 3.6 0.3 33 H py 0.2 0.0 0.3 7.1 3.3 0.0 34 F s 0.0 0.5 0.3 0.0 0.0 0.0 34 F pz 0.4 0.2 1.7 0.1 0.1 3.8 34 F px 0.3 0.2 0.8 0.0 0.0 0.1 34 F py 5.2 2.3 0.1 0.0 0.1 4.0 34 F dz2 0.0 0.1 0.5 0.0 0.0 0.1 34 F dxz 0.0 0.1 0.6 0.0 0.0 0.0 34 F dyz 0.2 0.0 0.0 0.0 0.0 0.1 34 F dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 34 F dxy 0.2 0.4 0.1 0.0 0.0 0.1 35 F s 0.0 0.4 0.0 0.0 0.0 0.4 35 F pz 0.7 1.0 0.1 0.1 0.0 1.1 35 F px 0.6 3.0 9.6 0.1 0.2 0.4 35 F py 7.8 4.4 0.4 0.9 0.0 2.1 35 F dxz 0.0 0.7 1.7 0.0 0.0 0.1 35 F dyz 0.3 0.7 0.0 0.0 0.0 0.1 35 F dxy 0.2 0.0 0.1 0.0 0.0 0.1 36 C s 0.1 0.2 0.1 0.0 0.0 0.2 36 C pz 0.1 0.0 0.0 0.0 0.0 0.1 36 C px 0.0 0.2 0.0 0.0 0.0 0.1 36 C py 0.0 0.1 0.0 0.0 0.0 0.1 36 C dz2 0.1 0.4 0.0 0.0 0.0 0.0 36 C dxz 0.5 0.0 0.2 0.0 0.0 0.3 36 C dyz 0.3 0.3 1.4 0.0 0.2 0.0 36 C dxy 0.2 0.2 0.0 0.0 0.0 0.0 37 S s 0.1 0.0 0.0 0.0 0.0 0.0 37 S px 0.7 0.1 0.2 0.0 0.0 0.2 37 S dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 37 S dxy 0.2 0.0 0.0 0.0 0.0 0.0 38 H s 0.0 0.1 0.0 0.0 0.0 0.0 38 H pz 1.4 0.1 0.1 0.0 0.0 0.6 276 277 278 279 280 281 1.78426 1.81130 1.81382 1.82882 1.83265 1.83737 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.1 0.0 0 C py 0.0 0.3 0.2 0.0 0.1 0.1 0 C dxz 0.0 0.0 0.1 0.3 1.5 0.0 0 C dyz 0.0 0.0 0.0 0.1 0.1 0.9 0 C dx2y2 0.0 0.2 0.0 0.2 0.6 0.2 0 C dxy 0.1 0.1 0.0 0.0 0.1 0.0 1 C s 0.0 0.0 0.1 0.0 0.5 0.1 1 C px 0.1 0.0 0.0 0.0 0.5 0.1 1 C py 0.1 0.0 0.2 0.0 0.2 0.5 1 C dz2 0.0 0.1 0.0 0.4 0.0 0.1 1 C dxz 0.0 0.0 0.0 0.2 1.0 0.0 1 C dyz 0.0 0.1 0.1 0.2 1.4 0.0 1 C dx2y2 0.0 0.2 0.0 0.3 0.0 0.1 1 C dxy 0.1 0.1 0.1 0.0 0.0 0.1 2 C s 0.0 0.3 0.1 0.2 0.6 0.2 2 C pz 0.0 0.6 0.1 0.1 0.1 0.0 2 C px 0.4 0.0 0.2 0.0 1.7 0.3 2 C py 0.6 0.1 0.3 0.4 0.1 1.8 2 C dz2 0.1 0.1 0.0 0.0 0.1 1.4 2 C dxz 0.6 0.4 0.0 0.6 0.4 0.0 2 C dyz 0.1 0.2 0.1 0.0 0.1 0.1 2 C dx2y2 0.0 0.1 0.4 0.0 0.4 0.0 2 C dxy 0.0 0.7 0.0 0.3 0.0 0.8 3 C s 0.1 0.6 0.2 0.2 1.1 0.2 3 C pz 0.1 0.2 0.0 0.0 0.4 0.1 3 C px 1.2 0.1 0.3 0.7 0.0 0.0 3 C py 0.0 0.5 0.5 0.0 0.8 0.7 3 C dz2 0.1 0.1 0.1 0.3 0.0 0.8 3 C dxz 0.5 0.3 0.2 0.1 1.8 0.0 3 C dyz 0.0 0.3 0.1 0.7 0.0 0.3 3 C dx2y2 0.0 0.1 0.4 0.0 0.8 0.6 3 C dxy 0.0 0.1 0.3 0.0 0.1 0.3 4 S s 0.0 0.3 0.0 0.0 0.4 0.4 4 S px 0.0 0.2 0.0 0.1 0.4 0.2 4 S py 0.0 0.0 0.0 0.1 0.3 0.0 4 S dz2 0.0 0.1 0.0 0.1 0.0 0.1 4 S dyz 0.1 0.1 0.0 0.0 0.4 0.0 4 S dx2y2 0.1 0.0 0.0 0.0 0.0 0.1 5 H s 0.1 0.1 0.0 0.1 0.2 0.1 5 H pz 0.0 0.7 0.2 0.4 0.0 0.2 5 H px 0.0 0.1 0.0 0.1 0.1 0.0 5 H py 0.1 0.0 0.1 0.0 0.0 0.7 6 C s 0.0 0.0 0.2 0.8 0.0 0.3 6 C pz 0.0 0.6 0.1 0.3 0.5 0.0 6 C px 0.0 0.0 0.1 1.2 0.4 0.1 6 C py 0.0 0.1 0.0 0.0 1.3 1.8 6 C dz2 0.1 0.4 0.0 1.1 0.5 1.0 6 C dxz 0.0 1.6 2.2 2.3 0.0 0.0 6 C dyz 0.0 0.0 0.7 0.6 0.8 0.8 6 C dx2y2 0.1 0.0 0.0 0.1 0.0 0.0 6 C dxy 0.2 0.1 0.1 0.3 0.1 0.6 7 C s 0.0 0.0 0.1 0.1 0.0 0.2 7 C pz 0.0 0.2 0.0 0.0 0.0 0.0 7 C px 0.0 0.1 0.1 0.2 0.2 0.3 7 C py 0.0 0.0 0.0 0.2 0.0 0.1 7 C dz2 0.1 0.0 0.0 0.1 0.3 0.0 7 C dxz 0.0 0.5 0.2 0.4 2.8 0.3 7 C dyz 0.4 1.0 0.0 0.4 1.4 0.8 7 C dx2y2 0.0 0.1 0.1 0.1 0.0 0.1 8 C s 0.1 0.3 0.0 0.8 0.1 0.1 8 C pz 0.0 0.1 0.0 0.0 0.1 0.0 8 C px 0.1 0.4 0.2 0.4 0.0 0.2 8 C py 0.2 1.2 0.1 0.5 2.3 2.0 8 C dz2 0.0 0.3 0.0 0.0 1.1 0.6 8 C dxz 0.4 1.0 0.1 0.2 1.5 0.1 8 C dyz 0.0 0.6 0.0 0.4 0.6 0.1 8 C dx2y2 0.0 0.0 0.3 2.2 0.4 1.4 8 C dxy 0.0 0.5 0.3 0.2 1.4 0.1 9 C s 0.2 0.0 0.3 0.1 0.3 0.4 9 C pz 0.0 0.0 0.0 0.1 0.4 0.1 9 C px 0.3 1.3 2.5 1.1 0.2 0.0 9 C py 0.6 0.6 0.5 0.1 0.3 0.4 9 C dz2 0.1 0.8 0.7 0.0 0.0 0.2 9 C dxz 0.0 0.3 0.9 1.2 0.3 0.0 9 C dyz 0.4 0.2 1.1 1.4 0.1 0.1 9 C dx2y2 0.1 0.0 0.1 0.4 0.4 0.1 9 C dxy 0.0 0.2 1.8 0.0 0.1 1.0 10 C s 0.0 0.2 0.1 0.1 0.2 0.4 10 C pz 0.0 0.1 0.1 0.0 0.2 0.0 10 C px 0.5 2.5 0.3 0.8 0.1 0.0 10 C py 3.5 0.0 1.4 0.5 0.1 0.2 10 C dz2 0.0 0.1 0.5 0.0 0.0 0.4 10 C dxz 0.1 0.1 0.3 0.1 0.0 0.4 10 C dyz 1.2 0.4 0.8 0.6 0.4 0.1 10 C dx2y2 0.2 0.1 0.0 0.4 0.4 0.2 10 C dxy 0.1 1.7 0.1 0.1 0.3 0.6 11 C s 0.2 0.4 0.1 0.1 0.1 0.0 11 C pz 0.1 0.9 0.0 0.1 0.1 0.0 11 C px 0.2 0.3 1.3 0.2 0.3 0.1 11 C py 0.9 0.2 0.0 0.4 0.0 0.0 11 C dz2 0.0 1.1 2.4 0.1 0.2 0.2 11 C dxz 0.1 0.5 0.5 0.2 0.3 1.1 11 C dyz 0.7 0.1 1.1 0.1 0.1 0.1 11 C dx2y2 0.0 0.2 0.0 0.6 0.3 0.2 11 C dxy 0.0 0.7 0.7 0.4 0.6 0.1 12 C s 0.0 0.1 0.2 1.1 0.1 0.0 12 C pz 0.0 1.0 1.8 0.2 0.0 0.2 12 C px 0.1 0.0 0.0 1.0 0.1 0.1 12 C py 0.6 0.2 0.2 0.3 0.3 0.0 12 C dz2 0.0 0.5 1.3 0.1 0.0 0.0 12 C dxz 0.2 0.6 6.1 1.7 0.9 0.0 12 C dyz 0.0 0.3 0.0 0.2 0.1 0.0 12 C dx2y2 0.0 0.3 2.8 0.7 0.0 0.2 12 C dxy 0.4 0.0 0.2 0.0 0.2 0.0 13 C s 0.2 0.4 0.2 1.3 0.1 0.0 13 C pz 0.1 0.0 0.6 0.3 0.0 0.1 13 C px 0.1 0.1 0.2 0.0 0.5 0.3 13 C py 1.2 0.2 0.2 0.5 0.0 0.0 13 C dz2 1.4 0.2 2.7 0.9 0.0 0.4 13 C dxz 0.2 0.4 1.9 0.0 0.1 0.4 13 C dyz 1.3 0.1 0.0 0.5 0.0 0.0 13 C dx2y2 0.7 0.4 1.7 0.4 0.1 0.2 13 C dxy 0.0 0.0 0.6 1.1 0.0 0.3 14 F s 0.1 0.4 0.1 0.2 0.0 0.1 14 F pz 0.7 0.8 0.2 0.6 0.3 0.4 14 F px 3.9 0.2 4.3 0.5 1.7 0.1 14 F py 5.3 0.2 1.9 1.3 0.3 0.1 14 F dz2 0.1 0.1 0.0 0.2 0.0 0.0 14 F dxz 0.1 0.2 0.7 0.1 0.1 0.2 14 F dyz 0.3 0.0 0.3 0.0 0.1 0.0 14 F dxy 0.0 0.0 0.0 0.1 0.0 0.0 15 F s 0.1 0.0 0.0 0.0 0.1 0.0 15 F pz 3.6 1.5 0.2 0.0 0.6 0.2 15 F px 0.1 1.5 2.9 0.1 0.4 0.1 15 F py 4.7 2.6 0.2 0.8 0.1 0.2 15 F dz2 0.3 0.0 0.2 0.0 0.0 0.0 15 F dyz 0.0 0.8 0.0 0.0 0.2 0.0 15 F dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 15 F dxy 0.1 0.0 0.4 0.1 0.1 0.0 16 F s 0.1 0.0 0.0 0.0 0.0 0.1 16 F pz 1.6 0.6 0.4 4.3 0.3 0.5 16 F px 0.4 0.1 0.5 0.1 0.3 0.4 16 F py 10.5 1.0 1.6 0.4 0.1 0.1 16 F dz2 0.5 0.0 0.2 0.3 0.0 0.1 16 F dyz 0.4 0.0 0.4 0.1 0.0 0.0 16 F dx2y2 0.3 0.1 0.0 0.2 0.0 0.0 16 F dxy 0.2 0.0 0.0 0.1 0.0 0.0 17 F s 0.0 0.0 0.2 0.2 0.0 0.1 17 F pz 0.2 0.1 0.6 0.0 0.1 0.4 17 F px 0.7 1.3 0.5 0.4 1.2 0.7 17 F py 7.1 0.1 0.2 0.8 0.0 0.0 17 F dxz 0.1 0.2 0.4 0.0 0.0 0.3 17 F dyz 0.9 0.0 0.0 0.1 0.0 0.0 17 F dx2y2 0.0 0.1 0.0 0.2 0.0 0.0 17 F dxy 0.1 0.0 0.0 0.1 0.0 0.0 18 C s 0.0 0.0 0.0 0.2 0.0 0.0 18 C dyz 0.0 0.0 0.0 0.0 0.2 0.0 18 C dxy 0.0 0.0 0.1 0.0 0.2 0.4 19 H pz 0.1 0.5 0.0 0.1 0.7 0.2 19 H py 0.0 0.0 0.5 0.3 0.4 1.7 20 H pz 0.2 0.1 0.1 0.0 0.7 0.6 20 H px 0.0 0.0 0.0 0.0 0.5 0.6 20 H py 0.3 0.2 0.2 0.0 1.6 0.7 21 C s 0.0 0.1 0.1 0.0 0.0 0.0 21 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 21 C dxy 0.0 0.0 0.0 0.1 0.1 0.0 22 H pz 0.0 0.1 0.1 0.0 0.0 0.1 22 H px 0.0 0.4 0.0 0.1 0.1 0.0 22 H py 0.1 0.5 0.1 0.2 0.4 0.1 23 H pz 0.0 0.0 0.0 0.0 0.0 0.1 23 H py 0.0 0.2 0.1 0.1 0.1 0.1 24 H px 0.0 0.1 0.0 0.0 0.0 0.3 24 H py 0.0 0.1 0.1 0.1 0.0 0.9 25 C pz 0.0 0.0 0.0 0.0 0.2 0.1 25 C px 0.1 0.2 0.0 0.0 0.0 0.0 25 C py 0.0 0.0 0.0 0.0 0.1 0.1 25 C dz2 0.0 0.1 0.0 0.0 0.3 0.2 25 C dxz 0.0 0.5 0.0 0.4 0.5 0.0 25 C dyz 0.0 0.4 0.1 0.0 0.0 0.0 25 C dx2y2 0.0 0.4 0.0 0.2 0.4 0.4 25 C dxy 0.2 0.0 0.0 0.0 0.2 0.2 26 H pz 0.1 0.2 0.0 0.5 0.3 0.2 26 H px 0.3 1.2 0.0 0.2 2.4 4.0 26 H py 0.0 1.2 0.0 1.3 4.2 8.2 27 H s 0.0 0.0 0.0 0.0 0.1 0.1 27 H pz 0.1 3.3 0.0 0.1 3.6 2.9 27 H px 0.0 2.1 0.0 0.1 5.9 15.3 27 H py 0.0 0.6 0.0 0.3 0.8 0.2 28 H pz 0.1 3.4 0.0 0.2 0.1 0.7 28 H px 0.3 0.1 0.0 0.0 1.8 0.2 28 H py 0.4 1.2 0.0 0.1 12.3 5.7 29 C s 0.0 0.1 0.1 0.0 0.1 0.0 29 C px 0.1 0.1 0.0 0.0 0.1 0.1 29 C dz2 0.0 0.1 0.0 0.1 0.0 0.2 29 C dxz 0.1 0.2 0.0 0.7 0.2 0.1 29 C dyz 0.0 0.4 0.0 0.0 0.0 0.0 29 C dx2y2 0.0 0.2 0.0 0.0 0.2 0.2 29 C dxy 0.4 0.2 0.0 0.0 0.0 0.0 30 H pz 0.1 1.4 0.6 1.4 0.4 1.8 30 H px 0.7 3.8 3.9 8.7 0.0 3.2 30 H py 0.0 0.9 0.4 0.4 0.0 0.1 31 H pz 1.0 0.4 0.4 3.5 1.3 0.7 31 H px 0.1 1.4 2.1 0.5 0.3 0.0 31 H py 0.6 3.0 2.9 10.4 0.3 1.0 32 H pz 0.6 2.7 0.0 0.9 0.9 1.2 32 H px 0.1 0.5 1.7 1.5 0.3 0.0 32 H py 0.3 3.2 3.6 5.2 0.0 0.5 33 H pz 0.1 0.1 0.0 0.0 0.1 0.0 33 H px 0.0 0.0 0.0 0.0 0.4 0.1 33 H py 0.5 0.6 0.1 0.1 1.1 0.3 34 F s 0.0 0.3 0.2 0.1 0.0 0.1 34 F pz 0.0 2.8 5.9 4.2 0.5 0.4 34 F px 0.1 0.1 0.1 0.4 0.0 0.2 34 F py 2.2 2.5 0.5 2.1 0.1 0.0 34 F dz2 0.0 0.1 0.4 0.2 0.0 0.0 34 F dxz 0.0 0.3 1.2 0.1 0.0 0.0 34 F dx2y2 0.1 0.1 0.1 0.3 0.1 0.0 35 F s 0.0 0.4 0.8 0.0 0.0 0.1 35 F pz 0.0 2.3 2.9 0.0 0.0 1.1 35 F px 0.1 0.3 2.1 0.6 0.2 1.5 35 F py 22.7 0.3 0.1 0.0 2.7 0.3 35 F dz2 0.0 0.5 1.0 0.0 0.0 0.1 35 F dxz 0.1 0.1 0.5 0.4 0.1 0.1 35 F dyz 0.3 0.0 0.0 0.0 0.1 0.0 35 F dxy 0.0 0.1 0.1 0.1 0.0 0.0 36 C s 0.0 0.0 0.1 0.1 0.1 0.7 36 C pz 0.0 0.5 0.1 0.4 0.1 0.1 36 C px 0.0 0.1 0.0 0.1 0.0 0.6 36 C py 0.1 0.0 0.1 0.2 0.2 0.1 36 C dz2 0.0 0.6 0.4 0.0 0.4 0.4 36 C dxz 0.0 0.7 0.2 0.2 0.1 0.1 36 C dyz 0.4 0.3 0.1 0.2 0.2 0.2 36 C dx2y2 0.0 0.0 0.1 0.1 0.1 0.0 36 C dxy 0.0 0.1 0.1 0.0 0.2 0.0 37 S s 0.0 0.0 0.0 0.0 0.2 0.3 37 S pz 0.0 0.2 0.0 0.0 0.0 0.0 37 S px 0.0 0.0 0.1 0.0 0.0 0.0 37 S py 0.0 0.1 0.0 0.0 0.2 0.3 37 S dxz 0.0 0.3 0.0 0.1 0.4 0.0 37 S dyz 0.0 0.1 0.1 0.0 0.1 0.2 37 S dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 37 S dxy 0.0 0.0 0.0 0.1 0.0 0.2 38 H s 0.0 0.0 0.1 0.1 0.0 0.3 38 H pz 0.1 1.8 0.0 0.6 2.6 1.6 38 H px 0.0 0.0 0.0 0.2 0.1 0.2 38 H py 0.0 0.1 0.2 0.1 0.0 0.0 282 283 284 285 286 287 1.85929 1.88129 1.88933 1.89740 1.91840 1.95441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.1 0.0 0.4 0 C pz 0.1 0.1 0.1 0.1 0.1 0.0 0 C px 0.0 0.0 0.1 0.1 0.0 0.7 0 C py 0.4 0.0 0.0 0.4 0.1 1.3 0 C dz2 0.2 0.1 0.0 0.3 0.1 0.9 0 C dxz 0.0 0.9 0.9 0.5 0.0 0.1 0 C dyz 2.9 11.0 2.7 10.1 2.6 2.1 0 C dx2y2 0.1 0.1 0.3 0.8 0.1 2.7 0 C dxy 0.1 0.0 0.3 1.0 0.4 2.5 1 C s 0.3 0.1 0.0 0.0 0.4 0.2 1 C pz 0.2 0.4 0.0 0.0 0.1 0.0 1 C px 0.1 0.0 0.0 0.0 0.1 0.2 1 C dz2 0.4 0.0 0.0 0.2 0.6 0.6 1 C dxz 0.2 0.3 0.8 0.3 0.0 0.1 1 C dyz 0.0 1.6 2.1 2.0 0.0 0.2 1 C dxy 0.1 0.2 0.5 1.5 0.5 4.7 2 C s 0.1 0.0 0.4 0.3 0.7 0.1 2 C pz 0.2 1.0 0.4 0.4 0.1 0.0 2 C px 1.2 0.0 0.0 0.0 1.1 0.1 2 C py 1.0 0.1 0.0 0.0 1.4 0.7 2 C dz2 0.1 0.0 0.6 0.0 0.3 0.2 2 C dxz 0.4 0.0 2.2 0.7 0.4 0.1 2 C dyz 0.0 0.5 0.4 0.4 0.4 0.0 2 C dx2y2 0.0 0.1 0.3 0.6 0.1 0.6 2 C dxy 0.0 0.0 0.5 0.2 0.1 0.0 3 C s 0.2 0.0 0.1 0.0 1.2 0.2 3 C pz 0.0 0.5 1.5 0.1 0.3 0.0 3 C px 1.0 0.8 1.7 0.6 0.3 0.1 3 C py 4.5 1.1 1.6 0.0 0.4 0.4 3 C dz2 0.0 0.0 0.1 0.0 0.0 0.6 3 C dxz 0.1 0.0 2.0 0.8 0.1 1.6 3 C dyz 0.3 2.7 0.4 0.2 0.6 1.6 3 C dx2y2 1.6 0.0 0.3 0.0 1.1 2.2 3 C dxy 0.0 0.4 0.5 0.0 0.0 0.1 4 S s 0.3 0.0 0.0 0.0 0.0 0.1 4 S pz 0.1 0.2 0.1 0.1 0.1 0.2 4 S px 0.3 0.0 0.0 0.0 0.0 0.2 4 S py 0.1 0.0 0.1 0.0 0.1 0.0 4 S dz2 0.1 0.0 0.1 0.0 0.1 0.0 4 S dxz 0.4 0.0 0.7 0.2 0.1 0.1 4 S dyz 0.2 0.1 0.1 0.7 0.0 0.0 4 S dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 5 H s 0.0 0.0 0.0 0.2 0.0 0.6 5 H pz 2.7 5.2 0.0 0.6 0.7 0.0 5 H px 0.0 0.1 0.0 0.1 0.2 2.3 5 H py 0.2 0.0 0.4 0.9 0.2 0.7 6 C s 0.2 0.1 0.2 0.1 0.3 0.1 6 C pz 0.2 0.0 0.1 0.1 0.2 0.0 6 C px 0.1 0.1 0.7 0.0 0.0 0.1 6 C py 0.3 0.3 0.8 0.1 0.3 0.5 6 C dz2 0.5 0.2 0.0 0.3 0.4 0.1 6 C dxz 0.2 0.6 0.0 0.3 0.0 0.0 6 C dyz 0.2 0.1 0.9 0.2 2.1 2.1 6 C dx2y2 0.0 0.0 0.2 0.1 0.0 0.2 6 C dxy 0.0 0.1 0.0 0.0 0.7 0.1 7 C s 0.0 0.1 0.1 0.1 0.0 0.5 7 C pz 0.0 0.1 0.0 0.2 0.1 0.1 7 C px 0.7 0.1 0.0 0.0 0.0 0.2 7 C py 0.2 0.0 0.3 0.2 0.1 0.0 7 C dz2 0.5 0.2 0.3 0.4 0.0 0.8 7 C dxz 1.3 4.8 1.2 7.7 2.1 7.4 7 C dyz 0.7 0.4 6.1 1.4 1.4 0.3 7 C dx2y2 0.0 0.0 0.0 0.0 0.0 1.0 7 C dxy 0.4 0.3 0.9 0.1 0.2 0.4 8 C s 0.2 0.1 0.6 0.0 0.0 0.0 8 C pz 0.6 0.2 0.3 0.2 0.1 0.5 8 C px 0.3 1.1 2.8 0.1 0.3 0.0 8 C py 0.5 0.1 0.2 0.1 0.3 2.2 8 C dz2 0.2 0.5 0.0 0.0 0.4 0.9 8 C dxz 0.4 0.0 0.0 0.6 2.0 0.2 8 C dyz 0.5 0.0 0.3 0.4 1.6 0.2 8 C dx2y2 0.3 0.0 2.4 0.9 0.0 0.4 8 C dxy 0.8 0.8 0.1 0.0 0.0 0.0 9 C s 0.1 0.1 0.2 0.0 0.4 0.2 9 C pz 0.1 0.3 0.0 0.5 0.2 0.3 9 C px 0.7 1.0 0.3 0.3 0.5 0.0 9 C py 0.0 0.6 0.2 0.2 0.4 0.0 9 C dz2 0.0 0.4 0.2 0.0 0.9 0.2 9 C dxz 0.0 0.0 0.1 0.0 2.1 0.2 9 C dyz 1.2 1.1 0.0 0.2 0.6 0.5 9 C dx2y2 0.1 0.0 0.6 0.0 0.0 0.4 9 C dxy 0.0 0.0 0.0 0.2 0.0 0.0 10 C s 0.5 0.2 0.1 0.0 1.1 0.1 10 C pz 0.0 0.9 0.0 0.3 0.4 0.0 10 C px 0.9 1.0 0.2 3.2 0.9 0.2 10 C py 0.0 0.1 0.3 0.2 0.9 0.5 10 C dz2 0.0 0.0 0.0 0.0 0.1 0.2 10 C dxz 0.0 0.4 2.6 0.1 0.9 0.1 10 C dyz 1.9 0.2 0.1 2.1 0.7 0.5 10 C dx2y2 0.0 0.0 0.2 0.0 0.5 0.1 10 C dxy 0.0 0.0 0.0 0.1 0.1 0.5 11 C s 0.5 0.1 0.0 0.0 0.1 0.0 11 C pz 0.4 0.0 0.1 0.3 0.4 0.3 11 C px 0.4 0.3 0.0 0.2 0.3 0.1 11 C py 0.4 0.1 0.0 0.0 0.3 0.0 11 C dz2 0.1 0.0 0.1 0.1 0.3 0.0 11 C dxz 0.0 0.8 0.2 0.3 1.9 0.7 11 C dyz 0.2 0.0 0.8 0.1 0.5 0.0 11 C dx2y2 0.5 0.2 0.1 0.8 0.6 0.0 11 C dxy 0.0 0.3 2.6 0.0 1.5 0.1 12 C s 0.2 0.0 0.1 0.1 0.0 0.0 12 C pz 0.0 0.0 0.2 0.1 0.0 0.0 12 C px 0.5 0.0 0.0 0.1 0.0 0.0 12 C py 0.1 0.0 0.1 0.1 0.7 0.0 12 C dz2 0.0 0.0 0.0 0.1 0.0 0.2 12 C dxz 2.2 0.1 0.3 0.9 0.1 0.1 12 C dyz 0.0 1.3 1.1 0.5 5.8 0.0 12 C dx2y2 0.0 0.0 0.0 0.1 0.1 0.7 12 C dxy 0.1 0.2 0.0 0.3 0.0 0.1 13 C s 0.5 0.1 0.0 0.5 0.3 0.1 13 C pz 0.3 0.0 0.4 0.1 0.4 0.0 13 C px 0.0 0.2 0.2 0.4 0.1 0.1 13 C py 0.5 0.0 0.0 0.2 0.4 0.0 13 C dz2 0.2 0.0 0.1 0.0 0.6 0.0 13 C dxz 0.1 2.4 0.4 1.9 0.2 0.0 13 C dyz 0.1 0.1 0.0 0.0 0.2 0.0 13 C dx2y2 0.1 0.0 0.4 0.1 2.1 0.0 13 C dxy 0.0 0.3 0.2 0.2 3.9 0.0 14 F s 0.0 0.0 0.1 0.0 0.6 0.0 14 F pz 0.1 0.0 0.0 0.2 1.2 0.1 14 F px 0.5 1.0 0.1 0.6 1.7 0.2 14 F py 0.8 0.0 0.1 0.5 0.0 0.0 14 F dxz 0.1 0.1 0.0 0.1 0.5 0.0 15 F s 0.0 0.0 0.0 0.2 0.0 0.1 15 F pz 2.8 0.1 0.5 0.5 0.4 0.5 15 F px 0.2 0.3 0.0 0.1 0.3 0.1 15 F py 0.0 0.4 0.0 0.2 0.5 0.1 15 F dyz 0.1 0.0 0.2 0.0 0.2 0.1 15 F dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 15 F dxy 0.1 0.1 0.1 0.1 0.0 0.0 16 F s 0.2 0.0 0.0 0.0 0.1 0.1 16 F pz 3.9 0.0 0.6 1.6 0.4 0.1 16 F px 0.0 0.1 0.6 0.1 0.2 0.0 16 F py 0.2 0.0 0.1 0.0 0.5 0.1 16 F dz2 0.3 0.0 0.1 0.1 0.2 0.0 16 F dxz 0.0 0.1 0.0 0.1 0.1 0.0 16 F dyz 0.0 0.0 0.1 0.0 0.2 0.0 16 F dxy 0.0 0.1 0.0 0.1 0.2 0.0 17 F s 0.3 0.0 0.3 0.1 1.1 0.1 17 F pz 0.8 0.0 0.8 0.1 1.2 0.1 17 F px 0.5 0.8 0.5 0.8 1.1 0.0 17 F py 0.7 0.7 0.0 0.0 0.3 0.0 17 F dxz 0.0 0.0 0.1 0.0 0.2 0.0 17 F dyz 0.1 0.0 0.0 0.0 0.1 0.0 17 F dxy 0.0 0.1 0.0 0.0 0.1 0.0 18 C s 0.2 0.0 0.1 0.0 0.0 0.0 18 C pz 0.1 0.0 0.2 0.3 0.2 0.0 18 C px 0.0 0.0 0.0 0.0 0.0 0.2 18 C py 0.1 0.0 0.0 0.0 0.1 0.3 18 C dz2 0.0 0.0 0.0 0.1 0.1 0.5 18 C dxz 0.1 0.0 0.6 0.4 0.3 0.0 18 C dyz 0.1 0.1 0.6 0.6 0.2 0.1 18 C dx2y2 0.0 0.0 0.2 0.0 0.1 0.1 18 C dxy 0.3 0.1 0.0 0.0 0.1 1.2 19 H pz 0.8 0.3 2.6 2.9 1.4 0.2 19 H px 0.1 0.0 0.2 0.0 0.1 0.2 19 H py 0.4 0.3 0.3 0.1 0.3 0.5 20 H pz 0.2 0.0 1.5 1.3 0.9 0.2 20 H px 0.1 0.0 0.6 0.7 0.5 0.1 20 H py 0.8 0.2 3.1 2.7 1.0 0.0 21 C s 0.2 0.0 0.0 0.2 0.0 0.2 21 C pz 0.1 0.4 0.1 0.2 0.1 0.0 21 C px 0.0 0.0 0.0 0.0 0.0 0.5 21 C py 0.0 0.0 0.1 0.2 0.0 0.9 21 C dz2 0.0 0.1 0.0 0.0 0.0 1.4 21 C dxz 0.0 0.1 0.0 0.3 0.1 0.0 21 C dyz 0.1 1.3 0.1 0.9 0.5 0.1 21 C dx2y2 0.0 0.0 0.1 0.1 0.0 0.5 21 C dxy 0.0 0.1 0.1 0.3 0.0 3.0 22 H pz 0.9 4.2 0.5 2.0 0.7 0.2 22 H px 0.1 0.0 0.0 0.0 0.1 0.5 22 H py 0.1 0.1 0.0 0.2 0.1 2.3 23 H pz 0.4 2.0 0.2 0.9 0.3 0.1 23 H px 0.1 1.6 0.3 1.8 0.6 0.2 23 H py 1.0 4.2 0.8 3.0 1.6 0.0 24 H pz 0.1 1.2 0.2 0.8 0.2 0.0 24 H px 0.3 2.1 0.3 1.1 0.3 1.7 24 H py 0.7 5.4 0.2 1.8 0.2 0.9 25 C s 0.1 0.0 0.1 0.4 0.0 0.0 25 C pz 0.0 0.0 0.0 0.1 0.0 0.4 25 C px 0.0 0.1 0.1 0.2 0.1 0.0 25 C py 0.0 0.0 0.0 0.0 0.0 0.2 25 C dz2 0.0 0.3 0.1 0.0 0.1 0.9 25 C dxz 0.1 0.1 0.3 0.1 0.0 0.0 25 C dyz 0.2 0.2 0.1 0.1 0.1 0.1 25 C dx2y2 0.0 0.1 0.2 0.0 0.1 0.2 25 C dxy 0.1 0.1 0.2 0.0 0.0 0.5 26 H s 0.0 0.1 0.0 0.0 0.0 0.2 26 H pz 1.8 0.1 0.4 0.5 0.1 3.0 26 H px 0.3 0.0 0.0 0.0 0.0 0.3 26 H py 0.7 0.4 0.0 0.2 0.1 0.0 27 H pz 0.5 0.6 0.3 0.2 2.4 0.0 27 H px 2.1 1.6 1.7 1.4 0.5 0.1 27 H py 0.1 0.6 0.2 0.1 1.1 0.0 28 H pz 1.7 0.1 0.6 0.0 0.9 0.6 28 H px 0.0 0.1 0.2 0.0 0.3 0.3 28 H py 1.4 0.2 0.7 0.3 0.3 1.1 29 C s 0.1 0.0 0.1 0.2 0.0 0.1 29 C pz 0.1 0.1 0.1 0.0 0.0 0.0 29 C px 0.0 0.0 0.3 0.0 0.0 0.0 29 C py 0.2 0.0 0.2 0.0 0.3 0.1 29 C dz2 0.1 0.1 0.0 0.0 0.0 0.0 29 C dxz 0.0 0.2 0.6 0.0 0.1 0.2 29 C dyz 0.4 0.1 0.2 0.2 0.0 1.8 29 C dx2y2 0.6 0.1 0.7 0.1 0.3 0.0 29 C dxy 0.0 0.1 0.3 0.1 0.2 0.0 30 H pz 4.1 1.8 0.0 0.2 0.0 0.2 30 H px 2.8 2.0 5.0 0.1 0.0 0.0 30 H py 0.8 0.8 0.1 0.0 0.4 0.3 31 H s 0.0 0.0 0.0 0.0 0.0 0.1 31 H pz 2.0 0.7 1.1 0.7 1.2 0.6 31 H py 1.1 0.8 0.0 0.1 0.6 0.3 32 H s 0.0 0.0 0.2 0.0 0.0 0.0 32 H pz 0.1 3.3 0.1 1.2 0.0 0.2 32 H px 1.3 0.6 0.1 0.1 0.0 0.3 32 H py 2.6 0.3 1.6 0.0 0.3 0.1 33 H pz 0.5 0.1 0.4 0.6 0.4 0.0 33 H px 0.5 0.1 1.2 0.5 0.2 0.2 33 H py 1.9 0.3 3.0 3.6 2.2 1.6 34 F pz 1.7 0.1 0.6 0.1 0.0 0.0 34 F px 0.4 0.0 0.2 0.0 0.0 0.1 34 F py 0.2 0.0 0.3 0.0 1.3 0.0 34 F dz2 0.1 0.0 0.0 0.0 0.0 0.0 34 F dyz 0.0 0.1 0.0 0.1 0.0 0.0 34 F dx2y2 0.2 0.0 0.0 0.1 0.0 0.0 35 F pz 0.1 0.1 0.2 0.1 0.1 0.0 35 F px 1.9 0.0 0.0 0.2 0.0 0.0 35 F py 0.3 0.1 0.0 0.0 0.4 0.2 35 F dxz 0.5 0.0 0.0 0.1 0.0 0.0 35 F dyz 0.0 0.1 0.1 0.0 1.1 0.0 36 C s 0.0 0.0 0.0 0.0 0.1 0.1 36 C pz 0.1 0.0 0.4 0.3 0.1 0.6 36 C px 0.1 0.0 0.2 0.1 0.0 0.0 36 C py 0.0 0.0 0.1 0.1 0.0 0.2 36 C dz2 0.1 0.6 0.0 0.0 0.1 0.1 36 C dxz 0.0 0.3 0.2 0.1 0.0 0.8 36 C dyz 0.0 1.7 0.9 0.0 0.0 3.0 36 C dx2y2 0.2 0.0 1.6 0.2 0.4 0.7 36 C dxy 0.5 0.0 0.0 0.0 0.0 1.3 37 S s 0.4 0.2 0.1 0.0 0.1 0.0 37 S pz 0.0 0.1 0.0 0.3 0.2 0.0 37 S px 0.0 0.2 0.0 0.1 0.0 0.0 37 S py 0.0 0.0 0.2 0.0 0.0 0.1 37 S dxz 0.1 0.4 0.1 0.5 0.1 0.3 37 S dyz 0.0 0.0 0.0 0.1 0.3 0.1 37 S dx2y2 0.0 0.0 0.0 0.1 0.0 0.2 38 H s 0.0 0.0 0.3 0.0 0.0 0.1 38 H pz 1.3 0.1 1.3 2.9 0.7 2.9 38 H px 0.2 0.1 0.6 0.0 0.3 1.0 38 H py 0.3 0.1 0.0 0.4 0.0 0.5 288 289 290 291 292 293 1.96086 1.98465 1.98980 1.99889 2.00061 2.00263 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.3 0.4 0.0 0.5 0.4 0.9 0 C px 0.3 0.5 0.4 0.6 0.1 0.9 0 C py 0.9 0.0 0.0 0.5 0.4 0.4 0 C dz2 1.3 0.2 0.0 2.2 0.2 0.1 0 C dxz 1.6 0.1 0.4 1.0 1.7 0.0 0 C dyz 2.4 0.0 0.1 0.9 0.2 0.2 0 C dx2y2 1.5 0.5 1.0 0.9 0.4 0.4 0 C dxy 1.4 0.1 0.0 0.2 1.1 2.7 1 C s 0.0 0.1 0.0 0.2 0.2 0.1 1 C pz 0.4 0.0 0.1 0.1 0.3 0.0 1 C px 0.1 0.7 0.4 0.1 0.4 0.4 1 C py 0.0 1.5 0.5 0.2 0.1 0.9 1 C dz2 0.1 0.3 0.1 1.8 1.0 0.0 1 C dxz 0.4 0.0 0.0 0.1 0.1 0.0 1 C dyz 2.0 0.1 0.5 0.3 0.5 0.1 1 C dx2y2 0.0 2.0 0.9 0.0 0.7 2.3 1 C dxy 3.7 0.0 0.2 0.3 0.0 0.0 2 C s 0.1 0.2 0.1 0.8 0.7 0.5 2 C pz 1.2 0.0 0.5 0.3 0.7 0.1 2 C px 0.0 0.3 0.1 0.6 0.2 1.0 2 C py 0.2 0.2 0.1 0.3 0.5 0.2 2 C dz2 0.1 1.8 0.1 0.0 0.8 1.0 2 C dxz 0.1 0.7 0.6 0.1 0.0 0.6 2 C dyz 0.0 0.0 0.0 0.0 0.1 0.2 2 C dx2y2 1.1 1.5 0.4 0.1 0.1 0.6 2 C dxy 0.0 0.3 0.7 0.1 0.3 1.2 3 C s 0.3 0.1 0.1 0.1 0.0 0.4 3 C pz 0.1 0.9 0.2 0.0 0.7 0.1 3 C px 0.4 0.0 0.0 0.2 0.6 0.1 3 C py 0.8 0.1 0.2 1.4 0.0 0.0 3 C dz2 0.6 0.0 0.0 0.0 2.1 0.1 3 C dxz 3.8 0.5 1.1 0.4 1.5 0.0 3 C dyz 0.7 2.8 0.5 0.3 0.1 0.9 3 C dx2y2 0.4 0.1 0.2 0.0 0.2 0.0 3 C dxy 0.3 0.0 0.0 0.0 0.2 0.7 4 S s 0.1 0.3 0.1 0.2 0.1 0.7 4 S px 0.1 0.1 0.0 0.1 0.1 0.5 4 S py 0.0 0.1 0.1 0.0 0.2 0.2 4 S dz2 0.0 0.1 0.1 0.0 0.0 0.4 4 S dyz 0.1 0.0 0.1 0.1 0.0 0.0 4 S dxy 0.1 0.1 0.0 0.0 0.0 0.1 5 H s 0.3 0.0 0.1 0.0 0.0 0.0 5 H pz 1.1 0.0 0.2 0.5 1.0 0.0 5 H px 0.8 2.7 1.5 0.5 0.2 0.8 5 H py 0.9 2.1 0.4 0.2 0.8 1.1 6 C s 0.1 0.6 0.3 0.2 0.2 0.2 6 C px 0.1 0.0 0.0 0.0 0.3 0.0 6 C py 0.1 0.0 0.6 0.1 0.1 0.6 6 C dz2 0.2 0.0 0.0 0.5 0.9 0.0 6 C dxz 0.2 0.1 0.0 0.2 0.0 0.1 6 C dyz 1.2 0.1 0.2 0.0 0.0 3.1 6 C dx2y2 0.3 0.1 1.6 0.0 0.0 2.1 6 C dxy 0.1 0.2 0.5 0.0 0.6 0.2 7 C s 0.6 0.6 0.7 0.2 0.3 0.0 7 C px 0.6 0.3 1.1 0.1 0.3 0.2 7 C py 0.4 1.0 1.0 0.1 0.7 0.2 7 C dz2 1.8 0.8 0.4 0.3 0.0 0.3 7 C dxz 0.8 0.4 3.5 1.7 0.0 2.6 7 C dyz 0.0 0.6 1.0 0.1 0.1 0.0 7 C dx2y2 1.0 0.5 2.3 0.5 1.6 0.4 7 C dxy 1.1 3.5 3.6 0.0 0.7 0.2 8 C s 0.3 0.1 0.1 0.1 0.7 0.0 8 C pz 0.0 1.2 1.0 0.5 0.2 0.8 8 C px 0.5 0.0 1.1 0.0 0.4 0.0 8 C py 0.2 0.2 0.2 0.2 0.2 0.6 8 C dz2 0.1 0.4 0.1 1.1 0.2 0.0 8 C dxz 0.0 0.1 0.4 0.1 0.5 0.3 8 C dyz 1.1 3.6 0.1 0.0 0.4 1.0 8 C dx2y2 0.1 0.0 0.6 0.7 0.3 0.0 8 C dxy 1.1 0.3 0.6 0.0 0.1 0.5 9 C s 0.4 0.1 0.4 0.1 0.2 0.2 9 C pz 0.0 0.0 0.0 0.0 0.1 0.3 9 C px 0.1 1.5 0.1 0.1 0.5 0.3 9 C py 0.0 0.2 1.4 0.2 2.6 0.6 9 C dz2 0.0 0.5 0.2 0.0 1.1 0.6 9 C dxz 0.9 0.0 0.4 1.9 0.0 0.7 9 C dyz 1.5 0.4 2.6 0.3 1.0 0.3 9 C dx2y2 0.3 0.2 2.5 0.1 0.8 0.2 9 C dxy 0.0 0.3 0.7 0.0 0.0 1.0 10 C s 0.1 0.6 0.1 0.5 0.2 0.9 10 C pz 0.6 0.1 0.7 0.2 0.1 0.2 10 C px 0.6 0.6 0.2 2.0 0.2 0.2 10 C py 0.1 0.0 0.3 1.8 0.1 0.6 10 C dz2 0.2 2.0 0.1 0.0 0.0 0.2 10 C dxz 0.0 0.8 0.2 0.0 0.8 0.1 10 C dyz 0.7 0.1 0.7 1.7 0.4 0.2 10 C dx2y2 0.2 0.8 1.7 0.1 0.5 0.5 10 C dxy 0.6 1.6 0.5 0.0 0.0 0.5 11 C s 0.1 0.0 0.1 0.1 0.4 0.0 11 C pz 0.3 0.1 0.1 0.4 0.0 0.4 11 C px 0.3 0.8 0.6 0.2 0.4 0.4 11 C py 0.1 0.0 0.1 0.1 0.4 0.1 11 C dz2 0.0 0.0 0.3 0.1 0.0 0.0 11 C dxz 0.6 0.0 0.1 0.9 0.4 0.4 11 C dyz 0.2 0.5 0.2 0.2 3.2 0.5 11 C dx2y2 0.0 0.4 1.6 0.0 0.0 2.4 11 C dxy 0.1 0.2 1.0 1.8 4.1 0.6 12 C s 0.1 0.3 0.1 0.0 0.2 0.0 12 C pz 0.3 0.2 0.0 0.6 0.2 0.2 12 C px 0.1 0.5 0.3 0.0 0.5 0.0 12 C py 0.1 0.0 0.0 0.3 0.1 0.7 12 C dz2 0.1 0.0 0.4 0.1 0.2 0.2 12 C dxz 0.5 1.9 0.1 0.4 0.4 0.3 12 C dyz 0.0 0.3 0.7 0.1 1.2 0.2 12 C dx2y2 0.4 0.1 0.3 1.4 0.0 0.7 12 C dxy 0.0 0.0 0.3 0.1 0.4 0.2 13 C s 0.0 0.1 0.1 0.1 0.0 0.1 13 C pz 0.3 0.3 0.3 0.4 0.1 0.0 13 C px 0.2 1.4 1.1 0.0 0.7 0.5 13 C py 0.1 0.2 0.1 0.6 0.0 0.1 13 C dz2 0.0 0.3 0.0 0.2 0.3 0.1 13 C dxz 0.3 0.0 0.7 0.6 2.0 2.0 13 C dyz 0.1 0.0 0.2 1.2 0.3 0.0 13 C dx2y2 1.2 1.2 0.0 1.1 0.2 0.4 13 C dxy 0.2 0.9 1.1 1.9 1.0 1.2 14 F s 0.1 0.0 0.0 0.2 0.4 0.1 14 F pz 0.6 0.0 0.1 0.3 0.5 0.1 14 F px 0.1 0.8 0.3 0.1 0.0 0.5 14 F py 0.0 0.1 0.1 0.0 0.0 0.1 14 F dyz 0.0 0.0 0.0 0.1 0.1 0.0 15 F s 0.1 0.1 0.0 0.1 0.1 0.7 15 F pz 0.1 0.1 0.4 0.2 0.0 0.5 15 F px 0.4 0.3 0.3 0.1 0.6 0.4 15 F py 0.1 0.0 0.3 0.2 0.8 0.1 16 F s 0.2 0.8 0.3 0.4 0.0 0.0 16 F pz 0.3 0.4 0.6 0.7 0.0 0.1 16 F px 0.0 2.3 1.3 0.1 0.1 1.5 16 F py 0.0 0.4 0.2 0.4 0.1 0.0 16 F dxz 0.0 0.0 0.0 0.1 0.1 0.1 17 F s 0.0 0.0 0.1 0.4 0.0 0.0 17 F pz 0.0 0.3 0.1 0.0 0.0 0.0 17 F px 0.1 0.7 1.1 0.0 0.8 0.7 17 F py 0.2 0.0 0.6 0.5 0.0 0.0 17 F dxz 0.0 0.0 0.0 0.0 0.4 0.1 17 F dyz 0.0 0.0 0.1 0.0 0.2 0.0 17 F dxy 0.0 0.0 0.0 0.0 0.1 0.0 18 C s 0.2 0.0 0.1 0.0 0.0 0.0 18 C px 0.2 0.2 1.0 0.3 1.0 0.3 18 C py 0.6 1.3 0.6 0.0 0.4 0.4 18 C dz2 0.9 1.7 0.4 0.0 0.4 1.0 18 C dyz 0.0 0.0 0.7 0.1 0.1 0.2 18 C dx2y2 0.1 1.3 0.2 0.1 1.5 0.6 18 C dxy 1.9 2.2 4.4 0.7 0.9 0.1 19 H s 0.0 0.0 0.2 0.0 0.1 0.1 19 H pz 0.0 0.1 0.2 0.0 0.5 0.0 19 H px 0.3 0.8 1.0 0.1 0.0 0.0 19 H py 1.2 2.7 0.2 0.0 2.3 1.5 20 H pz 0.1 0.1 0.0 0.0 0.7 0.0 20 H px 0.0 0.0 1.3 0.6 2.5 1.1 20 H py 0.5 1.1 2.5 0.0 0.2 0.0 21 C s 0.1 0.0 0.0 0.0 0.1 0.0 21 C px 0.6 0.1 0.5 2.6 0.2 1.1 21 C py 0.5 0.0 0.0 0.0 0.4 1.5 21 C dz2 1.2 0.0 0.3 3.8 0.0 0.3 21 C dxz 0.1 0.0 0.0 0.2 0.0 0.0 21 C dyz 0.0 0.1 0.0 0.5 0.0 0.0 21 C dx2y2 0.3 1.1 0.6 0.0 2.1 5.2 21 C dxy 1.8 0.2 0.5 0.7 0.0 0.2 22 H s 0.0 0.0 0.0 0.2 0.1 0.4 22 H pz 0.0 0.2 0.0 0.5 0.1 0.0 22 H px 1.1 0.1 0.4 5.5 0.2 1.4 22 H py 2.1 0.0 0.5 1.4 0.0 0.1 23 H s 0.1 0.0 0.0 0.3 0.0 0.0 23 H pz 0.0 0.0 0.1 0.2 0.3 0.3 23 H px 0.4 0.0 0.4 6.3 0.0 1.3 23 H py 0.0 0.2 0.2 0.0 1.3 4.2 24 H s 0.1 0.0 0.0 0.3 0.0 0.0 24 H pz 0.0 0.4 0.1 0.0 0.0 0.3 24 H px 1.8 0.1 0.6 2.6 0.0 0.8 24 H py 0.1 0.0 0.1 0.5 1.7 5.1 25 C s 0.0 0.1 0.1 0.0 0.2 0.0 25 C pz 0.0 0.5 0.2 0.6 0.1 0.1 25 C px 0.0 0.0 0.0 0.0 0.2 0.0 25 C py 0.0 0.4 0.4 0.3 0.2 0.5 25 C dz2 0.0 2.3 0.0 1.3 0.3 0.2 25 C dxz 0.1 0.0 0.1 0.0 0.2 0.2 25 C dyz 0.0 0.2 0.1 0.3 0.0 0.2 25 C dx2y2 0.0 0.2 0.8 0.4 0.6 0.6 25 C dxy 0.1 0.2 0.4 0.1 0.0 0.1 26 H s 0.0 0.0 0.2 0.0 0.0 0.0 26 H pz 0.6 2.1 0.0 1.5 0.1 0.0 26 H px 0.0 0.0 0.2 0.1 0.4 0.1 26 H py 0.1 0.0 0.4 0.6 0.3 0.5 27 H s 0.0 0.1 0.2 0.0 0.1 0.1 27 H pz 1.4 0.1 0.0 1.5 0.4 0.0 27 H px 0.1 0.0 0.0 0.2 0.2 0.0 27 H py 0.2 0.5 1.3 0.4 0.1 0.4 28 H pz 0.1 1.2 0.0 0.4 0.3 0.3 28 H px 0.0 0.4 0.3 0.0 0.1 0.0 28 H py 0.0 0.8 1.9 1.0 0.0 0.6 29 C s 0.2 0.1 0.1 0.0 0.0 0.0 29 C pz 0.2 0.1 0.0 0.3 0.4 0.1 29 C px 0.0 0.0 0.0 0.1 0.7 0.0 29 C py 0.1 0.1 0.1 0.5 0.0 0.1 29 C dz2 0.6 0.7 0.1 0.2 0.9 0.0 29 C dxz 0.0 0.0 0.1 0.0 1.1 0.0 29 C dyz 0.0 0.1 0.0 0.6 0.5 0.0 29 C dx2y2 0.1 0.0 0.0 1.5 0.0 0.0 29 C dxy 0.1 0.0 0.0 0.3 0.3 0.0 30 H s 0.0 0.0 0.0 0.2 0.0 0.0 30 H pz 5.3 0.1 0.2 1.2 0.9 1.1 30 H px 0.0 0.0 0.1 0.1 0.9 0.2 30 H py 1.5 0.3 0.1 0.0 0.0 0.2 31 H pz 1.8 1.6 0.1 0.0 0.8 0.0 31 H px 0.8 0.5 0.0 0.0 0.4 0.0 31 H py 0.0 0.1 0.1 0.5 0.1 0.3 32 H s 0.0 0.0 0.1 0.0 0.1 0.0 32 H pz 1.5 0.2 0.0 0.6 0.0 0.1 32 H px 0.1 0.7 0.0 0.6 0.7 0.0 32 H py 0.7 0.2 0.8 0.3 0.1 0.0 33 H s 0.1 0.2 0.0 0.0 0.1 0.1 33 H pz 0.1 0.1 0.2 0.1 0.0 0.0 33 H px 0.0 0.0 1.2 0.5 3.2 0.9 33 H py 1.1 2.4 0.4 0.1 0.0 1.0 34 F s 0.2 0.1 0.0 0.7 0.5 0.1 34 F pz 0.2 0.1 0.0 0.4 0.3 0.2 34 F px 0.0 0.5 0.3 0.4 1.1 0.1 34 F py 0.0 0.0 0.1 0.1 0.0 0.8 34 F dxy 0.0 0.0 0.0 0.0 0.0 0.1 35 F s 0.0 0.5 0.0 0.1 0.3 0.2 35 F pz 0.1 0.0 0.1 0.2 0.8 0.0 35 F px 0.1 0.0 0.1 0.0 0.0 0.1 35 F py 0.1 0.0 0.0 0.1 0.0 0.4 35 F dz2 0.0 0.1 0.1 0.0 0.1 0.0 35 F dyz 0.1 0.1 0.0 0.2 0.2 0.0 36 C s 0.1 0.0 0.0 0.0 0.2 0.2 36 C pz 0.1 0.0 0.3 0.1 0.0 0.0 36 C px 0.2 0.0 0.1 0.0 0.0 0.1 36 C py 0.3 0.2 0.0 0.3 1.3 0.2 36 C dz2 0.8 0.5 0.1 0.0 0.6 0.0 36 C dxz 0.0 0.0 1.0 0.1 0.0 0.2 36 C dyz 0.3 0.1 1.7 0.7 0.0 0.2 36 C dx2y2 1.0 1.0 0.5 0.1 0.7 0.2 36 C dxy 1.8 0.8 2.1 0.3 0.3 0.1 37 S s 0.0 0.0 0.4 0.1 0.0 0.4 37 S px 0.0 0.1 0.4 0.0 0.1 0.1 37 S py 0.0 0.0 0.2 0.1 0.1 0.2 37 S dz2 0.0 0.0 0.2 0.0 0.0 0.2 37 S dxz 0.0 0.0 0.2 0.1 0.0 0.1 37 S dyz 0.1 0.0 0.0 0.0 0.0 0.2 37 S dx2y2 0.0 0.1 0.0 0.0 0.2 0.0 38 H s 0.2 0.2 0.1 0.0 0.0 0.0 38 H pz 0.3 0.2 0.9 0.9 0.0 0.1 38 H px 2.3 0.9 1.2 0.0 0.0 0.0 38 H py 0.9 1.1 0.0 0.8 1.5 0.1 294 295 296 297 298 299 2.01109 2.02121 2.02833 2.03861 2.03868 2.03890 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.1 0.0 0.2 0.1 0.5 0 C px 0.1 0.3 0.2 0.1 0.0 0.1 0 C py 0.0 0.8 0.0 0.0 0.2 0.1 0 C dz2 0.5 0.1 0.1 0.5 0.2 1.1 0 C dxz 0.1 0.1 0.4 0.0 0.1 0.0 0 C dyz 0.2 0.0 0.3 4.3 1.0 0.3 0 C dx2y2 0.4 0.3 0.4 1.1 0.1 0.4 0 C dxy 0.1 1.4 0.1 0.0 0.2 0.1 1 C s 0.0 0.4 0.0 0.2 0.0 0.1 1 C px 0.5 0.3 0.3 0.7 0.1 0.6 1 C py 0.0 0.2 0.1 0.0 0.1 0.0 1 C dz2 0.5 0.8 0.5 0.7 0.1 0.5 1 C dxz 0.0 0.0 0.1 0.2 0.0 0.0 1 C dyz 0.0 0.0 0.3 0.0 0.1 0.0 1 C dx2y2 0.2 0.6 0.0 0.5 0.0 0.6 1 C dxy 0.1 0.3 0.0 0.2 0.0 0.1 2 C s 0.1 0.1 0.3 0.3 0.0 0.1 2 C pz 0.2 0.0 0.2 0.1 0.0 0.0 2 C px 0.0 0.1 0.6 0.5 0.2 0.0 2 C py 0.1 0.0 0.1 0.0 0.1 0.0 2 C dz2 0.3 0.5 0.1 0.4 0.0 0.3 2 C dxz 0.3 0.0 0.0 0.1 0.2 0.1 2 C dyz 0.0 0.0 0.0 0.2 0.3 0.0 2 C dx2y2 0.0 0.8 0.1 0.1 0.2 0.0 2 C dxy 0.0 0.2 0.9 0.9 0.1 0.5 3 C s 0.0 0.1 0.1 0.0 0.4 0.3 3 C pz 0.2 0.0 0.3 1.2 1.6 0.2 3 C px 0.0 0.1 0.7 0.1 0.3 0.1 3 C py 0.3 0.1 0.1 0.3 0.1 0.1 3 C dz2 0.0 0.0 1.0 0.4 0.0 0.8 3 C dxz 0.2 0.0 0.7 0.1 0.6 0.0 3 C dyz 2.6 0.0 0.4 2.0 0.6 0.0 3 C dx2y2 0.0 0.2 0.4 1.1 0.1 0.0 3 C dxy 0.0 0.4 0.5 0.8 0.1 0.0 4 S s 0.0 0.1 0.0 0.0 0.1 0.0 4 S py 0.0 0.5 0.0 0.0 0.0 0.0 4 S dxy 0.0 0.2 0.0 0.0 0.0 0.0 5 H s 0.0 0.1 0.0 0.0 0.0 0.0 5 H pz 0.0 0.1 0.1 0.1 0.1 0.0 5 H px 0.8 2.6 0.3 0.8 0.2 1.0 5 H py 0.5 0.1 0.8 0.3 0.2 0.6 6 C s 0.1 0.1 0.2 0.3 0.3 0.1 6 C pz 0.0 0.0 0.0 0.1 0.0 0.0 6 C px 0.1 0.0 0.0 0.5 0.1 0.0 6 C py 0.0 0.1 0.2 0.0 0.3 0.1 6 C dz2 0.0 0.6 0.0 0.3 0.5 0.2 6 C dxz 0.0 0.0 0.0 0.4 0.0 0.0 6 C dyz 0.6 2.3 0.1 0.4 0.2 0.1 6 C dx2y2 0.1 0.8 0.3 0.6 0.4 0.2 6 C dxy 0.0 0.0 0.2 0.8 0.5 0.0 7 C s 0.0 0.0 0.1 0.0 0.1 0.2 7 C pz 0.0 0.0 0.0 0.0 0.1 0.1 7 C px 0.6 0.0 0.1 0.0 0.0 0.0 7 C py 0.7 0.0 0.2 0.2 0.4 0.2 7 C dz2 1.4 0.0 0.0 0.0 0.2 0.1 7 C dxz 0.0 0.0 0.2 2.0 0.4 5.1 7 C dyz 0.2 0.1 0.3 0.1 0.1 0.7 7 C dx2y2 1.1 0.0 0.0 0.0 0.0 0.3 7 C dxy 0.3 0.1 0.6 0.8 0.3 0.9 8 C s 0.2 0.3 0.2 0.2 0.0 0.2 8 C pz 0.2 0.6 0.4 1.4 2.1 0.8 8 C px 0.1 0.0 0.3 0.5 0.7 0.1 8 C py 0.3 0.0 0.1 0.6 0.1 0.0 8 C dz2 0.6 1.3 2.1 0.3 0.4 0.9 8 C dxz 0.0 0.0 0.4 0.0 0.3 0.0 8 C dyz 0.2 0.4 0.1 0.8 4.4 0.1 8 C dx2y2 0.6 0.2 0.2 1.1 0.7 0.1 8 C dxy 0.1 0.0 0.5 0.2 0.1 0.0 9 C s 0.2 0.2 0.2 0.0 0.5 0.1 9 C pz 0.0 0.1 0.1 0.4 0.0 0.0 9 C px 0.8 0.2 0.5 0.1 0.5 0.3 9 C py 0.7 0.0 0.0 0.5 0.6 0.0 9 C dz2 0.3 0.5 1.1 0.0 0.2 0.0 9 C dxz 0.4 0.2 0.4 0.2 0.3 0.1 9 C dyz 1.3 0.1 0.0 0.1 0.0 0.1 9 C dx2y2 0.0 1.0 0.1 1.3 2.1 0.3 9 C dxy 0.3 0.5 0.0 0.1 0.3 0.3 10 C s 0.0 0.3 0.3 0.2 0.1 0.1 10 C pz 0.2 0.0 0.0 0.1 0.0 0.0 10 C px 0.0 0.4 0.1 0.3 0.0 0.1 10 C py 0.1 0.1 0.4 0.2 0.1 0.0 10 C dz2 0.1 0.8 0.0 1.2 0.7 0.1 10 C dxz 0.0 0.1 0.3 0.0 0.5 0.1 10 C dyz 0.8 0.0 0.2 0.7 0.0 0.0 10 C dx2y2 0.2 0.1 0.5 0.7 0.5 0.0 10 C dxy 0.0 0.4 0.0 0.6 0.6 0.4 11 C s 0.2 0.0 0.0 0.0 0.1 0.0 11 C pz 0.0 0.2 0.0 0.2 0.2 0.0 11 C px 0.2 1.2 0.2 0.1 1.6 0.5 11 C py 0.7 0.4 0.5 0.0 0.0 0.0 11 C dz2 0.0 0.2 0.1 0.0 0.0 0.0 11 C dxz 0.4 0.3 0.5 0.2 0.5 0.2 11 C dyz 3.8 0.0 1.2 0.0 0.1 0.0 11 C dx2y2 1.1 1.2 0.0 0.4 0.6 0.2 11 C dxy 0.4 1.4 0.3 0.3 1.3 0.5 12 C s 0.0 0.1 0.0 0.1 0.3 0.1 12 C pz 0.1 0.0 0.0 0.1 0.2 0.0 12 C px 0.1 0.0 0.1 0.1 0.7 0.1 12 C py 0.9 2.1 1.0 0.2 0.5 0.1 12 C dz2 0.4 0.3 0.0 0.0 0.0 0.0 12 C dxz 0.0 0.1 0.0 0.0 0.6 0.6 12 C dyz 0.1 0.4 1.4 0.2 0.8 0.0 12 C dx2y2 0.4 0.0 0.2 0.2 0.0 0.1 12 C dxy 1.0 2.3 1.3 0.3 0.6 0.2 13 C s 0.1 0.2 0.0 0.0 0.1 0.1 13 C pz 0.1 0.0 0.2 0.0 0.1 0.0 13 C px 0.3 0.7 0.4 0.1 0.1 0.1 13 C py 0.3 0.8 0.2 0.1 0.3 0.1 13 C dz2 0.6 0.2 0.2 0.0 0.0 0.0 13 C dxz 2.1 0.1 0.4 0.2 0.1 0.0 13 C dyz 0.2 0.9 0.3 0.0 0.3 0.2 13 C dx2y2 0.1 1.4 0.0 0.6 0.0 0.1 13 C dxy 0.6 0.5 0.7 0.1 0.0 0.0 14 F s 0.7 0.1 0.1 0.0 0.2 0.0 14 F pz 0.4 0.4 0.0 0.1 0.5 0.0 14 F px 0.2 0.7 0.0 0.0 0.4 0.3 14 F py 0.1 0.4 0.1 0.1 0.0 0.0 14 F dz2 0.1 0.1 0.1 0.0 0.0 0.0 14 F dxz 0.0 0.1 0.0 0.0 0.0 0.0 14 F dyz 0.1 0.1 0.0 0.0 0.0 0.0 15 F s 0.0 0.6 0.1 0.1 0.2 0.0 15 F pz 0.0 0.3 0.0 0.0 0.1 0.0 15 F px 0.0 1.1 0.1 0.1 1.2 0.2 15 F py 0.8 0.0 0.7 0.0 0.0 0.0 16 F s 0.1 0.0 0.0 0.3 0.1 0.0 16 F px 0.1 0.8 0.3 0.1 0.0 0.0 16 F py 0.1 0.8 0.1 0.0 0.3 0.2 17 F s 0.2 0.5 0.1 0.0 0.1 0.0 17 F pz 0.2 0.1 0.3 0.1 0.2 0.1 17 F px 0.3 0.6 0.1 0.0 0.1 0.0 17 F py 0.3 0.2 0.1 0.1 0.1 0.0 17 F dxz 0.3 0.0 0.0 0.0 0.0 0.0 17 F dyz 0.2 0.0 0.0 0.0 0.0 0.0 18 C pz 0.1 0.0 0.0 0.8 1.1 3.2 18 C px 3.6 0.1 2.2 0.2 0.1 0.1 18 C py 1.9 0.0 0.4 0.1 0.0 0.0 18 C dz2 4.5 0.0 1.4 0.0 0.0 0.5 18 C dxz 0.0 0.0 0.0 0.4 0.6 2.2 18 C dyz 0.1 0.1 0.4 2.0 0.7 5.1 18 C dx2y2 0.6 0.1 1.2 0.1 0.5 0.5 18 C dxy 1.8 0.1 0.7 0.3 0.0 0.2 19 H s 0.9 0.0 0.8 0.0 0.0 0.0 19 H pz 0.2 0.0 0.0 0.9 1.4 3.8 19 H px 1.5 0.0 3.3 0.4 0.2 0.5 19 H py 7.1 0.1 3.6 0.1 0.1 0.0 20 H s 0.2 0.0 0.3 0.3 0.3 0.7 20 H pz 0.3 0.0 0.2 1.6 2.6 5.3 20 H px 9.5 0.2 3.6 0.2 0.2 0.1 20 H py 1.0 0.0 1.0 0.6 0.0 0.1 21 C pz 0.0 0.0 0.1 3.1 0.8 0.1 21 C px 0.1 2.7 0.2 0.1 0.0 0.4 21 C py 0.1 2.1 0.0 0.1 0.3 0.0 21 C dz2 0.2 1.8 0.1 0.8 0.0 1.2 21 C dxz 0.0 0.0 0.3 6.9 1.2 0.2 21 C dx2y2 0.1 1.3 0.2 0.2 0.1 0.4 21 C dxy 0.5 2.2 0.2 0.5 0.6 0.1 22 H s 0.1 1.3 0.0 0.1 0.1 0.1 22 H pz 0.0 0.0 0.1 3.6 1.0 0.1 22 H px 0.7 9.2 0.1 0.3 0.1 1.5 22 H py 0.1 0.5 0.1 0.9 0.3 0.0 23 H s 0.0 0.2 0.0 0.5 0.2 0.0 23 H pz 0.1 0.0 0.0 5.5 1.7 0.0 23 H px 0.3 3.4 0.3 0.0 0.0 0.6 23 H py 0.0 5.6 0.2 0.1 0.5 0.0 24 H s 0.0 0.2 0.0 1.3 0.2 0.2 24 H pz 0.0 0.1 0.4 9.3 1.7 0.6 24 H px 0.1 3.5 0.2 0.6 0.0 1.0 24 H py 0.2 5.5 0.1 0.0 0.3 0.0 25 C pz 0.1 0.7 1.1 0.2 1.0 0.3 25 C px 0.0 0.0 1.0 0.1 0.0 1.5 25 C py 0.0 0.0 0.0 0.1 2.1 0.1 25 C dz2 0.2 2.3 2.8 0.8 2.3 1.5 25 C dxz 0.0 0.0 0.2 0.0 0.5 0.1 25 C dyz 0.0 0.2 0.0 0.1 0.0 0.2 25 C dx2y2 0.0 0.0 0.2 0.7 1.7 0.2 25 C dxy 0.0 0.0 0.8 0.0 0.3 1.2 26 H s 0.0 0.0 0.1 0.0 0.0 0.4 26 H pz 0.4 0.7 2.4 0.0 2.0 0.0 26 H px 0.0 0.1 1.4 0.1 0.6 4.1 26 H py 0.1 0.1 0.2 0.6 1.7 0.0 27 H s 0.0 0.0 0.0 0.1 0.6 0.0 27 H pz 0.2 1.2 1.3 0.4 0.2 0.4 27 H px 0.1 0.0 1.9 0.0 0.0 2.1 27 H py 0.0 0.0 0.0 0.0 5.1 0.0 28 H s 0.0 0.0 0.3 0.1 0.1 0.2 28 H pz 0.0 1.8 0.2 0.6 2.8 1.8 28 H px 0.1 0.0 2.9 0.3 0.3 3.0 28 H py 0.1 0.3 0.2 0.1 2.2 0.8 29 C s 0.0 0.0 0.1 0.1 0.1 0.0 29 C pz 0.1 0.0 0.6 0.4 0.1 0.7 29 C px 0.0 0.0 1.0 0.0 0.4 0.2 29 C py 0.4 0.0 0.3 0.2 0.9 0.3 29 C dz2 0.7 0.2 1.4 1.3 0.0 1.2 29 C dxz 0.0 0.0 1.4 0.0 0.0 0.2 29 C dyz 0.1 0.0 0.0 0.1 0.1 0.1 29 C dx2y2 0.7 0.0 0.8 0.1 1.0 0.1 29 C dxy 0.0 0.0 0.7 0.0 0.5 0.1 30 H s 0.1 0.0 0.1 0.0 0.1 0.2 30 H pz 0.3 0.0 0.0 0.6 0.3 0.3 30 H px 0.2 0.0 0.6 0.3 0.7 0.6 30 H py 1.0 0.0 1.1 0.9 1.4 0.8 31 H s 0.0 0.0 0.1 0.0 0.0 0.0 31 H pz 0.2 0.1 1.8 0.2 0.2 0.9 31 H px 0.0 0.0 0.6 0.0 1.4 0.2 31 H py 0.3 0.0 0.2 0.1 1.6 0.4 32 H s 0.0 0.0 0.0 0.0 0.3 0.0 32 H pz 0.8 0.6 0.8 1.2 0.6 2.5 32 H px 0.0 0.0 1.7 0.1 0.9 0.1 32 H py 0.8 0.0 2.0 0.3 0.6 0.3 33 H s 0.4 0.0 0.1 0.3 0.2 1.2 33 H pz 0.0 0.1 0.0 2.0 1.7 9.5 33 H px 9.3 0.2 4.1 0.3 0.0 0.0 33 H py 1.0 0.0 0.2 0.0 0.0 0.1 34 F s 0.1 0.1 0.0 0.2 0.0 0.1 34 F pz 0.3 0.0 0.0 0.1 0.1 0.0 34 F px 0.1 0.0 0.0 0.1 0.5 0.4 34 F py 0.5 1.7 0.8 0.0 0.4 0.1 35 F s 0.0 0.0 0.0 0.0 0.1 0.1 35 F pz 0.5 0.1 0.0 0.2 0.0 0.0 35 F px 0.1 0.0 0.1 0.3 0.5 0.0 35 F py 0.3 0.6 0.3 0.1 0.2 0.0 35 F dyz 0.1 0.0 0.0 0.0 0.0 0.0 36 C s 0.5 0.1 0.2 0.0 0.1 0.2 36 C px 0.6 0.0 0.1 0.0 0.0 0.0 36 C py 0.4 0.0 1.0 0.0 0.4 0.7 36 C dz2 0.1 0.2 0.3 0.0 0.0 0.3 36 C dxz 0.0 0.0 0.1 0.2 0.0 0.8 36 C dx2y2 0.1 0.0 0.3 0.6 0.9 0.4 36 C dxy 0.2 0.0 0.5 0.0 0.1 0.3 37 S s 0.2 0.0 0.0 0.0 0.1 0.1 37 S px 0.2 0.0 0.1 0.0 0.0 0.0 37 S py 0.1 0.1 0.4 0.0 0.0 0.0 37 S dxz 0.0 0.0 0.0 0.0 0.0 0.1 37 S dyz 0.0 0.1 0.0 0.0 0.0 0.0 37 S dx2y2 0.2 0.1 0.0 0.0 0.0 0.0 38 H pz 0.0 0.5 0.1 0.0 0.4 0.4 38 H px 0.0 0.1 0.0 0.3 0.2 0.1 38 H py 0.3 0.3 3.2 0.1 1.0 2.5 300 301 302 303 304 305 2.04494 2.05604 2.06016 2.06480 2.07597 2.08352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.2 0.1 0.2 0.0 0.6 0 C px 0.0 0.0 0.0 0.1 0.0 0.2 0 C py 0.0 0.2 0.0 0.0 0.0 0.1 0 C dz2 0.5 0.9 0.2 0.7 0.0 0.3 0 C dxz 0.1 0.1 1.9 0.2 2.4 0.1 0 C dyz 0.7 2.3 0.1 0.7 0.6 0.7 0 C dx2y2 0.1 0.2 0.0 0.7 0.0 0.5 0 C dxy 0.1 0.1 0.2 0.2 0.0 0.1 1 C s 0.0 0.1 0.0 0.1 0.0 0.3 1 C pz 0.0 0.1 0.4 0.1 0.5 0.0 1 C px 0.4 0.1 0.1 0.9 0.0 0.8 1 C dz2 0.1 0.8 0.0 0.4 0.0 0.1 1 C dxz 0.3 0.7 0.5 0.0 0.5 0.1 1 C dyz 0.1 0.0 0.3 0.0 0.0 0.0 1 C dx2y2 0.4 0.0 0.0 0.3 0.0 0.2 1 C dxy 0.1 0.1 0.1 0.1 0.1 0.1 2 C s 0.3 0.6 0.0 0.1 0.1 1.2 2 C pz 0.1 0.1 0.5 0.0 0.4 0.0 2 C px 0.1 0.0 0.2 0.2 0.1 0.7 2 C py 0.2 0.1 0.1 0.1 0.1 1.2 2 C dz2 0.1 0.0 0.1 0.1 0.1 1.9 2 C dxz 0.0 1.4 0.7 2.1 2.1 1.7 2 C dyz 0.1 0.0 0.7 0.1 1.0 0.0 2 C dx2y2 0.1 0.1 0.2 0.4 0.0 1.0 2 C dxy 0.6 0.0 0.1 0.0 0.5 0.4 3 C s 0.0 0.3 0.5 0.2 0.6 0.7 3 C pz 0.0 0.2 5.1 0.4 0.3 0.1 3 C px 1.7 0.4 0.0 0.3 0.4 0.0 3 C py 0.3 0.3 0.2 0.4 0.2 1.4 3 C dz2 0.4 0.8 7.2 0.1 0.2 0.5 3 C dxz 0.1 1.3 0.7 0.0 0.0 0.1 3 C dyz 0.5 0.0 0.8 0.0 1.4 0.0 3 C dx2y2 0.5 0.0 0.6 0.0 0.5 0.1 3 C dxy 0.1 0.3 1.2 0.5 0.0 2.8 4 S s 0.1 0.0 0.1 0.0 0.0 0.0 4 S pz 0.0 0.2 0.1 0.0 0.0 0.1 4 S py 0.3 0.1 0.1 0.0 0.0 0.1 4 S dz2 0.0 0.1 0.1 0.0 0.0 0.0 4 S dxz 0.0 0.0 0.0 0.0 0.1 0.1 4 S dyz 0.0 0.0 0.0 0.1 0.1 0.0 4 S dxy 0.0 0.1 0.1 0.0 0.0 0.2 5 H s 0.0 0.0 0.0 0.0 0.0 0.1 5 H pz 0.1 1.1 1.8 0.5 2.4 0.2 5 H px 0.9 0.1 0.2 1.1 0.0 1.0 5 H py 0.1 0.3 0.1 0.5 0.3 0.4 6 C s 0.0 0.1 0.5 0.7 0.1 0.3 6 C pz 0.0 0.1 0.1 0.0 0.0 0.0 6 C px 0.0 0.1 0.4 0.3 1.7 0.1 6 C py 0.1 0.0 0.7 0.0 0.3 0.1 6 C dz2 0.3 0.2 0.9 0.1 0.0 0.2 6 C dxz 0.0 0.6 0.0 0.4 0.1 1.4 6 C dyz 0.1 0.9 0.6 1.1 0.5 1.5 6 C dx2y2 0.4 0.1 0.4 0.2 0.0 0.1 6 C dxy 0.1 0.0 1.1 0.8 0.1 0.5 7 C s 0.3 0.1 0.0 0.0 0.1 0.0 7 C pz 0.2 0.0 0.0 0.0 0.0 0.0 7 C px 0.0 0.0 0.1 0.0 0.1 0.0 7 C py 0.6 0.3 0.1 0.1 0.3 0.2 7 C dz2 0.9 0.1 0.5 0.0 0.0 0.0 7 C dxz 2.6 0.1 0.0 0.2 0.9 0.4 7 C dyz 0.2 0.9 0.9 0.0 2.0 0.0 7 C dx2y2 0.1 0.1 0.2 0.0 0.0 0.0 7 C dxy 1.2 0.6 0.4 0.3 0.6 0.3 8 C s 0.7 0.1 0.1 0.2 1.2 0.2 8 C pz 0.1 0.1 0.0 0.1 1.0 0.2 8 C px 0.6 0.3 0.6 0.3 0.0 0.8 8 C py 0.1 0.1 1.8 0.1 0.6 0.1 8 C dz2 0.0 0.0 0.5 0.0 0.2 0.7 8 C dxz 2.0 0.2 0.3 1.4 1.6 0.1 8 C dyz 0.3 0.0 1.5 0.2 0.5 0.3 8 C dx2y2 0.1 0.1 1.1 0.1 2.3 0.7 8 C dxy 0.0 0.4 0.9 0.2 0.0 0.8 9 C s 0.1 0.2 0.2 0.1 0.9 0.5 9 C pz 0.1 0.5 0.1 0.0 0.0 0.6 9 C px 0.1 0.1 0.1 1.4 0.2 0.3 9 C py 0.0 0.0 0.0 0.9 0.0 0.1 9 C dz2 0.0 0.0 0.8 0.0 0.8 1.0 9 C dxz 0.0 0.2 0.1 0.1 2.5 1.6 9 C dyz 0.1 0.5 0.0 3.1 0.3 0.0 9 C dx2y2 0.5 0.0 0.3 0.2 0.3 0.3 9 C dxy 0.2 0.0 0.4 0.7 0.7 0.0 10 C s 0.3 0.1 0.1 0.5 0.0 0.2 10 C pz 0.1 0.2 0.0 0.5 0.4 0.1 10 C px 0.4 1.0 0.6 0.4 0.2 0.1 10 C py 0.1 0.1 0.2 0.3 0.3 0.1 10 C dz2 0.0 0.0 0.5 1.0 0.6 2.1 10 C dxz 0.0 0.2 0.8 0.3 5.9 0.2 10 C dyz 0.0 0.8 0.7 0.0 0.0 1.7 10 C dx2y2 0.2 0.0 0.1 0.4 0.4 0.6 10 C dxy 0.0 0.4 1.1 1.5 0.0 0.8 11 C s 0.1 0.1 0.0 0.3 0.1 0.0 11 C pz 0.1 0.0 0.0 0.1 0.0 0.0 11 C px 0.2 0.2 0.3 0.1 0.1 0.0 11 C py 0.2 0.2 0.0 0.2 0.6 0.0 11 C dz2 0.0 0.0 0.0 0.1 0.0 0.3 11 C dxz 1.4 4.6 0.3 0.4 0.0 5.9 11 C dyz 0.5 0.8 0.0 0.1 0.3 1.5 11 C dx2y2 0.4 0.1 0.1 1.1 1.5 0.2 11 C dxy 0.3 0.7 0.7 2.2 0.3 0.0 12 C s 0.1 0.1 0.0 0.1 0.2 0.2 12 C pz 0.3 0.1 0.0 0.1 0.2 0.1 12 C px 0.1 0.0 0.1 0.2 0.3 0.0 12 C py 0.3 0.3 0.1 0.7 0.4 0.1 12 C dz2 0.1 0.0 0.2 0.9 0.3 1.2 12 C dxz 0.5 0.6 0.3 0.4 0.2 0.0 12 C dyz 0.4 0.9 0.4 3.6 4.0 0.9 12 C dx2y2 0.0 0.3 0.1 0.3 1.5 0.9 12 C dxy 0.8 1.3 0.3 2.2 0.0 0.1 13 C s 0.0 0.1 0.1 0.0 0.2 0.3 13 C pz 0.1 0.1 0.0 0.0 1.2 0.0 13 C px 0.0 0.1 0.1 1.8 0.0 0.0 13 C py 0.1 0.1 0.1 0.2 0.0 0.6 13 C dz2 0.0 0.0 0.0 0.5 0.1 0.1 13 C dxz 0.2 0.1 1.2 5.7 0.0 0.2 13 C dyz 0.1 0.1 0.6 0.7 0.2 0.6 13 C dx2y2 0.1 1.3 0.7 0.6 0.3 1.7 13 C dxy 0.3 0.7 0.0 2.9 0.0 0.0 14 F s 0.1 0.1 0.1 0.2 0.4 0.1 14 F pz 0.1 0.0 0.0 0.5 0.3 0.2 14 F px 0.2 0.1 0.0 0.1 0.0 0.0 14 F py 0.2 0.1 0.0 0.1 0.2 0.0 14 F dz2 0.0 0.2 0.0 0.0 0.2 0.3 14 F dxz 0.0 0.1 0.0 0.0 0.1 0.4 14 F dyz 0.0 0.0 0.0 0.0 0.0 0.2 15 F s 0.0 0.0 0.0 0.0 0.1 0.8 15 F pz 0.0 0.0 0.0 0.0 0.0 0.1 15 F px 0.0 0.1 0.1 0.1 0.0 0.0 15 F py 0.1 0.6 0.1 0.1 0.2 0.4 15 F dyz 0.0 0.0 0.0 0.1 0.0 0.0 15 F dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 16 F s 0.0 0.3 0.4 0.1 1.1 0.0 16 F pz 0.0 0.2 0.2 0.0 0.9 0.0 16 F px 0.0 0.3 0.1 0.7 0.2 0.2 16 F py 0.1 0.4 0.4 0.2 0.4 0.2 16 F dyz 0.0 0.0 0.0 0.0 0.1 0.0 16 F dxy 0.0 0.0 0.0 0.2 0.0 0.1 17 F s 0.1 0.1 0.0 0.0 0.6 0.3 17 F pz 0.0 0.1 0.0 0.0 1.7 0.5 17 F px 0.0 0.0 0.0 0.3 0.0 0.0 17 F py 0.0 0.0 0.1 0.0 0.4 0.2 17 F dz2 0.0 0.0 0.0 0.1 0.1 0.0 17 F dxz 0.0 0.0 0.0 0.3 0.0 0.0 18 C pz 0.8 1.1 0.5 0.1 0.2 0.1 18 C px 0.4 0.2 0.0 0.2 0.2 0.1 18 C py 0.1 0.3 0.0 0.0 0.1 0.2 18 C dz2 0.5 0.0 0.0 0.2 0.0 0.0 18 C dxz 0.4 0.4 0.1 0.0 0.0 0.0 18 C dyz 0.9 2.0 0.8 0.1 0.2 0.7 18 C dx2y2 2.8 0.1 0.7 1.0 1.4 0.2 18 C dxy 0.0 0.4 0.0 0.0 0.2 0.1 19 H s 0.3 0.0 0.0 0.1 0.1 0.0 19 H pz 0.7 1.4 0.5 0.0 0.3 0.0 19 H px 2.2 0.5 0.2 0.9 1.0 0.3 19 H py 0.6 0.2 0.0 0.1 0.0 0.2 20 H s 0.5 0.3 0.1 0.1 0.1 0.0 20 H pz 2.7 2.1 1.5 0.3 0.9 0.0 20 H px 0.4 0.3 0.0 0.1 0.0 0.2 20 H py 0.5 0.8 0.1 0.1 0.0 0.9 21 C s 0.0 0.0 0.0 0.0 0.0 0.1 21 C pz 1.5 2.6 0.0 0.5 0.0 0.2 21 C px 0.7 0.0 0.0 0.2 0.0 0.3 21 C py 0.0 0.2 0.1 0.0 0.0 0.4 21 C dz2 0.8 0.0 0.0 0.6 0.0 1.1 21 C dxz 2.5 5.1 0.1 1.2 0.1 0.6 21 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 21 C dx2y2 0.2 0.8 0.1 0.8 0.0 1.2 21 C dxy 0.3 0.1 0.1 0.9 0.0 0.2 22 H s 0.2 0.0 0.0 0.2 0.0 0.1 22 H pz 1.9 2.8 0.0 0.5 0.1 0.1 22 H px 1.7 0.0 0.2 0.6 0.0 1.1 22 H py 0.0 0.0 0.0 0.6 0.0 0.0 23 H s 0.8 0.8 0.0 0.4 0.0 0.0 23 H pz 4.2 6.6 0.1 1.9 0.0 0.0 23 H px 1.3 0.2 0.0 0.7 0.1 0.2 23 H py 0.0 1.0 0.4 0.2 0.0 0.5 24 H s 0.1 0.6 0.0 0.0 0.0 0.2 24 H pz 2.6 4.5 0.1 0.4 0.0 1.1 24 H px 0.8 0.1 0.1 0.1 0.0 0.9 24 H py 0.0 0.6 0.2 0.1 0.0 1.1 25 C pz 0.2 0.1 0.2 0.1 0.0 0.4 25 C px 0.1 0.7 0.1 0.0 0.3 2.5 25 C py 0.0 0.0 0.0 1.7 0.2 0.1 25 C dz2 0.2 0.1 0.1 0.0 0.0 1.3 25 C dxz 1.1 0.2 0.1 0.4 0.4 0.6 25 C dyz 0.1 0.0 0.1 0.4 0.1 1.0 25 C dx2y2 0.0 0.6 0.5 1.5 0.0 1.3 25 C dxy 0.0 0.5 0.6 0.6 0.0 1.5 26 H s 0.0 0.0 0.1 0.2 0.1 0.2 26 H pz 0.9 0.4 0.0 0.0 2.0 0.5 26 H px 0.0 1.1 0.1 0.0 0.7 2.8 26 H py 0.1 0.2 0.6 3.2 0.0 0.2 27 H s 0.0 0.0 0.0 0.2 0.0 0.2 27 H pz 0.9 0.1 0.3 1.1 1.5 0.3 27 H px 0.1 0.3 0.0 0.0 0.1 2.7 27 H py 0.0 0.1 0.5 2.6 0.7 0.7 28 H s 0.0 0.2 0.1 0.0 0.0 0.4 28 H pz 0.1 0.1 1.7 0.3 0.5 0.6 28 H px 0.1 0.9 0.3 0.1 0.4 2.5 28 H py 0.0 0.0 0.2 2.1 1.4 0.0 29 C pz 0.0 0.6 3.5 0.2 0.4 0.1 29 C px 0.5 0.9 0.3 0.3 0.6 0.1 29 C py 1.8 0.2 0.2 0.0 0.7 0.0 29 C dz2 0.1 1.1 9.7 0.2 1.1 0.2 29 C dxz 0.1 0.4 0.0 0.0 0.0 0.1 29 C dyz 0.1 0.2 0.5 0.1 0.8 0.0 29 C dx2y2 2.4 0.6 0.0 0.0 0.8 0.1 29 C dxy 0.5 0.4 0.8 0.3 1.3 0.2 30 H s 0.3 0.0 0.0 0.0 0.4 0.0 30 H pz 0.4 0.6 5.1 0.0 0.4 0.6 30 H px 1.3 1.5 0.1 0.0 0.7 0.7 30 H py 2.4 0.1 0.2 0.0 2.2 0.1 31 H s 0.4 0.2 0.2 0.2 0.0 0.1 31 H pz 0.2 0.0 2.3 0.1 1.3 0.0 31 H px 0.5 0.8 2.2 1.0 0.3 0.8 31 H py 2.8 0.3 0.2 0.0 0.1 0.0 32 H s 0.0 0.0 0.0 0.0 0.2 0.0 32 H pz 0.3 2.8 1.4 2.3 0.6 0.0 32 H px 0.5 0.8 0.3 1.3 1.0 0.2 32 H py 2.3 0.5 1.2 0.1 0.7 0.0 33 H s 0.0 0.3 0.1 0.0 0.0 0.0 33 H pz 0.5 2.6 0.7 0.0 0.2 0.3 33 H px 0.1 0.4 0.0 0.1 0.1 0.2 33 H py 0.1 0.3 0.1 0.0 0.1 0.1 34 F s 0.2 0.0 0.1 0.0 0.2 0.3 34 F pz 0.2 0.1 0.0 0.1 0.1 0.1 34 F px 0.0 0.1 0.4 0.3 0.1 0.0 34 F py 0.2 0.4 0.1 0.6 0.2 0.0 34 F dxy 0.0 0.0 0.0 0.0 0.1 0.0 35 F s 0.1 0.1 0.2 0.1 0.0 0.2 35 F pz 0.2 0.1 0.3 0.1 0.1 1.0 35 F px 0.1 0.0 0.0 0.0 0.9 0.2 35 F py 0.0 0.0 0.0 0.0 0.1 0.1 35 F dyz 0.0 0.1 0.1 0.5 0.1 0.2 36 C s 0.0 0.1 0.1 0.0 0.4 0.1 36 C pz 0.4 0.1 0.4 0.0 0.4 0.1 36 C px 0.0 0.0 0.0 0.1 0.0 0.0 36 C py 2.0 0.1 0.2 0.6 0.5 0.1 36 C dz2 0.1 0.0 0.2 0.3 0.1 0.0 36 C dxz 0.1 0.0 0.0 0.0 0.1 0.5 36 C dyz 0.0 0.3 1.1 0.0 0.8 0.0 36 C dx2y2 0.9 0.1 0.2 0.1 0.1 0.0 36 C dxy 0.6 0.0 0.0 0.4 0.0 0.1 37 S s 0.0 0.0 0.1 0.0 0.2 0.0 37 S px 0.1 0.0 0.0 0.0 0.0 0.0 37 S dyz 0.0 0.0 0.0 0.1 0.0 0.1 37 S dxy 0.0 0.0 0.0 0.1 0.1 0.0 38 H pz 1.5 0.4 1.3 0.4 1.2 0.5 38 H px 0.0 0.0 0.0 0.0 0.7 0.0 38 H py 6.4 0.2 1.1 2.0 2.5 0.3 306 307 308 309 310 311 2.09579 2.09955 2.10782 2.11486 2.13406 2.14517 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.1 0.3 0.0 0.2 0.0 0 C px 0.0 0.1 0.2 0.0 0.1 0.2 0 C py 0.1 0.1 0.6 0.1 0.5 0.5 0 C dz2 0.3 1.0 0.3 0.1 0.0 0.1 0 C dxz 0.0 1.7 0.0 3.1 1.5 0.1 0 C dyz 0.5 0.1 0.1 0.1 0.1 0.0 0 C dx2y2 0.0 0.2 0.5 0.0 0.4 0.0 0 C dxy 0.0 0.0 0.2 0.0 0.0 0.0 1 C s 0.1 0.6 0.1 0.1 0.9 0.6 1 C pz 0.0 0.3 0.0 0.5 0.2 0.0 1 C px 0.0 0.0 0.2 0.0 0.1 0.2 1 C py 0.2 0.3 0.6 0.0 0.1 0.0 1 C dz2 0.3 3.7 0.9 0.1 2.5 1.7 1 C dxz 0.0 0.1 0.0 0.2 0.1 0.0 1 C dyz 0.1 0.2 0.0 0.1 0.0 0.0 1 C dx2y2 0.0 0.1 0.0 0.0 0.1 0.0 1 C dxy 0.1 0.4 1.5 0.0 1.5 0.5 2 C s 0.5 0.2 1.3 0.0 0.1 0.0 2 C px 0.1 0.4 0.6 0.2 0.0 0.0 2 C py 0.1 0.1 0.5 0.0 0.4 0.5 2 C dz2 0.2 2.5 0.7 0.5 0.1 0.0 2 C dxz 0.3 0.4 0.6 0.0 0.5 0.3 2 C dyz 0.2 1.1 0.0 4.0 2.5 0.0 2 C dx2y2 0.0 1.2 2.0 1.1 0.0 0.2 2 C dxy 0.6 0.1 0.9 2.0 1.5 0.2 3 C s 0.1 0.2 0.4 0.1 0.2 0.3 3 C pz 1.8 0.3 0.2 0.0 0.4 0.1 3 C px 0.1 0.0 0.0 0.2 0.1 0.1 3 C py 1.5 0.0 0.0 1.5 0.3 0.0 3 C dz2 0.7 0.0 0.0 0.1 0.0 0.0 3 C dxz 0.3 1.8 0.5 0.3 0.8 0.4 3 C dyz 1.7 1.8 0.9 0.1 0.4 0.8 3 C dx2y2 0.3 0.1 0.5 2.0 2.7 3.8 3 C dxy 1.1 0.6 0.3 1.3 0.6 0.1 4 S s 0.0 0.0 0.2 0.1 0.0 0.0 4 S pz 0.1 0.0 0.0 0.0 0.0 0.0 4 S px 0.1 0.0 0.0 0.0 0.1 0.0 4 S py 0.0 0.1 0.2 0.0 0.1 0.1 4 S dz2 0.1 0.1 0.0 0.0 0.0 0.0 4 S dxz 0.1 0.0 0.0 0.0 0.0 0.0 4 S dxy 0.0 0.1 0.0 0.0 0.2 0.1 5 H s 0.0 0.0 0.1 0.0 0.2 0.1 5 H pz 0.0 1.9 0.0 2.7 1.3 0.1 5 H px 0.2 0.0 0.0 0.0 0.3 0.0 5 H py 0.3 0.0 2.8 0.1 2.8 1.4 6 C s 0.1 0.1 0.5 0.2 0.1 0.5 6 C px 0.0 0.0 0.1 0.1 0.2 0.1 6 C py 0.1 0.2 0.9 0.5 0.1 0.3 6 C dz2 0.0 0.0 0.9 0.4 0.0 0.0 6 C dxz 0.4 2.8 0.0 1.0 0.9 0.7 6 C dyz 0.1 0.1 0.1 0.4 0.7 0.8 6 C dx2y2 0.1 1.0 0.4 0.6 0.8 1.2 6 C dxy 0.1 0.2 0.3 0.4 2.1 1.3 7 C s 0.2 0.1 0.6 0.1 0.6 0.0 7 C pz 0.1 0.0 0.0 0.0 0.0 0.0 7 C px 0.0 0.0 0.1 0.0 0.3 0.1 7 C py 0.3 0.1 0.0 0.2 0.3 0.0 7 C dz2 0.5 0.1 0.6 0.4 1.3 0.4 7 C dxz 0.3 0.4 0.0 0.2 0.0 0.2 7 C dyz 1.4 0.2 0.1 0.3 0.0 0.0 7 C dx2y2 0.1 0.0 0.1 0.2 0.3 0.1 7 C dxy 0.1 0.0 0.0 0.0 1.1 0.0 8 C s 0.0 0.7 0.0 0.1 0.4 0.7 8 C pz 2.3 0.3 0.4 0.8 0.2 0.1 8 C px 0.0 0.8 0.0 0.1 0.9 0.7 8 C py 1.1 0.9 0.1 0.6 0.8 0.2 8 C dz2 2.2 2.2 0.0 1.1 0.2 0.1 8 C dxz 0.6 0.1 0.0 1.0 0.5 0.3 8 C dyz 0.5 1.2 2.6 0.6 0.0 0.8 8 C dx2y2 0.0 0.1 2.3 0.1 0.2 0.2 8 C dxy 0.5 0.0 0.9 1.8 1.9 0.1 9 C s 0.1 0.0 1.1 0.2 0.2 1.2 9 C pz 0.2 0.1 0.0 0.3 0.1 0.2 9 C px 0.1 0.1 0.0 0.5 0.1 0.4 9 C py 0.0 0.1 0.3 0.3 0.2 0.2 9 C dz2 0.0 0.4 5.5 1.5 0.3 4.1 9 C dxz 0.2 0.1 0.0 0.1 0.3 2.0 9 C dyz 0.0 0.4 0.3 0.3 0.5 0.0 9 C dx2y2 0.6 0.1 0.1 0.1 0.8 0.4 9 C dxy 0.0 0.5 0.3 2.4 0.4 0.5 10 C s 0.1 0.4 1.8 0.0 0.2 0.1 10 C pz 0.1 0.1 0.0 0.1 0.0 0.1 10 C px 0.0 0.0 0.1 0.1 0.2 0.4 10 C py 0.3 0.1 0.3 0.0 0.1 0.3 10 C dz2 0.1 1.9 5.5 0.4 0.0 1.3 10 C dxz 0.1 0.4 0.0 0.0 0.2 0.0 10 C dyz 0.2 0.3 0.0 0.1 0.4 0.0 10 C dx2y2 0.3 0.3 0.0 0.9 0.4 0.1 10 C dxy 0.0 0.3 1.0 0.0 0.9 0.0 11 C s 0.0 0.2 0.0 0.3 0.0 1.0 11 C pz 0.0 0.1 0.1 0.1 0.0 1.2 11 C px 0.2 0.0 0.0 0.6 0.0 0.3 11 C py 0.0 0.6 0.0 0.4 0.0 1.4 11 C dz2 0.0 0.2 1.3 0.0 2.0 8.2 11 C dxz 0.2 0.2 0.8 0.9 0.1 0.0 11 C dyz 0.2 0.9 0.4 1.1 0.1 0.6 11 C dx2y2 0.1 0.2 0.0 1.0 0.1 0.6 11 C dxy 0.9 0.2 1.1 0.2 0.0 2.0 12 C s 0.1 0.0 0.0 0.1 0.1 0.8 12 C pz 0.0 0.0 0.3 0.0 0.0 1.1 12 C px 0.3 0.0 0.0 0.6 0.1 1.5 12 C py 0.0 1.3 0.1 0.4 0.0 0.3 12 C dz2 0.3 0.0 0.1 0.2 0.0 2.6 12 C dxz 0.2 0.0 1.7 1.0 0.1 1.2 12 C dyz 0.7 0.2 0.0 0.0 0.1 0.2 12 C dx2y2 0.0 0.0 1.8 0.5 0.9 2.9 12 C dxy 0.1 2.1 0.1 2.2 0.2 0.2 13 C s 0.0 0.4 0.1 0.2 0.0 0.2 13 C pz 0.1 0.1 0.1 0.0 0.0 0.2 13 C px 0.2 0.1 0.0 0.2 0.2 0.0 13 C py 0.0 1.1 0.0 0.4 0.0 0.1 13 C dz2 0.0 2.6 0.3 0.7 0.3 0.7 13 C dxz 0.3 0.0 0.4 0.4 0.2 2.7 13 C dyz 0.0 0.1 0.5 0.2 1.0 0.6 13 C dx2y2 0.0 0.0 0.6 0.2 0.0 1.0 13 C dxy 0.1 0.1 0.3 2.4 0.7 2.0 14 F s 0.0 0.3 0.9 0.0 0.1 0.3 14 F pz 0.0 0.0 0.2 0.0 0.4 2.1 14 F px 0.1 0.0 0.1 0.3 0.0 0.2 14 F py 0.0 0.2 0.0 0.3 0.0 1.0 14 F dxz 0.0 0.1 0.0 0.0 0.1 0.3 14 F dxy 0.0 0.0 0.0 0.0 0.0 0.1 15 F s 0.1 0.0 0.1 0.2 0.0 0.1 15 F pz 0.1 0.0 0.0 0.0 0.0 0.2 15 F px 0.0 0.0 0.0 0.1 0.1 0.4 15 F py 0.0 0.6 0.0 0.5 0.0 0.7 15 F dxz 0.0 0.0 0.1 0.0 0.0 0.0 15 F dx2y2 0.0 0.0 0.1 0.0 0.1 0.2 16 F s 0.3 0.0 0.1 0.1 0.1 0.2 16 F px 0.1 0.1 0.0 0.0 0.0 0.0 16 F py 0.0 0.8 0.0 0.6 0.0 0.0 17 F s 0.1 0.4 1.7 0.0 0.5 0.2 17 F pz 0.3 0.0 0.2 0.0 0.4 1.3 17 F py 0.1 0.7 0.0 0.1 0.1 0.1 17 F dz2 0.0 0.1 0.0 0.0 0.0 0.1 17 F dxz 0.0 0.1 0.0 0.1 0.0 0.0 18 C s 0.0 0.0 0.1 0.0 0.2 0.0 18 C pz 1.6 0.0 0.0 0.0 0.0 0.0 18 C px 0.1 0.1 0.1 0.2 0.6 0.1 18 C py 0.0 0.0 0.4 0.0 1.0 0.0 18 C dz2 0.2 0.0 0.6 0.0 1.5 0.0 18 C dxz 0.6 0.0 0.0 0.0 0.1 0.0 18 C dyz 1.7 0.0 0.1 0.0 0.0 0.0 18 C dx2y2 0.2 0.1 0.1 0.2 1.0 0.1 18 C dxy 0.0 0.2 0.4 0.1 0.6 0.1 19 H s 0.0 0.0 0.0 0.0 0.1 0.0 19 H pz 1.4 0.1 0.0 0.0 0.0 0.0 19 H px 0.3 0.0 0.0 0.3 0.3 0.2 19 H py 0.2 0.1 0.4 0.0 0.7 0.0 20 H s 0.2 0.0 0.0 0.0 0.1 0.0 20 H pz 2.5 0.0 0.0 0.1 0.0 0.0 20 H px 0.0 0.1 0.2 0.2 1.2 0.1 20 H py 0.0 0.1 1.1 0.1 3.2 0.0 21 C s 0.1 0.0 0.2 0.1 0.1 0.1 21 C pz 0.3 0.0 0.0 0.1 0.2 0.0 21 C px 0.1 0.1 0.4 0.1 0.3 0.4 21 C py 0.1 0.1 1.2 0.2 0.6 0.4 21 C dz2 0.1 0.0 0.3 0.1 0.0 0.0 21 C dxz 0.7 0.0 0.2 0.0 0.0 0.0 21 C dx2y2 0.1 0.2 0.0 0.1 0.1 0.0 21 C dxy 0.1 0.0 2.8 0.0 2.2 1.1 22 H pz 0.2 0.0 0.0 0.1 0.3 0.0 22 H px 0.2 0.1 0.0 0.1 0.0 0.2 22 H py 0.1 0.0 2.7 0.1 3.1 2.0 23 H pz 0.5 0.0 0.0 0.2 0.8 0.2 23 H px 0.0 0.0 0.5 0.1 0.2 0.3 23 H py 0.0 0.2 1.6 0.2 0.5 0.6 24 H s 0.1 0.0 0.0 0.0 0.0 0.0 24 H pz 0.5 0.1 0.2 0.1 0.0 0.1 24 H px 0.3 0.1 0.2 0.1 0.1 0.3 24 H py 0.2 0.2 1.1 0.6 0.6 0.6 25 C s 0.3 0.0 0.0 0.0 0.1 0.0 25 C pz 0.5 0.3 0.1 0.5 0.3 0.1 25 C px 0.4 1.4 0.2 2.4 1.0 0.0 25 C py 2.1 0.3 0.8 0.0 0.1 0.8 25 C dz2 2.0 0.6 0.6 1.6 0.0 0.2 25 C dxz 0.6 0.0 0.1 0.2 0.0 0.2 25 C dyz 0.0 0.4 0.0 0.0 0.1 0.1 25 C dx2y2 1.2 0.0 0.8 0.5 0.5 0.4 25 C dxy 0.8 1.7 0.1 2.9 0.1 0.1 26 H s 0.2 0.2 0.0 0.5 0.1 0.1 26 H pz 0.6 0.0 0.0 0.0 0.1 0.4 26 H px 0.7 2.9 0.3 2.4 1.6 0.1 26 H py 2.9 0.2 1.4 0.0 0.1 1.2 27 H s 0.5 0.0 0.2 0.0 0.1 0.1 27 H pz 0.1 0.3 0.5 0.4 0.5 0.3 27 H px 0.5 1.3 0.5 1.7 1.5 0.0 27 H py 1.6 0.0 0.3 0.0 0.0 2.0 28 H s 0.0 0.3 0.2 0.6 0.1 0.1 28 H pz 0.6 0.1 0.2 0.0 1.6 0.1 28 H px 0.0 1.0 0.4 5.5 1.4 0.3 28 H py 2.1 0.0 1.2 0.4 0.1 0.8 29 C s 0.2 0.0 0.0 0.0 0.0 0.0 29 C pz 0.3 0.1 0.2 0.0 0.0 0.0 29 C px 0.3 2.8 0.7 1.9 0.1 0.3 29 C py 3.4 0.4 0.1 0.0 0.1 0.1 29 C dz2 1.9 1.6 0.0 0.0 0.0 0.5 29 C dxz 0.0 0.1 0.0 0.0 0.7 0.1 29 C dyz 0.0 0.2 0.0 0.2 0.2 0.0 29 C dx2y2 2.7 0.3 0.1 0.6 0.1 0.1 29 C dxy 1.0 4.2 1.4 1.8 0.1 0.2 30 H s 0.7 0.1 0.0 0.0 0.0 0.0 30 H pz 0.0 0.5 1.0 0.9 0.1 0.2 30 H px 0.1 2.6 0.4 2.3 0.1 0.2 30 H py 3.0 0.4 0.6 0.0 0.0 0.0 31 H s 0.0 0.3 0.1 0.4 0.0 0.0 31 H pz 0.0 0.4 0.0 0.2 0.3 0.2 31 H px 0.1 3.6 0.8 3.7 0.0 0.4 31 H py 3.5 0.2 0.0 0.0 0.0 0.2 32 H s 0.6 0.9 0.2 0.2 0.0 0.1 32 H pz 0.0 0.3 0.2 0.0 0.3 0.0 32 H px 0.6 6.6 1.3 2.1 0.0 1.2 32 H py 5.7 1.0 0.1 0.0 0.3 0.1 33 H s 0.4 0.0 0.0 0.0 0.1 0.0 33 H pz 3.7 0.1 0.0 0.0 0.4 0.0 33 H px 0.1 0.1 0.3 0.3 1.1 0.0 33 H py 0.2 0.0 0.9 0.1 2.7 0.0 34 F s 0.0 0.0 0.7 0.3 0.8 0.3 34 F pz 0.0 0.0 0.3 0.0 0.1 0.1 34 F px 0.1 0.1 0.0 1.3 1.0 1.4 34 F py 0.0 0.3 0.0 0.0 0.0 0.0 35 F s 0.0 0.0 0.4 0.5 0.3 0.4 35 F pz 0.0 0.0 0.0 0.1 0.3 0.6 35 F px 0.1 0.0 0.0 0.1 0.0 1.5 35 F py 0.0 0.4 0.0 0.1 0.0 0.2 35 F dz2 0.0 0.0 0.0 0.2 0.1 0.2 35 F dxz 0.0 0.0 0.2 0.0 0.0 0.0 35 F dyz 0.1 0.1 0.0 0.0 0.0 0.2 36 C s 0.7 0.7 0.0 0.1 0.8 0.1 36 C pz 0.6 0.2 0.0 0.1 0.0 0.0 36 C px 0.1 0.2 0.9 0.0 2.1 0.0 36 C py 0.6 0.4 0.1 0.2 0.0 0.0 36 C dz2 0.1 0.1 0.2 0.1 1.2 0.0 36 C dxz 0.7 0.0 0.1 0.0 0.0 0.0 36 C dyz 1.9 0.3 0.1 0.0 0.1 0.1 36 C dx2y2 0.2 0.3 1.9 0.1 1.9 0.4 36 C dxy 0.4 0.1 0.0 0.4 1.1 0.1 37 S s 0.0 0.0 0.1 0.5 0.2 0.1 37 S py 0.0 0.1 0.1 0.1 0.1 0.1 37 S dz2 0.0 0.0 0.0 0.2 0.2 0.0 37 S dx2y2 0.2 0.0 0.0 0.0 0.0 0.4 38 H s 0.1 0.0 0.3 0.0 0.2 0.0 38 H pz 1.7 1.1 0.1 0.2 0.2 0.1 38 H px 0.0 0.0 1.4 0.0 1.3 0.2 38 H py 0.8 1.3 0.5 0.1 0.0 0.1 312 313 314 315 316 317 2.15320 2.15758 2.17112 2.18209 2.19607 2.19955 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.2 0.0 0.4 0.1 0.1 0 C px 0.1 0.0 0.0 0.0 0.0 0.1 0 C py 0.0 0.2 0.1 0.0 0.0 0.3 0 C dz2 1.2 1.0 0.0 2.5 1.1 0.6 0 C dxz 0.1 0.8 1.7 1.2 3.0 0.1 0 C dyz 0.0 0.1 0.2 0.1 0.1 0.0 0 C dx2y2 0.1 0.0 0.1 0.3 0.0 0.0 0 C dxy 0.1 0.3 0.2 0.2 0.4 1.0 1 C s 0.2 0.1 0.0 0.9 0.3 0.5 1 C pz 0.0 0.1 0.3 0.2 0.4 0.0 1 C px 0.2 0.1 0.0 0.1 0.0 0.3 1 C py 0.5 0.4 0.0 1.0 0.4 0.1 1 C dz2 0.7 0.1 0.5 5.4 0.9 1.9 1 C dyz 0.0 0.4 0.0 0.0 1.0 0.2 1 C dx2y2 0.0 0.0 0.2 0.4 0.0 0.0 1 C dxy 1.0 2.2 0.0 0.5 0.4 1.6 2 C s 0.3 0.1 0.0 1.8 0.4 0.2 2 C px 0.7 1.2 0.8 0.6 0.1 0.2 2 C py 0.1 0.8 0.1 1.0 0.5 0.0 2 C dz2 1.5 0.2 0.1 4.7 1.3 0.3 2 C dxz 0.8 1.6 1.1 1.1 1.2 0.0 2 C dyz 0.1 2.7 2.1 3.6 3.3 0.2 2 C dx2y2 0.8 0.7 0.1 0.2 0.1 0.3 2 C dxy 0.0 0.0 1.9 0.6 0.0 0.4 3 C s 0.6 0.3 0.1 0.6 1.0 0.2 3 C pz 0.0 0.7 0.4 0.3 0.1 0.1 3 C px 0.0 0.0 1.7 0.4 1.4 0.3 3 C py 0.1 0.1 0.1 0.9 0.7 0.2 3 C dz2 0.0 0.2 0.3 1.4 0.4 0.0 3 C dxz 0.0 0.1 1.6 0.0 4.9 0.0 3 C dyz 0.2 0.8 0.1 2.0 1.0 0.0 3 C dx2y2 0.3 0.5 0.4 0.0 0.8 0.1 3 C dxy 1.1 0.0 0.7 2.0 0.0 0.1 4 S s 0.0 0.1 0.5 0.6 0.4 0.1 4 S px 0.0 0.1 0.1 0.2 0.2 0.1 4 S py 0.1 0.0 0.0 0.1 0.0 0.1 4 S dz2 0.0 0.2 0.1 0.2 0.3 0.2 4 S dyz 0.0 0.0 0.0 0.0 0.1 0.0 4 S dxy 0.1 0.1 0.2 0.1 0.0 0.1 5 H s 0.0 0.1 0.0 0.0 0.0 0.2 5 H pz 0.0 0.9 0.9 0.8 2.5 0.1 5 H px 0.7 2.3 0.0 1.9 0.0 2.2 5 H py 0.0 0.2 0.1 0.7 0.3 1.3 6 C s 1.7 0.4 0.1 0.3 0.1 0.2 6 C pz 0.2 0.0 0.1 0.0 0.0 0.0 6 C px 1.0 0.1 0.9 0.0 0.0 0.9 6 C py 0.4 1.2 0.6 0.1 0.1 0.3 6 C dz2 1.5 0.2 0.0 0.3 1.0 0.4 6 C dxz 4.3 1.1 1.3 0.3 1.6 0.7 6 C dyz 4.0 0.0 3.8 0.3 2.0 0.2 6 C dx2y2 0.1 0.0 0.4 0.6 0.1 0.0 6 C dxy 0.0 0.0 0.4 0.2 0.2 0.3 7 C s 0.0 0.1 0.1 0.0 0.1 0.6 7 C px 0.0 0.0 0.0 0.1 0.1 0.9 7 C py 0.2 0.0 0.0 0.1 0.1 0.3 7 C dz2 0.0 0.0 0.0 0.4 0.7 0.1 7 C dxz 0.2 0.1 0.1 0.2 0.0 0.1 7 C dyz 0.0 0.1 0.3 0.1 0.0 0.0 7 C dx2y2 0.0 0.2 0.0 0.1 0.0 1.9 7 C dxy 0.1 0.0 0.0 0.5 0.6 0.4 8 C s 0.8 0.3 0.5 1.4 0.0 0.5 8 C pz 1.8 0.1 0.2 0.0 0.5 0.2 8 C px 0.2 0.2 1.3 0.0 0.5 0.3 8 C py 0.2 0.0 0.3 0.0 1.8 0.5 8 C dz2 1.1 0.1 0.1 0.0 0.2 0.4 8 C dxz 0.5 1.3 5.7 0.0 0.2 0.0 8 C dyz 1.3 0.1 0.7 0.0 1.1 0.0 8 C dx2y2 3.1 0.6 0.6 0.1 0.8 0.6 8 C dxy 0.7 0.0 0.2 0.0 0.7 1.6 9 C s 0.4 0.5 0.8 0.3 0.1 0.1 9 C px 0.2 0.1 0.0 0.4 0.4 0.1 9 C py 0.1 0.4 0.0 0.3 0.2 0.2 9 C dz2 1.9 0.8 0.1 0.8 0.0 0.0 9 C dxz 0.4 0.5 0.9 0.0 0.3 0.1 9 C dyz 0.0 1.0 0.1 0.3 0.0 0.1 9 C dx2y2 0.0 0.0 0.1 0.6 0.9 0.4 9 C dxy 0.1 1.4 0.1 0.3 0.0 0.3 10 C s 0.2 1.3 0.5 0.6 0.1 0.0 10 C pz 0.1 0.0 0.1 0.0 0.0 0.0 10 C px 0.2 0.0 0.0 0.7 0.7 0.5 10 C py 0.2 0.0 0.1 0.0 0.0 0.0 10 C dz2 0.9 0.0 0.2 4.1 1.3 0.1 10 C dxz 0.0 0.0 0.9 0.1 0.0 0.2 10 C dyz 0.8 1.4 0.3 0.2 0.4 0.1 10 C dx2y2 0.4 0.2 0.7 0.1 0.4 0.4 10 C dxy 0.8 0.8 0.1 1.2 0.1 0.6 11 C s 0.2 0.2 0.0 0.1 0.1 0.1 11 C pz 0.0 0.8 0.1 0.0 0.2 0.3 11 C px 1.0 0.3 0.1 0.0 0.2 0.1 11 C py 0.3 0.3 0.0 0.1 0.3 0.1 11 C dz2 0.3 0.5 0.2 0.0 0.7 0.5 11 C dxz 0.8 1.6 0.6 0.0 0.1 0.5 11 C dyz 1.5 1.8 0.1 0.1 2.3 0.1 11 C dx2y2 0.0 0.7 0.1 0.1 0.1 0.3 11 C dxy 2.1 3.0 1.5 0.0 0.0 0.1 12 C s 0.2 0.2 0.4 0.2 0.2 0.0 12 C pz 0.5 0.3 0.1 0.1 0.1 0.3 12 C px 0.9 0.2 0.1 0.1 0.1 0.3 12 C py 0.2 0.0 0.2 0.0 0.0 0.0 12 C dz2 0.9 0.0 2.9 0.5 0.4 0.3 12 C dxz 4.5 0.0 0.2 0.3 0.0 2.0 12 C dyz 1.8 9.8 2.6 0.0 2.6 0.1 12 C dx2y2 0.5 0.0 3.3 0.4 1.5 0.1 12 C dxy 0.5 5.2 0.0 0.1 1.0 0.6 13 C s 0.5 0.2 0.6 0.2 0.0 0.2 13 C pz 0.6 0.1 0.1 0.0 0.0 0.0 13 C px 0.3 0.3 0.1 0.8 0.2 0.0 13 C py 1.1 0.1 1.8 0.9 0.1 0.3 13 C dz2 2.1 0.0 0.9 2.5 0.2 0.0 13 C dxz 2.2 0.8 1.4 0.1 1.4 0.2 13 C dyz 0.8 0.0 3.1 1.8 0.0 0.0 13 C dx2y2 0.2 2.1 0.3 0.7 0.0 0.9 13 C dxy 0.1 2.9 0.0 0.9 1.3 0.3 14 F s 0.0 0.3 0.5 0.0 0.5 0.6 14 F pz 0.0 1.2 0.6 0.0 0.1 0.1 14 F px 0.4 0.2 0.1 0.0 0.1 0.1 14 F py 0.0 0.2 0.0 0.3 0.2 0.0 14 F dz2 0.0 0.0 0.0 0.0 0.1 0.1 14 F dxz 0.0 0.2 0.0 0.0 0.0 0.0 14 F dyz 0.2 0.2 0.0 0.0 0.1 0.0 15 F s 0.4 0.8 0.2 0.2 0.1 0.0 15 F pz 0.1 0.6 0.2 0.0 0.0 0.1 15 F px 0.1 0.1 0.0 0.0 0.2 0.3 15 F py 0.1 0.1 0.2 0.0 0.6 0.0 15 F dxy 0.1 0.1 0.2 0.0 0.0 0.0 16 F s 0.0 0.5 0.2 0.1 0.0 0.7 16 F pz 0.2 0.5 0.0 0.1 0.0 0.1 16 F px 0.2 0.1 0.2 0.3 0.0 0.1 16 F py 0.6 0.2 1.1 1.0 0.0 0.1 16 F dxz 0.0 0.0 0.0 0.1 0.1 0.0 16 F dxy 0.1 0.1 0.0 0.0 0.2 0.0 17 F s 0.4 0.0 0.1 0.7 0.0 0.0 17 F pz 0.3 0.1 0.0 0.1 0.0 0.0 17 F px 0.3 0.1 0.2 0.1 0.1 0.0 17 F py 0.7 0.0 0.5 0.3 0.0 0.0 17 F dxz 0.0 0.2 0.2 0.0 0.1 0.0 17 F dyz 0.1 0.1 0.1 0.2 0.1 0.0 17 F dx2y2 0.1 0.0 0.1 0.0 0.1 0.0 18 C px 0.2 0.0 0.1 0.1 0.2 0.8 18 C py 0.1 0.0 0.1 0.2 0.1 0.5 18 C dz2 0.1 0.1 0.0 0.2 0.3 0.5 18 C dyz 0.1 0.0 0.1 0.0 0.0 0.0 18 C dx2y2 0.6 0.2 0.1 0.5 0.4 8.6 18 C dxy 0.2 0.0 0.0 0.1 0.0 0.0 19 H s 0.0 0.0 0.0 0.0 0.0 0.2 19 H px 0.1 0.4 0.1 0.2 0.1 7.9 19 H py 0.1 0.0 0.2 0.0 0.0 1.1 20 H pz 0.0 0.0 0.0 0.0 0.0 0.7 20 H px 0.4 0.0 0.1 0.3 0.4 0.0 20 H py 0.6 0.1 0.6 0.7 0.4 0.1 21 C px 0.0 0.0 0.0 0.1 0.0 0.2 21 C py 0.0 0.2 0.2 0.0 0.1 0.4 21 C dxz 0.0 0.0 0.0 0.0 0.2 0.0 21 C dx2y2 0.1 0.1 0.0 0.2 0.1 0.2 21 C dxy 0.1 0.1 0.0 0.0 0.1 0.8 22 H pz 0.0 0.1 0.0 0.0 0.3 0.0 22 H px 0.0 0.0 0.1 0.4 0.1 0.0 22 H py 0.1 0.3 0.1 0.0 0.0 2.0 23 H pz 0.1 0.0 0.0 0.0 0.0 0.1 23 H py 0.1 0.4 0.5 0.1 0.1 0.4 24 H px 0.0 0.0 0.0 0.0 0.3 0.1 24 H py 0.1 0.4 0.3 0.0 0.0 0.5 25 C s 0.3 0.0 0.1 0.2 0.1 0.1 25 C pz 0.6 0.1 0.5 0.8 0.2 0.2 25 C px 0.0 0.1 0.7 0.1 0.5 0.4 25 C py 1.8 1.2 0.0 0.0 0.0 0.1 25 C dz2 1.1 0.0 0.1 0.7 0.2 0.1 25 C dxz 0.1 0.4 4.4 0.1 0.0 0.7 25 C dyz 0.0 0.1 0.0 0.0 0.0 0.0 25 C dx2y2 0.8 1.2 0.3 0.0 0.2 0.0 25 C dxy 1.0 0.1 1.7 0.1 0.7 0.1 26 H s 0.2 0.0 0.3 0.0 0.0 0.0 26 H pz 0.2 0.2 0.1 1.3 0.4 0.2 26 H px 0.7 0.1 0.8 0.2 0.7 0.1 26 H py 2.5 0.9 1.7 0.1 0.0 0.0 27 H s 0.3 0.2 0.0 0.0 0.0 0.0 27 H pz 1.2 0.0 0.3 1.1 0.5 0.3 27 H px 0.1 0.3 0.1 0.0 0.0 0.9 27 H py 0.9 1.9 0.0 0.0 0.0 0.7 28 H s 0.0 0.2 0.3 0.0 0.0 0.0 28 H pz 1.1 0.5 4.1 1.5 0.7 1.0 28 H px 0.0 0.4 2.0 0.1 1.1 0.3 28 H py 1.2 1.0 0.4 0.0 0.1 0.4 29 C s 0.0 0.1 0.1 0.1 0.1 0.0 29 C pz 0.0 0.2 0.2 0.4 0.7 0.0 29 C px 0.1 0.3 0.8 0.4 0.6 0.1 29 C py 0.6 1.4 0.2 1.2 0.2 0.0 29 C dz2 0.0 0.2 0.1 0.1 0.0 0.0 29 C dxz 0.1 0.7 0.6 0.0 4.9 0.5 29 C dyz 0.0 0.0 0.6 3.4 0.1 0.1 29 C dx2y2 0.5 0.6 0.6 0.6 0.0 0.0 29 C dxy 0.0 0.0 0.3 0.2 2.0 0.3 30 H s 0.1 0.2 0.1 0.3 0.1 0.0 30 H pz 0.1 0.0 0.0 0.1 0.3 0.0 30 H px 0.2 0.0 0.5 0.0 0.1 0.0 30 H py 0.4 1.2 1.2 5.0 0.1 0.0 31 H s 0.0 0.0 0.2 0.3 0.4 0.1 31 H pz 0.0 0.0 0.0 0.4 0.0 0.2 31 H px 0.3 0.1 2.2 1.0 1.3 0.1 31 H py 0.2 2.8 0.3 1.1 2.2 0.3 32 H s 0.0 0.1 0.0 0.1 0.2 0.0 32 H pz 0.1 1.3 0.5 1.1 6.7 0.0 32 H px 0.0 0.4 1.1 0.1 1.1 0.2 32 H py 0.7 0.9 0.0 1.1 0.2 0.2 33 H pz 0.2 0.0 0.0 0.0 0.2 1.0 33 H px 0.2 0.0 0.0 0.3 0.4 0.0 33 H py 0.0 0.1 0.0 0.4 0.4 0.0 34 F s 0.5 0.2 0.5 0.4 0.1 0.3 34 F pz 0.2 0.1 0.1 0.0 0.0 0.0 34 F px 0.6 0.1 0.2 0.2 0.5 0.3 34 F py 0.1 0.1 0.0 0.0 0.0 0.0 34 F dx2y2 0.1 0.1 0.1 0.0 0.0 0.1 34 F dxy 0.4 1.5 0.4 0.0 0.2 0.0 35 F s 0.6 0.3 0.1 0.1 0.6 0.4 35 F pz 0.2 0.1 0.7 0.4 0.1 0.1 35 F px 0.6 0.2 0.2 0.1 0.0 0.4 35 F dz2 0.1 0.2 0.0 0.0 0.3 0.1 35 F dyz 0.2 0.9 0.4 0.0 0.2 0.0 36 C s 0.1 0.1 0.1 0.0 0.1 2.6 36 C pz 0.1 0.1 0.1 0.1 0.0 0.0 36 C px 0.0 0.4 0.1 0.3 0.5 0.3 36 C py 0.0 0.0 0.0 0.2 0.3 1.2 36 C dz2 0.3 0.0 0.0 0.1 0.6 10.2 36 C dyz 0.1 0.0 0.0 0.2 0.1 0.1 36 C dx2y2 0.0 0.1 0.0 0.7 0.4 1.5 36 C dxy 0.1 0.0 0.1 0.2 0.8 0.2 37 S s 0.2 0.1 0.2 0.0 0.1 0.2 37 S px 0.0 0.0 0.1 0.0 0.1 0.2 37 S py 0.1 0.0 0.1 0.1 0.0 0.2 37 S dz2 0.1 0.0 0.0 0.0 0.1 0.1 37 S dyz 0.1 0.0 0.1 0.0 0.1 0.0 37 S dx2y2 0.1 0.1 0.0 0.1 0.0 0.2 37 S dxy 0.1 0.0 0.0 0.0 0.0 0.0 38 H s 0.0 0.1 0.0 0.1 0.0 0.2 38 H pz 0.6 0.3 0.4 0.2 0.0 0.0 38 H px 0.4 0.2 0.0 0.8 0.4 3.2 38 H py 0.5 0.0 0.0 0.3 0.1 4.4 318 319 320 321 322 323 2.21755 2.22066 2.24252 2.25374 2.26496 2.27449 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.0 0.0 0.1 0.1 0.1 0 C px 0.2 0.4 0.1 0.4 0.1 0.7 0 C py 0.5 0.1 0.0 0.2 0.6 0.6 0 C dz2 0.0 0.2 0.0 2.1 3.0 2.4 0 C dxz 0.7 0.0 0.0 0.9 0.0 0.7 0 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 0 C dx2y2 0.3 0.7 0.0 0.5 0.2 0.8 0 C dxy 1.0 0.3 0.3 0.0 1.2 0.2 1 C s 0.3 0.5 0.2 0.1 0.1 0.0 1 C pz 0.1 0.0 0.0 0.2 0.0 0.1 1 C px 0.3 0.2 0.0 0.4 0.7 1.6 1 C py 0.1 0.9 0.2 0.1 0.3 1.5 1 C dz2 1.0 1.7 0.0 0.7 0.6 1.5 1 C dxz 0.0 0.0 0.0 0.0 0.3 0.0 1 C dyz 0.5 0.1 0.0 2.1 1.4 0.5 1 C dx2y2 0.0 0.2 0.0 0.5 0.1 0.3 1 C dxy 1.8 0.0 0.0 0.0 0.4 0.6 2 C s 0.7 0.1 0.3 0.2 0.0 0.9 2 C pz 0.0 0.1 0.0 0.2 0.1 0.0 2 C px 0.3 0.1 0.3 0.0 0.3 1.1 2 C py 0.4 0.4 0.4 0.0 0.8 0.1 2 C dz2 1.0 2.3 0.2 1.2 0.0 1.0 2 C dxz 0.0 0.3 0.0 0.4 2.6 0.1 2 C dyz 1.0 0.0 0.0 1.0 0.0 0.5 2 C dx2y2 0.5 0.0 0.1 0.0 0.3 0.2 2 C dxy 0.3 0.2 0.0 1.7 0.1 0.1 3 C s 0.1 1.0 0.1 1.0 0.1 0.2 3 C pz 0.1 0.2 0.0 0.0 0.1 0.1 3 C px 0.1 0.1 0.1 0.8 0.1 0.2 3 C py 0.3 1.2 0.2 0.5 0.2 0.3 3 C dz2 0.2 0.3 0.0 0.2 0.2 0.2 3 C dxz 0.5 0.3 0.1 0.0 0.1 0.1 3 C dyz 0.2 0.7 0.3 1.3 0.8 0.1 3 C dx2y2 1.1 1.3 1.9 0.3 2.0 0.0 3 C dxy 0.4 0.3 0.0 0.4 1.2 0.1 4 S s 0.2 0.2 0.0 0.0 0.3 0.7 4 S px 0.0 0.2 0.0 0.0 0.1 0.2 4 S py 0.2 0.2 0.1 0.1 0.2 0.1 4 S dz2 0.1 0.1 0.0 0.0 0.2 0.1 4 S dxy 0.1 0.1 0.1 0.3 0.2 0.1 5 H s 0.2 0.0 0.0 0.0 0.0 0.1 5 H pz 0.8 0.0 0.0 1.7 0.9 0.6 5 H px 1.8 2.1 0.0 0.1 2.1 0.5 5 H py 1.0 0.3 0.1 0.3 0.2 5.3 6 C s 0.8 0.3 0.4 0.1 0.1 0.4 6 C px 0.4 0.6 0.1 0.0 0.1 0.4 6 C py 0.2 0.9 0.4 0.1 0.3 0.5 6 C dz2 1.1 0.1 0.0 2.0 1.0 0.4 6 C dxz 0.2 0.9 0.0 0.0 0.7 0.9 6 C dyz 2.7 1.1 0.0 3.9 0.1 2.7 6 C dx2y2 2.3 0.2 0.1 0.0 0.1 0.6 6 C dxy 2.1 1.1 0.4 2.0 0.0 0.1 7 C s 0.2 0.1 0.0 0.2 0.1 0.0 7 C px 0.5 0.4 0.1 0.0 0.4 0.3 7 C py 0.3 0.2 0.4 0.4 0.0 0.0 7 C dz2 0.0 3.4 0.0 2.9 3.9 1.3 7 C dxz 0.0 0.1 0.0 0.0 0.5 0.3 7 C dyz 0.0 0.0 0.0 0.2 1.1 0.1 7 C dx2y2 0.4 2.3 0.5 0.0 1.9 1.0 7 C dxy 0.5 0.0 1.0 0.4 0.3 0.2 8 C s 0.2 0.7 0.1 0.2 0.6 0.3 8 C pz 0.1 0.5 0.1 0.4 0.1 0.3 8 C px 0.3 0.2 0.3 0.2 0.8 0.1 8 C py 0.2 5.5 0.5 0.1 0.2 0.8 8 C dz2 0.0 0.7 0.6 0.0 0.2 0.1 8 C dyz 0.0 2.3 0.2 0.1 0.0 0.7 8 C dx2y2 0.0 0.1 1.3 3.8 0.1 0.2 8 C dxy 0.0 0.3 0.0 0.2 3.3 0.3 9 C s 0.7 0.2 0.3 0.4 0.3 0.1 9 C pz 0.0 0.0 0.0 0.1 0.0 0.0 9 C px 1.1 0.5 0.4 0.0 0.1 0.0 9 C py 0.4 0.5 0.2 0.1 0.6 0.0 9 C dz2 0.6 0.4 0.8 0.0 0.0 0.0 9 C dxz 0.0 0.1 0.0 0.4 0.2 0.3 9 C dyz 0.2 0.0 0.0 0.7 0.3 0.3 9 C dx2y2 0.1 0.2 0.1 0.0 1.0 0.3 9 C dxy 4.6 0.8 0.3 0.0 0.0 0.3 10 C s 0.5 0.3 0.2 0.1 0.3 0.2 10 C pz 0.0 0.0 0.0 0.1 0.2 0.0 10 C px 0.3 0.4 0.3 0.1 0.0 0.3 10 C py 0.1 0.4 0.3 0.2 0.9 0.4 10 C dz2 2.2 0.4 0.5 0.0 1.1 0.5 10 C dxz 0.0 0.6 0.0 0.7 1.2 0.2 10 C dyz 0.2 0.2 0.0 0.8 0.0 0.0 10 C dx2y2 0.4 0.0 0.4 0.8 0.4 0.2 10 C dxy 1.2 0.2 0.3 0.2 1.0 2.1 11 C s 0.2 0.1 1.1 0.0 0.2 0.0 11 C pz 0.2 0.0 0.1 0.1 0.0 0.0 11 C px 0.2 0.0 0.2 0.2 0.1 0.0 11 C py 0.1 0.1 0.6 0.8 0.1 0.0 11 C dz2 0.0 0.4 1.9 0.5 0.1 0.1 11 C dxz 0.2 0.0 0.0 2.4 1.2 1.1 11 C dyz 0.6 0.1 0.6 0.8 0.6 0.1 11 C dx2y2 1.0 0.2 0.0 0.1 1.9 0.1 11 C dxy 0.0 1.3 0.1 0.3 0.6 0.5 12 C s 0.1 0.5 0.9 0.1 0.6 0.3 12 C pz 0.5 0.1 0.0 0.0 0.0 0.0 12 C px 0.6 0.1 0.8 0.6 0.0 0.0 12 C dz2 0.9 0.2 0.3 0.8 0.1 0.0 12 C dxz 1.2 0.3 0.2 1.5 0.0 0.1 12 C dyz 0.4 0.0 0.1 0.1 0.0 0.0 12 C dx2y2 0.5 0.2 0.9 0.1 2.0 0.3 12 C dxy 0.1 0.8 0.1 0.2 0.2 0.3 13 C s 0.0 0.0 0.3 0.1 0.1 0.2 13 C px 0.2 0.2 0.1 0.1 0.0 0.0 13 C py 0.2 0.3 0.8 0.1 0.1 0.2 13 C dz2 1.0 2.2 2.5 0.4 0.4 0.6 13 C dxz 0.2 0.3 0.3 0.7 0.0 0.1 13 C dyz 0.0 0.1 0.1 2.5 1.2 0.1 13 C dx2y2 0.0 0.0 0.1 0.2 3.8 1.1 13 C dxy 0.3 0.1 0.0 0.4 0.2 0.0 14 F s 0.2 0.1 4.3 3.6 0.4 0.2 14 F pz 0.0 0.1 0.1 0.4 0.0 0.1 14 F py 0.0 0.1 0.8 0.5 0.2 0.0 14 F dz2 0.0 0.0 0.5 0.1 0.2 0.0 14 F dxz 0.0 0.0 0.3 0.4 0.1 0.1 14 F dxy 0.0 0.0 0.1 0.0 0.0 0.0 15 F s 0.1 0.2 10.4 2.1 3.2 1.3 15 F pz 0.1 0.1 0.6 0.2 0.4 0.0 15 F px 0.2 0.0 0.2 0.3 0.2 0.2 15 F py 0.1 0.0 0.1 0.1 0.7 0.1 15 F dyz 0.0 0.0 0.2 0.1 0.0 0.1 15 F dx2y2 0.0 0.1 0.4 0.6 0.0 0.0 15 F dxy 0.0 0.0 0.5 0.1 0.1 0.4 16 F s 2.2 1.7 3.0 0.3 1.3 0.7 16 F pz 0.2 0.2 0.3 0.2 0.6 0.0 16 F px 0.0 0.0 0.1 0.1 0.1 0.2 16 F py 0.0 0.0 0.1 0.3 0.5 0.0 16 F dyz 0.1 0.0 0.1 0.1 0.1 0.1 16 F dx2y2 0.1 0.2 0.2 0.0 0.1 0.0 16 F dxy 0.0 0.0 0.2 0.1 0.2 0.1 17 F s 0.4 0.2 1.7 0.5 0.1 0.1 17 F pz 0.0 0.3 0.1 0.7 0.3 0.1 17 F px 0.1 0.0 0.0 0.2 0.0 0.0 17 F py 0.1 0.3 0.8 0.0 0.1 0.2 17 F dz2 0.0 0.1 0.3 0.0 0.0 0.0 17 F dxy 0.0 0.1 0.2 0.0 0.0 0.0 18 C s 0.3 0.0 0.1 0.2 0.0 0.0 18 C px 0.3 0.3 0.3 0.2 0.2 0.1 18 C py 1.4 0.1 0.8 0.8 0.0 0.1 18 C dz2 0.0 0.1 0.1 0.1 0.1 0.1 18 C dx2y2 1.2 1.7 0.0 0.0 0.1 0.6 19 H px 1.9 1.8 0.1 0.1 0.3 0.8 19 H py 1.9 0.0 1.1 1.3 0.0 0.0 20 H pz 0.4 0.1 0.2 0.2 0.0 0.1 20 H px 0.5 0.0 0.9 0.4 0.3 0.0 20 H py 0.6 0.5 1.1 1.6 0.0 0.2 21 C s 0.1 0.0 0.0 0.0 0.0 0.0 21 C px 0.3 0.4 0.1 0.2 0.1 0.7 21 C py 0.9 0.2 0.0 0.6 0.0 0.9 21 C dz2 0.1 0.3 0.1 0.2 0.0 0.6 21 C dxz 0.0 0.0 0.0 0.2 0.1 0.0 21 C dx2y2 0.0 0.7 0.3 0.2 0.1 0.9 21 C dxy 0.1 2.6 0.4 1.1 0.4 2.9 22 H s 0.0 0.1 0.0 0.1 0.0 0.2 22 H px 0.3 0.6 0.0 1.1 0.2 1.6 22 H py 1.4 2.2 0.8 0.2 0.4 1.4 23 H pz 0.1 0.2 0.1 0.0 0.0 0.1 23 H px 0.1 0.2 0.0 0.2 0.7 0.9 23 H py 1.7 0.4 0.0 1.3 0.1 2.5 24 H pz 0.0 0.3 0.1 0.1 0.0 0.4 24 H px 0.3 0.2 0.0 0.8 0.0 0.9 24 H py 1.7 0.4 0.0 1.4 0.0 2.8 25 C s 0.1 0.0 0.0 0.0 0.0 0.0 25 C pz 0.1 0.2 0.1 0.2 0.0 0.1 25 C px 0.0 0.1 0.0 0.2 0.0 0.2 25 C py 0.1 0.6 0.1 0.1 0.0 0.5 25 C dz2 0.0 0.3 0.1 0.2 0.0 0.2 25 C dxz 0.0 0.0 0.2 1.0 0.1 0.9 25 C dyz 0.5 4.5 0.9 0.5 0.0 1.8 25 C dx2y2 0.0 0.0 0.0 0.6 0.0 0.1 25 C dxy 0.1 0.3 0.0 0.0 0.1 0.0 26 H s 0.0 0.1 0.0 0.0 0.0 0.0 26 H pz 0.1 0.1 0.0 0.2 0.0 0.5 26 H px 0.1 1.1 0.1 0.2 0.0 0.6 26 H py 0.0 0.4 0.0 0.4 0.0 0.0 27 H s 0.0 0.1 0.0 0.0 0.0 0.0 27 H pz 0.1 0.7 0.3 1.5 0.0 2.1 27 H px 0.0 0.0 0.0 0.0 0.2 0.1 27 H py 0.8 2.7 0.2 0.3 0.0 0.7 28 H pz 0.7 0.0 0.3 0.6 0.2 0.5 28 H px 0.0 0.0 0.0 0.1 0.0 0.4 28 H py 0.2 0.0 0.0 0.1 0.0 0.0 29 C s 0.0 0.2 0.0 0.0 0.0 0.0 29 C pz 0.0 0.5 0.1 0.5 0.1 0.1 29 C px 0.1 0.1 0.0 0.0 0.0 0.1 29 C py 0.0 0.2 0.3 0.0 0.4 0.9 29 C dz2 0.0 0.8 0.1 0.0 0.0 0.4 29 C dxz 0.0 0.6 0.0 0.0 0.1 0.1 29 C dyz 0.0 0.9 1.1 0.0 0.8 3.9 29 C dx2y2 0.0 0.0 0.4 0.1 0.4 0.4 29 C dxy 0.0 0.0 0.0 0.2 0.0 0.0 30 H s 0.0 0.1 0.1 0.0 0.1 0.1 30 H pz 0.0 0.9 1.6 0.6 1.2 3.6 30 H px 0.0 0.1 0.0 0.2 0.1 0.5 30 H py 0.0 0.6 0.5 0.0 0.6 0.8 31 H s 0.0 0.0 0.0 0.0 0.1 0.1 31 H pz 0.1 0.9 0.0 2.6 0.1 0.0 31 H px 0.0 0.2 0.4 0.0 0.1 1.9 31 H py 0.0 0.0 0.0 0.0 0.6 0.0 32 H pz 0.0 0.1 0.0 0.4 0.2 0.1 32 H px 0.0 0.0 0.2 0.0 0.0 0.4 32 H py 0.0 0.3 0.0 0.1 0.0 0.0 33 H pz 0.2 0.0 0.0 0.1 0.0 0.1 33 H px 0.7 0.0 0.9 0.4 0.4 0.0 33 H py 1.8 0.6 1.4 0.7 0.1 0.3 34 F s 3.4 3.2 18.8 0.5 2.0 0.3 34 F pz 0.4 0.0 0.6 0.1 0.1 0.0 34 F px 0.1 0.1 1.4 0.2 0.1 0.0 34 F py 0.1 0.1 0.0 0.2 0.1 0.0 34 F dxz 0.0 0.1 0.1 0.1 0.4 0.0 34 F dx2y2 0.4 0.2 1.4 0.1 0.1 0.0 34 F dxy 0.0 0.0 0.0 0.1 0.1 0.1 35 F s 0.5 0.5 1.7 0.7 5.2 1.0 35 F pz 0.5 0.1 0.1 0.3 0.6 0.1 35 F px 0.6 0.1 0.8 0.2 0.1 0.0 35 F dz2 0.1 0.0 0.2 0.0 0.4 0.1 35 F dxz 0.0 0.0 0.1 0.0 0.0 0.0 35 F dyz 0.0 0.0 0.0 0.1 0.1 0.1 36 C s 0.9 0.2 0.0 0.8 1.0 0.0 36 C pz 0.0 0.0 0.0 0.0 0.3 0.1 36 C px 0.3 0.1 0.3 0.4 0.5 0.1 36 C py 0.1 0.4 0.3 0.1 0.1 0.5 36 C dz2 3.1 0.4 0.2 2.2 3.1 0.6 36 C dxz 0.0 0.4 0.0 0.2 0.7 0.4 36 C dyz 0.0 0.0 0.0 0.1 0.2 0.0 36 C dx2y2 2.6 0.0 0.4 0.1 0.0 0.0 36 C dxy 0.6 0.4 1.4 0.0 1.6 0.0 37 S s 0.0 0.4 0.1 0.2 0.2 0.3 37 S px 0.2 0.4 0.1 0.1 0.5 0.2 37 S py 0.1 0.0 0.0 0.2 0.0 0.0 37 S dz2 0.0 0.4 0.0 0.2 0.2 0.3 37 S dyz 0.1 0.0 0.0 0.2 0.0 0.0 37 S dx2y2 0.3 0.5 0.2 0.0 0.6 0.1 37 S dxy 0.1 0.0 0.0 0.0 0.1 0.0 38 H s 0.4 0.0 0.1 0.0 0.0 0.0 38 H pz 0.1 0.1 0.0 0.1 1.6 0.3 38 H px 5.3 0.0 1.5 0.4 0.0 0.2 38 H py 0.2 2.6 0.0 0.1 0.3 1.3 324 325 326 327 328 329 2.28660 2.30476 2.31152 2.31259 2.32105 2.33206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.0 0.3 0.1 0.1 0.0 0 C px 0.4 0.0 0.1 0.1 0.2 0.2 0 C py 0.5 0.5 0.0 0.2 0.9 0.1 0 C dz2 0.3 2.1 1.2 0.0 0.8 0.0 0 C dxz 0.0 0.3 0.5 0.1 0.0 0.0 0 C dyz 0.1 0.0 0.2 0.0 0.0 0.2 0 C dx2y2 0.6 0.0 0.0 0.3 0.0 0.0 0 C dxy 0.3 1.8 0.0 2.3 3.9 0.8 1 C s 0.0 0.0 0.1 0.1 0.1 0.0 1 C px 1.1 0.4 0.1 0.0 1.1 0.1 1 C py 1.0 0.0 0.3 0.1 0.2 0.0 1 C dz2 0.0 0.3 0.8 0.5 0.5 0.2 1 C dxz 0.3 0.0 0.3 0.2 0.2 0.0 1 C dyz 1.0 0.5 0.0 0.4 0.0 0.2 1 C dx2y2 0.2 0.4 0.0 0.5 0.6 1.2 1 C dxy 0.1 0.5 0.3 0.0 0.0 0.1 2 C s 0.1 0.0 0.2 0.3 0.2 0.2 2 C pz 0.1 0.0 0.0 0.1 0.0 0.1 2 C px 0.2 0.0 0.4 0.1 0.3 0.3 2 C py 0.7 0.5 0.1 0.1 0.9 0.0 2 C dz2 0.6 0.1 0.4 0.1 1.3 0.4 2 C dxz 0.8 0.0 1.6 1.2 1.6 0.5 2 C dyz 0.0 0.1 0.3 0.0 0.2 0.1 2 C dx2y2 0.1 0.0 0.2 0.0 0.1 0.1 2 C dxy 0.0 0.3 0.1 1.9 1.0 1.1 3 C s 0.4 0.6 0.7 0.3 0.0 0.1 3 C pz 0.0 0.0 0.9 0.2 0.2 0.1 3 C px 0.4 0.1 0.0 0.1 0.0 0.1 3 C py 0.6 0.4 1.3 0.0 1.2 0.1 3 C dz2 0.0 0.4 0.0 0.8 0.1 1.0 3 C dxz 0.0 0.0 0.4 0.0 0.0 0.0 3 C dyz 0.1 0.4 1.8 0.1 0.4 0.0 3 C dx2y2 0.7 0.0 0.0 0.6 0.2 1.1 3 C dxy 0.3 0.0 0.1 0.3 1.5 0.2 4 S s 0.3 0.1 0.0 0.2 0.8 0.0 4 S px 0.1 0.0 0.0 0.0 0.2 0.0 4 S py 0.1 0.3 0.0 0.1 0.2 0.0 4 S dz2 0.1 0.1 0.0 0.1 0.2 0.1 4 S dx2y2 0.1 0.2 0.0 0.0 0.2 0.0 4 S dxy 0.0 0.5 0.1 0.0 0.1 0.0 5 H pz 1.0 0.3 0.1 0.3 0.0 0.0 5 H px 1.7 0.6 0.0 0.1 1.5 0.3 5 H py 1.4 0.0 0.3 0.7 1.7 0.0 6 C s 0.0 0.8 0.1 0.0 0.4 0.2 6 C pz 0.0 0.1 0.0 0.1 0.0 0.0 6 C px 0.6 0.1 0.2 0.0 0.1 0.4 6 C py 0.4 0.1 0.0 0.1 0.3 0.2 6 C dz2 0.7 4.5 1.0 1.5 3.6 0.1 6 C dxz 0.0 3.2 0.0 1.3 0.0 0.3 6 C dyz 0.2 0.7 1.2 0.2 0.6 0.0 6 C dx2y2 1.5 0.7 0.0 0.3 0.2 0.2 6 C dxy 0.4 0.3 0.0 1.6 0.0 0.2 7 C s 0.2 0.0 0.1 0.2 0.1 0.0 7 C px 0.4 0.0 0.4 0.4 0.7 0.2 7 C py 0.4 0.0 0.0 0.1 0.2 0.0 7 C dz2 3.1 0.0 1.6 0.3 2.2 0.2 7 C dxz 0.0 0.0 0.4 0.0 0.8 0.2 7 C dyz 0.4 0.1 2.6 1.1 0.1 0.2 7 C dx2y2 0.3 0.2 2.1 0.5 0.6 0.5 7 C dxy 0.1 0.2 0.3 0.5 0.0 0.1 8 C s 0.1 0.6 0.6 0.5 0.0 0.1 8 C pz 0.1 0.1 0.2 0.2 0.0 0.1 8 C px 0.5 0.5 0.3 0.1 0.7 0.3 8 C py 0.3 0.0 0.3 0.6 1.1 0.2 8 C dz2 0.5 0.3 1.2 0.0 1.0 0.0 8 C dxz 0.2 0.1 0.2 0.0 0.7 0.3 8 C dyz 0.9 0.0 0.9 0.1 0.3 0.4 8 C dx2y2 0.6 0.4 1.4 0.8 0.0 1.2 8 C dxy 0.7 0.8 0.0 0.0 0.2 0.1 9 C s 0.1 0.3 0.0 0.0 0.1 0.0 9 C pz 0.0 0.2 0.1 0.0 0.0 0.0 9 C px 0.0 0.1 0.0 0.1 0.1 0.1 9 C py 0.2 0.5 0.2 0.3 0.4 0.5 9 C dz2 0.3 2.2 0.7 0.0 0.2 0.0 9 C dxz 1.1 0.5 0.1 0.1 1.0 0.0 9 C dyz 0.4 0.6 0.0 0.2 0.7 0.3 9 C dx2y2 0.4 0.1 0.1 0.1 0.6 0.5 9 C dxy 2.7 0.1 0.0 0.2 0.7 0.3 10 C s 0.0 0.1 0.1 0.4 0.7 0.0 10 C pz 0.1 0.0 0.1 0.1 0.1 0.0 10 C px 0.3 0.1 0.2 0.5 0.5 0.1 10 C py 0.4 0.2 0.3 0.0 0.2 0.5 10 C dz2 0.1 0.6 0.0 0.0 4.1 0.2 10 C dxz 0.1 1.2 0.0 0.0 0.0 1.3 10 C dyz 0.6 0.8 0.1 0.9 0.4 0.5 10 C dx2y2 0.6 0.0 0.1 0.1 0.8 0.2 10 C dxy 0.3 0.8 0.1 0.4 0.0 0.5 11 C s 0.1 0.9 0.2 0.1 0.2 0.8 11 C pz 0.0 0.3 0.0 0.1 0.3 0.1 11 C py 0.1 0.4 0.0 0.1 0.0 0.3 11 C dz2 0.9 1.2 0.5 0.0 1.8 0.3 11 C dxz 0.9 2.5 0.3 0.2 0.8 0.9 11 C dyz 1.9 7.4 0.8 0.1 0.5 1.6 11 C dx2y2 4.4 0.3 0.1 0.2 1.2 0.8 11 C dxy 0.2 0.0 0.2 0.1 0.8 1.3 12 C s 1.4 0.8 0.0 0.1 0.2 0.5 12 C pz 0.2 0.1 0.0 0.0 0.0 0.0 12 C px 0.1 0.2 0.1 0.1 0.1 0.1 12 C py 0.0 0.0 0.1 0.0 0.1 0.2 12 C dz2 0.6 0.1 0.0 0.1 0.6 0.3 12 C dxz 0.5 3.3 0.1 0.1 0.4 1.2 12 C dyz 0.1 0.7 0.2 0.0 0.1 0.0 12 C dx2y2 1.7 1.8 0.0 0.0 1.4 0.0 12 C dxy 0.2 3.2 0.0 0.0 0.4 0.0 13 C s 0.3 0.1 0.1 0.3 0.0 0.9 13 C px 0.3 0.2 0.0 0.0 0.2 0.0 13 C py 0.2 1.0 0.1 0.0 0.2 0.0 13 C dz2 0.1 6.9 0.1 0.4 0.2 0.1 13 C dxz 0.7 1.9 0.1 0.7 1.4 1.6 13 C dyz 1.8 0.5 0.6 0.0 4.0 0.0 13 C dx2y2 1.1 0.1 1.2 0.2 0.0 2.7 13 C dxy 0.2 0.8 0.0 0.1 0.1 0.1 14 F s 0.6 3.6 0.8 2.9 0.0 6.1 14 F pz 0.2 0.3 0.1 0.3 0.2 1.2 14 F dz2 0.0 1.4 0.2 0.2 0.0 0.2 14 F dxz 0.1 0.2 0.0 0.1 0.3 0.1 14 F dyz 0.0 0.3 0.0 0.0 0.0 0.1 14 F dxy 0.1 0.0 0.0 0.0 0.0 0.0 15 F s 0.2 0.2 3.4 0.4 1.0 4.9 15 F pz 0.2 0.4 0.3 0.0 0.1 0.1 15 F px 0.1 0.2 0.0 0.0 0.0 0.2 15 F py 0.9 0.4 0.6 0.0 0.0 0.3 15 F dz2 0.0 0.4 0.0 0.0 0.0 0.1 15 F dxz 0.1 0.0 0.0 0.0 0.2 0.1 15 F dyz 0.4 0.0 0.0 0.1 0.1 0.9 15 F dx2y2 0.1 0.3 0.1 0.0 0.0 0.8 15 F dxy 0.8 0.0 0.0 0.0 0.7 0.0 16 F s 0.8 2.0 2.7 0.8 0.9 1.2 16 F pz 0.3 0.1 0.4 0.0 0.2 0.0 16 F px 0.1 0.1 0.0 0.0 0.3 0.0 16 F py 0.4 0.1 0.3 0.0 0.3 0.0 16 F dz2 0.1 0.3 0.0 0.0 0.0 0.1 16 F dxz 0.0 0.2 0.0 0.0 0.0 0.1 16 F dyz 0.0 0.1 0.0 0.0 0.3 0.2 16 F dx2y2 0.0 0.6 0.1 0.0 0.5 0.0 16 F dxy 0.1 0.2 0.0 0.2 0.1 0.3 17 F s 0.3 0.4 0.5 0.4 1.2 3.3 17 F pz 0.3 0.4 0.0 0.0 0.4 0.2 17 F px 0.0 0.3 0.0 0.0 0.0 0.0 17 F py 0.4 1.2 0.2 0.0 0.0 0.0 17 F dz2 0.2 0.0 0.2 0.1 0.1 0.5 17 F dxz 0.0 0.4 0.0 0.0 0.0 0.0 17 F dyz 0.2 0.0 0.0 0.1 0.0 0.2 17 F dx2y2 0.0 0.4 0.0 0.0 0.0 0.0 18 C s 0.0 0.0 0.0 0.1 0.1 0.0 18 C pz 0.0 0.0 0.3 0.2 0.0 0.0 18 C px 0.3 0.1 0.1 0.1 0.1 0.1 18 C py 0.4 0.0 0.1 0.6 0.0 0.0 18 C dz2 0.0 0.0 0.0 0.3 0.0 0.0 18 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 18 C dyz 0.0 0.2 1.1 1.2 0.0 0.0 18 C dx2y2 0.8 0.0 0.1 0.1 0.5 0.0 18 C dxy 0.0 0.0 0.1 0.3 0.0 0.0 19 H pz 0.0 0.1 0.9 0.4 0.0 0.0 19 H px 0.4 0.0 0.3 0.4 0.4 0.1 19 H py 0.5 0.1 0.0 1.1 0.0 0.0 20 H pz 0.0 0.0 0.0 0.4 0.0 0.0 20 H px 0.3 0.2 0.0 0.3 0.0 0.1 20 H py 1.2 0.0 0.1 0.3 0.3 0.0 21 C s 0.0 0.1 0.0 0.1 0.1 0.0 21 C pz 0.1 0.0 0.1 0.1 0.0 0.0 21 C px 0.2 0.0 0.1 0.3 0.2 0.0 21 C py 0.2 0.1 0.0 0.5 0.2 0.4 21 C dz2 0.1 0.1 0.1 0.2 0.0 0.2 21 C dxz 0.4 0.0 0.2 0.1 0.0 0.1 21 C dx2y2 0.4 0.0 0.1 0.6 0.6 0.0 21 C dxy 1.5 0.0 0.1 0.0 0.1 0.6 22 H pz 0.2 0.0 0.1 0.1 0.0 0.1 22 H px 0.4 0.0 0.0 0.3 0.0 0.3 22 H py 1.0 0.1 0.4 1.2 1.1 0.1 23 H pz 0.0 0.0 0.0 0.2 0.1 0.0 23 H px 0.0 0.1 0.3 0.1 0.3 0.1 23 H py 0.3 0.2 0.1 1.0 0.1 0.8 24 H pz 0.4 0.0 0.3 0.4 0.1 0.2 24 H px 0.7 0.2 0.0 0.0 0.0 0.1 24 H py 0.8 0.2 0.0 0.7 0.5 0.9 25 C s 0.1 0.1 0.9 0.0 0.0 0.0 25 C pz 0.1 0.5 2.0 0.1 0.3 0.1 25 C px 0.0 0.0 0.6 0.9 0.1 0.1 25 C py 0.3 0.1 0.2 1.5 0.5 1.2 25 C dz2 0.1 0.1 0.0 1.1 0.5 0.2 25 C dxz 0.3 0.1 0.8 2.6 0.3 0.2 25 C dyz 1.9 0.3 0.4 4.8 0.0 4.8 25 C dx2y2 0.2 0.1 0.2 0.1 0.0 0.7 25 C dxy 0.0 0.0 1.0 4.1 0.2 0.2 26 H s 0.0 0.0 0.0 0.5 0.0 0.1 26 H pz 0.1 0.4 4.4 5.6 0.6 1.4 26 H px 0.1 0.3 0.0 2.6 0.0 0.6 26 H py 0.0 0.0 0.9 1.2 0.6 0.3 27 H s 0.1 0.0 0.0 0.2 0.0 0.2 27 H pz 1.4 1.6 3.2 1.5 1.4 3.7 27 H px 0.0 0.0 0.2 2.6 0.2 0.3 27 H py 0.9 0.0 0.0 0.9 1.2 0.5 28 H s 0.0 0.0 0.2 0.0 0.0 0.1 28 H pz 0.2 0.4 0.9 0.3 0.0 0.9 28 H px 0.2 0.0 1.8 0.1 0.3 1.0 28 H py 0.0 0.3 0.5 2.3 0.2 0.4 29 C pz 0.1 0.2 0.0 0.2 0.3 0.3 29 C px 0.0 0.0 0.4 0.2 0.2 0.5 29 C py 0.2 0.1 0.2 0.3 0.7 0.7 29 C dz2 0.1 0.1 0.7 0.2 0.1 0.6 29 C dxz 0.4 0.1 0.7 0.7 0.3 1.1 29 C dyz 0.4 0.0 0.2 0.6 2.2 1.9 29 C dx2y2 0.0 0.2 0.7 0.0 0.0 0.2 29 C dxy 0.0 0.0 0.2 0.6 0.5 1.1 30 H pz 0.3 1.1 0.4 0.5 3.2 4.1 30 H px 0.0 0.2 0.8 0.3 0.0 0.7 30 H py 0.0 0.1 0.0 0.0 0.1 0.0 31 H pz 0.0 0.1 1.7 0.1 0.3 0.8 31 H px 0.3 0.1 0.3 0.6 0.0 0.2 31 H py 0.1 0.2 0.0 0.0 0.7 1.1 32 H s 0.0 0.0 0.0 0.0 0.1 0.2 32 H pz 0.2 0.2 0.1 0.5 0.1 0.2 32 H px 0.0 0.2 0.6 0.1 1.6 1.3 32 H py 0.4 0.0 0.7 0.6 0.0 0.3 33 H px 0.2 0.1 0.2 0.1 0.0 0.1 33 H py 1.3 0.2 1.4 1.0 0.4 0.1 34 F s 3.9 2.3 0.3 0.0 0.0 1.6 34 F px 0.1 0.2 0.0 0.1 0.0 0.4 34 F py 0.0 0.1 0.3 0.2 0.1 0.6 34 F dxz 0.5 0.5 0.0 0.0 0.0 0.0 34 F dx2y2 0.2 0.3 0.0 0.0 0.0 0.0 34 F dxy 0.0 0.9 0.1 0.1 0.1 0.4 35 F s 3.9 0.0 0.2 0.0 0.7 0.1 35 F pz 1.0 0.0 0.0 0.1 0.0 0.1 35 F py 0.0 0.1 0.0 0.0 0.2 0.1 35 F dz2 0.2 0.1 0.0 0.0 0.1 0.1 35 F dxz 0.0 0.3 0.0 0.0 0.0 0.1 35 F dyz 0.1 0.3 0.0 0.0 0.4 0.1 35 F dxy 0.0 0.1 0.0 0.0 0.1 0.1 36 C s 0.2 0.0 0.0 0.1 0.1 0.0 36 C pz 0.1 0.0 0.8 0.1 0.1 0.0 36 C px 0.1 0.1 0.0 0.4 0.0 0.1 36 C py 1.3 0.0 1.1 0.8 1.6 0.3 36 C dz2 2.0 0.0 0.3 0.3 0.3 0.3 36 C dxz 0.1 0.4 7.1 3.2 0.1 0.4 36 C dyz 0.1 0.0 0.4 0.0 0.0 0.4 36 C dx2y2 0.1 0.1 0.0 0.2 0.0 0.0 36 C dxy 0.1 0.0 0.1 0.3 0.0 0.2 37 S s 0.7 0.1 0.3 0.0 0.2 0.0 37 S px 0.1 0.0 0.2 0.1 0.2 0.1 37 S py 0.3 0.1 0.0 0.0 0.0 0.1 37 S dz2 0.4 0.1 0.2 0.0 0.0 0.0 37 S dx2y2 0.0 0.1 0.3 0.1 0.3 0.4 37 S dxy 0.0 0.1 0.0 0.0 0.0 0.0 38 H pz 0.3 0.1 7.6 2.1 0.3 0.0 38 H px 1.0 0.0 0.2 0.7 0.1 0.2 38 H py 0.7 0.0 0.8 3.4 1.8 1.2 330 331 332 333 334 335 2.34714 2.36567 2.38086 2.38933 2.39120 2.41029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.3 0.0 1.3 0.2 0 C pz 0.1 0.1 0.1 0.0 0.0 0.1 0 C px 0.0 0.1 0.1 0.0 0.3 0.1 0 C py 0.1 0.0 0.1 0.1 0.2 0.0 0 C dz2 0.3 0.1 1.0 0.1 5.9 0.1 0 C dxz 0.0 0.0 0.8 0.0 0.1 0.4 0 C dyz 1.6 4.9 3.4 0.9 0.4 6.6 0 C dx2y2 0.0 0.0 0.0 0.3 3.8 0.0 0 C dxy 0.6 0.2 0.4 0.6 0.0 0.0 1 C s 0.1 0.1 0.1 0.1 0.3 0.0 1 C px 0.0 0.1 0.1 0.1 0.4 0.2 1 C py 0.1 0.0 0.2 0.2 0.2 0.1 1 C dz2 0.0 0.6 1.2 1.4 4.2 0.2 1 C dxz 1.5 1.6 0.8 0.2 0.2 0.5 1 C dyz 3.6 3.0 0.0 0.5 0.0 0.4 1 C dx2y2 0.1 0.0 0.1 0.1 0.5 0.1 1 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 2 C s 0.0 0.0 0.8 0.0 0.6 0.0 2 C px 0.0 0.1 0.1 0.1 0.1 0.0 2 C py 0.6 0.0 0.7 0.3 0.1 0.1 2 C dz2 0.0 0.1 0.8 0.0 0.5 0.1 2 C dxz 1.7 0.6 0.1 0.1 0.0 0.8 2 C dyz 0.4 0.4 0.0 0.1 0.1 0.4 2 C dx2y2 0.0 0.0 0.3 0.0 0.1 0.0 2 C dxy 1.0 0.0 0.2 0.1 0.0 0.0 3 C s 0.1 0.2 0.1 0.0 0.1 0.3 3 C pz 0.7 0.2 0.2 0.0 0.0 0.0 3 C px 0.2 0.2 0.3 0.0 0.0 0.0 3 C py 0.3 0.3 0.0 0.6 0.1 0.1 3 C dz2 0.7 0.1 0.0 0.0 0.0 0.2 3 C dxz 0.4 0.0 0.6 0.2 0.1 0.1 3 C dyz 0.1 0.0 0.1 0.1 0.0 0.3 3 C dx2y2 0.4 1.8 0.3 0.0 0.0 0.1 3 C dxy 0.0 0.5 2.6 0.1 0.1 0.1 4 S s 0.0 0.1 0.6 0.0 0.2 0.0 4 S px 0.0 0.0 0.2 0.0 0.1 0.0 4 S dz2 0.1 0.0 0.3 0.0 0.1 0.0 4 S dxz 0.0 0.1 0.0 0.0 0.0 0.1 4 S dyz 0.1 0.0 0.1 0.0 0.0 0.1 4 S dxy 0.0 0.1 0.1 0.0 0.2 0.0 5 H pz 2.5 2.2 0.1 0.2 0.1 0.0 5 H px 0.4 0.0 0.4 0.3 0.9 0.1 5 H py 0.2 0.2 0.0 0.1 1.8 0.1 6 C s 0.0 0.0 0.0 0.2 0.2 0.0 6 C px 0.0 0.0 0.1 0.2 0.0 0.1 6 C py 0.3 0.1 0.0 0.0 0.0 0.3 6 C dz2 0.4 0.3 0.2 0.1 0.1 2.3 6 C dxz 1.5 0.4 0.0 0.1 0.2 0.0 6 C dyz 3.2 0.0 0.7 0.1 0.1 2.1 6 C dx2y2 0.1 0.0 0.5 0.0 0.0 0.5 6 C dxy 0.0 0.1 0.3 0.1 0.5 0.1 7 C s 0.1 0.1 0.0 0.0 0.1 0.6 7 C pz 0.0 0.0 0.0 0.3 0.0 0.0 7 C py 0.0 0.0 0.1 0.0 0.0 0.3 7 C dz2 1.5 1.1 0.1 0.7 0.5 3.3 7 C dxz 0.4 0.4 2.0 13.6 1.1 3.6 7 C dyz 0.1 0.1 0.0 2.1 0.0 0.1 7 C dx2y2 0.0 0.0 0.0 0.2 0.3 0.0 7 C dxy 0.0 0.0 0.0 0.4 0.5 0.6 8 C s 0.0 0.3 0.3 0.0 0.2 0.1 8 C pz 0.0 0.3 0.0 0.1 0.1 0.1 8 C px 0.0 0.0 0.3 0.3 0.0 0.1 8 C py 0.0 0.1 0.0 0.0 0.1 0.9 8 C dz2 0.3 0.2 1.1 0.1 0.1 0.0 8 C dxz 0.0 0.2 0.1 0.0 0.0 1.3 8 C dyz 0.1 0.2 0.0 0.7 0.4 0.3 8 C dx2y2 0.0 0.0 0.1 0.5 0.1 0.1 8 C dxy 0.0 0.0 0.3 0.1 0.0 0.1 9 C s 0.1 0.3 0.4 0.0 0.3 0.1 9 C pz 0.2 0.1 0.0 0.0 0.0 0.0 9 C px 0.0 0.1 0.1 0.0 0.2 0.0 9 C py 0.0 0.0 0.0 0.2 0.4 0.2 9 C dz2 0.0 0.7 1.7 0.0 0.0 0.4 9 C dxz 0.0 0.5 0.6 0.8 0.0 0.6 9 C dyz 1.1 0.2 0.2 0.0 0.1 0.6 9 C dx2y2 0.1 0.0 0.5 0.6 0.1 0.8 9 C dxy 0.0 0.1 0.2 0.2 0.0 0.0 10 C s 0.1 0.1 0.0 0.0 0.1 0.0 10 C pz 0.0 0.1 0.1 0.0 0.0 0.0 10 C px 0.5 0.0 0.4 0.2 0.1 0.0 10 C py 0.0 0.1 0.3 0.0 0.7 0.4 10 C dz2 0.0 0.1 0.3 0.0 0.0 0.0 10 C dxz 1.0 2.9 0.3 0.0 0.1 1.2 10 C dyz 0.2 2.1 1.5 0.0 0.2 0.3 10 C dx2y2 0.0 0.4 1.7 0.6 0.0 0.3 11 C s 1.8 0.3 0.3 0.0 0.3 0.1 11 C pz 0.0 0.5 0.1 0.0 0.0 0.3 11 C py 0.1 0.1 0.3 0.1 0.1 0.2 11 C dz2 2.1 0.3 1.3 0.0 0.1 0.7 11 C dxz 0.6 0.1 0.1 0.5 0.1 0.1 11 C dyz 0.4 0.0 0.1 0.4 0.1 0.2 11 C dx2y2 0.0 0.6 0.6 0.0 0.6 0.0 11 C dxy 0.0 0.0 0.4 0.1 0.0 0.0 12 C s 0.5 0.1 0.3 0.1 0.5 0.1 12 C pz 0.0 0.3 0.1 0.1 0.1 0.5 12 C px 0.0 0.3 0.2 0.1 0.2 0.3 12 C py 0.1 0.0 0.1 0.0 0.0 0.0 12 C dz2 0.4 3.9 1.0 0.9 0.0 2.3 12 C dxz 0.3 0.5 0.1 0.7 0.1 1.3 12 C dyz 0.2 0.1 0.1 0.0 0.0 0.0 12 C dx2y2 0.4 2.5 0.2 0.3 0.1 2.0 12 C dxy 0.3 0.1 0.3 0.0 0.1 0.0 13 C s 0.1 0.2 0.5 0.2 2.1 0.3 13 C pz 0.1 0.7 1.7 0.1 0.0 0.0 13 C px 0.1 0.0 0.4 0.1 0.1 0.0 13 C py 0.2 0.0 0.5 0.2 0.0 0.0 13 C dz2 0.2 0.0 1.9 0.0 0.1 0.0 13 C dxz 0.1 2.0 0.3 0.0 0.0 0.2 13 C dyz 0.6 0.1 9.9 0.1 0.2 0.1 13 C dx2y2 0.0 0.2 0.0 0.0 1.8 0.0 13 C dxy 0.3 0.4 0.1 0.2 0.1 0.0 14 F s 2.1 1.6 3.9 0.2 2.2 0.9 14 F pz 0.3 0.3 0.8 0.0 0.1 0.1 14 F px 0.0 0.3 0.2 0.0 0.1 0.0 14 F py 0.1 0.1 0.3 0.1 0.1 0.0 14 F dz2 0.6 0.0 0.1 0.1 0.1 0.2 14 F dxz 0.1 0.1 0.0 0.0 0.1 0.1 14 F dyz 0.0 0.0 0.1 0.0 0.0 0.0 14 F dxy 0.1 0.2 0.1 0.0 0.0 0.1 15 F s 10.9 6.0 0.0 0.0 0.6 1.4 15 F pz 0.2 0.0 0.0 0.0 0.0 0.0 15 F px 0.0 0.0 0.1 0.0 0.1 0.1 15 F py 1.5 0.3 0.0 0.0 0.1 0.0 15 F dz2 0.1 0.3 0.0 0.1 0.0 0.1 15 F dyz 0.1 0.1 0.0 0.0 0.1 0.1 15 F dx2y2 0.8 0.2 0.0 0.1 0.1 0.0 15 F dxy 0.1 0.7 0.0 0.0 0.0 0.2 16 F s 0.2 2.9 10.4 3.0 5.9 1.7 16 F pz 0.2 0.0 0.4 0.0 0.2 0.1 16 F py 0.0 0.2 0.3 0.1 0.4 0.2 16 F dz2 0.2 0.1 0.0 0.0 0.1 0.1 16 F dxz 0.0 0.2 0.1 0.0 0.0 0.0 16 F dyz 0.0 0.1 2.5 0.3 0.7 0.1 16 F dx2y2 0.1 0.1 0.5 0.2 0.2 0.2 16 F dxy 0.0 0.6 0.3 0.0 0.0 0.2 17 F s 1.0 2.0 0.3 0.5 8.8 1.9 17 F pz 0.2 0.1 1.4 0.1 0.3 0.1 17 F px 0.0 0.1 0.1 0.1 0.1 0.2 17 F py 0.1 0.1 0.1 0.1 0.1 0.0 17 F dz2 0.5 0.0 0.3 0.0 0.5 0.1 17 F dxz 0.0 0.5 0.3 0.0 0.3 0.2 17 F dyz 0.0 0.0 0.2 0.0 0.2 0.0 17 F dxy 0.0 0.4 0.1 0.0 0.0 0.1 18 C pz 0.1 0.3 0.2 5.2 0.4 0.2 18 C px 0.0 0.0 0.0 0.1 0.1 0.1 18 C py 0.0 0.0 0.0 0.0 0.1 0.9 18 C dz2 0.2 0.2 0.0 0.8 0.2 0.8 18 C dxz 0.0 0.0 0.0 0.6 0.1 0.0 18 C dyz 0.2 0.5 0.5 9.9 0.6 1.3 18 C dx2y2 0.1 0.0 0.0 0.1 0.1 0.1 18 C dxy 0.1 0.0 0.0 0.0 0.4 1.1 19 H pz 0.1 0.4 0.1 6.8 0.6 0.1 19 H py 0.2 0.1 0.1 0.0 0.4 2.0 20 H s 0.0 0.0 0.0 0.4 0.0 0.1 20 H pz 0.0 0.0 0.1 0.2 0.0 1.4 20 H px 0.0 0.0 0.1 0.8 0.1 0.5 20 H py 0.5 0.7 0.1 8.0 1.2 0.0 21 C pz 0.9 2.1 0.9 0.4 0.0 1.7 21 C px 0.0 0.1 0.0 0.0 2.0 0.2 21 C py 0.1 0.1 0.1 0.2 0.4 0.0 21 C dz2 0.0 0.0 0.1 0.2 6.3 0.0 21 C dxz 2.2 4.5 1.8 0.8 0.2 2.9 21 C dyz 0.3 0.7 0.4 0.0 0.2 0.3 21 C dx2y2 0.0 0.0 0.1 0.2 1.3 0.2 21 C dxy 0.1 0.6 0.2 0.6 0.2 0.2 22 H pz 1.3 3.0 1.1 0.6 0.0 2.1 22 H px 0.1 0.1 0.0 0.3 1.3 0.0 22 H py 0.0 0.3 0.0 0.0 3.6 0.4 23 H s 0.1 0.2 0.1 0.0 0.1 0.2 23 H pz 0.1 0.5 0.1 0.0 4.1 0.7 23 H px 1.3 3.2 1.7 0.6 0.3 1.8 23 H py 0.8 1.2 0.0 0.7 0.3 0.2 24 H s 0.1 0.1 0.1 0.0 0.0 0.1 24 H pz 0.3 0.1 0.4 0.3 3.3 0.0 24 H px 1.4 3.0 0.8 0.5 1.2 2.7 24 H py 0.0 0.0 0.4 0.2 0.7 0.1 25 C pz 0.2 0.1 0.4 0.1 0.0 0.0 25 C px 0.0 0.2 0.1 0.4 0.0 0.9 25 C py 0.3 0.0 0.2 0.1 0.2 0.0 25 C dz2 0.0 0.2 0.3 0.0 0.1 0.0 25 C dxz 0.0 0.0 0.0 1.0 0.0 1.0 25 C dyz 1.4 0.0 0.0 0.1 0.3 0.0 25 C dx2y2 0.1 0.0 0.0 0.0 0.2 1.0 25 C dxy 0.2 0.6 0.1 0.5 0.2 0.8 26 H pz 1.2 0.2 0.8 0.7 0.1 0.3 26 H px 0.2 0.0 0.2 0.1 0.2 0.0 26 H py 0.0 0.4 0.0 0.3 0.0 1.0 27 H pz 0.6 0.0 0.5 0.1 0.3 0.3 27 H px 0.0 0.1 0.0 0.4 0.0 1.4 27 H py 0.3 0.0 0.5 0.0 0.0 0.1 28 H s 0.0 0.0 0.0 0.0 0.0 0.1 28 H pz 0.8 0.1 1.1 0.1 0.0 0.8 28 H px 0.0 0.4 0.0 0.1 0.1 0.8 28 H py 0.3 0.2 0.4 0.9 0.4 0.4 29 C s 0.1 0.0 0.1 0.0 0.1 0.0 29 C pz 0.1 0.1 0.0 0.1 0.1 0.1 29 C px 0.7 0.1 0.1 0.1 0.0 0.0 29 C py 0.2 0.0 0.0 0.1 0.0 0.2 29 C dz2 0.0 0.8 0.0 0.0 0.0 0.3 29 C dxz 1.7 0.4 0.0 0.0 0.0 0.0 29 C dyz 0.3 0.6 0.0 0.0 0.0 0.1 29 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.4 29 C dxy 1.1 0.1 0.6 0.1 0.2 0.0 30 H pz 0.0 0.0 0.0 0.0 0.0 0.7 30 H px 0.9 0.0 0.3 0.2 0.1 0.0 30 H py 0.7 0.6 0.0 0.1 0.0 0.0 31 H s 0.1 0.0 0.0 0.0 0.0 0.0 31 H pz 2.0 0.4 0.1 0.2 0.0 0.0 31 H px 0.4 0.0 0.0 0.0 0.0 0.4 31 H py 0.7 0.0 0.1 0.0 0.0 0.0 32 H pz 0.0 0.1 0.0 0.1 0.2 0.1 32 H px 0.0 0.1 0.0 0.0 0.2 0.4 32 H py 0.8 0.2 0.3 0.1 0.0 0.1 33 H s 0.0 0.0 0.0 0.4 0.0 0.0 33 H pz 0.1 0.2 0.1 1.9 0.3 0.1 33 H px 0.0 0.1 0.0 0.4 0.6 0.3 33 H py 0.0 0.1 0.5 5.7 0.1 2.8 34 F s 3.1 4.5 1.0 0.1 1.1 0.3 34 F pz 0.0 0.1 0.0 0.1 0.0 0.2 34 F px 0.1 0.3 0.2 0.3 0.1 0.6 34 F py 0.4 0.0 0.0 0.0 0.0 0.0 34 F dz2 0.0 0.3 0.0 0.0 0.3 0.1 34 F dxz 0.6 1.1 0.0 0.0 0.1 0.1 34 F dx2y2 0.0 0.4 0.0 0.0 0.1 0.3 34 F dxy 0.7 0.3 0.1 0.0 0.1 0.0 35 F s 6.2 0.3 2.3 0.1 2.4 2.3 35 F pz 0.9 0.9 0.7 0.2 0.1 0.2 35 F py 0.0 0.0 0.2 0.0 0.0 0.0 35 F dz2 0.4 0.1 0.1 0.1 0.1 0.7 35 F dxz 0.0 0.0 0.1 0.0 0.1 0.0 35 F dyz 0.0 0.0 0.4 0.0 0.0 0.1 35 F dx2y2 0.1 0.1 0.1 0.0 0.1 0.0 35 F dxy 0.0 0.0 0.3 0.0 0.1 0.1 36 C s 0.1 0.0 0.0 0.0 0.0 0.1 36 C px 0.2 0.0 0.1 0.0 0.1 0.2 36 C py 0.0 0.1 0.0 0.1 0.0 0.1 36 C dz2 0.0 0.1 0.1 0.1 0.3 0.0 36 C dxz 0.0 0.5 0.0 2.3 0.0 0.0 36 C dyz 0.2 0.0 0.3 1.1 0.3 1.1 36 C dx2y2 0.1 0.0 0.1 0.3 0.3 1.1 36 C dxy 0.0 0.0 0.0 0.1 0.1 0.0 37 S s 0.0 0.1 0.0 0.0 0.0 0.0 37 S py 0.1 0.0 0.0 0.0 0.0 0.1 37 S dxz 0.0 0.0 0.0 0.3 0.0 0.1 37 S dx2y2 0.2 0.0 0.0 0.0 0.0 0.3 37 S dxy 0.0 0.0 0.0 0.0 0.1 0.1 38 H pz 0.0 0.2 0.1 1.3 0.0 0.0 38 H px 0.3 0.0 0.0 0.0 0.5 1.4 38 H py 0.0 0.1 0.0 0.3 0.1 0.1 336 337 338 339 340 341 2.42336 2.42961 2.43279 2.44794 2.46844 2.48444 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.6 0.3 0.5 0.1 0.5 0 C px 0.1 0.3 0.1 0.1 0.1 0.1 0 C py 0.1 0.2 0.0 0.0 0.0 0.1 0 C dz2 0.0 3.5 1.0 0.7 0.1 0.5 0 C dxz 0.7 0.0 0.1 0.8 0.8 0.2 0 C dyz 0.7 2.7 0.2 1.8 0.2 0.1 0 C dx2y2 0.6 0.2 0.5 1.6 0.1 2.6 0 C dxy 0.0 0.1 1.0 0.1 0.4 2.8 1 C s 0.1 0.3 0.1 0.4 0.0 0.2 1 C px 0.1 0.1 0.1 0.2 0.2 0.3 1 C py 0.0 0.3 0.3 0.0 0.0 0.3 1 C dz2 0.6 1.8 0.1 1.3 0.0 0.2 1 C dxz 0.4 0.0 0.1 0.2 0.7 0.1 1 C dyz 1.2 0.9 0.3 1.9 0.4 0.2 1 C dx2y2 0.2 0.2 0.2 0.1 0.8 1.7 1 C dxy 0.1 0.5 0.4 0.0 0.0 0.3 2 C s 0.2 0.1 0.1 0.2 0.3 0.2 2 C pz 0.2 0.1 0.1 0.2 0.1 0.0 2 C px 0.1 0.1 1.0 1.0 0.1 0.8 2 C py 0.2 0.4 0.3 0.1 0.0 0.5 2 C dz2 0.0 0.6 0.2 0.2 0.5 0.0 2 C dxz 0.0 0.4 0.8 0.1 1.3 0.3 2 C dx2y2 0.0 0.2 0.0 0.8 0.0 0.9 2 C dxy 0.0 0.0 0.0 0.5 0.1 0.0 3 C s 0.1 0.1 0.1 0.3 0.1 0.0 3 C pz 0.4 0.1 0.3 0.2 0.0 0.0 3 C px 0.9 0.3 0.0 0.1 0.1 0.3 3 C py 0.6 1.0 0.1 0.3 0.1 0.1 3 C dz2 0.3 0.1 1.4 0.2 4.8 0.0 3 C dxz 1.4 0.6 0.4 2.4 3.3 0.0 3 C dyz 1.0 0.4 0.6 0.1 0.0 0.3 3 C dx2y2 0.6 5.2 2.4 0.5 0.0 0.1 3 C dxy 4.0 0.9 0.0 0.0 2.9 1.6 4 S s 0.4 0.0 0.0 0.2 0.6 0.1 4 S pz 0.0 0.0 0.0 0.0 0.1 0.0 4 S px 0.2 0.0 0.0 0.1 0.2 0.0 4 S py 0.2 0.2 0.0 0.0 0.4 0.3 4 S dxz 0.1 0.0 0.0 0.0 0.2 0.0 4 S dyz 0.0 0.2 0.1 0.1 0.1 0.0 4 S dx2y2 0.1 0.0 0.1 0.0 0.1 0.0 4 S dxy 0.3 0.3 0.0 0.0 0.6 0.5 5 H pz 0.1 0.4 0.1 0.3 0.0 0.0 5 H px 0.0 0.5 0.1 0.1 0.4 0.1 5 H py 0.0 0.5 1.0 0.4 0.6 0.2 6 C s 0.1 0.1 0.4 0.1 0.2 0.2 6 C pz 0.1 0.0 0.1 0.0 0.0 0.0 6 C px 0.2 0.0 0.1 0.7 0.0 1.9 6 C py 0.4 0.0 0.0 0.1 0.0 0.3 6 C dz2 0.1 1.6 0.9 0.4 1.6 0.4 6 C dxz 1.3 0.0 0.1 2.7 0.5 0.5 6 C dyz 0.0 0.1 2.5 0.2 0.3 0.0 6 C dx2y2 0.0 0.2 0.3 0.8 0.0 1.2 6 C dxy 1.1 0.1 0.1 0.2 0.1 3.4 7 C s 1.2 0.3 0.6 0.1 0.6 0.4 7 C py 0.3 0.3 0.4 0.1 0.1 0.7 7 C dz2 2.6 0.1 0.8 0.0 1.9 2.7 7 C dxz 0.0 0.2 0.2 1.0 0.5 0.1 7 C dyz 0.0 0.0 0.0 0.0 0.1 0.0 7 C dx2y2 0.9 0.0 1.7 1.5 2.3 3.9 7 C dxy 1.1 3.0 1.0 0.0 0.3 0.3 8 C s 0.3 0.5 0.0 0.1 0.7 0.1 8 C pz 0.2 0.1 0.3 0.0 1.0 0.2 8 C px 0.9 0.1 0.1 0.1 0.0 0.2 8 C py 0.2 0.0 0.0 0.5 0.7 0.1 8 C dz2 1.1 0.0 0.6 0.1 0.1 0.0 8 C dxz 0.8 0.6 1.3 0.7 0.6 0.0 8 C dyz 0.0 0.9 0.0 0.1 0.0 0.1 8 C dx2y2 0.4 0.2 0.5 0.4 0.4 0.3 8 C dxy 1.5 0.1 0.0 0.5 1.8 0.1 9 C s 0.2 0.4 0.1 0.7 0.1 0.3 9 C pz 0.1 0.0 0.1 0.1 0.0 0.1 9 C px 1.3 0.2 0.1 0.3 0.4 0.2 9 C py 0.2 0.2 0.0 0.7 0.0 0.4 9 C dz2 0.3 0.0 0.2 1.3 0.0 1.5 9 C dxz 0.0 0.1 0.0 0.3 0.2 0.0 9 C dyz 0.9 1.4 2.1 0.2 0.3 0.0 9 C dx2y2 0.2 0.1 0.1 0.0 0.1 1.4 9 C dxy 0.1 0.0 0.9 0.3 0.2 0.6 10 C s 0.1 0.1 0.0 0.4 0.1 0.5 10 C px 0.0 0.3 0.0 0.1 0.4 0.2 10 C py 0.4 0.1 0.1 0.7 0.0 0.4 10 C dz2 0.2 0.6 0.4 1.4 0.2 0.0 10 C dxz 2.1 0.7 0.1 1.5 0.0 0.0 10 C dyz 0.4 0.1 2.7 1.2 0.0 0.1 10 C dx2y2 0.1 0.2 0.7 0.0 0.0 0.1 10 C dxy 0.0 0.0 0.2 1.2 0.0 0.0 11 C s 0.0 0.8 0.4 0.1 0.0 0.3 11 C pz 0.1 0.2 0.4 0.0 0.1 0.2 11 C px 0.0 0.2 0.0 0.3 0.0 0.0 11 C py 0.1 0.0 0.0 0.2 0.0 0.4 11 C dz2 0.3 0.7 2.7 0.1 0.8 1.6 11 C dxz 0.0 0.1 0.8 0.0 0.1 0.6 11 C dyz 0.5 0.0 0.1 0.1 0.0 0.0 11 C dx2y2 0.0 0.1 0.2 2.3 0.2 2.9 11 C dxy 0.0 0.9 0.7 0.1 0.0 1.0 12 C s 0.1 0.1 0.2 0.7 0.0 0.4 12 C pz 0.5 0.1 0.4 0.3 0.4 0.1 12 C px 0.3 0.2 0.4 0.4 0.0 0.5 12 C dz2 4.1 0.2 0.1 0.2 1.1 0.0 12 C dxz 0.3 0.0 0.7 0.8 0.0 2.2 12 C dyz 0.0 0.1 0.0 0.1 0.0 0.2 12 C dx2y2 2.3 0.0 0.0 0.2 0.4 0.0 12 C dxy 0.1 0.0 0.3 0.4 0.2 0.7 13 C s 0.1 0.1 0.7 1.3 0.0 0.1 13 C pz 0.2 0.2 0.0 0.0 0.4 0.0 13 C px 0.1 0.0 0.0 0.1 0.0 0.1 13 C dz2 0.0 0.2 0.4 0.2 0.3 0.8 13 C dxz 0.4 0.4 0.0 0.1 0.2 0.1 13 C dyz 0.0 0.0 0.3 2.2 0.6 0.3 13 C dx2y2 0.2 0.0 1.0 1.9 0.0 0.1 13 C dxy 0.2 0.2 0.2 0.1 0.0 0.0 14 F s 1.9 0.2 1.0 3.9 0.1 0.1 14 F pz 0.3 0.1 0.8 0.4 0.1 0.3 14 F px 0.3 0.0 0.1 0.0 0.0 0.0 14 F py 0.0 0.0 0.1 0.3 0.0 0.0 14 F dz2 0.1 0.0 0.0 0.2 0.2 0.2 14 F dxz 0.1 0.1 0.0 0.1 0.0 0.0 14 F dyz 0.1 0.0 0.0 0.1 0.2 0.1 15 F s 0.3 2.2 2.3 0.1 0.4 0.2 15 F pz 0.0 0.0 0.1 0.0 0.0 0.1 15 F px 0.0 0.0 0.0 0.1 0.0 0.0 15 F py 0.0 0.1 0.1 0.0 0.0 0.3 15 F dz2 0.2 0.0 0.0 0.0 0.0 0.1 15 F dyz 0.0 0.3 0.8 0.1 0.2 0.7 15 F dx2y2 0.0 0.1 0.2 0.0 0.1 0.0 15 F dxy 0.2 0.0 0.0 0.0 0.0 0.1 16 F s 0.5 2.1 1.4 3.5 0.9 0.3 16 F pz 0.0 0.0 0.0 0.2 0.0 0.0 16 F py 0.0 0.1 0.1 0.4 0.0 0.0 16 F dz2 0.1 0.0 0.1 0.2 0.0 0.0 16 F dyz 0.0 0.2 0.2 0.2 0.3 0.0 16 F dx2y2 0.0 0.4 0.0 0.0 0.0 0.1 16 F dxy 0.1 0.0 0.0 0.0 0.0 0.0 17 F s 0.8 1.2 1.5 6.1 0.7 0.5 17 F pz 0.1 0.1 0.1 0.2 0.1 0.1 17 F py 0.0 0.0 0.1 0.2 0.0 0.0 17 F dz2 0.0 0.1 0.2 0.8 0.1 0.2 17 F dxz 0.2 0.0 0.0 0.4 0.1 0.1 17 F dyz 0.0 0.2 0.0 0.1 0.1 0.1 17 F dxy 0.1 0.0 0.1 0.0 0.0 0.0 18 C pz 0.1 0.0 0.0 0.2 0.0 0.2 18 C px 0.2 0.0 0.3 0.3 0.6 1.4 18 C py 1.0 1.2 0.8 0.1 0.0 0.0 18 C dz2 3.4 2.6 3.3 0.7 0.7 0.5 18 C dxz 0.2 0.1 0.1 0.1 0.0 0.5 18 C dyz 0.0 0.2 0.1 0.3 0.0 0.0 18 C dx2y2 0.1 0.0 0.1 0.2 0.3 1.0 18 C dxy 0.5 1.8 0.2 0.2 1.8 2.1 19 H s 0.0 0.0 0.1 0.0 0.0 0.2 19 H pz 0.3 0.0 0.0 0.3 0.0 0.4 19 H px 0.8 0.7 0.9 0.3 0.5 1.2 19 H py 1.3 1.7 0.6 0.0 0.3 0.9 20 H pz 1.9 2.4 2.2 0.6 0.3 0.3 20 H px 0.2 0.1 0.2 0.3 1.6 1.7 20 H py 0.4 0.2 0.1 0.2 0.0 0.6 21 C pz 0.1 0.4 0.0 0.4 0.1 0.0 21 C px 0.3 0.0 0.3 0.6 0.0 1.0 21 C py 0.0 0.3 0.5 0.0 0.2 0.3 21 C dz2 0.7 0.0 0.9 2.2 0.0 3.0 21 C dxz 0.1 0.9 0.0 0.4 0.2 0.0 21 C dyz 0.2 0.0 0.1 0.0 0.1 0.0 21 C dx2y2 0.1 0.0 0.7 0.2 0.1 0.3 21 C dxy 0.0 0.3 1.0 0.0 0.3 0.6 22 H s 0.0 0.0 0.0 0.0 0.0 0.1 22 H pz 0.0 0.6 0.0 0.5 0.3 0.0 22 H px 0.0 0.7 1.1 0.1 0.3 0.3 22 H py 0.5 0.0 0.6 0.8 0.0 0.7 23 H pz 0.7 0.2 0.8 0.7 0.0 1.3 23 H px 0.0 0.3 0.0 1.3 0.2 1.1 23 H py 0.0 0.3 0.9 0.1 0.7 0.6 24 H s 0.0 0.0 0.0 0.1 0.0 0.1 24 H pz 0.3 0.1 0.4 1.9 0.0 1.9 24 H px 0.3 1.0 0.1 0.0 0.0 0.7 24 H py 0.1 0.7 1.4 0.0 0.3 0.6 25 C s 0.0 0.0 0.1 0.0 0.1 0.0 25 C pz 0.1 0.1 0.4 0.0 0.2 0.0 25 C px 1.2 0.4 0.6 0.2 0.3 0.0 25 C py 0.0 0.2 0.0 0.2 0.2 0.1 25 C dz2 0.1 0.1 0.0 0.0 0.6 0.0 25 C dxz 1.1 0.3 0.1 0.2 0.0 0.0 25 C dyz 0.0 0.5 0.0 0.2 0.4 0.0 25 C dx2y2 0.1 0.2 0.2 0.1 0.2 0.2 25 C dxy 1.2 0.2 0.8 0.1 0.4 0.0 26 H pz 0.0 0.1 0.2 0.1 0.3 0.0 26 H px 0.2 0.1 0.1 0.2 0.2 0.0 26 H py 1.4 0.6 0.7 0.3 0.4 0.1 27 H pz 0.0 0.1 0.2 0.0 0.0 0.0 27 H px 1.0 0.4 1.0 0.1 0.3 0.1 27 H py 0.4 0.2 0.3 0.5 1.2 0.0 28 H pz 1.4 0.8 1.1 0.1 0.6 0.0 28 H px 0.3 0.2 0.1 0.3 0.0 0.0 28 H py 1.2 0.0 0.4 0.0 0.0 0.0 29 C s 0.1 0.0 0.0 0.0 0.3 0.1 29 C pz 0.0 0.4 0.8 0.3 2.6 0.0 29 C px 1.6 1.0 0.1 0.4 0.7 0.1 29 C py 0.0 0.7 0.2 0.2 0.1 0.1 29 C dz2 0.1 0.3 0.3 0.2 3.6 0.0 29 C dxz 0.8 0.5 0.1 0.3 0.0 0.4 29 C dyz 0.1 2.0 0.8 0.5 0.6 0.0 29 C dx2y2 0.0 0.6 0.0 0.0 0.0 0.1 29 C dxy 1.5 1.1 0.7 0.9 1.9 0.0 30 H s 0.0 0.2 0.1 0.1 0.1 0.0 30 H pz 0.1 0.1 0.1 0.0 2.0 0.0 30 H px 1.5 0.9 0.4 1.5 2.1 0.1 30 H py 0.0 1.6 1.0 0.7 2.7 0.0 31 H s 0.1 0.2 0.0 0.0 0.1 0.0 31 H pz 0.4 2.7 1.6 0.1 3.5 0.4 31 H px 0.3 0.8 0.0 0.0 1.2 0.1 31 H py 2.3 0.1 0.5 0.7 0.9 0.0 32 H s 0.1 0.0 0.0 0.1 0.0 0.0 32 H pz 0.4 0.2 2.2 1.2 6.0 0.0 32 H px 0.4 0.0 0.1 0.1 0.8 0.0 32 H py 1.4 2.5 0.0 0.1 0.8 0.3 33 H pz 2.3 1.8 1.9 0.2 0.2 0.3 33 H px 0.0 0.2 0.1 0.9 1.2 3.5 33 H py 0.3 0.6 0.4 0.3 0.0 0.0 34 F s 0.4 1.0 2.6 1.5 0.3 0.1 34 F pz 0.2 0.0 0.0 0.0 0.1 0.0 34 F px 0.5 0.0 0.1 0.1 0.0 0.2 34 F dz2 0.0 0.0 0.5 0.5 0.0 0.2 34 F dxz 0.6 0.0 0.0 0.1 0.1 0.1 34 F dx2y2 0.2 0.1 0.5 0.4 0.1 0.1 34 F dxy 0.0 0.0 0.0 0.1 0.0 0.3 35 F s 0.6 0.2 0.5 0.4 0.7 2.2 35 F pz 0.6 0.0 0.1 0.1 0.1 0.1 35 F dz2 0.5 0.0 0.1 0.0 0.4 0.2 35 F dxz 0.0 0.0 0.1 0.2 0.0 0.1 35 F dx2y2 0.0 0.1 0.1 0.0 0.0 0.0 36 C s 0.5 0.7 0.4 0.3 0.1 0.1 36 C px 0.2 0.6 0.2 0.0 0.5 0.3 36 C py 0.5 0.1 0.1 0.0 0.9 0.4 36 C dz2 1.0 3.3 2.4 1.2 0.1 1.5 36 C dxz 0.0 0.2 0.1 0.0 0.2 0.1 36 C dyz 0.2 0.3 0.2 0.3 0.7 0.0 36 C dx2y2 0.0 0.0 0.2 0.3 0.4 3.9 36 C dxy 0.5 0.3 0.6 0.1 0.2 1.4 37 S s 0.0 0.1 0.2 0.1 0.2 0.0 37 S px 0.1 0.0 0.1 0.0 0.1 0.0 37 S py 0.0 0.0 0.1 0.1 0.0 0.1 37 S dz2 0.0 0.0 0.2 0.1 0.1 0.0 37 S dx2y2 0.2 0.0 0.0 0.0 0.1 0.0 38 H pz 0.0 0.1 0.1 0.0 0.2 0.0 38 H px 1.3 1.5 1.0 0.2 0.1 1.0 38 H py 0.1 0.1 0.1 0.1 1.3 0.8 342 343 344 345 346 347 2.49746 2.50504 2.50784 2.51487 2.53580 2.54433 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.1 0.1 0.4 0.6 0.5 0 C px 0.1 0.1 0.0 0.4 0.1 0.2 0 C py 0.0 0.2 0.0 0.2 0.2 0.2 0 C dz2 0.0 0.5 0.3 1.6 1.9 2.3 0 C dxz 0.4 0.8 0.2 1.8 0.9 0.2 0 C dyz 0.5 0.0 0.3 0.0 0.0 0.0 0 C dx2y2 0.5 0.5 0.0 1.6 0.3 0.2 0 C dxy 0.8 0.2 0.8 0.2 1.6 0.1 1 C s 0.1 0.0 0.0 0.2 0.0 0.0 1 C px 0.0 0.1 0.0 0.5 0.3 0.2 1 C py 0.0 0.6 0.2 0.5 1.1 0.4 1 C dz2 0.3 0.3 0.0 0.8 0.2 0.2 1 C dxz 0.2 0.7 0.0 1.7 1.0 0.8 1 C dyz 1.2 0.1 2.0 0.4 0.3 0.5 1 C dx2y2 0.6 0.2 0.0 0.8 0.0 0.5 1 C dxy 0.2 0.0 0.1 0.2 0.2 0.0 2 C s 0.1 0.4 0.2 0.1 0.1 0.9 2 C pz 0.1 0.0 0.0 0.0 0.0 0.0 2 C px 0.1 0.1 0.1 0.1 0.3 0.0 2 C py 0.0 0.0 0.1 0.6 0.5 0.1 2 C dz2 0.3 3.1 0.1 3.4 2.3 1.7 2 C dxz 0.5 0.3 0.3 0.0 0.7 0.5 2 C dyz 0.0 0.1 0.5 0.1 0.1 0.0 2 C dx2y2 0.5 0.1 1.1 0.0 0.7 0.5 2 C dxy 0.0 0.3 0.1 0.0 0.4 0.1 3 C s 0.0 0.0 0.0 0.7 0.0 0.1 3 C pz 0.4 0.1 0.1 0.0 0.0 0.1 3 C px 0.2 0.1 0.0 0.8 0.2 0.1 3 C py 0.0 0.1 0.0 0.1 0.3 0.7 3 C dz2 0.2 0.0 1.5 0.5 0.0 0.4 3 C dxz 0.0 0.0 0.6 3.5 1.5 1.9 3 C dyz 0.0 1.5 2.0 1.0 0.6 0.1 3 C dx2y2 0.1 2.7 0.6 0.2 1.1 1.9 3 C dxy 2.0 0.0 0.0 0.0 0.2 0.5 4 S s 0.0 0.0 0.2 0.1 0.0 0.0 4 S py 0.2 0.0 0.0 0.0 0.2 0.0 4 S dx2y2 0.1 0.1 0.0 0.0 0.0 0.0 4 S dxy 0.3 0.0 0.0 0.1 0.3 0.1 5 H pz 0.1 0.0 0.5 0.0 0.0 0.1 5 H px 0.0 1.5 0.3 1.1 2.2 1.1 5 H py 0.1 0.0 0.0 1.1 0.0 0.5 6 C s 0.1 0.8 0.1 0.2 0.1 0.1 6 C px 0.1 0.3 0.1 0.1 0.1 0.1 6 C py 0.3 0.1 0.1 0.0 0.1 0.0 6 C dz2 0.9 6.6 0.2 3.3 0.0 0.2 6 C dxz 0.1 0.1 0.1 0.2 0.4 0.5 6 C dyz 2.7 0.6 0.7 0.2 0.3 0.0 6 C dx2y2 1.3 6.2 0.5 0.5 0.2 0.3 6 C dxy 0.2 1.0 3.4 0.7 0.1 0.4 7 C py 0.0 0.3 0.2 0.0 0.1 0.0 7 C dz2 0.1 1.2 1.5 0.3 1.0 0.0 7 C dxz 0.0 0.1 0.7 0.8 0.8 0.5 7 C dyz 0.2 0.0 0.3 0.1 0.1 0.1 7 C dx2y2 1.3 0.1 0.3 0.1 0.0 0.4 7 C dxy 0.0 0.5 2.1 0.2 0.5 0.1 8 C s 0.2 0.1 0.8 0.7 0.0 0.2 8 C pz 0.0 0.1 0.5 0.8 0.6 0.8 8 C px 0.2 0.3 0.2 0.1 0.0 0.1 8 C py 0.1 0.7 0.1 0.1 0.0 0.1 8 C dz2 0.6 0.6 0.6 0.4 0.0 0.6 8 C dxz 0.2 0.5 0.0 0.4 0.0 0.0 8 C dyz 0.1 0.4 1.5 0.3 0.2 0.7 8 C dx2y2 0.0 0.0 0.0 0.1 0.4 0.3 8 C dxy 0.1 1.6 0.7 2.1 0.6 0.0 9 C s 0.0 0.4 0.1 0.3 0.5 0.1 9 C pz 0.4 0.1 0.1 0.2 0.0 0.0 9 C px 0.3 2.0 0.2 0.0 0.2 0.2 9 C py 0.5 0.7 0.1 0.6 0.1 0.1 9 C dz2 1.4 2.5 0.7 1.0 0.0 0.2 9 C dxz 0.6 0.0 1.1 0.0 0.5 0.0 9 C dyz 0.3 0.8 3.0 3.8 0.6 0.1 9 C dx2y2 1.4 0.0 0.7 0.8 0.0 0.0 9 C dxy 0.2 0.2 0.1 0.1 0.1 0.4 10 C s 0.1 0.1 0.1 0.1 0.4 0.1 10 C pz 0.1 0.0 0.1 0.1 0.1 0.0 10 C px 0.3 1.2 0.1 0.1 0.7 0.2 10 C py 0.7 0.2 0.1 0.5 0.3 0.0 10 C dz2 0.0 0.0 0.2 0.1 0.1 0.9 10 C dxz 0.4 0.7 2.6 0.2 0.5 0.3 10 C dyz 1.3 1.0 2.5 2.7 0.1 0.0 10 C dx2y2 0.0 0.5 0.1 1.5 0.8 0.0 10 C dxy 0.0 0.1 0.0 0.1 0.0 0.3 11 C s 0.1 0.4 0.2 0.2 0.4 0.1 11 C pz 2.4 0.1 0.1 0.0 0.2 0.4 11 C px 0.1 0.7 0.0 0.1 0.0 0.0 11 C py 0.6 0.0 0.2 0.0 0.4 0.1 11 C dz2 2.2 5.0 0.3 0.1 2.1 3.9 11 C dxz 1.4 0.2 0.4 0.0 1.2 0.1 11 C dyz 0.0 0.0 0.5 0.0 3.9 1.6 11 C dx2y2 0.0 4.0 0.9 0.1 0.6 2.6 11 C dxy 0.2 0.1 0.0 0.2 0.0 0.0 12 C s 0.0 0.0 0.3 0.5 0.1 0.0 12 C pz 0.4 0.3 0.0 0.1 0.0 1.2 12 C px 0.0 0.0 0.3 0.8 0.0 0.3 12 C dz2 10.2 1.0 1.0 0.8 6.3 0.2 12 C dxz 0.4 0.0 1.1 0.6 2.0 1.4 12 C dyz 0.0 0.5 0.6 0.2 0.1 0.0 12 C dx2y2 1.9 0.1 0.0 0.0 1.6 0.0 12 C dxy 0.8 0.0 0.2 0.4 0.0 0.0 13 C s 0.1 0.2 0.1 0.4 0.1 0.0 13 C pz 0.3 0.2 0.3 1.1 0.5 0.3 13 C px 0.0 0.2 0.1 0.1 0.0 0.0 13 C py 0.0 0.1 0.1 0.3 0.0 0.0 13 C dz2 0.1 3.5 0.0 0.3 0.0 1.9 13 C dxz 0.6 0.1 2.6 1.7 0.0 0.1 13 C dyz 1.3 0.2 1.6 0.3 5.3 5.7 13 C dx2y2 0.6 0.1 1.9 2.2 0.8 1.1 13 C dxy 0.4 0.0 0.4 0.1 0.1 0.2 14 F s 7.9 0.9 0.3 0.0 1.4 0.9 14 F pz 0.3 0.6 0.1 0.0 0.2 0.3 14 F px 0.0 0.2 0.0 0.0 0.0 0.1 14 F py 0.2 0.1 0.0 0.0 0.1 0.2 14 F dz2 1.9 0.0 0.1 0.0 1.4 1.1 14 F dxz 0.1 0.4 0.0 0.0 0.1 0.2 14 F dyz 2.0 0.0 0.1 0.0 0.0 0.0 14 F dxy 0.0 0.0 0.0 0.0 0.1 0.2 15 F s 9.2 0.1 0.1 0.0 0.2 0.2 15 F pz 0.1 0.0 0.0 0.0 0.2 0.3 15 F px 0.0 0.1 0.0 0.0 0.0 0.0 15 F py 0.4 0.0 0.0 0.0 0.6 0.3 15 F dz2 0.0 0.0 0.2 0.0 0.0 0.1 15 F dxz 0.0 0.0 0.0 0.0 0.1 0.3 15 F dyz 0.6 0.0 0.0 0.0 0.2 0.2 15 F dx2y2 1.1 0.1 0.2 0.0 0.1 0.1 15 F dxy 0.1 0.1 0.0 0.0 0.1 0.1 16 F s 0.4 0.4 0.2 4.3 2.6 0.2 16 F pz 0.0 0.0 0.2 0.1 0.4 0.5 16 F py 0.0 0.0 0.1 0.1 0.8 0.2 16 F dz2 0.1 0.2 0.0 0.0 0.1 0.2 16 F dxz 0.0 0.0 0.0 0.0 0.1 0.3 16 F dyz 0.1 0.0 0.5 1.2 0.0 0.4 16 F dx2y2 0.1 0.0 0.1 0.3 0.0 0.1 17 F s 1.0 0.1 0.6 2.0 3.4 1.0 17 F pz 0.1 0.2 0.2 0.1 0.3 0.4 17 F px 0.0 0.1 0.0 0.0 0.1 0.2 17 F py 0.1 0.0 0.0 0.1 0.0 0.1 17 F dz2 0.5 0.0 0.7 0.3 0.2 0.9 17 F dxz 0.1 0.4 0.1 0.0 0.0 0.3 17 F dyz 0.1 0.2 0.4 1.0 0.8 0.5 17 F dx2y2 0.1 0.0 0.1 0.1 0.2 0.0 17 F dxy 0.0 0.0 0.1 0.0 0.1 0.1 18 C s 0.0 0.1 0.1 0.1 0.0 0.0 18 C px 0.3 0.0 0.1 0.1 0.0 0.1 18 C py 0.0 0.1 0.3 0.0 0.0 0.0 18 C dz2 0.2 0.1 1.1 0.0 0.1 0.1 18 C dxz 0.1 0.0 0.0 0.0 0.1 0.2 18 C dxy 1.2 0.7 1.1 1.1 0.1 0.3 19 H px 0.2 0.0 0.1 0.1 0.0 0.2 19 H py 0.4 0.2 0.5 0.2 0.0 0.1 20 H pz 0.0 0.2 0.8 0.0 0.1 0.0 20 H px 1.0 0.2 0.2 0.4 0.0 0.1 20 H py 0.0 0.0 0.1 0.1 0.0 0.1 21 C s 0.0 0.1 0.0 0.0 0.1 0.0 21 C px 0.1 0.1 0.0 0.2 0.3 0.0 21 C py 0.2 0.1 0.1 0.1 0.3 0.0 21 C dz2 0.3 0.4 0.0 0.6 0.7 0.0 21 C dxz 0.0 0.1 0.0 0.0 0.0 0.1 21 C dyz 0.0 0.3 0.0 0.5 0.2 0.1 21 C dx2y2 0.2 0.5 0.5 0.0 1.5 0.2 21 C dxy 0.4 0.8 0.3 0.0 0.8 0.0 22 H pz 0.0 0.2 0.0 0.2 0.2 0.2 22 H px 0.3 0.4 0.2 0.1 0.7 0.0 23 H pz 0.0 0.4 0.0 0.6 0.3 0.0 23 H px 0.4 0.0 0.0 0.1 1.1 0.3 23 H py 0.3 0.1 0.3 0.3 0.9 0.0 24 H pz 0.2 0.3 0.0 0.4 0.2 0.0 24 H px 0.0 0.1 0.3 0.0 0.7 0.0 24 H py 0.6 0.5 0.2 0.0 0.2 0.0 25 C s 0.1 0.0 0.3 0.1 0.3 0.2 25 C pz 0.3 0.1 0.3 0.0 0.0 0.1 25 C px 0.2 0.1 0.0 0.1 0.0 0.0 25 C py 0.0 0.7 1.0 0.1 0.0 0.7 25 C dz2 0.7 1.2 3.3 0.2 0.8 0.3 25 C dxz 0.0 0.1 0.0 0.0 0.0 0.3 25 C dyz 0.1 0.1 0.0 0.0 0.0 0.0 25 C dx2y2 0.0 1.1 0.5 0.0 0.0 0.7 25 C dxy 0.1 0.0 0.5 0.1 0.0 0.4 26 H pz 0.5 0.3 0.4 0.0 0.1 0.1 26 H px 0.1 2.1 2.1 0.0 0.0 1.1 26 H py 0.2 0.2 0.0 0.3 0.0 0.1 27 H pz 0.1 0.6 0.9 0.1 0.2 0.8 27 H px 0.2 0.1 0.2 0.0 0.0 0.1 27 H py 0.4 0.1 0.1 0.0 0.5 0.0 28 H pz 0.6 0.1 0.4 0.1 0.2 0.0 28 H px 0.2 0.9 1.9 0.5 0.3 0.8 28 H py 0.1 0.2 1.0 0.0 0.0 0.8 29 C s 0.2 0.1 0.0 0.2 0.0 0.3 29 C pz 0.0 0.0 0.1 0.8 0.0 0.2 29 C px 0.0 0.2 0.1 0.6 0.1 0.6 29 C py 0.0 1.1 1.3 0.4 0.2 0.5 29 C dz2 0.0 0.3 1.0 0.1 0.0 1.5 29 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 29 C dyz 0.1 0.3 0.2 0.8 0.1 0.0 29 C dx2y2 0.0 1.1 1.9 0.3 0.3 0.1 29 C dxy 0.0 0.2 0.0 1.2 0.6 0.8 30 H s 0.0 0.1 0.1 0.1 0.0 0.0 30 H pz 0.0 0.5 2.2 0.0 0.1 0.2 30 H px 0.0 0.3 0.0 1.3 0.3 1.0 30 H py 0.0 0.3 0.1 0.9 0.0 0.0 31 H s 0.1 0.1 0.1 0.1 0.0 0.0 31 H pz 0.1 0.3 0.1 3.3 0.0 0.4 31 H px 0.0 0.9 2.2 0.0 0.1 0.9 31 H py 0.0 0.3 0.4 0.0 0.9 0.9 32 H s 0.0 0.0 0.0 0.0 0.0 0.2 32 H pz 0.0 0.1 0.0 0.8 0.0 0.2 32 H px 0.0 1.5 1.4 0.2 0.5 1.7 32 H py 0.0 0.7 1.0 1.2 0.0 0.6 33 H pz 0.1 0.1 1.1 0.0 0.2 0.1 33 H px 0.5 0.1 0.1 0.3 0.0 0.3 33 H py 0.0 0.0 0.1 0.0 0.1 0.0 34 F s 0.3 0.1 0.0 0.7 2.2 5.8 34 F pz 0.4 0.0 0.0 0.0 0.1 0.0 34 F px 0.7 0.0 0.1 0.0 1.3 0.7 34 F dz2 0.0 0.0 0.1 0.2 0.0 0.0 34 F dxz 0.8 0.1 0.2 0.1 0.4 0.0 34 F dyz 0.3 0.0 0.0 0.1 0.2 0.0 34 F dx2y2 0.1 0.1 0.1 0.3 0.0 0.6 34 F dxy 0.2 0.1 0.1 0.0 0.1 0.0 35 F s 0.5 0.8 0.4 2.1 1.0 8.3 35 F pz 1.1 0.1 0.3 0.3 0.8 0.4 35 F px 0.0 0.0 0.0 0.0 0.0 0.2 35 F py 0.4 0.0 0.0 0.0 0.0 0.0 35 F dz2 1.5 0.2 0.0 0.0 0.3 0.9 35 F dxz 0.1 0.0 0.1 0.0 1.1 1.9 35 F dyz 0.0 0.5 0.1 0.0 0.0 0.0 35 F dx2y2 0.3 0.0 0.0 0.1 0.1 0.0 35 F dxy 0.3 0.2 0.0 0.1 0.0 0.0 36 C s 0.1 0.2 0.6 0.0 0.0 0.0 36 C pz 0.0 0.0 0.1 0.1 0.0 0.0 36 C px 0.3 0.2 0.3 0.2 0.0 0.1 36 C py 0.0 0.2 0.5 0.2 0.1 0.1 36 C dz2 0.1 0.5 1.1 0.1 0.3 0.1 36 C dxz 0.0 0.4 0.9 1.9 1.6 1.1 36 C dyz 0.0 0.2 0.9 1.2 2.0 1.3 36 C dx2y2 0.6 0.1 0.3 0.0 0.3 0.3 36 C dxy 0.3 0.2 0.6 0.0 0.2 0.0 37 S s 0.0 0.2 0.0 0.1 0.0 0.0 37 S py 0.2 0.7 0.0 0.1 0.0 0.0 37 S dz2 0.0 0.2 0.0 0.1 0.0 0.0 37 S dx2y2 0.5 1.1 0.0 0.0 0.0 0.0 37 S dxy 0.0 0.0 0.2 0.1 0.0 0.0 38 H pz 0.1 0.1 0.7 0.8 0.3 0.1 38 H px 0.6 0.0 0.1 0.1 0.0 0.2 38 H py 0.0 0.4 2.0 0.8 0.4 0.0 348 349 350 351 352 353 2.56117 2.57519 2.58119 2.59392 2.60277 2.61749 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.1 0.1 0.2 0.2 0.0 0 C pz 0.1 0.3 0.0 0.0 0.0 0.1 0 C px 0.0 0.0 0.1 0.2 0.2 0.0 0 C py 0.0 0.0 0.2 0.1 0.0 0.1 0 C dz2 0.8 0.4 1.4 2.1 1.3 0.4 0 C dxz 1.0 6.8 0.0 0.0 0.0 2.2 0 C dyz 1.8 0.2 0.0 0.0 0.0 0.1 0 C dx2y2 0.5 0.3 0.1 1.2 1.1 0.1 0 C dxy 0.2 0.1 1.3 0.0 0.1 0.0 1 C s 0.0 0.0 0.0 0.0 0.0 0.2 1 C px 0.1 0.4 0.1 0.8 1.0 0.1 1 C py 0.0 0.0 0.6 0.1 0.1 0.1 1 C dz2 0.0 0.5 0.3 0.0 0.1 1.0 1 C dxz 6.1 13.4 0.2 0.1 0.2 3.8 1 C dyz 8.4 0.0 0.0 0.0 0.2 0.5 1 C dx2y2 0.6 0.1 0.9 1.2 0.6 0.2 1 C dxy 0.2 0.0 1.1 0.0 0.0 0.6 2 C s 0.1 0.0 0.2 0.0 0.1 0.4 2 C pz 0.2 0.0 0.1 0.0 0.0 0.0 2 C px 0.0 0.5 0.1 0.2 0.3 0.1 2 C py 0.0 0.2 0.1 0.2 0.6 0.4 2 C dz2 1.0 0.0 0.1 0.0 1.4 1.0 2 C dxz 0.1 0.1 0.0 0.2 0.0 0.5 2 C dyz 1.9 0.2 0.0 0.0 0.0 1.1 2 C dx2y2 0.0 1.3 1.7 1.7 3.3 0.0 2 C dxy 0.1 0.8 2.8 0.1 0.1 0.0 3 C s 0.1 0.5 0.3 0.0 0.3 0.3 3 C pz 0.2 0.0 0.1 0.0 0.2 0.0 3 C px 0.1 0.1 0.7 0.0 0.1 0.0 3 C py 0.2 0.3 0.2 1.0 0.1 0.2 3 C dz2 0.1 0.0 0.4 0.1 0.1 0.2 3 C dxz 0.3 1.0 0.0 0.0 0.2 0.7 3 C dyz 0.3 0.3 0.8 0.6 0.0 0.6 3 C dx2y2 0.1 1.1 0.0 0.1 0.9 2.3 3 C dxy 0.0 0.2 1.1 0.0 0.5 0.0 4 S s 0.0 0.0 0.1 0.0 0.0 0.0 4 S py 0.0 0.1 0.3 0.0 0.0 0.0 4 S dx2y2 0.0 0.0 0.2 0.1 0.0 0.0 4 S dxy 0.0 0.1 0.3 0.0 0.0 0.0 5 H pz 3.8 1.8 0.0 0.0 0.0 0.2 5 H px 0.1 0.0 1.1 0.1 0.0 0.1 5 H py 0.1 0.5 0.0 1.5 2.2 0.0 6 C s 0.2 0.2 0.0 0.6 0.3 0.5 6 C pz 0.0 0.0 0.2 0.0 0.0 0.0 6 C px 0.1 0.2 0.2 0.0 0.4 0.0 6 C py 0.1 0.1 0.2 0.2 0.7 0.1 6 C dz2 1.1 0.4 0.5 1.5 1.1 0.1 6 C dxz 0.1 0.0 0.9 0.3 0.0 1.5 6 C dyz 0.0 0.0 3.9 0.0 0.3 1.0 6 C dx2y2 0.0 0.0 0.5 0.0 2.6 2.6 6 C dxy 0.2 1.9 0.5 0.0 0.5 1.0 7 C s 0.0 0.2 0.6 0.0 0.1 0.1 7 C pz 0.0 0.0 0.0 0.3 0.4 0.1 7 C py 0.1 0.2 0.4 0.1 0.0 0.4 7 C dz2 0.3 0.5 3.3 0.0 0.0 0.5 7 C dxz 0.2 0.2 0.3 0.1 2.4 0.2 7 C dyz 0.1 0.0 0.1 4.8 5.1 0.4 7 C dx2y2 0.0 0.9 0.4 0.1 0.2 0.7 7 C dxy 0.1 0.0 0.9 0.0 0.0 0.3 8 C s 0.1 0.6 0.5 0.0 0.2 0.6 8 C pz 0.0 0.3 0.7 0.3 0.0 0.0 8 C px 0.0 0.2 0.3 0.0 0.2 0.3 8 C py 0.0 0.2 0.4 0.1 0.1 0.5 8 C dz2 0.1 0.9 0.5 0.0 0.4 0.2 8 C dxz 0.1 0.0 2.8 1.5 2.0 0.2 8 C dyz 0.1 0.6 0.1 0.6 0.1 1.1 8 C dx2y2 0.1 0.2 0.9 0.0 0.0 1.6 8 C dxy 0.5 0.5 0.3 0.0 0.0 0.2 9 C s 0.2 0.1 0.4 0.1 0.1 0.0 9 C px 0.3 0.1 0.0 0.3 0.4 0.2 9 C py 0.1 0.0 0.2 0.0 0.7 0.2 9 C dz2 0.2 1.5 0.4 0.3 0.7 0.0 9 C dxz 0.0 0.6 1.7 0.1 1.2 0.3 9 C dyz 0.1 1.9 0.3 0.5 1.4 1.6 9 C dx2y2 0.8 0.5 0.5 0.1 0.2 0.1 9 C dxy 0.0 0.2 0.0 0.0 0.4 1.3 10 C s 0.4 0.6 0.2 0.1 0.3 0.0 10 C px 0.8 0.1 0.5 0.3 0.3 0.6 10 C py 0.1 0.1 0.3 0.2 0.5 0.1 10 C dz2 0.3 0.2 1.7 0.4 1.5 0.2 10 C dxz 3.5 0.1 0.1 0.0 0.3 1.0 10 C dyz 0.3 1.2 0.3 0.7 1.1 0.9 10 C dx2y2 0.0 0.9 0.0 0.1 0.0 0.1 10 C dxy 0.0 0.1 0.2 0.4 0.9 0.0 11 C s 0.4 0.2 0.1 0.0 0.0 0.0 11 C pz 0.0 0.2 0.0 0.0 0.0 0.0 11 C px 0.1 0.0 0.0 0.1 0.0 0.1 11 C py 0.2 0.1 0.2 0.0 0.0 0.1 11 C dz2 1.6 0.0 0.1 0.1 0.2 0.0 11 C dxz 0.0 0.1 0.2 0.0 0.4 0.8 11 C dyz 0.4 0.8 0.8 0.1 0.2 0.3 11 C dx2y2 0.1 0.0 0.0 0.2 0.3 1.2 11 C dxy 0.0 0.0 0.1 0.4 0.8 0.0 12 C s 0.1 0.0 0.1 0.1 0.0 0.3 12 C pz 1.0 0.1 0.1 0.0 0.1 0.0 12 C px 0.5 0.0 0.1 0.1 0.0 0.2 12 C py 0.1 0.2 0.0 0.0 0.0 0.0 12 C dz2 0.3 0.1 0.8 0.7 0.4 1.0 12 C dxz 0.4 0.0 0.0 0.0 0.0 0.1 12 C dyz 0.2 0.1 0.1 0.1 0.0 0.1 12 C dx2y2 1.0 0.2 0.0 0.0 0.0 0.0 12 C dxy 0.2 1.8 0.1 0.0 0.0 0.0 13 C s 0.3 0.2 0.1 0.1 0.0 0.6 13 C pz 0.8 0.8 0.3 0.0 0.0 0.2 13 C px 0.1 0.1 0.4 0.1 0.1 0.2 13 C py 0.0 0.2 0.0 0.0 0.0 0.0 13 C dz2 0.5 0.2 0.5 0.0 0.0 0.3 13 C dxz 0.8 0.0 0.0 0.1 0.3 0.0 13 C dyz 0.1 0.8 0.4 0.0 0.0 0.6 13 C dx2y2 0.5 1.9 1.2 0.3 0.6 0.2 13 C dxy 0.7 0.2 1.2 0.1 0.0 1.0 14 F s 0.3 0.2 0.4 0.1 0.4 0.5 14 F pz 0.1 0.0 0.0 0.0 0.1 0.1 14 F px 0.1 0.0 0.0 0.0 0.0 0.0 14 F py 0.1 0.0 0.0 0.0 0.0 0.0 14 F dz2 0.1 0.1 0.2 0.0 0.0 0.0 14 F dxz 0.1 0.1 0.0 0.0 0.1 0.3 14 F dyz 0.1 0.3 0.0 0.0 0.0 0.0 15 F s 0.4 0.8 0.2 0.0 0.1 0.3 15 F py 0.0 0.1 0.1 0.0 0.1 0.0 15 F dz2 0.1 0.0 0.1 0.0 0.0 0.1 15 F dxz 0.1 0.0 0.0 0.0 0.0 0.0 15 F dyz 0.0 0.0 0.1 0.0 0.3 0.1 16 F s 1.4 0.4 0.5 0.0 0.1 0.0 16 F pz 0.0 0.2 0.0 0.0 0.0 0.0 16 F py 0.2 0.0 0.1 0.0 0.0 0.0 16 F dxz 0.2 0.1 0.0 0.0 0.0 0.0 16 F dyz 0.0 0.3 0.0 0.0 0.0 0.0 16 F dx2y2 0.6 0.2 0.1 0.0 0.0 0.0 16 F dxy 0.2 0.1 0.1 0.0 0.1 0.2 17 F s 8.6 3.0 1.9 0.1 0.0 1.6 17 F pz 0.6 0.1 0.2 0.0 0.0 0.1 17 F px 0.0 0.0 0.1 0.0 0.0 0.1 17 F py 0.5 0.1 0.0 0.0 0.0 0.0 17 F dz2 0.0 0.2 0.0 0.0 0.0 0.0 17 F dxz 0.2 0.2 0.0 0.0 0.0 0.0 17 F dyz 1.1 0.7 0.2 0.1 0.0 0.1 18 C s 0.1 0.2 0.0 0.0 0.0 0.8 18 C pz 0.0 0.0 0.1 1.3 0.2 0.0 18 C px 0.0 0.3 0.1 0.0 0.0 0.6 18 C dz2 0.1 0.2 0.3 0.0 0.3 0.3 18 C dxz 0.1 0.0 0.0 10.4 8.5 0.6 18 C dyz 0.0 0.0 0.1 0.0 0.2 0.0 18 C dxy 0.3 1.8 0.0 0.0 0.0 6.1 19 H s 0.0 0.1 0.0 0.0 0.0 0.2 19 H pz 0.0 0.0 0.1 6.2 3.2 0.3 19 H px 0.0 0.3 0.1 0.0 0.0 0.8 19 H py 0.1 0.5 0.0 0.0 0.0 1.9 20 H pz 0.1 0.0 0.2 0.0 0.0 0.0 20 H px 0.0 0.7 0.0 2.1 1.1 3.0 20 H py 0.0 0.2 0.1 0.1 0.1 0.3 21 C s 0.1 0.0 0.8 0.1 0.0 0.2 21 C pz 0.9 0.5 0.0 0.0 0.0 0.0 21 C px 0.1 0.0 0.1 0.2 0.1 0.1 21 C py 0.1 0.1 0.4 0.0 0.0 0.0 21 C dz2 0.2 0.1 0.0 0.6 0.5 0.2 21 C dxz 1.4 1.6 0.0 0.0 0.0 0.2 21 C dyz 2.8 6.3 0.0 0.0 0.0 2.1 21 C dx2y2 0.2 0.1 4.4 0.0 0.2 0.1 21 C dxy 0.4 0.2 2.1 0.1 0.0 0.3 22 H pz 3.1 3.8 0.0 0.0 0.0 0.8 22 H px 0.4 0.2 2.6 0.0 0.1 0.2 23 H pz 0.2 0.0 0.0 0.4 0.2 0.4 23 H px 0.4 0.6 1.2 0.0 0.1 0.0 23 H py 0.0 1.9 1.2 0.0 0.0 0.1 24 H pz 0.0 0.0 0.0 0.5 0.2 0.1 24 H px 1.5 0.5 1.0 0.0 0.1 0.1 24 H py 1.5 0.5 1.0 0.0 0.0 0.8 25 C s 0.0 0.1 0.6 0.1 0.2 0.4 25 C pz 0.0 0.0 0.9 0.1 0.5 0.2 25 C px 0.1 0.0 0.3 0.6 1.1 0.2 25 C py 0.0 0.3 0.1 0.2 0.1 0.2 25 C dz2 0.0 0.2 2.8 0.9 0.5 1.9 25 C dxz 0.0 0.3 0.2 0.0 1.0 0.0 25 C dyz 0.1 0.0 0.4 0.0 0.0 0.2 25 C dx2y2 0.2 0.6 0.7 0.1 0.1 3.1 25 C dxy 0.0 0.6 0.2 1.5 2.0 0.1 26 H s 0.0 0.0 0.0 0.1 0.2 0.0 26 H pz 0.0 0.0 1.8 0.4 0.3 0.4 26 H px 0.0 0.1 0.0 0.0 0.0 0.1 26 H py 0.0 0.3 1.6 0.1 0.6 1.8 27 H s 0.0 0.0 0.1 0.0 0.0 0.1 27 H pz 0.1 0.3 0.7 0.3 0.3 0.1 27 H px 0.1 0.0 0.3 1.6 3.5 0.1 27 H py 0.0 0.3 2.6 0.6 0.1 1.8 28 H s 0.0 0.0 0.0 0.1 0.1 0.0 28 H pz 0.0 0.1 1.8 0.1 1.0 0.5 28 H px 0.0 0.1 0.1 0.0 0.5 0.1 28 H py 0.0 0.6 0.0 1.9 1.8 0.8 29 C s 0.0 0.1 0.1 0.0 0.0 0.4 29 C pz 0.0 0.2 0.1 0.0 0.1 0.1 29 C px 0.2 0.2 0.1 0.0 0.3 0.4 29 C py 0.3 0.0 0.1 0.1 0.1 0.0 29 C dz2 0.0 0.9 0.0 0.3 0.5 1.5 29 C dxz 0.2 0.3 0.1 0.2 0.3 0.1 29 C dyz 0.0 0.1 0.3 0.0 0.0 0.0 29 C dx2y2 0.7 0.1 0.6 0.5 0.0 0.6 29 C dxy 0.5 0.5 0.1 0.2 0.4 0.7 30 H pz 0.0 0.0 0.0 0.1 0.1 0.1 30 H px 0.7 0.5 0.1 0.2 0.8 0.9 30 H py 0.1 0.3 0.0 0.1 0.1 0.6 31 H pz 0.0 0.4 0.1 0.0 0.1 0.2 31 H px 0.2 0.2 0.1 0.1 0.1 0.2 31 H py 0.6 0.1 0.4 0.1 0.1 1.7 32 H pz 0.0 0.5 0.1 0.0 0.3 0.2 32 H px 0.5 0.1 0.6 0.2 0.2 0.0 32 H py 0.0 0.4 0.0 0.0 0.3 0.0 33 H s 0.0 0.0 0.0 0.1 0.0 0.0 33 H pz 0.1 0.1 0.2 0.0 0.1 0.0 33 H px 0.1 0.7 0.1 2.8 1.8 0.7 33 H py 0.0 0.1 0.1 0.2 0.0 0.4 34 F s 2.0 0.5 0.0 0.0 0.1 0.4 34 F pz 0.1 0.0 0.0 0.0 0.0 0.0 34 F dz2 0.2 0.0 0.0 0.0 0.0 0.1 34 F dxz 0.0 0.0 0.0 0.1 0.0 0.2 34 F dyz 0.3 0.3 0.1 0.0 0.0 0.1 34 F dx2y2 0.6 0.0 0.0 0.0 0.0 0.1 34 F dxy 0.0 0.1 0.0 0.0 0.1 0.1 35 F s 7.6 0.9 0.4 0.0 0.2 1.0 35 F pz 0.2 0.1 0.1 0.1 0.0 0.2 35 F px 0.2 0.0 0.0 0.0 0.0 0.0 35 F dz2 1.7 0.0 0.3 0.1 0.1 0.0 35 F dxz 0.2 0.2 0.0 0.0 0.0 0.0 36 C px 0.0 0.3 0.1 0.0 0.0 0.4 36 C py 0.1 0.0 1.4 0.0 0.1 0.1 36 C dz2 0.0 0.1 0.0 0.0 0.4 0.0 36 C dxz 0.0 0.7 1.4 21.9 0.7 0.3 36 C dyz 0.5 0.4 0.6 3.6 13.6 1.4 36 C dx2y2 0.0 0.1 0.6 0.1 0.2 0.0 36 C dxy 0.3 0.7 0.9 0.1 0.0 1.5 37 S py 0.0 0.0 0.1 0.0 0.1 0.1 37 S dx2y2 0.0 0.1 0.1 0.0 0.1 0.3 38 H pz 0.0 0.0 0.1 7.0 0.4 0.1 38 H px 0.0 0.2 0.9 0.1 0.0 0.5 38 H py 0.3 0.3 2.5 0.1 0.2 0.3 354 355 356 357 358 359 2.63755 2.67946 2.69950 2.72596 2.73511 2.76007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.5 0.0 0.1 0.2 0.0 0.3 0 C px 0.2 0.0 0.2 0.2 0.1 0.4 0 C py 0.2 0.0 0.1 0.0 0.1 0.4 0 C dz2 4.7 0.2 0.4 0.2 0.2 1.2 0 C dxz 0.6 0.5 0.0 0.0 0.2 0.2 0 C dyz 0.1 0.2 0.0 0.0 0.4 0.0 0 C dx2y2 1.9 0.0 0.4 0.4 0.5 1.1 0 C dxy 0.0 0.0 0.0 0.1 1.0 3.8 1 C s 0.0 0.0 0.0 0.1 0.1 0.2 1 C px 1.4 0.0 0.5 0.5 0.2 0.0 1 C py 0.1 0.0 0.0 0.0 0.3 1.4 1 C dz2 0.1 0.2 0.0 0.4 0.0 0.8 1 C dxz 3.2 2.2 0.0 0.0 0.1 0.2 1 C dyz 0.6 1.1 0.0 0.0 5.2 0.7 1 C dx2y2 1.3 0.6 0.5 0.0 0.2 3.8 1 C dxy 0.0 0.1 0.0 0.1 0.0 0.5 2 C s 0.5 0.2 0.2 0.0 0.1 0.7 2 C px 0.4 0.1 0.2 0.0 0.1 0.5 2 C py 0.4 0.2 0.0 0.0 0.5 0.6 2 C dz2 1.5 0.9 0.3 0.1 0.3 0.3 2 C dxz 0.3 4.8 0.1 0.0 0.0 0.6 2 C dyz 1.1 1.6 0.1 0.0 5.8 1.9 2 C dx2y2 0.9 0.4 0.3 1.5 2.4 0.8 2 C dxy 1.5 0.3 1.3 0.2 0.0 0.2 3 C s 0.5 0.2 0.2 0.5 0.3 0.0 3 C pz 0.1 0.6 0.1 0.0 0.5 0.1 3 C px 0.2 0.0 0.1 0.0 0.0 0.2 3 C py 0.2 0.1 0.0 0.5 0.1 0.1 3 C dz2 0.5 0.2 1.7 1.3 1.2 0.0 3 C dxz 0.6 1.2 0.3 0.1 0.0 0.0 3 C dyz 0.8 0.0 0.4 0.0 0.2 0.1 3 C dx2y2 0.2 0.9 1.4 2.8 0.0 0.1 3 C dxy 0.0 0.0 0.0 2.3 0.6 1.3 4 S s 0.0 0.0 0.0 0.1 0.0 0.0 4 S dx2y2 0.1 0.0 0.0 0.0 0.0 0.1 4 S dxy 0.0 0.0 0.0 0.1 0.0 0.0 5 H s 0.0 0.0 0.0 0.1 0.0 0.3 5 H pz 0.1 0.1 0.0 0.0 0.4 0.0 5 H px 0.2 0.0 0.1 0.0 0.1 0.2 5 H py 2.3 0.1 0.2 0.4 0.0 1.3 6 C s 0.1 0.0 0.2 0.4 0.3 0.0 6 C pz 0.0 0.2 0.0 0.0 0.2 0.1 6 C px 0.2 0.1 0.1 0.1 0.0 0.2 6 C py 0.0 0.1 0.2 0.1 0.0 0.1 6 C dz2 0.1 0.0 0.6 0.5 1.1 0.2 6 C dxz 0.0 0.1 0.1 0.1 3.4 0.5 6 C dyz 0.0 3.9 0.6 0.3 2.2 0.5 6 C dx2y2 1.1 1.5 5.1 0.0 0.0 0.2 6 C dxy 1.5 0.0 0.1 1.1 0.1 0.5 7 C s 0.3 0.0 1.4 0.0 0.0 0.1 7 C px 0.0 0.0 0.4 0.0 0.0 0.1 7 C py 0.3 0.0 0.4 0.0 0.2 0.1 7 C dz2 1.1 0.0 6.0 0.0 0.0 0.3 7 C dxz 0.3 0.0 0.3 0.2 0.0 0.0 7 C dyz 0.0 0.0 0.7 0.0 0.0 0.0 7 C dx2y2 0.2 0.0 0.5 0.0 0.0 0.0 7 C dxy 1.0 0.0 0.0 0.1 0.5 0.1 8 C s 0.5 0.3 1.5 0.2 0.1 0.2 8 C pz 0.1 0.0 0.3 1.3 0.5 0.2 8 C px 0.2 0.1 0.0 0.1 0.0 0.1 8 C py 0.2 0.0 0.2 0.3 0.2 0.1 8 C dz2 0.1 0.0 1.0 1.7 0.3 0.2 8 C dxz 1.9 0.1 0.1 0.7 0.0 0.2 8 C dyz 0.4 0.0 1.8 0.6 0.0 0.0 8 C dx2y2 2.9 0.3 0.9 4.1 0.1 0.1 8 C dxy 0.0 0.2 0.6 1.8 0.0 0.0 9 C s 0.0 0.1 0.2 0.5 0.3 0.1 9 C pz 0.1 0.1 0.0 0.0 0.0 0.0 9 C px 0.8 0.2 0.2 0.0 0.0 0.4 9 C py 0.0 0.1 0.6 0.0 0.1 0.0 9 C dz2 0.3 1.1 0.3 1.8 1.0 0.7 9 C dxz 0.2 10.9 0.4 0.7 4.4 0.0 9 C dyz 0.3 2.7 0.0 0.0 3.4 3.1 9 C dx2y2 0.0 0.2 0.0 0.3 0.0 0.5 9 C dxy 0.3 0.1 0.9 0.8 0.2 0.0 10 C s 0.0 0.1 0.2 0.0 0.7 1.0 10 C px 0.2 0.1 0.1 0.1 0.0 0.4 10 C py 0.1 0.2 0.2 0.3 0.5 0.0 10 C dz2 0.9 0.7 1.5 0.0 1.2 3.4 10 C dxz 0.3 0.0 0.2 0.2 1.4 0.1 10 C dyz 0.4 11.0 0.0 0.0 0.4 2.2 10 C dx2y2 1.0 0.3 0.0 0.0 0.5 0.7 10 C dxy 0.5 0.0 0.9 0.3 0.2 0.7 11 C s 0.6 0.2 0.1 0.1 0.0 0.2 11 C pz 0.2 1.2 0.0 0.0 0.0 0.0 11 C px 0.4 0.5 0.4 0.0 0.0 0.3 11 C py 0.1 0.2 0.1 0.0 0.1 0.1 11 C dz2 0.2 0.3 0.3 0.6 0.1 0.1 11 C dxz 0.9 0.5 0.8 0.2 0.5 0.9 11 C dyz 0.0 1.2 0.0 0.0 0.4 1.2 11 C dx2y2 1.4 0.5 2.5 0.0 0.3 0.0 11 C dxy 0.3 1.6 0.0 0.1 0.0 3.7 12 C s 0.2 0.1 0.2 0.1 0.1 0.9 12 C pz 0.0 0.2 0.0 0.0 0.2 0.1 12 C px 0.1 0.3 0.1 0.1 0.3 0.2 12 C py 0.0 0.3 0.0 0.0 0.2 0.1 12 C dz2 1.1 0.8 0.3 0.1 0.6 1.4 12 C dxz 0.2 0.1 0.1 0.0 0.1 0.3 12 C dyz 0.2 0.2 0.0 0.2 0.3 0.6 12 C dx2y2 0.2 0.4 0.2 0.2 0.1 2.8 12 C dxy 0.1 2.5 0.1 0.0 0.6 0.0 13 C s 0.1 0.3 0.0 0.1 0.5 0.3 13 C pz 0.0 0.2 0.1 0.1 0.1 0.0 13 C px 0.0 0.1 0.0 0.0 0.1 1.0 13 C py 0.3 0.2 0.0 0.0 0.3 0.0 13 C dz2 1.1 0.1 0.0 0.0 2.1 0.6 13 C dxz 0.4 0.4 0.0 0.0 0.0 0.1 13 C dyz 0.1 0.0 0.3 0.0 0.3 0.1 13 C dx2y2 0.2 0.9 0.1 0.4 1.6 0.7 13 C dxy 0.3 0.0 0.3 0.1 0.3 3.7 14 F s 2.0 4.6 0.2 0.1 0.1 0.0 14 F pz 0.0 0.2 0.0 0.1 0.0 0.0 14 F px 0.0 0.1 0.0 0.0 0.0 0.0 14 F dz2 0.4 0.0 0.1 0.1 0.1 0.1 14 F dxz 0.0 0.9 0.2 0.0 0.1 0.0 14 F dyz 0.3 1.0 0.1 0.0 0.1 0.1 14 F dxy 0.0 0.1 0.0 0.0 0.0 0.0 15 F s 0.5 2.2 0.0 0.0 0.3 0.0 15 F py 0.0 0.3 0.0 0.0 0.2 0.1 15 F dz2 0.1 0.1 0.0 0.0 0.0 0.0 15 F dyz 0.0 0.1 0.1 0.0 0.1 0.1 15 F dx2y2 0.1 0.0 0.0 0.0 0.0 0.2 15 F dxy 0.1 0.7 0.0 0.1 0.0 0.0 16 F s 0.6 0.0 0.2 0.1 0.1 0.0 16 F py 0.0 0.0 0.0 0.0 0.2 0.0 16 F dz2 0.2 0.0 0.0 0.1 0.0 0.1 16 F dyz 0.0 0.1 0.1 0.0 0.2 0.0 16 F dx2y2 0.1 0.0 0.1 0.0 0.0 0.0 16 F dxy 0.1 0.5 0.0 0.0 0.0 0.1 17 F s 0.4 0.8 0.0 0.6 0.1 0.1 17 F pz 0.3 0.0 0.0 0.0 0.1 0.0 17 F dxz 0.0 0.0 0.0 0.1 0.4 0.1 17 F dyz 0.0 0.1 0.1 0.1 0.2 0.0 17 F dxy 0.0 0.1 0.0 0.0 0.1 0.1 18 C s 0.1 0.0 3.4 0.0 0.4 0.0 18 C px 0.2 0.0 0.0 0.0 0.1 0.1 18 C dz2 0.1 0.0 0.5 0.1 0.0 0.6 18 C dxz 0.0 0.0 0.5 1.2 0.1 0.1 18 C dyz 0.0 0.0 0.2 0.3 0.0 0.0 18 C dx2y2 0.0 0.0 0.5 0.2 0.0 0.5 18 C dxy 1.1 0.2 2.2 0.9 0.6 0.5 19 H s 0.0 0.0 0.1 0.0 0.1 0.0 19 H pz 0.0 0.0 0.1 0.1 0.0 0.0 19 H px 0.2 0.0 1.1 0.0 0.3 0.0 19 H py 0.4 0.0 1.0 0.2 0.3 0.2 20 H s 0.0 0.0 0.2 0.0 0.0 0.0 20 H pz 0.0 0.0 1.5 0.0 0.0 0.1 20 H px 0.6 0.1 0.3 0.5 0.1 0.0 20 H py 0.0 0.0 0.5 0.0 0.1 0.2 21 C s 0.2 0.2 0.1 0.1 1.9 6.7 21 C px 0.2 0.0 0.1 0.0 0.0 0.0 21 C py 0.0 0.0 0.1 0.0 0.0 0.2 21 C dz2 0.8 0.1 0.7 0.2 0.1 0.0 21 C dxz 0.2 0.3 0.0 0.0 0.0 0.0 21 C dyz 1.2 2.7 0.0 0.0 0.0 0.3 21 C dx2y2 0.0 0.4 1.9 0.6 1.0 4.1 21 C dxy 0.1 0.2 0.0 0.0 0.5 0.9 22 H s 0.0 0.0 0.1 0.0 0.1 0.5 22 H pz 0.5 0.7 0.0 0.0 0.0 0.0 22 H px 0.0 0.3 0.6 0.2 1.4 4.7 22 H py 0.1 0.0 0.0 0.0 0.1 0.4 23 H s 0.0 0.0 0.0 0.0 0.0 0.3 23 H pz 0.5 0.0 0.2 0.0 0.4 1.2 23 H px 0.0 0.2 0.4 0.2 0.4 2.7 23 H py 0.1 0.7 0.0 0.0 0.1 0.1 24 H s 0.0 0.0 0.0 0.0 0.1 0.2 24 H pz 0.8 0.1 0.1 0.0 0.7 1.0 24 H px 0.1 0.0 0.6 0.2 0.6 2.2 24 H py 0.3 0.2 0.1 0.0 0.1 0.4 25 C s 0.8 0.3 0.8 2.9 0.5 0.3 25 C pz 0.3 0.2 0.0 0.0 0.0 0.0 25 C px 0.5 0.0 0.0 0.2 0.1 0.0 25 C py 0.0 0.0 0.2 0.1 0.5 0.0 25 C dz2 3.3 0.5 1.3 1.8 1.1 0.1 25 C dxz 0.9 0.0 0.8 1.1 0.2 0.3 25 C dyz 0.0 0.1 0.4 3.0 1.3 0.3 25 C dx2y2 0.0 0.0 0.1 6.0 4.8 1.3 25 C dxy 2.1 0.0 0.6 0.0 0.1 0.0 26 H pz 0.3 0.3 0.1 0.2 0.0 0.0 26 H px 0.4 0.2 1.4 3.3 0.7 0.2 26 H py 0.0 0.3 0.4 0.7 1.8 0.3 27 H s 0.0 0.0 0.0 0.1 0.1 0.0 27 H pz 0.4 0.0 0.0 0.3 0.6 0.0 27 H px 2.5 0.0 0.2 1.0 0.0 0.0 27 H py 0.5 0.2 0.4 1.0 1.4 0.3 28 H s 0.1 0.0 0.0 0.2 0.0 0.0 28 H pz 0.8 0.3 0.2 0.6 0.0 0.1 28 H px 0.8 0.1 0.8 3.6 0.1 0.1 28 H py 1.3 0.0 0.3 0.0 2.1 0.5 29 C s 0.2 0.0 1.4 0.9 2.4 0.0 29 C pz 0.0 0.0 0.0 0.1 0.1 0.0 29 C px 0.1 0.4 0.1 0.0 0.0 0.1 29 C py 0.3 0.1 0.0 0.6 0.0 0.0 29 C dz2 1.0 0.1 1.5 2.5 1.2 0.1 29 C dxz 0.2 1.6 0.7 0.1 0.0 0.4 29 C dyz 0.2 0.0 0.3 2.6 1.7 0.0 29 C dx2y2 3.3 0.0 0.0 10.6 1.1 0.1 29 C dxy 0.2 1.8 0.5 0.0 0.0 0.1 30 H s 0.1 0.0 0.0 0.1 0.1 0.0 30 H pz 0.0 0.1 0.0 0.8 0.1 0.0 30 H px 0.1 1.9 0.3 0.0 0.0 0.2 30 H py 0.9 0.1 1.0 1.7 0.9 0.1 31 H s 0.0 0.0 0.0 0.0 0.1 0.0 31 H pz 0.0 0.5 0.0 0.0 0.4 0.2 31 H px 0.1 0.0 0.8 0.0 2.7 0.0 31 H py 0.5 0.7 0.0 4.3 0.0 0.3 32 H pz 0.1 0.1 0.1 0.0 0.3 0.0 32 H px 0.1 0.1 0.5 0.7 1.6 0.1 32 H py 2.1 0.5 0.5 3.8 0.0 0.0 33 H s 0.0 0.0 0.1 0.0 0.0 0.0 33 H pz 0.1 0.0 1.0 0.0 0.0 0.1 33 H px 0.2 0.0 0.9 0.0 0.3 0.1 33 H py 0.0 0.0 0.0 0.3 0.1 0.2 34 F s 0.0 0.2 0.1 0.1 0.4 0.0 34 F px 0.0 0.0 0.0 0.0 0.0 0.1 34 F dz2 0.1 0.0 0.1 0.0 0.2 0.0 34 F dyz 0.0 0.4 0.0 0.0 0.0 0.0 34 F dx2y2 0.0 0.1 0.1 0.0 0.1 0.2 34 F dxy 0.0 0.2 0.1 0.0 0.0 0.0 35 F s 0.1 1.6 0.3 0.1 1.4 0.3 35 F pz 0.1 0.1 0.1 0.0 0.1 0.2 35 F dz2 0.1 0.8 0.0 0.1 0.5 0.1 35 F dyz 0.2 0.0 0.0 0.0 0.2 0.0 36 C s 0.0 0.0 0.5 0.0 0.1 0.0 36 C px 0.1 0.0 0.5 0.2 0.1 0.0 36 C py 0.8 0.0 0.7 0.2 0.1 0.1 36 C dz2 0.0 0.0 3.0 0.0 0.0 0.1 36 C dxz 2.5 0.0 0.3 0.6 0.2 0.1 36 C dyz 0.6 0.1 0.6 0.6 0.1 0.2 36 C dx2y2 0.2 0.0 0.0 0.0 0.1 0.2 36 C dxy 0.0 0.0 7.6 0.0 0.4 0.4 37 S py 0.0 0.0 0.1 0.0 0.0 0.0 38 H s 0.0 0.0 0.1 0.1 0.0 0.0 38 H pz 0.8 0.0 0.0 0.0 0.0 0.0 38 H px 0.4 0.0 1.6 0.8 0.1 0.0 38 H py 0.4 0.0 2.5 0.0 0.0 0.0 360 361 362 363 364 365 2.77425 2.77886 2.80257 2.80851 2.82451 2.82807 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.0 0.1 0.1 1.0 0.1 0 C px 0.1 0.0 0.2 0.1 0.6 0.2 0 C dz2 0.3 0.2 0.6 0.3 2.9 0.1 0 C dxz 0.3 0.3 0.0 0.0 0.2 0.2 0 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 0 C dx2y2 0.0 0.3 0.0 0.0 6.0 0.3 0 C dxy 0.1 0.7 0.3 0.2 0.6 0.9 1 C s 0.1 0.0 0.1 0.0 0.2 0.3 1 C px 0.0 0.0 0.0 0.0 0.1 0.1 1 C py 0.0 0.2 0.1 0.1 0.2 0.4 1 C dz2 0.1 0.3 0.8 0.1 0.2 0.4 1 C dxz 0.1 0.2 0.0 0.0 0.4 0.3 1 C dyz 0.4 1.8 0.2 0.0 1.5 1.3 1 C dx2y2 1.0 0.0 0.5 0.7 6.8 0.5 1 C dxy 0.0 0.1 0.3 0.1 0.0 0.0 2 C s 0.9 0.0 0.0 0.0 0.0 0.9 2 C px 0.4 0.0 0.0 0.1 0.6 0.1 2 C py 0.2 0.1 0.0 0.1 0.2 0.2 2 C dz2 0.4 0.1 0.1 0.0 0.3 0.5 2 C dxz 1.1 0.5 0.1 0.3 0.6 0.0 2 C dyz 0.3 1.7 0.3 0.0 2.8 2.9 2 C dx2y2 0.0 1.0 0.0 0.0 0.1 0.4 2 C dxy 0.3 0.0 0.0 0.0 0.0 0.2 3 C s 0.2 0.0 0.0 0.0 0.3 0.0 3 C pz 0.4 0.0 0.2 0.1 0.2 0.0 3 C px 0.4 0.0 0.0 0.1 0.1 0.0 3 C py 0.0 0.2 0.1 0.0 0.1 0.0 3 C dz2 3.6 0.2 2.4 2.9 0.7 0.1 3 C dxz 0.1 0.1 0.1 0.8 0.0 0.4 3 C dyz 0.5 0.1 0.0 0.0 0.1 1.1 3 C dx2y2 0.1 0.0 0.3 0.0 0.3 0.0 3 C dxy 4.6 0.0 0.1 0.0 0.0 1.3 4 S s 0.2 0.0 0.1 0.0 0.2 0.1 4 S py 0.1 0.0 0.0 0.1 0.0 0.1 4 S dx2y2 0.0 0.0 0.0 0.0 0.1 0.1 4 S dxy 0.2 0.0 0.0 0.1 0.1 0.0 5 H s 0.0 0.0 0.0 0.0 0.2 0.3 5 H px 0.0 0.1 0.0 0.0 2.6 0.4 5 H py 0.1 0.0 0.1 0.1 0.0 1.0 6 C s 0.2 0.0 0.1 0.2 0.0 0.0 6 C px 0.0 0.3 0.0 0.2 0.1 0.3 6 C py 0.0 0.0 0.1 0.0 0.0 0.0 6 C dz2 0.4 1.5 0.4 0.7 0.1 0.1 6 C dxz 2.3 2.5 0.0 0.0 0.3 0.0 6 C dyz 0.1 0.9 0.1 0.5 0.0 0.1 6 C dx2y2 0.4 0.1 0.0 0.4 0.0 0.0 6 C dxy 0.4 2.2 0.0 0.0 0.0 1.4 7 C s 0.0 0.4 0.0 1.0 0.0 0.0 7 C px 0.1 0.3 0.0 0.4 0.0 0.0 7 C py 0.1 0.3 0.3 0.4 0.0 0.1 7 C dz2 0.0 1.7 0.0 3.1 0.0 0.0 7 C dxz 0.0 0.0 0.3 0.3 0.0 0.1 7 C dyz 0.0 0.0 0.0 0.3 0.0 0.0 7 C dx2y2 0.1 0.1 0.7 0.2 0.0 0.8 7 C dxy 0.3 0.1 7.8 1.5 0.1 3.0 8 C s 0.0 0.1 0.0 0.0 0.2 0.1 8 C pz 0.2 0.1 0.1 0.4 0.1 0.0 8 C px 0.5 0.1 0.2 0.2 0.0 0.1 8 C py 0.5 0.3 0.1 0.2 0.0 0.3 8 C dz2 0.3 0.3 3.3 0.6 0.0 0.6 8 C dxz 0.7 0.0 0.0 0.2 0.2 0.0 8 C dyz 0.1 0.1 0.0 0.1 0.4 0.3 8 C dx2y2 0.3 0.2 0.1 0.0 0.1 0.0 8 C dxy 0.1 0.0 0.6 0.8 0.0 1.3 9 C s 0.2 0.8 0.0 0.1 0.0 0.0 9 C px 0.3 0.2 0.2 0.3 0.1 0.4 9 C py 0.1 0.0 0.0 0.2 0.0 0.1 9 C dz2 0.5 0.4 0.3 0.0 0.1 0.1 9 C dxz 0.4 5.8 1.1 2.2 0.0 0.0 9 C dyz 1.8 2.1 0.1 0.0 0.3 0.2 9 C dx2y2 0.1 0.3 0.0 0.0 0.4 0.0 9 C dxy 1.2 0.3 0.0 1.8 0.0 0.4 10 C s 0.2 0.2 0.0 0.1 1.0 0.0 10 C px 0.1 0.1 0.0 0.2 0.0 0.2 10 C py 0.0 0.5 0.0 0.0 0.1 0.2 10 C dz2 0.2 0.7 0.1 0.2 2.6 0.0 10 C dxz 0.8 0.6 0.1 0.0 1.4 1.0 10 C dyz 0.2 0.5 0.1 0.0 0.0 0.3 10 C dx2y2 0.1 0.4 0.0 0.3 0.6 0.1 10 C dxy 0.1 0.4 0.2 0.1 0.3 1.0 11 C s 0.7 0.8 0.4 1.3 0.0 0.4 11 C px 0.0 0.0 0.1 0.0 0.1 0.3 11 C py 0.1 0.2 0.4 0.3 0.0 0.6 11 C dz2 0.8 1.4 0.5 1.6 0.0 0.2 11 C dxz 0.1 2.2 0.6 0.8 0.1 0.3 11 C dyz 0.8 0.2 0.5 0.3 0.1 1.3 11 C dx2y2 2.0 1.0 0.2 2.5 0.2 0.3 11 C dxy 1.9 2.2 1.0 1.9 0.6 3.1 12 C s 0.3 1.9 0.0 0.5 0.1 0.0 12 C pz 0.2 0.1 0.0 0.1 0.0 0.0 12 C px 0.1 0.3 0.0 0.0 0.0 0.0 12 C py 0.0 0.0 1.3 0.1 0.3 2.2 12 C dz2 1.0 1.8 0.1 0.4 0.1 0.2 12 C dxz 0.0 0.9 0.0 0.1 0.0 0.0 12 C dyz 0.3 0.3 2.2 0.8 0.4 3.5 12 C dx2y2 2.7 8.0 0.0 3.6 0.0 0.0 12 C dxy 0.0 0.4 4.3 0.0 1.0 7.0 13 C s 0.2 1.3 0.8 0.2 0.6 0.8 13 C px 0.0 0.0 0.2 0.0 0.1 0.3 13 C py 0.1 0.4 0.4 0.0 0.3 0.6 13 C dz2 0.4 2.2 1.2 0.1 1.4 1.4 13 C dxz 0.0 1.5 0.5 0.1 0.5 0.2 13 C dyz 0.3 0.4 0.2 0.1 0.0 1.3 13 C dx2y2 0.9 2.3 0.0 0.9 0.6 0.2 13 C dxy 0.4 1.6 2.5 0.2 0.1 5.0 14 F s 0.0 0.2 0.3 0.8 0.0 0.2 14 F pz 0.0 0.2 0.1 0.1 0.0 0.0 14 F dz2 0.1 0.6 0.1 0.2 0.0 0.0 14 F dxz 0.1 0.1 0.1 0.0 0.0 0.0 14 F dxy 0.0 0.1 0.0 0.0 0.0 0.0 15 F s 0.4 0.1 0.2 0.1 0.0 0.2 15 F py 0.3 0.0 0.0 0.1 0.0 0.1 15 F dz2 0.0 0.1 0.3 0.0 0.0 0.3 15 F dyz 0.3 0.0 0.0 0.1 0.0 0.0 15 F dx2y2 0.0 0.0 0.3 0.1 0.1 1.0 15 F dxy 0.1 0.2 0.0 0.3 0.0 0.1 16 F s 0.5 0.1 0.0 0.4 0.0 0.1 16 F py 0.2 0.1 0.0 0.1 0.0 0.1 16 F dz2 0.2 0.1 0.1 0.2 0.1 0.1 16 F dxz 0.0 0.0 0.1 0.0 0.0 0.2 16 F dyz 0.0 0.1 0.1 0.0 0.0 0.6 16 F dx2y2 0.1 0.1 0.1 0.0 0.1 0.5 16 F dxy 0.0 0.3 0.0 0.0 0.1 0.3 17 F s 0.2 0.2 0.3 0.0 0.0 0.2 17 F pz 0.0 0.1 0.1 0.0 0.1 0.1 17 F dz2 0.0 0.2 0.1 0.0 0.1 0.0 17 F dxz 0.2 0.0 0.0 0.0 0.0 0.0 17 F dyz 0.1 0.2 0.0 0.1 0.1 0.0 18 C s 0.6 0.2 6.4 3.0 0.1 3.2 18 C px 0.1 0.1 0.0 0.1 0.0 0.1 18 C py 0.0 0.1 0.0 0.2 0.0 0.0 18 C dz2 0.1 3.2 0.7 5.5 0.2 0.0 18 C dxz 0.0 0.0 0.0 0.4 0.0 0.0 18 C dyz 0.0 0.4 0.1 0.2 0.0 0.0 18 C dx2y2 0.1 3.3 0.5 5.1 0.2 0.0 18 C dxy 0.7 2.3 0.3 2.0 0.1 0.4 19 H s 0.1 0.0 0.4 0.1 0.0 0.3 19 H pz 0.0 0.0 0.0 0.1 0.0 0.0 19 H px 0.2 0.1 3.3 1.4 0.1 1.7 19 H py 0.4 0.8 0.3 0.3 0.0 0.4 20 H s 0.0 0.0 0.3 0.3 0.0 0.2 20 H pz 0.0 1.6 2.3 4.1 0.1 0.7 20 H px 0.2 0.4 0.2 0.0 0.0 0.2 20 H py 0.2 0.5 0.3 0.2 0.0 0.6 21 C s 0.0 1.1 0.0 0.0 6.5 0.7 21 C px 0.1 0.0 0.1 0.0 0.2 0.0 21 C dz2 1.1 0.1 0.8 0.3 6.6 0.1 21 C dxz 0.1 0.0 0.0 0.0 0.1 0.0 21 C dyz 0.5 0.1 0.0 0.3 0.2 0.2 21 C dx2y2 1.4 0.2 1.4 0.8 8.2 0.3 21 C dxy 0.2 0.2 0.1 0.1 2.2 0.0 22 H s 0.0 0.1 0.0 0.0 0.2 0.1 22 H px 0.2 0.5 0.3 0.1 0.1 0.5 22 H py 0.0 0.1 0.0 0.0 4.2 0.2 23 H s 0.0 0.1 0.0 0.0 0.4 0.1 23 H pz 0.4 0.5 0.2 0.1 6.2 0.0 23 H px 0.2 0.3 0.3 0.2 0.3 0.5 24 H s 0.0 0.0 0.0 0.0 0.6 0.0 24 H pz 0.2 0.3 0.1 0.0 6.6 0.0 24 H px 0.5 0.1 0.4 0.2 0.2 0.2 24 H py 0.0 0.0 0.0 0.1 0.2 0.0 25 C s 0.0 0.1 2.7 1.1 0.0 0.8 25 C px 0.2 0.0 0.0 0.1 0.0 0.1 25 C py 0.3 0.1 0.1 0.0 0.0 0.1 25 C dz2 0.0 0.0 0.4 0.3 0.1 0.2 25 C dxz 3.4 0.2 0.3 1.7 0.2 2.6 25 C dyz 2.1 0.0 1.0 0.0 1.2 0.3 25 C dx2y2 0.9 0.0 0.3 0.6 1.9 3.2 25 C dxy 4.1 0.1 0.2 0.5 0.1 0.2 26 H s 0.0 0.0 0.3 0.0 0.0 0.2 26 H pz 1.3 0.1 0.1 0.4 0.0 0.1 26 H px 0.3 0.1 1.9 0.0 0.2 0.0 26 H py 0.0 0.0 0.7 0.6 0.3 3.0 27 H pz 0.1 0.1 0.2 0.0 0.2 0.1 27 H px 2.1 0.1 0.1 0.4 0.0 0.6 27 H py 0.0 0.1 0.6 0.8 0.2 0.5 28 H s 0.0 0.0 0.1 0.0 0.0 0.0 28 H pz 0.1 0.0 0.1 0.2 0.0 0.5 28 H px 0.3 0.1 1.6 0.5 0.1 0.1 28 H py 2.9 0.0 0.1 0.0 0.5 0.1 29 C s 3.4 0.1 2.6 2.1 0.8 0.3 29 C px 0.1 0.1 0.0 0.0 0.0 0.1 29 C py 0.1 0.1 0.1 0.1 0.0 0.0 29 C dz2 1.5 0.1 0.4 0.3 0.1 0.5 29 C dxz 3.0 1.2 0.7 0.4 0.0 0.1 29 C dyz 0.2 0.1 1.0 1.2 0.0 1.6 29 C dx2y2 0.0 0.5 0.8 1.7 0.3 1.6 29 C dxy 1.9 0.6 0.3 0.1 0.0 0.3 30 H s 0.1 0.0 0.1 0.1 0.0 0.1 30 H pz 0.0 0.0 0.2 0.4 0.0 0.2 30 H px 1.0 0.5 0.3 0.1 0.0 0.1 30 H py 2.1 0.0 0.4 0.4 0.1 0.6 31 H s 0.2 0.0 0.2 0.1 0.1 0.0 31 H pz 0.4 0.2 0.3 0.1 0.1 0.0 31 H px 2.5 0.0 2.2 1.7 0.2 0.3 31 H py 0.0 0.8 0.2 0.0 0.2 0.5 32 H s 0.1 0.0 0.1 0.2 0.1 0.0 32 H pz 0.6 0.1 0.0 0.0 0.0 0.2 32 H px 0.6 0.0 2.0 1.9 0.2 0.0 32 H py 1.0 0.0 0.0 0.0 0.4 0.6 33 H s 0.0 0.0 0.4 0.3 0.0 0.2 33 H pz 0.0 1.3 2.7 3.9 0.1 0.9 33 H px 0.2 0.1 0.5 0.1 0.0 0.4 33 H py 0.2 1.0 0.1 0.5 0.0 0.4 34 F s 0.8 0.5 0.0 0.3 0.0 0.0 34 F px 0.1 0.6 0.0 0.2 0.0 0.0 34 F dz2 0.2 0.0 0.0 0.1 0.0 0.0 34 F dxz 0.1 0.1 0.0 0.2 0.0 0.0 34 F dx2y2 0.0 0.4 0.0 0.1 0.0 0.0 34 F dxy 0.0 0.0 0.5 0.0 0.0 0.8 35 F s 0.9 0.5 0.0 0.0 0.0 0.0 35 F pz 0.1 0.2 0.0 0.1 0.0 0.0 35 F dz2 0.7 0.1 0.0 0.1 0.0 0.0 35 F dxz 0.1 0.0 0.0 0.0 0.0 0.0 35 F dyz 0.0 0.0 0.6 0.1 0.1 0.7 36 C s 0.5 0.1 0.5 0.2 0.0 0.1 36 C px 0.3 0.1 1.4 0.3 0.0 0.6 36 C py 0.2 0.2 0.5 0.1 0.0 0.1 36 C dz2 0.0 0.3 0.3 1.3 0.0 0.4 36 C dxz 0.5 0.5 0.1 0.2 0.0 0.5 36 C dyz 0.0 0.0 0.1 0.8 0.1 0.1 36 C dx2y2 0.1 1.0 0.0 2.3 0.1 0.1 36 C dxy 0.9 1.6 0.4 1.6 0.2 0.1 38 H s 0.1 0.0 0.5 0.1 0.0 0.2 38 H px 0.7 0.1 2.4 0.1 0.0 0.6 38 H py 0.1 0.1 1.8 0.9 0.0 0.3 366 367 368 369 370 371 2.84739 2.86422 2.88196 2.89742 2.89923 2.90944 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.1 0.0 0.5 0.1 0.0 0 C px 0.2 0.1 0.0 0.3 0.0 0.0 0 C dz2 0.0 1.0 0.0 1.3 0.2 0.0 0 C dxz 0.9 5.8 2.0 1.8 0.1 0.1 0 C dyz 0.0 3.3 0.5 0.5 0.2 0.2 0 C dx2y2 2.6 0.0 0.0 0.0 0.1 0.3 0 C dxy 0.5 0.1 0.0 2.7 0.4 0.2 1 C s 0.7 0.1 0.1 1.3 0.2 0.0 1 C px 0.1 0.0 0.0 0.2 0.2 0.0 1 C py 0.2 0.1 0.0 0.6 0.4 0.1 1 C dz2 0.1 0.3 0.3 3.4 0.3 0.0 1 C dxz 0.8 3.9 1.2 0.8 0.1 0.1 1 C dyz 5.7 0.0 0.6 0.0 0.3 1.0 1 C dx2y2 1.2 0.0 0.0 0.1 0.2 0.2 1 C dxy 0.1 0.1 0.1 0.8 0.0 0.0 2 C s 0.4 0.2 0.1 0.0 0.0 0.3 2 C px 0.2 0.0 0.0 0.2 0.2 0.0 2 C py 0.3 0.0 0.1 0.1 0.3 0.3 2 C dz2 0.3 0.0 0.0 0.1 0.1 0.4 2 C dxz 1.2 2.4 0.5 0.0 0.0 0.4 2 C dyz 7.7 0.1 2.0 0.5 1.1 1.5 2 C dx2y2 0.2 0.1 0.1 0.2 0.6 0.1 2 C dxy 0.4 0.1 0.0 0.3 2.5 0.5 3 C s 0.1 0.0 0.0 0.1 0.3 0.0 3 C pz 0.1 0.0 0.0 0.0 0.1 0.2 3 C px 0.2 0.0 0.1 0.0 0.3 0.0 3 C py 0.1 0.1 0.0 0.1 0.0 0.1 3 C dz2 0.6 0.0 0.7 0.7 1.1 0.8 3 C dxz 0.5 2.7 1.0 0.4 0.0 4.1 3 C dyz 0.2 1.4 0.3 0.0 1.4 1.5 3 C dx2y2 0.9 0.0 0.1 0.7 0.4 0.3 3 C dxy 0.4 0.7 1.2 0.0 0.7 0.7 4 S s 0.1 0.0 0.0 0.1 0.1 0.1 4 S py 0.0 0.0 0.0 0.1 0.0 0.0 4 S dxy 0.1 0.0 0.0 0.2 0.0 0.0 5 H s 0.1 0.0 0.0 0.5 0.3 0.0 5 H pz 0.2 0.2 0.0 0.0 0.1 0.1 5 H px 1.7 0.1 0.0 1.7 0.6 0.0 5 H py 0.0 0.1 0.0 1.4 1.0 0.1 6 C s 0.5 0.2 0.1 0.0 0.1 0.9 6 C px 0.0 0.0 0.0 0.1 0.0 0.1 6 C py 0.2 0.1 0.0 0.1 0.0 0.1 6 C dz2 0.3 0.0 0.3 0.1 1.2 0.6 6 C dxz 0.4 0.4 9.3 0.1 0.7 1.9 6 C dyz 0.4 0.2 0.2 0.0 0.0 0.0 6 C dx2y2 0.6 0.0 0.0 0.0 0.3 0.0 6 C dxy 0.0 0.0 0.3 0.2 1.2 0.0 7 C s 0.1 0.0 0.1 0.0 0.2 0.2 7 C px 0.0 0.0 0.0 0.0 0.1 0.1 7 C py 0.1 0.0 0.1 0.0 0.2 0.1 7 C dz2 0.1 0.0 0.0 0.5 1.3 0.1 7 C dxz 0.1 0.1 0.2 0.0 0.0 0.0 7 C dyz 0.1 0.0 3.0 9.6 3.0 2.1 7 C dx2y2 0.7 0.3 0.0 0.3 1.0 2.9 7 C dxy 0.1 0.6 0.9 0.3 0.1 0.5 8 C s 0.1 0.0 0.1 0.1 0.4 0.1 8 C pz 0.0 0.0 0.5 0.0 0.0 0.1 8 C px 0.3 0.1 0.2 0.2 0.0 0.0 8 C py 0.0 0.2 0.0 0.0 0.0 0.2 8 C dz2 0.0 0.2 0.3 0.5 1.8 0.0 8 C dxz 1.0 1.3 6.2 0.0 0.0 0.6 8 C dyz 0.0 1.7 0.1 0.2 1.8 2.0 8 C dx2y2 0.7 0.0 0.0 0.1 0.6 1.5 8 C dxy 1.7 1.3 2.4 0.6 0.1 0.4 9 C s 0.0 0.1 0.6 0.1 2.0 1.4 9 C px 0.0 0.1 0.0 0.3 0.0 0.4 9 C py 0.2 0.0 0.0 0.1 0.5 0.0 9 C dz2 0.3 0.2 1.9 0.3 4.5 3.4 9 C dxz 0.4 0.7 2.5 0.0 0.8 0.1 9 C dyz 0.0 0.8 3.8 0.1 0.1 0.2 9 C dx2y2 0.1 0.2 0.3 2.3 0.4 0.1 9 C dxy 0.0 0.3 0.1 0.0 3.1 0.3 10 C s 0.9 0.2 0.1 1.1 1.6 0.1 10 C px 0.1 0.1 0.1 0.5 0.2 0.3 10 C py 0.0 0.0 0.0 0.0 0.3 0.2 10 C dz2 1.3 0.4 0.6 2.4 4.3 0.3 10 C dxz 6.0 0.7 2.4 0.1 0.3 0.9 10 C dyz 0.0 1.0 1.3 0.1 0.0 0.1 10 C dx2y2 0.0 0.1 0.1 0.0 4.2 1.0 10 C dxy 0.3 0.0 0.2 1.9 0.6 1.2 11 C s 0.1 0.0 0.0 0.4 0.1 0.1 11 C px 0.0 0.2 0.2 0.1 0.2 0.0 11 C py 0.2 0.1 0.0 0.2 0.2 0.0 11 C dz2 0.2 0.1 0.0 0.1 0.3 0.0 11 C dxz 0.2 0.0 0.4 0.0 0.0 0.1 11 C dyz 0.1 0.3 0.1 0.1 0.1 0.0 11 C dx2y2 0.0 0.4 0.6 0.1 1.1 0.0 11 C dxy 0.5 0.7 0.1 0.0 0.0 0.3 12 C s 0.2 0.0 0.1 0.1 0.0 0.1 12 C px 0.2 0.0 0.0 0.1 0.0 0.0 12 C py 0.7 0.1 0.0 0.1 0.0 0.0 12 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 12 C dyz 1.1 0.2 0.1 0.1 0.0 0.1 12 C dx2y2 0.2 0.0 0.0 0.0 0.1 0.5 12 C dxy 2.2 0.4 0.1 0.5 0.0 0.0 13 C s 0.2 0.1 0.0 0.3 0.1 0.1 13 C px 0.4 0.0 0.0 0.7 0.0 0.0 13 C py 0.2 0.0 0.0 0.1 0.1 0.0 13 C dz2 0.2 0.0 0.0 0.3 0.1 0.1 13 C dxz 1.1 0.0 0.1 0.0 0.1 0.0 13 C dyz 0.0 0.1 0.2 0.2 0.0 0.1 13 C dx2y2 0.2 0.0 0.1 1.7 0.5 0.4 13 C dxy 2.9 0.0 0.0 1.6 0.3 0.0 14 F s 0.1 0.0 0.0 0.3 0.2 0.1 14 F dz2 0.1 0.0 0.1 0.0 0.0 0.0 14 F dxz 0.0 0.1 0.3 0.0 0.3 0.1 15 F s 0.1 0.0 0.1 0.0 0.2 0.0 15 F dz2 0.2 0.0 0.0 0.2 0.2 0.0 15 F dx2y2 0.1 0.1 0.0 0.0 0.0 0.0 15 F dxy 0.0 0.1 0.0 0.1 0.0 0.0 16 F s 0.3 0.0 0.0 0.3 0.2 0.2 16 F dz2 0.0 0.0 0.0 0.1 0.2 0.2 16 F dx2y2 0.2 0.0 0.0 0.1 0.0 0.0 16 F dxy 0.0 0.0 0.0 0.1 0.0 0.0 17 F s 0.2 0.0 0.0 0.0 0.1 0.0 17 F dz2 0.7 0.0 0.1 0.0 0.1 0.0 17 F dxz 0.2 0.0 0.0 0.1 0.0 0.1 17 F dxy 0.3 0.0 0.1 0.1 0.1 0.1 18 C s 0.4 0.1 0.1 0.1 0.0 0.6 18 C dz2 0.6 0.4 0.0 0.8 0.4 1.8 18 C dxz 0.3 0.0 6.1 14.2 3.4 3.1 18 C dyz 0.1 0.0 0.6 1.3 0.8 0.1 18 C dx2y2 0.7 0.5 0.1 0.1 0.8 1.1 18 C dxy 0.9 0.4 0.3 0.0 1.9 0.4 19 H pz 0.0 0.0 0.8 2.1 0.5 0.4 19 H px 0.1 0.1 0.2 0.1 0.0 0.1 19 H py 0.4 0.1 0.1 0.0 0.3 0.2 20 H s 0.0 0.0 0.0 0.0 0.0 0.1 20 H pz 0.0 0.3 0.1 0.0 0.1 0.0 20 H px 0.3 0.0 0.6 1.3 0.8 0.0 20 H py 0.4 0.0 0.1 0.5 0.0 1.3 21 C s 1.5 0.0 0.0 0.2 0.1 0.0 21 C dz2 0.5 0.0 0.0 1.4 0.3 0.3 21 C dxz 0.1 0.8 0.2 0.2 0.0 0.1 21 C dyz 0.6 19.9 3.9 3.0 0.6 0.4 21 C dx2y2 0.5 0.7 0.0 1.9 0.6 0.6 21 C dxy 0.2 0.0 0.0 0.2 0.1 0.0 22 H s 0.1 0.0 0.0 0.0 0.0 0.0 22 H pz 0.2 2.7 0.6 0.5 0.1 0.1 22 H px 0.2 0.1 0.0 0.3 0.1 0.0 22 H py 0.8 0.0 0.0 0.0 0.1 0.2 23 H s 0.2 0.0 0.0 0.0 0.0 0.0 23 H pz 1.1 0.1 0.0 0.0 0.0 0.0 23 H px 0.1 0.1 0.0 0.4 0.2 0.1 23 H py 0.1 2.5 0.5 0.4 0.1 0.1 24 H pz 0.8 0.0 0.0 0.1 0.0 0.1 24 H px 0.0 0.0 0.0 0.7 0.2 0.1 24 H py 0.0 2.2 0.5 0.3 0.1 0.0 25 C s 0.0 0.3 0.0 0.4 2.2 0.3 25 C px 0.2 0.1 0.3 0.1 0.0 0.0 25 C py 0.1 0.0 0.0 0.0 0.1 0.1 25 C dz2 0.0 0.4 0.1 0.1 0.0 0.3 25 C dxz 2.2 0.6 9.2 0.0 0.8 0.3 25 C dyz 0.1 2.1 0.3 0.5 1.3 2.8 25 C dx2y2 1.6 1.6 0.7 0.3 0.8 4.5 25 C dxy 0.7 1.1 4.3 0.2 1.1 0.1 26 H s 0.0 0.1 0.1 0.0 0.4 0.0 26 H pz 0.4 0.7 1.6 0.0 1.2 0.0 26 H px 1.0 0.0 0.4 0.1 0.4 0.3 26 H py 0.2 0.9 0.1 0.0 0.8 1.3 27 H pz 0.1 0.2 0.2 0.4 0.0 0.8 27 H px 0.7 0.2 1.8 0.0 0.4 0.0 27 H py 0.1 0.2 0.2 0.1 0.4 0.3 28 H s 0.0 0.0 0.1 0.1 0.4 0.0 28 H pz 0.3 0.0 2.4 0.0 0.1 0.2 28 H px 0.0 0.0 0.3 0.7 0.8 0.0 28 H py 0.0 0.8 0.2 0.0 1.5 1.1 29 C s 0.8 0.2 0.3 0.3 2.0 0.1 29 C px 0.1 0.1 0.0 0.0 0.0 0.1 29 C py 0.0 0.0 0.1 0.1 0.1 0.0 29 C dz2 0.4 0.6 0.1 0.0 0.0 0.2 29 C dxz 5.1 4.0 0.0 0.5 0.1 6.5 29 C dyz 0.3 1.9 0.6 0.2 0.3 2.4 29 C dx2y2 0.1 1.9 1.5 0.5 0.6 4.8 29 C dxy 2.4 2.0 0.0 0.2 0.3 1.7 30 H pz 0.0 0.3 0.5 0.3 0.0 1.0 30 H px 1.5 0.9 0.0 0.1 0.1 1.2 30 H py 0.3 0.2 0.1 0.3 0.5 0.0 31 H s 0.1 0.0 0.1 0.0 0.2 0.0 31 H pz 0.6 0.5 0.0 0.1 0.1 1.5 31 H px 0.1 0.3 0.4 0.2 0.2 0.4 31 H py 1.3 1.4 0.1 0.0 1.0 0.2 32 H s 0.0 0.1 0.0 0.0 0.3 0.1 32 H pz 0.9 1.3 0.1 0.0 0.4 0.9 32 H px 0.4 0.0 0.2 0.0 1.0 1.1 32 H py 0.0 0.3 0.3 0.0 0.5 0.8 33 H pz 0.1 0.1 0.0 0.3 0.0 0.0 33 H px 0.1 0.0 0.6 1.4 0.1 0.7 33 H py 0.8 0.2 0.4 0.2 0.6 0.3 34 F dz2 0.0 0.0 0.0 0.1 0.0 0.0 34 F dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 34 F dxy 0.1 0.2 0.0 0.3 0.4 0.0 35 F s 0.2 0.0 0.1 0.2 0.0 0.0 35 F dyz 0.1 0.0 0.0 0.0 0.0 0.0 36 C s 0.1 0.3 0.6 0.3 0.8 0.7 36 C pz 0.0 0.0 0.1 0.1 0.0 0.0 36 C px 0.4 0.0 0.0 0.0 0.3 1.0 36 C py 0.3 0.0 0.0 0.0 0.0 0.0 36 C dz2 0.3 0.0 0.3 0.0 1.2 2.8 36 C dxz 0.8 1.4 1.7 1.8 0.0 0.6 36 C dyz 0.2 1.0 0.0 4.1 4.4 0.4 36 C dx2y2 0.3 0.2 0.0 0.1 0.4 0.4 36 C dxy 0.2 0.4 0.3 0.5 0.0 0.0 37 S s 0.0 0.0 0.0 0.0 0.2 0.0 37 S px 0.0 0.0 0.0 0.0 0.1 0.1 37 S dz2 0.0 0.0 0.0 0.0 0.1 0.0 37 S dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 38 H s 0.1 0.0 0.1 0.0 0.2 0.6 38 H pz 0.1 0.1 0.2 0.3 0.0 0.2 38 H px 0.6 0.1 0.2 0.1 1.2 2.5 38 H py 0.2 0.3 0.1 0.1 0.0 0.2 372 373 374 375 376 377 2.93016 2.94076 2.95691 3.00125 3.02851 3.04194 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.1 0.0 0.1 0.0 0.2 0 C px 0.1 0.1 0.0 0.0 0.1 0.5 0 C py 0.0 0.0 0.0 0.1 0.0 0.1 0 C dz2 0.5 1.0 0.1 0.1 0.1 0.6 0 C dxz 2.3 3.3 0.1 0.0 0.1 0.1 0 C dyz 0.9 2.2 0.0 0.0 0.0 0.0 0 C dx2y2 0.3 0.0 0.0 0.0 0.0 3.1 0 C dxy 1.8 0.4 0.2 0.4 0.3 0.1 1 C s 1.2 0.9 0.1 0.3 1.1 5.4 1 C pz 0.0 0.1 0.0 0.0 0.0 0.0 1 C px 0.0 0.2 0.0 0.4 0.3 0.0 1 C py 0.2 0.1 0.0 0.4 0.1 0.0 1 C dz2 2.7 1.7 0.2 0.0 2.4 8.1 1 C dxz 1.8 5.1 0.1 0.0 0.0 0.0 1 C dyz 0.6 2.3 0.1 0.0 0.1 0.3 1 C dx2y2 0.1 0.2 0.1 0.7 0.1 0.3 1 C dxy 0.7 0.1 0.3 2.5 0.0 0.6 2 C s 0.0 0.1 0.2 4.0 0.5 0.9 2 C px 0.3 0.2 0.4 0.3 1.0 0.1 2 C py 0.6 0.4 0.3 0.1 0.2 0.5 2 C dz2 0.0 0.0 0.6 6.0 2.7 3.8 2 C dxz 2.8 12.0 0.1 0.0 0.3 0.0 2 C dyz 0.0 1.1 0.3 0.0 0.1 0.0 2 C dx2y2 0.0 0.4 0.4 3.7 0.6 3.6 2 C dxy 0.1 0.0 0.2 0.2 2.2 0.0 3 C s 0.1 0.2 0.0 0.3 1.0 0.5 3 C pz 0.3 0.1 0.3 0.0 0.0 0.0 3 C px 0.0 0.1 0.1 0.1 0.3 0.2 3 C py 0.1 0.1 0.0 0.1 0.0 0.5 3 C dz2 0.1 0.2 0.4 1.4 0.2 0.1 3 C dxz 3.3 0.7 0.7 1.1 1.1 0.5 3 C dyz 0.2 1.9 1.9 0.7 0.0 1.3 3 C dx2y2 0.2 0.2 0.5 0.4 0.1 0.0 3 C dxy 2.3 2.2 0.6 1.9 3.0 0.1 4 S s 0.0 0.0 0.0 0.0 0.1 0.0 4 S dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 4 S dxy 0.1 0.1 0.0 0.0 0.0 0.1 5 H s 0.3 0.4 0.0 0.8 0.6 0.9 5 H pz 0.3 0.9 0.0 0.0 0.0 0.0 5 H px 1.0 1.0 0.0 0.4 1.0 1.9 5 H py 0.5 0.6 0.0 1.8 1.3 1.4 6 C s 0.3 0.0 1.0 1.1 0.9 0.5 6 C px 0.1 0.1 0.3 0.2 0.2 0.6 6 C py 0.2 0.0 0.1 0.2 0.2 0.3 6 C dz2 0.0 0.0 4.0 2.3 1.4 0.8 6 C dxz 2.4 0.4 0.2 0.0 0.2 0.0 6 C dyz 0.0 0.7 0.0 0.0 0.1 0.0 6 C dx2y2 1.0 0.1 1.1 4.7 0.2 0.5 6 C dxy 0.2 0.8 0.4 1.3 0.9 1.0 7 C s 0.0 0.1 0.1 0.1 0.3 0.2 7 C px 0.0 0.0 0.0 0.1 0.0 0.1 7 C py 0.0 0.0 0.0 0.1 0.8 0.5 7 C dz2 0.2 0.2 0.5 0.0 1.0 0.2 7 C dyz 5.2 0.6 0.7 0.1 0.0 0.7 7 C dx2y2 0.0 1.1 0.2 0.5 0.7 1.7 7 C dxy 0.1 0.1 0.4 0.1 2.7 2.8 8 C s 0.1 0.2 1.1 0.1 0.1 0.2 8 C pz 0.0 0.2 0.1 0.0 0.0 0.0 8 C px 0.2 0.0 0.1 0.0 0.1 0.8 8 C py 0.1 0.0 0.1 0.3 0.1 0.1 8 C dz2 2.3 0.5 3.4 1.0 0.2 0.1 8 C dxz 0.7 0.8 3.4 0.8 1.3 3.1 8 C dyz 0.0 0.1 0.3 1.7 1.3 0.1 8 C dx2y2 0.1 0.2 0.2 0.2 0.1 2.6 8 C dxy 0.6 0.5 0.1 0.4 3.4 3.0 9 C s 0.1 0.2 2.8 0.1 0.9 0.1 9 C px 0.0 0.1 0.3 1.0 0.1 0.4 9 C py 0.2 0.0 0.3 0.6 0.1 0.3 9 C dz2 0.2 0.1 7.6 0.0 2.1 0.0 9 C dxz 0.7 1.0 0.5 0.2 0.0 0.1 9 C dyz 1.4 1.5 0.1 1.2 0.1 0.0 9 C dx2y2 0.0 0.1 0.6 0.3 0.6 6.8 9 C dxy 0.0 0.5 1.9 2.4 0.1 0.0 10 C s 0.0 0.4 0.6 0.7 0.1 0.6 10 C px 0.3 0.1 0.5 1.5 0.5 0.0 10 C py 0.1 0.1 0.1 0.2 0.1 0.7 10 C dz2 0.0 0.9 1.9 1.7 1.3 1.8 10 C dxz 1.6 5.4 0.0 0.4 0.1 0.0 10 C dyz 1.4 3.2 0.1 0.6 0.0 0.1 10 C dx2y2 2.6 1.8 4.7 0.0 0.0 0.5 10 C dxy 0.5 0.3 0.5 4.7 2.0 0.3 11 C s 0.0 0.1 0.4 0.3 0.0 0.2 11 C px 0.0 0.0 1.0 0.1 0.2 0.6 11 C py 0.0 0.2 0.1 0.0 0.0 0.0 11 C dz2 0.0 0.0 1.0 0.1 0.0 0.2 11 C dxz 0.0 0.0 0.2 0.0 0.1 0.2 11 C dyz 0.0 0.4 0.1 0.1 0.0 0.0 11 C dx2y2 0.0 0.1 2.5 0.5 0.1 0.6 11 C dxy 0.1 0.1 0.8 0.0 0.4 0.8 12 C s 0.1 0.0 0.2 0.0 0.0 0.0 12 C py 0.1 0.3 0.0 0.0 0.1 0.1 12 C dz2 0.1 0.1 0.1 0.0 0.0 0.0 12 C dyz 0.1 0.2 0.0 0.0 0.1 0.1 12 C dx2y2 0.2 0.1 0.1 0.2 0.2 0.0 12 C dxy 0.3 1.0 0.0 0.0 0.1 0.1 13 C s 0.1 0.0 0.2 0.2 0.2 0.1 13 C px 0.6 0.6 0.2 0.1 0.3 0.0 13 C py 0.0 0.0 0.1 0.0 0.0 0.0 13 C dz2 0.0 0.1 0.0 0.0 0.2 0.1 13 C dxz 0.2 0.0 0.1 0.0 0.0 0.0 13 C dyz 0.0 1.0 0.0 0.0 0.0 0.0 13 C dx2y2 0.4 0.5 0.0 0.3 0.7 0.1 13 C dxy 2.1 2.3 0.7 0.1 0.3 0.0 14 F s 0.0 0.1 0.0 0.0 0.1 0.1 14 F dxz 0.0 0.0 0.5 0.1 0.2 0.0 15 F s 0.0 0.0 0.2 0.1 0.0 0.0 15 F dz2 0.0 0.2 0.0 0.0 0.0 0.4 15 F dx2y2 0.0 0.1 0.1 0.0 0.0 0.5 15 F dxy 0.0 0.0 0.1 0.0 0.1 0.6 16 F dz2 0.0 0.0 0.1 0.2 0.1 0.1 16 F dxz 0.1 0.2 0.1 0.0 0.0 0.0 16 F dyz 0.0 0.2 0.0 0.0 0.0 0.0 16 F dxy 0.1 0.4 0.0 0.0 0.1 0.0 17 F dz2 0.2 0.1 0.1 0.0 0.0 0.0 18 C s 0.0 0.0 0.2 1.4 0.6 0.1 18 C px 0.0 0.0 0.0 0.1 0.0 0.1 18 C py 0.0 0.0 0.0 0.2 0.5 0.3 18 C dz2 0.1 0.5 0.0 0.1 1.7 1.6 18 C dxz 5.5 0.6 0.3 0.3 0.0 0.4 18 C dyz 0.6 0.0 0.2 0.1 0.1 0.1 18 C dx2y2 0.0 0.3 0.1 0.0 0.5 0.4 18 C dxy 0.1 0.3 0.0 2.2 0.2 0.2 19 H s 0.0 0.0 0.0 0.3 0.0 0.1 19 H pz 0.7 0.1 0.0 0.0 0.0 0.0 19 H px 0.0 0.0 0.1 1.3 0.0 0.3 19 H py 0.0 0.1 0.0 0.0 0.1 0.2 20 H s 0.0 0.0 0.0 0.2 0.4 0.1 20 H pz 0.0 0.0 0.1 0.6 0.3 0.0 20 H px 0.5 0.0 0.1 0.0 0.0 0.1 20 H py 0.2 0.2 0.1 0.2 1.1 0.5 21 C s 0.4 0.0 0.0 0.8 0.1 0.2 21 C px 0.0 0.0 0.0 0.1 0.0 0.2 21 C dz2 0.4 0.0 0.0 0.6 0.0 0.8 21 C dxz 0.2 0.4 0.0 0.0 0.0 0.0 21 C dyz 3.6 6.7 0.1 0.0 0.1 0.0 21 C dx2y2 0.1 0.6 0.1 0.0 0.2 0.0 21 C dxy 0.1 0.0 0.0 0.4 0.1 0.5 22 H pz 0.4 0.8 0.0 0.0 0.0 0.0 22 H px 0.2 0.0 0.0 0.2 0.0 0.1 22 H py 0.1 0.0 0.0 0.2 0.1 0.0 23 H s 0.1 0.0 0.0 0.2 0.0 0.1 23 H pz 0.1 0.1 0.0 0.3 0.0 0.1 23 H px 0.2 0.0 0.0 0.3 0.0 0.4 23 H py 0.5 0.8 0.0 0.0 0.0 0.1 24 H s 0.0 0.0 0.0 0.2 0.0 0.1 24 H pz 0.0 0.0 0.0 0.4 0.0 0.1 24 H px 0.2 0.1 0.0 0.3 0.0 0.3 24 H py 0.4 0.8 0.0 0.0 0.0 0.1 25 C s 1.8 0.9 5.9 1.0 0.5 0.5 25 C pz 0.1 0.0 0.4 0.1 0.1 0.1 25 C px 0.1 0.1 0.2 0.2 0.0 0.0 25 C py 0.0 0.0 0.0 0.1 0.0 0.0 25 C dz2 0.2 0.1 1.0 0.3 1.0 0.5 25 C dxz 0.6 0.0 1.9 0.2 2.2 1.4 25 C dyz 0.1 0.1 0.1 0.1 0.7 0.0 25 C dx2y2 0.0 0.0 0.9 0.8 0.1 0.0 25 C dxy 0.9 0.1 0.4 0.0 1.0 0.0 26 H s 0.0 0.0 1.0 0.1 0.1 0.1 26 H pz 0.0 0.0 1.3 0.0 0.7 0.0 26 H px 0.2 0.2 3.5 0.3 0.2 0.2 26 H py 0.2 0.0 1.0 0.3 0.2 0.2 27 H s 0.2 0.0 0.9 0.4 0.1 0.1 27 H pz 0.5 0.1 1.2 0.8 0.5 0.1 27 H px 0.0 0.0 1.1 0.1 0.5 0.0 27 H py 0.8 0.2 2.5 0.7 0.3 0.4 28 H s 0.4 0.2 0.4 0.0 0.1 0.0 28 H pz 0.5 0.1 0.0 0.1 0.6 0.5 28 H px 1.6 0.7 1.8 0.1 0.5 0.0 28 H py 0.0 0.1 0.4 0.0 0.1 0.0 29 C s 0.1 0.7 0.2 2.2 3.1 0.7 29 C pz 0.0 0.0 0.1 0.3 0.6 0.2 29 C px 0.0 0.1 0.1 0.0 0.0 0.1 29 C py 0.0 0.1 0.0 0.3 0.0 0.0 29 C dz2 0.0 0.0 0.5 1.0 3.4 0.6 29 C dxz 8.0 0.2 0.5 1.1 1.7 0.0 29 C dyz 0.1 0.9 0.8 0.0 0.0 0.8 29 C dx2y2 0.7 1.1 1.7 0.5 0.0 0.2 29 C dxy 1.8 0.4 0.4 0.4 0.2 0.0 30 H s 0.0 0.0 0.1 0.9 0.6 0.2 30 H pz 0.1 0.0 1.1 1.2 0.9 0.0 30 H px 1.5 0.0 0.2 0.1 0.3 0.0 30 H py 0.0 0.2 0.0 1.9 1.3 0.6 31 H s 0.0 0.0 0.0 0.2 0.5 0.3 31 H pz 1.5 0.0 0.2 0.3 1.5 0.2 31 H px 0.0 0.0 0.1 0.6 1.3 0.3 31 H py 0.1 0.5 0.1 0.1 0.1 0.7 32 H s 0.0 0.3 0.1 0.0 0.6 0.0 32 H pz 1.2 0.7 0.1 0.1 0.1 0.2 32 H px 0.0 0.5 1.0 0.3 1.3 0.0 32 H py 0.5 0.6 0.1 0.1 1.5 0.1 33 H s 0.0 0.0 0.0 0.3 0.2 0.2 33 H pz 0.0 0.0 0.0 1.0 0.4 0.2 33 H px 0.6 0.2 0.0 0.0 0.0 0.0 33 H py 0.1 0.1 0.1 0.2 0.7 0.8 34 F dz2 0.0 0.0 0.1 0.1 0.0 0.1 34 F dxz 0.0 0.0 0.0 0.1 0.0 0.0 34 F dxy 0.0 0.5 0.1 0.0 0.2 0.0 35 F dx2y2 0.0 0.0 0.1 0.0 0.0 0.1 36 C s 0.0 0.4 0.4 0.2 3.8 2.0 36 C px 0.0 0.2 0.2 1.0 0.1 0.5 36 C py 0.1 0.0 0.0 0.1 0.1 0.2 36 C dz2 0.1 1.8 0.2 0.5 5.6 3.0 36 C dxz 1.0 0.0 0.4 0.0 0.1 0.2 36 C dyz 2.8 0.4 2.8 0.1 0.6 0.0 36 C dx2y2 0.1 0.3 0.0 0.3 0.1 0.8 36 C dxy 0.1 0.3 0.3 0.8 0.2 0.6 37 S py 0.0 0.0 0.1 0.0 0.0 0.0 37 S dx2y2 0.0 0.0 0.3 0.1 0.0 0.1 38 H s 0.0 0.1 0.2 0.9 0.6 0.0 38 H pz 0.1 0.0 0.0 0.0 0.0 0.1 38 H px 0.1 0.5 0.8 2.7 2.2 0.0 38 H py 0.0 0.0 0.1 0.0 0.4 0.0 378 379 380 381 382 383 3.06907 3.08498 3.11370 3.13443 3.18315 3.20483 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.5 0.1 1.9 0.1 0.2 0.0 0 C px 0.3 1.2 1.1 0.1 0.2 0.0 0 C py 0.8 0.6 0.2 0.0 0.0 0.0 0 C dz2 0.8 0.1 1.6 0.2 0.0 0.0 0 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 0 C dx2y2 1.5 6.8 4.3 0.6 0.3 0.1 0 C dxy 0.4 0.0 5.6 0.3 0.7 0.4 1 C s 0.3 0.7 1.7 0.2 0.1 0.0 1 C px 0.1 0.8 1.9 0.3 0.4 0.0 1 C py 1.0 0.1 0.8 0.0 0.0 0.0 1 C dz2 0.0 0.3 1.7 0.9 0.1 0.0 1 C dxz 0.0 0.1 0.1 0.0 0.0 0.0 1 C dx2y2 0.4 1.3 4.9 1.1 2.6 0.4 1 C dxy 2.0 0.1 3.1 0.0 0.2 0.0 2 C s 0.4 0.5 0.7 2.1 0.1 0.2 2 C px 0.1 0.9 0.3 0.7 0.3 0.1 2 C py 0.2 0.3 0.0 0.4 0.1 0.1 2 C dz2 0.1 0.9 0.8 4.4 0.4 0.3 2 C dyz 0.0 0.0 0.1 0.2 0.0 0.1 2 C dx2y2 0.3 0.8 4.3 0.4 0.2 0.0 2 C dxy 0.0 1.8 0.4 1.0 0.1 0.1 3 C s 0.0 0.1 0.3 0.2 0.1 0.1 3 C pz 0.0 0.0 0.1 0.1 0.6 0.1 3 C px 0.0 0.0 0.0 0.5 0.0 0.0 3 C py 0.0 0.2 0.0 1.6 0.0 0.5 3 C dz2 0.0 0.1 0.2 4.0 2.1 0.6 3 C dxz 0.0 0.0 0.1 0.5 0.0 0.1 3 C dyz 0.3 0.9 0.1 4.1 0.6 2.6 3 C dx2y2 0.0 0.0 0.9 5.3 0.0 0.2 3 C dxy 0.0 0.3 0.6 3.4 0.0 0.2 4 S s 0.0 0.2 0.2 0.1 0.0 0.0 4 S px 0.0 0.1 0.1 0.0 0.0 0.0 5 H s 1.0 0.0 0.6 0.2 0.3 0.0 5 H px 1.0 0.0 1.6 0.5 0.7 0.0 5 H py 1.2 0.0 0.0 0.1 0.1 0.1 6 C s 0.3 0.5 0.2 0.5 0.7 0.0 6 C px 0.2 0.2 0.1 0.0 0.1 0.0 6 C py 0.0 0.0 0.0 0.2 0.4 0.0 6 C dz2 0.5 0.6 0.2 0.8 0.7 0.0 6 C dxz 0.0 0.1 0.1 0.0 0.1 0.2 6 C dx2y2 0.0 0.5 2.2 0.4 0.6 0.0 6 C dxy 0.1 2.8 0.5 0.0 0.4 0.0 7 C s 0.5 0.4 0.4 0.1 1.0 0.0 7 C px 0.3 0.1 0.1 0.1 0.4 0.0 7 C py 0.4 0.6 0.0 0.1 1.1 0.1 7 C dz2 0.5 0.9 0.6 0.4 0.1 0.1 7 C dyz 0.2 0.0 0.2 0.0 0.0 0.0 7 C dx2y2 0.5 0.2 0.6 0.1 5.4 0.5 7 C dxy 0.9 2.1 0.0 0.3 0.7 0.1 8 C s 0.1 0.0 0.0 0.1 0.2 0.1 8 C pz 0.0 0.0 0.0 0.0 0.0 2.4 8 C px 0.3 0.0 0.5 0.1 0.0 0.1 8 C py 0.0 0.1 0.0 1.5 0.0 0.2 8 C dz2 0.1 0.0 0.0 2.1 0.6 15.1 8 C dxz 0.7 0.0 2.1 0.0 0.1 0.1 8 C dyz 0.1 0.4 0.1 6.7 0.0 1.7 8 C dx2y2 0.2 1.1 0.0 3.9 1.6 0.4 8 C dxy 1.2 0.9 2.6 0.3 0.2 1.4 9 C s 0.0 0.7 0.1 0.4 0.2 0.0 9 C px 0.0 0.6 0.0 0.1 0.0 0.0 9 C py 0.1 0.0 0.1 0.1 0.3 0.0 9 C dz2 0.0 0.4 0.0 0.7 0.2 0.0 9 C dxz 0.0 0.0 0.0 0.2 0.1 0.0 9 C dyz 0.0 0.2 0.0 0.1 0.0 0.1 9 C dx2y2 0.9 0.0 0.5 0.0 5.2 0.0 9 C dxy 0.5 0.2 0.2 0.5 0.3 0.1 10 C s 0.1 0.3 0.4 0.3 0.1 0.1 10 C px 0.0 0.8 0.0 0.2 0.1 0.1 10 C py 0.1 0.2 0.0 0.0 0.4 0.0 10 C dz2 0.1 0.2 0.7 1.1 0.1 0.0 10 C dxz 0.0 0.2 0.1 0.1 0.0 0.0 10 C dx2y2 0.0 1.8 3.5 0.5 0.4 0.5 10 C dxy 0.8 3.3 0.1 0.1 0.2 0.0 11 C px 0.1 0.0 0.0 0.0 0.3 0.0 11 C dx2y2 0.3 0.0 0.0 0.0 0.1 0.0 11 C dxy 0.0 0.0 0.1 0.1 0.5 0.0 12 C dx2y2 0.0 0.2 0.1 0.0 0.0 0.0 13 C s 0.0 0.1 0.1 0.2 0.0 0.0 13 C px 0.0 0.0 0.2 0.2 0.0 0.0 13 C dz2 0.0 0.0 0.1 0.1 0.0 0.0 13 C dx2y2 0.1 0.5 0.0 0.1 0.0 0.0 13 C dxy 0.0 0.0 0.3 0.3 0.0 0.1 14 F dxy 0.0 0.0 0.0 0.0 0.1 0.0 15 F dz2 0.0 0.0 0.1 0.0 0.5 0.0 15 F dx2y2 0.0 0.1 0.0 0.0 0.2 0.0 15 F dxy 0.0 0.0 0.0 0.1 0.7 0.0 16 F dz2 0.0 0.2 0.1 0.0 0.1 0.1 16 F dxz 0.0 0.0 0.2 0.1 0.0 0.1 16 F dxy 0.0 0.0 0.2 0.1 0.1 0.0 17 F s 0.0 0.1 0.1 0.0 0.0 0.0 17 F dxz 0.0 0.0 0.3 0.0 0.0 0.0 17 F dx2y2 0.0 0.1 0.2 0.0 0.1 0.0 17 F dxy 0.0 0.0 0.0 0.1 0.1 0.0 18 C s 2.9 1.9 0.4 0.0 0.0 0.0 18 C pz 0.0 0.1 0.0 0.1 0.0 0.1 18 C px 0.6 0.1 0.4 0.1 3.2 0.7 18 C py 1.4 1.5 0.1 0.0 0.9 0.3 18 C dz2 2.7 4.7 0.1 0.0 6.7 1.5 18 C dxz 0.1 0.3 0.0 0.1 0.0 0.1 18 C dyz 0.3 0.4 0.0 0.1 0.2 0.3 18 C dx2y2 1.6 1.7 0.4 0.1 2.2 0.9 18 C dxy 7.8 3.2 2.4 0.1 2.1 0.2 19 H s 1.0 0.3 0.5 0.2 3.4 0.8 19 H px 3.4 1.0 1.4 0.4 6.7 1.3 20 H s 0.9 0.8 0.1 0.1 0.8 0.5 20 H pz 1.3 0.7 0.2 0.1 0.3 0.4 20 H py 1.8 1.9 0.1 0.1 1.2 0.5 21 C s 3.5 1.7 0.6 0.0 0.0 0.0 21 C px 0.8 1.6 0.8 0.4 0.5 0.2 21 C py 1.6 0.6 1.9 0.0 0.2 0.2 21 C dz2 5.2 7.9 1.3 1.4 1.2 0.2 21 C dxz 0.0 0.0 0.0 0.1 0.0 0.2 21 C dyz 0.3 0.2 0.0 0.0 0.0 0.0 21 C dx2y2 2.5 0.6 4.8 0.0 0.0 0.0 21 C dxy 6.8 3.4 4.5 0.0 0.8 1.0 22 H s 0.8 0.0 2.6 0.1 0.6 0.4 22 H px 0.7 0.1 0.9 0.0 0.4 0.2 22 H py 2.0 0.1 6.6 0.2 0.8 0.4 23 H s 1.2 1.1 0.0 0.2 0.1 0.1 23 H pz 1.6 0.9 0.1 0.1 0.1 0.1 23 H px 2.0 2.3 0.2 0.4 0.2 0.1 23 H py 0.5 0.5 0.0 0.1 0.0 0.0 24 H s 1.3 1.3 0.0 0.1 0.1 0.0 24 H pz 2.2 1.6 0.1 0.0 0.1 0.0 24 H px 1.8 2.3 0.2 0.2 0.2 0.0 24 H py 0.4 0.5 0.0 0.0 0.0 0.0 25 C s 0.1 0.1 0.0 0.2 0.1 2.4 25 C pz 0.0 0.0 0.0 0.4 0.1 3.4 25 C py 0.0 0.3 0.0 0.4 0.0 0.4 25 C dz2 0.3 0.0 0.0 0.4 1.0 20.7 25 C dxz 0.3 0.0 1.0 0.1 0.1 1.0 25 C dyz 0.0 1.1 0.0 4.5 0.1 0.8 25 C dx2y2 0.1 0.1 0.2 0.0 0.0 0.3 25 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 26 H s 0.1 0.0 0.0 0.0 0.1 1.1 26 H pz 0.0 0.0 0.2 0.1 0.0 1.2 26 H px 0.0 0.1 0.0 0.1 0.2 1.3 26 H py 0.1 0.0 0.0 0.3 0.1 0.9 27 H s 0.0 0.3 0.0 0.9 0.0 0.5 27 H pz 0.0 0.1 0.0 0.1 0.0 0.9 27 H px 0.0 0.1 0.2 0.0 0.0 0.1 27 H py 0.0 0.8 0.0 2.3 0.1 0.7 28 H s 0.0 0.0 0.0 0.0 0.0 2.2 28 H pz 0.3 0.0 0.2 0.2 0.1 1.0 28 H px 0.0 0.1 0.0 0.0 0.0 3.5 28 H py 0.0 0.0 0.0 0.1 0.0 0.8 29 C s 0.0 0.0 0.3 0.9 0.7 0.0 29 C pz 0.0 0.0 0.2 1.1 0.6 0.0 29 C py 0.0 0.0 0.0 0.4 0.5 1.3 29 C dz2 0.0 0.1 1.6 2.3 5.6 0.0 29 C dxz 0.0 0.1 0.0 0.5 0.0 0.1 29 C dyz 0.1 0.1 0.0 6.4 0.0 0.1 29 C dx2y2 0.0 0.0 0.0 0.0 0.3 2.9 29 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 30 H s 0.0 0.0 0.1 1.7 0.0 0.8 30 H pz 0.0 0.0 0.2 0.4 0.1 1.0 30 H py 0.1 0.0 0.1 3.6 0.0 0.7 31 H s 0.0 0.0 0.1 0.1 0.5 0.4 31 H pz 0.0 0.1 0.1 0.2 0.3 0.1 31 H px 0.0 0.0 0.1 0.0 0.8 0.3 31 H py 0.1 0.0 0.1 0.5 0.2 0.4 32 H s 0.0 0.1 0.2 0.0 0.7 0.2 32 H pz 0.0 0.0 0.1 0.7 0.3 0.1 32 H px 0.0 0.2 0.3 0.0 1.0 0.1 32 H py 0.0 0.2 0.1 0.4 0.5 0.2 33 H s 0.8 1.0 0.1 0.0 0.5 0.0 33 H pz 1.8 1.6 0.2 0.0 0.3 0.0 33 H px 0.0 0.0 0.0 0.0 0.1 0.0 33 H py 0.9 1.6 0.0 0.0 0.7 0.0 34 F dxz 0.0 0.1 0.0 0.0 0.0 0.0 36 C s 0.3 0.2 0.7 1.9 0.8 0.4 36 C px 1.7 0.3 0.3 0.0 0.2 0.1 36 C py 0.1 0.2 0.1 0.2 1.0 0.3 36 C dz2 0.1 0.0 1.1 3.2 0.6 0.7 36 C dxz 0.1 0.0 0.0 0.2 0.1 1.1 36 C dyz 0.0 0.1 0.0 0.1 0.3 0.2 36 C dx2y2 1.5 0.2 0.4 0.2 4.5 0.2 36 C dxy 0.9 1.0 0.2 0.3 4.4 2.3 37 S s 0.0 0.1 0.0 0.0 0.2 0.0 37 S px 0.0 0.0 0.0 0.0 0.2 0.0 38 H s 1.5 0.3 0.0 0.3 0.1 0.0 38 H px 3.3 0.4 0.0 0.9 0.0 0.1 38 H py 0.2 0.0 0.0 0.0 0.8 0.2 384 385 386 387 388 389 3.21545 3.24574 3.25176 3.25775 3.26440 3.30190 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C dz2 0.0 0.0 0.0 0.1 0.0 0.0 0 C dyz 0.0 1.2 0.2 0.1 0.0 0.0 0 C dx2y2 0.3 0.0 0.0 0.3 1.5 0.2 0 C dxy 0.1 0.0 0.0 0.2 1.0 0.1 1 C px 0.0 0.0 0.0 0.0 0.5 0.1 1 C py 0.0 0.0 0.0 0.4 0.3 0.0 1 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 1 C dyz 0.1 0.2 0.0 0.0 0.0 0.0 1 C dx2y2 0.0 0.0 0.0 1.1 0.2 0.0 1 C dxy 0.0 0.0 0.0 0.5 2.2 0.3 2 C s 0.0 0.0 0.0 0.1 0.9 0.0 2 C px 0.2 0.0 0.0 0.4 0.8 0.2 2 C py 0.0 0.0 0.0 0.4 0.1 0.0 2 C dz2 0.1 0.0 0.0 0.0 0.2 0.1 2 C dxz 0.6 0.0 0.0 0.1 0.2 0.3 2 C dyz 0.0 0.0 0.0 0.0 0.0 0.3 2 C dx2y2 0.1 0.0 0.0 1.0 0.0 0.0 2 C dxy 0.1 0.1 0.0 3.4 1.4 0.1 3 C s 0.3 0.0 0.1 0.2 0.0 0.0 3 C pz 2.6 0.0 0.3 0.1 0.0 0.0 3 C px 0.0 0.0 0.0 0.4 0.0 0.7 3 C py 0.1 0.0 0.1 0.3 0.0 0.0 3 C dz2 8.1 0.0 0.6 0.9 0.0 0.1 3 C dxz 0.0 0.0 0.0 0.6 0.1 0.9 3 C dyz 6.7 0.0 1.1 0.1 0.3 0.1 3 C dx2y2 1.5 0.0 0.3 0.1 0.0 0.0 3 C dxy 0.1 0.0 0.0 1.7 0.0 1.1 4 S s 0.0 0.0 0.0 0.0 0.0 0.1 5 H s 0.0 0.0 0.0 0.2 0.8 0.1 5 H px 0.0 0.0 0.0 0.0 0.3 0.0 5 H py 0.0 0.0 0.0 0.4 1.1 0.1 6 C s 0.0 0.0 0.0 0.1 1.3 0.0 6 C px 0.0 0.1 0.0 1.2 1.1 0.0 6 C py 0.0 0.0 0.0 0.1 0.4 0.1 6 C dz2 0.1 0.0 0.0 0.1 0.4 0.0 6 C dxz 0.1 0.0 0.0 0.1 0.5 0.0 6 C dyz 0.0 0.0 0.0 0.1 0.2 0.0 6 C dx2y2 0.5 0.0 0.0 2.6 0.8 0.3 6 C dxy 0.0 0.3 0.0 6.4 4.1 0.1 7 C s 0.1 0.0 0.0 0.0 0.0 0.1 7 C py 0.1 0.0 0.0 0.2 0.0 0.1 7 C dxz 0.0 0.1 1.0 0.0 0.0 0.0 7 C dyz 0.1 0.0 0.5 0.1 0.0 0.0 7 C dx2y2 0.4 0.0 0.0 0.0 0.0 0.5 7 C dxy 0.1 0.0 0.0 0.1 0.3 0.2 8 C s 0.0 0.0 0.0 0.2 0.0 0.0 8 C pz 0.4 0.0 0.2 0.3 0.0 0.0 8 C px 0.0 0.0 0.0 0.6 0.0 0.0 8 C py 1.2 0.0 0.1 0.0 0.2 0.0 8 C dz2 0.0 0.0 0.2 1.0 0.4 0.0 8 C dxz 0.0 0.1 0.0 2.7 0.2 0.1 8 C dyz 9.9 0.0 2.2 0.1 0.1 0.0 8 C dx2y2 0.8 0.0 0.2 0.8 0.3 0.0 8 C dxy 0.7 0.1 0.0 2.9 0.0 0.0 9 C s 0.0 0.0 0.0 0.4 0.5 0.1 9 C px 0.0 0.0 0.0 0.1 0.5 0.0 9 C py 0.0 0.0 0.0 0.2 0.8 0.0 9 C dz2 0.0 0.0 0.0 0.1 0.8 0.0 9 C dxz 0.0 0.0 0.0 0.1 0.0 0.0 9 C dyz 0.0 0.0 0.0 0.0 0.1 0.0 9 C dx2y2 0.3 0.3 0.0 5.4 1.1 0.3 9 C dxy 0.0 0.2 0.0 0.4 10.4 0.2 10 C s 0.1 0.0 0.0 0.5 0.2 0.1 10 C px 0.0 0.0 0.0 0.1 0.1 0.1 10 C py 0.0 0.0 0.0 0.2 0.4 0.0 10 C dz2 0.0 0.0 0.0 0.2 0.6 0.1 10 C dx2y2 0.0 0.0 0.0 0.0 3.8 0.0 10 C dxy 0.0 0.0 0.0 0.0 5.4 0.7 11 C px 0.0 0.0 0.0 0.2 0.0 0.0 11 C dx2y2 0.0 0.0 0.0 0.0 0.3 0.0 11 C dxy 0.0 0.0 0.0 0.3 0.3 0.0 13 C dx2y2 0.0 0.0 0.0 0.0 0.4 0.1 13 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 14 F dxz 0.0 0.0 0.0 0.0 0.1 0.0 14 F dx2y2 0.0 0.0 0.0 0.4 1.0 0.0 14 F dxy 0.0 0.0 0.0 0.5 0.9 0.1 15 F dz2 0.0 0.1 0.0 0.2 2.3 0.0 15 F dxz 0.0 0.0 0.0 0.1 0.0 0.0 15 F dyz 0.0 0.0 0.0 0.2 0.5 0.0 15 F dx2y2 0.0 0.0 0.0 0.2 0.8 0.0 15 F dxy 0.0 0.1 0.0 0.8 1.1 0.0 16 F dz2 0.0 0.0 0.0 0.0 1.7 0.0 16 F dxz 0.0 0.0 0.0 0.0 0.6 0.0 16 F dyz 0.0 0.0 0.0 0.0 0.0 0.1 16 F dx2y2 0.0 0.0 0.0 0.0 0.4 0.2 16 F dxy 0.0 0.0 0.0 0.0 0.7 0.0 17 F dz2 0.0 0.0 0.0 0.1 0.1 0.0 17 F dx2y2 0.1 0.0 0.0 0.0 1.5 0.0 17 F dxy 0.0 0.0 0.0 0.1 0.3 0.1 18 C pz 1.0 1.2 8.9 0.1 0.0 0.0 18 C px 1.3 0.0 0.0 0.1 0.1 0.2 18 C py 0.2 0.0 0.2 0.2 0.0 0.1 18 C dz2 2.8 0.0 0.4 0.8 0.0 0.3 18 C dxz 0.9 0.4 2.7 0.0 0.0 0.0 18 C dyz 2.0 3.8 29.8 0.1 0.0 0.0 18 C dx2y2 1.4 0.1 1.2 0.1 0.3 1.1 18 C dxy 0.5 0.0 0.0 0.1 0.1 0.0 19 H s 1.4 0.0 0.1 0.1 0.1 0.3 19 H px 2.5 0.0 0.1 0.1 0.2 0.5 20 H s 0.1 0.9 7.0 0.0 0.0 0.1 20 H pz 0.2 1.0 7.2 0.0 0.0 0.1 20 H px 0.0 0.1 0.5 0.0 0.0 0.0 20 H py 0.0 0.6 4.2 0.0 0.0 0.0 21 C pz 0.1 9.9 1.0 0.2 0.1 0.0 21 C px 0.0 0.0 0.0 2.3 0.9 0.0 21 C py 0.1 0.1 0.0 0.8 1.1 0.0 21 C dz2 0.0 0.5 0.1 4.1 1.4 0.0 21 C dxz 0.4 34.4 3.6 0.7 0.3 0.0 21 C dyz 0.0 1.7 0.2 0.2 0.0 0.0 21 C dx2y2 0.0 0.0 0.0 0.4 0.0 0.0 21 C dxy 0.2 0.0 0.0 6.2 5.8 0.2 22 H s 0.0 0.0 0.0 3.1 2.2 0.1 22 H px 0.0 0.0 0.0 2.4 1.6 0.0 22 H py 0.0 0.0 0.0 2.7 2.1 0.0 23 H s 0.1 6.5 0.7 1.4 0.0 0.0 23 H pz 0.1 7.5 0.8 1.3 0.0 0.0 23 H px 0.1 3.9 0.4 0.9 0.0 0.0 23 H py 0.0 0.1 0.0 0.0 0.0 0.0 24 H s 0.0 7.4 0.8 0.1 0.4 0.0 24 H pz 0.1 9.3 0.9 0.1 0.5 0.0 24 H px 0.0 3.6 0.4 0.1 0.2 0.0 25 C s 0.2 0.0 0.0 0.1 0.0 0.0 25 C pz 0.4 0.0 0.1 0.2 0.0 0.0 25 C px 0.0 0.0 0.0 1.1 0.4 0.0 25 C py 0.4 0.0 0.1 0.1 1.4 0.0 25 C dz2 1.7 0.0 0.9 1.3 0.7 0.0 25 C dxz 0.0 0.1 0.0 3.1 0.9 0.0 25 C dyz 0.0 0.1 0.3 0.8 2.0 0.0 25 C dx2y2 1.9 0.1 0.0 1.1 2.7 0.0 25 C dxy 0.4 0.0 0.0 1.2 0.0 0.0 26 H s 0.0 0.0 0.1 0.7 0.1 0.0 26 H px 0.1 0.0 0.1 0.7 0.1 0.0 26 H py 0.0 0.0 0.0 0.6 0.1 0.0 27 H s 0.8 0.0 0.0 0.6 1.2 0.0 27 H pz 1.6 0.0 0.1 0.4 0.4 0.0 27 H py 0.6 0.0 0.0 0.9 1.6 0.0 28 H s 0.0 0.0 0.1 0.7 1.2 0.0 28 H pz 0.0 0.0 0.0 0.0 0.2 0.0 28 H px 0.0 0.1 0.1 1.1 1.6 0.0 28 H py 0.1 0.0 0.0 0.2 0.3 0.0 29 C s 1.2 0.0 0.1 0.1 0.0 0.0 29 C pz 2.3 0.0 0.2 0.1 0.0 0.0 29 C px 0.1 0.0 0.0 0.2 0.1 10.2 29 C py 0.6 0.0 0.1 0.4 0.4 0.0 29 C dz2 15.5 0.0 1.1 0.7 0.2 0.3 29 C dxz 0.4 0.0 0.0 0.7 0.2 9.1 29 C dyz 0.0 0.0 0.0 0.0 0.8 0.0 29 C dx2y2 0.1 0.0 0.0 0.7 0.5 0.1 29 C dxy 0.2 0.0 0.0 0.3 0.4 27.4 30 H s 0.1 0.0 0.0 0.1 0.3 0.0 30 H pz 0.8 0.0 0.1 0.1 0.1 0.0 30 H py 0.0 0.0 0.0 0.1 0.5 0.0 31 H s 1.8 0.0 0.1 0.6 0.0 7.0 31 H pz 0.7 0.0 0.0 0.1 0.0 0.8 31 H px 2.8 0.0 0.3 0.7 0.0 7.8 31 H py 0.8 0.0 0.0 0.3 0.0 2.6 32 H s 0.7 0.0 0.0 0.0 0.4 7.9 32 H pz 0.4 0.0 0.0 0.1 0.0 0.6 32 H px 1.1 0.0 0.1 0.0 0.5 8.3 32 H py 0.2 0.0 0.0 0.0 0.2 4.0 33 H s 1.6 0.7 5.8 0.2 0.0 0.0 33 H pz 2.1 1.0 7.7 0.3 0.0 0.1 33 H px 0.2 0.1 0.8 0.0 0.0 0.0 33 H py 0.8 0.2 1.7 0.1 0.0 0.0 34 F dxy 0.0 0.0 0.0 0.0 0.6 0.1 35 F dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 35 F dxy 0.0 0.0 0.0 0.0 0.1 0.0 36 C s 0.2 0.0 0.0 0.3 0.0 0.0 36 C py 0.2 0.0 0.0 0.3 0.0 0.1 36 C dz2 0.3 0.0 0.0 0.8 0.0 0.0 36 C dxz 0.1 0.0 0.4 0.0 0.1 0.0 36 C dyz 0.0 0.0 0.0 0.2 0.0 0.1 36 C dx2y2 0.8 0.0 0.0 1.6 0.0 0.1 36 C dxy 1.6 0.0 0.1 0.4 0.2 0.1 38 H s 0.2 0.0 0.0 0.5 0.0 0.0 38 H px 0.2 0.0 0.0 0.7 0.0 0.0 38 H py 0.3 0.0 0.0 0.2 0.0 0.0 390 391 392 393 394 395 3.31033 3.33188 3.34200 3.34932 3.37722 3.42368 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.0 0.7 0.1 0.2 0.0 0 C px 0.1 0.0 0.5 0.0 0.1 0.0 0 C dz2 0.2 0.0 1.1 0.3 0.2 0.0 0 C dx2y2 0.7 0.2 3.5 0.0 0.5 0.0 0 C dxy 0.5 0.0 4.9 1.5 0.9 0.0 1 C s 0.1 0.0 0.9 0.4 0.0 0.0 1 C px 0.1 0.1 0.6 0.1 0.2 0.0 1 C py 0.0 0.0 0.2 0.1 0.1 0.0 1 C dz2 0.1 0.1 0.5 0.2 0.0 0.0 1 C dx2y2 0.5 0.2 6.9 0.5 2.0 0.0 1 C dxy 0.0 0.3 0.5 1.4 0.0 0.0 2 C s 0.0 0.1 0.4 0.1 0.2 0.0 2 C px 0.1 0.1 0.2 0.1 0.1 0.0 2 C py 0.0 0.2 0.2 0.2 0.1 0.0 2 C dz2 0.0 0.2 0.0 0.2 0.1 0.0 2 C dxz 0.1 0.0 0.0 0.0 0.1 0.0 2 C dyz 0.0 0.0 0.0 0.0 0.1 0.0 2 C dx2y2 0.3 0.0 0.0 0.3 0.1 0.0 2 C dxy 0.0 0.0 1.1 0.0 0.1 0.0 3 C pz 0.0 0.0 0.1 0.2 0.0 0.0 3 C px 0.0 0.0 0.1 0.0 0.0 0.0 3 C py 0.0 0.2 0.0 0.7 0.1 0.0 3 C dz2 0.0 0.4 0.4 1.4 1.0 0.0 3 C dxz 0.0 0.1 0.1 0.0 0.3 0.0 3 C dyz 0.1 0.3 0.0 0.0 0.1 0.0 3 C dx2y2 0.0 0.3 0.0 1.6 0.0 0.0 3 C dxy 0.1 0.0 0.0 0.0 0.3 0.0 4 S s 0.0 0.1 0.0 0.0 0.0 0.0 5 H s 0.0 0.2 0.1 0.5 0.0 0.0 5 H px 0.0 0.2 0.1 0.1 0.1 0.0 5 H py 0.0 0.1 1.1 0.8 0.1 0.0 6 C s 0.2 0.1 0.3 0.5 0.0 0.0 6 C px 0.4 0.2 0.0 0.3 0.9 0.0 6 C py 0.0 0.1 0.1 0.2 0.0 0.0 6 C dz2 0.6 0.1 0.1 0.2 0.0 0.0 6 C dxz 0.0 0.0 0.4 0.1 0.3 0.0 6 C dyz 0.1 0.0 0.0 0.0 0.3 0.0 6 C dx2y2 0.2 0.3 4.1 0.0 0.1 0.0 6 C dxy 0.9 1.3 0.3 0.6 3.1 0.0 7 C s 0.0 0.0 0.3 0.0 1.3 0.0 7 C px 0.0 0.1 0.0 0.0 0.1 0.0 7 C py 0.3 0.6 0.1 0.0 1.1 0.0 7 C dz2 0.1 0.0 0.8 0.1 1.0 0.0 7 C dyz 0.0 0.1 0.1 0.0 0.2 0.0 7 C dx2y2 0.9 0.5 3.5 0.0 7.5 0.0 7 C dxy 2.1 3.3 0.1 0.0 0.7 0.0 8 C s 0.0 0.1 0.0 0.1 0.2 0.0 8 C pz 0.0 0.0 0.1 0.1 0.0 0.0 8 C px 0.7 0.0 0.3 0.1 0.6 0.0 8 C py 0.0 1.4 0.1 0.2 0.0 0.0 8 C dz2 0.2 0.3 0.5 4.6 0.0 0.0 8 C dxz 0.4 0.4 0.0 0.0 0.1 0.0 8 C dyz 0.1 0.2 0.4 1.2 0.2 0.0 8 C dx2y2 0.1 0.1 0.0 0.4 4.0 0.0 8 C dxy 0.3 0.3 1.3 0.0 4.3 0.0 9 C s 0.4 0.2 0.1 0.0 0.4 0.0 9 C px 0.2 0.1 0.1 0.1 0.2 0.0 9 C dz2 0.4 0.0 0.1 0.0 0.1 0.0 9 C dx2y2 0.0 1.1 3.8 0.2 0.4 0.0 9 C dxy 2.1 0.0 2.1 0.7 0.5 0.0 10 C s 0.0 0.1 0.2 0.1 0.0 0.0 10 C py 0.0 0.1 0.1 0.0 0.0 0.0 10 C dz2 0.0 0.0 0.3 0.1 0.0 0.0 10 C dxy 0.9 0.0 2.6 0.6 0.1 0.0 11 C px 0.0 0.0 0.2 0.0 0.0 0.0 11 C dx2y2 0.1 0.0 0.2 0.1 0.0 0.0 13 C dx2y2 0.1 0.0 0.2 0.0 0.0 0.0 14 F dxz 0.0 0.0 0.2 0.1 0.0 1.1 14 F dyz 0.0 0.0 0.0 0.0 0.0 3.4 14 F dx2y2 0.0 0.3 0.1 0.3 0.8 0.1 14 F dxy 0.0 0.9 0.0 0.3 1.8 5.7 15 F dz2 0.0 0.3 0.0 0.0 0.1 0.1 15 F dxz 0.0 0.0 0.1 0.0 0.0 4.9 15 F dyz 0.2 0.1 0.0 0.2 0.2 2.6 15 F dx2y2 0.0 0.0 0.0 0.1 0.0 1.5 15 F dxy 0.1 0.3 0.2 0.0 0.7 0.1 16 F dz2 0.1 0.1 0.1 0.1 0.3 0.5 16 F dxz 0.0 0.0 0.1 0.0 0.0 7.8 16 F dyz 0.0 0.0 0.1 0.0 0.0 1.1 16 F dx2y2 0.0 0.0 0.0 0.0 0.0 3.4 16 F dxy 0.0 0.0 0.0 0.0 0.0 0.4 17 F dz2 0.0 0.0 0.0 0.0 0.0 1.5 17 F dxz 0.0 0.0 0.1 0.0 0.0 1.9 17 F dyz 0.0 0.0 0.1 0.0 0.0 3.7 17 F dx2y2 0.1 0.1 0.1 0.1 0.8 0.1 17 F dxy 0.0 0.3 0.0 0.1 0.6 4.7 18 C px 1.0 1.5 0.2 0.0 0.5 0.0 18 C py 0.1 0.0 0.6 0.0 0.5 0.0 18 C dz2 1.0 1.1 2.0 0.0 1.8 0.0 18 C dyz 0.0 0.5 0.0 0.0 0.0 0.0 18 C dx2y2 4.6 5.9 2.5 0.1 5.9 0.0 18 C dxy 0.1 0.4 1.1 0.0 0.7 0.0 19 H s 1.3 1.9 0.5 0.0 1.1 0.0 19 H px 1.8 2.8 0.6 0.0 1.4 0.0 19 H py 0.3 0.2 0.4 0.0 0.6 0.0 20 H s 0.2 0.0 0.4 0.0 0.5 0.0 20 H pz 0.2 0.1 0.4 0.0 0.7 0.0 20 H py 0.0 0.0 0.2 0.0 0.1 0.0 21 C px 0.8 0.1 1.6 0.3 0.2 0.0 21 C py 0.1 0.0 0.1 0.0 0.0 0.0 21 C dz2 1.6 0.1 3.3 0.8 0.5 0.0 21 C dx2y2 1.1 0.1 4.9 1.1 0.7 0.0 21 C dxy 1.9 0.4 3.8 0.1 0.5 0.0 22 H s 0.9 0.1 1.7 0.1 0.2 0.0 22 H px 1.0 0.1 2.3 0.2 0.3 0.0 22 H py 0.5 0.1 0.6 0.0 0.1 0.0 23 H s 0.3 0.1 0.6 0.1 0.1 0.0 23 H pz 0.3 0.1 0.8 0.1 0.1 0.0 23 H px 0.1 0.0 0.2 0.1 0.0 0.0 24 H s 0.2 0.0 0.7 0.2 0.1 0.0 24 H pz 0.3 0.0 1.0 0.2 0.1 0.0 24 H px 0.1 0.0 0.1 0.1 0.0 0.0 25 C pz 0.0 0.0 0.1 0.4 0.0 0.0 25 C px 6.0 0.8 0.8 0.2 1.4 0.0 25 C py 0.0 6.0 0.5 0.2 1.0 0.0 25 C dz2 0.1 1.2 0.0 0.7 0.2 0.0 25 C dxz 6.7 0.3 0.6 0.2 0.8 0.0 25 C dyz 0.3 7.5 1.3 3.2 3.0 0.0 25 C dx2y2 3.3 5.0 0.0 0.0 4.1 0.0 25 C dxy 11.7 9.4 3.0 0.9 1.2 0.0 26 H s 3.3 5.1 1.1 0.2 0.1 0.0 26 H pz 0.2 0.4 0.0 0.0 0.1 0.0 26 H px 2.9 3.8 1.0 0.2 0.0 0.0 26 H py 2.2 4.0 0.7 0.1 0.0 0.0 27 H s 0.3 4.8 0.4 0.5 1.4 0.0 27 H pz 0.1 2.0 0.1 0.1 0.3 0.0 27 H px 0.0 0.3 0.0 0.0 0.2 0.0 27 H py 0.3 5.0 0.5 0.9 1.4 0.0 28 H s 5.3 0.0 0.4 0.2 2.2 0.0 28 H pz 0.7 0.0 0.1 0.1 0.4 0.0 28 H px 6.5 0.0 0.4 0.2 2.4 0.0 28 H py 1.2 0.0 0.1 0.1 0.3 0.0 29 C pz 0.0 0.0 0.1 0.6 0.0 0.0 29 C px 0.1 0.1 0.0 0.1 0.1 0.0 29 C py 0.7 0.3 0.1 6.2 0.1 0.0 29 C dz2 0.2 0.1 0.1 0.0 0.3 0.0 29 C dxz 0.1 0.1 0.0 0.1 0.1 0.0 29 C dyz 1.3 0.1 0.5 16.9 0.0 0.0 29 C dx2y2 1.1 0.7 0.2 11.4 0.2 0.0 29 C dxy 0.5 0.2 0.0 0.1 0.3 0.0 30 H s 0.7 0.2 0.2 8.1 0.0 0.0 30 H pz 0.2 0.2 0.1 2.9 0.0 0.0 30 H py 0.8 0.1 0.2 9.4 0.0 0.0 31 H s 0.0 0.3 0.0 1.5 0.0 0.0 31 H pz 0.0 0.1 0.0 0.1 0.0 0.0 31 H px 0.0 0.3 0.0 1.5 0.0 0.0 31 H py 0.0 0.1 0.0 0.6 0.0 0.0 32 H s 0.6 0.0 0.0 1.2 0.2 0.0 32 H px 0.6 0.0 0.0 1.0 0.2 0.0 32 H py 0.3 0.0 0.0 0.7 0.2 0.0 33 H s 0.2 0.5 0.4 0.0 0.3 0.0 33 H pz 0.3 0.5 0.5 0.0 0.5 0.0 33 H px 0.0 0.1 0.0 0.0 0.0 0.0 34 F dz2 0.0 0.0 0.0 0.0 0.0 2.0 34 F dyz 0.0 0.1 0.1 0.0 0.0 31.9 34 F dx2y2 0.0 0.0 0.0 0.0 0.0 0.4 34 F dxy 0.1 0.0 0.3 0.1 0.1 1.0 35 F dyz 0.0 0.0 0.0 0.0 0.0 2.1 35 F dx2y2 0.0 0.0 0.0 0.0 0.1 0.1 35 F dxy 0.0 0.0 0.0 0.0 0.1 16.7 36 C s 0.3 0.3 0.8 0.5 0.2 0.0 36 C px 0.4 0.2 0.0 0.1 0.2 0.0 36 C py 0.3 0.8 0.2 0.1 1.8 0.0 36 C dz2 0.0 0.0 0.4 0.5 0.1 0.0 36 C dxz 0.0 0.1 0.0 0.0 0.3 0.0 36 C dyz 0.4 0.1 0.2 0.0 0.0 0.0 36 C dx2y2 1.7 2.9 0.1 0.1 5.2 0.0 36 C dxy 0.0 0.2 2.6 0.2 8.5 0.0 37 S dxy 0.1 0.1 0.0 0.0 0.0 0.0 38 H s 0.2 0.6 0.4 0.0 0.2 0.0 38 H px 0.3 0.8 0.7 0.1 0.0 0.0 38 H py 0.2 0.1 0.2 0.0 1.5 0.0 396 397 398 399 400 401 3.42876 3.43294 3.43520 3.43681 3.43909 3.45571 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C dxy 0.0 0.0 0.1 0.1 0.0 0.0 1 C dx2y2 0.0 0.0 0.1 0.2 0.0 0.0 1 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 6 C dxy 0.0 0.0 0.1 0.1 0.1 0.0 11 C dz2 0.1 0.0 0.0 0.2 0.0 0.0 12 C pz 0.0 0.1 0.0 0.0 0.1 0.1 12 C dz2 0.1 0.1 0.0 0.0 0.2 0.3 12 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 12 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.2 13 C dz2 0.0 0.0 0.0 0.2 0.0 0.0 14 F dz2 0.0 0.0 0.3 0.2 0.3 0.2 14 F dxz 0.1 1.4 6.0 0.4 0.2 0.4 14 F dyz 0.5 1.2 1.1 0.1 2.0 2.7 14 F dx2y2 2.9 4.3 23.0 0.8 3.2 3.3 14 F dxy 0.2 0.7 0.5 4.0 6.5 3.0 15 F s 0.0 0.0 0.0 0.0 0.0 0.1 15 F dz2 0.1 7.4 9.4 1.2 16.7 0.1 15 F dxz 0.0 2.1 5.7 15.5 23.0 1.2 15 F dyz 1.0 3.3 4.3 0.1 0.0 0.7 15 F dx2y2 0.9 3.7 6.6 0.9 1.7 1.4 15 F dxy 0.1 0.3 0.4 4.5 7.8 3.1 16 F dz2 0.1 11.1 4.5 1.5 2.2 0.0 16 F dxz 0.0 4.1 0.3 17.9 14.0 0.6 16 F dyz 0.2 7.8 1.8 1.9 0.3 0.1 16 F dx2y2 0.5 12.5 3.7 5.8 0.2 2.3 16 F dxy 0.0 0.2 0.9 11.3 6.0 2.4 17 F dz2 0.0 0.0 0.0 0.5 0.9 1.5 17 F dxz 0.5 7.6 2.4 1.4 1.5 0.7 17 F dyz 0.7 4.9 2.9 0.0 0.7 2.8 17 F dx2y2 1.0 11.7 15.9 0.2 0.4 1.0 17 F dxy 0.9 1.9 0.0 5.9 2.9 1.5 34 F s 0.0 0.0 0.0 0.0 0.0 0.2 34 F dz2 30.8 3.0 0.7 0.0 0.9 15.4 34 F dxz 4.6 1.7 0.7 0.1 2.1 5.5 34 F dyz 2.4 1.2 3.6 2.2 0.6 0.7 34 F dx2y2 15.1 0.6 0.1 0.1 0.4 13.4 34 F dxy 0.1 0.0 0.4 0.1 0.0 0.1 35 F dz2 0.0 0.1 0.1 0.0 0.3 0.1 35 F dxz 0.2 5.3 0.8 0.6 2.6 0.0 35 F dyz 0.2 0.0 0.6 1.8 0.0 0.2 35 F dx2y2 35.1 0.0 0.0 0.2 0.0 31.9 35 F dxy 0.3 0.1 0.3 18.2 0.2 0.8 36 C dxy 0.0 0.0 0.1 0.0 0.1 0.0 402 403 404 405 406 407 3.48833 3.49045 3.50076 3.50672 3.52496 3.53505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.1 0.0 0.0 0.0 0.0 0 C px 0.0 0.2 0.0 0.1 0.0 0.0 0 C dx2y2 0.0 0.5 0.0 0.2 0.0 0.0 0 C dxy 0.0 0.7 0.1 0.4 0.0 0.0 1 C s 0.0 0.0 0.0 0.1 0.0 0.0 1 C px 0.0 0.2 0.0 0.1 0.0 0.0 1 C py 0.0 0.3 0.0 0.0 0.0 0.0 1 C dz2 0.0 0.0 0.0 0.2 0.0 0.0 1 C dx2y2 0.0 3.6 0.2 0.1 0.0 0.0 1 C dxy 0.1 0.1 0.1 1.8 0.1 0.0 2 C py 0.0 0.3 0.0 0.0 0.1 0.0 2 C dx2y2 0.0 2.6 0.3 0.0 0.0 0.0 2 C dxy 0.0 2.3 0.1 0.2 0.0 0.0 3 C py 0.0 0.2 0.0 0.0 0.0 0.0 3 C dz2 0.0 0.8 0.1 0.4 0.0 0.0 3 C dyz 0.0 0.7 0.1 0.2 0.1 0.0 3 C dxy 0.0 0.8 0.1 0.0 0.0 0.0 5 H s 0.0 0.0 0.0 0.5 0.0 0.0 5 H px 0.0 0.2 0.0 0.3 0.0 0.0 5 H py 0.0 0.2 0.1 0.4 0.0 0.0 6 C s 0.0 0.0 0.0 0.1 0.1 0.0 6 C px 0.0 0.0 0.0 0.3 0.2 0.0 6 C dx2y2 0.1 0.2 0.0 0.9 0.2 0.0 6 C dxy 0.1 0.0 0.1 0.5 0.3 0.0 7 C s 0.0 0.1 0.0 0.0 0.0 0.0 7 C py 0.0 0.2 0.0 0.1 0.0 0.0 7 C dz2 0.0 0.6 0.0 0.1 0.0 0.0 7 C dyz 0.0 0.2 0.0 0.1 0.0 0.0 7 C dx2y2 0.0 3.8 0.1 1.0 0.2 0.0 7 C dxy 0.1 4.9 0.1 1.9 0.2 0.0 8 C px 0.0 0.2 0.0 0.0 0.0 0.0 8 C dz2 0.0 0.2 0.0 0.0 0.0 0.0 8 C dxz 0.0 0.3 0.0 0.0 0.0 0.0 8 C dx2y2 0.0 2.9 0.2 1.9 0.5 0.0 8 C dxy 0.0 0.5 0.0 0.3 0.0 0.0 9 C s 0.1 0.0 0.0 0.0 0.3 0.0 9 C px 0.1 0.0 0.5 0.1 0.7 0.0 9 C py 0.0 0.1 0.0 0.6 0.1 0.0 9 C dxz 0.1 0.0 0.0 0.1 0.1 0.1 9 C dyz 0.0 0.0 0.0 0.1 0.1 0.0 9 C dx2y2 0.3 0.0 0.0 0.0 0.0 0.1 9 C dxy 0.0 0.3 0.0 1.2 0.8 0.0 10 C s 0.1 0.1 0.1 0.2 0.1 0.0 10 C px 0.1 0.0 0.5 0.1 0.1 0.2 10 C py 0.1 0.1 0.1 0.3 0.2 0.0 10 C dxz 0.1 0.0 0.0 0.1 0.2 0.1 10 C dx2y2 0.0 1.0 0.1 0.0 0.0 0.0 10 C dxy 0.0 1.4 0.0 0.5 0.1 0.0 11 C s 0.3 0.0 0.2 0.0 0.3 0.2 11 C pz 0.0 0.0 0.2 0.1 0.1 0.3 11 C dz2 0.0 0.0 0.0 0.1 0.0 0.2 11 C dxz 0.0 0.0 0.0 0.1 0.0 0.0 11 C dyz 0.0 0.1 0.1 0.1 0.3 0.1 11 C dx2y2 0.2 0.0 0.0 0.0 0.2 0.0 11 C dxy 0.3 0.0 0.0 0.0 0.0 0.0 12 C s 0.1 0.0 0.0 0.1 0.5 1.8 12 C pz 0.1 0.0 0.0 0.0 0.0 0.2 12 C px 0.1 0.0 0.0 0.0 0.2 0.2 12 C py 0.0 0.1 0.5 0.0 0.0 0.0 12 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 12 C dyz 0.0 0.0 0.2 0.0 0.0 0.0 12 C dx2y2 0.7 0.0 0.0 0.0 0.0 0.2 12 C dxy 0.0 0.1 0.3 0.0 0.0 0.0 13 C s 0.2 0.0 0.2 0.3 0.1 0.0 13 C pz 0.1 0.0 0.1 0.0 0.3 0.5 13 C px 0.0 0.2 0.1 0.0 0.0 0.0 13 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 13 C dyz 0.0 0.0 0.0 0.3 0.1 0.2 13 C dx2y2 0.2 0.1 0.1 0.0 0.0 0.0 13 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 14 F s 0.0 0.0 0.0 0.2 0.0 0.1 14 F py 0.1 0.0 0.0 0.0 0.1 0.1 14 F dz2 0.6 0.0 0.0 0.2 0.2 0.2 14 F dxz 1.9 0.1 0.2 0.4 0.0 1.1 14 F dyz 0.4 0.1 3.1 0.4 4.5 7.8 14 F dx2y2 22.0 0.7 4.2 9.7 1.4 3.6 14 F dxy 2.6 5.6 6.9 2.9 23.2 2.8 15 F s 0.0 0.0 0.1 0.0 0.3 0.3 15 F dz2 4.0 0.4 0.0 0.3 0.4 3.4 15 F dxz 1.1 0.9 5.8 0.1 3.3 6.0 15 F dyz 0.0 0.4 0.1 3.6 6.1 0.5 15 F dx2y2 0.3 0.0 1.1 3.0 7.6 0.2 15 F dxy 0.2 1.0 4.5 0.3 0.0 4.9 16 F s 0.0 0.0 0.0 0.2 0.2 0.2 16 F dz2 3.6 1.2 0.1 2.4 0.9 7.9 16 F dxz 1.0 1.7 5.5 0.3 1.3 2.9 16 F dyz 0.6 0.2 0.2 0.0 3.8 0.1 16 F dx2y2 0.7 0.4 2.9 0.3 10.9 0.2 16 F dxy 0.0 0.0 10.0 0.1 0.0 10.2 17 F s 0.0 0.0 0.0 0.0 0.1 0.3 17 F py 0.1 0.0 0.0 0.0 0.1 0.1 17 F dz2 1.0 0.1 0.0 0.2 2.7 3.6 17 F dxz 0.9 0.5 0.0 1.1 0.2 1.3 17 F dyz 0.1 0.2 0.6 0.3 4.2 7.3 17 F dx2y2 22.7 5.4 1.9 7.1 1.5 2.0 17 F dxy 0.1 5.2 18.1 10.7 2.9 5.5 18 C px 0.0 0.2 0.0 0.1 0.0 0.0 18 C py 0.0 0.5 0.0 0.1 0.0 0.0 18 C dz2 0.0 0.5 0.0 0.1 0.0 0.0 18 C dxy 0.0 2.7 0.1 0.8 0.1 0.0 21 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 21 C dx2y2 0.0 0.4 0.1 0.1 0.0 0.0 21 C dxy 0.0 0.2 0.0 0.1 0.0 0.0 22 H px 0.0 0.1 0.0 0.0 0.0 0.0 25 C py 0.0 0.1 0.0 0.2 0.0 0.0 25 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 25 C dyz 0.0 0.7 0.1 0.7 0.2 0.0 25 C dx2y2 0.0 0.4 0.1 0.4 0.1 0.0 25 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 27 H s 0.0 0.3 0.0 0.3 0.1 0.0 27 H py 0.0 0.3 0.0 0.2 0.1 0.0 29 C dyz 0.0 0.2 0.0 0.1 0.0 0.0 29 C dxy 0.0 0.0 0.0 0.0 0.1 0.0 33 H s 0.0 0.1 0.0 0.0 0.0 0.0 33 H pz 0.0 0.1 0.0 0.0 0.0 0.0 34 F dz2 3.4 0.0 0.2 0.4 2.2 8.8 34 F dxz 2.4 0.0 0.0 0.0 0.8 0.3 34 F dyz 0.2 2.7 2.0 10.7 1.4 2.0 34 F dx2y2 1.1 0.0 0.0 0.0 0.0 0.1 34 F dxy 0.0 0.1 3.9 1.6 0.1 0.0 35 F s 0.1 0.0 0.0 0.0 0.3 0.3 35 F px 0.1 0.0 0.0 0.0 0.1 0.0 35 F dz2 0.0 0.0 0.0 0.1 0.2 0.3 35 F dxz 11.5 0.0 0.4 0.0 2.4 1.6 35 F dyz 0.0 0.0 4.4 0.7 0.2 0.1 35 F dx2y2 11.3 0.1 0.1 1.2 4.8 8.2 35 F dxy 0.3 0.3 15.8 5.3 0.1 0.0 36 C s 0.0 1.0 0.0 0.3 0.1 0.0 36 C px 0.0 1.2 0.0 0.6 0.1 0.0 36 C dz2 0.0 1.3 0.0 0.6 0.1 0.0 36 C dx2y2 0.1 10.8 0.4 5.7 0.9 0.0 36 C dxy 0.1 6.9 0.1 2.2 0.3 0.0 38 H s 0.0 4.0 0.1 1.9 0.3 0.0 38 H px 0.1 5.5 0.2 2.2 0.3 0.0 408 409 410 411 412 413 3.56362 3.56955 3.57572 3.57827 3.61671 3.67792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C px 0.0 0.1 0.4 0.0 0.2 0.0 0 C dz2 0.1 0.0 0.0 0.0 0.3 0.0 0 C dx2y2 0.3 0.3 1.2 0.0 0.9 0.0 0 C dxy 1.6 0.0 0.0 0.7 5.1 0.0 1 C s 0.1 0.1 0.3 0.0 0.4 0.0 1 C px 0.1 0.1 0.5 0.1 0.3 0.0 1 C py 0.3 0.1 0.2 0.2 0.8 0.0 1 C dz2 0.3 0.1 0.4 0.1 0.8 0.0 1 C dx2y2 0.0 1.5 5.1 0.3 0.0 0.1 1 C dxy 5.1 0.4 1.9 1.7 16.3 0.0 2 C s 0.0 0.0 0.2 0.0 0.3 0.0 2 C px 0.0 0.0 0.1 0.0 0.7 0.0 2 C py 0.2 0.0 0.1 0.1 0.4 0.0 2 C dz2 0.0 0.1 0.3 0.0 0.4 0.0 2 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 2 C dx2y2 1.6 0.9 2.5 1.8 7.6 0.0 2 C dxy 0.6 2.8 9.9 0.0 5.0 0.3 3 C px 0.0 0.1 0.2 0.0 0.1 0.0 3 C py 0.0 0.1 0.2 0.0 0.0 0.0 3 C dx2y2 0.4 0.0 0.0 0.1 1.5 0.0 3 C dxy 0.1 0.5 1.5 0.2 0.1 0.0 5 H s 1.2 0.1 0.5 0.4 3.4 0.0 5 H px 0.6 0.2 0.9 0.1 1.4 0.0 5 H py 0.9 0.0 0.0 0.4 2.3 0.0 6 C s 0.0 0.0 0.1 0.0 0.1 0.1 6 C px 0.0 0.0 0.0 0.1 0.1 0.1 6 C dxz 0.0 0.1 0.1 0.1 0.1 0.0 6 C dx2y2 0.1 1.0 2.4 0.7 1.3 0.0 6 C dxy 0.1 0.1 0.1 0.3 0.1 0.1 7 C dx2y2 0.1 0.1 0.3 0.1 0.2 0.0 7 C dxy 0.0 0.2 0.2 0.1 0.1 0.0 8 C dyz 0.0 0.1 0.2 0.0 0.0 0.0 8 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 8 C dxy 0.4 0.5 0.9 0.5 1.0 0.0 9 C s 0.0 0.1 0.2 0.0 0.2 0.0 9 C px 0.2 0.1 0.0 0.1 0.1 0.0 9 C py 0.3 0.1 0.4 0.1 0.0 0.7 9 C dz2 0.0 0.1 0.1 0.0 0.1 0.0 9 C dxz 0.0 0.1 0.1 0.5 0.0 0.3 9 C dx2y2 0.7 1.4 4.1 1.3 0.4 0.6 9 C dxy 0.0 0.5 2.0 0.1 2.9 0.1 10 C s 0.3 0.0 0.0 0.3 1.2 0.0 10 C px 0.4 0.1 0.3 0.4 0.9 0.0 10 C py 0.6 0.1 0.4 0.0 0.2 0.6 10 C dz2 0.0 0.0 0.0 0.1 0.3 0.0 10 C dxz 0.0 0.0 0.4 0.2 0.0 0.3 10 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 10 C dx2y2 0.3 2.3 6.6 0.6 0.2 0.7 10 C dxy 0.3 0.8 2.5 0.8 6.0 0.0 11 C s 1.1 0.3 0.1 0.1 0.3 0.0 11 C pz 0.0 0.1 0.1 1.2 0.1 0.2 11 C px 0.1 0.1 0.3 0.0 0.0 0.4 11 C py 0.1 0.0 0.1 0.4 0.0 0.0 11 C dz2 0.0 0.0 0.0 0.6 0.0 0.0 11 C dxz 0.0 0.0 0.4 0.0 0.0 0.6 11 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 11 C dx2y2 0.1 0.2 0.1 0.1 0.5 0.0 12 C s 0.0 0.2 0.2 0.1 0.0 0.0 12 C pz 0.0 1.3 0.3 0.3 0.0 0.0 12 C px 0.0 0.3 0.0 0.0 0.0 0.0 12 C py 0.1 0.0 0.1 0.0 0.2 0.2 12 C dz2 0.0 0.5 0.0 0.1 0.0 0.1 12 C dxz 0.0 0.2 0.1 0.0 0.0 0.0 12 C dyz 0.4 0.0 0.2 0.1 0.0 2.1 12 C dxy 0.0 0.0 0.1 0.0 0.2 0.8 13 C s 1.7 0.1 0.4 0.1 0.2 0.0 13 C pz 0.0 0.4 0.2 0.7 0.1 0.2 13 C px 0.1 0.1 0.6 0.0 0.0 0.5 13 C dz2 0.0 0.1 0.1 0.1 0.0 0.0 13 C dxz 0.0 0.3 0.1 0.1 0.0 1.7 13 C dyz 0.0 0.3 0.0 0.2 0.1 0.0 13 C dx2y2 0.1 0.0 0.1 0.0 0.5 0.0 14 F s 0.1 0.0 0.2 0.9 0.1 0.0 14 F px 0.0 0.0 0.0 0.1 0.0 0.2 14 F py 0.0 0.0 0.0 0.1 0.0 0.0 14 F dz2 0.1 0.3 0.4 0.7 0.2 0.1 14 F dxz 0.4 0.1 0.1 0.9 0.3 9.9 14 F dyz 0.6 2.3 2.7 8.1 1.4 0.8 14 F dx2y2 4.8 0.7 0.6 0.3 1.0 0.2 14 F dxy 0.9 8.4 3.2 7.3 0.1 0.1 15 F s 0.0 0.0 0.1 0.7 0.1 0.0 15 F pz 0.0 0.0 0.0 0.2 0.0 0.0 15 F dz2 7.4 1.2 0.0 7.4 3.1 1.2 15 F dxz 1.9 0.1 0.9 1.3 0.4 0.8 15 F dyz 1.0 1.6 2.1 6.4 0.0 0.0 15 F dx2y2 1.5 0.8 0.0 3.9 0.4 1.2 15 F dxy 1.0 0.0 4.8 0.0 0.5 1.7 16 F s 0.1 0.1 0.0 0.5 0.1 0.0 16 F pz 0.0 0.0 0.0 0.2 0.0 0.0 16 F px 0.0 0.0 0.1 0.0 0.0 0.0 16 F dz2 6.1 4.7 2.2 3.8 1.2 0.9 16 F dxz 1.0 3.2 1.4 0.1 0.0 0.0 16 F dyz 3.3 0.4 0.3 2.8 0.2 0.5 16 F dx2y2 5.6 0.2 0.7 5.5 0.0 1.7 16 F dxy 0.3 1.5 3.3 0.1 1.3 5.0 17 F s 0.1 0.1 0.3 0.5 0.1 0.0 17 F px 0.0 0.1 0.0 0.0 0.0 0.3 17 F py 0.0 0.0 0.0 0.1 0.0 0.0 17 F dz2 0.0 0.1 0.0 4.8 1.8 0.7 17 F dxz 1.4 0.0 0.3 0.0 0.2 16.2 17 F dyz 0.2 0.0 0.2 7.1 0.7 0.7 17 F dx2y2 5.6 2.1 0.2 0.5 1.5 0.4 17 F dxy 1.4 13.8 1.8 0.0 0.0 2.1 18 C dxy 0.0 0.1 0.1 0.1 0.0 0.0 21 C py 0.1 0.0 0.1 0.0 0.3 0.0 21 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 21 C dx2y2 0.3 0.0 0.0 0.2 1.1 0.0 21 C dxy 0.1 0.1 0.4 0.0 0.3 0.0 29 C dyz 0.0 0.0 0.0 0.0 0.1 0.0 29 C dx2y2 0.0 0.0 0.1 0.0 0.2 0.0 29 C dxy 0.0 0.1 0.1 0.0 0.0 0.0 34 F s 0.0 1.2 0.3 0.2 0.0 0.0 34 F pz 0.0 0.2 0.1 0.0 0.0 0.0 34 F py 0.0 0.0 0.0 0.0 0.1 0.1 34 F dz2 0.2 1.3 0.1 0.6 0.6 0.0 34 F dxz 0.0 12.4 1.7 2.6 0.3 0.2 34 F dyz 7.1 0.0 8.4 1.7 5.9 0.7 34 F dx2y2 0.0 2.5 1.6 0.2 0.0 0.1 34 F dxy 2.2 0.0 0.0 0.0 1.1 17.8 35 F s 0.0 0.8 0.1 0.1 0.0 0.0 35 F px 0.0 0.2 0.0 0.0 0.0 0.0 35 F py 0.0 0.0 0.0 0.1 0.1 0.3 35 F dz2 0.0 0.0 0.1 0.0 0.1 0.8 35 F dxz 0.0 14.7 3.4 1.7 0.5 0.2 35 F dyz 2.5 1.0 0.5 0.3 2.6 22.4 35 F dx2y2 0.5 1.0 0.7 0.0 0.3 0.1 35 F dxy 19.1 0.7 0.2 9.2 1.2 0.6 36 C dx2y2 0.0 0.2 0.4 0.1 0.3 0.0 36 C dxy 0.3 0.3 0.5 0.3 0.5 0.0 38 H s 0.0 0.1 0.2 0.1 0.1 0.0 38 H px 0.0 0.1 0.3 0.1 0.1 0.0 414 415 416 417 418 419 3.73027 3.76815 3.77540 3.80049 3.83874 3.89101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 1 C dx2y2 0.0 0.1 0.0 0.3 0.1 0.0 1 C dxy 0.0 0.4 0.2 0.1 0.0 0.0 2 C px 0.0 0.2 0.1 0.1 0.0 0.0 2 C dx2y2 0.0 0.0 0.3 0.5 0.1 0.0 2 C dxy 0.0 1.2 0.0 1.5 0.2 0.1 3 C dxy 0.0 0.1 0.0 0.2 0.0 0.0 6 C px 0.0 0.0 0.1 0.1 0.0 0.0 6 C dx2y2 0.0 0.1 0.1 0.5 0.1 0.0 6 C dxy 0.0 0.0 0.4 0.4 0.0 0.0 8 C dxy 0.0 0.0 0.0 0.2 0.0 0.0 9 C px 0.1 0.0 0.2 0.0 0.1 0.0 9 C py 0.0 0.1 0.0 0.2 0.0 0.0 9 C dz2 0.1 0.0 0.1 0.0 0.2 0.0 9 C dxz 0.3 0.0 0.1 0.4 0.2 0.0 9 C dx2y2 0.0 0.0 1.3 2.9 0.3 0.1 9 C dxy 0.1 0.6 0.7 0.0 0.1 0.0 10 C s 0.0 0.1 0.1 0.0 0.1 0.0 10 C px 0.0 0.2 0.1 0.0 0.1 0.0 10 C py 0.0 0.0 0.2 0.2 0.0 0.0 10 C dz2 0.0 0.1 0.0 0.0 0.1 0.0 10 C dxz 0.4 0.0 0.0 0.1 0.3 0.0 10 C dyz 0.1 0.0 0.0 0.0 0.1 0.0 10 C dx2y2 0.0 1.8 0.0 3.9 0.4 0.2 10 C dxy 0.0 0.4 0.6 0.2 0.1 0.0 11 C s 0.0 0.3 0.3 0.1 0.3 0.3 11 C pz 0.1 0.0 0.0 0.0 0.1 0.2 11 C px 0.2 0.2 0.5 0.1 0.1 0.0 11 C py 0.0 0.2 0.9 0.2 0.0 0.2 11 C dz2 0.5 0.0 0.0 0.1 1.1 0.1 11 C dxz 4.1 0.1 0.1 0.5 3.1 0.0 11 C dyz 0.4 0.2 0.0 0.3 0.0 1.4 11 C dx2y2 0.2 1.6 0.9 1.8 0.2 0.0 11 C dxy 0.0 0.4 2.0 2.4 0.0 1.1 12 C s 0.1 0.0 0.1 0.0 0.0 0.6 12 C pz 0.4 0.1 0.1 0.0 0.0 0.4 12 C px 0.0 0.3 0.4 0.0 0.0 0.6 12 C py 0.0 0.9 0.7 0.0 0.1 0.0 12 C dz2 0.4 0.0 0.0 0.1 0.1 0.0 12 C dxz 0.3 0.0 0.0 0.0 0.1 3.4 12 C dyz 0.1 0.5 0.4 1.4 3.3 0.0 12 C dx2y2 0.0 0.0 0.1 0.0 0.1 0.3 12 C dxy 0.0 3.3 1.1 1.7 2.3 0.0 13 C s 0.0 0.4 0.2 0.1 0.3 0.3 13 C pz 0.1 0.0 0.0 0.0 0.1 0.1 13 C px 0.0 0.5 0.3 0.3 0.1 0.0 13 C py 0.0 0.8 0.1 0.2 0.0 0.4 13 C dz2 0.4 0.0 0.1 0.2 1.2 0.7 13 C dxz 3.7 0.1 0.4 0.4 2.6 0.1 13 C dyz 0.2 0.0 0.0 0.2 0.1 0.6 13 C dx2y2 0.2 0.0 1.3 1.2 0.3 0.4 13 C dxy 0.0 1.1 1.1 3.8 0.4 0.9 14 F s 0.0 0.1 0.3 0.0 0.0 0.0 14 F px 0.5 0.0 0.1 0.0 0.3 0.0 14 F py 0.0 0.0 0.1 0.0 0.0 0.2 14 F dz2 4.6 0.1 0.3 0.1 9.4 1.3 14 F dxz 29.7 0.3 2.5 0.1 11.2 0.0 14 F dyz 4.1 0.2 2.7 1.2 0.0 9.9 14 F dx2y2 3.0 0.2 0.1 0.3 1.5 0.6 14 F dxy 0.3 1.2 0.9 1.5 0.2 0.1 15 F s 0.0 0.0 0.0 0.1 0.2 0.1 15 F pz 0.0 0.0 0.0 0.0 0.0 0.1 15 F px 0.0 0.0 0.6 0.2 0.0 0.1 15 F py 0.0 0.0 0.2 0.0 0.0 0.0 15 F dz2 0.2 1.2 0.1 1.1 0.9 2.7 15 F dxz 0.2 4.0 5.1 7.2 0.0 0.0 15 F dyz 0.4 0.0 0.0 0.3 2.3 6.2 15 F dx2y2 1.1 1.7 10.0 6.4 0.5 0.4 15 F dxy 1.0 1.5 18.4 8.9 0.0 2.0 16 F s 0.0 0.0 0.0 0.1 0.1 0.1 16 F pz 0.0 0.0 0.0 0.1 0.0 0.1 16 F px 0.0 0.5 0.1 0.3 0.0 0.1 16 F dz2 0.1 0.2 1.5 2.7 1.0 6.8 16 F dxz 0.7 5.3 6.8 13.1 0.1 0.4 16 F dyz 0.1 0.0 0.2 0.0 0.6 2.7 16 F dx2y2 0.8 1.8 1.2 2.8 0.6 0.1 16 F dxy 3.5 11.0 4.6 9.1 0.3 1.8 17 F s 0.0 0.2 0.0 0.0 0.0 0.1 17 F px 0.3 0.1 0.0 0.1 0.3 0.0 17 F py 0.0 0.1 0.0 0.1 0.0 0.2 17 F dz2 3.2 0.0 0.5 0.1 8.7 5.5 17 F dxz 15.3 3.6 0.9 3.6 9.4 0.3 17 F dyz 1.8 1.8 0.1 1.2 1.2 4.3 17 F dx2y2 3.8 1.2 0.1 0.3 2.1 1.5 17 F dxy 3.7 0.0 1.3 0.9 1.9 0.0 34 F s 0.0 0.0 0.1 0.0 0.0 0.4 34 F pz 0.0 0.0 0.0 0.0 0.0 0.3 34 F py 0.0 0.8 0.4 0.0 0.1 0.0 34 F dz2 0.5 0.0 0.1 0.1 0.0 1.5 34 F dxz 2.6 0.2 0.3 0.0 0.3 16.2 34 F dyz 0.0 2.8 0.7 3.3 1.2 0.2 34 F dx2y2 1.1 0.2 1.1 0.1 0.4 0.2 34 F dxy 0.4 26.5 11.1 0.5 11.6 0.3 35 F s 0.1 0.1 0.2 0.0 0.0 0.0 35 F px 0.0 0.0 0.0 0.0 0.0 0.4 35 F py 0.0 0.3 0.2 0.1 0.1 0.0 35 F dz2 2.3 0.9 0.1 0.2 0.3 0.2 35 F dxz 0.8 1.1 0.9 0.1 0.1 18.7 35 F dyz 0.4 12.4 9.3 4.1 11.7 0.4 35 F dx2y2 0.2 0.2 0.0 0.1 0.0 0.0 35 F dxy 0.0 0.1 0.1 1.2 1.9 0.1 420 421 422 423 424 425 3.96047 3.97838 4.10498 4.13868 4.15455 4.28714 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 1 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 2 C s 0.1 0.1 0.0 0.0 0.0 0.0 2 C dxy 0.2 0.4 0.0 0.0 0.0 0.0 6 C s 0.1 0.0 0.0 0.0 0.0 0.0 6 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 9 C py 0.1 0.0 0.0 0.2 0.0 0.0 9 C dx2y2 0.6 0.0 0.0 0.1 0.0 0.0 9 C dxy 1.1 0.0 0.0 0.1 0.0 0.1 10 C px 0.0 0.1 0.0 0.0 0.0 0.0 10 C py 0.1 0.0 0.1 0.3 0.0 0.0 10 C dxz 0.0 0.1 0.0 0.0 0.0 0.1 10 C dx2y2 0.6 0.7 0.0 0.1 0.0 0.0 10 C dxy 0.4 0.3 0.0 0.1 0.0 0.0 11 C s 0.6 0.0 1.5 2.0 0.2 0.0 11 C pz 0.1 0.1 0.3 0.2 0.0 1.3 11 C px 0.3 0.0 0.2 0.3 0.1 0.0 11 C py 0.8 0.0 0.4 1.0 0.2 0.5 11 C dz2 0.6 0.3 1.4 2.1 0.0 1.4 11 C dxz 0.1 0.5 0.0 0.0 0.1 0.5 11 C dyz 3.8 0.1 0.4 1.4 0.3 1.1 11 C dx2y2 0.5 0.3 0.2 0.5 0.2 0.4 11 C dxy 2.6 0.0 0.0 0.2 0.2 0.2 12 C s 0.0 0.2 1.2 0.1 2.7 0.0 12 C pz 0.1 0.5 0.5 0.0 0.3 0.0 12 C px 0.1 0.6 0.1 0.1 1.7 0.0 12 C py 0.1 0.0 0.0 0.2 0.0 0.0 12 C dz2 0.1 0.1 0.9 0.0 1.3 0.0 12 C dxz 0.9 4.0 0.6 0.0 1.7 0.0 12 C dyz 1.0 0.2 0.0 0.4 0.1 0.1 12 C dx2y2 0.1 1.4 0.0 0.0 2.0 0.0 12 C dxy 0.4 0.1 0.0 0.0 0.1 0.1 13 C s 0.2 0.4 1.5 1.4 0.9 0.0 13 C pz 0.0 0.1 0.1 0.1 0.0 2.7 13 C px 0.0 0.2 0.1 0.1 0.1 0.0 13 C py 0.4 0.9 0.6 0.9 0.7 0.2 13 C dz2 0.2 2.3 1.7 2.3 0.8 0.9 13 C dxz 0.4 0.1 0.1 0.1 0.2 0.7 13 C dyz 0.6 0.8 0.1 0.2 0.5 4.3 13 C dx2y2 0.4 2.1 0.2 0.2 0.4 0.4 13 C dxy 0.8 1.2 0.0 0.0 0.2 0.0 14 F s 0.2 0.1 1.0 1.3 0.0 1.4 14 F pz 0.1 0.1 0.6 0.6 0.0 0.5 14 F py 0.3 0.0 0.0 0.1 0.0 0.0 14 F dz2 4.6 1.5 11.6 13.1 0.5 9.4 14 F dxz 0.1 0.8 4.3 5.4 0.1 2.0 14 F dyz 18.8 0.1 1.7 3.0 0.1 0.1 14 F dx2y2 0.0 0.2 0.1 0.1 0.0 0.1 14 F dxy 0.5 0.5 0.1 0.2 0.0 0.0 15 F s 0.3 0.0 0.7 1.1 0.2 1.7 15 F pz 0.4 0.0 0.0 0.0 0.0 0.1 15 F py 0.0 0.0 0.3 0.7 0.1 0.6 15 F dz2 9.6 1.5 1.6 3.2 0.0 0.5 15 F dxz 0.0 0.1 0.2 0.5 0.2 0.6 15 F dyz 11.5 0.4 2.3 5.3 1.8 7.2 15 F dx2y2 0.0 1.2 4.5 8.4 1.0 4.8 15 F dxy 3.0 0.0 2.1 5.0 1.5 1.6 16 F s 0.2 0.1 0.8 0.8 0.7 2.6 16 F pz 0.1 0.2 0.1 0.1 0.2 0.5 16 F py 0.0 0.1 0.3 0.5 0.3 0.7 16 F dz2 3.4 14.5 0.2 0.4 0.1 0.4 16 F dxz 0.8 0.3 0.2 0.2 0.3 0.3 16 F dyz 1.6 1.3 6.6 8.1 8.4 16.2 16 F dx2y2 0.0 2.4 4.2 4.9 3.7 4.9 16 F dxy 1.3 0.9 0.4 0.5 1.1 0.2 17 F s 0.0 0.3 1.0 1.1 0.3 2.7 17 F pz 0.0 0.2 0.4 0.4 0.1 1.0 17 F py 0.1 0.2 0.1 0.2 0.0 0.1 17 F dz2 2.7 11.5 5.1 4.4 1.5 12.3 17 F dxz 0.7 0.0 3.5 3.3 1.0 4.2 17 F dyz 4.6 4.6 6.9 7.7 2.3 5.8 17 F dx2y2 0.9 0.4 0.1 0.1 0.1 0.0 17 F dxy 0.0 1.7 0.9 1.0 0.2 0.4 34 F s 0.0 0.1 0.4 0.0 1.7 0.0 34 F pz 0.1 0.4 0.0 0.0 0.0 0.0 34 F px 0.0 0.1 0.2 0.0 1.2 0.0 34 F dz2 1.2 5.9 2.3 0.2 5.3 0.0 34 F dxz 2.6 10.8 0.0 0.2 4.3 0.0 34 F dyz 0.0 0.5 0.0 0.0 0.0 0.1 34 F dx2y2 0.0 1.1 3.5 0.9 22.3 0.0 34 F dxy 1.3 0.3 0.1 0.3 0.9 0.2 35 F s 0.1 0.6 0.9 0.1 1.4 0.0 35 F pz 0.0 0.1 0.6 0.0 0.7 0.0 35 F px 0.1 0.2 0.0 0.0 0.1 0.0 35 F py 0.1 0.0 0.0 0.0 0.0 0.0 35 F dz2 0.8 1.4 15.7 0.7 18.7 0.1 35 F dxz 2.5 12.6 1.0 0.1 1.6 0.0 35 F dyz 4.2 1.6 0.3 0.1 0.4 0.7 35 F dxy 1.1 0.0 0.0 0.0 0.0 0.3 426 427 4.30016 4.31933 0.00000 0.00000 -------- -------- 9 C s 0.0 0.1 10 C s 0.0 0.1 11 C pz 2.0 0.3 11 C py 0.4 0.2 11 C dz2 2.6 0.3 11 C dxz 0.8 0.1 11 C dyz 0.6 1.3 11 C dx2y2 0.9 0.2 11 C dxy 0.4 0.0 12 C pz 1.0 2.1 12 C px 0.2 1.3 12 C dz2 1.8 5.1 12 C dxz 0.1 1.7 12 C dx2y2 0.4 1.6 13 C pz 1.2 0.3 13 C dz2 0.7 0.0 13 C dxz 0.5 0.0 13 C dyz 1.3 1.6 13 C dx2y2 0.4 0.0 14 F s 2.3 0.1 14 F pz 0.9 0.1 14 F dz2 15.9 1.9 14 F dxz 2.9 0.5 14 F dyz 0.9 0.6 15 F s 1.9 0.6 15 F pz 0.2 0.1 15 F py 0.6 0.3 15 F dz2 0.1 0.7 15 F dxz 0.9 0.3 15 F dyz 8.7 2.9 15 F dx2y2 5.2 1.6 15 F dxy 1.3 1.4 16 F s 0.9 0.5 16 F pz 0.2 0.1 16 F py 0.2 0.2 16 F dz2 0.7 0.0 16 F dxz 0.1 0.2 16 F dyz 5.4 4.2 16 F dx2y2 1.5 1.0 16 F dxy 0.0 0.3 17 F s 1.2 0.1 17 F pz 0.4 0.1 17 F py 0.2 0.0 17 F dz2 5.1 2.0 17 F dxz 1.6 0.6 17 F dyz 4.3 0.0 17 F dx2y2 0.1 0.1 34 F s 0.8 3.3 34 F pz 0.0 0.2 34 F px 0.2 1.4 34 F dz2 0.0 4.0 34 F dxz 2.4 9.6 34 F dx2y2 1.6 15.8 34 F dxy 0.1 0.7 35 F s 2.0 2.3 35 F pz 0.6 1.2 35 F dz2 11.4 21.5 35 F dxz 0.8 0.7 35 F dyz 0.1 0.6 ---------------------------- LOEWDIN REDUCED ACTIVE MOs ---------------------------- 96 97 98 99 100 101 -0.44371 -0.40932 -0.36043 -0.37184 -0.20395 -0.03798 2.00000 2.00000 2.00000 1.86190 1.18376 0.80485 -------- -------- -------- -------- -------- -------- 0 C pz 1.1 8.3 0.0 10.5 13.4 21.8 1 C pz 3.6 0.0 0.1 26.9 11.0 2.3 2 C pz 4.8 3.7 1.4 5.5 6.9 15.0 4 S pz 0.2 61.6 0.1 4.2 7.0 2.2 6 C pz 1.2 0.0 6.6 8.6 15.5 23.2 7 C pz 11.0 0.0 22.1 0.0 0.1 0.3 9 C pz 1.8 1.0 0.5 26.3 11.3 5.4 10 C pz 7.9 5.2 1.1 4.7 13.7 7.2 36 C pz 2.9 0.1 35.4 0.4 0.9 0.3 37 S pz 37.3 0.4 19.4 3.7 6.9 2.7 102 103 104 105 106 107 0.12995 0.13716 0.14417 0.16335 0.17122 0.18943 0.14949 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 20.3 0.0 0.1 0.0 0.0 0.0 1 C pz 18.1 0.0 0.4 0.0 0.1 0.1 3 C px 0.1 0.3 5.6 0.1 0.4 0.7 4 S py 0.1 0.0 19.7 0.6 0.0 7.6 4 S dxy 0.0 0.0 6.7 0.2 0.1 2.1 5 H s 0.0 0.1 0.3 1.3 6.5 5.7 6 C pz 16.0 0.2 0.0 0.0 0.0 0.3 7 C pz 0.1 35.5 0.0 0.1 0.0 0.0 7 C px 0.1 0.0 1.8 1.0 1.3 6.4 9 C pz 18.8 0.0 0.2 0.0 0.0 0.1 10 C pz 6.9 0.1 0.4 0.0 0.0 0.1 18 C s 0.0 0.0 0.1 8.1 1.3 1.7 19 H s 0.0 0.1 0.0 12.3 1.0 12.4 20 H s 0.0 2.9 0.3 12.8 2.3 0.5 21 C s 0.0 0.0 1.6 0.7 8.8 0.1 22 H s 0.0 0.0 1.5 1.8 15.3 2.6 23 H s 0.6 0.0 2.1 0.8 12.4 0.0 24 H s 0.6 0.0 3.1 0.5 12.0 0.4 33 H s 0.0 2.9 0.2 10.8 2.3 0.4 36 C pz 0.1 30.9 0.0 0.1 0.1 0.0 37 S px 0.0 0.0 4.4 2.0 3.3 11.7 37 S dx2y2 0.0 0.0 2.3 2.3 2.1 5.3 38 H s 0.0 0.0 7.3 8.2 0.9 5.8 ------------------------------------------------------------------------------ ORCA POPULATION ANALYSIS ------------------------------------------------------------------------------ Input electron density ... dae-cas.scfp BaseName (.gbw .S,...) ... dae-cas ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.230476 1 C : 0.053807 2 C : -0.070062 3 C : -0.420528 4 S : 0.075258 5 H : 0.071990 6 C : -0.113595 7 C : -0.213047 8 C : -0.285454 9 C : -0.186062 10 C : -0.166784 11 C : 0.765097 12 C : 0.568010 13 C : 0.773221 14 F : -0.327864 15 F : -0.325395 16 F : -0.333099 17 F : -0.331659 18 C : 0.070668 19 H : 0.051878 20 H : 0.062638 21 C : 0.064646 22 H : 0.052171 23 H : 0.065304 24 H : 0.062766 25 C : 0.136900 26 H : 0.064054 27 H : 0.048883 28 H : 0.046021 29 C : 0.170567 30 H : 0.046841 31 H : 0.066994 32 H : 0.050052 33 H : 0.063803 34 F : -0.307341 35 F : -0.319292 36 C : 0.003573 37 S : 0.139249 38 H : 0.056267 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.147148 s : 3.147148 pz : 0.991619 p : 3.029701 px : 1.000014 py : 1.038067 dz2 : 0.004528 d : 0.053627 dxz : 0.009385 dyz : 0.006017 dx2y2 : 0.015065 dxy : 0.018633 1 C s : 3.145090 s : 3.145090 pz : 0.970536 p : 2.756616 px : 0.881189 py : 0.904891 dz2 : 0.003786 d : 0.044487 dxz : 0.007565 dyz : 0.005283 dx2y2 : 0.015689 dxy : 0.012164 2 C s : 3.080546 s : 3.080546 pz : 0.979925 p : 2.936780 px : 0.990654 py : 0.966201 dz2 : 0.004715 d : 0.052735 dxz : 0.008133 dyz : 0.008217 dx2y2 : 0.014297 dxy : 0.017373 3 C s : 3.329435 s : 3.329435 pz : 1.106247 p : 3.030036 px : 0.933932 py : 0.989856 dz2 : 0.015834 d : 0.061057 dxz : 0.008599 dyz : 0.013091 dx2y2 : 0.007769 dxy : 0.015763 4 S s : 5.863804 s : 5.863804 pz : 3.784509 p : 9.967779 px : 3.270625 py : 2.912645 dz2 : 0.012846 d : 0.093159 dxz : 0.008671 dyz : 0.011319 dx2y2 : 0.013317 dxy : 0.047006 5 H s : 0.901631 s : 0.901631 pz : 0.004051 p : 0.026379 px : 0.010668 py : 0.011660 6 C s : 3.012763 s : 3.012763 pz : 0.995412 p : 3.050261 px : 1.037635 py : 1.017214 dz2 : 0.004998 d : 0.050570 dxz : 0.007262 dyz : 0.008227 dx2y2 : 0.016199 dxy : 0.013884 7 C s : 3.107600 s : 3.107600 pz : 1.004276 p : 3.050019 px : 0.972659 py : 1.073084 dz2 : 0.004625 d : 0.055428 dxz : 0.005926 dyz : 0.011608 dx2y2 : 0.020407 dxy : 0.012862 8 C s : 3.228627 s : 3.228627 pz : 1.088031 p : 2.993714 px : 0.962131 py : 0.943552 dz2 : 0.015680 d : 0.063114 dxz : 0.009111 dyz : 0.013519 dx2y2 : 0.009585 dxy : 0.015220 9 C s : 3.042269 s : 3.042269 pz : 1.071541 p : 3.091482 px : 1.024971 py : 0.994970 dz2 : 0.004856 d : 0.052310 dxz : 0.005898 dyz : 0.009616 dx2y2 : 0.018426 dxy : 0.013515 10 C s : 2.998713 s : 2.998713 pz : 1.094415 p : 3.117002 px : 1.044211 py : 0.978376 dz2 : 0.004604 d : 0.051069 dxz : 0.005928 dyz : 0.008361 dx2y2 : 0.017212 dxy : 0.014964 11 C s : 2.929516 s : 2.929516 pz : 0.563209 p : 2.162518 px : 0.867711 py : 0.731598 dz2 : 0.038152 d : 0.142868 dxz : 0.023616 dyz : 0.033215 dx2y2 : 0.025360 dxy : 0.022526 12 C s : 3.029587 s : 3.029587 pz : 0.598466 p : 2.260353 px : 0.715795 py : 0.946092 dz2 : 0.040506 d : 0.142050 dxz : 0.030939 dyz : 0.019772 dx2y2 : 0.023550 dxy : 0.027282 13 C s : 2.913990 s : 2.913990 pz : 0.532042 p : 2.170848 px : 0.904457 py : 0.734348 dz2 : 0.035263 d : 0.141941 dxz : 0.022202 dyz : 0.039797 dx2y2 : 0.019118 dxy : 0.025562 14 F s : 3.934255 s : 3.934255 pz : 1.543730 p : 5.385092 px : 1.915665 py : 1.925698 dz2 : 0.004665 d : 0.008517 dxz : 0.002108 dyz : 0.001426 dx2y2 : 0.000177 dxy : 0.000140 15 F s : 3.932675 s : 3.932675 pz : 1.847373 p : 5.383942 px : 1.913191 py : 1.623377 dz2 : 0.000945 d : 0.008778 dxz : 0.000586 dyz : 0.003021 dx2y2 : 0.002439 dxy : 0.001787 16 F s : 3.935790 s : 3.935790 pz : 1.764689 p : 5.388713 px : 1.938274 py : 1.685750 dz2 : 0.001123 d : 0.008596 dxz : 0.000701 dyz : 0.003996 dx2y2 : 0.001727 dxy : 0.001050 17 F s : 3.935660 s : 3.935660 pz : 1.595006 p : 5.387485 px : 1.912695 py : 1.879784 dz2 : 0.003474 d : 0.008514 dxz : 0.001960 dyz : 0.002314 dx2y2 : 0.000338 dxy : 0.000427 18 C s : 3.005152 s : 3.005152 pz : 1.021628 p : 2.887570 px : 0.951877 py : 0.914065 dz2 : 0.007704 d : 0.036610 dxz : 0.002415 dyz : 0.010597 dx2y2 : 0.007665 dxy : 0.008229 19 H s : 0.922682 s : 0.922682 pz : 0.003882 p : 0.025439 px : 0.017638 py : 0.003919 20 H s : 0.911787 s : 0.911787 pz : 0.012162 p : 0.025575 px : 0.004047 py : 0.009367 21 C s : 3.008208 s : 3.008208 pz : 1.024760 p : 2.889916 px : 0.989884 py : 0.875272 dz2 : 0.007650 d : 0.037230 dxz : 0.010606 dyz : 0.002950 dx2y2 : 0.005021 dxy : 0.011004 22 H s : 0.922378 s : 0.922378 pz : 0.003892 p : 0.025451 px : 0.010095 py : 0.011463 23 H s : 0.909195 s : 0.909195 pz : 0.012762 p : 0.025501 px : 0.009160 py : 0.003579 24 H s : 0.911718 s : 0.911718 pz : 0.014053 p : 0.025516 px : 0.008144 py : 0.003319 25 C s : 2.995726 s : 2.995726 pz : 0.824983 p : 2.831201 px : 1.012795 py : 0.993423 dz2 : 0.011064 d : 0.036173 dxz : 0.004170 dyz : 0.006760 dx2y2 : 0.005554 dxy : 0.008624 26 H s : 0.910740 s : 0.910740 pz : 0.003631 p : 0.025206 px : 0.011543 py : 0.010033 27 H s : 0.926140 s : 0.926140 pz : 0.006177 p : 0.024977 px : 0.004276 py : 0.014524 28 H s : 0.928693 s : 0.928693 pz : 0.004388 p : 0.025286 px : 0.014727 py : 0.006171 29 C s : 2.983590 s : 2.983590 pz : 0.814137 p : 2.809399 px : 1.008987 py : 0.986275 dz2 : 0.011483 d : 0.036444 dxz : 0.003504 dyz : 0.007196 dx2y2 : 0.005331 dxy : 0.008930 30 H s : 0.928287 s : 0.928287 pz : 0.006381 p : 0.024872 px : 0.003847 py : 0.014644 31 H s : 0.907712 s : 0.907712 pz : 0.004180 p : 0.025294 px : 0.013779 py : 0.007335 32 H s : 0.925019 s : 0.925019 pz : 0.003700 p : 0.024929 px : 0.012912 py : 0.008317 33 H s : 0.910690 s : 0.910690 pz : 0.014581 p : 0.025506 px : 0.004424 py : 0.006502 34 F s : 3.929403 s : 3.929403 pz : 1.885833 p : 5.368740 px : 1.548734 py : 1.934173 dz2 : 0.001147 d : 0.009198 dxz : 0.002625 dyz : 0.000224 dx2y2 : 0.003509 dxy : 0.001693 35 F s : 3.933668 s : 3.933668 pz : 1.508671 p : 5.376714 px : 1.928153 py : 1.939890 dz2 : 0.005548 d : 0.008909 dxz : 0.001472 dyz : 0.001780 dx2y2 : 0.000061 dxy : 0.000048 36 C s : 3.177991 s : 3.177991 pz : 1.011645 p : 2.777114 px : 0.884202 py : 0.881267 dz2 : 0.004023 d : 0.041322 dxz : 0.002460 dyz : 0.008860 dx2y2 : 0.012712 dxy : 0.013267 37 S s : 5.860966 s : 5.860966 pz : 3.790026 p : 9.891665 px : 3.046262 py : 3.055377 dz2 : 0.014669 d : 0.108121 dxz : 0.009637 dyz : 0.013549 dx2y2 : 0.060223 dxy : 0.010043 38 H s : 0.917832 s : 0.917832 pz : 0.004235 p : 0.025902 px : 0.018294 py : 0.003373 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.137027 1 C : -0.025255 2 C : -0.028072 3 C : -0.104742 4 S : 0.299964 5 H : 0.041029 6 C : -0.132904 7 C : -0.133891 8 C : -0.060674 9 C : -0.094349 10 C : -0.080335 11 C : 0.231065 12 C : 0.204753 13 C : 0.235386 14 F : -0.142536 15 F : -0.129479 16 F : -0.134763 17 F : -0.143109 18 C : -0.035763 19 H : 0.033559 20 H : 0.034383 21 C : -0.037593 22 H : 0.032795 23 H : 0.034344 24 H : 0.033971 25 C : -0.008079 26 H : 0.025810 27 H : 0.025658 28 H : 0.014738 29 C : -0.017841 30 H : 0.024747 31 H : 0.029189 32 H : 0.020345 33 H : 0.034000 34 F : -0.110211 35 F : -0.124842 36 C : -0.055909 37 S : 0.351967 38 H : 0.029673 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.923716 s : 2.923716 pz : 0.982792 p : 3.104446 px : 1.084724 py : 1.036930 dz2 : 0.007812 d : 0.108865 dxz : 0.017173 dyz : 0.011391 dx2y2 : 0.032360 dxy : 0.040130 1 C s : 2.862028 s : 2.862028 pz : 0.967106 p : 3.060207 px : 1.056564 py : 1.036538 dz2 : 0.007499 d : 0.103020 dxz : 0.014877 dyz : 0.010106 dx2y2 : 0.038765 dxy : 0.031773 2 C s : 2.849217 s : 2.849217 pz : 0.962608 p : 3.059656 px : 1.049405 py : 1.047642 dz2 : 0.009108 d : 0.119200 dxz : 0.016653 dyz : 0.015989 dx2y2 : 0.035254 dxy : 0.042196 3 C s : 2.899410 s : 2.899410 pz : 1.073863 p : 3.082193 px : 0.984596 py : 1.023735 dz2 : 0.031669 d : 0.123138 dxz : 0.016014 dyz : 0.026760 dx2y2 : 0.016275 dxy : 0.032420 4 S s : 5.536921 s : 5.536921 pz : 3.732627 p : 10.044751 px : 3.351702 py : 2.960422 dz2 : 0.015726 d : 0.118364 dxz : 0.011419 dyz : 0.014875 dx2y2 : 0.017519 dxy : 0.058824 5 H s : 0.888193 s : 0.888193 pz : 0.014338 p : 0.070778 px : 0.026956 py : 0.029484 6 C s : 2.911618 s : 2.911618 pz : 1.004142 p : 3.112606 px : 1.071963 py : 1.036501 dz2 : 0.009158 d : 0.108679 dxz : 0.014877 dyz : 0.016372 dx2y2 : 0.036637 dxy : 0.031635 7 C s : 2.921854 s : 2.921854 pz : 0.991066 p : 3.101068 px : 1.003290 py : 1.106712 dz2 : 0.007821 d : 0.110970 dxz : 0.011814 dyz : 0.019737 dx2y2 : 0.043085 dxy : 0.028512 8 C s : 2.843192 s : 2.843192 pz : 1.048524 p : 3.082448 px : 1.006983 py : 1.026941 dz2 : 0.032596 d : 0.135033 dxz : 0.017601 dyz : 0.028866 dx2y2 : 0.021621 dxy : 0.034349 9 C s : 2.845371 s : 2.845371 pz : 1.033888 p : 3.127895 px : 1.042509 py : 1.051498 dz2 : 0.009712 d : 0.121082 dxz : 0.012376 dyz : 0.019436 dx2y2 : 0.046828 dxy : 0.032729 10 C s : 2.841046 s : 2.841046 pz : 1.047242 p : 3.121747 px : 1.042779 py : 1.031726 dz2 : 0.009147 d : 0.117542 dxz : 0.011771 dyz : 0.016591 dx2y2 : 0.044159 dxy : 0.035873 11 C s : 2.840430 s : 2.840430 pz : 0.752563 p : 2.632634 px : 1.031097 py : 0.848974 dz2 : 0.078607 d : 0.295871 dxz : 0.046889 dyz : 0.068155 dx2y2 : 0.054848 dxy : 0.047371 12 C s : 2.860193 s : 2.860193 pz : 0.762434 p : 2.642917 px : 0.822679 py : 1.057804 dz2 : 0.083367 d : 0.292137 dxz : 0.061847 dyz : 0.040753 dx2y2 : 0.046141 dxy : 0.060028 13 C s : 2.842489 s : 2.842489 pz : 0.729518 p : 2.629396 px : 1.044060 py : 0.855817 dz2 : 0.072529 d : 0.292730 dxz : 0.043375 dyz : 0.081428 dx2y2 : 0.039929 dxy : 0.055468 14 F s : 3.742294 s : 3.742294 pz : 1.564907 p : 5.388167 px : 1.907051 py : 1.916209 dz2 : 0.006691 d : 0.012075 dxz : 0.002989 dyz : 0.001914 dx2y2 : 0.000297 dxy : 0.000185 15 F s : 3.734173 s : 3.734173 pz : 1.843354 p : 5.382928 px : 1.903047 py : 1.636527 dz2 : 0.001229 d : 0.012379 dxz : 0.000794 dyz : 0.004230 dx2y2 : 0.003547 dxy : 0.002577 16 F s : 3.736587 s : 3.736587 pz : 1.768318 p : 5.386059 px : 1.924891 py : 1.692850 dz2 : 0.001397 d : 0.012117 dxz : 0.000967 dyz : 0.005744 dx2y2 : 0.002467 dxy : 0.001542 17 F s : 3.741573 s : 3.741573 pz : 1.612440 p : 5.389460 px : 1.903774 py : 1.873247 dz2 : 0.004827 d : 0.012076 dxz : 0.002793 dyz : 0.003324 dx2y2 : 0.000496 dxy : 0.000635 18 C s : 2.831838 s : 2.831838 pz : 1.061740 p : 3.119844 px : 1.045139 py : 1.012965 dz2 : 0.017143 d : 0.084082 dxz : 0.004686 dyz : 0.024653 dx2y2 : 0.018531 dxy : 0.019069 19 H s : 0.902049 s : 0.902049 pz : 0.011640 p : 0.064391 px : 0.041099 py : 0.011652 20 H s : 0.900594 s : 0.900594 pz : 0.029129 p : 0.065024 px : 0.012110 py : 0.023785 21 C s : 2.831983 s : 2.831983 pz : 1.062661 p : 3.119655 px : 1.046193 py : 1.010801 dz2 : 0.016974 d : 0.085955 dxz : 0.024379 dyz : 0.006657 dx2y2 : 0.012318 dxy : 0.025627 22 H s : 0.902636 s : 0.902636 pz : 0.011738 p : 0.064569 px : 0.024818 py : 0.028013 23 H s : 0.900305 s : 0.900305 pz : 0.030525 p : 0.065350 px : 0.023216 py : 0.011610 24 H s : 0.900817 s : 0.900817 pz : 0.033271 p : 0.065212 px : 0.020974 py : 0.010968 25 C s : 2.843166 s : 2.843166 pz : 0.967223 p : 3.083269 px : 1.061215 py : 1.054831 dz2 : 0.025332 d : 0.081644 dxz : 0.009764 dyz : 0.015891 dx2y2 : 0.011931 dxy : 0.018725 26 H s : 0.907342 s : 0.907342 pz : 0.013315 p : 0.066849 px : 0.028368 py : 0.025166 27 H s : 0.908980 s : 0.908980 pz : 0.018245 p : 0.065362 px : 0.012619 py : 0.034498 28 H s : 0.917782 s : 0.917782 pz : 0.015037 p : 0.067480 px : 0.035638 py : 0.016804 29 C s : 2.843628 s : 2.843628 pz : 0.972117 p : 3.090729 px : 1.062882 py : 1.055731 dz2 : 0.026571 d : 0.083484 dxz : 0.008795 dyz : 0.017294 dx2y2 : 0.011391 dxy : 0.019433 30 H s : 0.909893 s : 0.909893 pz : 0.018946 p : 0.065360 px : 0.011616 py : 0.034798 31 H s : 0.903974 s : 0.903974 pz : 0.014279 p : 0.066837 px : 0.033264 py : 0.019295 32 H s : 0.913677 s : 0.913677 pz : 0.013008 p : 0.065978 px : 0.031384 py : 0.021585 33 H s : 0.900954 s : 0.900954 pz : 0.034396 p : 0.065046 px : 0.012924 py : 0.017726 34 F s : 3.728274 s : 3.728274 pz : 1.876761 p : 5.368861 px : 1.572245 py : 1.919855 dz2 : 0.001607 d : 0.013076 dxz : 0.003512 dyz : 0.000296 dx2y2 : 0.005172 dxy : 0.002489 35 F s : 3.734163 s : 3.734163 pz : 1.534531 p : 5.377999 px : 1.916988 py : 1.926479 dz2 : 0.008058 d : 0.012681 dxz : 0.001820 dyz : 0.002627 dx2y2 : 0.000091 dxy : 0.000085 36 C s : 2.873043 s : 2.873043 pz : 1.005235 p : 3.088373 px : 1.037360 py : 1.045778 dz2 : 0.007920 d : 0.094493 dxz : 0.005076 dyz : 0.016134 dx2y2 : 0.031303 dxy : 0.034060 37 S s : 5.512642 s : 5.512642 pz : 3.745192 p : 9.997372 px : 3.101144 py : 3.151036 dz2 : 0.018042 d : 0.138019 dxz : 0.011894 dyz : 0.018211 dx2y2 : 0.076222 dxy : 0.013650 38 H s : 0.899376 s : 0.899376 pz : 0.015607 p : 0.070952 px : 0.044023 py : 0.011321 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.2305 6.0000 -0.2305 3.8091 3.3539 0.4552 1 C 5.9462 6.0000 0.0538 3.9389 3.6681 0.2708 2 C 6.0701 6.0000 -0.0701 3.9253 3.6732 0.2521 3 C 6.4205 6.0000 -0.4205 3.7370 3.7244 0.0126 4 S 15.9247 16.0000 0.0753 2.1767 2.0653 0.1114 5 H 0.9280 1.0000 0.0720 1.0062 1.0046 0.0016 6 C 6.1136 6.0000 -0.1136 3.9388 3.4295 0.5093 7 C 6.2130 6.0000 -0.2130 3.8894 3.8835 0.0059 8 C 6.2855 6.0000 -0.2855 3.7515 3.7415 0.0100 9 C 6.1861 6.0000 -0.1861 3.9840 3.6629 0.3211 10 C 6.1668 6.0000 -0.1668 3.9540 3.6974 0.2567 11 C 5.2349 6.0000 0.7651 3.7967 3.7802 0.0165 12 C 5.4320 6.0000 0.5680 3.8799 3.8655 0.0144 13 C 5.2268 6.0000 0.7732 3.7181 3.7084 0.0097 14 F 9.3279 9.0000 -0.3279 0.9521 0.9460 0.0061 15 F 9.3254 9.0000 -0.3254 0.9714 0.9694 0.0020 16 F 9.3331 9.0000 -0.3331 0.9604 0.9575 0.0029 17 F 9.3317 9.0000 -0.3317 0.9494 0.9440 0.0054 18 C 5.9293 6.0000 0.0707 3.9154 3.9153 0.0001 19 H 0.9481 1.0000 0.0519 0.9892 0.9891 0.0001 20 H 0.9374 1.0000 0.0626 0.9800 0.9796 0.0004 21 C 5.9354 6.0000 0.0646 3.9219 3.9189 0.0030 22 H 0.9478 1.0000 0.0522 0.9888 0.9888 0.0001 23 H 0.9347 1.0000 0.0653 0.9799 0.9666 0.0133 24 H 0.9372 1.0000 0.0628 0.9792 0.9670 0.0122 25 C 5.8631 6.0000 0.1369 3.7588 3.7434 0.0153 26 H 0.9359 1.0000 0.0641 0.9894 0.9887 0.0008 27 H 0.9511 1.0000 0.0489 0.9902 0.9901 0.0001 28 H 0.9540 1.0000 0.0460 1.0061 0.9978 0.0083 29 C 5.8294 6.0000 0.1706 3.7280 3.7188 0.0091 30 H 0.9532 1.0000 0.0468 0.9960 0.9951 0.0009 31 H 0.9330 1.0000 0.0670 0.9876 0.9869 0.0008 32 H 0.9499 1.0000 0.0501 0.9974 0.9938 0.0036 33 H 0.9362 1.0000 0.0638 0.9809 0.9804 0.0005 34 F 9.3073 9.0000 -0.3073 0.9910 0.9903 0.0008 35 F 9.3193 9.0000 -0.3193 0.9574 0.9569 0.0006 36 C 5.9964 6.0000 0.0036 3.8951 3.8784 0.0167 37 S 15.8608 16.0000 0.1392 2.2444 2.1330 0.1114 38 H 0.9437 1.0000 0.0563 1.0017 1.0015 0.0002 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.3271 B( 0-C , 4-S ) : 1.0517 B( 0-C , 21-C ) : 1.0086 B( 1-C , 2-C ) : 1.3349 B( 1-C , 5-H ) : 0.9867 B( 2-C , 3-C ) : 0.9213 B( 2-C , 10-C ) : 1.5109 B( 3-C , 4-S ) : 1.0451 B( 3-C , 8-C ) : 0.9166 B( 3-C , 29-C ) : 0.9333 B( 6-C , 8-C ) : 0.9774 B( 6-C , 9-C ) : 1.4729 B( 6-C , 37-S ) : 1.0490 B( 7-C , 18-C ) : 0.9969 B( 7-C , 36-C ) : 1.9087 B( 7-C , 37-S ) : 0.9799 B( 8-C , 25-C ) : 0.9517 B( 8-C , 36-C ) : 1.0149 B( 9-C , 10-C ) : 1.2859 B( 9-C , 11-C ) : 0.9059 B( 10-C , 13-C ) : 0.9101 B( 11-C , 12-C ) : 1.0211 B( 11-C , 14-F ) : 0.9378 B( 11-C , 15-F ) : 0.9335 B( 12-C , 13-C ) : 0.9731 B( 12-C , 34-F ) : 0.9494 B( 12-C , 35-F ) : 0.9413 B( 13-C , 16-F ) : 0.9123 B( 13-C , 17-F ) : 0.9296 B( 18-C , 19-H ) : 0.9857 B( 18-C , 20-H ) : 0.9720 B( 18-C , 33-H ) : 0.9734 B( 21-C , 22-H ) : 0.9839 B( 21-C , 23-H ) : 0.9707 B( 21-C , 24-H ) : 0.9707 B( 25-C , 26-H ) : 0.9775 B( 25-C , 27-H ) : 0.9787 B( 25-C , 28-H ) : 0.9730 B( 29-C , 30-H ) : 0.9779 B( 29-C , 31-H ) : 0.9724 B( 29-C , 32-H ) : 0.9761 B( 36-C , 38-H ) : 0.9939 ------------------------------------------------------------- Forming the transition densities ... done in 0.0 sec ------------------------------------------------------------- Memory for address arrays ... done Make address arrays ... done Memory for buffers ... done Setting up spin-function prototypes ... (MAXOPEN=4) 0 2 4 6 done Trivial cases - DOMO's ... done ( 0.0 MB) Number of open shells ... 0 domo->virtual excitations ... done ( 0.0 MB) domo->somo excitations ... done ( 0.0 MB) somo->virtual excitations ... done ( 0.0 MB) somo->somo excitations ... done ( 0.0 MB) Number of open shells ... 2 domo->virtual excitations ... done ( 0.0 MB) domo->somo excitations ... done ( 0.0 MB) somo->virtual excitations ... done ( 0.0 MB) somo->somo excitations ... done ( 0.0 MB) Number of open shells ... 4 domo->virtual excitations ... done ( 0.0 MB) domo->somo excitations ... done ( 0.0 MB) somo->virtual excitations ... done ( 0.0 MB) somo->somo excitations ... done ( 0.0 MB) Coupling container construction done -------------- CASSCF TIMINGS -------------- Total time ... 219.4 sec Sum of individual times ... 218.1 sec ( 99.4%) Calculation of AO operators F(Core) operator ... 39.4 sec ( 17.9%) G(Act) operator ... 38.1 sec ( 17.3%) Calculation of MO transformed quantities J(MO) operators ... 138.6 sec ( 63.2%) AO->MO one electron integrals ... 0.3 sec ( 0.1%) Configuration interaction steps CI-setup phase ... 0.0 sec ( 0.0%) CI-solution phase ... 0.2 sec ( 0.1%) Generation of densities ... 0.0 sec ( 0.0%) Orbital improvement steps Orbital gradient ... 0.1 sec ( 0.0%) O(1) converger ... 1.4 sec ( 0.7%) CPCM steps Total CPCM time ... 0.0 sec ( 0.0%) Properties ... 0.0 sec ( 0.0%) SOC integral calculation ... 0.0 sec ( 0.0%) SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) SOC RMEs ... 0.0 sec ( 0.0%) Maximum memory used throughout the entire CASSCF-calculation: 81.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... dae-cas.gbw Number of atoms ... 39 Number of basis functions ... 428 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... YES Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 39 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.2328, 0.0028, 0.0008) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 28.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA-CASSCF ------------------------------------------------------------------------------- Setting up the integral package ... done ========================================== CASSCF UV, CD spectra and dipole moments ========================================== ---------------------------------------------------------------------------------------------------- ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS ---------------------------------------------------------------------------------------------------- Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ (eV) (cm-1) (nm) (au**2) (au) (au) (au) ---------------------------------------------------------------------------------------------------- 0-1A -> 1-1A 4.873971 39311.2 254.4 0.285803011 2.39346 0.71964 -1.36807 0.06285 0-1A -> 2-1A 5.039988 40650.2 246.0 0.350133740 2.83561 0.64383 -1.55387 0.08104 ------------------------------------------------------------------------------------------ CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS ------------------------------------------------------------------------------------------ Transition Energy Energy Wavelength R MX MY MZ (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) ------------------------------------------------------------------------------------------ 0-1A -> 1-1A 4.873971 39311.2 254.4 6.92320 -0.04394 -0.03971 -0.59486 0-1A -> 2-1A 5.039988 40650.2 246.0 4.74083 -0.05741 -0.04828 -0.59369 -------------- CASSCF TIMINGS -------------- Total time ... 0.1 sec Sum of individual times ... 0.1 sec ( 68.0%) Calculation of AO operators Calculation of MO transformed quantities Configuration interaction steps CI-setup phase ... 0.1 sec ( 68.0%) Orbital improvement steps Properties ... 0.0 sec ( 0.0%) SOC integral calculation ... 0.0 sec ( 0.0%) SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) SOC RMEs ... 0.0 sec ( 0.0%) Maximum memory used throughout the entire CASSCF-calculation: 59.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2042.225582130954 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... dae-cas.gbw Number of atoms ... 39 Number of basis functions ... 428 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.232783 0.002787 0.000794 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : CASSCF/ALL STATES AVERAGE Type of density : Electron Density Level : Unrelaxed density State : -1 Multiplicity : -1 Irrep : 0 Energy : -2042.2255821309540806 Eh Basis : AO X Y Z Electronic contribution: -44.319351189 0.350283554 0.107692909 Nuclear contribution : 47.021917654 -0.563044634 -0.160731024 ----------------------------------------- Total Dipole Moment : 2.702566464 -0.212761081 -0.053038115 ----------------------------------------- Magnitude (a.u.) : 2.711447181 Magnitude (Debye) : 6.891951021 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.008174 0.006791 0.004234 Rotational constants in MHz : 245.051471 203.590522 126.942463 Dipole components along the rotational axes: x,y,z [a.u.] : -2.704572 -0.186016 -0.051351 x,y,z [Debye]: -6.874474 -0.472814 -0.130525 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 24.5 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file dae-cas.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.70019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Kollmar, C.; Sivalingam, K.; Helmich-Paris, B.; Angeli, C.; Neese, F. A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function J. Comput. Chem. 2019 40 , 1463-1470 doi.org/10.1002/jcc.25801 2. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 3. Ugandi, M.; Roemelt, M. A recursive formulation of one-electron coupling coefficients for spin-adapted configuration interaction calculations featuring many unpaired electrons Int. J. Quantum Chem. 2023 123 , e27045 doi.org/10.1002/qua.27045 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 222.176 sec (= 3.703 min) Startup calculation ... 1.103 sec (= 0.018 min) 0.5 % SCF iterations ... 0.568 sec (= 0.009 min) 0.3 % CASSCF iterations ... 219.945 sec (= 3.666 min) 99.0 % Property integrals ... 0.285 sec (= 0.005 min) 0.1 % Property calculations ... 0.275 sec (= 0.005 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 3 minutes 42 seconds 409 msec