***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ###### ,####, ## ## ## ,#' ## #' '# # #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# '#######' ## ## '#######' #' '# #####' # '####' ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship and core code : Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 5.0.3 - RELEASE - With contributions from (in alphabetic order): 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 : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Marcus Kettner : VPT2 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : Initial AUTO-CI Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF 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) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, nearIR, NL-DFT gradient (VV10), updates on ESD, ML-optimized integration grids 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: 5.1.0 For citations please refer to: https://tddft.org/programs/libxc/ This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines Shared memory : Shared parallel matrices ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: 6-31G** H-He, Li-Ne : W. J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, 2257 (1972). Note: He and Ne are unpublished basis sets taken from the Gaussian program. Note: Li and B from J. D. Dill and J. A. Pople, J. Chem. Phys. 62, 2921 (1975). Na - Ar : M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees and J. A. Pople, J. Chem. Phys. 77, 3654 (1982). K - Zn : V. A. Rassolov, J. A. Pople, M. A. Ratner, and T. L. Windus, J. Chem. Phys. 109, 1223 (1998). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of the SHARK integral package has been found! ================================================================================ INPUT FILE ================================================================================ NAME = E:/orca_work/CYSC2023/pentacene/pentacene_spe.inp | 1> ! RKS B3LYP 6-31G** def2/J Normalprint Printbasis PrintMOs PAL8 | 2> | 3> | 4> %plots | 5> dim1 100 | 6> dim2 100 | 7> dim3 100 | 8> Format Gaussian_Cube | 9> ElDens("electrondensity"); | 10> end | 11> | 12> !AIM | 13> | 14> * xyz 0 1 | 15> C -0.00000048367756 0.72165982723477 -1.22105316496338 | 16> C -0.00000804089512 -0.72166408979098 -1.22105064597196 | 17> C -0.00000734534582 -1.40285937176644 0.00000244845150 | 18> C 0.00000048367761 -0.72165982756040 1.22105316504741 | 19> C 0.00000804089518 0.72166408946535 1.22105064588793 | 20> C 0.00000734534605 1.40285937111157 -0.00000244845150 | 21> C -0.00000122350353 1.40243766489888 -2.45416441312902 | 22> C -0.00001590982422 -1.40244623180527 -2.45415951795118 | 23> H -0.00001302976699 -2.48850509334307 0.00000434326073 | 24> C 0.00000122350333 -1.40243766525364 2.45416441339709 | 25> C 0.00001590982386 1.40244623145051 2.45415951768311 | 26> H 0.00001302976706 2.48850509263194 -0.00000434326073 | 27> C -0.00001654929438 -0.71988275236239 -3.66119939855404 | 28> C -0.00000901077545 0.71986997261096 -3.66120191122659 | 29> H 0.00000446632653 2.48811397082576 -2.45266265227011 | 30> H -0.00002158915663 -2.48812253253740 -2.45265396747550 | 31> C -0.00002449574096 -1.40119304316260 -4.91572319511771 | 32> C -0.00000982258845 1.40117588446927 -4.91572808588491 | 33> C 0.00000901077492 -0.71986997249502 3.66120191139658 | 34> C 0.00001654929368 0.71988275247833 3.66119939838404 | 35> H -0.00000446632658 -2.48811397123447 2.45266265264664 | 36> H 0.00002158915637 2.48812253212870 2.45265396709897 | 37> C 0.00000982258793 -1.40117588422278 4.91572808617418 | 38> C 0.00002449574004 1.40119304340910 4.91572319482845 | 39> C 0.00002496927864 0.71005799025093 6.08808425874141 | 40> C 0.00001753368860 -0.71003673845721 6.08808673735948 | 41> H 0.00000412843192 -2.48629947438845 4.91215790237640 | 42> H 0.00003016495846 2.48631662106437 4.91214922311061 | 43> H 0.00003102861551 1.23456771926323 7.03719180327591 | 44> H 0.00001810039623 -1.23454315446359 7.03719611278723 | 45> C -0.00001753368762 0.71003673904606 -6.08808673727428 | 46> C -0.00002496927770 -0.71005798966208 -6.08808425882661 | 47> H -0.00003016495910 -2.48631662085950 -4.91214922352408 | 48> H -0.00000412843221 2.48629947459332 -4.91215790196294 | 49> H -0.00001810039510 1.23454315507955 -7.03719611268734 | 50> H -0.00003102861448 -1.23456771864729 -7.03719180337580 | 51> | 52> ** ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.000000 0.721660 -1.221053 C -0.000008 -0.721664 -1.221051 C -0.000007 -1.402859 0.000002 C 0.000000 -0.721660 1.221053 C 0.000008 0.721664 1.221051 C 0.000007 1.402859 -0.000002 C -0.000001 1.402438 -2.454164 C -0.000016 -1.402446 -2.454160 H -0.000013 -2.488505 0.000004 C 0.000001 -1.402438 2.454164 C 0.000016 1.402446 2.454160 H 0.000013 2.488505 -0.000004 C -0.000017 -0.719883 -3.661199 C -0.000009 0.719870 -3.661202 H 0.000004 2.488114 -2.452663 H -0.000022 -2.488123 -2.452654 C -0.000024 -1.401193 -4.915723 C -0.000010 1.401176 -4.915728 C 0.000009 -0.719870 3.661202 C 0.000017 0.719883 3.661199 H -0.000004 -2.488114 2.452663 H 0.000022 2.488123 2.452654 C 0.000010 -1.401176 4.915728 C 0.000024 1.401193 4.915723 C 0.000025 0.710058 6.088084 C 0.000018 -0.710037 6.088087 H 0.000004 -2.486299 4.912158 H 0.000030 2.486317 4.912149 H 0.000031 1.234568 7.037192 H 0.000018 -1.234543 7.037196 C -0.000018 0.710037 -6.088087 C -0.000025 -0.710058 -6.088084 H -0.000030 -2.486317 -4.912149 H -0.000004 2.486299 -4.912158 H -0.000018 1.234543 -7.037196 H -0.000031 -1.234568 -7.037192 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.000001 1.363739 -2.307456 1 C 6.0000 0 12.011 -0.000015 -1.363747 -2.307451 2 C 6.0000 0 12.011 -0.000014 -2.651020 0.000005 3 C 6.0000 0 12.011 0.000001 -1.363739 2.307456 4 C 6.0000 0 12.011 0.000015 1.363747 2.307451 5 C 6.0000 0 12.011 0.000014 2.651020 -0.000005 6 C 6.0000 0 12.011 -0.000002 2.650223 -4.637699 7 C 6.0000 0 12.011 -0.000030 -2.650239 -4.637689 8 H 1.0000 0 1.008 -0.000025 -4.702593 0.000008 9 C 6.0000 0 12.011 0.000002 -2.650223 4.637699 10 C 6.0000 0 12.011 0.000030 2.650239 4.637689 11 H 1.0000 0 1.008 0.000025 4.702593 -0.000008 12 C 6.0000 0 12.011 -0.000031 -1.360381 -6.918664 13 C 6.0000 0 12.011 -0.000017 1.360357 -6.918669 14 H 1.0000 0 1.008 0.000008 4.701854 -4.634861 15 H 1.0000 0 1.008 -0.000041 -4.701870 -4.634844 16 C 6.0000 0 12.011 -0.000046 -2.647871 -9.289371 17 C 6.0000 0 12.011 -0.000019 2.647839 -9.289380 18 C 6.0000 0 12.011 0.000017 -1.360357 6.918669 19 C 6.0000 0 12.011 0.000031 1.360381 6.918664 20 H 1.0000 0 1.008 -0.000008 -4.701854 4.634861 21 H 1.0000 0 1.008 0.000041 4.701870 4.634844 22 C 6.0000 0 12.011 0.000019 -2.647839 9.289380 23 C 6.0000 0 12.011 0.000046 2.647871 9.289371 24 C 6.0000 0 12.011 0.000047 1.341815 11.504812 25 C 6.0000 0 12.011 0.000033 -1.341775 11.504817 26 H 1.0000 0 1.008 0.000008 -4.698425 9.282633 27 H 1.0000 0 1.008 0.000057 4.698457 9.282617 28 H 1.0000 0 1.008 0.000059 2.332995 13.298365 29 H 1.0000 0 1.008 0.000034 -2.332948 13.298373 30 C 6.0000 0 12.011 -0.000033 1.341775 -11.504817 31 C 6.0000 0 12.011 -0.000047 -1.341815 -11.504812 32 H 1.0000 0 1.008 -0.000057 -4.698457 -9.282617 33 H 1.0000 0 1.008 -0.000008 4.698425 -9.282633 34 H 1.0000 0 1.008 -0.000034 2.332948 -13.298373 35 H 1.0000 0 1.008 -0.000059 -2.332995 -13.298365 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.443323917048 0.00000000 0.00000000 C 2 1 0 1.398212312772 119.15616572 0.00000000 C 3 2 1 1.398212312772 121.68766854 0.00000000 C 4 3 2 1.443323917048 119.15616572 0.00000000 C 1 2 3 1.398212312538 119.15616572 0.00000000 C 1 2 3 1.408553092577 118.90237404 180.00000085 C 2 1 3 1.408553092752 118.90237404 179.99999879 H 3 2 1 1.085645721593 119.15616573 180.00000000 C 4 3 2 1.408553092752 121.94146023 179.99999915 C 5 4 3 1.408553092577 118.90237404 179.99999915 H 6 1 2 1.085645721537 119.15616572 180.00000085 C 8 2 1 1.386664406710 121.60999868 0.00000000 C 7 1 2 1.386664406563 121.60999870 0.00000000 H 7 1 2 1.085677344596 118.82301975 180.00000000 H 8 2 1 1.085677344650 118.82301976 180.00000000 C 13 8 2 1.427590161271 122.00684893 179.99999915 C 14 7 1 1.427590161229 122.00684895 180.00000000 C 10 4 3 1.386664406710 121.60999868 180.00000000 C 11 5 4 1.386664406563 121.60999870 0.00000000 H 10 4 3 1.085677344650 118.82301976 0.00000000 H 11 5 4 1.085677344596 118.82301975 180.00000000 C 19 10 4 1.427590161271 122.00684893 180.00000000 C 20 11 5 1.427590161229 122.00684895 180.00000000 C 24 20 11 1.360918118728 120.97400360 180.00000000 C 23 19 10 1.360918118726 120.97400359 179.99999915 H 23 19 10 1.085129463326 118.31691464 0.00000000 H 24 20 11 1.085129463285 118.31691464 0.00000000 H 25 24 20 1.084396415965 120.55306615 179.99999879 H 26 23 19 1.084396415965 120.55306613 180.00000000 C 18 14 7 1.360918118728 120.97400360 180.00000000 C 17 13 8 1.360918118726 120.97400359 180.00000000 H 17 13 8 1.085129463326 118.31691464 0.00000000 H 18 14 7 1.085129463285 118.31691464 0.00000000 H 31 18 14 1.084396415965 120.55306615 180.00000000 H 32 17 13 1.084396415965 120.55306613 179.99999915 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.727486925759 0.00000000 0.00000000 C 2 1 0 2.642238348216 119.15616572 0.00000000 C 3 2 1 2.642238348216 121.68766854 0.00000000 C 4 3 2 2.727486925759 119.15616572 0.00000000 C 1 2 3 2.642238347774 119.15616572 0.00000000 C 1 2 3 2.661779590058 118.90237404 180.00000085 C 2 1 3 2.661779590389 118.90237404 179.99999879 H 3 2 1 2.051573092274 119.15616573 180.00000000 C 4 3 2 2.661779590389 121.94146023 179.99999915 C 5 4 3 2.661779590058 118.90237404 179.99999915 H 6 1 2 2.051573092168 119.15616572 180.00000085 C 8 2 1 2.620415968338 121.60999868 0.00000000 C 7 1 2 2.620415968061 121.60999870 0.00000000 H 7 1 2 2.051632851089 118.82301975 180.00000000 H 8 2 1 2.051632851191 118.82301976 180.00000000 C 13 8 2 2.697754436283 122.00684893 179.99999915 C 14 7 1 2.697754436202 122.00684895 180.00000000 C 10 4 3 2.620415968338 121.60999868 180.00000000 C 11 5 4 2.620415968061 121.60999870 0.00000000 H 10 4 3 2.051632851191 118.82301976 0.00000000 H 11 5 4 2.051632851089 118.82301975 180.00000000 C 19 10 4 2.697754436283 122.00684893 180.00000000 C 20 11 5 2.697754436202 122.00684895 180.00000000 C 24 20 11 2.571762535088 120.97400360 180.00000000 C 23 19 10 2.571762535084 120.97400359 179.99999915 H 23 19 10 2.050597505536 118.31691464 0.00000000 H 24 20 11 2.050597505458 118.31691464 0.00000000 H 25 24 20 2.049212246779 120.55306615 179.99999879 H 26 23 19 2.049212246779 120.55306613 180.00000000 C 18 14 7 2.571762535088 120.97400360 180.00000000 C 17 13 8 2.571762535084 120.97400359 180.00000000 H 17 13 8 2.050597505536 118.31691464 0.00000000 H 18 14 7 2.050597505458 118.31691464 0.00000000 H 31 18 14 2.049212246779 120.55306615 180.00000000 H 32 17 13 2.049212246779 120.55306613 179.99999915 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 10s4p1d contracted to 3s2p1d pattern {631/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {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 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11H basis set group => 2 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 Atom 29H basis set group => 2 Atom 30C basis set group => 1 Atom 31C basis set group => 1 Atom 32H basis set group => 2 Atom 33H basis set group => 2 Atom 34H basis set group => 2 Atom 35H basis set group => 2 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 18.7311370000 0.0334945995 2 2.8253937000 0.2347269467 3 0.6401217000 0.8137573184 S 1 1 0.1612778000 1.0000000000 P 1 1 1.1000000000 1.0000000000 end; # Basis set for element : C NewGTO C S 6 1 3047.5249000000 0.0018347002 2 457.3695100000 0.0140373012 3 103.9486900000 0.0688426061 4 29.2101550000 0.2321844206 5 9.2866630000 0.4679413416 6 3.1639270000 0.3623120322 S 3 1 7.8682724000 -0.1193324086 2 1.8812885000 -0.1608542116 3 0.5442493000 1.1434564826 P 3 1 7.8682724000 0.0689990956 2 1.8812885000 0.3164239798 3 0.5442493000 0.7443082524 S 1 1 0.1687144000 1.0000000000 P 1 1 0.1687144000 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} 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 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11H basis set group => 2 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 Atom 29H basis set group => 2 Atom 30C basis set group => 1 Atom 31C basis set group => 1 Atom 32H basis set group => 2 Atom 33H basis set group => 2 Atom 34H basis set group => 2 Atom 35H basis set group => 2 ------------------------------------- AUXILIARY/J BASIS SET IN INPUT FORMAT ------------------------------------- # Auxiliary/J basis set for element : H NewAuxJGTO H S 3 1 15.6752927000 0.1007184237 2 3.6063578000 0.3404257499 3 1.2080016000 0.6491996172 S 1 1 0.4726794000 1.0000000000 S 1 1 0.2018100000 1.0000000000 P 2 1 2.0281365000 0.5596620919 2 0.5358730000 0.5596620919 D 1 1 2.2165124000 1.0000000000 end; # Auxiliary/J basis set for element : C NewAuxJGTO C S 7 1 1861.0916331000 0.0134602335 2 642.9939764000 0.0299160374 3 235.1105725000 0.1008649584 4 90.7028894000 0.2370970548 5 36.7794552000 0.3924037254 6 15.6046273000 0.3195862154 7 6.8907294000 0.0530104441 S 1 1 3.1478850000 -1.0000000000 S 1 1 1.4777287000 1.0000000000 S 1 1 0.7076466000 1.0000000000 S 1 1 0.3430122000 1.0000000000 S 1 1 0.1669453000 1.0000000000 P 2 1 13.5472892000 -0.6769313712 2 5.4669419000 -0.3779500978 P 1 1 2.1751721000 1.0000000000 P 1 1 0.8582194000 1.0000000000 P 1 1 0.3376720000 1.0000000000 D 2 1 5.9287253000 -0.3533329857 2 1.9809209000 -0.7456525731 D 1 1 0.8055417000 -1.0000000000 D 1 1 0.3531244000 -1.0000000000 F 2 1 1.6755626000 0.6311076882 2 0.5997536000 0.4968166032 G 1 1 1.0024600000 -1.0000000000 end; ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file E:/orca_work/CYSC2023/pentacene/pentacene_spe.SHARKINP.tmp ... SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix *NOT* found on disk - recalculating with NShells=174 -> Leaving CheckPreScreeningMatrix ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 36 Number of basis functions ... 378 Number of shells ... 174 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1232 # of shells in Aux-J ... 400 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-10 Primitive cut-off ... 1.000000e-11 Primitive pair pre-selection threshold ... 1.000000e-11 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 174 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 15225 Shell pairs after pre-screening ... 9676 Total number of primitive shell pairs ... 80704 Primitive shell pairs kept ... 30087 la=0 lb=0: 2767 shell pairs la=1 lb=0: 3568 shell pairs la=1 lb=1: 1172 shell pairs la=2 lb=0: 1212 shell pairs la=2 lb=1: 816 shell pairs la=2 lb=2: 141 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1499.441828742157 Eh SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire GTOINT-calculation: 19.1 MB ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF NL short-range parameter .... 4.800000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 1232 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... E:/orca_work/CYSC2023/pentacene/pentacene_spe Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 146 Basis Dimension Dim .... 378 Nuclear Repulsion ENuc .... 1499.4418287422 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 20 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 16 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold I (grad. norm) .... 5.000e-05 Converg. threshold II (energy diff.) .... 1.000e-06 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 0.010 NR start threshold (gradient norm) .... 0.001 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Orbital update algorithm .... Taylor White noise on init. David. guess .... on Maximum white noise .... 0.010 Quad. conv. algorithm .... NR SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.583e-04 Time for diagonalization ... 0.049 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.061 sec Total time needed ... 0.112 sec SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=174 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 36 Number of basis functions ... 378 Number of shells ... 174 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1232 # of shells in Aux-J ... 400 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-10 Primitive cut-off ... 1.000000e-11 Primitive pair pre-selection threshold ... 1.000000e-11 Time for model grid setup = 0.219 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... -> Generating integrals - -> L=0 0 : 0.027 sec done= 765412 skipped= 50360 prim-skipped= 0 -> L=1 0 : 0.038 sec done= 1008532 skipped= 48732 prim-skipped= 0 -> L=1 1 : 0.017 sec done= 341128 skipped= 10804 prim-skipped= 0 -> L=2 0 : 0.014 sec done= 344396 skipped= 15108 prim-skipped= 0 -> L=2 1 : 0.013 sec done= 226844 skipped= 7040 prim-skipped= 0 -> L=2 2 : 0.004 sec done= 42808 skipped= 400 prim-skipped= 0 done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 145.975958242 EX = -117.362875051 EC = -4.927595692 EX+EC = -122.290470742 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.6 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... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 175626 Total number of batches ... 2758 Average number of points per batch ... 63 Average number of grid points per atom ... 4879 Time for grid setup = 1.025 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 22356 Total number of batches ... 366 Average number of points per batch ... 61 Average number of grid points per atom ... 621 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 48960 Total number of batches ... 780 Average number of points per batch ... 62 Average number of grid points per atom ... 1360 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 107410 Total number of batches ... 1694 Average number of points per batch ... 63 Average number of grid points per atom ... 2984 UseSFitting ... on Time for X-Grid setup = 1.230 sec -------------- SCF ITERATIONS -------------- *** Starting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.019 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.030 sec done= 924168 ( 83.8%) skipped= 178280 -> L=1 0: 0.050 sec done= 1201128 ( 85.5%) skipped= 203032 -> L=1 1: 0.025 sec done= 409898 ( 88.6%) skipped= 52502 -> L=2 0: 0.022 sec done= 391528 ( 82.1%) skipped= 85272 -> L=2 1: 0.019 sec done= 274352 ( 89.8%) skipped= 31248 -> L=2 2: 0.005 sec done= 50000 ( 88.7%) skipped= 6400 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 6578794 nskipped1= 375070 nskipped2= 528596 J|ps> ... done ( 0.2 sec) ndone= 6527720 nskipped1= 301736 nskipped2= 487608 J|pp> ... done ( 0.2 sec) ndone= 1630130 nskipped1= 31526 nskipped2= 90104 J|ds> ... done ( 0.2 sec) ndone= 1496982 nskipped1= 35724 nskipped2= 118252 J|dp> ... done ( 0.1 sec) ndone= 697018 nskipped1= 17838 nskipped2= 30168 J|dd> ... done ( 0.0 sec) ndone= 84612 nskipped1= 2432 nskipped2= 2688 Coulomb matrix built in 1.0 sec Total time for Split-RI-J ... 1.176 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.954 sec (inner= 0.7) --------------------------------------------------------- ---------------------------- ! ITERATION 0 ! ---------------------------- Total Energy : -845.870995284693 Eh Energy Change : -845.870995284693 Eh MAX-DP : 0.040355786252 RMS-DP : 0.001510528139 Actual Damping : 0.7000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 146.00008534 (UP= 73.00004267 DN= 73.00004267) Exchange : -95.89327673 Correlation : -5.86189985 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.023 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.029 sec done= 861748 ( 78.2%) skipped= 240700 -> L=1 0: 0.047 sec done= 1140071 ( 81.2%) skipped= 264089 -> L=1 1: 0.024 sec done= 395452 ( 85.5%) skipped= 66948 -> L=2 0: 0.020 sec done= 373948 ( 78.4%) skipped= 102852 -> L=2 1: 0.017 sec done= 241520 ( 79.0%) skipped= 64080 -> L=2 2: 0.003 sec done= 41372 ( 73.4%) skipped= 15028 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 6362682 nskipped1= 539232 nskipped2= 311858 J|ps> ... done ( 0.0 sec) ndone= 6330356 nskipped1= 479828 nskipped2= 256244 J|pp> ... done ( 0.0 sec) ndone= 1586880 nskipped1= 62818 nskipped2= 62688 J|ds> ... done ( 0.0 sec) ndone= 1435002 nskipped1= 75818 nskipped2= 93284 J|dp> ... done ( 0.0 sec) ndone= 675238 nskipped1= 31498 nskipped2= 19348 J|dd> ... done ( 0.0 sec) ndone= 78480 nskipped1= 6404 nskipped2= 368 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.338 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.115 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 1 ! ---------------------------- Total Energy : -846.037743184291 Eh Energy Change : -0.166747899598 Eh MAX-DP : 0.030789743379 RMS-DP : 0.001106260688 Actual Damping : 0.7000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 146.00010414 (UP= 73.00005207 DN= 73.00005207) Exchange : -95.40870544 Correlation : -5.84064333 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.030 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.044 sec done= 854049 ( 77.5%) skipped= 248399 -> L=1 0: 0.070 sec done= 1127377 ( 80.3%) skipped= 276783 -> L=1 1: 0.034 sec done= 393164 ( 85.0%) skipped= 69236 -> L=2 0: 0.029 sec done= 366464 ( 76.9%) skipped= 110336 -> L=2 1: 0.025 sec done= 240724 ( 78.8%) skipped= 64876 -> L=2 2: 0.005 sec done= 40756 ( 72.3%) skipped= 15644 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 6347824 nskipped1= 558396 nskipped2= 314408 J|ps> ... done ( 0.1 sec) ndone= 6308716 nskipped1= 503076 nskipped2= 248540 J|pp> ... done ( 0.0 sec) ndone= 1581908 nskipped1= 67570 nskipped2= 62004 J|ds> ... done ( 0.0 sec) ndone= 1423832 nskipped1= 84126 nskipped2= 86616 J|dp> ... done ( 0.0 sec) ndone= 672054 nskipped1= 34062 nskipped2= 18980 J|dd> ... done ( 0.0 sec) ndone= 79236 nskipped1= 6444 nskipped2= 528 Coulomb matrix built in 0.2 sec Total time for Split-RI-J ... 0.462 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.164 sec (inner= 0.2) --------------------------------------------------------- ***Turning on DIIS*** ---------------------------- ! ITERATION 2 ! ---------------------------- Total Energy : -846.118661358968 Eh Energy Change : -0.080918174677 Eh MAX-DP : 0.065001346410 RMS-DP : 0.002187144395 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 146.00011917 (UP= 73.00005958 DN= 73.00005958) Exchange : -95.05447088 Correlation : -5.82463724 DIIS-Error : 0.032771621303 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.020 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.028 sec done= 867996 ( 78.7%) skipped= 234452 -> L=1 0: 0.048 sec done= 1149767 ( 81.9%) skipped= 254393 -> L=1 1: 0.025 sec done= 397652 ( 86.0%) skipped= 64748 -> L=2 0: 0.020 sec done= 373404 ( 78.3%) skipped= 103396 -> L=2 1: 0.017 sec done= 242176 ( 79.2%) skipped= 63424 -> L=2 2: 0.003 sec done= 41376 ( 73.4%) skipped= 15024 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 6344064 nskipped1= 535070 nskipped2= 304026 J|ps> ... done ( 0.0 sec) ndone= 6328850 nskipped1= 472026 nskipped2= 248144 J|pp> ... done ( 0.0 sec) ndone= 1584224 nskipped1= 62226 nskipped2= 58138 J|ds> ... done ( 0.0 sec) ndone= 1432622 nskipped1= 74318 nskipped2= 85136 J|dp> ... done ( 0.0 sec) ndone= 672530 nskipped1= 31226 nskipped2= 19084 J|dd> ... done ( 0.0 sec) ndone= 79352 nskipped1= 5940 nskipped2= 472 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.341 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.127 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 3 ! ---------------------------- Total Energy : -846.236689785483 Eh Energy Change : -0.118028426515 Eh MAX-DP : 0.023444985348 RMS-DP : 0.000663147653 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 146.00014806 (UP= 73.00007403 DN= 73.00007403) Exchange : -94.43558831 Correlation : -5.79618686 DIIS-Error : 0.037784039361 DIIS coefficients: 0.50295 0.49705 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.022 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.041 sec done= 839104 ( 76.1%) skipped= 263344 -> L=1 0: 0.069 sec done= 1109569 ( 79.0%) skipped= 294591 -> L=1 1: 0.036 sec done= 389468 ( 84.2%) skipped= 72932 -> L=2 0: 0.030 sec done= 362828 ( 76.1%) skipped= 113972 -> L=2 1: 0.024 sec done= 240004 ( 78.5%) skipped= 65596 -> L=2 2: 0.005 sec done= 40712 ( 72.2%) skipped= 15688 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 6339632 nskipped1= 580754 nskipped2= 323364 J|ps> ... done ( 0.1 sec) ndone= 6296544 nskipped1= 525188 nskipped2= 256396 J|pp> ... done ( 0.0 sec) ndone= 1577866 nskipped1= 73374 nskipped2= 64216 J|ds> ... done ( 0.0 sec) ndone= 1421116 nskipped1= 91558 nskipped2= 92928 J|dp> ... done ( 0.0 sec) ndone= 671098 nskipped1= 36490 nskipped2= 19744 J|dd> ... done ( 0.0 sec) ndone= 78936 nskipped1= 6756 nskipped2= 528 Coulomb matrix built in 0.2 sec Total time for Split-RI-J ... 0.500 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.212 sec (inner= 0.2) --------------------------------------------------------- ---------------------------- ! ITERATION 4 ! ---------------------------- Total Energy : -846.262182545096 Eh Energy Change : -0.025492759613 Eh MAX-DP : 0.009714494864 RMS-DP : 0.000193357802 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 146.00013995 (UP= 73.00006998 DN= 73.00006998) Exchange : -94.64672366 Correlation : -5.80689977 DIIS-Error : 0.008270160774 DIIS coefficients: 0.15495 -0.01678 0.86183 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.017 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.027 sec done= 804581 ( 73.0%) skipped= 297867 -> L=1 0: 0.048 sec done= 1054876 ( 75.1%) skipped= 349284 -> L=1 1: 0.024 sec done= 376344 ( 81.4%) skipped= 86056 -> L=2 0: 0.018 sec done= 343396 ( 72.0%) skipped= 133404 -> L=2 1: 0.017 sec done= 236220 ( 77.3%) skipped= 69380 -> L=2 2: 0.004 sec done= 40400 ( 71.6%) skipped= 16000 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 6059262 nskipped1= 739722 nskipped2= 252292 J|ps> ... done ( 0.0 sec) ndone= 6114252 nskipped1= 639694 nskipped2= 195930 J|pp> ... done ( 0.0 sec) ndone= 1534064 nskipped1= 103612 nskipped2= 47574 J|ds> ... done ( 0.0 sec) ndone= 1351254 nskipped1= 142266 nskipped2= 55626 J|dp> ... done ( 0.0 sec) ndone= 642768 nskipped1= 52160 nskipped2= 16464 J|dd> ... done ( 0.0 sec) ndone= 75968 nskipped1= 8028 nskipped2= 236 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.331 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.135 sec (inner= 0.1) --------------------------------------------------------- *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ---------------------------- ! ITERATION 5 ! ---------------------------- Total Energy : -846.263387191312 Eh Energy Change : -0.001204646217 Eh MAX-DP : 0.003200881336 RMS-DP : 0.000065491105 Orbital gradient : 0.000832694624 Orbital Rotation : 0.000832694624 Actual Damping : 0.0000 Int. Num. El. : 146.00013747 (UP= 73.00006873 DN= 73.00006873) Exchange : -94.69491734 Correlation : -5.80911812 *** Restarting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.023 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.043 sec done= 923287 ( 83.7%) skipped= 179161 -> L=1 0: 0.072 sec done= 1197384 ( 85.3%) skipped= 206776 -> L=1 1: 0.035 sec done= 410254 ( 88.7%) skipped= 52146 -> L=2 0: 0.030 sec done= 388248 ( 81.4%) skipped= 88552 -> L=2 1: 0.027 sec done= 274060 ( 89.7%) skipped= 31540 -> L=2 2: 0.006 sec done= 50000 ( 88.7%) skipped= 6400 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 6565272 nskipped1= 385784 nskipped2= 527236 J|ps> ... done ( 0.1 sec) ndone= 6512364 nskipped1= 316236 nskipped2= 483338 J|pp> ... done ( 0.0 sec) ndone= 1626776 nskipped1= 34512 nskipped2= 89620 J|ds> ... done ( 0.0 sec) ndone= 1492034 nskipped1= 39580 nskipped2= 117516 J|dp> ... done ( 0.0 sec) ndone= 695356 nskipped1= 19008 nskipped2= 30168 J|dd> ... done ( 0.0 sec) ndone= 84492 nskipped1= 2556 nskipped2= 2688 Coulomb matrix built in 0.2 sec Total time for Split-RI-J ... 0.492 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.173 sec (inner= 0.2) --------------------------------------------------------- ---------------------------- ! ITERATION 6 ! ---------------------------- Total Energy : -846.263633499020 Eh Energy Change : -0.000246307707 Eh MAX-DP : 0.002000618210 RMS-DP : 0.000041201614 Orbital gradient : 0.000407788229 Orbital Rotation : 0.001902294119 Actual Damping : 0.0000 Int. Num. El. : 146.00013673 (UP= 73.00006836 DN= 73.00006836) Exchange : -94.70697085 Correlation : -5.80968052 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.024 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.037 sec done= 754420 ( 68.4%) skipped= 348028 -> L=1 0: 0.062 sec done= 1007270 ( 71.7%) skipped= 396890 -> L=1 1: 0.033 sec done= 355498 ( 76.9%) skipped= 106902 -> L=2 0: 0.022 sec done= 301218 ( 63.2%) skipped= 175582 -> L=2 1: 0.025 sec done= 224492 ( 73.5%) skipped= 81108 -> L=2 2: 0.004 sec done= 40400 ( 71.6%) skipped= 16000 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 5757922 nskipped1= 999742 nskipped2= 203436 J|ps> ... done ( 0.1 sec) ndone= 5895084 nskipped1= 817518 nskipped2= 175806 J|pp> ... done ( 0.0 sec) ndone= 1489354 nskipped1= 140250 nskipped2= 42474 J|ds> ... done ( 0.0 sec) ndone= 1306470 nskipped1= 190058 nskipped2= 50776 J|dp> ... done ( 0.0 sec) ndone= 619332 nskipped1= 70308 nskipped2= 15904 J|dd> ... done ( 0.0 sec) ndone= 69032 nskipped1= 12624 nskipped2= 76 Coulomb matrix built in 0.2 sec Total time for Split-RI-J ... 0.461 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.169 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 7 ! ---------------------------- Total Energy : -846.263629129095 Eh Energy Change : 0.000004369924 Eh MAX-DP : 0.000623297530 RMS-DP : 0.000016950829 Orbital gradient : 0.000685602859 Orbital Rotation : 0.001393630890 Actual Damping : 0.0000 Int. Num. El. : 146.00013649 (UP= 73.00006825 DN= 73.00006825) Exchange : -94.71138167 Correlation : -5.80989714 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.027 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.037 sec done= 698384 ( 63.3%) skipped= 404064 -> L=1 0: 0.068 sec done= 975331 ( 69.5%) skipped= 428829 -> L=1 1: 0.034 sec done= 345862 ( 74.8%) skipped= 116538 -> L=2 0: 0.022 sec done= 287386 ( 60.3%) skipped= 189414 -> L=2 1: 0.023 sec done= 225076 ( 73.7%) skipped= 80524 -> L=2 2: 0.004 sec done= 40400 ( 71.6%) skipped= 16000 -> Aux basis density formed in 0.2 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 5530184 nskipped1= 1124234 nskipped2= 158564 J|ps> ... done ( 0.1 sec) ndone= 5714140 nskipped1= 912830 nskipped2= 139786 J|pp> ... done ( 0.0 sec) ndone= 1461082 nskipped1= 154764 nskipped2= 36676 J|ds> ... done ( 0.0 sec) ndone= 1243800 nskipped1= 224756 nskipped2= 37204 J|dp> ... done ( 0.0 sec) ndone= 606308 nskipped1= 79164 nskipped2= 11792 J|dd> ... done ( 0.0 sec) ndone= 66860 nskipped1= 14112 nskipped2= 8 Coulomb matrix built in 0.2 sec Total time for Split-RI-J ... 0.508 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.196 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 8 ! ---------------------------- Total Energy : -846.263641459893 Eh Energy Change : -0.000012330798 Eh MAX-DP : 0.000484059807 RMS-DP : 0.000011155871 Orbital gradient : 0.000141341440 Orbital Rotation : 0.000494490644 Actual Damping : 0.0000 Int. Num. El. : 146.00013641 (UP= 73.00006821 DN= 73.00006821) Exchange : -94.71065202 Correlation : -5.80986333 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.192 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.279 sec done= 672170 ( 61.0%) skipped= 430278 -> L=1 0: 0.639 sec done= 969537 ( 69.0%) skipped= 434623 -> L=1 1: 0.287 sec done= 331068 ( 71.6%) skipped= 131332 -> L=2 0: 0.022 sec done= 283444 ( 59.4%) skipped= 193356 -> L=2 1: 0.023 sec done= 209784 ( 68.6%) skipped= 95816 -> L=2 2: 0.005 sec done= 40124 ( 71.1%) skipped= 16276 -> Aux basis density formed in 1.5 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 5501056 nskipped1= 1214578 nskipped2= 148110 J|ps> ... done ( 0.1 sec) ndone= 5691368 nskipped1= 980530 nskipped2= 139348 J|pp> ... done ( 0.0 sec) ndone= 1457960 nskipped1= 165580 nskipped2= 38782 J|ds> ... done ( 0.0 sec) ndone= 1229168 nskipped1= 248420 nskipped2= 38740 J|dp> ... done ( 0.0 sec) ndone= 601324 nskipped1= 85472 nskipped2= 11184 J|dd> ... done ( 0.0 sec) ndone= 65844 nskipped1= 14932 nskipped2= 4 Coulomb matrix built in 0.3 sec Total time for Split-RI-J ... 2.148 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.258 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 9 ! ---------------------------- Total Energy : -846.263641282187 Eh Energy Change : 0.000000177706 Eh MAX-DP : 0.000189618595 RMS-DP : 0.000005171125 Orbital gradient : 0.000118926127 Orbital Rotation : 0.000245828899 Actual Damping : 0.0000 Int. Num. El. : 146.00013652 (UP= 73.00006826 DN= 73.00006826) Exchange : -94.70839598 Correlation : -5.80974817 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.019 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.023 sec done= 649266 ( 58.9%) skipped= 453182 -> L=1 0: 0.042 sec done= 928641 ( 66.1%) skipped= 475519 -> L=1 1: 0.021 sec done= 324228 ( 70.1%) skipped= 138172 -> L=2 0: 0.015 sec done= 274489 ( 57.6%) skipped= 202311 -> L=2 1: 0.015 sec done= 201452 ( 65.9%) skipped= 104148 -> L=2 2: 0.003 sec done= 38748 ( 68.7%) skipped= 17652 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 5322428 nskipped1= 1343982 nskipped2= 124190 J|ps> ... done ( 0.0 sec) ndone= 5557072 nskipped1= 1079662 nskipped2= 123694 J|pp> ... done ( 0.0 sec) ndone= 1434858 nskipped1= 182376 nskipped2= 35766 J|ds> ... done ( 0.0 sec) ndone= 1166404 nskipped1= 290596 nskipped2= 32716 J|dp> ... done ( 0.0 sec) ndone= 590356 nskipped1= 93384 nskipped2= 9304 J|dd> ... done ( 0.0 sec) ndone= 65376 nskipped1= 15292 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.314 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.132 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 10 ! ---------------------------- Total Energy : -846.263642382171 Eh Energy Change : -0.000001099984 Eh MAX-DP : 0.000068606247 RMS-DP : 0.000001995518 Orbital gradient : 0.000022476984 Orbital Rotation : 0.000059467729 Actual Damping : 0.0000 Int. Num. El. : 146.00013648 (UP= 73.00006824 DN= 73.00006824) Exchange : -94.70942149 Correlation : -5.80980107 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.035 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.031 sec done= 617070 ( 56.0%) skipped= 485378 -> L=1 0: 0.061 sec done= 861927 ( 61.4%) skipped= 542233 -> L=1 1: 0.036 sec done= 315054 ( 68.1%) skipped= 147346 -> L=2 0: 0.022 sec done= 266063 ( 55.8%) skipped= 210737 -> L=2 1: 0.020 sec done= 194309 ( 63.6%) skipped= 111291 -> L=2 2: 0.004 sec done= 37952 ( 67.3%) skipped= 18448 -> Aux basis density formed in 0.3 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 4917620 nskipped1= 1587370 nskipped2= 71662 J|ps> ... done ( 0.1 sec) ndone= 5250306 nskipped1= 1265886 nskipped2= 77590 J|pp> ... done ( 0.0 sec) ndone= 1384436 nskipped1= 214456 nskipped2= 25444 J|ds> ... done ( 0.0 sec) ndone= 1046160 nskipped1= 368088 nskipped2= 10472 J|dp> ... done ( 0.0 sec) ndone= 573460 nskipped1= 106608 nskipped2= 2928 J|dd> ... done ( 0.0 sec) ndone= 64676 nskipped1= 15964 nskipped2= 0 Coulomb matrix built in 0.2 sec Total time for Split-RI-J ... 0.698 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.242 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 11 ! ---------------------------- Total Energy : -846.263642362943 Eh Energy Change : 0.000000019228 Eh MAX-DP : 0.000038514279 RMS-DP : 0.000001141373 Orbital gradient : 0.000025197203 Orbital Rotation : 0.000030167207 Actual Damping : 0.0000 Int. Num. El. : 146.00013647 (UP= 73.00006823 DN= 73.00006823) Exchange : -94.70977617 Correlation : -5.80981961 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.024 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.035 sec done= 605987 ( 55.0%) skipped= 496461 -> L=1 0: 0.063 sec done= 830882 ( 59.2%) skipped= 573278 -> L=1 1: 0.034 sec done= 309858 ( 67.0%) skipped= 152542 -> L=2 0: 0.025 sec done= 255782 ( 53.6%) skipped= 221018 -> L=2 1: 0.026 sec done= 193032 ( 63.2%) skipped= 112568 -> L=2 2: 0.005 sec done= 36072 ( 64.0%) skipped= 20328 -> Aux basis density formed in 0.3 sec -> Solving linear equations - ok ( 0.0 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.0 sec) ndone= 4745506 nskipped1= 1709400 nskipped2= 59552 J|ps> ... done ( 0.1 sec) ndone= 5088954 nskipped1= 1374414 nskipped2= 66614 J|pp> ... done ( 0.0 sec) ndone= 1358976 nskipped1= 231222 nskipped2= 23188 J|ds> ... done ( 0.0 sec) ndone= 1016692 nskipped1= 390720 nskipped2= 7228 J|dp> ... done ( 0.0 sec) ndone= 567450 nskipped1= 111422 nskipped2= 2200 J|dd> ... done ( 0.0 sec) ndone= 64580 nskipped1= 16060 nskipped2= 0 Coulomb matrix built in 0.2 sec Total time for Split-RI-J ... 0.543 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 0.205 sec (inner= 0.2) --------------------------------------------------------- **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Old exchange energy = -23.861817201 Eh New exchange energy = -23.861909784 Eh Exchange energy change after final integration = -0.000092583 Eh Total energy after final integration = -846.263734953 Eh Final COS-X integration done in = 11.426 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -846.26373495 Eh -23028.00695 eV Components: Nuclear Repulsion : 1499.44182874 Eh 40801.88649 eV Electronic Energy : -2345.70556369 Eh -63829.89344 eV One Electron Energy: -4120.73797321 Eh -112130.98088 eV Two Electron Energy: 1775.03240952 Eh 48301.08744 eV Max COSX asymmetry : 0.00000129 Eh 0.00004 eV Virial components: Potential Energy : -1687.90176504 Eh -45930.14207 eV Kinetic Energy : 841.63803009 Eh 22902.13512 eV Virial Ratio : 2.00549607 DFT components: N(Alpha) : 73.000068237467 electrons N(Beta) : 73.000068237467 electrons N(Total) : 146.000136474935 electrons E(X) : -94.709559544355 Eh E(C) : -5.809807986315 Eh E(XC) : -100.519367530670 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.4330e-09 Tolerance : 1.0000e-06 Last MAX-Density change ... 3.0254e-15 Tolerance : 1.0000e-05 Last RMS-Density change ... 3.8908e-17 Tolerance : 1.0000e-06 Last Orbital Gradient ... 1.6160e-06 Tolerance : 5.0000e-05 Last Orbital Rotation ... 5.7371e-06 Tolerance : 5.0000e-05 **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/pentacene/pentacene_spe.gbw) **** **** DENSITY E:/orca_work/CYSC2023/pentacene/pentacene_spe.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (E:/orca_work/CYSC2023/pentacene/pentacene_spe.en.tmp) **** **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/pentacene/pentacene_spe.gbw) **** **** DENSITY E:/orca_work/CYSC2023/pentacene/pentacene_spe.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.188123 -277.2329 1 2.0000 -10.188121 -277.2329 2 2.0000 -10.187851 -277.2255 3 2.0000 -10.187829 -277.2249 4 2.0000 -10.187404 -277.2133 5 2.0000 -10.187403 -277.2133 6 2.0000 -10.187111 -277.2054 7 2.0000 -10.187111 -277.2054 8 2.0000 -10.180920 -277.0369 9 2.0000 -10.180919 -277.0369 10 2.0000 -10.180752 -277.0323 11 2.0000 -10.180736 -277.0319 12 2.0000 -10.180680 -277.0304 13 2.0000 -10.180680 -277.0304 14 2.0000 -10.180573 -277.0275 15 2.0000 -10.180572 -277.0274 16 2.0000 -10.180557 -277.0270 17 2.0000 -10.180556 -277.0270 18 2.0000 -10.180155 -277.0161 19 2.0000 -10.180155 -277.0161 20 2.0000 -10.180065 -277.0137 21 2.0000 -10.180065 -277.0137 22 2.0000 -0.884290 -24.0628 23 2.0000 -0.869779 -23.6679 24 2.0000 -0.846430 -23.0325 25 2.0000 -0.814722 -22.1697 26 2.0000 -0.787262 -21.4225 27 2.0000 -0.775150 -21.0929 28 2.0000 -0.772209 -21.0129 29 2.0000 -0.748781 -20.3754 30 2.0000 -0.733329 -19.9549 31 2.0000 -0.717503 -19.5243 32 2.0000 -0.679343 -18.4859 33 2.0000 -0.663741 -18.0613 34 2.0000 -0.614694 -16.7267 35 2.0000 -0.613568 -16.6960 36 2.0000 -0.601550 -16.3690 37 2.0000 -0.590124 -16.0581 38 2.0000 -0.583198 -15.8696 39 2.0000 -0.565038 -15.3755 40 2.0000 -0.515228 -14.0201 41 2.0000 -0.514488 -13.9999 42 2.0000 -0.510331 -13.8868 43 2.0000 -0.485172 -13.2022 44 2.0000 -0.473173 -12.8757 45 2.0000 -0.459059 -12.4916 46 2.0000 -0.450160 -12.2495 47 2.0000 -0.444739 -12.1020 48 2.0000 -0.443700 -12.0737 49 2.0000 -0.426743 -11.6123 50 2.0000 -0.419316 -11.4102 51 2.0000 -0.413703 -11.2574 52 2.0000 -0.405905 -11.0452 53 2.0000 -0.404849 -11.0165 54 2.0000 -0.403592 -10.9823 55 2.0000 -0.393093 -10.6966 56 2.0000 -0.390509 -10.6263 57 2.0000 -0.385597 -10.4926 58 2.0000 -0.370762 -10.0890 59 2.0000 -0.356806 -9.7092 60 2.0000 -0.349709 -9.5161 61 2.0000 -0.344346 -9.3701 62 2.0000 -0.327330 -8.9071 63 2.0000 -0.325690 -8.8625 64 2.0000 -0.320056 -8.7092 65 2.0000 -0.318298 -8.6613 66 2.0000 -0.303647 -8.2627 67 2.0000 -0.284016 -7.7285 68 2.0000 -0.272537 -7.4161 69 2.0000 -0.253329 -6.8934 70 2.0000 -0.233037 -6.3413 71 2.0000 -0.212567 -5.7842 72 2.0000 -0.164614 -4.4794 73 0.0000 -0.084565 -2.3011 74 0.0000 -0.030767 -0.8372 75 0.0000 -0.009712 -0.2643 76 0.0000 0.013902 0.3783 77 0.0000 0.037530 1.0213 78 0.0000 0.041797 1.1373 79 0.0000 0.053132 1.4458 80 0.0000 0.100806 2.7431 81 0.0000 0.103847 2.8258 82 0.0000 0.104281 2.8376 83 0.0000 0.106008 2.8846 84 0.0000 0.123992 3.3740 85 0.0000 0.128001 3.4831 86 0.0000 0.138094 3.7577 87 0.0000 0.150635 4.0990 88 0.0000 0.158970 4.3258 89 0.0000 0.160842 4.3767 90 0.0000 0.173865 4.7311 91 0.0000 0.176554 4.8043 92 0.0000 0.181456 4.9377 93 0.0000 0.187544 5.1033 94 0.0000 0.191003 5.1975 95 0.0000 0.206120 5.6088 96 0.0000 0.221943 6.0394 97 0.0000 0.229180 6.2363 98 0.0000 0.230113 6.2617 99 0.0000 0.253864 6.9080 100 0.0000 0.260619 7.0918 101 0.0000 0.281401 7.6573 102 0.0000 0.284857 7.7514 103 0.0000 0.301014 8.1910 104 0.0000 0.303159 8.2494 105 0.0000 0.315175 8.5764 106 0.0000 0.315973 8.5981 107 0.0000 0.331259 9.0140 108 0.0000 0.337504 9.1840 109 0.0000 0.345598 9.4042 110 0.0000 0.360942 9.8217 111 0.0000 0.366395 9.9701 112 0.0000 0.400492 10.8979 113 0.0000 0.438387 11.9291 114 0.0000 0.456452 12.4207 115 0.0000 0.464592 12.6422 116 0.0000 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0.000000 -0.000002 -0.000002 0.000001 0.000001 0.000001 20H 1py -0.040956 -0.382264 -0.420506 0.291595 0.111145 0.143801 21H 1s -0.033958 0.282228 0.330883 -0.240026 -0.093698 -0.120985 21H 2s 0.009045 0.089290 0.143812 -0.187058 -0.093666 -0.090906 21H 1pz 0.063933 0.033839 0.006780 0.062020 -0.025690 -0.033057 21H 1px 0.000000 -0.000002 -0.000002 0.000002 0.000000 0.000001 21H 1py 0.040954 -0.382265 -0.420506 0.291596 0.111145 0.143801 22C 1s -0.026171 -0.014414 -0.014988 0.005982 -0.016041 -0.014481 22C 2s 0.129992 -0.015416 0.013233 -0.022359 -0.034727 -0.035782 22C 1pz -0.018689 -0.115811 -0.143015 0.096225 -0.023344 -0.011684 22C 1px -0.000002 -0.000000 -0.000001 0.000000 -0.000001 -0.000001 22C 1py -0.291868 0.004246 -0.025989 -0.004112 -0.206900 -0.203803 22C 3s 0.275317 0.520749 0.518924 -0.215429 0.552089 0.474736 22C 2pz 0.035350 0.008051 0.056679 -0.100179 0.042258 0.045137 22C 2px -0.000001 0.000002 0.000001 -0.000001 0.000000 0.000000 22C 2py -0.277188 0.281987 0.225728 -0.154661 0.019949 -0.007111 22C 1dz2 -0.329003 0.027624 -0.057655 0.025303 -0.398361 -0.392469 22C 1dxz -0.000001 -0.000000 -0.000001 0.000001 -0.000001 -0.000001 22C 1dyz -0.002829 -0.114706 -0.153003 0.135010 0.044382 0.053521 22C 1dx2y2 -0.406515 -0.060287 -0.115074 0.044958 -0.341238 -0.329796 22C 1dxy 0.000004 0.000000 0.000001 -0.000000 0.000004 0.000004 23C 1s -0.026171 0.014414 0.014988 -0.005982 0.016041 0.014481 23C 2s 0.129992 0.015415 -0.013233 0.022359 0.034727 0.035782 23C 1pz -0.018689 0.115811 0.143015 -0.096225 0.023345 0.011684 23C 1px 0.000001 0.000000 0.000000 -0.000000 -0.000001 -0.000001 23C 1py 0.291868 0.004246 -0.025989 -0.004113 -0.206900 -0.203803 23C 3s 0.275327 -0.520749 -0.518925 0.215430 -0.552089 -0.474737 23C 2pz 0.035352 -0.008051 -0.056679 0.100179 -0.042257 -0.045137 23C 2px 0.000002 0.000001 0.000001 -0.000000 -0.000000 -0.000000 23C 2py 0.277181 0.281986 0.225728 -0.154661 0.019948 -0.007111 23C 1dz2 -0.329003 -0.027623 0.057656 -0.025304 0.398361 0.392468 23C 1dxz -0.000001 -0.000001 -0.000001 0.000001 0.000001 0.000002 23C 1dyz 0.002825 -0.114707 -0.153002 0.135010 0.044386 0.053525 23C 1dx2y2 -0.406515 0.060288 0.115075 -0.044959 0.341238 0.329796 23C 1dxy 0.000004 -0.000001 -0.000002 0.000001 -0.000003 -0.000003 24C 1s 0.014846 -0.015568 -0.014761 0.004348 -0.019578 -0.018008 24C 2s -0.066962 -0.008025 -0.033166 0.027012 -0.031162 -0.026760 24C 1pz -0.180352 0.113968 0.140957 -0.066857 0.203850 0.192274 24C 1px -0.000001 0.000001 0.000001 -0.000000 0.000001 0.000001 24C 1py -0.004638 0.025244 0.019398 0.017639 0.120969 0.117462 24C 3s -0.180619 0.601733 0.578787 -0.248233 0.587518 0.518115 24C 2pz -0.120408 -0.191185 -0.186530 0.117928 -0.000990 0.023349 24C 2px -0.000001 -0.000001 -0.000001 0.000000 0.000000 0.000000 24C 2py -0.117131 -0.068938 -0.012553 -0.045632 0.020029 0.029605 24C 1dz2 -0.209908 0.056923 0.080373 0.005278 0.345236 0.334739 24C 1dxz -0.000002 0.000002 0.000002 -0.000001 0.000004 0.000004 24C 1dyz -0.201573 0.186919 0.249788 -0.106422 0.489190 0.467875 24C 1dx2y2 0.000295 -0.068865 -0.048336 0.027127 0.055988 0.059300 24C 1dxy -0.000001 0.000001 0.000001 -0.000001 0.000001 0.000001 25C 1s 0.014846 0.015568 0.014761 -0.004348 0.019578 0.018008 25C 2s -0.066963 0.008025 0.033166 -0.027013 0.031162 0.026760 25C 1pz -0.180352 -0.113968 -0.140957 0.066857 -0.203851 -0.192275 25C 1px -0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25C 1py 0.004638 0.025244 0.019397 0.017639 0.120968 0.117461 25C 3s -0.180610 -0.601734 -0.578787 0.248233 -0.587519 -0.518116 25C 2pz -0.120415 0.191186 0.186530 -0.117928 0.000990 -0.023349 25C 2px 0.000000 0.000000 0.000001 -0.000001 0.000000 0.000000 25C 2py 0.117132 -0.068937 -0.012552 -0.045632 0.020029 0.029605 25C 1dz2 -0.209910 -0.056924 -0.080375 -0.005277 -0.345239 -0.334742 25C 1dxz -0.000000 0.000000 0.000001 -0.000000 0.000001 0.000001 25C 1dyz 0.201572 0.186919 0.249788 -0.106422 0.489188 0.467873 25C 1dx2y2 0.000293 0.068864 0.048335 -0.027127 -0.055990 -0.059301 25C 1dxy 0.000001 -0.000000 0.000000 -0.000000 0.000002 0.000002 26H 1s -0.396923 -0.026748 -0.079385 0.022394 -0.305385 -0.297349 26H 2s -0.292574 0.064032 0.030626 -0.052770 -0.137141 -0.137528 26H 1pz 0.000690 -0.023731 -0.043583 0.048687 0.022114 0.023975 26H 1px -0.000003 -0.000000 -0.000001 0.000000 -0.000002 -0.000002 26H 1py -0.542424 -0.037644 -0.101037 0.030728 -0.358801 -0.347677 27H 1s -0.396923 0.026748 0.079385 -0.022394 0.305386 0.297349 27H 2s -0.292572 -0.064031 -0.030626 0.052770 0.137141 0.137528 27H 1pz 0.000688 0.023731 0.043584 -0.048687 -0.022113 -0.023974 27H 1px 0.000003 -0.000000 -0.000000 -0.000000 -0.000002 -0.000002 27H 1py 0.542424 -0.037645 -0.101037 0.030728 -0.358801 -0.347677 28H 1s 0.221301 -0.134828 -0.163688 0.052722 -0.359750 -0.344949 28H 2s 0.164187 -0.039302 -0.048341 0.010651 -0.154207 -0.152208 28H 1pz -0.232880 0.192834 0.209608 -0.074783 0.359672 0.341309 28H 1px -0.000002 0.000001 0.000001 -0.000000 0.000002 0.000002 28H 1py -0.190274 0.055027 0.063237 -0.003257 0.204036 0.196733 29H 1s 0.221302 0.134828 0.163688 -0.052721 0.359750 0.344949 29H 2s 0.164188 0.039302 0.048341 -0.010651 0.154207 0.152208 29H 1pz -0.232881 -0.192834 -0.209609 0.074783 -0.359673 -0.341309 29H 1px 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 29H 1py 0.190274 0.055026 0.063236 -0.003257 0.204035 0.196732 30C 1s 0.014846 -0.015568 0.014761 0.004348 -0.019578 0.018008 30C 2s -0.066961 -0.008026 0.033166 0.027013 -0.031162 0.026760 30C 1pz 0.180350 -0.113969 0.140957 0.066857 -0.203852 0.192274 30C 1px 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 30C 1py -0.004637 0.025244 -0.019397 0.017639 0.120969 -0.117460 30C 3s -0.180627 0.601755 -0.578789 -0.248238 0.587519 -0.518117 30C 2pz 0.120403 0.191197 -0.186531 -0.117931 0.000990 0.023347 30C 2px -0.000000 0.000000 -0.000001 -0.000001 0.000000 -0.000000 30C 2py -0.117127 -0.068944 0.012550 -0.045632 0.020030 -0.029604 30C 1dz2 -0.209908 0.056925 -0.080375 0.005277 0.345241 -0.334740 30C 1dxz -0.000000 -0.000000 0.000001 0.000000 -0.000001 0.000001 30C 1dyz 0.201569 -0.186919 0.249788 0.106422 -0.489190 0.467870 30C 1dx2y2 0.000294 -0.068865 0.048335 0.027127 0.055990 -0.059301 30C 1dxy 0.000001 0.000000 0.000000 0.000000 -0.000002 0.000002 31C 1s 0.014846 0.015568 -0.014761 -0.004348 0.019578 -0.018008 31C 2s -0.066963 0.008026 -0.033166 -0.027013 0.031162 -0.026760 31C 1pz 0.180351 0.113968 -0.140957 -0.066857 0.203851 -0.192273 31C 1px 0.000001 0.000001 -0.000001 -0.000000 0.000001 -0.000001 31C 1py 0.004638 0.025245 -0.019398 0.017639 0.120969 -0.117461 31C 3s -0.180599 -0.601756 0.578789 0.248238 -0.587519 0.518118 31C 2pz 0.120418 -0.191197 0.186531 0.117931 -0.000989 -0.023346 31C 2px 0.000001 -0.000001 0.000001 0.000000 0.000000 -0.000000 31C 2py 0.117134 -0.068945 0.012552 -0.045631 0.020030 -0.029604 31C 1dz2 -0.209906 -0.056923 0.080373 -0.005278 -0.345238 0.334737 31C 1dxz -0.000002 -0.000002 0.000002 0.000001 -0.000004 0.000004 31C 1dyz -0.201572 -0.186918 0.249789 0.106422 -0.489192 0.467873 31C 1dx2y2 0.000294 0.068866 -0.048336 -0.027127 -0.055988 0.059299 31C 1dxy -0.000001 -0.000001 0.000001 0.000001 -0.000001 0.000001 32H 1s -0.396920 -0.026747 0.079385 0.022394 -0.305387 0.297348 32H 2s -0.292572 0.064035 -0.030627 -0.052772 -0.137142 0.137527 32H 1pz -0.000688 0.023731 -0.043584 -0.048687 -0.022113 0.023974 32H 1px -0.000003 -0.000000 0.000000 -0.000000 -0.000002 0.000002 32H 1py -0.542418 -0.037644 0.101037 0.030728 -0.358803 0.347676 33H 1s -0.396919 0.026748 -0.079385 -0.022394 0.305387 -0.297348 33H 2s -0.292569 -0.064034 0.030627 0.052771 0.137142 -0.137527 33H 1pz -0.000690 -0.023731 0.043583 0.048687 0.022115 -0.023975 33H 1px 0.000003 -0.000000 0.000001 0.000000 -0.000002 0.000002 33H 1py 0.542419 -0.037645 0.101037 0.030728 -0.358802 0.347675 34H 1s 0.221299 -0.134828 0.163688 0.052721 -0.359752 0.344948 34H 2s 0.164184 -0.039300 0.048342 0.010651 -0.154208 0.152207 34H 1pz 0.232878 -0.192835 0.209609 0.074783 -0.359674 0.341308 34H 1px -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 34H 1py -0.190272 0.055026 -0.063236 -0.003257 0.204036 -0.196731 35H 1s 0.221300 0.134827 -0.163688 -0.052721 0.359752 -0.344948 35H 2s 0.164187 0.039299 -0.048341 -0.010651 0.154208 -0.152207 35H 1pz 0.232878 0.192834 -0.209608 -0.074783 0.359674 -0.341307 35H 1px 0.000002 0.000001 -0.000001 -0.000000 0.000002 -0.000002 35H 1py 0.190273 0.055026 -0.063237 -0.003257 0.204037 -0.196732 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.133627 1 C : 0.133626 2 C : -0.218325 3 C : 0.133620 4 C : 0.133630 5 C : -0.218332 6 C : -0.214785 7 C : -0.214786 8 H : 0.080633 9 C : -0.214783 10 C : -0.214786 11 H : 0.080636 12 C : 0.117234 13 C : 0.117221 14 H : 0.081027 15 H : 0.081027 16 C : -0.119559 17 C : -0.119542 18 C : 0.117227 19 C : 0.117227 20 H : 0.081029 21 H : 0.081027 22 C : -0.119558 23 C : -0.119555 24 C : -0.094404 25 C : -0.094396 26 H : 0.081961 27 H : 0.081965 28 H : 0.083744 29 H : 0.083741 30 C : -0.094407 31 C : -0.094398 32 H : 0.081966 33 H : 0.081962 34 H : 0.083744 35 H : 0.083741 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.147631 s : 3.147631 pz : 0.853092 p : 2.676805 px : 0.968514 py : 0.855199 dz2 : 0.011158 d : 0.041938 dxz : 0.007070 dyz : 0.012492 dx2y2 : 0.005811 dxy : 0.005408 1 C s : 3.147642 s : 3.147642 pz : 0.853080 p : 2.676794 px : 0.968514 py : 0.855200 dz2 : 0.011158 d : 0.041938 dxz : 0.007070 dyz : 0.012492 dx2y2 : 0.005811 dxy : 0.005408 2 C s : 3.220614 s : 3.220614 pz : 0.990203 p : 2.962773 px : 1.008929 py : 0.963641 dz2 : 0.010649 d : 0.034938 dxz : 0.006658 dyz : 0.010353 dx2y2 : 0.005378 dxy : 0.001900 3 C s : 3.147636 s : 3.147636 pz : 0.853090 p : 2.676806 px : 0.968513 py : 0.855202 dz2 : 0.011158 d : 0.041938 dxz : 0.007070 dyz : 0.012492 dx2y2 : 0.005811 dxy : 0.005408 4 C s : 3.147636 s : 3.147636 pz : 0.853082 p : 2.676796 px : 0.968513 py : 0.855201 dz2 : 0.011158 d : 0.041938 dxz : 0.007070 dyz : 0.012492 dx2y2 : 0.005811 dxy : 0.005408 5 C s : 3.220611 s : 3.220611 pz : 0.990204 p : 2.962782 px : 1.008929 py : 0.963649 dz2 : 0.010649 d : 0.034938 dxz : 0.006658 dyz : 0.010353 dx2y2 : 0.005378 dxy : 0.001900 6 C s : 3.213072 s : 3.213072 pz : 0.991076 p : 2.966740 px : 1.008844 py : 0.966820 dz2 : 0.010631 d : 0.034972 dxz : 0.006664 dyz : 0.010358 dx2y2 : 0.005398 dxy : 0.001921 7 C s : 3.213072 s : 3.213072 pz : 0.991073 p : 2.966742 px : 1.008844 py : 0.966824 dz2 : 0.010631 d : 0.034972 dxz : 0.006664 dyz : 0.010358 dx2y2 : 0.005398 dxy : 0.001921 8 H s : 0.907010 s : 0.907010 pz : 0.001835 p : 0.012357 px : 0.002862 py : 0.007660 9 C s : 3.213065 s : 3.213065 pz : 0.991074 p : 2.966745 px : 1.008844 py : 0.966827 dz2 : 0.010631 d : 0.034972 dxz : 0.006664 dyz : 0.010358 dx2y2 : 0.005398 dxy : 0.001921 10 C s : 3.213068 s : 3.213068 pz : 0.991072 p : 2.966745 px : 1.008844 py : 0.966829 dz2 : 0.010631 d : 0.034972 dxz : 0.006664 dyz : 0.010358 dx2y2 : 0.005398 dxy : 0.001921 11 H s : 0.907007 s : 0.907007 pz : 0.001835 p : 0.012357 px : 0.002862 py : 0.007660 12 C s : 3.144631 s : 3.144631 pz : 0.863451 p : 2.696350 px : 0.967461 py : 0.865438 dz2 : 0.011241 d : 0.041784 dxz : 0.006887 dyz : 0.012492 dx2y2 : 0.005774 dxy : 0.005391 13 C s : 3.144625 s : 3.144625 pz : 0.863472 p : 2.696370 px : 0.967461 py : 0.865438 dz2 : 0.011240 d : 0.041784 dxz : 0.006887 dyz : 0.012492 dx2y2 : 0.005774 dxy : 0.005391 14 H s : 0.906634 s : 0.906634 pz : 0.001829 p : 0.012340 px : 0.002847 py : 0.007663 15 H s : 0.906633 s : 0.906633 pz : 0.001829 p : 0.012340 px : 0.002847 py : 0.007663 16 C s : 3.176482 s : 3.176482 pz : 0.959464 p : 2.907737 px : 0.994116 py : 0.954157 dz2 : 0.010729 d : 0.035341 dxz : 0.006638 dyz : 0.010388 dx2y2 : 0.005509 dxy : 0.002077 17 C s : 3.176482 s : 3.176482 pz : 0.959463 p : 2.907719 px : 0.994116 py : 0.954140 dz2 : 0.010729 d : 0.035341 dxz : 0.006638 dyz : 0.010388 dx2y2 : 0.005509 dxy : 0.002077 18 C s : 3.144630 s : 3.144630 pz : 0.863457 p : 2.696359 px : 0.967461 py : 0.865441 dz2 : 0.011241 d : 0.041784 dxz : 0.006887 dyz : 0.012492 dx2y2 : 0.005774 dxy : 0.005391 19 C s : 3.144632 s : 3.144632 pz : 0.863456 p : 2.696357 px : 0.967461 py : 0.865441 dz2 : 0.011241 d : 0.041784 dxz : 0.006887 dyz : 0.012492 dx2y2 : 0.005774 dxy : 0.005391 20 H s : 0.906631 s : 0.906631 pz : 0.001829 p : 0.012340 px : 0.002847 py : 0.007663 21 H s : 0.906633 s : 0.906633 pz : 0.001829 p : 0.012340 px : 0.002847 py : 0.007663 22 C s : 3.176496 s : 3.176496 pz : 0.959464 p : 2.907722 px : 0.994116 py : 0.954142 dz2 : 0.010729 d : 0.035341 dxz : 0.006638 dyz : 0.010388 dx2y2 : 0.005509 dxy : 0.002077 23 C s : 3.176482 s : 3.176482 pz : 0.959462 p : 2.907733 px : 0.994116 py : 0.954155 dz2 : 0.010729 d : 0.035341 dxz : 0.006638 dyz : 0.010388 dx2y2 : 0.005509 dxy : 0.002077 24 C s : 3.177426 s : 3.177426 pz : 0.967760 p : 2.881443 px : 0.991740 py : 0.921944 dz2 : 0.009508 d : 0.035535 dxz : 0.003485 dyz : 0.012219 dx2y2 : 0.005087 dxy : 0.005236 25 C s : 3.177430 s : 3.177430 pz : 0.967750 p : 2.881431 px : 0.991739 py : 0.921942 dz2 : 0.009508 d : 0.035535 dxz : 0.003485 dyz : 0.012219 dx2y2 : 0.005087 dxy : 0.005236 26 H s : 0.905699 s : 0.905699 pz : 0.001901 p : 0.012340 px : 0.002777 py : 0.007662 27 H s : 0.905695 s : 0.905695 pz : 0.001901 p : 0.012340 px : 0.002777 py : 0.007662 28 H s : 0.903929 s : 0.903929 pz : 0.006288 p : 0.012327 px : 0.002749 py : 0.003290 29 H s : 0.903932 s : 0.903932 pz : 0.006288 p : 0.012327 px : 0.002749 py : 0.003290 30 C s : 3.177425 s : 3.177425 pz : 0.967764 p : 2.881446 px : 0.991739 py : 0.921943 dz2 : 0.009508 d : 0.035535 dxz : 0.003485 dyz : 0.012219 dx2y2 : 0.005087 dxy : 0.005236 31 C s : 3.177431 s : 3.177431 pz : 0.967750 p : 2.881431 px : 0.991740 py : 0.921942 dz2 : 0.009508 d : 0.035535 dxz : 0.003485 dyz : 0.012219 dx2y2 : 0.005087 dxy : 0.005236 32 H s : 0.905694 s : 0.905694 pz : 0.001901 p : 0.012340 px : 0.002777 py : 0.007662 33 H s : 0.905698 s : 0.905698 pz : 0.001901 p : 0.012340 px : 0.002777 py : 0.007662 34 H s : 0.903929 s : 0.903929 pz : 0.006288 p : 0.012327 px : 0.002749 py : 0.003290 35 H s : 0.903932 s : 0.903932 pz : 0.006288 p : 0.012327 px : 0.002749 py : 0.003290 ------------------------ MULLIKEN OVERLAP CHARGES ------------------------ B( 0-C , 1-C ) : 0.8858 B( 0-C , 3-C ) : -0.0642 B( 0-C , 5-C ) : 0.7962 B( 0-C , 6-C ) : 0.7503 B( 0-C , 11-H ) : -0.0776 B( 0-C , 12-C ) : -0.0647 B( 0-C , 14-H ) : -0.0794 B( 1-C , 2-C ) : 0.7961 B( 1-C , 4-C ) : -0.0642 B( 1-C , 7-C ) : 0.7503 B( 1-C , 8-H ) : -0.0776 B( 1-C , 13-C ) : -0.0647 B( 1-C , 15-H ) : -0.0794 B( 2-C , 3-C ) : 0.7961 B( 2-C , 5-C ) : -0.2259 B( 2-C , 7-C ) : -0.1569 B( 2-C , 8-H ) : 0.7135 B( 2-C , 9-C ) : -0.1569 B( 3-C , 4-C ) : 0.8858 B( 3-C , 8-H ) : -0.0776 B( 3-C , 9-C ) : 0.7504 B( 3-C , 19-C ) : -0.0647 B( 3-C , 20-H ) : -0.0794 B( 4-C , 5-C ) : 0.7961 B( 4-C , 10-C ) : 0.7503 B( 4-C , 11-H ) : -0.0776 B( 4-C , 18-C ) : -0.0647 B( 4-C , 21-H ) : -0.0794 B( 5-C , 6-C ) : -0.1569 B( 5-C , 10-C ) : -0.1569 B( 5-C , 11-H ) : 0.7135 B( 6-C , 7-C ) : -0.2268 B( 6-C , 13-C ) : 0.8335 B( 6-C , 14-H ) : 0.7151 B( 6-C , 17-C ) : -0.1657 B( 7-C , 12-C ) : 0.8335 B( 7-C , 15-H ) : 0.7151 B( 7-C , 16-C ) : -0.1657 B( 9-C , 10-C ) : -0.2268 B( 9-C , 18-C ) : 0.8335 B( 9-C , 20-H ) : 0.7151 B( 9-C , 22-C ) : -0.1657 B( 10-C , 19-C ) : 0.8335 B( 10-C , 21-H ) : 0.7151 B( 10-C , 23-C ) : -0.1657 B( 12-C , 13-C ) : 0.9083 B( 12-C , 15-H ) : -0.0792 B( 12-C , 16-C ) : 0.8644 B( 12-C , 17-C ) : -0.0604 B( 12-C , 30-C ) : -0.0737 B( 12-C , 32-H ) : -0.0807 B( 13-C , 14-H ) : -0.0792 B( 13-C , 16-C ) : -0.0604 B( 13-C , 17-C ) : 0.8644 B( 13-C , 31-C ) : -0.0736 B( 13-C , 33-H ) : -0.0807 B( 16-C , 17-C ) : -0.1346 B( 16-C , 31-C ) : 1.0846 B( 16-C , 32-H ) : 0.7282 B( 16-C , 35-H ) : -0.0670 B( 17-C , 30-C ) : 1.0846 B( 17-C , 33-H ) : 0.7282 B( 17-C , 34-H ) : -0.0670 B( 18-C , 19-C ) : 0.9083 B( 18-C , 20-H ) : -0.0792 B( 18-C , 22-C ) : 0.8644 B( 18-C , 23-C ) : -0.0604 B( 18-C , 24-C ) : -0.0736 B( 18-C , 26-H ) : -0.0807 B( 19-C , 21-H ) : -0.0792 B( 19-C , 22-C ) : -0.0604 B( 19-C , 23-C ) : 0.8644 B( 19-C , 25-C ) : -0.0736 B( 19-C , 27-H ) : -0.0807 B( 22-C , 23-C ) : -0.1346 B( 22-C , 25-C ) : 1.0846 B( 22-C , 26-H ) : 0.7282 B( 22-C , 29-H ) : -0.0670 B( 23-C , 24-C ) : 1.0846 B( 23-C , 27-H ) : 0.7282 B( 23-C , 28-H ) : -0.0670 B( 24-C , 25-C ) : 0.9470 B( 24-C , 27-H ) : -0.0875 B( 24-C , 28-H ) : 0.7293 B( 24-C , 29-H ) : -0.0818 B( 25-C , 26-H ) : -0.0875 B( 25-C , 28-H ) : -0.0818 B( 25-C , 29-H ) : 0.7293 B( 30-C , 31-C ) : 0.9470 B( 30-C , 33-H ) : -0.0875 B( 30-C , 34-H ) : 0.7293 B( 30-C , 35-H ) : -0.0818 B( 31-C , 32-H ) : -0.0875 B( 31-C , 34-H ) : -0.0818 B( 31-C , 35-H ) : 0.7293 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.013334 1 C : -0.013334 2 C : -0.060707 3 C : -0.013334 4 C : -0.013334 5 C : -0.060707 6 C : -0.061383 7 C : -0.061383 8 H : 0.072337 9 C : -0.061383 10 C : -0.061383 11 H : 0.072337 12 C : -0.012045 13 C : -0.012045 14 H : 0.072277 15 H : 0.072277 16 C : -0.063077 17 C : -0.063077 18 C : -0.012045 19 C : -0.012045 20 H : 0.072277 21 H : 0.072277 22 C : -0.063077 23 C : -0.063077 24 C : -0.074931 25 C : -0.074931 26 H : 0.073005 27 H : 0.073005 28 H : 0.073673 29 H : 0.073673 30 C : -0.074931 31 C : -0.074931 32 H : 0.073005 33 H : 0.073005 34 H : 0.073673 35 H : 0.073673 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.857431 s : 2.857431 pz : 1.048330 p : 3.049184 px : 0.960687 py : 1.040167 dz2 : 0.030298 d : 0.106719 dxz : 0.015029 dyz : 0.036247 dx2y2 : 0.013958 dxy : 0.011187 1 C s : 2.857431 s : 2.857431 pz : 1.048330 p : 3.049184 px : 0.960687 py : 1.040167 dz2 : 0.030298 d : 0.106719 dxz : 0.015029 dyz : 0.036247 dx2y2 : 0.013958 dxy : 0.011187 2 C s : 2.892058 s : 2.892058 pz : 1.044264 p : 3.084755 px : 0.989036 py : 1.051456 dz2 : 0.028622 d : 0.083894 dxz : 0.013895 dyz : 0.027979 dx2y2 : 0.010271 dxy : 0.003126 3 C s : 2.857431 s : 2.857431 pz : 1.048330 p : 3.049184 px : 0.960687 py : 1.040167 dz2 : 0.030298 d : 0.106719 dxz : 0.015029 dyz : 0.036247 dx2y2 : 0.013958 dxy : 0.011187 4 C s : 2.857431 s : 2.857431 pz : 1.048330 p : 3.049184 px : 0.960687 py : 1.040167 dz2 : 0.030298 d : 0.106719 dxz : 0.015029 dyz : 0.036247 dx2y2 : 0.013958 dxy : 0.011187 5 C s : 2.892058 s : 2.892058 pz : 1.044264 p : 3.084755 px : 0.989036 py : 1.051456 dz2 : 0.028622 d : 0.083894 dxz : 0.013895 dyz : 0.027979 dx2y2 : 0.010271 dxy : 0.003126 6 C s : 2.891979 s : 2.891979 pz : 1.045099 p : 3.085334 px : 0.988754 py : 1.051482 dz2 : 0.028690 d : 0.084070 dxz : 0.013915 dyz : 0.028001 dx2y2 : 0.010309 dxy : 0.003156 7 C s : 2.891979 s : 2.891979 pz : 1.045099 p : 3.085335 px : 0.988754 py : 1.051482 dz2 : 0.028690 d : 0.084070 dxz : 0.013915 dyz : 0.028001 dx2y2 : 0.010309 dxy : 0.003156 8 H s : 0.886690 s : 0.886690 pz : 0.005882 p : 0.040974 px : 0.008519 py : 0.026573 9 C s : 2.891979 s : 2.891979 pz : 1.045099 p : 3.085335 px : 0.988754 py : 1.051482 dz2 : 0.028690 d : 0.084070 dxz : 0.013915 dyz : 0.028001 dx2y2 : 0.010309 dxy : 0.003156 10 C s : 2.891979 s : 2.891979 pz : 1.045099 p : 3.085335 px : 0.988754 py : 1.051482 dz2 : 0.028690 d : 0.084070 dxz : 0.013915 dyz : 0.028001 dx2y2 : 0.010309 dxy : 0.003156 11 H s : 0.886690 s : 0.886690 pz : 0.005882 p : 0.040974 px : 0.008519 py : 0.026573 12 C s : 2.858928 s : 2.858928 pz : 1.046431 p : 3.047190 px : 0.959278 py : 1.041481 dz2 : 0.030125 d : 0.105926 dxz : 0.014381 dyz : 0.036288 dx2y2 : 0.013976 dxy : 0.011157 13 C s : 2.858928 s : 2.858928 pz : 1.046431 p : 3.047190 px : 0.959278 py : 1.041481 dz2 : 0.030125 d : 0.105926 dxz : 0.014381 dyz : 0.036288 dx2y2 : 0.013976 dxy : 0.011158 14 H s : 0.886797 s : 0.886797 pz : 0.005883 p : 0.040926 px : 0.008472 py : 0.026571 15 H s : 0.886797 s : 0.886797 pz : 0.005883 p : 0.040926 px : 0.008472 py : 0.026571 16 C s : 2.893513 s : 2.893513 pz : 1.054185 p : 3.084265 px : 0.977769 py : 1.052312 dz2 : 0.029056 d : 0.085299 dxz : 0.014203 dyz : 0.028232 dx2y2 : 0.010359 dxy : 0.003448 17 C s : 2.893513 s : 2.893513 pz : 1.054184 p : 3.084265 px : 0.977769 py : 1.052312 dz2 : 0.029056 d : 0.085299 dxz : 0.014203 dyz : 0.028232 dx2y2 : 0.010359 dxy : 0.003448 18 C s : 2.858928 s : 2.858928 pz : 1.046431 p : 3.047190 px : 0.959278 py : 1.041481 dz2 : 0.030125 d : 0.105926 dxz : 0.014381 dyz : 0.036288 dx2y2 : 0.013976 dxy : 0.011158 19 C s : 2.858928 s : 2.858928 pz : 1.046431 p : 3.047190 px : 0.959278 py : 1.041481 dz2 : 0.030125 d : 0.105926 dxz : 0.014381 dyz : 0.036288 dx2y2 : 0.013976 dxy : 0.011158 20 H s : 0.886797 s : 0.886797 pz : 0.005883 p : 0.040926 px : 0.008472 py : 0.026571 21 H s : 0.886798 s : 0.886798 pz : 0.005883 p : 0.040926 px : 0.008472 py : 0.026571 22 C s : 2.893513 s : 2.893513 pz : 1.054185 p : 3.084265 px : 0.977769 py : 1.052312 dz2 : 0.029056 d : 0.085299 dxz : 0.014203 dyz : 0.028232 dx2y2 : 0.010359 dxy : 0.003448 23 C s : 2.893513 s : 2.893513 pz : 1.054185 p : 3.084265 px : 0.977769 py : 1.052312 dz2 : 0.029056 d : 0.085299 dxz : 0.014203 dyz : 0.028232 dx2y2 : 0.010359 dxy : 0.003448 24 C s : 2.894078 s : 2.894078 pz : 1.064885 p : 3.094747 px : 0.977069 py : 1.052794 dz2 : 0.023883 d : 0.086106 dxz : 0.006734 dyz : 0.031320 dx2y2 : 0.012730 dxy : 0.011440 25 C s : 2.894077 s : 2.894077 pz : 1.064884 p : 3.094747 px : 0.977069 py : 1.052794 dz2 : 0.023883 d : 0.086106 dxz : 0.006734 dyz : 0.031320 dx2y2 : 0.012730 dxy : 0.011440 26 H s : 0.886654 s : 0.886654 pz : 0.005868 p : 0.040341 px : 0.008052 py : 0.026421 27 H s : 0.886654 s : 0.886654 pz : 0.005868 p : 0.040341 px : 0.008052 py : 0.026421 28 H s : 0.886211 s : 0.886211 pz : 0.021258 p : 0.040116 px : 0.007981 py : 0.010877 29 H s : 0.886211 s : 0.886211 pz : 0.021258 p : 0.040116 px : 0.007981 py : 0.010877 30 C s : 2.894077 s : 2.894077 pz : 1.064885 p : 3.094747 px : 0.977069 py : 1.052794 dz2 : 0.023883 d : 0.086106 dxz : 0.006734 dyz : 0.031320 dx2y2 : 0.012730 dxy : 0.011440 31 C s : 2.894078 s : 2.894078 pz : 1.064884 p : 3.094747 px : 0.977069 py : 1.052794 dz2 : 0.023883 d : 0.086106 dxz : 0.006734 dyz : 0.031320 dx2y2 : 0.012730 dxy : 0.011440 32 H s : 0.886654 s : 0.886654 pz : 0.005868 p : 0.040341 px : 0.008052 py : 0.026421 33 H s : 0.886654 s : 0.886654 pz : 0.005868 p : 0.040341 px : 0.008052 py : 0.026421 34 H s : 0.886211 s : 0.886211 pz : 0.021258 p : 0.040116 px : 0.007981 py : 0.010877 35 H s : 0.886211 s : 0.886211 pz : 0.021258 p : 0.040116 px : 0.007981 py : 0.010877 --------------------------------- LOEWDIN BOND ORDERS (THRESH 0.050000) --------------------------------- B( 0-C , 1-C ) : 1.1562 B( 0-C , 2-C ) : 0.0631 B( 0-C , 4-C ) : 0.0736 B( 0-C , 5-C ) : 1.3856 B( 0-C , 6-C ) : 1.3250 B( 0-C , 7-C ) : 0.0614 B( 0-C , 13-C ) : 0.0739 B( 1-C , 2-C ) : 1.3856 B( 1-C , 3-C ) : 0.0736 B( 1-C , 5-C ) : 0.0631 B( 1-C , 6-C ) : 0.0614 B( 1-C , 7-C ) : 1.3250 B( 1-C , 12-C ) : 0.0739 B( 2-C , 3-C ) : 1.3856 B( 2-C , 4-C ) : 0.0631 B( 2-C , 5-C ) : 0.1373 B( 2-C , 7-C ) : 0.0750 B( 2-C , 8-H ) : 0.9150 B( 2-C , 9-C ) : 0.0750 B( 3-C , 4-C ) : 1.1562 B( 3-C , 5-C ) : 0.0631 B( 3-C , 9-C ) : 1.3250 B( 3-C , 10-C ) : 0.0614 B( 3-C , 18-C ) : 0.0739 B( 4-C , 5-C ) : 1.3856 B( 4-C , 9-C ) : 0.0614 B( 4-C , 10-C ) : 1.3250 B( 4-C , 19-C ) : 0.0739 B( 5-C , 6-C ) : 0.0750 B( 5-C , 10-C ) : 0.0750 B( 5-C , 11-H ) : 0.9150 B( 6-C , 7-C ) : 0.1325 B( 6-C , 12-C ) : 0.0655 B( 6-C , 13-C ) : 1.4600 B( 6-C , 14-H ) : 0.9149 B( 6-C , 17-C ) : 0.0734 B( 6-C , 30-C ) : 0.0593 B( 7-C , 12-C ) : 1.4600 B( 7-C , 13-C ) : 0.0655 B( 7-C , 15-H ) : 0.9149 B( 7-C , 16-C ) : 0.0734 B( 7-C , 31-C ) : 0.0593 B( 9-C , 10-C ) : 0.1325 B( 9-C , 18-C ) : 1.4600 B( 9-C , 19-C ) : 0.0655 B( 9-C , 20-H ) : 0.9149 B( 9-C , 22-C ) : 0.0734 B( 9-C , 25-C ) : 0.0593 B( 10-C , 18-C ) : 0.0655 B( 10-C , 19-C ) : 1.4600 B( 10-C , 21-H ) : 0.9149 B( 10-C , 23-C ) : 0.0734 B( 10-C , 24-C ) : 0.0593 B( 12-C , 13-C ) : 1.1702 B( 12-C , 16-C ) : 1.2395 B( 12-C , 17-C ) : 0.0587 B( 12-C , 31-C ) : 0.0731 B( 13-C , 16-C ) : 0.0587 B( 13-C , 17-C ) : 1.2395 B( 13-C , 30-C ) : 0.0731 B( 16-C , 17-C ) : 0.1166 B( 16-C , 30-C ) : 0.0720 B( 16-C , 31-C ) : 1.6716 B( 16-C , 32-H ) : 0.9193 B( 17-C , 30-C ) : 1.6716 B( 17-C , 31-C ) : 0.0720 B( 17-C , 33-H ) : 0.9193 B( 18-C , 19-C ) : 1.1702 B( 18-C , 22-C ) : 1.2395 B( 18-C , 23-C ) : 0.0587 B( 18-C , 25-C ) : 0.0731 B( 19-C , 22-C ) : 0.0587 B( 19-C , 23-C ) : 1.2395 B( 19-C , 24-C ) : 0.0731 B( 22-C , 23-C ) : 0.1166 B( 22-C , 24-C ) : 0.0720 B( 22-C , 25-C ) : 1.6716 B( 22-C , 26-H ) : 0.9193 B( 23-C , 24-C ) : 1.6716 B( 23-C , 25-C ) : 0.0720 B( 23-C , 27-H ) : 0.9193 B( 24-C , 25-C ) : 1.2854 B( 24-C , 28-H ) : 0.9233 B( 25-C , 29-H ) : 0.9233 B( 30-C , 31-C ) : 1.2854 B( 30-C , 34-H ) : 0.9233 B( 31-C , 35-H ) : 0.9233 ------------------------------------------ LOEWDIN REDUCED ORBITAL POPULATIONS PER MO ------------------------------------------- THRESHOLD FOR PRINTING IS 0.1% 0 1 2 3 4 5 -10.18812 -10.18812 -10.18785 -10.18783 -10.18740 -10.18740 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 25.3 24.3 24.8 24.8 0.0 0.0 1 C s 25.3 24.3 24.8 24.8 0.0 0.0 2 C s 0.0 0.1 0.1 0.0 0.0 0.0 2 C pz 0.2 0.0 0.0 0.1 0.0 0.0 3 C s 24.3 25.3 24.7 24.8 0.0 0.0 4 C s 24.3 25.3 24.7 24.8 0.0 0.0 5 C s 0.0 0.1 0.1 0.0 0.0 0.0 5 C pz 0.2 0.0 0.0 0.1 0.0 0.0 12 C s 0.0 0.0 0.0 0.0 27.6 22.0 13 C s 0.0 0.0 0.0 0.0 27.6 22.0 18 C s 0.0 0.0 0.0 0.0 22.0 27.6 19 C s 0.0 0.0 0.0 0.0 22.0 27.6 6 7 8 9 10 11 -10.18711 -10.18711 -10.18092 -10.18092 -10.18075 -10.18074 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 2 C s 0.0 0.0 0.0 0.0 49.5 49.5 5 C s 0.0 0.0 0.0 0.0 49.4 49.6 12 C s 34.0 15.6 0.0 0.0 0.0 0.0 13 C s 34.0 15.6 0.0 0.0 0.0 0.0 16 C s 0.0 0.0 5.7 3.8 0.0 0.0 17 C s 0.0 0.0 5.7 3.8 0.0 0.0 18 C s 15.6 34.0 0.0 0.0 0.0 0.0 19 C s 15.6 34.0 0.0 0.0 0.0 0.0 22 C s 0.0 0.0 3.8 5.6 0.0 0.0 23 C s 0.0 0.0 3.8 5.6 0.0 0.0 24 C s 0.0 0.0 16.3 24.0 0.0 0.0 25 C s 0.0 0.0 16.3 24.0 0.0 0.0 30 C s 0.0 0.0 24.0 16.3 0.0 0.0 31 C s 0.0 0.0 24.0 16.3 0.0 0.0 12 13 14 15 16 17 -10.18068 -10.18068 -10.18057 -10.18057 -10.18056 -10.18056 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 2 C s 0.0 0.0 0.1 0.0 0.0 0.1 5 C s 0.0 0.0 0.1 0.0 0.0 0.1 6 C s 0.1 0.0 26.1 23.3 25.8 23.8 7 C s 0.1 0.0 26.1 23.4 25.7 23.8 9 C s 0.0 0.1 23.4 26.2 23.8 25.7 10 C s 0.0 0.1 23.3 26.1 23.9 25.7 16 C s 15.1 5.2 0.0 0.0 0.0 0.0 17 C s 15.1 5.2 0.0 0.0 0.0 0.0 22 C s 5.2 15.1 0.0 0.0 0.0 0.0 23 C s 5.2 15.1 0.0 0.0 0.0 0.0 24 C s 7.4 21.8 0.0 0.0 0.0 0.0 25 C s 7.4 21.8 0.0 0.0 0.0 0.0 30 C s 21.8 7.4 0.0 0.0 0.0 0.0 31 C s 21.8 7.4 0.0 0.0 0.0 0.0 18 19 20 21 22 23 -10.18016 -10.18016 -10.18007 -10.18006 -0.88429 -0.86978 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 8.0 1.9 0 C pz 0.0 0.0 0.0 0.0 0.0 0.8 0 C py 0.0 0.0 0.0 0.0 0.2 0.1 1 C s 0.0 0.0 0.0 0.0 8.0 1.9 1 C pz 0.0 0.0 0.0 0.0 0.0 0.8 1 C py 0.0 0.0 0.0 0.0 0.2 0.1 2 C s 0.0 0.0 0.0 0.0 5.4 0.0 2 C pz 0.0 0.0 0.0 0.0 0.0 0.9 2 C py 0.0 0.0 0.0 0.0 1.1 0.0 3 C s 0.0 0.0 0.0 0.0 8.0 1.9 3 C pz 0.0 0.0 0.0 0.0 0.0 0.8 3 C py 0.0 0.0 0.0 0.0 0.2 0.1 4 C s 0.0 0.0 0.0 0.0 8.0 1.9 4 C pz 0.0 0.0 0.0 0.0 0.0 0.8 4 C py 0.0 0.0 0.0 0.0 0.2 0.1 5 C s 0.0 0.0 0.0 0.0 5.4 0.0 5 C pz 0.0 0.0 0.0 0.0 0.0 0.9 5 C py 0.0 0.0 0.0 0.0 1.1 0.0 6 C s 0.0 0.0 0.0 0.0 4.0 3.6 6 C pz 0.0 0.0 0.0 0.0 0.1 0.2 6 C py 0.0 0.0 0.0 0.0 0.8 0.7 7 C s 0.0 0.0 0.0 0.0 4.0 3.6 7 C pz 0.0 0.0 0.0 0.0 0.1 0.2 7 C py 0.0 0.0 0.0 0.0 0.8 0.7 8 H s 0.0 0.0 0.0 0.0 0.7 0.0 9 C s 0.0 0.0 0.0 0.0 4.0 3.6 9 C pz 0.0 0.0 0.0 0.0 0.1 0.2 9 C py 0.0 0.0 0.0 0.0 0.8 0.7 10 C s 0.0 0.0 0.0 0.0 4.0 3.6 10 C pz 0.0 0.0 0.0 0.0 0.1 0.2 10 C py 0.0 0.0 0.0 0.0 0.8 0.7 11 H s 0.0 0.0 0.0 0.0 0.7 0.0 12 C s 0.0 0.0 0.0 0.0 4.2 7.8 12 C pz 0.0 0.0 0.0 0.0 0.2 0.0 12 C py 0.0 0.0 0.0 0.0 0.1 0.3 13 C s 0.0 0.0 0.0 0.0 4.2 7.8 13 C pz 0.0 0.0 0.0 0.0 0.2 0.0 13 C py 0.0 0.0 0.0 0.0 0.1 0.3 14 H s 0.0 0.0 0.0 0.0 0.5 0.5 15 H s 0.0 0.0 0.0 0.0 0.5 0.5 16 C s 25.0 15.2 28.6 0.7 1.3 3.6 16 C pz 0.0 0.0 0.0 0.0 0.2 0.2 16 C py 0.0 0.0 0.0 0.0 0.3 0.7 17 C s 25.0 15.2 28.6 0.7 1.3 3.6 17 C pz 0.0 0.0 0.0 0.0 0.2 0.2 17 C py 0.0 0.0 0.0 0.0 0.3 0.7 18 C s 0.0 0.0 0.0 0.0 4.2 7.8 18 C pz 0.0 0.0 0.0 0.0 0.2 0.0 18 C py 0.0 0.0 0.0 0.0 0.1 0.3 19 C s 0.0 0.0 0.0 0.0 4.2 7.8 19 C pz 0.0 0.0 0.0 0.0 0.2 0.0 19 C py 0.0 0.0 0.0 0.0 0.1 0.3 20 H s 0.0 0.0 0.0 0.0 0.5 0.5 21 H s 0.0 0.0 0.0 0.0 0.5 0.5 22 C s 15.2 25.0 0.7 28.6 1.3 3.6 22 C pz 0.0 0.0 0.0 0.0 0.2 0.2 22 C py 0.0 0.0 0.0 0.0 0.3 0.7 23 C s 15.2 25.0 0.7 28.6 1.3 3.6 23 C pz 0.0 0.0 0.0 0.0 0.2 0.2 23 C py 0.0 0.0 0.0 0.0 0.3 0.7 24 C s 3.6 5.9 0.5 19.9 0.7 2.4 24 C pz 0.0 0.0 0.0 0.1 0.2 0.6 25 C s 3.6 5.9 0.5 19.9 0.7 2.4 25 C pz 0.0 0.0 0.0 0.1 0.2 0.6 26 H s 0.0 0.0 0.0 0.0 0.2 0.5 27 H s 0.0 0.0 0.0 0.0 0.2 0.5 28 H s 0.0 0.0 0.0 0.0 0.1 0.3 29 H s 0.0 0.0 0.0 0.0 0.1 0.3 30 C s 5.9 3.6 19.9 0.5 0.7 2.4 30 C pz 0.0 0.0 0.1 0.0 0.2 0.6 31 C s 5.9 3.6 19.9 0.5 0.7 2.4 31 C pz 0.0 0.0 0.1 0.0 0.2 0.6 32 H s 0.0 0.0 0.0 0.0 0.2 0.5 33 H s 0.0 0.0 0.0 0.0 0.2 0.5 34 H s 0.0 0.0 0.0 0.0 0.1 0.3 35 H s 0.0 0.0 0.0 0.0 0.1 0.3 24 25 26 27 28 29 -0.84643 -0.81472 -0.78726 -0.77515 -0.77221 -0.74878 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 3.4 4.5 3.7 0.5 1.0 1.4 0 C pz 1.0 0.7 0.0 2.8 0.6 0.8 0 C py 0.1 0.2 3.5 0.0 0.9 1.3 0 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 1 C s 3.4 4.5 3.7 0.5 1.0 1.4 1 C pz 1.0 0.7 0.0 2.8 0.6 0.8 1 C py 0.1 0.2 3.5 0.0 0.9 1.3 1 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 2 C s 4.0 0.0 7.4 2.7 0.0 5.9 2 C pz 0.0 2.4 0.0 0.0 0.9 0.0 2 C py 0.7 0.0 0.1 0.3 0.0 0.0 3 C s 3.4 4.5 3.7 0.5 1.0 1.4 3 C pz 1.0 0.7 0.0 2.8 0.6 0.8 3 C py 0.1 0.2 3.5 0.0 0.9 1.3 3 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 4 C s 3.4 4.5 3.7 0.5 1.0 1.4 4 C pz 1.0 0.7 0.0 2.8 0.6 0.8 4 C py 0.1 0.2 3.5 0.0 0.9 1.3 4 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 5 C s 4.0 0.0 7.4 2.7 0.0 5.9 5 C pz 0.0 2.4 0.0 0.0 0.9 0.0 5 C py 0.7 0.0 0.1 0.3 0.0 0.0 6 C s 0.0 2.6 5.3 2.0 5.3 0.0 6 C pz 1.7 0.5 0.1 0.9 0.2 1.6 6 C py 0.0 0.4 0.0 0.3 0.0 0.0 7 C s 0.0 2.6 5.3 2.0 5.3 0.0 7 C pz 1.7 0.5 0.1 0.9 0.2 1.6 7 C py 0.0 0.4 0.0 0.3 0.0 0.0 8 H s 0.5 0.0 1.6 0.4 0.0 1.3 9 C s 0.0 2.6 5.3 2.0 5.3 0.0 9 C pz 1.7 0.5 0.1 0.9 0.2 1.6 9 C py 0.0 0.4 0.0 0.3 0.0 0.0 10 C s 0.0 2.6 5.3 2.0 5.3 0.0 10 C pz 1.7 0.5 0.1 0.9 0.2 1.6 10 C py 0.0 0.4 0.0 0.3 0.0 0.0 11 H s 0.5 0.0 1.6 0.4 0.0 1.3 12 C s 3.3 0.0 1.8 3.3 3.5 1.7 12 C pz 1.0 2.7 0.1 1.5 0.0 0.6 12 C py 0.1 0.0 1.7 0.2 3.3 1.5 12 C dz2 0.0 0.0 0.1 0.0 0.1 0.0 13 C s 3.3 0.0 1.8 3.3 3.5 1.7 13 C pz 1.0 2.7 0.1 1.5 0.0 0.6 13 C py 0.1 0.0 1.7 0.2 3.3 1.5 13 C dz2 0.0 0.0 0.1 0.0 0.1 0.0 14 H s 0.0 0.3 1.1 0.3 1.2 0.0 15 H s 0.0 0.3 1.1 0.3 1.2 0.0 16 C s 4.2 2.6 1.5 0.6 4.6 6.3 16 C pz 0.0 0.8 0.2 2.6 0.2 0.0 16 C py 0.8 0.5 0.0 0.1 0.0 0.0 17 C s 4.2 2.6 1.5 0.6 4.6 6.3 17 C pz 0.0 0.8 0.2 2.6 0.2 0.0 17 C py 0.8 0.5 0.0 0.1 0.0 0.0 18 C s 3.3 0.0 1.8 3.3 3.5 1.7 18 C pz 1.0 2.7 0.1 1.5 0.0 0.6 18 C py 0.1 0.0 1.7 0.2 3.3 1.5 18 C dz2 0.0 0.0 0.1 0.0 0.1 0.0 19 C s 3.3 0.0 1.8 3.3 3.5 1.7 19 C pz 1.0 2.7 0.1 1.5 0.0 0.6 19 C py 0.1 0.0 1.7 0.2 3.3 1.5 19 C dz2 0.0 0.0 0.1 0.0 0.1 0.0 20 H s 0.0 0.3 1.1 0.3 1.2 0.0 21 H s 0.0 0.3 1.1 0.3 1.2 0.0 22 C s 4.2 2.6 1.5 0.6 4.6 6.3 22 C pz 0.0 0.8 0.2 2.6 0.2 0.0 22 C py 0.8 0.5 0.0 0.1 0.0 0.0 23 C s 4.2 2.6 1.5 0.6 4.6 6.3 23 C pz 0.0 0.8 0.2 2.6 0.2 0.0 23 C py 0.8 0.5 0.0 0.1 0.0 0.0 24 C s 4.4 5.8 0.2 6.1 0.9 1.7 24 C pz 0.6 0.3 0.1 0.0 0.4 0.6 24 C py 0.2 0.4 0.2 0.5 0.8 1.5 25 C s 4.4 5.8 0.2 6.1 0.9 1.7 25 C pz 0.6 0.3 0.1 0.0 0.4 0.6 25 C py 0.2 0.4 0.2 0.5 0.8 1.5 26 H s 0.5 0.3 0.3 0.1 1.0 1.4 27 H s 0.5 0.3 0.3 0.1 1.0 1.4 28 H s 0.6 0.8 0.0 1.1 0.2 0.3 29 H s 0.6 0.8 0.0 1.1 0.2 0.3 30 C s 4.4 5.8 0.2 6.1 0.9 1.7 30 C pz 0.6 0.3 0.1 0.0 0.4 0.6 30 C py 0.2 0.4 0.2 0.5 0.8 1.5 31 C s 4.4 5.8 0.2 6.1 0.9 1.7 31 C pz 0.6 0.3 0.1 0.0 0.4 0.6 31 C py 0.2 0.4 0.2 0.5 0.8 1.5 32 H s 0.5 0.3 0.3 0.1 1.0 1.4 33 H s 0.5 0.3 0.3 0.1 1.0 1.4 34 H s 0.6 0.8 0.0 1.1 0.2 0.3 35 H s 0.6 0.8 0.0 1.1 0.2 0.3 30 31 32 33 34 35 -0.73333 -0.71750 -0.67934 -0.66374 -0.61469 -0.61357 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 4.8 2.0 0.1 0.2 2.5 1.8 0 C pz 0.0 0.5 3.1 5.3 0.0 0.9 0 C py 0.5 1.6 0.1 0.0 1.7 0.7 0 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 1 C s 4.8 2.0 0.1 0.2 2.5 1.8 1 C pz 0.0 0.5 3.1 5.3 0.0 0.9 1 C py 0.5 1.6 0.1 0.0 1.7 0.7 1 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 2 C s 0.0 0.0 5.2 3.0 0.0 0.0 2 C pz 3.4 2.3 0.0 0.0 5.1 2.1 2 C py 0.0 0.0 0.0 0.1 0.0 0.0 2 C dyz 0.1 0.0 0.0 0.0 0.1 0.1 3 C s 4.8 2.0 0.1 0.2 2.5 1.8 3 C pz 0.0 0.5 3.1 5.3 0.0 0.9 3 C py 0.5 1.6 0.1 0.0 1.7 0.7 3 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 4 C s 4.8 2.0 0.1 0.2 2.5 1.8 4 C pz 0.0 0.5 3.1 5.3 0.0 0.9 4 C py 0.5 1.6 0.1 0.0 1.7 0.7 4 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 5 C s 0.0 0.0 5.2 3.0 0.0 0.0 5 C pz 3.4 2.3 0.0 0.0 5.1 2.1 5 C py 0.0 0.0 0.0 0.1 0.0 0.0 5 C dyz 0.1 0.0 0.0 0.0 0.1 0.1 6 C s 0.0 3.8 4.1 2.3 0.0 1.6 6 C pz 3.3 0.6 0.6 0.6 4.8 0.6 6 C dyz 0.1 0.0 0.0 0.0 0.1 0.0 7 C s 0.0 3.8 4.1 2.3 0.0 1.6 7 C pz 3.3 0.6 0.6 0.6 4.8 0.6 7 C dyz 0.1 0.0 0.0 0.0 0.1 0.0 8 H s 0.0 0.0 1.2 0.6 0.0 0.0 9 C s 0.0 3.8 4.1 2.3 0.0 1.6 9 C pz 3.3 0.6 0.6 0.6 4.8 0.6 9 C dyz 0.1 0.0 0.0 0.0 0.1 0.0 10 C s 0.0 3.8 4.1 2.3 0.0 1.6 10 C pz 3.3 0.6 0.6 0.6 4.8 0.6 10 C dyz 0.1 0.0 0.0 0.0 0.1 0.0 11 H s 0.0 0.0 1.2 0.6 0.0 0.0 12 C s 4.5 0.0 1.0 1.2 2.3 0.1 12 C pz 0.0 2.3 1.9 3.2 0.0 4.5 12 C py 0.5 0.0 0.7 0.2 1.6 0.1 13 C s 4.5 0.0 1.0 1.2 2.3 0.1 13 C pz 0.0 2.3 1.9 3.2 0.0 4.5 13 C py 0.5 0.0 0.7 0.2 1.6 0.1 14 H s 0.0 0.9 1.0 0.4 0.0 0.4 15 H s 0.0 0.9 1.0 0.4 0.0 0.4 16 C s 0.0 4.9 1.8 1.1 0.0 3.0 16 C pz 3.0 0.5 1.9 1.7 4.2 0.3 16 C py 0.0 0.0 0.0 0.0 0.0 0.2 17 C s 0.0 4.9 1.8 1.1 0.0 3.0 17 C pz 3.0 0.5 1.9 1.7 4.2 0.3 17 C py 0.0 0.0 0.0 0.0 0.0 0.2 18 C s 4.5 0.0 1.0 1.2 2.3 0.1 18 C pz 0.0 2.3 1.9 3.2 0.0 4.5 18 C py 0.5 0.0 0.7 0.2 1.6 0.1 19 C s 4.5 0.0 1.0 1.2 2.3 0.1 19 C pz 0.0 2.3 1.9 3.2 0.0 4.5 19 C py 0.5 0.0 0.7 0.2 1.6 0.1 20 H s 0.0 0.9 1.0 0.4 0.0 0.4 21 H s 0.0 0.9 1.0 0.4 0.0 0.4 22 C s 0.0 4.9 1.8 1.1 0.0 3.0 22 C pz 3.0 0.5 1.9 1.7 4.2 0.3 22 C py 0.0 0.0 0.0 0.0 0.0 0.2 23 C s 0.0 4.9 1.8 1.1 0.0 3.0 23 C pz 3.0 0.5 1.9 1.7 4.2 0.3 23 C py 0.0 0.0 0.0 0.0 0.0 0.2 24 C s 4.4 2.2 2.0 2.8 2.2 1.9 24 C pz 0.2 0.5 0.2 1.3 0.0 3.0 24 C py 0.6 1.9 1.6 0.8 1.6 1.8 25 C s 4.4 2.2 2.0 2.8 2.2 1.9 25 C pz 0.2 0.5 0.2 1.3 0.0 3.0 25 C py 0.6 1.9 1.6 0.8 1.6 1.8 26 H s 0.0 1.1 0.4 0.2 0.0 1.1 27 H s 0.0 1.1 0.4 0.2 0.0 1.1 28 H s 1.0 0.5 0.6 1.2 1.1 1.3 29 H s 1.0 0.5 0.6 1.2 1.1 1.3 30 C s 4.4 2.2 2.0 2.8 2.2 1.9 30 C pz 0.2 0.5 0.2 1.3 0.0 3.0 30 C py 0.6 1.9 1.6 0.8 1.6 1.8 31 C s 4.4 2.2 2.0 2.8 2.2 1.9 31 C pz 0.2 0.5 0.2 1.3 0.0 3.0 31 C py 0.6 1.9 1.6 0.8 1.6 1.8 32 H s 0.0 1.1 0.4 0.2 0.0 1.1 33 H s 0.0 1.1 0.4 0.2 0.0 1.1 34 H s 1.0 0.5 0.6 1.2 1.1 1.3 35 H s 1.0 0.5 0.6 1.2 1.1 1.3 36 37 38 39 40 41 -0.60155 -0.59012 -0.58320 -0.56504 -0.51523 -0.51449 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.5 0.4 0.9 0.2 0.2 0.0 0 C pz 0.0 0.2 1.0 2.7 3.1 0.5 0 C py 5.7 2.0 2.7 0.1 0.8 3.9 0 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 1 C s 0.5 0.4 0.9 0.2 0.2 0.0 1 C pz 0.0 0.2 1.0 2.7 3.1 0.5 1 C py 5.7 2.0 2.7 0.1 0.8 3.9 1 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 2 C s 2.1 0.0 3.6 2.4 0.0 0.0 2 C pz 0.0 0.0 0.0 0.0 0.0 3.0 2 C py 3.8 0.0 2.1 0.0 3.2 0.0 3 C s 0.5 0.4 0.9 0.2 0.2 0.0 3 C pz 0.0 0.2 1.0 2.7 3.1 0.5 3 C py 5.7 2.0 2.7 0.1 0.8 3.9 3 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 4 C s 0.5 0.4 0.9 0.2 0.2 0.0 4 C pz 0.0 0.2 1.0 2.7 3.1 0.5 4 C py 5.7 2.0 2.7 0.1 0.8 3.9 4 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 5 C s 2.1 0.0 3.6 2.4 0.0 0.0 5 C pz 0.0 0.0 0.0 0.0 0.0 3.0 5 C py 3.8 0.0 2.1 0.0 3.2 0.0 6 C s 1.9 2.6 0.0 1.6 0.0 0.3 6 C pz 0.0 0.0 0.4 1.9 4.8 0.8 6 C py 2.9 2.9 0.0 0.0 0.1 3.2 7 C s 1.9 2.6 0.0 1.6 0.0 0.3 7 C pz 0.0 0.0 0.4 1.9 4.8 0.8 7 C py 2.9 2.9 0.0 0.0 0.1 3.2 8 H s 3.1 0.0 3.0 0.8 0.9 0.0 8 H py 0.1 0.0 0.2 0.0 0.0 0.0 9 C s 1.9 2.6 0.0 1.6 0.0 0.3 9 C pz 0.0 0.0 0.4 1.9 4.8 0.8 9 C py 2.9 2.9 0.0 0.0 0.1 3.2 10 C s 1.9 2.6 0.0 1.6 0.0 0.3 10 C pz 0.0 0.0 0.4 1.9 4.8 0.8 10 C py 2.9 2.9 0.0 0.0 0.1 3.2 11 H s 3.1 0.0 3.0 0.8 0.9 0.0 11 H py 0.1 0.0 0.2 0.0 0.0 0.0 12 C s 0.4 0.8 1.1 1.4 0.3 0.0 12 C pz 0.0 0.1 0.4 1.1 1.3 1.8 12 C py 3.3 6.2 2.3 0.9 1.5 0.1 13 C s 0.4 0.8 1.1 1.4 0.3 0.0 13 C pz 0.0 0.1 0.4 1.1 1.3 1.8 13 C py 3.3 6.2 2.3 0.9 1.5 0.1 14 H s 2.6 3.0 0.0 0.6 0.0 1.6 14 H py 0.1 0.1 0.0 0.0 0.0 0.1 15 H s 2.6 3.0 0.0 0.6 0.0 1.6 15 H py 0.1 0.1 0.0 0.0 0.0 0.1 16 C s 0.7 1.3 2.9 0.4 0.0 0.4 16 C pz 0.0 0.0 0.1 5.0 0.4 0.5 16 C py 0.9 2.2 1.7 0.0 2.4 3.8 17 C s 0.7 1.3 2.9 0.4 0.0 0.4 17 C pz 0.0 0.0 0.1 5.0 0.4 0.5 17 C py 0.9 2.2 1.7 0.0 2.4 3.8 18 C s 0.4 0.8 1.1 1.4 0.3 0.0 18 C pz 0.0 0.1 0.4 1.1 1.3 1.8 18 C py 3.3 6.2 2.3 0.9 1.5 0.1 19 C s 0.4 0.8 1.1 1.4 0.3 0.0 19 C pz 0.0 0.1 0.4 1.1 1.3 1.8 19 C py 3.3 6.2 2.3 0.9 1.5 0.1 20 H s 2.6 3.0 0.0 0.6 0.0 1.6 20 H py 0.1 0.1 0.0 0.0 0.0 0.1 21 H s 2.6 3.0 0.0 0.6 0.0 1.6 21 H py 0.1 0.1 0.0 0.0 0.0 0.1 22 C s 0.7 1.3 2.9 0.4 0.0 0.4 22 C pz 0.0 0.0 0.1 5.0 0.4 0.5 22 C py 0.9 2.2 1.7 0.0 2.4 3.8 23 C s 0.7 1.3 2.9 0.4 0.0 0.4 23 C pz 0.0 0.0 0.1 5.0 0.4 0.5 23 C py 0.9 2.2 1.7 0.0 2.4 3.8 24 C s 0.0 0.0 0.5 2.5 0.2 0.0 24 C pz 0.0 0.0 1.4 0.4 4.8 0.8 24 C py 0.4 1.0 2.3 1.7 0.1 2.5 25 C s 0.0 0.0 0.5 2.5 0.2 0.0 25 C pz 0.0 0.0 1.4 0.4 4.8 0.8 25 C py 0.4 1.0 2.3 1.7 0.1 2.5 26 H s 0.8 1.9 2.4 0.2 0.7 2.1 26 H py 0.0 0.1 0.1 0.0 0.0 0.1 27 H s 0.8 1.9 2.4 0.2 0.7 2.1 27 H py 0.0 0.1 0.1 0.0 0.0 0.1 28 H s 0.0 0.0 0.3 2.1 2.0 0.9 29 H s 0.0 0.0 0.3 2.1 2.0 0.9 30 C s 0.0 0.0 0.5 2.5 0.2 0.0 30 C pz 0.0 0.0 1.4 0.4 4.8 0.8 30 C py 0.4 1.0 2.3 1.7 0.1 2.5 31 C s 0.0 0.0 0.5 2.5 0.2 0.0 31 C pz 0.0 0.0 1.4 0.4 4.8 0.8 31 C py 0.4 1.0 2.3 1.7 0.1 2.5 32 H s 0.8 1.9 2.4 0.2 0.7 2.1 32 H py 0.0 0.1 0.1 0.0 0.0 0.1 33 H s 0.8 1.9 2.4 0.2 0.7 2.1 33 H py 0.0 0.1 0.1 0.0 0.0 0.1 34 H s 0.0 0.0 0.3 2.1 2.0 0.9 35 H s 0.0 0.0 0.3 2.1 2.0 0.9 42 43 44 45 46 47 -0.51033 -0.48517 -0.47317 -0.45906 -0.45016 -0.44474 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.2 0.0 0.3 0.8 1.6 0.5 0 C pz 0.8 0.4 4.1 0.9 0.0 0.0 0 C py 0.7 0.2 0.0 0.3 0.1 0.0 0 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 0 C dyz 0.1 0.0 0.0 0.1 0.0 0.0 1 C s 1.2 0.0 0.3 0.8 1.6 0.5 1 C pz 0.8 0.4 4.1 0.9 0.0 0.0 1 C py 0.7 0.2 0.0 0.3 0.1 0.0 1 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 1 C dyz 0.1 0.0 0.0 0.1 0.0 0.0 2 C s 0.0 0.8 0.0 1.3 0.1 0.0 2 C pz 5.6 0.0 3.8 0.0 0.0 0.6 2 C py 0.0 3.8 0.0 1.3 9.6 0.0 2 C dz2 0.0 0.0 0.0 0.1 0.2 0.0 2 C dyz 0.1 0.0 0.2 0.0 0.0 0.0 3 C s 1.2 0.0 0.3 0.8 1.6 0.5 3 C pz 0.8 0.4 4.1 0.9 0.0 0.0 3 C py 0.7 0.2 0.0 0.3 0.1 0.0 3 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 3 C dyz 0.1 0.0 0.0 0.1 0.0 0.0 4 C s 1.2 0.0 0.3 0.8 1.6 0.5 4 C pz 0.8 0.4 4.1 0.9 0.0 0.0 4 C py 0.7 0.2 0.0 0.3 0.1 0.0 4 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 4 C dyz 0.1 0.0 0.0 0.1 0.0 0.0 5 C s 0.0 0.8 0.0 1.3 0.1 0.0 5 C pz 5.6 0.0 3.8 0.0 0.0 0.6 5 C py 0.0 3.8 0.0 1.3 9.6 0.0 5 C dz2 0.0 0.0 0.0 0.1 0.2 0.0 5 C dyz 0.1 0.0 0.2 0.0 0.0 0.0 6 C s 1.6 0.5 0.4 0.0 0.0 0.2 6 C pz 1.1 0.1 0.9 4.8 0.0 0.2 6 C py 0.1 3.7 0.6 0.1 6.4 6.5 6 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 6 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 7 C s 1.6 0.5 0.4 0.0 0.0 0.2 7 C pz 1.1 0.1 0.9 4.8 0.0 0.2 7 C py 0.1 3.7 0.6 0.1 6.4 6.5 7 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 7 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 8 H s 0.0 2.7 0.0 2.3 6.7 0.0 8 H py 0.0 0.1 0.0 0.1 0.1 0.0 9 C s 1.6 0.5 0.4 0.0 0.0 0.2 9 C pz 1.1 0.1 0.9 4.8 0.0 0.2 9 C py 0.1 3.7 0.6 0.1 6.4 6.5 9 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 9 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 10 C s 1.6 0.5 0.4 0.0 0.0 0.2 10 C pz 1.1 0.1 0.9 4.8 0.0 0.2 10 C py 0.1 3.7 0.6 0.1 6.4 6.5 10 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 10 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 11 H s 0.0 2.7 0.0 2.3 6.7 0.0 11 H py 0.0 0.1 0.0 0.1 0.1 0.0 12 C s 0.0 0.0 0.6 1.0 0.6 1.6 12 C pz 3.1 1.0 0.5 1.0 0.0 0.0 12 C py 0.0 1.8 0.5 0.4 0.0 0.2 12 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 12 C dyz 0.3 0.0 0.0 0.1 0.0 0.0 13 C s 0.0 0.0 0.6 1.0 0.6 1.6 13 C pz 3.1 1.0 0.5 1.0 0.0 0.0 13 C py 0.0 1.8 0.5 0.4 0.0 0.2 13 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 13 C dyz 0.3 0.0 0.0 0.1 0.0 0.0 14 H s 0.8 2.4 0.0 0.0 4.4 4.8 15 H s 0.8 2.4 0.0 0.0 4.4 4.8 16 C s 1.4 0.2 0.1 1.2 0.0 0.1 16 C pz 2.2 1.3 3.8 0.0 0.0 0.1 16 C py 0.2 2.2 0.7 2.0 1.5 5.2 16 C dz2 0.0 0.0 0.0 0.1 0.0 0.1 16 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 17 C s 1.4 0.2 0.1 1.2 0.0 0.1 17 C pz 2.2 1.3 3.8 0.0 0.0 0.1 17 C py 0.2 2.2 0.7 2.0 1.5 5.2 17 C dz2 0.0 0.0 0.0 0.1 0.0 0.1 17 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 18 C s 0.0 0.0 0.6 1.0 0.6 1.6 18 C pz 3.1 1.0 0.5 1.0 0.0 0.0 18 C py 0.0 1.8 0.5 0.4 0.0 0.2 18 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 18 C dyz 0.3 0.0 0.0 0.1 0.0 0.0 19 C s 0.0 0.0 0.6 1.0 0.6 1.6 19 C pz 3.1 1.0 0.5 1.0 0.0 0.0 19 C py 0.0 1.8 0.5 0.4 0.0 0.2 19 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 19 C dyz 0.3 0.0 0.0 0.1 0.0 0.0 20 H s 0.8 2.4 0.0 0.0 4.4 4.8 21 H s 0.8 2.4 0.0 0.0 4.4 4.8 22 C s 1.4 0.2 0.1 1.2 0.0 0.1 22 C pz 2.2 1.3 3.8 0.0 0.0 0.1 22 C py 0.2 2.2 0.7 2.0 1.5 5.2 22 C dz2 0.0 0.0 0.0 0.1 0.0 0.1 22 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 23 C s 1.4 0.2 0.1 1.2 0.0 0.1 23 C pz 2.2 1.3 3.8 0.0 0.0 0.1 23 C py 0.2 2.2 0.7 2.0 1.5 5.2 23 C dz2 0.0 0.0 0.0 0.1 0.0 0.1 23 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 24 C s 1.9 0.0 0.0 1.2 0.1 0.4 24 C pz 1.3 0.5 7.4 1.6 0.0 0.0 24 C py 1.2 4.2 0.3 0.5 0.0 0.0 24 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 25 C s 1.9 0.0 0.0 1.2 0.1 0.4 25 C pz 1.3 0.5 7.4 1.6 0.0 0.0 25 C py 1.2 4.2 0.3 0.5 0.0 0.0 25 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 26 H s 0.9 1.3 0.2 2.9 1.0 3.9 27 H s 0.9 1.3 0.2 2.9 1.0 3.9 28 H s 2.9 0.9 2.2 2.9 0.0 0.2 28 H pz 0.1 0.0 0.0 0.1 0.0 0.0 29 H s 2.9 0.9 2.2 2.9 0.0 0.2 29 H pz 0.1 0.0 0.0 0.1 0.0 0.0 30 C s 1.9 0.0 0.0 1.2 0.1 0.4 30 C pz 1.3 0.5 7.4 1.6 0.0 0.0 30 C py 1.2 4.2 0.3 0.5 0.0 0.0 30 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 31 C s 1.9 0.0 0.0 1.2 0.1 0.4 31 C pz 1.3 0.5 7.4 1.6 0.0 0.0 31 C py 1.2 4.2 0.3 0.5 0.0 0.0 31 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 32 H s 0.9 1.3 0.2 2.9 1.0 3.9 33 H s 0.9 1.3 0.2 2.9 1.0 3.9 34 H s 2.9 0.9 2.2 2.9 0.0 0.2 34 H pz 0.1 0.0 0.0 0.1 0.0 0.0 35 H s 2.9 0.9 2.2 2.9 0.0 0.2 35 H pz 0.1 0.0 0.0 0.1 0.0 0.0 48 49 50 51 52 53 -0.44370 -0.42674 -0.41932 -0.41370 -0.40591 -0.40485 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.4 0.0 0.2 0.0 0.0 0 C pz 0.1 1.4 1.6 0.4 2.3 0.2 0 C py 6.5 0.0 0.0 0.0 0.0 0.7 1 C s 0.1 0.4 0.0 0.2 0.0 0.0 1 C pz 0.1 1.4 1.6 0.4 2.3 0.2 1 C py 6.5 0.0 0.0 0.0 0.0 0.7 2 C s 0.0 0.2 0.2 0.0 0.0 0.3 2 C pz 3.3 0.0 0.0 0.1 0.0 0.0 2 C py 0.0 1.1 6.2 0.0 9.0 3.1 2 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 3 C s 0.1 0.4 0.0 0.2 0.0 0.0 3 C pz 0.1 1.4 1.6 0.4 2.3 0.2 3 C py 6.5 0.0 0.0 0.0 0.0 0.7 4 C s 0.1 0.4 0.0 0.2 0.0 0.0 4 C pz 0.1 1.4 1.6 0.4 2.3 0.2 4 C py 6.5 0.0 0.0 0.0 0.0 0.7 5 C s 0.0 0.2 0.2 0.0 0.0 0.3 5 C pz 3.3 0.0 0.0 0.1 0.0 0.0 5 C py 0.0 1.1 6.2 0.0 9.0 3.1 5 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 6 C s 0.0 0.2 0.0 0.0 0.0 0.1 6 C pz 1.4 2.2 1.3 0.1 0.0 1.3 6 C py 0.0 0.0 0.0 5.4 6.5 2.5 6 C dyz 0.0 0.1 0.0 0.0 0.0 0.0 7 C s 0.0 0.2 0.0 0.0 0.0 0.1 7 C pz 1.4 2.2 1.3 0.1 0.0 1.3 7 C py 0.0 0.0 0.0 5.4 6.5 2.5 7 C dyz 0.0 0.1 0.0 0.0 0.0 0.0 8 H s 0.0 0.2 2.8 0.0 5.0 2.8 8 H py 0.0 0.0 0.0 0.0 0.1 0.1 9 C s 0.0 0.2 0.0 0.0 0.0 0.1 9 C pz 1.4 2.2 1.3 0.1 0.0 1.3 9 C py 0.0 0.0 0.0 5.4 6.5 2.5 9 C dyz 0.0 0.1 0.0 0.0 0.0 0.0 10 C s 0.0 0.2 0.0 0.0 0.0 0.1 10 C pz 1.4 2.2 1.3 0.1 0.0 1.3 10 C py 0.0 0.0 0.0 5.4 6.5 2.5 10 C dyz 0.0 0.1 0.0 0.0 0.0 0.0 11 H s 0.0 0.2 2.8 0.0 5.0 2.8 11 H py 0.0 0.0 0.0 0.0 0.1 0.1 12 C s 0.2 0.0 0.1 0.0 0.0 0.1 12 C pz 0.0 5.2 1.4 2.1 1.0 0.7 12 C py 5.8 0.1 0.1 0.0 0.0 4.7 13 C s 0.2 0.0 0.1 0.0 0.0 0.1 13 C pz 0.0 5.2 1.4 2.1 1.0 0.7 13 C py 5.8 0.1 0.1 0.0 0.0 4.7 14 H s 0.0 0.1 0.0 3.1 3.7 1.9 15 H s 0.0 0.1 0.0 3.1 3.7 1.9 16 C s 0.0 0.0 0.2 0.0 0.0 0.0 16 C pz 1.4 6.0 0.0 0.0 0.0 0.6 16 C py 0.3 0.2 7.3 7.5 2.3 0.2 16 C dyz 0.0 0.2 0.0 0.0 0.0 0.1 17 C s 0.0 0.0 0.2 0.0 0.0 0.0 17 C pz 1.4 6.0 0.0 0.0 0.0 0.6 17 C py 0.3 0.2 7.3 7.5 2.3 0.2 17 C dyz 0.0 0.2 0.0 0.0 0.0 0.1 18 C s 0.2 0.0 0.1 0.0 0.0 0.1 18 C pz 0.0 5.2 1.4 2.1 1.0 0.7 18 C py 5.8 0.1 0.1 0.0 0.0 4.7 19 C s 0.2 0.0 0.1 0.0 0.0 0.1 19 C pz 0.0 5.2 1.4 2.1 1.0 0.7 19 C py 5.8 0.1 0.1 0.0 0.0 4.7 20 H s 0.0 0.1 0.0 3.1 3.7 1.9 21 H s 0.0 0.1 0.0 3.1 3.7 1.9 22 C s 0.0 0.0 0.2 0.0 0.0 0.0 22 C pz 1.4 6.0 0.0 0.0 0.0 0.6 22 C py 0.3 0.2 7.3 7.5 2.3 0.2 22 C dyz 0.0 0.2 0.0 0.0 0.0 0.1 23 C s 0.0 0.0 0.2 0.0 0.0 0.0 23 C pz 1.4 6.0 0.0 0.0 0.0 0.6 23 C py 0.3 0.2 7.3 7.5 2.3 0.2 23 C dyz 0.0 0.2 0.0 0.0 0.0 0.1 24 C s 0.0 0.1 0.0 0.1 0.1 0.1 24 C pz 0.5 5.5 2.9 1.3 0.2 0.6 24 C py 5.1 0.7 0.1 0.0 0.0 5.5 25 C s 0.0 0.1 0.0 0.1 0.1 0.1 25 C pz 0.5 5.5 2.9 1.3 0.2 0.6 25 C py 5.1 0.7 0.1 0.0 0.0 5.5 26 H s 0.2 0.2 3.4 4.1 1.3 0.1 27 H s 0.2 0.2 3.4 4.1 1.3 0.1 28 H s 1.3 1.2 1.3 0.3 0.0 1.7 29 H s 1.3 1.2 1.3 0.3 0.0 1.7 30 C s 0.0 0.1 0.0 0.1 0.1 0.1 30 C pz 0.5 5.5 2.9 1.3 0.2 0.6 30 C py 5.1 0.7 0.1 0.0 0.0 5.5 31 C s 0.0 0.1 0.0 0.1 0.1 0.1 31 C pz 0.5 5.5 2.9 1.3 0.2 0.6 31 C py 5.1 0.7 0.1 0.0 0.0 5.5 32 H s 0.2 0.2 3.4 4.1 1.3 0.1 33 H s 0.2 0.2 3.4 4.1 1.3 0.1 34 H s 1.3 1.2 1.3 0.3 0.0 1.7 35 H s 1.3 1.2 1.3 0.3 0.0 1.7 54 55 56 57 58 59 -0.40359 -0.39309 -0.39051 -0.38560 -0.37076 -0.35681 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.0 6.7 4.0 0.0 0.0 0.0 0 C px 9.5 0.0 0.0 2.4 0.0 5.1 0 C py 0.0 0.1 0.1 0.0 4.8 0.0 0 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 0 C dyz 0.0 0.0 0.3 0.0 0.0 0.0 1 C pz 0.0 6.7 4.0 0.0 0.0 0.0 1 C px 9.5 0.0 0.0 2.4 0.0 5.1 1 C py 0.0 0.1 0.1 0.0 4.8 0.0 1 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 1 C dyz 0.0 0.0 0.3 0.0 0.0 0.0 2 C pz 0.0 4.3 5.9 0.0 2.3 0.0 2 C px 6.3 0.0 0.0 0.0 0.0 5.7 2 C dyz 0.0 0.3 0.1 0.0 0.0 0.0 3 C pz 0.0 6.7 4.0 0.0 0.0 0.0 3 C px 9.5 0.0 0.0 2.4 0.0 5.1 3 C py 0.0 0.1 0.1 0.0 4.8 0.0 3 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 3 C dyz 0.0 0.0 0.3 0.0 0.0 0.0 4 C pz 0.0 6.7 4.0 0.0 0.0 0.0 4 C px 9.5 0.0 0.0 2.4 0.0 5.1 4 C py 0.0 0.1 0.1 0.0 4.8 0.0 4 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 4 C dyz 0.0 0.0 0.3 0.0 0.0 0.0 5 C pz 0.0 4.3 5.9 0.0 2.3 0.0 5 C px 6.3 0.0 0.0 0.0 0.0 5.7 5 C dyz 0.0 0.3 0.1 0.0 0.0 0.0 6 C s 0.0 0.0 0.6 0.0 0.1 0.0 6 C pz 0.0 5.1 1.1 0.0 0.0 0.0 6 C px 4.7 0.0 0.0 4.6 0.0 0.0 6 C py 0.0 0.1 1.2 0.0 3.2 0.0 6 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 6 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 7 C s 0.0 0.0 0.6 0.0 0.1 0.0 7 C pz 0.0 5.1 1.1 0.0 0.0 0.0 7 C px 4.7 0.0 0.0 4.6 0.0 0.0 7 C py 0.0 0.1 1.2 0.0 3.2 0.0 7 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 7 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 9 C s 0.0 0.0 0.6 0.0 0.1 0.0 9 C pz 0.0 5.1 1.1 0.0 0.0 0.0 9 C px 4.7 0.0 0.0 4.6 0.0 0.0 9 C py 0.0 0.1 1.2 0.0 3.2 0.0 9 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 9 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 10 C s 0.0 0.0 0.6 0.0 0.1 0.0 10 C pz 0.0 5.1 1.1 0.0 0.0 0.0 10 C px 4.7 0.0 0.0 4.6 0.0 0.0 10 C py 0.0 0.1 1.2 0.0 3.2 0.0 10 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 10 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 12 C s 0.0 0.0 0.2 0.0 0.0 0.0 12 C pz 0.0 4.2 0.2 0.0 0.8 0.0 12 C px 5.1 0.0 0.0 10.0 0.0 4.4 12 C py 0.0 0.1 0.4 0.0 0.3 0.0 13 C s 0.0 0.0 0.2 0.0 0.0 0.0 13 C pz 0.0 4.2 0.2 0.0 0.8 0.0 13 C px 5.1 0.0 0.0 10.0 0.0 4.4 13 C py 0.0 0.1 0.4 0.0 0.3 0.0 14 H s 0.0 0.0 0.2 0.0 2.9 0.0 15 H s 0.0 0.0 0.2 0.0 2.9 0.0 16 C s 0.0 0.1 0.4 0.0 0.1 0.0 16 C pz 0.0 2.7 2.2 0.0 0.3 0.0 16 C px 1.6 0.0 0.0 4.6 0.0 5.8 16 C py 0.0 0.1 0.2 0.0 1.6 0.0 16 C dyz 0.0 0.1 0.1 0.0 0.0 0.0 17 C s 0.0 0.1 0.4 0.0 0.1 0.0 17 C pz 0.0 2.7 2.2 0.0 0.3 0.0 17 C px 1.6 0.0 0.0 4.6 0.0 5.8 17 C py 0.0 0.1 0.2 0.0 1.6 0.0 17 C dyz 0.0 0.1 0.1 0.0 0.0 0.0 18 C s 0.0 0.0 0.2 0.0 0.0 0.0 18 C pz 0.0 4.2 0.2 0.0 0.8 0.0 18 C px 5.1 0.0 0.0 10.0 0.0 4.4 18 C py 0.0 0.1 0.4 0.0 0.3 0.0 19 C s 0.0 0.0 0.2 0.0 0.0 0.0 19 C pz 0.0 4.2 0.2 0.0 0.8 0.0 19 C px 5.1 0.0 0.0 10.0 0.0 4.4 19 C py 0.0 0.1 0.4 0.0 0.3 0.0 20 H s 0.0 0.0 0.2 0.0 2.9 0.0 21 H s 0.0 0.0 0.2 0.0 2.9 0.0 22 C s 0.0 0.1 0.4 0.0 0.1 0.0 22 C pz 0.0 2.7 2.2 0.0 0.3 0.0 22 C px 1.6 0.0 0.0 4.6 0.0 5.8 22 C py 0.0 0.1 0.2 0.0 1.6 0.0 22 C dyz 0.0 0.1 0.1 0.0 0.0 0.0 23 C s 0.0 0.1 0.4 0.0 0.1 0.0 23 C pz 0.0 2.7 2.2 0.0 0.3 0.0 23 C px 1.6 0.0 0.0 4.6 0.0 5.8 23 C py 0.0 0.1 0.2 0.0 1.6 0.0 23 C dyz 0.0 0.1 0.1 0.0 0.0 0.0 24 C s 0.0 0.1 0.1 0.0 0.0 0.0 24 C pz 0.0 2.1 5.5 0.0 0.2 0.0 24 C px 0.8 0.0 0.0 3.1 0.0 6.4 24 C py 0.0 0.3 0.1 0.0 5.6 0.0 24 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 24 C dyz 0.0 0.0 0.4 0.0 0.0 0.0 25 C s 0.0 0.1 0.1 0.0 0.0 0.0 25 C pz 0.0 2.1 5.5 0.0 0.2 0.0 25 C px 0.8 0.0 0.0 3.1 0.0 6.4 25 C py 0.0 0.3 0.1 0.0 5.6 0.0 25 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 25 C dyz 0.0 0.0 0.4 0.0 0.0 0.0 26 H s 0.0 0.2 0.0 0.0 1.5 0.0 27 H s 0.0 0.2 0.0 0.0 1.5 0.0 28 H s 0.0 0.5 4.4 0.0 1.5 0.0 29 H s 0.0 0.5 4.4 0.0 1.5 0.0 30 C s 0.0 0.1 0.1 0.0 0.0 0.0 30 C pz 0.0 2.1 5.5 0.0 0.2 0.0 30 C px 0.8 0.0 0.0 3.1 0.0 6.4 30 C py 0.0 0.3 0.1 0.0 5.6 0.0 30 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 30 C dyz 0.0 0.0 0.4 0.0 0.0 0.0 31 C s 0.0 0.1 0.1 0.0 0.0 0.0 31 C pz 0.0 2.1 5.5 0.0 0.2 0.0 31 C px 0.8 0.0 0.0 3.1 0.0 6.4 31 C py 0.0 0.3 0.1 0.0 5.6 0.0 31 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 31 C dyz 0.0 0.0 0.4 0.0 0.0 0.0 32 H s 0.0 0.2 0.0 0.0 1.5 0.0 33 H s 0.0 0.2 0.0 0.0 1.5 0.0 34 H s 0.0 0.5 4.4 0.0 1.5 0.0 35 H s 0.0 0.5 4.4 0.0 1.5 0.0 60 61 62 63 64 65 -0.34971 -0.34435 -0.32733 -0.32569 -0.32006 -0.31830 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.0 0.0 0.0 0.0 0.0 0 C pz 0.6 0.1 0.1 4.3 0.0 0.0 0 C px 0.0 0.0 0.0 0.0 0.0 7.3 0 C py 0.2 4.3 1.4 0.0 5.9 0.0 0 C dz2 0.0 0.2 0.0 0.0 0.2 0.0 0 C dyz 0.1 0.0 0.0 0.4 0.0 0.0 1 C s 0.1 0.0 0.0 0.0 0.0 0.0 1 C pz 0.6 0.1 0.1 4.3 0.0 0.0 1 C px 0.0 0.0 0.0 0.0 0.0 7.3 1 C py 0.2 4.3 1.4 0.0 5.9 0.0 1 C dz2 0.0 0.2 0.0 0.0 0.2 0.0 1 C dyz 0.1 0.0 0.0 0.4 0.0 0.0 2 C s 0.3 0.0 0.0 0.0 0.2 0.0 2 C pz 0.0 0.0 0.4 5.5 0.0 0.0 2 C py 0.2 3.8 0.0 0.0 2.8 0.0 2 C dz2 0.0 0.3 0.0 0.0 0.4 0.0 2 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 2 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 2 C dx2y2 0.0 0.1 0.0 0.0 0.2 0.0 3 C s 0.1 0.0 0.0 0.0 0.0 0.0 3 C pz 0.6 0.1 0.1 4.3 0.0 0.0 3 C px 0.0 0.0 0.0 0.0 0.0 7.3 3 C py 0.2 4.3 1.4 0.0 5.9 0.0 3 C dz2 0.0 0.2 0.0 0.0 0.2 0.0 3 C dyz 0.1 0.0 0.0 0.4 0.0 0.0 4 C s 0.1 0.0 0.0 0.0 0.0 0.0 4 C pz 0.6 0.1 0.1 4.3 0.0 0.0 4 C px 0.0 0.0 0.0 0.0 0.0 7.3 4 C py 0.2 4.3 1.4 0.0 5.9 0.0 4 C dz2 0.0 0.2 0.0 0.0 0.2 0.0 4 C dyz 0.1 0.0 0.0 0.4 0.0 0.0 5 C s 0.3 0.0 0.0 0.0 0.2 0.0 5 C pz 0.0 0.0 0.4 5.5 0.0 0.0 5 C py 0.2 3.8 0.0 0.0 2.8 0.0 5 C dz2 0.0 0.3 0.0 0.0 0.4 0.0 5 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 5 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 5 C dx2y2 0.0 0.1 0.0 0.0 0.2 0.0 6 C s 0.2 0.0 0.1 0.0 0.2 0.0 6 C pz 2.5 1.0 0.1 5.0 0.1 0.0 6 C px 0.0 0.0 0.0 0.0 0.0 4.0 6 C py 0.1 0.1 2.0 0.0 2.4 0.0 6 C dz2 0.0 0.0 0.2 0.0 0.3 0.0 6 C dyz 0.1 0.0 0.0 0.1 0.0 0.0 6 C dx2y2 0.0 0.0 0.1 0.0 0.1 0.0 7 C s 0.2 0.0 0.1 0.0 0.2 0.0 7 C pz 2.5 1.0 0.1 5.0 0.1 0.0 7 C px 0.0 0.0 0.0 0.0 0.0 4.0 7 C py 0.1 0.1 2.0 0.0 2.4 0.0 7 C dz2 0.0 0.0 0.2 0.0 0.3 0.0 7 C dyz 0.1 0.0 0.0 0.1 0.0 0.0 7 C dx2y2 0.0 0.0 0.1 0.0 0.1 0.0 8 H s 0.0 3.9 0.0 0.0 3.6 0.0 9 C s 0.2 0.0 0.1 0.0 0.2 0.0 9 C pz 2.5 1.0 0.1 5.0 0.1 0.0 9 C px 0.0 0.0 0.0 0.0 0.0 4.0 9 C py 0.1 0.1 2.0 0.0 2.4 0.0 9 C dz2 0.0 0.0 0.2 0.0 0.3 0.0 9 C dyz 0.1 0.0 0.0 0.1 0.0 0.0 9 C dx2y2 0.0 0.0 0.1 0.0 0.1 0.0 10 C s 0.2 0.0 0.1 0.0 0.2 0.0 10 C pz 2.5 1.0 0.1 5.0 0.1 0.0 10 C px 0.0 0.0 0.0 0.0 0.0 4.0 10 C py 0.1 0.1 2.0 0.0 2.4 0.0 10 C dz2 0.0 0.0 0.2 0.0 0.3 0.0 10 C dyz 0.1 0.0 0.0 0.1 0.0 0.0 10 C dx2y2 0.0 0.0 0.1 0.0 0.1 0.0 11 H s 0.0 3.9 0.0 0.0 3.6 0.0 12 C pz 4.1 0.2 0.1 3.6 0.0 0.0 12 C px 0.0 0.0 0.0 0.0 0.0 0.1 12 C py 0.1 2.0 6.7 0.0 4.1 0.0 12 C dz2 0.0 0.0 0.2 0.0 0.2 0.0 12 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 12 C dyz 0.4 0.0 0.0 0.4 0.0 0.0 13 C pz 4.1 0.2 0.1 3.6 0.0 0.0 13 C px 0.0 0.0 0.0 0.0 0.0 0.1 13 C py 0.1 2.0 6.7 0.0 4.1 0.0 13 C dz2 0.0 0.0 0.2 0.0 0.2 0.0 13 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 13 C dyz 0.4 0.0 0.0 0.4 0.0 0.0 14 H s 0.0 0.1 2.5 0.0 3.0 0.0 15 H s 0.0 0.1 2.5 0.0 3.0 0.0 16 C pz 5.9 0.0 0.2 3.6 0.2 0.0 16 C px 0.0 0.0 0.0 0.0 0.0 3.7 16 C py 0.0 3.0 3.0 0.1 1.3 0.0 16 C dz2 0.0 0.2 0.3 0.0 0.1 0.0 16 C dyz 0.2 0.0 0.0 0.1 0.0 0.0 16 C dx2y2 0.0 0.1 0.1 0.0 0.1 0.0 17 C pz 5.9 0.0 0.2 3.6 0.2 0.0 17 C px 0.0 0.0 0.0 0.0 0.0 3.7 17 C py 0.0 3.0 3.0 0.1 1.3 0.0 17 C dz2 0.0 0.2 0.3 0.0 0.1 0.0 17 C dyz 0.2 0.0 0.0 0.1 0.0 0.0 17 C dx2y2 0.0 0.1 0.1 0.0 0.1 0.0 18 C pz 4.1 0.2 0.1 3.6 0.0 0.0 18 C px 0.0 0.0 0.0 0.0 0.0 0.1 18 C py 0.1 2.0 6.7 0.0 4.1 0.0 18 C dz2 0.0 0.0 0.2 0.0 0.2 0.0 18 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 18 C dyz 0.4 0.0 0.0 0.4 0.0 0.0 19 C pz 4.1 0.2 0.1 3.6 0.0 0.0 19 C px 0.0 0.0 0.0 0.0 0.0 0.1 19 C py 0.1 2.0 6.7 0.0 4.1 0.0 19 C dz2 0.0 0.0 0.2 0.0 0.2 0.0 19 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 19 C dyz 0.4 0.0 0.0 0.4 0.0 0.0 20 H s 0.0 0.1 2.5 0.0 3.0 0.0 21 H s 0.0 0.1 2.5 0.0 3.0 0.0 22 C pz 5.9 0.0 0.2 3.6 0.2 0.0 22 C px 0.0 0.0 0.0 0.0 0.0 3.7 22 C py 0.0 3.0 3.0 0.1 1.3 0.0 22 C dz2 0.0 0.2 0.3 0.0 0.1 0.0 22 C dyz 0.2 0.0 0.0 0.1 0.0 0.0 22 C dx2y2 0.0 0.1 0.1 0.0 0.1 0.0 23 C pz 5.9 0.0 0.2 3.6 0.2 0.0 23 C px 0.0 0.0 0.0 0.0 0.0 3.7 23 C py 0.0 3.0 3.0 0.1 1.3 0.0 23 C dz2 0.0 0.2 0.3 0.0 0.1 0.0 23 C dyz 0.2 0.0 0.0 0.1 0.0 0.0 23 C dx2y2 0.0 0.1 0.1 0.0 0.1 0.0 24 C pz 5.3 0.1 0.0 2.3 0.0 0.0 24 C px 0.0 0.0 0.0 0.0 0.0 9.4 24 C py 0.1 4.6 3.0 0.0 1.0 0.0 24 C dz2 0.0 0.2 0.1 0.0 0.1 0.0 24 C dyz 0.4 0.0 0.0 0.2 0.0 0.0 25 C pz 5.3 0.1 0.0 2.3 0.0 0.0 25 C px 0.0 0.0 0.0 0.0 0.0 9.4 25 C py 0.1 4.6 3.0 0.0 1.0 0.0 25 C dz2 0.0 0.2 0.1 0.0 0.1 0.0 25 C dyz 0.4 0.0 0.0 0.2 0.0 0.0 26 H s 0.0 3.1 3.3 0.0 1.5 0.0 27 H s 0.0 3.1 3.3 0.0 1.5 0.0 28 H s 4.1 1.2 0.9 1.7 0.4 0.0 29 H s 4.1 1.2 0.9 1.7 0.4 0.0 30 C pz 5.3 0.1 0.0 2.3 0.0 0.0 30 C px 0.0 0.0 0.0 0.0 0.0 9.4 30 C py 0.1 4.6 3.0 0.0 1.0 0.0 30 C dz2 0.0 0.2 0.1 0.0 0.1 0.0 30 C dyz 0.4 0.0 0.0 0.2 0.0 0.0 31 C pz 5.3 0.1 0.0 2.3 0.0 0.0 31 C px 0.0 0.0 0.0 0.0 0.0 9.4 31 C py 0.1 4.6 3.0 0.0 1.0 0.0 31 C dz2 0.0 0.2 0.1 0.0 0.1 0.0 31 C dyz 0.4 0.0 0.0 0.2 0.0 0.0 32 H s 0.0 3.1 3.3 0.0 1.5 0.0 33 H s 0.0 3.1 3.3 0.0 1.5 0.0 34 H s 4.1 1.2 0.9 1.7 0.4 0.0 35 H s 4.1 1.2 0.9 1.7 0.4 0.0 66 67 68 69 70 71 -0.30365 -0.28402 -0.27254 -0.25333 -0.23304 -0.21257 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C px 5.6 1.5 1.1 2.6 9.4 3.3 0 C dxz 0.0 0.0 0.1 0.1 0.0 0.1 0 C dxy 0.2 0.1 0.0 0.1 0.1 0.1 1 C px 5.6 1.5 1.1 2.6 9.4 3.3 1 C dxz 0.0 0.0 0.1 0.1 0.0 0.1 1 C dxy 0.2 0.1 0.0 0.1 0.1 0.1 2 C px 10.8 0.0 3.8 10.3 0.0 0.0 2 C dxz 0.0 0.0 0.0 0.0 0.3 0.1 3 C px 5.6 1.5 1.1 2.6 9.4 3.3 3 C dxz 0.0 0.0 0.1 0.1 0.0 0.1 3 C dxy 0.2 0.1 0.0 0.1 0.1 0.1 4 C px 5.6 1.5 1.1 2.6 9.4 3.3 4 C dxz 0.0 0.0 0.1 0.1 0.0 0.1 4 C dxy 0.2 0.1 0.0 0.1 0.1 0.1 5 C px 10.8 0.0 3.8 10.3 0.0 0.0 5 C dxz 0.0 0.0 0.0 0.0 0.3 0.1 6 C px 7.9 8.2 2.7 0.0 0.0 8.0 6 C dxz 0.0 0.0 0.1 0.1 0.3 0.0 7 C px 7.9 8.2 2.7 0.0 0.0 8.0 7 C dxz 0.0 0.0 0.1 0.1 0.3 0.0 9 C px 7.9 8.2 2.7 0.0 0.0 8.0 9 C dxz 0.0 0.0 0.1 0.1 0.3 0.0 10 C px 7.9 8.2 2.7 0.0 0.0 8.0 10 C dxz 0.0 0.0 0.1 0.1 0.3 0.0 12 C px 2.8 5.6 7.2 2.6 8.3 0.0 12 C dxz 0.0 0.0 0.1 0.1 0.0 0.2 12 C dxy 0.1 0.2 0.0 0.1 0.1 0.0 13 C px 2.8 5.6 7.2 2.6 8.3 0.0 13 C dxz 0.0 0.0 0.1 0.1 0.0 0.2 13 C dxy 0.1 0.2 0.0 0.1 0.1 0.0 16 C px 2.4 7.6 0.7 10.8 0.0 8.6 16 C dxz 0.0 0.0 0.2 0.0 0.2 0.0 17 C px 2.4 7.6 0.7 10.8 0.0 8.6 17 C dxz 0.0 0.0 0.2 0.0 0.2 0.0 18 C px 2.8 5.6 7.2 2.6 8.3 0.0 18 C dxz 0.0 0.0 0.1 0.1 0.0 0.2 18 C dxy 0.1 0.2 0.0 0.1 0.1 0.0 19 C px 2.8 5.6 7.2 2.6 8.3 0.0 19 C dxz 0.0 0.0 0.1 0.1 0.0 0.2 19 C dxy 0.1 0.2 0.0 0.1 0.1 0.0 22 C px 2.4 7.6 0.7 10.8 0.0 8.6 22 C dxz 0.0 0.0 0.2 0.0 0.2 0.0 23 C px 2.4 7.6 0.7 10.8 0.0 8.6 23 C dxz 0.0 0.0 0.2 0.0 0.2 0.0 24 C px 0.4 1.5 10.7 3.1 6.3 4.1 24 C dxy 0.0 0.1 0.1 0.1 0.1 0.1 25 C px 0.4 1.5 10.7 3.1 6.3 4.1 25 C dxy 0.0 0.1 0.1 0.1 0.1 0.1 30 C px 0.4 1.5 10.7 3.1 6.3 4.1 30 C dxy 0.0 0.1 0.1 0.1 0.1 0.1 31 C px 0.4 1.5 10.7 3.1 6.3 4.1 31 C dxy 0.0 0.1 0.1 0.1 0.1 0.1 72 73 74 75 76 77 -0.16461 -0.08457 -0.03077 -0.00971 0.01390 0.03753 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C px 0.3 0.3 3.4 8.8 2.5 1.0 0 C dxz 0.4 0.6 0.1 0.0 0.2 0.2 0 C dxy 0.0 0.0 0.2 0.2 0.2 0.0 1 C px 0.3 0.3 3.4 8.8 2.5 1.0 1 C dxz 0.4 0.6 0.1 0.0 0.2 0.2 1 C dxy 0.0 0.0 0.2 0.2 0.2 0.0 2 C px 12.4 11.8 0.0 0.0 9.3 3.4 2 C dxz 0.0 0.0 0.2 0.6 0.0 0.0 3 C px 0.3 0.3 3.4 8.8 2.5 1.0 3 C dxz 0.4 0.6 0.1 0.0 0.2 0.2 3 C dxy 0.0 0.0 0.2 0.2 0.2 0.0 4 C px 0.3 0.3 3.4 8.8 2.5 1.0 4 C dxz 0.4 0.6 0.1 0.0 0.2 0.2 4 C dxy 0.0 0.0 0.2 0.2 0.2 0.0 5 C px 12.4 11.8 0.0 0.0 9.3 3.4 5 C dxz 0.0 0.0 0.2 0.6 0.0 0.0 6 C px 9.3 8.9 7.3 0.0 0.0 2.5 6 C dxz 0.0 0.0 0.0 0.6 0.1 0.3 7 C px 9.3 8.9 7.3 0.0 0.0 2.5 7 C dxz 0.0 0.0 0.0 0.6 0.1 0.3 8 H px 0.1 0.2 0.0 0.0 0.2 0.1 9 C px 9.3 8.9 7.3 0.0 0.0 2.5 9 C dxz 0.0 0.0 0.0 0.6 0.1 0.3 10 C px 9.3 8.9 7.3 0.0 0.0 2.5 10 C dxz 0.0 0.0 0.0 0.6 0.1 0.3 11 H px 0.1 0.2 0.0 0.0 0.2 0.1 12 C px 1.8 1.8 0.0 7.8 2.9 6.6 12 C dxz 0.2 0.3 0.5 0.0 0.1 0.1 12 C dxy 0.1 0.0 0.0 0.2 0.2 0.1 13 C px 1.8 1.8 0.0 7.8 2.9 6.6 13 C dxz 0.2 0.3 0.5 0.0 0.1 0.1 13 C dxy 0.1 0.0 0.0 0.2 0.2 0.1 14 H px 0.1 0.1 0.1 0.0 0.0 0.1 15 H px 0.1 0.1 0.1 0.0 0.0 0.1 16 C px 3.2 3.4 8.6 0.0 10.1 0.8 16 C dxz 0.1 0.1 0.1 0.5 0.0 0.7 17 C px 3.2 3.4 8.6 0.0 10.1 0.8 17 C dxz 0.1 0.1 0.1 0.5 0.0 0.7 18 C px 1.8 1.8 0.0 7.8 2.9 6.6 18 C dxz 0.2 0.3 0.5 0.0 0.1 0.1 18 C dxy 0.1 0.0 0.0 0.2 0.2 0.1 19 C px 1.8 1.8 0.0 7.8 2.9 6.6 19 C dxz 0.2 0.3 0.5 0.0 0.1 0.1 19 C dxy 0.1 0.0 0.0 0.2 0.2 0.1 20 H px 0.1 0.1 0.1 0.0 0.0 0.1 21 H px 0.1 0.1 0.1 0.0 0.0 0.1 22 C px 3.2 3.4 8.6 0.0 10.1 0.8 22 C dxz 0.1 0.1 0.1 0.5 0.0 0.7 23 C px 3.2 3.4 8.6 0.0 10.1 0.8 23 C dxz 0.1 0.1 0.1 0.5 0.0 0.7 24 C px 3.0 3.1 4.0 6.3 2.8 10.4 24 C dxz 0.0 0.1 0.2 0.0 0.2 0.0 24 C dxy 0.1 0.1 0.2 0.1 0.3 0.2 25 C px 3.0 3.1 4.0 6.3 2.8 10.4 25 C dxz 0.0 0.1 0.2 0.0 0.2 0.0 25 C dxy 0.1 0.1 0.2 0.1 0.3 0.2 26 H px 0.0 0.0 0.2 0.0 0.3 0.0 27 H px 0.0 0.0 0.2 0.0 0.3 0.0 28 H px 0.0 0.1 0.1 0.1 0.1 0.3 29 H px 0.0 0.1 0.1 0.1 0.1 0.3 30 C px 3.0 3.1 4.0 6.3 2.8 10.4 30 C dxz 0.0 0.1 0.2 0.0 0.2 0.0 30 C dxy 0.1 0.1 0.2 0.1 0.3 0.2 31 C px 3.0 3.1 4.0 6.3 2.8 10.4 31 C dxz 0.0 0.1 0.2 0.0 0.2 0.0 31 C dxy 0.1 0.1 0.2 0.1 0.3 0.2 32 H px 0.0 0.0 0.2 0.0 0.3 0.0 33 H px 0.0 0.0 0.2 0.0 0.3 0.0 34 H px 0.0 0.1 0.1 0.1 0.1 0.3 35 H px 0.0 0.1 0.1 0.1 0.1 0.3 78 79 80 81 82 83 0.04180 0.05313 0.10081 0.10385 0.10428 0.10601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.0 0.2 0 C px 1.6 5.6 7.0 0.0 0.0 0.0 0 C py 0.0 0.0 0.0 0.0 0.0 0.8 0 C dz2 0.0 0.0 0.0 0.1 0.0 0.3 0 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 0 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 0 C dxy 0.2 0.8 0.1 0.0 0.0 0.0 1 C s 0.0 0.0 0.0 0.0 0.0 0.2 1 C px 1.6 5.6 7.0 0.0 0.0 0.0 1 C py 0.0 0.0 0.0 0.0 0.0 0.8 1 C dz2 0.0 0.0 0.0 0.1 0.0 0.3 1 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 1 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 1 C dxy 0.2 0.8 0.1 0.0 0.0 0.0 2 C s 0.0 0.0 0.0 0.1 0.0 0.9 2 C pz 0.0 0.0 0.0 0.0 0.1 0.0 2 C px 0.0 10.0 0.0 0.0 0.0 0.0 2 C py 0.0 0.0 0.0 0.1 0.0 3.0 2 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 2 C dxz 0.1 0.0 0.7 0.0 0.0 0.0 2 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 2 C dxy 0.0 0.3 0.0 0.0 0.0 0.0 3 C s 0.0 0.0 0.0 0.0 0.0 0.2 3 C px 1.6 5.6 7.0 0.0 0.0 0.0 3 C py 0.0 0.0 0.0 0.0 0.0 0.8 3 C dz2 0.0 0.0 0.0 0.1 0.0 0.3 3 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 3 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 3 C dxy 0.2 0.8 0.1 0.0 0.0 0.0 4 C s 0.0 0.0 0.0 0.0 0.0 0.2 4 C px 1.6 5.6 7.0 0.0 0.0 0.0 4 C py 0.0 0.0 0.0 0.0 0.0 0.8 4 C dz2 0.0 0.0 0.0 0.1 0.0 0.3 4 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 4 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 4 C dxy 0.2 0.8 0.1 0.0 0.0 0.0 5 C s 0.0 0.0 0.0 0.1 0.0 0.9 5 C pz 0.0 0.0 0.0 0.0 0.1 0.0 5 C px 0.0 10.0 0.0 0.0 0.0 0.0 5 C py 0.0 0.0 0.0 0.1 0.0 3.0 5 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 5 C dxz 0.1 0.0 0.7 0.0 0.0 0.0 5 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 5 C dxy 0.0 0.3 0.0 0.0 0.0 0.0 6 C s 0.0 0.0 0.0 0.0 0.1 0.6 6 C pz 0.0 0.0 0.0 0.1 0.1 0.0 6 C px 7.7 7.1 3.6 0.0 0.0 0.0 6 C py 0.0 0.0 0.0 0.5 0.5 2.3 6 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 6 C dxz 0.0 0.0 0.1 0.0 0.0 0.0 6 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 6 C dxy 0.2 0.2 0.0 0.0 0.0 0.0 7 C s 0.0 0.0 0.0 0.0 0.1 0.6 7 C pz 0.0 0.0 0.0 0.1 0.1 0.0 7 C px 7.7 7.1 3.6 0.0 0.0 0.0 7 C py 0.0 0.0 0.0 0.5 0.5 2.3 7 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 7 C dxz 0.0 0.0 0.1 0.0 0.0 0.0 7 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 7 C dxy 0.2 0.2 0.0 0.0 0.0 0.0 8 H s 0.0 0.0 0.0 0.0 0.0 9.1 8 H px 0.0 0.4 0.0 0.0 0.0 0.0 8 H py 0.0 0.0 0.0 0.0 0.0 1.5 9 C s 0.0 0.0 0.0 0.0 0.1 0.6 9 C pz 0.0 0.0 0.0 0.1 0.1 0.0 9 C px 7.7 7.1 3.6 0.0 0.0 0.0 9 C py 0.0 0.0 0.0 0.5 0.5 2.3 9 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 9 C dxz 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 0.2 9 C dxy 0.2 0.2 0.0 0.0 0.0 0.0 10 C s 0.0 0.0 0.0 0.0 0.1 0.6 10 C pz 0.0 0.0 0.0 0.1 0.1 0.0 10 C px 7.7 7.1 3.6 0.0 0.0 0.0 10 C py 0.0 0.0 0.0 0.5 0.5 2.3 10 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 10 C dxz 0.0 0.0 0.1 0.0 0.0 0.0 10 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 10 C dxy 0.2 0.2 0.0 0.0 0.0 0.0 11 H s 0.0 0.0 0.0 0.0 0.0 9.1 11 H px 0.0 0.4 0.0 0.0 0.0 0.0 11 H py 0.0 0.0 0.0 0.0 0.0 1.5 12 C s 0.0 0.0 0.0 0.3 0.3 0.1 12 C px 5.7 2.7 0.1 0.0 0.0 0.0 12 C py 0.0 0.0 0.0 0.1 0.1 0.4 12 C dz2 0.0 0.0 0.0 0.2 0.2 0.2 12 C dxz 0.0 0.0 0.3 0.0 0.0 0.0 12 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 12 C dxy 0.7 0.4 0.0 0.0 0.0 0.0 13 C s 0.0 0.0 0.0 0.3 0.3 0.1 13 C px 5.7 2.7 0.1 0.0 0.0 0.0 13 C py 0.0 0.0 0.0 0.1 0.1 0.4 13 C dz2 0.0 0.0 0.0 0.2 0.2 0.2 13 C dxz 0.0 0.0 0.3 0.0 0.0 0.0 13 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 13 C dxy 0.7 0.4 0.0 0.0 0.0 0.0 14 H s 0.0 0.0 0.0 0.8 1.0 6.7 14 H px 0.2 0.3 0.1 0.0 0.0 0.0 14 H py 0.0 0.0 0.0 0.1 0.2 1.1 15 H s 0.0 0.0 0.0 0.8 1.0 6.7 15 H px 0.2 0.3 0.1 0.0 0.0 0.0 15 H py 0.0 0.0 0.0 0.1 0.2 1.1 16 C s 0.0 0.0 0.0 0.9 0.9 0.2 16 C px 6.7 1.9 3.7 0.0 0.0 0.0 16 C py 0.0 0.0 0.0 1.4 1.4 0.8 16 C dz2 0.0 0.0 0.0 0.3 0.2 0.1 16 C dxz 0.0 0.0 0.3 0.0 0.0 0.0 16 C dx2y2 0.0 0.0 0.0 0.3 0.3 0.1 16 C dxy 0.1 0.1 0.1 0.0 0.0 0.0 17 C s 0.0 0.0 0.0 0.9 0.9 0.2 17 C px 6.7 1.9 3.7 0.0 0.0 0.0 17 C py 0.0 0.0 0.0 1.4 1.4 0.8 17 C dz2 0.0 0.0 0.0 0.3 0.2 0.1 17 C dxz 0.0 0.0 0.3 0.0 0.0 0.0 17 C dx2y2 0.0 0.0 0.0 0.3 0.3 0.1 17 C dxy 0.1 0.1 0.1 0.0 0.0 0.0 18 C s 0.0 0.0 0.0 0.3 0.3 0.1 18 C px 5.7 2.7 0.1 0.0 0.0 0.0 18 C py 0.0 0.0 0.0 0.1 0.1 0.4 18 C dz2 0.0 0.0 0.0 0.2 0.2 0.2 18 C dxz 0.0 0.0 0.3 0.0 0.0 0.0 18 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 18 C dxy 0.7 0.4 0.0 0.0 0.0 0.0 19 C s 0.0 0.0 0.0 0.3 0.3 0.1 19 C px 5.7 2.7 0.1 0.0 0.0 0.0 19 C py 0.0 0.0 0.0 0.1 0.1 0.4 19 C dz2 0.0 0.0 0.0 0.2 0.2 0.2 19 C dxz 0.0 0.0 0.3 0.0 0.0 0.0 19 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 19 C dxy 0.7 0.4 0.0 0.0 0.0 0.0 20 H s 0.0 0.0 0.0 0.8 1.0 6.7 20 H px 0.2 0.3 0.1 0.0 0.0 0.0 20 H py 0.0 0.0 0.0 0.1 0.2 1.1 21 H s 0.0 0.0 0.0 0.8 1.0 6.7 21 H px 0.2 0.3 0.1 0.0 0.0 0.0 21 H py 0.0 0.0 0.0 0.1 0.2 1.1 22 C s 0.0 0.0 0.0 0.9 0.9 0.2 22 C px 6.7 1.9 3.7 0.0 0.0 0.0 22 C py 0.0 0.0 0.0 1.4 1.4 0.8 22 C dz2 0.0 0.0 0.0 0.3 0.2 0.1 22 C dxz 0.0 0.0 0.3 0.0 0.0 0.0 22 C dx2y2 0.0 0.0 0.0 0.3 0.3 0.1 22 C dxy 0.1 0.1 0.1 0.0 0.0 0.0 23 C s 0.0 0.0 0.0 0.9 0.9 0.2 23 C px 6.7 1.9 3.7 0.0 0.0 0.0 23 C py 0.0 0.0 0.0 1.4 1.4 0.8 23 C dz2 0.0 0.0 0.0 0.3 0.2 0.1 23 C dxz 0.0 0.0 0.3 0.0 0.0 0.0 23 C dx2y2 0.0 0.0 0.0 0.3 0.3 0.1 23 C dxy 0.1 0.1 0.1 0.0 0.0 0.0 24 C s 0.0 0.0 0.0 1.4 1.3 0.0 24 C pz 0.0 0.0 0.0 1.8 1.8 0.0 24 C px 1.3 0.3 8.7 0.0 0.0 0.0 24 C py 0.0 0.0 0.0 0.4 0.4 0.1 24 C dz2 0.0 0.0 0.0 0.3 0.3 0.0 24 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 24 C dyz 0.0 0.0 0.0 0.8 0.8 0.0 24 C dxy 0.2 0.1 0.1 0.0 0.0 0.0 25 C s 0.0 0.0 0.0 1.4 1.3 0.0 25 C pz 0.0 0.0 0.0 1.8 1.8 0.0 25 C px 1.3 0.3 8.7 0.0 0.0 0.0 25 C py 0.0 0.0 0.0 0.4 0.4 0.1 25 C dz2 0.0 0.0 0.0 0.3 0.3 0.0 25 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 25 C dyz 0.0 0.0 0.0 0.8 0.8 0.0 25 C dxy 0.2 0.1 0.1 0.0 0.0 0.0 26 H s 0.0 0.0 0.0 4.8 4.8 2.2 26 H px 0.2 0.1 0.1 0.0 0.0 0.0 26 H py 0.0 0.0 0.0 0.8 0.8 0.4 27 H s 0.0 0.0 0.0 4.8 4.8 2.2 27 H px 0.2 0.1 0.1 0.0 0.0 0.0 27 H py 0.0 0.0 0.0 0.8 0.8 0.4 28 H s 0.0 0.0 0.0 7.7 7.6 0.1 28 H pz 0.0 0.0 0.0 1.0 1.0 0.0 28 H px 0.0 0.0 0.3 0.0 0.0 0.0 28 H py 0.0 0.0 0.0 0.3 0.3 0.0 29 H s 0.0 0.0 0.0 7.7 7.6 0.1 29 H pz 0.0 0.0 0.0 1.0 1.0 0.0 29 H px 0.0 0.0 0.3 0.0 0.0 0.0 29 H py 0.0 0.0 0.0 0.3 0.3 0.0 30 C s 0.0 0.0 0.0 1.4 1.3 0.0 30 C pz 0.0 0.0 0.0 1.8 1.8 0.0 30 C px 1.3 0.3 8.7 0.0 0.0 0.0 30 C py 0.0 0.0 0.0 0.4 0.4 0.1 30 C dz2 0.0 0.0 0.0 0.3 0.3 0.0 30 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 30 C dyz 0.0 0.0 0.0 0.8 0.8 0.0 30 C dxy 0.2 0.1 0.1 0.0 0.0 0.0 31 C s 0.0 0.0 0.0 1.4 1.3 0.0 31 C pz 0.0 0.0 0.0 1.8 1.8 0.0 31 C px 1.3 0.3 8.7 0.0 0.0 0.0 31 C py 0.0 0.0 0.0 0.4 0.4 0.1 31 C dz2 0.0 0.0 0.0 0.3 0.3 0.0 31 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 31 C dyz 0.0 0.0 0.0 0.8 0.8 0.0 31 C dxy 0.2 0.1 0.1 0.0 0.0 0.0 32 H s 0.0 0.0 0.0 4.8 4.8 2.2 32 H px 0.2 0.1 0.1 0.0 0.0 0.0 32 H py 0.0 0.0 0.0 0.8 0.8 0.4 33 H s 0.0 0.0 0.0 4.8 4.8 2.2 33 H px 0.2 0.1 0.1 0.0 0.0 0.0 33 H py 0.0 0.0 0.0 0.8 0.8 0.4 34 H s 0.0 0.0 0.0 7.7 7.6 0.1 34 H pz 0.0 0.0 0.0 1.0 1.0 0.0 34 H px 0.0 0.0 0.3 0.0 0.0 0.0 34 H py 0.0 0.0 0.0 0.3 0.3 0.0 35 H s 0.0 0.0 0.0 7.7 7.6 0.1 35 H pz 0.0 0.0 0.0 1.0 1.0 0.0 35 H px 0.0 0.0 0.3 0.0 0.0 0.0 35 H py 0.0 0.0 0.0 0.3 0.3 0.0 84 85 86 87 88 89 0.12399 0.12800 0.13809 0.15063 0.15897 0.16084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.4 0.2 0.1 0.1 0.0 0 C pz 0.1 0.1 0.4 0.1 0.5 0.0 0 C px 0.0 0.0 0.0 0.0 0.0 5.0 0 C py 0.1 0.4 0.0 0.1 0.1 0.0 0 C dz2 0.0 0.5 0.0 0.0 0.0 0.0 0 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 0 C dyz 0.0 0.2 0.6 0.0 0.9 0.0 1 C s 0.1 0.4 0.2 0.1 0.1 0.0 1 C pz 0.1 0.1 0.4 0.1 0.5 0.0 1 C px 0.0 0.0 0.0 0.0 0.0 5.0 1 C py 0.1 0.4 0.0 0.1 0.1 0.0 1 C dz2 0.0 0.5 0.0 0.0 0.0 0.0 1 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 1 C dyz 0.0 0.2 0.6 0.0 0.9 0.0 2 C s 0.0 2.7 0.0 1.3 2.2 0.0 2 C pz 0.1 0.0 1.4 0.0 0.0 0.0 2 C px 0.0 0.0 0.0 0.0 0.0 5.1 2 C py 0.0 5.1 0.0 2.5 0.2 0.0 2 C dyz 0.0 0.0 0.4 0.0 0.0 0.0 2 C dx2y2 0.0 0.5 0.0 0.2 0.6 0.0 2 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 3 C s 0.1 0.4 0.2 0.1 0.1 0.0 3 C pz 0.1 0.1 0.4 0.1 0.5 0.0 3 C px 0.0 0.0 0.0 0.0 0.0 5.0 3 C py 0.1 0.4 0.0 0.1 0.1 0.0 3 C dz2 0.0 0.5 0.0 0.0 0.0 0.0 3 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 3 C dyz 0.0 0.2 0.6 0.0 0.9 0.0 4 C s 0.1 0.4 0.2 0.1 0.1 0.0 4 C pz 0.1 0.1 0.4 0.1 0.5 0.0 4 C px 0.0 0.0 0.0 0.0 0.0 5.0 4 C py 0.1 0.4 0.0 0.1 0.1 0.0 4 C dz2 0.0 0.5 0.0 0.0 0.0 0.0 4 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 4 C dyz 0.0 0.2 0.6 0.0 0.9 0.0 5 C s 0.0 2.7 0.0 1.3 2.2 0.0 5 C pz 0.1 0.0 1.4 0.0 0.0 0.0 5 C px 0.0 0.0 0.0 0.0 0.0 5.1 5 C py 0.0 5.1 0.0 2.5 0.2 0.0 5 C dyz 0.0 0.0 0.4 0.0 0.0 0.0 5 C dx2y2 0.0 0.5 0.0 0.2 0.6 0.0 5 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 6 C s 0.8 0.4 3.4 0.0 2.0 0.0 6 C pz 0.0 0.6 0.0 0.1 0.6 0.0 6 C py 2.1 1.8 2.1 0.0 0.8 0.0 6 C dxz 0.0 0.0 0.0 0.0 0.0 0.5 6 C dyz 0.0 0.1 0.0 0.0 0.2 0.0 6 C dx2y2 0.2 0.1 0.6 0.0 0.3 0.0 7 C s 0.8 0.4 3.4 0.0 2.0 0.0 7 C pz 0.0 0.6 0.0 0.1 0.6 0.0 7 C py 2.1 1.8 2.1 0.0 0.8 0.0 7 C dxz 0.0 0.0 0.0 0.0 0.0 0.5 7 C dyz 0.0 0.1 0.0 0.0 0.2 0.0 7 C dx2y2 0.2 0.1 0.6 0.0 0.3 0.0 8 H s 0.0 15.7 0.0 8.2 3.6 0.0 8 H pz 0.0 0.0 0.4 0.0 0.0 0.0 8 H px 0.0 0.0 0.0 0.0 0.0 0.2 8 H py 0.0 2.9 0.0 1.6 0.8 0.0 9 C s 0.8 0.4 3.4 0.0 2.0 0.0 9 C pz 0.0 0.6 0.0 0.1 0.6 0.0 9 C py 2.1 1.8 2.1 0.0 0.8 0.0 9 C dxz 0.0 0.0 0.0 0.0 0.0 0.5 9 C dyz 0.0 0.1 0.0 0.0 0.2 0.0 9 C dx2y2 0.2 0.1 0.6 0.0 0.3 0.0 10 C s 0.8 0.4 3.4 0.0 2.0 0.0 10 C pz 0.0 0.6 0.0 0.1 0.6 0.0 10 C py 2.1 1.8 2.1 0.0 0.8 0.0 10 C dxz 0.0 0.0 0.0 0.0 0.0 0.5 10 C dyz 0.0 0.1 0.0 0.0 0.2 0.0 10 C dx2y2 0.2 0.1 0.6 0.0 0.3 0.0 11 H s 0.0 15.7 0.0 8.2 3.6 0.0 11 H pz 0.0 0.0 0.4 0.0 0.0 0.0 11 H px 0.0 0.0 0.0 0.0 0.0 0.2 11 H py 0.0 2.9 0.0 1.6 0.8 0.0 12 C s 0.2 0.0 0.0 0.0 0.1 0.0 12 C pz 0.0 0.2 0.3 0.1 0.1 0.0 12 C px 0.0 0.0 0.0 0.0 0.0 4.6 12 C py 0.6 0.1 0.1 0.2 0.0 0.0 12 C dz2 0.2 0.1 0.1 0.1 0.0 0.0 12 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 12 C dyz 0.0 0.4 0.6 0.0 0.0 0.0 12 C dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 13 C s 0.2 0.0 0.0 0.0 0.1 0.0 13 C pz 0.0 0.2 0.3 0.1 0.1 0.0 13 C px 0.0 0.0 0.0 0.0 0.0 4.6 13 C py 0.6 0.1 0.1 0.2 0.0 0.0 13 C dz2 0.2 0.1 0.1 0.1 0.0 0.0 13 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 13 C dyz 0.0 0.4 0.6 0.0 0.0 0.0 13 C dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 14 H s 6.6 4.1 10.1 0.0 4.8 0.0 14 H pz 0.0 0.1 0.0 0.1 0.1 0.0 14 H py 1.2 0.7 2.0 0.0 1.0 0.0 15 H s 6.6 4.1 10.1 0.0 4.8 0.0 15 H pz 0.0 0.1 0.0 0.1 0.1 0.0 15 H py 1.2 0.7 2.0 0.0 1.0 0.0 16 C s 0.8 0.4 0.2 1.1 0.4 0.0 16 C pz 0.0 0.2 0.3 0.0 0.1 0.0 16 C px 0.0 0.0 0.0 0.0 0.0 5.3 16 C py 2.3 0.0 0.1 2.8 0.6 0.0 16 C dz2 0.1 0.0 0.0 0.1 0.1 0.0 16 C dx2y2 0.2 0.1 0.1 0.3 0.0 0.0 16 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 17 C s 0.8 0.4 0.2 1.1 0.4 0.0 17 C pz 0.0 0.2 0.3 0.0 0.1 0.0 17 C px 0.0 0.0 0.0 0.0 0.0 5.3 17 C py 2.3 0.0 0.1 2.8 0.6 0.0 17 C dz2 0.1 0.0 0.0 0.1 0.1 0.0 17 C dx2y2 0.2 0.1 0.1 0.3 0.0 0.0 17 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 18 C s 0.2 0.0 0.0 0.0 0.1 0.0 18 C pz 0.0 0.2 0.3 0.1 0.1 0.0 18 C px 0.0 0.0 0.0 0.0 0.0 4.6 18 C py 0.6 0.1 0.1 0.2 0.0 0.0 18 C dz2 0.2 0.1 0.1 0.1 0.0 0.0 18 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 18 C dyz 0.0 0.4 0.6 0.0 0.0 0.0 18 C dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 19 C s 0.2 0.0 0.0 0.0 0.1 0.0 19 C pz 0.0 0.2 0.3 0.1 0.1 0.0 19 C px 0.0 0.0 0.0 0.0 0.0 4.6 19 C py 0.6 0.1 0.1 0.2 0.0 0.0 19 C dz2 0.2 0.1 0.1 0.1 0.0 0.0 19 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 19 C dyz 0.0 0.4 0.6 0.0 0.0 0.0 19 C dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 20 H s 6.6 4.1 10.1 0.0 4.8 0.0 20 H pz 0.0 0.1 0.0 0.1 0.1 0.0 20 H py 1.2 0.7 2.0 0.0 1.0 0.0 21 H s 6.6 4.1 10.1 0.0 4.8 0.0 21 H pz 0.0 0.1 0.0 0.1 0.1 0.0 21 H py 1.2 0.7 2.0 0.0 1.0 0.0 22 C s 0.8 0.4 0.2 1.1 0.4 0.0 22 C pz 0.0 0.2 0.3 0.0 0.1 0.0 22 C px 0.0 0.0 0.0 0.0 0.0 5.3 22 C py 2.3 0.0 0.1 2.8 0.6 0.0 22 C dz2 0.1 0.0 0.0 0.1 0.1 0.0 22 C dx2y2 0.2 0.1 0.1 0.3 0.0 0.0 22 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 23 C s 0.8 0.4 0.2 1.1 0.4 0.0 23 C pz 0.0 0.2 0.3 0.0 0.1 0.0 23 C px 0.0 0.0 0.0 0.0 0.0 5.3 23 C py 2.3 0.0 0.1 2.8 0.6 0.0 23 C dz2 0.1 0.0 0.0 0.1 0.1 0.0 23 C dx2y2 0.2 0.1 0.1 0.3 0.0 0.0 23 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 24 C s 0.0 0.0 0.4 0.3 1.0 0.0 24 C pz 0.2 0.0 0.2 0.6 0.5 0.0 24 C px 0.0 0.0 0.0 0.0 0.0 5.6 24 C py 0.2 0.0 0.3 0.3 0.7 0.0 24 C dz2 0.1 0.0 0.0 0.1 0.0 0.0 24 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 25 C s 0.0 0.0 0.4 0.3 1.0 0.0 25 C pz 0.2 0.0 0.2 0.6 0.5 0.0 25 C px 0.0 0.0 0.0 0.0 0.0 5.6 25 C py 0.2 0.0 0.3 0.3 0.7 0.0 25 C dz2 0.1 0.0 0.0 0.1 0.0 0.0 25 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 26 H s 6.7 0.2 0.2 7.7 1.8 0.0 26 H px 0.0 0.0 0.0 0.0 0.0 0.2 26 H py 1.2 0.0 0.0 1.5 0.3 0.0 27 H s 6.7 0.2 0.2 7.7 1.8 0.0 27 H px 0.0 0.0 0.0 0.0 0.0 0.2 27 H py 1.2 0.0 0.0 1.5 0.3 0.0 28 H s 0.5 0.1 1.3 1.7 3.3 0.0 28 H pz 0.1 0.0 0.2 0.2 0.6 0.0 28 H px 0.0 0.0 0.0 0.0 0.0 0.3 28 H py 0.0 0.0 0.0 0.1 0.1 0.0 29 H s 0.5 0.1 1.3 1.7 3.3 0.0 29 H pz 0.1 0.0 0.2 0.2 0.6 0.0 29 H px 0.0 0.0 0.0 0.0 0.0 0.3 29 H py 0.0 0.0 0.0 0.1 0.1 0.0 30 C s 0.0 0.0 0.4 0.3 1.0 0.0 30 C pz 0.2 0.0 0.2 0.6 0.5 0.0 30 C px 0.0 0.0 0.0 0.0 0.0 5.6 30 C py 0.2 0.0 0.3 0.3 0.7 0.0 30 C dz2 0.1 0.0 0.0 0.1 0.0 0.0 30 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 31 C s 0.0 0.0 0.4 0.3 1.0 0.0 31 C pz 0.2 0.0 0.2 0.6 0.5 0.0 31 C px 0.0 0.0 0.0 0.0 0.0 5.6 31 C py 0.2 0.0 0.3 0.3 0.7 0.0 31 C dz2 0.1 0.0 0.0 0.1 0.0 0.0 31 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 32 H s 6.7 0.2 0.2 7.7 1.8 0.0 32 H px 0.0 0.0 0.0 0.0 0.0 0.2 32 H py 1.2 0.0 0.0 1.5 0.3 0.0 33 H s 6.7 0.2 0.2 7.7 1.8 0.0 33 H px 0.0 0.0 0.0 0.0 0.0 0.2 33 H py 1.2 0.0 0.0 1.5 0.3 0.0 34 H s 0.5 0.1 1.3 1.7 3.3 0.0 34 H pz 0.1 0.0 0.2 0.2 0.6 0.0 34 H px 0.0 0.0 0.0 0.0 0.0 0.3 34 H py 0.0 0.0 0.0 0.1 0.1 0.0 35 H s 0.5 0.1 1.3 1.7 3.3 0.0 35 H pz 0.1 0.0 0.2 0.2 0.6 0.0 35 H px 0.0 0.0 0.0 0.0 0.0 0.3 35 H py 0.0 0.0 0.0 0.1 0.1 0.0 90 91 92 93 94 95 0.17387 0.17655 0.18146 0.18754 0.19100 0.20612 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.2 0.1 0.0 2.1 0.0 0 C pz 0.1 0.1 0.2 0.2 0.0 0.0 0 C px 0.0 0.0 0.0 0.0 0.0 2.5 0 C py 0.0 0.1 0.0 0.0 0.0 0.0 0 C dyz 0.0 0.0 0.0 0.5 0.0 0.0 0 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 1 C s 0.1 0.2 0.1 0.0 2.1 0.0 1 C pz 0.1 0.1 0.2 0.2 0.0 0.0 1 C px 0.0 0.0 0.0 0.0 0.0 2.5 1 C py 0.0 0.1 0.0 0.0 0.0 0.0 1 C dyz 0.0 0.0 0.0 0.5 0.0 0.0 1 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 2 C s 0.0 0.0 0.3 2.2 0.0 0.0 2 C pz 0.1 0.2 0.0 0.0 2.1 0.0 2 C py 0.0 0.0 0.8 0.3 0.0 0.0 2 C dxz 0.0 0.0 0.0 0.0 0.0 0.3 2 C dyz 0.0 0.0 0.0 0.0 0.8 0.0 2 C dx2y2 0.0 0.0 0.1 0.4 0.0 0.0 3 C s 0.1 0.2 0.1 0.0 2.1 0.0 3 C pz 0.1 0.1 0.2 0.2 0.0 0.0 3 C px 0.0 0.0 0.0 0.0 0.0 2.5 3 C py 0.0 0.1 0.0 0.0 0.0 0.0 3 C dyz 0.0 0.0 0.0 0.5 0.0 0.0 3 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 4 C s 0.1 0.2 0.1 0.0 2.1 0.0 4 C pz 0.1 0.1 0.2 0.2 0.0 0.0 4 C px 0.0 0.0 0.0 0.0 0.0 2.5 4 C py 0.0 0.1 0.0 0.0 0.0 0.0 4 C dyz 0.0 0.0 0.0 0.5 0.0 0.0 4 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 5 C s 0.0 0.0 0.3 2.2 0.0 0.0 5 C pz 0.1 0.2 0.0 0.0 2.1 0.0 5 C py 0.0 0.0 0.8 0.3 0.0 0.0 5 C dxz 0.0 0.0 0.0 0.0 0.0 0.3 5 C dyz 0.0 0.0 0.0 0.0 0.8 0.0 5 C dx2y2 0.0 0.0 0.1 0.4 0.0 0.0 6 C s 0.8 0.1 0.3 0.9 0.4 0.0 6 C pz 0.0 0.5 0.3 0.0 1.5 0.0 6 C px 0.0 0.0 0.0 0.0 0.0 3.9 6 C py 1.0 0.0 0.2 0.1 1.0 0.0 6 C dz2 0.0 0.1 0.0 0.2 0.0 0.0 6 C dyz 0.0 0.2 0.1 0.0 0.6 0.0 6 C dx2y2 0.1 0.1 0.0 0.4 0.1 0.0 6 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 7 C s 0.8 0.1 0.3 0.9 0.4 0.0 7 C pz 0.0 0.5 0.3 0.0 1.5 0.0 7 C px 0.0 0.0 0.0 0.0 0.0 3.9 7 C py 1.0 0.0 0.2 0.1 1.0 0.0 7 C dz2 0.0 0.1 0.0 0.2 0.0 0.0 7 C dyz 0.0 0.2 0.1 0.0 0.6 0.0 7 C dx2y2 0.1 0.1 0.0 0.4 0.1 0.0 7 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 8 H s 0.0 0.0 1.8 3.5 0.0 0.0 8 H pz 0.0 0.1 0.0 0.0 0.7 0.0 8 H py 0.0 0.0 0.4 0.8 0.0 0.0 9 C s 0.8 0.1 0.3 0.9 0.4 0.0 9 C pz 0.0 0.5 0.3 0.0 1.5 0.0 9 C px 0.0 0.0 0.0 0.0 0.0 3.9 9 C py 1.0 0.0 0.2 0.1 1.0 0.0 9 C dz2 0.0 0.1 0.0 0.2 0.0 0.0 9 C dyz 0.0 0.2 0.1 0.0 0.6 0.0 9 C dx2y2 0.1 0.1 0.0 0.4 0.1 0.0 9 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 10 C s 0.8 0.1 0.3 0.9 0.4 0.0 10 C pz 0.0 0.5 0.3 0.0 1.5 0.0 10 C px 0.0 0.0 0.0 0.0 0.0 3.9 10 C py 1.0 0.0 0.2 0.1 1.0 0.0 10 C dz2 0.0 0.1 0.0 0.2 0.0 0.0 10 C dyz 0.0 0.2 0.1 0.0 0.6 0.0 10 C dx2y2 0.1 0.1 0.0 0.4 0.1 0.0 10 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 11 H s 0.0 0.0 1.8 3.5 0.0 0.0 11 H pz 0.0 0.1 0.0 0.0 0.7 0.0 11 H py 0.0 0.0 0.4 0.8 0.0 0.0 12 C s 0.1 0.1 0.3 0.3 1.2 0.0 12 C pz 0.1 0.8 0.0 0.7 0.4 0.0 12 C px 0.0 0.0 0.0 0.0 0.0 10.2 12 C py 0.0 0.1 0.0 0.2 0.1 0.0 12 C dyz 0.0 0.6 0.0 0.8 0.0 0.0 12 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 13 C s 0.1 0.1 0.3 0.3 1.2 0.0 13 C pz 0.1 0.8 0.0 0.7 0.4 0.0 13 C px 0.0 0.0 0.0 0.0 0.0 10.2 13 C py 0.0 0.1 0.0 0.2 0.1 0.0 13 C dyz 0.0 0.6 0.0 0.8 0.0 0.0 13 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 14 H s 3.2 0.2 0.7 1.7 2.5 0.0 14 H pz 0.0 0.1 0.1 0.0 0.5 0.0 14 H px 0.0 0.0 0.0 0.0 0.0 0.3 14 H py 0.7 0.0 0.2 0.3 0.6 0.0 15 H s 3.2 0.2 0.7 1.7 2.5 0.0 15 H pz 0.0 0.1 0.1 0.0 0.5 0.0 15 H px 0.0 0.0 0.0 0.0 0.0 0.3 15 H py 0.7 0.0 0.2 0.3 0.6 0.0 16 C s 0.1 3.4 0.3 3.1 0.9 0.0 16 C pz 0.3 0.1 0.4 0.5 0.3 0.0 16 C px 0.0 0.0 0.0 0.0 0.0 3.9 16 C py 0.7 1.1 0.1 0.6 1.1 0.0 16 C dz2 0.1 0.1 0.0 0.1 0.0 0.0 16 C dyz 0.1 0.1 0.2 0.1 0.2 0.0 16 C dx2y2 0.1 0.2 0.0 0.3 0.1 0.0 16 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 17 C s 0.1 3.4 0.3 3.1 0.9 0.0 17 C pz 0.3 0.1 0.4 0.5 0.3 0.0 17 C px 0.0 0.0 0.0 0.0 0.0 3.9 17 C py 0.7 1.1 0.1 0.6 1.1 0.0 17 C dz2 0.1 0.1 0.0 0.1 0.0 0.0 17 C dyz 0.1 0.1 0.2 0.1 0.2 0.0 17 C dx2y2 0.1 0.2 0.0 0.3 0.1 0.0 17 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 18 C s 0.1 0.1 0.3 0.3 1.2 0.0 18 C pz 0.1 0.8 0.0 0.7 0.4 0.0 18 C px 0.0 0.0 0.0 0.0 0.0 10.2 18 C py 0.0 0.1 0.0 0.2 0.1 0.0 18 C dyz 0.0 0.6 0.0 0.8 0.0 0.0 18 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 19 C s 0.1 0.1 0.3 0.3 1.2 0.0 19 C pz 0.1 0.8 0.0 0.7 0.4 0.0 19 C px 0.0 0.0 0.0 0.0 0.0 10.2 19 C py 0.0 0.1 0.0 0.2 0.1 0.0 19 C dyz 0.0 0.6 0.0 0.8 0.0 0.0 19 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 20 H s 3.2 0.2 0.7 1.7 2.6 0.0 20 H pz 0.0 0.1 0.1 0.0 0.5 0.0 20 H px 0.0 0.0 0.0 0.0 0.0 0.3 20 H py 0.7 0.0 0.2 0.3 0.6 0.0 21 H s 3.2 0.2 0.7 1.7 2.5 0.0 21 H pz 0.0 0.1 0.1 0.0 0.5 0.0 21 H px 0.0 0.0 0.0 0.0 0.0 0.3 21 H py 0.7 0.0 0.2 0.3 0.6 0.0 22 C s 0.1 3.4 0.3 3.1 0.9 0.0 22 C pz 0.3 0.1 0.4 0.5 0.3 0.0 22 C px 0.0 0.0 0.0 0.0 0.0 3.9 22 C py 0.7 1.1 0.1 0.6 1.1 0.0 22 C dz2 0.1 0.1 0.0 0.1 0.0 0.0 22 C dyz 0.1 0.1 0.2 0.1 0.2 0.0 22 C dx2y2 0.1 0.2 0.0 0.3 0.1 0.0 22 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 23 C s 0.1 3.4 0.3 3.1 0.9 0.0 23 C pz 0.3 0.1 0.4 0.5 0.3 0.0 23 C px 0.0 0.0 0.0 0.0 0.0 3.9 23 C py 0.7 1.1 0.1 0.6 1.1 0.0 23 C dz2 0.1 0.1 0.0 0.1 0.0 0.0 23 C dyz 0.1 0.1 0.2 0.1 0.2 0.0 23 C dx2y2 0.1 0.2 0.0 0.3 0.1 0.0 23 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 24 C s 3.3 1.1 4.8 0.4 1.7 0.0 24 C pz 1.5 0.7 1.2 0.4 0.1 0.0 24 C px 0.0 0.0 0.0 0.0 0.0 2.7 24 C py 0.2 0.8 0.1 0.3 0.1 0.0 24 C dz2 0.1 0.1 0.0 0.1 0.0 0.0 24 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 24 C dx2y2 0.2 0.0 0.5 0.0 0.3 0.0 25 C s 3.3 1.1 4.8 0.4 1.7 0.0 25 C pz 1.5 0.7 1.2 0.4 0.1 0.0 25 C px 0.0 0.0 0.0 0.0 0.0 2.7 25 C py 0.2 0.8 0.1 0.3 0.1 0.0 25 C dz2 0.1 0.1 0.0 0.1 0.0 0.0 25 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 25 C dx2y2 0.2 0.0 0.5 0.0 0.3 0.0 26 H s 0.9 7.0 0.7 5.4 3.9 0.0 26 H pz 0.2 0.0 0.2 0.1 0.1 0.0 26 H px 0.0 0.0 0.0 0.0 0.0 0.3 26 H py 0.2 1.5 0.1 1.3 0.9 0.0 27 H s 0.9 7.0 0.7 5.4 3.9 0.0 27 H pz 0.2 0.0 0.2 0.1 0.1 0.0 27 H px 0.0 0.0 0.0 0.0 0.0 0.3 27 H py 0.2 1.5 0.1 1.3 0.9 0.0 28 H s 8.7 4.4 9.8 2.0 1.6 0.0 28 H pz 1.2 1.0 1.3 0.5 0.2 0.0 28 H px 0.0 0.0 0.0 0.0 0.0 0.2 28 H py 0.7 0.0 0.8 0.0 0.1 0.0 29 H s 8.7 4.4 9.8 2.0 1.6 0.0 29 H pz 1.2 1.0 1.3 0.5 0.2 0.0 29 H px 0.0 0.0 0.0 0.0 0.0 0.2 29 H py 0.7 0.0 0.8 0.0 0.1 0.0 30 C s 3.3 1.1 4.8 0.4 1.7 0.0 30 C pz 1.5 0.7 1.2 0.4 0.1 0.0 30 C px 0.0 0.0 0.0 0.0 0.0 2.7 30 C py 0.2 0.8 0.1 0.3 0.1 0.0 30 C dz2 0.1 0.1 0.0 0.1 0.0 0.0 30 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 30 C dx2y2 0.2 0.0 0.5 0.0 0.3 0.0 31 C s 3.3 1.1 4.8 0.4 1.7 0.0 31 C pz 1.5 0.7 1.2 0.4 0.1 0.0 31 C px 0.0 0.0 0.0 0.0 0.0 2.7 31 C py 0.2 0.8 0.1 0.3 0.1 0.0 31 C dz2 0.1 0.1 0.0 0.1 0.0 0.0 31 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 31 C dx2y2 0.2 0.0 0.5 0.0 0.3 0.0 32 H s 0.9 7.0 0.7 5.4 3.9 0.0 32 H pz 0.2 0.0 0.2 0.1 0.1 0.0 32 H px 0.0 0.0 0.0 0.0 0.0 0.3 32 H py 0.2 1.5 0.1 1.3 0.9 0.0 33 H s 0.9 7.0 0.7 5.4 3.9 0.0 33 H pz 0.2 0.0 0.2 0.1 0.1 0.0 33 H px 0.0 0.0 0.0 0.0 0.0 0.3 33 H py 0.2 1.5 0.1 1.3 0.9 0.0 34 H s 8.7 4.4 9.8 2.0 1.6 0.0 34 H pz 1.2 1.0 1.3 0.5 0.2 0.0 34 H px 0.0 0.0 0.0 0.0 0.0 0.2 34 H py 0.7 0.0 0.8 0.0 0.1 0.0 35 H s 8.7 4.4 9.8 2.0 1.6 0.0 35 H pz 1.2 1.0 1.3 0.5 0.2 0.0 35 H px 0.0 0.0 0.0 0.0 0.0 0.2 35 H py 0.7 0.0 0.8 0.0 0.1 0.0 96 97 98 99 100 101 0.22194 0.22918 0.23011 0.25386 0.26062 0.28140 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 4.3 0.0 0.1 0.6 3.1 1.4 0 C pz 0.0 0.0 0.6 0.3 0.0 0.1 0 C px 0.0 9.7 0.0 0.0 0.0 0.0 0 C py 0.7 0.0 0.1 0.9 0.9 2.2 0 C dz2 0.1 0.0 0.0 0.2 2.1 1.0 0 C dx2y2 1.1 0.0 0.0 0.4 0.0 0.0 1 C s 4.3 0.0 0.1 0.6 3.1 1.4 1 C pz 0.0 0.0 0.6 0.3 0.0 0.1 1 C px 0.0 9.7 0.0 0.0 0.0 0.0 1 C py 0.7 0.0 0.1 0.9 0.9 2.2 1 C dz2 0.1 0.0 0.0 0.2 2.1 1.0 1 C dx2y2 1.1 0.0 0.0 0.4 0.0 0.0 2 C s 0.0 0.0 1.6 0.0 2.9 2.2 2 C pz 1.9 0.0 0.0 0.0 0.0 0.0 2 C px 0.0 5.1 0.0 0.0 0.0 0.0 2 C py 0.0 0.0 2.0 0.8 0.8 0.2 2 C dz2 0.0 0.0 0.0 0.5 2.2 1.5 2 C dyz 1.3 0.0 0.0 0.0 0.0 0.0 2 C dx2y2 0.0 0.0 0.3 0.1 0.0 0.0 2 C dxy 0.0 0.6 0.0 0.0 0.0 0.0 3 C s 4.3 0.0 0.1 0.6 3.1 1.4 3 C pz 0.0 0.0 0.6 0.3 0.0 0.1 3 C px 0.0 9.7 0.0 0.0 0.0 0.0 3 C py 0.7 0.0 0.1 0.9 0.9 2.2 3 C dz2 0.1 0.0 0.0 0.2 2.1 1.0 3 C dx2y2 1.1 0.0 0.0 0.4 0.0 0.0 4 C s 4.3 0.0 0.1 0.6 3.1 1.4 4 C pz 0.0 0.0 0.6 0.3 0.0 0.1 4 C px 0.0 9.7 0.0 0.0 0.0 0.0 4 C py 0.7 0.0 0.1 0.9 0.9 2.2 4 C dz2 0.1 0.0 0.0 0.2 2.1 1.0 4 C dx2y2 1.1 0.0 0.0 0.4 0.0 0.0 5 C s 0.0 0.0 1.6 0.0 2.9 2.2 5 C pz 1.9 0.0 0.0 0.0 0.0 0.0 5 C px 0.0 5.1 0.0 0.0 0.0 0.0 5 C py 0.0 0.0 2.0 0.8 0.8 0.2 5 C dz2 0.0 0.0 0.0 0.5 2.2 1.5 5 C dyz 1.3 0.0 0.0 0.0 0.0 0.0 5 C dx2y2 0.0 0.0 0.3 0.1 0.0 0.0 5 C dxy 0.0 0.6 0.0 0.0 0.0 0.0 6 C s 0.1 0.0 0.6 0.6 2.8 1.7 6 C pz 1.4 0.0 0.2 1.2 0.1 0.5 6 C px 0.0 3.8 0.0 0.0 0.0 0.0 6 C py 0.3 0.0 1.7 0.1 0.6 0.4 6 C dz2 0.1 0.0 0.1 0.0 1.6 1.7 6 C dyz 0.9 0.0 0.1 1.0 0.0 0.3 6 C dx2y2 0.1 0.0 0.3 0.1 0.0 0.0 6 C dxy 0.0 0.5 0.0 0.0 0.0 0.0 7 C s 0.1 0.0 0.6 0.6 2.8 1.7 7 C pz 1.4 0.0 0.2 1.2 0.1 0.5 7 C px 0.0 3.8 0.0 0.0 0.0 0.0 7 C py 0.3 0.0 1.7 0.1 0.6 0.4 7 C dz2 0.1 0.0 0.1 0.0 1.6 1.7 7 C dyz 0.9 0.0 0.1 1.0 0.0 0.3 7 C dx2y2 0.1 0.0 0.3 0.1 0.0 0.0 7 C dxy 0.0 0.5 0.0 0.0 0.0 0.0 8 H s 0.0 0.0 6.0 2.1 0.7 0.9 8 H pz 0.6 0.0 0.0 0.0 0.0 0.0 8 H px 0.0 0.5 0.0 0.0 0.0 0.0 8 H py 0.0 0.0 1.6 0.4 0.1 0.1 9 C s 0.1 0.0 0.6 0.6 2.8 1.7 9 C pz 1.4 0.0 0.2 1.2 0.1 0.5 9 C px 0.0 3.8 0.0 0.0 0.0 0.0 9 C py 0.3 0.0 1.7 0.1 0.6 0.4 9 C dz2 0.1 0.0 0.1 0.0 1.6 1.7 9 C dyz 0.9 0.0 0.1 1.0 0.0 0.3 9 C dx2y2 0.1 0.0 0.3 0.1 0.0 0.0 9 C dxy 0.0 0.5 0.0 0.0 0.0 0.0 10 C s 0.1 0.0 0.6 0.6 2.8 1.7 10 C pz 1.4 0.0 0.2 1.2 0.1 0.5 10 C px 0.0 3.8 0.0 0.0 0.0 0.0 10 C py 0.3 0.0 1.7 0.1 0.6 0.4 10 C dz2 0.1 0.0 0.1 0.0 1.6 1.7 10 C dyz 0.9 0.0 0.1 1.0 0.0 0.3 10 C dx2y2 0.1 0.0 0.3 0.1 0.0 0.0 10 C dxy 0.0 0.5 0.0 0.0 0.0 0.0 11 H s 0.0 0.0 6.0 2.1 0.7 0.9 11 H pz 0.6 0.0 0.0 0.0 0.0 0.0 11 H px 0.0 0.5 0.0 0.0 0.0 0.0 11 H py 0.0 0.0 1.6 0.4 0.1 0.1 12 C s 2.4 0.0 0.5 5.3 1.7 0.2 12 C pz 0.1 0.0 0.4 0.0 0.4 0.0 12 C px 0.0 5.2 0.0 0.0 0.0 0.0 12 C py 0.0 0.0 0.0 0.1 0.4 3.6 12 C dz2 0.0 0.0 0.0 0.0 1.3 1.0 12 C dx2y2 0.4 0.0 0.0 1.0 0.0 0.6 13 C s 2.4 0.0 0.5 5.3 1.7 0.2 13 C pz 0.1 0.0 0.4 0.0 0.4 0.0 13 C px 0.0 5.2 0.0 0.0 0.0 0.0 13 C py 0.0 0.0 0.0 0.1 0.4 3.6 13 C dz2 0.0 0.0 0.0 0.0 1.3 1.0 13 C dx2y2 0.4 0.0 0.0 1.0 0.0 0.6 14 H s 1.1 0.0 4.6 1.4 0.5 0.9 14 H pz 0.5 0.0 0.1 0.4 0.0 0.1 14 H px 0.0 0.3 0.0 0.0 0.0 0.0 14 H py 0.2 0.0 1.2 0.4 0.1 0.0 15 H s 1.1 0.0 4.6 1.4 0.5 0.9 15 H pz 0.5 0.0 0.1 0.4 0.0 0.1 15 H px 0.0 0.3 0.0 0.0 0.0 0.0 15 H py 0.2 0.0 1.2 0.4 0.1 0.0 16 C s 0.7 0.0 0.9 0.1 0.9 1.0 16 C pz 0.8 0.0 0.5 1.7 0.1 0.3 16 C px 0.0 1.2 0.0 0.0 0.0 0.0 16 C py 0.3 0.0 0.5 0.2 0.8 0.5 16 C dz2 0.0 0.0 0.0 0.2 0.5 0.9 16 C dyz 0.3 0.0 0.2 1.2 0.1 0.1 16 C dx2y2 0.1 0.0 0.1 0.0 0.0 0.0 16 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 17 C s 0.7 0.0 0.9 0.1 0.9 1.0 17 C pz 0.8 0.0 0.5 1.7 0.1 0.3 17 C px 0.0 1.2 0.0 0.0 0.0 0.0 17 C py 0.3 0.0 0.5 0.2 0.8 0.5 17 C dz2 0.0 0.0 0.0 0.2 0.5 0.9 17 C dyz 0.3 0.0 0.2 1.2 0.1 0.1 17 C dx2y2 0.1 0.0 0.1 0.0 0.0 0.0 17 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 18 C s 2.4 0.0 0.5 5.3 1.7 0.2 18 C pz 0.1 0.0 0.4 0.0 0.4 0.0 18 C px 0.0 5.2 0.0 0.0 0.0 0.0 18 C py 0.0 0.0 0.0 0.1 0.4 3.6 18 C dz2 0.0 0.0 0.0 0.0 1.3 1.0 18 C dx2y2 0.4 0.0 0.0 1.0 0.0 0.6 19 C s 2.4 0.0 0.5 5.3 1.7 0.2 19 C pz 0.1 0.0 0.4 0.0 0.4 0.0 19 C px 0.0 5.2 0.0 0.0 0.0 0.0 19 C py 0.0 0.0 0.0 0.1 0.4 3.6 19 C dz2 0.0 0.0 0.0 0.0 1.3 1.0 19 C dx2y2 0.4 0.0 0.0 1.0 0.0 0.6 20 H s 1.1 0.0 4.6 1.4 0.5 0.9 20 H pz 0.5 0.0 0.1 0.4 0.0 0.1 20 H px 0.0 0.3 0.0 0.0 0.0 0.0 20 H py 0.2 0.0 1.2 0.4 0.1 0.0 21 H s 1.1 0.0 4.6 1.4 0.5 0.9 21 H pz 0.5 0.0 0.1 0.4 0.0 0.1 21 H px 0.0 0.3 0.0 0.0 0.0 0.0 21 H py 0.2 0.0 1.2 0.4 0.1 0.0 22 C s 0.7 0.0 0.9 0.1 0.9 1.0 22 C pz 0.8 0.0 0.5 1.7 0.1 0.3 22 C px 0.0 1.2 0.0 0.0 0.0 0.0 22 C py 0.3 0.0 0.5 0.2 0.8 0.5 22 C dz2 0.0 0.0 0.0 0.2 0.5 0.9 22 C dyz 0.3 0.0 0.2 1.2 0.1 0.1 22 C dx2y2 0.1 0.0 0.1 0.0 0.0 0.0 22 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 23 C s 0.7 0.0 0.9 0.1 0.9 1.0 23 C pz 0.8 0.0 0.5 1.7 0.1 0.3 23 C px 0.0 1.2 0.0 0.0 0.0 0.0 23 C py 0.3 0.0 0.5 0.2 0.8 0.5 23 C dz2 0.0 0.0 0.0 0.2 0.5 0.9 23 C dyz 0.3 0.0 0.2 1.2 0.1 0.1 23 C dx2y2 0.1 0.0 0.1 0.0 0.0 0.0 23 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 24 C s 0.2 0.0 0.1 1.0 0.2 0.1 24 C pz 0.7 0.0 0.2 0.5 1.1 0.9 24 C px 0.0 0.7 0.0 0.0 0.0 0.0 24 C py 0.1 0.0 0.1 1.6 0.5 1.0 24 C dz2 0.0 0.0 0.0 0.3 0.3 0.2 24 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 24 C dx2y2 0.0 0.0 0.0 0.6 0.0 0.1 25 C s 0.2 0.0 0.1 1.0 0.2 0.1 25 C pz 0.7 0.0 0.2 0.5 1.1 0.9 25 C px 0.0 0.7 0.0 0.0 0.0 0.0 25 C py 0.1 0.0 0.1 1.6 0.5 1.0 25 C dz2 0.0 0.0 0.0 0.3 0.3 0.2 25 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 25 C dx2y2 0.0 0.0 0.0 0.6 0.0 0.1 26 H s 2.3 0.0 3.1 0.0 0.2 0.7 26 H pz 0.2 0.0 0.1 0.5 0.0 0.0 26 H px 0.0 0.1 0.0 0.0 0.0 0.0 26 H py 0.5 0.0 0.8 0.0 0.0 0.0 27 H s 2.3 0.0 3.1 0.0 0.2 0.7 27 H pz 0.2 0.0 0.1 0.5 0.0 0.0 27 H px 0.0 0.1 0.0 0.0 0.0 0.0 27 H py 0.5 0.0 0.8 0.0 0.0 0.0 28 H s 2.7 0.0 1.4 0.7 0.6 0.5 28 H pz 0.4 0.0 0.2 0.2 0.0 0.0 28 H py 0.1 0.0 0.0 0.0 0.2 0.3 29 H s 2.7 0.0 1.4 0.7 0.6 0.5 29 H pz 0.4 0.0 0.2 0.2 0.0 0.0 29 H py 0.1 0.0 0.0 0.0 0.2 0.3 30 C s 0.2 0.0 0.1 1.0 0.2 0.1 30 C pz 0.7 0.0 0.2 0.5 1.1 0.9 30 C px 0.0 0.7 0.0 0.0 0.0 0.0 30 C py 0.1 0.0 0.1 1.6 0.5 1.0 30 C dz2 0.0 0.0 0.0 0.3 0.3 0.2 30 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 30 C dx2y2 0.0 0.0 0.0 0.6 0.0 0.1 31 C s 0.2 0.0 0.1 1.0 0.2 0.1 31 C pz 0.7 0.0 0.2 0.5 1.1 0.9 31 C px 0.0 0.7 0.0 0.0 0.0 0.0 31 C py 0.1 0.0 0.1 1.6 0.5 1.0 31 C dz2 0.0 0.0 0.0 0.3 0.3 0.2 31 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 31 C dx2y2 0.0 0.0 0.0 0.6 0.0 0.1 32 H s 2.3 0.0 3.1 0.0 0.2 0.7 32 H pz 0.2 0.0 0.1 0.5 0.0 0.0 32 H px 0.0 0.1 0.0 0.0 0.0 0.0 32 H py 0.5 0.0 0.8 0.0 0.0 0.0 33 H s 2.3 0.0 3.1 0.0 0.2 0.7 33 H pz 0.2 0.0 0.1 0.5 0.0 0.0 33 H px 0.0 0.1 0.0 0.0 0.0 0.0 33 H py 0.5 0.0 0.8 0.0 0.0 0.0 34 H s 2.7 0.0 1.4 0.7 0.6 0.5 34 H pz 0.4 0.0 0.2 0.2 0.0 0.0 34 H py 0.1 0.0 0.0 0.0 0.2 0.3 35 H s 2.7 0.0 1.4 0.7 0.6 0.5 35 H pz 0.4 0.0 0.2 0.2 0.0 0.0 35 H py 0.1 0.0 0.0 0.0 0.2 0.3 102 103 104 105 106 107 0.28486 0.30101 0.30316 0.31518 0.31597 0.33126 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.9 0.1 1.6 0.3 0.8 0.3 0 C pz 0.1 1.4 0.2 2.0 0.8 0.1 0 C py 0.3 0.6 1.8 1.4 3.4 0.1 0 C dz2 0.0 0.3 0.0 0.3 0.6 0.3 0 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 0 C dx2y2 0.5 0.1 0.2 0.4 0.9 0.0 1 C s 1.9 0.1 1.6 0.3 0.8 0.3 1 C pz 0.1 1.4 0.2 2.0 0.8 0.1 1 C py 0.3 0.6 1.8 1.4 3.4 0.1 1 C dz2 0.0 0.3 0.0 0.3 0.6 0.3 1 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 1 C dx2y2 0.5 0.1 0.2 0.4 0.9 0.0 2 C s 0.0 0.0 0.0 0.0 1.0 0.2 2 C pz 1.2 3.2 2.1 1.2 0.0 0.0 2 C py 0.0 0.0 0.0 0.0 0.8 0.5 2 C dz2 0.0 0.0 0.0 0.0 1.5 0.5 2 C dyz 0.9 1.1 0.4 1.4 0.0 0.0 3 C s 1.9 0.1 1.6 0.3 0.8 0.3 3 C pz 0.1 1.4 0.2 2.0 0.8 0.1 3 C py 0.3 0.6 1.8 1.4 3.4 0.1 3 C dz2 0.0 0.3 0.0 0.3 0.6 0.3 3 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 3 C dx2y2 0.5 0.1 0.2 0.4 0.9 0.0 4 C s 1.9 0.1 1.6 0.3 0.8 0.3 4 C pz 0.1 1.4 0.2 2.0 0.8 0.1 4 C py 0.3 0.6 1.8 1.4 3.4 0.1 4 C dz2 0.0 0.3 0.0 0.3 0.6 0.3 4 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 4 C dx2y2 0.5 0.1 0.2 0.4 0.9 0.0 5 C s 0.0 0.0 0.0 0.0 1.0 0.2 5 C pz 1.2 3.2 2.1 1.2 0.0 0.0 5 C py 0.0 0.0 0.0 0.0 0.8 0.5 5 C dz2 0.0 0.0 0.0 0.0 1.5 0.5 5 C dyz 0.9 1.1 0.4 1.4 0.0 0.0 6 C s 0.2 1.0 0.3 0.9 0.2 0.2 6 C pz 0.1 0.3 3.4 0.2 1.1 1.4 6 C py 0.3 0.5 0.1 0.6 0.1 0.0 6 C dz2 0.0 0.7 0.1 1.3 0.3 0.1 6 C dyz 0.1 0.0 0.7 0.2 1.1 0.1 7 C s 0.2 1.0 0.3 0.9 0.2 0.2 7 C pz 0.1 0.3 3.4 0.2 1.1 1.4 7 C py 0.3 0.5 0.1 0.6 0.1 0.0 7 C dz2 0.0 0.7 0.1 1.3 0.3 0.1 7 C dyz 0.1 0.0 0.7 0.2 1.1 0.1 8 H s 0.0 0.0 0.0 0.0 1.5 0.5 8 H pz 0.4 0.6 0.7 0.3 0.0 0.0 9 C s 0.2 1.0 0.3 0.9 0.2 0.2 9 C pz 0.1 0.3 3.4 0.2 1.1 1.4 9 C py 0.3 0.5 0.1 0.6 0.1 0.0 9 C dz2 0.0 0.7 0.1 1.3 0.3 0.1 9 C dyz 0.1 0.0 0.7 0.2 1.1 0.1 10 C s 0.2 1.0 0.3 0.9 0.2 0.2 10 C pz 0.1 0.3 3.4 0.2 1.1 1.4 10 C py 0.3 0.5 0.1 0.6 0.1 0.0 10 C dz2 0.0 0.7 0.1 1.3 0.3 0.1 10 C dyz 0.1 0.0 0.7 0.2 1.1 0.1 11 H s 0.0 0.0 0.0 0.0 1.5 0.5 11 H pz 0.4 0.6 0.7 0.3 0.0 0.0 12 C s 1.4 2.6 0.7 0.6 0.1 0.6 12 C pz 1.3 0.1 0.1 0.0 2.2 0.3 12 C py 0.1 0.9 1.6 4.5 0.1 0.9 12 C dz2 0.1 1.3 0.2 1.0 0.0 0.0 12 C dyz 0.0 0.0 0.1 0.0 0.0 0.2 12 C dx2y2 0.1 0.0 0.3 1.0 0.0 0.2 13 C s 1.4 2.6 0.7 0.6 0.1 0.6 13 C pz 1.3 0.1 0.1 0.0 2.2 0.3 13 C py 0.1 0.9 1.6 4.5 0.1 0.9 13 C dz2 0.1 1.3 0.2 1.0 0.0 0.0 13 C dyz 0.0 0.0 0.1 0.0 0.0 0.2 13 C dx2y2 0.1 0.0 0.3 1.0 0.0 0.2 14 H s 0.3 0.1 0.0 1.2 0.2 0.4 14 H pz 0.0 0.2 0.8 0.0 0.3 0.1 14 H py 0.1 0.0 0.0 0.0 0.0 0.1 15 H s 0.3 0.1 0.0 1.2 0.2 0.4 15 H pz 0.0 0.2 0.8 0.0 0.3 0.1 15 H py 0.1 0.0 0.0 0.0 0.0 0.1 16 C s 0.7 2.4 0.3 1.0 0.4 0.8 16 C pz 1.8 0.3 3.0 0.4 0.6 3.8 16 C py 0.3 1.4 0.6 0.5 0.3 0.4 16 C dz2 0.8 1.0 0.1 1.1 0.4 0.1 16 C dyz 1.3 0.0 1.1 0.4 0.6 1.2 17 C s 0.7 2.4 0.3 1.0 0.4 0.8 17 C pz 1.8 0.3 3.0 0.4 0.6 3.8 17 C py 0.3 1.4 0.6 0.5 0.3 0.4 17 C dz2 0.8 1.0 0.1 1.1 0.4 0.1 17 C dyz 1.3 0.0 1.1 0.4 0.6 1.2 18 C s 1.4 2.6 0.7 0.6 0.1 0.6 18 C pz 1.3 0.1 0.1 0.0 2.2 0.3 18 C py 0.1 0.9 1.6 4.5 0.1 0.9 18 C dz2 0.1 1.3 0.2 1.0 0.0 0.0 18 C dyz 0.0 0.0 0.1 0.0 0.0 0.2 18 C dx2y2 0.1 0.0 0.3 1.0 0.0 0.2 19 C s 1.4 2.6 0.7 0.6 0.1 0.6 19 C pz 1.3 0.1 0.1 0.0 2.2 0.3 19 C py 0.1 0.9 1.6 4.5 0.1 0.9 19 C dz2 0.1 1.3 0.2 1.0 0.0 0.0 19 C dyz 0.0 0.0 0.1 0.0 0.0 0.2 19 C dx2y2 0.1 0.0 0.3 1.0 0.0 0.2 20 H s 0.3 0.1 0.0 1.2 0.2 0.4 20 H pz 0.0 0.2 0.8 0.0 0.3 0.1 20 H py 0.1 0.0 0.0 0.0 0.0 0.1 21 H s 0.3 0.1 0.0 1.2 0.2 0.4 21 H pz 0.0 0.2 0.8 0.0 0.3 0.1 21 H py 0.1 0.0 0.0 0.0 0.0 0.1 22 C s 0.7 2.4 0.3 1.0 0.4 0.8 22 C pz 1.8 0.3 3.0 0.4 0.6 3.8 22 C py 0.3 1.4 0.6 0.5 0.3 0.4 22 C dz2 0.8 1.0 0.1 1.1 0.4 0.1 22 C dyz 1.3 0.0 1.1 0.4 0.6 1.2 23 C s 0.7 2.4 0.3 1.0 0.4 0.8 23 C pz 1.8 0.3 3.0 0.4 0.6 3.8 23 C py 0.3 1.4 0.6 0.5 0.3 0.4 23 C dz2 0.8 1.0 0.1 1.1 0.4 0.1 23 C dyz 1.3 0.0 1.1 0.4 0.6 1.2 24 C s 2.0 0.5 1.0 0.0 1.2 2.0 24 C pz 0.2 1.3 1.5 1.1 0.1 3.2 24 C py 4.8 2.1 0.3 1.0 3.6 1.0 24 C dz2 0.9 1.1 0.2 0.3 0.6 0.5 24 C dyz 0.0 0.6 0.9 0.0 0.0 2.5 24 C dx2y2 1.4 0.1 0.0 0.1 0.9 0.0 25 C s 2.0 0.5 1.0 0.0 1.2 2.0 25 C pz 0.2 1.3 1.5 1.1 0.1 3.2 25 C py 4.8 2.1 0.3 1.0 3.6 1.0 25 C dz2 0.9 1.1 0.2 0.3 0.6 0.5 25 C dyz 0.0 0.6 0.9 0.0 0.0 2.5 25 C dx2y2 1.4 0.1 0.0 0.1 0.9 0.0 26 H s 0.5 0.1 0.7 0.8 0.6 0.2 26 H pz 0.4 0.1 0.8 0.1 0.1 0.9 26 H py 0.0 0.0 0.1 0.0 0.0 0.0 27 H s 0.5 0.1 0.7 0.8 0.6 0.2 27 H pz 0.4 0.1 0.8 0.1 0.1 0.9 27 H py 0.0 0.0 0.1 0.0 0.0 0.0 28 H s 0.7 0.5 0.5 0.5 0.4 1.0 28 H pz 0.4 0.0 0.0 0.0 0.3 0.2 28 H py 0.3 0.6 0.3 0.3 0.3 0.6 29 H s 0.7 0.5 0.5 0.5 0.4 1.0 29 H pz 0.4 0.0 0.0 0.0 0.3 0.2 29 H py 0.3 0.6 0.3 0.3 0.3 0.6 30 C s 2.0 0.5 1.0 0.0 1.2 2.0 30 C pz 0.2 1.3 1.5 1.1 0.1 3.2 30 C py 4.8 2.1 0.3 1.0 3.6 1.0 30 C dz2 0.9 1.1 0.2 0.3 0.6 0.5 30 C dyz 0.0 0.6 0.9 0.0 0.0 2.5 30 C dx2y2 1.4 0.1 0.0 0.1 0.9 0.0 31 C s 2.0 0.5 1.0 0.0 1.2 2.0 31 C pz 0.2 1.3 1.5 1.1 0.1 3.2 31 C py 4.8 2.1 0.3 1.0 3.6 1.0 31 C dz2 0.9 1.1 0.2 0.3 0.6 0.5 31 C dyz 0.0 0.6 0.9 0.0 0.0 2.5 31 C dx2y2 1.4 0.1 0.0 0.1 0.9 0.0 32 H s 0.5 0.1 0.7 0.8 0.6 0.2 32 H pz 0.4 0.1 0.8 0.1 0.1 0.9 32 H py 0.0 0.0 0.1 0.0 0.0 0.0 33 H s 0.5 0.1 0.7 0.8 0.6 0.2 33 H pz 0.4 0.1 0.8 0.1 0.1 0.9 33 H py 0.0 0.0 0.1 0.0 0.0 0.0 34 H s 0.7 0.5 0.5 0.5 0.4 1.0 34 H pz 0.4 0.0 0.0 0.0 0.3 0.2 34 H py 0.3 0.6 0.3 0.3 0.3 0.6 35 H s 0.7 0.5 0.5 0.5 0.4 1.0 35 H pz 0.4 0.0 0.0 0.0 0.3 0.2 35 H py 0.3 0.6 0.3 0.3 0.3 0.6 108 109 110 111 112 113 0.33750 0.34560 0.36094 0.36640 0.40049 0.43839 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 1.1 1.3 0.8 0.2 0 C pz 3.7 1.7 1.2 0.7 0.8 2.1 0 C py 0.0 0.3 1.3 0.8 0.3 0.1 0 C dz2 0.0 0.3 0.0 0.3 0.7 0.1 0 C dyz 3.1 1.0 0.9 0.2 0.0 2.4 0 C dx2y2 0.0 0.2 0.3 0.1 0.0 0.0 1 C s 0.0 0.0 1.1 1.3 0.8 0.2 1 C pz 3.7 1.7 1.2 0.7 0.8 2.1 1 C py 0.0 0.3 1.3 0.8 0.3 0.1 1 C dz2 0.0 0.3 0.0 0.3 0.7 0.1 1 C dyz 3.1 1.0 0.9 0.2 0.0 2.4 1 C dx2y2 0.0 0.2 0.3 0.1 0.0 0.0 2 C s 0.0 1.1 0.0 0.5 0.0 2.4 2 C pz 4.8 0.0 4.8 0.0 1.3 0.0 2 C py 0.0 2.3 0.0 0.2 0.0 5.0 2 C dz2 0.0 0.1 0.0 0.6 0.0 0.2 2 C dyz 1.3 0.0 1.9 0.0 0.0 0.0 2 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.7 3 C s 0.0 0.0 1.1 1.3 0.8 0.2 3 C pz 3.7 1.7 1.2 0.7 0.8 2.1 3 C py 0.0 0.3 1.3 0.8 0.3 0.1 3 C dz2 0.0 0.3 0.0 0.3 0.7 0.1 3 C dyz 3.1 1.0 0.9 0.2 0.0 2.4 3 C dx2y2 0.0 0.2 0.3 0.1 0.0 0.0 4 C s 0.0 0.0 1.1 1.3 0.8 0.2 4 C pz 3.7 1.7 1.2 0.7 0.8 2.1 4 C py 0.0 0.3 1.3 0.8 0.3 0.1 4 C dz2 0.0 0.3 0.0 0.3 0.7 0.1 4 C dyz 3.1 1.0 0.9 0.2 0.0 2.4 4 C dx2y2 0.0 0.2 0.3 0.1 0.0 0.0 5 C s 0.0 1.1 0.0 0.5 0.0 2.4 5 C pz 4.8 0.0 4.8 0.0 1.3 0.0 5 C py 0.0 2.3 0.0 0.2 0.0 5.0 5 C dz2 0.0 0.1 0.0 0.6 0.0 0.2 5 C dyz 1.3 0.0 1.9 0.0 0.0 0.0 5 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.7 6 C s 0.0 0.1 0.1 0.0 1.9 1.1 6 C pz 4.4 3.2 0.3 1.9 0.3 0.1 6 C py 0.1 0.1 1.4 0.5 1.5 3.1 6 C dz2 0.0 0.0 0.1 0.1 1.3 0.0 6 C dyz 1.5 1.6 0.1 0.5 0.0 0.0 6 C dx2y2 0.0 0.0 0.1 0.0 0.1 0.5 7 C s 0.0 0.1 0.1 0.0 1.9 1.1 7 C pz 4.4 3.2 0.3 1.9 0.3 0.1 7 C py 0.1 0.1 1.4 0.5 1.5 3.1 7 C dz2 0.0 0.0 0.1 0.1 1.3 0.0 7 C dyz 1.5 1.6 0.1 0.5 0.0 0.0 7 C dx2y2 0.0 0.0 0.1 0.0 0.1 0.5 8 H s 0.0 1.7 0.0 2.0 0.0 3.3 8 H pz 0.3 0.0 1.1 0.0 0.1 0.0 8 H py 0.0 0.3 0.0 0.7 0.0 0.4 9 C s 0.0 0.1 0.1 0.0 1.9 1.1 9 C pz 4.4 3.2 0.3 1.9 0.3 0.1 9 C py 0.1 0.1 1.4 0.5 1.5 3.1 9 C dz2 0.0 0.0 0.1 0.1 1.3 0.0 9 C dyz 1.5 1.6 0.1 0.5 0.0 0.0 9 C dx2y2 0.0 0.0 0.1 0.0 0.1 0.5 10 C s 0.0 0.1 0.1 0.0 1.9 1.1 10 C pz 4.4 3.2 0.3 1.9 0.3 0.1 10 C py 0.1 0.1 1.4 0.5 1.5 3.1 10 C dz2 0.0 0.0 0.1 0.1 1.3 0.0 10 C dyz 1.5 1.6 0.1 0.5 0.0 0.0 10 C dx2y2 0.0 0.0 0.1 0.0 0.1 0.5 11 H s 0.0 1.7 0.0 2.0 0.0 3.3 11 H pz 0.3 0.0 1.1 0.0 0.1 0.0 11 H py 0.0 0.3 0.0 0.7 0.0 0.4 12 C s 0.2 0.0 0.6 1.5 0.9 0.4 12 C pz 1.6 3.7 1.5 0.5 1.4 1.2 12 C py 0.1 0.0 0.3 1.9 0.3 0.4 12 C dz2 0.0 0.1 0.1 0.0 0.8 0.2 12 C dyz 1.4 2.3 0.9 0.0 0.8 1.3 12 C dx2y2 0.0 0.0 0.1 0.3 0.0 0.0 13 C s 0.2 0.0 0.6 1.5 0.9 0.4 13 C pz 1.6 3.7 1.5 0.5 1.4 1.2 13 C py 0.1 0.0 0.3 1.9 0.3 0.4 13 C dz2 0.0 0.1 0.1 0.0 0.8 0.2 13 C dyz 1.4 2.3 0.9 0.0 0.8 1.3 13 C dx2y2 0.0 0.0 0.1 0.3 0.0 0.0 14 H s 0.1 0.1 2.8 0.7 0.2 2.5 14 H pz 0.6 0.5 0.0 0.6 0.0 0.1 14 H py 0.0 0.0 0.7 0.2 0.0 0.3 15 H s 0.1 0.1 2.8 0.7 0.2 2.5 15 H pz 0.6 0.5 0.0 0.6 0.0 0.1 15 H py 0.0 0.0 0.7 0.2 0.0 0.3 16 C s 0.1 0.5 0.1 0.7 0.3 0.0 16 C pz 1.7 1.5 2.4 3.0 1.7 0.4 16 C py 0.1 1.5 0.6 0.5 0.9 0.5 16 C dz2 0.1 0.0 0.1 0.4 0.1 0.2 16 C dyz 0.3 0.5 0.7 0.6 0.1 0.0 16 C dx2y2 0.0 0.1 0.0 0.0 0.2 0.1 17 C s 0.1 0.5 0.1 0.7 0.3 0.0 17 C pz 1.7 1.5 2.4 3.0 1.7 0.4 17 C py 0.1 1.5 0.6 0.5 0.9 0.5 17 C dz2 0.1 0.0 0.1 0.4 0.1 0.2 17 C dyz 0.3 0.5 0.7 0.6 0.1 0.0 17 C dx2y2 0.0 0.1 0.0 0.0 0.2 0.1 18 C s 0.2 0.0 0.6 1.5 0.9 0.4 18 C pz 1.6 3.7 1.5 0.5 1.4 1.2 18 C py 0.1 0.0 0.3 1.9 0.3 0.4 18 C dz2 0.0 0.1 0.1 0.0 0.8 0.2 18 C dyz 1.4 2.3 0.9 0.0 0.8 1.3 18 C dx2y2 0.0 0.0 0.1 0.3 0.0 0.0 19 C s 0.2 0.0 0.6 1.5 0.9 0.4 19 C pz 1.6 3.7 1.5 0.5 1.4 1.2 19 C py 0.1 0.0 0.3 1.9 0.3 0.4 19 C dz2 0.0 0.1 0.1 0.0 0.8 0.2 19 C dyz 1.4 2.3 0.9 0.0 0.8 1.3 19 C dx2y2 0.0 0.0 0.1 0.3 0.0 0.0 20 H s 0.1 0.1 2.8 0.7 0.2 2.5 20 H pz 0.6 0.5 0.0 0.6 0.0 0.1 20 H py 0.0 0.0 0.7 0.2 0.0 0.3 21 H s 0.1 0.1 2.8 0.7 0.2 2.5 21 H pz 0.6 0.5 0.0 0.6 0.0 0.1 21 H py 0.0 0.0 0.7 0.2 0.0 0.3 22 C s 0.1 0.5 0.1 0.7 0.3 0.0 22 C pz 1.7 1.5 2.4 3.0 1.7 0.4 22 C py 0.1 1.5 0.6 0.5 0.9 0.5 22 C dz2 0.1 0.0 0.1 0.4 0.1 0.2 22 C dyz 0.3 0.5 0.7 0.6 0.1 0.0 22 C dx2y2 0.0 0.1 0.0 0.0 0.2 0.1 23 C s 0.1 0.5 0.1 0.7 0.3 0.0 23 C pz 1.7 1.5 2.4 3.0 1.7 0.4 23 C py 0.1 1.5 0.6 0.5 0.9 0.5 23 C dz2 0.1 0.0 0.1 0.4 0.1 0.2 23 C dyz 0.3 0.5 0.7 0.6 0.1 0.0 23 C dx2y2 0.0 0.1 0.0 0.0 0.2 0.1 24 C s 0.4 0.0 0.3 0.1 0.3 0.1 24 C pz 0.4 0.1 0.2 0.5 3.3 0.3 24 C py 0.3 0.4 0.4 2.9 1.4 0.1 24 C dz2 0.1 0.2 0.1 0.9 0.3 0.0 24 C dyz 0.5 0.0 0.3 0.2 1.2 0.1 24 C dx2y2 0.0 0.1 0.1 0.1 0.0 0.0 25 C s 0.4 0.0 0.3 0.1 0.3 0.1 25 C pz 0.4 0.1 0.2 0.5 3.3 0.3 25 C py 0.3 0.4 0.4 2.9 1.4 0.1 25 C dz2 0.1 0.2 0.1 0.9 0.3 0.0 25 C dyz 0.5 0.0 0.3 0.2 1.2 0.1 25 C dx2y2 0.0 0.1 0.1 0.1 0.0 0.0 26 H s 0.3 1.3 0.5 0.1 1.1 0.8 26 H pz 0.1 0.2 0.4 0.4 0.0 0.1 26 H py 0.1 0.3 0.2 0.0 0.1 0.1 27 H s 0.3 1.3 0.5 0.1 1.1 0.8 27 H pz 0.1 0.2 0.4 0.4 0.0 0.1 27 H py 0.1 0.3 0.2 0.0 0.1 0.1 28 H s 0.2 0.3 0.8 0.3 0.4 0.2 28 H pz 0.1 0.0 0.0 0.0 0.2 0.0 28 H py 0.1 0.0 0.0 0.3 0.4 0.0 29 H s 0.2 0.3 0.8 0.3 0.4 0.2 29 H pz 0.1 0.0 0.0 0.0 0.2 0.0 29 H py 0.1 0.0 0.0 0.3 0.4 0.0 30 C s 0.4 0.0 0.3 0.1 0.3 0.1 30 C pz 0.4 0.1 0.2 0.5 3.3 0.3 30 C py 0.3 0.4 0.4 2.9 1.4 0.1 30 C dz2 0.1 0.2 0.1 0.9 0.3 0.0 30 C dyz 0.5 0.0 0.3 0.2 1.2 0.1 30 C dx2y2 0.0 0.1 0.1 0.1 0.0 0.0 31 C s 0.4 0.0 0.3 0.1 0.3 0.1 31 C pz 0.4 0.1 0.2 0.5 3.3 0.3 31 C py 0.3 0.4 0.4 2.9 1.4 0.1 31 C dz2 0.1 0.2 0.1 0.9 0.3 0.0 31 C dyz 0.5 0.0 0.3 0.2 1.2 0.1 31 C dx2y2 0.0 0.1 0.1 0.1 0.0 0.0 32 H s 0.3 1.3 0.5 0.1 1.1 0.8 32 H pz 0.1 0.2 0.4 0.4 0.0 0.1 32 H py 0.1 0.3 0.2 0.0 0.1 0.1 33 H s 0.3 1.3 0.5 0.1 1.1 0.8 33 H pz 0.1 0.2 0.4 0.4 0.0 0.1 33 H py 0.1 0.3 0.2 0.0 0.1 0.1 34 H s 0.2 0.3 0.8 0.3 0.4 0.2 34 H pz 0.1 0.0 0.0 0.0 0.2 0.0 34 H py 0.1 0.0 0.0 0.3 0.4 0.0 35 H s 0.2 0.3 0.8 0.3 0.4 0.2 35 H pz 0.1 0.0 0.0 0.0 0.2 0.0 35 H py 0.1 0.0 0.0 0.3 0.4 0.0 114 115 116 117 118 119 0.45645 0.46459 0.47636 0.48790 0.50356 0.50393 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 6.1 1.4 0.4 0.3 0.1 0.0 0 C pz 0.1 0.3 0.0 2.3 0.5 0.0 0 C px 0.0 0.0 0.0 0.0 0.0 6.4 0 C py 0.2 0.1 5.0 0.2 1.3 0.0 0 C dz2 0.7 0.5 0.0 0.4 0.1 0.0 0 C dyz 0.0 0.2 0.0 0.5 0.6 0.0 0 C dx2y2 1.3 0.2 1.4 0.0 0.1 0.0 1 C s 6.1 1.4 0.4 0.3 0.1 0.0 1 C pz 0.1 0.3 0.0 2.3 0.5 0.0 1 C px 0.0 0.0 0.0 0.0 0.0 6.4 1 C py 0.2 0.1 5.0 0.2 1.3 0.0 1 C dz2 0.7 0.5 0.0 0.4 0.1 0.0 1 C dyz 0.0 0.2 0.0 0.5 0.6 0.0 1 C dx2y2 1.3 0.2 1.4 0.0 0.1 0.0 2 C s 2.6 0.0 0.0 0.1 0.0 0.0 2 C pz 0.0 4.9 7.0 0.0 4.4 0.0 2 C px 0.0 0.0 0.0 0.0 0.0 8.6 2 C py 2.2 0.0 0.0 1.0 0.0 0.0 2 C dz2 0.5 0.0 0.0 1.4 0.0 0.0 2 C dyz 0.0 0.9 0.0 0.0 0.3 0.0 2 C dx2y2 0.2 0.0 0.0 0.1 0.0 0.0 3 C s 6.1 1.4 0.4 0.3 0.1 0.0 3 C pz 0.1 0.3 0.0 2.3 0.5 0.0 3 C px 0.0 0.0 0.0 0.0 0.0 6.4 3 C py 0.2 0.1 5.0 0.2 1.3 0.0 3 C dz2 0.7 0.5 0.0 0.4 0.1 0.0 3 C dyz 0.0 0.2 0.0 0.5 0.6 0.0 3 C dx2y2 1.3 0.2 1.4 0.0 0.1 0.0 4 C s 6.1 1.4 0.4 0.3 0.1 0.0 4 C pz 0.1 0.3 0.0 2.3 0.5 0.0 4 C px 0.0 0.0 0.0 0.0 0.0 6.4 4 C py 0.2 0.1 5.0 0.2 1.3 0.0 4 C dz2 0.7 0.5 0.0 0.4 0.1 0.0 4 C dyz 0.0 0.2 0.0 0.5 0.6 0.0 4 C dx2y2 1.3 0.2 1.4 0.0 0.1 0.0 5 C s 2.6 0.0 0.0 0.1 0.0 0.0 5 C pz 0.0 4.9 7.0 0.0 4.4 0.0 5 C px 0.0 0.0 0.0 0.0 0.0 8.6 5 C py 2.2 0.0 0.0 1.0 0.0 0.0 5 C dz2 0.5 0.0 0.0 1.4 0.0 0.0 5 C dyz 0.0 0.9 0.0 0.0 0.3 0.0 5 C dx2y2 0.2 0.0 0.0 0.1 0.0 0.0 6 C s 1.0 1.8 0.0 0.0 0.3 0.0 6 C pz 1.8 0.7 5.7 4.7 0.4 0.0 6 C px 0.0 0.0 0.0 0.0 0.0 6.6 6 C py 1.0 1.2 0.0 0.1 2.2 0.0 6 C dz2 0.0 1.0 0.0 0.1 0.3 0.0 6 C dyz 0.3 0.4 0.0 0.1 0.0 0.0 6 C dx2y2 0.2 0.1 0.0 0.0 0.4 0.0 7 C s 1.0 1.8 0.0 0.0 0.3 0.0 7 C pz 1.8 0.7 5.7 4.7 0.4 0.0 7 C px 0.0 0.0 0.0 0.0 0.0 6.6 7 C py 1.0 1.2 0.0 0.1 2.2 0.0 7 C dz2 0.0 1.0 0.0 0.1 0.3 0.0 7 C dyz 0.3 0.4 0.0 0.1 0.0 0.0 7 C dx2y2 0.2 0.1 0.0 0.0 0.4 0.0 8 H s 0.5 0.0 0.0 1.0 0.0 0.0 8 H pz 0.0 0.4 0.8 0.0 0.4 0.0 9 C s 1.0 1.8 0.0 0.0 0.3 0.0 9 C pz 1.8 0.7 5.7 4.7 0.4 0.0 9 C px 0.0 0.0 0.0 0.0 0.0 6.6 9 C py 1.0 1.2 0.0 0.1 2.2 0.0 9 C dz2 0.0 1.0 0.0 0.1 0.3 0.0 9 C dyz 0.3 0.4 0.0 0.1 0.0 0.0 9 C dx2y2 0.2 0.1 0.0 0.0 0.4 0.0 10 C s 1.0 1.8 0.0 0.0 0.3 0.0 10 C pz 1.8 0.7 5.7 4.7 0.4 0.0 10 C px 0.0 0.0 0.0 0.0 0.0 6.6 10 C py 1.0 1.2 0.0 0.1 2.2 0.0 10 C dz2 0.0 1.0 0.0 0.1 0.3 0.0 10 C dyz 0.3 0.4 0.0 0.1 0.0 0.0 10 C dx2y2 0.2 0.1 0.0 0.0 0.4 0.0 11 H s 0.5 0.0 0.0 1.0 0.0 0.0 11 H pz 0.0 0.4 0.8 0.0 0.4 0.0 12 C s 1.1 3.8 0.6 0.7 0.1 0.0 12 C pz 0.2 0.4 0.0 0.5 1.4 0.0 12 C px 0.0 0.0 0.0 0.0 0.0 3.8 12 C py 0.8 0.3 3.0 0.7 0.3 0.0 12 C dz2 0.0 1.0 0.0 1.1 0.0 0.0 12 C dyz 0.1 0.0 0.0 0.1 1.4 0.0 12 C dx2y2 0.5 0.4 1.0 0.0 0.1 0.0 13 C s 1.1 3.8 0.6 0.7 0.1 0.0 13 C pz 0.2 0.4 0.0 0.5 1.4 0.0 13 C px 0.0 0.0 0.0 0.0 0.0 3.8 13 C py 0.8 0.3 3.0 0.7 0.3 0.0 13 C dz2 0.0 1.0 0.0 1.1 0.0 0.0 13 C dyz 0.1 0.0 0.0 0.1 1.4 0.0 13 C dx2y2 0.5 0.4 1.0 0.0 0.1 0.0 14 H s 0.6 0.0 0.0 0.2 2.0 0.0 14 H pz 0.2 0.2 0.5 0.0 0.0 0.0 15 H s 0.6 0.0 0.0 0.2 2.0 0.0 15 H pz 0.2 0.2 0.5 0.0 0.0 0.0 16 C s 0.1 0.7 0.1 0.1 0.2 0.0 16 C pz 1.2 0.9 2.1 2.8 2.8 0.0 16 C px 0.0 0.0 0.0 0.0 0.0 2.5 16 C py 0.1 0.8 0.1 0.5 1.0 0.0 16 C dz2 0.3 0.1 0.0 0.9 0.1 0.0 16 C dyz 0.5 0.0 0.0 0.1 0.4 0.0 16 C dx2y2 0.1 0.1 0.0 0.0 0.3 0.0 17 C s 0.1 0.7 0.1 0.1 0.2 0.0 17 C pz 1.2 0.9 2.1 2.8 2.8 0.0 17 C px 0.0 0.0 0.0 0.0 0.0 2.5 17 C py 0.1 0.8 0.1 0.5 1.0 0.0 17 C dz2 0.3 0.1 0.0 0.9 0.1 0.0 17 C dyz 0.5 0.0 0.0 0.1 0.4 0.0 17 C dx2y2 0.1 0.1 0.0 0.0 0.3 0.0 18 C s 1.1 3.8 0.6 0.7 0.1 0.0 18 C pz 0.2 0.4 0.0 0.5 1.4 0.0 18 C px 0.0 0.0 0.0 0.0 0.0 3.8 18 C py 0.8 0.3 3.0 0.7 0.3 0.0 18 C dz2 0.0 1.0 0.0 1.1 0.0 0.0 18 C dyz 0.1 0.0 0.0 0.1 1.4 0.0 18 C dx2y2 0.5 0.4 1.0 0.0 0.1 0.0 19 C s 1.1 3.8 0.6 0.7 0.1 0.0 19 C pz 0.2 0.4 0.0 0.5 1.4 0.0 19 C px 0.0 0.0 0.0 0.0 0.0 3.8 19 C py 0.8 0.3 3.0 0.7 0.3 0.0 19 C dz2 0.0 1.0 0.0 1.1 0.0 0.0 19 C dyz 0.1 0.0 0.0 0.1 1.4 0.0 19 C dx2y2 0.5 0.4 1.0 0.0 0.1 0.0 20 H s 0.6 0.0 0.0 0.2 2.0 0.0 20 H pz 0.2 0.2 0.5 0.0 0.0 0.0 21 H s 0.6 0.0 0.0 0.2 2.0 0.0 21 H pz 0.2 0.2 0.5 0.0 0.0 0.0 22 C s 0.1 0.7 0.1 0.1 0.2 0.0 22 C pz 1.2 0.9 2.1 2.8 2.8 0.0 22 C px 0.0 0.0 0.0 0.0 0.0 2.5 22 C py 0.1 0.8 0.1 0.5 1.0 0.0 22 C dz2 0.3 0.1 0.0 0.9 0.1 0.0 22 C dyz 0.5 0.0 0.0 0.1 0.4 0.0 22 C dx2y2 0.1 0.1 0.0 0.0 0.3 0.0 23 C s 0.1 0.7 0.1 0.1 0.2 0.0 23 C pz 1.2 0.9 2.1 2.8 2.8 0.0 23 C px 0.0 0.0 0.0 0.0 0.0 2.5 23 C py 0.1 0.8 0.1 0.5 1.0 0.0 23 C dz2 0.3 0.1 0.0 0.9 0.1 0.0 23 C dyz 0.5 0.0 0.0 0.1 0.4 0.0 23 C dx2y2 0.1 0.1 0.0 0.0 0.3 0.0 24 C s 0.0 1.3 0.0 0.3 0.0 0.0 24 C pz 0.4 0.4 0.0 3.6 0.0 0.0 24 C px 0.0 0.0 0.0 0.0 0.0 1.2 24 C py 1.3 1.7 0.3 0.6 3.1 0.0 24 C dz2 0.3 0.0 0.0 0.0 0.3 0.0 24 C dyz 0.1 0.0 0.0 0.8 0.1 0.0 24 C dx2y2 0.1 0.6 0.1 0.0 0.2 0.0 25 C s 0.0 1.3 0.0 0.3 0.0 0.0 25 C pz 0.4 0.4 0.0 3.6 0.0 0.0 25 C px 0.0 0.0 0.0 0.0 0.0 1.2 25 C py 1.3 1.7 0.3 0.6 3.1 0.0 25 C dz2 0.3 0.0 0.0 0.0 0.3 0.0 25 C dyz 0.1 0.0 0.0 0.8 0.1 0.0 25 C dx2y2 0.1 0.6 0.1 0.0 0.2 0.0 26 H s 0.5 0.5 0.1 0.3 1.3 0.0 26 H pz 0.3 0.0 0.2 0.0 0.3 0.0 27 H s 0.5 0.5 0.1 0.3 1.3 0.0 27 H pz 0.3 0.0 0.2 0.0 0.3 0.0 28 H s 0.1 0.5 0.0 0.8 0.6 0.0 28 H pz 0.1 0.2 0.0 0.1 0.0 0.0 28 H py 0.3 0.2 0.1 0.1 0.1 0.0 29 H s 0.1 0.5 0.0 0.8 0.6 0.0 29 H pz 0.1 0.2 0.0 0.1 0.0 0.0 29 H py 0.3 0.2 0.1 0.1 0.1 0.0 30 C s 0.0 1.3 0.0 0.3 0.0 0.0 30 C pz 0.4 0.4 0.0 3.6 0.0 0.0 30 C px 0.0 0.0 0.0 0.0 0.0 1.2 30 C py 1.3 1.7 0.3 0.6 3.1 0.0 30 C dz2 0.3 0.0 0.0 0.0 0.3 0.0 30 C dyz 0.1 0.0 0.0 0.8 0.1 0.0 30 C dx2y2 0.1 0.6 0.1 0.0 0.2 0.0 31 C s 0.0 1.3 0.0 0.3 0.0 0.0 31 C pz 0.4 0.4 0.0 3.6 0.0 0.0 31 C px 0.0 0.0 0.0 0.0 0.0 1.2 31 C py 1.3 1.7 0.3 0.6 3.1 0.0 31 C dz2 0.3 0.0 0.0 0.0 0.3 0.0 31 C dyz 0.1 0.0 0.0 0.8 0.1 0.0 31 C dx2y2 0.1 0.6 0.1 0.0 0.2 0.0 32 H s 0.5 0.5 0.1 0.3 1.3 0.0 32 H pz 0.3 0.0 0.2 0.0 0.3 0.0 33 H s 0.5 0.5 0.1 0.3 1.3 0.0 33 H pz 0.3 0.0 0.2 0.0 0.3 0.0 34 H s 0.1 0.5 0.0 0.8 0.6 0.0 34 H pz 0.1 0.2 0.0 0.1 0.0 0.0 34 H py 0.3 0.2 0.1 0.1 0.1 0.0 35 H s 0.1 0.5 0.0 0.8 0.6 0.0 35 H pz 0.1 0.2 0.0 0.1 0.0 0.0 35 H py 0.3 0.2 0.1 0.1 0.1 0.0 120 121 122 123 124 125 0.51244 0.51548 0.52318 0.53364 0.53449 0.54351 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.1 0.0 0.2 0.0 0 C pz 0.1 0.0 0.7 0.0 4.4 0.0 0 C px 0.0 1.5 0.0 3.7 0.0 0.5 0 C py 0.4 0.0 3.2 0.0 0.4 0.0 0 C dz2 0.1 0.0 0.1 0.0 0.2 0.0 0 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 0 C dx2y2 0.0 0.0 0.5 0.0 0.0 0.0 1 C s 0.0 0.0 0.1 0.0 0.2 0.0 1 C pz 0.1 0.0 0.7 0.0 4.4 0.0 1 C px 0.0 1.5 0.0 3.7 0.0 0.5 1 C py 0.4 0.0 3.2 0.0 0.4 0.0 1 C dz2 0.1 0.0 0.1 0.0 0.2 0.0 1 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 1 C dx2y2 0.0 0.0 0.5 0.0 0.0 0.0 2 C s 0.2 0.0 0.6 0.0 0.0 0.0 2 C pz 0.0 0.0 0.0 0.0 1.1 0.0 2 C px 0.0 0.0 0.0 7.8 0.0 15.9 2 C py 0.2 0.0 0.2 0.0 0.0 0.0 2 C dz2 0.5 0.0 0.8 0.0 0.0 0.0 2 C dyz 0.0 0.0 0.0 0.0 1.6 0.0 2 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 3 C s 0.0 0.0 0.1 0.0 0.2 0.0 3 C pz 0.1 0.0 0.7 0.0 4.4 0.0 3 C px 0.0 1.5 0.0 3.7 0.0 0.5 3 C py 0.4 0.0 3.2 0.0 0.4 0.0 3 C dz2 0.1 0.0 0.1 0.0 0.2 0.0 3 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 3 C dx2y2 0.0 0.0 0.5 0.0 0.0 0.0 4 C s 0.0 0.0 0.1 0.0 0.2 0.0 4 C pz 0.1 0.0 0.7 0.0 4.4 0.0 4 C px 0.0 1.5 0.0 3.7 0.0 0.5 4 C py 0.4 0.0 3.2 0.0 0.4 0.0 4 C dz2 0.1 0.0 0.1 0.0 0.2 0.0 4 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 4 C dx2y2 0.0 0.0 0.5 0.0 0.0 0.0 5 C s 0.2 0.0 0.6 0.0 0.0 0.0 5 C pz 0.0 0.0 0.0 0.0 1.1 0.0 5 C px 0.0 0.0 0.0 7.8 0.0 15.9 5 C py 0.2 0.0 0.2 0.0 0.0 0.0 5 C dz2 0.5 0.0 0.8 0.0 0.0 0.0 5 C dyz 0.0 0.0 0.0 0.0 1.6 0.0 5 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 6 C s 0.7 0.0 0.1 0.0 0.3 0.0 6 C pz 3.7 0.0 3.6 0.0 3.0 0.0 6 C px 0.0 5.4 0.0 0.2 0.0 11.8 6 C py 0.2 0.0 0.0 0.0 0.2 0.0 6 C dz2 0.0 0.0 0.1 0.0 0.2 0.0 6 C dyz 0.1 0.0 0.2 0.0 1.6 0.0 6 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 7 C s 0.7 0.0 0.1 0.0 0.3 0.0 7 C pz 3.7 0.0 3.6 0.0 3.0 0.0 7 C px 0.0 5.4 0.0 0.2 0.0 11.8 7 C py 0.2 0.0 0.0 0.0 0.2 0.0 7 C dz2 0.0 0.0 0.1 0.0 0.2 0.0 7 C dyz 0.1 0.0 0.2 0.0 1.6 0.0 7 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 8 H s 0.3 0.0 0.7 0.0 0.0 0.0 8 H pz 0.0 0.0 0.0 0.0 0.3 0.0 8 H px 0.0 0.0 0.0 0.0 0.0 0.1 8 H py 0.0 0.0 0.1 0.0 0.0 0.0 9 C s 0.7 0.0 0.1 0.0 0.3 0.0 9 C pz 3.7 0.0 3.6 0.0 3.0 0.0 9 C px 0.0 5.4 0.0 0.2 0.0 11.8 9 C py 0.2 0.0 0.0 0.0 0.2 0.0 9 C dz2 0.0 0.0 0.1 0.0 0.2 0.0 9 C dyz 0.1 0.0 0.2 0.0 1.6 0.0 9 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 10 C s 0.7 0.0 0.1 0.0 0.3 0.0 10 C pz 3.7 0.0 3.6 0.0 3.0 0.0 10 C px 0.0 5.4 0.0 0.2 0.0 11.8 10 C py 0.2 0.0 0.0 0.0 0.2 0.0 10 C dz2 0.0 0.0 0.1 0.0 0.2 0.0 10 C dyz 0.1 0.0 0.2 0.0 1.6 0.0 10 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 11 H s 0.3 0.0 0.7 0.0 0.0 0.0 11 H pz 0.0 0.0 0.0 0.0 0.3 0.0 11 H px 0.0 0.0 0.0 0.0 0.0 0.1 11 H py 0.0 0.0 0.1 0.0 0.0 0.0 12 C s 3.0 0.0 0.1 0.0 0.1 0.0 12 C pz 0.1 0.0 0.0 0.0 1.2 0.0 12 C px 0.0 6.9 0.0 2.2 0.0 0.2 12 C py 1.0 0.0 5.6 0.0 0.0 0.0 12 C dz2 0.6 0.0 0.4 0.0 0.0 0.0 12 C dyz 0.0 0.0 0.0 0.0 0.4 0.0 12 C dx2y2 1.2 0.0 0.6 0.0 0.0 0.0 13 C s 3.0 0.0 0.1 0.0 0.1 0.0 13 C pz 0.1 0.0 0.0 0.0 1.2 0.0 13 C px 0.0 6.9 0.0 2.2 0.0 0.2 13 C py 1.0 0.0 5.6 0.0 0.0 0.0 13 C dz2 0.6 0.0 0.4 0.0 0.0 0.0 13 C dyz 0.0 0.0 0.0 0.0 0.4 0.0 13 C dx2y2 1.2 0.0 0.6 0.0 0.0 0.0 14 H s 0.2 0.0 0.1 0.0 0.1 0.0 14 H pz 0.0 0.0 0.9 0.0 0.6 0.0 15 H s 0.2 0.0 0.1 0.0 0.1 0.0 15 H pz 0.0 0.0 0.9 0.0 0.6 0.0 16 C s 2.4 0.0 0.2 0.0 0.2 0.0 16 C pz 2.3 0.0 2.4 0.0 3.2 0.0 16 C px 0.0 6.7 0.0 6.7 0.0 4.0 16 C py 1.0 0.0 0.3 0.0 0.0 0.0 16 C dz2 0.4 0.0 0.3 0.0 0.3 0.0 16 C dyz 0.4 0.0 0.0 0.0 1.2 0.0 16 C dx2y2 0.4 0.0 0.0 0.0 0.0 0.0 17 C s 2.4 0.0 0.2 0.0 0.2 0.0 17 C pz 2.3 0.0 2.4 0.0 3.2 0.0 17 C px 0.0 6.7 0.0 6.7 0.0 4.0 17 C py 1.0 0.0 0.3 0.0 0.0 0.0 17 C dz2 0.4 0.0 0.3 0.0 0.3 0.0 17 C dyz 0.4 0.0 0.0 0.0 1.2 0.0 17 C dx2y2 0.4 0.0 0.0 0.0 0.0 0.0 18 C s 3.0 0.0 0.1 0.0 0.1 0.0 18 C pz 0.1 0.0 0.0 0.0 1.2 0.0 18 C px 0.0 6.9 0.0 2.2 0.0 0.2 18 C py 1.0 0.0 5.6 0.0 0.0 0.0 18 C dz2 0.6 0.0 0.4 0.0 0.0 0.0 18 C dyz 0.0 0.0 0.0 0.0 0.4 0.0 18 C dx2y2 1.2 0.0 0.6 0.0 0.0 0.0 19 C s 3.0 0.0 0.1 0.0 0.1 0.0 19 C pz 0.1 0.0 0.0 0.0 1.2 0.0 19 C px 0.0 6.9 0.0 2.2 0.0 0.2 19 C py 1.0 0.0 5.6 0.0 0.0 0.0 19 C dz2 0.6 0.0 0.4 0.0 0.0 0.0 19 C dyz 0.0 0.0 0.0 0.0 0.4 0.0 19 C dx2y2 1.2 0.0 0.6 0.0 0.0 0.0 20 H s 0.2 0.0 0.1 0.0 0.1 0.0 20 H pz 0.0 0.0 0.9 0.0 0.6 0.0 21 H s 0.2 0.0 0.1 0.0 0.1 0.0 21 H pz 0.0 0.0 0.9 0.0 0.6 0.0 22 C s 2.4 0.0 0.2 0.0 0.2 0.0 22 C pz 2.3 0.0 2.4 0.0 3.2 0.0 22 C px 0.0 6.7 0.0 6.7 0.0 4.0 22 C py 1.0 0.0 0.3 0.0 0.0 0.0 22 C dz2 0.4 0.0 0.3 0.0 0.3 0.0 22 C dyz 0.4 0.0 0.0 0.0 1.2 0.0 22 C dx2y2 0.4 0.0 0.0 0.0 0.0 0.0 23 C s 2.4 0.0 0.2 0.0 0.2 0.0 23 C pz 2.3 0.0 2.4 0.0 3.2 0.0 23 C px 0.0 6.7 0.0 6.7 0.0 4.0 23 C py 1.0 0.0 0.3 0.0 0.0 0.0 23 C dz2 0.4 0.0 0.3 0.0 0.3 0.0 23 C dyz 0.4 0.0 0.0 0.0 1.2 0.0 23 C dx2y2 0.4 0.0 0.0 0.0 0.0 0.0 24 C s 1.8 0.0 0.8 0.0 0.2 0.0 24 C pz 1.2 0.0 0.2 0.0 1.1 0.0 24 C px 0.0 4.5 0.0 8.2 0.0 0.1 24 C py 0.1 0.0 1.3 0.0 1.6 0.0 24 C dz2 0.3 0.0 0.0 0.0 0.6 0.0 24 C dyz 0.0 0.0 0.0 0.0 0.2 0.0 24 C dx2y2 0.3 0.0 0.7 0.0 0.0 0.0 25 C s 1.8 0.0 0.8 0.0 0.2 0.0 25 C pz 1.2 0.0 0.2 0.0 1.1 0.0 25 C px 0.0 4.5 0.0 8.2 0.0 0.1 25 C py 0.1 0.0 1.3 0.0 1.6 0.0 25 C dz2 0.3 0.0 0.0 0.0 0.6 0.0 25 C dyz 0.0 0.0 0.0 0.0 0.2 0.0 25 C dx2y2 0.3 0.0 0.7 0.0 0.0 0.0 26 H s 0.7 0.0 0.1 0.0 0.2 0.0 26 H pz 0.3 0.0 0.3 0.0 0.6 0.0 27 H s 0.7 0.0 0.1 0.0 0.2 0.0 27 H pz 0.3 0.0 0.3 0.0 0.6 0.0 28 H s 1.0 0.0 0.8 0.0 0.3 0.0 28 H pz 0.0 0.0 0.0 0.0 0.2 0.0 28 H py 0.1 0.0 0.1 0.0 0.6 0.0 29 H s 1.0 0.0 0.8 0.0 0.3 0.0 29 H pz 0.0 0.0 0.0 0.0 0.2 0.0 29 H py 0.1 0.0 0.1 0.0 0.6 0.0 30 C s 1.8 0.0 0.8 0.0 0.2 0.0 30 C pz 1.2 0.0 0.2 0.0 1.1 0.0 30 C px 0.0 4.5 0.0 8.2 0.0 0.1 30 C py 0.1 0.0 1.3 0.0 1.6 0.0 30 C dz2 0.3 0.0 0.0 0.0 0.6 0.0 30 C dyz 0.0 0.0 0.0 0.0 0.2 0.0 30 C dx2y2 0.3 0.0 0.7 0.0 0.0 0.0 31 C s 1.8 0.0 0.8 0.0 0.2 0.0 31 C pz 1.2 0.0 0.2 0.0 1.1 0.0 31 C px 0.0 4.5 0.0 8.2 0.0 0.1 31 C py 0.1 0.0 1.3 0.0 1.6 0.0 31 C dz2 0.3 0.0 0.0 0.0 0.6 0.0 31 C dyz 0.0 0.0 0.0 0.0 0.2 0.0 31 C dx2y2 0.3 0.0 0.7 0.0 0.0 0.0 32 H s 0.7 0.0 0.1 0.0 0.2 0.0 32 H pz 0.3 0.0 0.3 0.0 0.6 0.0 33 H s 0.7 0.0 0.1 0.0 0.2 0.0 33 H pz 0.3 0.0 0.3 0.0 0.6 0.0 34 H s 1.0 0.0 0.8 0.0 0.3 0.0 34 H pz 0.0 0.0 0.0 0.0 0.2 0.0 34 H py 0.1 0.0 0.1 0.0 0.6 0.0 35 H s 1.0 0.0 0.8 0.0 0.3 0.0 35 H pz 0.0 0.0 0.0 0.0 0.2 0.0 35 H py 0.1 0.0 0.1 0.0 0.6 0.0 126 127 128 129 130 131 0.54975 0.55974 0.56013 0.56286 0.56460 0.56956 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.0 7.0 1.0 1.1 0.3 0 C pz 0.9 0.0 0.0 0.5 1.7 0.4 0 C px 0.0 4.1 0.0 0.0 0.0 0.0 0 C py 3.9 0.0 0.3 1.4 1.5 2.4 0 C dz2 0.1 0.0 0.3 1.0 0.1 0.1 0 C dyz 0.1 0.0 0.0 0.0 0.0 0.1 0 C dx2y2 0.5 0.0 1.1 0.4 0.5 0.4 1 C s 0.1 0.0 7.0 1.0 1.1 0.3 1 C pz 0.9 0.0 0.0 0.5 1.7 0.4 1 C px 0.0 4.1 0.0 0.0 0.0 0.0 1 C py 3.9 0.0 0.3 1.4 1.5 2.4 1 C dz2 0.1 0.0 0.3 1.0 0.1 0.1 1 C dyz 0.1 0.0 0.0 0.0 0.0 0.1 1 C dx2y2 0.5 0.0 1.1 0.4 0.5 0.4 2 C s 0.0 0.0 4.8 0.0 2.8 0.8 2 C pz 5.3 0.0 0.0 3.2 0.0 0.0 2 C py 0.0 0.0 0.9 0.0 1.0 1.9 2 C dz2 0.0 0.0 0.3 0.0 0.1 0.1 2 C dyz 1.1 0.0 0.0 0.0 0.0 0.0 2 C dx2y2 0.0 0.0 0.4 0.0 0.8 0.5 3 C s 0.1 0.0 7.0 1.0 1.1 0.3 3 C pz 0.9 0.0 0.0 0.5 1.7 0.4 3 C px 0.0 4.1 0.0 0.0 0.0 0.0 3 C py 3.9 0.0 0.3 1.4 1.5 2.4 3 C dz2 0.1 0.0 0.3 1.0 0.1 0.1 3 C dyz 0.1 0.0 0.0 0.0 0.0 0.1 3 C dx2y2 0.5 0.0 1.1 0.4 0.5 0.4 4 C s 0.1 0.0 7.0 1.0 1.1 0.3 4 C pz 0.9 0.0 0.0 0.5 1.7 0.4 4 C px 0.0 4.1 0.0 0.0 0.0 0.0 4 C py 3.9 0.0 0.3 1.4 1.5 2.4 4 C dz2 0.1 0.0 0.3 1.0 0.1 0.1 4 C dyz 0.1 0.0 0.0 0.0 0.0 0.1 4 C dx2y2 0.5 0.0 1.1 0.4 0.5 0.4 5 C s 0.0 0.0 4.8 0.0 2.8 0.8 5 C pz 5.3 0.0 0.0 3.2 0.0 0.0 5 C py 0.0 0.0 0.9 0.0 1.0 1.9 5 C dz2 0.0 0.0 0.3 0.0 0.1 0.1 5 C dyz 1.1 0.0 0.0 0.0 0.0 0.0 5 C dx2y2 0.0 0.0 0.4 0.0 0.8 0.5 6 C s 1.3 0.0 3.5 0.5 0.5 0.0 6 C pz 0.2 0.0 0.1 2.5 1.4 0.7 6 C px 0.0 8.0 0.0 0.0 0.0 0.0 6 C py 0.4 0.0 0.6 0.5 0.1 0.2 6 C dz2 0.6 0.0 0.2 0.5 0.2 0.1 6 C dyz 0.2 0.0 0.0 0.0 0.8 0.3 6 C dx2y2 0.1 0.0 0.3 0.2 0.1 0.0 7 C s 1.3 0.0 3.5 0.5 0.5 0.0 7 C pz 0.2 0.0 0.1 2.5 1.4 0.7 7 C px 0.0 8.0 0.0 0.0 0.0 0.0 7 C py 0.4 0.0 0.6 0.5 0.1 0.2 7 C dz2 0.6 0.0 0.2 0.5 0.2 0.1 7 C dyz 0.2 0.0 0.0 0.0 0.8 0.3 7 C dx2y2 0.1 0.0 0.3 0.2 0.1 0.0 8 H s 0.0 0.0 0.6 0.0 1.9 1.7 8 H pz 1.4 0.0 0.0 0.1 0.0 0.0 9 C s 1.3 0.0 3.5 0.5 0.5 0.0 9 C pz 0.2 0.0 0.1 2.5 1.4 0.7 9 C px 0.0 8.0 0.0 0.0 0.0 0.0 9 C py 0.4 0.0 0.6 0.5 0.1 0.2 9 C dz2 0.6 0.0 0.2 0.5 0.2 0.1 9 C dyz 0.2 0.0 0.0 0.0 0.8 0.3 9 C dx2y2 0.1 0.0 0.3 0.2 0.1 0.0 10 C s 1.3 0.0 3.5 0.5 0.5 0.0 10 C pz 0.2 0.0 0.1 2.5 1.4 0.7 10 C px 0.0 8.0 0.0 0.0 0.0 0.0 10 C py 0.4 0.0 0.6 0.5 0.1 0.2 10 C dz2 0.6 0.0 0.2 0.5 0.2 0.1 10 C dyz 0.2 0.0 0.0 0.0 0.8 0.3 10 C dx2y2 0.1 0.0 0.3 0.2 0.1 0.0 11 H s 0.0 0.0 0.6 0.0 1.9 1.7 11 H pz 1.4 0.0 0.0 0.1 0.0 0.0 12 C s 0.5 0.0 3.6 0.1 0.1 0.2 12 C pz 0.7 0.0 0.2 4.3 2.5 0.5 12 C px 0.0 0.4 0.0 0.0 0.0 0.0 12 C py 3.2 0.0 0.2 0.4 0.7 1.2 12 C dz2 0.0 0.0 0.2 0.1 0.1 0.2 12 C dyz 0.0 0.0 0.0 0.0 0.2 0.5 12 C dx2y2 0.7 0.0 0.6 0.0 0.0 0.2 13 C s 0.5 0.0 3.6 0.1 0.1 0.2 13 C pz 0.7 0.0 0.2 4.3 2.5 0.5 13 C px 0.0 0.4 0.0 0.0 0.0 0.0 13 C py 3.2 0.0 0.2 0.4 0.7 1.2 13 C dz2 0.0 0.0 0.2 0.1 0.1 0.2 13 C dyz 0.0 0.0 0.0 0.0 0.2 0.5 13 C dx2y2 0.7 0.0 0.6 0.0 0.0 0.2 14 H s 0.9 0.0 0.5 0.3 0.4 0.1 14 H pz 0.0 0.0 0.0 0.0 0.3 0.4 15 H s 0.9 0.0 0.5 0.3 0.4 0.1 15 H pz 0.0 0.0 0.0 0.0 0.3 0.4 16 C s 0.9 0.0 1.2 0.6 0.1 0.7 16 C pz 2.1 0.0 0.2 1.2 2.8 1.2 16 C px 0.0 2.3 0.0 0.0 0.0 0.0 16 C py 0.2 0.0 0.2 0.7 0.1 2.7 16 C dz2 0.0 0.0 0.1 1.3 0.0 0.0 16 C dyz 0.2 0.0 0.0 0.1 0.9 0.2 16 C dx2y2 0.2 0.0 0.1 0.1 0.2 0.5 17 C s 0.9 0.0 1.2 0.6 0.1 0.7 17 C pz 2.1 0.0 0.2 1.2 2.8 1.2 17 C px 0.0 2.3 0.0 0.0 0.0 0.0 17 C py 0.2 0.0 0.2 0.7 0.1 2.7 17 C dz2 0.0 0.0 0.1 1.3 0.0 0.0 17 C dyz 0.2 0.0 0.0 0.1 0.9 0.2 17 C dx2y2 0.2 0.0 0.1 0.1 0.2 0.5 18 C s 0.5 0.0 3.6 0.1 0.1 0.2 18 C pz 0.7 0.0 0.2 4.3 2.5 0.5 18 C px 0.0 0.4 0.0 0.0 0.0 0.0 18 C py 3.2 0.0 0.2 0.4 0.7 1.2 18 C dz2 0.0 0.0 0.2 0.1 0.1 0.2 18 C dyz 0.0 0.0 0.0 0.0 0.2 0.5 18 C dx2y2 0.7 0.0 0.6 0.0 0.0 0.2 19 C s 0.5 0.0 3.6 0.1 0.1 0.2 19 C pz 0.7 0.0 0.2 4.3 2.5 0.5 19 C px 0.0 0.4 0.0 0.0 0.0 0.0 19 C py 3.2 0.0 0.2 0.4 0.7 1.2 19 C dz2 0.0 0.0 0.2 0.1 0.1 0.2 19 C dyz 0.0 0.0 0.0 0.0 0.2 0.5 19 C dx2y2 0.7 0.0 0.6 0.0 0.0 0.2 20 H s 0.9 0.0 0.5 0.3 0.4 0.1 20 H pz 0.0 0.0 0.0 0.0 0.3 0.4 21 H s 0.9 0.0 0.5 0.3 0.4 0.1 21 H pz 0.0 0.0 0.0 0.0 0.3 0.4 22 C s 0.9 0.0 1.2 0.6 0.1 0.7 22 C pz 2.1 0.0 0.2 1.2 2.8 1.2 22 C px 0.0 2.3 0.0 0.0 0.0 0.0 22 C py 0.2 0.0 0.2 0.7 0.1 2.7 22 C dz2 0.0 0.0 0.1 1.3 0.0 0.0 22 C dyz 0.2 0.0 0.0 0.1 0.9 0.2 22 C dx2y2 0.2 0.0 0.1 0.1 0.2 0.5 23 C s 0.9 0.0 1.2 0.6 0.1 0.7 23 C pz 2.1 0.0 0.2 1.2 2.8 1.2 23 C px 0.0 2.3 0.0 0.0 0.0 0.0 23 C py 0.2 0.0 0.2 0.7 0.1 2.7 23 C dz2 0.0 0.0 0.1 1.3 0.0 0.0 23 C dyz 0.2 0.0 0.0 0.1 0.9 0.2 23 C dx2y2 0.2 0.0 0.1 0.1 0.2 0.5 24 C s 0.3 0.0 0.6 1.3 0.2 0.1 24 C pz 0.5 0.0 0.1 3.1 0.3 0.2 24 C px 0.0 10.1 0.0 0.0 0.0 0.0 24 C py 0.7 0.0 0.1 0.3 2.3 4.8 24 C dz2 0.2 0.0 0.0 0.0 0.2 0.1 24 C dyz 0.0 0.0 0.0 0.3 0.2 0.4 24 C dx2y2 0.0 0.0 0.1 0.1 0.2 0.4 25 C s 0.3 0.0 0.6 1.3 0.2 0.1 25 C pz 0.5 0.0 0.1 3.1 0.3 0.2 25 C px 0.0 10.1 0.0 0.0 0.0 0.0 25 C py 0.7 0.0 0.1 0.3 2.3 4.8 25 C dz2 0.2 0.0 0.0 0.0 0.2 0.1 25 C dyz 0.0 0.0 0.0 0.3 0.2 0.4 25 C dx2y2 0.0 0.0 0.1 0.1 0.2 0.4 26 H s 0.5 0.0 0.1 0.0 0.5 2.1 26 H pz 0.5 0.0 0.0 0.1 0.7 0.1 27 H s 0.5 0.0 0.1 0.0 0.5 2.1 27 H pz 0.5 0.0 0.0 0.1 0.7 0.1 28 H s 0.1 0.0 0.1 0.4 0.2 0.4 28 H pz 0.1 0.0 0.0 0.0 0.2 0.0 28 H py 0.2 0.0 0.0 0.0 0.5 0.1 29 H s 0.1 0.0 0.1 0.4 0.2 0.4 29 H pz 0.1 0.0 0.0 0.0 0.2 0.0 29 H py 0.2 0.0 0.0 0.0 0.5 0.1 30 C s 0.3 0.0 0.6 1.3 0.2 0.1 30 C pz 0.5 0.0 0.1 3.1 0.3 0.2 30 C px 0.0 10.1 0.0 0.0 0.0 0.0 30 C py 0.7 0.0 0.1 0.3 2.3 4.8 30 C dz2 0.2 0.0 0.0 0.0 0.2 0.1 30 C dyz 0.0 0.0 0.0 0.3 0.2 0.4 30 C dx2y2 0.0 0.0 0.1 0.1 0.2 0.4 31 C s 0.3 0.0 0.6 1.3 0.2 0.1 31 C pz 0.5 0.0 0.1 3.1 0.3 0.2 31 C px 0.0 10.1 0.0 0.0 0.0 0.0 31 C py 0.7 0.0 0.1 0.3 2.3 4.8 31 C dz2 0.2 0.0 0.0 0.0 0.2 0.1 31 C dyz 0.0 0.0 0.0 0.3 0.2 0.4 31 C dx2y2 0.0 0.0 0.1 0.1 0.2 0.4 32 H s 0.5 0.0 0.1 0.0 0.5 2.1 32 H pz 0.5 0.0 0.0 0.1 0.7 0.1 33 H s 0.5 0.0 0.1 0.0 0.5 2.1 33 H pz 0.5 0.0 0.0 0.1 0.7 0.1 34 H s 0.1 0.0 0.1 0.4 0.2 0.4 34 H pz 0.1 0.0 0.0 0.0 0.2 0.0 34 H py 0.2 0.0 0.0 0.0 0.5 0.1 35 H s 0.1 0.0 0.1 0.4 0.2 0.4 35 H pz 0.1 0.0 0.0 0.0 0.2 0.0 35 H py 0.2 0.0 0.0 0.0 0.5 0.1 132 133 134 135 136 137 0.57109 0.57146 0.57792 0.58837 0.59547 0.59829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 1.6 0.3 2.3 0.0 0.2 0 C pz 0.0 1.2 0.0 1.2 0.0 1.5 0 C px 0.3 0.0 0.0 0.0 1.9 0.0 0 C py 0.0 0.0 0.2 0.0 0.0 0.8 0 C dz2 0.0 0.0 0.3 0.2 0.0 0.0 0 C dx2y2 0.0 0.2 0.1 0.5 0.0 0.0 1 C s 0.0 1.6 0.3 2.3 0.0 0.2 1 C pz 0.0 1.2 0.0 1.2 0.0 1.5 1 C px 0.3 0.0 0.0 0.0 1.9 0.0 1 C py 0.0 0.0 0.2 0.0 0.0 0.8 1 C dz2 0.0 0.0 0.3 0.2 0.0 0.0 1 C dx2y2 0.0 0.2 0.1 0.5 0.0 0.0 2 C s 0.0 0.0 0.0 3.2 0.0 1.1 2 C pz 0.0 0.5 3.4 0.0 0.0 0.0 2 C px 0.0 0.0 0.0 0.0 7.0 0.0 2 C py 0.0 0.0 0.0 0.3 0.0 0.2 2 C dz2 0.0 0.0 0.0 0.3 0.0 0.7 2 C dx2y2 0.0 0.0 0.0 0.9 0.0 0.8 3 C s 0.0 1.6 0.3 2.3 0.0 0.2 3 C pz 0.0 1.2 0.0 1.2 0.0 1.5 3 C px 0.3 0.0 0.0 0.0 1.9 0.0 3 C py 0.0 0.0 0.2 0.0 0.0 0.8 3 C dz2 0.0 0.0 0.3 0.2 0.0 0.0 3 C dx2y2 0.0 0.2 0.1 0.5 0.0 0.0 4 C s 0.0 1.6 0.3 2.3 0.0 0.2 4 C pz 0.0 1.2 0.0 1.2 0.0 1.5 4 C px 0.3 0.0 0.0 0.0 1.9 0.0 4 C py 0.0 0.0 0.2 0.0 0.0 0.8 4 C dz2 0.0 0.0 0.3 0.2 0.0 0.0 4 C dx2y2 0.0 0.2 0.1 0.5 0.0 0.0 5 C s 0.0 0.0 0.0 3.2 0.0 1.1 5 C pz 0.0 0.5 3.4 0.0 0.0 0.0 5 C px 0.0 0.0 0.0 0.0 7.0 0.0 5 C py 0.0 0.0 0.0 0.3 0.0 0.2 5 C dz2 0.0 0.0 0.0 0.3 0.0 0.7 5 C dx2y2 0.0 0.0 0.0 0.9 0.0 0.8 6 C s 0.0 3.2 0.5 0.0 0.0 0.3 6 C pz 0.0 0.7 0.3 3.0 0.0 0.3 6 C px 10.6 0.0 0.0 0.0 6.7 0.0 6 C py 0.0 0.6 0.4 0.0 0.0 0.2 6 C dz2 0.0 0.3 0.2 0.0 0.0 0.1 6 C dyz 0.0 0.0 0.2 0.0 0.0 0.0 6 C dx2y2 0.0 0.5 0.1 0.0 0.0 0.1 6 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 7 C s 0.0 3.2 0.5 0.0 0.0 0.3 7 C pz 0.0 0.7 0.3 3.0 0.0 0.3 7 C px 10.6 0.0 0.0 0.0 6.7 0.0 7 C py 0.0 0.6 0.4 0.0 0.0 0.2 7 C dz2 0.0 0.3 0.2 0.0 0.0 0.1 7 C dyz 0.0 0.0 0.2 0.0 0.0 0.0 7 C dx2y2 0.0 0.5 0.1 0.0 0.0 0.1 7 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 8 H s 0.0 0.0 0.0 1.4 0.0 1.1 9 C s 0.0 3.2 0.5 0.0 0.0 0.3 9 C pz 0.0 0.7 0.3 3.0 0.0 0.3 9 C px 10.6 0.0 0.0 0.0 6.7 0.0 9 C py 0.0 0.6 0.4 0.0 0.0 0.2 9 C dz2 0.0 0.3 0.2 0.0 0.0 0.1 9 C dyz 0.0 0.0 0.2 0.0 0.0 0.0 9 C dx2y2 0.0 0.5 0.1 0.0 0.0 0.1 9 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 10 C s 0.0 3.2 0.5 0.0 0.0 0.3 10 C pz 0.0 0.7 0.3 3.0 0.0 0.3 10 C px 10.6 0.0 0.0 0.0 6.7 0.0 10 C py 0.0 0.6 0.4 0.0 0.0 0.2 10 C dz2 0.0 0.3 0.2 0.0 0.0 0.1 10 C dyz 0.0 0.0 0.2 0.0 0.0 0.0 10 C dx2y2 0.0 0.5 0.1 0.0 0.0 0.1 10 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 11 H s 0.0 0.0 0.0 1.4 0.0 1.1 12 C s 0.0 6.4 0.0 2.7 0.0 0.1 12 C pz 0.0 0.2 2.4 0.8 0.0 0.1 12 C px 1.3 0.0 0.0 0.0 2.8 0.0 12 C py 0.0 0.4 0.2 0.1 0.0 0.7 12 C dz2 0.0 0.5 0.0 0.3 0.0 0.2 12 C dx2y2 0.0 1.3 0.0 0.6 0.0 0.0 13 C s 0.0 6.4 0.0 2.7 0.0 0.1 13 C pz 0.0 0.2 2.4 0.8 0.0 0.1 13 C px 1.3 0.0 0.0 0.0 2.8 0.0 13 C py 0.0 0.4 0.2 0.1 0.0 0.7 13 C dz2 0.0 0.5 0.0 0.3 0.0 0.2 13 C dx2y2 0.0 1.3 0.0 0.6 0.0 0.0 14 H s 0.0 0.6 0.2 0.0 0.0 0.2 14 H pz 0.0 0.0 0.0 0.0 0.0 0.1 15 H s 0.0 0.6 0.2 0.0 0.0 0.2 15 H pz 0.0 0.0 0.0 0.0 0.0 0.1 16 C s 0.0 2.7 1.5 3.1 0.0 0.9 16 C pz 0.0 0.6 2.7 0.0 0.0 4.2 16 C px 11.3 0.0 0.0 0.0 0.2 0.0 16 C py 0.0 0.6 0.7 0.3 0.0 0.3 16 C dz2 0.0 0.0 0.2 0.2 0.0 0.1 16 C dx2y2 0.0 0.2 0.5 0.7 0.0 0.0 16 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 17 C s 0.0 2.7 1.5 3.1 0.0 0.9 17 C pz 0.0 0.6 2.7 0.0 0.0 4.2 17 C px 11.3 0.0 0.0 0.0 0.2 0.0 17 C py 0.0 0.6 0.7 0.3 0.0 0.3 17 C dz2 0.0 0.0 0.2 0.2 0.0 0.1 17 C dx2y2 0.0 0.2 0.5 0.7 0.0 0.0 17 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 18 C s 0.0 6.4 0.0 2.7 0.0 0.1 18 C pz 0.0 0.2 2.4 0.8 0.0 0.1 18 C px 1.3 0.0 0.0 0.0 2.8 0.0 18 C py 0.0 0.4 0.2 0.1 0.0 0.7 18 C dz2 0.0 0.5 0.0 0.3 0.0 0.2 18 C dx2y2 0.0 1.3 0.0 0.6 0.0 0.0 19 C s 0.0 6.4 0.0 2.7 0.0 0.1 19 C pz 0.0 0.2 2.4 0.8 0.0 0.1 19 C px 1.3 0.0 0.0 0.0 2.8 0.0 19 C py 0.0 0.4 0.2 0.1 0.0 0.7 19 C dz2 0.0 0.5 0.0 0.3 0.0 0.2 19 C dx2y2 0.0 1.3 0.0 0.6 0.0 0.0 20 H s 0.0 0.6 0.2 0.0 0.0 0.2 20 H pz 0.0 0.0 0.0 0.0 0.0 0.1 21 H s 0.0 0.6 0.2 0.0 0.0 0.2 21 H pz 0.0 0.0 0.0 0.0 0.0 0.1 22 C s 0.0 2.7 1.5 3.1 0.0 0.9 22 C pz 0.0 0.6 2.7 0.0 0.0 4.2 22 C px 11.3 0.0 0.0 0.0 0.2 0.0 22 C py 0.0 0.6 0.7 0.3 0.0 0.3 22 C dz2 0.0 0.0 0.2 0.2 0.0 0.1 22 C dx2y2 0.0 0.2 0.5 0.7 0.0 0.0 22 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 23 C s 0.0 2.7 1.5 3.1 0.0 0.9 23 C pz 0.0 0.6 2.7 0.0 0.0 4.2 23 C px 11.3 0.0 0.0 0.0 0.2 0.0 23 C py 0.0 0.6 0.7 0.3 0.0 0.3 23 C dz2 0.0 0.0 0.2 0.2 0.0 0.1 23 C dx2y2 0.0 0.2 0.5 0.7 0.0 0.0 23 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 24 C s 0.0 1.4 2.2 2.9 0.0 0.9 24 C pz 0.0 0.0 0.3 0.3 0.0 0.7 24 C px 0.8 0.0 0.0 0.0 9.7 0.0 24 C py 0.0 0.5 2.7 0.0 0.0 5.1 24 C dz2 0.0 0.0 0.4 0.1 0.0 0.7 24 C dx2y2 0.0 0.3 1.5 0.4 0.0 1.2 25 C s 0.0 1.4 2.2 2.9 0.0 0.9 25 C pz 0.0 0.0 0.3 0.3 0.0 0.7 25 C px 0.8 0.0 0.0 0.0 9.7 0.0 25 C py 0.0 0.5 2.7 0.0 0.0 5.1 25 C dz2 0.0 0.0 0.4 0.1 0.0 0.7 25 C dx2y2 0.0 0.3 1.5 0.4 0.0 1.2 26 H s 0.0 0.3 1.0 1.2 0.0 0.2 26 H pz 0.0 0.0 0.2 0.0 0.0 0.0 27 H s 0.0 0.3 1.0 1.2 0.0 0.2 27 H pz 0.0 0.0 0.2 0.0 0.0 0.0 28 H s 0.0 0.3 3.7 0.7 0.0 3.3 28 H pz 0.0 0.0 0.0 0.0 0.0 0.2 28 H py 0.0 0.0 0.0 0.0 0.0 0.1 29 H s 0.0 0.3 3.7 0.7 0.0 3.3 29 H pz 0.0 0.0 0.0 0.0 0.0 0.2 29 H py 0.0 0.0 0.0 0.0 0.0 0.1 30 C s 0.0 1.4 2.2 2.9 0.0 0.9 30 C pz 0.0 0.0 0.3 0.3 0.0 0.7 30 C px 0.8 0.0 0.0 0.0 9.7 0.0 30 C py 0.0 0.5 2.7 0.0 0.0 5.1 30 C dz2 0.0 0.0 0.4 0.1 0.0 0.7 30 C dx2y2 0.0 0.3 1.5 0.4 0.0 1.2 31 C s 0.0 1.4 2.2 2.9 0.0 0.9 31 C pz 0.0 0.0 0.3 0.3 0.0 0.7 31 C px 0.8 0.0 0.0 0.0 9.7 0.0 31 C py 0.0 0.5 2.7 0.0 0.0 5.1 31 C dz2 0.0 0.0 0.4 0.1 0.0 0.7 31 C dx2y2 0.0 0.3 1.5 0.4 0.0 1.2 32 H s 0.0 0.3 1.0 1.2 0.0 0.2 32 H pz 0.0 0.0 0.2 0.0 0.0 0.0 33 H s 0.0 0.3 1.0 1.2 0.0 0.2 33 H pz 0.0 0.0 0.2 0.0 0.0 0.0 34 H s 0.0 0.3 3.7 0.7 0.0 3.3 34 H pz 0.0 0.0 0.0 0.0 0.0 0.2 34 H py 0.0 0.0 0.0 0.0 0.0 0.1 35 H s 0.0 0.3 3.7 0.7 0.0 3.3 35 H pz 0.0 0.0 0.0 0.0 0.0 0.2 35 H py 0.0 0.0 0.0 0.0 0.0 0.1 138 139 140 141 142 143 0.60433 0.60543 0.61247 0.61423 0.61994 0.62115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 3.2 0.1 0.5 0.0 1.8 0 C pz 0.0 0.5 7.8 1.2 0.1 0.4 0 C px 1.2 0.0 0.0 0.0 0.0 0.0 0 C py 0.0 0.5 0.2 0.2 0.8 3.3 0 C dz2 0.0 0.6 0.0 0.1 0.0 0.3 0 C dyz 0.0 0.0 0.1 0.0 0.2 0.0 0 C dx2y2 0.0 1.4 0.1 0.0 0.1 0.2 1 C s 0.0 3.2 0.1 0.5 0.0 1.8 1 C pz 0.0 0.5 7.8 1.2 0.1 0.4 1 C px 1.2 0.0 0.0 0.0 0.0 0.0 1 C py 0.0 0.5 0.2 0.2 0.8 3.3 1 C dz2 0.0 0.6 0.0 0.1 0.0 0.3 1 C dyz 0.0 0.0 0.1 0.0 0.2 0.0 1 C dx2y2 0.0 1.4 0.1 0.0 0.1 0.2 2 C s 0.0 0.0 1.5 0.0 0.0 2.3 2 C pz 0.0 6.3 0.0 0.1 1.1 0.0 2 C px 11.2 0.0 0.0 0.0 0.0 0.0 2 C py 0.0 0.0 1.4 0.0 0.0 0.3 2 C dz2 0.0 0.0 1.2 0.0 0.0 0.0 2 C dyz 0.0 0.0 0.0 0.1 0.2 0.0 2 C dx2y2 0.0 0.0 0.4 0.0 0.0 0.8 2 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 3 C s 0.0 3.2 0.1 0.5 0.0 1.8 3 C pz 0.0 0.5 7.8 1.2 0.1 0.4 3 C px 1.2 0.0 0.0 0.0 0.0 0.0 3 C py 0.0 0.5 0.2 0.2 0.8 3.3 3 C dz2 0.0 0.6 0.0 0.1 0.0 0.3 3 C dyz 0.0 0.0 0.1 0.0 0.2 0.0 3 C dx2y2 0.0 1.4 0.1 0.0 0.1 0.2 4 C s 0.0 3.2 0.1 0.5 0.0 1.8 4 C pz 0.0 0.5 7.8 1.2 0.1 0.4 4 C px 1.2 0.0 0.0 0.0 0.0 0.0 4 C py 0.0 0.5 0.2 0.2 0.8 3.3 4 C dz2 0.0 0.6 0.0 0.1 0.0 0.3 4 C dyz 0.0 0.0 0.1 0.0 0.2 0.0 4 C dx2y2 0.0 1.4 0.1 0.0 0.1 0.2 5 C s 0.0 0.0 1.5 0.0 0.0 2.3 5 C pz 0.0 6.3 0.0 0.1 1.1 0.0 5 C px 11.2 0.0 0.0 0.0 0.0 0.0 5 C py 0.0 0.0 1.4 0.0 0.0 0.3 5 C dz2 0.0 0.0 1.2 0.0 0.0 0.0 5 C dyz 0.0 0.0 0.0 0.1 0.2 0.0 5 C dx2y2 0.0 0.0 0.4 0.0 0.0 0.8 5 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 6 C s 0.0 1.5 1.4 0.8 0.3 2.6 6 C pz 0.0 2.2 0.1 0.1 0.3 0.8 6 C py 0.0 0.3 0.4 0.3 1.2 0.1 6 C dz2 0.0 0.2 0.9 0.1 0.0 0.5 6 C dyz 0.0 0.0 0.0 0.0 0.1 0.0 6 C dx2y2 0.0 0.5 0.6 1.5 0.4 2.5 7 C s 0.0 1.5 1.4 0.8 0.3 2.6 7 C pz 0.0 2.2 0.1 0.1 0.3 0.8 7 C py 0.0 0.3 0.4 0.3 1.2 0.1 7 C dz2 0.0 0.2 0.9 0.1 0.0 0.5 7 C dyz 0.0 0.0 0.0 0.0 0.1 0.0 7 C dx2y2 0.0 0.5 0.6 1.5 0.4 2.5 8 H s 0.0 0.0 0.1 0.0 0.0 2.3 8 H pz 0.0 0.0 0.0 0.0 0.2 0.0 9 C s 0.0 1.5 1.4 0.8 0.3 2.6 9 C pz 0.0 2.2 0.1 0.1 0.3 0.8 9 C py 0.0 0.3 0.4 0.3 1.2 0.1 9 C dz2 0.0 0.2 0.9 0.1 0.0 0.5 9 C dyz 0.0 0.0 0.0 0.0 0.1 0.0 9 C dx2y2 0.0 0.5 0.6 1.5 0.4 2.5 10 C s 0.0 1.5 1.4 0.8 0.3 2.6 10 C pz 0.0 2.2 0.1 0.1 0.3 0.8 10 C py 0.0 0.3 0.4 0.3 1.2 0.1 10 C dz2 0.0 0.2 0.9 0.1 0.0 0.5 10 C dyz 0.0 0.0 0.0 0.0 0.1 0.0 10 C dx2y2 0.0 0.5 0.6 1.5 0.4 2.5 11 H s 0.0 0.0 0.1 0.0 0.0 2.3 11 H pz 0.0 0.0 0.0 0.0 0.2 0.0 12 C s 0.0 0.1 0.5 0.0 0.2 0.6 12 C pz 0.0 1.9 4.5 3.6 0.2 2.4 12 C px 1.1 0.0 0.0 0.0 0.0 0.0 12 C py 0.0 0.3 0.1 0.5 5.0 0.8 12 C dx2y2 0.0 0.1 0.2 0.0 0.5 0.0 13 C s 0.0 0.1 0.5 0.0 0.2 0.6 13 C pz 0.0 1.9 4.5 3.6 0.2 2.4 13 C px 1.1 0.0 0.0 0.0 0.0 0.0 13 C py 0.0 0.3 0.1 0.5 5.0 0.8 13 C dx2y2 0.0 0.1 0.2 0.0 0.5 0.0 14 H s 0.0 0.7 0.5 3.0 1.7 4.7 14 H pz 0.0 0.0 0.0 0.0 0.1 0.0 15 H s 0.0 0.7 0.5 3.0 1.7 4.7 15 H pz 0.0 0.0 0.0 0.0 0.1 0.0 16 C s 0.0 1.7 0.6 0.9 0.8 0.1 16 C pz 0.0 0.2 0.9 2.4 0.2 0.2 16 C px 12.2 0.0 0.0 0.0 0.0 0.0 16 C py 0.0 0.8 0.1 0.1 1.6 0.1 16 C dz2 0.0 0.1 0.3 0.4 0.0 0.0 16 C dx2y2 0.0 0.2 0.3 0.7 1.4 0.1 16 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 17 C s 0.0 1.7 0.6 0.9 0.8 0.1 17 C pz 0.0 0.2 0.9 2.4 0.2 0.2 17 C px 12.2 0.0 0.0 0.0 0.0 0.0 17 C py 0.0 0.8 0.1 0.1 1.6 0.1 17 C dz2 0.0 0.1 0.3 0.4 0.0 0.0 17 C dx2y2 0.0 0.2 0.3 0.7 1.4 0.1 17 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 18 C s 0.0 0.1 0.5 0.0 0.2 0.6 18 C pz 0.0 1.9 4.5 3.6 0.2 2.4 18 C px 1.1 0.0 0.0 0.0 0.0 0.0 18 C py 0.0 0.3 0.1 0.5 5.0 0.8 18 C dx2y2 0.0 0.1 0.2 0.0 0.5 0.0 19 C s 0.0 0.1 0.5 0.0 0.2 0.6 19 C pz 0.0 1.9 4.5 3.6 0.2 2.4 19 C px 1.1 0.0 0.0 0.0 0.0 0.0 19 C py 0.0 0.3 0.1 0.5 5.0 0.8 19 C dx2y2 0.0 0.1 0.2 0.0 0.5 0.0 20 H s 0.0 0.7 0.5 3.0 1.7 4.7 20 H pz 0.0 0.0 0.0 0.0 0.1 0.0 21 H s 0.0 0.7 0.5 3.0 1.7 4.7 21 H pz 0.0 0.0 0.0 0.0 0.1 0.0 22 C s 0.0 1.7 0.6 0.9 0.8 0.1 22 C pz 0.0 0.2 0.9 2.4 0.2 0.2 22 C px 12.2 0.0 0.0 0.0 0.0 0.0 22 C py 0.0 0.8 0.1 0.1 1.6 0.1 22 C dz2 0.0 0.1 0.3 0.4 0.0 0.0 22 C dx2y2 0.0 0.2 0.3 0.7 1.4 0.1 22 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 23 C s 0.0 1.7 0.6 0.9 0.8 0.1 23 C pz 0.0 0.2 0.9 2.4 0.2 0.2 23 C px 12.2 0.0 0.0 0.0 0.0 0.0 23 C py 0.0 0.8 0.1 0.1 1.6 0.1 23 C dz2 0.0 0.1 0.3 0.4 0.0 0.0 23 C dx2y2 0.0 0.2 0.3 0.7 1.4 0.1 23 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 24 C s 0.0 2.5 1.6 0.4 0.6 0.1 24 C pz 0.0 0.0 0.5 0.6 0.4 0.0 24 C px 4.3 0.0 0.0 0.0 0.0 0.0 24 C py 0.0 0.8 0.0 4.4 2.3 0.0 24 C dz2 0.0 0.1 0.0 0.2 0.2 0.0 24 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 24 C dyz 0.0 0.0 0.0 0.1 0.4 0.0 24 C dx2y2 0.0 0.7 0.3 0.3 0.0 0.0 25 C s 0.0 2.5 1.6 0.4 0.6 0.1 25 C pz 0.0 0.0 0.5 0.6 0.4 0.0 25 C px 4.3 0.0 0.0 0.0 0.0 0.0 25 C py 0.0 0.8 0.0 4.4 2.3 0.0 25 C dz2 0.0 0.1 0.0 0.2 0.2 0.0 25 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 25 C dyz 0.0 0.0 0.0 0.1 0.4 0.0 25 C dx2y2 0.0 0.7 0.3 0.3 0.0 0.0 26 H s 0.0 0.1 0.3 1.3 4.1 0.2 27 H s 0.0 0.1 0.3 1.3 4.1 0.2 28 H s 0.0 0.6 0.1 0.7 1.1 0.1 28 H py 0.0 0.0 0.0 0.2 0.1 0.0 29 H s 0.0 0.6 0.1 0.7 1.1 0.1 29 H py 0.0 0.0 0.0 0.2 0.1 0.0 30 C s 0.0 2.5 1.6 0.4 0.6 0.1 30 C pz 0.0 0.0 0.5 0.6 0.4 0.0 30 C px 4.3 0.0 0.0 0.0 0.0 0.0 30 C py 0.0 0.8 0.0 4.4 2.3 0.0 30 C dz2 0.0 0.1 0.0 0.2 0.2 0.0 30 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 30 C dyz 0.0 0.0 0.0 0.1 0.4 0.0 30 C dx2y2 0.0 0.7 0.3 0.3 0.0 0.0 31 C s 0.0 2.5 1.6 0.4 0.6 0.1 31 C pz 0.0 0.0 0.5 0.6 0.4 0.0 31 C px 4.3 0.0 0.0 0.0 0.0 0.0 31 C py 0.0 0.8 0.0 4.4 2.3 0.0 31 C dz2 0.0 0.1 0.0 0.2 0.2 0.0 31 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 31 C dyz 0.0 0.0 0.0 0.1 0.4 0.0 31 C dx2y2 0.0 0.7 0.3 0.3 0.0 0.0 32 H s 0.0 0.1 0.3 1.3 4.1 0.2 33 H s 0.0 0.1 0.3 1.3 4.1 0.2 34 H s 0.0 0.6 0.1 0.7 1.1 0.1 34 H py 0.0 0.0 0.0 0.2 0.1 0.0 35 H s 0.0 0.6 0.1 0.7 1.1 0.1 35 H py 0.0 0.0 0.0 0.2 0.1 0.0 144 145 146 147 148 149 0.62568 0.62630 0.62671 0.63516 0.63936 0.64134 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.4 0.5 0.0 0.1 0.5 0 C pz 0.0 0.7 3.2 0.0 0.5 0.1 0 C px 6.4 0.0 0.0 2.0 0.0 0.0 0 C py 0.0 0.7 0.6 0.0 0.1 0.3 0 C dz2 0.0 0.2 0.1 0.0 0.0 0.1 0 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.4 0 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 1 C s 0.0 0.4 0.5 0.0 0.1 0.5 1 C pz 0.0 0.7 3.2 0.0 0.5 0.1 1 C px 6.4 0.0 0.0 2.0 0.0 0.0 1 C py 0.0 0.7 0.6 0.0 0.1 0.3 1 C dz2 0.0 0.2 0.1 0.0 0.0 0.1 1 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.4 1 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 2 C s 0.0 0.0 2.6 0.0 0.0 0.0 2 C pz 0.0 2.0 0.0 0.0 0.0 1.0 2 C px 12.5 0.0 0.0 0.0 0.0 0.0 2 C py 0.0 0.0 0.3 0.0 0.1 0.0 2 C dz2 0.0 0.0 0.5 0.0 0.1 0.0 2 C dx2y2 0.0 0.0 3.4 0.0 0.0 0.0 2 C dxy 0.3 0.0 0.0 0.0 0.0 0.0 3 C s 0.0 0.4 0.5 0.0 0.1 0.5 3 C pz 0.0 0.7 3.2 0.0 0.5 0.1 3 C px 6.4 0.0 0.0 2.0 0.0 0.0 3 C py 0.0 0.7 0.6 0.0 0.1 0.3 3 C dz2 0.0 0.2 0.1 0.0 0.0 0.1 3 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.4 3 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 4 C s 0.0 0.4 0.5 0.0 0.1 0.5 4 C pz 0.0 0.7 3.2 0.0 0.5 0.1 4 C px 6.4 0.0 0.0 2.0 0.0 0.0 4 C py 0.0 0.7 0.6 0.0 0.1 0.3 4 C dz2 0.0 0.2 0.1 0.0 0.0 0.1 4 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.4 4 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 5 C s 0.0 0.0 2.6 0.0 0.0 0.0 5 C pz 0.0 2.0 0.0 0.0 0.0 1.0 5 C px 12.5 0.0 0.0 0.0 0.0 0.0 5 C py 0.0 0.0 0.3 0.0 0.1 0.0 5 C dz2 0.0 0.0 0.5 0.0 0.1 0.0 5 C dx2y2 0.0 0.0 3.4 0.0 0.0 0.0 5 C dxy 0.3 0.0 0.0 0.0 0.0 0.0 6 C s 0.0 1.6 0.7 0.0 0.1 0.0 6 C pz 0.0 0.2 0.1 0.0 0.8 1.7 6 C px 1.4 0.0 0.0 7.6 0.0 0.0 6 C py 0.0 0.1 0.4 0.0 0.2 0.0 6 C dz2 0.0 0.1 0.0 0.0 0.2 0.1 6 C dx2y2 0.0 1.9 0.3 0.0 0.0 0.0 6 C dxy 0.3 0.0 0.0 0.1 0.0 0.0 7 C s 0.0 1.6 0.7 0.0 0.1 0.0 7 C pz 0.0 0.2 0.1 0.0 0.8 1.7 7 C px 1.4 0.0 0.0 7.6 0.0 0.0 7 C py 0.0 0.1 0.4 0.0 0.2 0.0 7 C dz2 0.0 0.1 0.0 0.0 0.2 0.1 7 C dx2y2 0.0 1.9 0.3 0.0 0.0 0.0 7 C dxy 0.3 0.0 0.0 0.1 0.0 0.0 8 H s 0.0 0.0 6.4 0.0 0.2 0.0 8 H px 0.3 0.0 0.0 0.0 0.0 0.0 9 C s 0.0 1.6 0.7 0.0 0.1 0.0 9 C pz 0.0 0.2 0.1 0.0 0.8 1.7 9 C px 1.4 0.0 0.0 7.6 0.0 0.0 9 C py 0.0 0.1 0.4 0.0 0.2 0.0 9 C dz2 0.0 0.1 0.0 0.0 0.2 0.1 9 C dx2y2 0.0 1.9 0.3 0.0 0.0 0.0 9 C dxy 0.3 0.0 0.0 0.1 0.0 0.0 10 C s 0.0 1.6 0.7 0.0 0.1 0.0 10 C pz 0.0 0.2 0.1 0.0 0.8 1.7 10 C px 1.4 0.0 0.0 7.6 0.0 0.0 10 C py 0.0 0.1 0.4 0.0 0.2 0.0 10 C dz2 0.0 0.1 0.0 0.0 0.2 0.1 10 C dx2y2 0.0 1.9 0.3 0.0 0.0 0.0 10 C dxy 0.3 0.0 0.0 0.1 0.0 0.0 11 H s 0.0 0.0 6.4 0.0 0.2 0.0 11 H px 0.3 0.0 0.0 0.0 0.0 0.0 12 C s 0.0 1.5 0.2 0.0 0.5 0.8 12 C pz 0.0 0.1 1.7 0.0 0.8 0.5 12 C px 5.9 0.0 0.0 0.1 0.0 0.0 12 C py 0.0 2.6 0.8 0.0 0.7 0.2 12 C dz2 0.0 0.2 0.0 0.0 0.2 0.2 12 C dx2y2 0.0 0.2 0.1 0.0 0.6 0.6 13 C s 0.0 1.5 0.2 0.0 0.5 0.8 13 C pz 0.0 0.1 1.7 0.0 0.8 0.5 13 C px 5.9 0.0 0.0 0.1 0.0 0.0 13 C py 0.0 2.6 0.8 0.0 0.7 0.2 13 C dz2 0.0 0.2 0.0 0.0 0.2 0.2 13 C dx2y2 0.0 0.2 0.1 0.0 0.6 0.6 14 H s 0.0 4.4 0.7 0.0 0.0 0.0 14 H px 0.1 0.0 0.0 0.0 0.0 0.0 15 H s 0.0 4.4 0.7 0.0 0.0 0.0 15 H px 0.1 0.0 0.0 0.0 0.0 0.0 16 C s 0.0 1.6 1.5 0.0 0.1 0.1 16 C pz 0.0 0.4 0.2 0.0 4.0 4.4 16 C px 3.8 0.0 0.0 4.5 0.0 0.0 16 C py 0.0 0.0 0.0 0.0 0.2 0.1 16 C dz2 0.0 0.4 0.4 0.0 0.4 0.3 16 C dx2y2 0.0 1.0 1.0 0.0 0.0 0.1 17 C s 0.0 1.6 1.5 0.0 0.1 0.1 17 C pz 0.0 0.4 0.2 0.0 4.0 4.4 17 C px 3.8 0.0 0.0 4.5 0.0 0.0 17 C py 0.0 0.0 0.0 0.0 0.2 0.1 17 C dz2 0.0 0.4 0.4 0.0 0.4 0.3 17 C dx2y2 0.0 1.0 1.0 0.0 0.0 0.1 18 C s 0.0 1.5 0.2 0.0 0.5 0.8 18 C pz 0.0 0.1 1.7 0.0 0.8 0.5 18 C px 5.9 0.0 0.0 0.1 0.0 0.0 18 C py 0.0 2.6 0.8 0.0 0.7 0.2 18 C dz2 0.0 0.2 0.0 0.0 0.2 0.2 18 C dx2y2 0.0 0.2 0.1 0.0 0.6 0.6 19 C s 0.0 1.5 0.2 0.0 0.5 0.8 19 C pz 0.0 0.1 1.7 0.0 0.8 0.5 19 C px 5.9 0.0 0.0 0.1 0.0 0.0 19 C py 0.0 2.6 0.8 0.0 0.7 0.2 19 C dz2 0.0 0.2 0.0 0.0 0.2 0.2 19 C dx2y2 0.0 0.2 0.1 0.0 0.6 0.6 20 H s 0.0 4.4 0.7 0.0 0.0 0.0 20 H px 0.1 0.0 0.0 0.0 0.0 0.0 21 H s 0.0 4.4 0.7 0.0 0.0 0.0 21 H px 0.1 0.0 0.0 0.0 0.0 0.0 22 C s 0.0 1.6 1.5 0.0 0.1 0.1 22 C pz 0.0 0.4 0.2 0.0 4.0 4.4 22 C px 3.8 0.0 0.0 4.5 0.0 0.0 22 C py 0.0 0.0 0.0 0.0 0.2 0.1 22 C dz2 0.0 0.4 0.4 0.0 0.4 0.3 22 C dx2y2 0.0 1.0 1.0 0.0 0.0 0.1 23 C s 0.0 1.6 1.5 0.0 0.1 0.1 23 C pz 0.0 0.4 0.2 0.0 4.0 4.4 23 C px 3.8 0.0 0.0 4.5 0.0 0.0 23 C py 0.0 0.0 0.0 0.0 0.2 0.1 23 C dz2 0.0 0.4 0.4 0.0 0.4 0.3 23 C dx2y2 0.0 1.0 1.0 0.0 0.0 0.1 24 C s 0.0 0.4 0.5 0.0 2.3 2.1 24 C pz 0.0 0.8 0.4 0.0 2.4 2.2 24 C px 0.1 0.0 0.0 10.3 0.0 0.0 24 C py 0.0 2.0 2.5 0.0 2.7 3.2 24 C dz2 0.0 0.0 0.0 0.0 1.1 0.8 24 C dx2y2 0.0 0.2 0.2 0.0 1.6 1.6 25 C s 0.0 0.4 0.5 0.0 2.3 2.1 25 C pz 0.0 0.8 0.4 0.0 2.4 2.2 25 C px 0.1 0.0 0.0 10.3 0.0 0.0 25 C py 0.0 2.0 2.5 0.0 2.7 3.2 25 C dz2 0.0 0.0 0.0 0.0 1.1 0.8 25 C dx2y2 0.0 0.2 0.2 0.0 1.6 1.6 26 H s 0.0 1.9 1.9 0.0 0.0 0.1 27 H s 0.0 1.9 1.9 0.0 0.0 0.1 28 H s 0.0 0.3 0.2 0.0 5.0 4.0 28 H px 0.0 0.0 0.0 0.1 0.0 0.0 29 H s 0.0 0.3 0.2 0.0 5.0 4.0 29 H px 0.0 0.0 0.0 0.1 0.0 0.0 30 C s 0.0 0.4 0.5 0.0 2.3 2.1 30 C pz 0.0 0.8 0.4 0.0 2.4 2.2 30 C px 0.1 0.0 0.0 10.3 0.0 0.0 30 C py 0.0 2.0 2.5 0.0 2.7 3.2 30 C dz2 0.0 0.0 0.0 0.0 1.1 0.8 30 C dx2y2 0.0 0.2 0.2 0.0 1.6 1.6 31 C s 0.0 0.4 0.5 0.0 2.3 2.1 31 C pz 0.0 0.8 0.4 0.0 2.4 2.2 31 C px 0.1 0.0 0.0 10.3 0.0 0.0 31 C py 0.0 2.0 2.5 0.0 2.7 3.2 31 C dz2 0.0 0.0 0.0 0.0 1.1 0.8 31 C dx2y2 0.0 0.2 0.2 0.0 1.6 1.6 32 H s 0.0 1.9 1.9 0.0 0.0 0.1 33 H s 0.0 1.9 1.9 0.0 0.0 0.1 34 H s 0.0 0.3 0.2 0.0 5.0 4.0 34 H px 0.0 0.0 0.0 0.1 0.0 0.0 35 H s 0.0 0.3 0.2 0.0 5.0 4.0 35 H px 0.0 0.0 0.0 0.1 0.0 0.0 150 151 152 153 154 155 0.64166 0.64418 0.65168 0.66594 0.68174 0.68965 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.1 0.1 0.0 0.0 0.6 0 C pz 0.0 0.8 0.0 0.0 0.0 0.0 0 C px 5.3 0.0 0.0 0.8 1.1 0.0 0 C py 0.0 0.3 5.4 0.0 0.0 3.3 0 C dz2 0.0 0.1 0.0 0.0 0.0 1.8 0 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 0 C dx2y2 0.0 0.0 0.5 0.0 0.0 0.0 1 C s 0.0 0.1 0.1 0.0 0.0 0.6 1 C pz 0.0 0.8 0.0 0.0 0.0 0.0 1 C px 5.3 0.0 0.0 0.8 1.1 0.0 1 C py 0.0 0.3 5.4 0.0 0.0 3.3 1 C dz2 0.0 0.1 0.0 0.0 0.0 1.8 1 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 1 C dx2y2 0.0 0.0 0.5 0.0 0.0 0.0 2 C s 0.0 0.5 0.7 0.0 0.0 0.0 2 C pz 0.0 0.0 0.0 0.0 0.0 5.7 2 C px 0.0 0.0 0.0 8.2 0.6 0.0 2 C py 0.0 0.2 1.7 0.0 0.0 0.0 2 C dx2y2 0.0 1.7 1.3 0.0 0.0 0.0 2 C dxy 0.0 0.0 0.0 0.1 0.2 0.0 3 C s 0.0 0.1 0.1 0.0 0.0 0.6 3 C pz 0.0 0.8 0.0 0.0 0.0 0.0 3 C px 5.3 0.0 0.0 0.8 1.1 0.0 3 C py 0.0 0.3 5.4 0.0 0.0 3.3 3 C dz2 0.0 0.1 0.0 0.0 0.0 1.8 3 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 3 C dx2y2 0.0 0.0 0.5 0.0 0.0 0.0 4 C s 0.0 0.1 0.1 0.0 0.0 0.6 4 C pz 0.0 0.8 0.0 0.0 0.0 0.0 4 C px 5.3 0.0 0.0 0.8 1.1 0.0 4 C py 0.0 0.3 5.4 0.0 0.0 3.3 4 C dz2 0.0 0.1 0.0 0.0 0.0 1.8 4 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 4 C dx2y2 0.0 0.0 0.5 0.0 0.0 0.0 5 C s 0.0 0.5 0.7 0.0 0.0 0.0 5 C pz 0.0 0.0 0.0 0.0 0.0 5.7 5 C px 0.0 0.0 0.0 8.2 0.6 0.0 5 C py 0.0 0.2 1.7 0.0 0.0 0.0 5 C dx2y2 0.0 1.7 1.3 0.0 0.0 0.0 5 C dxy 0.0 0.0 0.0 0.1 0.2 0.0 6 C s 0.0 0.3 0.4 0.0 0.0 0.1 6 C pz 0.0 2.4 0.0 0.0 0.0 4.2 6 C px 0.0 0.0 0.0 3.4 8.1 0.0 6 C py 0.0 0.1 1.4 0.0 0.0 0.1 6 C dx2y2 0.0 0.5 0.9 0.0 0.0 0.2 7 C s 0.0 0.3 0.4 0.0 0.0 0.1 7 C pz 0.0 2.4 0.0 0.0 0.0 4.2 7 C px 0.0 0.0 0.0 3.4 8.1 0.0 7 C py 0.0 0.1 1.4 0.0 0.0 0.1 7 C dx2y2 0.0 0.5 0.9 0.0 0.0 0.2 8 H s 0.0 4.2 4.3 0.0 0.0 0.0 8 H pz 0.0 0.0 0.0 0.0 0.0 0.2 9 C s 0.0 0.3 0.4 0.0 0.0 0.1 9 C pz 0.0 2.4 0.0 0.0 0.0 4.2 9 C px 0.0 0.0 0.0 3.4 8.1 0.0 9 C py 0.0 0.1 1.4 0.0 0.0 0.1 9 C dx2y2 0.0 0.5 0.9 0.0 0.0 0.2 10 C s 0.0 0.3 0.4 0.0 0.0 0.1 10 C pz 0.0 2.4 0.0 0.0 0.0 4.2 10 C px 0.0 0.0 0.0 3.4 8.1 0.0 10 C py 0.0 0.1 1.4 0.0 0.0 0.1 10 C dx2y2 0.0 0.5 0.9 0.0 0.0 0.2 11 H s 0.0 4.2 4.3 0.0 0.0 0.0 11 H pz 0.0 0.0 0.0 0.0 0.0 0.2 12 C s 0.0 0.9 0.1 0.0 0.0 0.4 12 C pz 0.0 0.2 0.1 0.0 0.0 0.1 12 C px 0.1 0.0 0.0 2.9 0.4 0.0 12 C py 0.0 1.8 3.1 0.0 0.0 1.8 12 C dz2 0.0 1.0 0.0 0.0 0.0 1.0 12 C dx2y2 0.0 0.1 0.2 0.0 0.0 0.0 13 C s 0.0 0.9 0.1 0.0 0.0 0.4 13 C pz 0.0 0.2 0.1 0.0 0.0 0.1 13 C px 0.1 0.0 0.0 2.9 0.4 0.0 13 C py 0.0 1.8 3.1 0.0 0.0 1.8 13 C dz2 0.0 1.0 0.0 0.0 0.0 1.0 13 C dx2y2 0.0 0.1 0.2 0.0 0.0 0.0 14 H s 0.0 1.2 3.2 0.0 0.0 0.7 14 H pz 0.0 0.0 0.0 0.0 0.0 0.1 15 H s 0.0 1.2 3.2 0.0 0.0 0.7 15 H pz 0.0 0.0 0.0 0.0 0.0 0.1 16 C s 0.0 1.2 0.3 0.0 0.0 0.5 16 C pz 0.0 2.0 0.2 0.0 0.0 1.5 16 C px 10.2 0.0 0.0 0.0 9.0 0.0 16 C py 0.0 0.1 0.7 0.0 0.0 0.4 16 C dx2y2 0.0 1.7 0.6 0.0 0.0 1.0 17 C s 0.0 1.2 0.3 0.0 0.0 0.5 17 C pz 0.0 2.0 0.2 0.0 0.0 1.5 17 C px 10.2 0.0 0.0 0.0 9.0 0.0 17 C py 0.0 0.1 0.7 0.0 0.0 0.4 17 C dx2y2 0.0 1.7 0.6 0.0 0.0 1.0 18 C s 0.0 0.9 0.1 0.0 0.0 0.4 18 C pz 0.0 0.2 0.1 0.0 0.0 0.1 18 C px 0.1 0.0 0.0 2.9 0.4 0.0 18 C py 0.0 1.8 3.1 0.0 0.0 1.8 18 C dz2 0.0 1.0 0.0 0.0 0.0 1.0 18 C dx2y2 0.0 0.1 0.2 0.0 0.0 0.0 19 C s 0.0 0.9 0.1 0.0 0.0 0.4 19 C pz 0.0 0.2 0.1 0.0 0.0 0.1 19 C px 0.1 0.0 0.0 2.9 0.4 0.0 19 C py 0.0 1.8 3.1 0.0 0.0 1.8 19 C dz2 0.0 1.0 0.0 0.0 0.0 1.0 19 C dx2y2 0.0 0.1 0.2 0.0 0.0 0.0 20 H s 0.0 1.2 3.2 0.0 0.0 0.7 20 H pz 0.0 0.0 0.0 0.0 0.0 0.1 21 H s 0.0 1.2 3.2 0.0 0.0 0.7 21 H pz 0.0 0.0 0.0 0.0 0.0 0.1 22 C s 0.0 1.2 0.3 0.0 0.0 0.5 22 C pz 0.0 2.0 0.2 0.0 0.0 1.5 22 C px 10.2 0.0 0.0 0.0 9.0 0.0 22 C py 0.0 0.1 0.7 0.0 0.0 0.4 22 C dx2y2 0.0 1.7 0.6 0.0 0.0 1.0 23 C s 0.0 1.2 0.3 0.0 0.0 0.5 23 C pz 0.0 2.0 0.2 0.0 0.0 1.5 23 C px 10.2 0.0 0.0 0.0 9.0 0.0 23 C py 0.0 0.1 0.7 0.0 0.0 0.4 23 C dx2y2 0.0 1.7 0.6 0.0 0.0 1.0 24 C s 0.0 0.4 0.0 0.0 0.0 0.1 24 C pz 0.0 0.6 0.3 0.0 0.0 0.3 24 C px 8.8 0.0 0.0 13.2 5.4 0.0 24 C py 0.0 0.9 1.3 0.0 0.0 0.5 24 C dz2 0.0 0.2 0.0 0.0 0.0 0.1 24 C dxz 0.1 0.0 0.0 0.1 0.1 0.0 24 C dyz 0.0 0.2 0.2 0.0 0.0 0.1 25 C s 0.0 0.4 0.0 0.0 0.0 0.1 25 C pz 0.0 0.6 0.3 0.0 0.0 0.3 25 C px 8.8 0.0 0.0 13.2 5.4 0.0 25 C py 0.0 0.9 1.3 0.0 0.0 0.5 25 C dz2 0.0 0.2 0.0 0.0 0.0 0.1 25 C dxz 0.1 0.0 0.0 0.1 0.1 0.0 25 C dyz 0.0 0.2 0.2 0.0 0.0 0.1 26 H s 0.0 3.5 1.7 0.0 0.0 2.5 26 H pz 0.0 0.1 0.0 0.0 0.0 0.1 26 H px 0.1 0.0 0.0 0.0 0.1 0.0 27 H s 0.0 3.5 1.7 0.0 0.0 2.5 27 H pz 0.0 0.1 0.0 0.0 0.0 0.1 27 H px 0.1 0.0 0.0 0.0 0.1 0.0 28 H pz 0.0 0.2 0.0 0.0 0.0 0.2 28 H px 0.1 0.0 0.0 0.2 0.1 0.0 28 H py 0.0 0.3 0.0 0.0 0.0 0.2 29 H pz 0.0 0.2 0.0 0.0 0.0 0.2 29 H px 0.1 0.0 0.0 0.2 0.1 0.0 29 H py 0.0 0.3 0.0 0.0 0.0 0.2 30 C s 0.0 0.4 0.0 0.0 0.0 0.1 30 C pz 0.0 0.6 0.3 0.0 0.0 0.3 30 C px 8.8 0.0 0.0 13.2 5.4 0.0 30 C py 0.0 0.9 1.3 0.0 0.0 0.5 30 C dz2 0.0 0.2 0.0 0.0 0.0 0.1 30 C dxz 0.1 0.0 0.0 0.1 0.1 0.0 30 C dyz 0.0 0.2 0.2 0.0 0.0 0.1 31 C s 0.0 0.4 0.0 0.0 0.0 0.1 31 C pz 0.0 0.6 0.3 0.0 0.0 0.3 31 C px 8.8 0.0 0.0 13.2 5.4 0.0 31 C py 0.0 0.9 1.3 0.0 0.0 0.5 31 C dz2 0.0 0.2 0.0 0.0 0.0 0.1 31 C dxz 0.1 0.0 0.0 0.1 0.1 0.0 31 C dyz 0.0 0.2 0.2 0.0 0.0 0.1 32 H s 0.0 3.5 1.7 0.0 0.0 2.5 32 H pz 0.0 0.1 0.0 0.0 0.0 0.1 32 H px 0.1 0.0 0.0 0.0 0.1 0.0 33 H s 0.0 3.5 1.7 0.0 0.0 2.5 33 H pz 0.0 0.1 0.0 0.0 0.0 0.1 33 H px 0.1 0.0 0.0 0.0 0.1 0.0 34 H pz 0.0 0.2 0.0 0.0 0.0 0.2 34 H px 0.1 0.0 0.0 0.2 0.1 0.0 34 H py 0.0 0.3 0.0 0.0 0.0 0.2 35 H pz 0.0 0.2 0.0 0.0 0.0 0.2 35 H px 0.1 0.0 0.0 0.2 0.1 0.0 35 H py 0.0 0.3 0.0 0.0 0.0 0.2 156 157 158 159 160 161 0.69211 0.70331 0.75228 0.75860 0.76122 0.78290 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.0 0.2 0 C pz 0.0 0.0 0.0 0.0 0.0 0.1 0 C px 0.2 6.3 0.1 4.7 13.5 0.0 0 C py 0.0 0.0 0.0 0.0 0.0 0.6 0 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 1 C s 0.0 0.0 0.0 0.0 0.0 0.2 1 C pz 0.0 0.0 0.0 0.0 0.0 0.1 1 C px 0.2 6.3 0.1 4.7 13.5 0.0 1 C py 0.0 0.0 0.0 0.0 0.0 0.6 1 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 2 C s 0.0 0.0 0.0 0.0 0.0 1.8 2 C px 0.0 0.0 7.1 12.5 0.0 0.0 2 C py 0.0 0.0 0.0 0.0 0.0 10.3 2 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.3 2 C dxy 0.0 0.0 0.1 0.2 0.0 0.0 3 C s 0.0 0.0 0.0 0.0 0.0 0.2 3 C pz 0.0 0.0 0.0 0.0 0.0 0.1 3 C px 0.2 6.3 0.1 4.7 13.5 0.0 3 C py 0.0 0.0 0.0 0.0 0.0 0.6 3 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 4 C s 0.0 0.0 0.0 0.0 0.0 0.2 4 C pz 0.0 0.0 0.0 0.0 0.0 0.1 4 C px 0.2 6.3 0.1 4.7 13.5 0.0 4 C py 0.0 0.0 0.0 0.0 0.0 0.6 4 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 5 C s 0.0 0.0 0.0 0.0 0.0 1.8 5 C px 0.0 0.0 7.1 12.5 0.0 0.0 5 C py 0.0 0.0 0.0 0.0 0.0 10.3 5 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.3 5 C dxy 0.0 0.0 0.1 0.2 0.0 0.0 6 C s 0.0 0.0 0.0 0.0 0.0 1.4 6 C pz 0.0 0.0 0.0 0.0 0.0 0.2 6 C px 4.8 1.5 7.7 1.5 6.3 0.0 6 C py 0.0 0.0 0.0 0.0 0.0 6.4 6 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 6 C dxy 0.2 0.0 0.0 0.0 0.1 0.0 7 C s 0.0 0.0 0.0 0.0 0.0 1.4 7 C pz 0.0 0.0 0.0 0.0 0.0 0.2 7 C px 4.8 1.5 7.7 1.5 6.3 0.0 7 C py 0.0 0.0 0.0 0.0 0.0 6.4 7 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 7 C dxy 0.2 0.0 0.0 0.0 0.1 0.0 8 H s 0.0 0.0 0.0 0.0 0.0 3.6 8 H px 0.0 0.0 0.1 0.4 0.0 0.0 8 H py 0.0 0.0 0.0 0.0 0.0 0.5 9 C s 0.0 0.0 0.0 0.0 0.0 1.4 9 C pz 0.0 0.0 0.0 0.0 0.0 0.2 9 C px 4.8 1.5 7.7 1.5 6.3 0.0 9 C py 0.0 0.0 0.0 0.0 0.0 6.4 9 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 9 C dxy 0.2 0.0 0.0 0.0 0.1 0.0 10 C s 0.0 0.0 0.0 0.0 0.0 1.4 10 C pz 0.0 0.0 0.0 0.0 0.0 0.2 10 C px 4.8 1.5 7.7 1.5 6.3 0.0 10 C py 0.0 0.0 0.0 0.0 0.0 6.4 10 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 10 C dxy 0.2 0.0 0.0 0.0 0.1 0.0 11 H s 0.0 0.0 0.0 0.0 0.0 3.6 11 H px 0.0 0.0 0.1 0.4 0.0 0.0 11 H py 0.0 0.0 0.0 0.0 0.0 0.5 12 C s 0.0 0.0 0.0 0.0 0.0 0.2 12 C pz 0.0 0.0 0.0 0.0 0.0 0.4 12 C px 16.5 2.7 0.1 9.3 0.4 0.0 12 C py 0.0 0.0 0.0 0.0 0.0 0.3 13 C s 0.0 0.0 0.0 0.0 0.0 0.2 13 C pz 0.0 0.0 0.0 0.0 0.0 0.4 13 C px 16.5 2.7 0.1 9.3 0.4 0.0 13 C py 0.0 0.0 0.0 0.0 0.0 0.3 14 H s 0.0 0.0 0.0 0.0 0.0 2.1 14 H px 0.2 0.0 0.1 0.0 0.2 0.0 14 H py 0.0 0.0 0.0 0.0 0.0 0.4 15 H s 0.0 0.0 0.0 0.0 0.0 2.1 15 H px 0.2 0.0 0.1 0.0 0.2 0.0 15 H py 0.0 0.0 0.0 0.0 0.0 0.4 16 C s 0.0 0.0 0.0 0.0 0.0 0.6 16 C pz 0.0 0.0 0.0 0.0 0.0 0.4 16 C px 1.8 3.6 6.8 2.3 3.5 0.0 16 C py 0.0 0.0 0.0 0.0 0.0 1.5 16 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 16 C dxy 0.2 0.0 0.1 0.2 0.0 0.0 17 C s 0.0 0.0 0.0 0.0 0.0 0.6 17 C pz 0.0 0.0 0.0 0.0 0.0 0.4 17 C px 1.8 3.6 6.8 2.3 3.5 0.0 17 C py 0.0 0.0 0.0 0.0 0.0 1.5 17 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 17 C dxy 0.2 0.0 0.1 0.2 0.0 0.0 18 C s 0.0 0.0 0.0 0.0 0.0 0.2 18 C pz 0.0 0.0 0.0 0.0 0.0 0.4 18 C px 16.5 2.7 0.1 9.3 0.4 0.0 18 C py 0.0 0.0 0.0 0.0 0.0 0.3 19 C s 0.0 0.0 0.0 0.0 0.0 0.2 19 C pz 0.0 0.0 0.0 0.0 0.0 0.4 19 C px 16.5 2.7 0.1 9.3 0.4 0.0 19 C py 0.0 0.0 0.0 0.0 0.0 0.3 20 H s 0.0 0.0 0.0 0.0 0.0 2.1 20 H px 0.2 0.0 0.1 0.0 0.2 0.0 20 H py 0.0 0.0 0.0 0.0 0.0 0.4 21 H s 0.0 0.0 0.0 0.0 0.0 2.1 21 H px 0.2 0.0 0.1 0.0 0.2 0.0 21 H py 0.0 0.0 0.0 0.0 0.0 0.4 22 C s 0.0 0.0 0.0 0.0 0.0 0.6 22 C pz 0.0 0.0 0.0 0.0 0.0 0.4 22 C px 1.8 3.6 6.8 2.3 3.5 0.0 22 C py 0.0 0.0 0.0 0.0 0.0 1.5 22 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 22 C dxy 0.2 0.0 0.1 0.2 0.0 0.0 23 C s 0.0 0.0 0.0 0.0 0.0 0.6 23 C pz 0.0 0.0 0.0 0.0 0.0 0.4 23 C px 1.8 3.6 6.8 2.3 3.5 0.0 23 C py 0.0 0.0 0.0 0.0 0.0 1.5 23 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 23 C dxy 0.2 0.0 0.1 0.2 0.0 0.0 24 C pz 0.0 0.0 0.0 0.0 0.0 0.4 24 C px 0.5 10.2 5.9 0.0 0.7 0.0 25 C pz 0.0 0.0 0.0 0.0 0.0 0.4 25 C px 0.5 10.2 5.9 0.0 0.7 0.0 26 H s 0.0 0.0 0.0 0.0 0.0 0.6 26 H px 0.1 0.1 0.2 0.2 0.1 0.0 27 H s 0.0 0.0 0.0 0.0 0.0 0.6 27 H px 0.1 0.1 0.2 0.2 0.1 0.0 28 H px 0.0 0.3 0.3 0.0 0.0 0.0 29 H px 0.0 0.3 0.3 0.0 0.0 0.0 30 C pz 0.0 0.0 0.0 0.0 0.0 0.4 30 C px 0.5 10.2 5.9 0.0 0.7 0.0 31 C pz 0.0 0.0 0.0 0.0 0.0 0.4 31 C px 0.5 10.2 5.9 0.0 0.7 0.0 32 H s 0.0 0.0 0.0 0.0 0.0 0.6 32 H px 0.1 0.1 0.2 0.2 0.1 0.0 33 H s 0.0 0.0 0.0 0.0 0.0 0.6 33 H px 0.1 0.1 0.2 0.2 0.1 0.0 34 H px 0.0 0.3 0.3 0.0 0.0 0.0 35 H px 0.0 0.3 0.3 0.0 0.0 0.0 162 163 164 165 166 167 0.80024 0.80677 0.80940 0.81100 0.82234 0.82286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.1 0.0 0.1 0.0 0 C pz 0.0 1.1 0.0 0.1 0.0 0.1 0 C px 6.6 0.0 0.0 0.0 0.0 0.0 0 C py 0.0 0.2 0.0 0.1 0.0 0.0 0 C dyz 0.0 0.1 0.0 0.1 0.0 0.0 0 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 1 C s 0.0 0.0 0.1 0.0 0.1 0.0 1 C pz 0.0 1.1 0.0 0.1 0.0 0.1 1 C px 6.6 0.0 0.0 0.0 0.0 0.0 1 C py 0.0 0.2 0.0 0.1 0.0 0.0 1 C dyz 0.0 0.1 0.0 0.1 0.0 0.0 1 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 2 C s 0.0 0.0 2.6 0.0 0.0 0.0 2 C pz 0.0 1.1 0.0 1.7 0.0 0.0 2 C py 0.0 0.0 6.9 0.0 0.0 0.0 2 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 2 C dyz 0.0 0.3 0.0 0.0 0.0 0.0 2 C dx2y2 0.0 0.0 0.6 0.0 0.0 0.0 3 C s 0.0 0.0 0.1 0.0 0.1 0.0 3 C pz 0.0 1.1 0.0 0.1 0.0 0.1 3 C px 6.6 0.0 0.0 0.0 0.0 0.0 3 C py 0.0 0.2 0.0 0.1 0.0 0.0 3 C dyz 0.0 0.1 0.0 0.1 0.0 0.0 3 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 4 C s 0.0 0.0 0.1 0.0 0.1 0.0 4 C pz 0.0 1.1 0.0 0.1 0.0 0.1 4 C px 6.6 0.0 0.0 0.0 0.0 0.0 4 C py 0.0 0.2 0.0 0.1 0.0 0.0 4 C dyz 0.0 0.1 0.0 0.1 0.0 0.0 4 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 5 C s 0.0 0.0 2.6 0.0 0.0 0.0 5 C pz 0.0 1.1 0.0 1.7 0.0 0.0 5 C py 0.0 0.0 6.9 0.0 0.0 0.0 5 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 5 C dyz 0.0 0.3 0.0 0.0 0.0 0.0 5 C dx2y2 0.0 0.0 0.6 0.0 0.0 0.0 6 C s 0.0 0.8 1.6 0.7 0.4 0.3 6 C pz 0.0 0.4 0.3 0.2 0.1 0.2 6 C px 1.6 0.0 0.0 0.0 0.0 0.0 6 C py 0.0 6.2 4.8 3.8 0.1 0.1 6 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 6 C dx2y2 0.0 0.1 0.5 0.8 0.0 0.0 7 C s 0.0 0.8 1.6 0.7 0.4 0.3 7 C pz 0.0 0.4 0.3 0.2 0.1 0.2 7 C px 1.6 0.0 0.0 0.0 0.0 0.0 7 C py 0.0 6.3 4.8 3.8 0.1 0.1 7 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 7 C dx2y2 0.0 0.1 0.5 0.8 0.0 0.0 8 H s 0.0 0.0 4.8 0.0 0.0 0.0 8 H py 0.0 0.0 0.4 0.0 0.0 0.0 9 C s 0.0 0.8 1.6 0.7 0.4 0.3 9 C pz 0.0 0.4 0.3 0.2 0.1 0.2 9 C px 1.6 0.0 0.0 0.0 0.0 0.0 9 C py 0.0 6.2 4.8 3.8 0.1 0.1 9 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 9 C dx2y2 0.0 0.1 0.5 0.8 0.0 0.0 10 C s 0.0 0.8 1.6 0.7 0.4 0.3 10 C pz 0.0 0.4 0.3 0.2 0.1 0.2 10 C px 1.6 0.0 0.0 0.0 0.0 0.0 10 C py 0.0 6.3 4.8 3.8 0.1 0.1 10 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 10 C dx2y2 0.0 0.1 0.5 0.8 0.0 0.0 11 H s 0.0 0.0 4.8 0.0 0.0 0.0 11 H py 0.0 0.0 0.4 0.0 0.0 0.0 12 C s 0.0 0.2 0.1 0.0 0.0 0.0 12 C px 8.0 0.0 0.0 0.0 0.0 0.0 12 C py 0.0 1.3 0.0 0.1 0.1 0.1 13 C s 0.0 0.2 0.1 0.0 0.0 0.0 13 C px 8.0 0.0 0.0 0.0 0.0 0.0 13 C py 0.0 1.3 0.0 0.1 0.1 0.1 14 H s 0.0 1.9 3.5 4.2 0.0 0.0 14 H py 0.0 0.3 0.3 0.2 0.0 0.0 15 H s 0.0 1.9 3.5 4.2 0.0 0.0 15 H py 0.0 0.3 0.3 0.2 0.0 0.0 16 C s 0.0 1.3 0.6 1.0 0.1 0.1 16 C pz 0.0 0.6 0.7 0.6 0.2 0.2 16 C px 4.7 0.0 0.0 0.0 0.0 0.0 16 C py 0.0 5.6 1.7 4.4 0.1 0.1 16 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 16 C dx2y2 0.0 0.1 0.0 0.3 0.4 0.3 16 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 17 C s 0.0 1.3 0.6 1.0 0.1 0.1 17 C pz 0.0 0.6 0.7 0.6 0.2 0.2 17 C px 4.7 0.0 0.0 0.0 0.0 0.0 17 C py 0.0 5.6 1.7 4.4 0.1 0.1 17 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 17 C dx2y2 0.0 0.1 0.0 0.3 0.4 0.3 17 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 18 C s 0.0 0.2 0.1 0.0 0.0 0.0 18 C px 8.0 0.0 0.0 0.0 0.0 0.0 18 C py 0.0 1.3 0.0 0.1 0.1 0.1 19 C s 0.0 0.2 0.1 0.0 0.0 0.0 19 C px 8.0 0.0 0.0 0.0 0.0 0.0 19 C py 0.0 1.3 0.0 0.1 0.1 0.1 20 H s 0.0 1.9 3.5 4.2 0.0 0.0 20 H py 0.0 0.3 0.3 0.2 0.0 0.0 21 H s 0.0 1.9 3.5 4.2 0.0 0.0 21 H py 0.0 0.3 0.3 0.2 0.0 0.0 22 C s 0.0 1.3 0.6 1.0 0.1 0.1 22 C pz 0.0 0.6 0.7 0.6 0.2 0.2 22 C px 4.7 0.0 0.0 0.0 0.0 0.0 22 C py 0.0 5.6 1.7 4.4 0.1 0.1 22 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 22 C dx2y2 0.0 0.1 0.0 0.3 0.4 0.3 22 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 23 C s 0.0 1.3 0.6 1.0 0.1 0.1 23 C pz 0.0 0.6 0.7 0.6 0.2 0.2 23 C px 4.7 0.0 0.0 0.0 0.0 0.0 23 C py 0.0 5.6 1.7 4.4 0.1 0.1 23 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 23 C dx2y2 0.0 0.1 0.0 0.3 0.4 0.3 23 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 24 C s 0.0 0.1 0.1 0.1 0.5 0.6 24 C pz 0.0 0.8 0.7 1.5 7.0 7.0 24 C px 2.7 0.0 0.0 0.0 0.0 0.0 24 C py 0.0 0.0 0.0 0.0 5.6 5.6 24 C dz2 0.0 0.1 0.1 0.1 0.4 0.4 24 C dyz 0.0 0.0 0.2 0.4 0.6 0.6 25 C s 0.0 0.1 0.1 0.1 0.5 0.6 25 C pz 0.0 0.8 0.7 1.5 7.0 7.0 25 C px 2.7 0.0 0.0 0.0 0.0 0.0 25 C py 0.0 0.0 0.0 0.0 5.6 5.6 25 C dz2 0.0 0.1 0.1 0.1 0.4 0.4 25 C dyz 0.0 0.0 0.2 0.4 0.6 0.6 26 H s 0.0 2.1 0.8 3.1 0.3 0.4 26 H px 0.4 0.0 0.0 0.0 0.0 0.0 26 H py 0.0 0.3 0.1 0.3 0.0 0.0 27 H s 0.0 2.1 0.8 3.1 0.3 0.4 27 H px 0.4 0.0 0.0 0.0 0.0 0.0 27 H py 0.0 0.3 0.1 0.3 0.0 0.0 28 H s 0.0 0.0 0.8 1.8 7.9 7.9 28 H pz 0.0 0.0 0.0 0.1 0.3 0.3 28 H px 0.3 0.0 0.0 0.0 0.0 0.0 28 H py 0.0 0.0 0.0 0.0 0.5 0.5 29 H s 0.0 0.0 0.8 1.8 7.9 7.9 29 H pz 0.0 0.0 0.0 0.1 0.3 0.3 29 H px 0.3 0.0 0.0 0.0 0.0 0.0 29 H py 0.0 0.0 0.0 0.0 0.5 0.5 30 C s 0.0 0.1 0.1 0.1 0.5 0.6 30 C pz 0.0 0.8 0.7 1.5 7.0 7.0 30 C px 2.7 0.0 0.0 0.0 0.0 0.0 30 C py 0.0 0.0 0.0 0.0 5.6 5.6 30 C dz2 0.0 0.1 0.1 0.1 0.4 0.4 30 C dyz 0.0 0.0 0.2 0.4 0.6 0.6 31 C s 0.0 0.1 0.1 0.1 0.5 0.6 31 C pz 0.0 0.8 0.7 1.5 7.0 7.0 31 C px 2.7 0.0 0.0 0.0 0.0 0.0 31 C py 0.0 0.0 0.0 0.0 5.6 5.6 31 C dz2 0.0 0.1 0.1 0.1 0.4 0.4 31 C dyz 0.0 0.0 0.2 0.4 0.6 0.6 32 H s 0.0 2.1 0.8 3.1 0.3 0.4 32 H px 0.4 0.0 0.0 0.0 0.0 0.0 32 H py 0.0 0.3 0.1 0.3 0.0 0.0 33 H s 0.0 2.1 0.8 3.1 0.3 0.4 33 H px 0.4 0.0 0.0 0.0 0.0 0.0 33 H py 0.0 0.3 0.1 0.3 0.0 0.0 34 H s 0.0 0.0 0.8 1.8 7.9 7.9 34 H pz 0.0 0.0 0.0 0.1 0.3 0.3 34 H px 0.3 0.0 0.0 0.0 0.0 0.0 34 H py 0.0 0.0 0.0 0.0 0.5 0.5 35 H s 0.0 0.0 0.8 1.8 7.9 7.9 35 H pz 0.0 0.0 0.0 0.1 0.3 0.3 35 H px 0.3 0.0 0.0 0.0 0.0 0.0 35 H py 0.0 0.0 0.0 0.0 0.5 0.5 168 169 170 171 172 173 0.82551 0.83346 0.83884 0.84229 0.84714 0.85564 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 0.1 0 C pz 0.1 0.1 0.0 0.1 3.8 0.6 0 C px 0.0 0.0 2.2 0.0 0.0 0.0 0 C py 0.1 0.5 0.0 0.1 0.3 1.7 0 C dyz 0.1 0.1 0.0 0.0 0.0 0.0 0 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 1 C s 0.0 0.0 0.0 0.1 0.0 0.1 1 C pz 0.1 0.1 0.0 0.1 3.8 0.6 1 C px 0.0 0.0 2.2 0.0 0.0 0.0 1 C py 0.1 0.5 0.0 0.1 0.3 1.7 1 C dyz 0.1 0.1 0.0 0.0 0.0 0.0 1 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 2 C s 0.5 0.1 0.0 0.0 1.2 0.0 2 C pz 0.0 0.0 0.0 1.6 0.0 1.8 2 C px 0.0 0.0 1.5 0.0 0.0 0.0 2 C py 5.2 1.5 0.0 0.0 8.9 0.0 2 C dz2 0.1 0.1 0.0 0.0 1.1 0.0 2 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 2 C dx2y2 1.1 0.0 0.0 0.0 0.2 0.0 2 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 3 C s 0.0 0.0 0.0 0.1 0.0 0.1 3 C pz 0.1 0.1 0.0 0.1 3.8 0.6 3 C px 0.0 0.0 2.2 0.0 0.0 0.0 3 C py 0.1 0.5 0.0 0.1 0.3 1.7 3 C dyz 0.1 0.1 0.0 0.0 0.0 0.0 3 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 4 C s 0.0 0.0 0.0 0.1 0.0 0.1 4 C pz 0.1 0.1 0.0 0.1 3.8 0.6 4 C px 0.0 0.0 2.2 0.0 0.0 0.0 4 C py 0.1 0.5 0.0 0.1 0.3 1.7 4 C dyz 0.1 0.1 0.0 0.0 0.0 0.0 4 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 5 C s 0.5 0.1 0.0 0.0 1.2 0.0 5 C pz 0.0 0.0 0.0 1.6 0.0 1.8 5 C px 0.0 0.0 1.5 0.0 0.0 0.0 5 C py 5.2 1.5 0.0 0.0 8.9 0.0 5 C dz2 0.1 0.1 0.0 0.0 1.1 0.0 5 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 5 C dx2y2 1.1 0.0 0.0 0.0 0.2 0.0 5 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 6 C s 0.1 0.0 0.0 0.1 0.3 0.5 6 C pz 1.5 1.2 0.0 0.1 0.6 0.7 6 C px 0.0 0.0 1.5 0.0 0.0 0.0 6 C py 0.0 0.5 0.0 4.3 3.2 4.1 6 C dz2 0.0 0.2 0.0 0.2 0.6 0.3 6 C dyz 0.0 0.2 0.0 0.0 0.1 0.1 6 C dx2y2 0.0 0.0 0.0 0.8 0.1 0.1 6 C dxy 0.0 0.0 0.4 0.0 0.0 0.0 7 C s 0.1 0.0 0.0 0.1 0.3 0.5 7 C pz 1.5 1.2 0.0 0.1 0.6 0.7 7 C px 0.0 0.0 1.5 0.0 0.0 0.0 7 C py 0.0 0.5 0.0 4.3 3.2 4.1 7 C dz2 0.0 0.2 0.0 0.2 0.6 0.3 7 C dyz 0.0 0.2 0.0 0.0 0.1 0.1 7 C dx2y2 0.0 0.0 0.0 0.8 0.1 0.1 7 C dxy 0.0 0.0 0.4 0.0 0.0 0.0 8 H s 6.0 0.1 0.0 0.0 6.8 0.0 8 H py 0.2 0.1 0.0 0.0 0.4 0.0 9 C s 0.1 0.0 0.0 0.1 0.3 0.5 9 C pz 1.5 1.2 0.0 0.1 0.6 0.7 9 C px 0.0 0.0 1.5 0.0 0.0 0.0 9 C py 0.0 0.5 0.0 4.3 3.2 4.1 9 C dz2 0.0 0.2 0.0 0.2 0.6 0.3 9 C dyz 0.0 0.2 0.0 0.0 0.1 0.1 9 C dx2y2 0.0 0.0 0.0 0.8 0.1 0.1 9 C dxy 0.0 0.0 0.4 0.0 0.0 0.0 10 C s 0.1 0.0 0.0 0.1 0.3 0.5 10 C pz 1.5 1.2 0.0 0.1 0.6 0.7 10 C px 0.0 0.0 1.5 0.0 0.0 0.0 10 C py 0.0 0.5 0.0 4.3 3.2 4.1 10 C dz2 0.0 0.2 0.0 0.2 0.6 0.3 10 C dyz 0.0 0.2 0.0 0.0 0.1 0.1 10 C dx2y2 0.0 0.0 0.0 0.8 0.1 0.1 10 C dxy 0.0 0.0 0.4 0.0 0.0 0.0 11 H s 6.0 0.1 0.0 0.0 6.8 0.0 11 H py 0.2 0.1 0.0 0.0 0.4 0.0 12 C s 0.0 0.0 0.0 0.0 0.2 0.0 12 C pz 0.2 2.1 0.0 0.5 0.5 2.3 12 C px 0.0 0.0 17.8 0.0 0.0 0.0 12 C py 0.2 0.8 0.0 0.0 0.8 0.1 13 C s 0.0 0.0 0.0 0.0 0.2 0.0 13 C pz 0.2 2.1 0.0 0.5 0.5 2.3 13 C px 0.0 0.0 17.8 0.0 0.0 0.0 13 C py 0.2 0.8 0.0 0.0 0.8 0.1 14 H s 0.0 0.7 0.0 5.2 3.3 2.6 14 H px 0.0 0.0 0.6 0.0 0.0 0.0 14 H py 0.0 0.0 0.0 0.1 0.1 0.2 15 H s 0.0 0.7 0.0 5.2 3.3 2.6 15 H px 0.0 0.0 0.6 0.0 0.0 0.0 15 H py 0.0 0.0 0.0 0.1 0.1 0.2 16 C s 0.4 0.9 0.0 0.1 0.3 0.5 16 C pz 0.0 0.0 0.0 0.2 0.2 0.0 16 C px 0.0 0.0 0.3 0.0 0.0 0.0 16 C py 4.8 8.5 0.0 2.9 0.1 4.4 16 C dz2 0.1 0.5 0.0 0.1 0.1 0.4 16 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 16 C dx2y2 0.7 0.3 0.0 0.6 0.1 0.2 16 C dxy 0.0 0.0 0.2 0.0 0.0 0.0 17 C s 0.4 0.9 0.0 0.1 0.3 0.5 17 C pz 0.0 0.0 0.0 0.2 0.2 0.0 17 C px 0.0 0.0 0.3 0.0 0.0 0.0 17 C py 4.8 8.5 0.0 2.9 0.1 4.4 17 C dz2 0.1 0.5 0.0 0.1 0.1 0.4 17 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 17 C dx2y2 0.7 0.3 0.0 0.6 0.1 0.2 17 C dxy 0.0 0.0 0.2 0.0 0.0 0.0 18 C s 0.0 0.0 0.0 0.0 0.2 0.0 18 C pz 0.2 2.1 0.0 0.5 0.5 2.3 18 C px 0.0 0.0 17.8 0.0 0.0 0.0 18 C py 0.2 0.8 0.0 0.0 0.8 0.1 19 C s 0.0 0.0 0.0 0.0 0.2 0.0 19 C pz 0.2 2.1 0.0 0.5 0.5 2.3 19 C px 0.0 0.0 17.8 0.0 0.0 0.0 19 C py 0.2 0.8 0.0 0.0 0.8 0.1 20 H s 0.0 0.7 0.0 5.2 3.3 2.6 20 H px 0.0 0.0 0.6 0.0 0.0 0.0 20 H py 0.0 0.0 0.0 0.1 0.1 0.2 21 H s 0.0 0.7 0.0 5.2 3.3 2.6 21 H px 0.0 0.0 0.6 0.0 0.0 0.0 21 H py 0.0 0.0 0.0 0.1 0.1 0.2 22 C s 0.4 0.9 0.0 0.1 0.3 0.5 22 C pz 0.0 0.0 0.0 0.2 0.2 0.0 22 C px 0.0 0.0 0.3 0.0 0.0 0.0 22 C py 4.8 8.5 0.0 2.9 0.1 4.4 22 C dz2 0.1 0.5 0.0 0.1 0.1 0.4 22 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 22 C dx2y2 0.7 0.3 0.0 0.6 0.1 0.2 22 C dxy 0.0 0.0 0.2 0.0 0.0 0.0 23 C s 0.4 0.9 0.0 0.1 0.3 0.5 23 C pz 0.0 0.0 0.0 0.2 0.2 0.0 23 C px 0.0 0.0 0.3 0.0 0.0 0.0 23 C py 4.8 8.5 0.0 2.9 0.1 4.4 23 C dz2 0.1 0.5 0.0 0.1 0.1 0.4 23 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 23 C dx2y2 0.7 0.3 0.0 0.6 0.1 0.2 23 C dxy 0.0 0.0 0.2 0.0 0.0 0.0 24 C s 0.2 0.1 0.0 0.2 0.0 0.1 24 C pz 1.8 1.0 0.0 1.5 0.0 0.5 24 C px 0.0 0.0 0.2 0.0 0.0 0.0 24 C py 0.1 0.2 0.0 0.3 0.2 0.2 24 C dz2 0.0 0.1 0.0 0.0 0.0 0.1 24 C dyz 0.3 0.0 0.0 0.2 0.1 0.1 25 C s 0.2 0.1 0.0 0.2 0.0 0.1 25 C pz 1.8 1.0 0.0 1.5 0.0 0.5 25 C px 0.0 0.0 0.2 0.0 0.0 0.0 25 C py 0.1 0.2 0.0 0.3 0.2 0.2 25 C dz2 0.0 0.1 0.0 0.0 0.0 0.1 25 C dyz 0.3 0.0 0.0 0.2 0.1 0.1 26 H s 5.1 5.1 0.0 4.0 0.1 3.5 26 H px 0.0 0.0 0.3 0.0 0.0 0.0 26 H py 0.3 0.4 0.0 0.1 0.0 0.2 27 H s 5.0 5.1 0.0 4.0 0.1 3.5 27 H px 0.0 0.0 0.3 0.0 0.0 0.0 27 H py 0.3 0.4 0.0 0.1 0.0 0.2 28 H s 2.1 0.0 0.0 1.8 0.1 0.1 28 H pz 0.1 0.1 0.0 0.1 0.0 0.1 28 H py 0.0 0.0 0.0 0.0 0.1 0.0 29 H s 2.1 0.0 0.0 1.8 0.1 0.1 29 H pz 0.1 0.1 0.0 0.1 0.0 0.1 29 H py 0.0 0.0 0.0 0.0 0.1 0.0 30 C s 0.2 0.1 0.0 0.2 0.0 0.1 30 C pz 1.8 1.0 0.0 1.5 0.0 0.5 30 C px 0.0 0.0 0.2 0.0 0.0 0.0 30 C py 0.1 0.2 0.0 0.3 0.2 0.2 30 C dz2 0.0 0.1 0.0 0.0 0.0 0.1 30 C dyz 0.3 0.0 0.0 0.2 0.1 0.1 31 C s 0.2 0.1 0.0 0.2 0.0 0.1 31 C pz 1.8 1.0 0.0 1.5 0.0 0.5 31 C px 0.0 0.0 0.2 0.0 0.0 0.0 31 C py 0.1 0.2 0.0 0.3 0.2 0.2 31 C dz2 0.0 0.1 0.0 0.0 0.0 0.1 31 C dyz 0.3 0.0 0.0 0.2 0.1 0.1 32 H s 5.1 5.1 0.0 4.0 0.1 3.5 32 H px 0.0 0.0 0.3 0.0 0.0 0.0 32 H py 0.3 0.4 0.0 0.1 0.0 0.2 33 H s 5.0 5.1 0.0 4.0 0.1 3.5 33 H px 0.0 0.0 0.3 0.0 0.0 0.0 33 H py 0.3 0.4 0.0 0.1 0.0 0.2 34 H s 2.1 0.0 0.0 1.8 0.1 0.1 34 H pz 0.1 0.1 0.0 0.1 0.0 0.1 34 H py 0.0 0.0 0.0 0.0 0.1 0.0 35 H s 2.1 0.0 0.0 1.8 0.1 0.1 35 H pz 0.1 0.1 0.0 0.1 0.0 0.1 35 H py 0.0 0.0 0.0 0.0 0.1 0.0 174 175 176 177 178 179 0.85585 0.86157 0.86930 0.88566 0.88666 0.92015 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 1.6 0 C pz 0.9 0.0 0.0 0.0 0.0 1.1 0 C px 0.0 18.0 8.5 0.0 0.0 0.0 0 C py 0.0 0.0 0.0 0.1 0.1 0.3 0 C dz2 0.0 0.0 0.0 0.0 0.0 0.3 0 C dyz 0.1 0.0 0.0 0.0 0.0 0.5 0 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 1 C s 0.0 0.0 0.0 0.0 0.1 1.6 1 C pz 0.9 0.0 0.0 0.0 0.0 1.1 1 C px 0.0 18.0 8.5 0.0 0.0 0.0 1 C py 0.0 0.0 0.0 0.1 0.1 0.3 1 C dz2 0.0 0.0 0.0 0.0 0.0 0.3 1 C dyz 0.1 0.0 0.0 0.0 0.0 0.5 1 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 2 C s 0.1 0.0 0.0 0.0 0.0 7.2 2 C px 0.0 4.5 0.0 0.0 0.0 0.0 2 C py 5.3 0.0 0.0 0.1 0.0 0.6 2 C dz2 0.4 0.0 0.0 0.0 0.0 0.5 2 C dxz 0.0 0.0 0.6 0.0 0.0 0.0 2 C dx2y2 1.4 0.0 0.0 0.0 0.0 0.4 2 C dxy 0.0 0.9 0.0 0.0 0.0 0.0 3 C s 0.0 0.0 0.0 0.0 0.1 1.6 3 C pz 0.9 0.0 0.0 0.0 0.0 1.1 3 C px 0.0 18.0 8.5 0.0 0.0 0.0 3 C py 0.0 0.0 0.0 0.1 0.1 0.3 3 C dz2 0.0 0.0 0.0 0.0 0.0 0.3 3 C dyz 0.1 0.0 0.0 0.0 0.0 0.5 3 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 4 C s 0.0 0.0 0.0 0.0 0.1 1.6 4 C pz 0.9 0.0 0.0 0.0 0.0 1.1 4 C px 0.0 18.0 8.5 0.0 0.0 0.0 4 C py 0.0 0.0 0.0 0.1 0.1 0.3 4 C dz2 0.0 0.0 0.0 0.0 0.0 0.3 4 C dyz 0.1 0.0 0.0 0.0 0.0 0.5 4 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 5 C s 0.1 0.0 0.0 0.0 0.0 7.2 5 C px 0.0 4.5 0.0 0.0 0.0 0.0 5 C py 5.3 0.0 0.0 0.1 0.0 0.6 5 C dz2 0.4 0.0 0.0 0.0 0.0 0.5 5 C dxz 0.0 0.0 0.6 0.0 0.0 0.0 5 C dx2y2 1.4 0.0 0.0 0.0 0.0 0.4 5 C dxy 0.0 0.9 0.0 0.0 0.0 0.0 6 C s 0.0 0.0 0.0 0.4 0.5 0.1 6 C pz 0.3 0.0 0.0 0.5 0.5 3.0 6 C px 0.0 0.0 2.9 0.0 0.0 0.0 6 C py 4.3 0.0 0.0 0.1 0.0 0.1 6 C dz2 0.3 0.0 0.0 0.0 0.0 0.0 6 C dxz 0.0 0.4 0.0 0.0 0.0 0.0 6 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 6 C dx2y2 0.9 0.0 0.0 0.1 0.1 0.0 6 C dxy 0.0 0.2 0.5 0.0 0.0 0.0 7 C s 0.0 0.0 0.0 0.4 0.5 0.1 7 C pz 0.3 0.0 0.0 0.5 0.5 3.0 7 C px 0.0 0.0 2.9 0.0 0.0 0.0 7 C py 4.3 0.0 0.0 0.1 0.0 0.1 7 C dz2 0.3 0.0 0.0 0.0 0.0 0.0 7 C dxz 0.0 0.4 0.0 0.0 0.0 0.0 7 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 7 C dx2y2 0.9 0.0 0.0 0.1 0.1 0.0 7 C dxy 0.0 0.2 0.5 0.0 0.0 0.0 8 H s 7.9 0.0 0.0 0.0 0.0 0.3 8 H px 0.0 1.6 0.0 0.0 0.0 0.0 8 H py 0.1 0.0 0.0 0.0 0.0 0.2 9 C s 0.0 0.0 0.0 0.4 0.5 0.1 9 C pz 0.3 0.0 0.0 0.5 0.5 3.0 9 C px 0.0 0.1 2.9 0.0 0.0 0.0 9 C py 4.3 0.0 0.0 0.1 0.0 0.1 9 C dz2 0.3 0.0 0.0 0.0 0.0 0.0 9 C dxz 0.0 0.4 0.0 0.0 0.0 0.0 9 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 9 C dx2y2 0.9 0.0 0.0 0.1 0.1 0.0 9 C dxy 0.0 0.2 0.5 0.0 0.0 0.0 10 C s 0.0 0.0 0.0 0.4 0.5 0.1 10 C pz 0.3 0.0 0.0 0.5 0.5 3.0 10 C px 0.0 0.1 2.9 0.0 0.0 0.0 10 C py 4.3 0.0 0.0 0.1 0.0 0.1 10 C dz2 0.3 0.0 0.0 0.0 0.0 0.0 10 C dxz 0.0 0.4 0.0 0.0 0.0 0.0 10 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 10 C dx2y2 0.9 0.0 0.0 0.1 0.1 0.0 10 C dxy 0.0 0.2 0.5 0.0 0.0 0.0 11 H s 7.9 0.0 0.0 0.0 0.0 0.3 11 H px 0.0 1.6 0.0 0.0 0.0 0.0 11 H py 0.1 0.0 0.0 0.0 0.0 0.2 12 C s 0.0 0.0 0.0 0.2 0.2 1.8 12 C pz 0.4 0.0 0.0 0.0 0.0 0.1 12 C px 0.0 1.1 11.0 0.0 0.0 0.0 12 C py 0.0 0.0 0.0 0.0 0.0 0.7 12 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 12 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 13 C s 0.0 0.0 0.0 0.2 0.2 1.8 13 C pz 0.4 0.0 0.0 0.0 0.0 0.1 13 C px 0.0 1.1 11.0 0.0 0.0 0.0 13 C py 0.0 0.0 0.0 0.0 0.0 0.7 13 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 13 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 14 H s 5.8 0.0 0.0 0.0 0.1 0.1 14 H pz 0.0 0.0 0.0 0.1 0.0 0.7 14 H px 0.0 0.2 0.9 0.0 0.0 0.0 15 H s 5.8 0.0 0.0 0.0 0.1 0.1 15 H pz 0.0 0.0 0.0 0.1 0.0 0.7 15 H px 0.0 0.2 0.9 0.0 0.0 0.0 16 C s 0.1 0.0 0.0 0.8 0.7 4.0 16 C pz 0.3 0.0 0.0 0.8 0.9 0.3 16 C px 0.0 0.9 0.0 0.0 0.0 0.0 16 C py 0.9 0.0 0.0 2.3 2.5 0.1 16 C dz2 0.1 0.0 0.0 0.1 0.1 0.1 16 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 16 C dyz 0.0 0.0 0.0 0.1 0.1 0.2 16 C dx2y2 0.2 0.0 0.0 0.2 0.2 0.2 16 C dxy 0.0 0.0 0.2 0.0 0.0 0.0 17 C s 0.1 0.0 0.0 0.8 0.7 4.0 17 C pz 0.3 0.0 0.0 0.8 0.9 0.3 17 C px 0.0 0.9 0.0 0.0 0.0 0.0 17 C py 0.9 0.0 0.0 2.3 2.5 0.1 17 C dz2 0.1 0.0 0.0 0.1 0.1 0.1 17 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 17 C dyz 0.0 0.0 0.0 0.1 0.1 0.2 17 C dx2y2 0.2 0.0 0.0 0.2 0.2 0.2 17 C dxy 0.0 0.0 0.2 0.0 0.0 0.0 18 C s 0.0 0.0 0.0 0.2 0.2 1.8 18 C pz 0.4 0.0 0.0 0.0 0.0 0.1 18 C px 0.0 1.1 11.0 0.0 0.0 0.0 18 C py 0.0 0.0 0.0 0.0 0.0 0.7 18 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 18 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 19 C s 0.0 0.0 0.0 0.2 0.2 1.8 19 C pz 0.4 0.0 0.0 0.0 0.0 0.1 19 C px 0.0 1.1 11.0 0.0 0.0 0.0 19 C py 0.0 0.0 0.0 0.0 0.0 0.7 19 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 19 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 20 H s 5.8 0.0 0.0 0.0 0.1 0.1 20 H pz 0.0 0.0 0.0 0.1 0.0 0.7 20 H px 0.0 0.2 0.9 0.0 0.0 0.0 21 H s 5.8 0.0 0.0 0.0 0.1 0.1 21 H pz 0.0 0.0 0.0 0.1 0.0 0.7 21 H px 0.0 0.2 0.9 0.0 0.0 0.0 22 C s 0.1 0.0 0.0 0.8 0.7 4.0 22 C pz 0.3 0.0 0.0 0.8 0.9 0.3 22 C px 0.0 0.9 0.0 0.0 0.0 0.0 22 C py 0.9 0.0 0.0 2.3 2.5 0.1 22 C dz2 0.1 0.0 0.0 0.1 0.1 0.1 22 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 22 C dyz 0.0 0.0 0.0 0.1 0.1 0.2 22 C dx2y2 0.2 0.0 0.0 0.2 0.2 0.2 22 C dxy 0.0 0.0 0.2 0.0 0.0 0.0 23 C s 0.1 0.0 0.0 0.8 0.7 4.0 23 C pz 0.3 0.0 0.0 0.8 0.9 0.3 23 C px 0.0 0.9 0.0 0.0 0.0 0.0 23 C py 0.9 0.0 0.0 2.3 2.5 0.1 23 C dz2 0.1 0.0 0.0 0.1 0.1 0.1 23 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 23 C dyz 0.0 0.0 0.0 0.1 0.1 0.2 23 C dx2y2 0.2 0.0 0.0 0.2 0.2 0.2 23 C dxy 0.0 0.0 0.2 0.0 0.0 0.0 24 C s 0.0 0.0 0.0 4.7 4.5 0.7 24 C pz 0.4 0.0 0.0 4.7 4.5 0.6 24 C px 0.0 0.3 0.0 0.0 0.0 0.0 24 C py 0.1 0.0 0.0 1.2 1.1 2.1 24 C dz2 0.0 0.0 0.0 0.3 0.3 0.2 24 C dyz 0.0 0.0 0.0 0.4 0.4 0.1 25 C s 0.0 0.0 0.0 4.7 4.5 0.7 25 C pz 0.4 0.0 0.0 4.7 4.5 0.6 25 C px 0.0 0.3 0.0 0.0 0.0 0.0 25 C py 0.1 0.0 0.0 1.2 1.1 2.1 25 C dz2 0.0 0.0 0.0 0.3 0.3 0.2 25 C dyz 0.0 0.0 0.0 0.4 0.4 0.1 26 H s 1.4 0.0 0.0 2.1 2.4 0.4 26 H pz 0.0 0.0 0.0 0.1 0.1 0.0 26 H px 0.0 0.1 0.2 0.0 0.0 0.0 26 H py 0.0 0.0 0.0 0.1 0.1 0.2 27 H s 1.4 0.0 0.0 2.1 2.4 0.4 27 H pz 0.0 0.0 0.0 0.1 0.1 0.0 27 H px 0.0 0.1 0.2 0.0 0.0 0.0 27 H py 0.0 0.0 0.0 0.1 0.1 0.2 28 H s 0.5 0.0 0.0 5.2 5.1 0.1 28 H pz 0.0 0.0 0.0 0.2 0.2 0.1 29 H s 0.5 0.0 0.0 5.2 5.1 0.1 29 H pz 0.0 0.0 0.0 0.2 0.2 0.1 30 C s 0.0 0.0 0.0 4.7 4.5 0.7 30 C pz 0.4 0.0 0.0 4.7 4.5 0.6 30 C px 0.0 0.3 0.0 0.0 0.0 0.0 30 C py 0.1 0.0 0.0 1.2 1.1 2.1 30 C dz2 0.0 0.0 0.0 0.3 0.3 0.2 30 C dyz 0.0 0.0 0.0 0.4 0.4 0.1 31 C s 0.0 0.0 0.0 4.7 4.5 0.7 31 C pz 0.4 0.0 0.0 4.7 4.5 0.6 31 C px 0.0 0.3 0.0 0.0 0.0 0.0 31 C py 0.1 0.0 0.0 1.2 1.1 2.1 31 C dz2 0.0 0.0 0.0 0.3 0.3 0.2 31 C dyz 0.0 0.0 0.0 0.4 0.4 0.1 32 H s 1.4 0.0 0.0 2.1 2.4 0.4 32 H pz 0.0 0.0 0.0 0.1 0.1 0.0 32 H px 0.0 0.1 0.2 0.0 0.0 0.0 32 H py 0.0 0.0 0.0 0.1 0.1 0.2 33 H s 1.4 0.0 0.0 2.1 2.4 0.4 33 H pz 0.0 0.0 0.0 0.1 0.1 0.0 33 H px 0.0 0.1 0.2 0.0 0.0 0.0 33 H py 0.0 0.0 0.0 0.1 0.1 0.2 34 H s 0.5 0.0 0.0 5.2 5.1 0.1 34 H pz 0.0 0.0 0.0 0.2 0.2 0.1 35 H s 0.5 0.0 0.0 5.2 5.1 0.1 35 H pz 0.0 0.0 0.0 0.2 0.2 0.1 180 181 182 183 184 185 0.92451 0.93748 0.95064 0.95725 0.95965 0.97596 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 2.6 1.2 6.2 0.9 0.9 3.2 0 C pz 0.8 0.0 0.0 0.1 1.4 0.7 0 C py 0.5 2.0 0.5 1.2 0.1 1.4 0 C dz2 0.4 0.1 0.0 0.2 0.0 0.4 0 C dyz 0.4 0.0 0.0 0.0 0.0 0.0 0 C dx2y2 0.2 0.0 0.5 0.1 0.0 0.1 1 C s 2.6 1.2 6.2 0.9 0.9 3.2 1 C pz 0.8 0.0 0.0 0.1 1.4 0.7 1 C py 0.5 2.0 0.5 1.2 0.1 1.4 1 C dz2 0.4 0.1 0.0 0.2 0.0 0.4 1 C dyz 0.4 0.0 0.0 0.0 0.0 0.0 1 C dx2y2 0.2 0.0 0.5 0.1 0.0 0.1 2 C s 0.0 0.0 0.0 0.6 1.1 0.0 2 C pz 4.3 0.1 1.2 0.0 0.0 5.4 2 C py 0.0 0.0 0.0 0.8 1.0 0.0 2 C dz2 0.0 0.0 0.0 0.3 0.0 0.0 2 C dyz 0.3 0.4 0.6 0.0 0.0 0.3 2 C dx2y2 0.0 0.0 0.0 0.1 0.3 0.0 3 C s 2.6 1.2 6.2 0.9 0.9 3.2 3 C pz 0.8 0.0 0.0 0.1 1.4 0.7 3 C py 0.5 2.0 0.5 1.2 0.1 1.4 3 C dz2 0.4 0.1 0.0 0.2 0.0 0.4 3 C dyz 0.4 0.0 0.0 0.0 0.0 0.0 3 C dx2y2 0.2 0.0 0.5 0.1 0.0 0.1 4 C s 2.6 1.2 6.2 0.9 0.9 3.2 4 C pz 0.8 0.0 0.0 0.1 1.4 0.7 4 C py 0.5 2.0 0.5 1.2 0.1 1.4 4 C dz2 0.4 0.1 0.0 0.2 0.0 0.4 4 C dyz 0.4 0.0 0.0 0.0 0.0 0.0 4 C dx2y2 0.2 0.0 0.5 0.1 0.0 0.1 5 C s 0.0 0.0 0.0 0.6 1.1 0.0 5 C pz 4.3 0.1 1.2 0.0 0.0 5.4 5 C py 0.0 0.0 0.0 0.8 1.0 0.0 5 C dz2 0.0 0.0 0.0 0.3 0.0 0.0 5 C dyz 0.3 0.4 0.6 0.0 0.0 0.3 5 C dx2y2 0.0 0.0 0.0 0.1 0.3 0.0 6 C s 7.0 0.2 0.3 3.1 0.9 3.2 6 C pz 0.0 1.2 1.5 0.9 1.0 0.4 6 C py 0.5 0.1 0.2 0.6 0.7 2.3 6 C dz2 0.6 0.0 0.0 0.3 0.0 0.1 6 C dyz 0.1 0.3 0.6 0.0 0.4 0.1 6 C dx2y2 0.3 0.0 0.1 0.2 0.3 1.1 7 C s 7.0 0.2 0.3 3.1 0.9 3.2 7 C pz 0.0 1.2 1.5 0.9 1.0 0.4 7 C py 0.5 0.1 0.2 0.6 0.7 2.3 7 C dz2 0.6 0.0 0.0 0.3 0.0 0.1 7 C dyz 0.1 0.3 0.6 0.0 0.4 0.1 7 C dx2y2 0.3 0.0 0.1 0.2 0.3 1.1 8 H s 0.0 0.0 0.0 0.8 0.1 0.0 8 H pz 1.1 0.0 0.0 0.0 0.0 1.1 8 H py 0.0 0.0 0.0 0.2 0.1 0.0 9 C s 7.0 0.2 0.3 3.1 0.9 3.2 9 C pz 0.0 1.2 1.5 0.9 1.0 0.4 9 C py 0.5 0.1 0.2 0.6 0.7 2.3 9 C dz2 0.6 0.0 0.0 0.3 0.0 0.1 9 C dyz 0.1 0.3 0.6 0.0 0.4 0.1 9 C dx2y2 0.3 0.0 0.1 0.2 0.3 1.1 10 C s 7.0 0.2 0.3 3.1 0.9 3.2 10 C pz 0.0 1.2 1.5 0.9 1.0 0.4 10 C py 0.5 0.1 0.2 0.6 0.7 2.3 10 C dz2 0.6 0.0 0.0 0.3 0.0 0.1 10 C dyz 0.1 0.3 0.6 0.0 0.4 0.1 10 C dx2y2 0.3 0.0 0.1 0.2 0.3 1.1 11 H s 0.0 0.0 0.0 0.8 0.1 0.0 11 H pz 1.1 0.0 0.0 0.0 0.0 1.1 11 H py 0.0 0.0 0.0 0.2 0.1 0.0 12 C s 0.9 1.5 5.3 0.8 4.6 0.1 12 C pz 0.9 0.3 0.1 1.2 0.1 1.4 12 C py 0.3 0.9 0.6 0.3 1.0 0.2 12 C dz2 0.2 0.1 0.1 0.1 0.3 0.0 12 C dyz 0.4 0.1 0.0 0.6 0.0 0.0 12 C dx2y2 0.1 0.1 0.4 0.0 0.3 0.0 13 C s 0.9 1.5 5.3 0.8 4.6 0.1 13 C pz 0.9 0.3 0.1 1.2 0.1 1.4 13 C py 0.3 0.9 0.6 0.3 1.0 0.2 13 C dz2 0.2 0.1 0.1 0.1 0.3 0.0 13 C dyz 0.4 0.1 0.0 0.6 0.0 0.0 13 C dx2y2 0.1 0.1 0.4 0.0 0.3 0.0 14 H s 0.6 0.0 0.0 0.3 0.1 0.2 14 H pz 0.0 0.3 0.0 0.2 0.1 0.1 14 H py 0.2 0.0 0.0 0.1 0.1 0.3 15 H s 0.6 0.0 0.0 0.3 0.1 0.2 15 H pz 0.0 0.3 0.0 0.2 0.1 0.1 15 H py 0.2 0.0 0.0 0.1 0.1 0.3 16 C s 0.1 5.9 0.2 0.2 0.4 0.2 16 C pz 2.0 0.9 2.3 5.3 3.5 2.3 16 C py 0.1 0.0 0.1 0.3 0.2 0.2 16 C dz2 0.0 0.1 0.0 0.2 0.0 0.0 16 C dyz 0.1 0.2 0.2 0.1 0.3 0.0 16 C dx2y2 0.0 0.3 0.0 0.0 0.0 0.1 17 C s 0.1 5.9 0.2 0.2 0.4 0.2 17 C pz 2.0 0.9 2.3 5.2 3.5 2.3 17 C py 0.1 0.0 0.1 0.3 0.2 0.2 17 C dz2 0.0 0.1 0.0 0.2 0.0 0.0 17 C dyz 0.1 0.2 0.2 0.1 0.3 0.0 17 C dx2y2 0.0 0.3 0.0 0.0 0.0 0.1 18 C s 0.9 1.5 5.3 0.8 4.6 0.1 18 C pz 0.9 0.3 0.1 1.2 0.1 1.4 18 C py 0.3 0.9 0.6 0.3 1.0 0.2 18 C dz2 0.2 0.1 0.1 0.1 0.3 0.0 18 C dyz 0.4 0.1 0.0 0.6 0.0 0.0 18 C dx2y2 0.1 0.1 0.4 0.0 0.3 0.0 19 C s 0.9 1.5 5.3 0.8 4.6 0.1 19 C pz 0.9 0.3 0.1 1.2 0.1 1.4 19 C py 0.3 0.9 0.6 0.3 1.0 0.2 19 C dz2 0.2 0.1 0.1 0.1 0.3 0.0 19 C dyz 0.4 0.1 0.0 0.6 0.0 0.0 19 C dx2y2 0.1 0.1 0.4 0.0 0.3 0.0 20 H s 0.6 0.0 0.0 0.3 0.1 0.2 20 H pz 0.0 0.3 0.0 0.2 0.1 0.1 20 H py 0.2 0.0 0.0 0.1 0.1 0.3 21 H s 0.6 0.0 0.0 0.3 0.1 0.2 21 H pz 0.0 0.3 0.0 0.2 0.1 0.1 21 H py 0.2 0.0 0.0 0.1 0.1 0.3 22 C s 0.1 5.9 0.2 0.2 0.4 0.2 22 C pz 2.0 0.9 2.3 5.3 3.5 2.3 22 C py 0.1 0.0 0.1 0.3 0.2 0.2 22 C dz2 0.0 0.1 0.0 0.2 0.0 0.0 22 C dyz 0.1 0.2 0.2 0.1 0.3 0.0 22 C dx2y2 0.0 0.3 0.0 0.0 0.0 0.1 23 C s 0.1 5.9 0.2 0.2 0.4 0.2 23 C pz 2.0 0.9 2.3 5.2 3.5 2.3 23 C py 0.1 0.0 0.1 0.3 0.2 0.2 23 C dz2 0.0 0.1 0.0 0.2 0.0 0.0 23 C dyz 0.1 0.2 0.2 0.1 0.3 0.0 23 C dx2y2 0.0 0.3 0.0 0.0 0.0 0.1 24 C s 0.3 1.5 2.5 0.4 4.1 1.8 24 C pz 0.1 1.7 1.0 0.9 0.8 0.0 24 C py 1.6 4.0 0.2 3.0 0.4 0.5 24 C dz2 0.0 0.4 0.0 0.0 0.1 0.1 24 C dyz 0.0 0.1 0.1 0.0 0.3 0.1 24 C dx2y2 0.0 0.0 0.2 0.0 0.3 0.1 25 C s 0.3 1.5 2.5 0.4 4.1 1.8 25 C pz 0.1 1.7 1.0 0.9 0.8 0.0 25 C py 1.6 4.0 0.2 3.0 0.4 0.5 25 C dz2 0.0 0.4 0.0 0.0 0.1 0.1 25 C dyz 0.0 0.1 0.1 0.0 0.3 0.1 25 C dx2y2 0.0 0.0 0.2 0.0 0.3 0.1 26 H s 0.0 0.3 0.0 0.0 0.1 0.0 26 H pz 0.4 0.1 0.3 1.1 0.6 0.5 26 H py 0.0 0.2 0.0 0.0 0.0 0.0 27 H s 0.0 0.3 0.0 0.0 0.1 0.0 27 H pz 0.4 0.1 0.3 1.1 0.6 0.5 27 H py 0.0 0.2 0.0 0.0 0.0 0.0 28 H s 0.1 0.1 0.1 0.0 0.1 0.0 28 H pz 0.0 0.3 0.0 0.1 0.0 0.0 28 H py 0.2 0.3 0.1 0.6 0.3 0.2 29 H s 0.1 0.1 0.1 0.0 0.1 0.0 29 H pz 0.0 0.3 0.0 0.1 0.0 0.0 29 H py 0.2 0.3 0.1 0.6 0.3 0.2 30 C s 0.3 1.5 2.5 0.4 4.1 1.8 30 C pz 0.1 1.7 1.0 0.9 0.8 0.0 30 C py 1.6 4.0 0.2 3.0 0.4 0.5 30 C dz2 0.0 0.4 0.0 0.0 0.1 0.1 30 C dyz 0.0 0.1 0.1 0.0 0.3 0.1 30 C dx2y2 0.0 0.0 0.2 0.0 0.3 0.1 31 C s 0.3 1.5 2.5 0.4 4.1 1.8 31 C pz 0.1 1.7 1.0 0.9 0.8 0.0 31 C py 1.6 4.0 0.2 3.0 0.4 0.5 31 C dz2 0.0 0.4 0.0 0.0 0.1 0.1 31 C dyz 0.0 0.1 0.1 0.0 0.3 0.1 31 C dx2y2 0.0 0.0 0.2 0.0 0.3 0.1 32 H s 0.0 0.3 0.0 0.0 0.1 0.0 32 H pz 0.4 0.1 0.3 1.1 0.6 0.5 32 H py 0.0 0.2 0.0 0.0 0.0 0.0 33 H s 0.0 0.3 0.0 0.0 0.1 0.0 33 H pz 0.4 0.1 0.3 1.1 0.6 0.5 33 H py 0.0 0.2 0.0 0.0 0.0 0.0 34 H s 0.1 0.1 0.1 0.0 0.1 0.0 34 H pz 0.0 0.3 0.0 0.1 0.0 0.0 34 H py 0.2 0.3 0.1 0.6 0.3 0.2 35 H s 0.1 0.1 0.1 0.0 0.1 0.0 35 H pz 0.0 0.3 0.0 0.1 0.0 0.0 35 H py 0.2 0.3 0.1 0.6 0.3 0.2 186 187 188 189 190 191 0.98272 1.00099 1.00793 1.02515 1.03162 1.03184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.5 0.6 2.3 2.5 0.5 0.9 0 C pz 1.3 0.2 0.1 0.9 0.4 1.6 0 C py 0.1 1.5 2.0 2.0 1.1 0.1 0 C dz2 0.1 0.2 0.2 0.2 0.0 0.0 0 C dyz 0.4 0.2 0.0 0.0 0.2 0.1 0 C dx2y2 0.0 0.0 0.1 1.3 0.0 0.4 1 C s 0.5 0.6 2.3 2.5 0.5 0.9 1 C pz 1.3 0.2 0.1 0.9 0.4 1.6 1 C py 0.1 1.5 2.0 2.0 1.1 0.1 1 C dz2 0.1 0.2 0.2 0.2 0.0 0.0 1 C dyz 0.4 0.2 0.0 0.0 0.2 0.1 1 C dx2y2 0.0 0.0 0.1 1.3 0.0 0.4 2 C s 6.1 6.9 0.0 0.0 0.0 2.9 2 C pz 0.0 0.0 1.5 1.0 1.5 0.0 2 C py 0.2 3.4 0.0 0.0 0.0 1.8 2 C dz2 0.3 0.1 0.0 0.0 0.0 0.1 2 C dyz 0.0 0.0 0.3 0.1 0.4 0.0 2 C dx2y2 0.3 2.1 0.0 0.0 0.0 0.2 3 C s 0.5 0.6 2.3 2.5 0.5 0.9 3 C pz 1.3 0.2 0.1 0.9 0.4 1.6 3 C py 0.1 1.5 2.0 2.0 1.1 0.1 3 C dz2 0.1 0.2 0.2 0.2 0.0 0.0 3 C dyz 0.4 0.2 0.0 0.0 0.2 0.1 3 C dx2y2 0.0 0.0 0.1 1.3 0.0 0.4 4 C s 0.5 0.6 2.3 2.5 0.5 0.9 4 C pz 1.3 0.2 0.1 0.9 0.4 1.6 4 C py 0.1 1.5 2.0 2.0 1.1 0.1 4 C dz2 0.1 0.2 0.2 0.2 0.0 0.0 4 C dyz 0.4 0.2 0.0 0.0 0.2 0.1 4 C dx2y2 0.0 0.0 0.1 1.3 0.0 0.4 5 C s 6.1 6.9 0.0 0.0 0.0 2.9 5 C pz 0.0 0.0 1.5 1.0 1.5 0.0 5 C py 0.2 3.4 0.0 0.0 0.0 1.8 5 C dz2 0.3 0.1 0.0 0.0 0.0 0.1 5 C dyz 0.0 0.0 0.3 0.1 0.4 0.0 5 C dx2y2 0.3 2.1 0.0 0.0 0.0 0.2 6 C s 2.7 0.0 0.1 2.4 0.4 3.3 6 C pz 0.2 5.4 0.5 0.3 2.4 1.2 6 C py 0.3 0.0 0.2 1.1 0.2 2.0 6 C dyz 0.0 0.2 0.5 0.0 0.0 0.1 6 C dx2y2 0.1 0.0 0.0 0.2 0.0 0.7 7 C s 2.7 0.0 0.1 2.4 0.4 3.3 7 C pz 0.2 5.4 0.5 0.3 2.4 1.2 7 C py 0.3 0.0 0.2 1.1 0.2 2.0 7 C dyz 0.0 0.2 0.5 0.0 0.0 0.1 7 C dx2y2 0.1 0.0 0.0 0.2 0.0 0.7 8 H s 0.2 0.1 0.0 0.0 0.0 0.4 8 H pz 0.0 0.0 0.9 0.2 0.3 0.0 8 H py 0.1 0.5 0.0 0.0 0.0 0.0 9 C s 2.7 0.0 0.1 2.4 0.4 3.3 9 C pz 0.2 5.4 0.5 0.3 2.4 1.2 9 C py 0.3 0.0 0.2 1.1 0.2 2.0 9 C dyz 0.0 0.2 0.5 0.0 0.0 0.1 9 C dx2y2 0.1 0.0 0.0 0.2 0.0 0.7 10 C s 2.7 0.0 0.1 2.4 0.4 3.3 10 C pz 0.2 5.4 0.5 0.3 2.4 1.2 10 C py 0.3 0.0 0.2 1.1 0.2 2.0 10 C dyz 0.0 0.2 0.5 0.0 0.0 0.1 10 C dx2y2 0.1 0.0 0.0 0.2 0.0 0.7 11 H s 0.2 0.1 0.0 0.0 0.0 0.4 11 H pz 0.0 0.0 0.9 0.2 0.3 0.0 11 H py 0.1 0.5 0.0 0.0 0.0 0.0 12 C s 0.5 0.4 0.9 0.3 2.3 2.5 12 C pz 0.7 0.3 0.5 1.7 0.3 0.7 12 C py 0.3 0.6 3.7 0.6 0.4 1.0 12 C dz2 0.1 0.1 0.1 0.2 0.4 0.0 12 C dyz 0.1 0.3 0.2 0.2 0.2 0.1 12 C dx2y2 0.0 0.2 0.0 0.0 0.2 0.8 13 C s 0.5 0.4 0.9 0.3 2.3 2.5 13 C pz 0.7 0.3 0.5 1.7 0.3 0.7 13 C py 0.3 0.6 3.7 0.6 0.4 1.0 13 C dz2 0.1 0.1 0.1 0.2 0.4 0.0 13 C dyz 0.1 0.3 0.2 0.2 0.2 0.1 13 C dx2y2 0.0 0.2 0.0 0.0 0.2 0.8 14 H s 0.1 0.0 0.1 0.2 0.1 0.1 14 H pz 0.1 1.5 0.0 0.1 1.1 0.1 15 H s 0.1 0.0 0.1 0.2 0.1 0.1 15 H pz 0.1 1.5 0.0 0.1 1.1 0.1 16 C s 3.8 1.5 1.8 3.9 0.3 0.2 16 C pz 0.0 2.1 1.6 0.2 2.0 1.3 16 C py 0.1 0.6 0.9 1.4 1.5 0.4 16 C dz2 0.0 0.0 0.3 0.0 0.5 0.0 16 C dyz 0.0 0.1 0.2 0.3 0.1 0.2 16 C dx2y2 0.4 0.6 0.3 0.6 0.0 0.1 17 C s 3.8 1.5 1.8 3.9 0.3 0.2 17 C pz 0.0 2.1 1.6 0.2 2.0 1.3 17 C py 0.1 0.6 0.9 1.4 1.5 0.4 17 C dz2 0.0 0.0 0.3 0.0 0.5 0.0 17 C dyz 0.0 0.1 0.2 0.3 0.1 0.2 17 C dx2y2 0.4 0.6 0.3 0.6 0.0 0.1 18 C s 0.5 0.4 0.9 0.3 2.3 2.5 18 C pz 0.7 0.3 0.5 1.7 0.3 0.7 18 C py 0.3 0.6 3.7 0.6 0.4 1.0 18 C dz2 0.1 0.1 0.1 0.2 0.4 0.0 18 C dyz 0.1 0.3 0.2 0.2 0.2 0.1 18 C dx2y2 0.0 0.2 0.0 0.0 0.2 0.8 19 C s 0.5 0.4 0.9 0.3 2.3 2.5 19 C pz 0.7 0.3 0.5 1.7 0.3 0.7 19 C py 0.3 0.6 3.7 0.6 0.4 1.0 19 C dz2 0.1 0.1 0.1 0.2 0.4 0.0 19 C dyz 0.1 0.3 0.2 0.2 0.2 0.1 19 C dx2y2 0.0 0.2 0.0 0.0 0.2 0.8 20 H s 0.1 0.0 0.1 0.2 0.1 0.1 20 H pz 0.1 1.5 0.0 0.1 1.1 0.1 21 H s 0.1 0.0 0.1 0.2 0.1 0.1 21 H pz 0.1 1.5 0.0 0.1 1.1 0.1 22 C s 3.8 1.5 1.8 3.9 0.3 0.2 22 C pz 0.0 2.1 1.6 0.2 2.0 1.3 22 C py 0.1 0.6 0.9 1.4 1.5 0.4 22 C dz2 0.0 0.0 0.3 0.0 0.5 0.0 22 C dyz 0.0 0.1 0.2 0.3 0.1 0.2 22 C dx2y2 0.4 0.6 0.3 0.6 0.0 0.1 23 C s 3.8 1.5 1.8 3.9 0.3 0.2 23 C pz 0.0 2.1 1.6 0.2 2.0 1.3 23 C py 0.1 0.6 0.9 1.4 1.5 0.4 23 C dz2 0.0 0.0 0.3 0.0 0.5 0.0 23 C dyz 0.0 0.1 0.2 0.3 0.1 0.2 23 C dx2y2 0.4 0.6 0.3 0.6 0.0 0.1 24 C s 4.8 0.6 4.9 2.1 1.7 0.5 24 C pz 1.4 0.0 0.0 0.4 3.2 1.4 24 C py 1.8 0.2 0.2 0.2 1.5 1.0 24 C dz2 0.7 0.0 0.6 0.1 0.1 0.2 24 C dyz 0.0 0.0 0.0 0.1 0.2 0.2 24 C dx2y2 0.2 0.1 0.3 0.3 0.1 0.0 25 C s 4.8 0.6 4.9 2.1 1.7 0.5 25 C pz 1.4 0.0 0.0 0.4 3.2 1.5 25 C py 1.8 0.2 0.2 0.2 1.5 1.0 25 C dz2 0.7 0.0 0.6 0.1 0.1 0.2 25 C dyz 0.0 0.0 0.0 0.1 0.2 0.2 25 C dx2y2 0.2 0.1 0.3 0.3 0.1 0.0 26 H s 0.0 0.0 0.1 0.1 0.4 0.0 26 H pz 0.0 0.4 0.7 0.0 0.3 0.6 26 H py 0.0 0.1 0.0 0.1 0.0 0.0 27 H s 0.0 0.0 0.1 0.1 0.4 0.0 27 H pz 0.0 0.4 0.7 0.0 0.3 0.6 27 H py 0.0 0.1 0.0 0.1 0.0 0.0 28 H s 0.0 0.1 0.1 0.1 0.2 0.1 28 H pz 0.5 0.0 0.0 0.0 0.5 0.0 28 H py 0.3 0.0 0.0 0.2 1.2 0.1 29 H s 0.0 0.1 0.1 0.1 0.2 0.1 29 H pz 0.5 0.0 0.0 0.0 0.5 0.0 29 H py 0.3 0.0 0.0 0.2 1.2 0.1 30 C s 4.8 0.6 4.9 2.1 1.7 0.5 30 C pz 1.4 0.0 0.0 0.4 3.2 1.5 30 C py 1.8 0.2 0.2 0.2 1.5 1.0 30 C dz2 0.7 0.0 0.6 0.1 0.1 0.2 30 C dyz 0.0 0.0 0.0 0.1 0.2 0.2 30 C dx2y2 0.2 0.1 0.3 0.3 0.1 0.0 31 C s 4.8 0.6 4.9 2.1 1.7 0.5 31 C pz 1.4 0.0 0.0 0.4 3.2 1.4 31 C py 1.8 0.2 0.2 0.2 1.5 1.0 31 C dz2 0.7 0.0 0.6 0.1 0.1 0.2 31 C dyz 0.0 0.0 0.0 0.1 0.2 0.2 31 C dx2y2 0.2 0.1 0.3 0.3 0.1 0.0 32 H s 0.0 0.0 0.1 0.1 0.4 0.0 32 H pz 0.0 0.4 0.7 0.0 0.3 0.6 32 H py 0.0 0.1 0.0 0.1 0.0 0.0 33 H s 0.0 0.0 0.1 0.1 0.4 0.0 33 H pz 0.0 0.4 0.7 0.0 0.3 0.6 33 H py 0.0 0.1 0.0 0.1 0.0 0.0 34 H s 0.0 0.1 0.1 0.1 0.2 0.1 34 H pz 0.5 0.0 0.0 0.0 0.5 0.0 34 H py 0.3 0.0 0.0 0.2 1.2 0.1 35 H s 0.0 0.1 0.1 0.1 0.2 0.1 35 H pz 0.5 0.0 0.0 0.0 0.5 0.0 35 H py 0.3 0.0 0.0 0.2 1.2 0.1 192 193 194 195 196 197 1.05290 1.06616 1.06942 1.09417 1.11072 1.14480 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.3 1.0 0.9 0.6 0.3 1.4 0 C pz 1.3 0.0 1.7 1.2 1.9 0.9 0 C py 0.0 1.5 0.1 0.7 0.2 0.1 0 C dz2 0.0 0.2 0.0 0.3 0.0 0.2 0 C dyz 1.1 0.0 0.0 0.0 0.1 0.1 0 C dx2y2 0.0 0.2 0.5 0.0 0.0 0.8 1 C s 0.3 1.0 0.9 0.6 0.3 1.4 1 C pz 1.3 0.0 1.7 1.2 1.9 0.9 1 C py 0.0 1.5 0.1 0.7 0.2 0.1 1 C dz2 0.0 0.2 0.0 0.3 0.0 0.2 1 C dyz 1.1 0.0 0.0 0.0 0.1 0.1 1 C dx2y2 0.0 0.2 0.5 0.0 0.0 0.8 2 C s 0.0 0.1 0.7 0.0 3.3 2.2 2 C pz 7.6 0.0 0.0 1.8 0.0 0.0 2 C py 0.0 2.1 1.1 0.0 1.4 0.9 2 C dz2 0.0 0.3 0.0 0.0 0.0 0.0 2 C dyz 1.8 0.0 0.0 0.0 0.0 0.0 2 C dx2y2 0.0 0.0 0.4 0.0 0.5 0.0 3 C s 0.3 1.0 0.9 0.6 0.3 1.4 3 C pz 1.3 0.0 1.7 1.2 1.9 0.9 3 C py 0.0 1.5 0.1 0.7 0.2 0.1 3 C dz2 0.0 0.2 0.0 0.3 0.0 0.2 3 C dyz 1.1 0.0 0.0 0.0 0.1 0.1 3 C dx2y2 0.0 0.2 0.5 0.0 0.0 0.8 4 C s 0.3 1.0 0.9 0.6 0.3 1.4 4 C pz 1.3 0.0 1.7 1.2 1.9 0.9 4 C py 0.0 1.5 0.1 0.7 0.2 0.1 4 C dz2 0.0 0.2 0.0 0.3 0.0 0.2 4 C dyz 1.1 0.0 0.0 0.0 0.1 0.1 4 C dx2y2 0.0 0.2 0.5 0.0 0.0 0.8 5 C s 0.0 0.1 0.7 0.0 3.3 2.2 5 C pz 7.6 0.0 0.0 1.8 0.0 0.0 5 C py 0.0 2.1 1.1 0.0 1.4 0.9 5 C dz2 0.0 0.3 0.0 0.0 0.0 0.0 5 C dyz 1.8 0.0 0.0 0.0 0.0 0.0 5 C dx2y2 0.0 0.0 0.4 0.0 0.5 0.0 6 C s 0.8 0.5 1.9 0.3 2.3 0.0 6 C pz 5.7 0.2 0.4 1.2 0.0 0.1 6 C py 0.1 2.2 1.5 0.1 0.8 0.2 6 C dz2 0.0 0.4 0.0 0.0 0.0 0.0 6 C dyz 0.6 0.0 0.1 0.3 0.2 0.5 6 C dx2y2 0.2 0.1 0.2 0.0 0.3 0.0 7 C s 0.8 0.5 1.9 0.3 2.3 0.0 7 C pz 5.7 0.2 0.4 1.2 0.0 0.1 7 C py 0.1 2.2 1.5 0.1 0.8 0.2 7 C dz2 0.0 0.4 0.0 0.0 0.0 0.0 7 C dyz 0.6 0.0 0.1 0.3 0.2 0.5 7 C dx2y2 0.2 0.1 0.2 0.0 0.3 0.0 8 H s 0.0 0.7 0.2 0.0 0.8 0.6 8 H pz 2.2 0.0 0.0 0.9 0.0 0.0 9 C s 0.8 0.5 1.9 0.3 2.3 0.0 9 C pz 5.7 0.2 0.4 1.2 0.0 0.1 9 C py 0.1 2.2 1.5 0.1 0.8 0.2 9 C dz2 0.0 0.4 0.0 0.0 0.0 0.0 9 C dyz 0.6 0.0 0.1 0.3 0.2 0.5 9 C dx2y2 0.2 0.1 0.2 0.0 0.3 0.0 10 C s 0.8 0.5 1.9 0.3 2.3 0.0 10 C pz 5.7 0.2 0.4 1.2 0.0 0.1 10 C py 0.1 2.2 1.5 0.1 0.8 0.2 10 C dz2 0.0 0.4 0.0 0.0 0.0 0.0 10 C dyz 0.6 0.0 0.1 0.3 0.2 0.5 10 C dx2y2 0.2 0.1 0.2 0.0 0.3 0.0 11 H s 0.0 0.7 0.2 0.0 0.8 0.6 11 H pz 2.2 0.0 0.0 0.9 0.0 0.0 12 C s 0.9 1.4 0.4 1.6 1.9 0.3 12 C pz 0.2 0.1 1.9 0.8 0.8 6.4 12 C py 1.1 3.3 0.3 1.3 1.2 0.6 12 C dz2 0.1 0.3 0.0 0.0 0.2 0.0 12 C dyz 0.2 0.1 0.1 0.4 0.1 0.6 12 C dx2y2 0.3 0.3 0.2 1.4 0.1 0.3 13 C s 0.9 1.4 0.4 1.6 1.9 0.3 13 C pz 0.2 0.1 1.9 0.8 0.8 6.4 13 C py 1.1 3.3 0.3 1.3 1.2 0.6 13 C dz2 0.1 0.3 0.0 0.0 0.2 0.0 13 C dyz 0.2 0.1 0.1 0.4 0.1 0.6 13 C dx2y2 0.3 0.3 0.2 1.4 0.1 0.3 14 H s 0.0 1.0 0.1 0.2 0.5 0.1 14 H pz 1.9 0.0 0.0 0.2 0.1 0.0 14 H py 0.0 0.1 0.0 0.0 0.0 0.0 15 H s 0.0 1.0 0.1 0.2 0.5 0.1 15 H pz 1.9 0.0 0.0 0.2 0.1 0.0 15 H py 0.0 0.1 0.0 0.0 0.0 0.0 16 C s 1.5 0.4 5.6 0.5 0.8 0.7 16 C pz 0.9 1.0 0.1 1.9 0.0 0.8 16 C py 0.3 3.7 1.7 0.1 0.4 0.1 16 C dz2 0.0 0.8 0.0 0.0 0.0 0.0 16 C dyz 0.0 0.0 0.0 0.5 0.2 0.4 16 C dx2y2 0.6 0.0 0.6 0.0 0.0 0.3 17 C s 1.5 0.4 5.6 0.5 0.8 0.7 17 C pz 0.9 1.0 0.1 1.9 0.0 0.8 17 C py 0.3 3.7 1.7 0.1 0.4 0.1 17 C dz2 0.0 0.8 0.0 0.0 0.0 0.0 17 C dyz 0.0 0.0 0.0 0.5 0.2 0.4 17 C dx2y2 0.6 0.0 0.6 0.0 0.0 0.3 18 C s 0.9 1.4 0.4 1.6 1.9 0.3 18 C pz 0.2 0.1 1.9 0.8 0.8 6.4 18 C py 1.1 3.3 0.3 1.3 1.2 0.6 18 C dz2 0.1 0.3 0.0 0.0 0.2 0.0 18 C dyz 0.2 0.1 0.1 0.4 0.1 0.6 18 C dx2y2 0.3 0.3 0.2 1.4 0.1 0.3 19 C s 0.9 1.4 0.4 1.6 1.9 0.3 19 C pz 0.2 0.1 1.9 0.8 0.8 6.4 19 C py 1.1 3.3 0.3 1.3 1.2 0.6 19 C dz2 0.1 0.3 0.0 0.0 0.2 0.0 19 C dyz 0.2 0.1 0.1 0.4 0.1 0.6 19 C dx2y2 0.3 0.3 0.2 1.4 0.1 0.3 20 H s 0.0 1.0 0.1 0.2 0.5 0.1 20 H pz 1.9 0.0 0.0 0.2 0.1 0.0 20 H py 0.0 0.1 0.0 0.0 0.0 0.0 21 H s 0.0 1.0 0.1 0.2 0.5 0.1 21 H pz 1.9 0.0 0.0 0.2 0.1 0.0 21 H py 0.0 0.1 0.0 0.0 0.0 0.0 22 C s 1.5 0.4 5.6 0.5 0.8 0.7 22 C pz 0.9 1.0 0.1 1.9 0.0 0.8 22 C py 0.3 3.7 1.7 0.1 0.4 0.1 22 C dz2 0.0 0.8 0.0 0.0 0.0 0.0 22 C dyz 0.0 0.0 0.0 0.5 0.2 0.4 22 C dx2y2 0.6 0.0 0.6 0.0 0.0 0.3 23 C s 1.5 0.4 5.6 0.5 0.8 0.7 23 C pz 0.9 1.0 0.1 1.9 0.0 0.8 23 C py 0.3 3.7 1.7 0.1 0.4 0.1 23 C dz2 0.0 0.8 0.0 0.0 0.0 0.0 23 C dyz 0.0 0.0 0.0 0.5 0.2 0.4 23 C dx2y2 0.6 0.0 0.6 0.0 0.0 0.3 24 C s 0.0 0.1 2.6 1.0 5.7 0.4 24 C pz 0.2 2.0 0.2 2.7 1.2 2.9 24 C py 0.0 0.3 0.7 2.9 0.2 2.1 24 C dz2 0.0 0.0 0.1 0.4 0.5 0.1 24 C dyz 0.0 0.2 0.3 0.8 0.3 0.5 24 C dx2y2 0.1 0.0 0.4 0.1 0.4 0.6 25 C s 0.0 0.1 2.6 1.0 5.7 0.4 25 C pz 0.2 2.0 0.2 2.7 1.2 2.9 25 C py 0.0 0.3 0.7 2.9 0.2 2.1 25 C dz2 0.0 0.0 0.1 0.4 0.5 0.1 25 C dyz 0.0 0.2 0.3 0.8 0.3 0.5 25 C dx2y2 0.1 0.0 0.4 0.1 0.4 0.6 26 H s 0.0 0.8 0.3 0.0 0.1 0.0 26 H pz 0.2 0.2 0.1 1.1 0.2 0.4 27 H s 0.0 0.8 0.3 0.0 0.1 0.0 27 H pz 0.2 0.2 0.1 1.1 0.2 0.4 28 H s 0.2 0.1 0.2 0.8 0.9 0.9 28 H pz 0.0 0.2 0.0 0.1 0.0 0.1 28 H py 0.0 0.7 0.4 0.3 0.0 0.1 29 H s 0.2 0.1 0.2 0.8 0.9 0.9 29 H pz 0.0 0.2 0.0 0.1 0.0 0.1 29 H py 0.0 0.7 0.4 0.3 0.0 0.1 30 C s 0.0 0.1 2.6 1.0 5.7 0.4 30 C pz 0.2 2.0 0.2 2.7 1.2 2.9 30 C py 0.0 0.3 0.7 2.9 0.2 2.1 30 C dz2 0.0 0.0 0.1 0.4 0.5 0.1 30 C dyz 0.0 0.2 0.3 0.8 0.3 0.5 30 C dx2y2 0.1 0.0 0.4 0.1 0.4 0.6 31 C s 0.0 0.1 2.6 1.0 5.7 0.4 31 C pz 0.2 2.0 0.2 2.7 1.2 2.9 31 C py 0.0 0.3 0.7 2.9 0.2 2.1 31 C dz2 0.0 0.0 0.1 0.4 0.5 0.1 31 C dyz 0.0 0.2 0.3 0.8 0.3 0.5 31 C dx2y2 0.1 0.0 0.4 0.1 0.4 0.6 32 H s 0.0 0.8 0.3 0.0 0.1 0.0 32 H pz 0.2 0.2 0.1 1.1 0.2 0.4 33 H s 0.0 0.8 0.3 0.0 0.1 0.0 33 H pz 0.2 0.2 0.1 1.1 0.2 0.4 34 H s 0.2 0.1 0.2 0.8 0.9 0.9 34 H pz 0.0 0.2 0.0 0.1 0.0 0.1 34 H py 0.0 0.7 0.4 0.3 0.0 0.1 35 H s 0.2 0.1 0.2 0.8 0.9 0.9 35 H pz 0.0 0.2 0.0 0.1 0.0 0.1 35 H py 0.0 0.7 0.4 0.3 0.0 0.1 198 199 200 201 202 203 1.15854 1.16392 1.17692 1.18952 1.19199 1.19865 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.9 1.2 1.3 0.7 0.0 0.1 0 C pz 0.9 0.2 0.3 1.8 1.0 0.5 0 C py 0.2 0.2 1.1 4.9 0.0 2.4 0 C dz2 0.1 0.2 0.2 0.9 0.0 0.0 0 C dyz 0.1 0.0 0.0 0.1 0.8 0.1 0 C dx2y2 0.1 0.1 0.2 0.9 0.0 0.1 1 C s 0.9 1.2 1.3 0.7 0.0 0.1 1 C pz 0.9 0.2 0.3 1.8 1.0 0.5 1 C py 0.2 0.2 1.1 4.9 0.0 2.4 1 C dz2 0.1 0.2 0.2 0.9 0.0 0.0 1 C dyz 0.1 0.0 0.0 0.1 0.8 0.1 1 C dx2y2 0.1 0.1 0.2 0.9 0.0 0.1 2 C s 0.0 0.0 0.7 0.0 0.2 0.0 2 C pz 7.6 0.1 0.0 0.8 0.0 1.0 2 C py 0.0 0.0 9.9 0.0 7.1 0.0 2 C dz2 0.0 0.0 1.3 0.0 1.3 0.0 2 C dyz 0.6 0.0 0.0 0.2 0.0 0.0 2 C dx2y2 0.0 0.0 0.6 0.0 0.3 0.0 3 C s 0.9 1.2 1.3 0.7 0.0 0.1 3 C pz 0.9 0.2 0.3 1.8 1.0 0.5 3 C py 0.2 0.2 1.1 4.9 0.0 2.4 3 C dz2 0.1 0.2 0.2 0.9 0.0 0.0 3 C dyz 0.1 0.0 0.0 0.1 0.8 0.1 3 C dx2y2 0.1 0.1 0.2 0.9 0.0 0.1 4 C s 0.9 1.2 1.3 0.7 0.0 0.1 4 C pz 0.9 0.2 0.3 1.8 1.0 0.5 4 C py 0.2 0.2 1.1 4.9 0.0 2.4 4 C dz2 0.1 0.2 0.2 0.9 0.0 0.0 4 C dyz 0.1 0.0 0.0 0.1 0.8 0.1 4 C dx2y2 0.1 0.1 0.2 0.9 0.0 0.1 5 C s 0.0 0.0 0.7 0.0 0.2 0.0 5 C pz 7.6 0.1 0.0 0.8 0.0 1.0 5 C py 0.0 0.0 9.9 0.0 7.1 0.0 5 C dz2 0.0 0.0 1.3 0.0 1.3 0.0 5 C dyz 0.6 0.0 0.0 0.2 0.0 0.0 5 C dx2y2 0.0 0.0 0.6 0.0 0.3 0.0 6 C s 0.5 1.0 0.0 0.1 0.2 0.3 6 C pz 2.7 1.4 3.6 0.2 0.0 0.0 6 C py 3.6 1.5 0.0 0.5 8.0 4.8 6 C dz2 0.3 0.1 0.0 0.0 1.4 0.9 6 C dyz 0.1 0.1 0.1 0.3 0.0 0.0 6 C dx2y2 0.3 0.3 0.0 0.1 0.4 0.1 7 C s 0.5 1.0 0.0 0.1 0.2 0.3 7 C pz 2.7 1.4 3.6 0.2 0.0 0.0 7 C py 3.6 1.5 0.0 0.5 8.0 4.8 7 C dz2 0.3 0.1 0.0 0.0 1.4 0.9 7 C dyz 0.1 0.1 0.1 0.3 0.0 0.0 7 C dx2y2 0.3 0.3 0.0 0.1 0.4 0.1 8 H s 0.0 0.0 2.5 0.0 0.4 0.0 8 H pz 1.8 0.4 0.0 0.2 0.0 0.6 9 C s 0.5 1.0 0.0 0.1 0.2 0.3 9 C pz 2.7 1.4 3.6 0.2 0.0 0.0 9 C py 3.6 1.5 0.0 0.5 8.0 4.8 9 C dz2 0.3 0.1 0.0 0.0 1.4 0.9 9 C dyz 0.1 0.1 0.1 0.3 0.0 0.0 9 C dx2y2 0.3 0.3 0.0 0.1 0.4 0.1 10 C s 0.5 1.0 0.0 0.1 0.2 0.3 10 C pz 2.7 1.4 3.6 0.2 0.0 0.0 10 C py 3.6 1.5 0.0 0.5 8.0 4.8 10 C dz2 0.3 0.1 0.0 0.0 1.4 0.9 10 C dyz 0.1 0.1 0.1 0.3 0.0 0.0 10 C dx2y2 0.3 0.3 0.0 0.1 0.4 0.1 11 H s 0.0 0.0 2.5 0.0 0.4 0.0 11 H pz 1.8 0.4 0.0 0.2 0.0 0.6 12 C s 1.0 0.2 0.6 1.6 0.0 0.1 12 C pz 0.4 0.9 0.4 0.3 0.8 2.1 12 C py 1.3 0.3 0.5 2.7 0.4 0.1 12 C dz2 0.1 0.0 0.1 1.0 0.0 0.0 12 C dyz 0.0 0.0 0.0 0.0 0.4 0.4 12 C dx2y2 0.2 0.0 0.1 0.0 0.0 0.0 13 C s 1.0 0.2 0.6 1.6 0.0 0.1 13 C pz 0.4 0.9 0.4 0.3 0.8 2.1 13 C py 1.3 0.3 0.5 2.7 0.4 0.1 13 C dz2 0.1 0.0 0.1 1.0 0.0 0.0 13 C dyz 0.0 0.0 0.0 0.0 0.4 0.4 13 C dx2y2 0.2 0.0 0.1 0.0 0.0 0.0 14 H s 1.3 0.5 0.0 0.0 0.7 0.4 14 H pz 1.2 0.2 0.7 0.6 0.0 0.1 15 H s 1.3 0.5 0.0 0.0 0.7 0.4 15 H pz 1.2 0.2 0.7 0.6 0.0 0.1 16 C s 0.4 1.3 0.4 3.3 0.1 0.9 16 C pz 0.1 0.3 0.5 0.1 0.7 1.2 16 C py 1.3 6.4 4.1 1.2 2.7 1.4 16 C dz2 0.2 0.6 0.5 0.0 0.5 0.4 16 C dyz 0.0 0.1 0.1 0.1 0.0 0.0 16 C dx2y2 0.0 0.5 0.3 0.2 0.1 0.0 17 C s 0.4 1.3 0.4 3.3 0.1 0.9 17 C pz 0.1 0.3 0.5 0.1 0.7 1.2 17 C py 1.3 6.4 4.1 1.2 2.7 1.4 17 C dz2 0.2 0.6 0.5 0.0 0.5 0.4 17 C dyz 0.0 0.1 0.1 0.1 0.0 0.0 17 C dx2y2 0.0 0.5 0.3 0.2 0.1 0.0 18 C s 1.0 0.2 0.6 1.6 0.0 0.1 18 C pz 0.4 0.9 0.4 0.3 0.8 2.1 18 C py 1.3 0.3 0.5 2.7 0.4 0.1 18 C dz2 0.1 0.0 0.1 1.0 0.0 0.0 18 C dyz 0.0 0.0 0.0 0.0 0.4 0.4 18 C dx2y2 0.2 0.0 0.1 0.0 0.0 0.0 19 C s 1.0 0.2 0.6 1.6 0.0 0.1 19 C pz 0.4 0.9 0.4 0.3 0.8 2.1 19 C py 1.3 0.3 0.5 2.7 0.4 0.1 19 C dz2 0.1 0.0 0.1 1.0 0.0 0.0 19 C dyz 0.0 0.0 0.0 0.0 0.4 0.4 19 C dx2y2 0.2 0.0 0.1 0.0 0.0 0.0 20 H s 1.3 0.5 0.0 0.0 0.7 0.4 20 H pz 1.2 0.2 0.7 0.6 0.0 0.1 21 H s 1.3 0.5 0.0 0.0 0.7 0.4 21 H pz 1.2 0.2 0.7 0.6 0.0 0.1 22 C s 0.4 1.3 0.4 3.3 0.1 0.9 22 C pz 0.1 0.3 0.5 0.1 0.7 1.2 22 C py 1.3 6.4 4.1 1.2 2.7 1.4 22 C dz2 0.2 0.6 0.5 0.0 0.5 0.4 22 C dyz 0.0 0.1 0.1 0.1 0.0 0.0 22 C dx2y2 0.0 0.5 0.3 0.2 0.1 0.0 23 C s 0.4 1.3 0.4 3.3 0.1 0.9 23 C pz 0.1 0.3 0.5 0.1 0.7 1.2 23 C py 1.3 6.4 4.1 1.2 2.7 1.4 23 C dz2 0.2 0.6 0.5 0.0 0.5 0.4 23 C dyz 0.0 0.1 0.1 0.1 0.0 0.0 23 C dx2y2 0.0 0.5 0.3 0.2 0.1 0.0 24 C s 0.4 2.8 0.5 1.0 0.2 1.4 24 C pz 1.1 0.3 0.0 0.2 0.6 2.6 24 C py 0.2 0.5 0.3 0.2 0.3 0.9 24 C dz2 0.0 0.4 0.1 0.0 0.0 0.0 24 C dyz 0.3 0.0 0.1 0.1 0.3 0.8 24 C dx2y2 0.0 0.2 0.1 0.6 0.0 0.0 25 C s 0.4 2.8 0.5 1.0 0.2 1.4 25 C pz 1.1 0.3 0.0 0.2 0.6 2.6 25 C py 0.2 0.5 0.3 0.2 0.3 0.9 25 C dz2 0.0 0.4 0.1 0.0 0.0 0.0 25 C dyz 0.3 0.0 0.1 0.1 0.3 0.8 25 C dx2y2 0.0 0.2 0.1 0.6 0.0 0.0 26 H s 0.2 1.9 1.1 0.5 0.2 0.1 26 H pz 0.2 0.0 0.2 0.0 0.2 0.5 27 H s 0.2 1.9 1.1 0.5 0.2 0.1 27 H pz 0.2 0.0 0.2 0.0 0.2 0.5 28 H s 0.3 0.6 0.1 0.0 0.2 1.2 28 H py 0.1 0.0 0.0 0.2 0.0 0.0 29 H s 0.3 0.6 0.1 0.0 0.2 1.2 29 H py 0.1 0.0 0.0 0.2 0.0 0.0 30 C s 0.4 2.8 0.5 1.0 0.2 1.4 30 C pz 1.1 0.3 0.0 0.2 0.6 2.6 30 C py 0.2 0.5 0.3 0.2 0.3 0.9 30 C dz2 0.0 0.4 0.1 0.0 0.0 0.0 30 C dyz 0.3 0.0 0.1 0.1 0.3 0.8 30 C dx2y2 0.0 0.2 0.1 0.6 0.0 0.0 31 C s 0.4 2.8 0.5 1.0 0.2 1.4 31 C pz 1.1 0.3 0.0 0.2 0.6 2.6 31 C py 0.2 0.5 0.3 0.2 0.3 0.9 31 C dz2 0.0 0.4 0.1 0.0 0.0 0.0 31 C dyz 0.3 0.0 0.1 0.1 0.3 0.8 31 C dx2y2 0.0 0.2 0.1 0.6 0.0 0.0 32 H s 0.2 1.9 1.1 0.5 0.2 0.1 32 H pz 0.2 0.0 0.2 0.0 0.2 0.5 33 H s 0.2 1.9 1.1 0.5 0.2 0.1 33 H pz 0.2 0.0 0.2 0.0 0.2 0.5 34 H s 0.3 0.6 0.1 0.0 0.2 1.2 34 H py 0.1 0.0 0.0 0.2 0.0 0.0 35 H s 0.3 0.6 0.1 0.0 0.2 1.2 35 H py 0.1 0.0 0.0 0.2 0.0 0.0 204 205 206 207 208 209 1.22405 1.22668 1.24614 1.25240 1.25859 1.26220 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.4 0.0 0.3 0 C pz 0.0 0.0 0.0 2.6 0.0 6.3 0 C px 0.0 0.0 0.1 0.0 0.2 0.0 0 C py 0.0 0.0 0.0 1.4 0.0 1.9 0 C dz2 0.0 0.0 0.0 0.0 0.0 0.4 0 C dxz 0.9 3.4 1.5 0.0 0.4 0.0 0 C dyz 0.0 0.0 0.0 0.2 0.0 0.6 0 C dxy 10.6 2.7 0.7 0.0 1.1 0.0 1 C s 0.0 0.0 0.0 0.4 0.0 0.3 1 C pz 0.0 0.0 0.0 2.6 0.0 6.3 1 C px 0.0 0.0 0.1 0.0 0.2 0.0 1 C py 0.0 0.0 0.0 1.4 0.0 1.9 1 C dz2 0.0 0.0 0.0 0.0 0.0 0.4 1 C dxz 0.9 3.4 1.5 0.0 0.4 0.0 1 C dyz 0.0 0.0 0.0 0.2 0.0 0.6 1 C dxy 10.6 2.7 0.7 0.0 1.1 0.0 2 C s 0.0 0.0 0.0 1.2 0.0 0.0 2 C pz 0.0 0.0 0.0 0.0 0.0 0.3 2 C px 0.0 0.0 0.0 0.0 0.2 0.0 2 C py 0.0 0.0 0.0 1.2 0.0 0.0 2 C dz2 0.0 0.0 0.0 0.4 0.0 0.0 2 C dxz 7.7 0.0 0.3 0.0 0.0 0.0 2 C dyz 0.0 0.0 0.0 0.0 0.0 0.5 2 C dxy 0.0 2.4 0.0 0.0 0.0 0.0 3 C s 0.0 0.0 0.0 0.4 0.0 0.3 3 C pz 0.0 0.0 0.0 2.6 0.0 6.3 3 C px 0.0 0.0 0.1 0.0 0.2 0.0 3 C py 0.0 0.0 0.0 1.4 0.0 1.9 3 C dz2 0.0 0.0 0.0 0.0 0.0 0.4 3 C dxz 0.9 3.4 1.5 0.0 0.4 0.0 3 C dyz 0.0 0.0 0.0 0.2 0.0 0.6 3 C dxy 10.6 2.7 0.7 0.0 1.1 0.0 4 C s 0.0 0.0 0.0 0.4 0.0 0.3 4 C pz 0.0 0.0 0.0 2.6 0.0 6.3 4 C px 0.0 0.0 0.1 0.0 0.2 0.0 4 C py 0.0 0.0 0.0 1.4 0.0 1.9 4 C dz2 0.0 0.0 0.0 0.0 0.0 0.4 4 C dxz 0.9 3.4 1.5 0.0 0.4 0.0 4 C dyz 0.0 0.0 0.0 0.2 0.0 0.6 4 C dxy 10.6 2.7 0.7 0.0 1.1 0.0 5 C s 0.0 0.0 0.0 1.2 0.0 0.0 5 C pz 0.0 0.0 0.0 0.0 0.0 0.3 5 C px 0.0 0.0 0.0 0.0 0.2 0.0 5 C py 0.0 0.0 0.0 1.2 0.0 0.0 5 C dz2 0.0 0.0 0.0 0.4 0.0 0.0 5 C dxz 7.7 0.0 0.3 0.0 0.0 0.0 5 C dyz 0.0 0.0 0.0 0.0 0.0 0.5 5 C dxy 0.0 2.4 0.0 0.0 0.0 0.0 6 C s 0.0 0.0 0.0 0.1 0.0 0.4 6 C pz 0.0 0.0 0.0 0.1 0.0 0.6 6 C py 0.0 0.0 0.0 0.1 0.0 0.8 6 C dxz 2.4 5.1 1.8 0.0 2.5 0.0 6 C dxy 1.2 0.5 0.6 0.0 0.9 0.0 7 C s 0.0 0.0 0.0 0.1 0.0 0.4 7 C pz 0.0 0.0 0.0 0.1 0.0 0.6 7 C py 0.0 0.0 0.0 0.1 0.0 0.8 7 C dxz 2.4 5.1 1.8 0.0 2.5 0.0 7 C dxy 1.2 0.5 0.6 0.0 0.9 0.0 8 H s 0.0 0.0 0.0 0.2 0.0 0.0 8 H pz 0.0 0.0 0.0 0.0 0.0 0.4 8 H px 0.0 0.4 0.0 0.0 0.0 0.0 9 C s 0.0 0.0 0.0 0.1 0.0 0.4 9 C pz 0.0 0.0 0.0 0.1 0.0 0.6 9 C py 0.0 0.0 0.0 0.1 0.0 0.8 9 C dxz 2.4 5.1 1.8 0.0 2.5 0.0 9 C dxy 1.2 0.5 0.6 0.0 0.9 0.0 10 C s 0.0 0.0 0.0 0.1 0.0 0.4 10 C pz 0.0 0.0 0.0 0.1 0.0 0.6 10 C py 0.0 0.0 0.0 0.1 0.0 0.8 10 C dxz 2.4 5.1 1.8 0.0 2.5 0.0 10 C dxy 1.2 0.5 0.6 0.0 0.9 0.0 11 H s 0.0 0.0 0.0 0.2 0.0 0.0 11 H pz 0.0 0.0 0.0 0.0 0.0 0.4 11 H px 0.0 0.4 0.0 0.0 0.0 0.0 12 C s 0.0 0.0 0.0 1.8 0.0 0.1 12 C pz 0.0 0.0 0.0 0.5 0.0 6.0 12 C py 0.0 0.0 0.0 2.1 0.0 0.1 12 C dz2 0.0 0.0 0.0 0.2 0.0 0.1 12 C dxz 2.9 0.1 0.8 0.0 7.4 0.0 12 C dyz 0.0 0.0 0.0 0.0 0.0 0.5 12 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.5 12 C dxy 0.7 7.5 8.3 0.0 0.3 0.0 13 C s 0.0 0.0 0.0 1.8 0.0 0.1 13 C pz 0.0 0.0 0.0 0.5 0.0 6.0 13 C py 0.0 0.0 0.0 2.1 0.0 0.1 13 C dz2 0.0 0.0 0.0 0.2 0.0 0.1 13 C dxz 2.9 0.1 0.8 0.0 7.4 0.0 13 C dyz 0.0 0.0 0.0 0.0 0.0 0.5 13 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.5 13 C dxy 0.7 7.5 8.3 0.0 0.3 0.0 14 H s 0.0 0.0 0.0 0.1 0.0 0.5 14 H pz 0.0 0.0 0.0 0.7 0.0 0.0 14 H px 0.2 0.1 0.1 0.0 0.2 0.0 15 H s 0.0 0.0 0.0 0.1 0.0 0.5 15 H pz 0.0 0.0 0.0 0.7 0.0 0.0 15 H px 0.2 0.1 0.1 0.0 0.2 0.0 16 C s 0.0 0.0 0.0 1.7 0.0 0.2 16 C pz 0.0 0.0 0.0 0.4 0.0 0.2 16 C py 0.0 0.0 0.0 0.8 0.0 0.2 16 C dxz 0.4 1.9 5.6 0.0 4.9 0.0 16 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.6 16 C dxy 0.9 0.1 0.0 0.0 1.3 0.0 17 C s 0.0 0.0 0.0 1.7 0.0 0.2 17 C pz 0.0 0.0 0.0 0.4 0.0 0.2 17 C py 0.0 0.0 0.0 0.8 0.0 0.2 17 C dxz 0.4 1.9 5.6 0.0 4.9 0.0 17 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.6 17 C dxy 0.9 0.1 0.0 0.0 1.3 0.0 18 C s 0.0 0.0 0.0 1.8 0.0 0.1 18 C pz 0.0 0.0 0.0 0.5 0.0 6.0 18 C py 0.0 0.0 0.0 2.1 0.0 0.1 18 C dz2 0.0 0.0 0.0 0.2 0.0 0.1 18 C dxz 2.9 0.1 0.8 0.0 7.4 0.0 18 C dyz 0.0 0.0 0.0 0.0 0.0 0.5 18 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.5 18 C dxy 0.7 7.5 8.3 0.0 0.3 0.0 19 C s 0.0 0.0 0.0 1.8 0.0 0.1 19 C pz 0.0 0.0 0.0 0.5 0.0 6.0 19 C py 0.0 0.0 0.0 2.1 0.0 0.1 19 C dz2 0.0 0.0 0.0 0.2 0.0 0.1 19 C dxz 2.9 0.1 0.8 0.0 7.4 0.0 19 C dyz 0.0 0.0 0.0 0.0 0.0 0.5 19 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.5 19 C dxy 0.7 7.5 8.3 0.0 0.3 0.0 20 H s 0.0 0.0 0.0 0.1 0.0 0.5 20 H pz 0.0 0.0 0.0 0.7 0.0 0.0 20 H px 0.2 0.1 0.1 0.0 0.2 0.0 21 H s 0.0 0.0 0.0 0.1 0.0 0.5 21 H pz 0.0 0.0 0.0 0.7 0.0 0.0 21 H px 0.2 0.1 0.1 0.0 0.2 0.0 22 C s 0.0 0.0 0.0 1.7 0.0 0.2 22 C pz 0.0 0.0 0.0 0.4 0.0 0.2 22 C py 0.0 0.0 0.0 0.8 0.0 0.2 22 C dxz 0.4 1.9 5.6 0.0 4.9 0.0 22 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.6 22 C dxy 0.9 0.1 0.0 0.0 1.3 0.0 23 C s 0.0 0.0 0.0 1.7 0.0 0.2 23 C pz 0.0 0.0 0.0 0.4 0.0 0.2 23 C py 0.0 0.0 0.0 0.8 0.0 0.2 23 C dxz 0.4 1.9 5.6 0.0 4.9 0.0 23 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.6 23 C dxy 0.9 0.1 0.0 0.0 1.3 0.0 24 C s 0.0 0.0 0.0 0.7 0.0 0.1 24 C pz 0.0 0.0 0.0 4.2 0.0 1.2 24 C py 0.0 0.0 0.0 1.1 0.0 0.7 24 C dxz 0.1 0.9 1.1 0.0 0.1 0.0 24 C dyz 0.0 0.0 0.0 0.6 0.0 0.1 24 C dx2y2 0.0 0.0 0.0 0.0 0.0 1.0 24 C dxy 0.5 1.0 4.2 0.0 5.2 0.0 25 C s 0.0 0.0 0.0 0.7 0.0 0.1 25 C pz 0.0 0.0 0.0 4.2 0.0 1.2 25 C py 0.0 0.0 0.0 1.1 0.0 0.7 25 C dxz 0.1 0.9 1.1 0.0 0.1 0.0 25 C dyz 0.0 0.0 0.0 0.6 0.0 0.1 25 C dx2y2 0.0 0.0 0.0 0.0 0.0 1.0 25 C dxy 0.5 1.0 4.2 0.0 5.2 0.0 26 H s 0.0 0.0 0.0 0.8 0.0 0.0 26 H pz 0.0 0.0 0.0 0.1 0.0 0.0 26 H px 0.2 0.0 0.0 0.0 0.2 0.0 27 H s 0.0 0.0 0.0 0.8 0.0 0.0 27 H pz 0.0 0.0 0.0 0.1 0.0 0.0 27 H px 0.2 0.0 0.0 0.0 0.2 0.0 28 H s 0.0 0.0 0.0 2.1 0.0 0.5 28 H pz 0.0 0.0 0.0 0.1 0.0 0.1 28 H px 0.1 0.0 0.0 0.0 0.2 0.0 29 H s 0.0 0.0 0.0 2.1 0.0 0.5 29 H pz 0.0 0.0 0.0 0.1 0.0 0.1 29 H px 0.1 0.0 0.0 0.0 0.2 0.0 30 C s 0.0 0.0 0.0 0.7 0.0 0.1 30 C pz 0.0 0.0 0.0 4.2 0.0 1.2 30 C py 0.0 0.0 0.0 1.1 0.0 0.7 30 C dxz 0.1 0.9 1.1 0.0 0.1 0.0 30 C dyz 0.0 0.0 0.0 0.6 0.0 0.1 30 C dx2y2 0.0 0.0 0.0 0.0 0.0 1.0 30 C dxy 0.5 1.0 4.2 0.0 5.2 0.0 31 C s 0.0 0.0 0.0 0.7 0.0 0.1 31 C pz 0.0 0.0 0.0 4.2 0.0 1.2 31 C py 0.0 0.0 0.0 1.1 0.0 0.7 31 C dxz 0.1 0.9 1.1 0.0 0.1 0.0 31 C dyz 0.0 0.0 0.0 0.6 0.0 0.1 31 C dx2y2 0.0 0.0 0.0 0.0 0.0 1.0 31 C dxy 0.5 1.0 4.2 0.0 5.2 0.0 32 H s 0.0 0.0 0.0 0.8 0.0 0.0 32 H pz 0.0 0.0 0.0 0.1 0.0 0.0 32 H px 0.2 0.0 0.0 0.0 0.2 0.0 33 H s 0.0 0.0 0.0 0.8 0.0 0.0 33 H pz 0.0 0.0 0.0 0.1 0.0 0.0 33 H px 0.2 0.0 0.0 0.0 0.2 0.0 34 H s 0.0 0.0 0.0 2.1 0.0 0.5 34 H pz 0.0 0.0 0.0 0.1 0.0 0.1 34 H px 0.1 0.0 0.0 0.0 0.2 0.0 35 H s 0.0 0.0 0.0 2.1 0.0 0.5 35 H pz 0.0 0.0 0.0 0.1 0.0 0.1 35 H px 0.1 0.0 0.0 0.0 0.2 0.0 210 211 212 213 214 215 1.28074 1.31251 1.32059 1.33393 1.34042 1.35725 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.1 0.0 0.5 0.0 0.0 0 C pz 0.0 0.5 0.0 3.2 0.0 0.0 0 C py 0.0 1.4 0.0 1.5 0.0 0.0 0 C dxz 7.5 0.0 3.7 0.0 0.9 5.2 0 C dx2y2 0.0 0.6 0.0 0.0 0.0 0.0 0 C dxy 0.7 0.0 0.0 0.0 2.4 0.3 1 C s 0.0 0.1 0.0 0.5 0.0 0.0 1 C pz 0.0 0.5 0.0 3.2 0.0 0.0 1 C py 0.0 1.4 0.0 1.5 0.0 0.0 1 C dxz 7.5 0.0 3.7 0.0 0.9 5.2 1 C dx2y2 0.0 0.6 0.0 0.0 0.0 0.0 1 C dxy 0.7 0.0 0.0 0.0 2.4 0.3 2 C s 0.0 0.1 0.0 0.0 0.0 0.0 2 C py 0.0 3.7 0.0 0.0 0.0 0.0 2 C dxz 8.7 0.0 0.0 0.0 0.1 6.5 2 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 2 C dxy 0.0 0.0 5.9 0.0 0.0 0.0 3 C s 0.0 0.1 0.0 0.5 0.0 0.0 3 C pz 0.0 0.5 0.0 3.2 0.0 0.0 3 C py 0.0 1.4 0.0 1.5 0.0 0.0 3 C dxz 7.5 0.0 3.7 0.0 0.9 5.2 3 C dx2y2 0.0 0.6 0.0 0.0 0.0 0.0 3 C dxy 0.7 0.0 0.0 0.0 2.4 0.3 4 C s 0.0 0.1 0.0 0.5 0.0 0.0 4 C pz 0.0 0.5 0.0 3.2 0.0 0.0 4 C py 0.0 1.4 0.0 1.5 0.0 0.0 4 C dxz 7.5 0.0 3.7 0.0 0.9 5.2 4 C dx2y2 0.0 0.6 0.0 0.0 0.0 0.0 4 C dxy 0.7 0.0 0.0 0.0 2.4 0.3 5 C s 0.0 0.1 0.0 0.0 0.0 0.0 5 C py 0.0 3.7 0.0 0.0 0.0 0.0 5 C dxz 8.7 0.0 0.0 0.0 0.1 6.5 5 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 5 C dxy 0.0 0.0 5.9 0.0 0.0 0.0 6 C s 0.0 0.8 0.0 1.3 0.0 0.0 6 C pz 0.0 0.2 0.0 0.0 0.0 0.0 6 C px 0.0 0.0 0.1 0.0 0.0 0.4 6 C py 0.0 0.8 0.0 0.7 0.0 0.0 6 C dz2 0.0 0.0 0.0 0.2 0.0 0.0 6 C dxz 3.8 0.0 0.0 0.0 0.8 0.2 6 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 6 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 6 C dxy 0.0 0.0 4.0 0.0 1.7 8.4 7 C s 0.0 0.8 0.0 1.3 0.0 0.0 7 C pz 0.0 0.2 0.0 0.0 0.0 0.0 7 C px 0.0 0.0 0.1 0.0 0.0 0.4 7 C py 0.0 0.8 0.0 0.7 0.0 0.0 7 C dz2 0.0 0.0 0.0 0.2 0.0 0.0 7 C dxz 3.8 0.0 0.0 0.0 0.8 0.2 7 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 7 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 7 C dxy 0.0 0.0 4.0 0.0 1.7 8.4 8 H s 0.0 1.0 0.0 0.0 0.0 0.0 8 H pz 0.0 0.0 0.0 0.8 0.0 0.0 8 H px 0.0 0.0 1.7 0.0 0.0 0.0 8 H py 0.0 0.1 0.0 0.0 0.0 0.0 9 C s 0.0 0.8 0.0 1.3 0.0 0.0 9 C pz 0.0 0.2 0.0 0.0 0.0 0.0 9 C px 0.0 0.0 0.1 0.0 0.0 0.4 9 C py 0.0 0.8 0.0 0.7 0.0 0.0 9 C dz2 0.0 0.0 0.0 0.2 0.0 0.0 9 C dxz 3.8 0.0 0.0 0.0 0.8 0.2 9 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 9 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 9 C dxy 0.0 0.0 4.0 0.0 1.7 8.4 10 C s 0.0 0.8 0.0 1.3 0.0 0.0 10 C pz 0.0 0.2 0.0 0.0 0.0 0.0 10 C px 0.0 0.0 0.1 0.0 0.0 0.4 10 C py 0.0 0.8 0.0 0.7 0.0 0.0 10 C dz2 0.0 0.0 0.0 0.2 0.0 0.0 10 C dxz 3.8 0.0 0.0 0.0 0.8 0.2 10 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 10 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 10 C dxy 0.0 0.0 4.0 0.0 1.7 8.4 11 H s 0.0 1.0 0.0 0.0 0.0 0.0 11 H pz 0.0 0.0 0.0 0.8 0.0 0.0 11 H px 0.0 0.0 1.7 0.0 0.0 0.0 11 H py 0.0 0.1 0.0 0.0 0.0 0.0 12 C s 0.0 1.7 0.0 2.2 0.0 0.0 12 C pz 0.0 0.4 0.0 1.8 0.0 0.0 12 C px 0.2 0.0 0.0 0.0 0.1 0.0 12 C py 0.0 7.0 0.0 2.6 0.0 0.0 12 C dz2 0.0 1.7 0.0 0.2 0.0 0.0 12 C dxz 4.0 0.0 0.4 0.0 0.1 2.5 12 C dyz 0.0 0.1 0.0 0.2 0.0 0.0 12 C dxy 0.2 0.0 1.2 0.0 0.0 0.1 13 C s 0.0 1.7 0.0 2.2 0.0 0.0 13 C pz 0.0 0.4 0.0 1.8 0.0 0.0 13 C px 0.2 0.0 0.0 0.0 0.1 0.0 13 C py 0.0 7.0 0.0 2.6 0.0 0.0 13 C dz2 0.0 1.7 0.0 0.2 0.0 0.0 13 C dxz 4.0 0.0 0.4 0.0 0.1 2.5 13 C dyz 0.0 0.1 0.0 0.2 0.0 0.0 13 C dxy 0.2 0.0 1.2 0.0 0.0 0.1 14 H s 0.0 0.6 0.0 0.7 0.0 0.0 14 H pz 0.0 0.3 0.0 0.1 0.0 0.0 14 H px 0.0 0.0 1.4 0.0 0.7 2.1 15 H s 0.0 0.6 0.0 0.7 0.0 0.0 15 H pz 0.0 0.3 0.0 0.1 0.0 0.0 15 H px 0.0 0.0 1.4 0.0 0.7 2.1 16 C s 0.0 2.6 0.0 0.7 0.0 0.0 16 C pz 0.0 0.1 0.0 0.2 0.0 0.0 16 C py 0.0 0.9 0.0 0.6 0.0 0.0 16 C dxz 1.4 0.0 1.5 0.0 1.2 1.0 16 C dyz 0.0 0.3 0.0 0.1 0.0 0.0 16 C dx2y2 0.0 0.2 0.0 0.4 0.0 0.0 16 C dxy 0.7 0.0 3.0 0.0 5.4 1.2 17 C s 0.0 2.6 0.0 0.7 0.0 0.0 17 C pz 0.0 0.1 0.0 0.2 0.0 0.0 17 C py 0.0 0.9 0.0 0.6 0.0 0.0 17 C dxz 1.4 0.0 1.5 0.0 1.2 1.0 17 C dyz 0.0 0.3 0.0 0.1 0.0 0.0 17 C dx2y2 0.0 0.2 0.0 0.4 0.0 0.0 17 C dxy 0.7 0.0 3.0 0.0 5.4 1.2 18 C s 0.0 1.7 0.0 2.2 0.0 0.0 18 C pz 0.0 0.4 0.0 1.8 0.0 0.0 18 C px 0.2 0.0 0.0 0.0 0.1 0.0 18 C py 0.0 7.0 0.0 2.6 0.0 0.0 18 C dz2 0.0 1.7 0.0 0.2 0.0 0.0 18 C dxz 4.0 0.0 0.4 0.0 0.1 2.5 18 C dyz 0.0 0.1 0.0 0.2 0.0 0.0 18 C dxy 0.2 0.0 1.2 0.0 0.0 0.1 19 C s 0.0 1.7 0.0 2.2 0.0 0.0 19 C pz 0.0 0.4 0.0 1.8 0.0 0.0 19 C px 0.2 0.0 0.0 0.0 0.1 0.0 19 C py 0.0 7.0 0.0 2.6 0.0 0.0 19 C dz2 0.0 1.7 0.0 0.2 0.0 0.0 19 C dxz 4.0 0.0 0.4 0.0 0.1 2.5 19 C dyz 0.0 0.1 0.0 0.2 0.0 0.0 19 C dxy 0.2 0.0 1.2 0.0 0.0 0.1 20 H s 0.0 0.6 0.0 0.7 0.0 0.0 20 H pz 0.0 0.3 0.0 0.1 0.0 0.0 20 H px 0.0 0.0 1.4 0.0 0.7 2.1 21 H s 0.0 0.6 0.0 0.7 0.0 0.0 21 H pz 0.0 0.3 0.0 0.1 0.0 0.0 21 H px 0.0 0.0 1.4 0.0 0.7 2.1 22 C s 0.0 2.6 0.0 0.7 0.0 0.0 22 C pz 0.0 0.1 0.0 0.2 0.0 0.0 22 C py 0.0 0.9 0.0 0.6 0.0 0.0 22 C dxz 1.4 0.0 1.5 0.0 1.2 1.0 22 C dyz 0.0 0.3 0.0 0.1 0.0 0.0 22 C dx2y2 0.0 0.2 0.0 0.4 0.0 0.0 22 C dxy 0.7 0.0 3.0 0.0 5.4 1.2 23 C s 0.0 2.6 0.0 0.7 0.0 0.0 23 C pz 0.0 0.1 0.0 0.2 0.0 0.0 23 C py 0.0 0.9 0.0 0.6 0.0 0.0 23 C dxz 1.4 0.0 1.5 0.0 1.2 1.0 23 C dyz 0.0 0.3 0.0 0.1 0.0 0.0 23 C dx2y2 0.0 0.2 0.0 0.4 0.0 0.0 23 C dxy 0.7 0.0 3.0 0.0 5.4 1.2 24 C s 0.0 0.3 0.0 0.1 0.0 0.0 24 C pz 0.0 0.1 0.0 3.5 0.0 0.0 24 C px 0.0 0.0 0.0 0.0 0.1 0.0 24 C py 0.0 0.1 0.0 0.6 0.0 0.0 24 C dxz 0.0 0.0 3.9 0.0 8.3 0.0 24 C dyz 0.0 0.1 0.0 0.2 0.0 0.0 24 C dx2y2 0.0 0.4 0.0 0.0 0.0 0.0 24 C dxy 1.9 0.0 0.4 0.0 0.0 0.0 25 C s 0.0 0.3 0.0 0.1 0.0 0.0 25 C pz 0.0 0.1 0.0 3.5 0.0 0.0 25 C px 0.0 0.0 0.0 0.0 0.1 0.0 25 C py 0.0 0.1 0.0 0.6 0.0 0.0 25 C dxz 0.0 0.0 3.9 0.0 8.3 0.0 25 C dyz 0.0 0.1 0.0 0.2 0.0 0.0 25 C dx2y2 0.0 0.4 0.0 0.0 0.0 0.0 25 C dxy 1.9 0.0 0.4 0.0 0.0 0.0 26 H s 0.0 0.6 0.0 0.4 0.0 0.0 26 H pz 0.0 0.1 0.0 0.0 0.0 0.0 26 H px 0.1 0.0 0.9 0.0 1.5 0.4 27 H s 0.0 0.6 0.0 0.4 0.0 0.0 27 H pz 0.0 0.1 0.0 0.0 0.0 0.0 27 H px 0.1 0.0 0.9 0.0 1.5 0.4 28 H s 0.0 0.0 0.0 1.5 0.0 0.0 28 H px 0.1 0.0 0.4 0.0 1.6 0.0 29 H s 0.0 0.0 0.0 1.5 0.0 0.0 29 H px 0.1 0.0 0.4 0.0 1.6 0.0 30 C s 0.0 0.3 0.0 0.1 0.0 0.0 30 C pz 0.0 0.1 0.0 3.5 0.0 0.0 30 C px 0.0 0.0 0.0 0.0 0.1 0.0 30 C py 0.0 0.1 0.0 0.6 0.0 0.0 30 C dxz 0.0 0.0 3.9 0.0 8.3 0.0 30 C dyz 0.0 0.1 0.0 0.2 0.0 0.0 30 C dx2y2 0.0 0.4 0.0 0.0 0.0 0.0 30 C dxy 1.9 0.0 0.4 0.0 0.0 0.0 31 C s 0.0 0.3 0.0 0.1 0.0 0.0 31 C pz 0.0 0.1 0.0 3.5 0.0 0.0 31 C px 0.0 0.0 0.0 0.0 0.1 0.0 31 C py 0.0 0.1 0.0 0.6 0.0 0.0 31 C dxz 0.0 0.0 3.9 0.0 8.3 0.0 31 C dyz 0.0 0.1 0.0 0.2 0.0 0.0 31 C dx2y2 0.0 0.4 0.0 0.0 0.0 0.0 31 C dxy 1.9 0.0 0.4 0.0 0.0 0.0 32 H s 0.0 0.6 0.0 0.4 0.0 0.0 32 H pz 0.0 0.1 0.0 0.0 0.0 0.0 32 H px 0.1 0.0 0.9 0.0 1.5 0.4 33 H s 0.0 0.6 0.0 0.4 0.0 0.0 33 H pz 0.0 0.1 0.0 0.0 0.0 0.0 33 H px 0.1 0.0 0.9 0.0 1.5 0.4 34 H s 0.0 0.0 0.0 1.5 0.0 0.0 34 H px 0.1 0.0 0.4 0.0 1.6 0.0 35 H s 0.0 0.0 0.0 1.5 0.0 0.0 35 H px 0.1 0.0 0.4 0.0 1.6 0.0 216 217 218 219 220 221 1.35744 1.36051 1.36228 1.36565 1.39428 1.40408 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.0 0.0 0.0 0.0 0.0 1.6 0 C py 0.0 0.0 0.0 0.0 0.0 3.0 0 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 0 C dxz 5.6 1.4 4.3 1.0 0.4 0.0 0 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 0 C dxy 0.3 0.0 0.0 1.5 1.7 0.0 1 C pz 0.0 0.0 0.0 0.0 0.0 1.6 1 C py 0.0 0.0 0.0 0.0 0.0 3.0 1 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 1 C dxz 5.6 1.4 4.3 1.0 0.4 0.0 1 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 1 C dxy 0.3 0.0 0.0 1.5 1.7 0.0 2 C pz 0.0 0.0 0.0 0.0 0.0 0.8 2 C px 0.6 0.1 0.0 0.1 0.0 0.0 2 C dxz 0.0 0.0 5.4 0.0 0.2 0.0 2 C dxy 12.5 3.5 0.0 3.9 0.0 0.0 3 C pz 0.0 0.0 0.0 0.0 0.0 1.6 3 C py 0.0 0.0 0.0 0.0 0.0 3.0 3 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 3 C dxz 5.6 1.4 4.3 1.0 0.4 0.0 3 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 3 C dxy 0.3 0.0 0.0 1.5 1.7 0.0 4 C pz 0.0 0.0 0.0 0.0 0.0 1.6 4 C py 0.0 0.0 0.0 0.0 0.0 3.0 4 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 4 C dxz 5.6 1.4 4.3 1.0 0.4 0.0 4 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 4 C dxy 0.3 0.0 0.0 1.5 1.7 0.0 5 C pz 0.0 0.0 0.0 0.0 0.0 0.8 5 C px 0.6 0.1 0.0 0.1 0.0 0.0 5 C dxz 0.0 0.0 5.4 0.0 0.2 0.0 5 C dxy 12.5 3.5 0.0 3.9 0.0 0.0 6 C s 0.0 0.0 0.0 0.0 0.0 0.4 6 C pz 0.0 0.0 0.0 0.0 0.0 0.1 6 C px 0.0 0.3 0.0 0.0 0.1 0.0 6 C py 0.0 0.0 0.0 0.0 0.0 5.4 6 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 6 C dxz 5.0 0.4 6.1 0.7 0.0 0.0 6 C dxy 0.4 7.2 0.1 1.1 4.2 0.0 7 C s 0.0 0.0 0.0 0.0 0.0 0.4 7 C pz 0.0 0.0 0.0 0.0 0.0 0.1 7 C px 0.0 0.3 0.0 0.0 0.1 0.0 7 C py 0.0 0.0 0.0 0.0 0.0 5.4 7 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 7 C dxz 5.0 0.4 6.1 0.7 0.0 0.0 7 C dxy 0.4 7.2 0.1 1.1 4.2 0.0 8 H px 3.1 1.0 0.0 1.4 0.0 0.0 9 C s 0.0 0.0 0.0 0.0 0.0 0.4 9 C pz 0.0 0.0 0.0 0.0 0.0 0.1 9 C px 0.0 0.3 0.0 0.0 0.1 0.0 9 C py 0.0 0.0 0.0 0.0 0.0 5.4 9 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 9 C dxz 5.0 0.4 6.1 0.7 0.0 0.0 9 C dxy 0.4 7.2 0.1 1.1 4.2 0.0 10 C s 0.0 0.0 0.0 0.0 0.0 0.4 10 C pz 0.0 0.0 0.0 0.0 0.0 0.1 10 C px 0.0 0.3 0.0 0.0 0.1 0.0 10 C py 0.0 0.0 0.0 0.0 0.0 5.4 10 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 10 C dxz 5.0 0.4 6.1 0.7 0.0 0.0 10 C dxy 0.4 7.2 0.1 1.1 4.2 0.0 11 H px 3.1 1.0 0.0 1.4 0.0 0.0 12 C s 0.0 0.0 0.0 0.0 0.0 0.2 12 C pz 0.0 0.0 0.0 0.0 0.0 1.1 12 C px 0.0 0.0 0.0 0.2 0.1 0.0 12 C py 0.0 0.0 0.0 0.0 0.0 6.0 12 C dz2 0.0 0.0 0.0 0.0 0.0 0.6 12 C dxz 2.5 5.6 5.6 0.6 3.0 0.0 12 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 12 C dxy 0.1 0.0 0.1 1.3 0.4 0.0 13 C s 0.0 0.0 0.0 0.0 0.0 0.2 13 C pz 0.0 0.0 0.0 0.0 0.0 1.1 13 C px 0.0 0.0 0.0 0.2 0.1 0.0 13 C py 0.0 0.0 0.0 0.0 0.0 6.0 13 C dz2 0.0 0.0 0.0 0.0 0.0 0.6 13 C dxz 2.5 5.6 5.6 0.6 3.0 0.0 13 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 13 C dxy 0.1 0.0 0.1 1.3 0.4 0.0 14 H s 0.0 0.0 0.0 0.0 0.0 2.7 14 H px 0.1 1.9 0.0 0.3 1.3 0.0 14 H py 0.0 0.0 0.0 0.0 0.0 0.3 15 H s 0.0 0.0 0.0 0.0 0.0 2.7 15 H px 0.1 1.9 0.0 0.3 1.3 0.0 15 H py 0.0 0.0 0.0 0.0 0.0 0.3 16 C s 0.0 0.0 0.0 0.0 0.0 1.0 16 C px 0.1 0.1 0.2 0.0 0.0 0.0 16 C py 0.0 0.0 0.0 0.0 0.0 0.4 16 C dxz 0.7 1.9 1.6 0.3 0.1 0.0 16 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 16 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 16 C dxy 1.6 2.9 3.3 2.1 0.1 0.0 17 C s 0.0 0.0 0.0 0.0 0.0 1.0 17 C px 0.1 0.1 0.2 0.0 0.0 0.0 17 C py 0.0 0.0 0.0 0.0 0.0 0.4 17 C dxz 0.7 1.9 1.6 0.3 0.1 0.0 17 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 17 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 17 C dxy 1.6 2.9 3.3 2.1 0.1 0.0 18 C s 0.0 0.0 0.0 0.0 0.0 0.2 18 C pz 0.0 0.0 0.0 0.0 0.0 1.1 18 C px 0.0 0.0 0.0 0.2 0.1 0.0 18 C py 0.0 0.0 0.0 0.0 0.0 6.0 18 C dz2 0.0 0.0 0.0 0.0 0.0 0.6 18 C dxz 2.5 5.6 5.6 0.6 3.0 0.0 18 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 18 C dxy 0.1 0.0 0.1 1.3 0.4 0.0 19 C s 0.0 0.0 0.0 0.0 0.0 0.2 19 C pz 0.0 0.0 0.0 0.0 0.0 1.1 19 C px 0.0 0.0 0.0 0.2 0.1 0.0 19 C py 0.0 0.0 0.0 0.0 0.0 6.0 19 C dz2 0.0 0.0 0.0 0.0 0.0 0.6 19 C dxz 2.5 5.6 5.6 0.6 3.0 0.0 19 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 19 C dxy 0.1 0.0 0.1 1.3 0.4 0.0 20 H s 0.0 0.0 0.0 0.0 0.0 2.7 20 H px 0.1 1.9 0.0 0.3 1.3 0.0 20 H py 0.0 0.0 0.0 0.0 0.0 0.3 21 H s 0.0 0.0 0.0 0.0 0.0 2.7 21 H px 0.1 1.9 0.0 0.3 1.3 0.0 21 H py 0.0 0.0 0.0 0.0 0.0 0.3 22 C s 0.0 0.0 0.0 0.0 0.0 1.0 22 C px 0.1 0.1 0.2 0.0 0.0 0.0 22 C py 0.0 0.0 0.0 0.0 0.0 0.4 22 C dxz 0.7 1.9 1.6 0.3 0.1 0.0 22 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 22 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 22 C dxy 1.6 2.9 3.3 2.1 0.1 0.0 23 C s 0.0 0.0 0.0 0.0 0.0 1.0 23 C px 0.1 0.1 0.2 0.0 0.0 0.0 23 C py 0.0 0.0 0.0 0.0 0.0 0.4 23 C dxz 0.7 1.9 1.6 0.3 0.1 0.0 23 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 23 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 23 C dxy 1.6 2.9 3.3 2.1 0.1 0.0 24 C px 0.0 0.0 0.0 0.2 0.2 0.0 24 C dxz 0.0 0.0 0.0 7.3 3.0 0.0 24 C dxy 0.1 0.1 0.1 2.6 7.7 0.0 25 C px 0.0 0.0 0.0 0.2 0.2 0.0 25 C dxz 0.0 0.0 0.0 7.3 3.0 0.0 25 C dxy 0.1 0.1 0.1 2.6 7.7 0.0 26 H s 0.0 0.0 0.0 0.0 0.0 0.2 26 H px 0.4 0.8 0.8 0.5 0.1 0.0 27 H s 0.0 0.0 0.0 0.0 0.0 0.2 27 H px 0.4 0.8 0.8 0.5 0.1 0.0 28 H px 0.0 0.0 0.0 2.6 2.5 0.0 29 H px 0.0 0.0 0.0 2.6 2.5 0.0 30 C px 0.0 0.0 0.0 0.2 0.2 0.0 30 C dxz 0.0 0.0 0.0 7.3 3.0 0.0 30 C dxy 0.1 0.1 0.1 2.6 7.7 0.0 31 C px 0.0 0.0 0.0 0.2 0.2 0.0 31 C dxz 0.0 0.0 0.0 7.3 3.0 0.0 31 C dxy 0.1 0.1 0.1 2.6 7.7 0.0 32 H s 0.0 0.0 0.0 0.0 0.0 0.2 32 H px 0.4 0.8 0.8 0.5 0.1 0.0 33 H s 0.0 0.0 0.0 0.0 0.0 0.2 33 H px 0.4 0.8 0.8 0.5 0.1 0.0 34 H px 0.0 0.0 0.0 2.6 2.5 0.0 35 H px 0.0 0.0 0.0 2.6 2.5 0.0 222 223 224 225 226 227 1.40709 1.41834 1.41834 1.41993 1.42095 1.44227 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.3 0.0 0.0 1.7 0.0 0.8 0 C pz 0.1 0.0 0.0 0.9 0.0 0.0 0 C py 7.1 0.0 0.0 5.3 0.0 1.9 0 C dz2 0.9 0.0 0.0 0.2 0.0 0.0 0 C dxz 0.0 0.1 0.0 0.0 0.7 0.0 0 C dx2y2 0.4 0.0 0.0 0.0 0.0 0.1 0 C dxy 0.0 0.0 0.0 0.0 2.5 0.0 1 C s 0.3 0.0 0.0 1.7 0.0 0.8 1 C pz 0.1 0.0 0.0 0.9 0.0 0.0 1 C py 7.1 0.0 0.0 5.3 0.0 1.9 1 C dz2 0.9 0.0 0.0 0.2 0.0 0.0 1 C dxz 0.0 0.1 0.0 0.0 0.7 0.0 1 C dx2y2 0.4 0.0 0.0 0.0 0.0 0.1 1 C dxy 0.0 0.0 0.0 0.0 2.5 0.0 2 C s 1.9 0.0 0.0 2.0 0.0 1.2 2 C px 0.0 0.0 0.0 0.0 0.1 0.0 2 C py 4.6 0.0 0.0 1.0 0.0 2.7 2 C dz2 0.2 0.0 0.0 0.3 0.0 0.3 2 C dx2y2 0.0 0.0 0.0 0.7 0.0 0.2 2 C dxy 0.0 0.0 0.0 0.0 3.9 0.0 3 C s 0.3 0.0 0.0 1.7 0.0 0.8 3 C pz 0.1 0.0 0.0 0.9 0.0 0.0 3 C py 7.1 0.0 0.0 5.3 0.0 1.9 3 C dz2 0.9 0.0 0.0 0.2 0.0 0.0 3 C dxz 0.0 0.1 0.0 0.0 0.7 0.0 3 C dx2y2 0.4 0.0 0.0 0.0 0.0 0.1 3 C dxy 0.0 0.0 0.0 0.0 2.5 0.0 4 C s 0.3 0.0 0.0 1.7 0.0 0.8 4 C pz 0.1 0.0 0.0 0.9 0.0 0.0 4 C py 7.1 0.0 0.0 5.3 0.0 1.9 4 C dz2 0.9 0.0 0.0 0.2 0.0 0.0 4 C dxz 0.0 0.1 0.0 0.0 0.7 0.0 4 C dx2y2 0.4 0.0 0.0 0.0 0.0 0.1 4 C dxy 0.0 0.0 0.0 0.0 2.5 0.0 5 C s 1.9 0.0 0.0 2.0 0.0 1.2 5 C px 0.0 0.0 0.0 0.0 0.1 0.0 5 C py 4.6 0.0 0.0 1.0 0.0 2.7 5 C dz2 0.2 0.0 0.0 0.3 0.0 0.3 5 C dx2y2 0.0 0.0 0.0 0.7 0.0 0.2 5 C dxy 0.0 0.0 0.0 0.0 3.9 0.0 6 C s 1.1 0.0 0.0 1.0 0.0 1.0 6 C pz 0.2 0.0 0.0 0.1 0.0 0.0 6 C py 1.4 0.0 0.0 0.6 0.0 2.3 6 C dz2 0.1 0.0 0.0 0.2 0.0 0.3 6 C dxz 0.0 0.2 0.2 0.0 0.0 0.0 6 C dx2y2 0.0 0.0 0.0 0.5 0.0 0.1 6 C dxy 0.0 0.0 0.1 0.0 0.3 0.0 7 C s 1.1 0.0 0.0 1.0 0.0 1.0 7 C pz 0.2 0.0 0.0 0.1 0.0 0.0 7 C py 1.4 0.0 0.0 0.6 0.0 2.3 7 C dz2 0.1 0.0 0.0 0.2 0.0 0.3 7 C dxz 0.0 0.2 0.2 0.0 0.0 0.0 7 C dx2y2 0.0 0.0 0.0 0.5 0.0 0.1 7 C dxy 0.0 0.0 0.1 0.0 0.3 0.0 8 H s 2.9 0.0 0.0 1.1 0.0 0.8 8 H px 0.0 0.0 0.0 0.0 1.4 0.0 8 H py 0.4 0.0 0.0 0.1 0.0 0.2 9 C s 1.1 0.0 0.0 1.0 0.0 1.0 9 C pz 0.2 0.0 0.0 0.1 0.0 0.0 9 C py 1.4 0.0 0.0 0.6 0.0 2.3 9 C dz2 0.1 0.0 0.0 0.2 0.0 0.3 9 C dxz 0.0 0.2 0.2 0.0 0.0 0.0 9 C dx2y2 0.0 0.0 0.0 0.5 0.0 0.1 9 C dxy 0.0 0.0 0.1 0.0 0.3 0.0 10 C s 1.1 0.0 0.0 1.0 0.0 1.0 10 C pz 0.2 0.0 0.0 0.1 0.0 0.0 10 C py 1.4 0.0 0.0 0.6 0.0 2.3 10 C dz2 0.1 0.0 0.0 0.2 0.0 0.3 10 C dxz 0.0 0.2 0.2 0.0 0.0 0.0 10 C dx2y2 0.0 0.0 0.0 0.5 0.0 0.1 10 C dxy 0.0 0.0 0.1 0.0 0.3 0.0 11 H s 2.9 0.0 0.0 1.1 0.0 0.8 11 H px 0.0 0.0 0.0 0.0 1.4 0.0 11 H py 0.4 0.0 0.0 0.1 0.0 0.2 12 C s 0.6 0.0 0.0 0.7 0.0 1.1 12 C pz 0.3 0.0 0.0 5.0 0.0 0.0 12 C py 0.3 0.0 0.0 0.8 0.0 2.4 12 C dz2 0.3 0.0 0.0 0.0 0.0 0.0 12 C dxz 0.0 0.3 0.3 0.0 2.3 0.0 12 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 12 C dx2y2 0.5 0.0 0.0 0.0 0.0 0.1 12 C dxy 0.0 0.2 0.2 0.0 1.6 0.0 13 C s 0.6 0.0 0.0 0.7 0.0 1.1 13 C pz 0.3 0.0 0.0 5.0 0.0 0.0 13 C py 0.3 0.0 0.0 0.8 0.0 2.4 13 C dz2 0.3 0.0 0.0 0.0 0.0 0.0 13 C dxz 0.0 0.3 0.3 0.0 2.3 0.0 13 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 13 C dx2y2 0.5 0.0 0.0 0.0 0.0 0.1 13 C dxy 0.0 0.2 0.2 0.0 1.6 0.0 14 H s 1.2 0.0 0.0 0.6 0.0 0.6 14 H pz 0.0 0.0 0.0 0.3 0.0 0.0 14 H py 0.2 0.0 0.0 0.0 0.0 0.2 15 H s 1.2 0.0 0.0 0.6 0.0 0.6 15 H pz 0.0 0.0 0.0 0.3 0.0 0.0 15 H py 0.2 0.0 0.0 0.0 0.0 0.2 16 C s 0.9 0.0 0.0 0.4 0.0 1.4 16 C pz 0.0 0.0 0.0 0.2 0.0 0.1 16 C px 0.0 0.2 0.2 0.0 0.1 0.0 16 C py 1.2 0.0 0.0 0.4 0.0 4.5 16 C dz2 0.1 0.0 0.0 0.0 0.0 0.5 16 C dxz 0.0 5.1 4.9 0.0 0.1 0.0 16 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.2 16 C dxy 0.0 5.8 5.7 0.0 2.7 0.0 17 C s 0.9 0.0 0.0 0.4 0.0 1.4 17 C pz 0.0 0.0 0.0 0.2 0.0 0.1 17 C px 0.0 0.2 0.2 0.0 0.1 0.0 17 C py 1.2 0.0 0.0 0.4 0.0 4.5 17 C dz2 0.1 0.0 0.0 0.0 0.0 0.5 17 C dxz 0.0 5.1 4.9 0.0 0.1 0.0 17 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.2 17 C dxy 0.0 5.8 5.7 0.0 2.7 0.0 18 C s 0.6 0.0 0.0 0.7 0.0 1.1 18 C pz 0.3 0.0 0.0 5.0 0.0 0.0 18 C py 0.3 0.0 0.0 0.8 0.0 2.4 18 C dz2 0.3 0.0 0.0 0.0 0.0 0.0 18 C dxz 0.0 0.3 0.3 0.0 2.3 0.0 18 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 18 C dx2y2 0.5 0.0 0.0 0.0 0.0 0.1 18 C dxy 0.0 0.2 0.2 0.0 1.6 0.0 19 C s 0.6 0.0 0.0 0.7 0.0 1.1 19 C pz 0.3 0.0 0.0 5.0 0.0 0.0 19 C py 0.3 0.0 0.0 0.8 0.0 2.4 19 C dz2 0.3 0.0 0.0 0.0 0.0 0.0 19 C dxz 0.0 0.3 0.3 0.0 2.3 0.0 19 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 19 C dx2y2 0.5 0.0 0.0 0.0 0.0 0.1 19 C dxy 0.0 0.2 0.2 0.0 1.6 0.0 20 H s 1.2 0.0 0.0 0.6 0.0 0.6 20 H pz 0.0 0.0 0.0 0.3 0.0 0.0 20 H py 0.2 0.0 0.0 0.0 0.0 0.2 21 H s 1.2 0.0 0.0 0.6 0.0 0.6 21 H pz 0.0 0.0 0.0 0.3 0.0 0.0 21 H py 0.2 0.0 0.0 0.0 0.0 0.2 22 C s 0.9 0.0 0.0 0.4 0.0 1.4 22 C pz 0.0 0.0 0.0 0.2 0.0 0.1 22 C px 0.0 0.2 0.2 0.0 0.1 0.0 22 C py 1.2 0.0 0.0 0.4 0.0 4.5 22 C dz2 0.1 0.0 0.0 0.0 0.0 0.5 22 C dxz 0.0 4.9 5.1 0.0 0.1 0.0 22 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.2 22 C dxy 0.0 5.6 5.9 0.0 2.7 0.0 23 C s 0.9 0.0 0.0 0.4 0.0 1.4 23 C pz 0.0 0.0 0.0 0.2 0.0 0.1 23 C px 0.0 0.2 0.2 0.0 0.1 0.0 23 C py 1.2 0.0 0.0 0.4 0.0 4.5 23 C dz2 0.1 0.0 0.0 0.0 0.0 0.5 23 C dxz 0.0 4.9 5.1 0.0 0.1 0.0 23 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.2 23 C dxy 0.0 5.6 5.9 0.0 2.7 0.0 24 C s 0.3 0.0 0.0 0.2 0.0 0.3 24 C pz 0.6 0.0 0.0 1.4 0.0 0.5 24 C px 0.0 0.2 0.2 0.0 0.1 0.0 24 C py 0.6 0.0 0.0 0.2 0.0 1.3 24 C dxz 0.0 8.8 9.1 0.0 0.3 0.0 24 C dx2y2 0.7 0.0 0.0 0.1 0.0 0.2 24 C dxy 0.0 0.0 0.0 0.0 9.0 0.0 25 C s 0.3 0.0 0.0 0.2 0.0 0.3 25 C pz 0.6 0.0 0.0 1.4 0.0 0.5 25 C px 0.0 0.2 0.2 0.0 0.1 0.0 25 C py 0.6 0.0 0.0 0.2 0.0 1.3 25 C dxz 0.0 8.8 9.1 0.0 0.3 0.0 25 C dx2y2 0.7 0.0 0.0 0.1 0.0 0.2 25 C dxy 0.0 0.0 0.0 0.0 9.0 0.0 26 H s 0.2 0.0 0.0 0.1 0.0 1.5 26 H pz 0.0 0.0 0.0 0.1 0.0 0.1 26 H px 0.0 1.6 1.7 0.0 1.2 0.0 26 H py 0.0 0.0 0.0 0.0 0.0 0.3 27 H s 0.2 0.0 0.0 0.1 0.0 1.5 27 H pz 0.0 0.0 0.0 0.1 0.0 0.1 27 H px 0.0 1.6 1.7 0.0 1.2 0.0 27 H py 0.0 0.0 0.0 0.0 0.0 0.3 28 H s 0.4 0.0 0.0 0.6 0.0 0.5 28 H px 0.0 2.3 2.4 0.0 1.3 0.0 28 H py 0.0 0.0 0.0 0.1 0.0 0.0 29 H s 0.4 0.0 0.0 0.6 0.0 0.5 29 H px 0.0 2.3 2.4 0.0 1.3 0.0 29 H py 0.0 0.0 0.0 0.1 0.0 0.0 30 C s 0.3 0.0 0.0 0.2 0.0 0.3 30 C pz 0.6 0.0 0.0 1.4 0.0 0.5 30 C px 0.0 0.2 0.2 0.0 0.1 0.0 30 C py 0.6 0.0 0.0 0.2 0.0 1.3 30 C dxz 0.0 9.1 8.8 0.0 0.3 0.0 30 C dx2y2 0.7 0.0 0.0 0.1 0.0 0.2 30 C dxy 0.0 0.0 0.0 0.0 9.0 0.0 31 C s 0.3 0.0 0.0 0.2 0.0 0.3 31 C pz 0.6 0.0 0.0 1.4 0.0 0.5 31 C px 0.0 0.2 0.2 0.0 0.1 0.0 31 C py 0.6 0.0 0.0 0.2 0.0 1.3 31 C dxz 0.0 9.1 8.8 0.0 0.3 0.0 31 C dx2y2 0.7 0.0 0.0 0.1 0.0 0.2 31 C dxy 0.0 0.0 0.0 0.0 9.0 0.0 32 H s 0.2 0.0 0.0 0.1 0.0 1.5 32 H pz 0.0 0.0 0.0 0.1 0.0 0.1 32 H px 0.0 1.7 1.6 0.0 1.2 0.0 32 H py 0.0 0.0 0.0 0.0 0.0 0.3 33 H s 0.2 0.0 0.0 0.1 0.0 1.5 33 H pz 0.0 0.0 0.0 0.1 0.0 0.1 33 H px 0.0 1.7 1.6 0.0 1.2 0.0 33 H py 0.0 0.0 0.0 0.0 0.0 0.3 34 H s 0.4 0.0 0.0 0.6 0.0 0.5 34 H px 0.0 2.4 2.3 0.0 1.3 0.0 34 H py 0.0 0.0 0.0 0.1 0.0 0.0 35 H s 0.4 0.0 0.0 0.6 0.0 0.5 35 H px 0.0 2.4 2.3 0.0 1.3 0.0 35 H py 0.0 0.0 0.0 0.1 0.0 0.0 228 229 230 231 232 233 1.44505 1.45315 1.46252 1.47861 1.50774 1.53056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 5.3 2.3 0.7 0 C pz 0.0 0.2 0.0 0.2 0.0 0.1 0 C py 0.0 0.0 0.0 4.4 0.2 0.2 0 C dz2 0.0 0.0 0.0 0.0 0.6 0.0 0 C dxz 1.1 0.0 0.0 0.0 0.0 0.0 0 C dyz 0.0 0.1 0.0 0.0 0.0 0.0 0 C dx2y2 0.0 0.0 0.0 2.7 0.5 0.0 0 C dxy 1.5 0.0 9.0 0.0 0.0 0.0 1 C s 0.0 0.0 0.0 5.3 2.3 0.7 1 C pz 0.0 0.2 0.0 0.2 0.0 0.1 1 C py 0.0 0.0 0.0 4.4 0.2 0.2 1 C dz2 0.0 0.0 0.0 0.0 0.6 0.0 1 C dxz 1.1 0.0 0.0 0.0 0.0 0.0 1 C dyz 0.0 0.1 0.0 0.0 0.0 0.0 1 C dx2y2 0.0 0.0 0.0 2.7 0.5 0.0 1 C dxy 1.5 0.0 9.0 0.0 0.0 0.0 2 C s 0.0 0.0 0.0 0.0 2.5 0.2 2 C pz 0.0 0.0 0.0 0.8 0.0 0.0 2 C px 0.0 0.0 0.2 0.0 0.0 0.0 2 C py 0.0 0.0 0.0 0.0 0.4 0.0 2 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 2 C dyz 0.0 0.1 0.0 0.6 0.0 0.0 2 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.2 2 C dxy 0.0 0.0 3.3 0.0 0.0 0.0 3 C s 0.0 0.0 0.0 5.3 2.4 0.7 3 C pz 0.0 0.2 0.0 0.2 0.0 0.1 3 C py 0.0 0.0 0.0 4.4 0.2 0.2 3 C dz2 0.0 0.0 0.0 0.0 0.6 0.0 3 C dxz 1.1 0.0 0.0 0.0 0.0 0.0 3 C dyz 0.0 0.1 0.0 0.0 0.0 0.0 3 C dx2y2 0.0 0.0 0.0 2.7 0.5 0.0 3 C dxy 1.5 0.0 9.0 0.0 0.0 0.0 4 C s 0.0 0.0 0.0 5.3 2.3 0.7 4 C pz 0.0 0.2 0.0 0.2 0.0 0.1 4 C py 0.0 0.0 0.0 4.4 0.2 0.2 4 C dz2 0.0 0.0 0.0 0.0 0.6 0.0 4 C dxz 1.1 0.0 0.0 0.0 0.0 0.0 4 C dyz 0.0 0.1 0.0 0.0 0.0 0.0 4 C dx2y2 0.0 0.0 0.0 2.7 0.5 0.0 4 C dxy 1.5 0.0 9.0 0.0 0.0 0.0 5 C s 0.0 0.0 0.0 0.0 2.5 0.2 5 C pz 0.0 0.0 0.0 0.8 0.0 0.0 5 C px 0.0 0.0 0.2 0.0 0.0 0.0 5 C py 0.0 0.0 0.0 0.0 0.4 0.0 5 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 5 C dyz 0.0 0.1 0.0 0.6 0.0 0.0 5 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.2 5 C dxy 0.0 0.0 3.3 0.0 0.0 0.0 6 C s 0.0 0.2 0.0 0.0 3.9 1.1 6 C pz 0.0 0.1 0.0 0.5 0.1 0.1 6 C px 0.1 0.0 0.1 0.0 0.0 0.0 6 C py 0.0 0.1 0.0 0.1 2.4 0.6 6 C dz2 0.0 0.0 0.0 0.0 0.5 0.1 6 C dyz 0.0 0.1 0.0 0.3 0.1 0.2 6 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.6 6 C dxy 2.3 0.0 2.6 0.0 0.0 0.0 7 C s 0.0 0.2 0.0 0.0 3.9 1.1 7 C pz 0.0 0.1 0.0 0.5 0.1 0.1 7 C px 0.1 0.0 0.1 0.0 0.0 0.0 7 C py 0.0 0.1 0.0 0.1 2.4 0.6 7 C dz2 0.0 0.0 0.0 0.0 0.5 0.1 7 C dyz 0.0 0.1 0.0 0.3 0.1 0.2 7 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.6 7 C dxy 2.3 0.0 2.6 0.0 0.0 0.0 8 H s 0.0 0.0 0.0 0.0 0.2 0.0 8 H px 0.0 0.0 1.8 0.0 0.0 0.0 9 C s 0.0 0.2 0.0 0.0 3.9 1.1 9 C pz 0.0 0.1 0.0 0.5 0.1 0.1 9 C px 0.1 0.0 0.1 0.0 0.0 0.0 9 C py 0.0 0.1 0.0 0.1 2.4 0.6 9 C dz2 0.0 0.0 0.0 0.0 0.5 0.1 9 C dyz 0.0 0.1 0.0 0.3 0.1 0.2 9 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.6 9 C dxy 2.3 0.0 2.6 0.0 0.0 0.0 10 C s 0.0 0.2 0.0 0.0 3.9 1.1 10 C pz 0.0 0.1 0.0 0.5 0.1 0.1 10 C px 0.1 0.0 0.1 0.0 0.0 0.0 10 C py 0.0 0.1 0.0 0.1 2.4 0.6 10 C dz2 0.0 0.0 0.0 0.0 0.5 0.1 10 C dyz 0.0 0.1 0.0 0.3 0.1 0.2 10 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.6 10 C dxy 2.3 0.0 2.6 0.0 0.0 0.0 11 H s 0.0 0.0 0.0 0.0 0.2 0.0 11 H px 0.0 0.0 1.8 0.0 0.0 0.0 12 C s 0.0 1.4 0.0 2.2 0.1 1.2 12 C pz 0.0 0.8 0.0 0.2 2.6 2.0 12 C py 0.0 0.8 0.0 3.5 0.1 7.0 12 C dz2 0.0 0.1 0.0 0.0 0.0 0.1 12 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 12 C dyz 0.0 0.2 0.0 0.0 0.6 0.1 12 C dx2y2 0.0 0.0 0.0 1.5 0.5 1.7 12 C dxy 7.7 0.0 5.5 0.0 0.0 0.0 13 C s 0.0 1.4 0.0 2.2 0.1 1.2 13 C pz 0.0 0.8 0.0 0.2 2.6 2.0 13 C py 0.0 0.8 0.0 3.5 0.1 7.0 13 C dz2 0.0 0.1 0.0 0.0 0.0 0.1 13 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 13 C dyz 0.0 0.2 0.0 0.0 0.6 0.1 13 C dx2y2 0.0 0.0 0.0 1.5 0.5 1.7 13 C dxy 7.7 0.0 5.5 0.0 0.0 0.0 14 H s 0.0 0.0 0.0 0.0 0.7 0.2 14 H pz 0.0 0.1 0.0 0.2 0.3 0.1 14 H px 1.1 0.0 1.4 0.0 0.0 0.0 15 H s 0.0 0.0 0.0 0.0 0.7 0.2 15 H pz 0.0 0.1 0.0 0.2 0.3 0.1 15 H px 1.1 0.0 1.4 0.0 0.0 0.0 16 C s 0.0 3.4 0.0 0.3 0.8 0.4 16 C pz 0.0 0.0 0.0 0.2 0.0 0.6 16 C px 0.1 0.0 0.0 0.0 0.0 0.0 16 C py 0.0 7.3 0.0 0.4 2.1 0.3 16 C dz2 0.0 1.1 0.0 0.0 0.6 0.1 16 C dyz 0.0 0.1 0.0 0.1 0.3 0.0 16 C dx2y2 0.0 0.5 0.0 0.1 0.6 0.1 16 C dxy 3.4 0.0 1.1 0.0 0.0 0.0 17 C s 0.0 3.4 0.0 0.3 0.8 0.4 17 C pz 0.0 0.0 0.0 0.2 0.0 0.6 17 C px 0.1 0.0 0.0 0.0 0.0 0.0 17 C py 0.0 7.3 0.0 0.4 2.1 0.3 17 C dz2 0.0 1.1 0.0 0.0 0.6 0.1 17 C dyz 0.0 0.1 0.0 0.1 0.3 0.0 17 C dx2y2 0.0 0.5 0.0 0.1 0.6 0.1 17 C dxy 3.4 0.0 1.1 0.0 0.0 0.0 18 C s 0.0 1.4 0.0 2.2 0.1 1.2 18 C pz 0.0 0.8 0.0 0.2 2.6 2.0 18 C py 0.0 0.8 0.0 3.5 0.1 7.0 18 C dz2 0.0 0.1 0.0 0.0 0.0 0.1 18 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 18 C dyz 0.0 0.2 0.0 0.0 0.6 0.1 18 C dx2y2 0.0 0.0 0.0 1.5 0.5 1.7 18 C dxy 7.7 0.0 5.5 0.0 0.0 0.0 19 C s 0.0 1.4 0.0 2.2 0.1 1.2 19 C pz 0.0 0.8 0.0 0.2 2.6 2.0 19 C py 0.0 0.8 0.0 3.5 0.1 7.0 19 C dz2 0.0 0.1 0.0 0.0 0.0 0.1 19 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 19 C dyz 0.0 0.2 0.0 0.0 0.6 0.1 19 C dx2y2 0.0 0.0 0.0 1.5 0.5 1.7 19 C dxy 7.7 0.0 5.5 0.0 0.0 0.0 20 H s 0.0 0.0 0.0 0.0 0.7 0.2 20 H pz 0.0 0.1 0.0 0.2 0.3 0.1 20 H px 1.1 0.0 1.4 0.0 0.0 0.0 21 H s 0.0 0.0 0.0 0.0 0.7 0.2 21 H pz 0.0 0.1 0.0 0.2 0.3 0.1 21 H px 1.1 0.0 1.4 0.0 0.0 0.0 22 C s 0.0 3.4 0.0 0.3 0.8 0.4 22 C pz 0.0 0.0 0.0 0.2 0.0 0.6 22 C px 0.1 0.0 0.0 0.0 0.0 0.0 22 C py 0.0 7.3 0.0 0.4 2.1 0.3 22 C dz2 0.0 1.1 0.0 0.0 0.6 0.1 22 C dyz 0.0 0.1 0.0 0.1 0.3 0.0 22 C dx2y2 0.0 0.5 0.0 0.1 0.6 0.1 22 C dxy 3.4 0.0 1.1 0.0 0.0 0.0 23 C s 0.0 3.4 0.0 0.3 0.8 0.4 23 C pz 0.0 0.0 0.0 0.2 0.0 0.6 23 C px 0.1 0.0 0.0 0.0 0.0 0.0 23 C py 0.0 7.3 0.0 0.4 2.1 0.3 23 C dz2 0.0 1.1 0.0 0.0 0.6 0.1 23 C dyz 0.0 0.1 0.0 0.1 0.3 0.0 23 C dx2y2 0.0 0.5 0.0 0.1 0.6 0.1 23 C dxy 3.4 0.0 1.1 0.0 0.0 0.0 24 C s 0.0 0.9 0.0 0.6 0.5 1.6 24 C pz 0.0 0.8 0.0 0.8 0.1 3.3 24 C py 0.0 2.0 0.0 0.0 0.4 0.1 24 C dz2 0.0 0.3 0.0 0.0 0.4 0.0 24 C dxz 0.1 0.0 0.2 0.0 0.0 0.0 24 C dx2y2 0.0 0.3 0.0 0.1 0.1 0.4 24 C dxy 5.4 0.0 1.5 0.0 0.0 0.0 25 C s 0.0 0.9 0.0 0.6 0.5 1.6 25 C pz 0.0 0.8 0.0 0.8 0.1 3.3 25 C py 0.0 2.0 0.0 0.0 0.4 0.1 25 C dz2 0.0 0.3 0.0 0.0 0.4 0.0 25 C dxz 0.1 0.0 0.2 0.0 0.0 0.0 25 C dx2y2 0.0 0.3 0.0 0.1 0.1 0.4 25 C dxy 5.4 0.0 1.5 0.0 0.0 0.0 26 H s 0.0 2.7 0.0 0.2 1.5 0.4 26 H pz 0.0 0.0 0.0 0.0 0.1 0.1 26 H px 1.6 0.0 0.6 0.0 0.0 0.0 26 H py 0.0 0.4 0.0 0.0 0.2 0.0 27 H s 0.0 2.7 0.0 0.2 1.5 0.4 27 H pz 0.0 0.0 0.0 0.0 0.1 0.1 27 H px 1.6 0.0 0.6 0.0 0.0 0.0 27 H py 0.0 0.4 0.0 0.0 0.2 0.0 28 H s 0.0 0.7 0.0 0.2 0.0 1.0 28 H px 0.3 0.0 0.0 0.0 0.0 0.0 29 H s 0.0 0.7 0.0 0.2 0.0 1.0 29 H px 0.3 0.0 0.0 0.0 0.0 0.0 30 C s 0.0 0.9 0.0 0.6 0.5 1.6 30 C pz 0.0 0.8 0.0 0.8 0.1 3.3 30 C py 0.0 2.0 0.0 0.0 0.4 0.1 30 C dz2 0.0 0.3 0.0 0.0 0.4 0.0 30 C dxz 0.1 0.0 0.2 0.0 0.0 0.0 30 C dx2y2 0.0 0.3 0.0 0.1 0.1 0.4 30 C dxy 5.4 0.0 1.5 0.0 0.0 0.0 31 C s 0.0 0.9 0.0 0.6 0.5 1.6 31 C pz 0.0 0.8 0.0 0.8 0.1 3.3 31 C py 0.0 2.0 0.0 0.0 0.4 0.1 31 C dz2 0.0 0.3 0.0 0.0 0.4 0.0 31 C dxz 0.1 0.0 0.2 0.0 0.0 0.0 31 C dx2y2 0.0 0.3 0.0 0.1 0.1 0.4 31 C dxy 5.4 0.0 1.5 0.0 0.0 0.0 32 H s 0.0 2.7 0.0 0.2 1.5 0.4 32 H pz 0.0 0.0 0.0 0.0 0.1 0.1 32 H px 1.6 0.0 0.6 0.0 0.0 0.0 32 H py 0.0 0.4 0.0 0.0 0.2 0.0 33 H s 0.0 2.7 0.0 0.2 1.5 0.4 33 H pz 0.0 0.0 0.0 0.0 0.1 0.1 33 H px 1.6 0.0 0.6 0.0 0.0 0.0 33 H py 0.0 0.4 0.0 0.0 0.2 0.0 34 H s 0.0 0.7 0.0 0.2 0.0 1.0 34 H px 0.3 0.0 0.0 0.0 0.0 0.0 35 H s 0.0 0.7 0.0 0.2 0.0 1.0 35 H px 0.3 0.0 0.0 0.0 0.0 0.0 234 235 236 237 238 239 1.55976 1.57356 1.58189 1.58668 1.60329 1.73322 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.4 0.8 1.1 2.1 0.3 1.7 0 C pz 1.0 2.9 3.8 2.6 12.6 0.1 0 C py 2.4 5.6 0.0 0.1 1.1 1.1 0 C dz2 0.0 0.0 0.3 0.6 0.0 0.4 0 C dyz 0.0 0.0 0.5 0.7 0.1 1.1 0 C dx2y2 0.7 1.5 0.0 0.1 0.4 1.5 1 C s 0.4 0.8 1.1 2.1 0.3 1.7 1 C pz 1.0 2.9 3.8 2.6 12.6 0.1 1 C py 2.4 5.6 0.0 0.1 1.1 1.1 1 C dz2 0.0 0.0 0.3 0.6 0.0 0.4 1 C dyz 0.0 0.0 0.5 0.7 0.1 1.1 1 C dx2y2 0.7 1.5 0.0 0.1 0.4 1.5 2 C s 0.0 2.3 8.3 0.0 0.0 0.3 2 C pz 0.1 0.0 0.0 0.1 1.5 0.0 2 C py 0.0 1.7 6.1 0.0 0.0 0.1 2 C dz2 0.0 0.2 3.2 0.0 0.0 0.2 2 C dyz 0.0 0.0 0.0 0.0 0.1 0.0 2 C dx2y2 0.0 1.1 1.5 0.0 0.0 2.8 3 C s 0.4 0.8 1.1 2.1 0.3 1.7 3 C pz 1.0 2.9 3.8 2.6 12.6 0.1 3 C py 2.4 5.6 0.0 0.1 1.1 1.1 3 C dz2 0.0 0.0 0.3 0.6 0.0 0.4 3 C dyz 0.0 0.0 0.5 0.7 0.1 1.1 3 C dx2y2 0.7 1.5 0.0 0.1 0.4 1.5 4 C s 0.4 0.8 1.1 2.1 0.3 1.7 4 C pz 1.0 2.9 3.8 2.6 12.6 0.1 4 C py 2.4 5.6 0.0 0.1 1.1 1.1 4 C dz2 0.0 0.0 0.3 0.6 0.0 0.4 4 C dyz 0.0 0.0 0.5 0.7 0.1 1.1 4 C dx2y2 0.7 1.5 0.0 0.1 0.4 1.5 5 C s 0.0 2.3 8.3 0.0 0.0 0.3 5 C pz 0.1 0.0 0.0 0.1 1.5 0.0 5 C py 0.0 1.7 6.1 0.0 0.0 0.1 5 C dz2 0.0 0.2 3.2 0.0 0.0 0.2 5 C dyz 0.0 0.0 0.0 0.0 0.1 0.0 5 C dx2y2 0.0 1.1 1.5 0.0 0.0 2.8 6 C s 0.9 0.3 0.9 6.0 0.8 0.2 6 C pz 0.3 0.7 0.1 0.0 0.7 0.2 6 C py 0.5 0.1 1.5 2.7 0.6 0.3 6 C dz2 0.1 0.0 0.6 1.9 0.1 2.3 6 C dyz 0.0 0.2 0.0 0.0 0.0 1.0 6 C dx2y2 0.3 0.2 0.3 0.8 0.4 1.6 7 C s 0.9 0.3 0.9 6.0 0.8 0.2 7 C pz 0.3 0.7 0.1 0.0 0.7 0.2 7 C py 0.5 0.1 1.5 2.7 0.6 0.3 7 C dz2 0.1 0.0 0.6 1.9 0.1 2.3 7 C dyz 0.0 0.2 0.0 0.0 0.0 1.0 7 C dx2y2 0.3 0.2 0.3 0.8 0.4 1.6 8 H s 0.0 0.7 3.1 0.0 0.0 0.1 8 H pz 1.0 0.0 0.0 1.3 0.0 0.0 8 H py 0.0 0.1 0.1 0.0 0.0 0.2 9 C s 0.9 0.3 0.9 6.0 0.8 0.2 9 C pz 0.3 0.7 0.1 0.0 0.7 0.2 9 C py 0.5 0.1 1.5 2.7 0.6 0.3 9 C dz2 0.1 0.0 0.6 1.9 0.1 2.3 9 C dyz 0.0 0.2 0.0 0.0 0.0 1.0 9 C dx2y2 0.3 0.2 0.3 0.8 0.4 1.6 10 C s 0.9 0.3 0.9 6.0 0.8 0.2 10 C pz 0.3 0.7 0.1 0.0 0.7 0.2 10 C py 0.5 0.1 1.5 2.7 0.6 0.3 10 C dz2 0.1 0.0 0.6 1.9 0.1 2.3 10 C dyz 0.0 0.2 0.0 0.0 0.0 1.0 10 C dx2y2 0.3 0.2 0.3 0.8 0.4 1.6 11 H s 0.0 0.7 3.1 0.0 0.0 0.1 11 H pz 1.0 0.0 0.0 1.3 0.0 0.0 11 H py 0.0 0.1 0.1 0.0 0.0 0.2 12 C s 0.2 1.5 1.0 1.4 0.4 1.1 12 C pz 6.7 4.6 0.0 0.8 2.0 0.0 12 C py 2.7 0.9 0.0 0.3 2.2 0.1 12 C dz2 0.1 0.0 0.2 0.5 0.0 0.1 12 C dx2y2 0.3 0.8 0.3 0.1 0.8 5.5 13 C s 0.2 1.5 1.0 1.4 0.4 1.1 13 C pz 6.7 4.6 0.0 0.8 2.0 0.0 13 C py 2.7 0.9 0.0 0.3 2.2 0.1 13 C dz2 0.1 0.0 0.2 0.5 0.0 0.1 13 C dx2y2 0.3 0.8 0.3 0.1 0.8 5.5 14 H s 0.3 0.0 1.4 0.7 0.2 0.0 14 H pz 0.2 0.2 0.8 0.0 0.1 0.3 15 H s 0.3 0.0 1.4 0.7 0.2 0.0 15 H pz 0.2 0.2 0.8 0.0 0.1 0.3 16 C s 0.3 0.3 0.1 0.1 0.4 0.2 16 C pz 0.7 0.2 0.0 0.1 0.1 0.0 16 C py 0.1 0.2 0.0 0.4 0.2 0.1 16 C dz2 0.1 0.0 0.1 0.1 0.0 0.5 16 C dyz 0.0 0.1 0.1 0.0 0.0 0.2 16 C dx2y2 0.0 0.1 0.0 0.1 0.3 0.9 17 C s 0.3 0.3 0.1 0.1 0.4 0.2 17 C pz 0.7 0.2 0.0 0.1 0.1 0.0 17 C py 0.1 0.2 0.0 0.4 0.2 0.1 17 C dz2 0.1 0.0 0.1 0.1 0.0 0.5 17 C dyz 0.0 0.1 0.1 0.0 0.0 0.2 17 C dx2y2 0.0 0.1 0.0 0.1 0.3 0.9 18 C s 0.2 1.5 1.0 1.4 0.4 1.1 18 C pz 6.7 4.6 0.0 0.8 2.0 0.0 18 C py 2.7 0.9 0.0 0.3 2.2 0.1 18 C dz2 0.1 0.0 0.2 0.5 0.0 0.1 18 C dx2y2 0.3 0.8 0.3 0.1 0.8 5.5 19 C s 0.2 1.5 1.0 1.4 0.4 1.1 19 C pz 6.7 4.6 0.0 0.8 2.0 0.0 19 C py 2.7 0.9 0.0 0.3 2.2 0.1 19 C dz2 0.1 0.0 0.2 0.5 0.0 0.1 19 C dx2y2 0.3 0.8 0.3 0.1 0.8 5.5 20 H s 0.3 0.0 1.4 0.7 0.2 0.0 20 H pz 0.2 0.2 0.8 0.0 0.1 0.3 21 H s 0.3 0.0 1.4 0.7 0.2 0.0 21 H pz 0.2 0.2 0.8 0.0 0.1 0.3 22 C s 0.3 0.3 0.1 0.1 0.4 0.2 22 C pz 0.7 0.2 0.0 0.1 0.1 0.0 22 C py 0.1 0.2 0.0 0.4 0.2 0.1 22 C dz2 0.1 0.0 0.1 0.1 0.0 0.5 22 C dyz 0.0 0.1 0.1 0.0 0.0 0.2 22 C dx2y2 0.0 0.1 0.0 0.1 0.3 0.9 23 C s 0.3 0.3 0.1 0.1 0.4 0.2 23 C pz 0.7 0.2 0.0 0.1 0.1 0.0 23 C py 0.1 0.2 0.0 0.4 0.2 0.1 23 C dz2 0.1 0.0 0.1 0.1 0.0 0.5 23 C dyz 0.0 0.1 0.1 0.0 0.0 0.2 23 C dx2y2 0.0 0.1 0.0 0.1 0.3 0.9 24 C s 1.2 0.1 0.0 0.1 0.1 0.2 24 C pz 2.8 0.2 0.0 0.0 0.0 0.0 24 C py 0.2 0.1 0.0 0.1 0.0 0.1 24 C dz2 0.1 0.0 0.0 0.1 0.0 0.9 24 C dx2y2 0.4 0.0 0.1 0.4 0.0 0.9 25 C s 1.2 0.1 0.0 0.1 0.1 0.2 25 C pz 2.8 0.2 0.0 0.0 0.0 0.0 25 C py 0.2 0.1 0.0 0.1 0.0 0.1 25 C dz2 0.1 0.0 0.0 0.1 0.0 0.9 25 C dx2y2 0.4 0.0 0.1 0.4 0.0 0.9 26 H s 0.1 0.1 0.1 0.7 0.0 0.0 26 H pz 0.0 0.0 0.1 0.5 0.2 0.1 27 H s 0.1 0.1 0.1 0.7 0.0 0.0 27 H pz 0.0 0.0 0.1 0.5 0.2 0.1 28 H s 1.0 0.1 0.0 0.0 0.0 0.1 28 H pz 0.1 0.0 0.0 0.0 0.0 0.1 29 H s 1.0 0.1 0.0 0.0 0.0 0.1 29 H pz 0.1 0.0 0.0 0.0 0.0 0.1 30 C s 1.2 0.1 0.0 0.1 0.1 0.2 30 C pz 2.8 0.2 0.0 0.0 0.0 0.0 30 C py 0.2 0.1 0.0 0.1 0.0 0.1 30 C dz2 0.1 0.0 0.0 0.1 0.0 0.9 30 C dx2y2 0.4 0.0 0.1 0.4 0.0 0.9 31 C s 1.2 0.1 0.0 0.1 0.1 0.2 31 C pz 2.8 0.2 0.0 0.0 0.0 0.0 31 C py 0.2 0.1 0.0 0.1 0.0 0.1 31 C dz2 0.1 0.0 0.0 0.1 0.0 0.9 31 C dx2y2 0.4 0.0 0.1 0.4 0.0 0.9 32 H s 0.1 0.1 0.1 0.7 0.0 0.0 32 H pz 0.0 0.0 0.1 0.5 0.2 0.1 33 H s 0.1 0.1 0.1 0.7 0.0 0.0 33 H pz 0.0 0.0 0.1 0.5 0.2 0.1 34 H s 1.0 0.1 0.0 0.0 0.0 0.1 34 H pz 0.1 0.0 0.0 0.0 0.0 0.1 35 H s 1.0 0.1 0.0 0.0 0.0 0.1 35 H pz 0.1 0.0 0.0 0.0 0.0 0.1 240 241 242 243 244 245 1.73541 1.73825 1.73926 1.76039 1.78301 1.81256 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.4 0.3 0.8 0.3 0.0 0 C pz 0.2 0.4 0.1 0.0 0.0 0.0 0 C px 0.0 0.0 0.0 0.0 0.0 1.7 0 C py 2.9 0.1 1.0 0.2 0.0 0.0 0 C dz2 3.0 0.2 2.1 0.3 0.0 0.0 0 C dyz 1.6 2.4 0.6 0.7 1.5 0.0 0 C dx2y2 3.2 2.4 0.0 3.6 0.9 0.0 0 C dxy 0.0 0.0 0.0 0.0 0.0 4.2 1 C s 0.1 0.4 0.3 0.8 0.3 0.0 1 C pz 0.2 0.4 0.1 0.0 0.0 0.0 1 C px 0.0 0.0 0.0 0.0 0.0 1.7 1 C py 2.9 0.1 1.0 0.2 0.0 0.0 1 C dz2 3.0 0.2 2.1 0.3 0.0 0.0 1 C dyz 1.6 2.4 0.6 0.7 1.5 0.0 1 C dx2y2 3.2 2.4 0.0 3.6 0.9 0.0 1 C dxy 0.0 0.0 0.0 0.0 0.0 4.2 2 C s 0.0 0.4 0.0 0.1 0.0 0.0 2 C pz 1.1 0.0 0.0 0.0 0.8 0.0 2 C py 0.0 0.5 0.0 0.2 0.0 0.0 2 C dz2 0.0 3.0 0.0 1.6 0.0 0.0 2 C dxz 0.0 0.0 0.0 0.0 0.0 8.7 2 C dyz 5.8 0.0 0.4 0.0 0.2 0.0 3 C s 0.1 0.4 0.3 0.8 0.3 0.0 3 C pz 0.2 0.4 0.1 0.0 0.0 0.0 3 C px 0.0 0.0 0.0 0.0 0.0 1.7 3 C py 2.9 0.1 1.0 0.2 0.0 0.0 3 C dz2 3.0 0.2 2.1 0.3 0.0 0.0 3 C dyz 1.6 2.4 0.6 0.7 1.5 0.0 3 C dx2y2 3.2 2.4 0.0 3.6 0.9 0.0 3 C dxy 0.0 0.0 0.0 0.0 0.0 4.2 4 C s 0.1 0.4 0.3 0.8 0.3 0.0 4 C pz 0.2 0.4 0.1 0.0 0.0 0.0 4 C px 0.0 0.0 0.0 0.0 0.0 1.7 4 C py 2.9 0.1 1.0 0.2 0.0 0.0 4 C dz2 3.0 0.2 2.1 0.3 0.0 0.0 4 C dyz 1.6 2.4 0.6 0.7 1.5 0.0 4 C dx2y2 3.2 2.4 0.0 3.6 0.9 0.0 4 C dxy 0.0 0.0 0.0 0.0 0.0 4.2 5 C s 0.0 0.4 0.0 0.1 0.0 0.0 5 C pz 1.1 0.0 0.0 0.0 0.8 0.0 5 C py 0.0 0.5 0.0 0.2 0.0 0.0 5 C dz2 0.0 3.0 0.0 1.6 0.0 0.0 5 C dxz 0.0 0.0 0.0 0.0 0.0 8.7 5 C dyz 5.8 0.0 0.4 0.0 0.2 0.0 6 C s 0.2 0.1 0.1 0.0 0.0 0.0 6 C pz 0.1 0.2 0.2 0.8 0.5 0.0 6 C py 0.2 0.0 0.0 0.0 0.1 0.0 6 C dz2 1.3 0.1 0.7 0.8 0.9 0.0 6 C dxz 0.0 0.0 0.0 0.0 0.0 7.5 6 C dyz 1.1 1.6 2.1 1.1 0.1 0.0 6 C dx2y2 0.3 0.9 0.0 0.0 0.5 0.0 7 C s 0.2 0.1 0.1 0.0 0.0 0.0 7 C pz 0.1 0.2 0.2 0.8 0.5 0.0 7 C py 0.2 0.0 0.0 0.0 0.1 0.0 7 C dz2 1.3 0.1 0.7 0.8 0.9 0.0 7 C dxz 0.0 0.0 0.0 0.0 0.0 7.5 7 C dyz 1.1 1.6 2.1 1.1 0.1 0.0 7 C dx2y2 0.3 0.9 0.0 0.0 0.5 0.0 8 H s 0.0 0.5 0.0 0.3 0.0 0.0 8 H pz 0.7 0.0 0.1 0.0 0.7 0.0 8 H py 0.0 0.4 0.0 0.5 0.0 0.0 9 C s 0.2 0.1 0.1 0.0 0.0 0.0 9 C pz 0.1 0.2 0.2 0.8 0.5 0.0 9 C py 0.2 0.0 0.0 0.0 0.1 0.0 9 C dz2 1.3 0.1 0.7 0.8 0.9 0.0 9 C dxz 0.0 0.0 0.0 0.0 0.0 7.5 9 C dyz 1.1 1.6 2.1 1.1 0.1 0.0 9 C dx2y2 0.3 0.9 0.0 0.0 0.5 0.0 10 C s 0.2 0.1 0.1 0.0 0.0 0.0 10 C pz 0.1 0.2 0.2 0.8 0.5 0.0 10 C py 0.2 0.0 0.0 0.0 0.1 0.0 10 C dz2 1.3 0.1 0.7 0.8 0.9 0.0 10 C dxz 0.0 0.0 0.0 0.0 0.0 7.5 10 C dyz 1.1 1.6 2.1 1.1 0.1 0.0 10 C dx2y2 0.3 0.9 0.0 0.0 0.5 0.0 11 H s 0.0 0.5 0.0 0.3 0.0 0.0 11 H pz 0.7 0.0 0.1 0.0 0.7 0.0 11 H py 0.0 0.4 0.0 0.5 0.0 0.0 12 C s 0.0 0.6 0.1 0.1 2.2 0.0 12 C pz 0.6 0.1 0.1 0.9 0.0 0.0 12 C px 0.0 0.0 0.0 0.0 0.0 1.2 12 C py 0.0 2.4 2.4 0.0 0.0 0.0 12 C dz2 0.1 2.3 3.4 0.1 0.1 0.0 12 C dyz 2.6 0.2 0.3 4.2 1.2 0.0 12 C dx2y2 0.1 0.1 2.1 0.0 5.5 0.0 12 C dxy 0.0 0.0 0.0 0.0 0.0 2.2 13 C s 0.0 0.6 0.1 0.1 2.2 0.0 13 C pz 0.6 0.1 0.1 0.9 0.0 0.0 13 C px 0.0 0.0 0.0 0.0 0.0 1.2 13 C py 0.0 2.4 2.4 0.0 0.0 0.0 13 C dz2 0.1 2.3 3.4 0.1 0.1 0.0 13 C dyz 2.6 0.2 0.3 4.2 1.2 0.0 13 C dx2y2 0.1 0.1 2.1 0.0 5.5 0.0 13 C dxy 0.0 0.0 0.0 0.0 0.0 2.2 14 H s 0.4 0.1 0.1 0.1 0.0 0.0 14 H pz 0.1 0.3 0.3 0.0 0.2 0.0 14 H py 0.5 0.2 0.1 0.2 0.0 0.0 15 H s 0.4 0.1 0.1 0.1 0.0 0.0 15 H pz 0.1 0.3 0.3 0.0 0.2 0.0 15 H py 0.5 0.2 0.1 0.2 0.0 0.0 16 C s 0.0 0.1 0.0 0.1 0.3 0.0 16 C pz 0.2 0.3 0.6 0.6 0.1 0.0 16 C px 0.0 0.0 0.0 0.0 0.0 0.1 16 C py 0.0 0.0 0.0 0.0 0.2 0.0 16 C dz2 0.6 0.6 0.1 2.1 3.0 0.0 16 C dxz 0.0 0.0 0.0 0.0 0.0 2.0 16 C dyz 0.5 2.0 3.2 1.4 0.2 0.0 16 C dx2y2 0.0 0.9 0.1 0.0 0.7 0.0 16 C dxy 0.0 0.0 0.0 0.0 0.0 1.0 17 C s 0.0 0.1 0.0 0.1 0.3 0.0 17 C pz 0.2 0.3 0.6 0.6 0.1 0.0 17 C px 0.0 0.0 0.0 0.0 0.0 0.1 17 C py 0.0 0.0 0.0 0.0 0.2 0.0 17 C dz2 0.6 0.6 0.1 2.1 3.0 0.0 17 C dxz 0.0 0.0 0.0 0.0 0.0 2.0 17 C dyz 0.5 2.0 3.2 1.4 0.2 0.0 17 C dx2y2 0.0 0.9 0.1 0.0 0.7 0.0 17 C dxy 0.0 0.0 0.0 0.0 0.0 1.0 18 C s 0.0 0.6 0.1 0.1 2.2 0.0 18 C pz 0.6 0.1 0.1 0.9 0.0 0.0 18 C px 0.0 0.0 0.0 0.0 0.0 1.2 18 C py 0.0 2.4 2.4 0.0 0.0 0.0 18 C dz2 0.1 2.3 3.4 0.1 0.1 0.0 18 C dyz 2.6 0.2 0.3 4.2 1.2 0.0 18 C dx2y2 0.1 0.1 2.1 0.0 5.5 0.0 18 C dxy 0.0 0.0 0.0 0.0 0.0 2.2 19 C s 0.0 0.6 0.1 0.1 2.2 0.0 19 C pz 0.6 0.1 0.1 0.9 0.0 0.0 19 C px 0.0 0.0 0.0 0.0 0.0 1.2 19 C py 0.0 2.4 2.4 0.0 0.0 0.0 19 C dz2 0.1 2.3 3.4 0.1 0.1 0.0 19 C dyz 2.6 0.2 0.3 4.2 1.2 0.0 19 C dx2y2 0.1 0.1 2.1 0.0 5.5 0.0 19 C dxy 0.0 0.0 0.0 0.0 0.0 2.2 20 H s 0.4 0.1 0.1 0.1 0.0 0.0 20 H pz 0.1 0.3 0.3 0.0 0.2 0.0 20 H py 0.5 0.2 0.1 0.2 0.0 0.0 21 H s 0.4 0.1 0.1 0.1 0.0 0.0 21 H pz 0.1 0.3 0.3 0.0 0.2 0.0 21 H py 0.5 0.2 0.1 0.2 0.0 0.0 22 C s 0.0 0.1 0.0 0.1 0.3 0.0 22 C pz 0.2 0.3 0.6 0.6 0.1 0.0 22 C px 0.0 0.0 0.0 0.0 0.0 0.1 22 C py 0.0 0.0 0.0 0.0 0.2 0.0 22 C dz2 0.6 0.6 0.1 2.1 3.0 0.0 22 C dxz 0.0 0.0 0.0 0.0 0.0 2.0 22 C dyz 0.5 2.0 3.2 1.4 0.2 0.0 22 C dx2y2 0.0 0.9 0.1 0.0 0.7 0.0 22 C dxy 0.0 0.0 0.0 0.0 0.0 1.0 23 C s 0.0 0.1 0.0 0.1 0.3 0.0 23 C pz 0.2 0.3 0.6 0.6 0.1 0.0 23 C px 0.0 0.0 0.0 0.0 0.0 0.1 23 C py 0.0 0.0 0.0 0.0 0.2 0.0 23 C dz2 0.6 0.6 0.1 2.1 3.0 0.0 23 C dxz 0.0 0.0 0.0 0.0 0.0 2.0 23 C dyz 0.5 2.0 3.2 1.4 0.2 0.0 23 C dx2y2 0.0 0.9 0.1 0.0 0.7 0.0 23 C dxy 0.0 0.0 0.0 0.0 0.0 1.0 24 C s 0.1 0.2 0.0 0.3 0.8 0.0 24 C py 0.1 0.5 0.8 0.6 0.1 0.0 24 C dz2 0.3 0.4 1.8 1.2 0.0 0.0 24 C dyz 0.0 0.3 0.5 0.0 0.1 0.0 24 C dx2y2 0.4 1.4 0.6 2.1 4.0 0.0 24 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 25 C s 0.1 0.2 0.0 0.3 0.8 0.0 25 C py 0.1 0.5 0.8 0.6 0.1 0.0 25 C dz2 0.3 0.4 1.8 1.2 0.0 0.0 25 C dyz 0.0 0.3 0.5 0.0 0.1 0.0 25 C dx2y2 0.4 1.4 0.6 2.1 4.0 0.0 25 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 26 H s 0.1 0.0 0.0 0.2 0.1 0.0 26 H pz 0.1 0.5 0.3 0.1 0.1 0.0 26 H px 0.0 0.0 0.0 0.0 0.0 0.3 26 H py 0.1 0.0 0.0 0.4 0.2 0.0 27 H s 0.1 0.0 0.0 0.2 0.1 0.0 27 H pz 0.1 0.5 0.3 0.1 0.1 0.0 27 H px 0.0 0.0 0.0 0.0 0.0 0.3 27 H py 0.1 0.0 0.0 0.4 0.2 0.0 28 H s 0.0 0.0 0.0 0.1 0.0 0.0 28 H py 0.1 0.1 0.3 0.4 0.1 0.0 29 H s 0.0 0.0 0.0 0.1 0.0 0.0 29 H py 0.1 0.1 0.3 0.4 0.1 0.0 30 C s 0.1 0.2 0.0 0.3 0.8 0.0 30 C py 0.1 0.5 0.8 0.6 0.1 0.0 30 C dz2 0.3 0.4 1.8 1.2 0.0 0.0 30 C dyz 0.0 0.3 0.5 0.0 0.1 0.0 30 C dx2y2 0.4 1.4 0.6 2.1 4.0 0.0 30 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 31 C s 0.1 0.2 0.0 0.3 0.8 0.0 31 C py 0.1 0.5 0.8 0.6 0.1 0.0 31 C dz2 0.3 0.4 1.8 1.2 0.0 0.0 31 C dyz 0.0 0.3 0.5 0.0 0.1 0.0 31 C dx2y2 0.4 1.4 0.6 2.1 4.0 0.0 31 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 32 H s 0.1 0.0 0.0 0.2 0.1 0.0 32 H pz 0.1 0.5 0.3 0.1 0.1 0.0 32 H px 0.0 0.0 0.0 0.0 0.0 0.3 32 H py 0.1 0.0 0.0 0.4 0.2 0.0 33 H s 0.1 0.0 0.0 0.2 0.1 0.0 33 H pz 0.1 0.5 0.3 0.1 0.1 0.0 33 H px 0.0 0.0 0.0 0.0 0.0 0.3 33 H py 0.1 0.0 0.0 0.4 0.2 0.0 34 H s 0.0 0.0 0.0 0.1 0.0 0.0 34 H py 0.1 0.1 0.3 0.4 0.1 0.0 35 H s 0.0 0.0 0.0 0.1 0.0 0.0 35 H py 0.1 0.1 0.3 0.4 0.1 0.0 246 247 248 249 250 251 1.81473 1.82353 1.82709 1.83036 1.83786 1.84565 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.2 0.3 0 C pz 0.0 0.0 0.0 0.0 1.0 0.4 0 C px 1.4 0.9 1.4 1.2 0.0 0.0 0 C py 0.0 0.0 0.0 0.0 0.2 0.0 0 C dz2 0.0 0.0 0.0 0.0 0.7 0.0 0 C dxz 0.0 0.0 0.2 0.3 0.0 0.0 0 C dyz 0.0 0.0 0.0 0.0 0.3 3.2 0 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.4 0 C dxy 0.0 4.5 1.0 0.8 0.0 0.0 1 C s 0.0 0.0 0.0 0.0 0.2 0.3 1 C pz 0.0 0.0 0.0 0.0 1.0 0.4 1 C px 1.4 0.9 1.4 1.2 0.0 0.0 1 C py 0.0 0.0 0.0 0.0 0.2 0.0 1 C dz2 0.0 0.0 0.0 0.0 0.7 0.0 1 C dxz 0.0 0.0 0.2 0.3 0.0 0.0 1 C dyz 0.0 0.0 0.0 0.0 0.3 3.2 1 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.4 1 C dxy 0.0 4.5 1.0 0.8 0.0 0.0 2 C s 0.0 0.0 0.0 0.0 0.0 0.9 2 C pz 0.0 0.0 0.0 0.0 0.6 0.0 2 C px 0.9 1.2 0.9 0.0 0.0 0.0 2 C py 0.0 0.0 0.0 0.0 0.0 0.4 2 C dz2 0.0 0.0 0.0 0.0 0.0 5.2 2 C dxz 0.0 0.0 0.0 7.7 0.0 0.0 2 C dyz 0.0 0.0 0.0 0.0 2.4 0.0 2 C dxy 8.3 7.5 6.3 0.0 0.0 0.0 3 C s 0.0 0.0 0.0 0.0 0.2 0.3 3 C pz 0.0 0.0 0.0 0.0 1.0 0.4 3 C px 1.4 0.9 1.4 1.2 0.0 0.0 3 C py 0.0 0.0 0.0 0.0 0.2 0.0 3 C dz2 0.0 0.0 0.0 0.0 0.7 0.0 3 C dxz 0.0 0.0 0.2 0.3 0.0 0.0 3 C dyz 0.0 0.0 0.0 0.0 0.3 3.2 3 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.4 3 C dxy 0.0 4.5 1.0 0.8 0.0 0.0 4 C s 0.0 0.0 0.0 0.0 0.2 0.3 4 C pz 0.0 0.0 0.0 0.0 1.0 0.4 4 C px 1.4 0.9 1.4 1.2 0.0 0.0 4 C py 0.0 0.0 0.0 0.0 0.2 0.0 4 C dz2 0.0 0.0 0.0 0.0 0.7 0.0 4 C dxz 0.0 0.0 0.2 0.3 0.0 0.0 4 C dyz 0.0 0.0 0.0 0.0 0.3 3.2 4 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.4 4 C dxy 0.0 4.5 1.0 0.8 0.0 0.0 5 C s 0.0 0.0 0.0 0.0 0.0 0.9 5 C pz 0.0 0.0 0.0 0.0 0.6 0.0 5 C px 0.9 1.2 0.9 0.0 0.0 0.0 5 C py 0.0 0.0 0.0 0.0 0.0 0.4 5 C dz2 0.0 0.0 0.0 0.0 0.0 5.2 5 C dxz 0.0 0.0 0.0 7.7 0.0 0.0 5 C dyz 0.0 0.0 0.0 0.0 2.4 0.0 5 C dxy 8.3 7.5 6.3 0.0 0.0 0.0 6 C s 0.0 0.0 0.0 0.0 0.2 0.7 6 C pz 0.0 0.0 0.0 0.0 0.1 0.0 6 C px 0.9 0.8 0.0 0.9 0.0 0.0 6 C py 0.0 0.0 0.0 0.0 0.1 0.2 6 C dz2 0.0 0.0 0.0 0.0 0.3 1.8 6 C dxz 0.0 0.2 8.5 0.1 0.0 0.0 6 C dyz 0.0 0.0 0.0 0.0 0.5 0.3 6 C dx2y2 0.0 0.0 0.0 0.0 1.5 0.3 6 C dxy 7.7 5.3 0.0 6.8 0.0 0.0 7 C s 0.0 0.0 0.0 0.0 0.2 0.7 7 C pz 0.0 0.0 0.0 0.0 0.1 0.0 7 C px 0.9 0.8 0.0 0.9 0.0 0.0 7 C py 0.0 0.0 0.0 0.0 0.1 0.2 7 C dz2 0.0 0.0 0.0 0.0 0.3 1.8 7 C dxz 0.0 0.2 8.5 0.1 0.0 0.0 7 C dyz 0.0 0.0 0.0 0.0 0.5 0.3 7 C dx2y2 0.0 0.0 0.0 0.0 1.5 0.3 7 C dxy 7.7 5.3 0.0 6.8 0.0 0.0 8 H s 0.0 0.0 0.0 0.0 0.0 0.3 8 H pz 0.0 0.0 0.0 0.0 2.1 0.0 8 H px 2.1 2.4 2.3 0.0 0.0 0.0 8 H py 0.0 0.0 0.0 0.0 0.0 0.4 9 C s 0.0 0.0 0.0 0.0 0.2 0.7 9 C pz 0.0 0.0 0.0 0.0 0.1 0.0 9 C px 0.9 0.8 0.0 0.9 0.0 0.0 9 C py 0.0 0.0 0.0 0.0 0.1 0.2 9 C dz2 0.0 0.0 0.0 0.0 0.3 1.8 9 C dxz 0.0 0.2 8.5 0.1 0.0 0.0 9 C dyz 0.0 0.0 0.0 0.0 0.5 0.3 9 C dx2y2 0.0 0.0 0.0 0.0 1.5 0.3 9 C dxy 7.7 5.3 0.0 6.8 0.0 0.0 10 C s 0.0 0.0 0.0 0.0 0.2 0.7 10 C pz 0.0 0.0 0.0 0.0 0.1 0.0 10 C px 0.9 0.8 0.0 0.9 0.0 0.0 10 C py 0.0 0.0 0.0 0.0 0.1 0.2 10 C dz2 0.0 0.0 0.0 0.0 0.3 1.8 10 C dxz 0.0 0.2 8.5 0.1 0.0 0.0 10 C dyz 0.0 0.0 0.0 0.0 0.5 0.3 10 C dx2y2 0.0 0.0 0.0 0.0 1.5 0.3 10 C dxy 7.7 5.3 0.0 6.8 0.0 0.0 11 H s 0.0 0.0 0.0 0.0 0.0 0.3 11 H pz 0.0 0.0 0.0 0.0 2.1 0.0 11 H px 2.1 2.4 2.3 0.0 0.0 0.0 11 H py 0.0 0.0 0.0 0.0 0.0 0.4 12 C s 0.0 0.0 0.0 0.0 0.1 0.1 12 C pz 0.0 0.0 0.0 0.0 0.8 0.4 12 C px 1.4 0.4 1.5 1.7 0.0 0.0 12 C py 0.0 0.0 0.0 0.0 0.4 0.6 12 C dz2 0.0 0.0 0.0 0.0 0.5 1.3 12 C dxz 0.1 0.3 0.1 0.0 0.0 0.0 12 C dyz 0.0 0.0 0.0 0.0 0.4 1.0 12 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 12 C dxy 0.1 1.9 2.7 0.4 0.0 0.0 13 C s 0.0 0.0 0.0 0.0 0.1 0.1 13 C pz 0.0 0.0 0.0 0.0 0.8 0.4 13 C px 1.4 0.4 1.5 1.7 0.0 0.0 13 C py 0.0 0.0 0.0 0.0 0.4 0.6 13 C dz2 0.0 0.0 0.0 0.0 0.5 1.3 13 C dxz 0.1 0.3 0.1 0.0 0.0 0.0 13 C dyz 0.0 0.0 0.0 0.0 0.4 1.0 13 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 13 C dxy 0.1 1.9 2.7 0.4 0.0 0.0 14 H pz 0.0 0.0 0.0 0.0 0.7 0.3 14 H px 2.1 1.7 0.0 2.3 0.0 0.0 14 H py 0.0 0.0 0.0 0.0 0.1 0.0 15 H pz 0.0 0.0 0.0 0.0 0.7 0.3 15 H px 2.1 1.7 0.0 2.3 0.0 0.0 15 H py 0.0 0.0 0.0 0.0 0.1 0.0 16 C s 0.0 0.0 0.0 0.0 0.0 0.3 16 C pz 0.0 0.0 0.0 0.0 0.1 0.3 16 C px 0.2 0.2 0.2 0.2 0.0 0.0 16 C py 0.0 0.0 0.0 0.0 0.0 0.2 16 C dz2 0.0 0.0 0.0 0.0 0.8 1.3 16 C dxz 2.8 0.5 2.6 3.4 0.0 0.0 16 C dyz 0.0 0.0 0.0 0.0 0.0 1.0 16 C dx2y2 0.0 0.0 0.0 0.0 2.5 0.3 16 C dxy 1.7 1.4 1.2 1.9 0.0 0.0 17 C s 0.0 0.0 0.0 0.0 0.0 0.3 17 C pz 0.0 0.0 0.0 0.0 0.1 0.3 17 C px 0.2 0.2 0.2 0.2 0.0 0.0 17 C py 0.0 0.0 0.0 0.0 0.0 0.2 17 C dz2 0.0 0.0 0.0 0.0 0.8 1.3 17 C dxz 2.8 0.5 2.6 3.4 0.0 0.0 17 C dyz 0.0 0.0 0.0 0.0 0.0 1.0 17 C dx2y2 0.0 0.0 0.0 0.0 2.5 0.3 17 C dxy 1.7 1.4 1.2 1.9 0.0 0.0 18 C s 0.0 0.0 0.0 0.0 0.1 0.1 18 C pz 0.0 0.0 0.0 0.0 0.8 0.4 18 C px 1.4 0.4 1.5 1.7 0.0 0.0 18 C py 0.0 0.0 0.0 0.0 0.4 0.6 18 C dz2 0.0 0.0 0.0 0.0 0.5 1.3 18 C dxz 0.1 0.3 0.1 0.0 0.0 0.0 18 C dyz 0.0 0.0 0.0 0.0 0.4 1.0 18 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 18 C dxy 0.1 1.9 2.7 0.4 0.0 0.0 19 C s 0.0 0.0 0.0 0.0 0.1 0.1 19 C pz 0.0 0.0 0.0 0.0 0.8 0.4 19 C px 1.4 0.4 1.5 1.7 0.0 0.0 19 C py 0.0 0.0 0.0 0.0 0.4 0.6 19 C dz2 0.0 0.0 0.0 0.0 0.5 1.3 19 C dxz 0.1 0.3 0.1 0.0 0.0 0.0 19 C dyz 0.0 0.0 0.0 0.0 0.4 1.0 19 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 19 C dxy 0.1 1.9 2.7 0.4 0.0 0.0 20 H pz 0.0 0.0 0.0 0.0 0.7 0.3 20 H px 2.1 1.7 0.0 2.3 0.0 0.0 20 H py 0.0 0.0 0.0 0.0 0.1 0.0 21 H pz 0.0 0.0 0.0 0.0 0.7 0.3 21 H px 2.1 1.7 0.0 2.3 0.0 0.0 21 H py 0.0 0.0 0.0 0.0 0.1 0.0 22 C s 0.0 0.0 0.0 0.0 0.0 0.3 22 C pz 0.0 0.0 0.0 0.0 0.1 0.3 22 C px 0.2 0.2 0.2 0.2 0.0 0.0 22 C py 0.0 0.0 0.0 0.0 0.0 0.2 22 C dz2 0.0 0.0 0.0 0.0 0.8 1.3 22 C dxz 2.8 0.5 2.6 3.4 0.0 0.0 22 C dyz 0.0 0.0 0.0 0.0 0.0 1.0 22 C dx2y2 0.0 0.0 0.0 0.0 2.5 0.3 22 C dxy 1.7 1.4 1.2 1.9 0.0 0.0 23 C s 0.0 0.0 0.0 0.0 0.0 0.3 23 C pz 0.0 0.0 0.0 0.0 0.1 0.3 23 C px 0.2 0.2 0.2 0.2 0.0 0.0 23 C py 0.0 0.0 0.0 0.0 0.0 0.2 23 C dz2 0.0 0.0 0.0 0.0 0.8 1.3 23 C dxz 2.8 0.5 2.6 3.4 0.0 0.0 23 C dyz 0.0 0.0 0.0 0.0 0.0 1.0 23 C dx2y2 0.0 0.0 0.0 0.0 2.5 0.3 23 C dxy 1.7 1.4 1.2 1.9 0.0 0.0 24 C pz 0.0 0.0 0.0 0.0 0.2 0.4 24 C py 0.0 0.0 0.0 0.0 0.1 0.1 24 C dz2 0.0 0.0 0.0 0.0 2.3 0.1 24 C dxz 0.1 0.4 0.0 0.1 0.0 0.0 24 C dyz 0.0 0.0 0.0 0.0 3.0 3.5 24 C dxy 0.4 0.1 0.5 0.6 0.0 0.0 25 C pz 0.0 0.0 0.0 0.0 0.2 0.4 25 C py 0.0 0.0 0.0 0.0 0.1 0.1 25 C dz2 0.0 0.0 0.0 0.0 2.3 0.1 25 C dxz 0.1 0.4 0.0 0.1 0.0 0.0 25 C dyz 0.0 0.0 0.0 0.0 3.0 3.5 25 C dxy 0.4 0.1 0.5 0.6 0.0 0.0 26 H s 0.0 0.0 0.0 0.0 0.6 0.3 26 H pz 0.0 0.0 0.0 0.0 0.0 0.1 26 H px 0.4 0.5 0.4 0.5 0.0 0.0 26 H py 0.0 0.0 0.0 0.0 1.1 0.4 27 H s 0.0 0.0 0.0 0.0 0.6 0.3 27 H pz 0.0 0.0 0.0 0.0 0.0 0.1 27 H px 0.4 0.5 0.4 0.5 0.0 0.0 27 H py 0.0 0.0 0.0 0.0 1.1 0.4 28 H s 0.0 0.0 0.0 0.0 1.3 0.4 28 H pz 0.0 0.0 0.0 0.0 1.5 1.0 28 H px 0.0 0.2 0.0 0.0 0.0 0.0 28 H py 0.0 0.0 0.0 0.0 0.5 0.0 29 H s 0.0 0.0 0.0 0.0 1.3 0.4 29 H pz 0.0 0.0 0.0 0.0 1.5 1.0 29 H px 0.0 0.2 0.0 0.0 0.0 0.0 29 H py 0.0 0.0 0.0 0.0 0.5 0.0 30 C pz 0.0 0.0 0.0 0.0 0.2 0.4 30 C py 0.0 0.0 0.0 0.0 0.1 0.1 30 C dz2 0.0 0.0 0.0 0.0 2.3 0.1 30 C dxz 0.1 0.4 0.0 0.1 0.0 0.0 30 C dyz 0.0 0.0 0.0 0.0 3.0 3.5 30 C dxy 0.4 0.1 0.5 0.6 0.0 0.0 31 C pz 0.0 0.0 0.0 0.0 0.2 0.4 31 C py 0.0 0.0 0.0 0.0 0.1 0.1 31 C dz2 0.0 0.0 0.0 0.0 2.3 0.1 31 C dxz 0.1 0.4 0.0 0.1 0.0 0.0 31 C dyz 0.0 0.0 0.0 0.0 3.0 3.5 31 C dxy 0.4 0.1 0.5 0.6 0.0 0.0 32 H s 0.0 0.0 0.0 0.0 0.6 0.3 32 H pz 0.0 0.0 0.0 0.0 0.0 0.1 32 H px 0.4 0.5 0.4 0.5 0.0 0.0 32 H py 0.0 0.0 0.0 0.0 1.1 0.4 33 H s 0.0 0.0 0.0 0.0 0.6 0.3 33 H pz 0.0 0.0 0.0 0.0 0.0 0.1 33 H px 0.4 0.5 0.4 0.5 0.0 0.0 33 H py 0.0 0.0 0.0 0.0 1.1 0.4 34 H s 0.0 0.0 0.0 0.0 1.3 0.4 34 H pz 0.0 0.0 0.0 0.0 1.5 1.0 34 H px 0.0 0.2 0.0 0.0 0.0 0.0 34 H py 0.0 0.0 0.0 0.0 0.5 0.0 35 H s 0.0 0.0 0.0 0.0 1.3 0.4 35 H pz 0.0 0.0 0.0 0.0 1.5 1.0 35 H px 0.0 0.2 0.0 0.0 0.0 0.0 35 H py 0.0 0.0 0.0 0.0 0.5 0.0 252 253 254 255 256 257 1.86829 1.86990 1.87738 1.87742 1.87952 1.89474 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 1.2 0.0 0.1 1.4 0.3 0 C pz 0.3 0.2 0.0 0.1 0.1 0.4 0 C px 0.0 0.0 0.2 0.0 0.0 0.0 0 C py 0.1 0.1 0.0 0.4 0.1 0.2 0 C dz2 0.0 0.6 0.0 0.8 0.7 1.7 0 C dxz 0.0 0.0 1.4 0.0 0.0 0.0 0 C dyz 1.9 0.7 0.0 0.9 0.3 1.9 0 C dx2y2 0.0 0.0 0.0 1.0 0.0 0.2 0 C dxy 0.0 0.0 1.3 0.0 0.0 0.0 1 C s 0.0 1.2 0.0 0.1 1.4 0.3 1 C pz 0.3 0.2 0.0 0.1 0.1 0.4 1 C px 0.0 0.0 0.2 0.0 0.0 0.0 1 C py 0.1 0.1 0.0 0.4 0.1 0.2 1 C dz2 0.0 0.6 0.0 0.8 0.7 1.7 1 C dxz 0.0 0.0 1.4 0.0 0.0 0.0 1 C dyz 1.9 0.7 0.0 0.9 0.3 1.9 1 C dx2y2 0.0 0.0 0.0 1.0 0.0 0.2 1 C dxy 0.0 0.0 1.3 0.0 0.0 0.0 2 C s 0.6 0.0 0.0 0.7 0.2 0.0 2 C pz 0.0 0.2 0.0 0.0 0.0 0.2 2 C py 1.0 0.0 0.0 0.2 0.1 0.0 2 C dz2 0.5 0.0 0.0 0.4 0.0 0.0 2 C dxz 0.0 0.0 1.5 0.0 0.0 0.0 2 C dyz 0.0 2.7 0.0 0.0 0.0 0.0 2 C dx2y2 3.2 0.0 0.0 0.7 5.0 0.0 3 C s 0.0 1.2 0.0 0.1 1.4 0.3 3 C pz 0.3 0.2 0.0 0.1 0.1 0.4 3 C px 0.0 0.0 0.2 0.0 0.0 0.0 3 C py 0.1 0.1 0.0 0.4 0.1 0.2 3 C dz2 0.0 0.6 0.0 0.8 0.7 1.7 3 C dxz 0.0 0.0 1.4 0.0 0.0 0.0 3 C dyz 1.9 0.7 0.0 0.9 0.3 1.9 3 C dx2y2 0.0 0.0 0.0 1.0 0.0 0.2 3 C dxy 0.0 0.0 1.3 0.0 0.0 0.0 4 C s 0.0 1.2 0.0 0.1 1.4 0.3 4 C pz 0.3 0.2 0.0 0.1 0.1 0.4 4 C px 0.0 0.0 0.2 0.0 0.0 0.0 4 C py 0.1 0.1 0.0 0.4 0.1 0.2 4 C dz2 0.0 0.6 0.0 0.8 0.7 1.7 4 C dxz 0.0 0.0 1.4 0.0 0.0 0.0 4 C dyz 1.9 0.7 0.0 0.9 0.3 1.9 4 C dx2y2 0.0 0.0 0.0 1.0 0.0 0.2 4 C dxy 0.0 0.0 1.3 0.0 0.0 0.0 5 C s 0.6 0.0 0.0 0.7 0.2 0.0 5 C pz 0.0 0.2 0.0 0.0 0.0 0.2 5 C py 1.0 0.0 0.0 0.2 0.1 0.0 5 C dz2 0.5 0.0 0.0 0.4 0.0 0.0 5 C dxz 0.0 0.0 1.5 0.0 0.0 0.0 5 C dyz 0.0 2.7 0.0 0.0 0.0 0.0 5 C dx2y2 3.2 0.0 0.0 0.7 5.0 0.0 6 C s 0.4 0.3 0.0 0.2 0.1 0.6 6 C pz 0.0 0.0 0.0 0.1 0.2 0.4 6 C px 0.0 0.0 0.8 0.0 0.0 0.0 6 C py 0.9 0.4 0.0 0.1 0.0 0.3 6 C dz2 0.6 0.1 0.0 1.5 0.0 1.4 6 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 6 C dyz 0.4 0.0 0.0 0.3 2.4 0.8 6 C dx2y2 3.2 6.0 0.0 0.3 0.4 0.0 6 C dxy 0.0 0.0 4.4 0.0 0.0 0.0 7 C s 0.4 0.3 0.0 0.2 0.1 0.6 7 C pz 0.0 0.0 0.0 0.1 0.2 0.4 7 C px 0.0 0.0 0.8 0.0 0.0 0.0 7 C py 0.9 0.4 0.0 0.1 0.0 0.3 7 C dz2 0.6 0.1 0.0 1.5 0.0 1.4 7 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 7 C dyz 0.4 0.0 0.0 0.3 2.4 0.8 7 C dx2y2 3.2 6.0 0.0 0.3 0.4 0.0 7 C dxy 0.0 0.0 4.4 0.0 0.0 0.0 8 H s 2.7 0.0 0.0 0.0 1.1 0.0 8 H pz 0.0 2.7 0.0 0.0 0.0 0.0 8 H py 1.2 0.0 0.0 0.1 1.3 0.0 9 C s 0.4 0.3 0.0 0.2 0.1 0.6 9 C pz 0.0 0.0 0.0 0.1 0.2 0.4 9 C px 0.0 0.0 0.8 0.0 0.0 0.0 9 C py 0.9 0.4 0.0 0.1 0.0 0.3 9 C dz2 0.6 0.1 0.0 1.5 0.0 1.4 9 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 9 C dyz 0.4 0.0 0.0 0.3 2.4 0.8 9 C dx2y2 3.2 6.0 0.0 0.3 0.4 0.0 9 C dxy 0.0 0.0 4.4 0.0 0.0 0.0 10 C s 0.4 0.3 0.0 0.2 0.1 0.6 10 C pz 0.0 0.0 0.0 0.1 0.2 0.4 10 C px 0.0 0.0 0.8 0.0 0.0 0.0 10 C py 0.9 0.4 0.0 0.1 0.0 0.3 10 C dz2 0.6 0.1 0.0 1.5 0.0 1.4 10 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 10 C dyz 0.4 0.0 0.0 0.3 2.4 0.8 10 C dx2y2 3.2 6.0 0.0 0.3 0.4 0.0 10 C dxy 0.0 0.0 4.4 0.0 0.0 0.0 11 H s 2.7 0.0 0.0 0.0 1.1 0.0 11 H pz 0.0 2.7 0.0 0.0 0.0 0.0 11 H py 1.2 0.0 0.0 0.1 1.3 0.0 12 C s 0.8 1.1 0.0 0.6 0.7 0.0 12 C pz 0.1 0.1 0.0 0.0 0.5 0.2 12 C px 0.0 0.0 0.8 0.0 0.0 0.0 12 C py 0.1 0.0 0.0 0.0 0.1 0.0 12 C dz2 0.6 0.4 0.0 0.2 0.3 0.1 12 C dyz 1.2 1.3 0.0 1.1 0.6 0.8 12 C dx2y2 0.0 0.0 0.0 0.6 0.0 0.1 12 C dxy 0.0 0.0 4.2 0.0 0.0 0.0 13 C s 0.8 1.1 0.0 0.6 0.7 0.0 13 C pz 0.1 0.1 0.0 0.0 0.5 0.2 13 C px 0.0 0.0 0.8 0.0 0.0 0.0 13 C py 0.1 0.0 0.0 0.0 0.1 0.0 13 C dz2 0.6 0.4 0.0 0.2 0.3 0.1 13 C dyz 1.2 1.3 0.0 1.1 0.6 0.8 13 C dx2y2 0.0 0.0 0.0 0.6 0.0 0.1 13 C dxy 0.0 0.0 4.2 0.0 0.0 0.0 14 H s 2.5 2.3 0.0 0.3 0.2 0.1 14 H pz 0.5 0.1 0.0 0.0 1.9 0.4 14 H px 0.0 0.0 1.9 0.0 0.0 0.0 14 H py 1.3 1.8 0.0 0.6 0.1 0.1 15 H s 2.5 2.3 0.0 0.3 0.2 0.1 15 H pz 0.5 0.1 0.0 0.0 1.9 0.4 15 H px 0.0 0.0 1.9 0.0 0.0 0.0 15 H py 1.3 1.8 0.0 0.6 0.1 0.1 16 C s 0.2 0.1 0.0 0.0 0.7 1.4 16 C pz 0.1 0.1 0.0 0.2 0.0 0.4 16 C px 0.0 0.0 0.7 0.0 0.0 0.0 16 C py 0.5 0.2 0.0 0.0 0.5 0.6 16 C dz2 0.7 0.4 0.0 0.3 0.0 1.2 16 C dxz 0.0 0.0 0.8 0.0 0.0 0.0 16 C dyz 1.2 1.7 0.0 0.1 0.0 1.5 16 C dx2y2 0.1 0.2 0.0 1.1 4.1 0.9 16 C dxy 0.0 0.0 3.4 0.0 0.0 0.0 17 C s 0.2 0.1 0.0 0.0 0.7 1.4 17 C pz 0.1 0.1 0.0 0.2 0.0 0.4 17 C px 0.0 0.0 0.7 0.0 0.0 0.0 17 C py 0.5 0.2 0.0 0.0 0.5 0.6 17 C dz2 0.7 0.4 0.0 0.3 0.0 1.2 17 C dxz 0.0 0.0 0.8 0.0 0.0 0.0 17 C dyz 1.2 1.7 0.0 0.1 0.0 1.5 17 C dx2y2 0.1 0.2 0.0 1.1 4.1 0.9 17 C dxy 0.0 0.0 3.4 0.0 0.0 0.0 18 C s 0.8 1.1 0.0 0.6 0.7 0.0 18 C pz 0.1 0.1 0.0 0.0 0.5 0.2 18 C px 0.0 0.0 0.8 0.0 0.0 0.0 18 C py 0.1 0.0 0.0 0.0 0.1 0.0 18 C dz2 0.6 0.4 0.0 0.2 0.3 0.1 18 C dyz 1.2 1.3 0.0 1.1 0.6 0.8 18 C dx2y2 0.0 0.0 0.0 0.6 0.0 0.1 18 C dxy 0.0 0.0 4.2 0.0 0.0 0.0 19 C s 0.8 1.1 0.0 0.6 0.7 0.0 19 C pz 0.1 0.1 0.0 0.0 0.5 0.2 19 C px 0.0 0.0 0.8 0.0 0.0 0.0 19 C py 0.1 0.0 0.0 0.0 0.1 0.0 19 C dz2 0.6 0.4 0.0 0.2 0.3 0.1 19 C dyz 1.2 1.3 0.0 1.1 0.6 0.8 19 C dx2y2 0.0 0.0 0.0 0.6 0.0 0.1 19 C dxy 0.0 0.0 4.2 0.0 0.0 0.0 20 H s 2.5 2.3 0.0 0.3 0.2 0.1 20 H pz 0.5 0.1 0.0 0.0 1.9 0.4 20 H px 0.0 0.0 1.9 0.0 0.0 0.0 20 H py 1.3 1.8 0.0 0.6 0.1 0.1 21 H s 2.5 2.3 0.0 0.3 0.2 0.1 21 H pz 0.5 0.1 0.0 0.0 1.9 0.4 21 H px 0.0 0.0 1.9 0.0 0.0 0.0 21 H py 1.3 1.8 0.0 0.6 0.1 0.1 22 C s 0.2 0.1 0.0 0.0 0.7 1.4 22 C pz 0.1 0.1 0.0 0.2 0.0 0.4 22 C px 0.0 0.0 0.7 0.0 0.0 0.0 22 C py 0.5 0.2 0.0 0.0 0.5 0.6 22 C dz2 0.7 0.4 0.0 0.3 0.0 1.2 22 C dxz 0.0 0.0 0.8 0.0 0.0 0.0 22 C dyz 1.2 1.7 0.0 0.1 0.0 1.5 22 C dx2y2 0.1 0.2 0.0 1.1 4.1 0.9 22 C dxy 0.0 0.0 3.4 0.0 0.0 0.0 23 C s 0.2 0.1 0.0 0.0 0.7 1.4 23 C pz 0.1 0.1 0.0 0.2 0.0 0.4 23 C px 0.0 0.0 0.7 0.0 0.0 0.0 23 C py 0.5 0.2 0.0 0.0 0.5 0.6 23 C dz2 0.7 0.4 0.0 0.3 0.0 1.2 23 C dxz 0.0 0.0 0.8 0.0 0.0 0.0 23 C dyz 1.2 1.7 0.0 0.1 0.0 1.5 23 C dx2y2 0.1 0.2 0.0 1.1 4.1 0.9 23 C dxy 0.0 0.0 3.4 0.0 0.0 0.0 24 C s 0.4 0.4 0.0 0.1 1.8 0.0 24 C pz 0.0 0.1 0.0 0.1 0.4 0.4 24 C px 0.0 0.0 0.1 0.0 0.0 0.0 24 C py 0.1 0.1 0.0 0.4 0.3 0.8 24 C dz2 0.4 0.5 0.0 4.1 0.1 3.3 24 C dxz 0.0 0.0 1.5 0.0 0.0 0.0 24 C dyz 0.1 0.0 0.0 2.9 0.3 2.6 24 C dx2y2 0.1 0.0 0.0 0.0 0.3 0.1 24 C dxy 0.0 0.0 0.3 0.0 0.0 0.0 25 C s 0.4 0.4 0.0 0.1 1.8 0.0 25 C pz 0.0 0.1 0.0 0.1 0.4 0.4 25 C px 0.0 0.0 0.1 0.0 0.0 0.0 25 C py 0.1 0.1 0.0 0.4 0.3 0.8 25 C dz2 0.4 0.5 0.0 4.1 0.1 3.3 25 C dxz 0.0 0.0 1.5 0.0 0.0 0.0 25 C dyz 0.1 0.0 0.0 2.9 0.3 2.6 25 C dx2y2 0.1 0.0 0.0 0.0 0.3 0.1 25 C dxy 0.0 0.0 0.3 0.0 0.0 0.0 26 H s 0.6 0.3 0.0 0.3 1.7 0.0 26 H pz 0.7 0.9 0.0 0.1 0.0 0.3 26 H px 0.0 0.0 1.6 0.0 0.0 0.0 26 H py 0.3 0.2 0.0 0.6 1.1 0.0 27 H s 0.6 0.3 0.0 0.3 1.7 0.0 27 H pz 0.7 0.9 0.0 0.1 0.0 0.3 27 H px 0.0 0.0 1.6 0.0 0.0 0.0 27 H py 0.3 0.2 0.0 0.6 1.1 0.0 28 H s 0.0 0.0 0.0 1.7 0.1 0.0 28 H pz 0.1 0.1 0.0 1.6 0.0 0.5 28 H px 0.0 0.0 0.5 0.0 0.0 0.0 28 H py 0.1 0.1 0.0 0.9 0.1 0.8 29 H s 0.0 0.0 0.0 1.7 0.1 0.0 29 H pz 0.1 0.1 0.0 1.6 0.0 0.5 29 H px 0.0 0.0 0.5 0.0 0.0 0.0 29 H py 0.1 0.1 0.0 0.9 0.1 0.8 30 C s 0.4 0.4 0.0 0.1 1.8 0.0 30 C pz 0.0 0.1 0.0 0.1 0.4 0.4 30 C px 0.0 0.0 0.1 0.0 0.0 0.0 30 C py 0.1 0.1 0.0 0.4 0.3 0.8 30 C dz2 0.4 0.5 0.0 4.1 0.1 3.3 30 C dxz 0.0 0.0 1.5 0.0 0.0 0.0 30 C dyz 0.1 0.0 0.0 2.9 0.3 2.6 30 C dx2y2 0.1 0.0 0.0 0.0 0.3 0.1 30 C dxy 0.0 0.0 0.3 0.0 0.0 0.0 31 C s 0.4 0.4 0.0 0.1 1.8 0.0 31 C pz 0.0 0.1 0.0 0.1 0.4 0.4 31 C px 0.0 0.0 0.1 0.0 0.0 0.0 31 C py 0.1 0.1 0.0 0.4 0.3 0.8 31 C dz2 0.4 0.5 0.0 4.1 0.1 3.3 31 C dxz 0.0 0.0 1.5 0.0 0.0 0.0 31 C dyz 0.1 0.0 0.0 2.9 0.3 2.6 31 C dx2y2 0.1 0.0 0.0 0.0 0.3 0.1 31 C dxy 0.0 0.0 0.3 0.0 0.0 0.0 32 H s 0.6 0.3 0.0 0.3 1.7 0.0 32 H pz 0.7 0.9 0.0 0.1 0.0 0.3 32 H px 0.0 0.0 1.6 0.0 0.0 0.0 32 H py 0.3 0.2 0.0 0.6 1.1 0.0 33 H s 0.6 0.3 0.0 0.3 1.7 0.0 33 H pz 0.7 0.9 0.0 0.1 0.0 0.3 33 H px 0.0 0.0 1.6 0.0 0.0 0.0 33 H py 0.3 0.2 0.0 0.6 1.1 0.0 34 H s 0.0 0.0 0.0 1.7 0.1 0.0 34 H pz 0.1 0.1 0.0 1.6 0.0 0.5 34 H px 0.0 0.0 0.5 0.0 0.0 0.0 34 H py 0.1 0.1 0.0 0.9 0.1 0.8 35 H s 0.0 0.0 0.0 1.7 0.1 0.0 35 H pz 0.1 0.1 0.0 1.6 0.0 0.5 35 H px 0.0 0.0 0.5 0.0 0.0 0.0 35 H py 0.1 0.1 0.0 0.9 0.1 0.8 258 259 260 261 262 263 1.89731 1.90327 1.92695 1.93126 1.94469 1.94497 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.5 0.1 0.2 0.9 0.3 0.7 0 C pz 0.4 0.1 0.7 0.5 0.9 0.3 0 C py 0.4 0.2 0.1 0.4 0.1 0.0 0 C dz2 3.1 0.1 1.0 0.2 1.0 0.0 0 C dyz 0.1 0.1 0.2 0.1 0.0 0.0 0 C dx2y2 0.8 0.1 0.4 0.2 1.1 0.0 1 C s 0.5 0.1 0.2 0.9 0.3 0.7 1 C pz 0.4 0.1 0.7 0.5 0.9 0.3 1 C py 0.4 0.2 0.1 0.4 0.1 0.0 1 C dz2 3.1 0.1 1.0 0.2 1.0 0.0 1 C dyz 0.1 0.1 0.2 0.1 0.0 0.0 1 C dx2y2 0.8 0.1 0.4 0.2 1.1 0.0 2 C s 1.5 0.0 0.0 0.4 1.2 0.0 2 C pz 0.0 0.0 1.0 0.0 0.0 0.2 2 C py 0.5 0.0 0.0 0.3 0.4 0.0 2 C dz2 0.5 0.0 0.0 0.0 0.1 0.0 2 C dyz 0.0 0.0 2.0 0.0 0.0 0.5 2 C dx2y2 3.4 0.0 0.0 4.9 2.5 0.0 3 C s 0.5 0.1 0.2 0.9 0.3 0.7 3 C pz 0.4 0.1 0.7 0.5 0.9 0.3 3 C py 0.4 0.2 0.1 0.4 0.1 0.0 3 C dz2 3.1 0.1 1.0 0.2 1.0 0.0 3 C dyz 0.1 0.1 0.2 0.1 0.0 0.0 3 C dx2y2 0.8 0.1 0.4 0.2 1.1 0.0 4 C s 0.5 0.1 0.2 0.9 0.3 0.7 4 C pz 0.4 0.1 0.7 0.5 0.9 0.3 4 C py 0.4 0.2 0.1 0.4 0.1 0.0 4 C dz2 3.1 0.1 1.0 0.2 1.0 0.0 4 C dyz 0.1 0.1 0.2 0.1 0.0 0.0 4 C dx2y2 0.8 0.1 0.4 0.2 1.1 0.0 5 C s 1.5 0.0 0.0 0.4 1.2 0.0 5 C pz 0.0 0.0 1.0 0.0 0.0 0.2 5 C py 0.5 0.0 0.0 0.3 0.4 0.0 5 C dz2 0.5 0.0 0.0 0.0 0.1 0.0 5 C dyz 0.0 0.0 2.0 0.0 0.0 0.5 5 C dx2y2 3.4 0.0 0.0 4.9 2.5 0.0 6 C s 0.2 0.0 1.0 0.2 2.9 0.5 6 C pz 0.2 0.1 0.7 0.1 0.0 0.2 6 C py 0.1 0.0 0.3 0.0 0.8 0.1 6 C dz2 0.0 0.1 0.4 0.4 0.6 1.3 6 C dyz 1.3 1.3 0.6 0.1 0.0 0.0 6 C dx2y2 0.4 0.2 0.9 0.5 1.0 0.9 7 C s 0.2 0.0 1.0 0.2 2.9 0.5 7 C pz 0.2 0.1 0.7 0.1 0.0 0.2 7 C py 0.1 0.0 0.3 0.0 0.8 0.1 7 C dz2 0.0 0.1 0.4 0.4 0.6 1.3 7 C dyz 1.3 1.3 0.6 0.1 0.0 0.0 7 C dx2y2 0.4 0.2 0.9 0.5 1.0 0.9 8 H s 0.2 0.0 0.0 2.0 0.4 0.0 8 H pz 0.0 0.1 1.1 0.0 0.0 0.4 8 H py 0.3 0.0 0.0 1.3 0.2 0.0 9 C s 0.2 0.0 1.0 0.2 2.9 0.5 9 C pz 0.2 0.1 0.7 0.1 0.0 0.2 9 C py 0.1 0.0 0.3 0.0 0.8 0.1 9 C dz2 0.0 0.1 0.4 0.4 0.6 1.3 9 C dyz 1.3 1.3 0.6 0.1 0.0 0.0 9 C dx2y2 0.4 0.2 0.9 0.5 1.0 0.9 10 C s 0.2 0.0 1.0 0.2 2.9 0.5 10 C pz 0.2 0.1 0.7 0.1 0.0 0.2 10 C py 0.1 0.0 0.3 0.0 0.8 0.1 10 C dz2 0.0 0.1 0.4 0.4 0.6 1.3 10 C dyz 1.3 1.3 0.6 0.1 0.0 0.0 10 C dx2y2 0.4 0.2 0.9 0.5 1.0 0.9 11 H s 0.2 0.0 0.0 2.0 0.4 0.0 11 H pz 0.0 0.1 1.1 0.0 0.0 0.4 11 H py 0.3 0.0 0.0 1.3 0.2 0.0 12 C s 0.3 2.4 0.2 1.5 1.1 0.0 12 C pz 1.0 0.7 0.1 2.4 0.1 3.9 12 C py 0.0 0.1 0.2 0.2 0.4 0.1 12 C dz2 0.3 0.8 1.7 0.1 2.6 0.1 12 C dyz 0.3 0.2 2.4 0.4 0.0 1.1 12 C dx2y2 1.0 0.2 0.2 0.5 1.8 0.1 13 C s 0.3 2.4 0.2 1.5 1.1 0.0 13 C pz 1.0 0.7 0.1 2.4 0.1 3.9 13 C py 0.0 0.1 0.2 0.2 0.4 0.1 13 C dz2 0.3 0.8 1.7 0.1 2.6 0.1 13 C dyz 0.3 0.2 2.4 0.4 0.0 1.1 13 C dx2y2 1.0 0.2 0.2 0.5 1.8 0.1 14 H s 0.0 0.0 0.0 0.1 0.0 0.1 14 H pz 1.8 0.9 0.1 0.1 0.0 0.0 14 H py 0.1 0.2 0.0 0.5 0.4 0.0 15 H s 0.0 0.0 0.0 0.1 0.0 0.1 15 H pz 1.8 0.9 0.1 0.1 0.0 0.0 15 H py 0.1 0.2 0.0 0.5 0.4 0.0 16 C s 1.0 1.0 0.0 1.6 1.7 1.7 16 C pz 0.1 0.1 0.5 0.4 0.2 0.3 16 C py 0.3 0.7 0.1 0.5 0.4 0.1 16 C dz2 0.9 0.0 0.0 1.1 0.3 3.5 16 C dyz 0.7 0.6 0.0 1.4 0.2 0.3 16 C dx2y2 1.2 6.1 0.0 0.4 1.7 1.3 17 C s 1.0 1.0 0.0 1.6 1.7 1.7 17 C pz 0.1 0.1 0.5 0.4 0.2 0.3 17 C py 0.3 0.7 0.1 0.5 0.4 0.1 17 C dz2 0.9 0.0 0.0 1.1 0.3 3.5 17 C dyz 0.7 0.6 0.0 1.4 0.2 0.3 17 C dx2y2 1.2 6.1 0.0 0.4 1.7 1.3 18 C s 0.3 2.4 0.2 1.5 1.1 0.0 18 C pz 1.0 0.7 0.1 2.4 0.1 3.9 18 C py 0.0 0.1 0.2 0.2 0.4 0.1 18 C dz2 0.3 0.8 1.7 0.1 2.6 0.1 18 C dyz 0.3 0.2 2.4 0.4 0.0 1.1 18 C dx2y2 1.0 0.2 0.2 0.5 1.8 0.1 19 C s 0.3 2.4 0.2 1.5 1.1 0.0 19 C pz 1.0 0.7 0.1 2.4 0.1 3.9 19 C py 0.0 0.1 0.2 0.2 0.4 0.1 19 C dz2 0.3 0.8 1.7 0.1 2.6 0.1 19 C dyz 0.3 0.2 2.4 0.4 0.0 1.1 19 C dx2y2 1.0 0.2 0.2 0.5 1.8 0.1 20 H s 0.0 0.0 0.0 0.1 0.0 0.1 20 H pz 1.8 0.9 0.1 0.1 0.0 0.0 20 H py 0.1 0.2 0.0 0.5 0.4 0.0 21 H s 0.0 0.0 0.0 0.1 0.0 0.1 21 H pz 1.8 0.9 0.1 0.1 0.0 0.0 21 H py 0.1 0.2 0.0 0.5 0.4 0.0 22 C s 1.0 1.0 0.0 1.6 1.7 1.7 22 C pz 0.1 0.1 0.5 0.4 0.2 0.3 22 C py 0.3 0.7 0.1 0.5 0.4 0.1 22 C dz2 0.9 0.0 0.0 1.1 0.3 3.5 22 C dyz 0.7 0.6 0.0 1.4 0.2 0.3 22 C dx2y2 1.2 6.1 0.0 0.4 1.7 1.3 23 C s 1.0 1.0 0.0 1.6 1.7 1.7 23 C pz 0.1 0.1 0.5 0.4 0.2 0.3 23 C py 0.3 0.7 0.1 0.5 0.4 0.1 23 C dz2 0.9 0.0 0.0 1.1 0.3 3.5 23 C dyz 0.7 0.6 0.0 1.4 0.2 0.3 23 C dx2y2 1.2 6.1 0.0 0.4 1.7 1.3 24 C s 0.3 2.5 0.5 1.6 0.2 0.6 24 C pz 0.2 0.5 0.1 0.4 0.2 0.4 24 C py 0.2 0.4 0.0 0.3 0.0 0.3 24 C dz2 2.2 0.0 1.5 0.9 0.4 1.6 24 C dyz 0.4 0.5 3.9 0.0 0.3 0.4 24 C dx2y2 0.9 0.4 1.1 0.8 0.4 0.6 25 C s 0.3 2.5 0.5 1.6 0.2 0.6 25 C pz 0.2 0.5 0.1 0.4 0.2 0.4 25 C py 0.2 0.4 0.0 0.3 0.0 0.3 25 C dz2 2.2 0.0 1.5 0.9 0.4 1.6 25 C dyz 0.4 0.5 3.9 0.0 0.3 0.4 25 C dx2y2 0.9 0.4 1.1 0.8 0.4 0.6 26 H s 0.0 2.4 0.0 0.4 0.2 0.3 26 H pz 0.5 0.1 0.2 0.4 0.0 0.1 26 H py 0.0 1.5 0.0 0.0 0.5 1.4 27 H s 0.0 2.4 0.0 0.4 0.2 0.3 27 H pz 0.5 0.1 0.2 0.4 0.0 0.1 27 H py 0.0 1.5 0.0 0.0 0.5 1.4 28 H s 0.1 0.1 1.3 0.7 0.4 1.2 28 H pz 0.0 0.0 2.3 0.1 0.2 0.5 28 H py 0.3 0.0 0.1 0.2 0.1 0.5 29 H s 0.1 0.1 1.3 0.7 0.4 1.2 29 H pz 0.0 0.0 2.3 0.1 0.2 0.5 29 H py 0.3 0.0 0.1 0.2 0.1 0.5 30 C s 0.3 2.5 0.5 1.6 0.2 0.6 30 C pz 0.2 0.5 0.1 0.4 0.2 0.4 30 C py 0.2 0.4 0.0 0.3 0.0 0.3 30 C dz2 2.2 0.0 1.5 0.9 0.4 1.6 30 C dyz 0.4 0.5 3.9 0.0 0.3 0.4 30 C dx2y2 0.9 0.4 1.1 0.8 0.4 0.6 31 C s 0.3 2.5 0.5 1.6 0.2 0.6 31 C pz 0.2 0.5 0.1 0.4 0.2 0.4 31 C py 0.2 0.4 0.0 0.3 0.0 0.3 31 C dz2 2.2 0.0 1.5 0.9 0.4 1.6 31 C dyz 0.4 0.5 3.9 0.0 0.3 0.4 31 C dx2y2 0.9 0.4 1.1 0.8 0.4 0.6 32 H s 0.0 2.4 0.0 0.4 0.2 0.3 32 H pz 0.5 0.1 0.2 0.4 0.0 0.1 32 H py 0.0 1.5 0.0 0.0 0.5 1.4 33 H s 0.0 2.4 0.0 0.4 0.2 0.3 33 H pz 0.5 0.1 0.2 0.4 0.0 0.1 33 H py 0.0 1.5 0.0 0.0 0.5 1.4 34 H s 0.1 0.1 1.3 0.7 0.4 1.2 34 H pz 0.0 0.0 2.3 0.1 0.2 0.5 34 H py 0.3 0.0 0.1 0.2 0.1 0.5 35 H s 0.1 0.1 1.3 0.7 0.4 1.2 35 H pz 0.0 0.0 2.3 0.1 0.2 0.5 35 H py 0.3 0.0 0.1 0.2 0.1 0.5 264 265 266 267 268 269 1.94997 1.95112 1.95408 1.95605 1.96542 1.96623 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 1.7 0.2 4.7 1.0 0 C pz 6.1 0.0 1.6 0.0 0.8 1.1 0 C px 0.0 0.3 0.0 0.0 0.0 0.0 0 C py 0.2 0.0 0.0 0.2 0.8 0.9 0 C dz2 0.7 0.0 0.1 0.2 1.1 4.5 0 C dxz 0.0 2.1 0.0 0.0 0.0 0.0 0 C dyz 0.9 0.0 0.3 0.2 0.1 0.2 0 C dx2y2 0.1 0.0 0.2 0.4 3.1 1.0 0 C dxy 0.0 1.4 0.0 0.0 0.0 0.0 1 C s 0.0 0.0 1.7 0.2 4.7 1.0 1 C pz 6.1 0.0 1.6 0.0 0.8 1.1 1 C px 0.0 0.3 0.0 0.0 0.0 0.0 1 C py 0.2 0.0 0.0 0.2 0.8 0.9 1 C dz2 0.7 0.0 0.1 0.2 1.1 4.5 1 C dxz 0.0 2.1 0.0 0.0 0.0 0.0 1 C dyz 0.9 0.0 0.3 0.2 0.1 0.2 1 C dx2y2 0.1 0.0 0.2 0.4 3.1 1.0 1 C dxy 0.0 1.4 0.0 0.0 0.0 0.0 2 C s 2.8 0.0 0.0 0.0 3.8 0.0 2 C pz 0.0 0.0 0.4 0.0 0.0 1.8 2 C px 0.0 0.9 0.0 0.0 0.0 0.0 2 C py 0.0 0.0 0.0 0.0 1.4 0.0 2 C dz2 6.3 0.0 0.0 0.3 1.1 0.0 2 C dyz 0.0 0.0 0.5 0.0 0.0 4.5 2 C dx2y2 0.2 0.0 0.0 1.1 0.3 0.0 2 C dxy 0.0 3.4 0.0 0.0 0.0 0.0 3 C s 0.0 0.0 1.7 0.2 4.7 1.0 3 C pz 6.1 0.0 1.7 0.0 0.9 1.1 3 C px 0.0 0.3 0.0 0.0 0.0 0.0 3 C py 0.2 0.0 0.0 0.2 0.8 0.9 3 C dz2 0.7 0.0 0.1 0.2 1.1 4.5 3 C dxz 0.0 2.1 0.0 0.0 0.0 0.0 3 C dyz 0.9 0.0 0.3 0.2 0.1 0.2 3 C dx2y2 0.1 0.0 0.2 0.4 3.1 1.0 3 C dxy 0.0 1.4 0.0 0.0 0.0 0.0 4 C s 0.0 0.0 1.7 0.2 4.7 1.0 4 C pz 6.1 0.0 1.7 0.0 0.9 1.1 4 C px 0.0 0.3 0.0 0.0 0.0 0.0 4 C py 0.2 0.0 0.0 0.2 0.8 0.9 4 C dz2 0.7 0.0 0.1 0.2 1.1 4.5 4 C dxz 0.0 2.1 0.0 0.0 0.0 0.0 4 C dyz 0.9 0.0 0.3 0.2 0.1 0.2 4 C dx2y2 0.1 0.0 0.2 0.4 3.1 1.0 4 C dxy 0.0 1.4 0.0 0.0 0.0 0.0 5 C s 2.8 0.0 0.0 0.0 3.8 0.0 5 C pz 0.0 0.0 0.4 0.0 0.0 1.8 5 C px 0.0 0.9 0.0 0.0 0.0 0.0 5 C py 0.0 0.0 0.0 0.0 1.4 0.0 5 C dz2 6.3 0.0 0.0 0.3 1.1 0.0 5 C dyz 0.0 0.0 0.5 0.0 0.0 4.5 5 C dx2y2 0.2 0.0 0.0 1.1 0.3 0.0 5 C dxy 0.0 3.4 0.0 0.0 0.0 0.0 6 C s 1.0 0.0 1.7 0.4 0.8 1.5 6 C pz 0.3 0.0 0.5 0.0 0.8 0.2 6 C py 0.1 0.0 0.4 0.1 0.3 0.3 6 C dz2 2.3 0.0 1.4 0.0 0.1 0.8 6 C dxz 0.0 2.0 0.0 0.0 0.0 0.0 6 C dyz 0.0 0.0 1.2 0.1 0.1 1.7 6 C dx2y2 2.0 0.0 0.0 1.9 0.4 0.1 7 C s 1.0 0.0 1.7 0.4 0.8 1.5 7 C pz 0.3 0.0 0.5 0.0 0.8 0.2 7 C py 0.1 0.0 0.4 0.1 0.3 0.3 7 C dz2 2.3 0.0 1.4 0.0 0.1 0.8 7 C dxz 0.0 2.0 0.0 0.0 0.0 0.0 7 C dyz 0.0 0.0 1.2 0.1 0.1 1.7 7 C dx2y2 2.0 0.0 0.0 1.9 0.4 0.1 8 H s 0.1 0.0 0.0 0.3 0.5 0.0 8 H pz 0.0 0.0 0.2 0.0 0.0 1.2 8 H px 0.0 2.7 0.0 0.0 0.0 0.0 8 H py 1.3 0.0 0.0 0.6 0.0 0.0 9 C s 1.0 0.0 1.7 0.4 0.8 1.5 9 C pz 0.3 0.0 0.5 0.0 0.8 0.2 9 C py 0.1 0.0 0.4 0.1 0.3 0.3 9 C dz2 2.3 0.0 1.5 0.0 0.1 0.9 9 C dxz 0.0 2.0 0.0 0.0 0.0 0.0 9 C dyz 0.0 0.0 1.3 0.1 0.1 1.7 9 C dx2y2 2.0 0.0 0.0 1.9 0.4 0.1 10 C s 1.0 0.0 1.7 0.4 0.8 1.5 10 C pz 0.3 0.0 0.5 0.0 0.8 0.2 10 C py 0.1 0.0 0.4 0.1 0.3 0.3 10 C dz2 2.3 0.0 1.5 0.0 0.1 0.9 10 C dxz 0.0 2.0 0.0 0.0 0.0 0.0 10 C dyz 0.0 0.0 1.3 0.1 0.1 1.7 10 C dx2y2 2.0 0.0 0.0 1.9 0.4 0.1 11 H s 0.1 0.0 0.0 0.3 0.5 0.0 11 H pz 0.0 0.0 0.2 0.0 0.0 1.2 11 H px 0.0 2.7 0.0 0.0 0.0 0.0 11 H py 1.3 0.0 0.0 0.6 0.0 0.0 12 C s 1.4 0.0 2.1 0.1 0.2 1.0 12 C pz 1.0 0.0 0.1 0.1 2.0 1.2 12 C px 0.0 0.4 0.0 0.0 0.0 0.0 12 C py 0.2 0.0 0.8 0.5 0.1 0.2 12 C dz2 0.0 0.0 3.4 3.3 0.1 0.2 12 C dxz 0.0 1.4 0.0 0.0 0.0 0.0 12 C dyz 0.2 0.0 0.2 0.0 0.4 0.0 12 C dx2y2 0.2 0.0 2.5 0.2 0.1 0.0 12 C dxy 0.0 2.3 0.0 0.0 0.0 0.0 13 C s 1.4 0.0 2.1 0.1 0.2 1.0 13 C pz 1.0 0.0 0.1 0.1 2.0 1.2 13 C px 0.0 0.4 0.0 0.0 0.0 0.0 13 C py 0.2 0.0 0.8 0.5 0.1 0.2 13 C dz2 0.0 0.0 3.4 3.3 0.1 0.2 13 C dxz 0.0 1.4 0.0 0.0 0.0 0.0 13 C dyz 0.2 0.0 0.2 0.0 0.4 0.0 13 C dx2y2 0.2 0.0 2.5 0.2 0.1 0.0 13 C dxy 0.0 2.3 0.0 0.0 0.0 0.0 14 H s 0.4 0.0 0.0 0.3 0.2 0.0 14 H pz 0.0 0.0 0.4 0.0 0.1 0.5 14 H py 0.0 0.0 0.1 0.6 0.1 0.2 15 H s 0.4 0.0 0.0 0.3 0.2 0.0 15 H pz 0.0 0.0 0.4 0.0 0.1 0.5 15 H py 0.0 0.0 0.1 0.6 0.1 0.2 16 C s 0.0 0.0 1.8 0.9 0.5 0.1 16 C pz 0.1 0.0 0.3 0.1 0.1 0.1 16 C px 0.0 0.9 0.0 0.0 0.0 0.0 16 C py 0.1 0.0 0.9 0.3 0.0 0.1 16 C dz2 0.3 0.0 0.0 0.1 1.5 0.0 16 C dxz 0.0 0.2 0.0 0.0 0.0 0.0 16 C dyz 0.1 0.0 0.5 0.0 0.0 1.1 16 C dx2y2 0.8 0.0 0.1 1.0 0.6 0.5 16 C dxy 0.0 3.5 0.0 0.0 0.0 0.0 17 C s 0.0 0.0 1.8 0.9 0.5 0.1 17 C pz 0.1 0.0 0.3 0.1 0.1 0.1 17 C px 0.0 0.9 0.0 0.0 0.0 0.0 17 C py 0.1 0.0 0.9 0.3 0.0 0.1 17 C dz2 0.3 0.0 0.0 0.1 1.5 0.0 17 C dxz 0.0 0.2 0.0 0.0 0.0 0.0 17 C dyz 0.1 0.0 0.5 0.0 0.0 1.1 17 C dx2y2 0.8 0.0 0.1 1.0 0.6 0.5 17 C dxy 0.0 3.5 0.0 0.0 0.0 0.0 18 C s 1.4 0.0 2.1 0.1 0.2 1.0 18 C pz 1.0 0.0 0.1 0.1 1.9 1.2 18 C px 0.0 0.4 0.0 0.0 0.0 0.0 18 C py 0.2 0.0 0.8 0.5 0.1 0.2 18 C dz2 0.0 0.0 3.4 3.3 0.1 0.2 18 C dxz 0.0 1.4 0.0 0.0 0.0 0.0 18 C dyz 0.2 0.0 0.2 0.0 0.4 0.0 18 C dx2y2 0.2 0.0 2.6 0.2 0.1 0.0 18 C dxy 0.0 2.3 0.0 0.0 0.0 0.0 19 C s 1.4 0.0 2.1 0.1 0.2 1.0 19 C pz 1.0 0.0 0.1 0.1 1.9 1.2 19 C px 0.0 0.4 0.0 0.0 0.0 0.0 19 C py 0.2 0.0 0.8 0.5 0.1 0.2 19 C dz2 0.0 0.0 3.4 3.3 0.1 0.2 19 C dxz 0.0 1.4 0.0 0.0 0.0 0.0 19 C dyz 0.2 0.0 0.2 0.0 0.4 0.0 19 C dx2y2 0.2 0.0 2.6 0.2 0.1 0.0 19 C dxy 0.0 2.3 0.0 0.0 0.0 0.0 20 H s 0.4 0.0 0.0 0.3 0.2 0.0 20 H pz 0.0 0.0 0.4 0.0 0.1 0.5 20 H py 0.0 0.0 0.1 0.6 0.1 0.2 21 H s 0.4 0.0 0.0 0.3 0.2 0.0 21 H pz 0.0 0.0 0.4 0.0 0.1 0.5 21 H py 0.0 0.0 0.1 0.6 0.1 0.2 22 C s 0.0 0.0 1.8 0.9 0.5 0.1 22 C pz 0.1 0.0 0.3 0.1 0.1 0.1 22 C px 0.0 0.9 0.0 0.0 0.0 0.0 22 C py 0.1 0.0 0.9 0.3 0.0 0.1 22 C dz2 0.3 0.0 0.0 0.1 1.5 0.0 22 C dxz 0.0 0.2 0.0 0.0 0.0 0.0 22 C dyz 0.1 0.0 0.5 0.0 0.0 1.1 22 C dx2y2 0.8 0.0 0.1 1.0 0.6 0.5 22 C dxy 0.0 3.5 0.0 0.0 0.0 0.0 23 C s 0.0 0.0 1.8 0.9 0.5 0.1 23 C pz 0.1 0.0 0.3 0.1 0.1 0.1 23 C px 0.0 0.9 0.0 0.0 0.0 0.0 23 C py 0.1 0.0 0.9 0.3 0.0 0.1 23 C dz2 0.3 0.0 0.0 0.1 1.5 0.0 23 C dxz 0.0 0.2 0.0 0.0 0.0 0.0 23 C dyz 0.1 0.0 0.5 0.0 0.0 1.1 23 C dx2y2 0.8 0.0 0.1 1.0 0.6 0.5 23 C dxy 0.0 3.5 0.0 0.0 0.0 0.0 24 C s 0.0 0.0 0.7 0.9 0.2 0.7 24 C pz 0.0 0.0 0.2 0.1 0.2 0.1 24 C px 0.0 0.2 0.0 0.0 0.0 0.0 24 C py 0.0 0.0 0.0 0.8 0.1 0.0 24 C dz2 0.1 0.0 0.0 0.2 0.2 0.7 24 C dxz 0.0 2.4 0.0 0.0 0.0 0.0 24 C dyz 0.1 0.0 0.0 2.9 0.3 0.0 24 C dx2y2 0.0 0.0 0.5 4.2 0.1 0.0 24 C dxy 0.0 0.8 0.0 0.0 0.0 0.0 25 C s 0.0 0.0 0.7 0.9 0.2 0.7 25 C pz 0.0 0.0 0.2 0.1 0.2 0.1 25 C px 0.0 0.2 0.0 0.0 0.0 0.0 25 C py 0.0 0.0 0.0 0.8 0.1 0.0 25 C dz2 0.1 0.0 0.0 0.2 0.2 0.7 25 C dxz 0.0 2.4 0.0 0.0 0.0 0.0 25 C dyz 0.1 0.0 0.0 2.9 0.3 0.0 25 C dx2y2 0.0 0.0 0.5 4.2 0.1 0.0 25 C dxy 0.0 0.8 0.0 0.0 0.0 0.0 26 H s 0.2 0.0 0.1 0.1 0.2 0.3 26 H pz 0.0 0.0 0.1 0.2 0.0 0.4 26 H px 0.0 2.7 0.0 0.0 0.0 0.0 26 H py 0.5 0.0 0.0 0.3 0.7 0.1 27 H s 0.2 0.0 0.1 0.1 0.2 0.3 27 H pz 0.0 0.0 0.1 0.2 0.0 0.4 27 H px 0.0 2.7 0.0 0.0 0.0 0.0 27 H py 0.5 0.0 0.0 0.3 0.7 0.1 28 H s 0.0 0.0 0.2 0.3 0.3 0.0 28 H pz 0.0 0.0 0.0 1.9 0.2 0.1 28 H px 0.0 0.9 0.0 0.0 0.0 0.0 28 H py 0.0 0.0 0.0 0.6 0.0 0.2 29 H s 0.0 0.0 0.2 0.3 0.3 0.0 29 H pz 0.0 0.0 0.0 1.9 0.2 0.1 29 H px 0.0 0.9 0.0 0.0 0.0 0.0 29 H py 0.0 0.0 0.0 0.6 0.0 0.2 30 C s 0.0 0.0 0.7 0.9 0.2 0.7 30 C pz 0.0 0.0 0.2 0.1 0.2 0.1 30 C px 0.0 0.2 0.0 0.0 0.0 0.0 30 C py 0.0 0.0 0.0 0.8 0.1 0.0 30 C dz2 0.1 0.0 0.0 0.2 0.2 0.7 30 C dxz 0.0 2.4 0.0 0.0 0.0 0.0 30 C dyz 0.1 0.0 0.0 2.9 0.3 0.0 30 C dx2y2 0.0 0.0 0.5 4.2 0.1 0.0 30 C dxy 0.0 0.8 0.0 0.0 0.0 0.0 31 C s 0.0 0.0 0.7 0.9 0.2 0.7 31 C pz 0.0 0.0 0.2 0.1 0.2 0.1 31 C px 0.0 0.2 0.0 0.0 0.0 0.0 31 C py 0.0 0.0 0.0 0.8 0.1 0.0 31 C dz2 0.1 0.0 0.0 0.2 0.2 0.7 31 C dxz 0.0 2.4 0.0 0.0 0.0 0.0 31 C dyz 0.1 0.0 0.0 2.9 0.3 0.0 31 C dx2y2 0.0 0.0 0.5 4.2 0.1 0.0 31 C dxy 0.0 0.8 0.0 0.0 0.0 0.0 32 H s 0.2 0.0 0.1 0.1 0.2 0.3 32 H pz 0.0 0.0 0.1 0.2 0.0 0.4 32 H px 0.0 2.7 0.0 0.0 0.0 0.0 32 H py 0.5 0.0 0.0 0.3 0.7 0.1 33 H s 0.2 0.0 0.1 0.1 0.2 0.3 33 H pz 0.0 0.0 0.1 0.2 0.0 0.4 33 H px 0.0 2.7 0.0 0.0 0.0 0.0 33 H py 0.5 0.0 0.0 0.3 0.7 0.1 34 H s 0.0 0.0 0.2 0.3 0.3 0.0 34 H pz 0.0 0.0 0.0 1.9 0.2 0.1 34 H px 0.0 0.9 0.0 0.0 0.0 0.0 34 H py 0.0 0.0 0.0 0.6 0.0 0.2 35 H s 0.0 0.0 0.2 0.3 0.3 0.0 35 H pz 0.0 0.0 0.0 1.9 0.2 0.1 35 H px 0.0 0.9 0.0 0.0 0.0 0.0 35 H py 0.0 0.0 0.0 0.6 0.0 0.2 270 271 272 273 274 275 2.00262 2.00310 2.00499 2.01706 2.02531 2.07062 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.2 0.0 0.3 0 C pz 0.0 0.0 0.4 0.0 0.0 0.1 0 C px 0.0 0.0 0.0 0.0 0.3 0.0 0 C py 0.0 0.0 0.0 0.0 0.0 0.5 0 C dz2 0.0 0.0 0.1 0.7 0.0 0.8 0 C dxz 0.0 0.0 0.0 0.0 1.2 0.0 0 C dyz 0.0 0.0 2.7 0.9 0.0 0.5 0 C dx2y2 0.0 0.0 0.0 0.0 0.0 1.4 0 C dxy 0.1 0.0 0.0 0.0 1.6 0.0 1 C s 0.0 0.0 0.0 0.2 0.0 0.3 1 C pz 0.0 0.0 0.4 0.0 0.0 0.1 1 C px 0.0 0.0 0.0 0.0 0.3 0.0 1 C py 0.0 0.0 0.0 0.0 0.0 0.5 1 C dz2 0.0 0.0 0.1 0.7 0.0 0.8 1 C dxz 0.0 0.0 0.0 0.0 1.2 0.0 1 C dyz 0.0 0.0 2.7 0.9 0.0 0.5 1 C dx2y2 0.0 0.0 0.0 0.0 0.0 1.4 1 C dxy 0.1 0.0 0.0 0.0 1.6 0.0 2 C s 0.0 0.0 0.0 0.7 0.0 0.6 2 C pz 0.0 0.0 1.3 0.0 0.0 0.0 2 C py 0.0 0.0 0.0 0.7 0.0 0.1 2 C dz2 0.0 0.0 0.0 1.4 0.0 0.0 2 C dxz 0.0 0.0 0.0 0.0 1.7 0.0 2 C dyz 0.0 0.0 0.6 0.0 0.0 0.0 2 C dx2y2 0.0 0.0 0.0 0.0 0.0 2.0 3 C s 0.0 0.0 0.0 0.2 0.0 0.3 3 C pz 0.0 0.0 0.4 0.0 0.0 0.1 3 C px 0.0 0.0 0.0 0.0 0.3 0.0 3 C py 0.0 0.0 0.0 0.0 0.0 0.5 3 C dz2 0.0 0.0 0.1 0.7 0.0 0.8 3 C dxz 0.0 0.0 0.0 0.0 1.2 0.0 3 C dyz 0.0 0.0 2.7 0.9 0.0 0.5 3 C dx2y2 0.0 0.0 0.0 0.0 0.0 1.4 3 C dxy 0.1 0.0 0.0 0.0 1.6 0.0 4 C s 0.0 0.0 0.0 0.2 0.0 0.3 4 C pz 0.0 0.0 0.4 0.0 0.0 0.1 4 C px 0.0 0.0 0.0 0.0 0.3 0.0 4 C py 0.0 0.0 0.0 0.0 0.0 0.5 4 C dz2 0.0 0.0 0.1 0.7 0.0 0.8 4 C dxz 0.0 0.0 0.0 0.0 1.2 0.0 4 C dyz 0.0 0.0 2.7 0.9 0.0 0.5 4 C dx2y2 0.0 0.0 0.0 0.0 0.0 1.4 4 C dxy 0.1 0.0 0.0 0.0 1.6 0.0 5 C s 0.0 0.0 0.0 0.7 0.0 0.6 5 C pz 0.0 0.0 1.3 0.0 0.0 0.0 5 C py 0.0 0.0 0.0 0.7 0.0 0.1 5 C dz2 0.0 0.0 0.0 1.4 0.0 0.0 5 C dxz 0.0 0.0 0.0 0.0 1.7 0.0 5 C dyz 0.0 0.0 0.6 0.0 0.0 0.0 5 C dx2y2 0.0 0.0 0.0 0.0 0.0 2.0 6 C s 0.0 0.0 0.2 0.1 0.0 0.3 6 C pz 0.0 0.0 1.0 0.2 0.0 0.6 6 C px 0.0 0.0 0.0 0.0 0.6 0.0 6 C py 0.0 0.0 0.0 0.4 0.0 0.0 6 C dz2 0.0 0.0 0.0 1.1 0.0 0.0 6 C dxz 0.1 0.1 0.0 0.0 0.6 0.0 6 C dyz 0.0 0.0 0.4 1.2 0.0 0.2 6 C dx2y2 0.0 0.0 0.8 0.9 0.0 0.8 6 C dxy 0.1 0.0 0.0 0.0 1.3 0.0 7 C s 0.0 0.0 0.2 0.1 0.0 0.3 7 C pz 0.0 0.0 1.0 0.2 0.0 0.6 7 C px 0.0 0.0 0.0 0.0 0.6 0.0 7 C py 0.0 0.0 0.0 0.4 0.0 0.0 7 C dz2 0.0 0.0 0.0 1.1 0.0 0.0 7 C dxz 0.1 0.1 0.0 0.0 0.6 0.0 7 C dyz 0.0 0.0 0.4 1.2 0.0 0.2 7 C dx2y2 0.0 0.0 0.8 0.9 0.0 0.8 7 C dxy 0.1 0.0 0.0 0.0 1.3 0.0 8 H s 0.0 0.0 0.0 0.3 0.0 0.2 8 H py 0.0 0.0 0.0 0.1 0.0 0.7 9 C s 0.0 0.0 0.2 0.1 0.0 0.3 9 C pz 0.0 0.0 1.0 0.2 0.0 0.6 9 C px 0.0 0.0 0.0 0.0 0.6 0.0 9 C py 0.0 0.0 0.0 0.4 0.0 0.0 9 C dz2 0.0 0.0 0.0 1.1 0.0 0.0 9 C dxz 0.1 0.1 0.0 0.0 0.6 0.0 9 C dyz 0.0 0.0 0.4 1.2 0.0 0.2 9 C dx2y2 0.0 0.0 0.8 0.9 0.0 0.8 9 C dxy 0.1 0.0 0.0 0.0 1.3 0.0 10 C s 0.0 0.0 0.2 0.1 0.0 0.3 10 C pz 0.0 0.0 1.0 0.2 0.0 0.6 10 C px 0.0 0.0 0.0 0.0 0.6 0.0 10 C py 0.0 0.0 0.0 0.4 0.0 0.0 10 C dz2 0.0 0.0 0.0 1.1 0.0 0.0 10 C dxz 0.1 0.1 0.0 0.0 0.6 0.0 10 C dyz 0.0 0.0 0.4 1.2 0.0 0.2 10 C dx2y2 0.0 0.0 0.8 0.9 0.0 0.8 10 C dxy 0.1 0.0 0.0 0.0 1.3 0.0 11 H s 0.0 0.0 0.0 0.3 0.0 0.2 11 H py 0.0 0.0 0.0 0.1 0.0 0.7 12 C s 0.0 0.0 0.1 0.9 0.0 0.2 12 C pz 0.0 0.0 0.8 0.1 0.0 1.2 12 C py 0.0 0.0 0.2 0.4 0.0 0.1 12 C dz2 0.0 0.0 1.3 1.6 0.0 0.0 12 C dxz 0.1 0.1 0.0 0.0 5.6 0.0 12 C dyz 0.0 0.0 2.0 0.1 0.0 3.3 12 C dx2y2 0.0 0.0 0.2 0.5 0.0 0.7 12 C dxy 0.4 0.4 0.0 0.0 0.1 0.0 13 C s 0.0 0.0 0.1 0.9 0.0 0.2 13 C pz 0.0 0.0 0.8 0.1 0.0 1.2 13 C py 0.0 0.0 0.2 0.4 0.0 0.1 13 C dz2 0.0 0.0 1.3 1.6 0.0 0.0 13 C dxz 0.1 0.1 0.0 0.0 5.6 0.0 13 C dyz 0.0 0.0 2.0 0.1 0.0 3.3 13 C dx2y2 0.0 0.0 0.2 0.5 0.0 0.7 13 C dxy 0.4 0.4 0.0 0.0 0.1 0.0 14 H s 0.0 0.0 0.1 0.7 0.0 0.1 14 H pz 0.0 0.0 0.2 0.1 0.0 0.1 14 H px 0.0 0.0 0.0 0.0 2.6 0.0 14 H py 0.0 0.0 0.3 0.8 0.0 0.2 15 H s 0.0 0.0 0.1 0.7 0.0 0.1 15 H pz 0.0 0.0 0.2 0.1 0.0 0.1 15 H px 0.0 0.0 0.0 0.0 2.6 0.0 15 H py 0.0 0.0 0.3 0.8 0.0 0.2 16 C s 0.0 0.0 0.6 0.1 0.0 0.1 16 C pz 0.0 0.0 0.6 0.7 0.0 1.6 16 C px 0.7 0.7 0.0 0.0 0.8 0.0 16 C py 0.0 0.0 0.1 0.0 0.0 0.0 16 C dxz 1.8 1.8 0.0 0.0 0.1 0.0 16 C dyz 0.0 0.0 0.5 3.7 0.0 0.7 16 C dx2y2 0.0 0.0 0.8 0.6 0.0 0.0 16 C dxy 2.3 2.3 0.0 0.0 1.8 0.0 17 C s 0.0 0.0 0.6 0.1 0.0 0.1 17 C pz 0.0 0.0 0.6 0.7 0.0 1.6 17 C px 0.7 0.7 0.0 0.0 0.8 0.0 17 C py 0.0 0.0 0.1 0.0 0.0 0.0 17 C dxz 1.8 1.8 0.0 0.0 0.1 0.0 17 C dyz 0.0 0.0 0.5 3.7 0.0 0.7 17 C dx2y2 0.0 0.0 0.8 0.6 0.0 0.0 17 C dxy 2.3 2.3 0.0 0.0 1.8 0.0 18 C s 0.0 0.0 0.1 0.9 0.0 0.2 18 C pz 0.0 0.0 0.8 0.1 0.0 1.2 18 C py 0.0 0.0 0.2 0.4 0.0 0.1 18 C dz2 0.0 0.0 1.3 1.6 0.0 0.0 18 C dxz 0.1 0.1 0.0 0.0 5.6 0.0 18 C dyz 0.0 0.0 2.0 0.1 0.0 3.3 18 C dx2y2 0.0 0.0 0.2 0.5 0.0 0.7 18 C dxy 0.4 0.4 0.0 0.0 0.1 0.0 19 C s 0.0 0.0 0.1 0.9 0.0 0.2 19 C pz 0.0 0.0 0.8 0.1 0.0 1.2 19 C py 0.0 0.0 0.2 0.4 0.0 0.1 19 C dz2 0.0 0.0 1.3 1.6 0.0 0.0 19 C dxz 0.1 0.1 0.0 0.0 5.6 0.0 19 C dyz 0.0 0.0 2.0 0.1 0.0 3.3 19 C dx2y2 0.0 0.0 0.2 0.5 0.0 0.7 19 C dxy 0.4 0.4 0.0 0.0 0.1 0.0 20 H s 0.0 0.0 0.1 0.7 0.0 0.1 20 H pz 0.0 0.0 0.2 0.1 0.0 0.1 20 H px 0.0 0.0 0.0 0.0 2.6 0.0 20 H py 0.0 0.0 0.3 0.8 0.0 0.2 21 H s 0.0 0.0 0.1 0.7 0.0 0.1 21 H pz 0.0 0.0 0.2 0.1 0.0 0.1 21 H px 0.0 0.0 0.0 0.0 2.6 0.0 21 H py 0.0 0.0 0.3 0.8 0.0 0.2 22 C s 0.0 0.0 0.6 0.1 0.0 0.1 22 C pz 0.0 0.0 0.6 0.7 0.0 1.6 22 C px 0.7 0.7 0.0 0.0 0.8 0.0 22 C py 0.0 0.0 0.1 0.0 0.0 0.0 22 C dxz 1.8 1.8 0.0 0.0 0.1 0.0 22 C dyz 0.0 0.0 0.5 3.7 0.0 0.7 22 C dx2y2 0.0 0.0 0.8 0.6 0.0 0.0 22 C dxy 2.3 2.3 0.0 0.0 1.8 0.0 23 C s 0.0 0.0 0.6 0.1 0.0 0.1 23 C pz 0.0 0.0 0.6 0.7 0.0 1.6 23 C px 0.7 0.7 0.0 0.0 0.8 0.0 23 C py 0.0 0.0 0.1 0.0 0.0 0.0 23 C dxz 1.8 1.8 0.0 0.0 0.1 0.0 23 C dyz 0.0 0.0 0.5 3.7 0.0 0.7 23 C dx2y2 0.0 0.0 0.8 0.6 0.0 0.0 23 C dxy 2.3 2.3 0.0 0.0 1.8 0.0 24 C s 0.0 0.0 1.0 1.4 0.0 0.7 24 C pz 0.0 0.0 0.1 0.6 0.0 0.2 24 C px 2.2 2.2 0.0 0.0 0.2 0.0 24 C py 0.0 0.0 1.0 0.1 0.0 0.7 24 C dz2 0.0 0.0 0.4 2.5 0.0 0.1 24 C dxz 3.5 3.5 0.0 0.0 2.2 0.0 24 C dyz 0.0 0.0 0.0 0.0 0.0 1.0 24 C dx2y2 0.0 0.0 5.5 0.0 0.0 4.6 24 C dxy 4.4 4.4 0.0 0.0 1.0 0.0 25 C s 0.0 0.0 1.0 1.4 0.0 0.7 25 C pz 0.0 0.0 0.1 0.6 0.0 0.2 25 C px 2.2 2.2 0.0 0.0 0.2 0.0 25 C py 0.0 0.0 1.0 0.1 0.0 0.7 25 C dz2 0.0 0.0 0.4 2.5 0.0 0.1 25 C dxz 3.5 3.5 0.0 0.0 2.2 0.0 25 C dyz 0.0 0.0 0.0 0.0 0.0 1.0 25 C dx2y2 0.0 0.0 5.5 0.0 0.0 4.6 25 C dxy 4.4 4.4 0.0 0.0 1.0 0.0 26 H s 0.0 0.0 0.1 0.1 0.0 0.0 26 H pz 0.0 0.0 0.9 1.0 0.0 1.4 26 H px 2.1 2.1 0.0 0.0 3.3 0.0 26 H py 0.0 0.0 0.3 0.2 0.0 0.0 27 H s 0.0 0.0 0.1 0.1 0.0 0.0 27 H pz 0.0 0.0 0.9 1.0 0.0 1.4 27 H px 2.1 2.1 0.0 0.0 3.3 0.0 27 H py 0.0 0.0 0.3 0.2 0.0 0.0 28 H s 0.0 0.0 0.0 0.0 0.0 0.1 28 H pz 0.0 0.0 0.3 0.0 0.0 0.0 28 H px 7.2 7.2 0.0 0.0 0.9 0.0 28 H py 0.0 0.0 0.9 1.2 0.0 0.5 29 H s 0.0 0.0 0.0 0.0 0.0 0.1 29 H pz 0.0 0.0 0.3 0.0 0.0 0.0 29 H px 7.2 7.2 0.0 0.0 0.9 0.0 29 H py 0.0 0.0 0.9 1.2 0.0 0.5 30 C s 0.0 0.0 1.0 1.4 0.0 0.7 30 C pz 0.0 0.0 0.1 0.6 0.0 0.2 30 C px 2.2 2.2 0.0 0.0 0.2 0.0 30 C py 0.0 0.0 1.0 0.1 0.0 0.7 30 C dz2 0.0 0.0 0.4 2.5 0.0 0.1 30 C dxz 3.5 3.5 0.0 0.0 2.2 0.0 30 C dyz 0.0 0.0 0.0 0.0 0.0 1.0 30 C dx2y2 0.0 0.0 5.5 0.0 0.0 4.6 30 C dxy 4.4 4.4 0.0 0.0 1.0 0.0 31 C s 0.0 0.0 1.0 1.4 0.0 0.7 31 C pz 0.0 0.0 0.1 0.6 0.0 0.2 31 C px 2.2 2.2 0.0 0.0 0.2 0.0 31 C py 0.0 0.0 1.0 0.1 0.0 0.7 31 C dz2 0.0 0.0 0.4 2.5 0.0 0.1 31 C dxz 3.5 3.5 0.0 0.0 2.2 0.0 31 C dyz 0.0 0.0 0.0 0.0 0.0 1.0 31 C dx2y2 0.0 0.0 5.5 0.0 0.0 4.6 31 C dxy 4.4 4.4 0.0 0.0 1.0 0.0 32 H s 0.0 0.0 0.1 0.1 0.0 0.0 32 H pz 0.0 0.0 0.9 1.0 0.0 1.4 32 H px 2.1 2.1 0.0 0.0 3.3 0.0 32 H py 0.0 0.0 0.3 0.2 0.0 0.0 33 H s 0.0 0.0 0.1 0.1 0.0 0.0 33 H pz 0.0 0.0 0.9 1.0 0.0 1.4 33 H px 2.1 2.1 0.0 0.0 3.3 0.0 33 H py 0.0 0.0 0.3 0.2 0.0 0.0 34 H s 0.0 0.0 0.0 0.0 0.0 0.1 34 H pz 0.0 0.0 0.3 0.0 0.0 0.0 34 H px 7.2 7.2 0.0 0.0 0.9 0.0 34 H py 0.0 0.0 0.9 1.2 0.0 0.5 35 H s 0.0 0.0 0.0 0.0 0.0 0.1 35 H pz 0.0 0.0 0.3 0.0 0.0 0.0 35 H px 7.2 7.2 0.0 0.0 0.9 0.0 35 H py 0.0 0.0 0.9 1.2 0.0 0.5 276 277 278 279 280 281 2.07662 2.07907 2.08968 2.11942 2.12295 2.13754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.4 0.0 1.3 0.3 0.5 0.2 0 C pz 0.0 0.0 0.0 1.1 0.9 0.1 0 C py 0.0 0.0 0.6 0.6 0.8 0.0 0 C dz2 1.0 0.0 0.7 0.0 0.0 0.7 0 C dxz 0.0 6.7 0.0 0.0 0.0 0.0 0 C dyz 0.3 0.0 0.0 1.5 2.2 0.6 0 C dx2y2 0.1 0.0 7.0 3.3 5.1 0.2 1 C s 0.4 0.0 1.3 0.3 0.5 0.2 1 C pz 0.0 0.0 0.0 1.1 0.9 0.1 1 C py 0.0 0.0 0.6 0.6 0.8 0.0 1 C dz2 1.0 0.0 0.7 0.0 0.0 0.7 1 C dxz 0.0 6.7 0.0 0.0 0.0 0.0 1 C dyz 0.3 0.0 0.0 1.5 2.2 0.6 1 C dx2y2 0.1 0.0 7.0 3.3 5.1 0.2 2 C s 0.0 0.0 0.0 0.8 0.0 0.4 2 C pz 0.2 0.0 0.4 0.0 1.9 0.0 2 C px 0.0 0.8 0.0 0.0 0.0 0.0 2 C py 0.0 0.0 0.0 0.1 0.0 0.6 2 C dz2 0.0 0.0 0.0 1.2 0.0 1.5 2 C dyz 1.1 0.0 0.0 0.0 0.2 0.0 2 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.7 2 C dxy 0.0 1.0 0.0 0.0 0.0 0.0 3 C s 0.4 0.0 1.3 0.3 0.5 0.2 3 C pz 0.0 0.0 0.0 1.1 0.9 0.1 3 C py 0.0 0.0 0.6 0.6 0.8 0.0 3 C dz2 1.0 0.0 0.7 0.0 0.0 0.7 3 C dxz 0.0 6.7 0.0 0.0 0.0 0.0 3 C dyz 0.3 0.0 0.0 1.5 2.2 0.6 3 C dx2y2 0.1 0.0 7.0 3.3 5.1 0.2 4 C s 0.4 0.0 1.3 0.3 0.5 0.2 4 C pz 0.0 0.0 0.0 1.1 0.9 0.1 4 C py 0.0 0.0 0.6 0.6 0.8 0.0 4 C dz2 1.0 0.0 0.7 0.0 0.0 0.7 4 C dxz 0.0 6.7 0.0 0.0 0.0 0.0 4 C dyz 0.3 0.0 0.0 1.5 2.2 0.6 4 C dx2y2 0.1 0.0 7.0 3.3 5.1 0.2 5 C s 0.0 0.0 0.0 0.8 0.0 0.4 5 C pz 0.2 0.0 0.4 0.0 1.9 0.0 5 C px 0.0 0.8 0.0 0.0 0.0 0.0 5 C py 0.0 0.0 0.0 0.1 0.0 0.6 5 C dz2 0.0 0.0 0.0 1.2 0.0 1.5 5 C dyz 1.1 0.0 0.0 0.0 0.2 0.0 5 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.7 5 C dxy 0.0 1.0 0.0 0.0 0.0 0.0 6 C s 0.5 0.0 0.0 0.1 0.8 0.0 6 C pz 0.1 0.0 0.8 1.1 0.0 0.4 6 C px 0.0 0.7 0.0 0.0 0.0 0.0 6 C py 0.6 0.0 0.0 0.0 0.1 0.0 6 C dz2 1.1 0.0 0.1 0.1 0.7 0.0 6 C dyz 0.3 0.0 0.1 0.1 0.0 1.3 6 C dx2y2 0.4 0.0 0.1 0.0 0.6 0.1 6 C dxy 0.0 0.8 0.0 0.0 0.0 0.0 7 C s 0.5 0.0 0.0 0.1 0.8 0.0 7 C pz 0.1 0.0 0.8 1.1 0.0 0.4 7 C px 0.0 0.7 0.0 0.0 0.0 0.0 7 C py 0.6 0.0 0.0 0.0 0.1 0.0 7 C dz2 1.1 0.0 0.1 0.1 0.7 0.0 7 C dyz 0.3 0.0 0.1 0.1 0.0 1.3 7 C dx2y2 0.4 0.0 0.1 0.0 0.6 0.1 7 C dxy 0.0 0.8 0.0 0.0 0.0 0.0 8 H s 0.0 0.0 0.0 0.0 0.0 0.5 8 H pz 0.0 0.0 1.2 0.0 1.0 0.0 8 H px 0.0 5.2 0.0 0.0 0.0 0.0 8 H py 0.0 0.0 0.0 0.0 0.0 0.8 9 C s 0.5 0.0 0.0 0.1 0.8 0.0 9 C pz 0.1 0.0 0.8 1.1 0.0 0.4 9 C px 0.0 0.7 0.0 0.0 0.0 0.0 9 C py 0.6 0.0 0.0 0.0 0.1 0.0 9 C dz2 1.1 0.0 0.1 0.1 0.7 0.0 9 C dyz 0.3 0.0 0.1 0.1 0.0 1.3 9 C dx2y2 0.4 0.0 0.1 0.0 0.6 0.1 9 C dxy 0.0 0.8 0.0 0.0 0.0 0.0 10 C s 0.5 0.0 0.0 0.1 0.8 0.0 10 C pz 0.1 0.0 0.8 1.1 0.0 0.4 10 C px 0.0 0.7 0.0 0.0 0.0 0.0 10 C py 0.6 0.0 0.0 0.0 0.1 0.0 10 C dz2 1.1 0.0 0.1 0.1 0.7 0.0 10 C dyz 0.3 0.0 0.1 0.1 0.0 1.3 10 C dx2y2 0.4 0.0 0.1 0.0 0.6 0.1 10 C dxy 0.0 0.8 0.0 0.0 0.0 0.0 11 H s 0.0 0.0 0.0 0.0 0.0 0.5 11 H pz 0.0 0.0 1.2 0.0 1.0 0.0 11 H px 0.0 5.2 0.0 0.0 0.0 0.0 11 H py 0.0 0.0 0.0 0.0 0.0 0.8 12 C s 0.1 0.0 1.1 0.9 0.2 0.5 12 C pz 0.1 0.0 0.1 0.1 0.8 0.0 12 C py 0.1 0.0 0.6 0.9 0.5 0.1 12 C dz2 0.1 0.0 0.2 0.0 0.4 0.7 12 C dxz 0.0 4.1 0.0 0.0 0.0 0.0 12 C dyz 0.5 0.0 0.2 0.7 0.7 0.2 12 C dx2y2 0.1 0.0 5.7 7.2 2.0 0.0 12 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 13 C s 0.1 0.0 1.1 0.9 0.2 0.5 13 C pz 0.1 0.0 0.1 0.1 0.8 0.0 13 C py 0.1 0.0 0.6 0.9 0.5 0.1 13 C dz2 0.1 0.0 0.2 0.0 0.4 0.7 13 C dxz 0.0 4.1 0.0 0.0 0.0 0.0 13 C dyz 0.5 0.0 0.2 0.7 0.7 0.2 13 C dx2y2 0.1 0.0 5.7 7.2 2.0 0.0 13 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 14 H s 0.5 0.0 0.0 0.0 0.1 0.0 14 H pz 0.0 0.0 1.3 1.1 0.0 0.0 14 H px 0.0 4.1 0.0 0.0 0.0 0.0 14 H py 0.5 0.0 0.1 0.0 0.1 0.0 15 H s 0.5 0.0 0.0 0.0 0.1 0.0 15 H pz 0.0 0.0 1.3 1.1 0.0 0.0 15 H px 0.0 4.1 0.0 0.0 0.0 0.0 15 H py 0.5 0.0 0.1 0.0 0.1 0.0 16 C s 0.5 0.0 0.1 0.3 0.2 1.1 16 C pz 0.9 0.0 0.4 0.2 0.8 0.3 16 C px 0.0 0.3 0.0 0.0 0.0 0.0 16 C py 0.5 0.0 0.0 0.1 0.0 0.9 16 C dz2 1.8 0.0 0.1 0.2 0.0 4.3 16 C dxz 0.0 0.3 0.0 0.0 0.0 0.0 16 C dyz 2.5 0.0 0.2 0.1 0.2 0.1 16 C dx2y2 0.2 0.0 0.0 0.1 0.5 0.4 16 C dxy 0.0 0.4 0.0 0.0 0.0 0.0 17 C s 0.5 0.0 0.1 0.3 0.2 1.1 17 C pz 0.9 0.0 0.4 0.2 0.8 0.3 17 C px 0.0 0.3 0.0 0.0 0.0 0.0 17 C py 0.5 0.0 0.0 0.1 0.0 0.9 17 C dz2 1.8 0.0 0.1 0.2 0.0 4.3 17 C dxz 0.0 0.3 0.0 0.0 0.0 0.0 17 C dyz 2.5 0.0 0.2 0.1 0.2 0.1 17 C dx2y2 0.2 0.0 0.0 0.1 0.5 0.4 17 C dxy 0.0 0.4 0.0 0.0 0.0 0.0 18 C s 0.1 0.0 1.1 0.9 0.2 0.5 18 C pz 0.1 0.0 0.1 0.1 0.8 0.0 18 C py 0.1 0.0 0.6 0.9 0.5 0.1 18 C dz2 0.1 0.0 0.2 0.0 0.4 0.7 18 C dxz 0.0 4.1 0.0 0.0 0.0 0.0 18 C dyz 0.5 0.0 0.2 0.7 0.7 0.2 18 C dx2y2 0.1 0.0 5.7 7.2 2.0 0.0 18 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 19 C s 0.1 0.0 1.1 0.9 0.2 0.5 19 C pz 0.1 0.0 0.1 0.1 0.8 0.0 19 C py 0.1 0.0 0.6 0.9 0.5 0.1 19 C dz2 0.1 0.0 0.2 0.0 0.4 0.7 19 C dxz 0.0 4.1 0.0 0.0 0.0 0.0 19 C dyz 0.5 0.0 0.2 0.7 0.7 0.2 19 C dx2y2 0.1 0.0 5.7 7.2 2.0 0.0 19 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 20 H s 0.5 0.0 0.0 0.0 0.1 0.0 20 H pz 0.0 0.0 1.3 1.1 0.0 0.0 20 H px 0.0 4.1 0.0 0.0 0.0 0.0 20 H py 0.5 0.0 0.1 0.0 0.1 0.0 21 H s 0.5 0.0 0.0 0.0 0.1 0.0 21 H pz 0.0 0.0 1.3 1.1 0.0 0.0 21 H px 0.0 4.1 0.0 0.0 0.0 0.0 21 H py 0.5 0.0 0.1 0.0 0.1 0.0 22 C s 0.5 0.0 0.1 0.3 0.2 1.1 22 C pz 0.9 0.0 0.4 0.2 0.8 0.3 22 C px 0.0 0.3 0.0 0.0 0.0 0.0 22 C py 0.5 0.0 0.0 0.1 0.0 0.9 22 C dz2 1.8 0.0 0.1 0.2 0.0 4.3 22 C dxz 0.0 0.3 0.0 0.0 0.0 0.0 22 C dyz 2.5 0.0 0.2 0.1 0.2 0.1 22 C dx2y2 0.2 0.0 0.0 0.1 0.5 0.4 22 C dxy 0.0 0.4 0.0 0.0 0.0 0.0 23 C s 0.5 0.0 0.1 0.3 0.2 1.1 23 C pz 0.9 0.0 0.4 0.2 0.8 0.3 23 C px 0.0 0.3 0.0 0.0 0.0 0.0 23 C py 0.5 0.0 0.0 0.1 0.0 0.9 23 C dz2 1.8 0.0 0.1 0.2 0.0 4.3 23 C dxz 0.0 0.3 0.0 0.0 0.0 0.0 23 C dyz 2.5 0.0 0.2 0.1 0.2 0.1 23 C dx2y2 0.2 0.0 0.0 0.1 0.5 0.4 23 C dxy 0.0 0.4 0.0 0.0 0.0 0.0 24 C s 0.9 0.0 0.3 0.3 0.2 0.2 24 C pz 1.0 0.0 0.2 0.2 0.2 0.8 24 C px 0.0 0.1 0.0 0.0 0.0 0.0 24 C py 0.4 0.0 0.1 0.0 0.2 0.6 24 C dz2 2.7 0.0 0.5 0.8 0.0 0.8 24 C dxz 0.0 0.9 0.0 0.0 0.0 0.0 24 C dyz 1.1 0.0 0.5 0.5 1.0 1.9 24 C dx2y2 0.6 0.0 1.1 1.1 2.2 1.5 24 C dxy 0.0 0.5 0.0 0.0 0.0 0.0 25 C s 0.9 0.0 0.3 0.3 0.2 0.2 25 C pz 1.0 0.0 0.2 0.2 0.2 0.8 25 C px 0.0 0.1 0.0 0.0 0.0 0.0 25 C py 0.4 0.0 0.1 0.0 0.2 0.6 25 C dz2 2.7 0.0 0.5 0.8 0.0 0.8 25 C dxz 0.0 0.9 0.0 0.0 0.0 0.0 25 C dyz 1.1 0.0 0.5 0.5 1.0 1.9 25 C dx2y2 0.6 0.0 1.1 1.1 2.2 1.5 25 C dxy 0.0 0.5 0.0 0.0 0.0 0.0 26 H s 0.1 0.0 0.0 0.0 0.0 0.2 26 H pz 1.4 0.0 0.6 0.6 0.9 1.3 26 H px 0.0 1.8 0.0 0.0 0.0 0.0 26 H py 0.1 0.0 0.0 0.0 0.2 0.3 27 H s 0.1 0.0 0.0 0.0 0.0 0.2 27 H pz 1.4 0.0 0.6 0.6 0.9 1.3 27 H px 0.0 1.8 0.0 0.0 0.0 0.0 27 H py 0.1 0.0 0.0 0.0 0.2 0.3 28 H pz 0.3 0.0 0.0 0.0 0.1 1.0 28 H px 0.0 0.4 0.0 0.0 0.0 0.0 28 H py 2.3 0.0 0.0 0.0 0.1 1.8 29 H pz 0.3 0.0 0.0 0.0 0.1 1.0 29 H px 0.0 0.4 0.0 0.0 0.0 0.0 29 H py 2.3 0.0 0.0 0.0 0.1 1.8 30 C s 0.9 0.0 0.3 0.3 0.2 0.2 30 C pz 1.0 0.0 0.2 0.2 0.2 0.8 30 C px 0.0 0.1 0.0 0.0 0.0 0.0 30 C py 0.4 0.0 0.1 0.0 0.2 0.6 30 C dz2 2.7 0.0 0.5 0.8 0.0 0.8 30 C dxz 0.0 0.9 0.0 0.0 0.0 0.0 30 C dyz 1.1 0.0 0.5 0.5 1.0 1.9 30 C dx2y2 0.6 0.0 1.1 1.1 2.2 1.5 30 C dxy 0.0 0.5 0.0 0.0 0.0 0.0 31 C s 0.9 0.0 0.3 0.3 0.2 0.2 31 C pz 1.0 0.0 0.2 0.2 0.2 0.8 31 C px 0.0 0.1 0.0 0.0 0.0 0.0 31 C py 0.4 0.0 0.1 0.0 0.2 0.6 31 C dz2 2.7 0.0 0.5 0.8 0.0 0.8 31 C dxz 0.0 0.9 0.0 0.0 0.0 0.0 31 C dyz 1.1 0.0 0.5 0.5 1.0 1.9 31 C dx2y2 0.6 0.0 1.1 1.1 2.2 1.5 31 C dxy 0.0 0.5 0.0 0.0 0.0 0.0 32 H s 0.1 0.0 0.0 0.0 0.0 0.2 32 H pz 1.4 0.0 0.6 0.6 0.9 1.3 32 H px 0.0 1.8 0.0 0.0 0.0 0.0 32 H py 0.1 0.0 0.0 0.0 0.2 0.3 33 H s 0.1 0.0 0.0 0.0 0.0 0.2 33 H pz 1.4 0.0 0.6 0.6 0.9 1.3 33 H px 0.0 1.8 0.0 0.0 0.0 0.0 33 H py 0.1 0.0 0.0 0.0 0.2 0.3 34 H pz 0.3 0.0 0.0 0.0 0.1 1.0 34 H px 0.0 0.4 0.0 0.0 0.0 0.0 34 H py 2.3 0.0 0.0 0.0 0.1 1.8 35 H pz 0.3 0.0 0.0 0.0 0.1 1.0 35 H px 0.0 0.4 0.0 0.0 0.0 0.0 35 H py 2.3 0.0 0.0 0.0 0.1 1.8 282 283 284 285 286 287 2.20403 2.21429 2.22110 2.22384 2.24001 2.24093 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.4 0.0 0.0 0 C px 0.0 0.0 0.1 0.0 0.0 0.0 0 C dz2 0.0 0.0 0.0 0.7 0.0 0.0 0 C dxz 8.4 3.9 0.9 0.0 0.9 0.9 0 C dyz 0.0 0.0 0.0 1.2 0.0 0.0 0 C dxy 0.1 4.2 17.2 0.0 0.2 1.1 1 C s 0.0 0.0 0.0 0.4 0.0 0.0 1 C px 0.0 0.0 0.1 0.0 0.0 0.0 1 C dz2 0.0 0.0 0.0 0.7 0.0 0.0 1 C dxz 8.4 3.9 0.9 0.0 0.9 0.9 1 C dyz 0.0 0.0 0.0 1.2 0.0 0.0 1 C dxy 0.1 4.2 17.2 0.0 0.2 1.1 2 C pz 0.0 0.0 0.0 0.5 0.0 0.0 2 C px 1.0 0.0 0.3 0.0 0.1 0.0 2 C dxz 0.0 0.4 0.0 0.0 0.0 0.1 2 C dyz 0.0 0.0 0.0 1.8 0.0 0.0 2 C dxy 0.2 0.0 0.5 0.0 0.0 0.0 3 C s 0.0 0.0 0.0 0.4 0.0 0.0 3 C px 0.0 0.0 0.1 0.0 0.0 0.0 3 C dz2 0.0 0.0 0.0 0.7 0.0 0.0 3 C dxz 8.4 3.9 0.9 0.0 0.9 0.9 3 C dyz 0.0 0.0 0.0 1.2 0.0 0.0 3 C dxy 0.1 4.2 17.2 0.0 0.2 1.1 4 C s 0.0 0.0 0.0 0.4 0.0 0.0 4 C px 0.0 0.0 0.1 0.0 0.0 0.0 4 C dz2 0.0 0.0 0.0 0.7 0.0 0.0 4 C dxz 8.4 3.9 0.9 0.0 0.9 0.9 4 C dyz 0.0 0.0 0.0 1.2 0.0 0.0 4 C dxy 0.1 4.2 17.2 0.0 0.2 1.1 5 C pz 0.0 0.0 0.0 0.5 0.0 0.0 5 C px 1.0 0.0 0.3 0.0 0.1 0.0 5 C dxz 0.0 0.4 0.0 0.0 0.0 0.1 5 C dyz 0.0 0.0 0.0 1.8 0.0 0.0 5 C dxy 0.2 0.0 0.5 0.0 0.0 0.0 6 C s 0.0 0.0 0.0 0.1 0.0 0.0 6 C px 0.6 0.7 0.1 0.0 0.0 0.0 6 C py 0.0 0.0 0.0 0.5 0.0 0.0 6 C dz2 0.0 0.0 0.0 2.4 0.0 0.0 6 C dxz 0.1 0.0 0.2 0.0 0.3 0.2 6 C dx2y2 0.0 0.0 0.0 0.7 0.0 0.0 6 C dxy 0.1 0.3 0.2 0.0 0.1 0.1 7 C s 0.0 0.0 0.0 0.1 0.0 0.0 7 C px 0.6 0.7 0.1 0.0 0.0 0.0 7 C py 0.0 0.0 0.0 0.5 0.0 0.0 7 C dz2 0.0 0.0 0.0 2.4 0.0 0.0 7 C dxz 0.1 0.0 0.2 0.0 0.3 0.2 7 C dx2y2 0.0 0.0 0.0 0.7 0.0 0.0 7 C dxy 0.1 0.3 0.2 0.0 0.1 0.1 8 H px 9.7 0.0 0.0 0.0 1.8 0.0 9 C s 0.0 0.0 0.0 0.1 0.0 0.0 9 C px 0.6 0.7 0.1 0.0 0.0 0.0 9 C py 0.0 0.0 0.0 0.5 0.0 0.0 9 C dz2 0.0 0.0 0.0 2.4 0.0 0.0 9 C dxz 0.1 0.0 0.2 0.0 0.3 0.2 9 C dx2y2 0.0 0.0 0.0 0.7 0.0 0.0 9 C dxy 0.1 0.3 0.2 0.0 0.1 0.1 10 C s 0.0 0.0 0.0 0.1 0.0 0.0 10 C px 0.6 0.7 0.1 0.0 0.0 0.0 10 C py 0.0 0.0 0.0 0.5 0.0 0.0 10 C dz2 0.0 0.0 0.0 2.4 0.0 0.0 10 C dxz 0.1 0.0 0.2 0.0 0.3 0.2 10 C dx2y2 0.0 0.0 0.0 0.7 0.0 0.0 10 C dxy 0.1 0.3 0.2 0.0 0.1 0.1 11 H px 9.7 0.0 0.0 0.0 1.8 0.0 12 C s 0.0 0.0 0.0 0.8 0.0 0.0 12 C pz 0.0 0.0 0.0 0.3 0.0 0.0 12 C py 0.0 0.0 0.0 0.5 0.0 0.0 12 C dz2 0.0 0.0 0.0 0.8 0.0 0.0 12 C dxz 2.4 6.0 2.6 0.0 3.0 2.0 12 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 12 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.0 12 C dxy 0.9 2.0 1.5 0.0 8.9 10.8 13 C s 0.0 0.0 0.0 0.8 0.0 0.0 13 C pz 0.0 0.0 0.0 0.3 0.0 0.0 13 C py 0.0 0.0 0.0 0.5 0.0 0.0 13 C dz2 0.0 0.0 0.0 0.8 0.0 0.0 13 C dxz 2.4 6.0 2.6 0.0 3.0 2.0 13 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 13 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.0 13 C dxy 0.9 2.0 1.5 0.0 8.9 10.8 14 H s 0.0 0.0 0.0 0.3 0.0 0.0 14 H px 5.6 4.1 0.2 0.0 1.3 1.0 14 H py 0.0 0.0 0.0 1.2 0.0 0.0 15 H s 0.0 0.0 0.0 0.3 0.0 0.0 15 H px 5.6 4.1 0.2 0.0 1.3 1.0 15 H py 0.0 0.0 0.0 1.2 0.0 0.0 16 C s 0.0 0.0 0.0 0.9 0.0 0.0 16 C pz 0.0 0.0 0.0 0.2 0.0 0.0 16 C px 0.1 0.2 0.1 0.0 0.4 0.3 16 C py 0.0 0.0 0.0 0.4 0.0 0.0 16 C dz2 0.0 0.0 0.0 3.4 0.0 0.0 16 C dxz 0.1 0.2 0.1 0.0 0.2 0.2 16 C dyz 0.0 0.0 0.0 0.9 0.0 0.0 16 C dx2y2 0.0 0.0 0.0 1.1 0.0 0.0 16 C dxy 0.0 0.0 0.0 0.0 0.2 0.3 17 C s 0.0 0.0 0.0 0.9 0.0 0.0 17 C pz 0.0 0.0 0.0 0.2 0.0 0.0 17 C px 0.1 0.2 0.1 0.0 0.4 0.3 17 C py 0.0 0.0 0.0 0.4 0.0 0.0 17 C dz2 0.0 0.0 0.0 3.4 0.0 0.0 17 C dxz 0.1 0.2 0.1 0.0 0.2 0.2 17 C dyz 0.0 0.0 0.0 0.9 0.0 0.0 17 C dx2y2 0.0 0.0 0.0 1.1 0.0 0.0 17 C dxy 0.0 0.0 0.0 0.0 0.2 0.3 18 C s 0.0 0.0 0.0 0.8 0.0 0.0 18 C pz 0.0 0.0 0.0 0.3 0.0 0.0 18 C py 0.0 0.0 0.0 0.5 0.0 0.0 18 C dz2 0.0 0.0 0.0 0.8 0.0 0.0 18 C dxz 2.4 6.0 2.6 0.0 3.0 2.0 18 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 18 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.0 18 C dxy 0.9 2.0 1.5 0.0 8.9 10.8 19 C s 0.0 0.0 0.0 0.8 0.0 0.0 19 C pz 0.0 0.0 0.0 0.3 0.0 0.0 19 C py 0.0 0.0 0.0 0.5 0.0 0.0 19 C dz2 0.0 0.0 0.0 0.8 0.0 0.0 19 C dxz 2.4 6.0 2.6 0.0 3.0 2.0 19 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 19 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.0 19 C dxy 0.9 2.0 1.5 0.0 8.9 10.8 20 H s 0.0 0.0 0.0 0.3 0.0 0.0 20 H px 5.6 4.1 0.2 0.0 1.3 1.0 20 H py 0.0 0.0 0.0 1.2 0.0 0.0 21 H s 0.0 0.0 0.0 0.3 0.0 0.0 21 H px 5.6 4.1 0.2 0.0 1.3 1.0 21 H py 0.0 0.0 0.0 1.2 0.0 0.0 22 C s 0.0 0.0 0.0 0.9 0.0 0.0 22 C pz 0.0 0.0 0.0 0.2 0.0 0.0 22 C px 0.1 0.2 0.1 0.0 0.4 0.3 22 C py 0.0 0.0 0.0 0.4 0.0 0.0 22 C dz2 0.0 0.0 0.0 3.4 0.0 0.0 22 C dxz 0.1 0.2 0.1 0.0 0.2 0.2 22 C dyz 0.0 0.0 0.0 0.9 0.0 0.0 22 C dx2y2 0.0 0.0 0.0 1.1 0.0 0.0 22 C dxy 0.0 0.0 0.0 0.0 0.2 0.3 23 C s 0.0 0.0 0.0 0.9 0.0 0.0 23 C pz 0.0 0.0 0.0 0.2 0.0 0.0 23 C px 0.1 0.2 0.1 0.0 0.4 0.3 23 C py 0.0 0.0 0.0 0.4 0.0 0.0 23 C dz2 0.0 0.0 0.0 3.4 0.0 0.0 23 C dxz 0.1 0.2 0.1 0.0 0.2 0.2 23 C dyz 0.0 0.0 0.0 0.9 0.0 0.0 23 C dx2y2 0.0 0.0 0.0 1.1 0.0 0.0 23 C dxy 0.0 0.0 0.0 0.0 0.2 0.3 24 C pz 0.0 0.0 0.0 0.4 0.0 0.0 24 C py 0.0 0.0 0.0 0.4 0.0 0.0 24 C dxz 0.0 0.2 0.0 0.0 1.3 1.2 24 C dyz 0.0 0.0 0.0 1.3 0.0 0.0 24 C dx2y2 0.0 0.0 0.0 1.7 0.0 0.0 24 C dxy 0.1 0.4 0.1 0.0 6.4 6.2 25 C pz 0.0 0.0 0.0 0.4 0.0 0.0 25 C py 0.0 0.0 0.0 0.4 0.0 0.0 25 C dxz 0.0 0.2 0.0 0.0 1.3 1.2 25 C dyz 0.0 0.0 0.0 1.3 0.0 0.0 25 C dx2y2 0.0 0.0 0.0 1.7 0.0 0.0 25 C dxy 0.1 0.4 0.1 0.0 6.4 6.2 26 H pz 0.0 0.0 0.0 0.8 0.0 0.0 26 H px 1.0 2.7 1.4 0.0 0.7 0.4 27 H pz 0.0 0.0 0.0 0.8 0.0 0.0 27 H px 1.0 2.7 1.4 0.0 0.7 0.4 28 H pz 0.0 0.0 0.0 1.1 0.0 0.0 28 H py 0.0 0.0 0.0 0.3 0.0 0.0 29 H pz 0.0 0.0 0.0 1.1 0.0 0.0 29 H py 0.0 0.0 0.0 0.3 0.0 0.0 30 C pz 0.0 0.0 0.0 0.4 0.0 0.0 30 C py 0.0 0.0 0.0 0.4 0.0 0.0 30 C dxz 0.0 0.2 0.0 0.0 1.3 1.2 30 C dyz 0.0 0.0 0.0 1.3 0.0 0.0 30 C dx2y2 0.0 0.0 0.0 1.7 0.0 0.0 30 C dxy 0.1 0.4 0.1 0.0 6.4 6.2 31 C pz 0.0 0.0 0.0 0.4 0.0 0.0 31 C py 0.0 0.0 0.0 0.4 0.0 0.0 31 C dxz 0.0 0.2 0.0 0.0 1.3 1.2 31 C dyz 0.0 0.0 0.0 1.3 0.0 0.0 31 C dx2y2 0.0 0.0 0.0 1.7 0.0 0.0 31 C dxy 0.1 0.4 0.1 0.0 6.4 6.2 32 H pz 0.0 0.0 0.0 0.8 0.0 0.0 32 H px 1.0 2.7 1.4 0.0 0.7 0.4 33 H pz 0.0 0.0 0.0 0.8 0.0 0.0 33 H px 1.0 2.7 1.4 0.0 0.7 0.4 34 H pz 0.0 0.0 0.0 1.1 0.0 0.0 34 H py 0.0 0.0 0.0 0.3 0.0 0.0 35 H pz 0.0 0.0 0.0 1.1 0.0 0.0 35 H py 0.0 0.0 0.0 0.3 0.0 0.0 288 289 290 291 292 293 2.29191 2.29685 2.29911 2.30252 2.30364 2.30961 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.1 0.0 0.3 0.0 0 C pz 0.0 0.0 0.3 0.0 0.2 0.0 0 C px 0.5 0.1 0.0 0.0 0.0 0.0 0 C py 0.0 0.0 0.0 0.0 0.1 0.0 0 C dxz 0.2 2.0 0.0 2.0 0.0 0.8 0 C dyz 0.0 0.0 0.6 0.0 0.0 0.0 0 C dxy 3.6 0.6 0.0 0.2 0.0 0.2 1 C s 0.0 0.0 0.1 0.0 0.3 0.0 1 C pz 0.0 0.0 0.3 0.0 0.2 0.0 1 C px 0.5 0.1 0.0 0.0 0.0 0.0 1 C py 0.0 0.0 0.0 0.0 0.1 0.0 1 C dxz 0.2 2.0 0.0 2.0 0.0 0.8 1 C dyz 0.0 0.0 0.6 0.0 0.0 0.0 1 C dxy 3.6 0.6 0.0 0.2 0.0 0.2 2 C s 0.0 0.0 2.7 0.0 0.0 0.0 2 C pz 0.0 0.0 0.0 0.0 0.9 0.0 2 C px 0.0 0.1 0.0 0.0 0.0 0.1 2 C py 0.0 0.0 0.1 0.0 0.0 0.0 2 C dz2 0.0 0.0 1.0 0.0 0.0 0.0 2 C dxz 12.8 0.0 0.0 5.4 0.0 0.0 2 C dyz 0.0 0.0 0.0 0.0 2.6 0.0 2 C dx2y2 0.0 0.0 10.9 0.0 0.0 0.0 2 C dxy 0.0 0.3 0.0 0.0 0.0 0.2 3 C s 0.0 0.0 0.1 0.0 0.3 0.0 3 C pz 0.0 0.0 0.3 0.0 0.2 0.0 3 C px 0.5 0.1 0.0 0.0 0.0 0.0 3 C py 0.0 0.0 0.0 0.0 0.1 0.0 3 C dxz 0.2 2.0 0.0 2.0 0.0 0.8 3 C dyz 0.0 0.0 0.6 0.0 0.0 0.0 3 C dxy 3.6 0.6 0.0 0.2 0.0 0.2 4 C s 0.0 0.0 0.1 0.0 0.3 0.0 4 C pz 0.0 0.0 0.3 0.0 0.2 0.0 4 C px 0.5 0.1 0.0 0.0 0.0 0.0 4 C py 0.0 0.0 0.0 0.0 0.1 0.0 4 C dxz 0.2 2.0 0.0 2.0 0.0 0.8 4 C dyz 0.0 0.0 0.6 0.0 0.0 0.0 4 C dxy 3.6 0.6 0.0 0.2 0.0 0.2 5 C s 0.0 0.0 2.7 0.0 0.0 0.0 5 C pz 0.0 0.0 0.0 0.0 0.9 0.0 5 C px 0.0 0.1 0.0 0.0 0.0 0.1 5 C py 0.0 0.0 0.1 0.0 0.0 0.0 5 C dz2 0.0 0.0 1.0 0.0 0.0 0.0 5 C dxz 12.8 0.0 0.0 5.4 0.0 0.0 5 C dyz 0.0 0.0 0.0 0.0 2.6 0.0 5 C dx2y2 0.0 0.0 10.9 0.0 0.0 0.0 5 C dxy 0.0 0.3 0.0 0.0 0.0 0.2 6 C s 0.0 0.0 1.2 0.0 1.2 0.0 6 C pz 0.0 0.0 0.4 0.0 0.1 0.0 6 C px 0.0 0.0 0.0 0.1 0.0 0.0 6 C py 0.0 0.0 0.0 0.0 0.2 0.0 6 C dz2 0.0 0.0 0.2 0.0 1.1 0.0 6 C dxz 7.8 8.0 0.0 0.4 0.0 4.1 6 C dyz 0.0 0.0 1.2 0.0 0.1 0.0 6 C dx2y2 0.0 0.0 3.9 0.0 6.9 0.0 6 C dxy 0.0 0.0 0.0 0.2 0.0 0.1 7 C s 0.0 0.0 1.2 0.0 1.2 0.0 7 C pz 0.0 0.0 0.4 0.0 0.1 0.0 7 C px 0.0 0.0 0.0 0.1 0.0 0.0 7 C py 0.0 0.0 0.0 0.0 0.2 0.0 7 C dz2 0.0 0.0 0.2 0.0 1.1 0.0 7 C dxz 7.8 8.0 0.0 0.4 0.0 4.1 7 C dyz 0.0 0.0 1.2 0.0 0.1 0.0 7 C dx2y2 0.0 0.0 3.9 0.0 6.9 0.0 7 C dxy 0.0 0.0 0.0 0.2 0.0 0.1 8 H s 0.0 0.0 1.6 0.0 0.0 0.0 8 H px 0.0 4.0 0.0 0.0 0.0 2.3 8 H py 0.0 0.0 5.7 0.0 0.0 0.0 9 C s 0.0 0.0 1.2 0.0 1.2 0.0 9 C pz 0.0 0.0 0.4 0.0 0.1 0.0 9 C px 0.0 0.0 0.0 0.1 0.0 0.0 9 C py 0.0 0.0 0.0 0.0 0.2 0.0 9 C dz2 0.0 0.0 0.2 0.0 1.1 0.0 9 C dxz 7.8 8.0 0.0 0.4 0.0 4.1 9 C dyz 0.0 0.0 1.2 0.0 0.1 0.0 9 C dx2y2 0.0 0.0 3.9 0.0 6.9 0.0 9 C dxy 0.0 0.0 0.0 0.2 0.0 0.1 10 C s 0.0 0.0 1.2 0.0 1.2 0.0 10 C pz 0.0 0.0 0.4 0.0 0.1 0.0 10 C px 0.0 0.0 0.0 0.1 0.0 0.0 10 C py 0.0 0.0 0.0 0.0 0.2 0.0 10 C dz2 0.0 0.0 0.2 0.0 1.1 0.0 10 C dxz 7.8 8.0 0.0 0.4 0.0 4.1 10 C dyz 0.0 0.0 1.2 0.0 0.1 0.0 10 C dx2y2 0.0 0.0 3.9 0.0 6.9 0.0 10 C dxy 0.0 0.0 0.0 0.2 0.0 0.1 11 H s 0.0 0.0 1.6 0.0 0.0 0.0 11 H px 0.0 4.0 0.0 0.0 0.0 2.3 11 H py 0.0 0.0 5.7 0.0 0.0 0.0 12 C s 0.0 0.0 0.3 0.0 0.1 0.0 12 C pz 0.0 0.0 0.0 0.0 0.3 0.0 12 C px 0.2 0.3 0.0 0.1 0.0 0.0 12 C py 0.0 0.0 0.1 0.0 0.1 0.0 12 C dxz 0.8 0.1 0.0 1.2 0.0 4.7 12 C dyz 0.0 0.0 0.1 0.0 0.2 0.0 12 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 12 C dxy 1.5 2.2 0.0 0.9 0.0 0.0 13 C s 0.0 0.0 0.3 0.0 0.1 0.0 13 C pz 0.0 0.0 0.0 0.0 0.3 0.0 13 C px 0.2 0.3 0.0 0.1 0.0 0.0 13 C py 0.0 0.0 0.1 0.0 0.1 0.0 13 C dxz 0.8 0.1 0.0 1.2 0.0 4.7 13 C dyz 0.0 0.0 0.1 0.0 0.2 0.0 13 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 13 C dxy 1.5 2.2 0.0 0.9 0.0 0.0 14 H s 0.0 0.0 0.6 0.0 1.1 0.0 14 H px 0.9 0.5 0.0 3.6 0.0 1.2 14 H py 0.0 0.0 1.9 0.0 3.9 0.0 15 H s 0.0 0.0 0.6 0.0 1.1 0.0 15 H px 0.9 0.5 0.0 3.6 0.0 1.2 15 H py 0.0 0.0 1.9 0.0 3.9 0.0 16 C s 0.0 0.0 0.0 0.0 0.7 0.0 16 C pz 0.0 0.0 0.1 0.0 0.3 0.0 16 C dz2 0.0 0.0 0.5 0.0 0.0 0.0 16 C dxz 1.3 5.5 0.0 9.5 0.0 8.2 16 C dyz 0.0 0.0 0.5 0.0 1.1 0.0 16 C dx2y2 0.0 0.0 0.0 0.0 2.7 0.0 16 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 17 C s 0.0 0.0 0.0 0.0 0.7 0.0 17 C pz 0.0 0.0 0.1 0.0 0.3 0.0 17 C dz2 0.0 0.0 0.5 0.0 0.0 0.0 17 C dxz 1.3 5.5 0.0 9.5 0.0 8.2 17 C dyz 0.0 0.0 0.5 0.0 1.1 0.0 17 C dx2y2 0.0 0.0 0.0 0.0 2.7 0.0 17 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 18 C s 0.0 0.0 0.3 0.0 0.1 0.0 18 C pz 0.0 0.0 0.0 0.0 0.3 0.0 18 C px 0.2 0.3 0.0 0.1 0.0 0.0 18 C py 0.0 0.0 0.1 0.0 0.1 0.0 18 C dxz 0.8 0.1 0.0 1.2 0.0 4.7 18 C dyz 0.0 0.0 0.1 0.0 0.2 0.0 18 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 18 C dxy 1.5 2.2 0.0 0.9 0.0 0.0 19 C s 0.0 0.0 0.3 0.0 0.1 0.0 19 C pz 0.0 0.0 0.0 0.0 0.3 0.0 19 C px 0.2 0.3 0.0 0.1 0.0 0.0 19 C py 0.0 0.0 0.1 0.0 0.1 0.0 19 C dxz 0.8 0.1 0.0 1.2 0.0 4.7 19 C dyz 0.0 0.0 0.1 0.0 0.2 0.0 19 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 19 C dxy 1.5 2.2 0.0 0.9 0.0 0.0 20 H s 0.0 0.0 0.6 0.0 1.1 0.0 20 H px 0.9 0.5 0.0 3.6 0.0 1.2 20 H py 0.0 0.0 1.9 0.0 3.9 0.0 21 H s 0.0 0.0 0.6 0.0 1.1 0.0 21 H px 0.9 0.5 0.0 3.6 0.0 1.2 21 H py 0.0 0.0 1.9 0.0 3.9 0.0 22 C s 0.0 0.0 0.0 0.0 0.7 0.0 22 C pz 0.0 0.0 0.1 0.0 0.3 0.0 22 C dz2 0.0 0.0 0.5 0.0 0.0 0.0 22 C dxz 1.3 5.5 0.0 9.5 0.0 8.2 22 C dyz 0.0 0.0 0.5 0.0 1.1 0.0 22 C dx2y2 0.0 0.0 0.0 0.0 2.7 0.0 22 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 23 C s 0.0 0.0 0.0 0.0 0.7 0.0 23 C pz 0.0 0.0 0.1 0.0 0.3 0.0 23 C dz2 0.0 0.0 0.5 0.0 0.0 0.0 23 C dxz 1.3 5.5 0.0 9.5 0.0 8.2 23 C dyz 0.0 0.0 0.5 0.0 1.1 0.0 23 C dx2y2 0.0 0.0 0.0 0.0 2.7 0.0 23 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 24 C px 0.0 0.2 0.0 0.3 0.0 0.2 24 C py 0.0 0.0 0.1 0.0 0.1 0.0 24 C dxz 0.3 0.8 0.0 1.0 0.0 0.6 24 C dyz 0.0 0.0 0.1 0.0 0.2 0.0 24 C dxy 0.3 1.1 0.0 1.8 0.0 1.6 25 C px 0.0 0.2 0.0 0.3 0.0 0.2 25 C py 0.0 0.0 0.1 0.0 0.1 0.0 25 C dxz 0.3 0.8 0.0 1.0 0.0 0.6 25 C dyz 0.0 0.0 0.1 0.0 0.2 0.0 25 C dxy 0.3 1.1 0.0 1.8 0.0 1.6 26 H s 0.0 0.0 0.0 0.0 0.3 0.0 26 H px 1.0 1.0 0.0 0.1 0.0 0.6 26 H py 0.0 0.0 0.0 0.0 1.0 0.0 27 H s 0.0 0.0 0.0 0.0 0.3 0.0 27 H px 1.0 1.0 0.0 0.1 0.0 0.6 27 H py 0.0 0.0 0.0 0.0 1.0 0.0 28 H pz 0.0 0.0 0.2 0.0 0.5 0.0 28 H px 0.1 0.4 0.0 0.9 0.0 1.2 28 H py 0.0 0.0 1.2 0.0 0.1 0.0 29 H pz 0.0 0.0 0.2 0.0 0.5 0.0 29 H px 0.1 0.4 0.0 0.9 0.0 1.2 29 H py 0.0 0.0 1.2 0.0 0.1 0.0 30 C px 0.0 0.2 0.0 0.3 0.0 0.2 30 C py 0.0 0.0 0.1 0.0 0.1 0.0 30 C dxz 0.3 0.8 0.0 1.0 0.0 0.6 30 C dyz 0.0 0.0 0.1 0.0 0.2 0.0 30 C dxy 0.3 1.1 0.0 1.8 0.0 1.6 31 C px 0.0 0.2 0.0 0.3 0.0 0.2 31 C py 0.0 0.0 0.1 0.0 0.1 0.0 31 C dxz 0.3 0.8 0.0 1.0 0.0 0.6 31 C dyz 0.0 0.0 0.1 0.0 0.2 0.0 31 C dxy 0.3 1.1 0.0 1.8 0.0 1.6 32 H s 0.0 0.0 0.0 0.0 0.3 0.0 32 H px 1.0 1.0 0.0 0.1 0.0 0.6 32 H py 0.0 0.0 0.0 0.0 1.0 0.0 33 H s 0.0 0.0 0.0 0.0 0.3 0.0 33 H px 1.0 1.0 0.0 0.1 0.0 0.6 33 H py 0.0 0.0 0.0 0.0 1.0 0.0 34 H pz 0.0 0.0 0.2 0.0 0.5 0.0 34 H px 0.1 0.4 0.0 0.9 0.0 1.2 34 H py 0.0 0.0 1.2 0.0 0.1 0.0 35 H pz 0.0 0.0 0.2 0.0 0.5 0.0 35 H px 0.1 0.4 0.0 0.9 0.0 1.2 35 H py 0.0 0.0 1.2 0.0 0.1 0.0 294 295 296 297 298 299 2.31883 2.32216 2.33889 2.33976 2.34082 2.36272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.2 0.1 0.3 2.3 0.1 0 C pz 0.0 0.2 0.1 0.1 0.0 0.2 0 C py 0.0 0.1 0.1 0.1 1.6 0.0 0 C dz2 0.0 0.1 0.1 0.4 0.8 0.6 0 C dxz 5.6 0.0 0.0 0.0 0.0 0.0 0 C dyz 0.0 0.0 0.2 0.4 0.6 0.1 0 C dx2y2 0.0 0.0 0.1 0.3 1.5 0.0 1 C s 0.0 0.2 0.1 0.3 2.3 0.1 1 C pz 0.0 0.2 0.1 0.1 0.0 0.2 1 C py 0.0 0.1 0.1 0.1 1.6 0.0 1 C dz2 0.0 0.1 0.1 0.4 0.8 0.6 1 C dxz 5.6 0.0 0.0 0.0 0.0 0.0 1 C dyz 0.0 0.0 0.2 0.4 0.6 0.1 1 C dx2y2 0.0 0.0 0.1 0.3 1.5 0.0 2 C s 0.0 0.1 0.0 0.0 2.3 0.0 2 C pz 0.0 0.0 0.0 0.3 0.0 0.0 2 C py 0.0 0.1 0.1 0.0 0.7 0.0 2 C dz2 0.0 0.4 0.5 0.0 7.6 0.0 2 C dxz 8.5 0.0 0.0 0.0 0.0 0.0 2 C dyz 0.0 0.0 0.0 0.5 0.0 0.1 2 C dx2y2 0.0 1.3 0.1 0.0 0.9 0.0 3 C s 0.0 0.2 0.1 0.3 2.3 0.1 3 C pz 0.0 0.2 0.1 0.1 0.0 0.2 3 C py 0.0 0.1 0.1 0.1 1.6 0.0 3 C dz2 0.0 0.1 0.1 0.4 0.8 0.6 3 C dxz 5.6 0.0 0.0 0.0 0.0 0.0 3 C dyz 0.0 0.0 0.2 0.4 0.6 0.1 3 C dx2y2 0.0 0.0 0.1 0.3 1.5 0.0 4 C s 0.0 0.2 0.1 0.3 2.3 0.1 4 C pz 0.0 0.2 0.1 0.1 0.0 0.2 4 C py 0.0 0.1 0.1 0.1 1.6 0.0 4 C dz2 0.0 0.1 0.1 0.4 0.8 0.6 4 C dxz 5.6 0.0 0.0 0.0 0.0 0.0 4 C dyz 0.0 0.0 0.2 0.4 0.6 0.1 4 C dx2y2 0.0 0.0 0.1 0.3 1.5 0.0 5 C s 0.0 0.1 0.0 0.0 2.3 0.0 5 C pz 0.0 0.0 0.0 0.3 0.0 0.0 5 C py 0.0 0.1 0.1 0.0 0.7 0.0 5 C dz2 0.0 0.4 0.5 0.0 7.6 0.0 5 C dxz 8.5 0.0 0.0 0.0 0.0 0.0 5 C dyz 0.0 0.0 0.0 0.5 0.0 0.1 5 C dx2y2 0.0 1.3 0.1 0.0 0.9 0.0 6 C s 0.0 0.5 0.5 3.6 0.4 0.0 6 C pz 0.0 1.1 0.4 0.2 0.1 0.4 6 C py 0.0 0.1 0.1 0.4 0.3 0.1 6 C dz2 0.0 0.0 0.2 2.0 2.9 0.3 6 C dxz 5.9 0.0 0.0 0.0 0.0 0.0 6 C dyz 0.0 3.9 1.4 0.5 0.0 0.9 6 C dx2y2 0.0 1.4 2.0 3.6 0.0 0.1 7 C s 0.0 0.5 0.5 3.6 0.4 0.0 7 C pz 0.0 1.1 0.4 0.2 0.1 0.4 7 C py 0.0 0.1 0.1 0.4 0.3 0.1 7 C dz2 0.0 0.0 0.2 2.0 2.9 0.3 7 C dxz 5.9 0.0 0.0 0.0 0.0 0.0 7 C dyz 0.0 3.9 1.4 0.5 0.0 0.9 7 C dx2y2 0.0 1.4 2.0 3.6 0.0 0.1 8 H s 0.0 0.3 0.1 0.0 0.0 0.0 8 H pz 0.0 0.0 0.0 2.3 0.0 0.8 8 H py 0.0 0.7 0.2 0.0 0.6 0.0 9 C s 0.0 0.5 0.5 3.6 0.4 0.0 9 C pz 0.0 1.1 0.4 0.2 0.1 0.4 9 C py 0.0 0.1 0.1 0.4 0.3 0.1 9 C dz2 0.0 0.0 0.2 2.0 2.9 0.3 9 C dxz 5.9 0.0 0.0 0.0 0.0 0.0 9 C dyz 0.0 3.9 1.4 0.5 0.0 0.9 9 C dx2y2 0.0 1.4 2.0 3.6 0.0 0.1 10 C s 0.0 0.5 0.5 3.6 0.4 0.0 10 C pz 0.0 1.1 0.4 0.2 0.1 0.4 10 C py 0.0 0.1 0.1 0.4 0.3 0.1 10 C dz2 0.0 0.0 0.2 2.0 2.9 0.3 10 C dxz 5.9 0.0 0.0 0.0 0.0 0.0 10 C dyz 0.0 3.9 1.4 0.5 0.0 0.9 10 C dx2y2 0.0 1.4 2.0 3.6 0.0 0.1 11 H s 0.0 0.3 0.1 0.0 0.0 0.0 11 H pz 0.0 0.0 0.0 2.3 0.0 0.8 11 H py 0.0 0.7 0.2 0.0 0.6 0.0 12 C s 0.0 0.1 0.1 0.2 0.5 0.3 12 C pz 0.0 1.7 0.4 1.0 0.0 0.0 12 C py 0.0 0.2 0.0 0.1 0.4 0.3 12 C dz2 0.0 0.1 0.0 0.5 0.0 0.0 12 C dxz 3.3 0.0 0.0 0.0 0.0 0.0 12 C dyz 0.0 0.3 0.1 1.0 2.0 0.3 12 C dx2y2 0.0 0.1 0.0 0.2 0.2 0.4 13 C s 0.0 0.1 0.1 0.2 0.5 0.3 13 C pz 0.0 1.7 0.4 1.0 0.0 0.0 13 C py 0.0 0.2 0.0 0.1 0.4 0.3 13 C dz2 0.0 0.1 0.0 0.5 0.0 0.0 13 C dxz 3.3 0.0 0.0 0.0 0.0 0.0 13 C dyz 0.0 0.3 0.1 1.0 2.0 0.3 13 C dx2y2 0.0 0.1 0.0 0.2 0.2 0.4 14 H s 0.0 0.1 0.2 0.1 0.0 0.0 14 H pz 0.0 0.4 0.0 0.2 0.5 0.4 14 H px 0.1 0.0 0.0 0.0 0.0 0.0 14 H py 0.0 0.7 1.1 0.3 0.7 0.1 15 H s 0.0 0.1 0.2 0.1 0.0 0.0 15 H pz 0.0 0.4 0.0 0.2 0.5 0.4 15 H px 0.1 0.0 0.0 0.0 0.0 0.0 15 H py 0.0 0.7 1.1 0.3 0.7 0.1 16 C s 0.0 1.8 1.4 0.8 0.0 0.5 16 C pz 0.0 0.4 0.1 0.3 0.2 0.1 16 C py 0.0 0.2 0.2 0.1 0.0 0.0 16 C dz2 0.0 1.3 1.1 0.2 0.1 2.4 16 C dxz 3.0 0.0 0.0 0.0 0.0 0.0 16 C dyz 0.0 1.7 0.2 0.8 0.0 0.8 16 C dx2y2 0.0 3.2 5.7 1.2 0.0 1.7 16 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 17 C s 0.0 1.8 1.4 0.8 0.0 0.5 17 C pz 0.0 0.4 0.1 0.3 0.2 0.1 17 C py 0.0 0.2 0.2 0.1 0.0 0.0 17 C dz2 0.0 1.3 1.1 0.2 0.1 2.4 17 C dxz 3.0 0.0 0.0 0.0 0.0 0.0 17 C dyz 0.0 1.7 0.2 0.8 0.0 0.8 17 C dx2y2 0.0 3.2 5.7 1.2 0.0 1.7 17 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 18 C s 0.0 0.1 0.1 0.2 0.5 0.3 18 C pz 0.0 1.7 0.4 1.0 0.0 0.0 18 C py 0.0 0.2 0.0 0.1 0.4 0.3 18 C dz2 0.0 0.1 0.0 0.5 0.0 0.0 18 C dxz 3.3 0.0 0.0 0.0 0.0 0.0 18 C dyz 0.0 0.3 0.1 1.0 2.0 0.3 18 C dx2y2 0.0 0.1 0.0 0.2 0.2 0.4 19 C s 0.0 0.1 0.1 0.2 0.5 0.3 19 C pz 0.0 1.7 0.4 1.0 0.0 0.0 19 C py 0.0 0.2 0.0 0.1 0.4 0.3 19 C dz2 0.0 0.1 0.0 0.5 0.0 0.0 19 C dxz 3.3 0.0 0.0 0.0 0.0 0.0 19 C dyz 0.0 0.3 0.1 1.0 2.0 0.3 19 C dx2y2 0.0 0.1 0.0 0.2 0.2 0.4 20 H s 0.0 0.1 0.2 0.1 0.0 0.0 20 H pz 0.0 0.4 0.0 0.2 0.5 0.4 20 H px 0.1 0.0 0.0 0.0 0.0 0.0 20 H py 0.0 0.7 1.1 0.3 0.7 0.1 21 H s 0.0 0.1 0.2 0.1 0.0 0.0 21 H pz 0.0 0.4 0.0 0.2 0.5 0.4 21 H px 0.1 0.0 0.0 0.0 0.0 0.0 21 H py 0.0 0.7 1.1 0.3 0.7 0.1 22 C s 0.0 1.8 1.4 0.8 0.0 0.5 22 C pz 0.0 0.4 0.1 0.3 0.2 0.1 22 C py 0.0 0.2 0.2 0.1 0.0 0.0 22 C dz2 0.0 1.3 1.1 0.2 0.1 2.4 22 C dxz 3.0 0.0 0.0 0.0 0.0 0.0 22 C dyz 0.0 1.7 0.2 0.8 0.0 0.8 22 C dx2y2 0.0 3.2 5.7 1.2 0.0 1.7 22 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 23 C s 0.0 1.8 1.4 0.8 0.0 0.5 23 C pz 0.0 0.4 0.1 0.3 0.2 0.1 23 C py 0.0 0.2 0.2 0.1 0.0 0.0 23 C dz2 0.0 1.3 1.1 0.2 0.1 2.4 23 C dxz 3.0 0.0 0.0 0.0 0.0 0.0 23 C dyz 0.0 1.7 0.2 0.8 0.0 0.8 23 C dx2y2 0.0 3.2 5.7 1.2 0.0 1.7 23 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 24 C s 0.0 0.4 0.2 0.3 0.1 0.4 24 C pz 0.0 0.0 0.0 0.0 0.1 0.2 24 C py 0.0 0.4 0.2 0.2 0.0 0.4 24 C dz2 0.0 0.0 0.5 0.1 0.6 0.2 24 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 24 C dyz 0.0 0.1 0.9 0.8 1.0 0.9 24 C dx2y2 0.0 2.1 0.0 1.2 0.0 0.1 24 C dxy 0.6 0.0 0.0 0.0 0.0 0.0 25 C s 0.0 0.4 0.2 0.3 0.1 0.4 25 C pz 0.0 0.0 0.0 0.0 0.1 0.2 25 C py 0.0 0.4 0.2 0.2 0.0 0.4 25 C dz2 0.0 0.0 0.5 0.1 0.6 0.2 25 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 25 C dyz 0.0 0.1 0.9 0.8 1.0 0.9 25 C dx2y2 0.0 2.1 0.0 1.2 0.0 0.1 25 C dxy 0.6 0.0 0.0 0.0 0.0 0.0 26 H s 0.0 0.2 0.9 0.0 0.0 0.4 26 H pz 0.0 0.0 0.0 0.7 0.6 0.2 26 H px 1.1 0.0 0.0 0.0 0.0 0.0 26 H py 0.0 0.2 3.8 0.2 0.0 2.3 27 H s 0.0 0.2 0.9 0.0 0.0 0.4 27 H pz 0.0 0.0 0.0 0.7 0.6 0.2 27 H px 1.1 0.0 0.0 0.0 0.0 0.0 27 H py 0.0 0.2 3.8 0.2 0.0 2.3 28 H s 0.0 0.1 0.2 0.3 0.2 0.2 28 H pz 0.0 0.1 0.1 0.6 1.3 0.6 28 H px 0.8 0.0 0.0 0.0 0.0 0.0 28 H py 0.0 0.1 2.2 0.0 0.0 8.4 29 H s 0.0 0.1 0.2 0.3 0.2 0.2 29 H pz 0.0 0.1 0.1 0.6 1.3 0.6 29 H px 0.8 0.0 0.0 0.0 0.0 0.0 29 H py 0.0 0.1 2.2 0.0 0.0 8.4 30 C s 0.0 0.4 0.2 0.3 0.1 0.4 30 C pz 0.0 0.0 0.0 0.0 0.1 0.2 30 C py 0.0 0.4 0.2 0.2 0.0 0.4 30 C dz2 0.0 0.0 0.5 0.1 0.6 0.2 30 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 30 C dyz 0.0 0.1 0.9 0.8 1.0 0.9 30 C dx2y2 0.0 2.1 0.0 1.2 0.0 0.1 30 C dxy 0.6 0.0 0.0 0.0 0.0 0.0 31 C s 0.0 0.4 0.2 0.3 0.1 0.4 31 C pz 0.0 0.0 0.0 0.0 0.1 0.2 31 C py 0.0 0.4 0.2 0.2 0.0 0.4 31 C dz2 0.0 0.0 0.5 0.1 0.6 0.2 31 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 31 C dyz 0.0 0.1 0.9 0.8 1.0 0.9 31 C dx2y2 0.0 2.1 0.0 1.2 0.0 0.1 31 C dxy 0.6 0.0 0.0 0.0 0.0 0.0 32 H s 0.0 0.2 0.9 0.0 0.0 0.4 32 H pz 0.0 0.0 0.0 0.7 0.6 0.2 32 H px 1.1 0.0 0.0 0.0 0.0 0.0 32 H py 0.0 0.2 3.8 0.2 0.0 2.3 33 H s 0.0 0.2 0.9 0.0 0.0 0.4 33 H pz 0.0 0.0 0.0 0.7 0.6 0.2 33 H px 1.1 0.0 0.0 0.0 0.0 0.0 33 H py 0.0 0.2 3.8 0.2 0.0 2.3 34 H s 0.0 0.1 0.2 0.3 0.2 0.2 34 H pz 0.0 0.1 0.1 0.6 1.3 0.6 34 H px 0.8 0.0 0.0 0.0 0.0 0.0 34 H py 0.0 0.1 2.2 0.0 0.0 8.4 35 H s 0.0 0.1 0.2 0.3 0.2 0.2 35 H pz 0.0 0.1 0.1 0.6 1.3 0.6 35 H px 0.8 0.0 0.0 0.0 0.0 0.0 35 H py 0.0 0.1 2.2 0.0 0.0 8.4 300 301 302 303 304 305 2.37663 2.38337 2.38823 2.38960 2.41860 2.41991 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.0 0.0 0.0 0.0 0.0 0 C pz 1.9 1.2 0.0 0.0 0.0 0.1 0 C py 0.0 0.0 0.0 0.0 0.0 0.1 0 C dz2 0.0 0.1 0.0 0.0 0.0 1.1 0 C dxz 0.0 0.0 0.0 0.2 1.6 0.0 0 C dyz 2.1 0.8 0.0 0.0 0.0 0.0 1 C s 0.1 0.0 0.0 0.0 0.0 0.0 1 C pz 1.9 1.2 0.0 0.0 0.0 0.1 1 C py 0.0 0.0 0.0 0.0 0.0 0.1 1 C dz2 0.0 0.1 0.0 0.0 0.0 1.1 1 C dxz 0.0 0.0 0.0 0.2 1.6 0.0 1 C dyz 2.1 0.8 0.0 0.0 0.0 0.0 2 C s 0.0 5.8 0.0 0.0 0.0 0.3 2 C pz 2.8 0.0 0.0 0.0 0.0 0.0 2 C py 0.0 0.6 0.0 0.0 0.0 0.4 2 C dz2 0.0 0.9 0.0 0.0 0.0 1.0 2 C dxz 0.0 0.0 0.0 0.1 1.9 0.0 2 C dyz 7.5 0.0 0.0 0.0 0.0 0.0 2 C dx2y2 0.0 7.0 0.0 0.0 0.0 2.3 3 C s 0.1 0.0 0.0 0.0 0.0 0.0 3 C pz 1.9 1.2 0.0 0.0 0.0 0.1 3 C py 0.0 0.0 0.0 0.0 0.0 0.1 3 C dz2 0.0 0.1 0.0 0.0 0.0 1.1 3 C dxz 0.0 0.0 0.0 0.2 1.6 0.0 3 C dyz 2.1 0.8 0.0 0.0 0.0 0.0 4 C s 0.1 0.0 0.0 0.0 0.0 0.0 4 C pz 1.9 1.2 0.0 0.0 0.0 0.1 4 C py 0.0 0.0 0.0 0.0 0.0 0.1 4 C dz2 0.0 0.1 0.0 0.0 0.0 1.1 4 C dxz 0.0 0.0 0.0 0.2 1.6 0.0 4 C dyz 2.1 0.8 0.0 0.0 0.0 0.0 5 C s 0.0 5.8 0.0 0.0 0.0 0.3 5 C pz 2.8 0.0 0.0 0.0 0.0 0.0 5 C py 0.0 0.6 0.0 0.0 0.0 0.4 5 C dz2 0.0 0.9 0.0 0.0 0.0 1.0 5 C dxz 0.0 0.0 0.0 0.1 1.9 0.0 5 C dyz 7.5 0.0 0.0 0.0 0.0 0.0 5 C dx2y2 0.0 7.0 0.0 0.0 0.0 2.3 6 C s 0.7 2.8 0.0 0.0 0.0 0.0 6 C pz 1.2 0.5 0.0 0.0 0.0 0.1 6 C px 0.0 0.0 0.0 0.0 0.1 0.0 6 C py 0.0 0.3 0.0 0.0 0.0 0.1 6 C dz2 0.2 1.3 0.0 0.0 0.0 0.3 6 C dxz 0.0 0.0 0.3 0.5 0.9 0.0 6 C dyz 3.1 0.7 0.0 0.0 0.0 0.8 6 C dx2y2 1.3 2.7 0.0 0.0 0.0 0.0 6 C dxy 0.0 0.0 0.1 0.0 0.8 0.0 7 C s 0.7 2.8 0.0 0.0 0.0 0.0 7 C pz 1.2 0.5 0.0 0.0 0.0 0.1 7 C px 0.0 0.0 0.0 0.0 0.1 0.0 7 C py 0.0 0.3 0.0 0.0 0.0 0.1 7 C dz2 0.2 1.3 0.0 0.0 0.0 0.3 7 C dxz 0.0 0.0 0.3 0.5 0.9 0.0 7 C dyz 3.1 0.7 0.0 0.0 0.0 0.8 7 C dx2y2 1.3 2.7 0.0 0.0 0.0 0.0 7 C dxy 0.0 0.0 0.1 0.0 0.8 0.0 8 H s 0.0 0.2 0.0 0.0 0.0 0.3 8 H pz 1.1 0.0 0.0 0.0 0.0 0.0 8 H px 0.0 0.0 0.4 0.0 0.0 0.0 8 H py 0.0 2.3 0.0 0.0 0.0 2.1 9 C s 0.7 2.8 0.0 0.0 0.0 0.0 9 C pz 1.2 0.5 0.0 0.0 0.0 0.1 9 C px 0.0 0.0 0.0 0.0 0.1 0.0 9 C py 0.0 0.3 0.0 0.0 0.0 0.1 9 C dz2 0.2 1.3 0.0 0.0 0.0 0.3 9 C dxz 0.0 0.0 0.3 0.5 0.9 0.0 9 C dyz 3.1 0.7 0.0 0.0 0.0 0.8 9 C dx2y2 1.3 2.7 0.0 0.0 0.0 0.0 9 C dxy 0.0 0.0 0.1 0.0 0.8 0.0 10 C s 0.7 2.8 0.0 0.0 0.0 0.0 10 C pz 1.2 0.5 0.0 0.0 0.0 0.1 10 C px 0.0 0.0 0.0 0.0 0.1 0.0 10 C py 0.0 0.3 0.0 0.0 0.0 0.1 10 C dz2 0.2 1.3 0.0 0.0 0.0 0.3 10 C dxz 0.0 0.0 0.3 0.5 0.9 0.0 10 C dyz 3.1 0.7 0.0 0.0 0.0 0.8 10 C dx2y2 1.3 2.7 0.0 0.0 0.0 0.0 10 C dxy 0.0 0.0 0.1 0.0 0.8 0.0 11 H s 0.0 0.2 0.0 0.0 0.0 0.3 11 H pz 1.1 0.0 0.0 0.0 0.0 0.0 11 H px 0.0 0.0 0.4 0.0 0.0 0.0 11 H py 0.0 2.3 0.0 0.0 0.0 2.1 12 C s 0.4 0.4 0.0 0.0 0.0 0.0 12 C pz 0.3 0.1 0.0 0.0 0.0 0.6 12 C py 0.2 0.0 0.0 0.0 0.0 0.1 12 C dz2 0.1 0.7 0.0 0.0 0.0 0.0 12 C dxz 0.0 0.0 0.4 0.5 0.1 0.0 12 C dyz 1.1 0.1 0.0 0.0 0.0 0.8 12 C dx2y2 0.3 0.3 0.0 0.0 0.0 0.2 12 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 13 C s 0.4 0.4 0.0 0.0 0.0 0.0 13 C pz 0.3 0.1 0.0 0.0 0.0 0.6 13 C py 0.2 0.0 0.0 0.0 0.0 0.1 13 C dz2 0.1 0.7 0.0 0.0 0.0 0.0 13 C dxz 0.0 0.0 0.4 0.5 0.1 0.0 13 C dyz 1.1 0.1 0.0 0.0 0.0 0.8 13 C dx2y2 0.3 0.3 0.0 0.0 0.0 0.2 13 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 14 H s 0.1 0.0 0.0 0.0 0.0 0.0 14 H pz 0.3 1.6 0.0 0.0 0.0 0.2 14 H px 0.0 0.0 0.5 0.2 4.2 0.0 14 H py 0.2 0.5 0.0 0.0 0.0 0.1 15 H s 0.1 0.0 0.0 0.0 0.0 0.0 15 H pz 0.3 1.6 0.0 0.0 0.0 0.2 15 H px 0.0 0.0 0.5 0.2 4.2 0.0 15 H py 0.2 0.5 0.0 0.0 0.0 0.1 16 C s 0.5 0.0 0.0 0.0 0.0 0.2 16 C pz 0.1 0.1 0.0 0.0 0.0 0.1 16 C px 0.0 0.0 0.1 0.1 0.2 0.0 16 C py 0.0 0.0 0.0 0.0 0.0 0.1 16 C dz2 0.4 0.0 0.0 0.0 0.0 1.0 16 C dxz 0.0 0.0 0.4 0.4 0.1 0.0 16 C dyz 0.0 0.1 0.0 0.0 0.0 1.6 16 C dx2y2 0.6 0.0 0.0 0.0 0.0 0.3 16 C dxy 0.0 0.0 1.2 1.1 2.4 0.0 17 C s 0.5 0.0 0.0 0.0 0.0 0.2 17 C pz 0.1 0.1 0.0 0.0 0.0 0.1 17 C px 0.0 0.0 0.1 0.1 0.2 0.0 17 C py 0.0 0.0 0.0 0.0 0.0 0.1 17 C dz2 0.4 0.0 0.0 0.0 0.0 1.0 17 C dxz 0.0 0.0 0.4 0.4 0.1 0.0 17 C dyz 0.0 0.1 0.0 0.0 0.0 1.6 17 C dx2y2 0.6 0.0 0.0 0.0 0.0 0.3 17 C dxy 0.0 0.0 1.2 1.1 2.4 0.0 18 C s 0.4 0.4 0.0 0.0 0.0 0.0 18 C pz 0.3 0.1 0.0 0.0 0.0 0.6 18 C py 0.2 0.0 0.0 0.0 0.0 0.1 18 C dz2 0.1 0.7 0.0 0.0 0.0 0.0 18 C dxz 0.0 0.0 0.4 0.5 0.1 0.0 18 C dyz 1.1 0.1 0.0 0.0 0.0 0.8 18 C dx2y2 0.3 0.3 0.0 0.0 0.0 0.2 18 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 19 C s 0.4 0.4 0.0 0.0 0.0 0.0 19 C pz 0.3 0.1 0.0 0.0 0.0 0.6 19 C py 0.2 0.0 0.0 0.0 0.0 0.1 19 C dz2 0.1 0.7 0.0 0.0 0.0 0.0 19 C dxz 0.0 0.0 0.4 0.5 0.1 0.0 19 C dyz 1.1 0.1 0.0 0.0 0.0 0.8 19 C dx2y2 0.3 0.3 0.0 0.0 0.0 0.2 19 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 20 H s 0.1 0.0 0.0 0.0 0.0 0.0 20 H pz 0.3 1.6 0.0 0.0 0.0 0.2 20 H px 0.0 0.0 0.5 0.2 4.2 0.0 20 H py 0.2 0.5 0.0 0.0 0.0 0.1 21 H s 0.1 0.0 0.0 0.0 0.0 0.0 21 H pz 0.3 1.6 0.0 0.0 0.0 0.2 21 H px 0.0 0.0 0.5 0.2 4.2 0.0 21 H py 0.2 0.5 0.0 0.0 0.0 0.1 22 C s 0.5 0.0 0.0 0.0 0.0 0.2 22 C pz 0.1 0.1 0.0 0.0 0.0 0.1 22 C px 0.0 0.0 0.1 0.1 0.2 0.0 22 C py 0.0 0.0 0.0 0.0 0.0 0.1 22 C dz2 0.4 0.0 0.0 0.0 0.0 1.0 22 C dxz 0.0 0.0 0.4 0.4 0.1 0.0 22 C dyz 0.0 0.1 0.0 0.0 0.0 1.6 22 C dx2y2 0.6 0.0 0.0 0.0 0.0 0.3 22 C dxy 0.0 0.0 1.2 1.1 2.4 0.0 23 C s 0.5 0.0 0.0 0.0 0.0 0.2 23 C pz 0.1 0.1 0.0 0.0 0.0 0.1 23 C px 0.0 0.0 0.1 0.1 0.2 0.0 23 C py 0.0 0.0 0.0 0.0 0.0 0.1 23 C dz2 0.4 0.0 0.0 0.0 0.0 1.0 23 C dxz 0.0 0.0 0.4 0.4 0.1 0.0 23 C dyz 0.0 0.1 0.0 0.0 0.0 1.6 23 C dx2y2 0.6 0.0 0.0 0.0 0.0 0.3 23 C dxy 0.0 0.0 1.2 1.1 2.4 0.0 24 C s 0.5 0.1 0.0 0.0 0.0 0.1 24 C pz 0.0 0.0 0.0 0.0 0.0 0.1 24 C px 0.0 0.0 0.1 0.1 0.0 0.0 24 C py 0.4 0.0 0.0 0.0 0.0 0.3 24 C dz2 0.1 0.2 0.0 0.0 0.0 0.6 24 C dxz 0.0 0.0 3.4 3.6 1.0 0.0 24 C dyz 0.7 0.2 0.0 0.0 0.0 0.6 24 C dx2y2 0.5 0.2 0.0 0.0 0.0 0.1 24 C dxy 0.0 0.0 0.4 0.4 0.1 0.0 25 C s 0.5 0.1 0.0 0.0 0.0 0.1 25 C pz 0.0 0.0 0.0 0.0 0.0 0.1 25 C px 0.0 0.0 0.1 0.1 0.0 0.0 25 C py 0.4 0.0 0.0 0.0 0.0 0.3 25 C dz2 0.1 0.2 0.0 0.0 0.0 0.6 25 C dxz 0.0 0.0 3.4 3.6 1.0 0.0 25 C dyz 0.7 0.2 0.0 0.0 0.0 0.6 25 C dx2y2 0.5 0.2 0.0 0.0 0.0 0.1 25 C dxy 0.0 0.0 0.4 0.4 0.1 0.0 26 H pz 0.1 1.0 0.0 0.0 0.0 1.7 26 H px 0.0 0.0 4.6 4.3 9.3 0.0 27 H pz 0.1 1.0 0.0 0.0 0.0 1.7 27 H px 0.0 0.0 4.6 4.3 9.3 0.0 28 H s 0.1 0.1 0.0 0.0 0.0 0.0 28 H pz 1.1 0.2 0.0 0.0 0.0 2.3 28 H px 0.0 0.0 13.3 13.3 3.0 0.0 28 H py 0.3 0.0 0.0 0.0 0.0 7.9 29 H s 0.1 0.1 0.0 0.0 0.0 0.0 29 H pz 1.1 0.2 0.0 0.0 0.0 2.3 29 H px 0.0 0.0 13.3 13.3 3.0 0.0 29 H py 0.3 0.0 0.0 0.0 0.0 7.9 30 C s 0.5 0.1 0.0 0.0 0.0 0.1 30 C pz 0.0 0.0 0.0 0.0 0.0 0.1 30 C px 0.0 0.0 0.1 0.1 0.0 0.0 30 C py 0.4 0.0 0.0 0.0 0.0 0.3 30 C dz2 0.1 0.2 0.0 0.0 0.0 0.6 30 C dxz 0.0 0.0 3.4 3.6 1.0 0.0 30 C dyz 0.7 0.2 0.0 0.0 0.0 0.6 30 C dx2y2 0.5 0.2 0.0 0.0 0.0 0.1 30 C dxy 0.0 0.0 0.4 0.4 0.1 0.0 31 C s 0.5 0.1 0.0 0.0 0.0 0.1 31 C pz 0.0 0.0 0.0 0.0 0.0 0.1 31 C px 0.0 0.0 0.1 0.1 0.0 0.0 31 C py 0.4 0.0 0.0 0.0 0.0 0.3 31 C dz2 0.1 0.2 0.0 0.0 0.0 0.6 31 C dxz 0.0 0.0 3.4 3.6 1.0 0.0 31 C dyz 0.7 0.2 0.0 0.0 0.0 0.6 31 C dx2y2 0.5 0.2 0.0 0.0 0.0 0.1 31 C dxy 0.0 0.0 0.4 0.4 0.1 0.0 32 H pz 0.1 1.0 0.0 0.0 0.0 1.7 32 H px 0.0 0.0 4.6 4.3 9.3 0.0 33 H pz 0.1 1.0 0.0 0.0 0.0 1.7 33 H px 0.0 0.0 4.6 4.3 9.3 0.0 34 H s 0.1 0.1 0.0 0.0 0.0 0.0 34 H pz 1.1 0.2 0.0 0.0 0.0 2.3 34 H px 0.0 0.0 13.3 13.3 3.0 0.0 34 H py 0.3 0.0 0.0 0.0 0.0 7.9 35 H s 0.1 0.1 0.0 0.0 0.0 0.0 35 H pz 1.1 0.2 0.0 0.0 0.0 2.3 35 H px 0.0 0.0 13.3 13.3 3.0 0.0 35 H py 0.3 0.0 0.0 0.0 0.0 7.9 306 307 308 309 310 311 2.42094 2.46090 2.46242 2.46716 2.47365 2.48267 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.7 0.5 0.2 0.0 0.0 0 C pz 0.0 0.0 0.0 0.3 0.0 0.0 0 C py 0.0 0.1 0.4 0.0 0.0 0.0 0 C dz2 0.0 1.0 0.0 0.3 0.0 0.4 0 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 0 C dx2y2 0.0 0.0 0.4 0.1 0.0 0.1 0 C dxy 1.6 0.0 0.0 0.0 0.0 0.0 1 C s 0.0 0.7 0.5 0.2 0.0 0.0 1 C pz 0.0 0.0 0.0 0.3 0.0 0.0 1 C py 0.0 0.1 0.4 0.0 0.0 0.0 1 C dz2 0.0 1.0 0.0 0.3 0.0 0.4 1 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 1 C dx2y2 0.0 0.0 0.4 0.1 0.0 0.1 1 C dxy 1.6 0.0 0.0 0.0 0.0 0.0 2 C s 0.0 0.0 0.1 0.0 0.0 0.1 2 C pz 0.0 0.4 0.0 0.1 0.0 0.0 2 C px 0.1 0.0 0.0 0.0 0.2 0.0 2 C py 0.0 0.0 0.0 0.0 0.0 0.2 2 C dz2 0.0 0.0 0.3 0.0 0.0 0.3 2 C dyz 0.0 0.4 0.0 1.0 0.0 0.0 2 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.5 2 C dxy 1.6 0.0 0.0 0.0 3.3 0.0 3 C s 0.0 0.7 0.5 0.2 0.0 0.0 3 C pz 0.0 0.0 0.0 0.3 0.0 0.0 3 C py 0.0 0.1 0.4 0.0 0.0 0.0 3 C dz2 0.0 1.0 0.0 0.3 0.0 0.4 3 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 3 C dx2y2 0.0 0.0 0.4 0.1 0.0 0.1 3 C dxy 1.6 0.0 0.0 0.0 0.0 0.0 4 C s 0.0 0.7 0.5 0.2 0.0 0.0 4 C pz 0.0 0.0 0.0 0.3 0.0 0.0 4 C py 0.0 0.1 0.4 0.0 0.0 0.0 4 C dz2 0.0 1.0 0.0 0.3 0.0 0.4 4 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 4 C dx2y2 0.0 0.0 0.4 0.1 0.0 0.1 4 C dxy 1.6 0.0 0.0 0.0 0.0 0.0 5 C s 0.0 0.0 0.1 0.0 0.0 0.1 5 C pz 0.0 0.4 0.0 0.1 0.0 0.0 5 C px 0.1 0.0 0.0 0.0 0.2 0.0 5 C py 0.0 0.0 0.0 0.0 0.0 0.2 5 C dz2 0.0 0.0 0.3 0.0 0.0 0.3 5 C dyz 0.0 0.4 0.0 1.0 0.0 0.0 5 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.5 5 C dxy 1.6 0.0 0.0 0.0 3.3 0.0 6 C s 0.0 0.0 0.6 0.1 0.0 0.0 6 C pz 0.0 0.5 0.1 0.7 0.0 0.0 6 C px 0.0 0.0 0.0 0.0 0.2 0.0 6 C dz2 0.0 0.0 1.1 0.4 0.0 0.1 6 C dxz 1.5 0.0 0.0 0.0 0.9 0.0 6 C dyz 0.0 0.7 0.3 1.3 0.0 0.0 6 C dx2y2 0.0 0.0 0.3 0.0 0.0 0.0 6 C dxy 0.0 0.0 0.0 0.0 1.4 0.0 7 C s 0.0 0.0 0.6 0.1 0.0 0.0 7 C pz 0.0 0.5 0.1 0.7 0.0 0.0 7 C px 0.0 0.0 0.0 0.0 0.2 0.0 7 C dz2 0.0 0.0 1.1 0.4 0.0 0.1 7 C dxz 1.5 0.0 0.0 0.0 0.9 0.0 7 C dyz 0.0 0.7 0.3 1.3 0.0 0.0 7 C dx2y2 0.0 0.0 0.3 0.0 0.0 0.0 7 C dxy 0.0 0.0 0.0 0.0 1.4 0.0 8 H pz 0.0 2.2 0.0 0.5 0.0 0.0 8 H px 5.3 0.0 0.0 0.0 11.3 0.0 8 H py 0.0 0.0 0.4 0.0 0.0 0.7 9 C s 0.0 0.0 0.6 0.1 0.0 0.0 9 C pz 0.0 0.5 0.1 0.7 0.0 0.0 9 C px 0.0 0.0 0.0 0.0 0.2 0.0 9 C dz2 0.0 0.0 1.1 0.4 0.0 0.1 9 C dxz 1.5 0.0 0.0 0.0 0.9 0.0 9 C dyz 0.0 0.7 0.3 1.3 0.0 0.0 9 C dx2y2 0.0 0.0 0.3 0.0 0.0 0.0 9 C dxy 0.0 0.0 0.0 0.0 1.4 0.0 10 C s 0.0 0.0 0.6 0.1 0.0 0.0 10 C pz 0.0 0.5 0.1 0.7 0.0 0.0 10 C px 0.0 0.0 0.0 0.0 0.2 0.0 10 C dz2 0.0 0.0 1.1 0.4 0.0 0.1 10 C dxz 1.5 0.0 0.0 0.0 0.9 0.0 10 C dyz 0.0 0.7 0.3 1.3 0.0 0.0 10 C dx2y2 0.0 0.0 0.3 0.0 0.0 0.0 10 C dxy 0.0 0.0 0.0 0.0 1.4 0.0 11 H pz 0.0 2.2 0.0 0.5 0.0 0.0 11 H px 5.3 0.0 0.0 0.0 11.3 0.0 11 H py 0.0 0.0 0.4 0.0 0.0 0.7 12 C s 0.0 1.3 0.3 0.1 0.0 1.1 12 C pz 0.0 0.1 0.2 0.2 0.0 0.3 12 C py 0.0 0.1 0.8 0.6 0.0 0.1 12 C dz2 0.0 1.1 0.1 0.1 0.0 0.6 12 C dxz 0.0 0.0 0.0 0.0 0.9 0.0 12 C dyz 0.0 0.0 0.2 0.1 0.0 0.3 12 C dx2y2 0.0 0.1 0.6 0.1 0.0 0.2 12 C dxy 1.2 0.0 0.0 0.0 1.2 0.0 13 C s 0.0 1.3 0.3 0.1 0.0 1.1 13 C pz 0.0 0.1 0.2 0.2 0.0 0.3 13 C py 0.0 0.1 0.8 0.6 0.0 0.1 13 C dz2 0.0 1.1 0.1 0.1 0.0 0.6 13 C dxz 0.0 0.0 0.0 0.0 0.9 0.0 13 C dyz 0.0 0.0 0.2 0.1 0.0 0.3 13 C dx2y2 0.0 0.1 0.6 0.1 0.0 0.2 13 C dxy 1.2 0.0 0.0 0.0 1.2 0.0 14 H pz 0.0 2.1 0.0 0.8 0.0 0.6 14 H px 0.0 0.0 0.0 0.0 5.6 0.0 14 H py 0.0 0.0 0.0 0.1 0.0 0.0 15 H pz 0.0 2.1 0.0 0.8 0.0 0.6 15 H px 0.0 0.0 0.0 0.0 5.6 0.0 15 H py 0.0 0.0 0.0 0.1 0.0 0.0 16 C s 0.0 0.1 0.2 0.5 0.0 0.2 16 C pz 0.0 1.5 0.1 0.2 0.0 2.8 16 C py 0.0 0.1 0.3 0.4 0.0 0.2 16 C dz2 0.0 0.3 0.6 0.3 0.0 0.2 16 C dxz 0.0 0.0 0.0 0.0 0.8 0.0 16 C dyz 0.0 0.4 0.1 0.0 0.0 1.5 16 C dx2y2 0.0 0.1 0.9 1.7 0.0 0.3 16 C dxy 3.0 0.0 0.0 0.0 0.5 0.0 17 C s 0.0 0.1 0.2 0.5 0.0 0.2 17 C pz 0.0 1.5 0.1 0.2 0.0 2.8 17 C py 0.0 0.1 0.3 0.4 0.0 0.2 17 C dz2 0.0 0.3 0.6 0.3 0.0 0.2 17 C dxz 0.0 0.0 0.0 0.0 0.8 0.0 17 C dyz 0.0 0.4 0.1 0.0 0.0 1.5 17 C dx2y2 0.0 0.1 0.9 1.7 0.0 0.3 17 C dxy 3.0 0.0 0.0 0.0 0.5 0.0 18 C s 0.0 1.3 0.3 0.1 0.0 1.1 18 C pz 0.0 0.1 0.2 0.2 0.0 0.3 18 C py 0.0 0.1 0.8 0.6 0.0 0.1 18 C dz2 0.0 1.1 0.1 0.1 0.0 0.6 18 C dxz 0.0 0.0 0.0 0.0 0.9 0.0 18 C dyz 0.0 0.0 0.2 0.1 0.0 0.3 18 C dx2y2 0.0 0.1 0.6 0.1 0.0 0.2 18 C dxy 1.2 0.0 0.0 0.0 1.2 0.0 19 C s 0.0 1.3 0.3 0.1 0.0 1.1 19 C pz 0.0 0.1 0.2 0.2 0.0 0.3 19 C py 0.0 0.1 0.8 0.6 0.0 0.1 19 C dz2 0.0 1.1 0.1 0.1 0.0 0.6 19 C dxz 0.0 0.0 0.0 0.0 0.9 0.0 19 C dyz 0.0 0.0 0.2 0.1 0.0 0.3 19 C dx2y2 0.0 0.1 0.6 0.1 0.0 0.2 19 C dxy 1.2 0.0 0.0 0.0 1.2 0.0 20 H pz 0.0 2.1 0.0 0.8 0.0 0.6 20 H px 0.0 0.0 0.0 0.0 5.6 0.0 20 H py 0.0 0.0 0.0 0.1 0.0 0.0 21 H pz 0.0 2.1 0.0 0.8 0.0 0.6 21 H px 0.0 0.0 0.0 0.0 5.6 0.0 21 H py 0.0 0.0 0.0 0.1 0.0 0.0 22 C s 0.0 0.1 0.2 0.5 0.0 0.2 22 C pz 0.0 1.5 0.1 0.2 0.0 2.8 22 C py 0.0 0.1 0.3 0.4 0.0 0.2 22 C dz2 0.0 0.3 0.6 0.3 0.0 0.2 22 C dxz 0.0 0.0 0.0 0.0 0.8 0.0 22 C dyz 0.0 0.4 0.1 0.0 0.0 1.5 22 C dx2y2 0.0 0.1 0.9 1.7 0.0 0.3 22 C dxy 3.0 0.0 0.0 0.0 0.5 0.0 23 C s 0.0 0.1 0.2 0.5 0.0 0.2 23 C pz 0.0 1.5 0.1 0.2 0.0 2.8 23 C py 0.0 0.1 0.3 0.4 0.0 0.2 23 C dz2 0.0 0.3 0.6 0.3 0.0 0.2 23 C dxz 0.0 0.0 0.0 0.0 0.8 0.0 23 C dyz 0.0 0.4 0.1 0.0 0.0 1.5 23 C dx2y2 0.0 0.1 0.9 1.7 0.0 0.3 23 C dxy 3.0 0.0 0.0 0.0 0.5 0.0 24 C s 0.0 0.7 2.2 1.7 0.0 1.7 24 C pz 0.0 0.3 0.2 0.5 0.0 0.7 24 C py 0.0 0.1 0.5 0.1 0.0 0.2 24 C dz2 0.0 1.9 2.1 2.7 0.0 2.8 24 C dxz 0.3 0.0 0.0 0.0 1.8 0.0 24 C dyz 0.0 1.3 1.6 1.1 0.0 1.3 24 C dx2y2 0.0 0.2 1.1 0.8 0.0 0.6 24 C dxy 1.6 0.0 0.0 0.0 0.5 0.0 25 C s 0.0 0.7 2.2 1.7 0.0 1.7 25 C pz 0.0 0.3 0.2 0.5 0.0 0.7 25 C py 0.0 0.1 0.5 0.1 0.0 0.2 25 C dz2 0.0 1.9 2.1 2.7 0.0 2.8 25 C dxz 0.3 0.0 0.0 0.0 1.8 0.0 25 C dyz 0.0 1.3 1.6 1.1 0.0 1.3 25 C dx2y2 0.0 0.2 1.1 0.8 0.0 0.6 25 C dxy 1.6 0.0 0.0 0.0 0.5 0.0 26 H pz 0.0 7.3 1.1 1.8 0.0 7.3 26 H px 8.9 0.0 0.0 0.0 1.9 0.0 26 H py 0.0 0.0 2.1 2.2 0.0 0.1 27 H pz 0.0 7.3 1.1 1.8 0.0 7.3 27 H px 8.9 0.0 0.0 0.0 1.9 0.0 27 H py 0.0 0.0 2.1 2.2 0.0 0.1 28 H s 0.0 0.0 0.4 0.3 0.0 0.1 28 H pz 0.0 0.2 4.9 3.7 0.0 0.0 28 H px 3.1 0.0 0.0 0.0 1.6 0.0 28 H py 0.0 1.4 0.0 0.6 0.0 0.0 29 H s 0.0 0.0 0.4 0.3 0.0 0.1 29 H pz 0.0 0.2 4.9 3.7 0.0 0.0 29 H px 3.1 0.0 0.0 0.0 1.6 0.0 29 H py 0.0 1.4 0.0 0.6 0.0 0.0 30 C s 0.0 0.7 2.2 1.7 0.0 1.7 30 C pz 0.0 0.3 0.2 0.5 0.0 0.7 30 C py 0.0 0.1 0.5 0.1 0.0 0.2 30 C dz2 0.0 1.9 2.1 2.7 0.0 2.8 30 C dxz 0.3 0.0 0.0 0.0 1.8 0.0 30 C dyz 0.0 1.3 1.6 1.1 0.0 1.3 30 C dx2y2 0.0 0.2 1.1 0.8 0.0 0.6 30 C dxy 1.6 0.0 0.0 0.0 0.5 0.0 31 C s 0.0 0.7 2.2 1.7 0.0 1.7 31 C pz 0.0 0.3 0.2 0.5 0.0 0.7 31 C py 0.0 0.1 0.5 0.1 0.0 0.2 31 C dz2 0.0 1.9 2.1 2.7 0.0 2.8 31 C dxz 0.3 0.0 0.0 0.0 1.8 0.0 31 C dyz 0.0 1.3 1.6 1.1 0.0 1.3 31 C dx2y2 0.0 0.2 1.1 0.8 0.0 0.6 31 C dxy 1.6 0.0 0.0 0.0 0.5 0.0 32 H pz 0.0 7.3 1.1 1.8 0.0 7.3 32 H px 8.9 0.0 0.0 0.0 1.9 0.0 32 H py 0.0 0.0 2.1 2.2 0.0 0.1 33 H pz 0.0 7.3 1.1 1.8 0.0 7.3 33 H px 8.9 0.0 0.0 0.0 1.9 0.0 33 H py 0.0 0.0 2.1 2.2 0.0 0.1 34 H s 0.0 0.0 0.4 0.3 0.0 0.1 34 H pz 0.0 0.2 4.9 3.7 0.0 0.0 34 H px 3.1 0.0 0.0 0.0 1.6 0.0 34 H py 0.0 1.4 0.0 0.6 0.0 0.0 35 H s 0.0 0.0 0.4 0.3 0.0 0.1 35 H pz 0.0 0.2 4.9 3.7 0.0 0.0 35 H px 3.1 0.0 0.0 0.0 1.6 0.0 35 H py 0.0 1.4 0.0 0.6 0.0 0.0 312 313 314 315 316 317 2.48418 2.48564 2.50430 2.55112 2.55884 2.56221 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.3 0.0 0.0 0.0 0.0 0.1 0 C pz 0.4 0.0 0.0 0.0 0.2 0.1 0 C py 0.2 0.0 0.0 0.0 0.1 0.1 0 C dz2 1.0 0.0 0.0 0.0 0.3 0.0 0 C dxz 0.0 0.1 0.1 1.3 0.0 0.0 0 C dyz 0.2 0.0 0.0 0.0 1.1 0.1 0 C dx2y2 0.3 0.0 0.0 0.0 0.0 0.1 0 C dxy 0.0 4.2 0.1 0.1 0.0 0.0 1 C s 1.3 0.0 0.0 0.0 0.0 0.1 1 C pz 0.4 0.0 0.0 0.0 0.2 0.1 1 C py 0.2 0.0 0.0 0.0 0.1 0.1 1 C dz2 1.0 0.0 0.0 0.0 0.3 0.0 1 C dxz 0.0 0.1 0.1 1.3 0.0 0.0 1 C dyz 0.2 0.0 0.0 0.0 1.1 0.1 1 C dx2y2 0.3 0.0 0.0 0.0 0.0 0.1 1 C dxy 0.0 4.2 0.1 0.1 0.0 0.0 2 C s 0.0 0.0 0.0 0.0 0.0 0.1 2 C pz 1.9 0.0 0.0 0.0 0.4 0.0 2 C px 0.0 0.0 0.1 0.0 0.0 0.0 2 C dxz 0.0 3.7 0.0 1.5 0.0 0.0 2 C dyz 4.0 0.0 0.0 0.0 0.2 0.0 2 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.3 2 C dxy 0.0 0.0 5.5 0.0 0.0 0.0 3 C s 1.3 0.0 0.0 0.0 0.0 0.1 3 C pz 0.4 0.0 0.0 0.0 0.2 0.1 3 C py 0.2 0.0 0.0 0.0 0.1 0.1 3 C dz2 1.0 0.0 0.0 0.0 0.3 0.0 3 C dxz 0.0 0.1 0.1 1.3 0.0 0.0 3 C dyz 0.2 0.0 0.0 0.0 1.1 0.1 3 C dx2y2 0.3 0.0 0.0 0.0 0.0 0.1 3 C dxy 0.0 4.2 0.1 0.1 0.0 0.0 4 C s 1.3 0.0 0.0 0.0 0.0 0.1 4 C pz 0.4 0.0 0.0 0.0 0.2 0.1 4 C py 0.2 0.0 0.0 0.0 0.1 0.1 4 C dz2 1.0 0.0 0.0 0.0 0.3 0.0 4 C dxz 0.0 0.1 0.1 1.3 0.0 0.0 4 C dyz 0.2 0.0 0.0 0.0 1.1 0.1 4 C dx2y2 0.3 0.0 0.0 0.0 0.0 0.1 4 C dxy 0.0 4.2 0.1 0.1 0.0 0.0 5 C s 0.0 0.0 0.0 0.0 0.0 0.1 5 C pz 1.9 0.0 0.0 0.0 0.4 0.0 5 C px 0.0 0.0 0.1 0.0 0.0 0.0 5 C dxz 0.0 3.7 0.0 1.5 0.0 0.0 5 C dyz 4.0 0.0 0.0 0.0 0.2 0.0 5 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.3 5 C dxy 0.0 0.0 5.5 0.0 0.0 0.0 6 C pz 0.1 0.0 0.0 0.0 0.3 0.3 6 C dz2 0.4 0.0 0.0 0.0 0.0 0.1 6 C dxz 0.0 0.0 0.4 0.1 0.0 0.0 6 C dyz 0.1 0.0 0.0 0.0 0.4 0.2 6 C dx2y2 0.2 0.0 0.0 0.0 0.1 0.2 6 C dxy 0.0 2.8 3.7 5.2 0.0 0.0 7 C pz 0.1 0.0 0.0 0.0 0.3 0.3 7 C dz2 0.4 0.0 0.0 0.0 0.0 0.1 7 C dxz 0.0 0.0 0.4 0.1 0.0 0.0 7 C dyz 0.1 0.0 0.0 0.0 0.4 0.2 7 C dx2y2 0.2 0.0 0.0 0.0 0.1 0.2 7 C dxy 0.0 2.8 3.7 5.2 0.0 0.0 8 H pz 2.0 0.0 0.0 0.0 0.6 0.0 8 H px 0.0 0.0 11.4 0.0 0.0 0.0 8 H py 0.0 0.0 0.0 0.0 0.0 0.6 9 C pz 0.1 0.0 0.0 0.0 0.3 0.3 9 C dz2 0.4 0.0 0.0 0.0 0.0 0.1 9 C dxz 0.0 0.0 0.4 0.1 0.0 0.0 9 C dyz 0.1 0.0 0.0 0.0 0.4 0.2 9 C dx2y2 0.2 0.0 0.0 0.0 0.1 0.2 9 C dxy 0.0 2.8 3.7 5.2 0.0 0.0 10 C pz 0.1 0.0 0.0 0.0 0.3 0.3 10 C dz2 0.4 0.0 0.0 0.0 0.0 0.1 10 C dxz 0.0 0.0 0.4 0.1 0.0 0.0 10 C dyz 0.1 0.0 0.0 0.0 0.4 0.2 10 C dx2y2 0.2 0.0 0.0 0.0 0.1 0.2 10 C dxy 0.0 2.8 3.7 5.2 0.0 0.0 11 H pz 2.0 0.0 0.0 0.0 0.6 0.0 11 H px 0.0 0.0 11.4 0.0 0.0 0.0 11 H py 0.0 0.0 0.0 0.0 0.0 0.6 12 C s 0.2 0.0 0.0 0.0 0.3 0.1 12 C pz 0.1 0.0 0.0 0.0 0.5 0.4 12 C dz2 2.1 0.0 0.0 0.0 0.0 0.1 12 C dxz 0.0 0.6 0.8 0.2 0.0 0.0 12 C dyz 0.0 0.0 0.0 0.0 0.8 0.4 12 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 12 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 13 C s 0.2 0.0 0.0 0.0 0.3 0.1 13 C pz 0.1 0.0 0.0 0.0 0.5 0.4 13 C dz2 2.1 0.0 0.0 0.0 0.0 0.1 13 C dxz 0.0 0.6 0.8 0.2 0.0 0.0 13 C dyz 0.0 0.0 0.0 0.0 0.8 0.4 13 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 13 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 14 H pz 2.4 0.0 0.0 0.0 0.1 0.0 14 H px 0.0 5.8 7.6 8.1 0.0 0.0 14 H py 0.3 0.0 0.0 0.0 0.0 0.2 15 H pz 2.4 0.0 0.0 0.0 0.1 0.0 15 H px 0.0 5.8 7.6 8.1 0.0 0.0 15 H py 0.3 0.0 0.0 0.0 0.0 0.2 16 C s 0.6 0.0 0.0 0.0 0.6 0.7 16 C pz 0.1 0.0 0.0 0.0 1.7 2.1 16 C py 0.8 0.0 0.0 0.0 0.0 0.1 16 C dz2 0.0 0.0 0.0 0.0 0.3 0.2 16 C dxz 0.0 0.4 0.7 0.8 0.0 0.0 16 C dyz 0.1 0.0 0.0 0.0 1.4 1.4 16 C dx2y2 2.5 0.0 0.0 0.0 0.0 0.2 16 C dxy 0.0 1.2 0.4 1.9 0.0 0.0 17 C s 0.6 0.0 0.0 0.0 0.6 0.7 17 C pz 0.1 0.0 0.0 0.0 1.7 2.1 17 C py 0.8 0.0 0.0 0.0 0.0 0.1 17 C dz2 0.0 0.0 0.0 0.0 0.3 0.2 17 C dxz 0.0 0.4 0.7 0.8 0.0 0.0 17 C dyz 0.1 0.0 0.0 0.0 1.4 1.4 17 C dx2y2 2.5 0.0 0.0 0.0 0.0 0.2 17 C dxy 0.0 1.2 0.4 1.9 0.0 0.0 18 C s 0.2 0.0 0.0 0.0 0.3 0.1 18 C pz 0.1 0.0 0.0 0.0 0.5 0.4 18 C dz2 2.1 0.0 0.0 0.0 0.0 0.1 18 C dxz 0.0 0.6 0.8 0.2 0.0 0.0 18 C dyz 0.0 0.0 0.0 0.0 0.8 0.4 18 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 18 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 19 C s 0.2 0.0 0.0 0.0 0.3 0.1 19 C pz 0.1 0.0 0.0 0.0 0.5 0.4 19 C dz2 2.1 0.0 0.0 0.0 0.0 0.1 19 C dxz 0.0 0.6 0.8 0.2 0.0 0.0 19 C dyz 0.0 0.0 0.0 0.0 0.8 0.4 19 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 19 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 20 H pz 2.4 0.0 0.0 0.0 0.1 0.0 20 H px 0.0 5.8 7.6 8.1 0.0 0.0 20 H py 0.3 0.0 0.0 0.0 0.0 0.2 21 H pz 2.4 0.0 0.0 0.0 0.1 0.0 21 H px 0.0 5.8 7.6 8.1 0.0 0.0 21 H py 0.3 0.0 0.0 0.0 0.0 0.2 22 C s 0.6 0.0 0.0 0.0 0.6 0.7 22 C pz 0.1 0.0 0.0 0.0 1.7 2.1 22 C py 0.8 0.0 0.0 0.0 0.0 0.1 22 C dz2 0.0 0.0 0.0 0.0 0.3 0.2 22 C dxz 0.0 0.4 0.7 0.8 0.0 0.0 22 C dyz 0.1 0.0 0.0 0.0 1.4 1.4 22 C dx2y2 2.5 0.0 0.0 0.0 0.0 0.2 22 C dxy 0.0 1.2 0.4 1.9 0.0 0.0 23 C s 0.6 0.0 0.0 0.0 0.6 0.7 23 C pz 0.1 0.0 0.0 0.0 1.7 2.1 23 C py 0.8 0.0 0.0 0.0 0.0 0.1 23 C dz2 0.0 0.0 0.0 0.0 0.3 0.2 23 C dxz 0.0 0.4 0.7 0.8 0.0 0.0 23 C dyz 0.1 0.0 0.0 0.0 1.4 1.4 23 C dx2y2 2.5 0.0 0.0 0.0 0.0 0.2 23 C dxy 0.0 1.2 0.4 1.9 0.0 0.0 24 C s 0.3 0.0 0.0 0.0 0.4 0.2 24 C pz 0.2 0.0 0.0 0.0 0.7 1.0 24 C py 0.0 0.0 0.0 0.0 3.8 3.9 24 C dz2 2.7 0.0 0.0 0.0 1.4 2.1 24 C dxz 0.0 0.0 0.8 1.6 0.0 0.0 24 C dyz 0.2 0.0 0.0 0.0 0.3 0.2 24 C dx2y2 0.0 0.0 0.0 0.0 2.4 2.4 24 C dxy 0.0 4.3 0.0 0.0 0.0 0.0 25 C s 0.3 0.0 0.0 0.0 0.4 0.2 25 C pz 0.2 0.0 0.0 0.0 0.7 1.0 25 C py 0.0 0.0 0.0 0.0 3.8 3.9 25 C dz2 2.7 0.0 0.0 0.0 1.4 2.1 25 C dxz 0.0 0.0 0.8 1.6 0.0 0.0 25 C dyz 0.2 0.0 0.0 0.0 0.3 0.2 25 C dx2y2 0.0 0.0 0.0 0.0 2.4 2.4 25 C dxy 0.0 4.3 0.0 0.0 0.0 0.0 26 H s 0.1 0.0 0.0 0.0 0.0 0.0 26 H pz 0.8 0.0 0.0 0.0 1.9 2.3 26 H px 0.0 1.3 0.8 3.1 0.0 0.0 26 H py 1.4 0.0 0.0 0.0 0.3 0.0 27 H s 0.1 0.0 0.0 0.0 0.0 0.0 27 H pz 0.8 0.0 0.0 0.0 1.9 2.3 27 H px 0.0 1.3 0.8 3.1 0.0 0.0 27 H py 1.4 0.0 0.0 0.0 0.3 0.0 28 H pz 1.3 0.0 0.0 0.0 0.9 0.5 28 H px 0.0 2.2 0.9 1.6 0.0 0.0 28 H py 0.5 0.0 0.0 0.0 3.9 4.7 29 H pz 1.3 0.0 0.0 0.0 0.9 0.5 29 H px 0.0 2.2 0.9 1.6 0.0 0.0 29 H py 0.5 0.0 0.0 0.0 3.9 4.7 30 C s 0.3 0.0 0.0 0.0 0.4 0.2 30 C pz 0.2 0.0 0.0 0.0 0.7 1.0 30 C py 0.0 0.0 0.0 0.0 3.8 3.9 30 C dz2 2.7 0.0 0.0 0.0 1.4 2.1 30 C dxz 0.0 0.0 0.8 1.6 0.0 0.0 30 C dyz 0.2 0.0 0.0 0.0 0.3 0.2 30 C dx2y2 0.0 0.0 0.0 0.0 2.4 2.4 30 C dxy 0.0 4.3 0.0 0.0 0.0 0.0 31 C s 0.3 0.0 0.0 0.0 0.4 0.2 31 C pz 0.2 0.0 0.0 0.0 0.7 1.0 31 C py 0.0 0.0 0.0 0.0 3.8 3.9 31 C dz2 2.7 0.0 0.0 0.0 1.4 2.1 31 C dxz 0.0 0.0 0.8 1.6 0.0 0.0 31 C dyz 0.2 0.0 0.0 0.0 0.3 0.2 31 C dx2y2 0.0 0.0 0.0 0.0 2.4 2.4 31 C dxy 0.0 4.3 0.0 0.0 0.0 0.0 32 H s 0.1 0.0 0.0 0.0 0.0 0.0 32 H pz 0.8 0.0 0.0 0.0 1.9 2.3 32 H px 0.0 1.3 0.8 3.1 0.0 0.0 32 H py 1.4 0.0 0.0 0.0 0.3 0.0 33 H s 0.1 0.0 0.0 0.0 0.0 0.0 33 H pz 0.8 0.0 0.0 0.0 1.9 2.3 33 H px 0.0 1.3 0.8 3.1 0.0 0.0 33 H py 1.4 0.0 0.0 0.0 0.3 0.0 34 H pz 1.3 0.0 0.0 0.0 0.9 0.5 34 H px 0.0 2.2 0.9 1.6 0.0 0.0 34 H py 0.5 0.0 0.0 0.0 3.9 4.7 35 H pz 1.3 0.0 0.0 0.0 0.9 0.5 35 H px 0.0 2.2 0.9 1.6 0.0 0.0 35 H py 0.5 0.0 0.0 0.0 3.9 4.7 318 319 320 321 322 323 2.56957 2.57772 2.58541 2.58675 2.59203 2.60008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 1.1 0.5 0.0 0.9 0 C pz 0.0 0.0 0.4 0.1 0.0 0.3 0 C py 0.0 0.0 0.1 1.2 0.0 0.2 0 C dz2 0.0 0.0 1.5 2.0 0.0 0.0 0 C dxz 5.0 0.6 0.0 0.0 1.6 0.0 0 C dyz 0.0 0.0 0.1 0.2 0.0 1.1 0 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.5 0 C dxy 0.1 0.9 0.0 0.0 0.1 0.0 1 C s 0.0 0.0 1.1 0.5 0.0 0.9 1 C pz 0.0 0.0 0.4 0.1 0.0 0.3 1 C py 0.0 0.0 0.1 1.2 0.0 0.2 1 C dz2 0.0 0.0 1.5 2.0 0.0 0.0 1 C dxz 5.0 0.6 0.0 0.0 1.6 0.0 1 C dyz 0.0 0.0 0.1 0.2 0.0 1.1 1 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.5 1 C dxy 0.1 0.9 0.0 0.0 0.1 0.0 2 C pz 0.0 0.0 0.1 1.7 0.0 0.0 2 C dxz 3.0 0.0 0.0 0.0 0.0 0.0 2 C dyz 0.0 0.0 0.7 0.6 0.0 0.0 2 C dxy 0.0 1.9 0.0 0.0 6.7 0.0 3 C s 0.0 0.0 1.1 0.5 0.0 0.9 3 C pz 0.0 0.0 0.4 0.1 0.0 0.3 3 C py 0.0 0.0 0.1 1.2 0.0 0.2 3 C dz2 0.0 0.0 1.5 2.0 0.0 0.0 3 C dxz 5.0 0.6 0.0 0.0 1.6 0.0 3 C dyz 0.0 0.0 0.1 0.2 0.0 1.1 3 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.5 3 C dxy 0.1 0.9 0.0 0.0 0.1 0.0 4 C s 0.0 0.0 1.1 0.5 0.0 0.9 4 C pz 0.0 0.0 0.4 0.1 0.0 0.3 4 C py 0.0 0.0 0.1 1.2 0.0 0.2 4 C dz2 0.0 0.0 1.5 2.0 0.0 0.0 4 C dxz 5.0 0.6 0.0 0.0 1.6 0.0 4 C dyz 0.0 0.0 0.1 0.2 0.0 1.1 4 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.5 4 C dxy 0.1 0.9 0.0 0.0 0.1 0.0 5 C pz 0.0 0.0 0.1 1.7 0.0 0.0 5 C dxz 3.0 0.0 0.0 0.0 0.0 0.0 5 C dyz 0.0 0.0 0.7 0.6 0.0 0.0 5 C dxy 0.0 1.9 0.0 0.0 6.7 0.0 6 C s 0.0 0.0 0.0 0.1 0.0 0.0 6 C pz 0.0 0.0 1.2 0.4 0.0 1.9 6 C py 0.0 0.0 0.2 0.0 0.0 0.2 6 C dz2 0.0 0.0 0.5 0.2 0.0 0.7 6 C dxz 4.9 1.0 0.0 0.0 1.1 0.0 6 C dyz 0.0 0.0 2.1 0.3 0.0 0.5 6 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.4 6 C dxy 0.2 2.6 0.0 0.0 0.5 0.0 7 C s 0.0 0.0 0.0 0.1 0.0 0.0 7 C pz 0.0 0.0 1.2 0.4 0.0 1.9 7 C py 0.0 0.0 0.2 0.0 0.0 0.2 7 C dz2 0.0 0.0 0.5 0.2 0.0 0.7 7 C dxz 4.9 1.0 0.0 0.0 1.1 0.0 7 C dyz 0.0 0.0 2.1 0.3 0.0 0.5 7 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.4 7 C dxy 0.2 2.6 0.0 0.0 0.5 0.0 8 H pz 0.0 0.0 4.4 3.8 0.0 0.0 8 H px 0.0 1.8 0.0 0.0 8.4 0.0 9 C s 0.0 0.0 0.0 0.1 0.0 0.0 9 C pz 0.0 0.0 1.2 0.4 0.0 1.9 9 C py 0.0 0.0 0.2 0.0 0.0 0.2 9 C dz2 0.0 0.0 0.5 0.2 0.0 0.7 9 C dxz 4.9 1.0 0.0 0.0 1.1 0.0 9 C dyz 0.0 0.0 2.1 0.3 0.0 0.5 9 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.4 9 C dxy 0.2 2.6 0.0 0.0 0.5 0.0 10 C s 0.0 0.0 0.0 0.1 0.0 0.0 10 C pz 0.0 0.0 1.2 0.4 0.0 1.9 10 C py 0.0 0.0 0.2 0.0 0.0 0.2 10 C dz2 0.0 0.0 0.5 0.2 0.0 0.7 10 C dxz 4.9 1.0 0.0 0.0 1.1 0.0 10 C dyz 0.0 0.0 2.1 0.3 0.0 0.5 10 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.4 10 C dxy 0.2 2.6 0.0 0.0 0.5 0.0 11 H pz 0.0 0.0 4.4 3.8 0.0 0.0 11 H px 0.0 1.8 0.0 0.0 8.4 0.0 12 C s 0.0 0.0 0.1 1.5 0.0 1.9 12 C pz 0.0 0.0 1.2 0.1 0.0 0.2 12 C dz2 0.0 0.0 0.7 1.6 0.0 4.7 12 C dxz 3.5 0.6 0.0 0.0 0.3 0.0 12 C dyz 0.0 0.0 2.2 0.8 0.0 0.2 12 C dx2y2 0.0 0.0 0.0 1.2 0.0 0.0 12 C dxy 0.7 3.0 0.0 0.0 0.2 0.0 13 C s 0.0 0.0 0.1 1.5 0.0 1.9 13 C pz 0.0 0.0 1.2 0.1 0.0 0.2 13 C dz2 0.0 0.0 0.7 1.6 0.0 4.7 13 C dxz 3.5 0.6 0.0 0.0 0.3 0.0 13 C dyz 0.0 0.0 2.2 0.8 0.0 0.1 13 C dx2y2 0.0 0.0 0.0 1.2 0.0 0.0 13 C dxy 0.7 3.0 0.0 0.0 0.2 0.0 14 H pz 0.0 0.0 0.4 4.9 0.0 5.2 14 H px 0.4 3.3 0.0 0.0 0.6 0.0 14 H py 0.0 0.0 0.7 0.3 0.0 1.2 15 H pz 0.0 0.0 0.4 4.9 0.0 5.2 15 H px 0.4 3.3 0.0 0.0 0.6 0.0 15 H py 0.0 0.0 0.7 0.3 0.0 1.2 16 C s 0.0 0.0 0.0 0.1 0.0 0.3 16 C pz 0.0 0.0 1.6 0.4 0.0 0.0 16 C py 0.0 0.0 0.0 0.1 0.0 0.6 16 C dxz 2.7 1.6 0.0 0.0 0.2 0.0 16 C dyz 0.0 0.0 1.4 1.1 0.0 0.0 16 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.7 16 C dxy 0.0 0.1 0.0 0.0 4.0 0.0 17 C s 0.0 0.0 0.0 0.1 0.0 0.3 17 C pz 0.0 0.0 1.6 0.4 0.0 0.0 17 C py 0.0 0.0 0.0 0.1 0.0 0.6 17 C dxz 2.7 1.6 0.0 0.0 0.2 0.0 17 C dyz 0.0 0.0 1.4 1.1 0.0 0.0 17 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.7 17 C dxy 0.0 0.1 0.0 0.0 4.0 0.0 18 C s 0.0 0.0 0.1 1.5 0.0 1.9 18 C pz 0.0 0.0 1.2 0.1 0.0 0.2 18 C dz2 0.0 0.0 0.7 1.6 0.0 4.7 18 C dxz 3.5 0.6 0.0 0.0 0.3 0.0 18 C dyz 0.0 0.0 2.2 0.8 0.0 0.2 18 C dx2y2 0.0 0.0 0.0 1.2 0.0 0.0 18 C dxy 0.7 3.0 0.0 0.0 0.2 0.0 19 C s 0.0 0.0 0.1 1.5 0.0 1.9 19 C pz 0.0 0.0 1.2 0.1 0.0 0.2 19 C dz2 0.0 0.0 0.7 1.6 0.0 4.7 19 C dxz 3.5 0.6 0.0 0.0 0.3 0.0 19 C dyz 0.0 0.0 2.2 0.8 0.0 0.1 19 C dx2y2 0.0 0.0 0.0 1.2 0.0 0.0 19 C dxy 0.7 3.0 0.0 0.0 0.2 0.0 20 H pz 0.0 0.0 0.4 4.9 0.0 5.2 20 H px 0.4 3.3 0.0 0.0 0.6 0.0 20 H py 0.0 0.0 0.7 0.3 0.0 1.2 21 H pz 0.0 0.0 0.4 4.9 0.0 5.2 21 H px 0.4 3.3 0.0 0.0 0.6 0.0 21 H py 0.0 0.0 0.7 0.3 0.0 1.2 22 C s 0.0 0.0 0.0 0.1 0.0 0.3 22 C pz 0.0 0.0 1.6 0.4 0.0 0.0 22 C py 0.0 0.0 0.0 0.1 0.0 0.6 22 C dxz 2.7 1.6 0.0 0.0 0.2 0.0 22 C dyz 0.0 0.0 1.4 1.1 0.0 0.0 22 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.7 22 C dxy 0.0 0.1 0.0 0.0 4.0 0.0 23 C s 0.0 0.0 0.0 0.1 0.0 0.3 23 C pz 0.0 0.0 1.6 0.4 0.0 0.0 23 C py 0.0 0.0 0.0 0.1 0.0 0.6 23 C dxz 2.7 1.6 0.0 0.0 0.2 0.0 23 C dyz 0.0 0.0 1.4 1.1 0.0 0.0 23 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.7 23 C dxy 0.0 0.1 0.0 0.0 4.0 0.0 24 C s 0.0 0.0 1.0 0.5 0.0 0.2 24 C pz 0.0 0.0 0.3 0.0 0.0 0.2 24 C py 0.0 0.0 0.3 0.2 0.0 0.0 24 C dz2 0.0 0.0 0.0 0.4 0.0 1.1 24 C dxz 3.1 0.0 0.0 0.0 1.7 0.0 24 C dx2y2 0.0 0.0 0.8 2.5 0.0 0.0 24 C dxy 1.0 6.4 0.0 0.0 0.0 0.0 25 C s 0.0 0.0 1.0 0.5 0.0 0.2 25 C pz 0.0 0.0 0.3 0.0 0.0 0.2 25 C py 0.0 0.0 0.3 0.2 0.0 0.0 25 C dz2 0.0 0.0 0.0 0.4 0.0 1.1 25 C dxz 3.1 0.0 0.0 0.0 1.7 0.0 25 C dx2y2 0.0 0.0 0.8 2.5 0.0 0.0 25 C dxy 1.0 6.4 0.0 0.0 0.0 0.0 26 H pz 0.0 0.0 1.3 0.5 0.0 0.1 26 H px 0.1 0.0 0.0 0.0 5.2 0.0 26 H py 0.0 0.0 0.0 0.0 0.0 0.8 27 H pz 0.0 0.0 1.3 0.5 0.0 0.1 27 H px 0.1 0.0 0.0 0.0 5.2 0.0 27 H py 0.0 0.0 0.0 0.0 0.0 0.8 28 H pz 0.0 0.0 0.9 0.3 0.0 0.4 28 H px 1.7 2.9 0.0 0.0 1.8 0.0 28 H py 0.0 0.0 1.6 0.1 0.0 0.0 29 H pz 0.0 0.0 0.9 0.3 0.0 0.4 29 H px 1.7 2.9 0.0 0.0 1.8 0.0 29 H py 0.0 0.0 1.6 0.1 0.0 0.0 30 C s 0.0 0.0 1.0 0.5 0.0 0.2 30 C pz 0.0 0.0 0.3 0.0 0.0 0.2 30 C py 0.0 0.0 0.3 0.2 0.0 0.0 30 C dz2 0.0 0.0 0.0 0.4 0.0 1.1 30 C dxz 3.1 0.0 0.0 0.0 1.7 0.0 30 C dx2y2 0.0 0.0 0.8 2.5 0.0 0.0 30 C dxy 1.0 6.4 0.0 0.0 0.0 0.0 31 C s 0.0 0.0 1.0 0.5 0.0 0.2 31 C pz 0.0 0.0 0.3 0.0 0.0 0.2 31 C py 0.0 0.0 0.3 0.2 0.0 0.0 31 C dz2 0.0 0.0 0.0 0.4 0.0 1.1 31 C dxz 3.1 0.0 0.0 0.0 1.7 0.0 31 C dx2y2 0.0 0.0 0.8 2.5 0.0 0.0 31 C dxy 1.0 6.4 0.0 0.0 0.0 0.0 32 H pz 0.0 0.0 1.3 0.5 0.0 0.1 32 H px 0.1 0.0 0.0 0.0 5.2 0.0 32 H py 0.0 0.0 0.0 0.0 0.0 0.8 33 H pz 0.0 0.0 1.3 0.5 0.0 0.1 33 H px 0.1 0.0 0.0 0.0 5.2 0.0 33 H py 0.0 0.0 0.0 0.0 0.0 0.8 34 H pz 0.0 0.0 0.9 0.3 0.0 0.4 34 H px 1.7 2.9 0.0 0.0 1.8 0.0 34 H py 0.0 0.0 1.6 0.1 0.0 0.0 35 H pz 0.0 0.0 0.9 0.3 0.0 0.4 35 H px 1.7 2.9 0.0 0.0 1.8 0.0 35 H py 0.0 0.0 1.6 0.1 0.0 0.0 324 325 326 327 328 329 2.60095 2.61575 2.62141 2.62706 2.65392 2.65697 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.0 0.0 0.7 0.0 0.0 0 C py 0.5 0.0 0.0 0.0 0.0 0.0 0 C dz2 0.8 0.0 0.0 0.3 0.0 0.0 0 C dxz 0.0 0.3 1.5 0.0 0.1 1.0 0 C dyz 0.1 0.0 0.0 0.8 0.0 0.0 0 C dx2y2 0.4 0.0 0.0 0.4 0.0 0.0 0 C dxy 0.0 0.1 0.0 0.0 5.4 1.7 1 C s 0.1 0.0 0.0 0.7 0.0 0.0 1 C py 0.5 0.0 0.0 0.0 0.0 0.0 1 C dz2 0.8 0.0 0.0 0.3 0.0 0.0 1 C dxz 0.0 0.3 1.5 0.0 0.1 1.0 1 C dyz 0.1 0.0 0.0 0.8 0.0 0.0 1 C dx2y2 0.4 0.0 0.0 0.4 0.0 0.0 1 C dxy 0.0 0.1 0.0 0.0 5.4 1.7 2 C s 0.4 0.0 0.0 0.0 0.0 0.0 2 C pz 0.0 0.0 0.0 0.4 0.0 0.0 2 C py 0.1 0.0 0.0 0.0 0.0 0.0 2 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 2 C dxz 0.0 0.6 0.0 0.0 3.5 0.0 2 C dx2y2 0.3 0.0 0.0 0.0 0.0 0.0 2 C dxy 0.0 0.0 4.7 0.0 0.0 3.0 3 C s 0.1 0.0 0.0 0.7 0.0 0.0 3 C py 0.5 0.0 0.0 0.0 0.0 0.0 3 C dz2 0.8 0.0 0.0 0.3 0.0 0.0 3 C dxz 0.0 0.3 1.5 0.0 0.1 1.0 3 C dyz 0.1 0.0 0.0 0.8 0.0 0.0 3 C dx2y2 0.4 0.0 0.0 0.4 0.0 0.0 3 C dxy 0.0 0.1 0.0 0.0 5.4 1.7 4 C s 0.1 0.0 0.0 0.7 0.0 0.0 4 C py 0.5 0.0 0.0 0.0 0.0 0.0 4 C dz2 0.8 0.0 0.0 0.3 0.0 0.0 4 C dxz 0.0 0.3 1.5 0.0 0.1 1.0 4 C dyz 0.1 0.0 0.0 0.8 0.0 0.0 4 C dx2y2 0.4 0.0 0.0 0.4 0.0 0.0 4 C dxy 0.0 0.1 0.0 0.0 5.4 1.7 5 C s 0.4 0.0 0.0 0.0 0.0 0.0 5 C pz 0.0 0.0 0.0 0.4 0.0 0.0 5 C py 0.1 0.0 0.0 0.0 0.0 0.0 5 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 5 C dxz 0.0 0.6 0.0 0.0 3.5 0.0 5 C dx2y2 0.3 0.0 0.0 0.0 0.0 0.0 5 C dxy 0.0 0.0 4.7 0.0 0.0 3.0 6 C s 0.2 0.0 0.0 0.2 0.0 0.0 6 C pz 0.1 0.0 0.0 0.4 0.0 0.0 6 C dxz 0.0 0.3 0.0 0.0 1.8 1.8 6 C dyz 0.4 0.0 0.0 0.0 0.0 0.0 6 C dxy 0.0 3.1 4.4 0.0 0.0 0.7 7 C s 0.2 0.0 0.0 0.2 0.0 0.0 7 C pz 0.1 0.0 0.0 0.4 0.0 0.0 7 C dxz 0.0 0.3 0.0 0.0 1.8 1.8 7 C dyz 0.4 0.0 0.0 0.0 0.0 0.0 7 C dxy 0.0 3.1 4.4 0.0 0.0 0.7 8 H pz 0.0 0.0 0.0 0.1 0.0 0.0 8 H px 0.0 0.0 4.8 0.0 0.0 3.9 9 C s 0.2 0.0 0.0 0.2 0.0 0.0 9 C pz 0.1 0.0 0.0 0.4 0.0 0.0 9 C dxz 0.0 0.3 0.0 0.0 1.8 1.8 9 C dyz 0.4 0.0 0.0 0.0 0.0 0.0 9 C dxy 0.0 3.1 4.4 0.0 0.0 0.7 10 C s 0.2 0.0 0.0 0.2 0.0 0.0 10 C pz 0.1 0.0 0.0 0.4 0.0 0.0 10 C dxz 0.0 0.3 0.0 0.0 1.8 1.8 10 C dyz 0.4 0.0 0.0 0.0 0.0 0.0 10 C dxy 0.0 3.1 4.4 0.0 0.0 0.7 11 H pz 0.0 0.0 0.0 0.1 0.0 0.0 11 H px 0.0 0.0 4.8 0.0 0.0 3.9 12 C s 0.7 0.0 0.0 0.0 0.0 0.0 12 C pz 0.2 0.0 0.0 0.0 0.0 0.0 12 C py 0.5 0.0 0.0 2.2 0.0 0.0 12 C dz2 0.0 0.0 0.0 1.5 0.0 0.0 12 C dxz 0.0 1.9 1.3 0.0 0.1 3.1 12 C dyz 1.4 0.0 0.0 0.0 0.0 0.0 12 C dx2y2 1.0 0.0 0.0 1.1 0.0 0.0 12 C dxy 0.0 0.0 0.0 0.0 4.2 0.4 13 C s 0.7 0.0 0.0 0.0 0.0 0.0 13 C pz 0.2 0.0 0.0 0.0 0.0 0.0 13 C py 0.5 0.0 0.0 2.2 0.0 0.0 13 C dz2 0.0 0.0 0.0 1.5 0.0 0.0 13 C dxz 0.0 1.9 1.3 0.0 0.1 3.1 13 C dyz 1.4 0.0 0.0 0.0 0.0 0.0 13 C dx2y2 1.0 0.0 0.0 1.1 0.0 0.0 13 C dxy 0.0 0.0 0.0 0.0 4.2 0.4 14 H pz 1.4 0.0 0.0 1.5 0.0 0.0 14 H px 0.0 3.4 4.6 0.0 0.0 1.1 14 H py 0.4 0.0 0.0 0.4 0.0 0.0 15 H pz 1.4 0.0 0.0 1.5 0.0 0.0 15 H px 0.0 3.4 4.6 0.0 0.0 1.1 15 H py 0.4 0.0 0.0 0.4 0.0 0.0 16 C s 1.0 0.0 0.0 1.1 0.0 0.0 16 C pz 0.4 0.0 0.0 0.3 0.0 0.0 16 C py 0.1 0.0 0.0 0.2 0.0 0.0 16 C dz2 0.3 0.0 0.0 0.4 0.0 0.0 16 C dxz 0.0 0.0 0.1 0.0 2.6 4.4 16 C dyz 3.2 0.0 0.0 1.6 0.0 0.0 16 C dx2y2 0.7 0.0 0.0 0.8 0.0 0.0 16 C dxy 0.0 5.6 3.1 0.0 0.3 0.2 17 C s 1.0 0.0 0.0 1.1 0.0 0.0 17 C pz 0.4 0.0 0.0 0.3 0.0 0.0 17 C py 0.1 0.0 0.0 0.2 0.0 0.0 17 C dz2 0.3 0.0 0.0 0.4 0.0 0.0 17 C dxz 0.0 0.0 0.1 0.0 2.6 4.4 17 C dyz 3.2 0.0 0.0 1.6 0.0 0.0 17 C dx2y2 0.7 0.0 0.0 0.8 0.0 0.0 17 C dxy 0.0 5.6 3.1 0.0 0.3 0.2 18 C s 0.7 0.0 0.0 0.0 0.0 0.0 18 C pz 0.2 0.0 0.0 0.0 0.0 0.0 18 C py 0.5 0.0 0.0 2.2 0.0 0.0 18 C dz2 0.0 0.0 0.0 1.5 0.0 0.0 18 C dxz 0.0 1.9 1.3 0.0 0.1 3.1 18 C dyz 1.4 0.0 0.0 0.0 0.0 0.0 18 C dx2y2 1.0 0.0 0.0 1.1 0.0 0.0 18 C dxy 0.0 0.0 0.0 0.0 4.2 0.4 19 C s 0.7 0.0 0.0 0.0 0.0 0.0 19 C pz 0.2 0.0 0.0 0.0 0.0 0.0 19 C py 0.5 0.0 0.0 2.2 0.0 0.0 19 C dz2 0.0 0.0 0.0 1.5 0.0 0.0 19 C dxz 0.0 1.9 1.3 0.0 0.1 3.1 19 C dyz 1.4 0.0 0.0 0.0 0.0 0.0 19 C dx2y2 1.0 0.0 0.0 1.1 0.0 0.0 19 C dxy 0.0 0.0 0.0 0.0 4.2 0.4 20 H pz 1.4 0.0 0.0 1.5 0.0 0.0 20 H px 0.0 3.4 4.6 0.0 0.0 1.1 20 H py 0.4 0.0 0.0 0.4 0.0 0.0 21 H pz 1.4 0.0 0.0 1.5 0.0 0.0 21 H px 0.0 3.4 4.6 0.0 0.0 1.1 21 H py 0.4 0.0 0.0 0.4 0.0 0.0 22 C s 1.0 0.0 0.0 1.1 0.0 0.0 22 C pz 0.4 0.0 0.0 0.3 0.0 0.0 22 C py 0.1 0.0 0.0 0.2 0.0 0.0 22 C dz2 0.3 0.0 0.0 0.4 0.0 0.0 22 C dxz 0.0 0.0 0.1 0.0 2.6 4.4 22 C dyz 3.2 0.0 0.0 1.6 0.0 0.0 22 C dx2y2 0.7 0.0 0.0 0.8 0.0 0.0 22 C dxy 0.0 5.6 3.1 0.0 0.3 0.2 23 C s 1.0 0.0 0.0 1.1 0.0 0.0 23 C pz 0.4 0.0 0.0 0.3 0.0 0.0 23 C py 0.1 0.0 0.0 0.2 0.0 0.0 23 C dz2 0.3 0.0 0.0 0.4 0.0 0.0 23 C dxz 0.0 0.0 0.1 0.0 2.6 4.4 23 C dyz 3.2 0.0 0.0 1.6 0.0 0.0 23 C dx2y2 0.7 0.0 0.0 0.8 0.0 0.0 23 C dxy 0.0 5.6 3.1 0.0 0.3 0.2 24 C s 0.7 0.0 0.0 0.1 0.0 0.0 24 C pz 0.9 0.0 0.0 0.8 0.0 0.0 24 C py 0.2 0.0 0.0 0.1 0.0 0.0 24 C dxz 0.0 1.5 0.7 0.0 0.1 4.1 24 C dyz 0.2 0.0 0.0 1.0 0.0 0.0 24 C dx2y2 2.9 0.0 0.0 0.7 0.0 0.0 24 C dxy 0.0 0.1 0.1 0.0 5.6 1.2 25 C s 0.7 0.0 0.0 0.1 0.0 0.0 25 C pz 0.9 0.0 0.0 0.8 0.0 0.0 25 C py 0.2 0.0 0.0 0.1 0.0 0.0 25 C dxz 0.0 1.5 0.7 0.0 0.1 4.1 25 C dyz 0.2 0.0 0.0 1.0 0.0 0.0 25 C dx2y2 2.9 0.0 0.0 0.7 0.0 0.0 25 C dxy 0.0 0.1 0.1 0.0 5.6 1.2 26 H pz 2.4 0.0 0.0 4.5 0.0 0.0 26 H px 0.0 6.4 3.4 0.0 0.5 0.2 26 H py 0.6 0.0 0.0 0.4 0.0 0.0 27 H pz 2.4 0.0 0.0 4.5 0.0 0.0 27 H px 0.0 6.4 3.4 0.0 0.5 0.2 27 H py 0.6 0.0 0.0 0.4 0.0 0.0 28 H pz 0.0 0.0 0.0 0.3 0.0 0.0 28 H px 0.0 1.9 1.0 0.0 2.5 1.7 28 H py 2.6 0.0 0.0 2.3 0.0 0.0 29 H pz 0.0 0.0 0.0 0.3 0.0 0.0 29 H px 0.0 1.9 1.0 0.0 2.5 1.7 29 H py 2.6 0.0 0.0 2.3 0.0 0.0 30 C s 0.7 0.0 0.0 0.1 0.0 0.0 30 C pz 0.9 0.0 0.0 0.8 0.0 0.0 30 C py 0.2 0.0 0.0 0.1 0.0 0.0 30 C dxz 0.0 1.5 0.7 0.0 0.1 4.1 30 C dyz 0.2 0.0 0.0 1.0 0.0 0.0 30 C dx2y2 2.9 0.0 0.0 0.7 0.0 0.0 30 C dxy 0.0 0.1 0.1 0.0 5.6 1.2 31 C s 0.7 0.0 0.0 0.1 0.0 0.0 31 C pz 0.9 0.0 0.0 0.8 0.0 0.0 31 C py 0.2 0.0 0.0 0.1 0.0 0.0 31 C dxz 0.0 1.5 0.7 0.0 0.1 4.1 31 C dyz 0.2 0.0 0.0 1.0 0.0 0.0 31 C dx2y2 2.9 0.0 0.0 0.7 0.0 0.0 31 C dxy 0.0 0.1 0.1 0.0 5.6 1.2 32 H pz 2.4 0.0 0.0 4.5 0.0 0.0 32 H px 0.0 6.4 3.4 0.0 0.5 0.2 32 H py 0.6 0.0 0.0 0.4 0.0 0.0 33 H pz 2.4 0.0 0.0 4.5 0.0 0.0 33 H px 0.0 6.4 3.4 0.0 0.5 0.2 33 H py 0.6 0.0 0.0 0.4 0.0 0.0 34 H pz 0.0 0.0 0.0 0.3 0.0 0.0 34 H px 0.0 1.9 1.0 0.0 2.5 1.7 34 H py 2.6 0.0 0.0 2.3 0.0 0.0 35 H pz 0.0 0.0 0.0 0.3 0.0 0.0 35 H px 0.0 1.9 1.0 0.0 2.5 1.7 35 H py 2.6 0.0 0.0 2.3 0.0 0.0 330 331 332 333 334 335 2.66475 2.67637 2.70264 2.71316 2.72935 2.73472 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.8 0.3 0.0 0.2 0.0 0.0 0 C pz 0.1 2.1 0.6 0.1 0.0 0.2 0 C py 0.2 0.0 0.9 1.6 0.0 0.0 0 C dz2 2.6 0.2 0.7 0.5 0.0 0.0 0 C dxz 0.0 0.0 0.0 0.0 2.7 0.0 0 C dyz 0.3 3.3 2.9 0.0 0.0 0.1 0 C dx2y2 0.1 0.0 0.5 1.5 0.0 0.0 0 C dxy 0.0 0.0 0.0 0.0 0.8 0.0 1 C s 0.8 0.3 0.0 0.2 0.0 0.0 1 C pz 0.1 2.1 0.6 0.1 0.0 0.2 1 C py 0.2 0.0 0.9 1.6 0.0 0.0 1 C dz2 2.6 0.2 0.7 0.5 0.0 0.0 1 C dxz 0.0 0.0 0.0 0.0 2.7 0.0 1 C dyz 0.3 3.3 2.9 0.0 0.0 0.1 1 C dx2y2 0.1 0.0 0.5 1.5 0.0 0.0 1 C dxy 0.0 0.0 0.0 0.0 0.8 0.0 2 C s 0.2 0.0 0.0 1.3 0.0 0.0 2 C pz 0.0 5.4 1.5 0.0 0.0 0.2 2 C py 0.4 0.0 0.0 0.2 0.0 0.0 2 C dz2 2.7 0.0 0.0 0.3 0.0 0.0 2 C dxz 0.0 0.0 0.0 0.0 3.4 0.0 2 C dyz 0.0 0.1 3.6 0.0 0.0 0.4 3 C s 0.8 0.3 0.0 0.2 0.0 0.0 3 C pz 0.1 2.1 0.6 0.1 0.0 0.2 3 C py 0.2 0.0 0.9 1.6 0.0 0.0 3 C dz2 2.6 0.2 0.7 0.5 0.0 0.0 3 C dxz 0.0 0.0 0.0 0.0 2.7 0.0 3 C dyz 0.3 3.3 2.9 0.0 0.0 0.1 3 C dx2y2 0.1 0.0 0.5 1.5 0.0 0.0 3 C dxy 0.0 0.0 0.0 0.0 0.8 0.0 4 C s 0.8 0.3 0.0 0.2 0.0 0.0 4 C pz 0.1 2.1 0.6 0.1 0.0 0.2 4 C py 0.2 0.0 0.9 1.6 0.0 0.0 4 C dz2 2.6 0.2 0.7 0.5 0.0 0.0 4 C dxz 0.0 0.0 0.0 0.0 2.7 0.0 4 C dyz 0.3 3.3 2.9 0.0 0.0 0.1 4 C dx2y2 0.1 0.0 0.5 1.5 0.0 0.0 4 C dxy 0.0 0.0 0.0 0.0 0.8 0.0 5 C s 0.2 0.0 0.0 1.3 0.0 0.0 5 C pz 0.0 5.4 1.5 0.0 0.0 0.2 5 C py 0.4 0.0 0.0 0.2 0.0 0.0 5 C dz2 2.7 0.0 0.0 0.3 0.0 0.0 5 C dxz 0.0 0.0 0.0 0.0 3.4 0.0 5 C dyz 0.0 0.1 3.6 0.0 0.0 0.4 6 C s 0.0 0.2 0.3 0.4 0.0 0.3 6 C pz 1.3 1.9 0.6 1.2 0.0 0.5 6 C py 0.3 0.0 0.0 0.1 0.0 0.0 6 C dz2 1.1 1.0 0.1 0.0 0.0 0.5 6 C dxz 0.0 0.0 0.0 0.0 0.4 0.0 6 C dyz 0.0 0.3 2.4 0.3 0.0 1.8 6 C dx2y2 0.1 0.1 0.0 0.1 0.0 0.0 6 C dxy 0.0 0.0 0.0 0.0 2.2 0.0 7 C s 0.0 0.2 0.3 0.4 0.0 0.3 7 C pz 1.3 1.9 0.6 1.2 0.0 0.5 7 C py 0.3 0.0 0.0 0.1 0.0 0.0 7 C dz2 1.1 1.0 0.1 0.0 0.0 0.5 7 C dxz 0.0 0.0 0.0 0.0 0.4 0.0 7 C dyz 0.0 0.3 2.4 0.3 0.0 1.8 7 C dx2y2 0.1 0.1 0.0 0.1 0.0 0.0 7 C dxy 0.0 0.0 0.0 0.0 2.2 0.0 8 H pz 0.0 11.9 8.7 0.0 0.0 0.8 8 H py 1.5 0.0 0.0 0.0 0.0 0.0 9 C s 0.0 0.2 0.3 0.4 0.0 0.3 9 C pz 1.3 1.9 0.6 1.2 0.0 0.5 9 C py 0.3 0.0 0.0 0.1 0.0 0.0 9 C dz2 1.1 1.0 0.1 0.0 0.0 0.5 9 C dxz 0.0 0.0 0.0 0.0 0.4 0.0 9 C dyz 0.0 0.3 2.4 0.3 0.0 1.8 9 C dx2y2 0.1 0.1 0.0 0.1 0.0 0.0 9 C dxy 0.0 0.0 0.0 0.0 2.2 0.0 10 C s 0.0 0.2 0.3 0.4 0.0 0.3 10 C pz 1.3 1.9 0.6 1.2 0.0 0.5 10 C py 0.3 0.0 0.0 0.1 0.0 0.0 10 C dz2 1.1 1.0 0.1 0.0 0.0 0.5 10 C dxz 0.0 0.0 0.0 0.0 0.4 0.0 10 C dyz 0.0 0.3 2.4 0.3 0.0 1.8 10 C dx2y2 0.1 0.1 0.0 0.1 0.0 0.0 10 C dxy 0.0 0.0 0.0 0.0 2.2 0.0 11 H pz 0.0 11.9 8.7 0.0 0.0 0.8 11 H py 1.5 0.0 0.0 0.0 0.0 0.0 12 C s 0.0 1.0 0.4 0.1 0.0 0.1 12 C pz 0.6 0.2 0.2 0.0 0.0 0.4 12 C py 0.0 0.1 0.6 2.6 0.0 0.0 12 C dz2 1.5 0.9 0.1 1.4 0.0 0.2 12 C dxz 0.0 0.0 0.0 0.0 0.4 0.0 12 C dyz 1.7 0.0 1.0 1.0 0.0 1.5 12 C dx2y2 0.1 0.1 1.3 1.2 0.0 0.1 12 C dxy 0.0 0.0 0.0 0.0 2.8 0.0 13 C s 0.0 1.0 0.4 0.1 0.0 0.1 13 C pz 0.6 0.2 0.2 0.0 0.0 0.4 13 C py 0.0 0.1 0.6 2.6 0.0 0.0 13 C dz2 1.5 0.9 0.1 1.4 0.0 0.2 13 C dxz 0.0 0.0 0.0 0.0 0.4 0.0 13 C dyz 1.7 0.0 1.0 1.0 0.0 1.5 13 C dx2y2 0.1 0.1 1.3 1.2 0.0 0.1 13 C dxy 0.0 0.0 0.0 0.0 2.8 0.0 14 H pz 4.3 2.7 1.0 4.0 0.0 4.2 14 H px 0.0 0.0 0.0 0.0 2.2 0.0 14 H py 1.3 0.2 0.1 0.3 0.0 0.1 15 H pz 4.3 2.7 1.0 4.0 0.0 4.2 15 H px 0.0 0.0 0.0 0.0 2.2 0.0 15 H py 1.3 0.2 0.1 0.3 0.0 0.1 16 C s 0.4 0.1 0.3 0.3 0.0 2.1 16 C pz 0.6 0.1 0.2 0.7 0.0 0.2 16 C py 0.3 0.1 0.1 0.0 0.0 0.3 16 C dz2 0.3 0.1 0.1 0.1 0.0 4.5 16 C dxz 0.0 0.0 0.0 0.0 3.0 0.0 16 C dyz 0.0 0.2 1.1 0.2 0.0 1.2 16 C dx2y2 0.8 0.0 0.1 0.1 0.0 1.0 16 C dxy 0.0 0.0 0.0 0.0 1.1 0.0 17 C s 0.4 0.1 0.3 0.3 0.0 2.1 17 C pz 0.6 0.1 0.2 0.7 0.0 0.2 17 C py 0.3 0.1 0.1 0.0 0.0 0.3 17 C dz2 0.3 0.1 0.1 0.1 0.0 4.5 17 C dxz 0.0 0.0 0.0 0.0 3.0 0.0 17 C dyz 0.0 0.2 1.1 0.2 0.0 1.2 17 C dx2y2 0.8 0.0 0.1 0.1 0.0 1.0 17 C dxy 0.0 0.0 0.0 0.0 1.1 0.0 18 C s 0.0 1.0 0.4 0.1 0.0 0.1 18 C pz 0.6 0.2 0.2 0.0 0.0 0.4 18 C py 0.0 0.1 0.6 2.6 0.0 0.0 18 C dz2 1.5 0.9 0.1 1.4 0.0 0.2 18 C dxz 0.0 0.0 0.0 0.0 0.4 0.0 18 C dyz 1.7 0.0 1.0 1.0 0.0 1.5 18 C dx2y2 0.1 0.1 1.3 1.2 0.0 0.1 18 C dxy 0.0 0.0 0.0 0.0 2.8 0.0 19 C s 0.0 1.0 0.4 0.1 0.0 0.1 19 C pz 0.6 0.2 0.2 0.0 0.0 0.4 19 C py 0.0 0.1 0.6 2.6 0.0 0.0 19 C dz2 1.5 0.9 0.1 1.4 0.0 0.2 19 C dxz 0.0 0.0 0.0 0.0 0.4 0.0 19 C dyz 1.7 0.0 1.0 1.0 0.0 1.5 19 C dx2y2 0.1 0.1 1.3 1.2 0.0 0.1 19 C dxy 0.0 0.0 0.0 0.0 2.8 0.0 20 H pz 4.3 2.7 1.0 4.0 0.0 4.2 20 H px 0.0 0.0 0.0 0.0 2.2 0.0 20 H py 1.3 0.2 0.1 0.3 0.0 0.1 21 H pz 4.3 2.7 1.0 4.0 0.0 4.2 21 H px 0.0 0.0 0.0 0.0 2.2 0.0 21 H py 1.3 0.2 0.1 0.3 0.0 0.1 22 C s 0.4 0.1 0.3 0.3 0.0 2.1 22 C pz 0.6 0.1 0.2 0.7 0.0 0.2 22 C py 0.3 0.1 0.1 0.0 0.0 0.3 22 C dz2 0.3 0.1 0.1 0.1 0.0 4.5 22 C dxz 0.0 0.0 0.0 0.0 3.0 0.0 22 C dyz 0.0 0.2 1.1 0.2 0.0 1.2 22 C dx2y2 0.8 0.0 0.1 0.1 0.0 1.0 22 C dxy 0.0 0.0 0.0 0.0 1.1 0.0 23 C s 0.4 0.1 0.3 0.3 0.0 2.1 23 C pz 0.6 0.1 0.2 0.7 0.0 0.2 23 C py 0.3 0.1 0.1 0.0 0.0 0.3 23 C dz2 0.3 0.1 0.1 0.1 0.0 4.5 23 C dxz 0.0 0.0 0.0 0.0 3.0 0.0 23 C dyz 0.0 0.2 1.1 0.2 0.0 1.2 23 C dx2y2 0.8 0.0 0.1 0.1 0.0 1.0 23 C dxy 0.0 0.0 0.0 0.0 1.1 0.0 24 C s 0.1 0.2 0.0 0.1 0.0 0.3 24 C pz 0.1 0.1 0.3 0.2 0.0 0.5 24 C py 0.1 0.0 0.2 0.1 0.0 0.3 24 C dz2 0.3 0.3 0.0 0.1 0.0 0.1 24 C dxz 0.0 0.0 0.0 0.0 4.1 0.0 24 C dyz 0.1 0.1 0.0 1.3 0.0 0.4 24 C dx2y2 0.1 0.1 0.0 0.0 0.0 0.3 24 C dxy 0.0 0.0 0.0 0.0 0.3 0.0 25 C s 0.1 0.2 0.0 0.1 0.0 0.3 25 C pz 0.1 0.1 0.3 0.2 0.0 0.5 25 C py 0.1 0.0 0.2 0.1 0.0 0.3 25 C dz2 0.3 0.3 0.0 0.1 0.0 0.1 25 C dxz 0.0 0.0 0.0 0.0 4.1 0.0 25 C dyz 0.1 0.1 0.0 1.3 0.0 0.4 25 C dx2y2 0.1 0.1 0.0 0.0 0.0 0.3 25 C dxy 0.0 0.0 0.0 0.0 0.3 0.0 26 H pz 1.5 0.1 0.1 3.0 0.0 2.4 26 H px 0.0 0.0 0.0 0.0 1.1 0.0 26 H py 0.3 0.0 0.4 0.0 0.0 0.0 27 H pz 1.5 0.1 0.1 3.0 0.0 2.4 27 H px 0.0 0.0 0.0 0.0 1.1 0.0 27 H py 0.3 0.0 0.4 0.0 0.0 0.0 28 H pz 0.5 0.0 0.1 0.3 0.0 0.2 28 H px 0.0 0.0 0.0 0.0 2.0 0.0 28 H py 0.4 0.1 1.2 0.6 0.0 0.2 29 H pz 0.5 0.0 0.1 0.3 0.0 0.2 29 H px 0.0 0.0 0.0 0.0 2.0 0.0 29 H py 0.4 0.1 1.2 0.6 0.0 0.2 30 C s 0.1 0.2 0.0 0.1 0.0 0.3 30 C pz 0.1 0.1 0.3 0.2 0.0 0.5 30 C py 0.1 0.0 0.2 0.1 0.0 0.3 30 C dz2 0.3 0.3 0.0 0.1 0.0 0.1 30 C dxz 0.0 0.0 0.0 0.0 4.1 0.0 30 C dyz 0.1 0.1 0.0 1.3 0.0 0.4 30 C dx2y2 0.1 0.1 0.0 0.0 0.0 0.3 30 C dxy 0.0 0.0 0.0 0.0 0.3 0.0 31 C s 0.1 0.2 0.0 0.1 0.0 0.3 31 C pz 0.1 0.1 0.3 0.2 0.0 0.5 31 C py 0.1 0.0 0.2 0.1 0.0 0.3 31 C dz2 0.3 0.3 0.0 0.1 0.0 0.1 31 C dxz 0.0 0.0 0.0 0.0 4.1 0.0 31 C dyz 0.1 0.1 0.0 1.3 0.0 0.4 31 C dx2y2 0.1 0.1 0.0 0.0 0.0 0.3 31 C dxy 0.0 0.0 0.0 0.0 0.3 0.0 32 H pz 1.5 0.1 0.1 3.0 0.0 2.4 32 H px 0.0 0.0 0.0 0.0 1.1 0.0 32 H py 0.3 0.0 0.4 0.0 0.0 0.0 33 H pz 1.5 0.1 0.1 3.0 0.0 2.4 33 H px 0.0 0.0 0.0 0.0 1.1 0.0 33 H py 0.3 0.0 0.4 0.0 0.0 0.0 34 H pz 0.5 0.0 0.1 0.3 0.0 0.2 34 H px 0.0 0.0 0.0 0.0 2.0 0.0 34 H py 0.4 0.1 1.2 0.6 0.0 0.2 35 H pz 0.5 0.0 0.1 0.3 0.0 0.2 35 H px 0.0 0.0 0.0 0.0 2.0 0.0 35 H py 0.4 0.1 1.2 0.6 0.0 0.2 336 337 338 339 340 341 2.74055 2.76420 2.77297 2.77642 2.77695 2.81449 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.2 0.0 1.3 0.0 5.2 0 C pz 0.0 0.1 0.0 0.0 0.0 0.0 0 C py 0.0 0.0 0.0 0.5 0.0 2.4 0 C dz2 0.0 1.7 0.0 0.0 0.0 0.2 0 C dxz 2.7 0.0 2.3 0.0 0.6 0.0 0 C dyz 0.0 0.4 0.0 1.1 0.0 0.1 0 C dx2y2 0.0 0.0 0.0 2.1 0.0 8.8 0 C dxy 0.1 0.0 1.3 0.0 3.1 0.0 1 C s 0.0 0.2 0.0 1.3 0.0 5.2 1 C pz 0.0 0.1 0.0 0.0 0.0 0.0 1 C py 0.0 0.0 0.0 0.5 0.0 2.4 1 C dz2 0.0 1.7 0.0 0.0 0.0 0.2 1 C dxz 2.7 0.0 2.3 0.0 0.6 0.0 1 C dyz 0.0 0.4 0.0 1.1 0.0 0.1 1 C dx2y2 0.0 0.0 0.0 2.1 0.0 8.8 1 C dxy 0.1 0.0 1.3 0.0 3.1 0.0 2 C s 0.0 0.1 0.0 0.5 0.0 0.0 2 C pz 0.0 0.0 0.0 0.0 0.0 0.7 2 C py 0.0 0.3 0.0 0.3 0.0 0.0 2 C dz2 0.0 0.4 0.0 0.1 0.0 0.0 2 C dxz 0.0 0.0 0.0 0.0 3.0 0.0 2 C dyz 0.0 0.0 0.0 0.0 0.0 0.4 2 C dx2y2 0.0 0.2 0.0 0.2 0.0 0.0 2 C dxy 3.5 0.0 2.9 0.0 0.0 0.0 3 C s 0.0 0.2 0.0 1.3 0.0 5.2 3 C pz 0.0 0.1 0.0 0.0 0.0 0.0 3 C py 0.0 0.0 0.0 0.5 0.0 2.4 3 C dz2 0.0 1.7 0.0 0.0 0.0 0.2 3 C dxz 2.7 0.0 2.3 0.0 0.6 0.0 3 C dyz 0.0 0.4 0.0 1.1 0.0 0.1 3 C dx2y2 0.0 0.0 0.0 2.1 0.0 8.8 3 C dxy 0.1 0.0 1.3 0.0 3.1 0.0 4 C s 0.0 0.2 0.0 1.3 0.0 5.2 4 C pz 0.0 0.1 0.0 0.0 0.0 0.0 4 C py 0.0 0.0 0.0 0.5 0.0 2.4 4 C dz2 0.0 1.7 0.0 0.0 0.0 0.2 4 C dxz 2.7 0.0 2.3 0.0 0.6 0.0 4 C dyz 0.0 0.4 0.0 1.1 0.0 0.1 4 C dx2y2 0.0 0.0 0.0 2.1 0.0 8.8 4 C dxy 0.1 0.0 1.3 0.0 3.1 0.0 5 C s 0.0 0.1 0.0 0.5 0.0 0.0 5 C pz 0.0 0.0 0.0 0.0 0.0 0.7 5 C py 0.0 0.3 0.0 0.3 0.0 0.0 5 C dz2 0.0 0.4 0.0 0.1 0.0 0.0 5 C dxz 0.0 0.0 0.0 0.0 3.0 0.0 5 C dyz 0.0 0.0 0.0 0.0 0.0 0.4 5 C dx2y2 0.0 0.2 0.0 0.2 0.0 0.0 5 C dxy 3.5 0.0 2.9 0.0 0.0 0.0 6 C s 0.0 0.4 0.0 0.1 0.0 0.2 6 C pz 0.0 0.1 0.0 0.6 0.0 0.4 6 C py 0.0 0.3 0.0 0.2 0.0 0.2 6 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 6 C dxz 0.2 0.0 3.4 0.0 1.4 0.0 6 C dyz 0.0 0.7 0.0 0.6 0.0 0.4 6 C dx2y2 0.0 0.2 0.0 0.2 0.0 0.1 6 C dxy 3.3 0.0 0.1 0.0 2.0 0.0 7 C s 0.0 0.4 0.0 0.1 0.0 0.2 7 C pz 0.0 0.1 0.0 0.6 0.0 0.4 7 C py 0.0 0.3 0.0 0.2 0.0 0.2 7 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 7 C dxz 0.2 0.0 3.4 0.0 1.4 0.0 7 C dyz 0.0 0.7 0.0 0.6 0.0 0.4 7 C dx2y2 0.0 0.2 0.0 0.2 0.0 0.1 7 C dxy 3.3 0.0 0.1 0.0 2.0 0.0 8 H s 0.0 0.1 0.0 0.1 0.0 0.0 8 H px 2.4 0.0 2.2 0.0 0.0 0.0 8 H py 0.0 1.4 0.0 2.3 0.0 0.0 9 C s 0.0 0.4 0.0 0.1 0.0 0.2 9 C pz 0.0 0.1 0.0 0.6 0.0 0.4 9 C py 0.0 0.3 0.0 0.2 0.0 0.2 9 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 9 C dxz 0.2 0.0 3.4 0.0 1.4 0.0 9 C dyz 0.0 0.7 0.0 0.6 0.0 0.4 9 C dx2y2 0.0 0.2 0.0 0.2 0.0 0.1 9 C dxy 3.3 0.0 0.1 0.0 2.0 0.0 10 C s 0.0 0.4 0.0 0.1 0.0 0.2 10 C pz 0.0 0.1 0.0 0.6 0.0 0.4 10 C py 0.0 0.3 0.0 0.2 0.0 0.2 10 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 10 C dxz 0.2 0.0 3.4 0.0 1.4 0.0 10 C dyz 0.0 0.7 0.0 0.6 0.0 0.4 10 C dx2y2 0.0 0.2 0.0 0.2 0.0 0.1 10 C dxy 3.3 0.0 0.1 0.0 2.0 0.0 11 H s 0.0 0.1 0.0 0.1 0.0 0.0 11 H px 2.4 0.0 2.2 0.0 0.0 0.0 11 H py 0.0 1.4 0.0 2.3 0.0 0.0 12 C s 0.0 0.1 0.0 4.4 0.0 0.3 12 C pz 0.0 0.2 0.0 0.0 0.0 0.0 12 C py 0.0 0.1 0.0 0.4 0.0 0.7 12 C dz2 0.0 0.1 0.0 1.5 0.0 0.0 12 C dxz 2.3 0.0 0.9 0.0 3.2 0.0 12 C dyz 0.0 0.9 0.0 0.0 0.0 1.1 12 C dx2y2 0.0 0.4 0.0 4.4 0.0 1.2 12 C dxy 1.0 0.0 2.8 0.0 0.3 0.0 13 C s 0.0 0.1 0.0 4.4 0.0 0.3 13 C pz 0.0 0.2 0.0 0.0 0.0 0.0 13 C py 0.0 0.1 0.0 0.4 0.0 0.7 13 C dz2 0.0 0.1 0.0 1.5 0.0 0.0 13 C dxz 2.3 0.0 0.9 0.0 3.2 0.0 13 C dyz 0.0 0.9 0.0 0.0 0.0 1.1 13 C dx2y2 0.0 0.4 0.0 4.4 0.0 1.2 13 C dxy 1.0 0.0 2.8 0.0 0.3 0.0 14 H pz 0.0 0.5 0.0 0.0 0.0 0.1 14 H px 2.2 0.0 0.1 0.0 1.3 0.0 14 H py 0.0 0.3 0.0 0.9 0.0 1.1 15 H pz 0.0 0.5 0.0 0.0 0.0 0.1 15 H px 2.2 0.0 0.1 0.0 1.3 0.0 15 H py 0.0 0.3 0.0 0.9 0.0 1.1 16 C s 0.0 2.2 0.0 0.1 0.0 0.0 16 C pz 0.0 0.1 0.0 0.3 0.0 0.2 16 C py 0.0 0.1 0.0 0.2 0.0 0.1 16 C dz2 0.0 5.9 0.0 0.0 0.0 0.0 16 C dxz 1.3 0.0 0.6 0.0 0.1 0.0 16 C dyz 0.0 1.1 0.0 0.0 0.0 0.0 16 C dx2y2 0.0 0.5 0.0 0.2 0.0 0.0 16 C dxy 1.9 0.0 2.7 0.0 3.3 0.0 17 C s 0.0 2.2 0.0 0.1 0.0 0.0 17 C pz 0.0 0.1 0.0 0.3 0.0 0.2 17 C py 0.0 0.1 0.0 0.2 0.0 0.1 17 C dz2 0.0 5.9 0.0 0.0 0.0 0.0 17 C dxz 1.3 0.0 0.6 0.0 0.1 0.0 17 C dyz 0.0 1.1 0.0 0.0 0.0 0.0 17 C dx2y2 0.0 0.5 0.0 0.2 0.0 0.0 17 C dxy 1.9 0.0 2.7 0.0 3.3 0.0 18 C s 0.0 0.1 0.0 4.4 0.0 0.3 18 C pz 0.0 0.2 0.0 0.0 0.0 0.0 18 C py 0.0 0.1 0.0 0.4 0.0 0.7 18 C dz2 0.0 0.1 0.0 1.5 0.0 0.0 18 C dxz 2.3 0.0 0.9 0.0 3.2 0.0 18 C dyz 0.0 0.9 0.0 0.0 0.0 1.1 18 C dx2y2 0.0 0.4 0.0 4.4 0.0 1.2 18 C dxy 1.0 0.0 2.8 0.0 0.3 0.0 19 C s 0.0 0.1 0.0 4.4 0.0 0.3 19 C pz 0.0 0.2 0.0 0.0 0.0 0.0 19 C py 0.0 0.1 0.0 0.4 0.0 0.7 19 C dz2 0.0 0.1 0.0 1.5 0.0 0.0 19 C dxz 2.3 0.0 0.9 0.0 3.2 0.0 19 C dyz 0.0 0.9 0.0 0.0 0.0 1.1 19 C dx2y2 0.0 0.4 0.0 4.4 0.0 1.2 19 C dxy 1.0 0.0 2.8 0.0 0.3 0.0 20 H pz 0.0 0.5 0.0 0.0 0.0 0.1 20 H px 2.2 0.0 0.1 0.0 1.3 0.0 20 H py 0.0 0.3 0.0 0.9 0.0 1.1 21 H pz 0.0 0.5 0.0 0.0 0.0 0.1 21 H px 2.2 0.0 0.1 0.0 1.3 0.0 21 H py 0.0 0.3 0.0 0.9 0.0 1.1 22 C s 0.0 2.2 0.0 0.1 0.0 0.0 22 C pz 0.0 0.1 0.0 0.3 0.0 0.2 22 C py 0.0 0.1 0.0 0.2 0.0 0.1 22 C dz2 0.0 5.9 0.0 0.0 0.0 0.0 22 C dxz 1.3 0.0 0.6 0.0 0.1 0.0 22 C dyz 0.0 1.1 0.0 0.0 0.0 0.0 22 C dx2y2 0.0 0.5 0.0 0.2 0.0 0.0 22 C dxy 1.9 0.0 2.7 0.0 3.3 0.0 23 C s 0.0 2.2 0.0 0.1 0.0 0.0 23 C pz 0.0 0.1 0.0 0.3 0.0 0.2 23 C py 0.0 0.1 0.0 0.2 0.0 0.1 23 C dz2 0.0 5.9 0.0 0.0 0.0 0.0 23 C dxz 1.3 0.0 0.6 0.0 0.1 0.0 23 C dyz 0.0 1.1 0.0 0.0 0.0 0.0 23 C dx2y2 0.0 0.5 0.0 0.2 0.0 0.0 23 C dxy 1.9 0.0 2.7 0.0 3.3 0.0 24 C s 0.0 0.5 0.0 0.3 0.0 0.1 24 C pz 0.0 0.4 0.0 0.1 0.0 0.0 24 C py 0.0 0.5 0.0 0.0 0.0 0.0 24 C dxz 0.7 0.0 3.4 0.0 2.1 0.0 24 C dyz 0.0 0.4 0.0 0.4 0.0 0.4 24 C dx2y2 0.0 1.0 0.0 0.9 0.0 0.0 24 C dxy 2.6 0.0 0.1 0.0 1.0 0.0 25 C s 0.0 0.5 0.0 0.3 0.0 0.1 25 C pz 0.0 0.4 0.0 0.1 0.0 0.0 25 C py 0.0 0.5 0.0 0.0 0.0 0.0 25 C dxz 0.7 0.0 3.4 0.0 2.1 0.0 25 C dyz 0.0 0.4 0.0 0.4 0.0 0.4 25 C dx2y2 0.0 1.0 0.0 0.9 0.0 0.0 25 C dxy 2.6 0.0 0.1 0.0 1.0 0.0 26 H pz 0.0 1.2 0.0 1.0 0.0 0.6 26 H px 1.6 0.0 2.3 0.0 2.5 0.0 26 H py 0.0 0.6 0.0 0.8 0.0 0.3 27 H pz 0.0 1.2 0.0 1.0 0.0 0.6 27 H px 1.6 0.0 2.3 0.0 2.5 0.0 27 H py 0.0 0.6 0.0 0.8 0.0 0.3 28 H pz 0.0 1.1 0.0 0.2 0.0 0.0 28 H px 2.2 0.0 2.5 0.0 2.6 0.0 28 H py 0.0 1.0 0.0 0.4 0.0 0.1 29 H pz 0.0 1.1 0.0 0.2 0.0 0.0 29 H px 2.2 0.0 2.5 0.0 2.6 0.0 29 H py 0.0 1.0 0.0 0.4 0.0 0.1 30 C s 0.0 0.5 0.0 0.3 0.0 0.1 30 C pz 0.0 0.4 0.0 0.1 0.0 0.0 30 C py 0.0 0.5 0.0 0.0 0.0 0.0 30 C dxz 0.7 0.0 3.4 0.0 2.1 0.0 30 C dyz 0.0 0.4 0.0 0.4 0.0 0.4 30 C dx2y2 0.0 1.0 0.0 0.9 0.0 0.0 30 C dxy 2.6 0.0 0.1 0.0 1.0 0.0 31 C s 0.0 0.5 0.0 0.3 0.0 0.1 31 C pz 0.0 0.4 0.0 0.1 0.0 0.0 31 C py 0.0 0.5 0.0 0.0 0.0 0.0 31 C dxz 0.7 0.0 3.4 0.0 2.1 0.0 31 C dyz 0.0 0.4 0.0 0.4 0.0 0.4 31 C dx2y2 0.0 1.0 0.0 0.9 0.0 0.0 31 C dxy 2.6 0.0 0.1 0.0 1.0 0.0 32 H pz 0.0 1.2 0.0 1.0 0.0 0.6 32 H px 1.6 0.0 2.3 0.0 2.5 0.0 32 H py 0.0 0.6 0.0 0.8 0.0 0.3 33 H pz 0.0 1.2 0.0 1.0 0.0 0.6 33 H px 1.6 0.0 2.3 0.0 2.5 0.0 33 H py 0.0 0.6 0.0 0.8 0.0 0.3 34 H pz 0.0 1.1 0.0 0.2 0.0 0.0 34 H px 2.2 0.0 2.5 0.0 2.6 0.0 34 H py 0.0 1.0 0.0 0.4 0.0 0.1 35 H pz 0.0 1.1 0.0 0.2 0.0 0.0 35 H px 2.2 0.0 2.5 0.0 2.6 0.0 35 H py 0.0 1.0 0.0 0.4 0.0 0.1 342 343 344 345 346 347 2.82344 2.83951 2.85846 2.89029 2.89392 2.89746 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.3 0.7 0.1 0.6 0.9 3.1 0 C pz 1.2 0.2 0.0 0.6 0.0 0.0 0 C py 0.0 0.0 1.5 0.1 0.3 0.5 0 C dz2 0.8 1.8 0.4 0.5 0.0 2.8 0 C dyz 3.2 0.0 0.5 0.6 1.6 0.0 0 C dx2y2 0.0 0.0 0.6 0.2 0.2 1.5 1 C s 0.3 0.7 0.1 0.6 0.9 3.1 1 C pz 1.2 0.2 0.0 0.6 0.0 0.0 1 C py 0.0 0.0 1.5 0.1 0.3 0.5 1 C dz2 0.8 1.8 0.4 0.5 0.0 2.8 1 C dyz 3.2 0.0 0.5 0.6 1.6 0.0 1 C dx2y2 0.0 0.0 0.6 0.2 0.2 1.5 2 C s 5.2 0.0 0.0 0.0 0.4 2.9 2 C pz 0.0 0.4 0.8 0.0 0.0 0.0 2 C py 1.1 0.0 0.0 0.0 0.2 0.9 2 C dz2 6.0 0.0 0.0 0.0 0.0 4.4 2 C dyz 0.0 8.2 0.1 0.2 0.0 0.0 2 C dx2y2 1.3 0.0 0.0 0.0 0.0 1.3 3 C s 0.3 0.7 0.1 0.6 0.9 3.1 3 C pz 1.2 0.2 0.0 0.6 0.0 0.0 3 C py 0.0 0.0 1.5 0.1 0.3 0.5 3 C dz2 0.8 1.8 0.4 0.5 0.0 2.8 3 C dyz 3.2 0.0 0.5 0.6 1.6 0.0 3 C dx2y2 0.0 0.0 0.6 0.2 0.2 1.5 4 C s 0.3 0.7 0.1 0.6 0.9 3.1 4 C pz 1.2 0.2 0.0 0.6 0.0 0.0 4 C py 0.0 0.0 1.5 0.1 0.3 0.5 4 C dz2 0.8 1.8 0.4 0.5 0.0 2.8 4 C dyz 3.2 0.0 0.5 0.6 1.6 0.0 4 C dx2y2 0.0 0.0 0.6 0.2 0.2 1.5 5 C s 5.2 0.0 0.0 0.0 0.4 2.9 5 C pz 0.0 0.4 0.8 0.0 0.0 0.0 5 C py 1.1 0.0 0.0 0.0 0.2 0.9 5 C dz2 6.0 0.0 0.0 0.0 0.0 4.4 5 C dyz 0.0 8.2 0.1 0.2 0.0 0.0 5 C dx2y2 1.3 0.0 0.0 0.0 0.0 1.3 6 C s 2.3 1.7 0.7 2.1 0.1 1.9 6 C pz 0.1 0.1 0.3 0.0 1.8 0.0 6 C py 0.2 1.0 0.5 0.3 0.0 0.4 6 C dz2 3.5 1.4 0.0 3.3 0.0 3.1 6 C dyz 1.5 1.5 0.2 1.2 0.4 0.4 6 C dx2y2 0.4 0.8 0.1 0.6 0.0 0.8 7 C s 2.3 1.7 0.7 2.1 0.1 1.9 7 C pz 0.1 0.1 0.3 0.0 1.8 0.0 7 C py 0.2 1.0 0.5 0.3 0.0 0.4 7 C dz2 3.5 1.4 0.0 3.3 0.0 3.1 7 C dyz 1.5 1.5 0.2 1.2 0.4 0.4 7 C dx2y2 0.4 0.8 0.1 0.6 0.0 0.8 8 H s 0.1 0.0 0.0 0.0 0.1 0.1 8 H pz 0.0 3.3 2.4 0.2 0.0 0.0 8 H py 0.0 0.0 0.0 0.0 1.4 0.2 9 C s 2.3 1.7 0.7 2.1 0.1 1.9 9 C pz 0.1 0.1 0.3 0.0 1.8 0.0 9 C py 0.2 1.0 0.5 0.3 0.0 0.4 9 C dz2 3.5 1.4 0.0 3.3 0.0 3.1 9 C dyz 1.5 1.5 0.2 1.2 0.4 0.4 9 C dx2y2 0.4 0.8 0.1 0.6 0.0 0.8 10 C s 2.3 1.7 0.7 2.1 0.1 1.9 10 C pz 0.1 0.1 0.3 0.0 1.8 0.0 10 C py 0.2 1.0 0.5 0.3 0.0 0.4 10 C dz2 3.5 1.4 0.0 3.3 0.0 3.1 10 C dyz 1.5 1.5 0.2 1.2 0.4 0.4 10 C dx2y2 0.4 0.8 0.1 0.6 0.0 0.8 11 H s 0.1 0.0 0.0 0.0 0.1 0.1 11 H pz 0.0 3.3 2.4 0.2 0.0 0.0 11 H py 0.0 0.0 0.0 0.0 1.4 0.2 12 C s 0.6 0.8 2.5 1.3 0.0 1.0 12 C pz 0.4 0.7 0.0 0.1 0.2 0.0 12 C py 0.1 0.0 0.2 0.4 0.4 0.2 12 C dz2 0.8 2.5 0.4 0.2 0.2 0.4 12 C dyz 0.9 1.0 2.0 0.0 5.3 0.0 12 C dx2y2 0.1 0.0 2.2 1.4 0.1 1.0 13 C s 0.6 0.8 2.5 1.3 0.0 1.0 13 C pz 0.4 0.7 0.0 0.1 0.2 0.0 13 C py 0.1 0.0 0.2 0.4 0.4 0.2 13 C dz2 0.8 2.5 0.4 0.2 0.2 0.4 13 C dyz 0.9 1.0 2.0 0.0 5.3 0.0 13 C dx2y2 0.1 0.0 2.2 1.4 0.1 1.0 14 H s 0.0 0.1 0.2 0.0 0.0 0.0 14 H pz 0.6 0.6 0.8 0.6 5.5 0.1 14 H py 0.2 0.8 2.0 0.1 0.1 0.0 15 H s 0.0 0.1 0.2 0.0 0.0 0.0 15 H pz 0.6 0.6 0.8 0.6 5.5 0.1 15 H py 0.2 0.8 2.0 0.1 0.1 0.0 16 C s 0.0 0.1 0.0 1.1 0.1 0.4 16 C pz 0.0 0.0 0.9 0.0 0.8 0.0 16 C py 0.0 0.2 0.0 0.1 0.1 0.0 16 C dz2 0.1 0.5 0.0 2.7 0.0 1.0 16 C dyz 0.1 0.0 0.1 0.8 0.2 0.1 16 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.1 17 C s 0.0 0.1 0.0 1.1 0.1 0.4 17 C pz 0.0 0.0 0.9 0.0 0.8 0.0 17 C py 0.0 0.2 0.0 0.1 0.1 0.0 17 C dz2 0.1 0.5 0.0 2.7 0.0 1.0 17 C dyz 0.1 0.0 0.1 0.8 0.2 0.1 17 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.1 18 C s 0.6 0.8 2.5 1.3 0.0 1.0 18 C pz 0.4 0.7 0.0 0.1 0.2 0.0 18 C py 0.1 0.0 0.2 0.4 0.4 0.2 18 C dz2 0.8 2.5 0.4 0.2 0.2 0.4 18 C dyz 0.9 1.0 2.0 0.0 5.3 0.0 18 C dx2y2 0.1 0.0 2.2 1.4 0.1 1.0 19 C s 0.6 0.8 2.5 1.3 0.0 1.0 19 C pz 0.4 0.7 0.0 0.1 0.2 0.0 19 C py 0.1 0.0 0.2 0.4 0.4 0.2 19 C dz2 0.8 2.5 0.4 0.2 0.2 0.4 19 C dyz 0.9 1.0 2.0 0.0 5.3 0.0 19 C dx2y2 0.1 0.0 2.2 1.4 0.1 1.0 20 H s 0.0 0.1 0.2 0.0 0.0 0.0 20 H pz 0.6 0.6 0.8 0.6 5.5 0.1 20 H py 0.2 0.8 2.0 0.1 0.1 0.0 21 H s 0.0 0.1 0.2 0.0 0.0 0.0 21 H pz 0.6 0.6 0.8 0.6 5.5 0.1 21 H py 0.2 0.8 2.0 0.1 0.1 0.0 22 C s 0.0 0.1 0.0 1.1 0.1 0.4 22 C pz 0.0 0.0 0.9 0.0 0.8 0.0 22 C py 0.0 0.2 0.0 0.1 0.1 0.0 22 C dz2 0.1 0.5 0.0 2.7 0.0 1.0 22 C dyz 0.1 0.0 0.1 0.8 0.2 0.1 22 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.1 23 C s 0.0 0.1 0.0 1.1 0.1 0.4 23 C pz 0.0 0.0 0.9 0.0 0.8 0.0 23 C py 0.0 0.2 0.0 0.1 0.1 0.0 23 C dz2 0.1 0.5 0.0 2.7 0.0 1.0 23 C dyz 0.1 0.0 0.1 0.8 0.2 0.1 23 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.1 24 C s 0.1 0.0 1.1 0.3 0.9 0.1 24 C pz 0.0 0.0 0.1 0.0 0.1 0.0 24 C py 0.0 0.1 0.0 0.3 0.0 0.1 24 C dz2 0.0 0.3 0.1 0.5 0.2 0.1 24 C dyz 0.0 0.0 1.4 0.0 0.9 0.0 24 C dx2y2 0.2 0.1 1.3 1.3 0.7 0.4 25 C s 0.1 0.0 1.1 0.3 0.9 0.1 25 C pz 0.0 0.0 0.1 0.0 0.1 0.0 25 C py 0.0 0.1 0.0 0.3 0.0 0.1 25 C dz2 0.0 0.3 0.1 0.5 0.2 0.1 25 C dyz 0.0 0.0 1.4 0.0 0.9 0.0 25 C dx2y2 0.2 0.1 1.3 1.3 0.7 0.4 26 H pz 0.2 0.0 2.6 0.4 2.0 0.1 26 H py 0.0 0.8 0.0 0.9 0.6 0.2 27 H pz 0.2 0.0 2.6 0.4 2.0 0.1 27 H py 0.0 0.8 0.0 0.9 0.6 0.2 28 H pz 0.0 0.9 0.2 0.7 0.0 0.1 28 H py 0.2 0.2 0.3 1.2 0.1 0.3 29 H pz 0.0 0.9 0.2 0.7 0.0 0.1 29 H py 0.2 0.2 0.3 1.2 0.1 0.3 30 C s 0.1 0.0 1.1 0.3 0.9 0.1 30 C pz 0.0 0.0 0.1 0.0 0.1 0.0 30 C py 0.0 0.1 0.0 0.3 0.0 0.1 30 C dz2 0.0 0.3 0.1 0.5 0.2 0.1 30 C dyz 0.0 0.0 1.4 0.0 0.9 0.0 30 C dx2y2 0.2 0.1 1.3 1.3 0.7 0.4 31 C s 0.1 0.0 1.1 0.3 0.9 0.1 31 C pz 0.0 0.0 0.1 0.0 0.1 0.0 31 C py 0.0 0.1 0.0 0.3 0.0 0.1 31 C dz2 0.0 0.3 0.1 0.5 0.2 0.1 31 C dyz 0.0 0.0 1.4 0.0 0.9 0.0 31 C dx2y2 0.2 0.1 1.3 1.3 0.7 0.4 32 H pz 0.2 0.0 2.6 0.4 2.0 0.1 32 H py 0.0 0.8 0.0 0.9 0.6 0.2 33 H pz 0.2 0.0 2.6 0.4 2.0 0.1 33 H py 0.0 0.8 0.0 0.9 0.6 0.2 34 H pz 0.0 0.9 0.2 0.7 0.0 0.1 34 H py 0.2 0.2 0.3 1.2 0.1 0.3 35 H pz 0.0 0.9 0.2 0.7 0.0 0.1 35 H py 0.2 0.2 0.3 1.2 0.1 0.3 348 349 350 351 352 353 2.93298 2.97339 2.97531 3.03661 3.06346 3.10853 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 1.1 0.5 0.4 0.3 0.6 0 C pz 0.9 0.0 0.2 0.1 0.3 0.0 0 C py 0.0 1.0 0.2 0.3 0.0 0.2 0 C dz2 0.0 6.5 0.2 1.8 0.1 1.5 0 C dyz 6.6 0.0 0.3 0.2 0.4 1.9 0 C dx2y2 0.0 0.1 1.0 0.0 0.3 0.0 1 C s 0.1 1.1 0.5 0.4 0.3 0.6 1 C pz 0.9 0.0 0.2 0.1 0.3 0.0 1 C py 0.0 1.0 0.2 0.3 0.0 0.2 1 C dz2 0.0 6.5 0.2 1.8 0.1 1.5 1 C dyz 6.6 0.0 0.3 0.2 0.4 1.9 1 C dx2y2 0.0 0.1 1.0 0.0 0.3 0.0 2 C s 0.0 1.3 1.6 0.0 0.0 2.0 2 C pz 3.5 0.0 0.0 0.1 0.1 0.0 2 C py 0.0 2.0 0.2 0.0 0.0 0.4 2 C dz2 0.0 0.6 2.3 0.0 0.0 2.5 2 C dyz 0.4 0.0 0.0 3.0 2.5 0.0 2 C dx2y2 0.0 0.4 0.3 0.0 0.0 0.3 3 C s 0.1 1.1 0.5 0.4 0.3 0.6 3 C pz 0.9 0.0 0.2 0.1 0.3 0.0 3 C py 0.0 1.0 0.2 0.3 0.0 0.2 3 C dz2 0.0 6.5 0.2 1.8 0.1 1.5 3 C dyz 6.6 0.0 0.3 0.2 0.4 1.9 3 C dx2y2 0.0 0.1 1.0 0.0 0.3 0.0 4 C s 0.1 1.1 0.5 0.4 0.3 0.6 4 C pz 0.9 0.0 0.2 0.1 0.3 0.0 4 C py 0.0 1.0 0.2 0.3 0.0 0.2 4 C dz2 0.0 6.5 0.2 1.8 0.1 1.5 4 C dyz 6.6 0.0 0.3 0.2 0.4 1.9 4 C dx2y2 0.0 0.1 1.0 0.0 0.3 0.0 5 C s 0.0 1.3 1.6 0.0 0.0 2.0 5 C pz 3.5 0.0 0.0 0.1 0.1 0.0 5 C py 0.0 2.0 0.2 0.0 0.0 0.4 5 C dz2 0.0 0.6 2.3 0.0 0.0 2.5 5 C dyz 0.4 0.0 0.0 3.0 2.5 0.0 5 C dx2y2 0.0 0.4 0.3 0.0 0.0 0.3 6 C s 0.1 0.9 0.2 1.3 1.4 0.1 6 C pz 2.1 0.1 0.2 0.1 0.0 0.0 6 C py 0.0 1.2 0.0 1.0 0.2 0.0 6 C dz2 0.0 0.3 0.4 1.1 1.1 0.0 6 C dyz 0.1 0.3 2.8 0.5 0.0 3.0 6 C dx2y2 0.0 0.3 0.0 0.2 0.3 0.0 7 C s 0.1 0.9 0.2 1.3 1.4 0.1 7 C pz 2.1 0.1 0.2 0.1 0.0 0.0 7 C py 0.0 1.2 0.0 1.0 0.2 0.0 7 C dz2 0.0 0.3 0.4 1.1 1.1 0.0 7 C dyz 0.1 0.3 2.8 0.5 0.0 3.0 7 C dx2y2 0.0 0.3 0.0 0.2 0.3 0.0 8 H s 0.0 0.3 0.1 0.0 0.0 0.0 8 H pz 8.4 0.0 0.0 0.8 1.5 0.0 8 H py 0.0 3.9 2.2 0.0 0.0 0.0 9 C s 0.1 0.9 0.2 1.3 1.4 0.1 9 C pz 2.1 0.1 0.2 0.1 0.0 0.0 9 C py 0.0 1.2 0.0 1.0 0.2 0.0 9 C dz2 0.0 0.3 0.4 1.1 1.1 0.0 9 C dyz 0.1 0.3 2.8 0.5 0.0 3.0 9 C dx2y2 0.0 0.3 0.0 0.2 0.3 0.0 10 C s 0.1 0.9 0.2 1.3 1.4 0.1 10 C pz 2.1 0.1 0.2 0.1 0.0 0.0 10 C py 0.0 1.2 0.0 1.0 0.2 0.0 10 C dz2 0.0 0.3 0.4 1.1 1.1 0.0 10 C dyz 0.1 0.3 2.8 0.5 0.0 3.0 10 C dx2y2 0.0 0.3 0.0 0.2 0.3 0.0 11 H s 0.0 0.3 0.1 0.0 0.0 0.0 11 H pz 8.4 0.0 0.0 0.8 1.5 0.0 11 H py 0.0 3.9 2.2 0.0 0.0 0.0 12 C s 0.3 0.1 0.0 0.5 0.4 0.0 12 C pz 0.4 0.0 0.8 0.0 0.4 0.0 12 C py 0.2 0.5 0.0 1.0 0.0 0.6 12 C dz2 0.0 2.8 0.0 5.1 0.5 2.9 12 C dyz 1.7 0.0 0.8 0.7 0.5 0.2 12 C dx2y2 0.1 0.3 0.0 0.2 0.6 0.5 13 C s 0.3 0.1 0.0 0.5 0.4 0.0 13 C pz 0.4 0.0 0.8 0.0 0.4 0.0 13 C py 0.2 0.5 0.0 1.0 0.0 0.6 13 C dz2 0.0 2.8 0.0 5.1 0.5 2.9 13 C dyz 1.7 0.0 0.8 0.7 0.5 0.2 13 C dx2y2 0.1 0.3 0.0 0.2 0.6 0.5 14 H s 0.0 0.2 0.0 0.1 0.2 0.0 14 H pz 4.5 0.0 1.5 0.1 0.0 1.5 14 H py 0.3 2.1 0.5 0.9 2.5 0.1 15 H s 0.0 0.2 0.0 0.1 0.2 0.0 15 H pz 4.5 0.0 1.5 0.1 0.0 1.5 15 H py 0.3 2.1 0.5 0.9 2.5 0.1 16 C s 0.0 0.0 0.4 0.2 0.1 0.6 16 C pz 0.3 0.1 0.2 0.1 0.3 0.1 16 C py 0.0 0.2 0.2 0.6 0.0 0.4 16 C dz2 0.0 0.0 0.7 0.2 0.0 0.6 16 C dyz 0.0 0.6 3.2 0.6 5.8 0.0 16 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.1 17 C s 0.0 0.0 0.4 0.2 0.1 0.6 17 C pz 0.3 0.1 0.2 0.1 0.3 0.1 17 C py 0.0 0.2 0.2 0.6 0.0 0.4 17 C dz2 0.0 0.0 0.7 0.2 0.0 0.6 17 C dyz 0.0 0.6 3.2 0.6 5.8 0.0 17 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.1 18 C s 0.3 0.1 0.0 0.5 0.4 0.0 18 C pz 0.4 0.0 0.8 0.0 0.4 0.0 18 C py 0.2 0.5 0.0 1.0 0.0 0.6 18 C dz2 0.0 2.8 0.0 5.1 0.5 2.9 18 C dyz 1.7 0.0 0.8 0.7 0.5 0.2 18 C dx2y2 0.1 0.3 0.0 0.2 0.6 0.5 19 C s 0.3 0.1 0.0 0.5 0.4 0.0 19 C pz 0.4 0.0 0.8 0.0 0.4 0.0 19 C py 0.2 0.5 0.0 1.0 0.0 0.6 19 C dz2 0.0 2.8 0.0 5.1 0.5 2.9 19 C dyz 1.7 0.0 0.8 0.7 0.5 0.2 19 C dx2y2 0.1 0.3 0.0 0.2 0.6 0.5 20 H s 0.0 0.2 0.0 0.1 0.2 0.0 20 H pz 4.5 0.0 1.5 0.1 0.0 1.5 20 H py 0.3 2.1 0.5 0.9 2.5 0.1 21 H s 0.0 0.2 0.0 0.1 0.2 0.0 21 H pz 4.5 0.0 1.5 0.1 0.0 1.5 21 H py 0.3 2.1 0.5 0.9 2.5 0.1 22 C s 0.0 0.0 0.4 0.2 0.1 0.6 22 C pz 0.3 0.1 0.2 0.1 0.3 0.1 22 C py 0.0 0.2 0.2 0.6 0.0 0.4 22 C dz2 0.0 0.0 0.7 0.2 0.0 0.6 22 C dyz 0.0 0.6 3.2 0.6 5.8 0.0 22 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.1 23 C s 0.0 0.0 0.4 0.2 0.1 0.6 23 C pz 0.3 0.1 0.2 0.1 0.3 0.1 23 C py 0.0 0.2 0.2 0.6 0.0 0.4 23 C dz2 0.0 0.0 0.7 0.2 0.0 0.6 23 C dyz 0.0 0.6 3.2 0.6 5.8 0.0 23 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.1 24 C s 0.1 0.0 0.2 0.4 0.3 0.8 24 C pz 0.1 0.0 0.2 0.0 0.4 0.0 24 C py 0.1 0.1 0.1 0.1 0.1 0.2 24 C dz2 0.0 0.2 1.1 0.7 1.2 1.4 24 C dyz 0.1 0.3 0.1 1.5 0.2 2.6 24 C dx2y2 0.1 0.0 0.8 0.1 0.4 0.2 25 C s 0.1 0.0 0.2 0.4 0.3 0.8 25 C pz 0.1 0.0 0.2 0.0 0.4 0.0 25 C py 0.1 0.1 0.1 0.1 0.1 0.2 25 C dz2 0.0 0.2 1.1 0.7 1.2 1.4 25 C dyz 0.1 0.3 0.1 1.5 0.2 2.6 25 C dx2y2 0.1 0.0 0.8 0.1 0.4 0.2 26 H s 0.0 0.0 0.1 0.1 0.0 0.0 26 H pz 0.3 0.1 1.6 0.3 3.3 0.0 26 H py 0.2 0.3 1.0 1.1 0.0 0.0 27 H s 0.0 0.0 0.1 0.1 0.0 0.0 27 H pz 0.3 0.1 1.6 0.3 3.3 0.0 27 H py 0.2 0.3 1.0 1.1 0.0 0.0 28 H pz 0.0 0.2 1.1 0.1 0.8 0.0 28 H py 0.1 0.6 1.0 1.3 0.7 2.1 29 H pz 0.0 0.2 1.1 0.1 0.8 0.0 29 H py 0.1 0.6 1.0 1.3 0.7 2.1 30 C s 0.1 0.0 0.2 0.4 0.3 0.8 30 C pz 0.1 0.0 0.2 0.0 0.4 0.0 30 C py 0.1 0.1 0.1 0.1 0.1 0.2 30 C dz2 0.0 0.2 1.1 0.7 1.2 1.4 30 C dyz 0.1 0.3 0.1 1.5 0.2 2.6 30 C dx2y2 0.1 0.0 0.8 0.1 0.4 0.2 31 C s 0.1 0.0 0.2 0.4 0.3 0.8 31 C pz 0.1 0.0 0.2 0.0 0.4 0.0 31 C py 0.1 0.1 0.1 0.1 0.1 0.2 31 C dz2 0.0 0.2 1.1 0.7 1.2 1.4 31 C dyz 0.1 0.3 0.1 1.5 0.2 2.6 31 C dx2y2 0.1 0.0 0.8 0.1 0.4 0.2 32 H s 0.0 0.0 0.1 0.1 0.0 0.0 32 H pz 0.3 0.1 1.6 0.3 3.3 0.0 32 H py 0.2 0.3 1.0 1.1 0.0 0.0 33 H s 0.0 0.0 0.1 0.1 0.0 0.0 33 H pz 0.3 0.1 1.6 0.3 3.3 0.0 33 H py 0.2 0.3 1.0 1.1 0.0 0.0 34 H pz 0.0 0.2 1.1 0.1 0.8 0.0 34 H py 0.1 0.6 1.0 1.3 0.7 2.1 35 H pz 0.0 0.2 1.1 0.1 0.8 0.0 35 H py 0.1 0.6 1.0 1.3 0.7 2.1 354 355 356 357 358 359 3.11438 3.13223 3.15755 3.16945 3.20782 3.21875 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 1.0 0.5 0.0 0.7 0.2 0 C pz 0.4 0.0 0.0 0.2 0.0 0.1 0 C dz2 0.2 1.9 1.0 0.0 0.1 0.0 0 C dyz 0.6 0.0 1.2 3.6 0.0 0.6 0 C dx2y2 0.2 0.8 0.1 0.0 1.0 0.3 1 C s 0.2 1.0 0.5 0.0 0.7 0.2 1 C pz 0.4 0.0 0.0 0.2 0.0 0.1 1 C dz2 0.2 1.9 1.0 0.0 0.1 0.0 1 C dyz 0.6 0.0 1.2 3.6 0.0 0.6 1 C dx2y2 0.2 0.8 0.1 0.0 1.0 0.3 2 C s 1.4 0.0 0.0 2.0 0.3 0.0 2 C pz 0.0 0.3 0.0 0.0 0.0 0.0 2 C py 0.2 0.0 0.0 0.3 0.0 0.0 2 C dz2 0.8 0.0 0.0 0.6 0.9 0.0 2 C dyz 0.0 7.5 0.8 0.0 0.0 0.1 2 C dx2y2 0.3 0.0 0.0 0.6 0.0 0.0 3 C s 0.2 1.0 0.5 0.0 0.7 0.2 3 C pz 0.4 0.0 0.0 0.2 0.0 0.1 3 C dz2 0.2 1.9 1.0 0.0 0.1 0.0 3 C dyz 0.6 0.0 1.2 3.5 0.0 0.6 3 C dx2y2 0.2 0.8 0.1 0.0 1.0 0.3 4 C s 0.2 1.0 0.5 0.0 0.7 0.2 4 C pz 0.4 0.0 0.0 0.2 0.0 0.1 4 C dz2 0.2 1.9 1.0 0.0 0.1 0.0 4 C dyz 0.6 0.0 1.2 3.5 0.0 0.6 4 C dx2y2 0.2 0.8 0.1 0.0 1.0 0.3 5 C s 1.4 0.0 0.0 2.0 0.3 0.0 5 C pz 0.0 0.3 0.0 0.0 0.0 0.0 5 C py 0.2 0.0 0.0 0.3 0.0 0.0 5 C dz2 0.8 0.0 0.0 0.6 0.9 0.0 5 C dyz 0.0 7.5 0.8 0.0 0.0 0.1 5 C dx2y2 0.3 0.0 0.0 0.6 0.0 0.0 6 C s 0.3 0.3 1.5 2.0 0.2 0.2 6 C pz 0.1 0.2 0.0 0.0 0.0 0.0 6 C py 0.1 0.0 0.0 0.2 0.0 0.0 6 C dz2 0.1 0.2 1.5 1.5 1.0 0.7 6 C dyz 3.6 5.1 0.6 0.0 0.0 0.2 6 C dx2y2 0.1 0.1 0.4 0.6 0.0 0.1 7 C s 0.3 0.3 1.5 2.0 0.2 0.2 7 C pz 0.1 0.2 0.0 0.0 0.0 0.0 7 C py 0.1 0.0 0.0 0.2 0.0 0.0 7 C dz2 0.1 0.2 1.5 1.5 1.0 0.7 7 C dyz 3.6 5.1 0.6 0.0 0.0 0.2 7 C dx2y2 0.1 0.1 0.4 0.6 0.0 0.1 8 H s 0.1 0.0 0.0 0.5 0.0 0.0 8 H pz 0.0 4.9 0.3 0.0 0.0 0.0 8 H py 2.1 0.0 0.0 5.6 0.0 0.0 9 C s 0.3 0.3 1.5 2.0 0.2 0.2 9 C pz 0.1 0.2 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 dz2 0.1 0.2 1.5 1.5 1.0 0.7 9 C dyz 3.6 5.1 0.6 0.0 0.0 0.2 9 C dx2y2 0.1 0.1 0.4 0.6 0.0 0.1 10 C s 0.3 0.3 1.5 2.0 0.2 0.2 10 C pz 0.1 0.2 0.0 0.0 0.0 0.0 10 C py 0.1 0.0 0.0 0.2 0.0 0.0 10 C dz2 0.1 0.2 1.5 1.5 1.0 0.7 10 C dyz 3.6 5.1 0.6 0.0 0.0 0.2 10 C dx2y2 0.1 0.1 0.4 0.6 0.0 0.1 11 H s 0.1 0.0 0.0 0.5 0.0 0.0 11 H pz 0.0 4.9 0.3 0.0 0.0 0.0 11 H py 2.1 0.0 0.0 5.6 0.0 0.0 12 C s 0.7 0.4 0.3 0.6 2.1 2.1 12 C pz 0.0 0.1 0.1 0.1 0.0 0.1 12 C dz2 1.4 1.2 0.2 0.0 0.1 0.1 12 C dyz 0.0 0.1 2.8 1.9 0.4 0.5 12 C dx2y2 0.7 0.2 0.7 0.7 3.0 3.2 13 C s 0.7 0.4 0.3 0.6 2.1 2.1 13 C pz 0.0 0.1 0.1 0.1 0.0 0.1 13 C dz2 1.4 1.2 0.2 0.0 0.1 0.1 13 C dyz 0.0 0.1 2.8 1.9 0.4 0.5 13 C dx2y2 0.7 0.2 0.7 0.7 3.0 3.2 14 H s 0.1 0.0 0.1 0.3 0.0 0.0 14 H pz 2.3 3.1 0.4 0.0 0.0 0.1 14 H py 0.7 0.3 1.9 3.6 0.2 0.0 15 H s 0.1 0.0 0.1 0.3 0.0 0.0 15 H pz 2.3 3.1 0.4 0.0 0.0 0.1 15 H py 0.7 0.3 1.9 3.6 0.2 0.0 16 C s 0.1 0.1 1.1 0.5 1.8 1.9 16 C pz 0.2 0.1 0.1 0.1 0.0 0.0 16 C py 0.0 0.0 0.0 0.0 0.1 0.2 16 C dz2 0.0 0.0 0.5 0.0 3.0 2.7 16 C dyz 5.0 1.6 0.2 0.3 0.2 0.3 16 C dx2y2 0.0 0.0 0.3 0.1 0.4 0.5 17 C s 0.1 0.1 1.1 0.5 1.8 1.9 17 C pz 0.2 0.1 0.1 0.1 0.0 0.0 17 C py 0.0 0.0 0.0 0.0 0.1 0.2 17 C dz2 0.0 0.0 0.5 0.0 3.0 2.7 17 C dyz 5.0 1.6 0.2 0.3 0.2 0.3 17 C dx2y2 0.0 0.0 0.3 0.1 0.4 0.5 18 C s 0.7 0.4 0.3 0.6 2.1 2.1 18 C pz 0.0 0.1 0.1 0.1 0.0 0.1 18 C dz2 1.4 1.2 0.2 0.0 0.1 0.1 18 C dyz 0.0 0.1 2.8 1.9 0.4 0.5 18 C dx2y2 0.7 0.2 0.7 0.7 3.0 3.2 19 C s 0.7 0.4 0.3 0.6 2.1 2.1 19 C pz 0.0 0.1 0.1 0.1 0.0 0.1 19 C dz2 1.4 1.2 0.2 0.0 0.1 0.1 19 C dyz 0.0 0.1 2.8 1.9 0.4 0.5 19 C dx2y2 0.7 0.2 0.7 0.7 3.0 3.2 20 H s 0.1 0.0 0.1 0.3 0.0 0.0 20 H pz 2.3 3.1 0.4 0.0 0.0 0.1 20 H py 0.7 0.3 1.9 3.6 0.2 0.0 21 H s 0.1 0.0 0.1 0.3 0.0 0.0 21 H pz 2.3 3.1 0.4 0.0 0.0 0.1 21 H py 0.7 0.3 1.9 3.6 0.2 0.0 22 C s 0.1 0.1 1.1 0.5 1.8 1.9 22 C pz 0.2 0.1 0.1 0.1 0.0 0.0 22 C py 0.0 0.0 0.0 0.0 0.1 0.2 22 C dz2 0.0 0.0 0.5 0.0 3.0 2.7 22 C dyz 5.0 1.6 0.2 0.3 0.2 0.3 22 C dx2y2 0.0 0.0 0.3 0.1 0.4 0.5 23 C s 0.1 0.1 1.1 0.5 1.8 1.9 23 C pz 0.2 0.1 0.1 0.1 0.0 0.0 23 C py 0.0 0.0 0.0 0.0 0.1 0.2 23 C dz2 0.0 0.0 0.5 0.0 3.0 2.7 23 C dyz 5.0 1.6 0.2 0.3 0.2 0.3 23 C dx2y2 0.0 0.0 0.3 0.1 0.4 0.5 24 C s 0.2 0.1 0.9 0.2 2.0 1.8 24 C pz 0.3 0.0 0.0 0.0 0.1 0.1 24 C py 0.0 0.0 0.2 0.1 0.0 0.1 24 C dz2 0.7 0.2 1.3 0.5 0.4 0.6 24 C dyz 0.2 0.0 2.6 0.9 0.1 0.0 24 C dx2y2 0.2 0.0 0.3 0.0 4.2 4.3 25 C s 0.2 0.1 0.9 0.2 2.0 1.8 25 C pz 0.3 0.0 0.0 0.0 0.1 0.1 25 C py 0.0 0.0 0.2 0.1 0.0 0.1 25 C dz2 0.7 0.2 1.3 0.5 0.4 0.6 25 C dyz 0.2 0.0 2.6 0.9 0.1 0.0 25 C dx2y2 0.2 0.0 0.3 0.0 4.2 4.3 26 H s 0.0 0.0 0.1 0.1 0.1 0.1 26 H pz 3.0 1.0 0.1 0.1 0.2 0.3 26 H py 0.3 0.3 1.6 1.4 1.0 1.7 27 H s 0.0 0.0 0.1 0.1 0.1 0.1 27 H pz 3.0 1.0 0.1 0.1 0.2 0.3 27 H py 0.3 0.3 1.6 1.4 1.0 1.7 28 H pz 0.2 0.0 0.1 0.1 1.8 1.6 28 H py 0.3 0.1 1.5 0.5 0.1 0.2 29 H pz 0.2 0.0 0.1 0.1 1.8 1.6 29 H py 0.3 0.1 1.5 0.5 0.1 0.2 30 C s 0.2 0.1 0.9 0.2 2.0 1.8 30 C pz 0.3 0.0 0.0 0.0 0.1 0.1 30 C py 0.0 0.0 0.2 0.1 0.0 0.1 30 C dz2 0.7 0.2 1.3 0.5 0.4 0.6 30 C dyz 0.2 0.0 2.6 0.9 0.1 0.0 30 C dx2y2 0.2 0.0 0.3 0.0 4.2 4.3 31 C s 0.2 0.1 0.9 0.2 2.0 1.8 31 C pz 0.3 0.0 0.0 0.0 0.1 0.1 31 C py 0.0 0.0 0.2 0.1 0.0 0.1 31 C dz2 0.7 0.2 1.3 0.5 0.4 0.6 31 C dyz 0.2 0.0 2.6 0.9 0.1 0.0 31 C dx2y2 0.2 0.0 0.3 0.0 4.2 4.3 32 H s 0.0 0.0 0.1 0.1 0.1 0.1 32 H pz 3.0 1.0 0.1 0.1 0.2 0.3 32 H py 0.3 0.3 1.6 1.4 1.0 1.7 33 H s 0.0 0.0 0.1 0.1 0.1 0.1 33 H pz 3.0 1.0 0.1 0.1 0.2 0.3 33 H py 0.3 0.3 1.6 1.4 1.0 1.7 34 H pz 0.2 0.0 0.1 0.1 1.8 1.6 34 H py 0.3 0.1 1.5 0.5 0.1 0.2 35 H pz 0.2 0.0 0.1 0.1 1.8 1.6 35 H py 0.3 0.1 1.5 0.5 0.1 0.2 360 361 362 363 364 365 3.24383 3.24951 3.24957 3.28814 3.31128 3.31442 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 2.9 0.0 0.0 0.7 0.1 0.7 0 C py 0.2 0.0 0.0 0.4 0.0 0.0 0 C dz2 0.5 0.0 0.0 1.5 0.4 0.0 0 C dyz 0.3 0.0 0.0 0.1 0.0 0.0 0 C dx2y2 5.1 0.0 0.0 2.3 0.0 0.7 1 C s 2.9 0.0 0.0 0.7 0.1 0.7 1 C py 0.2 0.0 0.0 0.4 0.0 0.0 1 C dz2 0.5 0.0 0.0 1.5 0.4 0.0 1 C dyz 0.3 0.0 0.0 0.1 0.0 0.0 1 C dx2y2 5.1 0.0 0.0 2.3 0.0 0.7 2 C s 2.4 0.0 0.0 0.0 0.0 0.2 2 C pz 0.0 0.0 0.0 0.1 0.1 0.0 2 C py 0.6 0.0 0.0 0.0 0.0 0.0 2 C dz2 2.2 0.0 0.0 0.0 0.0 0.3 2 C dyz 0.0 0.0 0.0 3.5 0.6 0.0 2 C dx2y2 1.3 0.0 0.0 0.0 0.0 0.2 3 C s 2.9 0.0 0.0 0.7 0.1 0.7 3 C py 0.2 0.0 0.0 0.4 0.0 0.0 3 C dz2 0.5 0.0 0.0 1.5 0.4 0.0 3 C dyz 0.3 0.0 0.0 0.1 0.0 0.0 3 C dx2y2 5.1 0.0 0.0 2.3 0.0 0.7 4 C s 2.9 0.0 0.0 0.7 0.1 0.7 4 C py 0.2 0.0 0.0 0.4 0.0 0.0 4 C dz2 0.5 0.0 0.0 1.5 0.4 0.0 4 C dyz 0.3 0.0 0.0 0.1 0.0 0.0 4 C dx2y2 5.1 0.0 0.0 2.3 0.0 0.7 5 C s 2.4 0.0 0.0 0.0 0.0 0.2 5 C pz 0.0 0.0 0.0 0.1 0.1 0.0 5 C py 0.6 0.0 0.0 0.0 0.0 0.0 5 C dz2 2.2 0.0 0.0 0.0 0.0 0.3 5 C dyz 0.0 0.0 0.0 3.5 0.6 0.0 5 C dx2y2 1.3 0.0 0.0 0.0 0.0 0.2 6 C s 0.2 0.0 0.0 1.0 0.3 0.8 6 C py 0.0 0.0 0.0 0.7 0.0 0.2 6 C dz2 0.6 0.0 0.1 0.1 0.0 0.1 6 C dyz 0.8 0.0 0.0 0.7 0.1 0.0 6 C dx2y2 0.0 0.0 0.0 0.9 0.3 0.7 7 C s 0.2 0.0 0.0 1.0 0.3 0.8 7 C py 0.0 0.0 0.0 0.7 0.0 0.2 7 C dz2 0.6 0.0 0.1 0.1 0.0 0.1 7 C dyz 0.8 0.0 0.0 0.7 0.1 0.0 7 C dx2y2 0.0 0.0 0.0 0.9 0.3 0.7 8 H s 0.5 0.0 0.0 0.0 0.0 0.0 8 H pz 0.0 0.0 0.0 2.1 0.2 0.0 8 H py 5.3 0.0 0.0 0.0 0.0 0.2 9 C s 0.2 0.0 0.0 1.0 0.3 0.8 9 C py 0.0 0.0 0.0 0.7 0.0 0.2 9 C dz2 0.6 0.0 0.1 0.1 0.0 0.1 9 C dyz 0.8 0.0 0.0 0.7 0.1 0.0 9 C dx2y2 0.0 0.0 0.0 0.9 0.3 0.7 10 C s 0.2 0.0 0.0 1.0 0.3 0.8 10 C py 0.0 0.0 0.0 0.7 0.0 0.2 10 C dz2 0.6 0.0 0.1 0.1 0.0 0.1 10 C dyz 0.8 0.0 0.0 0.7 0.1 0.0 10 C dx2y2 0.0 0.0 0.0 0.9 0.3 0.7 11 H s 0.5 0.0 0.0 0.0 0.0 0.0 11 H pz 0.0 0.0 0.0 2.1 0.2 0.0 11 H py 5.3 0.0 0.0 0.0 0.0 0.2 12 C s 0.0 0.1 0.1 0.5 0.2 0.5 12 C pz 0.1 0.0 0.0 0.1 0.0 0.1 12 C dyz 0.3 0.0 0.0 0.0 0.9 0.8 12 C dx2y2 0.0 0.0 0.0 0.5 0.3 0.7 13 C s 0.0 0.1 0.1 0.5 0.2 0.5 13 C pz 0.1 0.0 0.0 0.1 0.0 0.1 13 C dyz 0.3 0.0 0.0 0.0 0.9 0.8 13 C dx2y2 0.0 0.0 0.0 0.5 0.3 0.7 14 H s 0.0 0.0 0.0 0.5 0.1 0.3 14 H pz 0.5 0.0 0.0 0.4 0.1 0.0 14 H py 0.0 0.0 0.0 4.4 0.7 2.1 15 H s 0.0 0.0 0.0 0.5 0.1 0.3 15 H pz 0.5 0.0 0.0 0.4 0.1 0.0 15 H py 0.0 0.0 0.0 4.4 0.7 2.1 16 C s 0.4 0.3 0.3 0.0 0.5 0.4 16 C pz 0.0 0.1 0.1 0.1 0.1 0.2 16 C py 0.5 0.5 0.5 0.3 0.8 0.4 16 C dz2 0.0 0.3 0.3 0.1 0.9 0.4 16 C dyz 0.0 0.0 0.0 0.9 0.2 0.7 16 C dx2y2 0.5 0.4 0.4 0.0 1.1 0.8 17 C s 0.4 0.3 0.3 0.0 0.5 0.4 17 C pz 0.0 0.1 0.1 0.1 0.1 0.2 17 C py 0.5 0.5 0.5 0.3 0.8 0.4 17 C dz2 0.0 0.3 0.3 0.1 0.9 0.4 17 C dyz 0.0 0.0 0.0 0.9 0.2 0.7 17 C dx2y2 0.5 0.4 0.4 0.0 1.1 0.8 18 C s 0.0 0.1 0.1 0.5 0.2 0.5 18 C pz 0.1 0.0 0.0 0.1 0.0 0.1 18 C dyz 0.3 0.0 0.0 0.0 0.9 0.8 18 C dx2y2 0.0 0.0 0.0 0.5 0.3 0.7 19 C s 0.0 0.1 0.1 0.5 0.2 0.5 19 C pz 0.1 0.0 0.0 0.1 0.0 0.1 19 C dyz 0.3 0.0 0.0 0.0 0.9 0.8 19 C dx2y2 0.0 0.0 0.0 0.5 0.3 0.7 20 H s 0.0 0.0 0.0 0.5 0.1 0.3 20 H pz 0.5 0.0 0.0 0.4 0.1 0.0 20 H py 0.0 0.0 0.0 4.4 0.7 2.1 21 H s 0.0 0.0 0.0 0.5 0.1 0.3 21 H pz 0.5 0.0 0.0 0.4 0.1 0.0 21 H py 0.0 0.0 0.0 4.4 0.7 2.1 22 C s 0.4 0.3 0.3 0.0 0.5 0.4 22 C pz 0.0 0.1 0.1 0.1 0.1 0.2 22 C py 0.5 0.5 0.5 0.3 0.8 0.4 22 C dz2 0.0 0.3 0.3 0.1 0.9 0.4 22 C dyz 0.0 0.0 0.0 0.9 0.2 0.7 22 C dx2y2 0.5 0.4 0.4 0.0 1.1 0.8 23 C s 0.4 0.3 0.3 0.0 0.5 0.4 23 C pz 0.0 0.1 0.1 0.1 0.1 0.2 23 C py 0.5 0.5 0.5 0.3 0.8 0.4 23 C dz2 0.0 0.3 0.3 0.1 0.9 0.4 23 C dyz 0.0 0.0 0.0 0.9 0.2 0.7 23 C dx2y2 0.5 0.4 0.4 0.0 1.1 0.8 24 C s 0.1 1.1 1.0 0.0 0.4 0.2 24 C pz 0.1 1.4 1.4 0.1 0.6 0.5 24 C py 0.1 0.4 0.3 0.3 0.3 0.2 24 C dz2 0.3 0.9 0.9 1.7 0.0 0.2 24 C dyz 0.0 1.3 1.3 0.6 2.1 2.5 24 C dx2y2 0.3 0.0 0.0 0.3 0.3 0.5 25 C s 0.1 1.1 1.0 0.0 0.4 0.2 25 C pz 0.1 1.4 1.4 0.1 0.6 0.5 25 C py 0.1 0.4 0.3 0.3 0.3 0.2 25 C dz2 0.3 0.9 0.9 1.7 0.0 0.2 25 C dyz 0.0 1.3 1.3 0.6 2.1 2.5 25 C dx2y2 0.3 0.0 0.0 0.3 0.3 0.5 26 H s 0.5 0.5 0.5 0.1 1.0 0.6 26 H pz 0.0 0.1 0.0 0.7 0.1 0.3 26 H py 3.6 3.4 3.6 0.6 6.1 3.7 27 H s 0.5 0.5 0.5 0.1 1.0 0.6 27 H pz 0.0 0.1 0.0 0.7 0.1 0.3 27 H py 3.6 3.4 3.6 0.6 6.1 3.7 28 H s 0.1 1.7 1.7 0.0 0.8 0.5 28 H pz 0.2 9.3 9.2 0.0 5.7 4.7 28 H py 0.3 3.1 3.1 1.5 0.1 0.0 29 H s 0.1 1.7 1.7 0.0 0.8 0.5 29 H pz 0.2 9.3 9.2 0.0 5.7 4.7 29 H py 0.3 3.1 3.1 1.5 0.1 0.0 30 C s 0.1 1.1 1.0 0.0 0.4 0.2 30 C pz 0.1 1.4 1.4 0.1 0.6 0.5 30 C py 0.1 0.4 0.3 0.3 0.3 0.2 30 C dz2 0.3 0.9 0.9 1.7 0.0 0.2 30 C dyz 0.0 1.3 1.3 0.6 2.1 2.5 30 C dx2y2 0.3 0.0 0.0 0.3 0.3 0.5 31 C s 0.1 1.1 1.0 0.0 0.4 0.2 31 C pz 0.1 1.4 1.4 0.1 0.6 0.5 31 C py 0.1 0.4 0.3 0.3 0.3 0.2 31 C dz2 0.3 0.9 0.9 1.7 0.0 0.2 31 C dyz 0.0 1.3 1.3 0.6 2.1 2.5 31 C dx2y2 0.3 0.0 0.0 0.3 0.3 0.5 32 H s 0.5 0.5 0.5 0.1 1.0 0.6 32 H pz 0.0 0.1 0.0 0.7 0.1 0.3 32 H py 3.6 3.4 3.6 0.6 6.1 3.7 33 H s 0.5 0.5 0.5 0.1 1.0 0.6 33 H pz 0.0 0.1 0.0 0.7 0.1 0.3 33 H py 3.6 3.4 3.6 0.6 6.1 3.7 34 H s 0.1 1.7 1.7 0.0 0.8 0.5 34 H pz 0.2 9.3 9.2 0.0 5.8 4.7 34 H py 0.3 3.1 3.1 1.5 0.1 0.0 35 H s 0.1 1.7 1.7 0.0 0.8 0.5 35 H pz 0.2 9.3 9.2 0.0 5.8 4.7 35 H py 0.3 3.1 3.1 1.5 0.1 0.0 366 367 368 369 370 371 3.38631 3.43250 3.45026 3.46078 3.47195 3.50440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.0 0.0 0.1 0.0 0.1 0.0 0 C py 0.0 0.4 0.0 0.1 0.0 0.0 0 C dz2 0.1 2.0 0.0 1.1 0.6 0.0 0 C dyz 0.1 0.0 0.3 0.1 0.3 0.0 0 C dx2y2 0.1 0.6 0.0 0.0 0.0 0.0 1 C pz 0.0 0.0 0.1 0.0 0.1 0.0 1 C py 0.0 0.4 0.0 0.1 0.0 0.0 1 C dz2 0.1 2.0 0.0 1.1 0.6 0.0 1 C dyz 0.1 0.0 0.3 0.1 0.3 0.0 1 C dx2y2 0.1 0.6 0.0 0.0 0.0 0.0 2 C s 0.3 0.0 0.3 1.2 0.0 0.0 2 C pz 0.0 0.1 0.0 0.0 0.1 0.0 2 C py 0.4 0.0 1.1 1.8 0.0 0.0 2 C dz2 0.1 0.0 0.8 4.2 0.0 0.0 2 C dyz 0.0 2.7 0.0 0.0 1.4 0.0 2 C dx2y2 0.5 0.0 1.5 5.8 0.0 0.0 3 C pz 0.0 0.0 0.1 0.0 0.1 0.0 3 C py 0.0 0.4 0.0 0.1 0.0 0.0 3 C dz2 0.1 2.0 0.0 1.1 0.6 0.0 3 C dyz 0.1 0.0 0.3 0.1 0.3 0.0 3 C dx2y2 0.1 0.6 0.0 0.0 0.0 0.0 4 C pz 0.0 0.0 0.1 0.0 0.1 0.0 4 C py 0.0 0.4 0.0 0.1 0.0 0.0 4 C dz2 0.1 2.0 0.0 1.1 0.6 0.0 4 C dyz 0.1 0.0 0.3 0.1 0.3 0.0 4 C dx2y2 0.1 0.6 0.0 0.0 0.0 0.0 5 C s 0.3 0.0 0.3 1.2 0.0 0.0 5 C pz 0.0 0.1 0.0 0.0 0.1 0.0 5 C py 0.4 0.0 1.1 1.8 0.0 0.0 5 C dz2 0.1 0.0 0.8 4.2 0.0 0.0 5 C dyz 0.0 2.7 0.0 0.0 1.4 0.0 5 C dx2y2 0.5 0.0 1.5 5.8 0.0 0.0 6 C s 0.0 0.0 0.6 0.3 0.6 0.0 6 C pz 0.1 0.2 0.0 0.0 0.0 0.0 6 C py 0.1 0.0 1.4 0.2 1.5 0.0 6 C dz2 0.0 0.0 1.6 0.9 2.8 0.1 6 C dyz 1.3 3.3 0.1 0.3 0.0 0.3 6 C dx2y2 0.0 0.0 2.8 1.2 3.8 0.1 7 C s 0.0 0.0 0.6 0.3 0.6 0.0 7 C pz 0.1 0.2 0.0 0.0 0.0 0.0 7 C py 0.1 0.0 1.4 0.2 1.5 0.0 7 C dz2 0.0 0.0 1.6 0.9 2.8 0.1 7 C dyz 1.3 3.3 0.1 0.3 0.0 0.3 7 C dx2y2 0.0 0.0 2.8 1.2 3.8 0.1 8 H s 0.3 0.0 1.1 3.3 0.0 0.0 8 H pz 0.0 1.3 0.0 0.0 0.4 0.0 8 H py 2.0 0.0 5.5 15.0 0.0 0.0 9 C s 0.0 0.0 0.6 0.3 0.6 0.0 9 C pz 0.1 0.2 0.0 0.0 0.0 0.0 9 C py 0.1 0.0 1.4 0.2 1.5 0.0 9 C dz2 0.0 0.0 1.6 0.9 2.8 0.1 9 C dyz 1.3 3.3 0.1 0.3 0.0 0.3 9 C dx2y2 0.0 0.0 2.8 1.2 3.8 0.1 10 C s 0.0 0.0 0.6 0.3 0.6 0.0 10 C pz 0.1 0.2 0.0 0.0 0.0 0.0 10 C py 0.1 0.0 1.4 0.2 1.5 0.0 10 C dz2 0.0 0.0 1.6 0.9 2.8 0.1 10 C dyz 1.3 3.3 0.1 0.3 0.0 0.3 10 C dx2y2 0.0 0.0 2.8 1.2 3.8 0.1 11 H s 0.3 0.0 1.1 3.3 0.0 0.0 11 H pz 0.0 1.3 0.0 0.0 0.4 0.0 11 H py 2.0 0.0 5.5 15.0 0.0 0.0 12 C py 0.3 0.4 0.0 0.0 0.0 0.0 12 C dz2 2.0 2.6 0.4 0.1 0.4 0.5 12 C dyz 0.3 0.1 0.1 0.1 0.3 0.1 12 C dx2y2 0.8 0.8 0.0 0.0 0.0 0.0 13 C py 0.3 0.4 0.0 0.0 0.0 0.0 13 C dz2 2.0 2.6 0.4 0.1 0.4 0.5 13 C dyz 0.3 0.1 0.1 0.1 0.3 0.1 13 C dx2y2 0.8 0.8 0.0 0.0 0.0 0.0 14 H s 0.0 0.0 1.8 0.6 2.2 0.0 14 H pz 0.6 1.4 0.0 0.1 0.0 0.1 14 H py 0.3 0.0 8.7 2.7 10.1 0.2 15 H s 0.0 0.0 1.8 0.6 2.2 0.0 15 H pz 0.6 1.4 0.0 0.1 0.0 0.1 15 H py 0.3 0.0 8.7 2.7 10.1 0.2 16 C s 0.0 0.0 0.0 0.0 0.0 0.5 16 C pz 0.3 0.2 0.0 0.0 0.0 0.0 16 C py 0.3 0.0 0.1 0.0 0.1 1.1 16 C dz2 0.5 0.2 0.1 0.1 0.0 2.5 16 C dyz 3.5 3.0 0.4 0.1 0.4 0.0 16 C dx2y2 0.1 0.0 0.1 0.2 0.1 3.6 17 C s 0.0 0.0 0.0 0.0 0.0 0.5 17 C pz 0.3 0.2 0.0 0.0 0.0 0.0 17 C py 0.3 0.0 0.1 0.0 0.1 1.1 17 C dz2 0.5 0.2 0.1 0.1 0.0 2.5 17 C dyz 3.5 3.0 0.4 0.1 0.4 0.0 17 C dx2y2 0.1 0.0 0.1 0.2 0.1 3.6 18 C py 0.3 0.4 0.0 0.0 0.0 0.0 18 C dz2 2.0 2.6 0.4 0.1 0.4 0.5 18 C dyz 0.3 0.1 0.1 0.1 0.3 0.1 18 C dx2y2 0.8 0.8 0.0 0.0 0.0 0.0 19 C py 0.3 0.4 0.0 0.0 0.0 0.0 19 C dz2 2.0 2.6 0.4 0.1 0.4 0.5 19 C dyz 0.3 0.1 0.1 0.1 0.3 0.1 19 C dx2y2 0.8 0.8 0.0 0.0 0.0 0.0 20 H s 0.0 0.0 1.8 0.6 2.2 0.0 20 H pz 0.6 1.4 0.0 0.1 0.0 0.1 20 H py 0.3 0.0 8.7 2.7 10.1 0.2 21 H s 0.0 0.0 1.8 0.6 2.2 0.0 21 H pz 0.6 1.4 0.0 0.1 0.0 0.1 21 H py 0.3 0.0 8.7 2.7 10.1 0.2 22 C s 0.0 0.0 0.0 0.0 0.0 0.5 22 C pz 0.3 0.2 0.0 0.0 0.0 0.0 22 C py 0.3 0.0 0.1 0.0 0.1 1.1 22 C dz2 0.5 0.2 0.1 0.1 0.0 2.5 22 C dyz 3.5 3.0 0.4 0.1 0.4 0.0 22 C dx2y2 0.1 0.0 0.1 0.2 0.1 3.6 23 C s 0.0 0.0 0.0 0.0 0.0 0.5 23 C pz 0.3 0.2 0.0 0.0 0.0 0.0 23 C py 0.3 0.0 0.1 0.0 0.1 1.1 23 C dz2 0.5 0.2 0.1 0.1 0.0 2.5 23 C dyz 3.5 3.0 0.4 0.1 0.4 0.0 23 C dx2y2 0.1 0.0 0.1 0.2 0.1 3.6 24 C s 0.3 0.2 0.0 0.0 0.0 0.1 24 C pz 0.1 0.0 0.0 0.0 0.0 0.4 24 C py 0.8 0.5 0.0 0.0 0.0 0.0 24 C dz2 3.7 2.5 0.1 0.0 0.1 1.1 24 C dyz 0.1 0.0 0.0 0.1 0.0 0.8 24 C dx2y2 0.2 0.1 0.0 0.0 0.0 0.0 25 C s 0.3 0.2 0.0 0.0 0.0 0.1 25 C pz 0.1 0.0 0.0 0.0 0.0 0.4 25 C py 0.8 0.5 0.0 0.0 0.0 0.0 25 C dz2 3.7 2.5 0.1 0.0 0.1 1.1 25 C dyz 0.1 0.0 0.0 0.1 0.0 0.8 25 C dx2y2 0.2 0.1 0.0 0.0 0.0 0.0 26 H s 0.2 0.0 0.1 0.1 0.1 1.9 26 H pz 2.0 1.5 0.1 0.0 0.1 0.0 26 H py 0.7 0.1 0.6 0.4 0.3 8.1 27 H s 0.2 0.0 0.1 0.1 0.1 1.9 27 H pz 2.0 1.5 0.1 0.0 0.1 0.0 27 H py 0.7 0.1 0.6 0.4 0.3 8.1 28 H s 0.4 0.3 0.0 0.0 0.0 0.6 28 H pz 0.6 0.4 0.0 0.1 0.0 1.4 28 H py 2.9 1.8 0.1 0.1 0.0 1.2 29 H s 0.4 0.3 0.0 0.0 0.0 0.6 29 H pz 0.6 0.4 0.0 0.1 0.0 1.4 29 H py 2.9 1.8 0.1 0.1 0.0 1.2 30 C s 0.3 0.2 0.0 0.0 0.0 0.1 30 C pz 0.1 0.0 0.0 0.0 0.0 0.4 30 C py 0.8 0.5 0.0 0.0 0.0 0.0 30 C dz2 3.7 2.5 0.1 0.0 0.1 1.1 30 C dyz 0.1 0.0 0.0 0.1 0.0 0.8 30 C dx2y2 0.2 0.1 0.0 0.0 0.0 0.0 31 C s 0.3 0.2 0.0 0.0 0.0 0.1 31 C pz 0.1 0.0 0.0 0.0 0.0 0.4 31 C py 0.8 0.5 0.0 0.0 0.0 0.0 31 C dz2 3.7 2.5 0.1 0.0 0.1 1.1 31 C dyz 0.1 0.0 0.0 0.1 0.0 0.8 31 C dx2y2 0.2 0.1 0.0 0.0 0.0 0.0 32 H s 0.2 0.0 0.1 0.1 0.1 1.9 32 H pz 2.0 1.5 0.1 0.0 0.1 0.0 32 H py 0.7 0.1 0.6 0.4 0.3 8.1 33 H s 0.2 0.0 0.1 0.1 0.1 1.9 33 H pz 2.0 1.5 0.1 0.0 0.1 0.0 33 H py 0.7 0.1 0.6 0.4 0.3 8.1 34 H s 0.4 0.3 0.0 0.0 0.0 0.6 34 H pz 0.6 0.4 0.0 0.1 0.0 1.4 34 H py 2.9 1.8 0.1 0.1 0.0 1.2 35 H s 0.4 0.3 0.0 0.0 0.0 0.6 35 H pz 0.6 0.4 0.0 0.1 0.0 1.4 35 H py 2.9 1.8 0.1 0.1 0.0 1.2 372 373 374 375 376 377 3.50838 3.56888 3.71561 3.79881 3.90201 3.90999 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.2 0.0 0.0 0.0 0.0 0 C pz 0.0 0.0 0.1 0.2 0.0 0.0 0 C dz2 0.1 2.8 1.3 0.4 0.1 0.3 0 C dyz 0.1 0.1 2.3 6.3 0.1 0.2 0 C dx2y2 0.0 0.3 0.3 0.1 0.0 0.1 1 C s 0.0 0.2 0.0 0.0 0.0 0.0 1 C pz 0.0 0.0 0.1 0.2 0.0 0.0 1 C dz2 0.1 2.8 1.3 0.4 0.1 0.3 1 C dyz 0.1 0.1 2.3 6.3 0.1 0.2 1 C dx2y2 0.0 0.3 0.3 0.1 0.0 0.1 2 C s 0.1 0.8 0.0 0.1 0.0 0.0 2 C pz 0.0 0.0 0.5 0.0 0.0 0.1 2 C py 0.2 0.3 0.0 1.1 0.0 0.0 2 C dz2 0.5 2.9 0.0 5.7 0.0 0.0 2 C dyz 0.0 0.0 1.7 0.0 0.0 0.3 2 C dx2y2 0.6 3.1 0.0 3.1 0.0 0.0 3 C s 0.0 0.2 0.0 0.0 0.0 0.0 3 C pz 0.0 0.0 0.1 0.2 0.0 0.0 3 C dz2 0.1 2.8 1.3 0.4 0.1 0.3 3 C dyz 0.1 0.1 2.3 6.3 0.1 0.2 3 C dx2y2 0.0 0.3 0.3 0.1 0.0 0.1 4 C s 0.0 0.2 0.0 0.0 0.0 0.0 4 C pz 0.0 0.0 0.1 0.2 0.0 0.0 4 C dz2 0.1 2.8 1.3 0.4 0.1 0.3 4 C dyz 0.1 0.1 2.3 6.3 0.1 0.2 4 C dx2y2 0.0 0.3 0.3 0.1 0.0 0.1 5 C s 0.1 0.8 0.0 0.1 0.0 0.0 5 C pz 0.0 0.0 0.5 0.0 0.0 0.1 5 C py 0.2 0.3 0.0 1.1 0.0 0.0 5 C dz2 0.5 2.9 0.0 5.7 0.0 0.0 5 C dyz 0.0 0.0 1.7 0.0 0.0 0.3 5 C dx2y2 0.6 3.1 0.0 3.1 0.0 0.0 6 C s 0.0 0.4 0.2 0.0 0.0 0.0 6 C pz 0.1 0.1 0.0 0.2 0.1 0.1 6 C py 0.0 0.3 0.5 0.5 0.1 0.1 6 C dz2 0.0 1.8 3.9 2.0 0.3 0.6 6 C dyz 0.6 0.4 0.0 0.8 0.2 0.2 6 C dx2y2 0.0 2.0 2.5 1.1 0.1 0.3 7 C s 0.0 0.4 0.2 0.0 0.0 0.0 7 C pz 0.1 0.1 0.0 0.2 0.1 0.1 7 C py 0.0 0.3 0.5 0.5 0.1 0.1 7 C dz2 0.0 1.8 3.9 2.0 0.3 0.6 7 C dyz 0.6 0.4 0.0 0.8 0.2 0.2 7 C dx2y2 0.0 2.0 2.5 1.1 0.1 0.3 8 H s 0.3 1.4 0.0 1.6 0.0 0.0 8 H pz 0.0 0.0 0.2 0.0 0.0 0.1 8 H py 1.3 5.3 0.0 4.5 0.0 0.0 9 C s 0.0 0.4 0.2 0.0 0.0 0.0 9 C pz 0.1 0.1 0.0 0.2 0.1 0.1 9 C py 0.0 0.3 0.5 0.5 0.1 0.1 9 C dz2 0.0 1.8 3.9 2.0 0.3 0.6 9 C dyz 0.6 0.4 0.0 0.8 0.2 0.2 9 C dx2y2 0.0 2.0 2.5 1.1 0.1 0.3 10 C s 0.0 0.4 0.2 0.0 0.0 0.0 10 C pz 0.1 0.1 0.0 0.2 0.1 0.1 10 C py 0.0 0.3 0.5 0.5 0.1 0.1 10 C dz2 0.0 1.8 3.9 2.0 0.3 0.6 10 C dyz 0.6 0.4 0.0 0.8 0.2 0.2 10 C dx2y2 0.0 2.0 2.5 1.1 0.1 0.3 11 H s 0.3 1.4 0.0 1.6 0.0 0.0 11 H pz 0.0 0.0 0.2 0.0 0.0 0.1 11 H py 1.3 5.3 0.0 4.5 0.0 0.0 12 C dz2 0.5 0.5 1.5 1.1 0.2 0.2 12 C dyz 0.2 1.6 1.3 0.5 2.2 2.5 12 C dx2y2 0.0 0.0 0.3 0.3 0.0 0.0 13 C dz2 0.5 0.5 1.5 1.1 0.2 0.2 13 C dyz 0.2 1.6 1.3 0.5 2.2 2.5 13 C dx2y2 0.0 0.0 0.3 0.3 0.0 0.0 14 H s 0.0 0.9 1.2 0.6 0.1 0.1 14 H pz 0.2 0.0 0.0 0.1 0.0 0.0 14 H py 0.0 3.5 3.7 1.7 0.2 0.4 15 H s 0.0 0.9 1.2 0.6 0.1 0.1 15 H pz 0.2 0.0 0.0 0.1 0.0 0.0 15 H py 0.0 3.5 3.7 1.7 0.2 0.4 16 C s 0.5 0.1 0.1 0.0 0.1 0.1 16 C pz 0.0 0.2 0.2 0.1 0.0 0.0 16 C py 1.0 0.0 0.0 0.0 0.4 0.4 16 C dz2 2.3 0.0 0.1 0.0 3.1 2.9 16 C dyz 0.0 0.2 0.5 0.4 0.1 0.1 16 C dx2y2 3.3 0.1 0.2 0.0 2.2 2.0 17 C s 0.5 0.1 0.1 0.0 0.1 0.1 17 C pz 0.0 0.2 0.2 0.1 0.0 0.0 17 C py 1.0 0.0 0.0 0.0 0.4 0.4 17 C dz2 2.3 0.0 0.1 0.0 3.1 2.9 17 C dyz 0.0 0.2 0.5 0.4 0.1 0.1 17 C dx2y2 3.3 0.1 0.2 0.0 2.2 2.0 18 C dz2 0.5 0.5 1.5 1.1 0.2 0.2 18 C dyz 0.2 1.6 1.3 0.5 2.2 2.5 18 C dx2y2 0.0 0.0 0.3 0.3 0.0 0.0 19 C dz2 0.5 0.5 1.5 1.1 0.2 0.2 19 C dyz 0.2 1.6 1.3 0.5 2.2 2.5 19 C dx2y2 0.0 0.0 0.3 0.3 0.0 0.0 20 H s 0.0 0.9 1.2 0.6 0.1 0.1 20 H pz 0.2 0.0 0.0 0.1 0.0 0.0 20 H py 0.0 3.5 3.7 1.7 0.2 0.4 21 H s 0.0 0.9 1.2 0.6 0.1 0.1 21 H pz 0.2 0.0 0.0 0.1 0.0 0.0 21 H py 0.0 3.5 3.7 1.7 0.2 0.4 22 C s 0.5 0.1 0.1 0.0 0.1 0.1 22 C pz 0.0 0.2 0.2 0.1 0.0 0.0 22 C py 1.0 0.0 0.0 0.0 0.4 0.4 22 C dz2 2.3 0.0 0.1 0.0 3.1 2.9 22 C dyz 0.0 0.2 0.5 0.4 0.1 0.1 22 C dx2y2 3.3 0.1 0.2 0.0 2.2 2.0 23 C s 0.5 0.1 0.1 0.0 0.1 0.1 23 C pz 0.0 0.2 0.2 0.1 0.0 0.0 23 C py 1.0 0.0 0.0 0.0 0.4 0.4 23 C dz2 2.3 0.0 0.1 0.0 3.1 2.9 23 C dyz 0.0 0.2 0.5 0.4 0.1 0.1 23 C dx2y2 3.3 0.1 0.2 0.0 2.2 2.0 24 C s 0.1 0.1 0.1 0.0 0.1 0.1 24 C pz 0.4 0.1 0.2 0.0 0.4 0.3 24 C py 0.0 0.0 0.0 0.0 0.1 0.1 24 C dz2 1.1 0.0 0.1 0.0 2.2 2.1 24 C dyz 0.7 0.7 1.3 0.2 4.6 4.2 24 C dx2y2 0.0 0.1 0.0 0.0 0.1 0.1 25 C s 0.1 0.1 0.1 0.0 0.1 0.1 25 C pz 0.4 0.1 0.2 0.0 0.4 0.3 25 C py 0.0 0.0 0.0 0.0 0.1 0.1 25 C dz2 1.1 0.0 0.1 0.0 2.2 2.1 25 C dyz 0.7 0.7 1.3 0.2 4.6 4.2 25 C dx2y2 0.0 0.1 0.0 0.0 0.1 0.1 26 H s 1.8 0.0 0.1 0.0 0.9 0.9 26 H py 7.4 0.0 0.2 0.0 2.3 2.2 27 H s 1.8 0.0 0.1 0.0 0.9 0.9 27 H py 7.4 0.0 0.2 0.0 2.3 2.2 28 H s 0.5 0.2 0.3 0.0 1.2 1.1 28 H pz 1.2 1.0 1.0 0.1 2.3 2.1 28 H py 1.1 0.0 0.1 0.0 0.8 0.7 29 H s 0.5 0.2 0.3 0.0 1.2 1.1 29 H pz 1.2 1.0 1.0 0.1 2.3 2.1 29 H py 1.1 0.0 0.1 0.0 0.8 0.7 30 C s 0.1 0.1 0.1 0.0 0.1 0.1 30 C pz 0.4 0.1 0.2 0.0 0.4 0.3 30 C py 0.0 0.0 0.0 0.0 0.1 0.1 30 C dz2 1.1 0.0 0.1 0.0 2.2 2.1 30 C dyz 0.7 0.7 1.3 0.2 4.6 4.2 30 C dx2y2 0.0 0.1 0.0 0.0 0.1 0.1 31 C s 0.1 0.1 0.1 0.0 0.1 0.1 31 C pz 0.4 0.1 0.2 0.0 0.4 0.3 31 C py 0.0 0.0 0.0 0.0 0.1 0.1 31 C dz2 1.1 0.0 0.1 0.0 2.2 2.1 31 C dyz 0.7 0.7 1.3 0.2 4.6 4.2 31 C dx2y2 0.0 0.1 0.0 0.0 0.1 0.1 32 H s 1.8 0.0 0.1 0.0 0.9 0.9 32 H py 7.4 0.0 0.2 0.0 2.3 2.2 33 H s 1.8 0.0 0.1 0.0 0.9 0.9 33 H py 7.4 0.0 0.2 0.0 2.3 2.2 34 H s 0.5 0.2 0.3 0.0 1.2 1.1 34 H pz 1.2 1.0 1.0 0.1 2.3 2.1 34 H py 1.1 0.0 0.1 0.0 0.8 0.7 35 H s 0.5 0.2 0.3 0.0 1.2 1.1 35 H pz 1.2 1.0 1.0 0.1 2.3 2.1 35 H py 1.1 0.0 0.1 0.0 0.8 0.7 ***************************** * 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 5.8664 6.0000 0.1336 3.9574 3.9574 -0.0000 1 C 5.8664 6.0000 0.1336 3.9574 3.9574 -0.0000 2 C 6.2183 6.0000 -0.2183 3.8372 3.8372 -0.0000 3 C 5.8664 6.0000 0.1336 3.9574 3.9574 -0.0000 4 C 5.8664 6.0000 0.1336 3.9574 3.9574 -0.0000 5 C 6.2183 6.0000 -0.2183 3.8373 3.8373 -0.0000 6 C 6.2148 6.0000 -0.2148 3.8419 3.8419 -0.0000 7 C 6.2148 6.0000 -0.2148 3.8420 3.8420 -0.0000 8 H 0.9194 1.0000 0.0806 0.9632 0.9632 -0.0000 9 C 6.2148 6.0000 -0.2148 3.8420 3.8420 -0.0000 10 C 6.2148 6.0000 -0.2148 3.8420 3.8420 -0.0000 11 H 0.9194 1.0000 0.0806 0.9632 0.9632 -0.0000 12 C 5.8828 6.0000 0.1172 3.9961 3.9961 -0.0000 13 C 5.8828 6.0000 0.1172 3.9961 3.9961 -0.0000 14 H 0.9190 1.0000 0.0810 0.9626 0.9626 -0.0000 15 H 0.9190 1.0000 0.0810 0.9626 0.9626 -0.0000 16 C 6.1196 6.0000 -0.1196 3.9145 3.9145 -0.0000 17 C 6.1195 6.0000 -0.1195 3.9144 3.9144 -0.0000 18 C 5.8828 6.0000 0.1172 3.9961 3.9961 -0.0000 19 C 5.8828 6.0000 0.1172 3.9961 3.9961 -0.0000 20 H 0.9190 1.0000 0.0810 0.9626 0.9626 -0.0000 21 H 0.9190 1.0000 0.0810 0.9626 0.9626 -0.0000 22 C 6.1196 6.0000 -0.1196 3.9144 3.9144 -0.0000 23 C 6.1196 6.0000 -0.1196 3.9144 3.9144 -0.0000 24 C 6.0944 6.0000 -0.0944 3.9321 3.9321 -0.0000 25 C 6.0944 6.0000 -0.0944 3.9321 3.9321 -0.0000 26 H 0.9180 1.0000 0.0820 0.9594 0.9594 -0.0000 27 H 0.9180 1.0000 0.0820 0.9594 0.9594 0.0000 28 H 0.9163 1.0000 0.0837 0.9587 0.9587 -0.0000 29 H 0.9163 1.0000 0.0837 0.9587 0.9587 -0.0000 30 C 6.0944 6.0000 -0.0944 3.9321 3.9321 -0.0000 31 C 6.0944 6.0000 -0.0944 3.9321 3.9321 -0.0000 32 H 0.9180 1.0000 0.0820 0.9594 0.9594 -0.0000 33 H 0.9180 1.0000 0.0820 0.9594 0.9594 0.0000 34 H 0.9163 1.0000 0.0837 0.9587 0.9587 -0.0000 35 H 0.9163 1.0000 0.0837 0.9587 0.9587 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.2193 B( 0-C , 5-C ) : 1.3235 B( 0-C , 6-C ) : 1.2665 B( 1-C , 2-C ) : 1.3235 B( 1-C , 7-C ) : 1.2665 B( 2-C , 3-C ) : 1.3235 B( 2-C , 5-C ) : 0.1176 B( 2-C , 8-H ) : 0.9325 B( 3-C , 4-C ) : 1.2193 B( 3-C , 9-C ) : 1.2665 B( 4-C , 5-C ) : 1.3235 B( 4-C , 10-C ) : 1.2665 B( 5-C , 11-H ) : 0.9325 B( 6-C , 7-C ) : 0.1120 B( 6-C , 13-C ) : 1.3986 B( 6-C , 14-H ) : 0.9320 B( 7-C , 12-C ) : 1.3986 B( 7-C , 15-H ) : 0.9320 B( 9-C , 10-C ) : 0.1120 B( 9-C , 18-C ) : 1.3986 B( 9-C , 20-H ) : 0.9320 B( 10-C , 19-C ) : 1.3986 B( 10-C , 21-H ) : 0.9320 B( 12-C , 13-C ) : 1.2288 B( 12-C , 16-C ) : 1.2199 B( 13-C , 17-C ) : 1.2199 B( 16-C , 31-C ) : 1.6093 B( 16-C , 32-H ) : 0.9378 B( 17-C , 30-C ) : 1.6093 B( 17-C , 33-H ) : 0.9378 B( 18-C , 19-C ) : 1.2288 B( 18-C , 22-C ) : 1.2199 B( 19-C , 23-C ) : 1.2199 B( 22-C , 25-C ) : 1.6093 B( 22-C , 26-H ) : 0.9378 B( 23-C , 24-C ) : 1.6093 B( 23-C , 27-H ) : 0.9378 B( 24-C , 25-C ) : 1.2397 B( 24-C , 28-H ) : 0.9428 B( 25-C , 29-H ) : 0.9428 B( 30-C , 31-C ) : 1.2397 B( 30-C , 34-H ) : 0.9428 B( 31-C , 35-H ) : 0.9428 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 30 sec Total time .... 90.000 sec Sum of individual times .... 88.789 sec ( 98.7%) Fock matrix formation .... 80.220 sec ( 89.1%) Split-RI-J .... 9.185 sec ( 11.4% of F) Chain of spheres X .... 60.938 sec ( 76.0% of F) XC integration .... 8.550 sec ( 10.7% of F) Basis function eval. .... 1.773 sec ( 20.7% of XC) Density eval. .... 3.359 sec ( 39.3% of XC) XC-Functional eval. .... 0.289 sec ( 3.4% of XC) XC-Potential eval. .... 1.185 sec ( 13.9% of XC) Diagonalization .... 0.676 sec ( 0.8%) Density matrix formation .... 0.199 sec ( 0.2%) Population analysis .... 2.310 sec ( 2.6%) Initial guess .... 0.402 sec ( 0.4%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.478 sec ( 0.5%) SOSCF solution .... 2.030 sec ( 2.3%) Grid generation .... 2.474 sec ( 2.7%) Maximum memory used throughout the entire SCF-calculation: 79.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -846.263734952828 ------------------------- -------------------- MakePlots. Basename = [E:/orca_work/CYSC2023/pentacene/pentacene_spe] --------------- PLOT GENERATION --------------- choosing x-range = -7.000059 .. 7.000059 choosing y-range = -11.702593 .. 11.702593 choosing z-range = -20.298373 .. 20.298373 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ GBW-File ... E:/orca_work/CYSC2023/pentacene/pentacene_spe.gbw PlotType ... DENSITY-PLOT ElDens File ... E:/orca_work/CYSC2023/pentacene/pentacene_spe.scfp Output file ... electrondensity Format ... Gaussian-Cube Resolution ... 100 100 100 Boundaries ... -7.000059 7.000059 (x direction) -11.702593 11.702593 (y direction) -20.298373 20.298373 (z direction) Entering PlotGrid3d with Plottype =2 *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... E:/orca_work/CYSC2023/pentacene/pentacene_spe.gbw Electron density ... E:/orca_work/CYSC2023/pentacene/pentacene_spe.scfp SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=174 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 36 Number of basis functions ... 378 Number of shells ... 174 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1232 # of shells in Aux-J ... 400 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-10 Primitive cut-off ... 1.000000e-11 Primitive pair pre-selection threshold ... 1.000000e-11 The origin for moment calculation is the CENTER OF MASS = (-0.000000, -0.000000 -0.000000) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.00000 -0.00000 -0.00000 Nuclear contribution : 0.00000 0.00000 -0.00000 ----------------------------------------- Total Dipole Moment : 0.00000 -0.00000 -0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.044508 0.003950 0.003628 Rotational constants in MHz : 1334.326308 118.413888 108.761887 Dipole components along the rotational axes: x,y,z [a.u.] : -0.000001 -0.000000 -0.000000 x,y,z [Debye]: -0.000004 -0.000000 -0.000001 --------- ORCA_2AIM --------- basename on input = E:/orca_work/CYSC2023/pentacene/pentacene_spe Check for input file ... done Reading the gbw file ... done Writing the WFN file ... done Writing the WFX file ... done Timings for individual modules: Sum of individual times ... 101.844 sec (= 1.697 min) GTO integral calculation ... 0.720 sec (= 0.012 min) 0.7 % SCF iterations ... 90.189 sec (= 1.503 min) 88.6 % Orbital/Density plot generation ... 10.935 sec (= 0.182 min) 10.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 42 seconds 515 msec