***************** * 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: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- 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! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD INFO : the flag for use of the SHARK integral package has been found! ================================================================================ INPUT FILE ================================================================================ NAME = E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.inp | 1> !Opt Freq RKS B3LYP def2-SVP 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 -2.25327310212137 1.81966496422350 0.12443680472283 | 16> C -0.74122870930336 1.68518428429279 -0.03510992744380 | 17> C -0.31400755421110 2.10530929315722 -1.43832753496777 | 18> C -0.30569443301559 0.23916112378267 0.25850495714654 | 19> C 1.18739451162099 0.08929177345375 0.24170663086221 | 20> C 1.95420420259635 0.57576975062020 1.29327810773935 | 21> C 3.33257210683927 0.47286609539297 1.27518891860018 | 22> C 3.98037498920891 -0.12849821546096 0.20524561611167 | 23> C 3.21936282726388 -0.61626884488324 -0.84917369741642 | 24> C 1.84126624584277 -0.50658655849137 -0.82899756009641 | 25> C 5.48911959096557 -0.26007164497734 0.19249595679597 | 26> C 5.92272494561385 -1.72514221101991 0.23297473572909 | 27> C 5.97755183603177 0.41404767743391 -1.07112702575241 | 28> O 6.10898616769363 -0.10753172401985 -2.14492467828592 | 29> O 6.21957244309290 1.71670847803944 -0.86998792235845 | 30> H -2.76786133891647 1.15999536110539 -0.57121816055912 | 31> H -2.56105038332721 1.55959413022395 1.13496948694643 | 32> H -2.56768245693538 2.84125525970037 -0.07662131128575 | 33> H -0.25120334803466 2.34544374950752 0.68901821437850 | 34> H -0.78934318465451 1.47239044295973 -2.18507138323208 | 35> H -0.60235374612103 3.13645555608537 -1.63025222406755 | 36> H 0.76446721558358 2.02261539815542 -1.55172008159011 | 37> H -0.68646897449712 -0.04672392453263 1.24224445880117 | 38> H -0.75362394974074 -0.42337747742817 -0.48470216457906 | 39> H 1.46565138196075 1.03947501820609 2.13835194105707 | 40> H 3.91016503428110 0.85970900077522 2.10251889152243 | 41> H 3.70997886924165 -1.07394360321765 -1.69536486824487 | 42> H 1.26527539184285 -0.88999543769578 -1.65903300289167 | 43> H 5.89981037435443 0.28500270657772 1.04639858454446 | 44> H 5.61522859513097 -2.23088151803164 -0.67783291762565 | 45> H 7.00454497725999 -1.79705481180492 0.31700856284799 | 46> H 5.46783293548977 -2.22329366056479 1.08533853313822 | 47> H 6.48750653896399 2.14322956843526 -1.69921594054777 | 48> | 49> ** ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Z-matrix Internals Initial Hessian InHess .... Almoef's Model Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr Strict Convergence .... False ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done Small eigenvalue found = 7.085e-03 Small eigenvalue found = 1.157e-02 Small eigenvalue found = 2.127e-02 Small eigenvalue found = 2.715e-02 The first mode is .... 78 The number of degrees of freedom .... 93 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.5264 0.378584 2. B(C 2,C 1) 1.5258 0.379394 3. B(C 3,C 1) 1.5385 0.362133 4. B(C 4,C 3) 1.5007 0.416051 5. B(C 5,C 4) 1.3894 0.626152 6. B(C 6,C 5) 1.3823 0.642670 7. B(C 7,C 6) 1.3878 0.629802 8. B(C 8,C 7) 1.3888 0.627479 9. B(C 9,C 8) 1.3826 0.642010 10. B(C 9,C 4) 1.3889 0.627340 11. B(C 10,C 7) 1.5145 0.395428 12. B(C 11,C 10) 1.5284 0.375742 13. B(C 12,C 10) 1.5132 0.397371 14. B(O 13,C 12) 1.2010 1.120570 15. B(O 14,C 12) 1.3401 0.672102 16. B(H 15,C 0) 1.0881 0.362659 17. B(H 16,C 0) 1.0879 0.362880 18. B(H 17,C 0) 1.0876 0.363258 19. B(H 18,C 1) 1.0956 0.352715 20. B(H 19,C 2) 1.0882 0.362503 21. B(H 20,C 2) 1.0878 0.363064 22. B(H 21,C 2) 1.0876 0.363332 23. B(H 22,C 3) 1.0929 0.356265 24. B(H 23,C 3) 1.0918 0.357770 25. B(H 24,C 5) 1.0807 0.372651 26. B(H 25,C 6) 1.0806 0.372727 27. B(H 26,C 8) 1.0799 0.373696 28. B(H 27,C 9) 1.0806 0.372733 29. B(H 28,C 10) 1.0931 0.355989 30. B(H 29,C 11) 1.0862 0.365121 31. B(H 30,C 11) 1.0875 0.363477 32. B(H 31,C 11) 1.0870 0.364068 33. B(H 32,O 14) 0.9702 0.500795 34. A(C 1,C 0,H 15) 110.3804 0.325408 35. A(H 15,C 0,H 17) 108.3342 0.291563 36. A(C 1,C 0,H 17) 110.4750 0.325496 37. A(H 16,C 0,H 17) 108.3290 0.291591 38. A(C 1,C 0,H 16) 110.8721 0.325441 39. A(H 15,C 0,H 16) 108.3695 0.291515 40. A(C 0,C 1,C 3) 110.0781 0.362249 41. A(C 2,C 1,H 18) 108.4611 0.324039 42. A(C 2,C 1,C 3) 110.7967 0.362381 43. A(C 3,C 1,H 18) 108.2801 0.321574 44. A(C 0,C 1,H 18) 108.7158 0.323925 45. A(C 0,C 1,C 2) 110.4409 0.365144 46. A(C 1,C 2,H 19) 110.4042 0.325499 47. A(H 20,C 2,H 21) 108.4542 0.291624 48. A(C 1,C 2,H 20) 110.4297 0.325582 49. A(H 19,C 2,H 21) 108.5051 0.291553 50. A(C 1,C 2,H 21) 110.6470 0.325622 51. A(H 19,C 2,H 20) 108.3296 0.291519 52. A(C 1,C 3,H 23) 108.9243 0.322325 53. A(C 4,C 3,H 22) 109.3047 0.329541 54. A(H 22,C 3,H 23) 108.1228 0.290055 55. A(C 1,C 3,C 4) 111.9250 0.368148 56. A(C 1,C 3,H 22) 108.6034 0.322102 57. A(C 4,C 3,H 23) 109.8755 0.329771 58. A(C 5,C 4,C 9) 118.2845 0.435760 59. A(C 3,C 4,C 5) 120.3754 0.404981 60. A(C 3,C 4,C 9) 121.3241 0.405117 61. A(C 4,C 5,C 6) 120.9539 0.437661 62. A(C 6,C 5,H 24) 119.5356 0.357134 63. A(C 4,C 5,H 24) 119.5104 0.355558 64. A(C 5,C 6,C 7) 120.5164 0.438120 65. A(C 7,C 6,H 25) 119.7272 0.355922 66. A(C 5,C 6,H 25) 119.7559 0.357146 67. A(C 8,C 7,C 10) 120.5944 0.401516 68. A(C 6,C 7,C 10) 120.6057 0.401777 69. A(C 6,C 7,C 8) 118.7983 0.436234 70. A(C 9,C 8,H 26) 119.8603 0.357242 71. A(C 7,C 8,C 9) 120.4791 0.437747 72. A(C 7,C 8,H 26) 119.6568 0.355855 73. A(C 4,C 9,C 8) 120.9665 0.437729 74. A(C 4,C 9,H 27) 119.5660 0.355686 75. A(C 8,C 9,H 27) 119.4675 0.357085 76. A(C 7,C 10,C 11) 111.4483 0.367269 77. A(C 12,C 10,H 28) 107.9936 0.327012 78. A(C 11,C 10,H 28) 110.5299 0.324016 79. A(C 7,C 10,H 28) 108.9277 0.326748 80. A(C 11,C 10,C 12) 110.9512 0.367577 81. A(C 7,C 10,C 12) 106.8507 0.370816 82. A(H 30,C 11,H 31) 108.9903 0.291769 83. A(H 29,C 11,H 31) 109.0058 0.291976 84. A(C 10,C 11,H 31) 109.9576 0.325212 85. A(H 29,C 11,H 30) 108.3985 0.291901 86. A(C 10,C 11,H 30) 110.3441 0.325125 87. A(C 10,C 11,H 29) 110.1071 0.325367 88. A(O 13,C 12,O 14) 122.4511 0.484218 89. A(C 10,C 12,O 14) 111.4689 0.404151 90. A(C 10,C 12,O 13) 126.0496 0.442806 91. A(C 12,O 14,H 32) 110.4210 0.372875 92. D(H 18,C 1,C 0,H 16) -58.8603 0.011428 93. D(H 18,C 1,C 0,H 17) 61.2475 0.011428 94. D(C 2,C 1,C 0,H 16) -177.7468 0.011428 95. D(C 3,C 1,C 0,H 15) -60.5039 0.011428 96. D(C 2,C 1,C 0,H 17) -57.6391 0.011428 97. D(C 2,C 1,C 0,H 15) 62.1567 0.011428 98. D(C 3,C 1,C 0,H 16) 59.5926 0.011428 99. D(C 3,C 1,C 0,H 17) 179.7003 0.011428 100. D(H 18,C 1,C 0,H 15) -178.9567 0.011428 101. D(H 19,C 2,C 1,C 3) 61.6669 0.011474 102. D(H 19,C 2,C 1,H 18) -179.6137 0.011474 103. D(H 21,C 2,C 1,C 0) 179.2921 0.011474 104. D(H 20,C 2,C 1,C 3) -178.5569 0.011474 105. D(H 20,C 2,C 1,H 18) -59.8375 0.011474 106. D(H 21,C 2,C 1,H 18) 60.2508 0.011474 107. D(H 21,C 2,C 1,C 3) -58.4685 0.011474 108. D(H 19,C 2,C 1,C 0) -60.5725 0.011474 109. D(H 20,C 2,C 1,C 0) 59.2037 0.011474 110. D(H 23,C 3,C 1,C 2) -58.7145 0.010513 111. D(H 23,C 3,C 1,C 0) 63.7364 0.010513 112. D(H 22,C 3,C 1,H 18) 64.9172 0.010513 113. D(H 22,C 3,C 1,C 2) -176.2540 0.010513 114. D(H 22,C 3,C 1,C 0) -53.8032 0.010513 115. D(C 4,C 3,C 1,H 18) -55.8464 0.010513 116. D(C 4,C 3,C 1,C 2) 62.9824 0.010513 117. D(H 23,C 3,C 1,H 18) -177.5433 0.010513 118. D(C 4,C 3,C 1,C 0) -174.5668 0.010513 119. D(C 9,C 4,C 3,C 1) -104.2662 0.012807 120. D(C 5,C 4,C 3,H 23) -164.5999 0.012807 121. D(C 5,C 4,C 3,H 22) -46.1042 0.012807 122. D(C 5,C 4,C 3,C 1) 74.2515 0.012807 123. D(C 9,C 4,C 3,H 23) 16.8823 0.012807 124. D(C 9,C 4,C 3,H 22) 135.3780 0.012807 125. D(H 24,C 5,C 4,C 9) -179.7472 0.027163 126. D(H 24,C 5,C 4,C 3) 1.6906 0.027163 127. D(C 6,C 5,C 4,C 9) 0.1285 0.027163 128. D(C 6,C 5,C 4,C 3) -178.4337 0.027163 129. D(H 25,C 6,C 5,H 24) -0.2522 0.028713 130. D(H 25,C 6,C 5,C 4) 179.8721 0.028713 131. D(C 7,C 6,C 5,C 4) -0.3992 0.028713 132. D(C 7,C 6,C 5,H 24) 179.4765 0.028713 133. D(C 10,C 7,C 6,H 25) 0.6086 0.027501 134. D(C 10,C 7,C 6,C 5) -179.1202 0.027501 135. D(C 8,C 7,C 6,H 25) -179.8560 0.027501 136. D(C 8,C 7,C 6,C 5) 0.4152 0.027501 137. D(H 26,C 8,C 7,C 10) -1.3469 0.027285 138. D(H 26,C 8,C 7,C 6) 179.1177 0.027285 139. D(C 9,C 8,C 7,C 10) 179.3644 0.027285 140. D(C 9,C 8,C 7,C 6) -0.1711 0.027285 141. D(H 27,C 9,C 8,H 26) 0.5924 0.028650 142. D(H 27,C 9,C 8,C 7) 179.8797 0.028650 143. D(C 4,C 9,C 8,H 26) -179.3822 0.028650 144. D(C 4,C 9,C 8,C 7) -0.0949 0.028650 145. D(H 27,C 9,C 4,C 5) -179.8575 0.027273 146. D(H 27,C 9,C 4,C 3) -1.3096 0.027273 147. D(C 8,C 9,C 4,C 5) 0.1172 0.027273 148. D(C 8,C 9,C 4,C 3) 178.6650 0.027273 149. D(H 28,C 10,C 7,C 6) -7.0037 0.011617 150. D(C 12,C 10,C 7,C 8) 57.0406 0.011617 151. D(C 12,C 10,C 7,C 6) -123.4324 0.011617 152. D(C 11,C 10,C 7,C 8) -64.3190 0.011617 153. D(H 28,C 10,C 7,C 8) 173.4693 0.011617 154. D(C 11,C 10,C 7,C 6) 115.2080 0.011617 155. D(H 31,C 11,C 10,H 28) 66.8193 0.011266 156. D(H 31,C 11,C 10,C 7) -54.4638 0.011266 157. D(H 30,C 11,C 10,H 28) -53.4375 0.011266 158. D(H 30,C 11,C 10,C 12) 66.3376 0.011266 159. D(H 30,C 11,C 10,C 7) -174.7206 0.011266 160. D(H 29,C 11,C 10,H 28) -173.0552 0.011266 161. D(H 31,C 11,C 10,C 12) -173.4056 0.011266 162. D(H 29,C 11,C 10,C 12) -53.2801 0.011266 163. D(H 29,C 11,C 10,C 7) 65.6617 0.011266 164. D(O 14,C 12,C 10,H 28) -27.8131 0.011726 165. D(O 14,C 12,C 10,C 11) -149.0914 0.011726 166. D(O 14,C 12,C 10,C 7) 89.2346 0.011726 167. D(O 13,C 12,C 10,H 28) 154.1603 0.011726 168. D(O 13,C 12,C 10,C 11) 32.8820 0.011726 169. D(O 13,C 12,C 10,C 7) -88.7920 0.011726 170. D(H 32,O 14,C 12,O 13) 1.0253 0.033575 171. D(H 32,O 14,C 12,C 10) -177.0840 0.033575 ----------------------------------------------------------------- Number of atoms .... 33 Number of degrees of freedom .... 171 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.253273 1.819665 0.124437 C -0.741229 1.685184 -0.035110 C -0.314008 2.105309 -1.438328 C -0.305694 0.239161 0.258505 C 1.187395 0.089292 0.241707 C 1.954204 0.575770 1.293278 C 3.332572 0.472866 1.275189 C 3.980375 -0.128498 0.205246 C 3.219363 -0.616269 -0.849174 C 1.841266 -0.506587 -0.828998 C 5.489120 -0.260072 0.192496 C 5.922725 -1.725142 0.232975 C 5.977552 0.414048 -1.071127 O 6.108986 -0.107532 -2.144925 O 6.219572 1.716708 -0.869988 H -2.767861 1.159995 -0.571218 H -2.561050 1.559594 1.134969 H -2.567682 2.841255 -0.076621 H -0.251203 2.345444 0.689018 H -0.789343 1.472390 -2.185071 H -0.602354 3.136456 -1.630252 H 0.764467 2.022615 -1.551720 H -0.686469 -0.046724 1.242244 H -0.753624 -0.423377 -0.484702 H 1.465651 1.039475 2.138352 H 3.910165 0.859709 2.102519 H 3.709979 -1.073944 -1.695365 H 1.265275 -0.889995 -1.659033 H 5.899810 0.285003 1.046399 H 5.615229 -2.230882 -0.677833 H 7.004545 -1.797055 0.317009 H 5.467833 -2.223294 1.085339 H 6.487507 2.143230 -1.699216 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.258069 3.438668 0.235151 1 C 6.0000 0 12.011 -1.400719 3.184537 -0.066348 2 C 6.0000 0 12.011 -0.593388 3.978458 -2.718045 3 C 6.0000 0 12.011 -0.577679 0.451949 0.488504 4 C 6.0000 0 12.011 2.243850 0.168737 0.456759 5 C 6.0000 0 12.011 3.692911 1.088047 2.443941 6 C 6.0000 0 12.011 6.297649 0.893587 2.409758 7 C 6.0000 0 12.011 7.521819 -0.242826 0.387858 8 C 6.0000 0 12.011 6.083714 -1.164579 -1.604706 9 C 6.0000 0 12.011 3.479489 -0.957310 -1.566578 10 C 6.0000 0 12.011 10.372933 -0.491464 0.363765 11 C 6.0000 0 12.011 11.192328 -3.260046 0.440258 12 C 6.0000 0 12.011 11.295936 0.782437 -2.024137 13 O 8.0000 0 15.999 11.544311 -0.203206 -4.053320 14 O 8.0000 0 15.999 11.753289 3.244109 -1.644039 15 H 1.0000 0 1.008 -5.230500 2.192074 -1.079446 16 H 1.0000 0 1.008 -4.839684 2.947206 2.144782 17 H 1.0000 0 1.008 -4.852217 5.369194 -0.144793 18 H 1.0000 0 1.008 -0.474706 4.432246 1.302056 19 H 1.0000 0 1.008 -1.491642 2.782415 -4.129186 20 H 1.0000 0 1.008 -1.138284 5.927042 -3.080730 21 H 1.0000 0 1.008 1.444634 3.822189 -2.932326 22 H 1.0000 0 1.008 -1.297238 -0.088295 2.347502 23 H 1.0000 0 1.008 -1.424143 -0.800067 -0.915954 24 H 1.0000 0 1.008 2.769680 1.964323 4.040900 25 H 1.0000 0 1.008 7.389141 1.624615 3.973185 26 H 1.0000 0 1.008 7.010844 -2.029459 -3.203775 27 H 1.0000 0 1.008 2.391024 -1.681848 -3.135118 28 H 1.0000 0 1.008 11.149026 0.538577 1.977407 29 H 1.0000 0 1.008 10.611244 -4.215755 -1.280919 30 H 1.0000 0 1.008 13.236672 -3.395941 0.599059 31 H 1.0000 0 1.008 10.332707 -4.201416 2.050993 32 H 1.0000 0 1.008 12.259611 4.050117 -3.211053 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.526374285315 0.00000000 0.00000000 C 2 1 0 1.525792447385 110.44088447 0.00000000 C 2 1 3 1.538467674996 110.07806576 237.33942019 C 4 2 1 1.500685710777 111.92503126 185.43322022 C 5 4 2 1.389410124989 120.37539256 74.25154540 C 6 5 4 1.382322126159 120.95389493 181.56632829 C 7 6 5 1.387827899747 120.51640711 359.60081887 C 8 7 6 1.388833966425 118.79825999 0.41515513 C 9 8 7 1.382601702657 120.47912205 359.82893836 C 8 7 6 1.514524478012 120.60570921 180.87978925 C 11 8 7 1.528425300304 111.44832594 115.20798875 C 11 8 7 1.513190655831 106.85070539 236.56759144 O 13 11 8 1.200983536168 126.04963407 271.20796316 O 13 11 8 1.340132857067 111.46891531 89.23457570 H 1 2 3 1.088072088350 110.38040787 62.15672455 H 1 2 3 1.087906243831 110.87206403 182.25319296 H 1 2 3 1.087623252887 110.47496705 302.36092229 H 2 1 3 1.095640900054 108.71576895 118.88653936 H 3 2 1 1.088189600862 110.40417989 299.42752691 H 3 2 1 1.087768922256 110.42970633 59.20373783 H 3 2 1 1.087567919251 110.64695724 179.29209723 H 4 2 1 1.092914872900 108.60337553 306.19683367 H 4 2 1 1.091766951245 108.92428652 63.73637637 H 6 5 4 1.080673964476 119.51040219 1.69060114 H 7 6 5 1.080618298647 119.75585966 179.87207222 H 9 8 7 1.079911932822 119.65681411 179.11768328 H 10 9 8 1.080614023989 119.46745299 179.87974630 H 11 8 7 1.093125183115 108.92769139 352.99626050 H 12 11 8 1.086230561910 110.10705040 65.66171260 H 12 11 8 1.087459280673 110.34410237 185.27942460 H 12 11 8 1.087016858513 109.95763879 305.53618616 H 15 13 11 0.970220607096 110.42095950 182.91597902 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.884429377106 0.00000000 0.00000000 C 2 1 0 2.883329862763 110.44088447 0.00000000 C 2 1 3 2.907282571632 110.07806576 237.33942019 C 4 2 1 2.835885006457 111.92503126 185.43322022 C 5 4 2 2.625604623927 120.37539256 74.25154540 C 6 5 4 2.612210247301 120.95389493 181.56632829 C 7 6 5 2.622614651536 120.51640711 359.60081887 C 8 7 6 2.624515842031 118.79825999 0.41515513 C 9 8 7 2.612738570315 120.47912205 359.82893836 C 8 7 6 2.862036486563 120.60570921 180.87978925 C 11 8 7 2.888305233730 111.44832594 115.20798875 C 11 8 7 2.859515927929 106.85070539 236.56759144 O 13 11 8 2.269529974706 126.04963407 271.20796316 O 13 11 8 2.532484082926 111.46891531 89.23457570 H 1 2 3 2.056158260946 110.38040787 62.15672455 H 1 2 3 2.055844860223 110.87206403 182.25319296 H 1 2 3 2.055310084841 110.47496705 302.36092229 H 2 1 3 2.070461242225 108.71576895 118.88653936 H 3 2 1 2.056380327411 110.40417989 299.42752691 H 3 2 1 2.055585360054 110.42970633 59.20373783 H 3 2 1 2.055205519423 110.64695724 179.29209723 H 4 2 1 2.065309797471 108.60337553 306.19683367 H 4 2 1 2.063140539920 108.92428652 63.73637637 H 6 5 4 2.042177832919 119.51040219 1.69060114 H 7 6 5 2.042072639747 119.75585966 179.87207222 H 9 8 7 2.040737801786 119.65681411 179.11768328 H 10 9 8 2.042064561813 119.46745299 179.87974630 H 11 8 7 2.065707226179 108.92769139 352.99626050 H 12 11 8 2.052678280305 110.10705040 65.66171260 H 12 11 8 2.055000222264 110.34410237 185.27942460 H 12 11 8 2.054164165546 109.95763879 305.53618616 H 15 13 11 1.833451236897 110.42095950 182.91597902 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 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 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13O basis set group => 2 Atom 14O basis set group => 2 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 13.0107010000 0.0334854848 2 1.9622572000 0.2347218709 3 0.4445379600 0.8137702853 S 1 1 0.1219496200 1.0000000000 P 1 1 0.8000000000 1.0000000000 end; # Basis set for element : C NewGTO C S 5 1 1238.4016938000 0.0055173650 2 186.2900499200 0.0410888285 3 42.2511763460 0.1822538213 4 11.6765579320 0.4682845944 5 3.5930506482 0.4457581734 S 1 1 0.4024514736 1.0000000000 S 1 1 0.1309018267 1.0000000000 P 3 1 9.4680970621 0.0568883320 2 2.0103545142 0.3129405934 3 0.5477100471 0.7606501651 P 1 1 0.1526861379 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; # Basis set for element : O NewGTO O S 5 1 2266.1767785000 -0.0053893504 2 340.8701019100 -0.0402347214 3 77.3631351670 -0.1800818421 4 21.4796449400 -0.4682885766 5 6.6589433124 -0.4469261716 S 1 1 0.8097597567 1.0000000000 S 1 1 0.2553077223 1.0000000000 P 3 1 17.7215043170 0.0626302488 2 3.8635505440 0.3333113849 3 1.0480920883 0.7414863830 P 1 1 0.2764154441 1.0000000000 D 1 1 1.2000000000 1.0000000000 end; --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 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 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13O basis set group => 2 Atom 14O basis set group => 2 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 ------------------------------------- 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; # Auxiliary/J basis set for element : O NewAuxJGTO O S 7 1 2876.8216605000 0.0168151159 2 1004.7443032000 0.0340137548 3 369.7579954000 0.1194951309 4 142.9442404000 0.2664627624 5 57.8366425000 0.4202764046 6 24.3864983000 0.2765077335 7 10.6622662000 0.0057008815 S 1 1 4.8070437000 -1.0000000000 S 1 1 2.2210770000 1.0000000000 S 1 1 1.0447795000 1.0000000000 S 1 1 0.4968425000 1.0000000000 S 1 1 0.2371384000 1.0000000000 P 2 1 64.2613382000 -0.2731534179 2 16.3006076000 -0.8168011598 P 1 1 4.3550542000 1.0000000000 P 1 1 1.2019554000 1.0000000000 P 1 1 0.3354196000 1.0000000000 D 2 1 9.2146611000 -0.4661230638 2 2.8435251000 -0.6600908911 D 1 1 0.9955759000 -1.0000000000 D 1 1 0.3649441000 -1.0000000000 F 2 1 2.6420115000 0.5931563945 2 0.7345613000 0.5931563945 G 1 1 1.3931000000 -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/ibuprofen/ibuprofen_orca_opt_freq.SHARKINP.tmp ... SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=144 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 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 ... 933 # of shells in Aux-J ... 315 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 ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 144 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 10440 Shell pairs after pre-screening ... 8278 Total number of primitive shell pairs ... 36834 Primitive shell pairs kept ... 19858 la=0 lb=0: 2719 shell pairs la=1 lb=0: 3102 shell pairs la=1 lb=1: 916 shell pairs la=2 lb=0: 922 shell pairs la=2 lb=1: 533 shell pairs la=2 lb=2: 86 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 979.975907807235 Eh SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire GTOINT-calculation: 15.6 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 .... 933 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 112 Basis Dimension Dim .... 300 Nuclear Repulsion ENuc .... 979.9759078072 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) .... 1.000e-05 Converg. threshold II (energy diff.) .... 1.000e-08 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 .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.412e-04 Time for diagonalization ... 0.033 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.045 sec Total time needed ... 0.079 sec SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=144 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 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 ... 933 # of shells in Aux-J ... 315 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 ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Time for model grid setup = 0.191 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 : 0.021 sec done= 654388 skipped= 20646 prim-skipped= 0 -> L=1 0 : 0.027 sec done= 746252 skipped= 21040 prim-skipped= 0 -> L=1 1 : 0.010 sec done= 222320 skipped= 5007 prim-skipped= 0 -> L=2 0 : 0.011 sec done= 222347 skipped= 6830 prim-skipped= 0 -> L=2 1 : 0.007 sec done= 126442 skipped= 3012 prim-skipped= 0 -> L=2 2 : 0.002 sec done= 20019 skipped= 379 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 = 111.988706709 EX = -88.657872092 EC = -3.740748031 EX+EC = -92.398620123 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.4 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-11 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 ... 146942 Total number of batches ... 2310 Average number of points per batch ... 63 Average number of grid points per atom ... 4453 Time for grid setup = 0.870 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-11 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 ... 18730 Total number of batches ... 309 Average number of points per batch ... 60 Average number of grid points per atom ... 568 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-11 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 ... 39732 Total number of batches ... 638 Average number of points per batch ... 62 Average number of grid points per atom ... 1204 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-11 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 ... 86691 Total number of batches ... 1375 Average number of points per batch ... 63 Average number of grid points per atom ... 2627 UseSFitting ... on Time for X-Grid setup = 1.005 sec -------------- SCF ITERATIONS -------------- *** Starting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.015 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.018 sec done= 746851 ( 87.3%) skipped= 108724 -> L=1 0: 0.030 sec done= 849765 ( 87.4%) skipped= 122073 -> L=1 1: 0.014 sec done= 250218 ( 87.7%) skipped= 35172 -> L=2 0: 0.010 sec done= 245149 ( 84.4%) skipped= 45225 -> L=2 1: 0.009 sec done= 138474 ( 85.2%) skipped= 24066 -> L=2 2: 0.003 sec done= 22150 ( 86.8%) skipped= 3365 -> 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= 3615961 nskipped1= 160044 nskipped2= 197419 J|ps> ... done ( 0.0 sec) ndone= 3512115 nskipped1= 106816 nskipped2= 183479 J|pp> ... done ( 0.0 sec) ndone= 919995 nskipped1= 15722 nskipped2= 29865 J|ds> ... done ( 0.0 sec) ndone= 701334 nskipped1= 23625 nskipped2= 36322 J|dp> ... done ( 0.0 sec) ndone= 352135 nskipped1= 8704 nskipped2= 10796 J|dd> ... done ( 0.0 sec) ndone= 38560 nskipped1= 1128 nskipped2= 851 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.212 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 ... 0.076 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 0 ! ---------------------------- Total Energy : -655.354351931231 Eh Energy Change : -655.354351931231 Eh MAX-DP : 0.096462820542 RMS-DP : 0.002118669986 Actual Damping : 0.7000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 112.00002238 (UP= 56.00001119 DN= 56.00001119) Exchange : -72.85751768 Correlation : -4.46278787 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.017 sec done= 710209 ( 83.0%) skipped= 145366 -> L=1 0: 0.029 sec done= 808681 ( 83.2%) skipped= 163157 -> L=1 1: 0.013 sec done= 241019 ( 84.5%) skipped= 44371 -> L=2 0: 0.010 sec done= 230014 ( 79.2%) skipped= 60360 -> L=2 1: 0.008 sec done= 131297 ( 80.8%) skipped= 31243 -> L=2 2: 0.002 sec done= 20631 ( 80.9%) skipped= 4884 -> 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= 3489130 nskipped1= 266483 nskipped2= 111627 J|ps> ... done ( 0.0 sec) ndone= 3418983 nskipped1= 186100 nskipped2= 122836 J|pp> ... done ( 0.0 sec) ndone= 901409 nskipped1= 29757 nskipped2= 21392 J|ds> ... done ( 0.0 sec) ndone= 676937 nskipped1= 43503 nskipped2= 22752 J|dp> ... done ( 0.0 sec) ndone= 341109 nskipped1= 16688 nskipped2= 6512 J|dd> ... done ( 0.0 sec) ndone= 37077 nskipped1= 2258 nskipped2= 139 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.188 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 ... 0.064 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 1 ! ---------------------------- Total Energy : -655.568908555871 Eh Energy Change : -0.214556624640 Eh MAX-DP : 0.059751035080 RMS-DP : 0.001434478114 Actual Damping : 0.7000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 112.00002692 (UP= 56.00001346 DN= 56.00001346) Exchange : -72.28679435 Correlation : -4.44063035 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.014 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.017 sec done= 705790 ( 82.5%) skipped= 149785 -> L=1 0: 0.030 sec done= 803732 ( 82.7%) skipped= 168106 -> L=1 1: 0.013 sec done= 239840 ( 84.0%) skipped= 45550 -> L=2 0: 0.009 sec done= 227642 ( 78.4%) skipped= 62732 -> L=2 1: 0.009 sec done= 130064 ( 80.0%) skipped= 32476 -> L=2 2: 0.002 sec done= 20346 ( 79.7%) skipped= 5169 -> 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= 3463922 nskipped1= 282749 nskipped2= 103500 J|ps> ... done ( 0.0 sec) ndone= 3400069 nskipped1= 197952 nskipped2= 116416 J|pp> ... done ( 0.0 sec) ndone= 897858 nskipped1= 31797 nskipped2= 20604 J|ds> ... done ( 0.0 sec) ndone= 671596 nskipped1= 46794 nskipped2= 20902 J|dp> ... done ( 0.0 sec) ndone= 338793 nskipped1= 17948 nskipped2= 6175 J|dd> ... done ( 0.0 sec) ndone= 36791 nskipped1= 2418 nskipped2= 75 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.222 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 ... 0.075 sec (inner= 0.1) --------------------------------------------------------- ***Turning on DIIS*** ---------------------------- ! ITERATION 2 ! ---------------------------- Total Energy : -655.654527365797 Eh Energy Change : -0.085618809926 Eh MAX-DP : 0.071092092316 RMS-DP : 0.002362264208 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 112.00003086 (UP= 56.00001543 DN= 56.00001543) Exchange : -71.91388193 Correlation : -4.42519504 DIIS-Error : 0.035735140755 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.015 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.023 sec done= 716697 ( 83.8%) skipped= 138878 -> L=1 0: 0.042 sec done= 814021 ( 83.8%) skipped= 157817 -> L=1 1: 0.019 sec done= 242223 ( 84.9%) skipped= 43167 -> L=2 0: 0.014 sec done= 231718 ( 79.8%) skipped= 58656 -> L=2 1: 0.011 sec done= 131382 ( 80.8%) skipped= 31158 -> L=2 2: 0.002 sec done= 20617 ( 80.8%) skipped= 4898 -> 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= 3468418 nskipped1= 269309 nskipped2= 101285 J|ps> ... done ( 0.0 sec) ndone= 3402456 nskipped1= 187675 nskipped2= 114641 J|pp> ... done ( 0.0 sec) ndone= 898306 nskipped1= 30045 nskipped2= 20340 J|ds> ... done ( 0.0 sec) ndone= 672467 nskipped1= 44074 nskipped2= 20973 J|dp> ... done ( 0.0 sec) ndone= 339210 nskipped1= 16842 nskipped2= 6174 J|dd> ... done ( 0.0 sec) ndone= 36847 nskipped1= 2291 nskipped2= 79 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.272 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 ... 0.099 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 3 ! ---------------------------- Total Energy : -655.782782149902 Eh Energy Change : -0.128254784105 Eh MAX-DP : 0.049896034251 RMS-DP : 0.000952374063 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 112.00003882 (UP= 56.00001941 DN= 56.00001941) Exchange : -71.36724112 Correlation : -4.40135564 DIIS-Error : 0.050546684738 DIIS coefficients: 0.58285 0.41715 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.016 sec done= 699533 ( 81.8%) skipped= 156042 -> L=1 0: 0.029 sec done= 797158 ( 82.0%) skipped= 174680 -> L=1 1: 0.013 sec done= 238421 ( 83.5%) skipped= 46969 -> L=2 0: 0.010 sec done= 224203 ( 77.2%) skipped= 66171 -> L=2 1: 0.008 sec done= 129133 ( 79.4%) skipped= 33407 -> L=2 2: 0.002 sec done= 20304 ( 79.6%) skipped= 5211 -> 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= 3446357 nskipped1= 301593 nskipped2= 104067 J|ps> ... done ( 0.0 sec) ndone= 3386275 nskipped1= 213436 nskipped2= 116270 J|pp> ... done ( 0.0 sec) ndone= 895881 nskipped1= 34132 nskipped2= 20684 J|ds> ... done ( 0.0 sec) ndone= 669094 nskipped1= 50018 nskipped2= 20737 J|dp> ... done ( 0.0 sec) ndone= 337660 nskipped1= 19236 nskipped2= 6258 J|dd> ... done ( 0.0 sec) ndone= 36681 nskipped1= 2556 nskipped2= 87 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.211 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 ... 0.063 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 4 ! ---------------------------- Total Energy : -655.814400542209 Eh Energy Change : -0.031618392307 Eh MAX-DP : 0.013927019638 RMS-DP : 0.000299454940 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 112.00003702 (UP= 56.00001851 DN= 56.00001851) Exchange : -71.59838776 Correlation : -4.41196884 DIIS-Error : 0.012697695149 DIIS coefficients: 0.24623 0.03513 0.71864 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.016 sec done= 677462 ( 79.2%) skipped= 178113 -> L=1 0: 0.029 sec done= 774624 ( 79.7%) skipped= 197214 -> L=1 1: 0.014 sec done= 231796 ( 81.2%) skipped= 53594 -> L=2 0: 0.009 sec done= 219149 ( 75.5%) skipped= 71225 -> L=2 1: 0.008 sec done= 123366 ( 75.9%) skipped= 39174 -> L=2 2: 0.002 sec done= 19396 ( 76.0%) skipped= 6119 -> 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= 3349204 nskipped1= 369447 nskipped2= 84442 J|ps> ... done ( 0.0 sec) ndone= 3304592 nskipped1= 273153 nskipped2= 96630 J|pp> ... done ( 0.0 sec) ndone= 882164 nskipped1= 43680 nskipped2= 18729 J|ds> ... done ( 0.0 sec) ndone= 651142 nskipped1= 62907 nskipped2= 17362 J|dp> ... done ( 0.0 sec) ndone= 330159 nskipped1= 23832 nskipped2= 5774 J|dd> ... done ( 0.0 sec) ndone= 35916 nskipped1= 3085 nskipped2= 41 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.193 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 ... 0.063 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 5 ! ---------------------------- Total Energy : -655.816219445645 Eh Energy Change : -0.001818903436 Eh MAX-DP : 0.006519993070 RMS-DP : 0.000108785829 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 112.00003627 (UP= 56.00001814 DN= 56.00001814) Exchange : -71.63793458 Correlation : -4.41425886 DIIS-Error : 0.010586284154 DIIS coefficients: 0.07247 -0.03116 0.25857 0.70013 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.023 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.023 sec done= 658205 ( 76.9%) skipped= 197370 -> L=1 0: 0.039 sec done= 753800 ( 77.6%) skipped= 218038 -> L=1 1: 0.019 sec done= 224799 ( 78.8%) skipped= 60591 -> L=2 0: 0.012 sec done= 212477 ( 73.2%) skipped= 77897 -> L=2 1: 0.011 sec done= 120238 ( 74.0%) skipped= 42302 -> L=2 2: 0.002 sec done= 18713 ( 73.3%) skipped= 6802 -> 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= 3222173 nskipped1= 456732 nskipped2= 63122 J|ps> ... done ( 0.0 sec) ndone= 3182657 nskipped1= 357863 nskipped2= 73014 J|pp> ... done ( 0.0 sec) ndone= 859121 nskipped1= 58898 nskipped2= 15379 J|ds> ... done ( 0.0 sec) ndone= 624604 nskipped1= 80715 nskipped2= 13284 J|dp> ... done ( 0.0 sec) ndone= 320987 nskipped1= 29541 nskipped2= 5413 J|dd> ... done ( 0.0 sec) ndone= 34548 nskipped1= 3883 nskipped2= 13 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.255 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 ... 0.093 sec (inner= 0.1) --------------------------------------------------------- *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ---------------------------- ! ITERATION 6 ! ---------------------------- Total Energy : -655.816444526445 Eh Energy Change : -0.000225080800 Eh MAX-DP : 0.001454486620 RMS-DP : 0.000038132550 Orbital gradient : 0.000315054596 Orbital Rotation : 0.000315054596 Actual Damping : 0.0000 Int. Num. El. : 112.00003610 (UP= 56.00001805 DN= 56.00001805) Exchange : -71.65411831 Correlation : -4.41481702 *** Restarting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.017 sec done= 750327 ( 87.7%) skipped= 105248 -> L=1 0: 0.031 sec done= 851584 ( 87.6%) skipped= 120254 -> L=1 1: 0.014 sec done= 249823 ( 87.5%) skipped= 35567 -> L=2 0: 0.011 sec done= 245748 ( 84.6%) skipped= 44626 -> L=2 1: 0.008 sec done= 138469 ( 85.2%) skipped= 24071 -> L=2 2: 0.002 sec done= 22150 ( 86.8%) skipped= 3365 -> 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= 3612260 nskipped1= 164144 nskipped2= 196714 J|ps> ... done ( 0.0 sec) ndone= 3509092 nskipped1= 110055 nskipped2= 183008 J|pp> ... done ( 0.0 sec) ndone= 919391 nskipped1= 16266 nskipped2= 29867 J|ds> ... done ( 0.0 sec) ndone= 700545 nskipped1= 24506 nskipped2= 36160 J|dp> ... done ( 0.0 sec) ndone= 351809 nskipped1= 8973 nskipped2= 10804 J|dd> ... done ( 0.0 sec) ndone= 38495 nskipped1= 1182 nskipped2= 851 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.202 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 ... 0.077 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 7 ! ---------------------------- Total Energy : -655.816511038527 Eh Energy Change : -0.000066512082 Eh MAX-DP : 0.001367561747 RMS-DP : 0.000027579219 Orbital gradient : 0.000182537075 Orbital Rotation : 0.000549681296 Actual Damping : 0.0000 Int. Num. El. : 112.00003604 (UP= 56.00001802 DN= 56.00001802) Exchange : -71.65695794 Correlation : -4.41494334 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.012 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.015 sec done= 632480 ( 73.9%) skipped= 223095 -> L=1 0: 0.028 sec done= 729309 ( 75.0%) skipped= 242529 -> L=1 1: 0.014 sec done= 216692 ( 75.9%) skipped= 68698 -> L=2 0: 0.009 sec done= 198246 ( 68.3%) skipped= 92128 -> L=2 1: 0.008 sec done= 115287 ( 70.9%) skipped= 47253 -> L=2 2: 0.002 sec done= 17592 ( 68.9%) skipped= 7923 -> 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= 3099662 nskipped1= 539938 nskipped2= 51520 J|ps> ... done ( 0.0 sec) ndone= 3080871 nskipped1= 427657 nskipped2= 62836 J|pp> ... done ( 0.0 sec) ndone= 838420 nskipped1= 73220 nskipped2= 13169 J|ds> ... done ( 0.0 sec) ndone= 597485 nskipped1= 99187 nskipped2= 10553 J|dp> ... done ( 0.0 sec) ndone= 313421 nskipped1= 34547 nskipped2= 4841 J|dd> ... done ( 0.0 sec) ndone= 33131 nskipped1= 4760 nskipped2= 6 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.180 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 ... 0.058 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 8 ! ---------------------------- Total Energy : -655.816508836835 Eh Energy Change : 0.000002201692 Eh MAX-DP : 0.000950716546 RMS-DP : 0.000011840184 Orbital gradient : 0.000451968899 Orbital Rotation : 0.000492014299 Actual Damping : 0.0000 Int. Num. El. : 112.00003603 (UP= 56.00001801 DN= 56.00001801) Exchange : -71.65784462 Correlation : -4.41500711 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.014 sec done= 593393 ( 69.4%) skipped= 262182 -> L=1 0: 0.028 sec done= 695001 ( 71.5%) skipped= 276837 -> L=1 1: 0.013 sec done= 209163 ( 73.3%) skipped= 76227 -> L=2 0: 0.008 sec done= 187581 ( 64.6%) skipped= 102793 -> L=2 1: 0.008 sec done= 111722 ( 68.7%) skipped= 50818 -> L=2 2: 0.002 sec done= 17173 ( 67.3%) skipped= 8342 -> 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= 3015038 nskipped1= 606756 nskipped2= 44376 J|ps> ... done ( 0.0 sec) ndone= 3011635 nskipped1= 480594 nskipped2= 58199 J|pp> ... done ( 0.0 sec) ndone= 825189 nskipped1= 83878 nskipped2= 11903 J|ds> ... done ( 0.0 sec) ndone= 576917 nskipped1= 115586 nskipped2= 10191 J|dp> ... done ( 0.0 sec) ndone= 306805 nskipped1= 39963 nskipped2= 4527 J|dd> ... done ( 0.0 sec) ndone= 32369 nskipped1= 5330 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.268 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 ... 0.061 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 9 ! ---------------------------- Total Energy : -655.816513486652 Eh Energy Change : -0.000004649817 Eh MAX-DP : 0.000319440431 RMS-DP : 0.000006275484 Orbital gradient : 0.000075279618 Orbital Rotation : 0.000144437352 Actual Damping : 0.0000 Int. Num. El. : 112.00003601 (UP= 56.00001801 DN= 56.00001801) Exchange : -71.65776689 Correlation : -4.41499610 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.015 sec done= 595020 ( 69.5%) skipped= 260555 -> L=1 0: 0.029 sec done= 689939 ( 71.0%) skipped= 281899 -> L=1 1: 0.014 sec done= 206085 ( 72.2%) skipped= 79305 -> L=2 0: 0.008 sec done= 186462 ( 64.2%) skipped= 103912 -> L=2 1: 0.008 sec done= 109471 ( 67.4%) skipped= 53069 -> L=2 2: 0.001 sec done= 17203 ( 67.4%) skipped= 8312 -> 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= 2992058 nskipped1= 624927 nskipped2= 42312 J|ps> ... done ( 0.0 sec) ndone= 2995127 nskipped1= 493695 nskipped2= 57280 J|pp> ... done ( 0.0 sec) ndone= 821742 nskipped1= 86717 nskipped2= 11485 J|ds> ... done ( 0.0 sec) ndone= 571755 nskipped1= 119227 nskipped2= 9723 J|dp> ... done ( 0.0 sec) ndone= 305081 nskipped1= 41083 nskipped2= 4341 J|dd> ... done ( 0.0 sec) ndone= 32180 nskipped1= 5468 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.188 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 ... 0.062 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 10 ! ---------------------------- Total Energy : -655.816513269747 Eh Energy Change : 0.000000216905 Eh MAX-DP : 0.000215805224 RMS-DP : 0.000003615229 Orbital gradient : 0.000090747067 Orbital Rotation : 0.000082635239 Actual Damping : 0.0000 Int. Num. El. : 112.00003602 (UP= 56.00001801 DN= 56.00001801) Exchange : -71.65739425 Correlation : -4.41496680 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.015 sec done= 573668 ( 67.1%) skipped= 281907 -> L=1 0: 0.028 sec done= 668173 ( 68.8%) skipped= 303665 -> L=1 1: 0.014 sec done= 200178 ( 70.1%) skipped= 85212 -> L=2 0: 0.009 sec done= 179879 ( 61.9%) skipped= 110495 -> L=2 1: 0.008 sec done= 105573 ( 65.0%) skipped= 56967 -> L=2 2: 0.001 sec done= 17038 ( 66.8%) skipped= 8477 -> 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= 2915469 nskipped1= 675055 nskipped2= 38247 J|ps> ... done ( 0.0 sec) ndone= 2934173 nskipped1= 534053 nskipped2= 53953 J|pp> ... done ( 0.0 sec) ndone= 809506 nskipped1= 95290 nskipped2= 10095 J|ds> ... done ( 0.0 sec) ndone= 548723 nskipped1= 134052 nskipped2= 8574 J|dp> ... done ( 0.0 sec) ndone= 298197 nskipped1= 45636 nskipped2= 3638 J|dd> ... done ( 0.0 sec) ndone= 31449 nskipped1= 5910 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.175 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 ... 0.059 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 11 ! ---------------------------- Total Energy : -655.816513641001 Eh Energy Change : -0.000000371254 Eh MAX-DP : 0.000049180228 RMS-DP : 0.000001256199 Orbital gradient : 0.000011042188 Orbital Rotation : 0.000039327220 Actual Damping : 0.0000 Int. Num. El. : 112.00003601 (UP= 56.00001801 DN= 56.00001801) Exchange : -71.65743975 Correlation : -4.41497785 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.014 sec done= 546586 ( 63.9%) skipped= 308989 -> L=1 0: 0.027 sec done= 634891 ( 65.3%) skipped= 336947 -> L=1 1: 0.013 sec done= 192500 ( 67.5%) skipped= 92890 -> L=2 0: 0.008 sec done= 171276 ( 59.0%) skipped= 119098 -> L=2 1: 0.007 sec done= 97907 ( 60.2%) skipped= 64633 -> L=2 2: 0.002 sec done= 16657 ( 65.3%) skipped= 8858 -> 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= 2784579 nskipped1= 761589 nskipped2= 32629 J|ps> ... done ( 0.0 sec) ndone= 2834668 nskipped1= 605091 nskipped2= 49717 J|pp> ... done ( 0.0 sec) ndone= 787624 nskipped1= 110660 nskipped2= 8201 J|ds> ... done ( 0.0 sec) ndone= 513384 nskipped1= 156067 nskipped2= 6633 J|dp> ... done ( 0.0 sec) ndone= 288480 nskipped1= 51907 nskipped2= 2740 J|dd> ... done ( 0.0 sec) ndone= 30271 nskipped1= 6640 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.177 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 ... 0.058 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 12 ! ---------------------------- Total Energy : -655.816513643314 Eh Energy Change : -0.000000002312 Eh MAX-DP : 0.000030339509 RMS-DP : 0.000000761229 Orbital gradient : 0.000018372760 Orbital Rotation : 0.000031592296 Actual Damping : 0.0000 Int. Num. El. : 112.00003601 (UP= 56.00001801 DN= 56.00001801) Exchange : -71.65766838 Correlation : -4.41498743 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.012 sec done= 529869 ( 61.9%) skipped= 325706 -> L=1 0: 0.026 sec done= 619182 ( 63.7%) skipped= 352656 -> L=1 1: 0.014 sec done= 188005 ( 65.9%) skipped= 97385 -> L=2 0: 0.008 sec done= 166085 ( 57.2%) skipped= 124289 -> L=2 1: 0.008 sec done= 95295 ( 58.6%) skipped= 67245 -> L=2 2: 0.002 sec done= 16127 ( 63.2%) skipped= 9388 -> 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= 2704574 nskipped1= 810933 nskipped2= 30038 J|ps> ... done ( 0.0 sec) ndone= 2762056 nskipped1= 651413 nskipped2= 47229 J|pp> ... done ( 0.0 sec) ndone= 773214 nskipped1= 120036 nskipped2= 6495 J|ds> ... done ( 0.0 sec) ndone= 494523 nskipped1= 167305 nskipped2= 5685 J|dp> ... done ( 0.0 sec) ndone= 283556 nskipped1= 55253 nskipped2= 2270 J|dd> ... done ( 0.0 sec) ndone= 29628 nskipped1= 6997 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.173 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 ... 0.057 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 13 ! ---------------------------- Total Energy : -655.816513652334 Eh Energy Change : -0.000000009020 Eh MAX-DP : 0.000012865479 RMS-DP : 0.000000314884 Orbital gradient : 0.000004565884 Orbital Rotation : 0.000014543960 Actual Damping : 0.0000 Int. Num. El. : 112.00003601 (UP= 56.00001801 DN= 56.00001801) Exchange : -71.65755892 Correlation : -4.41498264 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.013 sec done= 499224 ( 58.3%) skipped= 356351 -> L=1 0: 0.025 sec done= 581798 ( 59.9%) skipped= 390040 -> L=1 1: 0.013 sec done= 177530 ( 62.2%) skipped= 107860 -> L=2 0: 0.007 sec done= 153989 ( 53.0%) skipped= 136385 -> L=2 1: 0.007 sec done= 90914 ( 55.9%) skipped= 71626 -> L=2 2: 0.001 sec done= 15130 ( 59.3%) skipped= 10385 -> 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= 2554494 nskipped1= 905203 nskipped2= 27581 J|ps> ... done ( 0.0 sec) ndone= 2610151 nskipped1= 746512 nskipped2= 41571 J|pp> ... done ( 0.0 sec) ndone= 747316 nskipped1= 136862 nskipped2= 4308 J|ds> ... done ( 0.0 sec) ndone= 467098 nskipped1= 184951 nskipped2= 4444 J|dp> ... done ( 0.0 sec) ndone= 274573 nskipped1= 61412 nskipped2= 1531 J|dd> ... done ( 0.0 sec) ndone= 28697 nskipped1= 7572 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.178 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 ... 0.054 sec (inner= 0.0) --------------------------------------------------------- ---------------------------- ! ITERATION 14 ! ---------------------------- Total Energy : -655.816513646060 Eh Energy Change : 0.000000006274 Eh MAX-DP : 0.000008318663 RMS-DP : 0.000000192967 Orbital gradient : 0.000006304972 Orbital Rotation : 0.000008628948 Actual Damping : 0.0000 Int. Num. El. : 112.00003601 (UP= 56.00001801 DN= 56.00001801) Exchange : -71.65750778 Correlation : -4.41498052 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.013 sec done= 480373 ( 56.1%) skipped= 375202 -> L=1 0: 0.024 sec done= 562361 ( 57.9%) skipped= 409477 -> L=1 1: 0.013 sec done= 172637 ( 60.5%) skipped= 112753 -> L=2 0: 0.007 sec done= 147412 ( 50.8%) skipped= 142962 -> L=2 1: 0.006 sec done= 88676 ( 54.6%) skipped= 73864 -> L=2 2: 0.002 sec done= 14339 ( 56.2%) skipped= 11176 -> 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= 2484682 nskipped1= 950593 nskipped2= 26296 J|ps> ... done ( 0.0 sec) ndone= 2543093 nskipped1= 787217 nskipped2= 39355 J|pp> ... done ( 0.0 sec) ndone= 734906 nskipped1= 145166 nskipped2= 3818 J|ds> ... done ( 0.0 sec) ndone= 457235 nskipped1= 191505 nskipped2= 3930 J|dp> ... done ( 0.0 sec) ndone= 270218 nskipped1= 64422 nskipped2= 1337 J|dd> ... done ( 0.0 sec) ndone= 28364 nskipped1= 7789 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.209 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 ... 0.064 sec (inner= 0.0) --------------------------------------------------------- ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Old exchange energy = -18.058145319 Eh New exchange energy = -18.058165867 Eh Exchange energy change after final integration = -0.000020548 Eh Total energy after final integration = -655.816534199 Eh Final COS-X integration done in = 5.652 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -655.81653420 Eh -17845.67515 eV Components: Nuclear Repulsion : 979.97590781 Eh 26666.50015 eV Electronic Energy : -1635.79244201 Eh -44512.17530 eV One Electron Energy: -2833.99936378 Eh -77117.04324 eV Two Electron Energy: 1198.20692178 Eh 32604.86794 eV Max COSX asymmetry : 0.00000326 Eh 0.00009 eV Virial components: Potential Energy : -1305.46086582 Eh -35523.39613 eV Kinetic Energy : 649.64433162 Eh 17677.72098 eV Virial Ratio : 2.00950089 DFT components: N(Alpha) : 56.000018007298 electrons N(Beta) : 56.000018007298 electrons N(Total) : 112.000036014595 electrons E(X) : -71.657540597427 Eh E(C) : -4.414981884614 Eh E(XC) : -76.072522482040 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.8412e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.8596e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.1532e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.8068e-07 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.en.tmp) **** **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.176803 -521.8273 1 2.0000 -19.118683 -520.2458 2 2.0000 -10.310145 -280.5533 3 2.0000 -10.201303 -277.5916 4 2.0000 -10.190217 -277.2899 5 2.0000 -10.184392 -277.1314 6 2.0000 -10.183212 -277.0993 7 2.0000 -10.182582 -277.0821 8 2.0000 -10.179954 -277.0106 9 2.0000 -10.179424 -276.9962 10 2.0000 -10.178944 -276.9831 11 2.0000 -10.178397 -276.9683 12 2.0000 -10.177415 -276.9415 13 2.0000 -10.169494 -276.7260 14 2.0000 -10.165723 -276.6234 15 2.0000 -1.095607 -29.8130 16 2.0000 -1.002854 -27.2890 17 2.0000 -0.860570 -23.4173 18 2.0000 -0.815420 -22.1887 19 2.0000 -0.789479 -21.4828 20 2.0000 -0.738735 -20.1020 21 2.0000 -0.734639 -19.9905 22 2.0000 -0.676130 -18.3984 23 2.0000 -0.674337 -18.3496 24 2.0000 -0.662630 -18.0311 25 2.0000 -0.608248 -16.5513 26 2.0000 -0.596545 -16.2328 27 2.0000 -0.566946 -15.4274 28 2.0000 -0.552831 -15.0433 29 2.0000 -0.510205 -13.8834 30 2.0000 -0.498907 -13.5759 31 2.0000 -0.473353 -12.8806 32 2.0000 -0.471631 -12.8337 33 2.0000 -0.454425 -12.3655 34 2.0000 -0.447274 -12.1710 35 2.0000 -0.440427 -11.9846 36 2.0000 -0.437573 -11.9070 37 2.0000 -0.427329 -11.6282 38 2.0000 -0.419180 -11.4065 39 2.0000 -0.406945 -11.0735 40 2.0000 -0.403335 -10.9753 41 2.0000 -0.386435 -10.5154 42 2.0000 -0.382784 -10.4161 43 2.0000 -0.376684 -10.2501 44 2.0000 -0.364167 -9.9095 45 2.0000 -0.360839 -9.8189 46 2.0000 -0.358820 -9.7640 47 2.0000 -0.342553 -9.3213 48 2.0000 -0.337671 -9.1885 49 2.0000 -0.327440 -8.9101 50 2.0000 -0.325145 -8.8476 51 2.0000 -0.320257 -8.7146 52 2.0000 -0.318894 -8.6775 53 2.0000 -0.275493 -7.4965 54 2.0000 -0.253962 -6.9107 55 2.0000 -0.237145 -6.4530 56 0.0000 -0.010362 -0.2820 57 0.0000 -0.006707 -0.1825 58 0.0000 0.025984 0.7071 59 0.0000 0.056860 1.5472 60 0.0000 0.059185 1.6105 61 0.0000 0.073080 1.9886 62 0.0000 0.080855 2.2002 63 0.0000 0.088368 2.4046 64 0.0000 0.101113 2.7514 65 0.0000 0.106164 2.8889 66 0.0000 0.119973 3.2646 67 0.0000 0.129484 3.5235 68 0.0000 0.132737 3.6119 69 0.0000 0.135899 3.6980 70 0.0000 0.142281 3.8717 71 0.0000 0.153103 4.1661 72 0.0000 0.158009 4.2996 73 0.0000 0.160679 4.3723 74 0.0000 0.172416 4.6917 75 0.0000 0.176436 4.8011 76 0.0000 0.180482 4.9112 77 0.0000 0.194631 5.2962 78 0.0000 0.197621 5.3775 79 0.0000 0.225166 6.1271 80 0.0000 0.227318 6.1856 81 0.0000 0.239223 6.5096 82 0.0000 0.243967 6.6387 83 0.0000 0.256713 6.9855 84 0.0000 0.269520 7.3340 85 0.0000 0.296472 8.0674 86 0.0000 0.313106 8.5200 87 0.0000 0.323219 8.7952 88 0.0000 0.327453 8.9104 89 0.0000 0.339778 9.2458 90 0.0000 0.350162 9.5284 91 0.0000 0.373497 10.1634 92 0.0000 0.394756 10.7419 93 0.0000 0.399863 10.8808 94 0.0000 0.410282 11.1643 95 0.0000 0.428342 11.6558 96 0.0000 0.434111 11.8128 97 0.0000 0.437085 11.8937 98 0.0000 0.449245 12.2246 99 0.0000 0.458190 12.4680 100 0.0000 0.462992 12.5986 101 0.0000 0.472989 12.8707 102 0.0000 0.492487 13.4013 103 0.0000 0.495687 13.4883 104 0.0000 0.504011 13.7148 105 0.0000 0.524464 14.2714 106 0.0000 0.535444 14.5702 107 0.0000 0.548478 14.9248 108 0.0000 0.550858 14.9896 109 0.0000 0.565081 15.3766 110 0.0000 0.572280 15.5725 111 0.0000 0.584978 15.9181 112 0.0000 0.594120 16.1668 113 0.0000 0.607564 16.5327 114 0.0000 0.608353 16.5541 115 0.0000 0.623085 16.9550 116 0.0000 0.639397 17.3989 117 0.0000 0.645474 17.5642 118 0.0000 0.646631 17.5957 119 0.0000 0.649669 17.6784 120 0.0000 0.654508 17.8101 121 0.0000 0.659343 17.9416 122 0.0000 0.664075 18.0704 123 0.0000 0.666680 18.1413 124 0.0000 0.673246 18.3200 125 0.0000 0.680710 18.5231 126 0.0000 0.682319 18.5668 127 0.0000 0.684190 18.6178 128 0.0000 0.687986 18.7211 129 0.0000 0.694269 18.8920 130 0.0000 0.701723 19.0948 131 0.0000 0.705998 19.2112 132 0.0000 0.713342 19.4110 133 0.0000 0.717517 19.5246 134 0.0000 0.720764 19.6130 135 0.0000 0.726949 19.7813 136 0.0000 0.730479 19.8774 137 0.0000 0.736261 20.0347 138 0.0000 0.738624 20.0990 139 0.0000 0.750172 20.4132 140 0.0000 0.758158 20.6305 141 0.0000 0.760809 20.7027 142 0.0000 0.778097 21.1731 143 0.0000 0.786601 21.4045 144 0.0000 0.801142 21.8002 145 0.0000 0.829211 22.5640 146 0.0000 0.829863 22.5817 147 0.0000 0.860182 23.4067 148 0.0000 0.863816 23.5056 149 0.0000 0.912644 24.8343 150 0.0000 0.917768 24.9737 151 0.0000 0.937081 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-0.125927 0.001475 -0.098240 -0.018610 0.000020 9C 2pz 0.223018 0.237187 -0.067422 -0.875022 -0.337149 0.000662 9C 2px -0.122699 -0.893234 0.086887 -0.361735 -0.309215 -0.098659 9C 2py 0.115046 0.197223 -0.067806 -0.414675 -0.163875 0.029854 9C 1dz2 -0.088946 -0.357722 0.004126 0.272716 0.068608 0.000988 9C 1dxz 0.111191 0.356806 0.002086 0.620824 0.146264 -0.001153 9C 1dyz -0.054320 -0.232149 0.004508 0.129929 0.028539 -0.003803 9C 1dx2y2 0.082992 0.334337 0.002103 -0.173674 -0.052203 -0.003231 9C 1dxy 0.046510 0.138131 0.001888 0.340749 0.081126 0.003231 10C 1s 0.007627 0.007879 -0.024789 0.018429 0.003677 0.004379 10C 2s -0.127182 -0.050052 0.154601 -0.123869 0.074253 0.031238 10C 3s 1.832728 -0.294910 -0.562943 -0.067878 -0.510069 0.162586 10C 1pz 0.195015 -0.080884 -0.117733 0.015188 0.105880 0.061759 10C 1px 0.000869 -0.036019 0.022638 0.164359 0.052243 -0.015508 10C 1py 0.014593 -0.038953 0.053282 0.012409 0.015292 0.022961 10C 2pz 0.051275 -0.009682 0.065726 0.042689 0.268585 -0.093275 10C 2px -0.507714 0.003091 -0.276952 0.215774 0.423290 0.054937 10C 2py 0.273438 -0.054439 -0.024885 0.154007 -0.279740 -0.411769 10C 1dz2 -0.039147 -0.029805 0.054939 0.174558 -0.035781 0.064323 10C 1dxz 0.142455 -0.291898 -0.088147 0.013512 0.118161 0.028810 10C 1dyz 0.282968 -0.087761 -0.159145 0.039829 0.174607 0.133277 10C 1dx2y2 0.073362 -0.033520 0.016611 -0.154233 -0.101329 0.076796 10C 1dxy 0.038391 -0.165933 0.071677 0.059571 0.014746 -0.087457 11C 1s 0.004202 0.001077 0.001958 0.001120 -0.001496 0.001661 11C 2s -0.090047 0.009586 -0.065886 -0.016216 0.045251 -0.010935 11C 3s 0.116750 0.026584 0.324318 0.132998 -0.295752 -0.342100 11C 1pz 0.074415 -0.084907 0.010558 0.004092 0.017784 -0.007942 11C 1px -0.081171 0.043411 -0.013127 0.021639 -0.016846 0.014334 11C 1py -0.012113 -0.022846 0.027877 0.008836 -0.031677 -0.009496 11C 2pz -0.098261 -0.061912 -0.047096 -0.043969 0.008319 0.042657 11C 2px 0.037167 0.033141 0.046102 -0.031427 0.009673 0.043178 11C 2py 0.095576 -0.025164 0.212990 0.016444 -0.127086 -0.122369 11C 1dz2 0.055393 0.008469 -0.024555 -0.036760 0.041206 -0.015248 11C 1dxz -0.130510 0.091184 0.019639 0.001736 -0.044081 -0.009867 11C 1dyz -0.057015 0.120499 -0.053359 0.010659 -0.032784 0.058315 11C 1dx2y2 -0.108107 0.070772 -0.049361 0.008978 0.006745 0.030414 11C 1dxy 0.022031 -0.030766 -0.001615 0.013737 0.040709 -0.037755 12C 1s -0.116523 0.028013 0.058706 -0.031936 0.138733 -0.029691 12C 2s 0.709914 -0.171614 -0.623461 0.252308 -1.034514 0.272785 12C 3s 0.602057 -0.179271 0.086449 0.112033 -0.750935 0.239779 12C 1pz 0.072585 -0.009031 0.482735 -0.144384 0.564340 -0.358235 12C 1px 0.132604 -0.029919 -0.019109 0.033370 -0.133934 0.004329 12C 1py 0.476872 -0.076670 0.398087 -0.011981 0.071372 -0.346191 12C 2pz -0.147351 0.026808 0.966570 -0.148471 0.423718 -0.402261 12C 2px 0.353864 -0.036698 -0.103517 -0.010428 -0.075389 0.015544 12C 2py 1.351974 -0.228904 0.595894 -0.001155 0.038755 -0.160249 12C 1dz2 -0.007395 0.015306 -0.566954 0.013060 -0.037046 0.478774 12C 1dxz -0.284704 0.064453 0.231074 0.035954 -0.080801 -0.123944 12C 1dyz -0.245971 0.072961 0.236998 0.186898 -0.730037 0.164497 12C 1dx2y2 -0.302526 0.114104 -0.283603 -0.082596 0.391637 0.188544 12C 1dxy 0.104462 0.022007 0.068811 -0.010042 -0.003680 -0.116805 13O 1s -0.001641 -0.002597 -0.022595 -0.001400 0.004972 -0.017106 13O 2s -0.004272 -0.026698 -0.375065 0.050537 -0.223879 0.025384 13O 3s 0.040694 0.062360 1.715721 -0.373541 1.566649 -0.854688 13O 1pz -0.012428 -0.003766 0.052384 -0.051606 0.188020 -0.167249 13O 1px 0.007385 0.004335 -0.005979 0.003306 -0.029255 0.017112 13O 1py 0.039804 -0.010323 0.052387 -0.018585 0.068815 -0.089887 13O 2pz 0.124359 0.013800 0.683276 -0.184019 0.852411 -0.337042 13O 2px -0.169835 0.018514 -0.024581 0.052493 -0.147478 0.033966 13O 2py -0.354723 0.067875 0.507911 -0.065184 0.256522 -0.229390 13O 1dz2 0.163964 0.016635 0.172102 -0.200509 0.857413 -0.245268 13O 1dxz -0.279519 0.065723 0.048712 0.069900 -0.291731 0.026270 13O 1dyz -0.263021 0.036468 0.813097 -0.086948 0.318534 -0.397474 13O 1dx2y2 0.253486 -0.048849 -0.344586 -0.008402 0.031671 0.085819 13O 1dxy -0.120374 0.022918 -0.035507 0.030967 -0.083282 0.054975 14O 1s 0.041847 -0.006154 -0.028372 0.000096 0.004057 -0.040137 14O 2s 0.616909 -0.115552 0.078189 0.018787 -0.068391 -0.156174 14O 3s -2.444950 0.491945 -1.345102 -0.033416 0.256506 -0.735811 14O 1pz 0.087763 -0.020758 0.181771 -0.006042 0.016366 0.234622 14O 1px -0.043074 0.009682 -0.035089 0.003050 -0.022586 -0.094009 14O 1py -0.118226 0.017730 0.008792 0.020277 -0.106003 -0.200363 14O 2pz 0.493313 -0.109161 0.231117 -0.080892 0.293712 0.866930 14O 2px 0.116126 -0.041501 -0.002246 0.055358 -0.182664 -0.325931 14O 2py 0.957947 -0.188378 0.205080 0.119675 -0.468353 -0.680516 14O 1dz2 -0.030662 0.016685 -0.007531 0.126692 -0.498240 -0.726838 14O 1dxz 0.199990 -0.029283 0.209125 -0.027405 0.081690 0.435314 14O 1dyz -0.245203 0.057621 0.447480 0.027130 -0.083449 0.786079 14O 1dx2y2 0.690827 -0.123702 0.421771 0.087836 -0.355988 -0.122220 14O 1dxy -0.400969 0.128605 -0.302790 -0.049013 0.189730 -0.143182 15H 1s 0.015942 0.021476 -0.000510 0.001796 -0.003309 -0.001340 15H 2s -0.005787 -0.026087 -0.005670 -0.015300 -0.005664 0.001585 15H 1pz 0.004208 0.005902 -0.000627 0.003246 0.000357 0.000140 15H 1px 0.013708 0.029417 0.000669 0.005555 0.001297 -0.000214 15H 1py 0.002899 0.004956 0.000035 0.004191 0.001075 -0.000321 16H 1s 0.000898 0.005467 0.000387 0.005845 0.001254 0.000777 16H 2s 0.006273 0.014412 0.001552 -0.004998 -0.003126 -0.000354 16H 1pz 0.000997 -0.008144 0.000811 -0.011200 -0.003391 -0.001000 16H 1px -0.004239 -0.005513 0.000163 0.004899 0.002106 0.000633 16H 1py 0.004471 0.016597 0.001275 0.004602 0.002481 0.000124 17H 1s -0.011228 -0.029704 -0.000154 -0.013113 -0.003843 -0.000761 17H 2s -0.002898 -0.006250 0.001695 0.003234 -0.000097 -0.001745 17H 1pz 0.003761 0.009601 0.001007 -0.003349 -0.000419 -0.000133 17H 1px -0.004048 -0.012328 -0.001127 -0.000430 -0.001619 -0.000339 17H 1py 0.012748 0.030181 0.001414 0.014542 0.003455 -0.000220 18H 1s -0.078793 -0.193103 0.002154 -0.014208 -0.000587 -0.000353 18H 2s -0.050782 -0.105695 0.007690 0.020097 0.020732 0.006173 18H 1pz 0.043691 0.114139 0.000141 -0.001895 0.001148 0.001667 18H 1px 0.032556 0.071007 0.006226 0.000476 0.000039 -0.001966 18H 1py 0.041642 0.102028 0.000276 0.016484 0.003290 0.000012 19H 1s 0.020739 0.051721 -0.001965 -0.009056 -0.002904 0.001976 19H 2s 0.003862 0.011825 0.002800 0.005391 0.001874 -0.000948 19H 1pz 0.023898 0.053720 0.000787 -0.002494 -0.001144 0.000326 19H 1px 0.005815 0.009064 -0.001021 -0.001268 -0.001988 -0.000055 19H 1py 0.005534 0.008588 -0.000160 -0.005067 -0.001447 -0.000875 20H 1s -0.024334 -0.043102 -0.001414 0.002122 0.004137 -0.000433 20H 2s -0.014187 -0.028524 -0.004334 -0.000543 0.001451 0.000106 20H 1pz -0.005423 -0.010847 -0.001472 -0.000458 0.000168 0.000583 20H 1px 0.001798 0.003685 -0.000491 0.002698 -0.000117 -0.000386 20H 1py 0.021188 0.040715 0.000215 0.000874 -0.001280 0.000755 21H 1s 0.015425 0.033767 -0.001731 0.003053 -0.001783 0.001717 21H 2s 0.010602 0.032831 -0.010572 0.012320 0.001625 -0.002727 21H 1pz 0.002124 0.007511 -0.000054 -0.006333 -0.001743 0.000409 21H 1px -0.015414 -0.020541 0.000051 -0.002414 0.003922 0.002327 21H 1py 0.008066 0.007193 0.000051 0.003996 -0.002104 -0.000764 22H 1s -0.049053 -0.170431 0.000902 0.057107 0.001311 -0.010011 22H 2s 0.004118 -0.052430 0.004322 0.025873 -0.010503 -0.012768 22H 1pz 0.051775 0.144883 -0.003351 -0.040101 -0.010694 0.000959 22H 1px 0.000006 0.001746 -0.001438 0.019392 0.001608 -0.001812 22H 1py -0.021503 -0.073473 -0.001063 0.017874 0.000668 -0.002484 23H 1s 0.077053 0.237842 0.002593 0.119451 0.035275 0.007475 23H 2s 0.021898 0.056507 0.011408 0.091188 0.020028 0.005449 23H 1pz 0.052994 0.169759 0.005647 0.061929 0.019781 0.001861 23H 1px 0.006741 -0.000341 0.003039 0.045717 0.009800 -0.000802 23H 1py 0.061270 0.186568 0.002256 0.061919 0.015955 0.001729 24H 1s 0.059152 0.079632 -0.007216 -0.557307 -0.133478 0.009940 24H 2s 0.017799 0.041445 -0.019506 -0.270361 -0.073492 0.004003 24H 1pz -0.075945 -0.161902 -0.005927 0.304492 0.066419 -0.004986 24H 1px -0.039717 -0.207853 -0.012237 -0.178696 -0.049061 -0.005471 24H 1py -0.037665 -0.068243 -0.002999 0.165657 0.037296 -0.000575 25H 1s -0.032010 -0.100021 -0.003697 0.561411 0.141390 -0.020949 25H 2s 0.007385 -0.046101 -0.005967 0.272527 0.127750 -0.001528 25H 1pz 0.035849 0.181792 0.000811 -0.298292 -0.069286 0.004657 25H 1px -0.032506 -0.185880 -0.018720 -0.212446 -0.052348 -0.001677 25H 1py 0.024098 0.106409 0.003117 -0.140142 -0.026421 0.003357 26H 1s 0.049188 0.075553 0.019757 0.563202 0.150503 0.001582 26H 2s -0.058282 0.044188 0.115976 0.274517 0.134265 -0.060583 26H 1pz 0.069031 0.163324 0.017162 0.312766 0.068903 -0.010300 26H 1px 0.060849 0.203554 -0.008583 -0.186321 -0.043618 0.003186 26H 1py 0.038874 0.065786 0.018198 0.167839 0.028111 -0.003886 27H 1s -0.029979 -0.096083 -0.014529 -0.560153 -0.147757 -0.000575 27H 2s -0.005189 -0.047970 -0.046246 -0.278054 -0.090243 0.011010 27H 1pz -0.062771 -0.177271 -0.003199 -0.299585 -0.071300 0.001430 27H 1px 0.039939 0.197994 -0.011172 -0.217469 -0.044986 0.007553 27H 1py -0.032554 -0.105761 0.002572 -0.138726 -0.030436 -0.003028 28H 1s -0.305241 0.214953 0.081596 -0.124177 -0.126895 0.031075 28H 2s -0.375584 0.102034 -0.014188 -0.092831 -0.139655 0.033848 28H 1pz 0.223093 -0.191817 0.033472 0.054601 0.128058 0.013518 28H 1px 0.079852 0.021906 -0.036503 0.040220 0.030222 0.031986 28H 1py 0.055594 -0.117472 -0.054847 0.042328 0.065083 0.064941 29H 1s 0.020147 -0.085603 0.009761 -0.000007 0.042104 0.005196 29H 2s 0.000139 -0.055249 0.044957 -0.053291 0.004564 0.010856 29H 1pz 0.030441 -0.071839 0.027240 -0.000447 0.001275 -0.003511 29H 1px -0.023948 -0.030818 0.017319 0.006867 -0.013454 -0.009952 29H 1py 0.048422 -0.044452 0.021372 0.016301 0.018262 -0.017433 30H 1s 0.082493 -0.053240 -0.012735 -0.024667 0.019359 -0.012334 30H 2s -0.007018 -0.015336 -0.024427 -0.018949 0.055933 0.012775 30H 1pz 0.025438 -0.001519 -0.009930 0.011350 -0.009492 0.006745 30H 1px -0.104475 0.047069 -0.023081 0.021935 -0.018478 0.019159 30H 1py 0.013580 0.016490 0.004444 -0.023059 -0.002804 0.006245 31H 1s -0.099651 0.104216 0.005094 0.013421 -0.041900 0.027648 31H 2s 0.038120 0.025407 0.031016 0.010594 -0.006108 0.005998 31H 1pz 0.070795 -0.076350 -0.004736 -0.000673 0.041484 -0.026227 31H 1px -0.030588 0.038121 -0.014080 0.015365 -0.019870 0.018204 31H 1py -0.072237 0.035982 0.009129 0.016884 -0.028900 -0.013276 32H 1s 0.481125 -0.107644 0.645974 -0.091104 0.316321 1.351342 32H 2s -0.103143 0.015664 0.099228 -0.049655 0.190342 0.281785 32H 1pz 0.210713 -0.046038 0.461566 -0.026863 0.090429 0.830089 32H 1px -0.042009 0.011328 -0.126452 0.015559 -0.061540 -0.258547 32H 1py -0.173806 0.043646 -0.132892 0.055417 -0.206317 -0.389151 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.080627 1 C : -0.132539 2 C : 0.055614 3 C : 0.155604 4 C : -0.008600 5 C : -0.007691 6 C : -0.001687 7 C : -0.005555 8 C : 0.000498 9 C : 0.003352 10 C : 0.016675 11 C : 0.093019 12 C : 0.120749 13 O : -0.214422 14 O : -0.173258 15 H : -0.005212 16 H : -0.004226 17 H : 0.000389 18 H : -0.009725 19 H : -0.007433 20 H : -0.001436 21 H : 0.017714 22 H : -0.011775 23 H : -0.022855 24 H : -0.041617 25 H : -0.042908 26 H : -0.019739 27 H : -0.042214 28 H : -0.008349 29 H : 0.023733 30 H : 0.006532 31 H : 0.008272 32 H : 0.178464 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 2.949996 s : 2.949996 pz : 0.986433 p : 2.939859 px : 0.972013 py : 0.981414 dz2 : 0.006527 d : 0.029518 dxz : 0.005986 dyz : 0.004212 dx2y2 : 0.006979 dxy : 0.005815 1 C s : 3.098893 s : 3.098893 pz : 1.017949 p : 2.987742 px : 0.989936 py : 0.979856 dz2 : 0.009210 d : 0.045904 dxz : 0.008510 dyz : 0.009751 dx2y2 : 0.010533 dxy : 0.007900 2 C s : 2.959902 s : 2.959902 pz : 0.969699 p : 2.955108 px : 1.004009 py : 0.981400 dz2 : 0.007483 d : 0.029376 dxz : 0.004684 dyz : 0.006411 dx2y2 : 0.008062 dxy : 0.002735 3 C s : 2.928911 s : 2.928911 pz : 0.942941 p : 2.879438 px : 0.952956 py : 0.983541 dz2 : 0.006690 d : 0.036046 dxz : 0.005763 dyz : 0.007116 dx2y2 : 0.009389 dxy : 0.007088 4 C s : 3.058860 s : 3.058860 pz : 0.976453 p : 2.905644 px : 0.976123 py : 0.953069 dz2 : 0.009795 d : 0.044095 dxz : 0.012887 dyz : 0.005944 dx2y2 : 0.007686 dxy : 0.007783 5 C s : 3.219431 s : 3.219431 pz : 0.887822 p : 2.752603 px : 0.902413 py : 0.962368 dz2 : 0.006978 d : 0.035657 dxz : 0.011200 dyz : 0.004187 dx2y2 : 0.006139 dxy : 0.007153 6 C s : 3.221182 s : 3.221182 pz : 0.884201 p : 2.744381 px : 0.885751 py : 0.974429 dz2 : 0.007035 d : 0.036123 dxz : 0.011562 dyz : 0.004097 dx2y2 : 0.006223 dxy : 0.007206 7 C s : 3.044554 s : 3.044554 pz : 0.993118 p : 2.917425 px : 0.940862 py : 0.983445 dz2 : 0.010077 d : 0.043577 dxz : 0.012097 dyz : 0.006090 dx2y2 : 0.007999 dxy : 0.007314 8 C s : 3.228319 s : 3.228319 pz : 0.894270 p : 2.735617 px : 0.889120 py : 0.952227 dz2 : 0.006906 d : 0.035566 dxz : 0.011275 dyz : 0.004121 dx2y2 : 0.005978 dxy : 0.007285 9 C s : 3.219043 s : 3.219043 pz : 0.887725 p : 2.741722 px : 0.883260 py : 0.970738 dz2 : 0.007050 d : 0.035883 dxz : 0.011530 dyz : 0.004078 dx2y2 : 0.006207 dxy : 0.007018 10 C s : 3.027987 s : 3.027987 pz : 0.936910 p : 2.913419 px : 0.986310 py : 0.990200 dz2 : 0.006971 d : 0.041919 dxz : 0.006751 dyz : 0.010196 dx2y2 : 0.009600 dxy : 0.008401 11 C s : 2.952053 s : 2.952053 pz : 1.005922 p : 2.925842 px : 0.977251 py : 0.942670 dz2 : 0.005921 d : 0.029086 dxz : 0.003196 dyz : 0.007411 dx2y2 : 0.008576 dxy : 0.003982 12 C s : 3.061814 s : 3.061814 pz : 1.019569 p : 2.681648 px : 0.817645 py : 0.844435 dz2 : 0.036926 d : 0.135788 dxz : 0.020671 dyz : 0.036255 dx2y2 : 0.022297 dxy : 0.019639 13 O s : 3.722977 s : 3.722977 pz : 1.391638 p : 4.472676 px : 1.427260 py : 1.653778 dz2 : 0.006354 d : 0.018769 dxz : 0.004666 dyz : 0.005558 dx2y2 : 0.000931 dxy : 0.001260 14 O s : 3.667582 s : 3.667582 pz : 1.472072 p : 4.492300 px : 1.719818 py : 1.300410 dz2 : 0.003714 d : 0.013376 dxz : 0.001436 dyz : 0.003418 dx2y2 : 0.002804 dxy : 0.002004 15 H s : 0.981298 s : 0.981298 pz : 0.008915 p : 0.023913 px : 0.006503 py : 0.008496 16 H s : 0.980476 s : 0.980476 pz : 0.012893 p : 0.023751 px : 0.005053 py : 0.005805 17 H s : 0.975918 s : 0.975918 pz : 0.005550 p : 0.023693 px : 0.005064 py : 0.013079 18 H s : 0.988437 s : 0.988437 pz : 0.008074 p : 0.021289 px : 0.005807 py : 0.007407 19 H s : 0.983624 s : 0.983624 pz : 0.008901 p : 0.023809 px : 0.006866 py : 0.008041 20 H s : 0.977723 s : 0.977723 pz : 0.004675 p : 0.023714 px : 0.005820 py : 0.013219 21 H s : 0.958098 s : 0.958098 pz : 0.004441 p : 0.024188 px : 0.014381 py : 0.005365 22 H s : 0.988810 s : 0.988810 pz : 0.012252 p : 0.022965 px : 0.005437 py : 0.005277 23 H s : 1.000143 s : 1.000143 pz : 0.009046 p : 0.022712 px : 0.005740 py : 0.007926 24 H s : 1.018235 s : 1.018235 pz : 0.010746 p : 0.023382 px : 0.005859 py : 0.006777 25 H s : 1.019499 s : 1.019499 pz : 0.010511 p : 0.023408 px : 0.006790 py : 0.006107 26 H s : 0.995813 s : 0.995813 pz : 0.011170 p : 0.023926 px : 0.006240 py : 0.006517 27 H s : 1.018847 s : 1.018847 pz : 0.010512 p : 0.023367 px : 0.006780 py : 0.006074 28 H s : 0.986737 s : 0.986737 pz : 0.010114 p : 0.021612 px : 0.005232 py : 0.006266 29 H s : 0.952005 s : 0.952005 pz : 0.012227 p : 0.024262 px : 0.005842 py : 0.006194 30 H s : 0.969675 s : 0.969675 pz : 0.005428 p : 0.023793 px : 0.014119 py : 0.004246 31 H s : 0.967982 s : 0.967982 pz : 0.010825 p : 0.023746 px : 0.006671 py : 0.006250 32 H s : 0.755927 s : 0.755927 pz : 0.030107 p : 0.065609 px : 0.017344 py : 0.018159 ------------------------ MULLIKEN OVERLAP CHARGES ------------------------ B( 0-C , 1-C ) : 0.8429 B( 0-C , 2-C ) : -0.1034 B( 0-C , 3-C ) : -0.0967 B( 0-C , 15-H ) : 0.7636 B( 0-C , 16-H ) : 0.7421 B( 0-C , 17-H ) : 0.7488 B( 1-C , 2-C ) : 0.8263 B( 1-C , 3-C ) : 0.8308 B( 1-C , 4-C ) : -0.1080 B( 1-C , 18-H ) : 0.7094 B( 1-C , 19-H ) : -0.0584 B( 2-C , 3-C ) : -0.1225 B( 2-C , 18-H ) : -0.0647 B( 2-C , 19-H ) : 0.7647 B( 2-C , 20-H ) : 0.7370 B( 2-C , 21-H ) : 0.7611 B( 3-C , 4-C ) : 0.7480 B( 3-C , 5-C ) : -0.1858 B( 3-C , 9-C ) : -0.1720 B( 3-C , 18-H ) : -0.0574 B( 3-C , 22-H ) : 0.6657 B( 3-C , 23-H ) : 0.6869 B( 4-C , 5-C ) : 0.4053 B( 4-C , 6-C ) : 0.2761 B( 4-C , 7-C ) : -0.4119 B( 4-C , 8-C ) : 0.2704 B( 4-C , 9-C ) : 0.4164 B( 4-C , 24-H ) : -0.1794 B( 4-C , 27-H ) : -0.1795 B( 5-C , 6-C ) : 0.4678 B( 5-C , 7-C ) : 0.2591 B( 5-C , 8-C ) : -0.2952 B( 5-C , 9-C ) : 0.1554 B( 5-C , 24-H ) : 0.8933 B( 5-C , 25-H ) : -0.1591 B( 6-C , 7-C ) : 0.4730 B( 6-C , 8-C ) : 0.1455 B( 6-C , 9-C ) : -0.3108 B( 6-C , 10-C ) : -0.1592 B( 6-C , 24-H ) : -0.1563 B( 6-C , 25-H ) : 0.9012 B( 7-C , 8-C ) : 0.2675 B( 7-C , 9-C ) : 0.2564 B( 7-C , 10-C ) : 0.7303 B( 7-C , 11-C ) : -0.0807 B( 7-C , 25-H ) : -0.1743 B( 7-C , 26-H ) : -0.1757 B( 8-C , 9-C ) : 0.4389 B( 8-C , 10-C ) : -0.2311 B( 8-C , 26-H ) : 0.8999 B( 8-C , 27-H ) : -0.1596 B( 9-C , 26-H ) : -0.1441 B( 9-C , 27-H ) : 0.9048 B( 10-C , 11-C ) : 0.7311 B( 10-C , 12-C ) : 0.3862 B( 10-C , 13-O ) : -0.2187 B( 10-C , 14-O ) : -0.2615 B( 10-C , 28-H ) : 0.6152 B( 11-C , 12-C ) : -0.0554 B( 11-C , 29-H ) : 0.7641 B( 11-C , 30-H ) : 0.7520 B( 11-C , 31-H ) : 0.7555 B( 12-C , 13-O ) : 1.4008 B( 12-C , 14-O ) : 0.8535 B( 13-O , 14-O ) : -0.1676 B( 14-O , 32-H ) : 0.6032 B( 15-H , 17-H ) : -0.0507 B( 22-H , 23-H ) : -0.0648 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.043579 1 C : -0.029662 2 C : -0.045197 3 C : -0.014406 4 C : -0.018911 5 C : -0.023510 6 C : -0.021894 7 C : -0.020577 8 C : -0.017861 9 C : -0.023154 10 C : -0.046480 11 C : -0.029354 12 C : 0.083967 13 O : -0.180854 14 O : -0.034185 15 H : 0.018075 16 H : 0.017625 17 H : 0.019502 18 H : 0.016512 19 H : 0.016621 20 H : 0.019171 21 H : 0.022608 22 H : 0.023957 23 H : 0.019815 24 H : 0.020537 25 H : 0.021886 26 H : 0.026274 27 H : 0.021429 28 H : 0.031754 29 H : 0.027238 30 H : 0.023411 31 H : 0.025112 32 H : 0.094128 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.832393 s : 2.832393 pz : 1.057099 p : 3.136470 px : 1.020958 py : 1.058414 dz2 : 0.017261 d : 0.074715 dxz : 0.013921 dyz : 0.010679 dx2y2 : 0.019297 dxy : 0.013556 1 C s : 2.840370 s : 2.840370 pz : 1.038730 p : 3.082571 px : 1.024874 py : 1.018967 dz2 : 0.022997 d : 0.106721 dxz : 0.018052 dyz : 0.021886 dx2y2 : 0.026364 dxy : 0.017422 2 C s : 2.831072 s : 2.831072 pz : 1.024483 p : 3.139715 px : 1.060694 py : 1.054537 dz2 : 0.019250 d : 0.074410 dxz : 0.011753 dyz : 0.015974 dx2y2 : 0.020643 dxy : 0.006791 3 C s : 2.829825 s : 2.829825 pz : 1.049473 p : 3.093268 px : 1.011899 py : 1.031896 dz2 : 0.017804 d : 0.091313 dxz : 0.014408 dyz : 0.017288 dx2y2 : 0.024988 dxy : 0.016824 4 C s : 2.848540 s : 2.848540 pz : 1.053962 p : 3.059443 px : 1.038014 py : 0.967468 dz2 : 0.025642 d : 0.110928 dxz : 0.033370 dyz : 0.015418 dx2y2 : 0.018983 dxy : 0.017515 5 C s : 2.850637 s : 2.850637 pz : 1.029023 p : 3.078785 px : 1.057421 py : 0.992341 dz2 : 0.018445 d : 0.094088 dxz : 0.031104 dyz : 0.009988 dx2y2 : 0.017515 dxy : 0.017036 6 C s : 2.851629 s : 2.851629 pz : 1.026080 p : 3.075226 px : 1.057778 py : 0.991368 dz2 : 0.018468 d : 0.095039 dxz : 0.031811 dyz : 0.009971 dx2y2 : 0.017329 dxy : 0.017460 7 C s : 2.846513 s : 2.846513 pz : 1.062075 p : 3.063156 px : 1.010023 py : 0.991058 dz2 : 0.026313 d : 0.110909 dxz : 0.032486 dyz : 0.015634 dx2y2 : 0.019893 dxy : 0.016582 8 C s : 2.850452 s : 2.850452 pz : 1.030859 p : 3.073607 px : 1.059236 py : 0.983512 dz2 : 0.018223 d : 0.093802 dxz : 0.031285 dyz : 0.009876 dx2y2 : 0.017146 dxy : 0.017271 9 C s : 2.851988 s : 2.851988 pz : 1.026972 p : 3.076439 px : 1.056885 py : 0.992583 dz2 : 0.018573 d : 0.094726 dxz : 0.031863 dyz : 0.009926 dx2y2 : 0.017304 dxy : 0.017061 10 C s : 2.840186 s : 2.840186 pz : 1.027330 p : 3.102278 px : 1.031606 py : 1.043342 dz2 : 0.019905 d : 0.104016 dxz : 0.016356 dyz : 0.024764 dx2y2 : 0.024819 dxy : 0.018172 11 C s : 2.829942 s : 2.829942 pz : 1.068915 p : 3.125841 px : 1.055033 py : 1.001894 dz2 : 0.015499 d : 0.073570 dxz : 0.007983 dyz : 0.017388 dx2y2 : 0.022676 dxy : 0.010025 12 C s : 2.846920 s : 2.846920 pz : 1.056627 p : 2.771542 px : 0.802397 py : 0.912518 dz2 : 0.084064 d : 0.297570 dxz : 0.040240 dyz : 0.085272 dx2y2 : 0.049097 dxy : 0.038898 13 O s : 3.538938 s : 3.538938 pz : 1.503683 p : 4.609695 px : 1.425511 py : 1.680501 dz2 : 0.012166 d : 0.032221 dxz : 0.005979 dyz : 0.010844 dx2y2 : 0.001624 dxy : 0.001608 14 O s : 3.420397 s : 3.420397 pz : 1.540542 p : 4.586553 px : 1.685765 py : 1.360246 dz2 : 0.007190 d : 0.027234 dxz : 0.002084 dyz : 0.007482 dx2y2 : 0.006791 dxy : 0.003687 15 H s : 0.915740 s : 0.915740 pz : 0.023777 p : 0.066185 px : 0.019735 py : 0.022674 16 H s : 0.916372 s : 0.916372 pz : 0.035986 p : 0.066003 px : 0.015803 py : 0.014214 17 H s : 0.914266 s : 0.914266 pz : 0.013577 p : 0.066232 px : 0.016063 py : 0.036592 18 H s : 0.917093 s : 0.917093 pz : 0.024714 p : 0.066395 px : 0.018497 py : 0.023184 19 H s : 0.917153 s : 0.917153 pz : 0.026473 p : 0.066226 px : 0.018084 py : 0.021669 20 H s : 0.914639 s : 0.914639 pz : 0.014287 p : 0.066191 px : 0.014888 py : 0.037015 21 H s : 0.909353 s : 0.909353 pz : 0.013841 p : 0.068039 px : 0.041068 py : 0.013130 22 H s : 0.909476 s : 0.909476 pz : 0.034817 p : 0.066567 px : 0.016142 py : 0.015608 23 H s : 0.913961 s : 0.913961 pz : 0.025246 p : 0.066225 px : 0.017166 py : 0.023812 24 H s : 0.910505 s : 0.910505 pz : 0.031137 p : 0.068959 px : 0.017739 py : 0.020083 25 H s : 0.909379 s : 0.909379 pz : 0.030281 p : 0.068735 px : 0.020165 py : 0.018288 26 H s : 0.902288 s : 0.902288 pz : 0.032407 p : 0.071438 px : 0.019230 py : 0.019801 27 H s : 0.909720 s : 0.909720 pz : 0.030459 p : 0.068852 px : 0.020081 py : 0.018312 28 H s : 0.899703 s : 0.899703 pz : 0.031492 p : 0.068544 px : 0.016936 py : 0.020116 29 H s : 0.904550 s : 0.904550 pz : 0.034217 p : 0.068212 px : 0.014770 py : 0.019225 30 H s : 0.910356 s : 0.910356 pz : 0.012824 p : 0.066232 px : 0.040194 py : 0.013215 31 H s : 0.908502 s : 0.908502 pz : 0.029807 p : 0.066386 px : 0.017451 py : 0.019128 32 H s : 0.733157 s : 0.733157 pz : 0.083044 p : 0.172715 px : 0.047359 py : 0.042312 --------------------------------- LOEWDIN BOND ORDERS (THRESH 0.050000) --------------------------------- B( 0-C , 1-C ) : 1.0357 B( 0-C , 2-C ) : 0.0519 B( 0-C , 3-C ) : 0.0531 B( 0-C , 15-H ) : 0.9586 B( 0-C , 16-H ) : 0.9584 B( 0-C , 17-H ) : 0.9573 B( 1-C , 2-C ) : 1.0360 B( 1-C , 3-C ) : 0.9982 B( 1-C , 4-C ) : 0.0547 B( 1-C , 18-H ) : 0.9154 B( 2-C , 19-H ) : 0.9586 B( 2-C , 20-H ) : 0.9576 B( 2-C , 21-H ) : 0.9538 B( 3-C , 4-C ) : 1.0243 B( 3-C , 5-C ) : 0.0703 B( 3-C , 9-C ) : 0.0731 B( 3-C , 22-H ) : 0.9241 B( 3-C , 23-H ) : 0.9278 B( 4-C , 5-C ) : 1.4129 B( 4-C , 6-C ) : 0.0855 B( 4-C , 7-C ) : 0.1034 B( 4-C , 8-C ) : 0.0863 B( 4-C , 9-C ) : 1.4133 B( 4-C , 24-H ) : 0.0572 B( 4-C , 27-H ) : 0.0572 B( 5-C , 6-C ) : 1.4707 B( 5-C , 7-C ) : 0.0867 B( 5-C , 8-C ) : 0.1117 B( 5-C , 9-C ) : 0.0834 B( 5-C , 24-H ) : 0.9280 B( 5-C , 25-H ) : 0.0601 B( 6-C , 7-C ) : 1.4167 B( 6-C , 8-C ) : 0.0828 B( 6-C , 9-C ) : 0.1088 B( 6-C , 10-C ) : 0.0724 B( 6-C , 24-H ) : 0.0603 B( 6-C , 25-H ) : 0.9273 B( 7-C , 8-C ) : 1.4086 B( 7-C , 9-C ) : 0.0860 B( 7-C , 10-C ) : 0.9874 B( 7-C , 11-C ) : 0.0538 B( 7-C , 12-C ) : 0.0724 B( 7-C , 25-H ) : 0.0569 B( 7-C , 26-H ) : 0.0580 B( 8-C , 9-C ) : 1.4698 B( 8-C , 10-C ) : 0.0654 B( 8-C , 26-H ) : 0.9229 B( 8-C , 27-H ) : 0.0601 B( 9-C , 26-H ) : 0.0603 B( 9-C , 27-H ) : 0.9277 B( 10-C , 11-C ) : 1.0205 B( 10-C , 12-C ) : 0.9883 B( 10-C , 13-O ) : 0.0853 B( 10-C , 14-O ) : 0.0671 B( 10-C , 28-H ) : 0.9055 B( 11-C , 12-C ) : 0.0568 B( 11-C , 29-H ) : 0.9547 B( 11-C , 30-H ) : 0.9573 B( 11-C , 31-H ) : 0.9560 B( 12-C , 13-O ) : 2.2358 B( 12-C , 14-O ) : 1.3882 B( 12-C , 32-H ) : 0.0746 B( 13-O , 14-O ) : 0.1846 B( 14-O , 32-H ) : 1.0795 ------------------------------------------ LOEWDIN REDUCED ORBITAL POPULATIONS PER MO ------------------------------------------- THRESHOLD FOR PRINTING IS 0.1% 0 1 2 3 4 5 -19.17680 -19.11868 -10.31015 -10.20130 -10.19022 -10.18439 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 3 C px 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 99.0 5 C s 0.0 0.0 0.0 0.0 0.0 0.3 7 C s 0.0 0.0 0.0 0.0 99.4 0.0 7 C px 0.0 0.0 0.0 0.1 0.0 0.0 9 C s 0.0 0.0 0.0 0.0 0.0 0.2 10 C s 0.0 0.0 0.0 99.5 0.0 0.0 10 C px 0.0 0.0 0.0 0.0 0.1 0.0 12 C s 0.0 0.0 99.3 0.0 0.0 0.0 13 O s 0.0 99.9 0.0 0.0 0.0 0.0 13 O pz 0.0 0.0 0.2 0.0 0.0 0.0 14 O s 99.8 0.0 0.0 0.0 0.0 0.0 14 O py 0.0 0.0 0.1 0.0 0.0 0.0 6 7 8 9 10 11 -10.18321 -10.18258 -10.17995 -10.17942 -10.17894 -10.17840 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C px 0.1 0.0 0.0 0.0 0.0 0.0 1 C s 99.5 0.0 0.0 0.0 0.0 0.0 3 C s 0.0 0.0 0.0 0.0 0.0 99.4 4 C s 0.0 0.0 0.2 0.2 0.0 0.0 4 C px 0.0 0.0 0.0 0.0 0.0 0.1 5 C s 0.0 0.7 98.5 0.1 0.0 0.0 5 C px 0.0 0.1 0.0 0.0 0.0 0.0 6 C s 0.0 98.7 0.7 0.0 0.0 0.0 6 C px 0.0 0.0 0.1 0.0 0.0 0.0 8 C s 0.0 0.0 0.1 24.5 74.8 0.0 8 C px 0.0 0.0 0.0 0.1 0.0 0.0 9 C s 0.0 0.0 0.0 74.7 24.6 0.0 9 C px 0.0 0.0 0.0 0.0 0.1 0.0 12 13 14 15 16 17 -10.17741 -10.16949 -10.16572 -1.09561 -1.00285 -0.86057 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 99.5 0.0 0.0 0.0 0.1 1 C s 0.0 0.0 0.0 0.0 0.0 0.9 1 C px 0.0 0.1 0.0 0.0 0.0 0.1 1 C py 0.0 0.0 0.0 0.0 0.0 0.2 2 C s 0.0 0.0 99.5 0.0 0.0 0.2 3 C s 0.0 0.0 0.0 0.0 0.0 2.6 3 C px 0.0 0.0 0.0 0.0 0.0 1.0 4 C s 0.0 0.0 0.0 0.0 0.0 11.3 4 C px 0.0 0.0 0.0 0.0 0.0 1.0 5 C s 0.0 0.0 0.0 0.0 0.0 9.5 5 C pz 0.0 0.0 0.0 0.0 0.0 1.5 5 C px 0.0 0.0 0.0 0.0 0.0 0.4 5 C py 0.0 0.0 0.0 0.0 0.0 0.4 6 C s 0.0 0.0 0.0 0.0 0.0 10.3 6 C pz 0.0 0.0 0.0 0.0 0.0 1.6 6 C px 0.0 0.0 0.0 0.0 0.0 0.3 6 C py 0.0 0.0 0.0 0.0 0.0 0.4 7 C s 0.0 0.0 0.0 0.1 0.0 13.9 7 C px 0.0 0.0 0.0 0.1 0.0 0.7 8 C s 0.0 0.0 0.0 0.0 0.0 10.2 8 C pz 0.0 0.0 0.0 0.0 0.0 1.7 8 C px 0.0 0.0 0.0 0.0 0.0 0.2 8 C 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 9.3 9 C pz 0.0 0.0 0.0 0.0 0.0 1.4 9 C px 0.0 0.0 0.0 0.0 0.0 0.5 9 C py 0.0 0.0 0.0 0.0 0.0 0.3 10 C s 0.0 0.0 0.0 1.1 0.1 4.3 10 C pz 0.0 0.0 0.0 1.3 0.3 0.0 10 C px 0.0 0.0 0.0 0.2 0.0 1.3 10 C py 0.1 0.0 0.0 0.5 0.1 0.0 11 C s 99.5 0.0 0.0 0.1 0.0 0.8 11 C px 0.0 0.0 0.0 0.0 0.0 0.1 11 C py 0.0 0.0 0.0 0.1 0.0 0.4 12 C s 0.0 0.0 0.0 20.9 2.9 0.2 12 C pz 0.0 0.0 0.0 2.0 11.4 1.0 12 C px 0.0 0.0 0.0 0.4 0.0 0.3 12 C py 0.0 0.0 0.0 2.6 14.3 0.2 12 C dz2 0.0 0.0 0.0 0.0 1.4 0.0 12 C dyz 0.0 0.0 0.0 0.4 0.4 0.0 12 C dx2y2 0.0 0.0 0.0 0.7 0.2 0.0 12 C dxy 0.0 0.0 0.0 0.1 0.1 0.0 13 O s 0.0 0.0 0.0 16.4 37.0 0.2 13 O pz 0.0 0.0 0.0 2.4 3.0 0.0 13 O py 0.0 0.0 0.0 1.1 0.4 0.0 13 O dz2 0.0 0.0 0.0 0.0 0.1 0.0 14 O s 0.0 0.0 0.0 35.9 21.8 0.1 14 O pz 0.0 0.0 0.0 1.1 0.2 0.0 14 O py 0.0 0.0 0.0 2.1 0.2 0.0 18 H s 0.0 0.0 0.0 0.0 0.0 0.2 22 H s 0.0 0.0 0.0 0.0 0.0 0.5 23 H s 0.0 0.0 0.0 0.0 0.0 0.5 24 H s 0.0 0.0 0.0 0.0 0.0 1.4 25 H s 0.0 0.0 0.0 0.0 0.0 1.5 26 H s 0.0 0.0 0.0 0.0 0.0 1.5 27 H s 0.0 0.0 0.0 0.0 0.0 1.3 28 H s 0.0 0.0 0.0 0.2 0.0 0.8 29 H s 0.1 0.0 0.0 0.0 0.0 0.2 30 H s 0.1 0.0 0.0 0.0 0.0 0.1 31 H s 0.1 0.0 0.0 0.0 0.0 0.2 32 H s 0.0 0.0 0.0 7.9 4.3 0.1 32 H pz 0.0 0.0 0.0 1.3 0.9 0.0 32 H px 0.0 0.0 0.0 0.2 0.1 0.0 32 H py 0.0 0.0 0.0 0.6 0.3 0.0 18 19 20 21 22 23 -0.81542 -0.78948 -0.73874 -0.73464 -0.67613 -0.67434 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 3.4 5.9 0.4 4.5 0.1 18.1 0 C pz 0.0 0.0 0.0 0.0 0.1 0.2 0 C px 1.3 1.5 0.0 0.2 0.0 0.3 0 C py 0.0 0.0 0.0 0.0 0.1 0.0 1 C s 11.0 12.3 0.2 2.4 0.0 0.0 1 C pz 0.1 0.2 0.0 0.5 1.7 5.4 1 C px 0.0 0.3 0.1 1.3 0.0 8.0 1 C py 0.6 0.0 0.1 1.4 2.5 0.2 1 C dz2 0.0 0.0 0.0 0.0 0.1 0.2 2 C s 3.6 5.2 0.1 2.9 5.1 19.0 2 C pz 1.1 1.2 0.0 0.2 0.0 0.2 2 C px 0.1 0.2 0.0 0.2 0.0 0.3 2 C py 0.2 0.1 0.0 0.0 0.1 0.0 3 C s 10.4 2.5 0.3 3.9 6.6 0.0 3 C pz 0.1 0.1 0.1 0.1 0.1 0.3 3 C px 0.3 1.1 0.2 2.4 0.1 0.4 3 C py 0.9 1.6 0.2 0.7 0.1 0.0 4 C s 7.2 1.7 0.8 8.9 0.0 0.0 4 C pz 0.0 0.0 6.6 0.7 0.0 0.1 4 C px 1.1 2.8 0.1 0.9 4.1 0.1 4 C py 0.1 0.1 1.8 0.1 0.0 0.0 4 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 5 C s 1.2 3.1 10.7 3.1 1.5 0.1 5 C pz 0.5 0.3 0.6 0.4 0.0 0.0 5 C px 1.3 0.1 3.6 2.7 0.1 0.0 5 C py 0.1 0.1 0.1 0.1 0.0 0.0 5 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 6 C s 0.7 1.0 16.9 1.0 0.0 0.0 6 C pz 0.4 0.0 0.2 0.9 0.3 0.0 6 C px 1.3 1.5 1.0 1.3 1.8 0.1 6 C py 0.2 0.0 0.1 0.3 0.1 0.0 6 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 7 C s 6.4 0.4 0.5 5.2 2.4 0.1 7 C pz 0.0 0.0 7.2 0.4 0.1 0.0 7 C px 1.4 4.9 0.1 3.1 0.5 0.1 7 C py 0.0 0.1 2.0 0.0 0.2 0.1 7 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 8 C s 0.9 0.7 9.4 8.3 0.0 0.0 8 C pz 0.4 0.0 0.5 0.4 0.2 0.0 8 C px 1.5 1.5 2.5 0.2 1.3 0.1 8 C py 0.1 0.0 0.1 0.1 0.1 0.0 8 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 9 C s 1.1 2.8 14.5 0.1 0.9 0.0 9 C pz 0.5 0.3 0.1 0.9 0.0 0.0 9 C px 1.2 0.1 0.6 5.0 0.1 0.1 9 C py 0.2 0.1 0.0 0.4 0.0 0.0 9 C dx2y2 0.0 0.0 0.1 0.1 0.0 0.0 10 C s 10.1 11.1 0.1 3.2 0.3 0.1 10 C pz 0.1 0.1 0.2 0.0 0.5 0.1 10 C px 0.3 0.1 0.2 2.5 1.4 0.1 10 C py 0.1 0.2 0.2 0.5 8.0 0.9 10 C dx2y2 0.0 0.0 0.0 0.1 0.1 0.0 11 C s 3.4 5.5 0.4 5.5 16.4 1.6 11 C px 0.2 0.1 0.0 0.0 0.1 0.0 11 C py 1.1 1.2 0.0 0.4 0.4 0.0 12 C s 0.8 1.2 0.0 0.7 1.9 0.3 12 C pz 2.9 3.8 0.1 1.6 1.5 0.2 12 C px 0.5 0.4 0.0 0.0 0.5 0.0 12 C py 0.5 0.6 0.0 0.2 0.2 0.0 13 O s 0.5 0.6 0.0 0.2 0.2 0.0 13 O pz 0.0 0.1 0.0 0.1 0.1 0.0 14 O s 0.1 0.2 0.0 0.1 0.3 0.0 14 O pz 0.2 0.3 0.0 0.2 1.2 0.2 14 O px 0.1 0.1 0.0 0.0 0.6 0.1 14 O py 0.2 0.4 0.0 0.4 3.7 0.6 15 H s 0.7 1.3 0.1 1.1 0.0 5.6 15 H pz 0.0 0.0 0.0 0.0 0.0 0.3 15 H px 0.0 0.0 0.0 0.0 0.0 0.1 15 H py 0.0 0.0 0.0 0.0 0.0 0.2 16 H s 0.7 1.2 0.1 1.0 0.0 6.7 16 H pz 0.1 0.1 0.0 0.1 0.0 0.6 17 H s 0.6 1.3 0.1 1.3 0.1 5.4 17 H py 0.1 0.1 0.0 0.1 0.0 0.5 18 H s 2.2 2.4 0.1 0.4 0.0 0.0 18 H pz 0.1 0.1 0.0 0.0 0.0 0.0 19 H s 0.8 1.2 0.0 0.7 1.5 5.7 19 H pz 0.0 0.1 0.0 0.0 0.1 0.3 19 H px 0.0 0.0 0.0 0.0 0.0 0.1 19 H py 0.0 0.0 0.0 0.0 0.1 0.2 20 H s 0.7 1.1 0.0 0.9 1.9 5.7 20 H py 0.1 0.1 0.0 0.1 0.2 0.5 21 H s 0.8 1.0 0.0 0.5 1.5 6.8 21 H px 0.1 0.1 0.0 0.1 0.2 0.7 22 H s 2.1 0.5 0.0 1.0 2.3 0.1 22 H pz 0.2 0.0 0.0 0.1 0.2 0.0 23 H s 2.2 0.6 0.2 0.8 2.0 0.0 23 H pz 0.1 0.0 0.0 0.0 0.1 0.0 24 H s 0.3 0.4 2.6 1.0 0.3 0.0 24 H pz 0.0 0.0 0.1 0.1 0.0 0.0 24 H px 0.0 0.0 0.1 0.0 0.0 0.0 25 H s 0.2 0.1 4.2 0.1 0.0 0.0 25 H pz 0.0 0.0 0.2 0.0 0.0 0.0 25 H px 0.0 0.0 0.2 0.0 0.0 0.0 26 H s 0.2 0.0 2.4 1.7 0.0 0.0 26 H pz 0.0 0.0 0.1 0.1 0.0 0.0 27 H s 0.2 0.4 3.7 0.0 0.2 0.0 27 H pz 0.0 0.0 0.2 0.0 0.0 0.0 27 H px 0.0 0.0 0.1 0.0 0.0 0.0 28 H s 2.0 2.3 0.0 0.9 0.2 0.0 28 H pz 0.1 0.2 0.0 0.1 0.0 0.0 29 H s 0.7 1.2 0.2 1.2 5.2 0.5 29 H pz 0.0 0.1 0.0 0.1 0.4 0.0 29 H py 0.0 0.0 0.0 0.0 0.1 0.0 30 H s 0.6 1.2 0.1 1.6 5.6 0.5 30 H px 0.1 0.1 0.0 0.2 0.6 0.1 31 H s 0.7 1.2 0.1 1.3 5.5 0.5 31 H pz 0.0 0.1 0.0 0.1 0.4 0.0 31 H px 0.0 0.0 0.0 0.0 0.1 0.0 31 H py 0.0 0.0 0.0 0.0 0.1 0.0 32 H s 0.2 0.3 0.0 0.2 2.0 0.3 32 H pz 0.0 0.0 0.0 0.0 0.2 0.0 24 25 26 27 28 29 -0.66263 -0.60825 -0.59654 -0.56695 -0.55283 -0.51021 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 4.1 0.4 1.1 0.7 1.6 0.1 0 C pz 0.0 0.0 0.0 0.0 0.2 0.1 0 C px 0.2 0.2 0.7 1.4 5.9 0.1 0 C py 0.2 0.0 0.2 0.0 0.2 0.6 0 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 1 C s 0.1 0.4 0.9 2.1 10.2 0.0 1 C pz 0.3 0.3 0.3 0.6 2.7 0.3 1 C px 1.6 0.3 0.2 0.2 1.4 0.3 1 C py 2.7 0.0 0.9 0.0 2.4 1.4 1 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 2 C s 0.6 0.0 0.5 0.5 2.4 0.0 2 C pz 0.0 0.1 0.3 1.0 7.0 0.0 2 C py 0.1 0.0 0.2 0.0 0.0 0.3 2 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 3 C s 8.3 0.0 1.5 0.0 2.5 0.4 3 C pz 0.0 1.1 0.1 0.0 0.0 0.7 3 C px 0.2 0.1 2.5 0.7 0.2 3.1 3 C py 0.0 0.8 0.1 1.2 7.4 0.1 4 C s 0.5 0.3 4.3 1.9 0.4 0.4 4 C pz 0.0 10.4 1.0 0.0 0.2 0.7 4 C px 5.6 0.0 0.4 0.0 3.0 1.6 4 C py 0.0 2.9 0.2 0.0 0.2 0.4 4 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 5 C s 2.1 5.6 0.3 1.4 0.5 0.2 5 C pz 0.1 0.3 1.7 3.6 3.0 1.5 5 C px 0.1 2.6 6.4 0.5 0.3 5.9 5 C py 0.0 0.2 0.3 1.1 0.3 0.6 6 C s 0.4 3.5 4.7 0.3 0.4 0.2 6 C pz 0.5 0.1 1.0 4.7 2.2 1.4 6 C px 2.1 6.1 0.1 0.8 0.4 4.1 6 C py 0.3 0.1 0.3 1.5 0.6 0.1 7 C s 3.7 0.1 1.4 2.7 0.3 0.5 7 C pz 0.0 11.3 0.9 0.0 0.4 0.7 7 C px 0.2 0.7 3.9 2.7 0.1 5.7 7 C py 0.2 2.5 0.4 0.0 0.1 0.1 8 C s 0.4 6.9 0.6 0.4 1.0 0.2 8 C pz 0.5 0.2 0.7 5.0 1.7 2.7 8 C px 2.4 4.0 2.6 2.4 0.3 0.1 8 C py 0.0 0.1 0.1 0.9 0.5 1.1 9 C s 2.2 5.2 0.8 2.1 0.1 0.3 9 C pz 0.1 0.1 2.1 4.2 1.8 2.6 9 C px 0.1 6.7 1.1 0.7 0.0 0.3 9 C py 0.0 0.1 0.7 1.1 0.6 0.7 10 C s 0.6 0.6 3.0 3.7 0.0 0.0 10 C pz 1.2 2.3 0.0 0.0 0.2 8.5 10 C px 2.3 0.0 2.6 0.8 0.0 6.1 10 C py 3.4 0.3 0.1 0.5 0.0 0.0 10 C dz2 0.1 0.0 0.0 0.1 0.0 0.1 10 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 11 C s 2.2 0.1 2.9 1.8 0.0 0.0 11 C pz 0.0 0.2 0.0 0.0 0.1 2.4 11 C px 0.1 0.0 0.6 0.0 0.0 1.3 11 C py 0.3 0.2 1.7 3.0 0.0 0.5 12 C s 5.0 0.3 1.1 0.2 0.0 1.1 12 C pz 4.6 0.1 0.0 0.7 0.0 3.4 12 C px 0.0 0.1 0.9 0.3 0.1 0.1 12 C py 0.4 0.1 3.1 4.8 0.1 8.2 13 O s 0.8 0.2 0.2 0.0 0.0 1.0 13 O pz 0.6 0.1 0.1 0.0 0.0 4.3 13 O px 0.0 0.1 0.1 0.1 0.0 0.0 13 O py 0.0 0.0 0.4 0.9 0.0 1.9 14 O s 0.5 0.0 0.1 0.1 0.0 0.1 14 O pz 3.3 0.2 2.0 0.5 0.0 0.1 14 O px 1.1 0.1 0.8 0.8 0.0 0.9 14 O py 10.6 0.9 13.0 9.8 0.1 4.4 15 H s 1.3 0.3 0.5 0.7 3.0 0.0 15 H pz 0.1 0.0 0.0 0.0 0.1 0.0 16 H s 1.2 0.2 0.4 0.4 1.2 0.1 16 H pz 0.1 0.0 0.0 0.0 0.1 0.0 17 H s 1.8 0.2 0.9 0.6 1.1 0.3 17 H py 0.2 0.0 0.1 0.1 0.1 0.0 18 H s 0.0 0.5 0.3 1.6 9.9 0.6 18 H pz 0.0 0.0 0.0 0.0 0.4 0.0 18 H px 0.0 0.0 0.0 0.0 0.2 0.0 18 H py 0.0 0.0 0.0 0.1 0.3 0.0 19 H s 0.2 0.1 0.2 0.6 3.8 0.1 19 H py 0.0 0.0 0.0 0.0 0.1 0.0 20 H s 0.4 0.0 0.4 0.4 1.7 0.1 20 H py 0.0 0.0 0.0 0.0 0.1 0.0 21 H s 0.2 0.0 0.2 0.3 1.4 0.0 21 H px 0.0 0.0 0.0 0.0 0.1 0.0 22 H s 2.8 0.2 0.6 0.0 2.2 0.1 22 H pz 0.3 0.0 0.1 0.0 0.2 0.0 23 H s 2.6 0.3 1.0 0.1 4.2 1.4 23 H pz 0.1 0.0 0.0 0.0 0.2 0.0 23 H py 0.1 0.0 0.1 0.0 0.0 0.1 24 H s 0.5 3.9 0.1 2.5 1.3 3.1 24 H pz 0.0 0.3 0.0 0.1 0.0 0.1 25 H s 0.1 2.8 2.7 1.5 0.9 1.2 25 H pz 0.0 0.2 0.1 0.0 0.0 0.0 25 H px 0.0 0.0 0.1 0.1 0.1 0.0 26 H s 0.2 4.3 0.2 1.3 2.0 1.7 26 H pz 0.0 0.3 0.0 0.0 0.1 0.1 27 H s 0.5 3.5 0.9 2.7 0.4 1.7 27 H pz 0.0 0.3 0.0 0.1 0.0 0.0 27 H px 0.0 0.0 0.1 0.1 0.0 0.0 28 H s 0.4 1.3 0.6 2.5 0.0 0.7 28 H pz 0.1 0.0 0.0 0.1 0.0 0.0 28 H px 0.0 0.0 0.1 0.0 0.0 0.1 29 H s 0.9 0.3 1.3 1.1 0.0 0.0 29 H pz 0.1 0.0 0.1 0.1 0.0 0.0 30 H s 0.6 0.0 2.1 1.0 0.0 0.2 30 H px 0.1 0.0 0.2 0.1 0.0 0.0 31 H s 1.1 0.0 1.4 1.6 0.0 1.6 32 H s 4.9 0.3 4.6 3.0 0.0 0.9 32 H pz 0.4 0.0 0.4 0.2 0.0 0.1 30 31 32 33 34 35 -0.49891 -0.47335 -0.47163 -0.45442 -0.44727 -0.44043 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.0 0.8 1.8 1.3 2.7 0.1 0 C px 0.0 0.5 0.6 0.4 0.2 0.8 0 C py 0.3 1.5 1.4 0.8 2.5 1.5 1 C s 0.2 0.2 0.4 0.0 0.1 0.0 1 C pz 0.0 1.1 2.7 1.9 3.1 0.3 1 C px 0.1 0.9 0.9 0.5 0.0 0.4 1 C py 0.7 1.9 2.1 0.1 4.4 2.1 2 C s 0.2 0.0 0.2 0.2 0.1 0.0 2 C pz 0.7 0.0 0.3 1.9 0.1 0.0 2 C px 0.0 0.8 1.1 0.0 0.2 0.5 2 C py 0.0 1.5 2.9 0.7 5.9 3.9 3 C s 0.4 0.0 0.1 0.0 0.1 0.2 3 C pz 1.7 1.7 6.1 6.0 1.3 0.7 3 C px 1.6 3.4 1.8 5.5 0.6 0.3 3 C py 0.0 0.0 0.1 0.0 3.6 2.6 4 C s 0.3 0.5 0.1 1.2 1.0 0.7 4 C pz 3.7 0.1 1.3 1.8 1.7 0.4 4 C px 0.7 1.7 1.4 2.3 0.2 0.8 4 C py 0.3 0.1 0.2 0.0 3.2 2.0 5 C s 0.0 0.8 0.7 0.2 0.2 0.5 5 C pz 1.1 0.3 0.2 0.1 5.0 1.9 5 C px 0.9 0.3 1.1 0.5 2.1 4.9 5 C py 0.5 0.0 0.0 0.1 0.2 1.7 5 C dxz 0.0 0.0 0.0 0.0 0.2 0.1 6 C s 0.5 0.6 0.4 0.3 0.3 0.3 6 C pz 1.9 0.0 0.0 2.7 0.0 4.8 6 C px 0.1 2.6 3.6 0.0 5.3 1.1 6 C py 0.8 0.1 0.0 0.5 0.3 1.0 6 C dxz 0.0 0.0 0.0 0.1 0.1 0.2 7 C s 0.2 0.1 0.0 0.1 0.7 2.7 7 C pz 1.8 0.1 1.2 1.4 1.7 0.8 7 C px 1.4 0.9 0.7 0.7 0.2 0.3 7 C py 0.1 1.1 0.5 1.4 2.6 0.4 8 C s 0.6 0.2 0.1 1.5 0.3 0.5 8 C pz 0.1 0.7 0.2 0.1 6.0 1.0 8 C px 5.3 0.1 0.9 6.1 0.8 0.4 8 C py 0.0 0.0 0.0 0.4 0.3 0.4 8 C dxz 0.0 0.0 0.0 0.0 0.2 0.2 9 C s 0.1 0.2 0.0 1.2 0.4 0.4 9 C pz 0.1 0.0 0.3 1.3 0.0 7.7 9 C px 9.4 0.0 1.2 0.9 3.5 0.7 9 C py 0.1 0.0 0.2 0.6 0.3 0.8 9 C dxz 0.0 0.0 0.0 0.1 0.1 0.2 10 C s 1.0 0.9 0.1 0.0 0.1 0.3 10 C pz 13.0 1.6 0.6 1.0 0.0 0.8 10 C px 5.3 0.9 1.1 2.9 0.0 0.2 10 C py 0.6 1.4 0.1 0.4 1.3 0.0 11 C s 0.1 0.0 0.0 0.1 0.0 0.0 11 C pz 3.1 1.7 0.3 0.1 0.0 1.1 11 C px 0.9 1.4 0.8 0.4 0.8 0.2 11 C py 1.8 1.2 0.1 1.7 1.0 0.4 12 C s 0.8 0.7 2.2 0.0 0.2 0.0 12 C pz 0.0 4.3 0.9 0.1 0.2 0.6 12 C px 5.7 0.2 1.2 11.6 3.1 4.6 12 C py 0.3 1.3 1.4 0.1 0.1 0.9 12 C dyz 0.0 0.3 0.2 0.0 0.0 0.1 13 O s 2.1 4.9 8.7 0.0 0.6 0.0 13 O pz 2.7 4.8 18.0 0.1 1.1 1.0 13 O px 2.9 0.0 0.1 5.9 2.8 3.4 13 O py 0.1 11.7 3.2 0.0 0.2 0.9 13 O dz2 0.0 0.0 0.1 0.0 0.0 0.0 13 O dyz 0.0 0.1 0.1 0.0 0.0 0.0 14 O s 0.0 3.5 1.5 0.1 0.0 0.2 14 O pz 0.7 17.0 7.2 0.0 0.5 1.9 14 O px 1.6 0.1 2.0 9.6 2.3 4.8 14 O py 0.1 3.3 0.2 1.3 0.5 0.0 15 H s 0.0 0.2 0.4 0.2 2.5 1.1 16 H s 0.0 0.4 0.9 0.4 0.4 0.1 17 H s 0.1 0.9 0.8 0.8 0.5 0.3 18 H s 0.4 0.9 1.2 0.0 2.1 0.3 19 H s 0.3 0.3 0.2 0.3 0.6 0.3 20 H s 0.2 0.5 1.4 0.9 2.8 2.2 21 H s 0.0 0.4 0.7 0.1 0.1 0.3 22 H s 1.9 0.1 1.7 5.1 2.3 1.3 22 H pz 0.1 0.0 0.0 0.1 0.1 0.1 23 H s 0.0 1.1 1.5 0.0 0.5 0.3 24 H s 0.1 0.6 0.2 0.2 1.8 5.9 24 H pz 0.0 0.0 0.0 0.0 0.0 0.2 24 H px 0.0 0.0 0.0 0.0 0.1 0.0 25 H s 1.2 1.6 1.0 2.2 2.2 2.6 25 H pz 0.0 0.1 0.1 0.0 0.1 0.0 25 H px 0.1 0.0 0.0 0.1 0.0 0.1 26 H s 0.2 1.2 0.0 3.2 3.0 2.4 26 H pz 0.0 0.0 0.0 0.2 0.0 0.1 26 H px 0.0 0.0 0.0 0.0 0.1 0.0 27 H s 1.7 0.2 0.0 1.5 1.7 6.7 27 H pz 0.1 0.0 0.0 0.0 0.1 0.1 28 H s 10.0 0.2 0.2 1.0 0.1 1.1 28 H pz 0.3 0.0 0.0 0.0 0.0 0.0 28 H py 0.2 0.1 0.0 0.0 0.0 0.0 29 H s 2.5 1.2 0.0 0.6 0.2 0.4 30 H s 0.2 0.8 0.2 0.0 0.6 0.1 31 H s 0.0 0.2 0.3 0.5 0.0 0.2 32 H s 0.0 0.6 1.0 0.0 0.1 0.0 32 H px 0.0 0.0 0.0 0.2 0.1 0.1 32 H py 0.0 0.3 0.1 0.0 0.0 0.0 36 37 38 39 40 41 -0.43757 -0.42733 -0.41918 -0.40694 -0.40334 -0.38644 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.0 0.0 0.0 0.0 0.0 0 C pz 10.8 1.2 0.0 0.8 3.1 0.3 0 C px 4.8 0.5 0.1 2.2 3.4 0.0 0 C py 2.3 3.9 0.8 2.1 2.8 0.2 0 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 0 C dx2y2 0.0 0.0 0.0 0.1 0.1 0.0 1 C s 0.2 0.0 0.0 0.0 0.0 0.0 1 C pz 3.3 0.7 0.0 0.7 1.3 0.1 1 C px 5.7 0.5 0.3 2.2 2.9 0.0 1 C py 2.7 1.3 0.2 0.1 0.1 0.3 2 C pz 0.6 1.5 0.3 2.0 2.8 1.5 2 C px 18.2 0.0 0.3 1.3 1.2 2.2 2 C py 1.4 0.1 0.0 0.0 0.0 2.6 2 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 3 C s 0.0 0.1 0.0 0.2 0.4 0.0 3 C pz 0.3 1.6 0.3 0.8 0.2 3.8 3 C px 0.0 1.3 0.1 0.2 0.2 4.3 3 C py 4.0 0.8 0.1 0.1 0.0 2.4 4 C s 0.1 0.3 0.0 0.1 0.3 0.0 4 C pz 2.8 0.3 1.7 0.1 0.1 0.3 4 C px 0.1 2.9 0.1 0.3 0.3 3.0 4 C py 1.4 0.1 0.6 0.1 0.4 0.2 4 C dxz 0.0 0.0 0.5 0.0 0.0 0.0 4 C dxy 0.0 0.0 0.1 0.0 0.0 0.1 5 C s 0.0 0.1 0.4 0.0 0.0 0.3 5 C pz 0.1 2.1 7.9 0.0 0.0 0.2 5 C px 2.3 0.0 4.4 0.3 0.0 0.1 5 C py 0.6 1.6 2.4 0.0 0.1 0.8 5 C dz2 0.0 0.0 0.1 0.0 0.0 0.1 5 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 6 C s 0.0 0.1 0.5 0.0 0.0 0.3 6 C pz 0.1 2.2 8.8 0.0 0.0 0.5 6 C px 1.6 0.5 5.9 0.4 0.0 0.0 6 C py 0.6 0.0 2.1 0.3 0.0 1.4 6 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 7 C s 0.1 0.2 0.0 0.2 0.1 0.0 7 C pz 1.2 0.9 2.3 0.7 0.5 0.2 7 C px 0.0 2.6 0.0 0.0 0.0 3.3 7 C py 0.1 1.9 0.3 0.9 0.0 3.8 7 C dxz 0.0 0.0 0.4 0.0 0.0 0.0 7 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 8 C s 0.0 0.1 0.3 0.0 0.1 0.0 8 C pz 0.1 0.8 8.2 0.2 0.6 2.2 8 C px 0.2 0.0 2.0 2.3 7.2 0.1 8 C py 0.5 2.3 2.7 0.1 0.2 0.4 9 C s 0.0 0.0 0.5 0.0 0.1 0.0 9 C pz 0.1 0.9 8.0 0.0 0.0 0.3 9 C px 0.0 0.1 2.7 2.4 6.1 0.5 9 C py 1.7 0.0 1.7 0.1 0.0 1.5 10 C s 0.1 0.0 0.1 0.0 0.7 0.0 10 C pz 0.3 0.8 0.1 0.5 1.4 0.0 10 C px 0.1 2.5 0.1 0.3 0.0 2.4 10 C py 0.0 3.4 0.1 1.0 1.6 11.6 10 C dx2y2 0.0 0.0 0.0 0.1 0.1 0.1 11 C pz 0.6 3.6 0.1 5.7 9.4 0.1 11 C px 0.0 12.9 0.1 12.7 2.1 0.0 11 C py 0.2 0.1 0.3 0.1 1.5 15.1 11 C dz2 0.0 0.0 0.0 0.1 0.0 0.1 12 C s 0.0 0.0 0.0 0.1 0.1 0.0 12 C pz 0.1 0.2 0.0 1.5 1.5 0.3 12 C px 0.5 4.4 0.0 0.1 0.2 0.9 12 C py 0.3 0.2 0.1 1.6 1.4 0.1 12 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 12 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 12 C dyz 0.0 0.0 0.0 0.5 0.4 0.0 12 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 13 O s 0.1 0.0 0.0 1.0 1.2 0.0 13 O pz 0.7 0.0 0.3 9.5 8.8 0.1 13 O px 0.3 3.0 0.0 0.8 0.1 1.6 13 O py 0.2 0.8 0.0 0.1 0.4 0.0 14 O s 0.1 0.1 0.1 2.4 1.0 0.5 14 O pz 0.5 1.0 0.5 12.9 8.0 0.5 14 O px 0.7 5.6 0.0 0.2 0.5 6.3 14 O py 0.0 1.2 0.2 2.6 2.0 0.1 15 H s 0.0 0.0 0.1 0.1 0.7 0.3 15 H pz 0.1 0.0 0.0 0.0 0.0 0.0 16 H s 9.1 0.7 0.0 0.3 1.2 0.1 16 H pz 0.3 0.0 0.0 0.0 0.0 0.0 16 H px 0.0 0.0 0.0 0.1 0.1 0.0 17 H s 0.5 2.8 0.5 2.4 3.6 0.1 17 H px 0.1 0.0 0.0 0.0 0.0 0.0 17 H py 0.0 0.1 0.0 0.1 0.1 0.0 18 H s 0.3 0.1 0.0 0.0 0.0 0.0 19 H s 0.1 0.7 0.3 1.3 1.7 3.5 19 H px 0.2 0.0 0.0 0.0 0.0 0.0 20 H s 1.6 0.0 0.0 0.2 0.2 0.5 20 H px 0.1 0.0 0.0 0.0 0.0 0.0 21 H s 10.2 0.1 0.1 0.4 0.3 0.9 21 H px 0.3 0.0 0.0 0.0 0.0 0.0 22 H s 0.4 0.6 0.1 0.2 0.0 0.2 23 H s 0.5 0.8 0.3 0.5 0.3 6.3 24 H s 0.2 2.2 7.0 0.0 0.0 0.3 25 H s 0.0 1.8 8.3 0.2 0.0 0.2 26 H s 0.0 0.8 6.4 0.4 2.4 0.5 26 H pz 0.0 0.0 0.1 0.0 0.1 0.0 27 H s 0.3 0.3 5.5 0.5 1.0 1.0 28 H s 0.3 2.0 0.0 0.0 0.8 0.7 28 H px 0.0 0.0 0.0 0.0 0.0 0.1 29 H s 0.4 2.7 0.0 0.5 3.0 2.9 29 H pz 0.0 0.0 0.0 0.0 0.0 0.1 29 H px 0.0 0.1 0.0 0.2 0.0 0.0 29 H py 0.0 0.1 0.0 0.0 0.2 0.1 30 H s 0.0 7.7 0.2 6.6 1.8 0.0 30 H px 0.0 0.2 0.0 0.1 0.0 0.0 30 H py 0.0 0.0 0.0 0.0 0.0 0.2 31 H s 0.0 0.0 0.1 7.1 3.2 1.6 31 H pz 0.0 0.0 0.0 0.1 0.0 0.1 31 H px 0.0 0.2 0.0 0.0 0.1 0.0 31 H py 0.0 0.0 0.0 0.1 0.0 0.1 32 H s 0.0 0.2 0.0 1.2 0.4 0.4 32 H px 0.0 0.2 0.0 0.0 0.0 0.1 32 H py 0.0 0.0 0.0 0.2 0.1 0.0 42 43 44 45 46 47 -0.38278 -0.37668 -0.36417 -0.36084 -0.35882 -0.34255 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.0 0.1 0 C pz 10.4 4.0 4.7 1.0 0.1 2.7 0 C px 1.6 0.2 0.0 0.0 0.4 5.0 0 C py 18.3 1.0 5.1 0.4 1.0 0.0 0 C dz2 0.0 0.0 0.1 0.0 0.0 0.1 0 C dyz 0.2 0.0 0.0 0.0 0.0 0.0 0 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 1 C pz 0.2 0.3 0.1 0.9 0.0 1.1 1 C px 0.5 0.1 0.0 0.0 0.5 5.0 1 C py 0.0 0.4 0.1 0.6 0.3 0.2 1 C dxz 0.0 0.1 0.0 0.1 0.0 0.0 1 C dyz 0.1 0.0 0.0 0.0 0.0 0.0 1 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 1 C dxy 0.2 0.1 0.0 0.0 0.0 0.0 2 C pz 4.5 1.7 0.2 1.6 0.0 1.0 2 C px 2.1 1.9 7.6 1.2 0.0 5.3 2 C py 12.6 0.6 8.0 1.4 2.4 0.2 2 C dyz 0.1 0.0 0.0 0.0 0.0 0.0 2 C dx2y2 0.0 0.0 0.3 0.0 0.0 0.2 3 C s 0.0 0.2 0.1 0.2 0.1 0.3 3 C pz 2.3 7.5 5.5 0.3 1.6 0.3 3 C px 0.1 1.2 4.8 0.0 1.7 0.8 3 C py 0.1 2.8 0.3 1.5 0.0 0.9 3 C dz2 0.0 0.0 0.2 0.0 0.0 0.0 4 C s 0.0 0.0 0.1 0.0 0.0 0.0 4 C pz 0.0 0.3 0.3 2.8 0.4 1.5 4 C px 0.0 0.7 4.5 0.0 1.6 0.3 4 C py 0.1 1.4 0.9 3.2 6.2 0.1 4 C dz2 0.0 0.0 0.1 0.0 0.0 0.1 5 C s 0.0 0.2 0.0 0.0 0.0 0.1 5 C pz 0.0 0.9 0.2 0.5 4.3 0.4 5 C px 0.1 3.1 0.0 1.1 0.9 2.4 5 C py 0.0 0.7 1.2 4.5 1.9 2.2 5 C dxz 0.0 0.0 0.0 0.0 0.1 0.2 6 C pz 0.1 0.1 1.3 1.1 0.1 2.7 6 C px 0.0 1.9 0.0 0.8 1.3 3.2 6 C py 0.0 2.8 0.0 3.1 3.3 0.2 6 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 7 C s 0.0 0.0 0.1 0.0 0.1 0.1 7 C pz 0.2 3.4 0.4 0.6 0.5 0.7 7 C px 0.0 0.0 2.3 0.2 1.2 7.1 7 C py 0.1 1.1 0.5 1.2 0.8 1.7 7 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 7 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 7 C dxy 0.0 0.0 0.0 0.0 0.1 0.0 8 C pz 0.0 0.1 0.0 0.4 0.8 1.2 8 C px 0.6 0.0 0.7 0.1 0.1 2.0 8 C py 0.0 2.8 0.1 2.0 2.9 0.4 8 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 8 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 9 C s 0.0 0.1 0.1 0.0 0.0 0.1 9 C pz 0.0 1.2 0.1 0.3 2.5 0.1 9 C px 0.8 0.0 0.7 0.0 0.3 1.9 9 C py 0.0 0.8 0.1 3.9 2.4 2.7 10 C pz 0.0 0.9 0.1 5.3 2.5 0.0 10 C px 0.0 0.1 1.9 0.1 1.2 8.0 10 C py 0.0 2.5 0.0 0.4 9.3 0.9 10 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 10 C dyz 0.0 0.1 0.0 0.5 0.2 0.0 10 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.2 10 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 11 C s 0.0 0.0 0.0 0.0 0.1 0.0 11 C pz 0.3 5.9 0.2 12.5 4.7 0.1 11 C px 0.4 2.2 5.1 0.1 1.2 5.7 11 C py 0.1 3.8 0.0 0.3 9.0 1.0 11 C dz2 0.0 0.1 0.0 0.0 0.2 0.0 11 C dyz 0.0 0.1 0.0 0.4 0.2 0.0 11 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.2 11 C dxy 0.0 0.0 0.0 0.0 0.1 0.0 12 C s 0.0 0.2 0.1 1.0 0.0 0.1 12 C pz 0.0 1.7 0.6 5.1 0.1 0.3 12 C px 0.0 0.1 0.1 0.3 0.1 0.0 12 C py 0.0 0.1 0.0 0.6 0.1 0.1 12 C dz2 0.0 0.0 0.0 0.1 0.1 0.0 12 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 12 C dyz 0.0 0.1 0.1 0.2 0.0 0.0 13 O s 0.0 0.3 0.1 0.6 0.1 0.0 13 O pz 0.0 1.0 0.3 2.0 0.2 0.0 13 O px 0.0 0.6 0.1 0.0 0.3 1.0 13 O py 0.0 0.4 0.4 4.4 0.2 1.0 14 O s 0.0 0.7 0.2 0.8 0.3 0.1 14 O pz 0.1 2.0 1.4 5.3 0.6 1.1 14 O px 0.0 3.1 0.2 0.5 0.1 0.6 14 O py 0.0 0.3 0.1 0.7 0.2 0.1 15 H s 16.5 0.4 0.0 0.1 0.9 0.0 15 H pz 0.2 0.0 0.1 0.0 0.0 0.0 15 H px 0.1 0.0 0.0 0.0 0.0 0.1 16 H s 1.6 2.4 4.4 0.8 0.0 3.2 16 H py 0.3 0.0 0.0 0.0 0.0 0.0 17 H s 5.4 1.3 4.4 0.5 0.5 0.0 17 H pz 0.3 0.0 0.0 0.0 0.0 0.0 17 H px 0.1 0.0 0.0 0.0 0.0 0.1 18 H s 0.0 0.0 0.0 0.0 0.5 0.0 19 H s 10.0 2.0 0.0 0.2 0.7 0.0 19 H pz 0.1 0.0 0.0 0.0 0.0 0.0 19 H px 0.1 0.0 0.1 0.0 0.0 0.1 20 H s 3.8 0.0 8.2 1.7 1.5 0.9 20 H pz 0.1 0.0 0.0 0.0 0.0 0.0 20 H px 0.1 0.0 0.0 0.0 0.0 0.0 20 H py 0.0 0.0 0.2 0.0 0.0 0.0 21 H s 0.6 0.7 5.8 0.7 0.0 4.7 21 H px 0.0 0.0 0.1 0.0 0.0 0.0 21 H py 0.2 0.0 0.1 0.0 0.0 0.0 22 H s 0.9 2.3 5.9 0.1 0.2 0.3 23 H s 0.9 5.9 0.2 0.5 1.8 0.1 23 H px 0.0 0.0 0.1 0.0 0.0 0.0 24 H s 0.1 1.6 0.3 0.0 0.3 3.0 25 H s 0.0 0.0 0.4 0.4 1.3 0.0 26 H s 0.0 0.7 0.0 0.0 0.2 2.4 27 H s 0.4 0.4 0.3 0.0 0.3 0.0 28 H s 0.0 0.0 0.0 2.8 8.1 0.2 28 H pz 0.0 0.0 0.0 0.0 0.2 0.0 29 H s 0.4 0.4 0.1 5.8 8.8 0.1 29 H pz 0.0 0.0 0.0 0.0 0.1 0.0 29 H py 0.0 0.1 0.0 0.1 0.0 0.0 30 H s 0.3 0.9 3.6 0.2 1.1 4.8 30 H pz 0.0 0.1 0.0 0.2 0.1 0.0 30 H py 0.0 0.1 0.0 0.0 0.1 0.0 31 H s 0.0 7.7 1.4 6.4 0.0 0.8 31 H py 0.0 0.0 0.0 0.0 0.2 0.0 32 H s 0.0 0.7 0.2 1.0 0.2 0.1 48 49 50 51 52 53 -0.33767 -0.32744 -0.32514 -0.32026 -0.31889 -0.27549 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.3 0.2 0.3 0.0 0 C pz 1.1 2.1 1.3 0.5 1.0 0.0 0 C px 1.5 0.2 6.3 3.7 6.0 0.1 0 C py 0.0 3.3 0.7 0.6 1.1 0.0 0 C dz2 0.0 0.2 0.0 0.0 0.0 0.0 0 C dxz 0.1 0.1 0.2 0.0 0.0 0.0 0 C dx2y2 0.0 0.0 0.0 0.1 0.1 0.0 0 C dxy 0.0 0.2 0.1 0.0 0.0 0.0 1 C s 0.0 0.0 0.2 0.0 0.0 0.0 1 C pz 2.4 6.6 8.0 1.3 3.2 0.0 1 C px 1.4 0.2 6.8 3.1 4.8 0.1 1 C py 0.0 10.7 4.9 1.0 1.6 0.3 1 C dz2 0.0 0.5 0.0 0.0 0.1 0.0 1 C dxz 0.1 0.1 0.3 0.0 0.0 0.0 1 C dyz 0.0 0.0 0.5 0.1 0.2 0.0 1 C dx2y2 0.0 0.1 0.1 0.2 0.3 0.0 1 C dxy 0.0 0.2 0.2 0.0 0.0 0.0 2 C s 0.0 0.4 0.2 0.1 0.2 0.0 2 C pz 2.2 7.6 4.5 1.4 3.3 0.0 2 C px 0.5 1.5 1.4 1.7 2.9 0.0 2 C py 0.0 6.4 0.7 0.1 0.0 0.0 2 C dz2 0.0 0.3 0.1 0.0 0.0 0.0 2 C dxz 0.1 0.0 0.2 0.0 0.0 0.0 2 C dyz 0.0 0.0 0.2 0.0 0.1 0.0 2 C dx2y2 0.0 0.0 0.0 0.1 0.1 0.0 3 C s 0.0 0.4 0.2 0.0 0.0 0.0 3 C pz 0.0 4.0 2.1 0.2 1.1 0.0 3 C px 0.0 0.7 1.9 2.9 4.8 0.1 3 C py 0.4 10.8 2.7 1.2 2.0 0.3 3 C dz2 0.0 0.1 0.0 0.0 0.1 0.0 3 C dyz 0.0 0.0 0.3 0.0 0.1 0.0 3 C dx2y2 0.0 0.1 0.1 0.1 0.1 0.0 3 C dxy 0.0 0.0 0.2 0.0 0.0 0.0 4 C s 0.0 0.0 0.1 0.1 0.1 0.0 4 C pz 6.2 0.1 1.0 0.0 0.9 0.1 4 C px 0.0 0.4 2.3 2.6 4.6 0.1 4 C py 1.5 0.1 0.1 0.0 0.1 1.2 4 C dz2 0.0 0.0 0.0 0.1 0.1 0.0 4 C dxz 0.2 0.1 0.1 0.0 0.0 0.0 4 C dxy 0.1 0.1 0.1 0.0 0.0 0.0 5 C pz 4.2 0.1 1.8 0.0 0.0 0.2 5 C px 0.9 0.3 0.9 1.1 0.6 0.3 5 C py 0.7 1.3 0.1 0.0 0.2 0.3 5 C dxz 0.3 0.0 0.0 0.0 0.0 0.0 5 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 6 C pz 2.9 1.6 0.2 0.0 0.1 0.3 6 C px 0.3 0.0 0.7 1.0 0.8 0.4 6 C py 1.7 2.9 0.4 0.2 0.0 0.0 6 C dxz 0.5 0.0 0.1 0.0 0.0 0.0 6 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 7 C pz 6.9 0.4 0.5 0.0 0.1 0.1 7 C px 2.5 0.1 0.2 1.5 0.4 0.4 7 C py 0.6 4.0 0.0 0.1 0.0 1.4 7 C dxz 0.3 0.0 0.0 0.0 0.0 0.1 7 C dxy 0.1 0.1 0.0 0.0 0.0 0.0 8 C pz 5.7 1.7 0.3 0.1 0.2 0.2 8 C px 1.0 0.1 0.4 1.0 2.2 0.1 8 C py 2.1 2.8 0.0 0.0 0.4 0.2 8 C dxz 0.4 0.0 0.0 0.0 0.0 0.0 8 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 9 C s 0.2 0.0 0.0 0.1 0.1 0.0 9 C pz 6.1 0.1 0.2 0.0 0.5 0.5 9 C px 0.4 0.2 0.1 1.3 2.6 0.2 9 C py 1.0 1.4 0.2 0.0 0.3 0.7 9 C dxz 0.6 0.1 0.1 0.0 0.0 0.0 9 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 10 C s 0.0 0.0 0.0 0.0 0.1 0.3 10 C pz 0.7 0.0 0.0 0.1 0.0 5.9 10 C px 2.6 0.1 0.4 1.5 0.6 1.5 10 C py 0.5 1.0 0.0 0.1 0.0 0.1 10 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 11 C s 0.0 0.1 0.0 0.0 0.0 0.2 11 C pz 1.0 0.0 0.0 0.0 0.1 0.0 11 C px 1.7 0.2 0.1 0.1 0.2 0.4 11 C py 0.5 1.0 0.0 0.1 0.0 0.1 12 C s 0.0 0.1 0.0 0.0 0.0 0.4 12 C pz 0.1 0.2 0.0 0.1 0.2 0.5 12 C px 0.0 0.0 0.0 1.9 1.0 0.1 12 C py 0.1 0.0 0.0 0.1 0.2 0.9 12 C dz2 0.1 0.0 0.0 0.1 0.1 1.6 12 C dxz 0.0 0.0 0.0 0.9 0.2 0.3 12 C dyz 0.0 0.0 0.0 0.0 0.0 1.2 12 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.9 12 C dxy 0.1 0.0 0.0 0.9 0.5 0.0 13 O pz 0.0 0.0 0.0 1.2 1.2 10.2 13 O px 0.2 0.0 0.1 30.8 11.2 5.2 13 O py 0.5 0.4 0.0 0.4 2.7 48.6 14 O s 0.0 0.0 0.0 0.0 0.0 0.2 14 O pz 0.0 0.4 0.0 0.5 1.7 3.3 14 O px 1.3 0.3 0.4 22.8 16.3 0.0 14 O py 0.3 0.0 0.0 1.6 0.4 5.6 15 H s 1.1 0.1 5.5 0.2 0.4 0.0 15 H px 0.0 0.0 0.0 0.1 0.1 0.0 16 H s 0.5 3.8 0.3 0.6 1.3 0.0 16 H px 0.0 0.0 0.1 0.1 0.1 0.0 17 H s 0.2 3.9 0.1 0.9 1.4 0.1 17 H px 0.0 0.0 0.1 0.0 0.1 0.0 18 H s 2.0 0.3 18.4 0.2 0.8 0.0 18 H pz 0.0 0.2 0.0 0.0 0.0 0.0 18 H px 0.0 0.0 0.0 0.1 0.2 0.0 18 H py 0.0 0.1 0.1 0.0 0.0 0.0 19 H s 1.3 0.3 6.2 0.1 0.2 0.0 19 H pz 0.0 0.2 0.0 0.0 0.0 0.0 20 H s 0.1 4.8 0.1 0.4 0.4 0.0 20 H pz 0.0 0.1 0.1 0.0 0.1 0.0 21 H s 0.4 0.5 1.3 1.5 2.5 0.0 21 H pz 0.0 0.1 0.1 0.0 0.1 0.0 21 H py 0.0 0.1 0.0 0.0 0.0 0.0 22 H s 0.0 4.2 0.5 0.7 2.4 0.1 22 H py 0.0 0.1 0.1 0.0 0.1 0.0 23 H s 0.2 0.0 7.6 0.0 0.4 0.0 23 H px 0.0 0.0 0.0 0.1 0.1 0.0 23 H py 0.0 0.2 0.0 0.0 0.0 0.0 24 H s 2.9 0.0 0.2 0.4 0.8 0.2 25 H s 5.1 0.2 1.2 0.3 0.0 0.0 26 H s 3.7 0.0 0.1 0.2 1.3 0.3 27 H s 6.4 0.3 0.8 0.5 0.1 0.0 28 H s 3.3 0.3 0.1 0.4 0.0 1.1 29 H s 1.8 0.0 0.0 0.1 0.0 0.2 30 H s 1.5 0.1 0.1 0.1 0.2 0.3 31 H s 0.0 0.0 0.0 0.0 0.2 0.2 32 H s 0.0 0.1 0.0 0.0 0.0 0.9 32 H px 0.0 0.0 0.0 0.6 0.5 0.0 32 H py 0.0 0.0 0.0 0.0 0.0 0.2 54 55 56 57 58 59 -0.25396 -0.23715 -0.01036 -0.00671 0.02598 0.05686 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.0 0.9 0 C px 0.0 0.3 0.2 0.0 0.1 0.4 1 C s 0.0 0.4 0.6 0.0 0.2 0.5 1 C pz 0.0 0.2 0.0 0.1 0.0 0.2 1 C px 0.0 0.4 0.1 0.1 0.1 0.1 1 C py 0.1 2.1 0.9 0.1 0.3 0.1 2 C s 0.0 0.0 0.0 0.1 0.0 0.9 2 C pz 0.0 0.1 0.0 0.0 0.0 0.2 2 C px 0.1 0.3 0.0 0.0 0.0 0.0 2 C py 0.0 0.1 0.0 0.1 0.0 0.0 3 C s 0.0 0.0 0.0 0.0 0.0 0.5 3 C pz 0.0 0.4 0.0 0.1 0.0 0.0 3 C px 0.0 0.0 0.1 0.0 0.0 0.4 3 C py 0.0 1.4 0.2 0.0 0.1 0.3 3 C dxz 0.0 0.1 0.1 0.0 0.0 0.0 3 C dxy 0.0 0.3 0.5 0.0 0.2 0.0 4 C pz 0.0 5.2 4.5 0.0 1.3 0.0 4 C px 0.0 0.1 0.1 0.0 0.0 0.1 4 C py 0.1 19.1 16.4 0.0 5.8 0.0 4 C dz2 0.3 0.0 0.0 0.7 0.0 0.0 4 C dyz 0.2 0.0 0.0 0.5 0.0 0.0 4 C dx2y2 0.1 0.0 0.0 0.3 0.0 0.0 4 C dxy 0.0 0.1 0.1 0.0 0.1 0.0 5 C s 0.0 0.0 0.0 0.0 0.0 0.3 5 C pz 4.4 2.0 0.9 4.6 0.3 0.1 5 C px 0.1 0.0 0.0 0.1 0.0 0.2 5 C py 17.5 7.5 4.2 18.0 0.4 0.2 5 C dz2 0.0 0.1 0.2 0.0 0.1 0.0 5 C dxz 0.1 0.0 0.0 0.1 0.2 0.0 5 C dyz 0.0 0.1 0.1 0.0 0.1 0.0 5 C dxy 0.2 0.2 0.5 0.4 0.1 0.0 6 C s 0.0 0.0 0.0 0.0 0.0 0.2 6 C pz 5.3 1.1 0.8 4.2 1.6 0.1 6 C px 0.1 0.0 0.0 0.1 0.0 0.2 6 C py 19.5 4.3 4.3 16.6 1.6 0.0 6 C dz2 0.0 0.1 0.3 0.0 0.0 0.0 6 C dxz 0.0 0.1 0.1 0.1 0.2 0.0 6 C dx2y2 0.0 0.1 0.1 0.0 0.1 0.0 6 C dxy 0.2 0.2 0.4 0.5 0.0 0.0 7 C s 0.0 0.0 0.2 0.0 1.1 0.1 7 C pz 0.0 5.2 4.1 0.0 1.5 0.0 7 C px 0.0 0.1 0.2 0.1 2.4 0.0 7 C py 0.0 19.2 15.1 0.0 5.6 0.0 7 C dz2 0.4 0.0 0.0 0.8 0.0 0.0 7 C dxz 0.0 0.0 0.1 0.0 0.1 0.0 7 C dyz 0.2 0.0 0.0 0.5 0.0 0.1 7 C dx2y2 0.1 0.0 0.0 0.3 0.0 0.0 7 C dxy 0.0 0.1 0.2 0.0 0.0 0.0 8 C s 0.0 0.0 0.0 0.0 0.0 0.3 8 C pz 4.6 1.5 1.5 4.3 0.0 0.0 8 C px 0.1 0.0 0.0 0.1 0.0 0.1 8 C py 17.9 6.5 6.5 16.1 0.1 0.1 8 C dz2 0.0 0.1 0.1 0.0 0.2 0.0 8 C dxz 0.0 0.0 0.1 0.1 0.0 0.0 8 C dyz 0.0 0.1 0.2 0.0 0.0 0.0 8 C dxy 0.2 0.3 0.3 0.4 0.3 0.0 9 C s 0.0 0.0 0.0 0.0 0.0 0.2 9 C pz 5.2 1.3 0.8 4.1 1.2 0.2 9 C px 0.1 0.0 0.0 0.1 0.0 0.1 9 C py 19.6 5.1 2.6 15.3 4.6 0.1 9 C dz2 0.0 0.1 0.2 0.0 0.1 0.0 9 C dxz 0.0 0.1 0.2 0.1 0.0 0.0 9 C dyz 0.0 0.1 0.1 0.0 0.0 0.0 9 C dx2y2 0.0 0.1 0.1 0.0 0.0 0.0 9 C dxy 0.1 0.2 0.4 0.4 0.0 0.0 10 C s 0.0 0.0 0.0 0.0 0.0 1.2 10 C pz 0.0 0.6 0.0 0.1 0.2 0.1 10 C px 0.0 0.0 0.2 0.0 0.8 0.6 10 C py 0.0 0.9 0.2 0.1 0.0 0.4 10 C dz2 0.0 0.0 0.0 0.1 0.5 0.0 10 C dxz 0.0 0.1 0.5 0.0 0.2 0.0 10 C dx2y2 0.0 0.1 0.5 0.0 0.6 0.0 10 C dxy 0.0 0.2 0.6 0.0 0.0 0.0 11 C s 0.0 0.3 0.8 0.0 0.0 0.2 11 C px 0.0 0.4 0.0 0.1 0.1 0.2 11 C py 0.0 1.2 1.3 0.0 0.1 0.4 11 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 12 C s 0.0 0.4 0.3 0.2 0.2 0.9 12 C pz 0.0 0.7 1.5 0.2 1.3 0.3 12 C px 0.0 0.2 9.2 1.7 33.6 0.2 12 C py 0.0 0.2 0.9 0.0 1.0 0.3 12 C dz2 0.0 0.2 0.1 0.0 0.1 0.0 12 C dxz 0.0 0.0 0.3 0.0 0.6 0.1 12 C dyz 0.0 0.1 0.0 0.0 0.0 0.2 12 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 13 O s 0.0 0.0 0.0 0.0 0.0 0.4 13 O pz 0.0 0.8 0.5 0.0 0.7 0.1 13 O px 0.3 0.0 5.2 1.3 16.3 0.1 13 O py 0.1 2.4 0.5 0.0 0.5 0.3 13 O dxz 0.0 0.0 0.1 0.0 0.4 0.0 14 O s 0.0 0.1 0.0 0.0 0.0 4.5 14 O pz 0.0 0.0 0.1 0.0 0.3 3.2 14 O px 0.0 0.1 2.5 0.3 5.3 0.5 14 O py 0.0 0.5 0.2 0.0 0.4 0.9 14 O dyz 0.0 0.0 0.0 0.0 0.0 0.2 14 O dxy 0.0 0.0 0.1 0.0 0.3 0.0 15 H s 0.0 0.0 0.0 0.0 0.0 1.1 15 H pz 0.0 0.0 0.0 0.0 0.0 0.2 15 H py 0.0 0.0 0.0 0.0 0.0 0.1 16 H s 0.0 0.0 0.1 0.0 0.0 1.8 16 H pz 0.0 0.0 0.0 0.0 0.0 0.4 17 H s 0.0 0.2 0.0 0.0 0.0 1.1 17 H py 0.0 0.0 0.0 0.0 0.0 0.3 18 H s 0.1 0.0 0.0 0.3 0.0 1.4 18 H pz 0.0 0.0 0.0 0.0 0.0 0.1 19 H s 0.0 0.0 0.0 0.1 0.0 1.3 19 H py 0.0 0.0 0.0 0.0 0.0 0.2 20 H s 0.0 0.1 0.0 0.1 0.0 1.4 20 H py 0.0 0.0 0.0 0.0 0.0 0.3 21 H s 0.1 0.1 0.0 0.1 0.0 0.7 21 H px 0.0 0.0 0.0 0.0 0.0 0.2 22 H s 0.0 1.4 1.1 0.3 0.3 1.8 22 H pz 0.0 0.0 0.1 0.0 0.0 0.4 23 H s 0.0 0.1 0.2 0.0 0.2 1.2 23 H pz 0.0 0.0 0.0 0.0 0.0 0.3 24 H s 0.0 0.0 0.1 0.0 0.2 1.7 24 H pz 0.1 0.0 0.1 0.2 0.0 0.2 24 H py 0.3 0.1 0.2 0.8 0.1 0.0 25 H s 0.0 0.0 0.0 0.0 0.7 1.4 25 H pz 0.1 0.0 0.1 0.2 0.0 0.1 25 H px 0.0 0.0 0.0 0.0 0.1 0.1 25 H py 0.4 0.1 0.2 0.8 0.2 0.0 26 H s 0.0 0.0 0.0 0.0 0.1 0.8 26 H pz 0.1 0.0 0.1 0.2 0.0 0.1 26 H py 0.3 0.1 0.3 0.8 0.0 0.0 27 H s 0.0 0.0 0.0 0.0 0.0 1.0 27 H pz 0.1 0.0 0.0 0.2 0.1 0.1 27 H py 0.4 0.1 0.1 0.7 0.3 0.1 28 H s 0.0 0.0 0.1 0.0 1.7 2.4 28 H pz 0.0 0.0 0.0 0.0 0.2 0.3 29 H s 0.0 0.0 0.0 0.1 0.0 0.3 30 H s 0.0 0.4 0.5 0.1 0.2 1.4 30 H px 0.0 0.0 0.1 0.0 0.0 0.3 31 H s 0.0 0.1 0.1 0.1 0.2 0.2 32 H s 0.0 0.1 0.1 0.0 0.1 42.6 32 H pz 0.0 0.0 0.0 0.0 0.0 5.4 32 H px 0.0 0.0 0.1 0.0 0.3 0.6 32 H py 0.0 0.0 0.0 0.0 0.0 1.9 60 61 62 63 64 65 0.05919 0.07308 0.08085 0.08837 0.10111 0.10616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 3.5 0.7 0.6 2.0 0.6 0.1 0 C pz 0.1 0.2 0.9 0.4 0.0 1.6 0 C px 1.3 0.1 0.0 0.2 0.5 0.0 0 C py 0.0 0.0 0.5 0.2 1.7 0.8 0 C dxz 0.0 0.0 0.0 0.0 0.1 0.0 0 C dx2y2 0.1 0.0 0.0 0.1 0.0 0.0 1 C s 1.5 0.0 0.8 0.0 0.2 0.0 1 C pz 0.5 0.0 0.6 0.0 0.9 0.0 1 C px 0.2 0.0 0.4 0.0 0.2 0.0 1 C py 0.6 0.0 0.7 0.1 0.7 0.0 1 C dxz 0.0 0.0 0.1 0.0 0.1 0.0 1 C dyz 0.1 0.0 0.4 0.0 0.2 0.0 1 C dxy 0.0 0.0 0.1 0.0 0.2 0.1 2 C s 2.4 0.5 0.2 0.9 1.5 2.6 2 C pz 0.7 0.3 0.9 0.2 0.0 0.9 2 C px 0.1 0.0 0.2 0.0 0.5 0.1 2 C py 0.1 0.0 1.1 0.3 1.0 0.4 2 C dz2 0.2 0.0 0.1 0.0 0.1 0.0 3 C s 1.7 0.2 0.0 0.0 1.0 1.2 3 C pz 0.1 0.3 2.6 0.2 0.0 1.5 3 C px 0.8 0.1 0.5 1.1 0.3 0.3 3 C py 0.7 0.1 0.8 0.0 1.1 0.4 3 C dyz 0.0 0.0 0.2 0.0 0.1 0.0 3 C dx2y2 0.0 0.0 0.1 0.1 0.0 0.0 3 C dxy 0.0 0.0 0.1 0.0 0.1 0.0 4 C s 0.0 0.1 0.1 0.3 0.0 0.1 4 C pz 0.1 0.3 0.4 0.0 0.4 0.0 4 C px 0.1 0.1 0.1 0.5 0.0 0.0 4 C py 0.4 0.1 0.1 0.0 0.5 0.1 4 C dz2 0.0 0.1 0.1 0.2 0.0 0.0 4 C dxz 0.0 0.1 0.4 0.0 0.0 0.0 4 C dx2y2 0.0 0.2 0.0 0.3 0.0 0.0 4 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 5 C s 0.7 0.5 0.0 1.7 0.3 0.0 5 C pz 0.4 0.7 0.7 1.5 0.1 0.0 5 C px 0.2 0.3 0.0 0.5 0.1 0.0 5 C py 0.1 0.5 0.3 0.4 0.5 0.1 5 C dz2 0.0 0.1 0.0 0.1 0.0 0.0 5 C dxz 0.0 0.3 0.0 0.2 0.0 0.0 5 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 5 C dxy 0.0 0.1 0.0 0.0 0.0 0.1 6 C s 0.0 1.3 0.0 0.7 0.1 1.2 6 C pz 0.1 2.0 0.0 0.2 1.3 0.7 6 C px 0.0 0.7 0.0 0.2 0.1 0.3 6 C py 0.0 0.4 0.1 0.1 0.5 1.4 6 C dxz 0.1 0.3 0.0 0.3 0.0 0.0 6 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 6 C dxy 0.0 0.1 0.0 0.1 0.0 0.0 7 C s 0.1 0.1 0.0 0.2 0.0 0.1 7 C pz 0.1 0.5 0.2 0.1 0.3 0.2 7 C px 0.0 0.1 0.0 0.2 0.0 0.0 7 C py 0.2 0.2 0.0 0.2 1.5 0.2 7 C dz2 0.0 0.1 0.0 0.2 0.0 0.0 7 C dxz 0.0 0.2 0.0 0.0 0.0 0.1 7 C dx2y2 0.1 0.0 0.1 0.3 0.0 0.0 7 C dxy 0.0 0.2 0.0 0.0 0.1 0.0 8 C s 0.0 0.8 0.5 0.4 0.9 0.0 8 C pz 0.0 0.0 0.5 0.1 2.2 0.0 8 C px 0.0 0.2 0.4 0.1 0.2 0.1 8 C py 0.2 0.1 0.5 0.1 0.4 0.7 8 C dz2 0.0 0.0 0.0 0.2 0.0 0.0 8 C dxz 0.0 0.0 0.4 0.1 0.1 0.0 8 C dxy 0.0 0.0 0.1 0.1 0.0 0.0 9 C s 0.5 0.0 1.0 1.3 0.3 0.0 9 C pz 0.2 0.0 2.7 0.4 0.2 0.0 9 C px 0.1 0.1 0.6 0.2 0.1 0.1 9 C py 0.0 0.1 0.6 0.2 0.7 0.1 9 C dxz 0.0 0.0 0.3 0.2 0.2 0.0 9 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 9 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 10 C s 0.5 0.7 0.0 1.3 0.4 0.3 10 C pz 0.1 2.3 0.0 0.5 0.7 1.0 10 C px 0.0 0.9 0.1 0.3 0.1 0.4 10 C py 0.1 0.7 0.0 0.3 0.2 0.0 10 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 10 C dyz 0.0 0.2 0.0 0.1 0.2 0.2 10 C dxy 0.0 0.1 0.0 0.0 0.1 0.0 11 C s 0.0 3.8 1.0 3.7 0.8 3.7 11 C pz 0.0 0.3 0.1 0.4 0.7 0.2 11 C px 0.1 0.2 0.0 0.3 0.1 0.0 11 C py 0.3 0.2 0.1 0.6 0.8 0.5 11 C dyz 0.0 0.1 0.0 0.0 0.1 0.1 11 C dx2y2 0.0 0.1 0.0 0.1 0.0 0.0 12 C s 0.2 0.1 0.1 0.4 0.0 0.2 12 C pz 0.0 0.1 0.1 0.2 0.0 0.1 12 C px 0.0 0.7 0.1 0.3 0.0 1.0 12 C py 0.2 0.2 0.0 0.0 0.1 0.1 12 C dz2 0.0 0.2 0.0 0.1 0.0 0.0 12 C dyz 0.1 0.2 0.0 0.1 0.0 0.0 13 O pz 0.1 0.4 0.0 0.1 0.1 0.0 13 O px 0.0 0.1 0.2 0.1 0.1 0.4 13 O py 0.2 0.4 0.1 0.0 0.1 0.0 14 O s 1.7 0.3 0.0 0.0 0.0 0.0 14 O pz 1.3 0.7 0.0 0.1 0.1 0.1 14 O px 0.1 0.0 0.0 0.1 0.0 0.2 14 O py 0.4 0.1 0.1 0.0 0.1 0.0 15 H s 3.9 1.8 1.1 3.4 7.0 0.0 15 H pz 0.7 0.1 0.0 0.2 0.8 0.1 15 H px 0.0 0.0 0.1 0.1 0.3 0.0 15 H py 0.5 0.2 0.0 0.6 0.3 0.1 16 H s 5.8 0.1 3.0 0.2 1.8 6.1 16 H pz 1.3 0.1 0.4 0.1 0.4 0.9 16 H py 0.1 0.0 0.2 0.0 0.0 0.0 17 H s 4.5 1.3 2.0 5.8 0.7 1.8 17 H pz 0.1 0.0 0.2 0.0 0.0 0.0 17 H py 1.1 0.3 0.3 1.2 0.0 0.3 18 H s 4.9 0.2 9.4 0.2 6.5 0.0 18 H pz 0.5 0.1 1.1 0.1 0.3 0.1 18 H px 0.1 0.0 0.2 0.0 0.5 0.0 18 H py 0.3 0.0 0.8 0.0 0.6 0.1 19 H s 4.0 1.6 7.3 0.7 0.0 4.3 19 H pz 0.0 0.1 0.6 0.0 0.0 0.4 19 H px 0.2 0.1 0.2 0.1 0.0 0.2 19 H py 0.7 0.2 0.4 0.1 0.0 0.6 20 H s 4.7 0.8 0.5 2.6 5.1 6.1 20 H px 0.1 0.0 0.1 0.1 0.2 0.1 20 H py 1.0 0.2 0.0 0.4 0.8 1.2 21 H s 1.1 0.2 0.1 0.6 3.8 1.5 21 H px 0.4 0.1 0.0 0.2 0.8 0.5 22 H s 5.2 0.1 1.8 1.3 3.3 9.4 22 H pz 1.2 0.0 0.1 0.3 0.7 1.5 22 H px 0.0 0.0 0.2 0.0 0.1 0.2 22 H py 0.0 0.0 0.1 0.0 0.0 0.0 23 H s 3.8 1.3 9.9 0.2 4.8 0.6 23 H pz 0.9 0.1 0.8 0.1 0.6 0.3 23 H px 0.1 0.2 0.2 0.1 0.2 0.0 23 H py 0.0 0.0 0.9 0.1 0.3 0.0 24 H s 4.1 5.5 2.4 13.2 0.2 0.4 24 H pz 0.3 0.8 0.1 1.7 0.0 0.0 24 H px 0.2 0.2 0.1 0.5 0.0 0.1 24 H py 0.2 0.2 0.1 0.5 0.1 0.0 25 H s 0.1 14.2 0.0 2.1 1.5 10.2 25 H pz 0.0 1.4 0.0 0.4 0.0 1.1 25 H px 0.0 1.0 0.0 0.0 0.3 0.8 25 H py 0.0 0.3 0.0 0.2 0.1 0.1 26 H s 0.0 1.2 4.8 1.0 7.9 0.8 26 H pz 0.0 0.1 0.7 0.3 0.7 0.1 26 H px 0.0 0.1 0.2 0.0 0.3 0.1 26 H py 0.0 0.1 0.2 0.0 0.8 0.0 27 H s 2.3 0.0 15.6 5.9 2.2 0.1 27 H pz 0.2 0.0 1.5 0.8 0.5 0.0 27 H px 0.2 0.0 1.1 0.3 0.0 0.0 27 H py 0.0 0.0 0.3 0.2 0.0 0.0 28 H s 0.3 13.2 0.0 4.1 4.9 4.6 28 H pz 0.0 1.8 0.0 0.5 0.6 0.5 28 H px 0.0 0.3 0.0 0.4 0.1 0.0 28 H py 0.0 0.4 0.0 0.1 0.5 0.6 29 H s 0.0 1.1 1.8 1.4 7.7 7.3 29 H pz 0.0 0.4 0.4 0.4 1.2 1.2 29 H px 0.0 0.1 0.1 0.1 0.2 0.2 29 H py 0.0 0.0 0.0 0.0 0.3 0.4 30 H s 0.1 6.5 1.0 7.4 0.1 4.8 30 H px 0.0 1.4 0.3 1.5 0.0 1.1 31 H s 0.0 5.8 0.7 7.2 0.5 2.5 31 H pz 0.0 0.8 0.2 0.9 0.2 0.5 31 H px 0.0 0.3 0.0 0.5 0.0 0.2 31 H py 0.0 0.2 0.0 0.2 0.0 0.0 32 H s 16.4 4.7 0.5 0.7 0.0 0.0 32 H pz 2.1 0.5 0.1 0.1 0.0 0.0 32 H px 0.3 0.2 0.0 0.0 0.0 0.0 32 H py 0.7 0.3 0.0 0.1 0.0 0.0 66 67 68 69 70 71 0.11997 0.12948 0.13274 0.13590 0.14228 0.15310 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 6.2 0.3 0.6 0.0 0.3 1.0 0 C pz 0.5 0.1 4.6 0.0 0.8 0.3 0 C px 0.8 0.2 0.2 0.0 0.2 0.5 0 C py 0.1 4.3 0.1 0.0 0.7 0.4 0 C dz2 0.1 0.3 0.2 0.0 0.0 0.0 0 C dxz 0.1 0.1 0.2 0.0 0.1 0.0 0 C dyz 0.0 0.1 0.2 0.0 0.0 0.0 0 C dx2y2 0.0 0.2 0.2 0.0 0.0 0.1 0 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 1 C s 0.0 0.1 1.9 0.5 0.3 0.3 1 C pz 0.4 0.4 0.2 0.1 0.0 0.0 1 C px 0.6 0.6 0.1 0.3 0.7 0.3 1 C py 0.1 0.0 0.7 0.0 1.1 1.4 1 C dz2 0.1 0.0 0.1 0.0 0.4 0.0 1 C dxz 0.1 0.4 0.3 0.0 0.2 0.0 1 C dyz 0.1 0.2 0.0 0.0 0.0 0.1 1 C dx2y2 0.2 0.3 0.0 0.0 0.0 0.2 1 C dxy 0.0 0.0 0.1 0.0 0.1 0.0 2 C s 3.5 0.3 1.3 0.0 2.6 0.0 2 C pz 0.1 0.3 1.4 0.0 0.4 0.1 2 C px 0.4 2.4 1.0 0.2 0.5 0.0 2 C py 0.0 4.5 0.1 0.1 0.1 0.1 2 C dz2 0.0 0.0 0.1 0.0 0.2 0.1 2 C dxz 0.0 0.0 0.1 0.0 0.1 0.0 2 C dx2y2 0.0 0.9 0.3 0.1 0.0 0.0 2 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 3 C s 1.2 1.3 0.2 0.4 0.2 3.0 3 C pz 0.3 0.6 1.9 0.2 1.2 0.0 3 C px 0.2 0.4 0.1 0.1 0.1 0.1 3 C py 0.3 0.2 0.1 0.1 0.0 0.6 3 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 3 C dxz 0.0 0.2 0.2 0.0 0.1 0.1 3 C dyz 0.0 0.1 0.1 0.0 0.1 0.0 4 C s 0.5 0.0 0.2 0.0 0.1 0.5 4 C pz 0.1 0.4 0.0 0.0 0.5 0.4 4 C px 0.1 0.1 0.1 0.0 0.0 0.4 4 C py 0.0 1.0 0.0 0.2 0.6 0.9 4 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 4 C dxz 0.0 0.1 0.1 0.0 0.3 0.0 4 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.2 5 C s 0.5 0.4 1.1 0.0 0.1 0.3 5 C pz 0.1 0.2 1.0 0.2 0.4 0.3 5 C px 0.1 0.1 0.3 0.0 0.0 0.5 5 C py 0.2 0.5 0.4 0.2 0.8 1.1 5 C dz2 0.0 0.0 0.0 0.0 0.1 0.4 6 C s 0.7 0.1 0.4 0.9 0.5 0.2 6 C pz 0.3 0.1 0.0 0.2 0.9 0.1 6 C px 0.4 0.0 0.1 0.2 0.1 0.0 6 C py 0.3 0.5 0.0 0.2 0.6 0.8 6 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 6 C dyz 0.1 0.0 0.0 0.0 0.2 0.0 7 C s 0.5 0.1 0.0 0.1 0.0 0.3 7 C pz 0.0 0.2 0.1 0.2 0.3 0.2 7 C px 0.2 0.2 0.0 0.2 0.3 0.2 7 C py 0.2 0.5 0.2 0.1 0.9 0.2 7 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 7 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 7 C dx2y2 0.2 0.1 0.0 0.0 0.0 0.0 8 C s 0.9 0.3 0.5 0.2 0.1 0.3 8 C pz 0.9 0.1 0.6 0.0 0.3 0.6 8 C px 0.4 0.2 0.2 0.2 0.1 0.3 8 C py 0.3 1.3 0.4 0.1 1.4 0.3 8 C dyz 0.3 0.0 0.0 0.0 0.0 0.0 9 C s 0.3 0.3 0.4 0.1 0.6 1.3 9 C pz 0.1 0.4 0.5 0.2 0.7 1.1 9 C px 0.0 0.4 0.0 0.0 0.6 0.2 9 C py 0.4 0.5 0.3 0.2 3.4 0.7 9 C dyz 0.1 0.1 0.0 0.0 0.0 0.3 10 C s 0.4 0.0 0.2 0.1 0.8 0.7 10 C pz 0.1 0.0 0.2 0.1 1.7 1.2 10 C px 0.2 0.2 0.2 0.5 0.1 0.2 10 C py 0.1 0.1 0.0 0.1 0.2 0.1 10 C dxz 0.0 0.0 0.0 0.1 0.1 0.2 10 C dyz 0.1 0.0 0.0 0.0 0.5 0.0 10 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.1 10 C dxy 0.0 0.1 0.0 0.6 0.1 0.0 11 C s 0.0 0.0 0.6 0.2 0.6 0.3 11 C pz 1.1 0.1 0.2 3.0 1.6 4.2 11 C px 0.5 0.3 0.2 9.0 0.0 1.7 11 C py 0.1 0.2 0.2 1.5 0.4 0.2 11 C dz2 0.0 0.0 0.0 0.5 0.0 0.3 11 C dxz 0.0 0.0 0.0 0.4 0.0 0.3 11 C dyz 0.1 0.0 0.0 0.2 0.4 0.1 11 C dx2y2 0.0 0.0 0.0 0.5 0.0 0.1 11 C dxy 0.0 0.1 0.0 0.2 0.0 0.0 12 C s 0.1 0.1 0.1 0.2 0.6 0.0 12 C pz 0.0 0.1 0.1 0.0 0.3 0.1 12 C px 0.2 0.1 0.1 0.2 0.1 0.5 12 C py 0.0 0.0 0.0 0.3 0.0 0.1 12 C dx2y2 0.0 0.0 0.0 0.1 0.1 0.0 13 O s 0.0 0.0 0.0 0.0 0.0 0.1 13 O py 0.1 0.0 0.0 0.0 0.0 0.2 14 O pz 0.0 0.0 0.1 0.2 0.1 0.1 14 O px 0.0 0.0 0.0 0.0 0.0 0.1 14 O py 0.0 0.0 0.0 0.2 0.2 0.0 15 H s 10.6 4.8 1.6 0.1 2.2 0.1 15 H pz 0.7 1.0 0.0 0.0 0.2 0.0 15 H px 0.8 0.2 0.0 0.0 0.1 0.0 15 H py 1.3 0.0 0.6 0.0 0.1 0.0 16 H s 2.5 2.4 17.1 0.0 1.6 2.1 16 H pz 0.6 0.7 2.5 0.0 0.2 0.3 16 H px 0.0 0.2 0.7 0.0 0.1 0.2 16 H py 0.0 0.5 0.4 0.0 0.1 0.1 17 H s 9.7 8.6 0.3 0.0 2.0 2.6 17 H pz 0.0 0.2 0.6 0.0 0.1 0.1 17 H px 0.1 0.1 0.0 0.0 0.2 0.1 17 H py 2.2 1.2 0.1 0.0 0.3 0.3 18 H s 0.2 2.3 5.7 2.2 4.2 1.5 18 H pz 0.0 0.2 0.6 0.2 0.9 0.2 18 H px 0.4 0.1 0.1 0.1 0.2 0.3 18 H py 0.0 0.1 0.2 0.2 0.1 0.0 19 H s 2.5 3.5 0.2 0.0 6.1 0.2 19 H pz 0.3 0.2 0.1 0.0 1.1 0.1 19 H px 0.2 1.4 0.0 0.0 0.3 0.0 19 H py 0.2 0.0 0.2 0.0 0.4 0.0 20 H s 2.4 11.7 0.2 0.9 3.2 0.2 20 H pz 0.1 0.2 0.1 0.0 0.0 0.0 20 H px 0.0 0.1 0.1 0.0 0.0 0.0 20 H py 0.7 1.7 0.0 0.2 0.8 0.0 21 H s 6.4 11.9 6.9 0.3 0.4 0.0 21 H pz 0.0 0.0 0.3 0.0 0.0 0.0 21 H px 1.2 2.6 1.4 0.1 0.1 0.0 21 H py 0.0 0.5 0.0 0.0 0.0 0.0 22 H s 4.8 5.5 2.3 2.0 1.5 3.1 22 H pz 1.0 0.8 0.1 0.3 0.1 0.8 22 H px 0.0 0.2 0.4 0.0 0.1 0.0 22 H py 0.2 0.3 0.2 0.1 0.2 0.1 23 H s 0.6 0.2 4.8 0.0 3.6 5.2 23 H pz 0.3 0.0 0.3 0.0 0.3 0.6 23 H px 0.0 0.1 0.4 0.0 0.0 0.3 23 H py 0.1 0.1 0.3 0.0 0.5 0.4 24 H s 0.1 1.7 8.4 0.0 1.4 1.8 24 H pz 0.0 0.1 0.8 0.0 0.5 0.7 24 H px 0.0 0.1 0.5 0.0 0.0 0.0 24 H py 0.0 0.2 0.4 0.0 0.0 0.0 25 H s 3.7 0.1 0.8 2.3 2.9 0.0 25 H pz 0.8 0.0 0.0 0.3 0.5 0.0 25 H px 0.1 0.0 0.2 0.1 0.0 0.0 25 H py 0.1 0.0 0.0 0.0 0.4 0.1 26 H s 6.4 0.4 4.1 0.6 0.2 2.8 26 H pz 0.8 0.2 0.7 0.1 0.1 0.1 26 H px 0.2 0.0 0.1 0.1 0.0 0.4 26 H py 0.5 0.0 0.1 0.0 0.0 0.4 27 H s 0.5 1.3 1.2 0.0 10.2 5.5 27 H pz 0.0 0.1 0.2 0.0 1.5 0.7 27 H px 0.1 0.1 0.0 0.0 0.7 0.2 27 H py 0.0 0.2 0.1 0.0 0.0 0.5 28 H s 0.8 0.2 1.6 2.1 5.1 6.7 28 H pz 0.1 0.0 0.2 0.1 0.5 0.8 28 H px 0.1 0.0 0.0 0.3 0.2 0.3 28 H py 0.1 0.0 0.1 0.1 0.8 0.2 29 H s 3.1 0.0 0.1 0.2 5.0 8.5 29 H pz 0.4 0.0 0.0 0.5 0.5 1.1 29 H px 0.0 0.0 0.0 1.1 0.1 0.1 29 H py 0.2 0.0 0.0 0.0 0.8 0.4 30 H s 1.7 0.6 2.2 17.1 0.7 8.4 30 H pz 0.1 0.0 0.0 0.8 0.1 0.5 30 H px 0.3 0.1 0.5 2.7 0.1 1.8 30 H py 0.0 0.1 0.0 0.2 0.1 0.1 31 H s 0.6 1.2 1.4 31.8 1.9 3.9 31 H pz 0.0 0.1 0.1 4.7 0.1 0.0 31 H px 0.2 0.0 0.2 0.3 0.1 1.2 31 H py 0.1 0.0 0.1 1.4 0.1 0.4 32 H s 0.0 0.0 0.2 0.6 0.0 0.0 72 73 74 75 76 77 0.15801 0.16068 0.17242 0.17644 0.18048 0.19463 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.1 0.2 0.1 0.3 0.0 0 C pz 0.5 0.4 3.0 2.5 0.7 0.4 0 C px 0.2 0.3 0.2 0.1 0.7 0.0 0 C py 1.0 0.3 4.3 2.1 0.3 0.0 0 C dz2 0.1 0.0 0.0 0.6 0.0 0.0 0 C dxz 0.0 0.0 0.2 0.1 0.1 0.0 0 C dyz 0.1 0.0 0.6 0.0 0.1 0.0 0 C dx2y2 0.0 0.1 0.3 0.1 0.2 0.0 0 C dxy 0.1 0.0 0.5 0.2 0.0 0.0 1 C s 2.4 2.9 0.5 0.7 1.3 0.1 1 C pz 1.2 0.0 0.1 0.1 0.2 0.0 1 C px 0.3 0.2 0.3 0.2 0.1 0.0 1 C py 0.6 0.2 0.0 0.0 1.0 0.1 1 C dz2 0.4 0.0 0.2 0.1 0.0 0.0 1 C dxz 0.0 0.1 0.1 0.2 0.0 0.0 1 C dyz 0.1 0.0 0.3 0.0 0.2 0.0 1 C dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 1 C dxy 0.0 0.0 0.6 0.2 0.1 0.0 2 C s 0.0 0.1 0.0 0.0 0.2 0.1 2 C pz 0.2 0.5 0.7 0.1 0.3 0.1 2 C px 5.0 2.8 0.8 0.4 0.1 0.8 2 C py 0.4 0.1 4.4 3.6 0.4 0.1 2 C dz2 0.0 0.2 0.2 0.2 0.0 0.0 2 C dxz 0.0 0.0 0.2 0.1 0.1 0.0 2 C dyz 0.1 0.0 0.5 0.1 0.0 0.0 2 C dx2y2 0.4 0.3 0.1 0.1 0.0 0.1 2 C dxy 0.1 0.0 0.3 0.1 0.0 0.0 3 C s 2.8 0.0 0.2 0.2 0.9 0.1 3 C pz 1.5 0.5 0.3 3.4 1.3 0.3 3 C px 0.2 0.6 0.9 0.4 0.6 0.0 3 C py 0.9 0.7 0.2 0.6 0.3 0.2 3 C dz2 0.3 0.0 0.1 0.1 0.0 0.0 3 C dxz 0.1 0.0 0.0 0.1 0.1 0.0 3 C dyz 0.2 0.1 0.1 0.2 0.3 0.0 3 C dx2y2 0.3 0.4 0.2 0.0 0.2 0.0 3 C dxy 0.0 0.4 0.0 0.1 0.1 0.0 4 C s 0.6 0.1 0.1 0.8 0.5 0.2 4 C pz 0.3 0.9 0.0 0.1 0.3 0.0 4 C px 0.1 0.2 0.5 0.0 0.9 0.2 4 C py 0.1 5.7 0.0 0.0 0.4 0.1 4 C dz2 0.0 0.0 0.1 0.1 0.1 0.0 4 C dxz 0.1 0.0 0.0 0.1 0.1 0.0 4 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 4 C dx2y2 0.2 0.1 0.1 0.0 0.2 0.0 4 C dxy 0.1 0.5 0.0 0.1 0.0 0.0 5 C s 0.4 0.2 0.1 0.7 1.1 0.2 5 C pz 0.1 3.2 0.2 0.5 0.9 0.3 5 C px 0.0 0.2 0.1 0.3 0.4 0.2 5 C py 0.3 7.0 0.1 0.1 0.7 0.1 5 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 5 C dyz 0.0 0.2 0.0 0.0 0.2 0.0 5 C dx2y2 0.0 0.1 0.0 0.0 0.1 0.0 6 C s 0.5 0.1 0.2 0.3 2.0 0.9 6 C pz 0.2 1.7 0.7 0.8 0.1 0.1 6 C px 0.4 0.0 0.2 0.4 0.7 0.1 6 C py 0.8 6.9 0.0 0.0 0.1 0.5 6 C dz2 0.1 0.1 0.0 0.1 0.1 0.2 6 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 6 C dyz 0.0 0.1 0.0 0.1 0.1 0.0 7 C s 0.3 0.0 0.1 0.3 0.2 4.5 7 C pz 0.2 1.6 0.1 0.1 0.1 0.7 7 C px 0.0 0.1 0.1 0.4 0.9 1.7 7 C py 0.7 5.8 0.0 0.2 0.4 0.4 7 C dz2 0.0 0.0 0.0 0.0 0.4 0.0 7 C dxz 0.0 0.1 0.0 0.0 0.2 0.1 7 C dyz 0.1 0.0 0.0 0.0 0.3 0.5 7 C dx2y2 0.0 0.0 0.0 0.2 0.0 1.3 7 C dxy 0.0 0.2 0.0 0.0 0.2 0.4 8 C s 0.8 0.3 0.5 0.5 0.1 2.0 8 C pz 0.2 0.7 0.3 0.2 0.5 0.2 8 C px 0.1 0.0 0.0 0.0 0.9 0.3 8 C py 1.2 5.1 0.0 0.0 0.1 0.4 8 C dz2 0.0 0.2 0.0 0.0 0.3 0.1 8 C dyz 0.0 0.1 0.0 0.0 0.1 0.6 8 C dx2y2 0.2 0.0 0.0 0.0 0.3 0.0 9 C s 1.0 0.1 0.2 0.3 0.4 0.0 9 C pz 0.3 1.7 0.3 0.1 0.1 0.0 9 C px 0.1 0.1 0.2 0.5 0.3 0.0 9 C py 0.2 5.0 0.0 0.1 0.2 0.1 9 C dz2 0.0 0.2 0.1 0.0 0.0 0.0 9 C dyz 0.2 0.0 0.0 0.0 0.0 0.0 9 C dx2y2 0.0 0.1 0.1 0.0 0.1 0.0 10 C s 0.1 0.0 0.3 1.0 0.1 10.6 10 C pz 0.7 0.1 0.2 0.3 0.8 2.5 10 C px 0.1 0.0 0.1 0.4 0.4 1.3 10 C py 0.2 0.6 0.1 0.0 2.0 1.6 10 C dz2 0.1 0.2 0.0 0.0 0.2 0.4 10 C dxz 0.0 0.1 0.0 0.1 0.2 0.3 10 C dyz 0.2 0.0 0.1 0.0 0.1 1.0 10 C dx2y2 0.0 0.1 0.0 0.1 0.5 0.0 10 C dxy 0.0 0.2 0.0 0.0 0.1 0.2 11 C s 0.0 0.1 0.3 0.2 0.5 1.5 11 C pz 0.1 0.1 0.6 0.0 1.5 0.1 11 C px 0.7 1.7 0.1 0.1 1.8 0.8 11 C py 0.1 0.6 0.3 0.3 1.1 7.1 11 C dz2 0.0 0.0 0.0 0.0 0.0 0.4 11 C dxz 0.0 0.0 0.0 0.0 0.1 0.1 11 C dyz 0.1 0.0 0.1 0.0 0.0 0.4 11 C dx2y2 0.0 0.1 0.1 0.0 0.5 0.6 11 C dxy 0.0 0.0 0.0 0.1 0.0 0.8 12 C s 0.2 0.6 0.2 0.3 0.2 15.4 12 C pz 0.1 0.4 0.1 0.1 0.1 0.4 12 C px 0.0 0.3 0.0 0.0 0.0 0.2 12 C py 0.3 0.1 0.0 0.1 0.3 2.4 12 C dz2 0.0 0.1 0.0 0.0 0.1 0.3 12 C dxz 0.0 0.0 0.0 0.0 0.0 0.6 12 C dx2y2 0.1 0.0 0.0 0.0 0.1 2.8 12 C dxy 0.1 0.0 0.0 0.0 0.1 1.3 13 O s 0.0 0.2 0.0 0.0 0.0 0.8 13 O pz 0.0 0.0 0.0 0.0 0.1 0.3 13 O px 0.1 0.4 0.0 0.0 0.0 0.0 13 O py 0.0 0.0 0.0 0.0 0.0 0.4 14 O s 0.0 0.0 0.0 0.0 0.0 1.4 14 O pz 0.0 0.0 0.0 0.0 0.0 0.3 14 O px 0.1 0.0 0.0 0.0 0.2 1.1 14 O py 0.1 0.0 0.0 0.0 0.2 4.2 14 O dz2 0.0 0.0 0.0 0.0 0.0 0.2 15 H s 0.5 0.0 17.7 0.4 1.0 0.4 15 H pz 0.2 0.1 1.2 0.1 0.0 0.0 15 H px 0.0 0.0 2.6 0.0 0.0 0.0 15 H py 0.0 0.1 0.8 0.3 0.1 0.1 16 H s 0.4 2.1 2.0 6.9 2.3 0.7 16 H pz 0.1 0.4 0.1 1.4 0.3 0.1 16 H px 0.0 0.1 0.0 0.3 0.4 0.0 16 H py 0.1 0.0 0.9 0.0 0.1 0.0 17 H s 3.9 0.6 5.3 8.9 0.8 0.1 17 H pz 0.1 0.0 0.6 0.1 0.2 0.0 17 H px 0.4 0.0 0.3 0.7 0.0 0.0 17 H py 0.6 0.1 0.7 1.7 0.0 0.0 18 H s 7.2 2.9 0.3 1.5 4.6 0.0 18 H pz 0.2 0.3 0.0 0.3 0.3 0.0 18 H px 0.0 0.1 0.5 0.0 0.3 0.0 18 H py 1.8 0.5 0.0 0.1 0.6 0.0 19 H s 8.3 3.9 11.1 2.7 0.0 0.1 19 H pz 1.0 0.7 1.9 0.7 0.0 0.0 19 H px 0.0 0.0 0.4 0.4 0.0 0.1 19 H py 0.8 0.3 0.4 0.0 0.0 0.1 20 H s 0.0 1.0 7.2 9.7 2.2 0.4 20 H pz 0.1 0.1 0.5 0.1 0.0 0.0 20 H px 0.8 0.2 0.4 0.1 0.1 0.0 20 H py 0.1 0.4 1.1 1.9 0.3 0.1 21 H s 11.3 4.2 1.1 1.2 0.1 2.1 21 H pz 0.1 0.0 0.2 0.0 0.1 0.0 21 H px 2.1 0.9 0.2 0.2 0.0 0.6 21 H py 0.2 0.0 0.5 0.3 0.1 0.0 22 H s 0.9 1.3 0.3 6.3 4.7 0.8 22 H pz 0.0 0.2 0.0 0.6 0.8 0.1 22 H px 0.0 0.0 0.1 0.4 0.6 0.0 22 H py 0.0 0.2 0.1 0.6 0.2 0.1 23 H s 7.9 1.2 1.2 4.6 0.8 0.1 23 H pz 0.3 0.0 0.1 0.4 0.0 0.0 23 H px 0.3 0.4 0.2 0.2 0.0 0.0 23 H py 2.1 0.1 0.1 0.5 0.2 0.0 24 H s 0.8 0.4 0.7 4.1 9.1 0.6 24 H pz 0.1 0.0 0.1 0.7 1.9 0.1 24 H px 0.0 0.0 0.0 0.1 0.5 0.0 24 H py 0.0 0.8 0.1 0.1 0.2 0.0 25 H s 3.5 0.1 2.8 4.5 6.2 0.8 25 H pz 0.9 0.2 0.4 0.7 1.3 0.0 25 H px 0.0 0.0 0.1 0.2 0.2 0.0 25 H py 0.0 0.7 0.1 0.2 0.2 0.1 26 H s 1.1 1.5 1.5 1.6 2.7 0.7 26 H pz 0.3 0.7 0.3 0.2 0.8 0.0 26 H px 0.1 0.1 0.0 0.0 0.0 0.0 26 H py 0.0 0.2 0.0 0.0 0.2 0.1 27 H s 0.6 0.1 0.5 0.4 0.0 0.0 27 H pz 0.2 0.3 0.2 0.2 0.0 0.0 27 H px 0.0 0.0 0.0 0.1 0.0 0.0 27 H py 0.0 0.5 0.1 0.1 0.0 0.0 28 H s 2.6 0.0 0.4 1.9 4.4 1.4 28 H pz 0.4 0.1 0.0 0.1 0.7 0.0 28 H px 0.1 0.0 0.1 0.4 0.8 0.0 28 H py 0.2 0.0 0.1 0.2 0.0 0.0 29 H s 0.1 0.0 2.6 0.2 5.3 0.6 29 H pz 0.0 0.0 0.3 0.0 0.6 0.1 29 H px 0.1 0.3 0.0 0.0 0.0 0.0 29 H py 0.0 0.0 0.4 0.1 0.7 0.1 30 H s 1.9 3.2 0.0 0.7 3.1 1.1 30 H pz 0.0 0.1 0.1 0.0 0.3 0.1 30 H px 0.3 0.6 0.0 0.2 0.7 0.3 30 H py 0.0 0.0 0.0 0.1 0.0 1.4 31 H s 0.5 0.9 0.3 0.1 0.3 0.2 31 H pz 0.1 0.1 0.0 0.0 0.0 0.0 31 H px 0.0 0.0 0.1 0.0 0.7 0.3 31 H py 0.1 0.1 0.0 0.0 0.0 1.1 32 H s 0.1 0.0 0.0 0.1 0.2 2.3 32 H pz 0.0 0.0 0.0 0.0 0.1 0.7 78 79 80 81 82 83 0.19762 0.22517 0.22732 0.23922 0.24397 0.25671 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 1.3 0.4 0.0 0.1 0.7 0 C pz 1.0 0.4 1.6 0.0 0.1 0.0 0 C px 0.6 8.0 4.0 0.8 2.5 9.6 0 C py 0.2 0.9 0.1 0.2 0.5 1.4 0 C dz2 0.1 0.6 0.7 0.1 0.3 0.2 0 C dxz 0.1 0.1 0.9 0.0 0.0 0.0 0 C dyz 0.2 0.0 0.2 0.0 0.0 0.0 0 C dx2y2 0.1 1.2 0.4 0.0 0.1 2.7 0 C dxy 0.0 0.0 0.1 0.1 0.0 0.9 1 C s 0.0 0.6 10.6 1.1 0.5 3.3 1 C pz 0.0 0.2 14.3 0.1 0.6 4.4 1 C px 1.4 8.9 1.0 1.3 2.9 6.5 1 C py 0.2 2.4 0.2 4.0 2.3 9.6 1 C dz2 0.1 0.1 0.7 0.0 0.1 2.6 1 C dxz 0.0 0.1 0.7 0.0 0.0 0.1 1 C dyz 0.1 0.0 0.9 0.1 0.1 0.0 1 C dx2y2 0.4 1.6 0.2 0.9 1.1 0.0 1 C dxy 0.0 0.1 0.1 0.1 0.0 0.8 2 C s 0.2 0.0 2.4 0.0 0.1 0.3 2 C pz 0.1 0.4 14.0 0.2 0.9 5.2 2 C px 0.8 0.5 4.0 0.2 0.0 0.1 2 C py 0.3 0.5 2.0 0.2 0.6 0.1 2 C dz2 0.1 0.0 2.6 0.1 0.1 1.0 2 C dxz 0.1 0.6 1.3 0.0 0.0 0.1 2 C dyz 0.0 0.1 0.8 0.3 0.3 0.0 2 C dxy 0.0 0.0 0.5 0.1 0.0 0.1 3 C s 0.2 1.0 0.4 0.3 0.2 2.2 3 C pz 1.2 0.3 0.3 0.4 0.2 0.3 3 C px 0.1 1.5 0.4 1.0 2.4 2.7 3 C py 0.0 4.2 0.8 4.5 3.7 6.7 3 C dz2 0.2 1.5 0.1 0.2 0.0 0.2 3 C dxz 0.3 0.0 0.3 0.0 0.0 0.0 3 C dyz 0.2 0.3 0.7 0.1 0.2 0.0 3 C dx2y2 0.0 0.0 0.1 1.0 1.4 0.7 3 C dxy 0.1 0.0 0.0 0.1 0.0 0.9 4 C s 0.1 6.8 1.3 0.8 2.9 0.1 4 C pz 0.3 0.2 0.9 0.1 0.5 1.9 4 C px 0.0 0.0 0.1 0.3 1.1 0.0 4 C py 0.1 0.4 1.4 0.1 0.7 2.3 4 C dz2 0.0 0.3 0.0 0.0 0.2 0.0 4 C dxz 0.2 0.0 0.3 0.0 0.0 0.1 4 C dyz 0.0 1.3 0.0 0.0 0.0 0.0 4 C dx2y2 0.0 0.6 0.1 0.1 0.3 0.1 4 C dxy 0.0 0.1 0.0 0.2 0.0 0.8 5 C s 1.1 1.1 0.3 0.3 0.9 0.1 5 C pz 0.1 1.0 0.5 0.2 0.2 0.1 5 C px 0.0 0.9 0.0 0.0 0.2 0.2 5 C py 0.0 0.2 0.0 0.2 0.9 0.7 5 C dz2 0.0 0.2 0.0 0.0 0.1 0.0 5 C dxz 0.0 0.4 0.2 0.1 0.4 0.0 5 C dyz 0.0 0.0 0.0 0.0 0.1 0.4 5 C dx2y2 0.2 0.2 0.1 0.0 0.2 0.0 5 C dxy 0.0 0.1 0.0 0.0 0.1 0.0 6 C s 0.3 0.4 0.0 0.0 0.0 0.2 6 C pz 0.3 0.1 0.1 0.0 0.4 0.1 6 C px 0.1 0.6 0.1 0.3 1.3 0.1 6 C py 0.2 0.3 0.2 0.5 0.1 0.3 6 C dz2 0.1 0.0 0.0 0.0 0.3 0.0 6 C dxz 0.0 0.5 0.2 0.1 0.2 0.0 6 C dx2y2 0.2 0.0 0.0 0.1 0.3 0.0 6 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 7 C s 0.0 3.3 0.6 1.0 4.9 0.7 7 C pz 0.5 0.1 0.0 0.4 0.7 0.0 7 C px 0.4 0.3 0.0 0.3 0.2 0.0 7 C py 0.2 0.2 0.1 1.7 0.3 0.7 7 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 7 C dxz 0.1 0.1 0.0 0.2 0.3 0.0 7 C dyz 0.0 0.1 0.0 0.1 0.5 0.1 7 C dx2y2 0.0 0.6 0.1 0.2 0.2 0.1 7 C dxy 0.0 0.0 0.0 0.1 0.1 0.0 8 C s 2.7 0.6 0.2 0.0 1.1 0.0 8 C pz 1.2 0.8 0.1 2.3 0.2 0.3 8 C px 0.3 0.1 0.0 0.0 1.1 0.4 8 C py 0.6 0.1 0.0 2.5 1.5 0.4 8 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 8 C dxz 0.0 0.7 0.1 0.2 0.4 0.1 8 C dyz 0.2 0.0 0.0 0.1 0.1 0.0 8 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 8 C dxy 0.0 0.1 0.0 0.0 0.2 0.1 9 C s 1.8 1.0 0.3 0.1 0.0 0.3 9 C pz 0.8 0.2 0.0 0.3 0.5 0.0 9 C px 0.4 1.8 0.6 0.0 0.0 0.1 9 C py 0.0 0.7 0.7 0.7 0.2 1.1 9 C dz2 0.0 0.3 0.0 0.0 0.0 0.4 9 C dxz 0.0 0.6 0.1 0.3 0.3 0.2 9 C dyz 0.1 0.3 0.1 0.0 0.0 0.1 9 C dx2y2 0.1 0.2 0.1 0.0 0.0 0.0 9 C dxy 0.1 0.0 0.0 0.0 0.4 0.0 10 C s 0.0 0.0 0.0 0.6 1.0 0.1 10 C pz 1.5 0.4 0.1 3.8 0.2 0.3 10 C px 0.1 2.8 0.3 0.8 4.3 0.6 10 C py 2.0 0.2 0.0 7.8 5.6 0.1 10 C dz2 0.2 0.2 0.1 2.4 0.0 0.3 10 C dxz 0.1 0.1 0.0 0.2 0.1 0.0 10 C dyz 0.6 0.0 0.0 0.1 0.0 0.0 10 C dx2y2 0.2 0.5 0.0 0.1 1.7 0.0 10 C dxy 0.0 0.0 0.0 0.2 0.1 0.0 11 C s 0.7 0.1 0.0 0.3 0.5 0.0 11 C pz 2.0 0.1 0.0 0.5 0.3 0.0 11 C px 0.6 0.0 0.0 1.5 0.4 0.1 11 C py 0.9 0.5 0.0 5.4 8.4 0.0 11 C dz2 0.0 0.1 0.0 0.1 0.8 0.0 11 C dxz 0.1 0.0 0.0 0.2 0.0 0.0 11 C dyz 0.6 0.0 0.0 0.0 0.0 0.0 11 C dx2y2 0.4 0.1 0.0 0.7 1.4 0.0 11 C dxy 0.0 0.0 0.0 0.7 0.2 0.0 12 C s 1.2 1.1 0.1 12.2 1.6 0.7 12 C pz 0.6 0.7 0.1 2.4 0.7 0.3 12 C px 0.1 0.3 0.0 0.2 0.2 0.0 12 C py 0.2 0.4 0.1 0.8 0.8 0.4 12 C dz2 0.1 0.1 0.0 2.3 0.2 0.2 12 C dxz 0.2 0.0 0.0 0.6 0.2 0.0 12 C dyz 0.0 0.0 0.0 0.4 0.3 0.0 12 C dx2y2 0.0 0.1 0.0 0.9 0.0 0.0 13 O s 0.0 0.4 0.0 2.2 0.1 0.2 13 O pz 0.3 0.1 0.0 1.3 0.0 0.2 13 O px 0.2 0.0 0.0 0.1 0.2 0.0 13 O py 0.0 0.0 0.0 0.2 0.8 0.0 14 O s 0.0 0.0 0.0 0.1 0.1 0.0 14 O pz 0.1 0.0 0.0 0.3 0.2 0.0 14 O py 0.1 0.2 0.0 0.8 0.1 0.0 14 O dz2 0.0 0.0 0.0 0.1 0.0 0.0 15 H s 1.6 0.9 0.6 0.3 0.8 0.4 15 H pz 0.0 0.7 0.2 0.2 0.3 0.0 15 H px 0.6 0.4 0.1 0.1 0.1 0.4 15 H py 0.1 0.1 0.1 0.0 0.1 1.0 16 H s 1.5 1.4 0.2 0.2 0.2 0.6 16 H pz 0.3 0.6 0.1 0.1 0.1 0.0 16 H px 0.0 0.5 1.4 0.0 0.1 0.4 16 H py 0.1 0.0 0.1 0.1 0.1 0.4 17 H s 0.1 1.6 0.0 0.0 0.6 0.6 17 H pz 0.2 0.0 0.7 0.0 0.0 0.0 17 H px 0.0 0.6 0.3 0.0 0.0 2.2 17 H py 0.0 0.0 0.0 0.0 0.2 0.4 18 H s 1.4 0.0 2.3 0.2 0.3 0.6 18 H pz 0.2 0.0 0.2 0.0 0.0 1.6 18 H px 0.1 1.0 0.1 0.4 0.6 0.2 18 H py 0.4 0.2 1.2 0.2 0.1 0.5 19 H s 0.6 0.7 0.3 0.2 0.0 2.5 19 H pz 0.2 0.0 0.5 0.0 0.0 0.0 19 H px 0.0 0.0 0.7 0.1 0.1 0.5 19 H py 0.0 0.3 0.3 0.0 0.3 0.7 20 H s 1.0 0.1 0.5 0.1 0.5 0.7 20 H pz 0.0 0.3 1.5 0.2 0.3 0.1 20 H px 0.0 0.1 1.0 0.1 0.0 0.1 20 H py 0.2 0.0 0.0 0.0 0.1 0.3 21 H s 0.3 0.4 1.3 0.3 0.1 0.3 21 H pz 0.1 0.7 1.8 0.0 0.0 0.8 21 H px 0.1 0.2 0.2 0.1 0.0 0.0 21 H py 0.0 0.0 0.4 0.1 0.1 0.0 22 H s 1.6 1.3 0.1 0.3 0.5 0.1 22 H pz 0.2 1.0 0.0 0.1 0.1 0.0 22 H px 0.1 0.3 0.0 0.3 0.4 0.2 22 H py 0.0 0.4 0.4 0.5 0.5 0.3 23 H s 2.3 0.6 3.3 0.0 0.3 0.1 23 H pz 0.0 1.3 0.0 0.2 0.4 0.1 23 H px 0.5 0.4 0.9 0.1 0.5 0.6 23 H py 0.5 0.1 0.1 0.4 0.2 0.5 24 H s 2.4 0.1 0.1 0.1 0.2 0.3 24 H pz 0.4 0.4 0.0 0.0 0.0 0.0 24 H px 0.2 0.8 0.1 0.0 0.0 0.0 24 H py 0.1 0.0 0.0 0.0 0.1 0.3 25 H s 1.7 0.4 0.3 0.2 0.3 0.1 25 H pz 0.1 0.0 0.0 0.1 0.4 0.0 25 H px 0.4 0.1 0.1 0.1 0.7 0.0 25 H py 0.0 0.1 0.1 0.2 0.0 0.1 26 H s 14.5 0.7 0.0 0.4 1.7 0.4 26 H pz 3.0 0.0 0.0 0.0 0.5 0.2 26 H px 0.7 0.4 0.0 0.1 0.3 0.1 26 H py 0.5 0.0 0.0 0.1 0.3 0.0 27 H s 9.9 2.3 0.0 0.6 0.8 0.3 27 H pz 1.4 1.2 0.0 0.0 0.0 0.2 27 H px 0.9 0.4 0.1 0.0 0.1 0.0 27 H py 0.3 0.5 0.1 0.0 0.1 0.1 28 H s 0.6 0.1 0.0 0.2 0.1 0.0 28 H pz 0.2 0.1 0.0 0.9 0.0 0.1 28 H px 0.0 0.8 0.1 0.4 1.4 0.2 28 H py 0.6 0.0 0.0 1.3 0.8 0.0 29 H s 7.3 0.3 0.0 3.0 1.7 0.0 29 H pz 0.7 0.0 0.0 0.6 0.9 0.0 29 H px 0.0 0.0 0.0 0.8 0.3 0.0 29 H py 1.7 0.3 0.0 0.0 0.4 0.0 30 H s 0.6 0.1 0.0 0.4 0.7 0.0 30 H pz 0.2 0.1 0.0 0.3 0.0 0.0 30 H py 0.0 0.0 0.0 1.1 0.6 0.0 31 H s 1.3 0.1 0.0 0.1 0.2 0.0 31 H pz 0.0 0.0 0.0 0.0 0.3 0.0 31 H px 0.3 0.0 0.0 0.1 0.1 0.0 31 H py 0.1 0.1 0.0 0.2 1.0 0.0 32 H s 0.0 0.0 0.0 0.9 0.5 0.0 84 85 86 87 88 89 0.26952 0.29647 0.31311 0.32322 0.32745 0.33978 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.3 0.0 0.1 0.0 0.0 0.0 0 C pz 0.0 0.1 0.0 0.0 0.3 0.5 0 C px 1.8 0.7 0.1 0.4 0.4 0.2 0 C py 2.1 0.1 1.3 0.1 0.4 0.1 0 C dz2 0.3 0.1 0.1 0.0 0.2 0.0 0 C dxy 0.2 0.0 0.1 0.0 0.0 0.0 1 C s 0.1 0.0 0.0 0.0 0.0 0.2 1 C pz 0.6 0.5 0.1 0.1 0.1 0.0 1 C px 0.8 0.7 0.4 0.4 0.4 0.3 1 C py 0.1 0.1 0.2 0.3 0.6 0.2 1 C dyz 0.0 0.0 0.0 0.1 0.1 0.0 1 C dx2y2 0.3 0.1 0.0 0.1 0.1 0.0 1 C dxy 0.3 0.0 0.2 0.1 0.0 0.0 2 C s 0.0 0.0 0.1 0.0 0.1 0.0 2 C pz 0.6 1.0 0.3 0.2 0.2 0.2 2 C px 0.1 0.1 0.1 0.2 0.3 0.4 2 C py 0.3 0.2 0.1 0.6 0.0 0.0 2 C dz2 0.0 0.2 0.1 0.0 0.0 0.1 2 C dyz 0.1 0.1 0.0 0.1 0.1 0.0 2 C dx2y2 0.0 0.0 0.0 0.2 0.1 0.0 3 C s 1.3 0.2 0.6 0.4 0.5 0.0 3 C pz 0.1 0.1 0.2 0.2 0.1 3.0 3 C px 8.1 0.4 4.2 1.1 1.1 0.1 3 C py 0.0 0.4 0.9 0.7 0.3 0.5 3 C dz2 1.2 0.1 0.5 0.1 0.0 0.0 3 C dxz 0.0 0.0 0.0 0.1 0.1 1.3 3 C dyz 0.0 0.1 0.0 0.1 0.0 0.1 3 C dx2y2 1.9 0.1 0.6 0.0 0.1 0.0 3 C dxy 0.2 0.0 0.1 0.0 0.0 0.2 4 C s 6.6 1.7 0.5 0.8 1.8 0.0 4 C pz 0.1 1.1 1.0 3.7 0.6 1.9 4 C px 3.9 0.6 6.3 1.6 1.2 0.0 4 C py 0.0 0.8 0.2 1.6 0.3 0.6 4 C dz2 0.0 0.2 0.6 0.4 0.1 0.0 4 C dxz 0.0 0.1 0.0 0.2 0.2 3.6 4 C dyz 0.4 0.5 0.3 0.2 0.1 0.0 4 C dx2y2 1.3 0.0 0.4 0.2 0.0 0.1 4 C dxy 0.2 0.0 0.1 0.0 0.0 0.8 5 C s 0.4 0.2 1.9 1.0 5.9 5.5 5 C pz 0.0 0.8 2.0 0.5 1.0 1.4 5 C px 0.3 2.7 4.1 0.3 0.8 2.1 5 C py 0.0 0.2 0.5 0.1 0.2 0.8 5 C dz2 0.0 0.3 1.4 0.1 0.0 0.4 5 C dxz 0.3 0.5 1.4 0.9 0.9 0.1 5 C dyz 0.0 0.0 0.8 0.0 0.7 0.0 5 C dx2y2 0.0 0.2 0.3 0.4 1.5 2.4 5 C dxy 0.1 0.2 0.5 0.1 0.1 0.0 6 C s 0.3 3.7 4.8 0.3 4.3 3.6 6 C pz 0.5 1.2 1.9 1.3 1.4 0.9 6 C px 0.3 0.8 0.4 1.0 3.7 3.1 6 C py 0.2 0.7 0.5 0.3 1.3 0.1 6 C dz2 0.0 0.1 0.0 0.0 1.5 0.6 6 C dxz 0.0 0.5 1.4 0.8 0.5 0.1 6 C dyz 0.0 0.2 0.7 0.0 2.3 0.2 6 C dx2y2 0.0 0.8 1.0 0.0 0.4 2.2 6 C dxy 0.0 0.2 0.7 0.2 0.1 0.0 7 C s 1.1 1.9 4.1 2.4 3.2 0.1 7 C pz 0.4 2.6 0.6 4.6 1.7 0.5 7 C px 3.5 1.6 0.0 0.4 4.3 0.0 7 C py 0.4 0.4 1.0 1.9 0.1 0.4 7 C dz2 0.0 0.6 0.0 0.1 0.8 0.0 7 C dxz 0.5 0.0 1.2 1.0 0.1 0.9 7 C dyz 0.0 1.1 0.3 0.2 0.2 0.0 7 C dx2y2 0.6 0.0 0.3 0.0 0.8 0.1 7 C dxy 0.0 0.2 0.1 0.1 0.0 0.6 8 C s 2.2 0.0 0.2 10.9 1.1 4.0 8 C pz 0.7 0.8 0.2 2.8 0.5 0.7 8 C px 0.5 4.2 1.0 0.7 0.6 3.3 8 C py 0.3 0.2 0.1 0.6 0.5 0.2 8 C dz2 0.2 0.6 0.1 0.0 1.1 0.6 8 C dxz 0.0 0.5 0.0 2.7 0.0 0.1 8 C dyz 0.1 0.3 0.4 0.9 0.5 0.1 8 C dx2y2 0.3 0.7 0.0 2.3 0.1 1.7 8 C dxy 0.0 0.2 0.0 0.4 0.0 0.1 9 C s 1.1 2.2 0.0 3.5 0.4 4.9 9 C pz 0.4 0.9 0.4 3.2 0.4 1.0 9 C px 0.2 1.9 0.1 3.4 0.4 3.1 9 C py 0.1 0.1 0.2 0.8 0.0 0.4 9 C dz2 0.1 0.0 0.5 1.2 0.0 0.6 9 C dxz 0.2 0.3 0.0 1.9 0.0 0.1 9 C dyz 0.0 0.1 0.2 1.2 0.2 0.0 9 C dx2y2 0.2 0.5 0.2 0.1 0.1 2.8 9 C dxy 0.1 0.1 0.0 0.5 0.0 0.1 10 C s 0.5 0.6 2.1 0.6 1.4 1.0 10 C pz 2.2 1.8 2.7 0.1 1.5 1.6 10 C px 9.7 1.2 0.6 0.6 3.2 0.4 10 C py 0.1 1.0 0.9 0.6 0.9 1.8 10 C dz2 1.3 0.0 0.1 0.0 0.1 0.4 10 C dxz 0.3 0.0 0.7 0.5 0.0 0.1 10 C dyz 0.2 1.5 0.5 0.0 0.1 0.2 10 C dx2y2 1.4 0.1 0.1 0.0 0.4 0.0 10 C dxy 0.0 0.2 0.0 0.0 0.1 0.3 11 C s 0.1 0.2 0.0 0.0 0.1 0.2 11 C pz 0.1 1.6 1.1 0.2 0.0 0.2 11 C px 0.4 0.0 0.2 1.4 1.6 0.5 11 C py 1.6 0.7 0.0 1.3 0.9 1.5 11 C dz2 0.6 0.2 0.0 0.5 0.5 0.0 11 C dyz 0.1 0.8 0.2 0.0 0.1 0.4 11 C dx2y2 0.3 0.0 0.0 0.0 0.1 0.4 11 C dxy 0.1 0.3 0.0 0.1 0.0 0.0 12 C s 2.3 3.8 3.8 0.7 2.4 0.6 12 C pz 2.2 9.3 4.0 0.5 1.9 1.4 12 C px 0.3 0.3 1.4 1.9 3.0 0.4 12 C py 1.9 3.8 1.6 1.7 2.6 1.3 12 C dz2 0.2 0.5 0.0 0.0 0.0 0.0 12 C dyz 0.1 0.5 0.4 0.0 0.3 0.3 12 C dx2y2 0.0 0.2 0.4 0.3 0.5 0.0 12 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 13 O s 0.0 3.3 1.0 0.4 0.7 0.1 13 O pz 0.5 0.2 0.0 0.0 0.0 0.2 13 O px 0.2 0.2 0.3 0.2 0.8 0.0 13 O py 0.7 0.0 0.9 0.1 0.9 0.5 13 O dz2 0.1 0.0 0.1 0.0 0.1 0.0 14 O s 0.1 0.8 0.2 0.1 1.1 0.1 14 O pz 0.1 0.6 0.1 0.1 0.1 0.0 14 O py 0.0 0.5 0.6 0.6 1.7 0.1 14 O dyz 0.0 0.1 0.2 0.0 0.2 0.1 14 O dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 15 H s 0.5 0.1 0.5 0.2 0.1 0.1 16 H s 0.5 0.2 0.2 0.1 0.3 0.2 16 H px 0.2 0.0 0.0 0.0 0.1 0.0 17 H s 2.0 0.1 0.8 0.1 0.1 0.1 17 H py 0.4 0.1 0.0 0.0 0.0 0.0 18 H s 0.5 0.1 0.3 0.1 0.2 0.1 18 H pz 0.0 0.0 0.1 0.0 0.1 0.1 18 H px 0.1 0.1 0.2 0.1 0.0 0.0 18 H py 0.0 0.2 0.1 0.0 0.0 0.0 19 H s 0.2 0.1 0.1 0.1 0.4 0.1 19 H py 0.0 0.1 0.0 0.0 0.0 0.0 20 H s 0.8 0.1 0.1 0.5 0.1 0.1 20 H pz 0.0 0.1 0.1 0.1 0.0 0.0 20 H py 0.2 0.0 0.0 0.0 0.0 0.0 21 H s 0.0 0.0 0.3 0.6 0.5 0.4 21 H pz 0.1 0.1 0.0 0.0 0.0 0.0 21 H px 0.0 0.0 0.2 0.2 0.2 0.0 21 H py 0.1 0.1 0.0 0.1 0.0 0.0 22 H s 0.5 0.3 0.6 0.0 0.1 2.7 22 H pz 0.4 0.0 0.3 0.1 0.1 0.1 22 H px 1.2 0.1 0.4 0.0 0.0 0.1 22 H py 0.0 0.1 0.0 0.2 0.1 0.1 23 H s 0.5 0.2 0.7 1.5 0.6 3.7 23 H pz 0.2 0.0 0.5 0.2 0.0 0.1 23 H px 1.2 0.1 0.1 0.0 0.1 0.1 23 H py 0.0 0.0 0.1 0.1 0.0 0.2 24 H s 2.4 0.1 0.1 2.4 0.3 0.8 24 H pz 0.6 0.2 0.2 0.0 0.0 0.3 24 H px 0.1 2.1 3.0 0.1 0.1 0.5 25 H s 1.9 1.0 0.5 0.8 1.1 1.8 25 H pz 0.3 0.0 0.0 0.0 0.3 0.3 25 H px 0.0 0.1 0.2 1.1 2.6 1.0 25 H py 0.1 0.0 0.0 0.0 0.4 0.1 26 H s 0.2 0.1 0.8 0.3 4.0 1.2 26 H pz 0.0 0.4 0.3 0.0 0.0 0.3 26 H px 0.2 2.8 0.0 0.5 0.5 1.0 26 H py 0.0 0.2 0.2 0.0 0.0 0.0 27 H s 0.3 0.2 3.1 0.2 0.2 0.8 27 H pz 0.1 0.1 0.1 0.3 0.0 0.5 27 H px 0.0 0.0 0.4 3.5 0.1 0.8 27 H py 0.0 0.0 0.0 0.2 0.0 0.1 28 H s 0.8 2.5 1.5 1.5 0.8 0.7 28 H pz 1.3 0.1 0.6 0.0 0.0 0.1 28 H px 1.2 0.2 0.0 0.1 0.0 0.0 28 H py 0.0 0.1 0.1 0.0 0.4 0.3 29 H s 0.4 0.4 1.1 0.3 0.6 0.5 29 H pz 0.3 0.1 0.1 0.3 0.3 0.0 29 H px 0.1 0.1 0.0 0.1 0.3 0.0 29 H py 0.2 0.4 0.0 0.0 0.0 0.0 30 H s 0.1 0.3 0.2 0.5 0.8 0.5 31 H s 0.1 3.3 0.3 0.7 0.7 0.3 31 H pz 0.3 0.0 0.0 0.1 0.4 0.0 31 H py 0.6 0.1 0.1 0.1 0.0 0.2 32 H s 0.1 0.5 0.5 0.1 0.2 0.1 32 H pz 0.0 0.1 0.0 0.0 0.0 0.0 32 H py 0.1 0.6 0.3 0.0 0.2 0.2 90 91 92 93 94 95 0.35016 0.37350 0.39476 0.39986 0.41028 0.42834 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.2 0.2 0.1 0.7 0.1 0 C pz 0.2 1.1 4.0 0.8 8.0 0.7 0 C px 0.3 0.5 1.2 3.0 0.9 1.7 0 C py 0.0 0.5 0.1 0.1 0.8 0.1 0 C dz2 0.1 0.0 0.1 0.0 1.8 0.0 0 C dxz 0.0 0.0 0.3 0.2 1.3 0.3 0 C dyz 0.0 0.1 0.6 0.1 0.4 0.2 0 C dx2y2 0.1 0.1 0.1 0.5 0.3 0.2 0 C dxy 0.0 0.2 0.0 0.1 0.0 0.0 1 C pz 0.6 0.4 0.1 0.3 1.6 0.3 1 C px 0.5 0.2 0.7 2.6 0.1 1.1 1 C py 0.3 0.6 0.1 1.2 0.1 0.4 1 C dz2 0.1 0.3 0.1 0.7 0.1 0.7 1 C dxz 0.0 0.0 0.2 0.0 1.7 0.1 1 C dyz 0.0 0.0 0.3 0.1 1.0 0.0 1 C dx2y2 0.1 0.0 0.2 0.0 0.2 0.0 1 C dxy 0.0 0.3 0.0 0.2 0.0 0.0 2 C s 0.0 0.0 0.1 0.2 2.1 0.1 2 C pz 1.4 1.8 0.1 2.1 2.6 2.5 2 C px 0.1 0.6 4.2 0.3 8.5 0.7 2 C py 0.0 0.2 8.6 0.0 4.4 0.2 2 C dz2 0.0 0.0 0.0 0.0 0.8 0.0 2 C dxz 0.1 0.1 0.0 0.1 0.7 0.1 2 C dyz 0.3 0.2 0.2 0.2 0.7 0.4 2 C dx2y2 0.0 0.4 2.6 0.0 1.0 0.0 2 C dxy 0.0 0.0 0.5 0.0 0.6 0.1 3 C s 0.5 0.4 0.8 0.3 0.1 0.1 3 C pz 0.0 0.3 2.3 0.1 1.1 0.5 3 C px 0.6 1.1 0.5 1.2 1.4 0.2 3 C py 0.8 1.2 0.7 1.0 0.5 0.9 3 C dz2 0.0 0.3 0.3 0.1 0.3 0.0 3 C dxz 0.0 0.0 0.1 0.1 0.1 0.2 3 C dyz 0.1 0.0 0.5 0.1 0.5 0.0 3 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 3 C dxy 0.0 0.0 0.0 0.2 0.0 0.1 4 C s 1.8 3.1 2.4 6.9 1.0 2.3 4 C pz 0.4 0.0 1.3 1.1 0.1 0.3 4 C px 1.0 2.3 0.2 0.1 0.2 0.0 4 C py 0.3 0.3 0.2 0.1 0.2 0.1 4 C dz2 0.5 0.4 0.1 0.1 0.0 0.0 4 C dxz 0.2 0.0 0.0 0.3 0.1 0.0 4 C dyz 0.6 0.9 0.0 0.0 0.1 0.0 4 C dx2y2 0.0 0.0 0.3 0.3 0.3 0.1 5 C s 0.4 5.1 0.1 12.1 0.1 2.6 5 C pz 0.4 0.2 0.1 0.0 0.6 1.2 5 C px 1.2 3.0 0.3 0.0 0.2 6.3 5 C py 0.4 0.4 0.0 0.1 0.7 0.3 5 C dz2 0.3 0.3 0.1 0.5 0.0 0.1 5 C dxz 0.0 0.0 0.0 0.1 0.0 0.7 5 C dyz 0.1 0.1 0.0 2.1 0.0 0.0 5 C dx2y2 0.2 0.5 0.1 0.8 0.0 0.6 5 C dxy 0.0 0.0 0.0 0.2 0.0 0.3 6 C s 0.1 4.5 0.9 3.9 0.0 12.2 6 C pz 0.1 0.3 0.7 0.2 0.4 0.4 6 C px 1.0 1.8 0.1 0.7 0.2 1.3 6 C py 0.3 0.0 0.1 0.1 0.4 0.5 6 C dz2 0.0 0.7 0.1 0.0 0.0 0.1 6 C dxz 0.0 0.1 0.1 0.2 0.0 0.7 6 C dyz 0.0 0.0 0.0 0.1 0.1 1.5 6 C dx2y2 0.0 1.7 0.0 0.3 0.0 1.8 6 C dxy 0.0 0.1 0.0 0.1 0.0 0.0 7 C s 3.2 5.4 2.5 1.3 0.0 0.9 7 C pz 0.1 0.4 1.0 0.5 0.6 0.5 7 C px 0.4 4.5 0.0 0.6 0.2 0.2 7 C py 0.0 0.1 0.3 0.7 0.6 0.1 7 C dz2 0.1 1.0 0.0 0.0 0.0 0.0 7 C dxz 0.0 0.4 0.6 0.3 0.1 0.0 7 C dyz 0.5 1.0 0.1 0.0 0.0 0.0 7 C dx2y2 0.2 0.0 0.0 0.1 0.0 0.1 7 C dxy 0.1 0.1 0.3 0.2 0.1 0.0 8 C s 0.2 4.8 1.7 4.4 0.0 5.7 8 C pz 0.3 1.9 0.3 0.2 0.3 0.2 8 C px 2.1 0.8 0.2 0.4 0.2 2.7 8 C py 0.2 0.3 0.0 0.2 1.6 0.0 8 C dz2 0.1 0.4 0.0 0.3 0.0 0.0 8 C dxz 0.4 0.2 0.2 0.3 0.2 0.1 8 C dyz 0.0 0.0 0.2 0.6 0.0 0.4 8 C dx2y2 0.2 0.8 0.6 0.1 0.0 1.2 8 C dxy 0.3 0.1 0.1 0.2 0.0 0.1 9 C s 1.8 3.8 5.6 0.3 0.8 7.4 9 C pz 0.7 1.2 0.0 0.9 0.3 0.1 9 C px 0.9 0.9 1.9 0.9 0.7 2.6 9 C py 0.0 0.1 2.0 0.6 0.0 3.1 9 C dz2 0.2 0.3 0.4 0.2 0.1 0.0 9 C dxz 0.4 0.1 0.2 0.5 0.3 0.1 9 C dyz 0.0 0.1 1.8 0.2 0.1 0.6 9 C dx2y2 0.9 0.3 0.6 0.1 0.0 1.2 9 C dxy 0.3 0.0 0.0 0.1 0.0 0.0 10 C s 1.2 0.6 0.3 0.0 0.0 0.2 10 C pz 0.5 0.2 0.1 0.3 0.0 0.2 10 C px 0.5 3.3 0.1 0.5 0.1 0.6 10 C py 0.7 0.0 0.8 0.0 0.0 0.2 10 C dz2 0.5 0.5 0.0 0.2 0.1 0.1 10 C dxz 0.0 0.2 0.2 0.0 0.1 0.2 10 C dyz 0.0 0.3 0.1 0.0 0.0 0.1 10 C dx2y2 0.9 0.4 0.2 0.2 0.0 0.1 10 C dxy 0.1 0.1 0.1 0.3 0.1 0.2 11 C s 0.9 0.4 0.0 0.2 0.0 0.0 11 C pz 0.8 1.2 0.6 0.0 0.1 0.3 11 C px 0.2 0.8 0.4 4.5 0.7 0.2 11 C py 5.5 0.2 1.2 0.2 0.0 0.1 11 C dz2 0.6 0.0 0.3 0.5 0.2 0.2 11 C dxz 0.3 0.0 0.0 0.1 0.0 0.0 11 C dx2y2 0.0 0.2 0.0 0.8 0.2 0.2 11 C dxy 0.7 0.1 0.1 0.1 0.0 0.1 12 C s 2.2 2.3 1.2 0.0 0.4 0.1 12 C pz 1.4 0.8 0.3 0.6 0.1 0.0 12 C px 1.9 0.4 0.2 3.0 0.1 0.2 12 C py 16.9 2.6 2.3 0.7 0.2 0.2 12 C dz2 1.0 0.4 0.0 0.0 0.0 0.0 12 C dx2y2 1.9 0.0 0.1 0.0 0.0 0.0 12 C dxy 0.1 0.1 0.0 0.0 0.0 0.0 13 O s 0.8 0.4 0.0 0.0 0.1 0.0 13 O pz 0.5 0.1 0.0 0.0 0.0 0.0 13 O px 0.3 0.4 0.0 0.1 0.0 0.0 13 O py 2.8 0.1 0.0 0.1 0.1 0.0 13 O dz2 0.2 0.0 0.0 0.0 0.0 0.0 13 O dyz 0.3 0.0 0.0 0.0 0.0 0.0 14 O s 5.0 0.3 0.0 0.0 0.0 0.0 14 O pz 0.2 0.0 0.0 0.0 0.0 0.0 14 O px 0.2 0.1 0.1 0.0 0.0 0.0 14 O py 7.3 0.7 0.5 0.0 0.2 0.1 14 O dz2 0.3 0.1 0.1 0.0 0.0 0.0 14 O dx2y2 0.7 0.2 0.1 0.0 0.0 0.0 14 O dxy 0.1 0.1 0.0 0.0 0.0 0.0 15 H s 0.1 0.5 1.4 0.4 1.7 1.0 15 H pz 0.1 0.1 0.0 0.0 0.5 0.0 15 H px 0.0 0.0 0.0 0.2 0.1 0.0 15 H py 0.0 0.0 0.1 0.1 0.3 0.0 16 H s 0.1 0.2 2.2 0.4 8.7 0.5 16 H pz 0.0 0.0 0.1 0.0 0.0 0.0 16 H px 0.1 0.1 0.0 0.2 0.1 0.2 17 H s 0.0 0.7 0.1 1.3 2.0 0.4 17 H pz 0.0 0.1 0.5 0.1 0.6 0.1 18 H s 0.1 0.6 0.0 0.4 4.3 0.1 18 H pz 0.0 0.1 0.0 0.3 0.1 0.1 18 H px 0.1 0.1 0.0 0.2 0.0 0.2 18 H py 0.2 0.2 0.0 0.0 0.2 0.1 19 H s 0.7 0.9 0.4 0.7 5.8 1.5 19 H px 0.0 0.1 0.7 0.0 0.2 0.0 19 H py 0.1 0.1 0.5 0.0 0.0 0.0 20 H s 0.0 0.2 7.5 0.1 0.5 0.3 20 H pz 0.2 0.2 0.0 0.0 0.2 0.1 20 H px 0.0 0.1 0.1 0.0 0.9 0.0 20 H py 0.0 0.0 0.0 0.0 0.1 0.0 21 H s 0.0 0.6 3.1 0.3 6.9 0.3 21 H pz 0.2 0.1 0.0 0.2 0.1 0.2 21 H px 0.0 0.1 0.0 0.1 0.0 0.2 21 H py 0.0 0.0 1.3 0.0 0.6 0.0 22 H s 0.3 0.4 2.8 0.0 1.8 0.4 22 H pz 0.0 0.0 0.1 0.0 0.0 0.0 22 H px 0.0 0.1 0.0 0.1 0.0 0.1 23 H s 0.1 0.5 0.6 0.8 0.8 0.2 23 H pz 0.0 0.1 0.1 0.0 0.2 0.1 23 H px 0.1 0.0 0.1 0.0 0.0 0.0 23 H py 0.0 0.0 0.0 0.1 0.1 0.0 24 H s 0.4 0.6 0.1 7.6 0.1 1.3 24 H pz 0.2 0.1 0.0 0.0 0.0 0.0 24 H px 0.5 0.2 0.0 0.0 0.2 0.6 25 H s 0.1 0.7 0.4 0.9 0.1 8.4 25 H pz 0.2 0.0 0.0 0.0 0.0 0.1 25 H px 0.2 0.5 0.0 0.0 0.0 0.2 26 H s 0.3 0.9 0.1 4.0 0.6 1.2 26 H pz 0.2 0.0 0.1 0.1 0.0 0.0 26 H px 0.8 0.7 0.0 0.0 0.0 0.1 27 H s 0.6 0.3 6.5 0.1 1.1 2.4 27 H pz 0.0 0.0 0.3 0.1 0.0 0.0 27 H px 0.2 0.2 0.0 0.3 0.0 0.1 27 H py 0.0 0.0 0.2 0.1 0.0 0.0 28 H s 0.8 1.5 0.1 1.1 0.7 0.9 28 H pz 0.2 0.1 0.0 0.0 0.0 0.1 28 H px 0.0 0.1 0.1 0.0 0.0 0.0 28 H py 0.2 0.1 0.2 0.0 0.0 0.1 29 H s 0.2 1.1 1.1 0.4 0.2 0.6 29 H pz 0.2 0.1 0.0 0.0 0.0 0.0 29 H px 0.1 0.0 0.0 0.5 0.1 0.0 30 H s 0.7 0.9 0.1 3.6 0.8 0.7 30 H py 0.4 0.0 0.1 0.0 0.0 0.1 31 H s 2.7 0.0 0.1 1.0 0.1 0.1 31 H pz 0.0 0.0 0.2 0.0 0.0 0.1 31 H px 0.1 0.0 0.0 0.2 0.0 0.0 31 H py 0.2 0.0 0.0 0.0 0.0 0.0 32 H s 0.2 0.1 0.0 0.0 0.0 0.0 32 H pz 0.1 0.0 0.0 0.0 0.0 0.0 32 H py 0.4 0.4 0.3 0.0 0.0 0.0 96 97 98 99 100 101 0.43411 0.43708 0.44924 0.45819 0.46299 0.47299 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.2 1.5 0.1 0.1 0.1 0 C pz 1.2 0.1 0.3 0.2 0.0 0.0 0 C px 2.7 0.7 11.1 0.4 0.3 0.1 0 C py 6.9 0.2 0.3 1.1 0.9 0.2 0 C dz2 0.4 0.1 0.1 0.2 0.1 0.0 0 C dxz 0.9 0.0 0.1 0.0 0.0 0.0 0 C dyz 1.4 0.1 0.2 0.2 0.1 0.0 0 C dx2y2 0.0 0.0 0.3 0.1 0.1 0.0 0 C dxy 1.0 0.3 0.0 0.4 0.1 0.1 1 C s 0.1 0.2 0.0 0.1 0.1 0.0 1 C pz 2.5 0.3 0.0 2.3 0.0 0.1 1 C px 0.8 0.0 2.7 0.3 0.1 0.1 1 C py 0.2 1.9 0.5 2.1 0.1 0.2 1 C dz2 0.2 0.2 0.5 1.3 0.0 0.0 1 C dxz 0.4 0.0 0.0 0.0 0.0 0.0 1 C dyz 0.9 0.4 0.1 0.0 0.0 0.1 1 C dx2y2 0.1 0.4 1.2 0.0 0.0 0.0 1 C dxy 0.5 0.2 0.0 0.2 0.1 0.1 2 C s 0.9 0.1 0.3 1.0 0.0 0.0 2 C pz 5.0 1.0 1.7 7.2 0.1 0.2 2 C px 0.0 0.3 1.0 0.3 0.2 0.0 2 C py 0.6 3.0 0.2 0.2 0.1 0.1 2 C dz2 0.5 0.1 0.0 0.0 0.0 0.0 2 C dxz 0.2 0.1 0.4 0.4 0.0 0.0 2 C dyz 0.0 0.7 0.1 0.6 0.0 0.0 2 C dx2y2 0.2 0.7 0.3 0.0 0.1 0.0 2 C dxy 0.0 0.3 0.0 0.1 0.0 0.1 3 C s 0.5 0.5 0.4 0.2 0.5 0.2 3 C pz 0.8 0.2 0.0 0.0 0.0 0.1 3 C px 5.5 0.4 0.8 3.6 1.8 0.5 3 C py 1.6 5.4 1.5 5.2 0.2 0.1 3 C dz2 0.1 0.4 0.7 0.1 0.2 0.0 3 C dxz 0.2 0.5 0.0 0.0 0.0 0.3 3 C dyz 0.7 0.1 0.2 0.8 0.0 0.0 3 C dx2y2 0.1 0.1 0.1 0.1 0.0 0.0 3 C dxy 0.0 0.3 0.3 0.0 0.0 0.1 4 C s 0.3 0.2 0.3 0.5 1.2 0.8 4 C pz 0.8 0.7 0.0 1.4 0.1 0.8 4 C px 0.4 0.2 1.6 1.3 0.3 0.5 4 C py 1.7 0.4 3.9 0.2 0.5 0.4 4 C dz2 0.2 0.0 0.1 0.3 0.0 0.0 4 C dxz 0.1 0.6 0.1 0.2 0.0 0.4 4 C dyz 0.0 0.0 0.0 0.0 0.2 0.0 4 C dx2y2 0.8 0.0 0.1 0.4 0.4 0.0 4 C dxy 0.0 0.4 0.1 0.0 0.0 0.1 5 C s 0.5 0.0 0.4 6.2 0.6 1.9 5 C pz 0.4 0.9 0.1 0.0 0.1 0.3 5 C px 0.4 2.1 1.0 0.1 0.0 0.3 5 C py 1.7 0.1 2.6 0.4 0.2 0.1 5 C dz2 0.2 0.0 0.3 0.0 0.0 0.1 5 C dxz 0.4 0.2 0.5 0.0 0.1 0.1 5 C dyz 0.6 0.0 0.1 0.6 0.0 0.6 5 C dx2y2 0.0 0.0 0.0 2.5 0.0 0.3 6 C s 0.2 0.7 2.1 3.1 1.0 2.2 6 C pz 0.3 1.3 0.7 0.9 0.4 0.3 6 C px 0.2 2.4 0.1 4.8 0.1 0.3 6 C py 0.0 1.0 0.2 1.7 0.3 2.7 6 C dz2 0.1 0.6 0.0 0.4 0.2 0.3 6 C dxz 0.4 0.1 0.7 0.0 0.2 0.1 6 C dyz 0.0 0.1 0.2 1.0 0.3 1.3 6 C dx2y2 0.1 0.1 0.3 0.2 0.2 0.1 6 C dxy 0.1 0.0 0.1 0.0 0.0 0.0 7 C s 0.3 0.6 0.9 0.6 2.4 1.0 7 C pz 0.1 0.7 0.1 0.7 0.3 1.0 7 C px 0.9 0.6 1.0 0.6 0.1 1.1 7 C py 0.4 2.9 3.1 2.5 0.9 0.7 7 C dz2 0.2 0.1 0.1 0.2 0.2 0.1 7 C dxz 0.1 0.4 0.0 0.1 0.0 0.1 7 C dyz 0.2 0.0 0.0 0.1 0.8 0.3 7 C dx2y2 0.0 0.1 0.2 0.1 0.3 0.2 7 C dxy 0.0 0.4 0.0 0.0 0.1 0.0 8 C s 0.2 0.4 0.3 1.6 1.5 2.7 8 C pz 0.3 1.6 0.2 0.8 3.1 0.0 8 C px 0.7 5.4 0.9 0.2 0.2 5.2 8 C py 1.4 0.2 1.7 0.5 3.2 1.3 8 C dz2 0.0 0.1 0.1 0.1 0.0 0.0 8 C dxz 0.4 0.1 0.4 0.1 0.1 0.0 8 C dyz 0.1 0.0 0.0 0.0 0.8 0.5 8 C dx2y2 0.1 0.0 0.0 0.2 0.0 1.5 8 C dxy 0.1 0.1 0.1 0.0 0.2 0.1 9 C s 0.8 1.4 2.6 0.8 0.8 1.2 9 C pz 0.2 1.9 1.2 0.2 0.8 0.3 9 C px 0.4 2.1 0.0 1.6 0.2 2.0 9 C py 3.4 1.3 0.3 0.1 0.8 0.2 9 C dz2 0.2 0.4 0.0 0.2 0.1 0.0 9 C dxz 0.7 0.1 0.5 0.0 0.1 0.1 9 C dyz 0.2 0.1 0.1 0.0 0.2 0.0 9 C dx2y2 0.1 1.3 0.5 0.2 0.1 0.0 9 C dxy 0.0 0.0 0.1 0.0 0.2 0.0 10 C s 0.0 0.1 0.4 0.2 1.3 3.9 10 C pz 0.0 0.2 0.2 0.2 0.3 4.9 10 C px 0.4 2.1 0.5 0.5 0.0 0.3 10 C py 0.5 2.7 0.1 0.9 1.9 1.1 10 C dz2 0.0 0.1 0.2 0.0 0.0 0.0 10 C dxz 0.0 0.3 0.0 0.0 0.0 0.0 10 C dyz 0.1 0.0 0.3 0.0 0.1 0.0 10 C dx2y2 0.2 0.8 0.1 0.1 0.0 0.3 10 C dxy 0.0 0.2 0.1 0.0 0.1 0.1 11 C s 0.1 0.4 0.0 0.1 0.1 0.0 11 C pz 0.6 2.8 0.4 2.3 11.7 0.5 11 C px 0.1 1.4 3.5 0.2 1.0 0.3 11 C py 0.9 4.4 0.8 0.8 0.7 3.6 11 C dz2 0.2 0.1 0.7 0.1 0.6 0.1 11 C dxz 0.0 0.4 0.0 0.4 2.2 0.2 11 C dyz 0.1 0.2 0.2 0.1 1.2 0.1 11 C dx2y2 0.0 0.3 0.8 0.0 0.1 0.0 11 C dxy 0.1 0.2 0.0 0.1 0.0 0.1 12 C s 0.7 2.0 3.8 1.0 0.4 3.7 12 C pz 0.2 0.1 0.9 1.2 5.9 2.4 12 C px 0.1 0.3 0.3 0.1 6.8 0.6 12 C py 0.3 1.1 0.6 0.5 3.1 10.1 12 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 12 C dxz 0.0 0.0 0.0 0.0 0.2 0.1 12 C dyz 0.0 0.1 0.1 0.3 0.1 1.1 12 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 13 O s 0.1 0.0 0.4 0.2 0.2 0.1 13 O pz 0.0 0.1 0.2 0.0 0.7 0.1 13 O px 0.0 0.2 0.0 0.0 0.4 0.4 13 O py 0.0 0.2 0.1 0.6 1.1 0.6 13 O dyz 0.0 0.0 0.1 0.1 0.0 0.2 14 O s 0.0 0.0 0.0 0.0 0.1 0.4 14 O pz 0.0 0.3 0.1 0.3 0.3 0.1 14 O px 0.0 0.1 0.0 0.1 0.0 0.2 14 O py 0.3 0.4 0.9 0.4 0.1 1.8 14 O dz2 0.0 0.1 0.1 0.0 0.0 0.6 14 O dxz 0.0 0.0 0.0 0.0 0.0 0.2 14 O dyz 0.0 0.1 0.1 0.2 0.1 0.8 14 O dx2y2 0.1 0.1 0.2 0.1 0.0 0.4 15 H s 8.1 0.8 1.7 0.5 0.1 0.2 15 H pz 0.2 0.0 0.0 0.0 0.0 0.0 15 H px 0.0 0.0 0.2 0.0 0.0 0.0 15 H py 0.1 0.0 0.0 0.0 0.1 0.0 16 H s 0.1 0.1 0.0 0.3 0.0 0.0 16 H pz 0.1 0.0 0.1 0.1 0.0 0.0 16 H px 0.5 0.0 0.1 0.1 0.0 0.0 16 H py 0.9 0.0 0.0 0.2 0.1 0.0 17 H s 2.7 0.4 0.1 2.3 0.9 0.3 17 H pz 0.2 0.0 0.0 0.0 0.0 0.0 17 H px 0.2 0.2 0.2 0.2 0.0 0.0 17 H py 0.1 0.0 0.1 0.0 0.0 0.0 18 H s 3.4 1.4 0.5 0.4 0.0 0.2 18 H pz 0.1 0.3 0.2 0.7 0.0 0.0 18 H px 0.7 0.1 1.0 0.0 0.0 0.0 18 H py 0.1 0.1 0.3 0.2 0.0 0.0 19 H s 0.2 2.3 1.5 2.9 0.0 0.2 19 H pz 0.2 0.0 0.0 0.0 0.0 0.0 19 H px 0.0 0.1 0.0 0.0 0.0 0.0 19 H py 0.3 0.1 0.0 0.1 0.0 0.0 20 H s 1.5 3.0 0.1 0.0 0.2 0.0 20 H pz 0.1 0.2 0.0 0.5 0.0 0.0 20 H py 0.1 0.0 0.1 0.0 0.0 0.0 21 H s 0.0 0.4 1.2 0.0 0.1 0.1 21 H pz 0.1 0.1 0.2 0.3 0.0 0.0 21 H px 0.1 0.3 0.0 0.3 0.1 0.0 21 H py 0.0 0.4 0.0 0.0 0.0 0.1 22 H s 1.1 0.0 1.0 0.1 0.4 0.1 22 H pz 0.0 0.1 0.3 0.0 0.1 0.0 22 H px 0.1 0.1 0.0 0.0 0.0 0.1 22 H py 0.2 0.1 0.1 1.1 0.0 0.1 23 H s 2.0 2.2 1.4 0.5 0.3 0.5 23 H pz 0.0 0.3 0.2 0.1 0.1 0.1 23 H px 0.0 0.3 0.0 0.0 0.0 0.0 23 H py 0.1 0.3 0.0 0.0 0.0 0.0 24 H s 3.5 0.1 2.8 2.0 0.0 1.5 24 H pz 0.1 0.0 0.2 0.3 0.0 0.2 24 H px 0.1 0.0 0.0 0.2 0.0 0.0 25 H s 1.0 1.2 0.0 3.8 2.9 4.8 25 H pz 0.1 0.2 0.0 0.4 0.1 0.5 25 H px 0.0 0.4 0.1 0.0 0.1 0.0 25 H py 0.0 0.0 0.0 0.1 0.0 0.3 26 H s 1.8 0.2 1.5 0.5 3.9 2.0 26 H pz 0.0 0.0 0.1 0.0 0.2 0.0 26 H px 0.1 0.1 0.0 0.1 0.0 1.2 26 H py 0.0 0.0 0.0 0.0 0.4 0.0 27 H s 3.5 0.6 0.1 0.1 0.2 0.9 27 H pz 0.0 0.0 0.0 0.1 0.2 0.0 27 H px 0.2 1.0 0.0 0.4 0.1 0.2 28 H s 0.2 0.3 2.4 0.2 1.0 0.0 28 H pz 0.1 0.0 0.3 0.0 0.2 0.1 28 H px 0.2 0.8 0.0 0.1 0.2 0.0 28 H py 0.2 0.7 0.2 0.1 0.4 0.2 29 H s 0.8 1.9 1.8 1.2 8.0 0.0 29 H px 0.0 0.4 0.5 0.2 0.3 0.2 29 H py 0.0 0.1 0.0 0.1 0.1 0.0 30 H s 0.2 0.6 3.7 0.0 0.5 0.3 30 H pz 0.0 0.3 0.0 0.6 2.6 0.1 30 H py 0.1 0.4 0.0 0.1 0.0 0.1 31 H s 0.0 0.2 0.1 0.1 2.8 1.5 31 H pz 0.1 0.1 0.1 0.1 0.5 0.1 31 H px 0.0 0.0 0.5 0.0 0.9 0.0 31 H py 0.0 0.0 0.1 0.0 0.1 0.1 32 H s 0.0 0.4 0.1 0.6 0.2 5.4 32 H pz 0.0 0.0 0.0 0.0 0.1 0.7 32 H py 0.0 0.2 0.0 0.0 0.6 0.5 102 103 104 105 106 107 0.49249 0.49569 0.50401 0.52446 0.53544 0.54848 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.2 0.0 0.5 0.1 0.3 0 C pz 0.2 0.5 0.0 0.8 0.7 1.5 0 C px 0.3 0.1 0.1 0.5 0.8 2.8 0 C py 0.0 1.7 0.0 0.1 2.3 0.2 0 C dz2 0.1 0.0 0.0 0.0 0.2 0.0 0 C dxz 0.0 0.1 0.0 0.1 0.0 0.1 0 C dyz 0.0 0.4 0.0 0.0 0.6 0.2 0 C dx2y2 0.0 0.2 0.0 0.5 0.1 0.1 0 C dxy 0.0 0.1 0.0 0.0 0.1 0.0 1 C s 0.3 0.5 0.1 0.4 0.4 0.1 1 C pz 0.0 0.6 0.1 1.8 1.8 2.0 1 C px 0.1 1.0 0.0 1.7 0.3 0.8 1 C py 0.1 1.7 0.1 0.5 0.2 0.0 1 C dxz 0.0 0.0 0.0 0.2 0.0 0.1 1 C dyz 0.0 0.0 0.0 0.5 0.2 0.4 1 C dx2y2 0.1 0.0 0.0 0.1 0.0 0.2 1 C dxy 0.0 0.1 0.0 0.2 0.0 0.0 2 C s 0.4 0.0 0.1 0.2 1.0 0.5 2 C pz 0.0 1.2 0.0 2.1 2.1 2.2 2 C px 2.1 0.0 0.6 1.0 0.4 0.1 2 C py 0.0 0.5 0.0 0.0 0.2 0.2 2 C dz2 0.0 0.0 0.0 0.4 0.2 0.4 2 C dyz 0.0 0.4 0.0 0.1 0.0 0.0 2 C dx2y2 0.0 0.0 0.0 0.2 0.1 0.0 2 C dxy 0.0 0.3 0.0 0.1 0.0 0.0 3 C s 0.7 2.2 0.1 0.1 3.6 0.0 3 C pz 0.0 0.1 0.1 0.0 0.1 0.6 3 C px 0.5 5.2 0.7 0.5 0.5 0.0 3 C py 0.2 0.4 0.1 0.9 0.4 0.9 3 C dz2 0.0 0.0 0.1 0.1 0.3 0.0 3 C dxz 0.1 0.0 0.5 0.0 0.4 0.0 3 C dyz 0.0 0.1 0.0 0.2 0.3 0.4 3 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 3 C dxy 0.1 0.1 0.0 0.1 0.0 0.2 4 C s 0.5 5.4 0.2 0.0 1.2 0.2 4 C pz 0.3 0.4 1.0 5.6 0.7 0.7 4 C px 0.1 0.6 0.1 0.1 1.4 0.1 4 C py 0.1 0.9 0.8 1.0 4.5 0.1 4 C dz2 0.1 0.6 0.0 0.0 0.1 0.0 4 C dxz 0.1 0.0 0.6 0.0 0.5 0.0 4 C dyz 0.2 2.8 0.0 0.0 0.6 0.0 4 C dx2y2 0.2 1.5 0.1 0.0 0.1 0.0 5 C s 0.3 2.1 0.2 1.1 1.1 0.2 5 C pz 0.1 3.8 0.0 5.7 0.0 0.5 5 C px 1.6 5.0 2.8 1.3 0.0 1.2 5 C py 2.9 0.0 3.3 21.9 0.3 0.1 5 C dz2 0.0 0.0 0.0 0.0 0.1 0.2 5 C dxz 0.0 0.3 0.0 0.2 0.0 0.1 5 C dyz 0.1 0.3 0.0 0.5 1.2 0.1 5 C dx2y2 0.1 0.0 0.2 0.0 0.1 0.1 5 C dxy 0.0 0.2 0.0 0.0 0.1 0.2 6 C s 0.1 0.6 1.7 0.3 1.6 0.8 6 C pz 1.2 1.0 0.4 2.1 0.3 9.2 6 C px 0.4 0.3 7.2 1.4 0.3 2.0 6 C py 8.3 0.1 4.5 4.3 0.2 11.8 6 C dxz 0.0 0.2 0.1 0.0 0.1 0.1 6 C dyz 0.1 0.1 0.2 0.0 0.0 0.0 6 C dx2y2 0.1 0.1 0.6 0.1 0.5 0.1 6 C dxy 0.0 0.0 0.0 0.1 0.0 0.1 7 C s 0.1 0.1 3.4 0.3 0.2 0.3 7 C pz 1.3 0.6 1.3 0.4 0.5 1.6 7 C px 0.2 0.8 0.2 0.2 1.1 0.8 7 C py 2.4 0.1 0.0 0.4 0.1 0.5 7 C dz2 0.0 0.1 0.3 0.0 0.0 0.0 7 C dxz 0.3 0.1 0.0 0.0 0.0 1.0 7 C dyz 0.1 0.0 1.9 0.1 0.0 0.1 7 C dx2y2 0.0 0.1 1.1 0.1 0.0 0.0 7 C dxy 0.0 0.0 0.2 0.1 0.2 0.5 8 C s 1.7 0.3 1.4 0.3 0.0 0.1 8 C pz 1.5 0.7 0.6 0.6 0.4 1.5 8 C px 0.1 1.8 1.6 0.2 0.1 0.7 8 C py 7.9 0.3 0.8 1.6 0.6 6.7 8 C dz2 0.0 0.0 0.6 0.0 0.0 0.0 8 C dxz 0.0 0.4 0.0 0.0 0.0 0.0 8 C dyz 0.2 0.0 0.8 0.4 0.0 0.1 8 C dx2y2 0.0 0.0 0.2 0.0 0.1 0.1 8 C dxy 0.0 0.1 0.0 0.1 0.0 0.1 9 C s 0.4 3.2 0.3 1.1 3.4 0.0 9 C pz 0.2 0.6 0.5 0.4 5.3 0.0 9 C px 0.3 0.8 0.9 0.6 5.4 1.6 9 C py 0.0 3.6 0.2 0.2 7.7 0.2 9 C dz2 0.1 0.5 0.0 0.1 0.0 0.0 9 C dxz 0.1 0.3 0.2 0.0 0.0 0.0 9 C dyz 0.1 1.2 0.0 0.4 0.0 0.1 9 C dx2y2 0.1 0.7 0.0 0.1 0.0 0.1 9 C dxy 0.0 0.0 0.0 0.2 0.0 0.0 10 C s 0.5 0.5 0.9 0.3 1.3 0.1 10 C pz 0.1 0.1 6.4 0.8 1.4 2.8 10 C px 0.6 0.7 11.4 1.2 0.3 0.5 10 C py 0.2 0.3 0.2 0.4 2.0 1.0 10 C dz2 0.1 0.0 0.0 0.1 0.0 0.0 10 C dxz 0.0 0.1 0.0 0.0 0.0 0.5 10 C dyz 0.4 0.0 0.1 0.0 0.0 0.0 10 C dx2y2 0.0 0.3 0.0 0.0 0.0 0.1 10 C dxy 0.0 0.0 0.0 0.1 0.2 0.4 11 C s 0.2 0.3 0.2 0.4 0.5 0.4 11 C pz 0.9 1.2 0.3 1.1 0.1 1.9 11 C px 1.5 0.4 0.2 0.5 1.9 0.2 11 C py 0.3 0.3 0.0 2.6 1.5 0.2 11 C dz2 0.6 0.0 0.0 0.0 0.1 0.0 11 C dxz 0.5 0.4 0.2 0.3 0.0 0.3 11 C dyz 0.5 0.3 0.1 0.2 0.0 0.0 11 C dx2y2 0.0 0.0 0.0 0.1 0.5 0.1 11 C dxy 0.0 0.1 0.0 0.0 0.0 0.1 12 C s 3.5 0.1 0.2 0.1 1.3 8.1 12 C pz 0.5 1.8 3.6 0.7 1.6 2.3 12 C px 22.3 0.5 11.3 3.7 1.9 0.7 12 C py 5.5 1.8 0.2 0.5 0.8 0.9 12 C dz2 0.0 0.0 0.0 0.0 0.1 0.7 12 C dxz 0.0 0.1 0.2 0.0 0.0 0.0 12 C dyz 0.0 0.0 1.0 0.3 0.1 0.8 12 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 12 C dxy 0.0 0.1 0.1 0.1 0.0 0.0 13 O s 0.1 0.2 0.4 0.0 0.5 1.7 13 O pz 0.6 0.1 0.1 0.0 0.0 1.3 13 O px 0.6 0.3 0.1 0.6 0.1 0.2 13 O py 0.8 0.5 0.9 0.4 0.0 0.7 13 O dz2 0.0 0.0 0.0 0.0 0.0 0.4 13 O dyz 0.0 0.0 0.1 0.0 0.0 0.3 14 O pz 0.1 0.1 0.2 0.1 0.7 0.0 14 O px 0.8 0.1 0.9 0.0 0.1 0.1 14 O py 1.2 0.3 0.2 0.0 0.2 0.3 14 O dz2 0.5 0.1 0.0 0.0 0.1 0.0 14 O dxz 0.0 0.0 0.0 0.0 0.1 0.0 14 O dyz 0.0 0.0 0.5 0.2 0.1 0.4 14 O dx2y2 0.5 0.0 0.0 0.1 0.2 0.1 15 H s 0.0 1.2 0.0 0.1 0.8 0.4 15 H px 0.0 0.0 0.0 0.5 0.2 0.4 15 H py 0.0 0.1 0.0 0.2 0.1 0.1 16 H s 0.3 0.1 0.0 0.4 0.1 0.2 16 H pz 0.0 0.0 0.0 0.2 0.1 0.2 16 H py 0.0 0.4 0.0 0.0 0.7 0.1 17 H s 0.1 1.4 0.0 0.8 1.7 0.1 17 H pz 0.0 0.2 0.0 0.0 0.3 0.3 17 H px 0.0 0.0 0.0 0.1 0.0 0.1 17 H py 0.0 0.0 0.0 0.1 0.0 0.1 18 H s 0.0 0.2 0.0 1.4 0.1 0.6 18 H pz 0.0 0.1 0.0 0.0 0.2 0.3 18 H px 0.0 0.0 0.0 0.0 0.1 0.2 18 H py 0.0 0.1 0.0 0.1 0.0 0.0 19 H s 0.0 1.2 0.0 0.2 0.0 0.0 19 H pz 0.0 0.1 0.0 0.4 0.2 0.2 19 H py 0.0 0.0 0.0 0.3 0.1 0.3 20 H s 0.2 0.4 0.0 0.3 1.1 0.8 20 H pz 0.0 0.4 0.0 0.3 0.0 0.1 20 H px 0.0 0.1 0.0 0.2 0.0 0.0 21 H s 0.2 0.1 0.0 0.2 0.1 0.5 21 H px 0.6 0.0 0.1 0.2 0.0 0.2 21 H py 0.0 0.3 0.0 0.2 0.1 0.0 22 H s 0.0 0.1 0.8 0.4 0.6 0.2 22 H pz 0.0 0.0 0.1 0.0 0.1 0.0 22 H px 0.0 0.1 0.1 0.9 0.1 0.1 22 H py 0.0 0.2 0.0 0.0 0.4 0.1 23 H s 0.3 0.4 0.5 0.4 0.1 1.6 23 H pz 0.0 0.1 0.0 0.0 0.2 0.1 23 H px 0.0 0.3 0.0 0.0 0.6 0.0 23 H py 0.0 0.0 0.0 0.2 0.0 0.3 24 H s 0.6 3.3 0.1 0.4 4.0 0.1 24 H px 0.0 0.4 0.0 0.4 0.1 1.4 24 H py 0.0 0.1 0.0 0.3 0.3 0.0 25 H s 0.1 1.7 1.6 0.0 1.6 0.1 25 H px 0.1 0.0 1.0 0.2 0.3 0.1 25 H py 0.1 0.0 0.0 0.0 0.1 0.4 26 H s 0.2 0.3 4.6 0.7 0.1 0.3 26 H pz 0.0 0.0 0.6 0.0 0.0 0.0 26 H px 0.1 0.3 0.2 0.0 0.0 0.0 26 H py 0.0 0.0 0.0 0.3 0.1 0.0 27 H s 1.3 8.9 0.1 0.8 0.1 0.1 27 H pz 0.1 0.8 0.0 0.2 0.0 0.0 27 H px 0.0 0.0 0.3 0.1 0.2 0.4 28 H s 1.8 0.2 0.5 0.2 0.4 0.2 28 H pz 0.5 0.0 0.3 0.0 0.1 0.0 28 H px 0.0 0.1 0.1 0.0 0.0 0.1 28 H py 0.0 0.1 0.0 0.2 0.2 0.0 29 H s 0.1 0.4 0.1 0.6 0.0 0.1 29 H pz 0.5 0.0 0.0 0.0 0.0 0.1 29 H px 0.4 0.0 0.0 0.1 0.1 0.3 29 H py 0.2 0.0 0.1 0.0 0.1 0.0 30 H s 0.5 0.0 0.3 0.5 1.7 0.1 30 H pz 0.3 0.3 0.2 0.2 0.1 0.7 30 H px 0.2 0.0 0.2 0.0 0.0 0.0 30 H py 0.0 0.1 0.2 0.0 0.1 0.0 31 H s 3.7 1.6 0.8 0.6 0.0 0.1 31 H pz 0.4 0.0 0.1 0.0 0.0 0.0 31 H px 0.0 0.1 0.0 0.0 0.5 0.1 31 H py 0.0 0.1 0.4 0.1 0.1 0.3 32 H s 0.9 0.2 2.4 2.1 4.3 0.8 32 H pz 0.7 0.2 0.0 0.0 0.3 0.0 32 H py 1.5 0.5 0.2 0.3 0.1 0.1 108 109 110 111 112 113 0.55086 0.56508 0.57228 0.58498 0.59412 0.60756 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.3 1.3 0.6 0.1 1.9 0.8 0 C pz 0.0 0.0 0.8 0.2 1.7 1.9 0 C px 0.5 0.4 0.3 0.0 7.7 3.1 0 C py 0.1 6.0 0.8 0.8 0.0 0.2 0 C dz2 0.0 0.6 0.0 0.0 0.9 0.5 0 C dyz 0.0 0.5 0.6 0.4 0.4 0.2 0 C dx2y2 0.0 0.0 0.7 0.0 0.0 0.4 0 C dxy 0.0 0.2 0.2 0.0 0.0 0.1 1 C s 0.1 0.1 0.6 0.2 3.0 0.5 1 C pz 0.1 0.2 0.1 0.1 0.8 1.3 1 C px 0.2 1.6 1.6 0.2 1.0 2.9 1 C py 0.7 8.9 0.2 2.2 0.3 4.0 1 C dz2 0.0 0.0 0.2 0.0 0.1 0.0 1 C dxz 0.0 0.0 0.1 0.0 0.0 0.1 1 C dyz 0.0 0.7 0.0 0.2 0.1 0.2 1 C dx2y2 0.0 0.2 0.1 0.0 0.3 0.2 1 C dxy 0.0 0.3 0.3 0.0 0.1 0.0 2 C s 0.2 0.0 0.2 0.0 0.1 1.1 2 C pz 0.1 2.2 0.1 0.0 6.6 0.2 2 C px 0.6 0.4 1.9 0.1 2.2 0.2 2 C py 0.2 3.9 0.3 0.6 0.5 0.1 2 C dz2 0.0 0.1 0.0 0.1 0.9 0.4 2 C dyz 0.0 0.2 0.0 0.2 0.2 0.1 2 C dx2y2 0.0 0.1 0.3 0.0 0.8 0.1 2 C dxy 0.0 0.8 0.5 0.0 1.1 0.0 3 C s 0.0 3.3 0.6 0.7 0.9 0.3 3 C pz 1.5 0.7 1.4 0.4 0.0 2.0 3 C px 0.3 0.9 2.8 0.3 1.8 0.4 3 C py 0.9 2.6 0.1 0.1 2.3 0.1 3 C dz2 0.4 0.5 0.2 0.0 0.0 0.4 3 C dxz 1.3 0.0 0.7 0.0 0.0 0.0 3 C dyz 0.0 0.0 0.2 0.0 0.1 0.2 3 C dx2y2 0.0 1.4 0.0 0.3 0.0 0.0 3 C dxy 0.1 0.0 0.0 0.1 0.4 0.0 4 C s 0.1 3.8 0.2 0.1 0.3 3.3 4 C pz 2.2 0.7 2.9 0.9 0.2 0.4 4 C px 0.1 4.2 0.3 0.5 1.1 1.7 4 C py 0.9 0.1 5.8 0.3 2.0 0.3 4 C dxz 1.4 0.0 0.4 0.1 0.1 0.1 4 C dyz 0.0 0.0 0.2 0.0 0.2 0.0 4 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 4 C dxy 0.2 0.1 0.0 0.2 0.1 0.0 5 C s 0.9 0.2 0.5 0.2 0.3 0.2 5 C pz 0.6 0.4 0.5 0.2 1.7 1.1 5 C px 0.7 1.6 1.4 0.5 0.0 1.0 5 C py 0.0 0.1 0.7 0.3 4.4 6.7 5 C dz2 0.0 0.0 0.1 0.0 0.0 0.2 5 C dxz 0.0 0.0 0.1 0.1 0.0 0.0 5 C dx2y2 0.0 0.1 0.2 0.0 0.0 0.0 6 C s 0.0 0.4 0.7 0.7 0.4 2.0 6 C pz 0.9 0.3 1.3 0.9 0.2 0.3 6 C px 0.4 0.7 1.0 0.7 0.1 0.2 6 C py 2.5 0.2 14.8 0.3 1.3 0.0 6 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 6 C dxz 0.2 0.2 0.1 0.3 0.0 0.1 6 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 6 C dxy 0.2 0.1 0.0 0.0 0.0 0.1 7 C s 0.7 0.5 0.3 1.1 0.2 0.4 7 C pz 1.6 0.3 1.8 0.8 0.4 0.4 7 C px 1.7 0.0 1.0 1.8 0.3 0.2 7 C py 0.9 0.1 1.3 0.9 1.8 1.6 7 C dxz 0.5 0.3 0.5 0.5 0.1 0.1 7 C dyz 0.1 0.0 0.1 0.1 0.0 0.0 7 C dxy 0.1 0.0 0.3 0.0 0.0 0.0 8 C s 0.4 1.0 0.2 0.0 0.3 1.2 8 C pz 0.4 0.2 0.3 0.2 0.7 0.8 8 C px 2.1 0.2 0.4 0.9 0.2 1.0 8 C py 1.4 0.5 0.2 0.2 2.5 2.7 8 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 8 C dxz 0.0 0.1 0.2 0.0 0.1 0.0 8 C dx2y2 0.3 0.0 0.0 0.0 0.1 0.0 8 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 9 C s 0.1 0.1 0.0 0.5 1.1 0.2 9 C pz 4.3 2.4 0.2 1.1 0.3 0.7 9 C px 1.9 0.4 2.0 0.2 0.8 0.1 9 C py 4.1 5.2 0.4 2.1 3.9 3.6 9 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 9 C dxz 0.5 0.0 0.0 0.2 0.0 0.0 9 C dx2y2 0.2 0.0 0.1 0.0 0.2 0.0 9 C dxy 0.0 0.0 0.0 0.1 0.0 0.1 10 C s 1.4 0.4 0.4 1.8 0.3 1.5 10 C pz 0.1 0.2 0.3 0.5 0.5 3.1 10 C px 3.1 0.0 0.3 3.5 0.1 0.2 10 C py 2.4 0.8 0.3 4.3 1.4 0.3 10 C dz2 0.0 0.0 0.1 0.2 0.0 0.0 10 C dxz 0.5 0.2 0.2 0.1 0.0 0.1 10 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 10 C dx2y2 0.2 0.0 0.0 0.1 0.0 0.1 10 C dxy 0.0 0.0 0.3 0.1 0.0 0.1 11 C s 0.2 0.5 0.7 6.6 0.8 0.4 11 C pz 0.2 0.1 0.4 0.0 0.1 1.4 11 C px 0.1 0.4 0.2 1.3 0.2 0.5 11 C py 0.2 1.5 1.6 17.7 2.0 1.5 11 C dz2 0.0 0.2 0.0 0.1 0.1 0.4 11 C dxz 0.1 0.0 0.0 0.0 0.0 0.4 11 C dx2y2 0.0 0.2 0.3 0.1 0.0 0.7 11 C dxy 0.2 0.0 0.0 0.1 0.0 0.0 12 C s 3.0 0.3 0.5 1.2 0.0 0.4 12 C pz 2.7 0.0 2.3 0.1 0.2 2.6 12 C px 0.5 0.2 0.0 0.2 2.1 0.7 12 C py 0.3 1.4 1.6 5.5 0.2 1.5 12 C dz2 0.0 0.1 0.1 0.6 0.0 0.7 12 C dxz 0.1 0.0 0.0 0.1 0.0 0.0 12 C dyz 0.1 0.1 0.0 0.0 0.0 0.0 13 O s 0.4 0.0 0.5 0.1 0.0 0.0 13 O pz 0.2 0.2 0.1 0.9 0.1 1.0 13 O px 0.2 0.0 0.0 0.0 0.0 0.0 13 O py 0.3 0.0 0.0 0.2 0.0 0.1 13 O dz2 0.0 0.1 0.0 0.5 0.0 0.2 14 O s 0.0 0.2 0.0 1.3 0.1 0.0 14 O pz 4.4 1.1 1.7 1.6 0.0 1.3 14 O px 0.1 0.0 0.0 0.0 0.6 0.1 14 O py 0.9 0.1 0.4 0.1 0.1 0.0 14 O dz2 0.4 0.1 0.2 0.2 0.0 0.1 14 O dxz 0.3 0.1 0.1 0.3 0.0 0.0 14 O dyz 0.3 0.2 0.0 0.2 0.0 0.0 14 O dx2y2 0.3 0.1 0.2 0.1 0.0 0.0 14 O dxy 0.2 0.1 0.1 0.1 0.0 0.0 15 H s 0.2 0.0 0.4 0.1 0.3 0.5 15 H pz 0.0 0.3 0.1 0.0 0.9 0.1 15 H px 0.0 0.6 0.1 0.1 0.0 0.4 15 H py 0.0 0.5 0.1 0.0 0.0 0.8 16 H s 0.0 0.0 1.3 0.6 6.5 0.2 16 H pz 0.0 0.0 0.1 0.0 0.6 0.1 16 H px 0.0 0.2 0.1 0.0 0.2 0.0 16 H py 0.0 1.6 0.6 0.4 0.1 0.0 17 H s 0.0 0.4 3.3 0.0 0.6 3.5 17 H pz 0.0 0.1 0.5 0.3 1.0 0.6 17 H px 0.0 0.5 0.0 0.2 0.0 0.0 17 H py 0.0 0.0 0.2 0.0 0.2 0.7 18 H s 0.0 0.6 0.9 0.3 1.7 0.9 18 H pz 0.0 0.1 0.0 0.0 0.2 0.1 18 H px 0.0 0.0 0.0 0.0 0.4 0.0 18 H py 0.1 0.5 0.0 0.0 0.6 0.1 19 H s 0.1 0.0 0.0 0.3 1.2 0.5 19 H pz 0.0 1.1 0.2 0.1 0.0 0.3 19 H px 0.0 0.1 0.1 0.1 0.4 0.1 20 H s 0.0 0.3 0.3 0.2 0.9 0.2 20 H pz 0.0 0.1 0.1 0.2 0.2 0.1 20 H px 0.0 0.6 1.0 0.0 1.9 0.0 20 H py 0.0 0.4 0.0 0.0 0.0 0.0 21 H s 0.1 0.5 1.4 0.1 4.6 0.9 21 H pz 0.0 0.1 0.2 0.1 0.1 0.1 21 H px 0.3 0.1 0.0 0.0 0.9 0.0 21 H py 0.1 1.7 0.6 0.1 0.8 0.0 22 H s 3.5 3.4 0.5 0.2 0.1 0.6 22 H pz 0.2 0.4 0.0 0.0 0.2 0.1 22 H px 0.1 0.2 1.3 0.2 0.0 0.1 22 H py 0.3 0.2 0.2 0.0 0.3 0.0 23 H s 1.8 0.2 2.0 0.0 0.1 2.1 23 H pz 0.0 0.5 0.6 0.0 0.1 0.1 23 H px 0.2 0.1 0.1 0.0 0.2 0.3 23 H py 0.1 1.1 0.2 0.2 0.0 0.8 24 H s 0.0 0.1 0.4 0.3 0.1 0.1 24 H pz 0.2 0.0 0.1 0.1 0.0 0.0 24 H px 0.4 0.6 0.7 0.1 0.1 0.1 24 H py 0.0 0.0 0.0 0.0 0.2 0.1 25 H s 0.6 0.8 0.3 0.4 0.0 0.6 25 H pz 0.0 0.0 0.1 0.0 0.1 0.1 25 H px 0.7 0.5 0.5 0.0 0.0 0.1 26 H s 0.4 0.3 0.3 0.1 0.5 0.0 26 H pz 0.1 0.1 0.0 0.1 0.0 0.0 26 H px 1.8 0.0 0.2 0.4 0.2 0.3 27 H s 1.2 0.1 0.1 0.2 0.1 0.0 27 H px 1.2 0.1 0.4 0.4 0.0 0.0 27 H py 0.1 0.0 0.0 0.0 0.0 0.0 28 H s 3.6 0.2 0.2 2.1 0.0 0.2 28 H pz 0.4 0.0 0.2 0.1 0.0 0.1 28 H px 0.4 0.0 0.0 0.2 0.0 0.1 28 H py 0.1 0.0 0.2 0.2 0.0 0.1 29 H s 0.2 0.4 0.5 1.0 0.4 0.3 29 H pz 0.0 0.0 0.0 0.5 0.1 0.1 29 H px 0.1 0.1 0.1 0.0 0.0 0.1 29 H py 0.1 0.0 0.0 0.0 0.0 0.1 30 H s 0.0 0.8 1.6 0.4 0.0 4.7 30 H pz 0.1 0.0 0.0 0.1 0.0 0.6 30 H px 0.0 0.0 0.2 0.2 0.1 0.7 30 H py 0.4 0.0 0.1 0.1 0.0 0.0 31 H s 0.0 0.1 0.4 1.0 1.0 0.2 31 H pz 0.0 0.1 0.4 0.5 0.3 0.1 31 H px 0.0 0.1 0.2 0.0 0.0 1.2 31 H py 0.2 0.0 0.0 0.0 0.0 0.1 32 H s 13.3 5.9 4.3 10.7 0.1 1.5 32 H pz 1.6 0.5 0.6 1.0 0.0 0.4 32 H px 0.1 0.1 0.0 0.2 0.0 0.0 32 H py 0.1 0.2 0.0 0.1 0.0 0.1 114 115 116 117 118 119 0.60835 0.62309 0.63940 0.64547 0.64663 0.64967 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 2.8 0.1 0.2 0.2 6.2 8.6 0 C pz 0.7 1.0 0.8 0.3 1.5 0.5 0 C px 8.3 0.2 0.4 0.3 1.3 1.3 0 C py 0.3 0.2 1.6 0.2 0.1 0.5 0 C dz2 0.7 0.0 0.2 0.1 0.0 1.4 0 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 0 C dx2y2 0.0 0.2 0.1 0.0 0.0 0.0 0 C dxy 0.0 0.0 0.4 0.0 0.0 0.1 1 C s 5.1 3.0 0.3 0.1 0.1 1.9 1 C pz 0.2 3.8 5.7 0.4 3.4 0.1 1 C px 0.4 1.5 0.0 1.1 0.2 0.6 1 C py 0.4 0.0 4.7 0.6 4.2 0.0 1 C dxz 0.0 0.2 0.0 0.0 0.0 0.0 1 C dyz 0.0 0.1 0.0 0.0 0.0 0.1 1 C dx2y2 0.0 0.2 0.0 0.0 0.1 0.2 1 C dxy 0.1 0.0 0.1 0.0 0.0 0.0 2 C s 4.5 2.6 0.7 0.1 0.1 8.5 2 C pz 5.0 2.9 0.8 0.7 0.5 4.6 2 C px 0.1 0.0 0.9 1.6 1.7 1.7 2 C py 0.8 0.3 0.7 0.1 0.5 0.7 2 C dz2 0.0 0.3 0.1 0.0 0.0 0.0 2 C dxz 0.0 0.0 0.2 0.1 0.1 0.1 2 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 2 C dx2y2 0.3 0.0 0.2 0.1 0.3 2.5 2 C dxy 0.1 0.0 0.5 0.0 0.0 0.0 3 C s 3.3 0.6 0.1 0.2 11.2 0.7 3 C pz 0.8 0.8 1.3 0.1 1.8 0.4 3 C px 1.4 0.7 0.1 0.2 2.4 1.1 3 C py 4.8 3.4 0.3 0.5 0.0 1.8 3 C dz2 0.1 0.0 0.2 0.1 0.6 0.2 3 C dxz 0.2 0.0 0.1 0.1 0.1 0.0 3 C dyz 0.0 0.1 0.0 0.0 0.0 0.0 3 C dx2y2 0.3 0.0 0.1 0.0 0.0 0.1 3 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 4 C s 0.2 0.1 0.8 0.1 0.4 0.6 4 C pz 0.1 1.0 1.6 1.6 0.5 0.5 4 C px 0.2 0.3 0.0 0.1 1.9 0.4 4 C py 2.4 0.0 0.9 1.4 0.6 0.8 4 C dxz 0.3 0.0 0.0 0.1 0.0 0.0 4 C dyz 0.0 0.1 0.0 0.0 0.1 0.1 4 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.3 4 C dxy 0.1 0.0 0.0 0.0 0.1 0.0 5 C s 0.6 1.1 0.6 2.0 1.9 0.5 5 C pz 0.6 0.1 0.6 1.4 3.0 0.2 5 C px 0.1 0.5 0.1 1.3 0.5 0.3 5 C py 0.2 6.1 3.7 0.6 0.0 0.2 5 C dz2 0.2 0.0 0.1 0.4 0.0 0.1 5 C dyz 0.2 0.0 0.1 0.3 0.1 0.2 5 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 6 C s 0.4 0.6 0.4 2.1 1.0 0.1 6 C pz 1.0 1.4 0.3 3.4 0.9 0.0 6 C px 0.0 0.7 0.1 0.4 0.2 0.7 6 C py 0.0 0.0 0.1 0.7 0.4 0.4 6 C dz2 0.0 0.1 0.1 0.3 0.0 0.0 6 C dyz 0.0 0.1 0.0 0.1 0.1 0.1 7 C s 0.0 0.0 0.2 0.0 0.0 0.1 7 C pz 1.3 1.8 1.7 2.8 0.3 0.0 7 C px 0.1 0.2 0.7 0.1 0.1 0.0 7 C py 1.1 0.0 3.7 4.4 0.8 0.9 7 C dxz 0.4 0.0 0.0 0.3 0.1 0.1 7 C dx2y2 0.0 0.3 0.3 0.0 0.0 0.0 8 C s 1.1 2.3 0.2 3.5 0.0 0.0 8 C pz 1.3 0.1 0.3 3.3 1.1 0.1 8 C px 0.2 2.1 0.3 1.8 0.7 0.5 8 C py 6.9 0.5 3.5 0.3 0.8 2.0 8 C dz2 0.1 0.4 0.0 0.5 0.0 0.0 8 C dxz 0.0 0.0 0.0 0.0 0.1 0.0 8 C dyz 0.1 0.4 0.0 0.1 0.0 0.3 8 C dx2y2 0.1 0.2 0.2 0.0 0.1 0.0 9 C s 0.1 0.0 4.4 2.2 0.6 0.4 9 C pz 0.2 0.7 2.4 2.5 0.0 1.2 9 C px 0.3 0.3 0.1 0.8 0.1 0.5 9 C py 3.2 0.1 0.1 0.2 0.1 2.7 9 C dz2 0.0 0.0 0.0 0.3 0.0 0.1 9 C dxz 0.0 0.0 0.2 0.1 0.0 0.0 9 C dyz 0.2 0.1 0.0 0.2 0.4 0.3 9 C dx2y2 0.0 0.2 0.0 0.0 0.1 0.1 9 C dxy 0.0 0.0 0.2 0.0 0.0 0.0 10 C s 0.2 3.9 2.4 0.0 0.2 0.0 10 C pz 0.3 1.9 0.4 0.1 0.0 0.1 10 C px 0.4 6.3 1.9 0.2 0.4 0.1 10 C py 0.1 1.2 0.9 0.1 1.1 0.3 10 C dz2 0.0 0.1 0.1 0.0 0.0 0.0 10 C dxz 0.2 0.2 0.2 0.0 0.0 0.0 10 C dyz 0.0 0.2 0.6 0.2 0.0 0.0 10 C dx2y2 0.0 0.2 0.0 0.0 0.1 0.0 10 C dxy 0.0 0.0 0.4 0.0 0.0 0.0 11 C s 0.1 0.4 0.3 3.9 1.3 0.3 11 C pz 0.0 0.9 0.6 1.1 0.1 0.3 11 C px 0.6 0.3 1.4 0.2 0.0 0.0 11 C py 0.0 0.5 0.3 2.7 0.0 0.1 11 C dz2 0.4 0.4 0.0 0.0 0.0 0.0 11 C dxz 0.0 0.2 0.2 0.1 0.0 0.2 11 C dyz 0.0 0.0 0.0 0.5 0.0 0.0 11 C dx2y2 0.2 0.2 0.7 0.0 0.1 0.1 11 C dxy 0.0 0.4 0.1 0.0 0.0 0.0 12 C s 2.0 1.4 0.8 0.8 0.0 0.0 12 C pz 0.4 1.2 3.4 2.2 0.1 0.2 12 C px 1.5 3.7 3.6 1.4 0.0 1.0 12 C py 0.0 2.3 0.8 3.2 0.2 1.4 12 C dz2 0.0 0.0 0.3 0.2 0.0 0.0 12 C dyz 0.2 0.3 0.1 0.3 0.0 0.1 12 C dxy 0.0 0.1 0.1 0.0 0.0 0.0 13 O s 0.3 0.4 0.0 0.1 0.0 0.0 13 O pz 0.2 0.7 1.0 1.0 0.0 0.0 13 O px 0.0 0.2 0.1 0.2 0.0 0.0 13 O py 0.1 0.3 0.1 0.4 0.1 0.2 13 O dz2 0.0 0.2 0.2 0.3 0.0 0.0 13 O dyz 0.1 0.1 0.2 0.4 0.0 0.0 14 O s 0.0 0.0 0.3 0.3 0.0 0.1 14 O pz 0.0 0.2 0.1 0.7 0.4 0.6 14 O px 0.1 1.1 0.4 0.4 0.0 0.3 14 O py 0.1 0.0 0.0 0.1 0.0 0.0 15 H s 1.2 0.5 0.3 0.6 0.3 2.1 15 H pz 0.0 0.0 0.1 0.2 0.0 1.1 15 H px 0.2 0.2 0.1 0.1 0.1 0.2 15 H py 0.5 0.4 0.0 0.0 0.1 0.0 16 H s 0.5 1.2 1.3 0.8 0.5 7.7 16 H pz 0.0 0.4 0.0 0.1 0.4 1.7 16 H px 0.0 0.4 0.2 0.1 0.8 0.0 16 H py 0.0 0.0 0.2 0.1 0.1 0.0 17 H s 1.0 0.2 1.5 0.0 0.1 0.1 17 H pz 0.1 0.2 0.1 0.1 0.2 0.2 17 H px 0.1 0.1 0.3 0.0 0.1 0.1 17 H py 0.2 0.1 0.1 0.0 0.0 0.3 18 H s 5.5 3.7 0.1 0.3 0.3 0.6 18 H pz 0.9 0.0 0.1 0.0 0.1 0.1 18 H px 0.3 0.1 0.0 0.1 0.0 0.0 18 H py 0.5 0.1 0.0 0.1 0.0 0.0 19 H s 0.2 0.4 2.9 0.6 0.0 3.7 19 H pz 0.3 0.2 0.2 0.0 0.0 0.6 19 H px 0.1 0.0 1.0 0.5 0.2 0.1 19 H py 0.0 0.0 0.0 0.0 0.2 1.5 20 H s 0.2 0.0 0.2 0.0 1.4 7.8 20 H pz 0.0 0.0 0.2 0.0 0.0 0.0 20 H px 0.2 0.0 0.1 0.1 0.1 0.1 20 H py 0.1 0.0 0.1 0.0 0.2 1.8 21 H s 3.2 0.3 0.9 0.3 0.0 3.6 21 H pz 0.0 0.0 0.5 0.0 0.0 0.0 21 H px 0.9 0.2 0.1 0.0 0.1 0.0 21 H py 0.1 0.0 0.1 0.0 0.2 0.0 22 H s 0.1 0.0 0.8 1.0 15.7 0.7 22 H pz 0.2 0.0 0.0 0.0 3.8 0.1 22 H px 0.0 0.2 0.1 0.0 0.5 0.1 22 H py 0.0 0.5 0.3 0.0 0.4 0.1 23 H s 2.4 0.7 0.3 0.0 4.1 0.0 23 H pz 0.3 0.0 0.0 0.1 1.0 0.0 23 H px 0.0 0.0 0.0 0.0 0.1 0.2 23 H py 0.2 0.1 0.0 0.0 0.3 0.3 24 H s 1.8 0.0 0.0 4.8 1.0 0.6 24 H pz 0.1 0.1 0.0 0.8 0.6 0.1 24 H px 0.1 0.1 0.0 0.1 0.0 0.0 24 H py 0.0 0.1 0.3 0.1 0.2 0.0 25 H s 0.1 0.6 0.0 2.6 1.6 0.3 25 H pz 0.0 0.5 0.3 1.1 0.1 0.0 25 H px 0.1 0.0 0.1 0.0 0.2 0.1 25 H py 0.0 0.0 0.0 0.0 0.1 0.1 26 H s 0.9 1.9 0.6 3.6 0.3 1.0 26 H pz 0.0 0.1 0.1 1.4 0.0 0.0 26 H px 0.1 0.1 0.1 0.0 0.0 0.0 26 H py 0.0 0.1 0.0 0.0 0.1 0.2 27 H s 1.0 0.4 1.4 4.6 1.2 2.0 27 H pz 0.1 0.0 0.3 1.0 0.0 0.4 27 H px 0.1 0.1 0.4 0.2 0.1 0.0 27 H py 0.0 0.0 0.2 0.2 0.0 0.3 28 H s 0.3 2.0 4.4 0.1 0.0 0.0 28 H pz 0.0 0.3 0.0 0.0 0.0 0.0 28 H py 0.0 0.1 0.2 0.0 0.1 0.1 29 H s 0.1 0.2 0.4 2.2 0.7 0.1 29 H pz 0.0 0.1 0.1 0.2 0.2 0.0 29 H px 0.2 0.0 0.2 0.0 0.1 0.0 29 H py 0.1 0.4 0.1 0.4 0.2 0.0 30 H s 2.0 2.7 5.2 0.1 1.3 0.2 30 H pz 0.0 0.2 0.2 0.1 0.0 0.1 30 H px 0.1 0.6 0.9 0.0 0.3 0.1 30 H py 0.1 0.7 0.0 0.1 0.1 0.0 31 H s 0.0 1.5 0.2 0.9 0.3 0.6 31 H pz 0.1 0.0 0.4 0.0 0.0 0.0 31 H px 0.3 1.2 0.0 0.0 0.2 0.1 31 H py 0.0 0.3 0.0 0.0 0.0 0.0 32 H s 0.0 0.0 0.0 1.1 0.5 0.3 32 H pz 0.0 0.1 0.0 0.3 0.1 0.2 120 121 122 123 124 125 0.65451 0.65934 0.66408 0.66668 0.67325 0.68071 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 6.3 2.1 0.8 2.0 0.1 1.6 0 C pz 1.0 0.2 0.2 0.0 0.0 2.7 0 C px 0.1 0.1 0.6 0.4 0.7 3.4 0 C py 1.6 0.8 0.4 1.1 0.0 0.5 0 C dz2 0.0 0.0 0.2 0.0 0.0 0.1 0 C dxz 0.2 0.0 0.0 0.0 0.0 0.2 0 C dyz 0.1 0.0 0.0 0.0 0.0 0.2 0 C dx2y2 0.0 0.1 0.3 0.0 0.0 0.3 0 C dxy 0.1 0.2 0.0 0.1 0.0 0.0 1 C s 0.0 0.3 0.6 0.7 1.6 1.2 1 C pz 1.2 0.0 3.0 6.1 2.6 0.4 1 C px 1.2 6.0 0.4 0.0 0.1 1.1 1 C py 1.5 1.2 0.3 2.2 0.3 1.5 1 C dxz 0.0 0.0 0.0 0.1 0.0 0.1 1 C dxy 0.0 0.1 0.0 0.0 0.2 0.1 2 C s 4.1 0.3 2.6 0.2 0.1 0.0 2 C pz 0.5 0.3 0.1 1.2 0.2 0.8 2 C px 0.5 1.3 0.0 0.2 0.2 0.2 2 C py 2.6 0.6 0.0 0.0 4.5 0.2 2 C dz2 0.0 0.1 0.1 0.0 0.2 0.0 2 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 2 C dyz 0.1 0.0 0.0 0.0 0.3 0.0 2 C dx2y2 0.1 0.1 0.0 0.1 0.5 0.5 2 C dxy 0.0 0.2 0.0 0.0 0.6 0.1 3 C s 0.7 0.4 0.2 0.0 0.1 0.3 3 C pz 1.6 0.4 0.7 0.4 1.3 0.6 3 C px 0.9 0.2 0.4 0.4 0.2 0.0 3 C py 0.2 0.6 0.3 1.4 0.0 0.1 3 C dz2 0.0 0.1 0.0 0.1 0.1 0.0 3 C dxz 0.0 0.0 0.0 0.1 0.1 0.1 3 C dyz 0.0 0.0 0.0 0.2 0.1 0.0 3 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 4 C s 0.2 0.2 0.1 0.3 0.0 0.1 4 C pz 0.2 1.6 0.1 0.3 1.1 0.5 4 C px 0.3 0.5 1.2 0.6 0.2 0.3 4 C py 0.0 1.7 0.4 1.9 1.9 0.1 4 C dxy 0.1 0.0 0.0 0.1 0.0 0.1 5 C s 0.5 0.3 1.6 1.7 0.0 0.3 5 C pz 1.7 0.9 0.8 3.1 0.2 0.3 5 C px 0.0 0.3 0.1 1.1 0.0 0.0 5 C py 0.3 0.2 0.4 0.3 2.1 0.1 5 C dz2 0.0 0.1 0.0 0.3 0.0 0.0 5 C dxz 0.0 0.0 0.1 0.1 0.0 0.1 5 C dyz 0.1 0.0 0.0 0.0 0.2 0.1 6 C s 0.1 2.0 3.6 0.5 0.1 0.2 6 C pz 0.0 0.1 0.5 0.1 0.1 2.1 6 C px 0.4 0.6 2.4 1.0 0.0 0.8 6 C py 0.6 3.1 1.3 0.6 3.1 0.2 6 C dyz 0.3 0.5 0.0 0.0 0.0 0.1 7 C s 0.1 0.0 1.2 0.8 0.0 1.6 7 C pz 0.3 0.5 1.1 0.2 0.2 0.0 7 C px 0.1 0.8 2.1 0.9 0.1 0.0 7 C py 4.4 2.4 1.6 0.1 0.3 0.0 7 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 7 C dxz 0.1 0.0 0.3 0.2 0.0 0.0 7 C dyz 0.1 0.0 0.0 0.1 0.0 0.2 7 C dx2y2 0.3 0.0 0.3 0.0 0.0 0.0 7 C dxy 0.1 0.0 0.1 0.0 0.2 0.0 8 C s 0.1 2.5 1.1 0.2 0.2 0.4 8 C pz 1.1 1.8 2.0 2.1 0.8 0.1 8 C px 0.1 1.4 0.6 0.5 1.6 0.1 8 C py 2.8 2.1 1.1 1.0 0.1 0.0 8 C dz2 0.1 0.2 0.0 0.0 0.3 0.0 8 C dxz 0.1 0.0 0.1 0.1 0.1 0.0 8 C dyz 0.8 0.4 0.0 0.1 0.0 0.0 8 C dx2y2 0.1 0.0 0.0 0.2 0.0 0.0 9 C s 2.0 0.6 0.4 0.1 0.1 0.2 9 C pz 0.2 0.2 0.7 1.1 0.3 0.5 9 C px 0.3 0.7 0.6 1.0 1.6 0.2 9 C py 0.6 3.8 0.1 1.3 1.0 0.9 9 C dz2 0.0 0.0 0.0 0.2 0.0 0.0 9 C dxz 0.0 0.0 0.2 0.0 0.0 0.1 9 C dyz 0.2 0.2 0.0 0.0 0.0 0.0 9 C dx2y2 0.1 0.0 0.0 0.0 0.3 0.0 10 C s 1.6 0.0 1.4 1.3 1.0 0.1 10 C pz 3.0 1.6 3.8 1.1 1.5 0.7 10 C px 4.7 0.3 12.7 0.2 0.0 0.0 10 C py 1.1 0.2 0.2 0.6 0.0 14.2 10 C dyz 0.2 0.0 0.1 0.0 0.4 0.0 10 C dx2y2 0.2 0.0 0.0 0.1 0.0 0.0 10 C dxy 0.0 0.1 0.1 0.2 0.0 0.0 11 C s 1.4 1.2 0.0 4.7 4.3 3.0 11 C pz 0.1 0.3 1.2 0.3 0.4 9.7 11 C px 0.3 6.7 4.1 0.4 4.4 3.8 11 C py 0.3 1.4 0.4 2.9 1.8 2.9 11 C dz2 0.0 0.3 0.0 0.0 0.0 0.1 11 C dxz 0.0 0.0 0.2 0.0 0.4 0.2 11 C dyz 0.0 0.0 0.5 0.0 0.0 0.3 11 C dx2y2 0.1 0.4 0.3 0.2 0.2 0.4 11 C dxy 0.5 0.4 0.4 0.0 0.0 0.0 12 C s 0.2 0.3 0.0 1.4 0.3 0.3 12 C pz 2.1 0.3 3.0 6.9 13.4 1.1 12 C px 0.9 0.2 0.0 0.3 0.1 0.3 12 C py 2.7 0.1 1.4 0.8 0.5 0.5 12 C dz2 0.2 0.3 0.1 0.6 1.1 0.0 12 C dxz 0.1 0.0 0.1 0.0 0.2 0.0 12 C dyz 0.4 0.0 0.0 0.2 0.2 0.1 13 O s 0.1 0.1 0.0 0.6 0.0 0.1 13 O pz 0.8 0.8 0.2 2.4 3.8 0.1 13 O px 0.0 0.1 0.4 0.0 0.4 0.1 13 O py 1.2 0.6 0.0 1.2 0.3 0.1 13 O dz2 0.2 0.1 0.0 0.9 0.6 0.0 13 O dyz 0.3 0.0 0.1 0.8 0.4 0.1 14 O s 0.1 0.0 0.2 0.0 0.6 0.1 14 O pz 2.3 0.0 0.0 0.2 0.1 2.8 14 O px 0.2 0.2 0.0 0.0 0.4 0.6 14 O py 0.1 0.0 0.0 0.4 0.3 0.1 15 H s 1.3 1.3 0.1 0.1 0.4 2.5 15 H pz 0.3 0.4 0.0 0.0 0.0 0.1 15 H px 0.2 0.0 0.1 0.1 0.0 0.2 15 H py 0.0 0.1 0.2 0.0 0.0 0.3 16 H s 0.2 0.5 0.3 0.2 0.0 1.5 16 H pz 0.1 0.4 0.0 0.1 0.0 0.1 16 H px 0.2 0.0 0.1 0.3 0.0 0.0 16 H py 0.1 0.0 0.1 0.0 0.0 0.0 17 H s 1.9 4.7 2.2 1.7 0.1 2.0 17 H px 0.7 0.3 0.0 0.2 0.0 0.0 17 H py 0.7 1.0 0.4 0.3 0.0 0.4 18 H s 0.0 0.2 0.2 2.6 2.5 1.3 18 H pz 0.0 0.0 0.1 0.3 0.7 0.0 18 H px 0.0 0.1 0.0 0.1 0.0 0.0 18 H py 0.0 0.0 0.0 0.3 0.0 0.2 19 H s 0.1 0.3 1.1 0.3 3.1 0.0 19 H pz 0.0 0.1 0.2 0.1 0.3 0.0 19 H px 0.0 0.0 0.1 0.0 0.2 0.0 19 H py 0.0 0.4 0.4 0.1 0.0 0.0 20 H s 2.9 1.9 2.2 1.1 6.0 1.5 20 H pz 0.3 0.1 0.0 0.1 0.0 0.1 20 H px 0.0 0.4 0.1 0.0 0.2 0.0 20 H py 1.0 0.1 0.7 0.1 0.5 0.1 21 H s 0.1 0.5 2.3 0.4 0.7 1.3 21 H pz 0.2 0.4 0.0 0.0 0.0 0.0 21 H px 0.0 0.1 0.6 0.3 0.0 0.1 22 H s 1.5 0.2 0.7 1.9 1.4 0.1 22 H pz 0.5 0.0 0.0 0.1 0.1 0.0 22 H px 0.0 0.0 0.2 0.0 0.0 0.1 22 H py 0.0 0.0 0.1 0.4 0.0 0.0 23 H s 0.2 0.2 0.0 0.2 0.8 1.4 23 H pz 0.0 0.0 0.1 0.1 0.0 0.4 23 H px 0.0 0.1 0.1 0.0 0.1 0.0 24 H s 1.4 0.6 0.4 4.1 0.9 0.2 24 H pz 0.3 0.3 0.1 0.9 0.0 0.0 24 H px 0.0 0.0 0.0 0.3 0.1 0.0 24 H py 0.0 0.0 0.0 0.0 0.4 0.1 25 H s 0.8 3.8 1.1 0.3 1.2 0.5 25 H pz 0.0 0.6 0.3 0.0 0.0 0.1 25 H px 0.0 0.0 0.2 0.1 0.1 0.0 25 H py 0.4 0.7 0.2 0.0 0.1 0.0 26 H s 4.1 3.7 0.0 1.4 0.3 0.2 26 H pz 0.2 0.7 0.0 0.4 0.1 0.0 26 H px 0.0 0.0 0.1 0.0 0.0 0.1 26 H py 0.8 0.5 0.3 0.1 0.0 0.1 27 H s 1.3 2.0 1.3 0.5 0.1 0.6 27 H pz 0.3 0.3 0.1 0.3 0.0 0.0 27 H px 0.0 0.0 0.7 0.0 0.1 0.2 27 H py 0.2 0.3 0.0 0.0 0.0 0.0 28 H s 3.5 0.1 1.9 1.1 0.1 1.0 28 H pz 0.5 0.1 0.2 0.5 0.4 0.0 28 H px 0.4 0.2 0.5 0.3 0.0 0.0 28 H py 0.0 0.0 0.3 0.0 0.1 1.2 29 H s 0.0 2.9 1.3 1.6 1.6 7.0 29 H pz 0.0 0.3 0.0 0.4 0.4 0.9 29 H px 0.1 0.4 0.2 0.1 0.2 0.2 29 H py 0.1 0.2 1.1 0.1 0.0 0.1 30 H s 0.0 2.7 3.3 2.4 4.2 1.4 30 H pz 0.1 0.1 0.0 0.0 0.3 0.0 30 H px 0.0 0.3 1.0 0.8 1.2 0.1 30 H py 0.6 0.2 0.6 0.0 0.1 0.1 31 H s 0.3 1.7 1.8 0.8 0.0 0.9 31 H pz 0.0 0.2 0.6 0.2 0.1 0.1 31 H px 0.2 0.0 0.1 0.2 0.2 0.0 31 H py 0.0 0.5 0.0 0.1 0.0 0.0 32 H s 0.9 0.0 0.0 1.5 0.6 2.2 32 H pz 0.5 0.0 0.0 0.1 0.0 0.5 32 H py 0.0 0.0 0.3 0.4 0.4 0.2 126 127 128 129 130 131 0.68232 0.68419 0.68799 0.69427 0.70172 0.70600 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 2.1 1.1 0.9 3.9 1.2 0 C pz 2.2 5.0 10.4 3.9 1.6 2.4 0 C px 0.1 0.9 0.0 1.3 6.1 2.5 0 C py 5.6 4.6 2.1 0.6 5.8 0.4 0 C dz2 0.0 0.0 0.7 0.1 0.0 0.0 0 C dxz 0.2 0.1 0.2 0.1 0.1 0.1 0 C dyz 1.1 0.5 0.3 0.0 0.2 0.2 0 C dx2y2 0.0 0.1 0.2 0.0 0.0 0.0 0 C dxy 0.4 0.1 0.1 0.0 0.4 0.0 1 C s 0.9 0.0 0.0 0.0 0.3 0.8 1 C pz 1.4 0.3 1.9 3.8 0.2 0.1 1 C px 0.7 3.3 0.2 0.5 0.5 4.7 1 C py 1.7 1.1 0.0 0.1 0.1 5.1 1 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 1 C dxz 0.2 0.0 0.0 0.1 0.0 0.1 1 C dyz 0.5 0.1 0.1 0.1 0.0 0.0 1 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 2 C s 0.8 0.0 0.0 0.6 2.2 1.5 2 C pz 0.6 1.1 1.2 0.3 3.3 1.3 2 C px 0.4 0.3 0.1 7.8 0.8 2.0 2 C py 1.2 3.3 0.6 0.3 1.9 5.2 2 C dz2 0.0 0.0 0.1 0.0 0.1 0.0 2 C dyz 0.1 0.1 0.0 0.0 0.2 0.1 2 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.1 2 C dxy 0.2 0.3 0.0 0.0 0.2 0.4 3 C s 0.2 0.3 0.6 0.6 0.3 0.7 3 C pz 0.1 0.4 5.5 0.7 0.0 0.6 3 C px 0.0 0.2 0.0 0.0 0.2 0.1 3 C py 0.7 0.0 5.2 0.0 1.8 1.5 3 C dxz 0.1 0.0 0.2 0.1 0.0 0.0 3 C dyz 0.0 0.3 0.0 0.1 0.0 0.4 3 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 4 C s 0.6 0.2 0.0 0.2 0.1 0.1 4 C pz 0.1 0.1 3.0 0.5 0.2 3.8 4 C px 0.2 0.1 0.7 0.1 0.4 0.0 4 C py 0.5 0.1 0.8 1.9 0.3 8.4 4 C dz2 0.0 0.0 0.1 0.0 0.1 0.0 4 C dxz 0.0 0.0 0.2 0.1 0.0 0.0 4 C dyz 0.0 0.0 0.1 0.1 0.1 0.0 4 C dxy 0.0 0.2 0.1 0.0 0.0 0.0 5 C s 0.1 0.0 0.0 1.0 0.8 2.4 5 C pz 0.0 0.7 1.2 0.3 2.2 1.5 5 C px 1.2 0.7 1.5 0.7 0.1 0.8 5 C py 0.3 0.4 2.3 1.1 1.2 1.2 5 C dz2 0.0 0.2 0.1 0.0 0.0 0.0 5 C dxz 0.0 0.1 0.4 0.1 0.1 0.0 5 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 5 C dx2y2 0.2 0.0 0.0 0.1 0.1 0.0 5 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 6 C s 0.1 0.6 1.1 0.0 0.0 1.0 6 C pz 0.4 4.3 1.4 0.1 1.0 0.4 6 C px 1.4 1.5 0.7 0.3 0.3 0.4 6 C py 0.0 0.5 0.0 0.3 1.6 0.0 6 C dz2 0.1 0.0 0.1 0.0 0.0 0.0 6 C dxz 0.0 0.1 0.0 0.0 0.2 0.0 7 C s 0.4 0.8 0.6 0.0 0.2 0.2 7 C pz 0.1 1.7 0.6 2.4 0.0 0.5 7 C px 0.3 0.3 0.9 0.9 0.0 0.2 7 C py 0.4 1.1 0.5 0.1 0.7 0.0 7 C dxz 0.1 0.0 0.6 0.1 0.0 0.0 7 C dxy 0.0 0.1 0.0 0.1 0.0 0.0 8 C s 0.5 0.4 0.0 0.4 0.0 0.0 8 C pz 0.4 0.1 1.5 0.4 0.0 0.1 8 C px 0.4 1.2 0.1 1.7 0.1 0.1 8 C py 0.8 0.1 0.3 1.6 2.4 2.3 8 C dz2 0.1 0.0 0.0 0.1 0.1 0.0 8 C dxz 0.0 0.0 0.0 0.2 0.0 0.0 8 C dyz 0.0 0.2 0.1 0.1 0.0 0.0 8 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.1 9 C s 0.2 0.0 1.8 0.1 0.4 1.5 9 C pz 0.1 1.1 2.1 0.1 2.6 0.0 9 C px 0.1 0.8 0.3 0.5 0.0 2.4 9 C py 0.9 0.6 0.1 0.5 0.2 3.2 9 C dz2 0.0 0.3 0.0 0.1 0.0 0.0 10 C s 1.7 0.3 0.1 0.4 0.5 0.1 10 C pz 3.4 0.2 0.0 0.9 0.1 0.7 10 C px 0.5 0.4 0.9 1.8 0.2 0.2 10 C py 0.7 0.9 0.2 0.8 3.8 0.1 10 C dxz 0.0 0.1 0.3 0.1 0.1 0.1 10 C dyz 0.0 0.0 0.0 0.0 0.2 0.0 10 C dxy 0.0 0.1 0.0 0.0 0.2 0.0 11 C s 3.3 10.0 4.1 1.3 1.9 0.2 11 C pz 8.0 3.2 1.3 6.7 4.0 0.1 11 C px 0.5 0.1 3.1 9.8 1.0 0.1 11 C py 2.6 3.6 0.7 0.2 0.8 0.1 11 C dz2 0.1 0.1 0.0 0.1 0.0 0.1 11 C dxz 0.4 0.1 0.1 0.3 0.0 0.0 11 C dyz 0.4 0.2 0.1 0.7 0.2 0.0 11 C dxy 0.2 0.1 0.0 0.0 0.0 0.0 12 C s 0.4 0.0 0.3 0.3 0.3 0.3 12 C pz 3.4 0.5 1.0 0.4 1.5 0.1 12 C px 0.1 0.2 0.1 0.2 1.5 0.2 12 C py 0.6 0.2 1.9 0.5 0.1 1.1 12 C dz2 0.4 0.0 0.1 0.1 0.0 0.0 12 C dyz 0.1 0.0 0.1 0.0 0.4 0.0 12 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 13 O s 0.3 0.0 0.1 0.0 0.3 0.2 13 O pz 1.5 0.2 0.1 0.2 0.5 0.2 13 O px 0.1 0.2 0.1 0.0 0.0 0.0 13 O py 0.7 0.0 0.6 0.1 0.2 0.1 13 O dz2 0.4 0.1 0.0 0.1 0.1 0.0 13 O dyz 0.2 0.0 0.0 0.1 0.1 0.0 14 O s 0.1 0.0 0.2 0.0 0.2 0.2 14 O pz 0.1 0.8 0.0 0.1 0.6 0.2 14 O px 0.3 0.1 0.0 0.8 0.1 0.1 14 O py 0.3 0.0 0.1 0.0 0.3 0.0 15 H s 8.9 4.9 0.4 1.6 9.8 1.2 15 H pz 0.3 0.5 0.0 0.9 0.5 0.1 15 H px 0.3 0.0 0.0 0.0 0.4 0.0 15 H py 0.8 0.3 0.0 0.0 1.1 0.0 16 H s 0.7 0.7 9.9 0.7 0.2 1.9 16 H pz 0.0 0.1 1.5 0.1 0.1 0.2 16 H px 0.0 0.0 0.1 0.0 0.2 0.1 16 H py 0.0 0.1 0.2 0.0 0.1 0.2 17 H s 1.4 1.5 1.7 1.3 0.2 0.6 17 H pz 0.2 0.0 0.0 0.4 0.0 0.0 17 H px 0.3 0.0 0.0 0.2 0.0 0.2 17 H py 0.1 0.2 0.2 0.3 0.0 0.2 18 H s 6.3 1.0 0.1 0.8 0.5 2.4 18 H pz 0.3 0.1 0.3 0.1 0.2 0.0 18 H px 0.7 0.3 0.0 0.0 0.1 0.1 18 H py 0.1 0.0 0.1 0.0 0.0 0.8 19 H s 1.1 1.7 1.1 2.2 4.8 6.3 19 H pz 0.1 0.0 0.4 0.1 0.4 0.1 19 H px 0.1 0.0 0.0 0.5 0.2 0.5 19 H py 0.1 0.3 0.0 0.2 0.2 0.9 20 H s 0.6 1.0 0.0 3.9 0.5 0.6 20 H pz 0.2 0.0 0.0 0.0 0.0 0.0 20 H px 0.0 0.1 0.0 0.6 0.1 0.0 20 H py 0.1 0.2 0.0 0.7 0.0 0.0 21 H s 0.1 0.0 0.0 0.9 0.5 0.4 21 H pz 0.0 0.0 0.0 0.0 0.0 0.3 21 H px 0.0 0.0 0.0 0.0 0.2 0.1 21 H py 0.1 0.1 0.1 0.0 0.0 0.2 22 H s 0.1 0.0 0.2 0.1 0.0 0.1 22 H pz 0.0 0.1 0.1 0.1 0.0 0.1 22 H py 0.0 0.1 0.1 0.1 0.1 0.0 23 H s 0.3 1.5 4.4 0.4 0.4 4.3 23 H pz 0.1 0.0 0.9 0.0 0.0 0.1 23 H px 0.0 0.0 0.4 0.1 0.1 0.0 23 H py 0.0 0.1 0.2 0.0 0.1 0.9 24 H s 0.1 0.8 0.3 0.2 0.6 3.1 24 H pz 0.0 0.3 0.0 0.2 0.5 0.1 24 H px 0.0 0.1 0.1 0.0 0.0 0.1 24 H py 0.0 0.0 0.1 0.1 0.1 0.8 25 H s 0.1 1.6 0.5 0.1 1.4 0.6 25 H pz 0.2 0.4 0.4 0.1 0.0 0.1 25 H px 0.0 0.2 0.1 0.1 0.0 0.1 25 H py 0.0 0.0 0.0 0.1 0.1 0.0 26 H s 0.4 1.4 0.6 0.1 0.0 0.0 26 H pz 0.2 0.0 0.0 0.0 0.0 0.0 26 H px 0.0 0.1 0.2 0.0 0.0 0.0 26 H py 0.0 0.3 0.2 0.0 0.0 0.3 27 H s 0.0 1.2 0.2 0.2 0.1 0.7 27 H pz 0.0 0.2 0.6 0.1 0.1 0.0 27 H px 0.1 0.0 0.1 0.3 0.0 0.1 27 H py 0.1 0.0 0.0 0.0 0.0 0.7 28 H s 0.6 0.8 0.1 1.6 4.6 1.3 28 H pz 0.8 0.1 0.0 0.4 0.2 0.2 28 H px 0.1 0.0 0.0 0.5 0.0 0.0 28 H py 0.1 0.1 0.0 0.1 0.2 0.0 29 H s 0.7 0.6 0.0 1.7 0.6 0.0 29 H pz 0.1 0.2 0.1 0.1 0.0 0.0 29 H px 0.0 0.0 0.0 0.0 0.1 0.1 29 H py 0.0 0.2 0.1 0.1 0.0 0.0 30 H s 0.1 0.3 0.7 2.6 0.1 0.1 30 H pz 0.0 0.1 0.2 0.0 0.3 0.1 30 H px 0.0 0.4 0.1 0.8 0.0 0.0 30 H py 0.0 0.0 0.0 0.0 0.1 0.0 31 H s 9.2 7.8 0.9 7.3 2.1 0.0 31 H pz 1.0 1.1 0.0 0.6 0.4 0.0 31 H px 0.4 0.2 0.1 0.3 0.0 0.0 31 H py 0.4 0.7 0.0 0.2 0.1 0.1 32 H s 0.5 0.2 0.1 0.3 1.1 0.0 32 H pz 0.0 0.1 0.0 0.1 0.2 0.0 32 H py 0.3 0.0 0.3 0.0 0.1 0.0 132 133 134 135 136 137 0.71334 0.71752 0.72076 0.72695 0.73048 0.73626 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 2.6 0.0 0.2 0.4 0.2 0.3 0 C pz 2.0 4.4 0.2 0.9 0.3 1.9 0 C px 11.2 0.1 0.1 0.0 0.3 0.6 0 C py 0.1 2.3 1.0 9.8 1.8 0.0 0 C dz2 0.0 0.2 0.2 0.0 0.3 0.1 0 C dxz 0.0 0.0 0.1 0.0 0.1 0.0 0 C dyz 0.1 0.1 0.0 0.0 0.1 0.0 0 C dx2y2 0.2 0.0 0.1 0.1 0.0 0.0 0 C dxy 0.0 0.1 0.0 0.0 0.1 0.0 1 C s 0.0 0.4 0.8 2.5 0.2 0.0 1 C pz 1.2 3.0 3.5 0.1 6.4 1.0 1 C px 8.5 0.0 0.1 0.1 0.8 0.7 1 C py 0.5 11.9 0.1 8.3 3.4 0.0 1 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 2 C s 2.2 7.3 0.1 0.1 1.7 1.7 2 C pz 2.0 5.2 4.1 0.5 3.0 0.5 2 C px 0.8 0.2 2.7 0.0 2.4 8.5 2 C py 1.9 4.5 1.4 2.3 1.7 0.1 2 C dxz 0.4 0.0 0.1 0.0 0.0 0.0 2 C dyz 0.0 0.1 0.1 0.5 0.0 0.0 2 C dx2y2 0.2 0.0 0.0 0.0 0.1 0.7 2 C dxy 0.1 0.1 0.0 0.0 0.5 0.0 3 C s 0.2 1.5 0.6 0.5 0.2 1.4 3 C pz 0.2 0.5 0.1 0.4 4.7 1.1 3 C px 0.7 2.5 0.6 0.1 2.0 0.8 3 C py 0.0 9.8 0.0 3.2 0.0 3.7 3 C dz2 0.2 0.0 0.0 0.0 0.1 0.1 3 C dxz 0.1 0.3 0.2 0.3 0.5 0.0 3 C dyz 0.0 0.2 0.1 0.0 0.1 0.1 3 C dxy 0.1 0.3 0.0 0.0 0.0 0.0 4 C s 0.4 0.2 2.6 0.7 0.3 0.0 4 C pz 0.3 1.2 0.4 1.1 0.2 0.2 4 C px 0.1 0.2 1.2 0.9 0.0 0.2 4 C py 0.1 0.2 0.8 0.0 2.8 0.4 4 C dxz 0.3 0.0 0.1 0.0 0.0 0.1 5 C s 0.6 2.6 0.3 1.8 0.0 0.1 5 C pz 1.6 0.7 1.0 5.4 0.2 2.6 5 C px 1.1 0.1 0.8 0.2 0.1 0.1 5 C py 1.0 0.6 0.1 5.6 0.2 0.7 5 C dz2 0.0 0.0 0.1 0.2 0.1 0.0 5 C dxz 0.1 0.1 0.2 0.1 0.1 0.1 5 C dx2y2 0.0 0.1 0.0 0.2 0.0 0.0 6 C s 1.8 0.2 3.8 0.6 0.2 0.2 6 C pz 3.2 0.1 0.1 0.0 4.3 0.5 6 C px 0.6 1.3 2.9 2.3 0.1 0.1 6 C py 0.2 0.4 1.3 4.6 0.4 1.8 6 C dz2 0.2 0.1 0.0 0.1 0.2 0.3 6 C dxz 0.1 0.0 0.0 0.0 0.1 0.0 6 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 7 C s 1.3 0.6 2.2 0.5 0.0 0.0 7 C pz 0.1 0.1 0.1 0.5 1.4 2.9 7 C px 1.0 0.2 1.1 0.6 0.4 0.2 7 C py 0.2 0.0 2.3 0.4 0.9 7.1 7 C dz2 0.0 0.0 0.2 0.0 0.1 0.1 7 C dxz 0.0 0.0 0.1 0.0 0.3 0.0 7 C dyz 0.0 0.0 0.0 0.1 0.3 0.0 7 C dx2y2 0.1 0.0 0.3 0.1 0.1 0.0 7 C dxy 0.2 0.1 0.0 0.0 0.1 0.1 8 C s 0.2 1.2 0.4 2.5 2.1 1.2 8 C pz 0.2 0.2 0.4 2.1 0.4 7.5 8 C px 0.3 0.2 4.1 0.2 0.4 0.2 8 C py 0.1 1.4 0.1 0.1 6.3 0.5 8 C dz2 0.0 0.0 0.2 0.1 0.0 0.4 8 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 8 C dyz 0.0 0.0 0.2 0.0 0.0 0.0 8 C dx2y2 0.1 0.0 0.1 0.0 0.0 0.0 9 C s 0.3 0.0 0.9 0.1 0.4 2.2 9 C pz 0.0 0.4 0.6 0.9 1.9 2.1 9 C px 0.1 0.3 0.7 2.1 0.3 0.0 9 C py 0.3 0.2 0.2 0.1 1.2 0.3 9 C dz2 0.0 0.0 0.1 0.0 0.4 0.0 9 C dxz 0.0 0.0 0.3 0.0 0.1 0.0 9 C dyz 0.2 0.0 0.0 0.0 0.0 0.1 9 C dx2y2 0.0 0.1 0.0 0.1 0.0 0.0 10 C s 0.7 0.3 0.4 0.1 0.2 0.1 10 C pz 2.2 0.9 5.0 1.7 0.1 0.0 10 C px 2.6 1.5 3.2 0.2 0.3 0.0 10 C py 1.5 0.6 0.1 4.1 1.7 0.8 10 C dxz 0.2 0.0 0.0 0.1 0.0 0.0 10 C dyz 0.0 0.0 0.1 0.1 0.0 0.0 10 C dx2y2 0.1 0.0 0.2 0.1 0.0 0.0 11 C s 0.2 0.6 0.5 0.0 0.6 2.2 11 C pz 4.8 0.7 0.6 0.1 0.3 4.6 11 C px 0.0 1.3 3.1 0.2 5.4 0.0 11 C py 2.8 1.0 1.0 0.1 2.3 2.5 11 C dz2 0.1 0.0 0.6 0.2 0.0 0.0 11 C dxz 0.0 0.0 0.3 0.0 0.0 0.1 11 C dyz 0.0 0.1 0.7 0.1 0.0 0.1 11 C dx2y2 0.0 0.0 0.2 0.1 0.0 0.0 11 C dxy 0.0 0.0 0.2 0.1 0.0 0.1 12 C s 0.3 0.3 0.9 0.0 0.0 0.2 12 C pz 0.2 0.6 2.1 0.4 0.0 0.8 12 C px 0.0 1.1 0.2 0.1 1.3 0.2 12 C py 0.2 0.2 2.2 0.5 0.8 0.6 12 C dxz 0.0 0.0 0.2 0.0 0.0 0.2 12 C dyz 0.2 0.1 0.1 0.2 0.0 0.0 12 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 13 O s 0.0 0.1 0.0 0.1 0.0 0.0 13 O pz 0.2 0.1 0.8 0.0 0.2 0.2 13 O px 0.4 0.0 0.4 0.1 0.2 0.2 13 O py 0.1 0.2 0.4 0.0 0.0 0.0 13 O dz2 0.0 0.1 0.4 0.0 0.0 0.1 13 O dyz 0.0 0.2 0.5 0.0 0.0 0.0 14 O s 0.2 0.0 0.1 0.1 0.2 0.1 14 O pz 0.1 0.4 0.1 1.3 0.3 0.7 14 O px 0.5 1.3 0.0 0.2 1.3 0.4 14 O py 0.0 0.0 0.2 0.1 0.0 0.0 15 H s 0.2 0.0 0.1 1.4 0.0 0.0 15 H pz 0.0 0.1 0.1 0.2 0.1 0.0 15 H px 0.0 0.0 0.0 0.0 0.3 0.0 15 H py 0.1 0.0 0.2 0.2 0.0 0.0 16 H s 2.1 2.2 0.1 0.2 0.8 2.2 16 H pz 0.3 0.8 0.0 0.0 0.1 0.4 16 H px 0.0 0.1 0.2 0.0 0.0 0.0 16 H py 0.3 0.0 0.0 0.0 0.1 0.0 17 H s 1.2 0.5 2.1 1.9 1.5 0.0 17 H pz 0.0 0.1 0.0 0.0 0.1 0.0 17 H px 0.1 0.3 0.0 0.2 0.0 0.1 17 H py 0.2 0.2 0.5 0.7 0.3 0.0 18 H s 0.7 0.1 0.4 2.9 1.2 0.6 18 H pz 0.0 0.1 0.0 0.2 0.1 0.1 18 H px 0.3 0.0 0.0 0.0 0.2 0.1 18 H py 0.1 0.1 0.0 0.1 0.1 0.0 19 H s 0.9 0.2 4.0 2.1 0.9 0.2 19 H pz 0.2 0.2 0.2 0.2 0.0 0.0 19 H px 0.0 0.0 0.4 0.0 0.2 0.0 19 H py 0.1 0.0 0.3 0.2 0.1 0.1 20 H s 0.5 1.1 0.0 1.4 1.3 0.7 20 H pz 0.0 0.0 0.0 0.4 0.1 0.1 20 H px 0.0 0.2 0.1 0.0 0.5 0.0 20 H py 0.1 0.2 0.0 0.1 0.1 0.0 21 H s 2.9 0.2 0.1 0.1 1.5 7.3 21 H pz 0.2 0.2 0.0 0.1 0.0 0.1 21 H px 0.2 0.0 0.0 0.0 0.3 0.9 21 H py 0.1 0.0 0.0 0.0 0.1 0.0 22 H s 1.4 0.5 0.1 0.5 0.6 2.7 22 H pz 0.0 0.0 0.0 0.0 0.0 0.2 22 H px 0.1 0.0 0.2 0.1 0.1 0.1 22 H py 0.0 0.1 0.2 0.0 0.0 0.1 23 H s 0.5 5.4 0.0 0.8 4.2 0.2 23 H pz 0.1 0.1 0.0 0.0 0.6 0.0 23 H px 0.1 0.8 0.0 0.3 0.6 0.0 23 H py 0.1 0.3 0.1 0.0 0.1 0.2 24 H s 0.2 0.1 0.0 0.4 0.4 1.1 24 H pz 0.0 0.0 0.0 0.3 0.0 0.1 24 H px 0.1 0.0 0.0 0.1 0.2 0.0 24 H py 0.0 0.1 0.0 0.3 0.1 0.0 25 H s 2.3 0.1 0.2 0.9 0.7 0.0 25 H pz 0.4 0.0 0.0 0.0 0.0 0.0 25 H px 0.5 0.2 1.1 0.3 0.2 0.0 25 H py 0.1 0.0 0.1 0.2 0.2 0.6 26 H s 0.3 0.2 1.6 0.5 1.4 2.2 26 H pz 0.0 0.0 0.0 0.1 0.4 0.7 26 H px 0.0 0.0 0.3 0.0 0.0 0.0 26 H py 0.0 0.0 0.0 0.1 0.4 0.1 27 H s 0.5 0.2 0.6 0.2 0.9 0.3 27 H pz 0.0 0.1 0.1 0.0 0.2 0.2 27 H px 0.1 0.1 0.0 0.1 0.0 0.0 27 H py 0.0 0.0 0.0 0.0 0.3 0.0 28 H s 4.4 0.0 1.4 1.2 0.1 0.1 28 H pz 0.4 0.0 0.4 0.0 0.0 0.2 28 H px 0.3 0.2 0.0 0.1 0.0 0.0 28 H py 0.0 0.0 0.2 0.5 0.0 0.1 29 H s 3.0 1.8 4.8 0.9 1.9 4.9 29 H pz 0.9 0.2 0.7 0.4 0.2 0.3 29 H px 0.2 0.1 0.5 0.0 0.6 0.3 29 H py 0.0 0.1 0.6 0.0 0.1 0.1 30 H s 0.8 0.2 2.3 0.0 0.3 0.1 30 H pz 0.1 0.1 0.3 0.1 0.0 0.0 30 H px 0.3 0.0 0.2 0.0 0.1 0.1 30 H py 0.1 0.0 0.4 0.1 0.0 0.0 31 H s 0.9 0.3 0.2 1.3 0.4 0.2 31 H pz 0.0 0.0 0.4 0.4 0.0 0.1 31 H px 0.0 0.2 0.2 0.1 0.3 0.0 31 H py 0.1 0.0 0.6 0.0 0.1 0.3 32 H s 0.2 0.4 0.4 0.6 0.2 0.1 32 H pz 0.1 0.1 0.1 0.1 0.0 0.0 32 H py 0.0 0.0 0.0 0.1 0.1 0.0 138 139 140 141 142 143 0.73862 0.75017 0.75816 0.76081 0.77810 0.78660 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 4.4 0.0 2.7 0.9 0.2 0.1 0 C pz 1.4 4.9 0.0 3.6 0.0 1.0 0 C px 0.5 0.1 1.8 0.1 0.6 0.2 0 C py 3.6 3.1 0.6 1.5 0.1 0.2 0 C dz2 0.0 0.1 0.3 0.1 0.0 0.0 0 C dxz 0.0 0.2 0.1 0.3 0.0 0.2 0 C dyz 0.1 0.1 0.1 0.4 0.1 0.1 0 C dx2y2 0.0 0.0 0.3 0.1 0.0 0.0 1 C s 0.2 1.4 11.2 3.5 1.7 0.1 1 C pz 0.1 0.2 0.6 1.8 0.2 2.7 1 C px 0.0 4.7 0.1 1.2 1.1 0.2 1 C py 0.2 0.2 0.2 0.0 1.2 0.3 1 C dz2 0.0 0.0 0.1 0.0 0.0 0.1 1 C dxz 0.0 0.0 0.0 0.1 0.0 0.0 1 C dyz 0.1 0.0 0.2 0.0 0.0 0.0 1 C dx2y2 0.0 0.2 0.0 0.0 0.1 0.0 1 C dxy 0.0 0.0 0.1 0.2 0.1 0.0 2 C s 4.1 0.3 4.1 2.2 0.0 0.1 2 C pz 1.9 0.7 1.3 0.1 0.0 0.1 2 C px 6.3 3.6 1.4 1.9 0.5 1.1 2 C py 2.7 0.8 0.9 5.7 4.5 0.0 2 C dz2 0.3 0.0 0.1 0.0 0.0 0.0 2 C dxz 0.3 1.3 0.0 0.1 0.1 0.0 2 C dx2y2 0.0 0.2 0.0 0.6 0.2 0.1 2 C dxy 0.0 0.0 0.3 0.3 0.0 0.0 3 C s 1.6 2.7 1.2 0.2 2.8 1.2 3 C pz 6.3 4.5 0.1 2.0 1.3 2.8 3 C px 0.6 1.0 8.6 3.7 0.1 0.3 3 C py 1.6 0.9 1.4 1.7 1.4 0.1 3 C dz2 0.0 0.4 0.0 0.0 0.0 0.1 3 C dxz 0.0 0.0 0.0 0.1 0.0 0.2 3 C dyz 0.0 0.2 0.1 0.2 0.1 0.0 3 C dxy 0.0 0.0 0.0 0.6 0.0 0.0 4 C s 0.7 0.2 3.3 0.4 0.4 0.7 4 C pz 0.2 0.4 0.4 0.1 0.0 0.7 4 C px 1.0 0.6 4.6 0.2 1.1 0.5 4 C py 1.5 1.1 0.6 0.6 4.9 1.3 4 C dxz 0.2 0.5 0.1 0.0 0.1 0.0 4 C dyz 0.0 0.2 0.0 0.0 0.1 0.0 4 C dx2y2 0.1 0.3 0.0 0.0 0.0 0.0 4 C dxy 0.0 0.0 0.1 0.1 0.1 0.0 5 C s 1.4 2.1 0.3 0.7 0.1 7.3 5 C pz 2.2 1.1 2.2 0.0 0.5 0.1 5 C px 0.9 3.9 1.4 1.1 0.1 11.5 5 C py 0.2 2.7 0.0 2.6 0.1 1.8 5 C dz2 0.1 0.0 0.1 0.0 0.0 0.9 5 C dyz 0.0 0.3 0.0 0.0 0.0 0.2 5 C dx2y2 0.0 0.2 0.1 0.1 0.0 0.2 6 C s 0.2 0.2 0.4 0.6 0.1 7.2 6 C pz 0.5 0.9 0.4 1.2 2.3 0.4 6 C px 2.1 1.2 3.4 1.5 0.4 9.5 6 C py 0.7 2.0 0.2 1.3 0.1 2.4 6 C dz2 0.0 0.0 0.0 0.1 0.0 0.7 6 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 6 C dyz 0.2 0.0 0.0 0.0 0.0 0.1 6 C dx2y2 0.1 0.3 0.1 0.3 0.0 0.3 7 C s 1.4 0.2 0.8 1.3 0.6 0.8 7 C pz 0.4 0.1 0.5 0.8 0.5 1.2 7 C px 3.9 3.9 0.0 1.3 2.9 0.5 7 C py 0.8 0.1 0.0 4.2 0.1 4.0 7 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 7 C dyz 0.0 0.2 0.0 0.0 0.1 0.0 7 C dx2y2 0.1 0.0 0.2 0.2 0.0 0.1 7 C dxy 0.0 0.1 0.0 0.0 0.1 0.1 8 C s 0.3 0.1 0.2 0.5 4.7 1.4 8 C pz 0.5 0.8 0.7 0.0 6.7 0.4 8 C px 0.1 0.2 2.8 3.3 0.8 0.4 8 C py 0.4 1.6 0.3 0.1 0.2 0.3 8 C dz2 0.0 0.1 0.1 0.2 0.1 0.0 8 C dxz 0.1 0.1 0.1 0.0 0.4 0.0 8 C dyz 0.0 0.1 0.0 0.0 0.2 0.0 8 C dx2y2 0.2 0.0 0.3 0.3 0.1 0.0 8 C dxy 0.1 0.1 0.0 0.0 0.0 0.0 9 C s 1.4 0.7 0.0 0.1 7.0 1.1 9 C pz 0.1 3.1 0.0 1.9 7.4 0.0 9 C px 4.3 0.4 3.4 4.8 0.7 0.4 9 C py 1.6 3.5 0.2 1.8 0.9 0.0 9 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 9 C dyz 0.0 0.0 0.0 0.2 0.9 0.1 9 C dx2y2 0.0 0.2 0.2 0.2 0.0 0.0 10 C s 0.2 0.1 0.8 0.1 2.7 0.1 10 C pz 3.2 0.3 0.7 0.7 0.2 1.5 10 C px 0.7 1.1 0.2 1.4 1.1 0.3 10 C py 0.0 1.1 0.7 0.2 4.5 4.0 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 0.3 10 C dx2y2 0.0 0.1 0.1 0.1 0.1 0.1 10 C dxy 0.0 0.0 0.0 0.1 0.0 0.5 11 C s 0.2 0.1 0.6 2.8 0.1 0.0 11 C pz 0.0 1.0 0.1 0.2 1.5 0.5 11 C px 0.3 0.2 0.1 0.2 0.1 0.5 11 C py 0.2 0.1 0.1 0.0 0.3 0.5 11 C dz2 0.0 0.2 0.0 0.1 0.0 0.7 11 C dxz 0.0 0.2 0.0 0.1 0.0 0.3 11 C dyz 0.1 0.0 0.2 0.0 0.0 0.0 11 C dxy 0.0 0.0 0.0 0.1 0.0 0.5 12 C s 0.9 0.1 0.2 0.9 0.7 0.0 12 C pz 1.0 0.0 0.1 0.4 0.2 0.2 12 C px 0.2 0.0 0.2 0.0 0.7 0.1 12 C py 0.0 1.9 0.0 0.6 0.1 1.9 12 C dxz 0.0 0.0 0.2 0.2 0.1 0.0 12 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 13 O s 0.0 0.2 0.1 0.1 0.1 0.0 13 O pz 0.1 0.4 0.8 0.0 0.3 0.3 13 O px 0.6 0.0 0.8 1.5 2.7 0.4 13 O py 0.0 0.5 0.2 0.1 0.0 0.1 13 O dz2 0.0 0.0 0.1 0.0 0.2 0.0 13 O dyz 0.0 0.0 0.1 0.0 0.1 0.0 14 O s 0.0 0.2 0.2 0.2 0.2 0.2 14 O pz 0.0 0.3 0.0 0.0 0.5 0.2 14 O px 0.0 0.0 0.1 1.8 0.6 0.1 15 H s 0.4 0.5 1.1 0.3 1.6 0.1 15 H pz 0.1 0.2 0.0 0.7 0.1 0.0 15 H px 0.0 0.1 0.1 0.2 0.1 0.1 15 H py 0.1 0.8 0.7 0.5 0.0 0.1 16 H s 0.3 1.7 1.2 0.9 0.6 0.4 16 H pz 0.0 0.4 0.0 0.0 0.2 0.1 16 H px 0.0 0.2 0.4 0.1 0.0 0.2 16 H py 0.3 0.1 0.4 0.0 0.0 0.2 17 H s 0.4 0.3 7.5 1.7 0.1 0.0 17 H pz 0.1 0.6 0.0 1.5 0.0 0.1 17 H px 0.0 0.0 0.0 0.2 0.0 0.0 17 H py 0.1 0.0 1.2 0.2 0.0 0.0 18 H s 0.4 0.7 1.2 0.2 0.9 1.2 18 H pz 0.0 0.0 0.0 0.3 0.0 0.2 18 H px 0.0 0.3 0.1 0.0 0.5 0.1 18 H py 0.1 0.1 0.0 0.1 0.1 0.1 19 H s 0.1 1.8 1.6 0.4 0.2 0.3 19 H pz 0.1 0.3 0.2 0.2 0.1 0.1 19 H px 0.1 1.4 0.3 1.2 0.0 0.0 19 H py 0.1 0.6 0.2 0.7 0.5 0.0 20 H s 4.0 0.0 2.4 0.7 0.6 0.1 20 H pz 0.0 0.7 0.1 0.1 0.0 0.0 20 H px 0.0 0.4 0.5 0.0 0.0 0.0 20 H py 1.3 0.0 0.1 0.0 0.3 0.0 21 H s 8.2 0.2 1.9 0.4 1.8 2.5 21 H pz 0.2 1.1 0.0 0.1 0.1 0.1 21 H px 1.3 0.0 0.1 0.1 0.1 0.4 21 H py 0.0 0.1 0.4 0.8 0.0 0.1 22 H s 2.5 0.5 0.2 3.7 1.1 0.6 22 H pz 1.1 0.0 0.0 0.1 0.3 0.0 22 H px 0.0 0.3 0.1 0.5 0.0 0.1 22 H py 0.0 0.3 0.1 0.5 0.2 0.1 23 H s 0.1 2.3 0.8 0.6 0.6 0.8 23 H pz 0.0 1.1 0.0 0.3 0.0 0.7 23 H px 0.0 0.2 0.2 0.7 0.1 0.1 23 H py 0.0 0.0 0.2 0.4 0.0 0.1 24 H s 1.0 0.5 1.1 0.0 0.4 0.1 24 H pz 0.2 0.3 0.1 0.0 0.1 0.1 24 H px 0.6 0.3 0.1 0.0 0.0 0.3 24 H py 0.0 0.1 0.0 0.2 0.1 0.6 25 H s 0.1 0.5 0.2 0.0 0.5 0.0 25 H pz 0.0 0.2 0.0 0.3 0.2 0.1 25 H px 0.0 0.0 0.2 0.1 0.0 0.2 25 H py 0.1 0.2 0.0 0.4 0.1 0.7 26 H s 0.0 0.3 0.2 0.0 2.5 0.1 26 H pz 0.0 0.0 0.0 0.0 1.4 0.0 26 H px 0.1 0.1 0.0 0.1 0.0 0.0 26 H py 0.1 0.4 0.0 0.2 0.0 0.0 27 H s 1.1 2.2 0.2 0.1 1.3 0.1 27 H pz 0.1 0.1 0.0 0.1 1.4 0.1 27 H px 0.4 0.1 0.0 0.2 0.1 0.0 27 H py 0.0 0.4 0.2 0.2 0.2 0.0 28 H s 0.2 0.1 0.6 0.3 0.4 0.4 28 H pz 0.1 0.1 0.1 0.0 0.0 0.1 28 H px 0.0 0.0 0.0 0.0 0.0 0.7 28 H py 0.0 0.0 0.1 0.0 0.4 0.1 29 H s 0.2 0.2 0.5 0.1 0.2 0.3 29 H pz 0.0 0.1 0.0 0.0 0.0 0.6 29 H px 0.0 0.2 0.1 0.0 0.2 0.8 29 H py 0.2 0.0 0.3 0.0 0.3 0.2 30 H s 0.1 0.0 0.1 0.0 0.4 0.9 30 H pz 0.0 0.3 0.0 0.0 0.1 0.3 30 H py 0.0 0.1 0.0 0.2 0.0 0.4 31 H s 0.0 0.1 0.0 0.3 0.1 0.5 31 H pz 0.0 0.0 0.0 0.2 0.1 0.2 31 H px 0.1 0.0 0.1 0.0 0.0 0.0 31 H py 0.0 0.2 0.0 0.3 0.0 0.3 32 H pz 0.0 0.1 0.0 0.0 0.0 0.1 32 H px 0.0 0.0 0.0 0.0 0.1 0.0 32 H py 0.1 0.1 0.0 0.1 0.0 0.1 144 145 146 147 148 149 0.80114 0.82921 0.82986 0.86018 0.86382 0.91264 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.1 0.4 0.0 0.2 0.0 0 C pz 0.8 0.1 0.1 0.1 0.2 0.0 0 C py 0.3 1.9 0.8 0.8 0.8 0.1 0 C dz2 0.0 0.2 0.0 0.1 0.0 0.0 0 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 0 C dyz 0.1 0.3 0.1 0.2 0.0 0.0 0 C dx2y2 0.0 0.1 0.3 0.0 0.1 0.0 0 C dxy 0.1 0.2 0.0 0.1 0.0 0.0 1 C s 0.1 0.8 1.4 0.4 0.3 0.1 1 C pz 0.2 0.1 0.6 0.0 0.1 0.0 1 C px 0.2 1.2 5.0 0.3 0.7 0.1 1 C py 0.0 0.2 0.4 0.3 0.1 0.1 1 C dxz 0.0 0.1 0.4 0.1 0.0 0.1 1 C dx2y2 0.0 0.1 0.2 0.1 0.1 0.0 1 C dxy 0.2 0.2 0.0 0.3 0.0 0.0 2 C s 0.6 0.1 0.1 0.1 0.5 0.2 2 C pz 0.0 0.1 0.3 0.0 0.0 0.0 2 C px 1.7 1.3 0.5 0.5 0.9 0.1 2 C py 0.3 0.2 2.0 0.2 1.0 0.2 2 C dxz 0.0 0.0 0.2 0.1 0.0 0.0 2 C dyz 0.0 0.3 0.0 0.2 0.1 0.0 2 C dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 2 C dxy 0.0 0.0 0.4 0.0 0.1 0.1 3 C s 0.7 0.2 0.2 0.3 0.0 0.0 3 C pz 0.4 2.6 1.6 0.6 0.0 0.9 3 C px 0.5 4.5 0.1 3.6 0.9 0.1 3 C py 3.2 1.1 1.1 0.2 0.8 0.1 3 C dz2 0.1 0.1 0.0 0.0 0.0 0.0 3 C dxz 0.1 0.2 0.3 0.2 0.0 0.1 3 C dyz 0.0 0.1 0.2 0.1 0.0 0.1 3 C dxy 0.0 0.2 0.2 0.1 0.2 0.0 4 C s 3.8 0.6 1.0 5.7 0.1 0.6 4 C pz 0.0 7.2 0.4 2.2 6.6 0.4 4 C px 0.9 3.2 0.9 6.3 0.8 0.2 4 C py 0.5 1.1 8.8 1.8 0.1 1.7 4 C dz2 0.1 0.1 0.1 0.3 0.0 0.0 4 C dxz 0.0 0.2 0.0 0.0 0.1 0.0 4 C dyz 0.0 0.1 0.2 0.0 0.1 0.0 4 C dx2y2 0.3 0.0 0.1 0.1 0.0 0.0 4 C dxy 0.0 0.0 0.7 0.0 0.0 0.0 5 C s 0.5 1.4 2.8 8.2 0.0 0.3 5 C pz 2.2 0.2 0.5 5.4 3.3 1.6 5 C px 1.2 0.5 0.8 2.6 0.2 0.5 5 C py 0.0 0.3 0.2 0.5 0.3 0.5 5 C dz2 0.1 0.0 0.1 0.0 0.1 0.0 5 C dxz 0.0 0.0 0.0 0.4 0.0 0.0 5 C dyz 0.0 0.1 0.2 0.0 0.0 0.0 5 C dx2y2 0.1 0.0 0.1 0.0 0.0 0.1 5 C dxy 0.1 0.0 0.0 0.1 0.1 0.0 6 C s 3.1 1.4 3.4 1.3 1.9 2.3 6 C pz 4.8 5.0 0.2 1.6 0.8 0.8 6 C px 0.6 0.4 0.2 0.7 0.1 0.2 6 C py 1.0 0.9 0.0 0.8 0.4 0.1 6 C dz2 0.1 0.0 0.1 0.0 0.0 0.3 6 C dxz 0.2 0.0 0.1 0.0 0.0 0.2 6 C dyz 0.1 0.0 0.0 0.0 0.1 0.0 6 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 6 C dxy 0.1 0.0 0.0 0.0 0.1 0.0 7 C s 4.6 0.9 1.4 3.5 4.3 2.4 7 C pz 0.2 0.6 5.6 4.6 2.8 5.7 7 C px 2.1 0.1 0.3 1.2 0.4 1.2 7 C py 3.7 5.6 1.1 0.8 1.6 0.0 7 C dz2 0.1 0.0 0.0 0.0 0.1 0.2 7 C dxz 0.0 0.2 0.0 0.0 0.1 0.0 7 C dyz 0.3 0.0 0.2 0.1 0.0 0.2 7 C dx2y2 0.1 0.0 0.1 0.2 1.1 0.0 7 C dxy 0.1 0.0 0.1 0.0 0.3 0.9 8 C s 8.6 0.5 0.1 4.9 2.0 1.7 8 C pz 2.2 0.4 3.6 5.0 0.0 1.7 8 C px 1.9 1.7 0.5 0.4 0.1 1.9 8 C py 0.4 0.0 0.0 0.3 5.4 0.1 8 C dz2 0.1 0.0 0.0 0.0 0.2 0.2 8 C dxz 0.0 0.0 0.1 0.1 0.3 0.1 8 C dyz 0.2 0.0 0.0 0.1 0.3 0.0 8 C dx2y2 0.1 0.1 0.1 0.0 0.0 0.0 8 C dxy 0.0 0.1 0.0 0.2 0.2 0.2 9 C s 1.5 4.3 4.9 3.2 0.1 1.1 9 C pz 0.4 2.0 2.7 1.8 3.6 0.3 9 C px 4.6 1.0 0.1 1.9 2.6 0.8 9 C py 3.6 2.3 5.9 0.4 0.2 0.7 9 C dz2 0.5 0.0 0.2 0.0 0.1 0.0 9 C dxz 0.0 0.1 0.1 0.1 0.2 0.0 9 C dyz 0.0 0.2 0.0 0.0 0.1 0.0 9 C dx2y2 0.2 0.0 0.1 0.1 0.0 0.1 9 C dxy 0.0 0.1 0.0 0.0 0.1 0.2 10 C s 0.7 4.7 4.5 0.1 3.9 6.2 10 C pz 0.0 2.1 2.2 1.1 0.5 1.6 10 C px 1.0 0.3 0.1 0.3 1.2 0.0 10 C py 0.3 0.9 1.1 0.1 0.9 0.0 10 C dz2 0.1 0.0 0.3 0.0 0.2 0.2 10 C dxz 0.0 0.0 0.3 0.4 0.5 0.2 10 C dyz 0.2 0.5 0.1 0.0 0.1 1.4 10 C dxy 0.0 0.2 0.0 0.1 0.0 0.8 11 C s 1.4 0.1 1.7 1.1 0.6 2.7 11 C pz 0.1 0.2 0.1 0.0 2.1 1.5 11 C px 3.8 0.3 0.5 0.5 0.7 0.2 11 C py 0.2 0.8 0.4 0.1 0.6 0.7 11 C dz2 0.6 0.3 0.0 0.0 0.1 0.1 11 C dxz 0.0 0.0 0.2 0.0 0.0 1.4 11 C dyz 0.1 0.3 0.1 0.0 0.1 0.4 11 C dxy 0.0 0.1 0.0 0.1 0.0 0.1 12 C s 0.0 0.9 0.1 0.5 8.6 5.3 12 C pz 0.2 0.3 0.7 0.0 0.1 0.6 12 C px 0.1 0.2 0.4 0.1 2.3 0.0 12 C py 1.8 0.8 0.8 0.3 0.9 1.1 12 C dz2 0.0 0.0 0.2 0.0 0.0 1.2 12 C dxz 0.1 0.1 0.1 0.2 0.2 0.2 12 C dyz 0.0 0.2 0.0 0.0 1.1 0.1 12 C dx2y2 0.0 0.1 0.1 0.0 0.8 0.0 12 C dxy 0.0 0.0 0.2 0.0 0.1 0.2 13 O s 1.3 0.6 0.7 0.0 1.0 2.1 13 O pz 0.5 5.4 1.0 0.5 6.3 10.6 13 O px 0.8 1.2 1.4 1.7 0.1 0.1 13 O py 1.4 1.3 0.1 0.0 2.9 0.4 13 O dz2 0.0 0.2 0.1 0.0 0.1 0.6 13 O dyz 0.0 0.2 0.1 0.0 0.0 0.9 13 O dx2y2 0.0 0.1 0.0 0.0 0.3 0.2 14 O s 0.1 0.4 0.9 0.0 0.0 0.1 14 O pz 0.2 0.1 2.2 0.1 0.9 5.2 14 O px 1.6 0.0 1.2 1.7 0.0 0.6 14 O py 0.0 0.2 0.2 0.1 1.2 5.6 14 O dz2 0.0 0.0 0.1 0.0 0.0 0.5 14 O dxz 0.1 0.0 0.0 0.0 0.0 0.1 14 O dyz 0.0 0.1 0.0 0.0 0.5 0.0 15 H s 0.3 0.1 0.0 0.0 0.1 0.0 15 H pz 0.0 0.4 0.0 0.1 0.1 0.0 15 H px 0.0 0.0 0.4 0.0 0.0 0.1 15 H py 0.1 0.3 0.3 0.2 0.3 0.1 16 H s 0.0 0.1 0.2 0.0 0.0 0.1 16 H py 0.2 1.2 0.0 0.7 0.1 0.0 17 H s 0.1 0.1 0.0 0.2 0.0 0.0 17 H pz 0.1 0.1 0.2 0.1 0.1 0.1 18 H s 1.0 0.2 0.2 1.1 0.2 0.0 18 H pz 0.1 0.2 0.0 0.2 0.0 0.0 18 H px 0.2 0.9 0.1 0.2 0.1 0.0 19 H s 0.0 0.1 0.0 0.1 0.1 0.0 19 H px 0.0 0.2 0.2 0.0 0.4 0.0 19 H py 0.0 0.0 0.0 0.0 0.3 0.0 20 H s 0.0 0.1 0.3 0.0 0.2 0.0 20 H pz 0.0 0.1 0.0 0.2 0.1 0.0 20 H px 0.0 0.0 0.2 0.0 0.0 0.0 20 H py 0.1 0.1 0.5 0.1 0.0 0.0 21 H s 2.8 0.9 0.6 1.1 0.2 0.0 21 H pz 0.0 0.0 0.1 0.4 0.2 0.0 21 H px 0.3 0.1 0.1 0.0 0.1 0.1 21 H py 0.1 0.1 0.1 0.0 0.1 0.0 22 H pz 0.1 0.1 0.3 0.0 0.0 0.1 22 H px 0.2 0.0 0.3 0.8 0.0 0.2 22 H py 0.2 0.0 0.0 0.0 0.0 0.0 23 H s 0.2 0.1 0.3 0.2 0.0 0.0 23 H pz 0.0 0.4 0.0 0.0 0.1 0.1 23 H px 0.1 1.2 0.0 0.2 0.3 0.0 23 H py 0.4 0.1 0.0 0.2 0.2 0.0 24 H s 0.3 0.1 0.5 0.2 0.3 0.3 24 H pz 0.1 0.5 0.0 0.2 0.0 0.0 24 H px 0.7 0.1 0.0 0.5 0.2 0.5 24 H py 0.0 0.1 0.5 0.0 0.0 0.1 25 H s 0.3 0.7 0.4 1.3 0.0 0.2 25 H pz 0.3 0.2 0.1 0.4 0.0 0.0 25 H px 0.3 0.1 0.0 0.3 0.1 0.1 25 H py 0.0 0.0 0.0 0.0 0.0 0.3 26 H s 0.3 1.1 0.2 0.1 0.7 0.5 26 H pz 0.1 0.1 0.0 0.1 0.1 0.1 26 H px 0.1 0.6 0.3 0.0 0.0 0.0 26 H py 0.0 0.2 0.0 0.1 0.1 0.1 27 H s 0.3 0.1 0.7 1.0 0.3 0.1 27 H pz 0.1 0.1 0.2 0.3 0.2 0.0 27 H px 0.4 0.5 0.4 0.0 0.6 0.0 27 H py 0.7 0.6 0.0 0.1 0.1 0.1 28 H s 1.4 0.0 0.6 0.2 0.2 1.7 28 H pz 0.0 0.2 0.0 0.0 0.0 0.3 28 H px 0.0 0.0 0.1 0.5 0.1 0.4 28 H py 0.0 0.0 0.4 0.0 0.0 0.1 29 H s 1.3 0.4 0.2 0.3 0.2 0.9 29 H pz 0.3 0.2 0.0 0.0 0.1 0.0 29 H px 0.2 0.1 0.4 0.1 0.2 1.1 29 H py 0.0 0.6 0.0 0.0 0.2 0.2 30 H s 0.4 1.0 0.5 1.0 0.8 1.0 30 H pz 0.0 0.1 0.2 0.0 0.1 2.9 30 H px 0.4 0.1 0.0 0.3 0.0 0.0 30 H py 0.0 0.0 0.0 0.0 0.4 0.0 31 H s 1.9 0.1 0.2 0.2 0.5 0.0 31 H pz 0.5 0.0 0.0 0.0 0.1 0.1 31 H px 0.6 0.3 0.0 0.0 0.2 0.0 31 H py 0.0 0.1 0.3 0.0 0.0 0.2 32 H s 0.1 0.3 0.2 0.0 0.3 0.3 32 H pz 0.0 0.1 0.0 0.0 0.3 0.0 32 H py 0.0 0.5 0.2 0.2 1.7 1.5 150 151 152 153 154 155 0.91777 0.93708 0.96994 0.98561 0.99223 1.00592 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.3 0.5 0.0 0.3 0.5 0.2 0 C pz 0.8 1.0 0.0 0.7 0.0 0.0 0 C py 0.3 0.3 0.2 0.6 0.2 0.0 0 C dz2 0.2 0.1 0.0 0.3 0.0 0.0 0 C dxz 0.0 0.1 0.1 1.3 1.6 0.4 0 C dyz 0.0 0.0 0.1 0.8 0.7 0.1 0 C dxy 0.0 0.1 0.0 0.4 0.1 0.0 1 C s 0.2 2.7 1.4 0.3 4.2 3.5 1 C pz 0.2 0.2 0.1 1.4 0.8 0.1 1 C px 1.1 3.3 0.0 0.4 1.4 0.9 1 C py 0.2 0.1 0.0 0.0 0.2 0.1 1 C dxz 0.0 0.2 0.1 0.9 1.2 0.3 1 C dyz 0.0 0.1 0.0 0.5 0.6 0.3 1 C dx2y2 0.0 0.1 0.0 0.0 0.3 0.2 1 C dxy 0.0 0.0 0.0 0.4 0.1 0.0 2 C s 2.6 2.6 0.0 2.6 0.6 0.3 2 C pz 0.5 0.3 0.0 0.1 0.5 0.2 2 C px 0.1 0.4 0.0 0.1 0.1 0.0 2 C py 0.0 0.4 0.1 0.1 1.6 1.2 2 C dxz 0.1 0.2 0.0 0.2 0.1 0.0 2 C dyz 0.0 0.0 0.0 0.2 0.1 0.0 2 C dxy 0.0 0.0 0.0 0.1 0.3 0.2 3 C s 0.2 3.7 0.8 0.1 1.5 0.7 3 C pz 0.0 1.3 0.0 0.5 1.9 0.4 3 C px 1.5 1.4 0.1 1.3 0.1 0.1 3 C py 0.2 0.3 0.0 0.1 0.2 0.1 3 C dz2 0.0 0.1 0.1 0.2 0.5 0.2 3 C dxz 0.0 0.1 0.0 0.8 0.2 0.1 3 C dyz 0.1 0.5 0.0 2.3 1.7 0.5 3 C dx2y2 0.1 0.1 0.0 0.0 0.1 0.0 3 C dxy 0.0 0.2 0.0 0.4 0.0 0.0 4 C s 3.9 7.2 0.2 2.2 1.6 0.8 4 C pz 0.8 0.8 0.2 9.1 2.6 0.3 4 C px 0.6 0.6 0.8 0.5 0.1 0.2 4 C py 0.0 1.6 0.0 2.2 3.6 0.8 4 C dz2 0.3 0.0 0.0 0.0 0.0 0.0 4 C dxz 0.0 0.0 0.0 0.2 0.5 0.4 4 C dyz 0.4 0.1 0.2 0.0 0.5 0.3 4 C dx2y2 0.0 0.8 0.2 0.0 0.1 0.0 4 C dxy 0.1 0.9 0.0 0.2 0.0 0.0 5 C s 0.8 0.3 0.2 0.8 0.4 0.3 5 C pz 4.0 0.9 0.9 0.1 0.2 0.4 5 C px 0.1 0.4 0.1 0.3 1.8 1.4 5 C py 0.8 0.7 0.3 0.1 0.2 0.1 5 C dz2 0.0 0.0 0.0 0.1 0.1 0.0 5 C dxz 0.3 0.0 0.2 0.0 0.2 0.1 5 C dyz 0.0 0.2 0.0 0.0 0.3 0.1 5 C dx2y2 0.0 0.2 0.0 0.0 0.1 0.0 5 C dxy 0.1 0.0 0.0 0.2 0.0 0.0 6 C s 1.4 0.3 0.0 2.2 0.1 0.3 6 C pz 2.0 0.2 0.4 0.7 0.5 0.2 6 C px 0.4 3.9 2.1 0.0 0.0 1.0 6 C py 0.2 0.2 0.3 0.5 0.1 0.0 6 C dz2 0.2 0.0 0.0 0.1 0.0 0.0 6 C dxz 0.3 0.4 0.0 0.0 0.0 0.0 6 C dyz 0.0 0.0 0.2 0.0 0.1 0.0 6 C dxy 0.0 0.0 0.0 0.1 0.3 0.0 7 C s 7.7 0.7 0.2 3.4 1.0 3.6 7 C pz 0.2 2.9 0.2 5.8 1.4 0.2 7 C px 0.4 2.8 0.1 0.0 0.4 0.0 7 C py 0.0 3.8 0.6 0.8 0.6 1.6 7 C dz2 0.0 0.0 0.4 0.2 0.4 0.1 7 C dxz 0.2 0.5 0.0 0.2 0.4 0.0 7 C dyz 0.9 0.1 0.0 0.2 0.0 0.1 7 C dx2y2 0.1 0.4 0.3 0.1 0.1 0.1 7 C dxy 0.0 0.3 0.1 0.0 0.2 0.6 8 C s 0.6 0.2 0.1 2.1 0.5 0.6 8 C pz 3.9 0.2 0.3 0.1 1.5 0.1 8 C px 1.2 1.3 1.0 0.2 0.4 0.0 8 C py 0.3 1.1 0.5 0.4 0.3 1.5 8 C dz2 0.0 0.2 0.0 0.1 0.1 0.0 8 C dxz 0.6 0.0 0.0 0.0 0.1 0.1 8 C dyz 0.0 0.4 0.1 0.1 0.1 0.0 8 C dxy 0.0 0.0 0.5 0.1 0.1 0.3 9 C s 1.9 0.0 0.2 4.4 0.1 0.2 9 C pz 2.5 0.5 0.3 0.8 0.4 0.5 9 C px 1.3 0.5 0.1 0.1 1.0 1.0 9 C py 0.4 0.4 0.3 0.1 0.3 0.1 9 C dz2 0.1 0.5 0.0 0.1 0.1 0.1 9 C dxz 0.2 0.0 0.3 0.1 0.0 0.0 9 C dyz 0.0 0.1 0.0 0.0 0.1 0.0 9 C dx2y2 0.0 0.0 0.0 0.1 0.1 0.0 9 C dxy 0.3 0.0 0.1 0.0 0.0 0.3 10 C s 0.5 6.1 0.3 1.7 0.3 0.1 10 C pz 0.1 0.3 0.9 0.1 2.1 0.1 10 C px 0.2 0.2 1.0 0.6 0.1 0.2 10 C py 0.0 0.8 0.8 0.5 2.0 0.6 10 C dz2 0.0 0.0 0.1 0.1 0.0 0.3 10 C dxz 0.1 0.9 0.1 1.1 0.1 0.0 10 C dyz 0.2 0.2 0.1 0.7 0.7 0.1 10 C dxy 0.0 0.1 0.2 0.0 1.3 1.1 11 C s 6.0 0.1 0.9 4.0 2.5 0.0 11 C pz 0.4 0.0 0.2 0.2 0.1 0.0 11 C px 1.9 2.5 1.1 0.4 0.0 0.1 11 C py 0.1 0.1 0.1 0.0 0.2 0.2 11 C dz2 0.1 0.0 0.1 0.3 0.6 0.1 11 C dxz 0.1 0.3 0.1 0.3 0.6 0.3 11 C dyz 0.0 0.1 0.1 0.6 0.8 0.2 11 C dx2y2 0.0 0.1 0.0 0.0 0.1 0.1 11 C dxy 0.0 0.0 0.0 0.0 0.9 0.4 12 C s 0.5 0.8 2.4 0.3 0.3 0.0 12 C pz 0.1 0.0 2.9 0.1 0.4 1.0 12 C px 0.0 0.0 1.3 0.0 0.0 0.9 12 C py 0.4 0.8 5.2 0.8 0.4 0.1 12 C dz2 0.3 0.0 0.2 0.1 0.2 0.4 12 C dxz 0.0 0.1 0.1 0.2 0.3 0.3 12 C dyz 0.3 0.0 0.1 0.1 0.3 0.1 12 C dx2y2 0.2 0.9 0.8 0.6 0.0 0.1 12 C dxy 0.1 0.0 0.1 0.0 0.1 0.4 13 O s 0.2 1.6 0.3 1.0 0.8 0.3 13 O pz 8.3 0.5 8.0 7.4 5.3 0.2 13 O px 0.2 0.4 1.5 0.2 0.7 3.4 13 O py 0.1 1.8 2.0 0.3 1.5 1.4 13 O dz2 0.1 0.0 0.1 0.0 0.1 0.1 13 O dyz 0.1 0.0 0.1 0.0 0.0 0.2 14 O s 4.0 3.4 8.6 0.0 0.8 1.8 14 O pz 0.6 2.3 0.7 0.1 0.4 5.4 14 O px 2.5 0.8 0.0 0.8 6.4 37.2 14 O py 7.1 2.9 33.2 0.1 0.8 1.3 14 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 14 O dyz 0.1 0.0 0.4 0.0 0.2 0.4 14 O dx2y2 0.0 0.0 0.3 0.0 0.0 0.0 14 O dxy 0.0 0.0 0.0 0.1 0.0 0.3 15 H s 0.0 0.1 0.0 0.1 0.2 0.0 15 H pz 0.4 0.4 0.0 1.2 0.1 0.0 15 H px 0.1 0.4 0.0 0.7 0.3 0.1 15 H py 0.1 0.0 0.0 0.0 0.3 0.1 16 H s 0.2 0.0 0.0 0.1 0.1 0.0 16 H px 0.1 0.0 0.0 0.5 0.5 0.2 16 H py 0.2 0.0 0.2 1.5 0.6 0.1 17 H s 0.0 0.0 0.0 0.0 0.2 0.1 17 H pz 0.0 0.0 0.1 0.7 1.5 0.2 17 H py 0.0 0.0 0.0 0.1 0.2 0.1 18 H s 0.1 0.2 0.3 0.1 0.3 0.7 18 H pz 0.0 0.0 0.0 0.3 0.4 0.1 18 H px 0.1 0.5 0.1 0.4 1.9 0.6 18 H py 0.1 0.1 0.0 0.1 0.2 0.1 19 H s 0.7 0.5 0.0 0.6 0.2 0.1 19 H pz 0.1 0.1 0.0 0.1 0.1 0.0 19 H py 0.1 0.0 0.0 0.2 0.4 0.3 20 H s 0.5 0.7 0.0 0.2 0.2 0.1 20 H pz 0.0 0.0 0.0 0.2 0.2 0.0 20 H px 0.0 0.1 0.0 0.0 0.1 0.1 20 H py 0.1 0.2 0.0 0.0 0.1 0.0 21 H s 0.2 0.0 0.0 0.0 0.2 0.0 21 H py 0.0 0.5 0.0 0.4 0.6 0.3 22 H s 0.1 0.3 0.2 0.8 1.6 0.4 22 H pz 0.0 0.6 0.0 0.0 0.0 0.0 22 H px 0.3 0.1 0.1 1.6 0.3 0.1 22 H py 0.1 0.4 0.0 2.8 1.2 0.3 23 H s 0.4 1.0 0.1 0.5 0.1 0.0 23 H pz 0.0 0.0 0.1 0.1 0.6 0.2 23 H px 0.1 0.2 0.0 0.4 0.1 0.0 23 H py 0.0 0.0 0.0 0.5 0.4 0.1 24 H s 0.6 0.8 0.1 0.0 0.0 0.0 24 H pz 0.0 0.6 0.1 0.0 0.0 0.0 24 H px 0.9 0.1 0.2 0.0 0.5 0.3 24 H py 0.0 0.0 0.0 0.2 0.0 0.0 25 H s 0.1 0.2 0.0 0.0 0.0 0.1 25 H pz 0.2 0.1 0.0 0.2 0.2 0.4 25 H px 0.7 0.6 0.8 0.3 0.1 0.4 25 H py 0.0 0.0 0.1 0.1 0.0 0.0 26 H s 0.5 0.1 0.4 0.3 0.2 0.0 26 H pz 0.0 0.1 0.0 0.0 0.1 0.0 26 H px 1.4 0.1 0.5 0.1 0.4 0.1 26 H py 0.0 0.0 0.1 0.1 0.1 0.0 27 H s 0.2 0.6 0.0 0.0 0.0 0.1 27 H pz 0.2 0.1 0.0 0.1 0.3 0.0 27 H px 1.1 0.2 0.1 0.0 0.9 0.1 27 H py 0.1 0.2 0.3 0.0 0.0 0.1 28 H s 0.3 0.0 1.7 0.0 0.1 0.1 28 H pz 0.0 0.0 0.0 0.0 0.2 0.1 28 H px 0.1 0.0 0.0 0.1 0.3 0.0 28 H py 0.1 0.0 0.1 0.0 0.0 0.1 29 H s 1.7 0.0 0.0 1.0 0.9 0.0 29 H pz 0.4 0.0 0.0 0.4 0.8 0.1 29 H px 0.4 1.3 0.1 0.1 0.0 0.2 29 H py 0.0 0.3 0.1 0.2 0.7 0.4 30 H s 1.0 0.1 0.6 0.8 0.2 0.0 30 H pz 0.2 0.3 0.0 0.6 0.9 0.1 30 H px 0.3 0.0 0.0 0.1 0.0 0.1 30 H py 0.0 0.1 0.3 0.0 0.5 0.4 31 H s 1.2 0.5 0.0 0.1 0.2 0.0 31 H pz 0.1 0.1 0.0 0.0 0.3 0.3 31 H px 0.0 0.1 0.7 0.5 0.6 0.4 31 H py 0.0 0.0 0.2 0.0 0.0 0.0 32 H s 0.2 0.2 1.1 0.0 0.0 0.2 32 H pz 0.0 0.0 0.0 0.0 0.0 0.1 32 H px 0.0 0.0 0.0 0.0 0.6 3.8 32 H py 0.2 0.1 0.3 0.1 0.1 0.1 156 157 158 159 160 161 1.02540 1.05776 1.07604 1.08546 1.09052 1.11850 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.6 0.1 0.0 29.7 2.5 2.4 0 C pz 0.0 0.1 0.5 1.4 0.6 0.3 0 C px 0.0 0.1 0.0 2.1 0.1 1.1 0 C py 0.1 0.3 0.5 0.2 0.1 1.0 0 C dz2 0.0 0.0 0.0 0.1 0.0 0.3 0 C dxz 0.9 0.0 0.1 0.8 0.0 1.3 0 C dyz 0.4 0.0 0.2 0.1 0.3 0.1 0 C dxy 0.1 0.3 1.2 0.7 0.3 1.9 1 C s 0.6 1.0 0.5 2.3 13.2 11.1 1 C pz 0.1 0.0 0.0 0.4 0.7 0.1 1 C px 0.2 0.1 0.0 0.1 0.3 0.1 1 C py 0.0 0.0 0.0 0.0 0.2 0.2 1 C dz2 0.0 0.1 0.2 0.1 0.0 1.3 1 C dxz 1.7 0.0 0.1 0.9 0.0 2.3 1 C dyz 0.7 0.2 0.1 0.1 0.0 0.1 1 C dx2y2 0.4 0.0 0.0 0.4 0.2 0.2 1 C dxy 0.1 0.3 1.5 0.5 0.9 1.9 2 C s 0.1 0.5 5.1 5.7 9.2 4.0 2 C pz 0.0 0.1 0.2 0.3 0.1 0.0 2 C px 0.1 0.0 0.1 4.3 0.2 0.3 2 C py 0.0 0.4 0.7 0.1 0.8 0.3 2 C dz2 0.0 0.1 0.3 0.4 0.0 0.7 2 C dxz 0.2 0.0 0.0 0.1 0.1 1.1 2 C dyz 0.3 0.1 0.3 0.1 0.1 0.1 2 C dx2y2 0.0 0.0 0.0 0.4 0.1 0.0 2 C dxy 0.0 0.4 1.3 1.1 0.3 1.5 3 C s 0.7 2.4 4.1 1.6 2.4 4.2 3 C pz 4.5 0.9 2.8 0.2 1.3 0.5 3 C px 0.1 0.1 0.0 3.6 0.3 0.6 3 C py 0.5 0.0 0.2 0.1 1.5 0.4 3 C dz2 0.3 0.0 0.2 0.0 0.1 0.5 3 C dxz 0.9 0.5 1.5 0.0 0.0 0.0 3 C dyz 0.9 0.1 0.1 0.3 0.4 0.0 3 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.1 3 C dxy 0.2 0.1 0.6 0.3 1.4 2.1 4 C s 0.1 0.6 0.1 0.0 0.0 2.3 4 C pz 3.6 1.4 0.8 0.4 1.4 0.1 4 C px 0.6 0.5 0.1 0.2 0.6 1.1 4 C py 1.2 0.0 0.2 0.0 0.1 0.4 4 C dz2 0.0 0.0 0.1 0.0 0.5 0.2 4 C dxz 0.0 0.3 1.6 0.1 0.2 0.0 4 C dyz 0.0 0.1 0.0 0.1 0.6 0.6 4 C dx2y2 0.1 0.0 0.1 0.1 0.3 0.1 4 C dxy 0.0 0.0 0.4 0.3 1.1 0.4 5 C s 0.4 0.0 0.4 0.0 0.6 0.2 5 C pz 1.1 0.2 2.6 0.2 0.3 0.3 5 C px 5.4 1.7 1.5 0.2 1.3 0.7 5 C py 0.0 0.1 0.3 0.2 1.1 0.1 5 C dz2 0.0 0.1 0.4 0.1 0.2 0.1 5 C dxz 0.1 0.1 0.6 0.0 0.0 0.1 5 C dyz 0.1 0.0 0.0 0.1 0.1 0.0 5 C dx2y2 0.0 0.1 0.2 0.1 0.4 0.1 5 C dxy 0.0 0.1 0.1 0.0 0.6 0.0 6 C s 0.1 0.3 0.5 0.1 0.4 0.1 6 C pz 3.0 0.7 1.4 0.3 3.1 0.1 6 C px 1.5 0.1 3.7 0.4 2.2 0.2 6 C py 0.6 0.2 0.3 0.1 0.3 0.1 6 C dz2 0.1 0.2 0.2 0.0 0.1 0.1 6 C dxz 0.0 0.1 0.5 0.1 0.1 0.0 6 C dyz 0.2 0.8 0.0 0.0 0.0 0.0 6 C dx2y2 0.2 0.0 0.2 0.0 0.3 0.0 6 C dxy 0.0 0.2 0.0 0.1 1.0 0.0 7 C s 0.2 1.1 0.2 0.1 0.1 0.1 7 C pz 6.3 1.0 0.8 0.0 0.5 0.1 7 C px 0.6 0.8 0.1 0.4 0.1 0.3 7 C py 1.6 1.1 0.0 0.1 0.4 0.0 7 C dz2 0.1 0.4 0.1 0.2 0.1 0.0 7 C dxz 0.0 2.0 0.1 0.0 0.1 0.2 7 C dx2y2 0.2 0.0 0.1 0.0 0.0 0.1 7 C dxy 0.0 0.1 0.0 0.0 0.1 0.0 8 C s 0.3 0.5 0.7 0.1 0.2 0.2 8 C pz 4.0 0.4 1.8 0.0 1.0 0.9 8 C px 4.9 0.7 4.4 0.6 0.8 2.3 8 C py 1.2 0.0 0.3 0.0 0.7 0.0 8 C dz2 0.1 0.0 0.8 0.0 0.2 0.0 8 C dxz 0.1 0.1 0.4 0.0 0.3 0.1 8 C dyz 0.1 0.2 0.2 0.0 0.0 0.0 8 C dx2y2 0.3 0.0 0.2 0.0 0.4 0.2 8 C dxy 0.0 0.1 0.0 0.1 0.1 0.0 9 C s 0.0 0.5 0.6 0.1 1.0 0.0 9 C pz 1.3 0.6 1.5 1.0 2.3 0.4 9 C px 4.5 1.7 1.5 0.0 1.7 0.9 9 C py 0.5 0.2 0.8 0.3 0.0 0.2 9 C dz2 0.1 0.0 0.7 0.0 0.1 0.3 9 C dxz 0.0 0.4 0.4 0.1 0.6 0.0 9 C dyz 0.1 0.0 0.5 0.1 0.7 0.0 9 C dx2y2 0.0 0.0 0.1 0.2 1.0 0.0 9 C dxy 0.1 0.0 0.0 0.0 0.0 0.2 10 C s 4.6 4.4 0.2 0.1 0.1 1.5 10 C pz 0.9 0.3 0.9 0.3 0.4 0.0 10 C py 0.7 0.5 0.5 0.1 0.0 0.1 10 C dz2 0.0 0.2 0.0 0.0 0.0 0.0 10 C dxz 0.7 0.9 0.5 0.1 0.2 0.3 10 C dyz 0.0 0.9 0.0 0.0 0.0 0.2 10 C dx2y2 0.1 0.0 0.1 0.0 0.0 0.0 10 C dxy 0.2 0.9 0.2 0.0 0.1 0.0 11 C s 1.1 6.6 1.2 0.0 0.3 1.5 11 C px 0.5 0.4 0.6 0.0 0.0 0.4 11 C py 0.0 0.1 0.0 0.0 0.0 0.2 11 C dz2 0.0 0.3 0.0 0.0 0.0 0.0 11 C dxz 0.1 0.7 0.4 0.0 0.1 0.0 11 C dyz 0.0 0.6 0.1 0.0 0.1 0.1 11 C dx2y2 0.2 0.0 0.1 0.0 0.0 0.0 11 C dxy 0.0 0.5 0.0 0.0 0.0 0.0 12 C s 0.3 0.2 0.3 0.0 0.1 0.5 12 C pz 0.0 0.1 0.2 0.0 0.1 0.1 12 C px 1.4 0.4 1.3 0.4 0.2 0.9 12 C py 0.4 1.5 0.7 0.0 0.4 1.0 12 C dz2 0.1 0.7 0.0 0.0 0.0 0.2 12 C dxz 0.1 0.2 0.0 0.0 0.0 0.0 12 C dyz 0.3 0.1 0.0 0.0 0.0 0.0 12 C dxy 0.3 1.3 0.1 0.0 0.0 0.1 13 O s 0.6 0.1 0.0 0.1 0.0 0.9 13 O pz 0.8 0.3 0.0 0.0 0.4 2.0 13 O px 0.7 5.5 0.0 0.8 2.0 1.0 13 O py 0.1 10.2 6.3 0.1 1.4 0.1 13 O dz2 0.0 0.0 0.0 0.0 0.0 0.2 13 O dyz 0.1 0.2 0.0 0.0 0.0 0.2 13 O dx2y2 0.0 0.2 0.1 0.0 0.0 0.0 14 O s 0.5 0.2 0.0 0.0 0.1 0.3 14 O pz 2.2 0.9 0.8 0.1 0.0 2.7 14 O px 0.8 5.5 5.7 0.8 0.5 0.1 14 O py 0.4 8.0 1.7 0.0 0.1 0.1 14 O dz2 0.0 0.1 0.1 0.0 0.0 0.2 14 O dyz 0.0 0.1 0.0 0.0 0.0 0.0 14 O dx2y2 0.0 0.7 0.3 0.0 0.0 0.0 14 O dxy 0.0 0.1 0.0 0.0 0.0 0.0 15 H s 0.0 0.0 0.0 3.8 0.2 0.8 15 H pz 0.0 0.0 0.0 0.1 0.0 1.0 15 H px 0.2 0.1 0.1 0.6 0.0 0.8 15 H py 0.1 0.0 0.0 0.0 0.0 0.4 16 H s 0.1 0.0 0.0 3.3 0.8 0.2 16 H pz 0.0 0.0 0.1 1.5 0.0 0.1 16 H px 0.2 0.2 0.6 0.2 0.3 1.4 16 H py 0.6 0.0 0.1 0.5 0.1 0.1 17 H s 0.1 0.0 0.0 3.7 0.2 0.1 17 H pz 0.7 0.1 0.5 0.1 1.0 0.7 17 H px 0.0 0.3 1.0 1.7 0.1 1.2 17 H py 0.0 0.0 0.1 0.1 0.0 0.7 18 H s 0.0 0.3 0.1 0.7 4.2 2.1 18 H pz 0.0 0.2 0.5 0.1 0.2 2.3 18 H px 1.3 0.2 0.1 0.1 0.1 0.0 18 H py 0.5 0.0 0.4 0.2 0.4 1.3 19 H s 0.0 0.1 0.8 0.9 0.9 0.4 19 H pz 0.0 0.0 0.0 0.0 0.0 0.3 19 H px 0.3 0.1 0.4 0.3 0.8 0.1 19 H py 0.1 0.0 0.1 1.2 0.1 0.2 20 H s 0.1 0.0 0.5 1.1 1.2 0.7 20 H pz 0.2 0.0 0.1 0.1 0.1 0.5 20 H px 0.0 0.3 1.0 4.5 0.0 0.9 20 H py 0.1 0.0 0.2 0.6 0.2 0.0 21 H s 0.2 0.1 1.1 0.3 1.6 0.3 21 H pz 0.1 0.0 0.0 0.1 0.1 0.1 21 H px 0.1 0.0 0.2 0.0 0.2 0.1 21 H py 0.1 0.8 2.1 0.2 0.7 2.1 22 H s 0.4 0.3 0.4 0.1 0.0 1.2 22 H pz 0.5 0.4 0.9 0.3 0.3 0.4 22 H px 0.4 0.3 0.9 0.4 0.2 0.9 22 H py 0.0 0.0 0.3 0.0 1.3 0.0 23 H s 0.1 0.3 0.6 0.6 1.3 0.3 23 H pz 0.7 0.0 0.0 0.0 0.0 1.6 23 H px 0.1 0.0 0.0 1.2 0.5 0.7 23 H py 0.1 0.1 0.0 0.9 1.1 0.0 24 H s 0.0 0.4 1.0 0.0 0.2 0.1 24 H pz 0.3 0.2 0.2 0.0 0.1 0.0 24 H px 2.8 0.3 0.0 0.1 0.6 0.2 24 H py 0.0 0.0 0.0 0.0 0.1 0.2 25 H s 0.1 0.3 0.7 0.0 0.7 0.1 25 H pz 0.5 0.1 0.6 0.0 0.0 0.0 25 H px 0.6 0.2 0.6 0.0 0.1 0.0 25 H py 0.0 0.2 0.0 0.0 0.5 0.1 26 H s 0.5 0.8 0.8 0.0 0.3 0.1 26 H pz 0.2 0.0 0.1 0.2 0.3 0.0 26 H px 3.5 0.2 0.8 0.5 0.2 0.2 26 H py 0.0 0.1 0.0 0.0 0.1 0.1 27 H s 0.1 0.1 0.2 0.1 0.8 0.3 27 H pz 0.7 0.1 0.3 0.1 0.0 0.0 27 H px 1.5 0.0 0.1 0.2 0.7 0.0 27 H py 0.4 0.0 0.5 0.0 1.8 0.1 28 H s 0.8 2.4 0.0 0.0 0.0 0.3 28 H pz 0.3 0.0 0.0 0.1 0.1 0.0 28 H px 0.4 0.0 0.1 0.1 0.0 0.3 28 H py 0.5 0.8 0.2 0.0 0.0 0.5 29 H s 0.0 0.4 0.2 0.0 0.0 0.1 29 H px 0.0 0.1 0.1 0.0 0.0 0.0 29 H py 0.1 1.2 0.4 0.0 0.1 0.0 30 H s 0.0 0.8 0.3 0.0 0.1 0.3 30 H pz 0.1 0.9 0.3 0.1 0.1 0.0 30 H px 0.0 0.2 0.1 0.0 0.0 0.0 30 H py 0.0 0.3 0.0 0.0 0.1 0.2 31 H s 0.1 1.0 0.1 0.0 0.0 0.1 31 H px 0.1 0.6 0.0 0.0 0.0 0.5 31 H py 0.0 0.1 0.1 0.0 0.2 0.0 32 H s 0.1 0.2 0.2 0.0 0.0 0.1 32 H px 0.0 0.9 0.7 0.1 0.1 0.0 32 H py 0.0 0.0 0.0 0.0 0.1 0.1 162 163 164 165 166 167 1.13618 1.14590 1.18715 1.19685 1.23880 1.25503 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.2 0.6 0.0 0.1 0.0 0 C pz 0.0 0.2 0.1 0.1 0.1 0.0 0 C px 0.0 0.1 0.0 0.0 0.0 0.0 0 C py 0.3 0.5 0.1 0.1 0.4 0.1 0 C dz2 0.1 0.1 0.2 0.0 0.1 0.0 0 C dxz 0.2 0.0 0.3 0.0 0.1 0.1 0 C dyz 0.0 0.0 0.0 0.1 1.0 0.1 0 C dxy 0.2 0.0 1.1 0.2 2.7 0.0 1 C s 1.9 3.0 0.7 0.0 0.3 0.0 1 C pz 0.0 0.1 0.0 0.1 0.9 0.0 1 C px 0.0 0.2 0.0 0.0 0.0 0.1 1 C dz2 0.1 0.0 0.7 0.0 0.0 0.0 1 C dxz 0.2 0.1 0.6 0.2 1.2 0.0 1 C dyz 0.0 0.1 0.0 0.2 1.9 0.0 1 C dx2y2 0.1 0.0 0.3 0.0 0.1 0.0 1 C dxy 0.4 0.0 1.9 0.1 0.2 0.0 2 C s 0.6 1.4 1.6 0.2 0.2 0.1 2 C pz 0.1 0.1 0.1 0.0 0.0 0.0 2 C px 0.0 0.0 0.2 0.1 0.3 0.0 2 C py 0.3 1.0 0.2 0.0 1.5 0.1 2 C dz2 0.3 0.2 0.8 0.0 0.4 0.0 2 C dxz 0.3 0.4 0.9 0.6 5.2 0.1 2 C dyz 0.0 0.1 0.1 0.5 6.6 0.1 2 C dxy 0.3 0.1 1.1 0.0 0.8 0.0 3 C s 1.7 3.6 5.7 0.2 0.0 0.2 3 C pz 0.2 0.0 0.0 0.1 3.6 0.0 3 C px 0.1 0.2 0.3 0.0 0.4 0.0 3 C py 0.1 0.7 0.0 0.1 0.1 0.0 3 C dz2 0.4 0.3 0.4 0.0 0.1 0.0 3 C dxz 0.1 0.3 0.9 0.0 0.8 0.1 3 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 3 C dx2y2 0.1 0.1 0.3 0.0 0.1 0.0 3 C dxy 0.9 0.2 1.6 0.0 0.1 0.1 4 C s 1.0 2.9 0.2 0.1 1.1 0.0 4 C pz 0.3 0.3 0.0 0.1 1.1 0.1 4 C px 1.4 4.2 1.0 0.6 0.3 0.0 4 C py 0.0 0.4 0.4 0.1 2.0 0.0 4 C dz2 0.3 2.0 0.0 0.4 0.0 0.6 4 C dxz 0.0 0.1 0.2 0.0 0.0 0.0 4 C dyz 0.0 0.0 0.0 0.0 0.0 0.5 4 C dx2y2 0.0 0.0 0.6 0.1 0.6 0.0 4 C dxy 0.4 0.2 0.2 0.0 0.5 0.3 5 C s 0.3 0.0 0.1 0.0 0.2 0.0 5 C pz 2.9 0.4 0.6 0.1 0.7 0.9 5 C px 0.4 0.3 0.3 0.0 0.2 0.2 5 C py 1.3 0.2 0.1 0.0 0.4 0.2 5 C dz2 0.0 0.0 0.0 0.0 0.0 5.8 5 C dxz 0.5 0.0 0.0 0.0 0.0 2.0 5 C dyz 0.0 0.1 0.3 0.0 0.0 2.6 5 C dx2y2 0.4 0.0 0.2 0.0 0.0 2.1 5 C dxy 0.0 0.5 0.9 0.7 0.2 3.5 6 C s 0.2 0.2 0.0 0.0 0.0 0.0 6 C pz 0.2 2.0 0.3 0.1 1.9 0.0 6 C px 0.5 0.2 0.2 0.1 0.9 0.0 6 C py 0.2 0.5 0.1 0.0 0.6 0.8 6 C dz2 0.6 0.0 0.2 0.0 0.0 3.7 6 C dxz 0.0 0.9 0.1 0.6 0.1 0.8 6 C dyz 0.5 0.0 1.5 0.0 0.0 2.1 6 C dx2y2 0.5 0.1 0.1 0.1 0.1 0.5 6 C dxy 0.0 0.0 1.1 0.5 0.0 5.5 7 C s 0.0 0.7 0.2 1.6 0.1 0.0 7 C pz 1.9 0.2 0.0 0.3 0.3 0.0 7 C px 3.8 3.7 0.2 0.0 1.0 0.2 7 C py 0.0 0.1 0.1 0.1 0.0 0.4 7 C dz2 0.9 0.0 0.0 0.2 0.1 0.3 7 C dxz 0.0 0.1 0.7 0.2 0.0 0.0 7 C dyz 0.0 0.7 0.4 0.4 0.0 0.5 7 C dx2y2 0.1 0.4 0.2 0.8 0.1 0.2 7 C dxy 0.8 0.1 2.0 0.4 0.2 0.1 8 C s 0.4 0.2 0.0 0.3 0.1 0.0 8 C pz 0.1 0.5 0.0 0.9 2.5 0.3 8 C px 1.1 1.3 0.1 0.1 0.1 0.1 8 C py 0.0 0.0 0.0 1.0 0.6 0.2 8 C dz2 0.0 0.3 0.6 0.2 0.1 3.0 8 C dxz 0.1 0.3 0.0 0.3 0.5 0.4 8 C dyz 0.1 0.0 0.0 0.7 0.0 1.9 8 C dx2y2 0.2 0.0 0.4 0.1 0.0 1.4 8 C dxy 0.2 0.2 0.2 0.1 0.1 0.6 9 C s 0.2 0.3 0.0 0.0 0.1 0.0 9 C pz 0.2 2.0 0.1 0.1 2.4 0.0 9 C px 0.4 0.2 0.2 0.0 0.3 0.0 9 C py 0.0 0.4 0.0 0.1 0.9 0.5 9 C dz2 0.0 0.6 0.1 0.2 0.3 1.9 9 C dxz 0.0 0.1 0.0 0.0 0.0 0.2 9 C dyz 0.5 0.5 0.4 0.0 0.2 1.3 9 C dx2y2 0.2 0.0 0.0 0.1 0.1 0.6 9 C dxy 0.0 1.0 0.1 0.1 0.7 1.1 10 C s 1.2 0.5 1.4 1.6 0.1 0.1 10 C pz 0.0 1.7 0.4 0.0 0.1 0.1 10 C px 0.2 0.6 1.0 0.0 0.1 0.1 10 C py 0.2 0.2 0.2 0.3 0.0 0.0 10 C dz2 0.4 0.0 0.2 0.4 0.2 0.1 10 C dxz 0.0 0.2 0.1 0.9 0.1 0.0 10 C dyz 0.0 0.3 0.0 1.6 0.0 0.0 10 C dxy 0.8 0.0 2.2 0.7 0.4 0.2 11 C s 0.9 0.3 1.0 2.5 0.1 0.0 11 C pz 0.3 0.1 0.5 0.1 0.0 0.0 11 C py 0.0 0.3 0.5 0.3 0.0 0.1 11 C dz2 0.0 0.0 0.3 0.3 0.1 0.0 11 C dxz 0.1 0.0 0.1 0.1 0.0 0.1 11 C dyz 0.1 0.1 0.3 1.2 0.0 0.1 11 C dx2y2 0.1 0.1 0.1 0.2 0.0 0.0 11 C dxy 0.3 0.3 1.0 0.4 0.1 0.3 12 C s 0.1 0.2 0.0 0.5 0.0 0.0 12 C pz 0.1 0.4 1.3 0.4 0.0 0.1 12 C px 1.5 0.2 0.0 2.4 0.1 0.0 12 C py 0.9 0.3 1.2 0.1 0.0 0.1 12 C dz2 0.1 0.8 0.0 0.1 0.0 0.0 12 C dxz 0.2 0.1 0.4 1.6 0.5 0.2 12 C dyz 0.0 0.4 0.6 0.1 0.0 0.0 12 C dx2y2 0.0 0.0 0.1 0.6 0.1 0.0 12 C dxy 0.0 0.0 0.0 2.1 0.1 0.0 13 O s 0.1 0.0 1.9 0.1 0.1 0.3 13 O pz 0.4 7.8 5.2 1.7 0.0 0.3 13 O px 31.2 6.6 0.1 15.5 0.9 0.0 13 O py 5.9 11.0 0.0 27.1 1.1 0.0 13 O dz2 0.0 0.4 0.5 0.4 0.0 0.1 13 O dxz 0.4 0.1 0.0 0.5 0.1 0.0 13 O dyz 0.2 0.3 0.1 0.6 0.0 0.0 13 O dx2y2 0.0 0.1 0.1 0.3 0.0 0.0 13 O dxy 0.0 0.1 0.0 0.3 0.0 0.0 14 O s 0.2 0.9 0.0 0.5 0.1 0.2 14 O pz 0.3 1.5 13.3 0.7 0.1 0.2 14 O px 2.7 0.1 0.4 1.5 0.0 0.0 14 O py 0.7 0.9 0.0 0.0 0.0 0.0 14 O dz2 0.1 0.5 1.8 0.0 0.0 0.0 14 O dxz 0.0 0.0 0.1 0.0 0.0 0.0 14 O dyz 0.0 0.0 0.0 0.1 0.0 0.0 14 O dx2y2 0.3 0.1 0.1 0.0 0.0 0.0 14 O dxy 0.1 0.0 0.0 1.1 0.0 0.0 15 H s 0.0 0.1 0.1 0.0 0.1 0.0 15 H pz 0.2 0.2 0.7 0.0 0.1 0.0 15 H px 0.0 0.1 0.1 0.1 1.6 0.2 15 H py 0.4 0.3 0.5 0.1 0.6 0.1 16 H pz 0.1 0.0 0.1 0.0 0.2 0.0 16 H px 0.0 0.1 0.2 0.0 0.3 0.0 16 H py 0.3 0.3 0.4 0.1 1.0 0.0 17 H s 0.0 0.0 0.2 0.0 0.0 0.0 17 H pz 0.0 0.1 0.1 0.2 0.7 0.1 17 H px 0.0 0.0 0.1 0.2 2.3 0.1 17 H py 0.0 0.0 0.2 0.0 0.4 0.0 18 H s 0.4 0.5 0.2 0.0 0.0 0.1 18 H pz 0.1 0.1 0.8 0.0 0.7 0.1 18 H px 0.0 0.2 0.1 0.0 0.5 0.2 18 H py 0.2 0.1 0.5 0.1 1.8 0.0 19 H s 0.2 0.4 0.3 0.0 0.1 0.0 19 H pz 0.6 1.0 1.3 0.0 1.1 0.0 19 H px 0.0 0.1 0.3 0.2 3.4 0.0 19 H py 0.6 1.1 0.9 0.1 0.0 0.0 20 H pz 0.0 0.0 0.0 0.6 8.6 0.3 20 H px 0.3 0.0 0.7 0.1 1.3 0.0 20 H py 0.0 0.0 0.0 0.0 0.6 0.0 21 H s 0.0 0.0 0.2 0.0 0.1 0.0 21 H pz 0.2 0.6 0.3 0.6 5.2 0.0 21 H px 0.1 0.0 0.1 0.0 0.1 0.0 21 H py 0.0 0.1 0.1 0.0 0.0 0.1 22 H s 0.5 1.0 0.6 0.1 0.2 0.0 22 H pz 0.0 0.0 0.3 0.0 0.7 0.0 22 H px 0.3 0.5 2.0 0.1 0.1 0.0 22 H py 0.4 0.5 0.1 0.2 2.7 0.1 23 H s 0.4 1.1 0.7 0.0 0.3 0.1 23 H pz 0.6 0.1 0.7 0.0 1.5 0.0 23 H px 0.0 0.2 0.2 0.1 1.3 0.0 23 H py 0.6 1.0 0.8 0.0 0.2 0.2 24 H s 0.8 0.1 0.1 0.0 0.2 0.1 24 H pz 0.0 0.2 0.3 0.0 0.2 3.8 24 H px 0.4 1.1 0.0 0.0 0.0 0.0 24 H py 0.0 0.0 0.3 0.1 0.0 13.8 25 H s 0.0 0.2 0.1 0.1 0.7 0.0 25 H pz 0.0 0.1 0.6 0.0 0.2 2.9 25 H px 0.8 0.6 0.3 0.2 0.0 0.3 25 H py 1.8 0.2 1.8 0.2 0.0 10.0 26 H s 0.5 0.1 0.1 0.5 0.2 0.1 26 H pz 0.0 0.3 0.0 0.4 0.0 1.9 26 H px 0.2 1.8 0.0 0.2 0.7 0.0 26 H py 0.0 0.2 0.3 0.5 0.2 6.0 27 H s 0.0 0.3 0.4 0.0 0.7 0.0 27 H pz 0.0 0.0 0.5 0.0 0.3 0.9 27 H px 0.3 0.5 0.1 0.2 1.1 0.0 27 H py 0.5 0.4 0.6 0.2 0.5 4.7 28 H s 0.1 0.1 0.3 0.1 0.0 0.0 28 H pz 0.6 0.0 1.1 0.5 0.2 0.1 28 H px 0.0 0.1 1.4 0.1 0.0 0.4 28 H py 0.6 0.0 0.1 1.1 0.1 0.0 29 H s 0.4 0.2 0.1 0.7 0.1 0.0 29 H pz 0.0 0.2 0.0 0.2 0.0 0.0 29 H px 0.3 0.1 0.8 0.5 0.0 0.0 29 H py 0.1 0.0 0.0 0.6 0.1 0.0 30 H s 0.0 0.1 0.1 0.4 0.0 0.0 30 H pz 0.1 0.1 0.2 0.0 0.0 0.0 30 H px 0.0 0.1 0.0 0.1 0.0 0.0 30 H py 0.1 0.0 1.1 0.3 0.2 0.5 31 H s 0.1 0.3 0.1 0.6 0.0 0.0 31 H pz 0.1 0.0 0.4 0.0 0.0 0.1 31 H px 0.0 0.0 0.0 0.6 0.0 0.0 31 H py 0.6 0.5 0.6 0.6 0.1 0.3 32 H s 0.1 0.2 1.0 0.3 0.0 0.0 32 H pz 0.0 0.2 0.3 0.8 0.0 0.0 32 H px 1.1 0.1 0.1 1.8 0.0 0.0 32 H py 0.3 0.8 0.4 0.5 0.1 0.1 168 169 170 171 172 173 1.26598 1.27478 1.28905 1.30188 1.31120 1.32425 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.1 0.1 0.0 0.3 0.2 0 C pz 0.0 0.0 0.0 0.1 0.0 0.2 0 C py 0.1 0.3 0.0 0.0 0.1 0.5 0 C dxz 0.0 0.1 0.5 0.0 0.1 0.9 0 C dyz 0.1 0.1 0.1 0.0 0.1 0.6 0 C dxy 0.3 0.5 0.0 0.0 1.2 0.5 1 C s 0.1 0.7 0.2 1.4 0.4 0.4 1 C pz 0.1 0.0 0.1 0.1 0.0 0.1 1 C px 0.5 0.1 0.0 0.1 0.0 0.5 1 C py 0.0 0.1 0.3 0.0 0.0 0.4 1 C dz2 0.0 0.0 0.1 0.0 0.2 0.2 1 C dxz 0.2 0.0 0.3 0.0 0.3 0.2 1 C dyz 0.3 0.0 0.1 0.1 0.0 0.3 1 C dx2y2 0.5 0.0 0.3 0.1 0.1 0.0 1 C dxy 0.1 0.1 0.4 0.1 0.7 0.4 2 C s 0.1 0.0 0.0 0.7 0.4 0.1 2 C pz 0.0 0.0 0.0 0.0 0.0 0.1 2 C py 0.0 0.0 0.6 0.1 0.0 0.0 2 C dz2 0.0 0.0 0.4 0.0 0.2 0.2 2 C dxz 0.3 0.0 0.3 0.5 0.1 0.7 2 C dyz 0.1 0.0 1.1 0.3 0.0 0.1 2 C dxy 0.0 0.0 0.9 0.0 0.1 0.1 3 C s 0.0 0.6 0.6 0.4 1.8 1.5 3 C pz 0.5 0.0 0.9 0.1 0.1 0.0 3 C px 0.1 0.2 0.5 0.0 0.4 0.1 3 C dz2 0.0 0.1 0.2 0.0 0.1 0.5 3 C dxz 0.1 0.2 0.2 0.0 0.2 0.6 3 C dyz 0.0 0.0 0.4 0.0 0.1 0.0 3 C dx2y2 0.1 0.1 0.1 0.0 0.0 0.0 3 C dxy 0.0 0.6 0.1 0.0 0.4 3.0 4 C s 0.0 0.1 0.3 0.5 0.2 0.1 4 C pz 0.5 0.0 0.4 0.7 0.2 0.2 4 C px 0.0 1.4 6.5 0.1 15.4 0.2 4 C py 0.2 0.1 0.1 0.0 0.2 0.1 4 C dz2 0.1 3.2 0.9 3.7 0.4 1.0 4 C dxz 0.0 0.2 0.1 0.0 0.2 0.2 4 C dyz 0.1 1.6 0.1 3.4 0.3 0.4 4 C dx2y2 0.1 0.2 0.0 2.7 0.3 0.1 4 C dxy 0.2 1.0 0.0 0.3 2.1 2.6 5 C s 0.0 0.0 0.0 0.6 0.3 0.1 5 C pz 0.5 0.1 0.8 3.9 3.6 0.7 5 C px 0.0 0.1 0.4 1.4 2.2 1.2 5 C py 0.1 0.0 0.2 2.3 1.1 0.1 5 C dz2 0.6 2.5 0.0 1.4 0.1 1.7 5 C dxz 1.7 0.0 0.1 1.8 0.2 0.2 5 C dyz 0.0 1.2 0.0 2.6 0.0 0.8 5 C dx2y2 0.3 0.5 0.0 1.1 0.1 0.0 5 C dxy 4.6 1.1 1.7 2.2 1.5 2.1 6 C s 0.0 0.1 0.3 0.4 0.1 0.1 6 C pz 0.7 0.4 4.8 2.6 0.8 0.0 6 C px 0.3 0.3 3.5 0.6 0.2 0.3 6 C py 0.2 0.1 0.8 1.1 0.1 0.3 6 C dz2 0.4 0.7 0.0 0.1 0.0 1.2 6 C dxz 0.9 0.3 1.1 0.0 0.8 0.5 6 C dyz 0.3 0.4 0.1 0.1 0.1 0.6 6 C dx2y2 0.6 0.6 0.1 0.0 0.0 0.2 6 C dxy 5.5 0.5 0.6 3.1 1.9 1.0 7 C s 0.0 0.1 0.6 0.3 0.9 0.2 7 C pz 0.0 0.1 2.3 1.3 0.3 0.0 7 C px 0.7 0.2 9.2 1.9 1.0 6.2 7 C py 1.5 0.0 0.2 0.1 0.0 0.0 7 C dz2 1.7 2.4 0.3 0.7 1.2 3.7 7 C dxz 0.2 0.0 0.0 0.1 0.3 0.4 7 C dyz 1.1 1.1 0.0 0.1 0.8 0.8 7 C dx2y2 0.6 0.2 0.0 0.0 0.2 0.0 7 C dxy 0.0 0.1 0.3 0.8 1.8 1.5 8 C s 0.1 0.0 0.1 0.2 0.9 0.0 8 C pz 0.1 0.1 1.0 2.0 6.8 0.0 8 C px 0.2 0.5 0.2 0.6 5.1 0.3 8 C py 0.5 0.1 0.3 0.4 1.1 0.0 8 C dz2 2.7 0.0 0.0 0.4 2.4 1.9 8 C dxz 0.7 1.9 0.1 0.7 0.2 0.4 8 C dyz 2.2 0.0 0.0 0.4 1.1 1.1 8 C dx2y2 1.8 0.1 0.0 0.0 0.0 0.2 8 C dxy 3.1 6.6 0.0 1.7 0.9 3.2 9 C s 0.0 0.0 0.3 0.0 0.6 0.1 9 C pz 0.8 0.2 5.0 2.2 1.8 0.5 9 C px 0.0 0.2 5.7 0.2 0.3 1.0 9 C py 0.1 0.0 1.3 0.2 0.1 0.0 9 C dz2 1.6 0.0 0.1 2.0 0.5 0.2 9 C dxz 0.9 1.9 0.3 0.6 0.6 0.8 9 C dyz 1.2 0.0 0.1 0.8 0.2 0.5 9 C dx2y2 0.2 0.3 0.3 0.6 0.0 0.0 9 C dxy 4.5 6.6 0.2 2.6 0.2 1.4 10 C s 0.2 0.5 0.7 0.5 1.1 1.1 10 C pz 0.0 0.1 0.9 0.2 0.0 0.2 10 C px 0.4 0.8 0.1 0.1 0.2 0.0 10 C py 0.0 1.0 0.1 0.7 0.2 0.1 10 C dz2 0.5 2.0 0.0 0.9 0.7 0.0 10 C dxz 0.4 0.0 0.1 0.0 0.7 0.2 10 C dx2y2 0.0 0.0 0.2 0.1 0.0 0.0 10 C dxy 1.4 0.1 0.1 1.3 0.7 1.4 11 C s 0.1 0.7 0.0 0.0 0.4 0.0 11 C pz 0.0 0.3 0.1 0.2 0.1 0.0 11 C px 0.2 0.1 0.1 0.0 0.4 0.1 11 C dz2 0.3 0.1 0.0 0.0 0.1 0.0 11 C dxz 0.4 0.6 0.7 0.5 0.0 0.0 11 C dyz 0.1 1.2 0.7 1.0 0.1 0.0 11 C dx2y2 0.6 0.0 0.0 0.2 0.2 0.2 11 C dxy 2.7 1.7 0.3 0.9 0.3 0.1 12 C s 0.1 0.3 0.2 0.4 0.4 0.3 12 C pz 0.0 0.3 0.1 0.4 0.3 0.3 12 C px 0.1 0.8 0.1 0.1 0.1 0.1 12 C py 0.0 0.2 0.0 0.1 0.3 0.0 12 C dz2 0.1 0.1 0.4 0.0 0.6 0.0 12 C dxz 0.3 1.2 0.8 0.0 0.4 0.1 12 C dyz 0.2 0.0 0.0 0.2 0.1 0.1 12 C dx2y2 0.4 0.0 0.0 0.1 0.0 0.0 12 C dxy 0.0 0.0 0.1 0.1 0.0 0.0 13 O s 0.0 2.4 1.7 0.4 0.2 0.4 13 O pz 0.1 1.4 0.1 0.4 0.2 0.1 13 O px 1.2 2.3 0.2 0.4 0.1 0.3 13 O py 0.0 0.4 0.2 0.9 0.6 0.3 13 O dz2 0.0 0.4 0.1 0.2 0.0 0.0 13 O dxz 0.1 0.2 0.0 0.0 0.1 0.1 13 O dyz 0.0 0.2 0.1 0.0 0.2 0.1 14 O s 0.1 0.7 0.2 0.1 0.2 0.2 14 O pz 1.0 4.1 2.7 3.2 0.6 1.6 14 O px 0.2 1.5 0.2 0.2 0.1 0.1 14 O py 0.6 1.3 0.1 1.8 0.2 0.1 14 O dz2 0.1 0.7 0.5 0.2 0.0 0.3 14 O dxz 0.0 0.2 0.0 0.0 0.0 0.1 14 O dyz 0.1 0.0 0.1 0.3 0.0 0.2 15 H s 0.0 0.0 0.0 0.0 0.1 0.0 15 H pz 0.2 0.2 0.0 0.1 0.3 0.5 15 H px 0.4 1.1 0.4 0.0 0.6 4.0 15 H py 0.0 0.2 0.5 0.0 0.0 0.9 16 H px 0.0 0.0 0.2 0.1 0.2 1.0 17 H pz 0.1 0.1 0.0 0.1 0.0 0.2 17 H px 0.3 0.8 0.0 0.1 0.6 1.2 17 H py 0.0 0.1 0.0 0.0 0.3 0.0 18 H s 0.3 0.0 0.0 0.2 0.1 0.1 18 H pz 0.1 0.2 2.3 0.2 0.6 0.9 18 H px 1.5 0.7 0.0 0.2 0.0 4.7 18 H py 1.2 0.0 1.7 0.0 0.2 0.2 19 H pz 0.0 0.1 2.1 0.0 0.0 0.2 19 H px 0.1 0.0 1.6 0.1 0.0 0.0 19 H py 0.1 0.1 0.5 0.0 0.1 0.7 20 H s 0.0 0.0 0.0 0.2 0.0 0.0 20 H pz 0.1 0.0 2.5 1.1 0.0 0.0 20 H px 0.0 0.0 0.2 0.0 0.2 0.0 21 H s 0.1 0.0 0.0 0.2 0.0 0.1 21 H pz 0.5 0.0 0.1 0.1 0.0 1.2 21 H px 0.0 0.0 0.0 0.0 0.1 0.0 21 H py 0.1 0.1 0.1 0.1 0.0 0.4 22 H s 0.0 0.0 0.1 0.0 0.0 0.2 22 H pz 0.2 0.0 0.2 0.0 0.1 0.3 22 H px 0.3 0.0 0.1 0.1 0.0 0.8 22 H py 0.1 0.3 0.6 0.0 0.4 0.3 23 H s 0.0 0.1 0.1 0.1 0.0 0.3 23 H pz 0.4 0.3 0.7 0.1 0.0 1.1 23 H px 0.0 0.0 0.0 0.0 0.2 0.1 23 H py 0.5 0.7 0.2 0.0 0.3 1.2 24 H s 0.1 0.0 0.0 1.1 2.4 0.3 24 H pz 1.1 0.3 0.2 0.2 0.1 0.5 24 H px 0.0 0.0 0.1 0.0 0.0 0.1 24 H py 3.9 1.7 0.2 1.8 1.2 0.4 25 H s 0.2 0.3 2.3 0.8 0.0 0.1 25 H pz 0.0 0.0 0.9 0.3 0.1 0.9 25 H px 0.2 0.0 0.2 0.2 0.0 0.1 25 H py 0.0 0.6 0.3 2.1 0.4 5.7 26 H s 0.1 0.2 0.0 0.7 2.6 0.1 26 H pz 1.8 1.1 0.1 0.2 1.4 0.0 26 H px 0.2 0.0 0.0 0.0 0.0 0.0 26 H py 9.6 2.0 0.0 0.0 0.9 0.6 27 H s 0.1 0.1 2.5 0.5 0.0 0.2 27 H pz 2.0 0.4 0.1 0.6 0.1 1.6 27 H py 5.2 1.0 0.8 0.1 1.4 3.0 28 H s 0.0 0.2 0.1 0.3 0.1 0.2 28 H pz 0.5 1.4 0.1 1.7 0.5 0.2 28 H px 1.2 1.5 0.6 0.2 0.0 0.0 28 H py 0.2 1.4 0.3 2.8 2.7 0.3 29 H s 0.0 0.3 0.1 0.1 0.0 0.0 29 H pz 0.2 0.0 0.0 0.0 0.3 0.0 29 H px 0.2 1.5 0.4 2.2 0.0 0.6 29 H py 0.1 0.3 0.5 0.5 0.5 0.2 30 H s 0.0 0.3 0.0 0.0 0.0 0.1 30 H pz 0.2 0.0 0.1 0.0 0.0 0.1 30 H px 0.1 0.0 0.0 0.0 0.0 0.1 30 H py 2.2 2.4 0.1 0.1 1.1 0.4 31 H s 0.0 0.1 0.0 0.0 0.0 0.0 31 H pz 0.7 0.9 0.1 0.4 0.0 0.0 31 H px 0.0 0.2 0.8 0.4 0.2 0.0 31 H py 1.9 1.4 0.9 0.8 0.1 0.0 32 H s 0.1 0.3 0.2 0.2 0.0 0.1 32 H pz 0.0 0.8 0.1 0.0 0.0 0.4 32 H px 0.0 0.1 0.6 0.0 0.0 0.1 32 H py 0.0 2.1 0.0 0.0 0.0 0.8 174 175 176 177 178 179 1.32874 1.34887 1.35297 1.38994 1.40252 1.42711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.3 0.0 0.0 0.0 0.0 0 C pz 1.2 0.2 0.0 0.0 0.0 0.1 0 C py 0.2 0.0 0.4 0.0 0.0 0.0 0 C dz2 0.2 0.0 0.4 0.0 0.0 0.0 0 C dxz 5.8 1.4 0.1 0.1 0.0 0.6 0 C dyz 0.5 0.2 0.4 0.2 0.0 0.4 0 C dx2y2 0.6 0.1 0.0 0.0 0.0 0.0 0 C dxy 0.9 0.3 3.7 0.3 0.1 0.1 1 C s 0.0 0.1 2.5 0.1 0.0 0.0 1 C pz 1.2 0.2 0.3 0.1 0.0 1.0 1 C px 0.1 0.3 0.2 0.0 0.0 0.1 1 C py 0.3 0.0 0.4 0.2 0.0 0.6 1 C dz2 0.2 0.2 0.1 0.1 0.0 0.2 1 C dxz 0.1 0.0 0.5 0.1 0.0 0.1 1 C dyz 0.0 0.2 1.2 0.1 0.1 1.3 1 C dxy 0.0 0.3 0.3 0.1 0.1 0.6 2 C s 0.2 0.9 0.0 0.0 0.0 0.1 2 C pz 0.4 0.1 0.0 0.0 0.0 0.0 2 C px 1.3 0.2 0.0 0.0 0.0 0.0 2 C py 0.0 0.1 0.0 0.1 0.0 0.3 2 C dz2 2.2 0.1 0.2 0.0 0.0 0.0 2 C dxz 3.9 0.6 0.2 0.1 0.0 0.0 2 C dyz 0.0 0.1 0.4 0.2 0.0 0.3 2 C dxy 2.5 0.1 0.0 0.1 0.0 0.7 3 C s 0.4 2.2 2.5 0.8 0.5 0.1 3 C pz 0.1 0.0 0.3 0.0 0.0 0.4 3 C px 0.1 0.3 0.9 0.0 0.0 0.2 3 C py 0.3 0.0 1.0 0.0 0.0 0.1 3 C dz2 0.0 0.0 0.3 0.0 0.0 0.0 3 C dxz 0.3 0.1 0.0 0.4 0.1 1.5 3 C dyz 0.1 0.0 0.0 0.4 0.1 2.1 3 C dx2y2 0.3 0.0 0.7 0.0 0.0 0.0 3 C dxy 0.8 0.1 3.8 0.0 0.1 1.4 4 C s 1.3 0.2 0.0 0.1 0.0 0.6 4 C pz 0.3 0.4 0.1 0.9 0.2 4.6 4 C px 2.6 1.2 1.5 1.6 0.4 0.4 4 C py 0.4 0.0 0.5 0.1 0.1 1.0 4 C dz2 1.1 0.7 0.8 0.0 0.0 0.1 4 C dxz 0.2 0.3 0.3 0.3 0.1 1.2 4 C dyz 0.2 1.7 1.4 0.0 0.0 0.0 4 C dx2y2 0.4 0.4 2.3 0.0 0.0 0.0 4 C dxy 0.2 0.5 3.0 0.2 0.1 0.1 5 C s 0.3 0.0 0.2 0.5 0.2 1.4 5 C pz 0.1 0.1 1.0 0.0 0.0 0.2 5 C px 0.1 0.4 1.8 0.2 0.2 0.1 5 C py 0.0 0.5 0.2 0.2 0.0 0.0 5 C dz2 0.1 1.0 0.0 0.0 0.1 0.2 5 C dxz 0.0 0.0 0.0 0.4 0.0 0.3 5 C dyz 0.1 1.1 0.1 0.2 0.0 0.1 5 C dx2y2 0.1 0.8 0.0 0.3 0.0 0.1 5 C dxy 0.8 0.0 0.4 1.1 0.0 0.2 6 C s 0.2 0.0 0.0 0.0 0.1 0.4 6 C pz 0.2 0.6 0.0 0.0 0.1 0.1 6 C px 0.3 0.3 0.3 0.2 0.2 0.0 6 C py 0.1 0.2 0.0 0.1 0.0 0.0 6 C dz2 0.2 2.6 0.1 2.4 0.0 0.1 6 C dxz 0.5 0.1 0.0 0.9 0.0 0.1 6 C dyz 0.1 1.3 0.0 0.4 0.1 0.2 6 C dx2y2 0.2 1.0 0.1 0.1 0.1 0.1 6 C dxy 0.1 0.0 0.0 0.8 0.0 0.3 7 C s 0.5 0.3 0.0 0.1 0.0 0.6 7 C pz 0.0 0.4 0.1 0.9 0.9 1.0 7 C px 1.9 3.6 3.8 0.9 1.4 0.0 7 C py 0.2 0.3 0.8 0.9 0.8 0.1 7 C dz2 0.0 2.1 0.2 0.4 0.1 0.2 7 C dxz 0.2 0.2 0.2 0.0 0.2 0.1 7 C dyz 0.3 3.8 0.1 0.3 0.0 0.1 7 C dx2y2 0.7 1.9 0.1 1.3 0.1 0.0 7 C dxy 0.6 0.0 0.9 4.6 1.1 0.7 8 C s 0.1 0.2 0.2 0.8 0.3 0.5 8 C pz 0.1 0.0 1.0 0.1 0.3 0.0 8 C px 0.2 0.2 1.3 0.2 0.0 0.1 8 C py 0.0 0.5 1.0 0.1 0.0 0.0 8 C dz2 0.0 1.3 0.7 0.2 0.2 0.0 8 C dxz 0.2 0.7 0.3 0.0 0.1 0.0 8 C dyz 0.0 0.7 0.8 0.2 0.0 0.1 8 C dx2y2 0.0 0.8 0.5 0.1 0.0 0.0 8 C dxy 0.2 1.7 2.0 0.0 0.0 0.0 9 C s 0.1 0.2 0.1 0.0 0.0 0.1 9 C pz 0.0 0.1 0.0 0.1 0.0 0.0 9 C px 0.2 0.6 0.0 0.2 0.1 0.3 9 C py 0.0 0.6 0.3 0.0 0.0 0.1 9 C dz2 0.1 1.4 1.8 0.1 0.0 0.0 9 C dxz 0.0 0.0 0.9 0.2 0.0 0.0 9 C dyz 0.0 0.3 0.8 0.0 0.0 0.6 9 C dx2y2 0.0 0.4 1.0 0.1 0.1 0.3 9 C dxy 0.3 0.9 1.1 0.0 0.0 0.0 10 C s 1.1 1.7 0.2 0.0 1.6 0.9 10 C pz 0.1 0.3 0.1 0.1 0.4 1.7 10 C px 0.0 0.1 0.3 0.7 0.0 0.6 10 C py 0.4 0.7 0.1 0.3 0.1 1.6 10 C dz2 0.1 0.1 0.0 0.0 0.9 0.3 10 C dxz 0.1 0.0 0.0 2.6 0.4 0.3 10 C dyz 0.2 0.2 0.3 1.5 0.1 0.4 10 C dx2y2 0.0 0.1 0.0 0.2 0.0 0.0 10 C dxy 0.3 0.0 0.2 1.3 0.3 0.4 11 C s 0.4 1.1 0.2 0.4 1.0 0.1 11 C pz 0.0 0.0 0.0 0.1 0.0 0.3 11 C px 0.2 0.3 0.1 0.7 0.0 0.2 11 C py 0.1 0.1 0.0 0.0 0.1 0.1 11 C dz2 0.0 0.0 0.1 0.6 0.1 0.3 11 C dxz 0.2 0.2 0.0 0.0 0.2 1.0 11 C dyz 0.2 0.3 0.0 0.0 0.0 0.8 11 C dx2y2 0.0 0.0 0.0 0.5 0.0 0.1 11 C dxy 0.0 0.0 0.2 4.0 0.0 1.7 12 C s 0.1 0.4 0.0 0.5 0.0 0.2 12 C pz 0.3 0.3 0.1 0.5 0.0 0.7 12 C px 0.0 0.2 0.2 1.0 0.3 0.1 12 C py 0.1 0.1 0.0 0.1 0.1 0.2 12 C dz2 0.0 0.0 0.2 0.3 0.0 0.3 12 C dxz 0.0 0.1 0.0 2.5 0.5 0.5 12 C dyz 0.0 0.0 0.0 0.1 0.2 0.0 12 C dx2y2 0.1 0.3 0.1 0.1 1.1 0.1 12 C dxy 0.1 0.7 0.0 0.3 8.7 0.1 13 O s 0.8 1.3 0.0 2.1 0.2 2.5 13 O pz 0.2 0.2 0.1 0.1 0.1 0.3 13 O px 0.0 0.2 0.0 0.9 1.2 0.4 13 O py 0.1 0.0 0.2 0.1 0.1 0.2 13 O dz2 0.0 0.0 0.0 0.2 0.2 0.0 13 O dxz 0.0 0.0 0.0 0.5 0.8 0.0 13 O dyz 0.1 0.2 0.0 0.3 0.0 0.5 13 O dxy 0.0 0.1 0.0 0.1 0.0 0.1 14 O s 1.2 2.4 0.4 3.6 0.0 3.4 14 O pz 4.9 7.4 0.4 0.8 1.1 0.0 14 O px 0.1 0.1 0.0 0.6 4.3 1.0 14 O py 0.0 0.0 0.0 1.2 0.8 1.7 14 O dz2 0.5 0.5 0.0 0.0 1.0 0.0 14 O dxz 0.2 0.4 0.1 0.9 4.1 0.3 14 O dyz 0.0 0.0 0.0 0.2 0.9 0.0 14 O dx2y2 0.1 0.0 0.0 0.3 1.4 1.2 14 O dxy 0.1 0.3 0.0 0.3 2.3 0.0 15 H pz 0.0 0.0 1.7 0.3 0.0 0.0 15 H px 2.7 0.9 2.0 0.5 0.0 0.5 15 H py 1.8 0.6 0.0 0.0 0.0 0.2 16 H pz 1.0 0.2 0.1 0.0 0.0 0.0 16 H px 9.1 2.4 0.2 0.3 0.1 1.8 16 H py 0.3 0.1 0.1 0.2 0.1 1.1 17 H pz 0.0 0.1 0.2 0.0 0.0 0.0 17 H px 2.8 0.1 5.6 0.1 0.0 0.1 17 H py 0.3 0.1 0.6 0.0 0.0 0.0 18 H s 0.0 0.0 0.3 0.0 0.0 0.1 18 H pz 2.9 1.2 0.2 0.3 0.2 0.7 18 H px 1.5 2.6 5.3 0.1 0.0 0.1 18 H py 1.6 0.0 5.2 0.6 0.1 0.7 19 H pz 4.1 0.1 0.0 0.1 0.0 1.5 19 H px 2.8 0.1 0.3 0.0 0.0 0.0 19 H py 2.6 0.1 0.0 0.1 0.0 1.0 20 H pz 0.2 0.2 0.0 0.8 0.2 3.5 20 H px 0.6 0.0 0.0 0.0 0.0 0.2 21 H s 0.0 0.1 0.0 0.1 0.0 0.0 21 H pz 6.3 1.7 0.0 0.0 0.0 0.0 21 H px 0.3 0.0 0.0 0.0 0.0 0.1 21 H py 0.6 0.1 0.4 0.4 0.1 0.6 22 H s 0.0 0.2 0.4 0.0 0.0 0.0 22 H pz 0.0 0.0 0.1 0.0 0.0 0.3 22 H px 0.0 0.6 0.5 0.8 0.1 4.2 22 H py 0.1 0.1 0.3 0.3 0.1 0.7 23 H s 0.0 0.1 0.2 0.1 0.1 0.1 23 H pz 0.4 0.0 2.5 0.0 0.1 1.0 23 H px 0.0 0.1 0.2 2.0 0.9 6.8 23 H py 0.7 0.0 2.0 0.2 0.0 0.2 24 H s 0.0 0.0 0.4 0.0 0.0 0.0 24 H pz 0.2 0.5 0.3 0.7 0.0 0.2 24 H px 0.1 0.2 0.0 0.1 0.0 0.3 24 H py 0.1 2.1 0.0 1.0 0.0 0.4 25 H s 0.0 0.1 0.0 0.0 0.1 0.1 25 H pz 0.0 1.2 0.0 0.3 0.2 0.1 25 H px 0.0 0.0 0.0 0.9 0.0 0.2 25 H py 0.0 2.7 0.1 0.0 0.1 0.0 26 H s 0.1 0.0 0.6 0.1 0.1 0.0 26 H pz 0.0 0.2 0.4 0.3 0.0 0.0 26 H px 0.0 0.0 0.0 0.1 0.0 1.0 26 H py 0.2 1.1 4.5 0.0 0.1 0.6 27 H s 0.1 0.0 0.0 0.2 0.0 0.0 27 H pz 0.0 0.7 0.3 0.0 0.0 0.0 27 H px 0.0 0.0 0.1 0.3 0.1 0.2 27 H py 0.1 4.2 0.4 0.1 0.0 0.3 28 H s 0.1 0.2 0.0 0.1 0.3 0.6 28 H pz 0.0 0.5 0.1 0.0 0.0 0.1 28 H px 0.1 0.0 0.5 7.1 0.0 0.0 28 H py 0.1 1.6 0.4 3.8 0.2 0.0 29 H s 0.0 0.1 0.1 0.0 0.0 0.1 29 H pz 0.0 0.1 0.0 1.0 0.0 1.4 29 H px 0.2 0.1 0.8 0.4 0.2 0.4 29 H py 0.0 0.0 0.9 4.7 0.1 5.2 30 H pz 0.4 0.3 0.4 0.6 0.1 0.2 30 H px 0.0 0.0 0.0 0.2 0.0 0.1 30 H py 0.3 0.0 1.5 9.7 0.0 3.5 31 H s 0.0 0.0 0.0 0.0 0.2 0.0 31 H pz 0.0 0.0 0.0 0.2 0.0 0.0 31 H px 0.2 0.5 0.1 0.0 0.1 0.4 31 H py 0.2 0.3 0.1 0.5 0.6 0.6 32 H s 0.4 0.6 0.0 0.1 0.0 0.0 32 H pz 0.2 0.0 0.0 0.0 2.5 0.1 32 H px 0.2 1.6 0.2 2.3 46.1 3.0 32 H py 0.2 0.1 0.0 0.5 1.8 0.5 180 181 182 183 184 185 1.46748 1.48571 1.51654 1.53687 1.54519 1.55029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C dxz 0.3 0.1 0.1 0.0 0.0 0.0 0 C dyz 0.3 0.1 0.3 0.0 0.0 0.0 0 C dxy 0.0 0.1 0.0 0.1 0.1 0.0 1 C s 0.0 0.2 0.2 0.0 0.0 0.0 1 C pz 0.6 0.1 0.3 0.1 0.0 0.0 1 C px 0.1 0.2 0.4 0.0 0.1 0.2 1 C py 0.5 0.0 0.3 0.2 0.2 0.1 1 C dxz 0.0 0.2 0.6 0.0 0.0 0.1 1 C dyz 0.8 0.0 0.1 0.2 0.0 0.1 1 C dx2y2 0.1 0.0 0.1 0.0 0.1 0.0 1 C dxy 0.0 0.0 0.8 0.0 0.2 0.7 2 C dyz 0.1 0.1 0.2 0.0 0.0 0.0 2 C dxy 0.6 0.1 0.3 0.1 0.1 0.0 3 C s 0.9 1.7 0.5 0.2 0.0 0.1 3 C pz 0.2 0.0 0.1 0.0 0.0 0.0 3 C px 0.1 0.3 0.4 0.1 0.0 0.0 3 C dxz 0.8 0.1 0.0 0.0 0.0 0.0 3 C dyz 0.7 0.1 0.0 0.0 0.1 0.1 3 C dx2y2 0.0 0.1 0.1 0.1 0.0 0.2 3 C dxy 0.7 0.0 0.0 0.1 0.0 0.0 4 C s 0.1 1.1 1.0 0.4 0.0 0.1 4 C pz 1.5 0.2 0.3 0.0 0.1 0.1 4 C px 2.9 0.7 2.9 1.5 0.0 0.1 4 C py 0.2 0.1 0.0 0.2 0.1 0.2 4 C dz2 0.4 0.0 0.0 0.0 0.0 0.0 4 C dxz 1.3 0.1 0.2 0.0 0.4 0.0 4 C dyz 0.0 0.0 0.2 0.1 0.0 0.2 4 C dx2y2 0.0 0.0 0.2 0.3 0.0 0.0 4 C dxy 0.5 0.0 0.4 0.1 0.1 0.5 5 C s 1.2 0.4 1.2 1.3 0.0 0.0 5 C pz 0.2 1.2 1.4 0.8 0.0 0.0 5 C px 0.5 1.0 0.6 0.7 0.0 0.0 5 C py 0.1 0.5 0.1 0.5 0.0 0.0 5 C dz2 0.0 0.0 0.3 0.0 0.0 0.1 5 C dxz 0.0 0.2 0.3 0.3 0.0 0.0 5 C dyz 0.1 0.0 0.0 0.2 0.1 0.1 5 C dx2y2 0.3 0.0 0.1 0.0 0.1 0.0 5 C dxy 0.1 0.3 0.0 0.2 0.0 0.0 6 C s 0.9 0.7 0.8 2.7 0.0 0.1 6 C pz 1.3 0.7 1.3 1.5 0.0 0.0 6 C px 2.8 0.1 1.2 0.6 0.0 0.0 6 C py 0.2 0.3 0.0 0.7 0.0 0.1 6 C dz2 0.7 0.0 0.3 0.2 0.0 0.2 6 C dxz 0.1 0.3 0.2 0.1 0.0 0.0 6 C dyz 0.0 0.2 0.1 0.5 0.0 0.0 6 C dx2y2 0.0 0.0 0.2 0.5 0.0 0.1 6 C dxy 0.5 0.0 0.1 0.0 0.0 0.0 7 C s 0.4 1.7 1.5 0.1 0.0 0.1 7 C pz 0.7 0.4 0.8 3.3 0.1 0.2 7 C px 0.8 0.2 2.2 2.0 0.1 0.4 7 C py 0.7 0.2 0.2 0.2 0.0 0.1 7 C dz2 0.1 0.2 0.0 0.2 0.0 0.1 7 C dxz 0.0 0.2 1.2 1.6 0.0 0.0 7 C dyz 0.1 0.4 0.0 0.1 0.0 0.0 7 C dx2y2 0.0 1.2 0.1 0.0 0.0 0.5 7 C dxy 0.7 0.2 1.6 0.2 0.0 0.0 8 C s 0.6 1.6 2.6 0.0 0.0 0.0 8 C pz 0.0 1.3 1.2 0.4 0.0 0.4 8 C px 0.1 1.1 0.5 0.8 0.0 0.1 8 C py 0.1 0.3 0.8 0.0 0.0 0.0 8 C dz2 0.0 0.5 0.0 0.3 0.0 0.2 8 C dxz 0.1 0.6 0.2 0.0 0.0 0.0 8 C dyz 0.3 0.2 0.3 0.1 0.0 0.0 8 C dx2y2 0.0 0.1 0.5 0.2 0.0 0.0 8 C dxy 0.1 0.3 0.0 0.1 0.0 0.0 9 C s 0.6 1.6 2.1 0.6 0.0 0.0 9 C pz 0.4 1.3 1.6 0.6 0.0 0.2 9 C px 0.3 0.9 1.3 0.2 0.0 0.0 9 C py 0.3 0.4 0.8 0.0 0.1 0.1 9 C dz2 0.0 0.0 0.0 0.8 0.0 0.6 9 C dxz 0.1 0.1 0.3 0.4 0.0 0.0 9 C dyz 0.6 0.0 0.5 0.1 0.2 0.0 9 C dx2y2 0.7 0.3 0.1 0.0 0.1 0.3 9 C dxy 0.1 0.2 0.3 0.1 0.0 0.1 10 C s 4.8 3.8 0.3 0.5 0.0 0.0 10 C pz 2.1 3.8 1.0 0.4 0.0 0.1 10 C px 0.5 0.7 0.6 0.7 0.0 0.0 10 C py 0.6 1.2 0.1 0.5 0.0 0.0 10 C dz2 1.3 0.5 0.0 0.0 0.0 0.0 10 C dxz 0.9 0.1 0.7 2.8 0.1 0.2 10 C dyz 0.2 3.5 2.2 0.2 0.0 0.0 10 C dx2y2 0.4 0.2 0.7 0.0 0.0 0.2 10 C dxy 0.3 0.1 0.4 0.4 0.0 0.2 11 C s 0.0 0.3 0.0 0.1 0.0 0.1 11 C pz 0.2 0.4 0.2 0.0 0.0 0.0 11 C px 0.0 0.0 0.0 0.2 0.0 0.0 11 C py 0.2 0.2 0.0 0.0 0.0 0.0 11 C dz2 0.1 0.1 0.0 0.1 0.0 0.0 11 C dxz 1.3 2.0 0.3 0.2 0.0 0.1 11 C dyz 0.8 1.1 0.3 0.1 0.0 0.0 11 C dx2y2 0.0 0.1 0.1 0.1 0.0 0.0 11 C dxy 0.0 0.4 0.0 1.4 0.0 0.0 12 C s 0.3 0.4 0.2 0.1 0.0 0.0 12 C pz 1.7 0.8 0.1 0.7 0.0 0.0 12 C py 0.7 1.0 0.3 1.0 0.0 0.0 12 C dz2 0.2 0.7 0.7 0.9 0.0 0.0 12 C dxz 0.7 0.3 6.0 1.6 0.1 0.0 12 C dyz 0.3 0.9 0.4 2.1 0.1 0.3 12 C dx2y2 0.5 0.3 1.3 0.7 0.0 0.0 12 C dxy 0.0 0.0 0.7 1.5 0.0 0.0 13 O s 4.5 7.3 4.6 0.2 0.0 1.8 13 O pz 1.0 0.0 0.5 0.6 0.0 0.3 13 O px 0.1 0.0 0.2 0.0 0.0 0.0 13 O py 0.4 2.8 0.6 0.0 0.0 0.3 13 O dz2 0.0 0.2 0.1 0.0 0.0 0.4 13 O dxz 0.0 0.2 0.6 0.0 0.0 0.0 13 O dyz 0.9 0.5 0.3 0.0 0.0 0.1 13 O dxy 0.1 0.0 0.4 0.3 0.0 0.0 14 O s 6.1 8.8 0.2 2.8 0.1 0.1 14 O pz 0.3 0.7 0.4 0.4 0.0 0.1 14 O px 0.9 0.0 0.0 0.3 0.0 0.1 14 O py 2.5 0.4 0.3 0.1 0.0 0.0 14 O dz2 0.2 0.0 0.3 0.4 0.0 0.1 14 O dxz 0.0 0.1 0.1 0.5 0.0 0.0 14 O dyz 0.1 0.0 0.3 1.0 0.0 0.0 14 O dx2y2 1.2 1.7 0.1 0.5 0.0 0.0 14 O dxy 0.1 0.6 0.1 0.0 0.0 0.0 15 H pz 0.0 0.1 0.0 0.0 15.9 0.0 15 H px 0.3 0.3 1.0 0.2 0.1 0.4 15 H py 0.3 0.1 0.4 0.2 15.3 0.6 16 H pz 0.0 0.0 0.0 0.0 2.3 0.0 16 H px 0.8 0.4 0.8 0.0 0.4 0.0 16 H py 0.8 0.4 1.0 0.0 25.5 0.2 17 H pz 0.0 0.0 0.2 0.0 28.5 0.3 17 H px 0.0 0.1 0.8 0.2 0.0 0.9 17 H py 0.0 0.0 0.0 0.1 1.4 0.2 18 H pz 0.0 0.0 0.0 0.0 0.1 0.0 18 H px 0.0 0.0 0.2 0.0 0.0 0.0 18 H py 0.1 0.2 0.1 0.0 0.1 0.0 19 H pz 1.0 0.0 0.1 0.2 0.0 0.0 19 H px 0.3 0.1 2.1 3.4 0.2 1.7 19 H py 0.2 0.0 0.6 3.0 0.6 1.3 20 H pz 0.9 0.0 0.1 1.7 0.1 0.1 20 H px 0.7 0.1 1.8 2.9 0.2 2.7 20 H py 0.0 0.0 0.1 0.4 0.3 0.3 21 H pz 0.1 0.5 1.7 0.9 0.0 0.1 21 H px 0.0 0.0 0.0 0.1 0.0 0.0 21 H py 0.0 0.1 0.4 5.1 0.0 4.9 22 H s 0.1 0.1 0.0 0.0 0.0 0.0 22 H pz 0.4 0.0 0.0 0.0 0.6 0.1 22 H px 3.4 0.0 0.0 0.0 0.5 0.3 22 H py 0.0 0.2 0.3 0.3 0.3 0.1 23 H s 0.0 0.2 0.0 0.0 0.0 0.0 23 H pz 1.3 0.1 0.0 0.0 0.9 0.3 23 H px 2.8 1.3 0.4 0.1 0.1 0.3 23 H py 0.0 0.1 0.0 0.1 0.1 0.0 24 H s 0.0 0.6 0.5 0.4 0.0 0.0 24 H pz 0.0 0.0 0.1 0.2 0.0 0.1 24 H py 0.0 0.0 0.3 0.1 0.1 0.3 25 H s 0.4 0.2 0.6 0.6 0.0 0.0 25 H pz 0.1 0.0 0.0 0.0 0.0 0.0 25 H px 0.9 0.0 0.1 0.1 0.0 0.0 25 H py 0.1 0.0 0.0 0.0 0.1 0.8 26 H s 0.0 0.1 1.0 0.5 0.0 0.2 26 H pz 0.1 0.3 0.1 0.1 0.1 0.8 26 H px 1.0 0.0 0.0 0.1 0.0 0.9 26 H py 0.1 0.0 0.0 0.0 0.0 0.2 27 H s 0.2 0.6 0.7 0.0 0.0 0.0 27 H pz 0.0 0.0 0.2 0.0 0.0 0.1 27 H px 0.2 0.0 0.0 0.2 0.0 0.2 27 H py 0.1 0.2 0.3 0.5 0.2 0.3 28 H s 1.2 0.2 0.1 0.1 0.0 0.0 28 H pz 0.0 0.4 0.2 1.8 0.0 0.0 28 H px 1.0 1.3 2.2 5.0 0.1 0.0 28 H py 1.4 1.1 0.1 0.1 0.0 0.0 29 H pz 0.5 1.1 0.5 0.4 0.1 4.9 29 H px 0.3 0.2 0.1 1.7 0.2 15.8 29 H py 1.2 4.0 1.0 0.0 0.1 2.1 30 H pz 0.0 1.4 0.1 5.5 0.2 18.7 30 H px 0.0 0.0 0.1 0.1 0.0 0.2 30 H py 0.5 1.2 1.1 3.5 0.0 0.1 31 H s 0.1 0.1 0.0 0.1 0.0 0.1 31 H pz 0.1 0.2 0.7 0.0 0.2 8.8 31 H px 1.3 1.6 1.6 1.4 0.4 17.7 31 H py 4.3 6.7 6.3 0.0 0.0 0.5 32 H s 0.1 0.1 0.0 0.1 0.0 0.0 32 H pz 0.6 0.1 1.7 1.7 0.1 0.0 32 H px 0.2 0.0 0.0 0.2 0.0 0.0 32 H py 2.7 0.0 3.0 4.8 0.2 0.0 186 187 188 189 190 191 1.56074 1.57917 1.59534 1.63043 1.63763 1.63989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.9 0.0 0.0 0.0 0.0 0 C pz 0.0 0.1 0.1 0.0 0.2 0.1 0 C px 0.1 0.3 0.0 0.1 0.1 0.1 0 C dz2 0.0 0.1 1.3 0.2 0.0 0.1 0 C dxz 0.0 0.0 0.0 0.0 0.2 0.1 0 C dyz 0.2 0.7 0.0 0.1 0.6 0.3 0 C dx2y2 0.1 0.4 0.2 0.2 0.5 0.4 0 C dxy 0.0 0.0 0.1 0.1 0.1 0.1 1 C s 0.0 0.0 0.0 0.2 0.3 0.2 1 C pz 0.1 0.7 1.2 0.3 2.0 1.2 1 C px 1.3 2.3 0.2 0.0 0.1 0.1 1 C py 0.3 0.3 2.0 0.7 1.2 0.8 1 C dz2 0.0 0.4 0.1 0.1 0.0 0.0 1 C dxz 0.9 3.9 11.1 0.2 0.0 0.0 1 C dyz 0.6 1.5 0.1 1.6 6.6 3.8 1 C dx2y2 0.1 0.3 0.0 0.4 0.7 0.6 1 C dxy 3.2 1.9 7.8 0.0 0.0 0.0 2 C s 0.0 0.0 0.5 0.1 0.3 0.1 2 C pz 0.0 0.0 0.2 0.1 0.2 0.2 2 C px 0.0 0.1 0.2 0.0 0.1 0.1 2 C py 0.0 0.1 0.0 0.1 0.0 0.0 2 C dz2 0.2 0.2 0.9 0.0 0.1 0.2 2 C dxz 0.0 0.0 0.9 0.0 0.2 0.1 2 C dyz 0.0 0.0 0.2 0.1 0.0 0.1 2 C dx2y2 0.0 0.4 0.4 0.0 0.0 0.0 2 C dxy 0.3 0.1 0.0 0.1 0.4 0.3 3 C s 0.0 0.3 0.8 0.4 0.0 0.1 3 C px 0.1 0.0 0.1 0.1 0.1 0.1 3 C py 0.0 0.0 0.8 0.1 0.2 0.2 3 C dz2 0.2 0.0 0.5 0.0 0.0 0.0 3 C dxz 0.0 0.2 0.0 0.0 0.2 0.2 3 C dyz 0.2 1.1 0.0 0.0 0.4 0.3 3 C dx2y2 0.4 0.0 1.2 0.2 0.2 0.3 3 C dxy 0.1 0.0 0.4 0.0 0.2 0.0 4 C s 0.2 0.2 0.3 0.0 0.0 0.0 4 C pz 0.1 0.1 0.1 0.0 0.9 0.9 4 C px 0.2 3.2 0.2 0.2 0.2 0.0 4 C py 0.2 1.9 1.8 0.0 0.0 0.1 4 C dz2 0.3 0.5 0.0 0.2 0.0 0.0 4 C dxz 0.0 0.0 1.7 0.3 1.6 0.8 4 C dyz 0.4 0.2 0.2 0.0 0.3 0.0 4 C dx2y2 0.1 0.2 0.4 0.0 0.2 0.3 4 C dxy 4.4 2.9 2.2 0.0 0.2 0.0 5 C s 0.5 0.3 0.2 0.1 0.3 0.1 5 C pz 0.2 0.3 0.1 0.2 0.1 0.1 5 C px 0.1 0.7 0.2 0.0 0.1 0.0 5 C py 0.0 0.8 0.1 0.1 0.3 0.0 5 C dz2 0.9 1.5 0.3 0.0 0.1 0.0 5 C dxz 0.0 0.1 0.0 0.0 0.9 0.1 5 C dyz 0.0 0.4 0.2 0.0 0.0 0.0 5 C dx2y2 0.0 0.0 0.7 0.1 0.1 0.1 5 C dxy 0.1 0.1 0.5 1.4 0.3 0.2 6 C s 0.5 0.7 0.1 0.0 0.1 0.1 6 C pz 0.2 0.2 0.2 0.1 0.0 0.0 6 C px 0.5 0.3 0.0 0.1 0.0 0.0 6 C py 0.0 0.2 0.0 0.7 0.7 0.0 6 C dz2 0.1 0.1 0.0 1.2 0.6 0.2 6 C dxz 0.3 0.0 0.1 0.1 0.2 0.0 6 C dyz 0.1 0.1 0.0 0.9 0.6 0.0 6 C dx2y2 0.0 0.0 0.7 1.4 0.3 0.1 6 C dxy 0.3 0.5 0.3 0.6 0.0 0.2 7 C s 0.1 0.3 0.1 0.0 0.1 0.0 7 C pz 1.4 0.0 0.0 0.6 0.9 0.0 7 C px 1.5 1.4 0.0 0.0 0.1 0.0 7 C py 0.2 0.0 0.0 0.6 0.2 0.1 7 C dz2 0.7 0.1 0.0 0.1 0.0 0.2 7 C dxz 0.0 0.1 0.4 1.2 0.1 0.0 7 C dyz 0.0 0.0 0.0 0.1 0.2 0.0 7 C dx2y2 0.0 0.0 0.0 0.6 0.1 0.1 7 C dxy 0.1 0.4 0.0 0.2 0.6 0.1 8 C s 0.1 1.1 0.0 0.0 0.1 0.1 8 C pz 0.9 0.7 0.0 0.0 0.4 0.3 8 C px 0.3 0.3 0.0 0.0 0.3 0.1 8 C py 0.4 0.0 0.1 0.1 0.0 0.0 8 C dz2 0.0 0.0 0.0 0.0 0.4 0.3 8 C dxz 0.2 0.8 0.0 0.0 0.2 0.0 8 C dyz 0.0 0.1 0.1 1.6 0.8 0.0 8 C dx2y2 0.1 0.0 0.0 0.6 0.0 0.0 8 C dxy 0.1 0.3 0.4 0.1 0.0 0.0 9 C s 0.4 1.7 0.0 0.0 0.1 0.2 9 C pz 0.1 1.8 0.0 0.0 0.1 0.0 9 C px 0.3 0.3 0.1 0.1 0.2 0.1 9 C py 0.2 0.0 0.2 0.0 0.1 0.0 9 C dz2 2.1 2.0 0.3 0.0 0.0 0.0 9 C dxz 0.9 0.1 0.0 0.0 0.1 0.2 9 C dyz 0.0 0.4 1.5 0.0 0.0 0.1 9 C dx2y2 0.1 0.1 0.1 0.3 0.9 0.0 9 C dxy 0.4 0.0 0.1 0.0 0.0 0.1 10 C s 0.3 0.2 0.1 0.2 0.1 0.3 10 C pz 0.2 0.0 0.0 0.1 0.0 0.0 10 C px 0.2 0.1 0.0 0.1 0.1 0.0 10 C py 0.1 0.0 0.0 0.6 0.0 0.4 10 C dz2 0.0 0.0 0.0 0.2 0.5 0.8 10 C dxz 0.8 0.0 0.0 0.0 0.4 0.1 10 C dyz 0.0 0.1 0.0 0.6 0.5 0.0 10 C dx2y2 0.1 0.1 0.0 0.4 0.1 0.6 10 C dxy 0.0 0.3 0.2 0.0 0.1 0.3 11 C s 0.1 0.0 0.0 0.0 0.0 0.2 11 C pz 0.0 0.0 0.0 0.3 0.1 0.0 11 C py 0.0 0.0 0.0 0.0 0.1 0.3 11 C dz2 0.0 0.0 0.0 0.0 0.2 0.6 11 C dxz 0.2 0.0 0.1 0.3 0.0 0.2 11 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 11 C dx2y2 0.0 0.0 0.0 0.0 0.4 0.6 11 C dxy 0.5 0.1 0.0 0.0 0.0 0.1 12 C s 0.1 0.0 0.0 0.8 0.4 0.1 12 C pz 0.3 0.0 0.0 0.3 0.0 0.0 12 C px 0.1 0.0 0.0 1.0 0.3 0.0 12 C py 0.6 0.1 0.1 3.5 0.8 0.0 12 C dz2 0.1 0.1 0.0 0.0 1.3 1.7 12 C dxz 0.0 0.8 0.0 0.6 4.3 6.2 12 C dyz 0.8 0.0 0.0 1.5 0.8 0.0 12 C dx2y2 0.1 0.0 0.1 3.2 0.0 1.7 12 C dxy 0.0 0.0 0.1 7.0 4.2 22.7 13 O s 0.3 0.2 0.1 9.0 3.2 0.2 13 O pz 0.1 0.0 0.0 0.8 0.2 0.1 13 O px 0.0 0.0 0.0 0.3 0.3 0.5 13 O dz2 0.1 0.0 0.0 0.8 1.9 1.3 13 O dxz 0.0 0.1 0.0 1.5 0.6 3.0 13 O dyz 0.1 0.0 0.0 0.2 0.0 0.1 13 O dx2y2 0.0 0.0 0.0 0.5 0.0 0.0 13 O dxy 0.0 0.0 0.0 0.0 0.1 0.2 14 O s 1.0 0.1 0.1 3.1 0.4 0.0 14 O pz 0.2 0.0 0.0 1.2 0.1 0.1 14 O px 0.0 0.0 0.0 0.1 1.1 2.4 14 O py 0.1 0.0 0.0 0.9 0.1 0.0 14 O dz2 0.2 0.0 0.0 0.0 0.1 0.3 14 O dxz 0.1 0.0 0.0 0.3 0.7 2.4 14 O dyz 0.6 0.0 0.0 1.2 0.3 0.1 14 O dx2y2 0.2 0.0 0.0 0.1 0.1 0.1 14 O dxy 0.1 0.0 0.1 2.5 0.4 3.2 15 H pz 0.7 0.0 0.2 0.0 0.0 0.0 15 H px 1.8 3.1 0.0 0.3 0.8 0.8 15 H py 0.0 0.9 0.5 0.0 0.0 0.0 16 H s 0.0 0.0 0.2 0.0 0.0 0.0 16 H pz 0.0 0.0 0.3 0.0 0.0 0.0 16 H px 0.7 2.1 13.6 0.2 0.0 0.0 16 H py 0.7 0.5 0.0 0.1 0.3 0.3 17 H pz 0.7 0.3 0.1 0.2 1.1 0.4 17 H px 2.5 2.6 9.0 0.0 0.0 0.0 17 H py 0.1 0.1 0.4 0.0 0.0 0.0 18 H s 0.1 0.2 0.0 0.0 0.2 0.1 18 H pz 0.3 0.0 0.2 0.0 0.1 0.0 18 H px 0.2 0.0 0.1 0.0 0.1 0.1 18 H py 0.0 0.0 1.0 0.0 0.0 0.0 19 H pz 0.2 0.3 0.6 0.1 1.3 0.5 19 H px 4.6 6.9 0.1 0.3 0.3 0.3 19 H py 4.2 2.8 0.6 0.0 1.4 0.4 20 H pz 0.1 5.6 0.5 2.1 7.2 4.1 20 H px 8.4 5.3 0.9 1.7 1.8 1.2 20 H py 0.7 0.9 0.0 0.0 0.0 0.0 21 H s 0.1 0.1 0.1 0.0 0.0 0.0 21 H pz 0.0 6.8 12.1 0.1 0.0 0.1 21 H py 15.5 2.0 0.4 0.5 0.2 0.0 22 H pz 0.3 0.1 0.5 0.0 0.1 0.0 22 H px 0.6 0.0 3.8 0.8 4.6 3.5 22 H py 1.3 0.6 1.6 1.8 6.2 4.1 23 H s 0.1 0.1 0.0 0.0 0.0 0.0 23 H pz 0.7 0.1 0.8 0.2 0.2 0.2 23 H px 1.3 3.0 0.3 0.0 2.9 1.4 23 H py 0.0 0.1 0.7 0.4 1.5 1.1 24 H s 0.0 0.6 0.0 0.0 0.0 0.0 24 H pz 0.0 0.1 0.1 0.7 0.1 0.1 24 H px 0.1 0.0 0.6 0.0 0.0 0.0 24 H py 0.1 1.0 0.4 0.4 0.4 0.0 25 H s 0.3 0.1 0.0 0.0 0.0 0.0 25 H pz 0.0 0.2 0.2 0.1 0.4 0.1 25 H px 0.0 0.0 0.2 0.0 0.0 0.0 25 H py 0.0 0.2 0.0 2.6 1.4 0.1 26 H s 0.5 0.2 0.0 0.0 0.1 0.0 26 H pz 0.4 0.0 0.0 0.3 1.2 0.2 26 H px 0.4 0.1 0.0 0.2 0.3 0.4 26 H py 0.1 1.1 0.3 0.5 0.1 0.0 27 H s 0.1 0.7 0.0 0.0 0.0 0.0 27 H pz 0.0 0.9 0.2 0.0 0.0 0.1 27 H px 0.7 0.2 0.1 0.0 0.0 0.1 27 H py 0.1 1.0 0.4 0.0 0.0 0.5 28 H pz 0.2 0.1 0.1 0.0 0.2 0.0 28 H px 0.7 0.1 0.4 1.1 1.6 0.1 28 H py 0.1 0.0 0.0 0.6 0.3 0.0 29 H pz 0.6 0.1 0.0 0.3 0.0 0.2 29 H px 1.9 0.6 0.2 0.7 1.3 0.1 29 H py 0.5 0.0 0.0 0.3 0.0 1.4 30 H pz 1.2 0.2 0.0 1.6 0.6 0.1 30 H py 0.3 0.2 0.2 0.2 0.3 0.4 31 H s 0.0 0.0 0.0 0.2 0.0 0.2 31 H pz 2.1 0.1 0.1 0.3 0.0 0.4 31 H px 2.6 0.1 0.0 0.5 0.1 0.0 31 H py 0.2 0.2 0.0 0.0 0.0 0.2 32 H s 0.0 0.0 0.0 0.2 0.0 0.0 32 H pz 0.8 0.0 0.0 2.6 1.7 1.0 32 H px 0.0 0.1 0.0 0.9 3.0 7.8 32 H py 2.6 0.0 0.1 12.7 1.8 0.0 192 193 194 195 196 197 1.67885 1.70068 1.71151 1.72713 1.73699 1.73990 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.1 0.0 0.1 0.0 0.0 0 C pz 0.0 0.0 0.1 0.3 0.3 0.1 0 C px 0.0 0.3 0.1 0.3 0.4 0.9 0 C py 0.0 0.0 0.0 0.4 0.1 0.5 0 C dz2 0.0 0.2 0.2 2.3 1.0 0.0 0 C dxz 0.0 0.1 0.3 0.6 0.7 0.1 0 C dx2y2 0.0 0.3 0.0 0.0 0.2 2.3 0 C dxy 0.3 0.4 0.1 0.0 0.0 1.5 1 C s 0.0 0.1 0.2 0.0 0.1 0.0 1 C pz 0.0 0.2 0.2 1.6 1.2 0.3 1 C px 0.8 0.1 0.5 0.8 0.5 0.8 1 C py 0.1 0.0 0.2 3.5 0.1 3.1 1 C dz2 0.0 0.2 2.0 12.4 5.7 1.9 1 C dxz 0.2 0.8 0.3 0.1 0.4 0.0 1 C dyz 0.3 0.6 0.3 0.0 0.2 0.1 1 C dx2y2 0.1 1.1 0.0 0.3 0.0 7.8 1 C dxy 2.2 0.4 0.2 0.4 0.1 1.0 2 C s 0.0 0.0 0.0 0.2 0.1 0.1 2 C pz 0.2 0.1 0.1 1.5 0.9 0.2 2 C px 0.1 0.1 0.0 0.2 0.1 0.0 2 C py 0.0 0.0 0.2 0.6 0.1 0.3 2 C dz2 0.5 0.2 0.3 1.3 1.3 0.2 2 C dxz 0.0 0.0 0.1 2.4 0.6 0.2 2 C dyz 0.0 0.0 0.4 3.5 1.2 1.0 2 C dx2y2 0.2 0.1 0.1 0.0 0.0 0.4 2 C dxy 0.0 0.0 0.1 0.8 0.2 0.6 3 C s 0.2 0.1 0.2 0.1 0.2 0.1 3 C pz 0.0 0.5 0.1 0.5 0.1 0.1 3 C px 1.1 0.9 1.0 0.4 0.1 1.5 3 C py 0.2 0.3 0.4 1.8 0.2 1.9 3 C dz2 0.8 0.5 2.8 2.9 0.8 0.1 3 C dxz 0.3 1.0 0.3 0.0 0.0 0.8 3 C dyz 0.1 0.5 0.2 1.4 0.7 1.4 3 C dx2y2 0.5 0.4 0.4 1.0 0.0 6.8 3 C dxy 1.8 1.2 0.1 0.0 1.0 0.7 4 C s 0.1 0.1 0.3 0.4 0.1 0.9 4 C pz 0.1 3.5 0.3 0.2 0.0 0.1 4 C px 1.3 0.4 3.1 0.1 0.0 0.3 4 C py 0.5 0.9 0.2 0.2 0.2 0.2 4 C dz2 0.2 0.0 4.2 0.2 0.1 1.2 4 C dxz 0.1 2.2 0.0 0.0 0.0 0.7 4 C dyz 0.1 0.2 0.8 1.6 1.9 0.4 4 C dx2y2 0.1 0.4 0.4 0.3 1.7 4.6 4 C dxy 2.1 0.2 0.0 0.1 0.1 0.2 5 C s 0.2 0.3 0.0 0.1 0.0 0.0 5 C pz 0.2 0.7 0.3 0.0 0.0 0.0 5 C px 0.8 2.3 0.1 0.2 0.0 0.1 5 C py 0.9 0.2 0.2 0.1 0.1 0.1 5 C dz2 0.0 0.0 0.6 0.1 0.1 0.0 5 C dxz 1.5 2.1 1.3 1.7 0.3 1.0 5 C dyz 0.0 0.0 0.0 0.4 0.0 0.0 5 C dx2y2 0.5 1.5 0.4 0.5 0.2 0.1 5 C dxy 0.1 2.6 1.1 0.2 0.9 0.1 6 C s 0.4 0.2 0.0 0.0 0.1 0.1 6 C pz 1.2 0.1 0.3 0.3 0.0 0.4 6 C px 0.3 0.8 0.1 0.0 0.0 0.0 6 C py 0.9 0.2 0.1 0.2 0.2 0.1 6 C dz2 2.6 0.0 0.8 0.2 0.3 0.1 6 C dxz 0.2 0.6 2.5 1.9 0.1 4.6 6 C dyz 0.4 0.2 0.3 0.3 0.2 0.8 6 C dx2y2 0.0 3.7 0.2 0.1 0.3 0.0 6 C dxy 0.1 1.4 0.3 0.8 0.0 0.2 7 C s 0.1 0.0 0.6 0.0 0.4 0.4 7 C pz 0.1 1.3 0.1 0.0 0.1 0.4 7 C px 0.0 0.1 3.9 1.3 0.0 0.1 7 C py 3.2 1.6 0.1 0.0 0.0 0.2 7 C dz2 0.4 0.0 1.4 4.6 1.1 2.0 7 C dxz 0.1 2.6 0.6 0.0 0.1 0.2 7 C dyz 0.2 0.1 2.2 0.0 0.3 0.1 7 C dx2y2 0.2 0.1 2.4 0.5 2.2 2.0 7 C dxy 0.3 0.0 0.4 0.0 1.0 0.0 8 C s 0.0 0.0 0.0 0.1 0.0 0.2 8 C pz 0.1 0.2 0.8 0.3 0.1 0.0 8 C px 0.0 1.2 0.2 0.0 0.1 0.1 8 C py 1.5 0.4 0.2 0.2 0.8 0.0 8 C dz2 2.0 0.0 0.0 0.3 0.1 0.1 8 C dxz 0.0 1.1 5.3 0.3 0.0 0.6 8 C dyz 0.9 0.2 0.2 0.1 0.1 0.9 8 C dx2y2 0.1 0.6 0.0 0.5 0.2 0.4 8 C dxy 0.3 1.8 0.5 1.5 1.2 0.0 9 C s 0.0 0.1 0.0 0.2 0.0 0.6 9 C pz 0.2 0.1 0.7 0.1 0.2 0.2 9 C px 0.1 0.6 0.2 0.3 0.0 0.2 9 C py 0.7 0.0 0.2 0.6 1.3 0.0 9 C dz2 0.0 0.0 0.0 0.4 0.2 0.4 9 C dxz 0.0 0.1 4.6 0.4 1.9 3.8 9 C dyz 0.2 0.4 0.0 0.3 0.0 2.0 9 C dx2y2 0.0 1.3 0.1 0.1 0.0 1.7 9 C dxy 1.4 2.2 1.0 0.0 0.1 0.5 10 C s 0.0 0.1 0.6 0.4 0.2 0.0 10 C pz 0.3 0.1 0.2 0.2 0.7 0.2 10 C px 0.9 0.3 0.7 0.7 0.2 1.3 10 C py 1.0 0.1 0.5 0.3 2.2 0.2 10 C dz2 1.4 0.7 0.0 2.3 2.8 1.7 10 C dxz 0.0 0.4 0.1 0.0 0.6 0.0 10 C dyz 0.2 1.3 0.3 0.3 2.0 0.3 10 C dx2y2 1.2 0.1 6.6 0.5 4.7 1.3 10 C dxy 5.3 3.0 0.1 0.3 0.7 0.0 11 C pz 0.1 0.2 0.1 0.1 0.0 0.2 11 C px 0.0 0.0 0.2 0.0 0.1 0.1 11 C py 0.1 0.0 0.5 0.1 2.3 0.0 11 C dz2 0.1 0.0 0.4 0.2 2.7 0.0 11 C dxz 0.1 0.0 0.1 0.2 0.1 0.3 11 C dyz 0.0 0.0 0.0 0.3 0.6 0.1 11 C dx2y2 0.0 0.2 0.9 0.3 2.9 0.0 11 C dxy 0.1 0.0 0.9 0.0 2.1 0.4 12 C s 0.6 0.2 0.4 0.5 0.6 0.2 12 C pz 0.0 0.0 0.1 0.2 0.1 0.1 12 C px 0.0 0.0 0.1 0.0 0.0 0.0 12 C py 0.6 0.4 0.2 0.0 0.0 0.0 12 C dz2 0.0 0.3 0.2 0.5 0.2 0.7 12 C dxz 0.2 0.9 0.3 0.5 3.0 0.0 12 C dyz 0.1 0.0 1.8 0.3 2.8 0.4 12 C dx2y2 0.0 0.0 0.1 0.5 0.1 0.1 12 C dxy 0.1 0.0 0.0 0.0 0.5 0.1 13 O s 0.5 0.0 2.1 1.5 0.5 0.4 13 O pz 0.0 0.0 0.1 0.0 0.1 0.0 13 O px 0.0 0.1 0.0 0.0 0.1 0.0 13 O dz2 0.3 0.0 1.0 0.0 0.1 0.0 13 O dxz 0.1 0.1 0.1 0.0 0.7 0.0 13 O dyz 0.0 0.0 0.0 0.2 0.2 0.1 13 O dx2y2 0.1 0.0 0.0 0.2 0.2 0.1 13 O dxy 0.0 0.2 0.0 0.0 0.1 0.0 14 O s 0.1 0.1 0.4 0.0 0.2 0.1 14 O px 0.2 0.2 0.0 0.0 0.2 0.0 14 O py 0.5 0.5 0.1 0.1 0.1 0.0 14 O dxz 0.1 0.0 0.0 0.0 0.1 0.0 14 O dyz 0.4 0.3 0.0 0.1 0.0 0.0 14 O dxy 0.0 0.0 0.0 0.2 0.3 0.0 15 H pz 0.0 0.2 0.0 0.1 0.1 0.1 15 H px 0.2 0.0 0.8 1.0 0.5 1.7 15 H py 0.0 0.3 0.0 0.1 0.2 0.0 16 H s 0.0 0.0 0.0 0.2 0.1 0.0 16 H pz 0.0 0.1 0.1 0.2 0.2 0.0 16 H px 0.2 1.5 0.0 0.1 0.1 0.6 16 H py 0.1 0.1 0.0 0.5 0.1 0.2 17 H s 0.0 0.0 0.0 0.2 0.0 0.1 17 H pz 0.1 0.4 0.3 0.2 0.4 0.1 17 H px 2.0 0.0 0.0 0.3 1.5 0.8 18 H s 0.0 0.1 0.0 0.1 0.0 0.0 18 H pz 0.1 0.0 0.0 0.2 0.1 0.0 18 H px 0.0 0.1 0.3 0.0 0.0 0.3 18 H py 0.1 0.3 0.3 0.5 0.0 0.2 19 H pz 0.0 0.2 0.6 2.7 2.2 0.2 19 H px 0.0 0.2 0.0 0.0 0.3 0.0 19 H py 0.1 0.5 0.2 0.0 0.1 0.0 20 H pz 0.9 0.4 0.1 0.4 0.0 0.0 20 H px 1.3 0.9 0.0 0.1 0.2 0.0 20 H py 0.0 0.0 0.1 0.4 0.0 0.2 21 H pz 0.4 1.8 0.3 0.4 0.5 0.0 21 H px 0.0 0.1 0.1 0.1 0.3 0.0 21 H py 0.4 0.8 0.1 0.2 0.2 0.5 22 H s 0.0 0.0 0.1 0.1 0.0 0.0 22 H pz 0.0 0.1 0.1 0.2 0.3 0.1 22 H px 0.0 0.7 0.5 0.2 0.1 0.0 22 H py 0.9 3.7 0.1 0.5 0.0 0.3 23 H s 0.1 0.2 0.1 0.0 0.0 0.0 23 H pz 0.1 0.6 0.2 0.2 0.2 0.0 23 H px 0.7 0.5 0.6 0.2 0.4 1.0 23 H py 0.2 1.1 0.5 3.2 0.2 1.7 24 H s 0.0 0.2 0.2 0.1 0.0 0.0 24 H pz 0.0 3.1 2.0 0.3 0.0 0.0 24 H px 1.0 3.0 0.1 0.0 0.0 0.3 24 H py 4.9 1.5 0.1 0.3 0.1 0.0 25 H s 0.0 0.1 0.3 0.2 0.1 0.7 25 H pz 3.2 1.5 0.9 2.1 0.0 3.1 25 H px 1.0 1.2 0.8 0.8 0.2 0.4 25 H py 3.6 0.8 1.4 0.2 1.1 0.0 26 H s 0.1 0.0 0.3 0.1 0.0 0.0 26 H pz 0.3 0.4 3.0 0.9 0.7 0.7 26 H px 0.3 0.5 0.1 0.2 0.0 0.0 26 H py 4.4 1.4 1.2 0.1 1.4 0.0 27 H s 0.0 0.0 0.3 0.0 0.2 0.7 27 H pz 1.4 0.8 4.2 0.3 0.0 2.9 27 H px 0.0 0.6 0.0 0.4 0.5 0.5 27 H py 2.1 0.0 0.5 2.2 4.2 0.4 28 H s 0.0 0.0 0.2 0.0 0.0 0.0 28 H pz 1.4 0.2 1.3 0.1 0.1 0.0 28 H px 1.9 0.2 0.0 0.2 0.0 0.7 28 H py 1.4 0.5 0.3 0.0 0.3 0.2 29 H s 0.0 0.0 0.0 0.0 0.2 0.0 29 H pz 0.3 0.4 0.3 0.0 0.2 0.1 29 H px 1.2 0.1 0.1 0.0 0.1 0.0 29 H py 0.0 0.6 0.4 0.4 3.7 0.0 30 H pz 0.1 0.4 0.0 0.3 0.0 0.5 30 H px 0.0 0.0 0.1 0.1 0.1 0.0 30 H py 5.4 1.0 0.0 0.1 1.5 0.1 31 H pz 0.6 0.5 0.2 0.1 0.0 0.1 31 H px 0.0 0.2 0.1 0.1 0.0 0.0 31 H py 1.6 1.5 0.7 0.0 2.2 0.1 32 H pz 1.3 0.6 0.0 0.7 0.2 0.3 32 H px 0.3 0.0 0.0 0.0 0.4 0.1 32 H py 1.7 1.1 0.3 1.2 1.2 0.3 198 199 200 201 202 203 1.74382 1.76090 1.76631 1.78280 1.78649 1.79676 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.0 0.0 0.0 0.0 0.0 0 C pz 0.0 0.1 0.1 2.7 0.9 0.4 0 C px 1.5 1.3 0.6 0.1 0.3 0.0 0 C py 0.0 0.1 0.1 1.5 0.1 0.5 0 C dz2 0.6 1.0 0.3 0.0 0.0 0.0 0 C dxz 0.3 0.4 0.6 0.2 0.1 0.1 0 C dyz 0.0 0.0 0.0 4.8 1.2 0.7 0 C dx2y2 1.9 2.6 1.3 0.2 0.4 0.4 0 C dxy 0.0 0.5 0.9 0.0 0.4 0.1 1 C s 0.0 0.1 0.0 0.2 0.1 0.2 1 C pz 0.3 0.4 0.3 0.3 0.3 0.3 1 C px 1.0 1.3 1.4 0.2 0.1 0.1 1 C py 0.3 0.2 0.6 1.6 0.1 0.2 1 C dz2 0.8 0.9 0.7 0.0 0.1 0.0 1 C dxz 0.0 0.0 0.5 0.0 0.0 0.0 1 C dyz 0.0 0.1 0.0 0.2 0.0 0.0 1 C dx2y2 1.1 3.5 2.4 0.0 0.7 0.5 1 C dxy 0.9 0.5 0.8 0.5 0.1 0.0 2 C pz 0.7 0.3 0.3 0.5 0.1 0.1 2 C px 0.0 0.1 0.7 0.7 0.0 0.5 2 C py 0.0 0.1 0.7 0.4 0.1 0.8 2 C dz2 0.7 0.3 0.1 0.0 0.0 0.2 2 C dxz 0.0 0.5 2.7 0.1 0.0 0.1 2 C dyz 0.5 0.2 0.0 0.2 0.1 0.2 2 C dx2y2 0.0 0.0 0.9 0.2 0.0 0.0 2 C dxy 0.4 0.0 0.3 2.0 0.1 0.8 3 C s 0.0 0.4 0.2 0.2 0.1 0.0 3 C pz 0.4 0.0 0.0 1.1 0.6 0.0 3 C px 0.6 0.2 0.1 0.4 0.1 0.5 3 C py 1.1 0.7 0.2 0.2 0.0 0.1 3 C dz2 0.7 1.1 0.1 0.0 0.0 0.8 3 C dxz 1.4 0.0 0.1 0.4 0.0 0.1 3 C dyz 0.1 0.2 0.0 0.0 0.3 0.1 3 C dx2y2 0.0 0.2 0.0 2.1 0.1 2.9 3 C dxy 1.8 0.4 1.4 0.0 0.5 0.4 4 C s 0.1 0.3 0.7 0.5 0.0 1.6 4 C pz 1.9 0.1 0.2 0.3 0.0 0.1 4 C px 0.1 0.1 0.2 0.5 0.0 0.4 4 C py 1.3 0.0 0.3 0.0 0.0 0.0 4 C dz2 0.7 4.3 0.0 0.9 3.7 0.2 4 C dxz 0.3 0.3 0.0 0.4 0.1 0.0 4 C dyz 0.1 2.8 0.7 1.0 1.0 0.1 4 C dx2y2 0.1 0.0 1.3 1.5 0.5 7.9 4 C dxy 0.3 0.0 0.5 0.5 0.0 0.0 5 C s 0.0 0.5 1.5 0.4 0.2 0.2 5 C pz 0.8 0.6 0.2 0.0 0.1 0.3 5 C px 0.0 0.0 0.4 0.5 0.2 1.5 5 C py 1.2 0.1 0.1 0.0 0.4 0.1 5 C dz2 1.0 0.1 0.0 1.6 1.3 2.3 5 C dxz 1.2 0.7 0.6 1.1 0.1 0.3 5 C dyz 0.8 0.6 5.1 2.6 0.1 3.1 5 C dx2y2 0.1 1.8 5.2 0.1 0.5 0.2 5 C dxy 0.1 1.1 0.1 1.4 1.4 0.0 6 C s 0.0 0.7 0.9 0.2 0.0 0.2 6 C pz 0.1 0.0 0.0 0.0 0.3 0.3 6 C px 0.1 0.1 0.6 0.2 1.0 1.5 6 C py 0.4 0.3 0.1 0.0 0.3 0.5 6 C dz2 1.2 0.2 0.4 0.1 0.2 1.6 6 C dxz 3.1 0.1 0.6 1.7 0.8 0.2 6 C dyz 0.0 4.9 1.4 0.3 1.2 0.3 6 C dx2y2 0.2 2.9 3.4 0.0 0.5 0.3 6 C dxy 1.9 0.3 0.4 0.1 0.4 0.5 7 C s 0.3 3.3 0.1 0.1 0.1 0.4 7 C pz 0.2 0.1 0.0 0.2 0.2 0.1 7 C px 0.1 0.6 0.0 0.0 0.0 0.1 7 C py 0.4 0.2 0.0 0.0 0.2 0.0 7 C dz2 0.3 0.0 1.2 0.8 2.2 0.0 7 C dxz 0.0 0.1 0.0 0.5 0.5 0.1 7 C dyz 1.4 5.4 0.6 0.1 1.3 2.0 7 C dx2y2 0.0 4.3 0.1 0.0 0.2 0.5 7 C dxy 1.7 0.8 1.2 0.0 0.2 0.0 8 C s 0.1 0.6 0.7 0.2 0.2 0.5 8 C pz 0.0 0.0 0.0 0.2 0.2 0.0 8 C px 0.1 0.3 0.9 0.2 0.3 0.1 8 C py 0.2 0.0 0.1 0.2 0.6 0.2 8 C dz2 1.0 0.0 0.2 0.1 1.6 0.0 8 C dxz 0.7 0.5 0.7 1.0 0.0 2.3 8 C dyz 1.0 1.0 0.5 0.4 1.6 1.6 8 C dx2y2 0.2 3.1 4.3 0.2 0.1 0.2 8 C dxy 0.8 0.2 0.1 1.5 2.6 0.0 9 C s 0.1 0.4 0.4 0.2 0.3 0.1 9 C pz 0.2 0.3 0.2 0.0 0.5 0.2 9 C px 0.3 0.1 1.3 0.0 0.3 0.2 9 C py 0.1 0.1 0.4 0.5 0.5 0.1 9 C dz2 1.2 0.1 0.2 0.0 0.4 0.0 9 C dxz 1.4 1.6 0.0 0.4 1.3 0.2 9 C dyz 1.0 0.6 0.3 0.0 1.6 0.0 9 C dx2y2 0.0 2.7 4.5 0.2 0.0 0.2 9 C dxy 2.0 0.5 0.0 0.0 0.1 0.2 10 C s 0.1 0.6 0.2 0.0 0.0 0.3 10 C pz 0.1 0.5 0.0 0.0 0.5 0.1 10 C px 0.1 0.9 0.1 0.2 0.1 0.3 10 C py 0.3 0.1 0.0 0.1 0.7 0.5 10 C dz2 0.7 1.6 0.1 0.0 1.7 1.0 10 C dxz 0.4 0.1 0.0 0.0 1.6 0.2 10 C dyz 1.1 0.3 0.0 0.5 2.0 0.3 10 C dx2y2 0.3 3.7 1.5 0.3 0.2 0.1 10 C dxy 1.3 0.0 0.3 0.2 0.0 0.4 11 C pz 0.0 0.5 0.0 0.1 0.3 0.0 11 C px 0.1 0.1 0.2 0.0 0.5 0.0 11 C py 0.4 0.1 0.1 0.1 1.0 0.8 11 C dz2 0.2 0.1 0.1 0.0 2.8 1.1 11 C dxz 0.0 0.7 0.1 0.1 0.1 0.0 11 C dyz 0.4 0.2 0.0 0.1 0.4 0.1 11 C dx2y2 0.4 0.2 0.0 0.2 0.1 0.6 11 C dxy 0.0 0.7 0.9 0.1 0.1 0.2 12 C s 0.4 0.6 0.0 0.0 0.6 0.2 12 C pz 0.3 0.1 0.0 0.0 0.8 0.2 12 C px 0.0 0.1 0.0 0.0 0.2 0.2 12 C py 0.2 0.1 0.0 0.1 0.5 0.2 12 C dz2 0.2 0.2 1.0 0.3 0.4 0.2 12 C dxz 0.5 0.6 0.8 0.3 2.3 1.4 12 C dyz 1.0 0.2 0.2 0.3 1.8 0.2 12 C dx2y2 0.8 1.2 0.1 0.0 0.0 0.2 12 C dxy 0.1 0.1 0.1 0.2 0.0 0.0 13 O s 0.0 0.3 0.1 0.0 0.3 0.0 13 O pz 0.0 0.0 0.0 0.0 0.3 0.1 13 O px 0.0 0.1 0.1 0.0 0.2 0.1 13 O dxz 0.0 0.0 0.2 0.0 0.2 0.3 13 O dyz 0.0 0.0 0.0 0.0 0.1 0.0 13 O dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 13 O dxy 0.0 0.0 0.2 0.0 0.1 0.0 14 O s 0.7 0.3 0.1 0.0 0.0 0.1 14 O py 0.2 0.0 0.0 0.0 0.1 0.2 14 O dz2 0.1 0.0 0.0 0.0 0.1 0.0 14 O dyz 0.3 0.0 0.0 0.0 0.2 0.3 14 O dxy 0.2 0.2 0.0 0.0 0.0 0.0 15 H s 0.1 0.1 0.0 0.9 0.4 0.2 15 H pz 0.0 0.0 0.0 5.0 1.5 1.3 15 H px 0.6 2.3 2.3 0.3 0.3 0.5 15 H py 0.3 0.0 0.0 2.5 0.4 0.8 16 H s 0.0 0.0 0.0 0.4 0.2 0.0 16 H pz 0.0 0.1 0.1 5.2 1.2 0.3 16 H px 1.6 1.5 0.2 1.1 0.8 0.1 16 H py 0.1 0.0 0.4 1.2 0.1 0.9 17 H s 0.0 0.0 0.0 0.1 0.0 0.1 17 H pz 0.0 0.0 0.0 4.8 1.2 0.5 17 H px 5.8 0.5 0.0 0.3 0.2 0.4 17 H py 0.0 0.1 0.1 1.1 0.3 2.0 18 H s 0.0 0.0 0.0 0.6 0.2 0.0 18 H pz 0.4 0.0 0.0 0.1 0.0 0.6 18 H px 0.1 0.0 0.0 0.6 0.2 0.0 18 H py 0.0 0.2 0.3 0.6 0.2 2.1 19 H s 0.1 0.0 0.1 0.5 0.0 0.3 19 H pz 1.9 1.1 0.5 0.2 0.0 0.2 19 H px 0.0 0.0 0.5 2.0 0.0 2.3 19 H py 0.5 0.4 1.7 0.5 0.3 2.5 20 H s 0.0 0.0 0.4 0.1 0.0 0.1 20 H pz 0.7 0.0 0.4 0.5 0.0 0.5 20 H px 0.0 0.0 0.8 0.9 0.0 0.5 20 H py 0.0 0.1 0.6 0.6 0.2 1.4 21 H s 0.0 0.0 0.2 0.1 0.0 0.1 21 H pz 0.4 0.4 0.2 2.3 0.0 0.1 21 H px 0.0 0.0 0.3 1.2 0.0 0.8 21 H py 0.2 0.3 1.3 0.9 0.2 0.9 22 H s 0.1 0.0 0.0 0.2 0.1 0.0 22 H pz 0.0 0.1 0.0 0.7 0.6 0.0 22 H px 0.3 0.4 1.4 1.0 0.5 0.4 22 H py 0.1 0.0 0.7 0.9 0.6 0.4 23 H s 0.0 0.0 0.1 0.1 0.0 0.1 23 H pz 1.7 0.2 0.1 0.9 1.2 0.2 23 H px 0.3 0.0 0.4 0.3 0.2 0.0 23 H py 3.9 0.5 0.1 0.9 1.2 1.2 24 H s 0.1 0.1 0.3 0.5 0.3 0.5 24 H pz 3.8 0.4 3.4 1.1 1.3 0.0 24 H px 0.1 0.3 0.0 3.0 0.6 6.4 24 H py 3.7 0.0 0.0 0.5 0.8 0.8 25 H s 0.0 0.1 0.0 0.1 0.1 0.0 25 H pz 0.1 0.5 0.6 0.3 0.2 0.0 25 H px 0.2 0.5 0.7 0.6 2.4 2.9 25 H py 1.8 1.0 1.2 0.2 0.8 1.1 26 H s 0.0 0.0 0.1 0.2 0.6 0.4 26 H pz 0.3 0.0 0.2 2.5 2.4 1.0 26 H px 0.1 0.3 1.3 0.0 1.2 0.0 26 H py 0.1 0.3 0.1 0.1 1.0 2.3 27 H s 0.0 0.1 0.0 0.1 0.2 0.0 27 H pz 1.2 0.7 0.5 0.1 0.0 1.8 27 H px 0.4 0.1 3.7 0.3 1.5 0.7 27 H py 0.4 0.0 2.1 2.0 2.6 0.1 28 H pz 0.1 0.0 0.1 0.2 0.9 0.9 28 H px 0.1 1.7 0.3 0.0 0.0 0.0 28 H py 0.9 0.2 1.0 0.0 0.2 0.3 29 H s 0.0 0.0 0.0 0.0 0.5 0.1 29 H pz 0.0 0.6 0.0 0.0 1.4 0.0 29 H px 0.4 0.1 0.0 0.1 1.1 0.0 29 H py 0.6 0.0 0.8 0.3 0.8 1.9 30 H s 0.0 0.0 0.0 0.0 0.2 0.0 30 H pz 0.1 0.6 0.0 0.2 1.5 0.0 30 H px 0.0 0.1 0.0 0.0 0.6 0.0 30 H py 4.5 0.0 0.2 0.1 2.2 0.4 31 H pz 0.0 0.3 0.2 0.1 0.8 0.0 31 H px 0.1 0.1 0.3 0.0 1.0 0.0 31 H py 0.1 0.6 0.5 0.0 0.9 0.3 32 H pz 0.3 0.0 0.2 0.0 0.0 0.4 32 H px 0.0 0.1 0.0 0.0 0.0 0.0 32 H py 0.2 0.0 0.1 0.0 0.1 0.5 204 205 206 207 208 209 1.80620 1.81659 1.82273 1.82420 1.82687 1.83370 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.4 0.5 0.0 1.5 3.6 0.1 0 C px 0.0 0.1 0.3 0.3 0.1 0.0 0 C py 1.1 4.2 1.0 0.0 0.4 0.2 0 C dz2 0.0 2.6 1.0 0.6 1.7 0.3 0 C dxz 0.0 0.1 0.1 0.6 0.0 0.1 0 C dyz 1.2 0.5 0.5 0.6 1.1 0.0 0 C dx2y2 0.3 0.5 0.0 0.7 0.2 0.0 0 C dxy 0.0 0.2 0.5 0.0 0.3 0.0 1 C s 0.0 0.0 0.0 0.2 0.1 0.1 1 C pz 0.2 0.6 0.0 0.1 0.1 0.3 1 C px 0.1 0.0 0.3 0.7 0.2 0.0 1 C py 0.3 0.8 0.4 0.1 0.1 0.3 1 C dxz 0.0 0.0 0.0 0.2 0.0 0.1 1 C dyz 0.1 0.4 0.3 0.0 0.1 0.1 1 C dx2y2 0.2 0.0 0.2 1.8 0.4 0.1 1 C dxy 0.0 0.0 0.4 0.1 0.4 0.2 2 C s 0.0 0.2 0.0 0.1 0.2 0.1 2 C pz 0.0 0.3 0.0 1.0 1.6 0.1 2 C px 0.1 1.4 0.7 1.0 3.4 1.1 2 C py 0.0 0.2 1.1 0.4 0.6 0.7 2 C dz2 0.1 0.7 0.1 0.0 0.1 0.4 2 C dxz 0.2 0.6 0.0 0.0 0.1 0.0 2 C dyz 0.0 0.0 0.0 1.1 2.0 0.0 2 C dx2y2 0.0 0.2 1.3 0.3 1.4 0.2 2 C dxy 0.1 0.4 0.2 2.3 2.1 0.6 3 C s 0.1 0.3 0.0 0.3 0.0 0.0 3 C pz 0.0 0.1 0.0 0.2 0.5 0.2 3 C px 0.0 0.1 0.4 0.1 0.0 0.4 3 C py 0.0 0.8 0.5 0.5 0.1 0.0 3 C dz2 0.3 0.0 1.9 0.8 0.0 0.3 3 C dxz 0.1 0.2 0.2 1.4 0.1 0.2 3 C dyz 0.1 0.1 0.2 0.0 0.1 0.0 3 C dx2y2 0.0 0.2 0.2 0.0 0.1 0.0 3 C dxy 0.0 0.0 0.5 0.1 0.0 0.6 4 C s 0.1 0.1 0.3 0.7 0.1 0.0 4 C pz 0.1 0.0 0.1 0.4 0.0 0.2 4 C px 0.3 0.1 0.0 0.5 0.0 0.1 4 C dz2 1.3 0.0 0.4 0.0 0.2 0.0 4 C dxz 0.1 0.0 0.8 0.2 0.7 0.1 4 C dyz 1.1 0.2 0.1 1.9 1.1 0.1 4 C dx2y2 0.0 0.3 0.4 0.6 0.0 0.0 4 C dxy 0.0 0.6 1.6 0.0 0.2 0.0 5 C s 0.1 0.1 0.0 0.2 0.0 0.4 5 C pz 0.0 0.1 0.6 0.0 0.1 0.0 5 C px 0.0 0.4 0.6 0.0 0.0 0.2 5 C py 0.3 0.1 0.3 0.2 0.2 0.0 5 C dz2 0.0 0.4 0.0 0.0 0.0 0.1 5 C dxz 0.7 0.1 0.1 0.0 0.1 0.0 5 C dyz 0.1 0.1 0.0 0.2 0.3 0.1 5 C dx2y2 0.0 0.0 0.3 0.2 0.1 0.6 5 C dxy 0.0 0.2 0.0 0.1 0.1 0.3 6 C s 0.1 0.0 0.4 0.0 0.1 0.6 6 C pz 0.1 0.0 1.0 0.0 0.1 0.4 6 C px 0.0 0.1 0.0 0.0 0.0 0.5 6 C py 0.0 0.2 0.1 0.0 0.1 0.1 6 C dz2 0.2 0.0 0.1 0.1 0.1 0.6 6 C dxz 0.1 0.2 0.6 0.0 0.1 0.5 6 C dyz 0.0 0.1 0.6 0.2 0.3 1.0 6 C dx2y2 0.7 0.1 0.1 0.0 0.0 0.0 6 C dxy 1.4 0.0 1.9 0.7 0.5 0.3 7 C s 0.0 0.2 0.5 0.3 0.2 0.3 7 C pz 0.2 0.1 0.6 0.2 0.0 1.6 7 C px 0.1 0.0 0.0 0.2 0.1 0.0 7 C dz2 1.2 0.0 1.2 0.2 0.6 0.1 7 C dxz 0.3 0.3 0.6 0.0 0.1 4.0 7 C dyz 0.2 0.4 0.9 0.6 0.0 0.3 7 C dx2y2 0.7 0.0 0.0 1.6 1.8 0.0 7 C dxy 0.2 0.7 0.2 0.1 0.1 1.8 8 C s 0.1 0.0 0.4 0.3 0.1 0.7 8 C pz 0.1 0.3 0.1 0.0 0.0 0.2 8 C px 0.4 0.7 0.4 0.7 0.4 0.3 8 C py 0.5 0.0 0.0 0.0 0.0 0.9 8 C dz2 0.3 0.1 0.1 0.6 0.1 0.4 8 C dxz 0.5 0.3 0.1 0.1 0.0 0.0 8 C dyz 0.8 0.1 0.2 2.0 0.5 0.9 8 C dx2y2 0.0 0.1 0.0 0.1 0.1 0.4 8 C dxy 0.1 0.0 0.3 0.0 0.2 0.7 9 C s 0.4 0.2 0.0 0.4 0.1 0.1 9 C pz 0.0 0.1 0.1 0.3 0.1 0.1 9 C px 0.0 0.0 0.3 0.7 0.4 0.0 9 C py 0.3 0.0 0.1 0.1 0.2 0.1 9 C dz2 0.3 0.3 0.2 0.9 0.5 0.1 9 C dxz 0.4 0.0 0.0 0.0 0.1 0.0 9 C dyz 0.2 0.0 0.6 2.2 0.3 0.0 9 C dx2y2 0.0 0.0 0.1 0.2 0.2 0.4 9 C dxy 1.0 0.1 0.3 0.0 0.1 2.1 10 C s 0.0 0.1 0.3 0.1 0.0 0.1 10 C pz 2.0 0.1 1.2 0.2 0.2 0.2 10 C px 0.5 0.0 0.4 0.1 0.1 0.3 10 C py 0.3 0.2 0.3 0.1 0.1 0.4 10 C dz2 0.2 0.0 0.1 0.2 0.3 0.0 10 C dxz 0.1 0.1 1.8 0.1 0.1 5.4 10 C dyz 0.5 0.2 0.0 0.5 0.2 0.2 10 C dx2y2 0.1 0.9 0.1 0.3 0.0 0.0 10 C dxy 1.3 0.0 1.2 0.4 0.1 1.1 11 C pz 6.2 0.5 0.5 2.9 0.6 0.2 11 C px 0.8 2.2 3.2 0.9 1.0 2.2 11 C py 0.1 0.0 0.0 0.0 0.0 0.8 11 C dz2 1.2 0.4 1.0 0.0 0.0 1.8 11 C dxz 4.0 0.2 1.6 3.6 1.0 0.1 11 C dyz 0.0 0.0 0.3 0.3 0.0 0.5 11 C dx2y2 2.7 0.5 2.0 0.5 0.3 0.3 11 C dxy 0.1 1.4 0.4 0.0 0.2 0.3 12 C s 0.3 0.1 0.3 0.6 0.4 0.0 12 C px 0.1 0.0 0.0 0.1 0.2 0.1 12 C py 0.2 0.0 0.0 0.1 0.1 0.2 12 C dz2 1.3 0.5 0.1 0.2 0.0 0.1 12 C dxz 0.8 0.3 0.4 0.3 1.1 3.3 12 C dyz 2.5 0.0 0.1 0.1 0.0 0.2 12 C dx2y2 0.4 0.8 0.2 0.1 0.0 0.7 12 C dxy 1.5 0.3 0.3 1.7 1.5 1.7 13 O s 0.0 0.4 0.9 1.1 0.3 0.1 13 O pz 0.0 0.1 0.0 0.1 0.0 0.1 13 O px 0.0 0.0 0.0 0.0 0.0 0.1 13 O py 0.1 0.0 0.0 0.1 0.0 0.0 13 O dz2 0.3 0.1 0.0 0.3 0.0 0.2 13 O dxz 0.0 0.3 0.0 0.1 0.0 0.2 13 O dyz 0.0 0.0 0.1 0.0 0.0 0.1 13 O dx2y2 0.1 0.1 0.1 0.1 0.0 0.0 13 O dxy 0.1 0.1 0.1 0.0 0.0 0.3 14 O s 0.1 0.0 0.1 0.0 0.0 0.2 14 O pz 0.0 0.0 0.0 0.0 0.0 0.2 14 O py 0.1 0.0 0.1 0.0 0.0 0.0 14 O dz2 0.1 0.0 0.0 0.0 0.0 0.0 14 O dxz 0.2 0.0 0.0 0.1 0.1 0.1 14 O dx2y2 0.2 0.1 0.0 0.1 0.1 0.0 14 O dxy 0.2 0.0 0.0 0.0 0.1 0.2 15 H s 0.2 0.2 0.3 0.1 0.3 0.0 15 H pz 0.4 1.2 0.1 1.6 3.7 0.4 15 H px 0.3 0.0 0.8 1.2 0.1 0.3 15 H py 1.3 6.4 1.6 0.0 0.1 0.6 16 H s 0.0 0.4 0.0 0.2 0.6 0.0 16 H pz 0.4 0.7 0.0 1.6 5.0 0.1 16 H px 0.0 0.1 0.4 0.4 1.5 0.0 16 H py 1.6 6.8 1.8 0.0 1.2 0.1 17 H s 0.1 0.7 0.2 0.0 0.2 0.0 17 H pz 0.2 1.9 0.1 2.1 4.1 0.3 17 H px 0.1 2.3 1.1 0.5 0.1 0.0 17 H py 1.6 5.0 2.0 0.3 0.3 0.1 18 H pz 0.0 1.0 0.1 0.0 0.2 1.1 18 H px 0.1 0.4 0.2 0.0 0.0 0.0 18 H py 0.1 2.1 0.3 0.1 0.1 3.0 19 H s 0.0 0.0 0.0 0.6 1.3 0.2 19 H pz 0.1 1.2 0.0 1.9 1.8 0.5 19 H px 0.2 3.0 1.0 0.7 4.0 2.5 19 H py 0.0 0.6 1.4 0.8 1.3 1.8 20 H s 0.0 0.0 0.4 0.0 0.0 0.0 20 H pz 0.0 0.3 0.6 2.4 2.5 0.1 20 H px 0.0 2.9 2.8 0.0 3.3 1.8 20 H py 0.0 0.7 1.9 0.8 0.7 1.2 21 H s 0.0 0.2 0.3 0.1 0.5 0.2 21 H pz 0.0 0.0 0.5 1.4 5.3 0.0 21 H px 0.1 1.6 1.2 0.8 3.5 1.4 21 H py 0.0 0.0 3.8 1.4 0.1 0.6 22 H s 0.0 0.0 0.1 0.1 0.1 0.0 22 H pz 0.1 0.2 0.6 0.8 0.4 0.0 22 H px 0.1 0.1 0.6 0.2 0.1 0.8 22 H py 0.0 2.6 0.4 1.4 0.5 0.3 23 H s 0.0 0.1 0.1 0.0 0.1 0.0 23 H pz 0.0 0.1 0.0 0.1 0.8 0.0 23 H px 0.2 1.5 0.6 0.0 0.0 0.2 23 H py 0.0 0.6 0.2 0.1 0.0 0.6 24 H pz 0.0 0.0 0.8 0.0 0.0 0.0 24 H px 0.1 1.2 1.2 0.4 0.0 0.5 24 H py 1.6 0.2 1.5 0.3 1.7 0.4 25 H s 0.1 0.1 0.2 0.0 0.0 0.0 25 H pz 0.9 0.0 1.6 0.0 0.3 1.1 25 H px 0.0 0.0 0.1 0.0 0.2 2.4 25 H py 0.1 1.0 0.0 0.0 0.4 0.7 26 H s 0.3 0.0 0.0 0.2 0.1 0.1 26 H pz 0.2 0.7 0.1 0.0 0.1 0.1 26 H px 0.3 1.0 0.3 2.0 0.6 0.2 26 H py 3.7 0.0 0.2 0.7 0.4 4.9 27 H s 0.1 0.1 0.1 0.1 0.0 0.0 27 H pz 0.8 0.1 0.0 0.0 0.2 0.5 27 H px 0.7 0.0 1.3 3.5 1.2 0.0 27 H py 0.4 0.0 0.6 0.0 0.1 0.0 28 H s 0.3 0.0 0.1 0.1 0.0 0.2 28 H pz 0.5 0.6 1.7 0.2 0.2 0.0 28 H px 0.0 0.3 0.0 0.4 0.0 0.1 28 H py 0.2 1.3 0.0 0.0 0.3 3.6 29 H s 1.6 0.2 0.0 0.4 0.1 0.3 29 H pz 6.1 0.9 0.3 4.3 0.9 0.8 29 H px 2.5 3.0 3.3 1.7 2.3 2.9 29 H py 0.1 0.9 0.4 0.0 0.1 0.3 30 H s 0.3 0.3 0.8 0.2 0.2 0.2 30 H pz 10.1 0.5 0.5 3.6 0.9 0.0 30 H px 2.1 1.8 5.1 1.7 1.3 1.2 30 H py 0.1 1.2 0.0 0.0 0.2 5.6 31 H s 0.3 0.0 0.5 0.6 0.2 0.0 31 H pz 6.7 1.3 0.4 4.3 0.8 0.4 31 H px 0.2 3.2 4.4 2.1 1.8 3.5 31 H py 1.5 0.1 0.0 0.3 0.3 0.0 32 H pz 0.1 0.1 0.3 0.0 0.0 0.0 32 H py 0.3 0.0 0.6 0.0 0.0 0.4 210 211 212 213 214 215 1.83900 1.85654 1.85972 1.86853 1.86881 1.88813 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 0.2 0 C pz 0.3 0.3 1.0 0.5 0.7 0.7 0 C px 0.0 0.1 0.8 0.2 0.3 0.2 0 C py 2.0 0.2 0.3 0.8 0.0 0.6 0 C dz2 0.4 0.1 0.0 0.1 2.7 1.3 0 C dxz 0.1 0.2 0.0 1.2 2.0 2.9 0 C dyz 1.1 0.7 0.5 0.0 0.0 0.0 0 C dx2y2 0.6 0.0 4.8 1.1 0.7 1.4 0 C dxy 0.3 0.4 0.1 0.0 0.0 0.0 1 C s 0.0 0.0 0.8 0.1 0.2 0.6 1 C pz 0.0 0.2 1.5 0.9 2.7 2.4 1 C px 0.1 0.1 2.4 0.2 1.0 1.2 1 C py 0.8 0.1 0.3 0.1 0.8 0.2 1 C dz2 0.2 0.0 0.1 0.0 0.0 0.4 1 C dxz 0.1 0.5 0.1 0.5 5.1 1.1 1 C dyz 0.2 4.2 4.5 0.6 1.8 0.5 1 C dx2y2 0.0 0.2 1.1 0.0 0.4 0.3 1 C dxy 1.1 0.2 0.4 1.2 0.3 0.0 2 C s 0.0 0.0 0.0 0.2 0.1 0.9 2 C pz 0.1 0.0 0.7 0.2 0.3 1.5 2 C px 0.1 1.3 0.1 1.4 0.2 0.6 2 C py 0.4 2.8 0.0 3.8 0.4 0.4 2 C dz2 0.2 0.5 2.8 0.4 4.7 0.3 2 C dxz 0.2 0.0 0.0 0.6 0.1 0.1 2 C dyz 0.0 0.2 0.0 0.1 0.4 0.3 2 C dx2y2 0.2 5.0 0.0 2.4 0.1 0.2 2 C dxy 0.5 0.2 0.4 0.9 0.0 0.0 3 C s 0.2 0.0 0.2 0.2 0.0 0.0 3 C pz 2.1 0.5 3.0 2.1 1.0 1.0 3 C px 0.3 0.4 0.0 0.2 0.2 1.8 3 C py 0.3 0.4 0.0 0.0 1.0 0.0 3 C dz2 0.1 0.1 0.5 0.8 2.8 0.2 3 C dxz 0.1 2.3 2.5 0.8 1.2 0.0 3 C dyz 0.5 0.1 0.0 0.0 1.9 3.5 3 C dx2y2 0.5 0.6 1.2 0.0 0.6 0.6 3 C dxy 0.0 3.1 0.0 0.1 0.4 0.4 4 C s 0.4 0.4 0.1 0.2 0.3 1.1 4 C pz 0.2 0.9 1.3 0.1 0.3 0.3 4 C px 0.0 0.0 0.2 0.0 0.0 0.1 4 C py 0.1 0.6 0.0 0.1 0.0 0.1 4 C dz2 0.2 0.2 0.0 0.8 0.2 0.0 4 C dxz 0.1 0.9 0.0 0.8 1.1 1.8 4 C dyz 1.3 1.0 0.1 0.4 0.1 0.2 4 C dx2y2 0.0 0.2 0.2 0.1 0.1 0.5 4 C dxy 0.0 0.1 0.8 1.0 0.8 1.9 5 C s 0.1 0.2 0.3 0.5 0.3 0.1 5 C pz 0.2 0.1 0.1 0.3 0.2 0.0 5 C px 0.4 0.1 0.2 0.2 0.8 0.7 5 C py 0.0 0.2 0.0 0.1 0.1 0.3 5 C dz2 0.0 0.1 0.1 1.1 0.2 0.2 5 C dxz 0.2 0.7 0.3 0.5 0.3 0.2 5 C dyz 0.1 0.6 0.1 1.3 0.0 0.6 5 C dx2y2 0.1 0.1 0.6 0.7 0.3 0.1 5 C dxy 0.6 0.3 1.4 0.1 1.2 1.2 6 C s 0.1 0.4 0.2 0.0 0.3 0.4 6 C pz 0.4 0.1 0.0 0.1 0.2 0.0 6 C px 0.3 0.0 0.0 0.0 0.5 0.1 6 C py 0.5 0.4 0.2 0.1 0.2 0.1 6 C dz2 0.1 0.3 0.0 0.2 0.3 0.0 6 C dxz 0.3 0.2 0.2 0.2 0.1 0.6 6 C dyz 0.0 0.4 0.5 0.6 0.1 0.4 6 C dx2y2 0.1 0.2 0.2 0.2 0.4 0.9 6 C dxy 0.6 0.0 0.5 0.0 0.1 0.7 7 C s 0.1 0.0 0.1 0.4 0.3 0.0 7 C pz 0.1 0.0 0.1 0.0 0.1 0.2 7 C px 0.4 0.0 0.2 0.1 0.0 0.1 7 C py 0.1 0.1 0.1 0.0 0.0 0.0 7 C dz2 0.3 0.1 0.0 0.0 0.4 0.1 7 C dxz 0.0 0.2 0.3 0.4 0.1 0.4 7 C dyz 0.9 0.2 0.0 0.0 0.0 0.1 7 C dx2y2 0.1 0.1 0.2 0.0 0.4 0.1 7 C dxy 1.1 1.8 1.6 0.1 0.6 0.1 8 C s 0.3 0.2 0.0 0.1 0.0 0.1 8 C pz 0.2 0.0 0.0 0.4 0.1 0.0 8 C px 0.4 0.0 0.3 0.4 1.5 0.2 8 C py 0.0 0.1 0.2 0.0 0.0 0.1 8 C dz2 0.0 1.0 0.1 0.0 0.2 0.0 8 C dxz 0.3 0.7 0.0 0.1 0.0 1.4 8 C dx2y2 0.3 0.1 0.5 1.7 0.2 0.4 8 C dxy 0.2 0.2 0.3 0.2 1.2 0.7 9 C s 0.1 0.4 0.4 0.0 0.7 0.1 9 C pz 0.6 0.1 0.0 0.1 0.1 0.5 9 C px 0.5 0.5 0.2 0.3 0.1 0.0 9 C py 0.4 0.3 0.1 0.1 0.2 0.2 9 C dz2 0.2 0.0 0.2 0.9 0.1 0.1 9 C dxz 0.2 0.2 0.0 0.0 0.3 1.6 9 C dyz 0.7 1.4 0.1 0.2 0.3 0.5 9 C dx2y2 0.0 0.0 0.1 1.0 0.5 0.1 9 C dxy 0.4 1.5 0.8 0.2 0.1 0.7 10 C s 0.3 0.1 0.1 0.3 0.1 0.1 10 C pz 0.8 0.1 0.1 0.1 0.2 0.4 10 C px 1.2 0.2 0.0 0.2 0.2 0.1 10 C py 0.1 1.4 1.4 0.8 0.0 0.1 10 C dz2 0.1 0.1 0.1 0.3 0.2 0.1 10 C dxz 0.1 0.0 0.0 0.3 0.5 0.7 10 C dyz 0.8 0.4 0.0 0.2 0.1 0.1 10 C dx2y2 0.3 0.1 0.2 0.5 0.0 0.1 10 C dxy 0.7 0.2 1.2 0.9 0.0 0.0 11 C pz 0.3 0.1 0.1 0.0 0.0 0.0 11 C px 1.3 0.7 0.3 0.2 0.0 0.0 11 C py 0.5 0.2 0.1 0.1 0.1 0.0 11 C dz2 2.8 1.0 0.0 0.0 0.0 0.0 11 C dxz 0.7 0.3 0.0 0.0 0.0 0.1 11 C dyz 0.0 0.4 0.1 0.0 0.4 0.2 11 C dx2y2 0.9 0.0 1.0 1.2 0.0 0.0 11 C dxy 0.3 0.0 0.0 0.0 0.0 0.0 12 C s 0.1 0.1 0.1 0.2 0.3 0.1 12 C pz 0.1 1.0 0.9 0.6 0.0 0.2 12 C py 0.0 0.2 0.4 0.3 0.0 0.1 12 C dz2 2.5 0.1 0.2 0.0 0.0 0.3 12 C dxz 0.7 0.1 0.0 0.5 1.1 0.1 12 C dyz 0.4 0.3 0.6 0.6 0.0 0.0 12 C dx2y2 1.3 0.1 0.1 0.0 0.0 0.0 12 C dxy 0.2 0.1 0.0 1.3 1.9 0.0 13 O s 0.1 3.8 3.8 1.4 0.4 1.0 13 O pz 0.0 0.1 0.2 0.1 0.0 0.0 13 O px 0.1 0.0 0.0 0.0 0.0 0.0 13 O py 0.2 0.0 0.0 0.0 0.0 0.0 13 O dz2 0.0 0.4 0.5 0.3 0.0 0.0 13 O dxz 0.5 0.0 0.1 0.0 0.0 0.0 13 O dyz 0.0 0.2 0.1 0.0 0.0 0.1 13 O dx2y2 0.4 0.0 0.0 0.0 0.1 0.1 13 O dxy 0.1 0.0 0.0 0.0 0.0 0.0 14 O s 0.0 2.9 2.5 2.0 0.0 0.4 14 O py 0.0 0.6 0.4 0.2 0.0 0.1 14 O dxz 0.0 0.1 0.0 0.1 0.0 0.0 14 O dyz 0.0 0.3 0.4 0.3 0.0 0.1 14 O dx2y2 0.1 0.2 0.2 0.4 0.1 0.0 15 H s 0.3 0.1 0.1 0.0 0.1 0.0 15 H pz 0.9 0.2 1.0 0.2 1.3 0.5 15 H px 0.3 0.0 1.0 0.0 0.0 0.0 15 H py 2.4 0.2 0.3 2.0 0.1 0.2 16 H s 0.0 0.1 0.2 0.0 0.2 0.3 16 H pz 0.0 0.8 0.4 0.0 4.6 2.9 16 H px 0.0 0.0 0.3 0.4 0.2 0.4 16 H py 2.7 0.1 0.3 0.4 0.0 0.2 17 H s 0.4 0.0 0.1 0.2 0.0 0.2 17 H pz 0.3 0.3 0.4 0.1 0.4 0.0 17 H px 0.1 0.9 0.4 0.5 0.0 0.1 17 H py 4.7 0.0 1.4 0.9 0.0 2.3 18 H s 0.0 0.3 0.8 0.1 1.0 0.2 18 H pz 0.2 1.2 3.0 6.0 4.4 6.8 18 H px 1.1 0.2 3.1 0.2 0.6 1.3 18 H py 4.0 0.1 0.1 0.6 2.4 0.0 19 H s 0.1 0.1 0.0 0.1 0.0 0.0 19 H pz 0.3 0.1 0.5 0.4 0.0 4.5 19 H px 0.6 1.8 0.2 0.4 0.1 0.8 19 H py 0.8 3.2 0.3 3.9 0.6 0.7 20 H s 0.1 0.8 0.0 0.6 0.0 0.0 20 H pz 0.0 0.0 1.6 0.5 0.4 1.9 20 H px 0.1 1.1 0.8 1.2 0.1 1.1 20 H py 0.6 6.7 0.3 3.3 0.7 0.2 21 H s 0.0 0.7 0.0 0.4 0.0 0.1 21 H pz 0.1 0.0 0.0 0.3 0.0 1.2 21 H px 0.0 2.7 0.7 2.6 1.3 0.4 21 H py 0.2 1.3 0.1 2.8 0.4 0.4 22 H s 0.3 0.0 0.2 0.2 0.1 0.2 22 H pz 1.8 0.6 1.4 5.6 0.5 0.0 22 H px 0.7 1.7 1.0 0.5 3.6 0.6 22 H py 0.1 1.6 0.9 0.7 4.8 0.5 23 H s 0.2 0.1 0.1 0.2 0.2 0.0 23 H pz 5.7 0.0 3.8 1.8 0.0 0.4 23 H px 0.1 0.3 0.8 0.4 2.0 4.3 23 H py 0.5 0.3 2.6 0.1 0.3 0.9 24 H pz 0.4 0.6 0.0 0.1 0.1 0.0 24 H px 0.6 0.3 0.0 1.1 2.7 1.9 24 H py 0.0 0.5 0.1 0.1 1.1 4.0 25 H s 0.0 0.0 0.0 0.1 0.1 0.0 25 H pz 0.0 0.7 0.1 0.8 0.2 0.0 25 H px 0.1 0.3 0.0 0.3 0.3 0.1 25 H py 2.3 0.7 1.7 0.7 1.4 1.0 26 H pz 0.8 1.0 0.0 0.4 0.4 0.3 26 H px 0.6 0.0 0.4 0.1 2.8 0.8 26 H py 0.3 0.3 1.1 0.1 0.5 0.4 27 H s 0.0 0.1 0.0 0.3 0.0 0.0 27 H pz 0.4 0.0 0.0 0.3 0.2 1.7 27 H px 2.1 0.5 0.4 0.2 0.0 0.2 27 H py 1.2 0.0 0.0 0.0 1.3 2.0 28 H s 0.1 0.2 0.2 0.2 0.0 0.0 28 H pz 1.8 0.0 0.3 0.1 0.0 0.7 28 H px 1.0 0.1 0.4 0.1 0.1 0.8 28 H py 1.1 2.0 2.8 2.0 0.0 0.0 29 H pz 0.5 0.0 0.2 0.1 0.0 0.0 29 H px 0.6 0.5 0.1 0.0 0.2 0.0 29 H py 2.5 0.6 1.1 0.1 0.4 0.6 30 H s 0.5 0.2 0.0 0.0 0.0 0.0 30 H pz 0.4 0.1 0.0 0.0 0.0 0.0 30 H px 3.1 0.4 0.8 0.6 0.0 0.0 30 H py 0.0 0.1 0.1 0.1 0.6 0.0 31 H s 0.4 0.1 0.0 0.0 0.0 0.0 31 H pz 1.5 0.1 0.3 0.1 0.0 0.0 31 H px 0.8 0.9 0.1 0.2 0.0 0.1 31 H py 1.1 0.7 0.3 0.2 0.0 0.1 32 H pz 0.2 1.1 0.9 0.4 0.0 0.3 32 H px 0.0 0.1 0.1 0.1 0.0 0.0 32 H py 0.1 0.9 0.6 0.1 0.1 0.3 216 217 218 219 220 221 1.89793 1.90165 1.92063 1.93074 1.93894 1.94846 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.1 0.1 0.0 0.2 0.0 0 C pz 0.2 0.0 0.0 0.0 0.1 0.0 0 C px 0.2 0.4 0.1 0.0 0.3 0.0 0 C py 0.4 0.2 0.0 0.5 0.6 0.0 0 C dz2 0.8 0.0 0.4 0.0 0.0 0.1 0 C dxz 0.7 0.1 0.0 0.3 1.3 0.1 0 C dyz 0.0 0.0 0.0 0.2 0.7 0.0 0 C dx2y2 0.1 0.6 0.5 1.1 0.9 0.1 0 C dxy 2.5 1.4 0.0 3.8 4.3 0.0 1 C s 0.0 0.0 0.4 0.1 1.1 0.0 1 C pz 0.8 0.5 0.1 0.0 0.1 0.0 1 C px 0.6 0.3 0.5 0.7 1.1 0.1 1 C py 1.6 1.3 0.1 0.5 0.2 0.0 1 C dz2 0.2 0.0 0.0 0.1 0.1 0.0 1 C dxz 0.8 0.7 0.2 0.2 0.3 0.0 1 C dyz 0.0 0.1 0.4 0.0 0.0 0.0 1 C dx2y2 0.6 0.3 0.0 0.0 0.1 0.0 1 C dxy 0.6 1.0 0.1 0.6 0.6 0.0 2 C s 0.1 0.0 0.0 0.1 0.1 0.0 2 C pz 0.3 0.1 0.1 0.1 0.1 0.0 2 C px 0.3 0.1 0.4 0.0 0.0 0.0 2 C py 0.4 0.1 0.3 0.1 0.1 0.0 2 C dz2 0.1 0.0 0.0 0.0 0.1 0.0 2 C dxz 0.5 0.5 0.0 0.0 0.1 0.1 2 C dyz 2.1 0.0 0.2 0.3 0.2 0.0 2 C dx2y2 1.5 0.6 0.8 0.4 0.0 0.0 2 C dxy 0.0 0.1 0.0 0.0 0.1 0.0 3 C s 0.9 0.2 0.2 0.1 0.1 0.1 3 C pz 1.1 2.0 0.8 0.1 0.0 0.0 3 C px 0.2 0.2 0.3 0.1 0.3 0.3 3 C py 1.0 0.3 0.5 0.2 0.4 0.0 3 C dz2 0.0 0.8 0.4 0.0 0.0 0.5 3 C dxz 3.9 1.6 1.2 0.1 0.1 0.0 3 C dyz 0.1 0.0 0.8 0.0 0.2 0.0 3 C dx2y2 0.6 0.0 0.3 0.1 0.7 0.7 3 C dxy 0.3 0.4 0.0 0.0 0.1 0.4 4 C s 0.1 0.6 0.3 0.5 0.6 0.1 4 C pz 0.5 0.3 0.3 0.0 0.1 0.0 4 C py 0.3 0.0 0.1 0.0 0.1 0.0 4 C dz2 0.2 0.0 0.4 0.1 0.0 0.3 4 C dxz 0.6 2.9 0.6 0.6 0.7 0.0 4 C dyz 0.1 0.5 0.0 0.9 0.8 0.1 4 C dx2y2 0.2 1.1 0.5 0.1 0.6 0.7 4 C dxy 4.4 0.2 0.8 0.7 0.7 0.1 5 C s 1.0 0.3 0.3 0.2 0.4 0.4 5 C pz 0.1 0.7 0.1 0.4 0.2 0.0 5 C px 0.2 0.7 0.2 0.5 0.2 0.2 5 C py 0.2 0.0 0.0 0.1 0.0 0.0 5 C dz2 0.9 0.6 0.3 0.0 0.0 0.4 5 C dxz 0.8 1.2 0.0 0.9 0.1 1.0 5 C dyz 0.0 1.5 0.2 0.5 0.2 0.5 5 C dx2y2 0.3 0.1 0.4 0.0 0.4 0.7 5 C dxy 0.3 0.1 0.1 0.2 0.3 0.0 6 C s 0.2 0.6 0.7 0.4 0.3 0.1 6 C pz 0.1 0.0 0.0 0.3 0.3 0.1 6 C px 2.1 0.0 0.0 0.9 1.0 0.5 6 C py 0.2 0.0 0.0 0.4 0.0 0.1 6 C dz2 0.7 0.2 1.1 0.5 0.8 0.0 6 C dxz 0.1 0.5 0.1 0.0 0.1 0.8 6 C dyz 0.7 0.6 1.7 0.0 0.0 0.2 6 C dx2y2 0.2 0.3 0.9 0.7 0.3 0.3 6 C dxy 0.5 0.1 0.0 1.0 0.2 0.0 7 C s 0.2 1.3 0.1 0.9 0.3 0.7 7 C pz 0.1 0.1 0.6 0.4 0.7 0.6 7 C px 0.5 0.1 0.5 0.0 0.9 0.6 7 C py 0.0 0.0 0.1 0.2 0.1 0.1 7 C dz2 0.0 0.0 0.0 0.2 0.2 0.0 7 C dxz 0.0 1.6 0.4 0.3 1.1 0.4 7 C dyz 0.3 0.6 0.1 1.4 1.2 0.3 7 C dx2y2 0.0 2.1 0.1 0.3 1.2 0.7 7 C dxy 0.4 0.2 1.7 1.7 4.1 0.2 8 C s 0.0 0.3 0.3 0.1 1.5 0.2 8 C pz 0.0 0.5 0.2 0.6 0.4 0.2 8 C px 0.2 1.5 2.0 0.0 0.9 0.1 8 C py 0.1 0.1 0.2 0.1 0.1 0.0 8 C dz2 0.1 2.3 0.0 0.3 1.7 0.0 8 C dxz 0.2 0.1 2.1 0.6 0.3 0.3 8 C dyz 0.1 0.9 0.4 0.3 1.7 1.5 8 C dx2y2 0.5 0.2 0.2 0.0 1.1 0.0 8 C dxy 0.1 0.9 1.0 0.1 0.0 0.1 9 C s 1.0 1.0 0.6 0.2 0.1 0.0 9 C pz 0.2 0.1 0.0 0.2 0.2 0.0 9 C px 0.0 0.5 2.1 0.2 0.6 0.1 9 C py 0.6 0.0 0.1 0.3 0.2 0.0 9 C dz2 1.0 0.0 0.1 0.1 0.1 0.1 9 C dxz 0.0 0.0 0.6 0.2 0.1 0.0 9 C dyz 1.8 1.4 0.3 0.0 0.0 0.0 9 C dx2y2 0.4 0.9 0.1 0.2 0.1 0.1 9 C dxy 0.6 0.2 1.2 0.0 0.0 0.0 10 C s 1.1 0.1 1.8 0.5 0.0 0.6 10 C pz 0.1 1.9 0.1 1.9 0.7 2.0 10 C px 0.5 1.6 0.4 0.2 0.0 4.7 10 C py 0.0 0.5 1.7 1.1 0.1 0.2 10 C dz2 1.4 1.3 2.9 0.0 0.0 1.2 10 C dxz 0.0 0.9 0.8 1.1 2.1 1.1 10 C dyz 0.3 1.5 0.5 4.0 1.4 0.5 10 C dx2y2 0.5 0.2 0.1 0.2 0.2 2.2 10 C dxy 0.2 0.0 2.3 0.1 0.5 0.1 11 C s 0.1 0.1 0.4 0.1 0.0 0.2 11 C pz 0.0 0.1 0.0 0.7 0.2 0.4 11 C px 0.0 0.3 0.6 0.1 0.2 0.4 11 C py 0.5 0.5 1.0 1.2 0.1 1.7 11 C dz2 0.1 1.9 0.0 0.0 0.5 0.8 11 C dyz 0.2 0.8 0.0 10.5 2.9 2.4 11 C dx2y2 0.1 0.1 1.1 4.3 2.2 0.7 11 C dxy 0.4 0.0 0.6 0.1 0.7 4.6 12 C s 0.6 0.1 0.4 0.3 0.0 1.2 12 C pz 0.3 0.1 0.1 0.1 0.0 0.2 12 C px 0.1 0.0 0.0 0.1 0.1 0.2 12 C py 0.1 0.1 0.0 0.0 0.1 0.3 12 C dz2 0.0 1.9 0.0 0.6 0.0 0.1 12 C dxz 1.4 0.1 1.2 0.6 2.5 0.1 12 C dyz 0.6 0.4 0.1 0.9 0.0 1.6 12 C dx2y2 0.4 0.0 5.1 1.3 0.2 12.0 12 C dxy 1.7 0.2 1.1 0.0 0.0 1.5 13 O s 0.0 0.1 0.1 0.4 0.0 0.2 13 O pz 0.1 0.0 0.0 0.2 0.0 0.2 13 O px 0.0 0.0 0.0 0.0 0.1 0.2 13 O py 0.0 0.3 0.0 0.2 0.0 0.1 13 O dz2 0.0 0.0 0.2 0.0 0.0 0.0 13 O dxz 0.0 0.1 0.0 0.5 0.5 0.2 13 O dyz 0.0 0.1 0.1 0.0 0.1 0.2 13 O dx2y2 0.1 0.1 0.1 0.4 0.1 0.2 13 O dxy 0.0 0.0 0.1 0.1 0.3 0.0 14 O s 0.8 0.0 0.2 0.0 0.1 0.6 14 O pz 0.0 0.1 0.3 0.1 0.0 0.1 14 O py 0.1 0.1 0.4 0.1 0.0 1.1 14 O dyz 0.2 0.0 0.2 0.0 0.0 0.6 14 O dx2y2 0.3 0.1 0.4 0.0 0.1 1.3 14 O dxy 0.0 0.0 0.2 0.0 0.0 0.2 15 H s 0.0 0.1 0.0 0.1 0.2 0.0 15 H pz 0.1 0.6 0.0 0.3 0.2 0.0 15 H px 0.1 0.1 0.0 1.9 7.3 0.0 15 H py 0.1 0.2 0.0 0.0 0.0 0.0 16 H pz 1.9 0.0 0.1 0.1 0.0 0.0 16 H px 0.0 0.4 0.1 0.0 0.0 0.0 16 H py 0.0 0.1 0.0 0.3 0.6 0.0 17 H s 0.1 0.1 0.0 0.1 0.2 0.0 17 H pz 0.0 0.0 0.0 0.2 0.6 0.0 17 H px 0.8 1.2 0.0 1.0 0.3 0.1 17 H py 1.9 1.0 0.0 1.7 1.6 0.0 18 H s 0.0 0.2 0.0 0.1 0.2 0.0 18 H pz 0.7 0.0 0.0 0.3 0.2 0.0 18 H px 1.2 0.3 0.7 1.3 4.2 0.0 18 H py 2.5 4.5 0.0 0.7 0.3 0.1 19 H pz 0.0 0.2 0.6 0.0 0.4 0.0 19 H px 0.2 0.4 0.7 0.2 0.0 0.0 20 H pz 1.3 0.0 0.1 0.1 0.1 0.1 20 H px 0.1 0.0 0.2 0.2 0.1 0.0 20 H py 0.6 0.6 1.1 0.1 0.2 0.0 21 H s 0.0 0.0 0.1 0.0 0.0 0.0 21 H pz 0.4 0.1 0.0 0.0 0.4 0.0 21 H px 1.9 0.4 1.1 0.2 0.0 0.0 21 H py 0.1 0.0 0.0 0.1 0.1 0.0 22 H s 0.2 0.2 0.2 0.0 0.0 0.0 22 H pz 2.0 1.1 2.0 0.3 0.0 0.3 22 H px 0.1 0.1 0.9 0.0 0.0 0.1 22 H py 1.0 0.4 0.3 0.0 0.1 0.0 23 H s 0.5 0.4 0.1 0.0 0.0 0.0 23 H pz 0.8 3.9 0.3 0.1 0.0 0.2 23 H px 0.3 0.3 0.0 0.1 0.5 0.0 23 H py 3.2 0.1 1.7 0.2 0.9 0.0 24 H pz 0.6 0.8 0.4 0.9 0.1 1.0 24 H px 0.3 2.1 0.1 0.7 0.7 1.2 24 H py 1.4 0.3 0.0 0.4 0.0 0.0 25 H s 0.2 0.0 0.1 0.0 0.0 0.0 25 H pz 0.0 0.8 1.1 0.0 2.7 0.3 25 H px 7.1 0.2 0.1 1.4 3.3 1.2 25 H py 0.1 0.1 0.0 2.5 0.2 0.6 26 H s 0.0 0.2 0.5 0.0 0.2 0.1 26 H pz 0.5 0.1 0.0 0.6 0.7 0.3 26 H px 0.5 4.7 6.3 0.7 0.5 0.5 26 H py 0.0 0.3 0.6 0.2 0.3 1.1 27 H pz 0.7 0.1 0.7 0.0 0.6 0.1 27 H px 0.7 0.1 5.6 1.1 1.8 0.1 27 H py 1.2 1.5 0.0 0.5 0.5 0.0 28 H s 0.0 0.6 0.4 0.5 0.1 0.0 28 H pz 0.4 4.6 1.7 0.6 0.5 5.3 28 H px 0.2 2.4 1.1 0.0 1.4 11.2 28 H py 0.1 0.0 3.8 2.2 0.6 0.0 29 H s 0.0 0.0 0.1 0.8 0.3 0.0 29 H pz 0.1 0.1 0.0 2.2 1.1 0.2 29 H px 0.0 0.2 0.2 0.1 0.1 0.0 29 H py 0.3 1.1 3.2 1.0 2.4 1.7 30 H s 0.0 0.0 0.0 0.1 0.1 0.1 30 H pz 0.0 0.4 0.0 0.0 0.2 0.4 30 H px 0.1 0.2 1.5 1.6 2.0 2.0 30 H py 1.4 0.0 1.0 3.8 1.7 2.8 31 H s 0.1 0.1 0.0 0.2 0.0 0.2 31 H pz 0.0 0.7 0.0 0.4 0.0 4.8 31 H px 0.0 0.2 0.0 0.4 0.1 0.9 31 H py 1.8 0.9 2.0 6.1 0.4 0.3 32 H pz 0.1 0.1 0.0 0.0 0.0 0.1 32 H py 0.0 0.1 0.1 0.1 0.0 0.2 222 223 224 225 226 227 1.95824 1.97082 1.99141 2.00170 2.01508 2.02675 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.9 0.5 0.0 0.0 0.1 0.0 0 C pz 0.1 0.4 0.1 0.0 0.1 0.5 0 C px 3.4 0.1 0.0 0.0 0.0 0.1 0 C py 0.1 0.0 0.0 0.0 0.1 0.2 0 C dz2 0.0 2.7 0.0 0.0 0.0 0.5 0 C dxz 0.1 3.5 0.3 0.0 0.4 3.1 0 C dyz 0.1 1.0 0.1 0.0 0.0 0.2 0 C dx2y2 0.0 0.5 0.3 0.2 0.4 0.4 0 C dxy 0.1 0.2 0.3 0.2 0.5 0.5 1 C s 5.7 0.1 0.1 0.2 0.2 0.0 1 C pz 0.0 1.2 0.7 0.3 0.5 0.5 1 C px 2.0 3.2 0.1 0.1 0.2 0.0 1 C py 0.4 0.4 0.1 0.1 0.2 0.2 1 C dz2 0.6 0.2 0.3 0.1 0.3 0.0 1 C dxz 0.3 0.1 0.3 0.1 0.3 0.1 1 C dyz 1.0 0.0 0.3 0.4 0.7 0.0 1 C dx2y2 2.9 0.1 0.2 0.2 0.1 0.3 2 C s 0.2 0.3 0.0 0.0 0.0 0.1 2 C pz 0.4 0.3 0.3 0.3 0.3 0.0 2 C px 0.4 0.2 0.0 0.0 0.2 0.3 2 C py 0.1 0.9 0.2 0.3 0.0 0.8 2 C dz2 0.0 5.6 1.7 1.3 1.3 0.3 2 C dxz 3.6 1.5 0.3 0.1 0.6 1.5 2 C dyz 1.4 4.3 0.5 0.5 0.0 2.3 2 C dx2y2 0.2 0.5 0.0 0.4 0.5 4.7 2 C dxy 0.1 0.0 0.3 0.4 0.4 0.6 3 C s 0.4 0.2 0.0 0.0 0.1 0.5 3 C pz 0.2 0.1 1.4 0.4 1.6 0.9 3 C px 0.5 0.3 0.2 0.2 0.6 0.6 3 C py 1.0 0.2 0.1 0.0 0.1 0.1 3 C dz2 1.6 0.0 0.7 0.5 0.3 0.6 3 C dxz 1.8 0.0 0.2 0.1 0.6 0.1 3 C dyz 0.2 0.4 2.8 1.4 2.9 6.6 3 C dx2y2 0.1 0.0 0.1 0.0 0.2 0.4 3 C dxy 3.3 0.5 0.0 0.0 0.2 0.3 4 C s 0.1 0.5 0.0 0.0 0.2 0.1 4 C pz 0.1 0.2 0.5 0.3 0.4 0.3 4 C px 0.4 0.3 0.0 0.0 0.2 0.0 4 C py 0.1 0.1 0.0 0.0 0.0 0.1 4 C dz2 0.0 0.1 0.7 0.2 0.1 0.0 4 C dxz 0.0 0.2 0.2 0.1 0.2 1.4 4 C dyz 0.5 0.4 0.4 0.2 0.2 0.0 4 C dx2y2 0.3 0.6 0.0 0.5 0.5 0.1 4 C dxy 0.0 1.2 0.5 0.1 0.8 0.1 5 C s 0.2 0.2 0.0 0.0 0.3 0.7 5 C pz 0.0 0.2 0.4 0.0 0.1 0.0 5 C px 0.0 0.0 0.3 0.5 0.4 0.6 5 C py 0.0 0.1 0.1 0.3 0.0 0.0 5 C dz2 0.0 0.6 1.6 2.1 0.0 0.0 5 C dxz 0.5 0.6 0.2 1.4 0.0 0.2 5 C dyz 1.0 0.3 1.4 0.7 0.1 1.8 5 C dx2y2 0.4 0.2 0.9 1.1 0.0 0.3 5 C dxy 0.3 0.6 2.8 0.8 0.0 0.0 6 C s 0.0 0.0 0.1 0.5 0.7 0.4 6 C pz 0.1 0.1 0.0 0.2 0.2 0.0 6 C px 1.1 0.7 0.1 0.4 0.5 0.1 6 C py 0.0 0.0 0.4 0.1 0.0 0.0 6 C dz2 0.0 0.1 2.9 0.3 0.4 0.2 6 C dxz 0.2 0.2 0.1 1.0 0.1 0.1 6 C dyz 0.0 0.1 0.5 5.4 1.7 0.0 6 C dx2y2 0.0 0.0 0.1 0.2 0.7 0.2 6 C dxy 0.1 0.3 3.6 1.2 0.2 0.1 7 C s 0.4 0.0 0.2 0.0 0.1 0.1 7 C pz 0.1 0.1 0.2 0.6 0.5 0.3 7 C px 0.1 0.0 0.7 0.4 0.0 1.0 7 C py 0.0 0.0 0.0 0.2 0.4 0.0 7 C dz2 0.1 0.2 1.0 0.2 0.8 0.0 7 C dxz 0.4 0.2 0.0 0.9 1.6 0.0 7 C dyz 0.5 0.1 0.4 0.0 0.5 0.2 7 C dx2y2 0.6 0.1 0.0 0.6 0.1 0.7 7 C dxy 1.2 0.4 0.2 0.3 0.0 1.2 8 C s 0.4 0.2 0.2 0.4 0.5 0.2 8 C pz 0.3 0.1 0.1 0.1 0.1 0.0 8 C px 0.5 0.0 0.1 0.0 0.1 0.2 8 C py 0.2 0.0 0.2 0.2 0.0 0.1 8 C dz2 0.6 0.3 1.0 1.6 0.0 0.2 8 C dxz 0.3 0.1 0.3 0.5 0.5 1.1 8 C dyz 0.3 0.2 1.5 0.0 2.0 0.1 8 C dx2y2 0.1 0.5 0.1 1.6 0.2 0.3 8 C dxy 0.0 0.0 1.5 1.6 0.2 0.1 9 C s 0.2 0.1 0.4 0.2 0.4 0.0 9 C pz 0.1 0.0 0.1 0.1 0.1 0.1 9 C px 0.6 0.2 0.1 0.0 0.4 0.1 9 C py 0.2 0.0 0.2 0.2 0.1 0.0 9 C dz2 0.0 0.8 0.3 2.2 2.0 0.0 9 C dxz 0.1 0.0 0.2 0.4 0.6 1.7 9 C dyz 0.0 0.0 1.8 0.7 0.1 0.6 9 C dx2y2 0.0 0.5 0.2 1.3 1.3 0.0 9 C dxy 0.0 0.0 2.2 1.9 0.0 0.0 10 C s 0.2 0.1 0.2 0.2 0.0 0.3 10 C pz 0.0 0.0 0.3 1.1 1.1 0.5 10 C px 0.1 0.0 0.0 0.2 0.2 0.0 10 C py 0.0 0.2 0.2 0.6 0.8 0.3 10 C dz2 0.1 0.0 0.0 0.3 0.5 0.0 10 C dxz 0.1 0.0 0.1 0.0 0.0 0.2 10 C dyz 0.0 0.0 0.1 0.9 1.1 0.2 10 C dx2y2 0.0 0.0 0.1 0.3 0.8 0.0 10 C dxy 0.0 0.0 0.3 0.1 0.2 0.0 11 C s 0.0 0.0 0.1 0.0 0.0 0.3 11 C pz 0.0 0.0 0.3 0.4 0.5 0.0 11 C px 0.1 0.0 0.1 0.0 0.8 0.2 11 C py 0.1 0.0 0.0 0.2 0.1 0.1 11 C dz2 0.2 0.0 0.0 0.4 0.0 0.1 11 C dxz 0.0 0.0 0.4 0.6 1.2 0.0 11 C dyz 0.0 0.3 2.7 1.9 2.8 0.2 11 C dx2y2 0.1 0.0 0.0 0.9 3.5 0.2 11 C dxy 0.2 0.0 0.1 0.2 0.1 0.1 12 C s 0.0 0.0 0.1 0.1 0.0 0.1 12 C pz 0.0 0.1 0.4 0.0 0.1 1.0 12 C px 0.0 0.0 0.2 0.1 0.0 0.2 12 C py 0.0 0.0 0.0 0.0 0.4 0.2 12 C dz2 0.0 0.0 0.7 1.7 4.3 0.0 12 C dxz 0.3 0.0 1.1 1.5 0.3 0.1 12 C dyz 0.3 0.0 0.1 0.2 0.3 0.0 12 C dx2y2 0.2 0.0 1.4 1.9 3.4 0.3 12 C dxy 0.0 0.0 0.0 0.1 0.1 0.0 13 O s 0.0 0.2 0.5 0.1 0.2 1.7 13 O py 0.0 0.0 0.0 0.2 0.4 0.0 13 O dz2 0.0 0.0 0.3 0.3 0.5 0.1 13 O dxz 0.0 0.0 0.1 0.0 0.1 0.0 13 O dyz 0.0 0.0 0.3 0.7 1.4 0.0 13 O dx2y2 0.0 0.0 0.0 0.2 0.4 0.0 14 O s 0.0 0.4 1.4 0.5 0.2 3.4 14 O pz 0.0 0.1 0.1 0.0 0.1 0.2 14 O px 0.0 0.0 0.1 0.1 0.1 0.2 14 O py 0.1 0.2 1.0 0.6 1.1 1.2 14 O dz2 0.0 0.0 0.2 0.3 0.4 0.0 14 O dxz 0.0 0.0 0.1 0.1 0.1 0.1 14 O dyz 0.0 0.0 0.0 0.0 0.3 0.0 14 O dx2y2 0.0 0.1 0.0 0.0 0.3 0.6 14 O dxy 0.0 0.0 0.0 0.1 0.1 0.1 15 H s 0.0 0.2 0.0 0.0 0.0 0.1 15 H pz 0.2 0.0 0.1 0.1 0.1 0.0 15 H px 8.8 2.7 0.1 0.0 0.0 0.1 15 H py 0.4 0.2 0.3 0.0 0.3 0.5 16 H s 0.0 0.3 0.0 0.0 0.0 0.2 16 H pz 0.0 1.6 0.0 0.0 0.0 1.3 16 H px 5.1 6.0 0.4 0.0 0.8 2.1 16 H py 0.3 0.1 0.0 0.0 0.0 0.1 17 H s 0.0 0.0 0.0 0.0 0.0 0.1 17 H pz 0.2 0.3 0.1 0.0 0.1 0.3 17 H px 4.0 0.2 0.6 0.7 0.6 0.0 17 H py 0.1 0.0 0.1 0.0 0.0 0.8 18 H s 0.4 0.0 0.0 0.0 0.0 0.0 18 H pz 0.5 3.6 0.7 0.2 0.7 0.4 18 H px 2.5 13.4 0.1 0.0 0.7 0.1 18 H py 0.4 0.1 0.7 1.2 2.1 1.0 19 H s 0.1 0.4 0.1 0.1 0.1 0.0 19 H pz 6.8 5.7 0.5 0.3 0.4 0.6 19 H px 0.1 0.0 0.3 0.2 0.1 0.8 19 H py 0.0 0.0 0.1 0.1 0.2 0.5 20 H s 0.0 0.1 0.0 0.1 0.0 0.4 20 H pz 0.1 1.6 1.7 1.9 0.9 2.7 20 H px 0.2 0.5 0.0 0.1 0.2 0.1 20 H py 0.3 0.2 0.6 1.1 0.0 4.2 21 H s 0.1 0.2 0.0 0.0 0.2 0.2 21 H pz 0.2 5.8 0.9 0.4 1.4 1.4 21 H px 0.4 1.3 0.3 0.0 1.3 1.2 21 H py 0.2 0.8 0.0 0.0 0.1 0.9 22 H s 0.1 0.0 0.2 0.1 0.2 0.5 22 H pz 2.2 0.0 2.0 1.0 1.2 2.0 22 H px 0.1 0.9 0.0 0.0 0.1 0.4 22 H py 3.0 1.1 0.1 0.1 0.1 3.5 23 H s 0.0 0.1 0.3 0.1 0.3 0.4 23 H pz 0.0 0.2 0.5 0.1 0.9 1.0 23 H px 1.2 0.4 0.7 0.4 1.2 0.5 23 H py 3.8 1.1 1.6 1.0 2.1 1.6 24 H s 0.0 0.0 0.0 0.0 0.0 0.2 24 H pz 0.1 0.0 1.8 0.9 0.0 0.2 24 H px 0.3 0.2 1.9 3.1 0.0 1.4 24 H py 0.3 0.3 4.7 4.3 0.1 0.4 25 H pz 0.5 0.3 1.3 0.4 0.1 0.0 25 H px 3.3 2.9 0.1 0.1 0.5 0.2 25 H py 0.1 0.0 4.7 5.4 0.0 0.0 26 H s 0.0 0.0 0.0 0.0 0.1 0.0 26 H pz 0.0 0.2 0.4 2.4 0.0 0.7 26 H px 0.6 0.0 0.0 0.0 0.2 1.8 26 H py 0.2 0.1 4.2 3.1 1.6 0.5 27 H s 0.0 0.0 0.0 0.0 0.1 0.0 27 H pz 0.1 1.4 0.1 2.4 1.9 0.0 27 H px 0.7 0.5 0.2 0.2 1.0 1.7 27 H py 0.8 0.0 4.0 3.6 1.2 0.5 28 H s 0.0 0.0 0.0 0.2 0.1 0.0 28 H pz 0.2 0.1 0.5 0.8 0.3 0.8 28 H px 0.9 0.1 0.0 0.0 1.0 1.0 28 H py 0.0 0.3 1.1 0.2 0.5 1.5 29 H s 0.0 0.0 0.1 0.0 0.0 0.0 29 H pz 0.0 0.0 0.1 0.3 0.0 0.0 29 H px 0.2 0.0 0.0 0.2 1.8 0.3 29 H py 0.4 0.1 2.4 1.6 1.0 0.8 30 H pz 0.0 0.1 0.6 1.0 1.7 0.0 30 H px 0.1 0.0 0.0 0.1 1.7 0.1 31 H s 0.0 0.0 0.1 0.1 0.1 0.0 31 H pz 0.0 0.0 0.2 0.0 0.5 0.0 31 H px 0.0 0.0 0.2 0.0 0.1 0.2 31 H py 0.3 0.1 0.9 1.1 3.8 0.1 32 H pz 0.0 0.0 0.0 0.1 0.7 0.2 32 H py 0.0 0.2 0.6 0.0 0.0 1.4 228 229 230 231 232 233 2.02775 2.04525 2.05379 2.07174 2.09461 2.11443 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.1 0.0 0 C pz 0.3 1.2 0.1 0.1 0.1 0.0 0 C px 0.0 0.4 0.1 0.0 0.6 0.1 0 C py 0.1 0.4 0.3 0.3 0.3 0.5 0 C dz2 1.0 0.0 0.0 0.0 0.5 0.0 0 C dxz 1.7 3.5 0.1 0.0 0.1 0.1 0 C dyz 0.0 2.6 0.6 0.6 0.5 0.0 0 C dx2y2 0.3 0.0 0.3 0.2 0.0 0.0 0 C dxy 1.1 0.7 0.8 0.7 0.5 1.4 1 C s 0.0 1.2 0.6 0.5 0.4 0.2 1 C pz 0.0 0.5 0.2 0.2 0.2 0.0 1 C px 0.1 0.2 0.4 0.3 0.0 0.0 1 C py 0.5 0.6 0.1 0.1 0.1 0.5 1 C dz2 0.1 0.1 0.0 0.0 0.6 0.5 1 C dxz 0.1 1.7 0.7 0.7 0.2 0.2 1 C dyz 0.0 1.2 0.2 0.1 0.0 0.0 1 C dx2y2 0.0 0.1 0.0 0.0 0.2 0.1 1 C dxy 0.0 1.8 0.7 0.7 1.3 0.0 2 C pz 0.0 0.5 0.3 0.2 0.0 0.0 2 C px 0.6 0.1 0.2 0.2 0.3 0.3 2 C py 0.8 0.4 0.1 0.1 0.0 0.1 2 C dz2 0.1 0.6 0.2 0.1 0.2 0.2 2 C dxz 1.3 0.2 0.5 0.6 0.2 0.0 2 C dyz 1.8 2.2 0.1 0.0 0.0 0.0 2 C dx2y2 3.4 0.1 0.2 0.4 0.4 0.4 2 C dxy 0.0 0.2 0.0 0.0 0.0 0.1 3 C s 0.4 0.5 0.0 0.0 0.1 0.7 3 C pz 0.4 0.4 0.1 0.2 0.1 0.2 3 C px 0.2 0.9 0.1 0.0 0.3 2.3 3 C py 0.1 0.1 0.1 0.1 0.1 0.6 3 C dz2 1.3 0.8 0.0 0.1 0.1 0.6 3 C dxz 0.0 0.3 0.1 0.2 0.7 1.1 3 C dyz 0.0 0.4 0.6 0.9 0.9 0.3 3 C dx2y2 2.7 0.1 0.1 0.1 0.0 0.2 3 C dxy 5.3 0.3 0.0 0.0 0.3 0.3 4 C s 0.9 0.0 0.2 0.3 0.1 1.0 4 C pz 0.0 0.2 0.1 0.0 0.4 0.4 4 C px 0.8 0.6 0.0 0.1 0.3 0.9 4 C py 0.3 0.1 0.1 0.0 0.1 0.1 4 C dz2 0.2 0.2 0.0 0.1 0.1 0.0 4 C dxz 0.0 0.3 0.2 0.1 0.1 0.1 4 C dyz 0.0 0.7 0.2 0.6 0.0 0.1 4 C dx2y2 0.3 0.0 0.3 0.4 0.2 0.0 4 C dxy 1.9 0.8 0.1 0.1 0.0 0.1 5 C s 0.3 0.0 0.4 0.0 0.3 0.1 5 C pz 0.0 0.1 0.2 0.1 1.2 0.5 5 C px 0.7 0.5 0.3 0.0 1.6 0.8 5 C py 0.0 0.0 0.0 0.0 0.3 0.2 5 C dz2 1.5 0.4 0.1 0.0 0.6 2.3 5 C dxz 0.5 0.1 0.8 0.1 0.9 0.0 5 C dyz 0.0 0.0 1.6 0.0 3.9 0.1 5 C dx2y2 0.5 0.4 0.2 0.1 0.4 1.0 5 C dxy 0.0 0.1 0.7 0.2 0.6 0.1 6 C s 0.3 0.1 0.7 0.1 0.4 0.1 6 C pz 0.0 0.1 0.2 0.1 0.9 0.4 6 C px 0.3 0.2 0.4 0.1 1.3 0.9 6 C py 0.0 0.0 0.0 0.0 0.3 0.1 6 C dz2 0.0 0.1 1.5 0.0 0.6 1.1 6 C dxz 0.3 0.3 0.3 0.0 3.4 0.6 6 C dyz 0.2 1.6 3.2 0.2 0.5 0.8 6 C dx2y2 0.1 0.1 0.5 0.0 2.3 0.3 6 C dxy 0.0 0.1 0.0 0.0 0.4 0.4 7 C s 0.3 0.9 1.1 0.6 0.1 0.5 7 C pz 0.0 0.1 0.0 0.2 0.6 0.1 7 C px 1.1 0.1 0.5 0.1 0.4 0.2 7 C py 0.0 0.1 0.0 0.1 0.0 0.1 7 C dz2 0.4 0.1 0.1 0.6 0.0 0.0 7 C dxz 0.2 1.1 1.5 0.3 0.5 0.1 7 C dyz 0.0 0.7 0.3 0.6 0.0 0.1 7 C dx2y2 2.2 1.0 0.3 0.0 0.1 0.7 7 C dxy 0.6 0.5 0.0 0.6 0.0 0.2 8 C s 0.1 0.0 0.5 0.3 0.4 0.2 8 C pz 0.3 0.0 0.0 0.8 0.4 0.4 8 C px 0.3 0.1 0.1 0.5 1.7 0.4 8 C py 0.0 0.1 0.0 0.2 0.2 0.1 8 C dz2 0.4 0.4 0.0 0.8 0.5 1.9 8 C dxz 0.3 0.2 0.1 0.7 1.0 0.5 8 C dyz 0.3 0.0 1.6 0.7 0.2 0.5 8 C dx2y2 0.2 0.5 0.1 0.6 1.3 1.2 8 C dxy 0.2 0.3 0.4 0.0 0.3 0.0 9 C s 0.1 0.6 0.6 0.1 0.2 0.1 9 C pz 0.2 0.0 0.0 0.3 0.4 0.5 9 C px 0.3 0.3 0.1 1.2 2.0 0.4 9 C py 0.0 0.1 0.1 0.2 0.2 0.1 9 C dz2 0.9 1.0 1.2 0.5 0.0 0.1 9 C dxz 1.9 0.0 0.4 0.4 1.4 0.1 9 C dyz 1.7 2.4 0.6 0.1 0.7 5.0 9 C dx2y2 0.0 0.8 0.0 0.7 0.0 0.0 9 C dxy 0.8 0.0 0.0 0.1 0.4 0.0 10 C s 0.3 0.1 1.1 1.2 0.3 0.3 10 C pz 0.1 0.3 0.1 0.3 0.2 0.3 10 C px 0.9 0.8 1.7 0.1 0.1 0.3 10 C py 0.0 1.2 0.7 0.5 0.1 0.2 10 C dz2 0.0 0.2 1.6 1.1 1.6 0.0 10 C dxz 0.0 0.2 1.0 0.3 0.0 0.2 10 C dyz 0.0 0.0 0.6 1.5 0.6 0.7 10 C dx2y2 0.3 0.0 0.0 0.2 0.8 0.5 10 C dxy 0.0 0.0 0.3 0.2 0.1 2.5 11 C s 0.1 0.1 0.4 0.0 0.1 0.1 11 C pz 0.1 0.0 0.2 0.2 0.2 0.1 11 C px 0.9 0.2 0.2 0.2 0.0 0.8 11 C py 0.1 0.1 1.0 0.4 0.0 0.2 11 C dz2 0.3 0.5 0.7 0.0 0.0 2.1 11 C dxz 0.2 0.0 0.1 0.7 0.1 0.0 11 C dyz 0.3 0.0 0.2 0.1 0.4 0.1 11 C dx2y2 1.0 0.0 0.2 0.1 0.0 1.0 11 C dxy 1.2 1.2 1.1 0.6 0.3 0.6 12 C s 0.0 0.0 0.2 0.7 0.1 0.1 12 C pz 0.2 0.7 0.7 1.7 0.1 0.1 12 C px 0.1 0.1 0.0 0.1 0.0 0.0 12 C py 0.2 0.1 0.0 0.5 0.1 0.1 12 C dz2 0.8 0.1 0.5 0.4 0.0 1.6 12 C dxz 0.8 1.6 1.4 0.0 0.6 0.1 12 C dyz 0.0 0.0 2.7 7.3 1.2 1.5 12 C dx2y2 0.1 0.2 6.1 8.6 2.2 0.0 12 C dxy 0.5 0.7 2.1 0.3 1.0 0.2 13 O s 0.4 1.2 0.4 4.9 0.3 0.3 13 O pz 0.0 0.0 0.6 2.2 0.5 0.6 13 O py 0.0 0.0 0.0 0.0 0.0 0.1 13 O dz2 0.0 0.1 1.8 1.2 0.4 0.1 13 O dxz 0.0 0.1 0.1 0.8 0.0 0.0 13 O dyz 0.1 0.0 0.5 1.0 0.3 0.2 13 O dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 13 O dxy 0.2 0.3 0.4 0.0 0.1 0.0 14 O s 0.5 2.6 2.5 2.9 0.4 0.5 14 O pz 0.0 0.6 0.3 1.1 0.0 0.8 14 O px 0.0 0.2 0.1 0.1 0.0 0.1 14 O py 0.1 1.5 2.2 1.1 0.2 0.4 14 O dz2 0.0 0.0 0.2 0.0 0.0 0.3 14 O dxz 0.0 0.0 0.0 0.3 0.1 0.2 14 O dyz 0.1 0.0 0.1 0.4 0.1 1.4 14 O dx2y2 0.1 0.4 0.1 3.5 0.4 0.0 14 O dxy 0.0 0.3 0.0 1.3 0.0 0.2 15 H s 0.0 0.2 0.0 0.0 0.1 0.0 15 H pz 0.2 0.9 0.3 0.3 1.4 0.3 15 H px 0.0 1.1 0.3 0.2 0.1 0.0 15 H py 0.6 1.6 0.1 0.1 0.2 0.0 16 H s 0.1 0.1 0.0 0.0 0.0 0.0 16 H pz 0.5 0.2 0.0 0.0 0.2 0.1 16 H px 2.5 2.6 0.3 0.1 0.7 0.1 16 H py 0.0 1.7 0.8 0.7 0.4 0.1 17 H s 0.1 0.0 0.0 0.0 0.0 0.0 17 H pz 0.3 2.1 0.4 0.3 0.1 0.0 17 H px 1.5 1.7 1.1 0.9 2.1 0.6 17 H py 0.4 0.0 0.1 0.1 0.0 0.1 18 H pz 0.3 1.2 0.9 0.7 0.7 0.6 18 H px 0.6 0.5 0.0 0.0 0.3 0.0 18 H py 1.0 3.8 1.2 0.9 0.2 0.3 19 H pz 0.0 0.6 0.1 0.0 0.2 0.2 19 H px 0.8 0.6 0.0 0.0 0.1 0.0 19 H py 0.4 0.4 0.8 0.6 0.0 0.1 20 H s 0.2 0.1 0.0 0.0 0.0 0.0 20 H pz 1.0 3.3 0.4 0.1 0.1 0.1 20 H px 0.5 0.0 0.1 0.2 0.6 0.8 20 H py 1.3 0.3 0.0 0.2 0.1 0.1 21 H s 0.3 0.0 0.0 0.0 0.0 0.0 21 H pz 1.0 0.4 0.5 0.6 0.0 0.0 21 H px 2.1 0.0 0.3 0.3 0.3 0.3 21 H py 1.7 1.0 0.0 0.0 0.0 0.2 22 H pz 0.3 0.7 0.1 0.4 0.0 0.8 22 H px 0.0 2.1 0.0 0.0 0.1 6.1 22 H py 0.1 0.0 0.6 0.7 1.6 1.1 23 H s 0.2 0.1 0.0 0.0 0.0 0.0 23 H pz 1.7 0.3 0.5 0.2 0.0 0.1 23 H px 0.0 0.0 0.4 0.7 0.7 1.8 23 H py 0.8 0.1 0.0 0.1 0.1 0.7 24 H s 0.1 0.0 0.2 0.0 0.3 0.0 24 H pz 0.5 0.4 2.2 0.0 8.0 3.1 24 H px 2.7 1.6 0.1 0.2 0.4 1.1 24 H py 0.3 0.0 1.3 0.1 2.3 0.0 25 H s 0.0 0.0 0.2 0.0 0.3 0.0 25 H pz 0.0 0.0 4.9 0.0 5.9 0.6 25 H px 0.1 0.1 0.0 0.0 0.4 0.0 25 H py 0.0 0.2 0.7 0.1 0.7 1.5 26 H s 0.0 0.0 0.1 0.0 0.1 0.2 26 H pz 1.0 0.8 0.5 1.8 4.0 1.9 26 H px 2.9 0.6 0.0 1.1 0.2 2.3 26 H py 0.0 0.2 1.5 0.1 0.1 0.0 27 H s 0.2 0.2 0.1 0.0 0.1 0.1 27 H pz 0.0 1.6 1.8 0.3 3.1 0.5 27 H px 4.0 0.0 0.4 0.1 0.3 0.8 27 H py 1.6 0.1 0.0 0.4 1.9 1.6 28 H s 0.0 0.1 0.4 0.2 0.0 0.1 28 H pz 0.2 0.1 1.9 5.7 1.2 0.7 28 H px 3.1 0.0 0.2 0.1 0.2 1.6 28 H py 0.1 2.9 2.3 1.1 1.1 0.7 29 H pz 0.2 0.6 1.8 0.3 0.2 1.5 29 H px 1.1 0.0 0.2 0.3 0.2 0.5 29 H py 0.1 0.1 1.6 0.4 0.0 0.2 30 H s 0.1 0.0 0.0 0.0 0.0 0.2 30 H pz 0.5 0.0 0.0 0.4 0.1 0.1 30 H px 0.8 0.2 0.9 0.0 0.0 0.9 30 H py 0.0 0.2 1.4 0.5 0.3 0.9 31 H pz 0.7 0.5 0.7 0.2 0.2 1.0 31 H px 0.4 0.1 0.1 0.0 0.4 1.1 31 H py 1.7 0.0 0.3 1.6 0.3 0.0 32 H pz 0.3 0.1 0.1 0.1 0.2 3.3 32 H px 0.0 0.1 0.0 0.3 0.0 0.5 32 H py 0.0 2.1 0.6 5.7 0.0 2.1 234 235 236 237 238 239 2.13829 2.15210 2.15961 2.17361 2.19500 2.21943 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 0.4 0 C pz 0.5 0.0 0.0 0.7 0.8 0.4 0 C px 0.3 0.1 0.1 0.7 0.1 0.9 0 C py 0.9 0.0 0.1 0.3 0.9 0.1 0 C dz2 2.6 0.0 0.0 0.1 3.3 2.4 0 C dxz 0.1 0.0 0.0 0.2 0.0 0.0 0 C dyz 0.0 0.1 0.0 0.5 0.0 0.0 0 C dx2y2 0.1 0.0 0.0 1.6 0.3 0.7 0 C dxy 1.5 0.0 0.2 0.1 0.0 0.2 1 C s 0.1 0.0 0.1 0.1 0.0 0.1 1 C pz 0.0 0.0 0.0 0.4 0.1 0.1 1 C px 0.5 0.0 0.0 0.2 0.0 0.1 1 C py 0.3 0.0 0.4 0.1 0.0 0.2 1 C dz2 1.5 0.1 0.6 0.5 0.1 0.0 1 C dxz 0.6 0.1 0.3 2.0 1.8 0.7 1 C dyz 0.5 0.0 0.0 0.2 0.2 0.8 1 C dx2y2 0.0 0.0 0.0 0.1 0.0 1.7 1 C dxy 0.6 0.0 0.0 0.3 3.6 1.4 2 C s 0.4 0.0 0.0 0.1 0.3 0.1 2 C pz 1.1 0.0 0.0 0.0 1.2 0.8 2 C px 0.0 0.1 0.2 1.3 0.2 0.2 2 C py 0.3 0.0 0.2 0.0 0.1 0.4 2 C dz2 0.5 0.0 0.2 0.2 0.9 0.7 2 C dxz 0.2 0.0 0.0 0.0 0.2 0.1 2 C dyz 0.1 0.1 0.1 0.0 0.3 0.4 2 C dx2y2 0.0 0.1 0.1 2.6 0.9 0.1 2 C dxy 0.0 0.0 0.1 0.1 0.4 1.3 3 C s 0.3 0.0 0.3 0.5 0.6 0.2 3 C pz 0.5 0.0 0.1 1.2 0.5 0.0 3 C px 0.1 0.0 0.3 1.3 0.3 2.4 3 C py 0.6 0.0 0.5 0.5 0.7 0.2 3 C dz2 0.0 0.0 0.4 0.2 1.9 0.7 3 C dxz 2.1 0.2 1.6 4.0 0.6 1.1 3 C dyz 0.0 0.0 0.4 0.0 0.0 0.7 3 C dx2y2 3.1 0.0 0.6 2.4 0.1 0.5 3 C dxy 0.0 0.1 0.1 0.7 0.1 0.0 4 C s 0.1 0.0 0.2 0.3 0.1 0.8 4 C pz 0.8 1.2 0.3 0.8 0.1 0.1 4 C px 0.3 0.0 0.7 1.0 0.0 0.2 4 C py 0.2 0.4 0.0 0.4 0.1 0.0 4 C dz2 0.0 0.0 0.0 1.1 0.3 1.4 4 C dxz 0.2 0.4 0.1 0.0 0.9 0.0 4 C dyz 0.0 0.0 0.0 1.8 0.0 0.2 4 C dx2y2 0.4 0.0 0.3 0.0 0.1 1.4 4 C dxy 0.3 0.1 1.2 0.3 0.8 0.1 5 C s 0.1 1.8 0.1 0.1 0.0 0.1 5 C pz 0.2 0.7 0.1 0.7 0.0 0.1 5 C px 0.3 1.0 0.2 1.2 0.0 0.3 5 C py 0.0 0.2 0.0 0.1 0.1 0.0 5 C dz2 0.6 0.4 0.4 2.6 0.0 0.0 5 C dxz 0.7 0.4 0.1 0.8 0.0 0.3 5 C dyz 6.6 1.2 0.0 0.2 0.0 0.1 5 C dx2y2 0.0 13.0 0.0 0.1 0.3 0.2 5 C dxy 0.2 0.1 0.1 0.2 0.3 0.3 6 C s 0.1 1.3 0.1 0.2 0.1 0.1 6 C pz 0.1 1.0 0.0 0.2 0.0 0.4 6 C px 0.4 1.4 0.0 1.5 0.1 0.2 6 C py 0.0 0.3 0.0 0.1 0.0 0.1 6 C dz2 0.4 0.7 1.3 1.0 2.8 0.2 6 C dxz 0.3 0.5 0.1 0.8 0.0 0.2 6 C dyz 0.4 1.5 0.3 0.2 0.4 1.3 6 C dx2y2 0.3 9.3 2.7 0.3 0.6 0.0 6 C dxy 0.0 0.8 0.0 0.5 0.0 0.0 7 C s 0.3 0.0 0.2 0.7 0.2 0.2 7 C pz 0.5 1.7 0.0 0.4 0.2 0.1 7 C px 0.2 0.1 0.3 0.5 0.1 0.5 7 C py 0.1 0.4 0.6 0.1 0.4 0.1 7 C dz2 0.1 0.0 0.2 0.0 0.0 0.4 7 C dxz 0.2 0.2 0.0 0.2 0.1 0.3 7 C dyz 0.0 0.1 0.0 1.5 0.2 0.0 7 C dx2y2 0.1 0.0 0.6 2.7 0.2 0.2 7 C dxy 1.3 0.3 0.0 0.0 0.7 0.0 8 C s 0.4 1.4 0.3 0.2 0.1 0.0 8 C pz 0.5 1.0 0.1 0.1 0.1 0.1 8 C px 0.8 1.0 0.4 0.5 0.9 0.1 8 C py 0.2 0.2 0.0 0.0 0.0 0.1 8 C dz2 0.0 0.7 2.1 0.0 1.0 1.4 8 C dxz 0.0 0.6 1.0 0.4 0.0 0.8 8 C dyz 4.3 1.6 2.5 0.1 1.5 0.8 8 C dx2y2 0.8 11.4 0.1 0.6 0.0 0.0 8 C dxy 0.3 0.0 0.1 0.0 0.3 0.4 9 C s 0.0 1.6 0.1 0.3 0.0 0.2 9 C pz 0.7 0.7 0.4 0.7 0.2 0.0 9 C px 1.0 1.1 0.1 0.7 0.9 0.0 9 C py 0.2 0.3 0.0 0.2 0.2 0.0 9 C dz2 1.5 0.5 0.4 0.5 0.1 0.0 9 C dxz 1.6 0.2 0.0 0.2 0.2 0.2 9 C dyz 0.7 1.0 3.1 0.2 0.2 0.9 9 C dx2y2 2.0 10.2 0.3 1.6 0.1 1.6 9 C dxy 0.1 0.6 0.2 0.3 0.1 0.1 10 C s 0.2 0.1 0.4 0.6 0.1 0.0 10 C pz 0.3 0.0 0.0 0.1 0.2 0.2 10 C px 0.1 0.1 0.3 0.0 0.3 0.1 10 C py 0.4 0.1 0.5 0.1 0.2 0.3 10 C dz2 0.0 0.1 0.1 0.3 0.8 0.7 10 C dxz 1.1 0.0 0.5 0.1 0.0 0.0 10 C dyz 0.0 0.0 0.8 0.4 0.6 0.0 10 C dx2y2 1.3 0.0 3.2 0.0 0.7 1.1 10 C dxy 0.0 0.0 2.4 0.2 4.0 3.0 11 C s 0.2 0.0 0.1 0.0 0.0 0.0 11 C pz 0.1 0.1 0.5 0.0 0.2 0.1 11 C px 0.6 0.0 0.1 0.2 0.1 1.2 11 C py 0.3 0.0 1.0 0.0 0.6 0.1 11 C dz2 0.0 0.0 0.8 0.3 0.8 2.0 11 C dxz 0.0 0.0 0.3 0.3 1.3 0.0 11 C dyz 0.2 0.0 0.7 0.0 0.0 0.0 11 C dx2y2 0.6 0.0 0.2 0.0 0.0 0.3 11 C dxy 0.0 0.0 0.2 0.3 0.2 0.0 12 C s 0.2 0.0 0.1 0.1 0.2 0.0 12 C pz 0.0 0.0 0.1 0.1 0.3 0.1 12 C px 0.1 0.0 0.1 0.0 0.0 0.0 12 C py 0.1 0.1 0.2 0.0 0.0 0.1 12 C dz2 1.4 0.0 0.2 0.3 0.2 0.3 12 C dxz 0.0 0.1 1.9 0.0 0.4 0.2 12 C dyz 0.0 0.2 1.4 0.4 1.0 0.5 12 C dx2y2 1.1 0.7 0.9 0.2 0.0 0.1 13 O s 0.2 0.1 0.2 0.0 0.1 0.2 13 O pz 0.2 0.1 0.2 0.0 0.1 0.2 13 O dz2 0.0 0.1 0.1 0.2 0.4 0.1 13 O dxz 0.0 0.0 0.3 0.0 0.0 0.0 13 O dyz 0.0 0.0 0.3 0.2 0.1 0.0 13 O dx2y2 0.2 0.0 0.0 0.0 0.2 0.0 13 O dxy 0.1 0.0 0.5 0.0 0.3 0.0 14 O s 0.3 0.2 1.5 0.1 1.0 0.9 14 O pz 0.2 0.1 1.4 0.4 1.5 1.1 14 O px 0.0 0.0 0.3 0.1 0.1 0.1 14 O py 0.0 0.0 0.7 0.3 0.4 0.2 14 O dz2 0.3 0.1 1.5 0.6 2.3 1.7 14 O dxz 0.1 0.1 1.5 0.1 0.6 0.5 14 O dyz 0.3 0.1 3.4 0.2 0.9 0.8 14 O dx2y2 0.0 0.3 0.1 0.0 0.2 0.1 14 O dxy 0.1 0.1 0.1 0.1 0.3 0.2 15 H pz 2.3 0.1 0.1 0.1 2.3 1.7 15 H px 0.1 0.0 0.0 0.5 0.0 1.3 15 H py 0.2 0.1 0.1 2.5 1.1 0.0 16 H s 0.1 0.0 0.0 0.1 0.2 0.1 16 H pz 1.4 0.0 0.0 0.4 1.9 1.1 16 H px 0.0 0.2 0.1 1.7 0.0 0.9 16 H py 0.2 0.0 0.1 0.0 0.5 0.0 17 H s 0.1 0.0 0.0 0.1 0.1 0.0 17 H pz 0.4 0.0 0.1 0.6 0.5 0.6 17 H px 2.0 0.1 0.1 0.2 0.6 1.4 17 H py 0.4 0.0 0.0 1.2 1.0 0.0 18 H pz 0.1 0.1 0.6 0.1 0.1 0.2 18 H px 0.1 0.0 0.2 0.2 0.1 0.9 18 H py 1.0 0.0 0.4 0.0 0.0 0.3 19 H pz 0.6 0.1 0.3 0.3 0.3 0.0 19 H px 0.2 0.0 0.0 0.5 0.4 1.9 19 H py 1.3 0.1 0.0 0.7 2.6 0.7 20 H pz 1.9 0.0 0.0 0.0 1.3 1.0 20 H px 0.1 0.0 0.7 1.6 0.2 0.1 20 H py 0.2 0.0 0.0 1.4 0.8 0.1 21 H s 0.0 0.0 0.0 0.3 0.0 0.0 21 H pz 1.6 0.0 0.0 0.2 2.1 1.5 21 H px 0.0 0.1 0.1 1.5 0.2 0.1 21 H py 0.3 0.0 0.4 0.0 0.0 0.5 22 H pz 0.4 0.1 0.7 0.7 0.3 0.2 22 H px 2.7 0.1 1.7 0.1 0.6 5.2 22 H py 0.5 0.0 0.8 0.9 0.6 1.3 23 H pz 0.1 0.0 0.3 2.1 2.4 0.2 23 H px 0.0 0.2 0.0 9.1 0.0 1.8 23 H py 2.2 0.0 0.1 0.0 0.5 0.2 24 H pz 0.0 0.9 0.4 0.2 0.0 0.2 24 H px 0.2 1.7 0.2 0.2 0.2 0.3 24 H py 1.3 0.4 0.0 0.0 0.0 0.2 25 H pz 0.3 2.3 0.1 0.6 0.6 0.6 25 H px 1.0 2.3 0.2 5.2 0.0 0.1 25 H py 0.3 0.8 1.0 0.0 0.5 0.9 26 H s 0.2 0.0 0.1 0.0 0.0 0.0 26 H pz 2.8 2.1 0.2 0.2 0.1 1.1 26 H px 0.0 2.8 0.8 0.0 1.4 0.4 26 H py 1.7 0.4 2.3 0.1 0.8 0.0 27 H s 0.1 0.0 0.1 0.1 0.0 0.0 27 H pz 4.3 1.2 1.1 0.4 0.2 0.0 27 H px 0.1 1.9 0.1 0.7 0.4 1.2 27 H py 0.0 0.9 0.5 0.8 0.0 0.4 28 H pz 0.9 0.2 0.1 1.0 1.2 0.3 28 H px 0.0 0.2 1.7 0.1 1.3 0.7 28 H py 0.1 0.3 0.6 0.0 0.1 1.6 29 H s 0.0 0.0 0.1 0.0 0.0 0.1 29 H pz 0.0 0.0 1.4 0.1 0.6 1.4 29 H px 1.2 0.0 0.9 0.1 0.0 0.8 29 H py 0.4 0.0 0.1 0.0 0.8 0.1 30 H s 0.1 0.0 0.0 0.0 0.0 0.2 30 H pz 0.0 0.0 0.8 0.1 0.8 0.0 30 H px 0.2 0.0 0.1 0.1 0.1 0.8 30 H py 0.2 0.0 3.2 0.3 1.7 0.1 31 H pz 0.3 0.1 0.1 0.3 0.4 1.2 31 H px 0.3 0.1 0.1 0.0 0.2 1.2 31 H py 1.1 0.1 2.7 0.2 0.0 0.1 32 H s 0.0 0.0 0.4 0.1 0.3 0.3 32 H pz 1.4 0.4 10.5 1.7 7.4 6.4 32 H px 0.0 0.0 1.6 0.2 0.7 0.6 32 H py 0.3 0.3 3.8 0.7 2.7 1.8 240 241 242 243 244 245 2.23047 2.23947 2.27698 2.29854 2.30280 2.31207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.2 0.2 0.0 0.4 0.1 0 C pz 0.0 0.0 0.0 0.4 1.2 0.5 0 C px 0.2 0.6 0.3 0.1 0.5 0.1 0 C py 0.0 0.3 0.0 0.0 2.0 0.2 0 C dz2 0.3 0.1 0.0 0.1 0.0 0.2 0 C dyz 0.0 0.0 0.0 0.0 4.8 0.6 0 C dx2y2 0.5 1.1 0.7 1.2 2.2 0.7 0 C dxy 0.0 0.0 0.0 0.3 0.7 0.1 1 C s 0.1 0.0 0.1 0.5 0.2 0.4 1 C pz 0.0 0.0 0.2 0.1 0.9 0.8 1 C px 0.1 0.2 0.2 0.2 1.8 0.1 1 C py 0.0 0.0 0.0 0.1 0.1 0.1 1 C dz2 1.0 0.0 0.1 1.0 2.6 4.6 1 C dxz 0.0 0.7 0.1 0.5 0.3 0.0 1 C dyz 0.2 0.7 0.6 1.3 0.8 0.8 1 C dx2y2 0.0 1.5 1.0 0.3 1.3 0.7 1 C dxy 0.0 0.2 0.0 0.0 4.7 1.2 2 C s 0.1 0.0 0.1 0.2 0.1 0.3 2 C pz 0.1 0.0 0.0 0.2 0.1 0.2 2 C px 0.1 0.8 0.3 0.0 1.4 0.3 2 C py 0.1 0.5 0.3 0.8 0.6 2.3 2 C dz2 0.0 0.0 0.4 1.1 0.0 0.6 2 C dxz 0.0 0.0 0.6 0.0 0.2 0.0 2 C dyz 0.0 0.0 0.0 0.9 0.0 0.1 2 C dx2y2 0.1 1.7 0.5 0.5 0.2 0.1 2 C dxy 0.0 0.1 0.5 1.9 2.0 4.0 3 C s 0.3 1.1 0.9 1.6 0.1 0.3 3 C pz 0.1 0.0 0.1 0.2 0.4 1.0 3 C px 0.2 0.1 0.1 0.0 0.2 0.2 3 C py 0.0 0.4 0.0 0.0 0.5 0.3 3 C dz2 0.1 0.4 1.6 0.5 0.7 0.0 3 C dxz 0.8 0.0 1.3 0.0 0.3 0.0 3 C dyz 0.0 0.0 0.4 0.2 0.3 0.0 3 C dx2y2 0.1 1.1 0.1 1.5 0.7 0.6 3 C dxy 0.2 0.2 1.0 0.4 2.0 0.4 4 C s 4.1 0.2 0.5 0.1 0.1 0.0 4 C pz 0.1 0.6 0.2 0.0 0.1 0.1 4 C px 1.5 0.7 0.4 0.1 0.2 0.0 4 C py 0.1 0.1 0.1 0.1 0.3 0.2 4 C dz2 2.9 0.0 0.4 3.9 0.7 4.2 4 C dxz 0.2 0.2 0.0 0.0 0.4 0.6 4 C dyz 6.1 0.0 0.3 6.1 0.2 4.1 4 C dx2y2 4.4 0.0 0.8 4.3 0.0 2.2 4 C dxy 0.8 1.1 0.0 0.4 1.5 2.2 5 C s 0.2 0.1 0.3 0.0 0.0 0.1 5 C pz 0.9 0.7 0.0 0.0 0.1 0.1 5 C px 1.1 1.2 0.7 0.4 0.1 0.0 5 C py 0.3 0.1 0.0 0.2 0.0 0.1 5 C dz2 0.2 0.8 1.8 4.3 0.4 0.0 5 C dxz 1.0 0.0 0.8 0.3 0.2 0.0 5 C dyz 0.0 0.3 0.7 3.7 0.3 0.0 5 C dx2y2 1.2 0.0 0.0 0.1 0.0 0.0 5 C dxy 0.1 0.0 0.3 1.2 0.3 0.0 6 C s 0.3 0.1 0.1 0.0 0.0 0.0 6 C pz 1.2 0.6 0.4 0.1 0.0 0.0 6 C px 0.9 1.1 0.6 0.3 0.1 0.0 6 C py 0.3 0.2 0.1 0.2 0.0 0.0 6 C dz2 0.4 0.2 2.2 0.8 0.2 0.7 6 C dxz 0.6 0.1 0.7 0.3 0.2 0.8 6 C dyz 0.7 1.6 0.9 0.0 0.5 0.4 6 C dx2y2 0.6 0.3 1.5 1.3 0.0 0.2 6 C dxy 0.1 0.1 0.0 0.4 1.0 2.0 7 C s 2.5 0.9 0.2 0.0 0.1 0.0 7 C pz 0.0 1.4 0.5 0.0 0.2 0.1 7 C px 2.0 1.0 0.7 0.4 0.1 0.0 7 C py 0.0 0.2 0.3 0.0 0.0 0.0 7 C dz2 0.6 0.4 0.1 10.2 0.1 4.4 7 C dxz 0.1 1.6 0.0 0.0 0.0 0.2 7 C dyz 9.8 0.0 0.4 3.3 0.2 2.2 7 C dx2y2 1.5 1.7 0.1 0.8 0.6 1.6 7 C dxy 0.3 0.0 0.0 0.0 0.2 1.6 8 C s 0.4 0.1 0.1 0.0 0.1 0.0 8 C pz 0.9 0.6 0.1 0.0 0.0 0.1 8 C px 2.7 0.9 0.1 0.3 0.1 0.0 8 C py 0.1 0.1 0.0 0.1 0.1 0.1 8 C dz2 0.1 1.0 0.0 1.4 0.2 1.9 8 C dxz 0.1 0.9 0.3 0.4 0.0 0.1 8 C dyz 0.1 1.8 0.1 0.6 0.0 0.5 8 C dx2y2 0.9 0.7 0.3 1.5 0.0 0.1 8 C dxy 0.8 0.6 0.0 2.3 1.0 0.1 9 C s 0.3 0.1 0.0 0.1 0.1 0.1 9 C pz 1.1 0.1 0.0 0.0 0.2 0.1 9 C px 2.4 1.0 0.1 0.3 0.4 0.0 9 C py 0.5 0.0 0.0 0.1 0.1 0.1 9 C dz2 0.3 1.2 0.1 0.6 3.7 6.9 9 C dxz 0.0 1.0 0.2 0.0 0.9 0.7 9 C dyz 0.0 1.3 0.0 1.6 0.0 3.6 9 C dx2y2 1.2 0.1 0.0 0.0 0.6 0.9 9 C dxy 0.3 0.0 0.2 0.3 0.7 0.9 10 C s 0.5 1.9 0.6 1.1 0.3 0.1 10 C pz 0.1 0.7 0.1 0.2 0.0 0.1 10 C px 0.1 0.2 0.0 0.0 0.0 0.0 10 C py 0.1 0.4 0.3 0.0 0.0 0.2 10 C dz2 0.2 0.3 0.6 0.7 0.1 0.1 10 C dxz 0.3 9.4 6.4 0.5 0.7 0.4 10 C dyz 0.1 0.3 4.6 0.4 0.1 0.0 10 C dx2y2 0.6 0.1 1.9 0.0 0.0 0.1 10 C dxy 0.4 0.7 0.1 0.0 0.0 0.2 11 C s 0.0 0.2 0.3 0.3 0.2 0.4 11 C pz 0.4 1.1 2.8 0.1 0.0 0.0 11 C px 0.1 0.1 0.8 0.0 0.0 0.0 11 C py 0.0 0.1 0.4 0.4 0.3 0.2 11 C dz2 0.4 0.1 0.3 0.4 0.4 0.7 11 C dxz 1.0 0.6 3.4 0.3 0.2 0.0 11 C dyz 0.0 0.4 0.1 0.0 0.1 0.1 11 C dx2y2 0.0 0.6 2.5 1.0 0.9 0.9 11 C dxy 0.0 0.0 1.3 0.0 0.2 0.4 12 C s 0.0 0.2 0.2 0.7 0.1 0.0 12 C pz 0.2 0.3 0.0 0.2 0.1 0.0 12 C py 0.0 0.2 0.0 0.2 0.0 0.0 12 C dz2 0.0 1.7 0.3 0.3 0.1 0.0 12 C dxz 0.0 0.2 0.7 0.6 0.0 0.3 12 C dyz 0.1 0.3 0.0 1.5 0.4 0.1 12 C dx2y2 0.2 1.6 0.1 0.8 0.4 0.2 12 C dxy 0.0 0.1 0.1 0.4 0.0 0.0 13 O s 0.3 0.1 0.1 0.1 0.0 0.0 13 O pz 0.0 0.1 0.0 0.0 0.0 0.0 13 O py 0.0 0.1 0.0 0.0 0.0 0.0 13 O dyz 0.0 0.1 0.1 0.0 0.0 0.0 13 O dx2y2 0.0 0.5 0.1 0.2 0.2 0.0 13 O dxy 0.0 0.0 0.3 0.1 0.0 0.2 14 O s 0.6 0.3 0.1 0.0 0.0 0.0 14 O pz 0.2 0.1 0.0 0.1 0.0 0.0 14 O py 0.1 0.2 0.0 0.0 0.0 0.0 14 O dz2 0.3 0.0 0.0 0.6 0.1 0.0 14 O dxz 0.0 0.2 0.0 0.0 0.0 0.0 14 O dyz 0.2 0.2 0.1 0.2 0.1 0.0 14 O dxy 0.1 0.0 0.0 0.0 0.0 0.0 15 H s 0.0 0.0 0.0 0.0 0.3 0.1 15 H pz 0.3 0.0 0.1 0.0 0.6 0.4 15 H px 0.4 0.8 0.4 0.0 1.6 0.0 15 H py 0.0 1.1 0.3 1.2 0.0 0.6 16 H s 0.0 0.0 0.0 0.0 0.1 0.0 16 H pz 0.1 0.0 0.2 0.0 0.2 0.1 16 H px 0.5 0.9 0.4 0.1 1.0 0.0 16 H py 0.0 0.3 0.1 0.0 7.6 0.4 17 H s 0.0 0.0 0.0 0.0 0.2 0.0 17 H pz 0.1 0.0 0.0 0.4 5.2 0.8 17 H px 0.2 0.5 0.4 0.2 0.8 0.4 17 H py 0.1 0.5 0.1 0.2 1.3 0.1 18 H pz 0.1 0.0 0.0 1.0 1.6 4.4 18 H px 0.0 0.5 0.9 0.3 7.4 0.1 18 H py 0.2 0.0 0.0 0.4 0.0 0.5 19 H s 0.0 0.0 0.0 0.0 0.2 0.2 19 H pz 0.0 0.0 0.0 0.6 1.1 1.8 19 H px 0.1 1.3 1.7 0.1 0.0 0.2 19 H py 0.0 1.0 0.1 1.2 0.7 0.2 20 H s 0.0 0.1 0.0 0.1 0.0 0.2 20 H pz 0.2 0.0 0.0 0.5 0.1 0.3 20 H px 0.0 0.4 0.1 1.1 3.3 3.6 20 H py 0.4 0.8 0.1 0.6 0.0 0.4 21 H s 0.0 0.1 0.1 0.0 0.1 0.0 21 H pz 0.4 0.0 0.3 0.2 0.0 0.3 21 H px 0.2 0.5 0.4 0.0 0.1 0.2 21 H py 0.1 0.7 0.6 2.4 2.3 6.2 22 H pz 0.4 0.4 0.9 0.3 0.7 0.7 22 H px 0.0 0.1 0.3 0.0 0.0 0.3 22 H py 0.3 0.3 0.5 0.0 0.4 0.8 23 H s 0.0 0.0 0.0 0.1 0.0 0.0 23 H pz 0.0 0.3 1.0 0.5 0.1 0.5 23 H px 1.2 0.0 0.4 0.7 1.0 0.3 23 H py 0.4 1.5 0.0 0.1 0.5 0.1 24 H pz 0.0 0.6 0.7 0.1 0.0 0.0 24 H px 3.4 1.5 2.4 0.0 0.0 0.0 24 H py 0.1 0.1 0.0 0.9 0.3 0.3 25 H pz 0.1 0.1 0.0 0.4 0.1 0.0 25 H px 3.1 2.4 0.0 0.1 0.0 0.0 25 H py 0.1 0.0 0.1 0.2 0.1 0.0 26 H pz 0.1 0.0 0.1 0.3 0.0 0.1 26 H px 5.1 0.0 0.4 0.0 0.6 0.1 27 H pz 0.0 1.0 0.1 0.2 0.8 0.2 27 H px 4.4 2.7 0.1 0.0 0.1 0.1 27 H py 0.0 0.4 0.0 0.1 0.1 0.6 28 H pz 0.9 2.0 0.1 0.2 0.1 0.1 28 H px 0.2 5.6 2.4 0.0 0.1 0.0 28 H py 0.2 0.0 4.4 0.3 0.2 0.3 29 H s 0.1 0.1 0.3 0.0 0.0 0.1 29 H pz 0.4 0.4 0.4 0.6 0.5 0.8 29 H px 0.0 1.0 0.0 0.0 0.1 0.1 29 H py 0.2 0.1 2.3 0.7 0.3 0.1 30 H s 0.0 0.0 0.2 0.0 0.0 0.0 30 H pz 1.1 1.7 4.7 0.1 0.1 0.0 30 H px 0.2 0.0 1.8 0.3 0.2 0.1 30 H py 0.0 0.0 1.7 0.5 0.5 0.6 31 H s 0.0 0.1 0.2 0.0 0.0 0.0 31 H pz 0.2 0.0 0.0 0.2 0.1 0.3 31 H px 0.4 0.4 8.3 0.4 0.3 0.1 31 H py 0.1 1.0 0.0 0.4 0.5 0.5 32 H pz 1.5 0.2 0.3 0.2 0.0 0.0 32 H px 0.0 0.2 0.0 0.0 0.0 0.0 32 H py 0.1 0.8 0.0 0.0 0.0 0.0 246 247 248 249 250 251 2.33600 2.35249 2.36384 2.37249 2.38179 2.41056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 1.0 0.3 0.2 0.2 0 C pz 0.1 0.0 0.4 0.1 0.1 0.0 0 C px 0.0 0.0 0.2 0.1 0.0 0.0 0 C dz2 0.4 0.0 3.0 1.0 0.2 0.2 0 C dxz 0.5 0.2 2.7 0.8 0.1 0.0 0 C dyz 0.9 0.1 2.5 0.3 0.0 0.2 0 C dx2y2 0.0 0.1 0.8 0.0 1.4 0.3 0 C dxy 0.0 0.1 0.0 0.1 0.9 0.0 1 C s 0.0 0.0 0.3 0.1 0.5 0.0 1 C pz 0.2 0.2 0.5 0.1 0.1 0.0 1 C px 0.0 0.0 0.2 0.3 0.1 0.0 1 C py 0.1 0.0 0.1 0.1 0.1 0.0 1 C dxz 1.3 0.2 2.4 0.5 0.3 0.0 1 C dyz 0.7 0.1 0.3 0.1 0.4 0.0 1 C dx2y2 0.1 0.0 0.1 0.0 0.2 0.3 1 C dxy 0.0 0.0 0.0 0.1 0.4 0.0 2 C s 0.5 0.3 2.5 0.4 0.2 0.0 2 C pz 0.1 0.0 0.4 0.1 0.2 0.0 2 C px 0.3 0.1 0.2 0.0 0.0 0.0 2 C dz2 1.2 0.2 4.4 0.6 1.3 0.0 2 C dxz 1.8 0.6 4.4 1.0 0.0 0.3 2 C dyz 0.0 0.0 0.7 0.0 1.2 0.4 2 C dx2y2 0.5 0.1 0.7 0.2 0.2 0.1 2 C dxy 0.0 0.0 0.3 0.1 0.0 0.0 3 C s 1.6 0.1 0.2 0.1 0.4 0.8 3 C pz 0.5 0.1 0.1 0.0 0.1 0.0 3 C px 0.0 0.1 0.2 0.0 0.0 0.3 3 C py 0.3 0.1 0.5 0.1 0.2 0.4 3 C dz2 1.3 0.0 0.9 0.1 0.7 3.0 3 C dxz 0.3 0.2 0.9 0.1 0.0 0.2 3 C dyz 0.4 0.2 2.5 0.2 0.4 0.4 3 C dx2y2 0.0 0.4 0.0 0.1 6.0 0.0 3 C dxy 0.4 0.7 0.1 0.0 0.2 0.4 4 C s 0.0 0.2 0.3 0.2 1.0 0.1 4 C pz 0.1 0.2 0.1 0.0 0.3 0.1 4 C px 0.7 0.0 0.1 0.2 1.1 0.0 4 C py 0.0 0.1 0.2 0.1 0.2 0.0 4 C dz2 2.9 0.5 0.0 0.8 0.3 0.3 4 C dxz 1.5 0.4 0.0 0.0 1.9 0.0 4 C dyz 0.5 0.4 0.0 0.2 1.0 0.1 4 C dx2y2 0.1 0.2 0.0 0.3 1.2 0.8 4 C dxy 1.5 0.8 1.9 0.7 0.6 0.9 5 C s 0.1 0.0 0.0 0.0 0.1 0.0 5 C pz 0.0 0.0 0.1 0.0 0.2 0.2 5 C px 0.2 0.0 0.4 0.1 0.3 0.1 5 C py 0.1 0.1 0.0 0.0 0.0 0.0 5 C dz2 0.0 0.3 0.2 4.2 3.9 0.6 5 C dxz 0.4 3.4 0.5 2.3 1.4 0.0 5 C dyz 1.4 0.3 0.0 5.7 0.3 0.1 5 C dx2y2 2.7 0.0 0.1 3.6 0.0 1.1 5 C dxy 0.1 16.3 3.6 1.5 0.7 0.2 6 C s 0.1 0.0 0.0 0.0 0.1 0.0 6 C pz 0.1 0.0 0.2 0.3 1.0 0.1 6 C px 0.4 0.0 0.2 0.1 0.3 0.2 6 C py 0.1 0.1 0.2 0.0 0.2 0.0 6 C dz2 0.4 0.2 1.5 7.1 3.4 0.0 6 C dxz 0.0 3.7 0.5 0.3 0.6 0.2 6 C dyz 6.3 0.0 2.1 1.5 0.4 0.0 6 C dx2y2 1.4 0.9 1.0 0.3 0.1 0.0 6 C dxy 1.5 12.5 2.7 4.0 0.0 0.5 7 C s 0.3 0.2 0.2 0.3 0.7 0.1 7 C pz 0.1 0.2 0.2 0.1 0.2 0.0 7 C px 0.6 0.0 0.1 0.2 1.1 0.0 7 C py 0.0 0.2 0.1 0.0 0.2 0.0 7 C dz2 0.4 0.1 0.8 0.9 0.0 0.0 7 C dxz 0.9 0.4 0.7 0.2 0.0 0.2 7 C dyz 0.7 0.1 0.1 1.6 1.0 0.1 7 C dx2y2 4.8 0.3 1.0 0.0 0.2 1.0 7 C dxy 3.0 2.4 0.1 0.0 3.8 0.0 8 C pz 0.3 0.1 0.0 0.1 0.1 0.0 8 C px 0.4 0.1 0.0 0.0 0.1 0.1 8 C py 0.3 0.0 0.0 0.0 0.0 0.0 8 C dz2 0.5 1.1 0.2 7.7 0.0 0.1 8 C dxz 0.3 4.2 0.7 0.6 2.3 0.1 8 C dyz 0.5 0.8 1.7 1.8 3.5 0.3 8 C dx2y2 0.0 0.0 0.7 2.0 1.7 0.0 8 C dxy 0.2 14.4 0.0 5.7 0.0 0.1 9 C s 0.1 0.0 0.0 0.0 0.2 0.0 9 C pz 0.0 0.3 0.2 0.1 1.0 0.0 9 C px 0.1 0.2 0.0 0.0 0.3 0.1 9 C py 0.0 0.0 0.1 0.1 0.2 0.0 9 C dz2 1.1 0.0 4.3 1.1 2.4 0.3 9 C dxz 0.1 2.4 0.0 2.1 0.1 0.4 9 C dyz 0.2 0.4 0.4 3.7 0.7 0.9 9 C dx2y2 1.2 0.6 0.2 0.9 0.3 0.0 9 C dxy 2.6 11.6 0.6 5.6 1.0 0.1 10 C s 0.6 0.2 0.0 0.1 0.4 0.0 10 C pz 0.1 0.0 0.0 0.1 0.0 0.2 10 C px 0.0 0.0 0.0 0.0 0.1 0.2 10 C py 0.4 0.6 0.0 0.0 0.7 0.8 10 C dz2 2.6 0.1 0.0 0.2 0.5 0.1 10 C dxz 0.0 0.2 0.1 0.0 0.3 1.2 10 C dyz 1.2 0.1 0.1 0.1 0.1 0.4 10 C dx2y2 0.6 0.1 0.1 0.1 1.2 0.0 10 C dxy 1.2 0.0 0.0 0.2 0.2 3.0 11 C s 0.1 0.3 0.1 0.1 2.0 1.8 11 C pz 0.5 0.1 0.1 0.1 0.0 0.3 11 C px 0.1 0.0 0.0 0.0 0.2 1.5 11 C py 0.0 0.2 0.1 0.0 0.2 0.0 11 C dz2 0.3 0.0 0.2 0.0 2.7 1.8 11 C dxz 2.6 0.2 0.3 0.4 0.3 4.9 11 C dyz 0.2 0.0 0.0 0.0 0.0 0.2 11 C dx2y2 0.0 0.7 0.1 0.1 2.0 0.9 11 C dxy 0.0 0.5 0.0 0.0 0.1 10.9 12 C s 0.5 0.0 0.0 0.2 0.2 0.9 12 C pz 0.0 0.1 0.0 0.0 0.1 0.1 12 C px 0.1 0.0 0.0 0.1 0.0 0.0 12 C py 0.1 0.2 0.0 0.1 0.1 0.5 12 C dz2 3.0 0.0 0.3 0.1 0.1 10.4 12 C dxz 2.5 0.0 0.1 0.3 0.1 0.8 12 C dyz 0.3 0.5 0.2 0.1 1.1 0.8 12 C dx2y2 0.2 0.3 0.0 0.0 0.0 0.4 12 C dxy 0.3 0.0 0.0 0.1 0.2 0.0 13 O s 0.6 0.3 0.1 0.0 0.2 1.1 13 O pz 0.6 0.0 0.1 0.0 0.1 1.1 13 O py 0.2 0.0 0.0 0.0 0.0 0.9 13 O dxz 0.1 0.0 0.0 0.0 0.0 0.0 13 O dyz 0.5 0.0 0.2 0.0 0.0 2.1 13 O dx2y2 0.4 0.0 0.0 0.0 0.0 0.9 13 O dxy 0.7 0.1 0.1 0.1 0.1 0.0 14 O s 0.2 0.1 0.1 0.0 0.0 0.6 14 O pz 0.3 0.0 0.1 0.0 0.1 0.5 14 O py 0.0 0.0 0.0 0.0 0.0 0.2 14 O dz2 0.2 0.1 0.1 0.0 0.2 0.6 14 O dxz 0.0 0.0 0.0 0.0 0.0 0.3 14 O dyz 0.0 0.2 0.0 0.0 0.5 0.3 14 O dx2y2 0.0 0.0 0.1 0.0 0.1 0.5 15 H pz 0.0 0.0 1.4 0.6 0.0 0.1 15 H px 0.0 0.0 0.2 0.1 0.0 0.0 15 H py 0.2 0.1 0.1 0.1 1.1 0.0 16 H s 0.0 0.0 0.1 0.0 0.0 0.0 16 H pz 0.0 0.0 1.4 0.5 0.0 0.1 16 H px 0.0 0.0 1.0 0.3 0.0 0.0 16 H py 0.4 0.0 1.1 0.1 0.2 0.1 17 H pz 1.0 0.1 3.1 0.7 0.1 0.0 17 H px 0.0 0.0 0.4 0.1 0.2 0.0 17 H py 0.0 0.0 0.3 0.0 0.5 0.1 18 H pz 0.1 0.1 0.5 0.1 0.2 0.0 18 H px 0.0 0.0 0.6 0.4 0.0 0.0 18 H py 0.8 0.2 0.3 0.1 1.8 0.0 19 H s 0.0 0.0 0.1 0.0 0.0 0.0 19 H px 1.8 0.4 3.8 0.6 0.1 0.1 19 H py 0.0 0.0 0.7 0.1 1.4 0.1 20 H pz 0.1 0.0 0.8 0.1 0.7 0.1 20 H px 0.5 0.3 1.7 0.2 0.0 0.0 20 H py 0.0 0.0 0.6 0.1 0.1 0.0 21 H s 0.1 0.0 0.1 0.0 0.0 0.0 21 H pz 0.7 0.2 2.3 0.3 0.3 0.0 21 H px 1.0 0.2 2.3 0.4 0.1 0.0 21 H py 0.0 0.0 0.2 0.0 0.1 0.0 22 H s 0.2 0.0 0.0 0.0 0.0 0.1 22 H pz 2.2 0.0 0.6 0.3 0.4 1.7 22 H px 0.2 0.3 0.0 0.0 1.0 0.5 22 H py 0.0 0.0 1.5 0.1 1.1 0.6 23 H s 0.0 0.0 0.1 0.0 0.0 0.1 23 H pz 1.0 0.0 1.7 0.3 0.5 2.3 23 H px 0.1 0.7 0.1 0.0 0.5 0.1 23 H py 0.2 0.2 0.0 0.0 1.2 0.1 24 H pz 0.1 0.0 0.3 0.3 1.3 0.5 24 H px 0.1 0.1 0.5 0.5 0.8 0.3 24 H py 0.3 0.5 0.5 3.5 0.0 0.1 25 H pz 0.6 0.0 0.1 1.6 1.0 0.5 25 H px 0.2 0.0 0.5 0.0 0.1 0.2 25 H py 1.1 0.4 1.5 1.9 0.1 0.0 26 H s 0.1 0.0 0.0 0.0 0.0 0.0 26 H pz 1.6 0.0 0.0 2.0 0.1 0.0 26 H px 0.0 0.3 0.5 0.0 0.5 0.0 26 H py 0.4 0.0 0.6 2.3 1.7 0.1 27 H s 0.0 0.0 0.0 0.0 0.1 0.0 27 H pz 0.0 0.3 0.7 0.2 1.1 0.0 27 H px 0.4 0.1 0.0 0.0 0.2 0.0 27 H py 0.6 0.1 0.6 3.0 0.0 0.6 28 H pz 0.0 0.0 0.0 0.0 0.0 0.2 28 H px 0.8 0.0 0.0 0.1 0.3 0.0 28 H py 0.0 0.7 0.0 0.0 0.9 0.6 29 H s 0.1 0.0 0.0 0.0 0.1 0.0 29 H pz 0.4 0.4 0.3 0.0 2.2 0.2 29 H px 0.5 0.2 0.3 0.0 0.0 8.5 29 H py 0.0 0.3 0.1 0.0 0.4 0.1 30 H s 0.0 0.0 0.0 0.0 0.0 0.4 30 H pz 1.7 0.3 0.2 0.2 0.1 2.3 30 H px 0.4 0.2 0.0 0.0 0.7 2.1 30 H py 0.0 0.6 0.0 0.0 0.5 1.9 31 H s 0.0 0.0 0.0 0.0 0.1 0.0 31 H pz 0.2 0.1 0.0 0.0 2.1 0.2 31 H px 0.6 0.7 0.0 0.1 0.2 1.4 31 H py 0.1 0.4 0.2 0.0 0.4 0.7 32 H s 0.1 0.0 0.0 0.0 0.0 0.2 32 H pz 1.2 0.0 0.2 0.0 0.1 2.4 32 H px 0.1 0.0 0.0 0.0 0.0 0.2 32 H py 0.3 0.0 0.0 0.0 0.0 0.0 252 253 254 255 256 257 2.42780 2.44220 2.46276 2.49381 2.50826 2.52636 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 5.9 0.0 0.7 0.4 0.0 1.0 0 C pz 0.6 0.2 0.2 0.2 0.0 0.2 0 C py 0.0 1.2 0.0 0.3 0.0 0.0 0 C dz2 0.4 5.3 0.2 2.1 0.0 0.1 0 C dxz 1.1 1.8 0.5 1.0 0.0 3.5 0 C dyz 3.0 0.8 2.6 0.3 0.1 7.0 0 C dx2y2 9.8 1.4 0.9 0.0 0.0 0.0 0 C dxy 0.6 4.8 0.2 1.9 0.0 0.7 1 C s 0.3 0.4 0.6 0.1 0.0 0.8 1 C pz 0.4 0.0 0.3 0.2 0.0 0.7 1 C px 0.7 0.2 0.1 0.0 0.0 0.7 1 C py 0.1 0.7 0.7 0.1 0.0 0.7 1 C dz2 0.9 3.7 0.6 0.1 0.0 0.1 1 C dxz 0.1 0.1 0.2 0.0 0.0 0.2 1 C dyz 0.0 1.5 0.2 0.0 0.0 0.0 1 C dx2y2 5.0 1.3 2.0 0.4 0.0 2.6 1 C dxy 0.0 0.2 0.2 0.1 0.0 0.0 2 C s 0.8 2.7 0.3 0.2 0.0 0.1 2 C pz 0.0 0.1 0.1 0.0 0.0 0.1 2 C px 0.5 0.6 0.0 0.3 0.0 0.0 2 C py 0.1 0.0 0.4 0.2 0.0 0.2 2 C dz2 1.1 4.7 0.8 0.0 0.0 0.8 2 C dxz 4.0 0.1 1.0 3.5 0.1 0.4 2 C dyz 5.1 1.7 0.1 1.2 0.1 1.0 2 C dx2y2 2.7 1.3 0.1 0.7 0.0 0.0 2 C dxy 0.0 2.5 2.1 0.0 0.2 7.0 3 C s 0.3 1.0 0.2 0.0 0.1 0.1 3 C pz 0.0 0.1 0.4 0.0 0.0 0.0 3 C px 0.7 1.0 0.1 0.4 0.0 0.6 3 C py 0.1 0.1 0.4 0.0 0.0 0.0 3 C dz2 3.4 1.6 2.7 0.9 0.0 2.4 3 C dxz 0.0 0.0 1.3 2.1 0.0 1.7 3 C dyz 1.1 2.4 0.0 1.9 0.0 0.1 3 C dx2y2 0.0 0.1 0.1 0.2 0.1 0.0 3 C dxy 1.3 0.2 1.6 3.0 0.0 1.6 4 C s 0.1 0.1 0.4 0.1 0.1 0.3 4 C pz 0.0 0.4 0.1 1.2 0.1 0.4 4 C px 0.1 0.1 0.1 0.0 0.1 0.1 4 C py 0.0 0.2 0.0 0.2 0.0 0.1 4 C dz2 0.1 0.1 0.0 0.0 0.0 0.1 4 C dxz 0.0 2.2 0.6 3.6 0.0 2.3 4 C dyz 0.3 0.0 0.7 0.0 1.3 0.5 4 C dx2y2 0.2 0.3 0.4 0.8 0.1 0.1 4 C dxy 0.4 0.5 0.3 2.8 0.1 1.5 5 C s 0.0 0.2 0.0 0.1 0.0 0.0 5 C pz 0.1 0.7 0.0 1.3 0.1 0.0 5 C px 0.1 0.5 0.0 0.3 0.3 0.1 5 C py 0.0 0.1 0.0 0.4 0.0 0.0 5 C dz2 0.1 0.3 1.2 0.1 0.1 1.7 5 C dxz 0.4 0.0 0.0 1.2 0.0 0.0 5 C dyz 0.4 0.1 0.4 0.4 0.1 0.2 5 C dx2y2 0.1 0.4 0.8 0.2 0.0 0.0 5 C dxy 0.0 0.0 0.6 0.0 0.3 0.0 6 C s 0.1 0.0 0.0 0.1 0.1 0.0 6 C pz 0.1 0.1 0.2 0.8 0.1 0.3 6 C px 0.0 0.2 0.0 0.1 0.2 0.1 6 C py 0.0 0.0 0.1 0.2 0.0 0.1 6 C dz2 0.0 0.1 1.2 1.2 0.0 0.0 6 C dxz 0.1 0.4 0.3 1.1 0.2 0.0 6 C dyz 0.3 0.7 1.4 0.8 0.0 0.0 6 C dx2y2 0.0 0.2 0.0 0.6 0.5 0.1 6 C dxy 0.0 0.0 0.6 0.0 0.3 0.0 7 C s 0.2 0.3 0.6 0.2 1.6 0.2 7 C pz 0.0 0.4 0.0 0.9 0.6 0.2 7 C px 0.0 0.0 0.1 0.1 0.3 0.1 7 C py 0.0 0.1 0.1 0.3 0.1 0.1 7 C dz2 0.0 0.0 0.3 0.0 0.4 0.1 7 C dxz 0.3 1.0 0.5 7.2 0.6 0.2 7 C dyz 0.7 0.3 1.0 0.0 0.7 0.0 7 C dx2y2 0.3 0.5 1.9 0.6 2.7 0.6 7 C dxy 0.4 0.5 0.8 0.7 0.0 2.2 8 C s 0.0 0.0 0.1 0.1 0.2 0.0 8 C pz 0.0 0.5 0.1 1.6 0.4 0.1 8 C px 0.0 0.1 0.2 0.3 0.4 0.4 8 C py 0.0 0.1 0.0 0.4 0.0 0.0 8 C dz2 0.7 0.0 2.9 0.1 0.2 0.0 8 C dxz 0.2 0.1 0.1 0.6 0.1 0.2 8 C dyz 0.1 0.0 0.5 0.0 0.7 0.2 8 C dx2y2 0.0 0.1 1.8 0.0 0.1 0.0 8 C dxy 0.1 0.2 0.4 0.0 0.3 0.3 9 C s 0.0 0.0 0.0 0.0 0.3 0.0 9 C pz 0.1 0.2 0.2 0.8 0.0 0.2 9 C px 0.0 0.1 0.1 0.1 0.2 0.1 9 C py 0.0 0.1 0.1 0.2 0.0 0.1 9 C dz2 0.2 0.0 0.5 0.8 0.2 0.9 9 C dxz 0.0 0.2 0.3 1.1 0.2 0.0 9 C dyz 0.0 0.2 1.8 1.8 0.0 0.1 9 C dx2y2 0.3 0.0 0.2 1.3 0.1 0.3 9 C dxy 0.2 0.2 0.4 0.1 0.3 0.3 10 C s 0.1 0.0 0.1 0.1 0.8 0.1 10 C pz 0.0 0.0 0.1 0.0 0.7 0.2 10 C px 0.1 0.1 0.5 0.0 0.1 0.3 10 C py 0.1 0.0 0.3 0.1 0.0 0.0 10 C dz2 0.0 0.2 0.0 1.2 14.1 0.2 10 C dxz 0.1 0.6 0.0 3.5 1.3 0.5 10 C dx2y2 0.0 0.0 1.0 0.0 0.7 1.3 10 C dxy 0.3 0.2 0.6 0.1 0.4 2.4 11 C s 0.0 0.0 1.9 0.1 2.8 1.7 11 C pz 0.0 0.1 0.0 0.2 0.1 0.0 11 C px 0.3 0.3 0.3 0.2 0.1 0.2 11 C py 0.1 0.0 0.1 0.0 0.1 0.0 11 C dz2 1.4 0.5 7.5 0.0 0.1 3.1 11 C dxz 0.3 0.3 0.1 0.2 3.8 1.2 11 C dyz 0.0 0.0 0.0 0.1 1.2 0.6 11 C dx2y2 0.0 0.0 1.1 0.0 0.5 0.1 11 C dxy 1.9 1.2 4.3 0.2 1.4 1.4 12 C s 0.1 0.0 0.0 0.0 0.1 0.0 12 C pz 0.0 0.0 0.0 0.1 0.6 0.0 12 C px 0.0 0.0 0.0 0.0 0.1 0.0 12 C py 0.1 0.0 0.0 0.0 0.1 0.0 12 C dz2 1.0 0.2 0.0 0.0 5.0 0.1 12 C dyz 0.1 0.1 0.0 0.4 7.1 0.0 12 C dx2y2 0.1 0.0 0.0 0.2 0.0 0.0 12 C dxy 0.0 0.0 0.0 0.0 0.5 0.0 13 O s 0.1 0.0 0.0 0.0 1.8 0.0 13 O pz 0.1 0.0 0.0 0.0 1.5 0.0 13 O py 0.1 0.0 0.0 0.0 0.5 0.0 13 O dxz 0.0 0.0 0.0 0.0 1.4 0.1 13 O dyz 0.3 0.3 0.0 0.4 1.7 0.0 13 O dx2y2 0.0 0.2 0.1 1.7 0.1 0.0 13 O dxy 0.0 0.0 0.0 0.2 4.4 0.2 14 O s 0.1 0.0 0.0 0.0 0.2 0.0 14 O pz 0.0 0.0 0.0 0.0 0.4 0.0 14 O py 0.0 0.0 0.0 0.0 0.4 0.0 14 O dz2 0.1 0.2 0.0 0.3 5.4 0.0 14 O dxz 0.1 0.0 0.0 0.0 0.4 0.1 14 O dyz 0.0 0.1 0.1 0.2 5.4 0.0 14 O dx2y2 0.1 0.1 0.0 0.1 0.5 0.0 15 H s 0.4 0.0 0.1 0.0 0.0 0.1 15 H pz 0.9 3.6 0.4 1.6 0.0 0.6 15 H px 0.2 0.0 0.2 0.0 0.0 1.6 15 H py 5.5 2.5 0.9 0.6 0.0 0.0 16 H s 0.1 0.0 0.0 0.1 0.0 0.1 16 H pz 2.5 0.2 0.3 1.1 0.0 0.1 16 H px 0.0 0.8 0.0 0.4 0.0 0.3 16 H py 0.1 3.3 0.5 0.5 0.0 1.5 17 H s 0.2 0.1 0.0 0.0 0.0 0.0 17 H pz 1.2 0.0 0.8 0.1 0.0 2.7 17 H px 0.6 0.9 0.0 0.5 0.0 0.0 17 H py 5.0 0.3 0.9 0.0 0.0 0.1 18 H s 0.1 0.2 0.4 0.1 0.0 0.9 18 H pz 0.1 0.6 0.8 0.1 0.0 3.3 18 H px 0.2 0.0 0.5 0.2 0.0 2.6 18 H py 0.5 1.6 3.8 0.5 0.0 1.3 19 H s 0.0 0.2 0.1 0.0 0.0 0.0 19 H pz 0.0 0.0 0.0 0.1 0.0 0.3 19 H px 1.6 0.0 1.5 1.6 0.0 0.8 19 H py 3.3 4.2 0.1 0.8 0.0 0.0 20 H s 0.1 0.2 0.0 0.0 0.0 0.0 20 H pz 1.7 0.9 0.0 0.6 0.0 0.1 20 H px 0.5 0.8 0.2 0.3 0.0 1.0 20 H py 0.7 3.5 0.1 0.1 0.0 0.1 21 H pz 0.7 0.0 0.7 0.8 0.0 0.1 21 H px 0.2 0.7 0.2 0.3 0.0 0.4 21 H py 0.3 0.3 1.2 0.0 0.1 2.7 22 H pz 0.8 1.7 0.4 0.1 0.0 0.4 22 H px 1.2 0.4 0.4 0.0 0.0 2.2 22 H py 0.5 0.9 0.8 1.1 0.0 0.1 23 H s 0.0 0.2 0.1 0.0 0.0 0.1 23 H pz 1.2 2.5 0.9 0.4 0.1 1.0 23 H px 1.3 0.2 0.1 3.3 0.0 0.6 23 H py 0.0 0.2 1.9 0.0 0.2 0.0 24 H s 0.0 0.1 0.0 0.4 0.0 0.1 24 H pz 0.1 0.2 0.1 0.7 0.0 0.0 24 H px 0.0 0.6 0.0 2.2 0.2 0.2 24 H py 0.0 0.0 0.6 0.1 0.0 0.4 25 H s 0.0 0.0 0.1 0.2 0.1 0.1 25 H pz 0.0 0.0 0.0 0.1 0.3 0.2 25 H px 0.0 0.6 0.3 1.9 0.0 0.2 25 H py 0.1 0.1 1.0 0.0 0.1 0.0 26 H s 0.0 0.1 0.0 0.3 0.0 0.0 26 H pz 0.0 0.1 0.8 0.6 0.1 0.1 26 H px 0.0 1.2 0.1 2.0 0.3 0.5 26 H py 0.0 0.0 0.6 0.3 0.1 0.0 27 H s 0.0 0.0 0.0 0.2 0.1 0.0 27 H pz 0.2 0.0 0.1 0.1 0.2 0.1 27 H px 0.0 0.6 0.1 2.5 0.3 0.5 27 H py 0.0 0.0 0.6 0.1 0.0 0.2 28 H s 0.0 0.0 0.1 0.0 0.2 0.2 28 H pz 0.2 0.1 0.2 0.0 4.0 0.2 28 H px 0.0 0.4 0.1 1.8 0.1 0.4 28 H py 0.1 0.0 0.9 0.0 0.1 0.7 29 H s 0.0 0.0 0.1 0.0 0.3 0.0 29 H pz 0.4 0.0 3.2 0.0 1.4 0.9 29 H px 1.0 1.0 0.7 0.4 2.8 0.1 29 H py 0.2 0.0 0.8 0.0 0.0 0.4 30 H s 0.0 0.1 0.0 0.0 0.0 0.3 30 H pz 0.1 0.2 0.0 0.2 1.1 0.6 30 H px 0.1 0.2 0.7 0.1 0.5 2.0 30 H py 0.1 0.1 0.3 0.0 0.3 0.3 31 H s 0.0 0.1 0.2 0.2 0.2 0.1 31 H pz 0.5 0.6 4.0 0.6 1.6 1.7 31 H px 0.1 0.0 0.1 0.2 0.0 0.2 31 H py 0.3 0.0 0.8 0.2 0.9 0.0 32 H s 0.0 0.0 0.0 0.0 0.3 0.0 32 H pz 0.3 0.1 0.0 0.1 2.2 0.0 32 H py 0.0 0.0 0.0 0.1 0.5 0.0 258 259 260 261 262 263 2.53984 2.57217 2.58135 2.61535 2.62281 2.64277 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.5 1.4 0.1 1.8 1.0 1.5 0 C pz 0.2 0.1 0.0 0.0 0.1 0.4 0 C py 0.1 0.0 0.0 0.2 0.0 0.2 0 C dz2 1.6 0.4 0.2 0.3 0.1 0.0 0 C dxz 0.6 1.8 0.3 2.4 0.6 1.8 0 C dyz 1.6 1.0 0.0 6.9 0.4 5.0 0 C dx2y2 0.4 0.2 0.1 0.0 0.3 0.2 0 C dxy 5.3 0.2 0.5 2.4 0.1 0.6 1 C s 0.1 0.3 0.0 0.1 0.1 0.1 1 C pz 0.0 0.1 0.0 0.1 0.1 0.1 1 C px 0.2 0.2 0.0 0.2 0.0 0.1 1 C py 0.2 0.0 0.0 0.0 0.1 0.0 1 C dz2 5.7 0.0 1.5 8.1 1.2 0.2 1 C dxz 0.3 0.6 0.0 0.8 1.4 4.3 1 C dyz 1.5 0.0 0.1 0.6 0.2 8.0 1 C dx2y2 2.1 1.9 0.3 2.1 3.4 0.1 1 C dxy 0.1 0.3 0.0 2.8 0.6 1.7 2 C s 1.9 0.2 0.5 3.2 0.1 0.7 2 C pz 0.0 0.0 0.0 0.4 0.0 0.0 2 C px 0.0 0.1 0.0 0.1 0.2 0.1 2 C py 0.0 0.0 0.0 0.1 0.0 0.5 2 C dz2 0.0 0.3 0.0 2.6 0.4 0.0 2 C dxz 0.0 0.0 0.0 1.6 0.5 7.3 2 C dyz 1.2 0.0 0.3 0.0 0.0 6.3 2 C dx2y2 0.0 0.1 0.0 1.0 0.6 1.6 2 C dxy 2.7 1.1 0.5 11.9 2.6 1.6 3 C s 3.0 0.6 0.3 0.6 1.2 1.8 3 C pz 0.2 0.1 0.0 0.0 0.0 0.8 3 C px 0.1 0.2 0.0 0.3 0.5 0.0 3 C py 0.2 0.2 0.0 0.1 0.2 0.1 3 C dz2 0.5 0.0 0.1 0.5 2.5 0.0 3 C dxz 1.1 0.0 0.7 0.1 3.4 2.3 3 C dyz 0.3 0.1 0.2 0.3 0.4 3.7 3 C dx2y2 6.5 1.0 0.9 0.6 1.1 2.1 3 C dxy 0.1 0.3 0.0 0.2 2.5 0.0 4 C s 2.5 0.0 0.7 0.9 1.5 0.1 4 C pz 0.2 0.0 0.0 0.1 0.0 0.1 4 C px 0.1 0.2 0.0 0.1 0.0 0.2 4 C py 0.0 0.1 0.0 0.1 0.0 0.1 4 C dz2 0.4 0.7 0.8 0.5 2.7 1.3 4 C dxz 0.2 0.4 0.2 0.1 1.7 0.1 4 C dyz 2.1 0.2 0.2 0.2 3.4 0.1 4 C dx2y2 5.3 1.2 1.4 1.5 0.2 1.5 4 C dxy 0.3 0.2 0.6 0.0 4.1 0.7 5 C s 0.4 0.0 0.0 0.7 1.1 0.5 5 C pz 0.3 0.0 0.0 0.1 0.0 0.1 5 C px 0.1 0.4 0.2 0.0 0.5 0.7 5 C dz2 0.3 1.4 0.0 0.4 2.0 0.6 5 C dxz 1.7 0.0 0.3 0.0 0.1 0.0 5 C dyz 1.0 0.5 0.9 0.4 1.7 0.3 5 C dx2y2 0.5 0.3 0.1 1.1 1.2 0.1 5 C dxy 0.0 0.8 0.6 0.0 0.0 0.1 6 C s 0.2 0.1 0.0 0.6 0.4 0.3 6 C pz 0.2 0.0 0.3 0.0 0.0 0.0 6 C px 0.3 0.1 0.1 0.1 1.3 0.1 6 C py 0.1 0.0 0.1 0.0 0.0 0.0 6 C dz2 0.3 2.4 0.0 0.0 0.2 0.3 6 C dxz 0.0 0.0 0.1 0.2 0.1 0.0 6 C dyz 0.2 1.4 0.1 0.6 0.1 0.1 6 C dx2y2 0.1 1.7 0.8 0.7 1.4 0.1 6 C dxy 0.4 1.5 0.0 0.3 0.0 0.1 7 C s 0.5 0.2 1.0 0.0 1.2 0.0 7 C pz 0.0 0.0 0.1 0.2 0.0 0.0 7 C px 0.2 0.4 0.0 0.0 0.1 0.0 7 C dz2 1.3 0.2 0.0 0.0 1.8 0.3 7 C dxz 0.3 3.1 0.0 0.1 0.1 0.7 7 C dyz 0.9 0.1 1.1 0.0 6.3 0.2 7 C dx2y2 0.2 0.4 1.2 0.1 0.0 0.0 7 C dxy 0.5 8.5 1.0 0.1 0.1 0.0 8 C s 0.0 0.1 0.1 0.4 0.9 0.0 8 C px 0.2 0.2 0.3 0.1 0.5 0.1 8 C dz2 0.1 4.3 0.2 0.1 0.4 0.0 8 C dxz 0.1 0.4 1.0 0.2 0.2 0.1 8 C dyz 0.5 1.9 0.9 0.1 0.3 0.0 8 C dx2y2 0.1 0.2 0.1 1.4 1.8 0.4 8 C dxy 0.4 0.4 0.0 0.0 1.0 0.0 9 C s 0.2 0.0 0.4 0.4 0.6 0.2 9 C pz 0.5 0.0 0.2 0.0 0.0 0.2 9 C px 0.1 0.5 0.1 0.2 1.0 0.1 9 C py 0.1 0.0 0.1 0.0 0.0 0.0 9 C dz2 0.0 1.3 0.0 0.0 0.6 0.6 9 C dxz 0.1 0.2 0.0 0.3 0.0 0.1 9 C dyz 0.0 0.6 0.1 0.6 0.0 0.0 9 C dx2y2 0.5 0.2 0.2 0.5 1.3 0.4 9 C dxy 0.0 0.6 0.8 0.1 1.5 0.1 10 C s 0.4 0.1 0.9 0.0 0.2 0.0 10 C pz 0.2 0.2 0.5 0.0 0.0 0.0 10 C px 0.1 0.4 0.0 0.0 0.0 0.0 10 C py 0.3 0.1 0.5 0.0 0.1 0.0 10 C dz2 1.3 0.9 2.4 0.0 0.1 0.0 10 C dxz 0.1 2.7 1.7 0.0 0.0 0.3 10 C dyz 0.4 0.4 2.5 0.0 0.2 0.0 10 C dx2y2 0.4 3.5 6.4 0.0 0.3 0.1 10 C dxy 0.0 3.4 1.2 0.0 1.5 0.0 11 C s 0.6 2.5 5.0 0.0 0.1 0.0 11 C pz 0.1 0.2 0.2 0.0 0.0 0.0 11 C px 0.0 0.3 0.0 0.0 0.0 0.0 11 C dz2 0.3 1.4 1.7 0.0 0.6 0.1 11 C dxz 3.2 2.0 12.0 0.0 0.6 0.1 11 C dyz 1.3 0.6 5.4 0.0 0.0 0.0 11 C dx2y2 0.1 0.0 0.1 0.0 0.0 0.0 11 C dxy 0.5 0.4 1.4 0.0 1.8 0.2 12 C s 0.1 0.0 0.1 0.0 0.1 0.0 12 C px 0.0 0.1 0.0 0.0 0.0 0.0 12 C py 0.0 0.0 0.1 0.0 0.1 0.0 12 C dz2 0.0 0.1 0.0 0.0 0.3 0.0 12 C dxz 0.1 0.2 0.1 0.0 0.1 0.0 12 C dyz 0.1 0.0 0.2 0.0 0.0 0.0 12 C dx2y2 0.0 0.2 0.2 0.0 0.0 0.0 13 O s 0.0 0.0 0.1 0.0 0.0 0.0 13 O dz2 0.0 0.0 0.0 0.0 0.1 0.1 13 O dxz 0.0 0.0 0.0 0.0 0.1 0.4 13 O dyz 0.0 0.2 0.1 0.1 0.5 0.3 13 O dx2y2 0.2 0.6 2.1 0.3 0.1 1.9 13 O dxy 0.2 4.7 0.0 0.0 0.7 2.1 14 O dz2 0.1 0.0 0.1 0.0 0.0 0.0 14 O dxz 0.0 0.2 0.1 0.0 0.0 0.1 14 O dyz 0.0 0.0 0.1 0.0 0.2 0.0 14 O dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 14 O dxy 0.0 0.0 0.7 0.1 0.0 0.3 15 H s 0.0 0.2 0.0 0.3 0.2 0.0 15 H pz 1.4 1.1 0.2 0.3 0.5 0.0 15 H px 0.2 0.5 0.0 3.3 0.4 1.0 15 H py 0.4 0.0 0.0 0.5 0.1 0.1 16 H s 0.2 0.1 0.0 0.1 0.0 0.4 16 H pz 1.8 0.4 0.2 0.5 0.1 2.1 16 H px 0.1 0.3 0.0 0.0 0.2 0.7 16 H py 0.8 0.1 0.0 2.2 0.0 0.1 17 H s 0.0 0.1 0.0 0.0 0.2 0.2 17 H pz 0.0 0.7 0.0 1.7 0.2 0.4 17 H px 0.8 0.5 0.1 0.2 0.4 0.1 17 H py 0.0 0.4 0.0 0.1 0.7 1.4 18 H s 0.0 0.2 0.0 0.1 0.0 0.1 18 H pz 0.5 0.9 0.0 2.6 0.7 0.1 18 H px 0.6 0.7 0.0 1.7 0.2 1.6 18 H py 1.4 0.0 0.5 0.2 0.5 0.0 19 H s 0.1 0.0 0.0 0.8 0.1 0.0 19 H pz 1.2 0.1 0.3 6.7 0.9 0.0 19 H px 0.0 0.0 0.0 0.6 0.0 2.0 19 H py 0.4 0.1 0.1 0.1 0.0 0.4 20 H s 0.1 0.0 0.0 0.1 0.0 0.5 20 H pz 0.0 0.0 0.0 0.2 0.0 3.4 20 H px 0.6 0.1 0.1 3.5 0.6 0.1 20 H py 0.8 0.0 0.2 0.1 0.0 1.7 21 H s 0.1 0.1 0.0 0.2 0.1 0.0 21 H pz 0.1 0.0 0.1 0.1 0.2 1.9 21 H px 0.3 0.5 0.2 1.2 0.2 0.0 21 H py 0.6 0.2 0.1 2.5 0.5 0.3 22 H s 0.1 0.1 0.0 0.0 0.2 0.7 22 H pz 0.9 0.4 0.0 0.0 0.4 1.9 22 H px 0.6 0.2 0.2 0.4 1.6 0.0 22 H py 0.2 0.0 0.0 0.1 0.0 2.4 23 H s 0.3 0.1 0.0 0.1 0.6 0.0 23 H pz 0.2 0.1 0.0 0.0 0.4 0.2 23 H px 0.1 0.0 0.0 0.3 0.6 0.2 23 H py 3.5 0.0 0.5 0.4 2.5 0.0 24 H s 0.0 0.1 0.0 0.2 0.1 0.6 24 H pz 0.2 1.0 0.0 0.7 1.3 1.2 24 H px 0.0 0.1 0.0 0.1 0.0 0.3 24 H py 0.1 0.2 0.0 0.2 0.0 0.7 25 H s 0.0 0.0 0.2 0.0 0.3 0.0 25 H pz 0.0 0.6 0.4 0.0 1.2 0.1 25 H px 0.0 0.0 0.4 0.0 0.0 0.0 25 H py 0.1 0.7 0.0 0.0 0.6 0.0 26 H s 0.0 0.1 0.0 0.0 0.1 0.1 26 H pz 0.4 0.0 0.0 0.1 1.4 0.2 26 H py 0.0 1.5 0.1 0.0 0.1 0.2 27 H s 0.3 0.1 0.0 0.0 0.2 0.2 27 H pz 0.8 0.1 0.1 0.0 0.5 1.2 27 H px 0.8 0.0 0.0 0.0 0.1 0.0 27 H py 0.0 1.1 0.0 0.0 0.8 0.1 28 H s 0.4 0.2 0.6 0.0 0.1 0.0 28 H pz 0.7 0.2 1.2 0.0 0.5 0.0 28 H px 0.1 0.3 0.1 0.0 0.0 0.1 28 H py 1.2 0.7 4.6 0.0 0.0 0.0 29 H s 0.1 0.0 0.7 0.0 0.0 0.0 29 H pz 0.4 0.2 2.8 0.0 0.3 0.0 29 H px 0.0 0.2 0.1 0.0 0.2 0.0 29 H py 0.8 0.2 5.2 0.0 0.0 0.1 30 H s 0.0 0.6 0.3 0.0 0.0 0.0 30 H pz 0.9 0.8 2.6 0.0 0.1 0.0 30 H px 0.1 3.0 2.2 0.0 0.2 0.0 30 H py 0.1 0.1 0.1 0.0 0.4 0.1 31 H s 0.0 0.2 0.2 0.0 0.0 0.0 31 H pz 0.0 1.9 0.1 0.0 0.1 0.1 31 H px 1.0 0.0 4.8 0.0 0.1 0.0 31 H py 0.0 0.7 0.0 0.0 0.3 0.0 264 265 266 267 268 269 2.65334 2.66918 2.67280 2.68661 2.69461 2.70852 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.5 0.1 0.8 2.7 5.2 0.0 0 C pz 0.0 0.0 0.0 0.0 0.2 0.0 0 C px 0.1 0.0 0.1 0.2 1.0 0.0 0 C py 0.0 0.0 0.0 0.3 0.1 0.0 0 C dz2 0.1 0.1 0.4 0.2 5.3 0.0 0 C dxz 0.1 0.1 0.0 0.2 3.5 0.0 0 C dyz 0.0 0.0 0.6 0.2 0.1 0.0 0 C dx2y2 0.1 0.1 0.2 1.7 1.6 0.0 0 C dxy 0.0 0.3 0.4 1.4 0.7 0.0 1 C s 0.0 0.0 0.0 0.0 1.3 0.0 1 C dz2 0.3 0.1 0.2 0.2 0.0 0.0 1 C dxz 0.2 0.1 0.0 0.7 3.4 0.1 1 C dyz 0.1 0.0 0.3 0.8 0.0 0.1 1 C dx2y2 0.5 0.0 0.4 1.2 0.1 0.0 1 C dxy 0.0 0.3 0.8 3.1 1.9 0.0 2 C s 0.2 0.3 0.0 1.1 9.4 0.0 2 C pz 0.0 0.0 0.0 0.0 0.7 0.0 2 C px 0.0 0.0 0.0 0.1 0.5 0.0 2 C py 0.0 0.0 0.0 0.1 0.2 0.0 2 C dz2 0.1 0.0 0.0 0.1 1.6 0.0 2 C dxz 0.9 0.0 0.2 0.0 5.3 0.0 2 C dyz 0.3 0.0 0.1 0.7 0.1 0.1 2 C dx2y2 0.3 0.0 0.1 0.1 0.2 0.0 2 C dxy 0.3 0.0 1.4 2.4 1.1 0.1 3 C s 0.1 0.0 0.0 0.0 0.0 0.1 3 C pz 0.2 0.4 0.1 0.0 0.0 0.0 3 C px 0.0 0.0 0.0 0.2 0.0 0.0 3 C py 0.0 0.0 0.0 0.0 0.2 0.0 3 C dz2 0.1 0.0 0.1 2.7 0.2 0.0 3 C dxz 0.2 0.1 0.2 1.3 0.0 0.1 3 C dyz 0.0 0.2 0.4 0.5 0.4 0.1 3 C dx2y2 0.0 0.0 0.2 0.1 3.8 0.1 3 C dxy 0.3 0.1 0.1 7.3 0.0 0.0 4 C s 0.1 0.1 0.0 0.3 0.1 0.0 4 C pz 0.3 0.0 0.6 0.0 0.1 0.1 4 C px 0.0 0.0 0.0 0.3 0.1 0.0 4 C py 0.1 0.0 0.2 0.0 0.0 0.0 4 C dz2 0.0 3.3 0.4 5.3 0.0 0.2 4 C dxz 0.1 0.0 0.0 1.4 0.1 0.1 4 C dyz 0.2 5.8 1.4 1.3 0.1 0.0 4 C dx2y2 0.1 1.8 0.3 0.2 0.8 0.0 4 C dxy 0.1 0.4 0.2 4.5 0.1 0.1 5 C s 1.4 0.6 2.0 0.3 0.1 0.6 5 C pz 0.1 0.0 0.1 0.0 0.1 0.1 5 C px 0.1 0.0 0.5 0.6 0.1 0.1 5 C dz2 0.2 1.3 0.2 0.4 0.2 0.1 5 C dxz 0.7 2.4 0.0 1.0 0.1 0.0 5 C dyz 0.3 0.5 1.4 0.0 0.2 0.5 5 C dx2y2 3.0 2.5 4.3 1.0 0.3 0.6 5 C dxy 0.0 7.0 1.6 0.6 0.2 0.0 6 C s 1.2 0.2 3.1 1.7 0.4 0.2 6 C px 0.2 0.1 0.1 0.5 0.0 0.3 6 C dz2 0.2 2.4 0.2 0.1 0.1 0.1 6 C dxz 0.2 3.0 0.1 0.6 0.0 0.5 6 C dyz 0.5 0.5 2.4 1.9 0.2 0.7 6 C dx2y2 1.4 3.1 4.4 1.3 0.4 0.0 6 C dxy 0.0 4.3 3.7 0.6 0.1 0.4 7 C s 0.4 0.0 0.1 0.6 0.1 0.3 7 C pz 0.5 0.1 0.6 0.0 0.1 0.2 7 C px 0.0 0.0 0.0 0.1 0.0 0.2 7 C py 0.1 0.0 0.2 0.0 0.0 0.0 7 C dz2 0.2 7.6 1.9 0.7 0.1 0.1 7 C dxz 1.2 0.0 0.0 0.1 0.1 0.6 7 C dyz 0.1 2.6 0.0 4.4 0.0 0.1 7 C dx2y2 0.3 2.4 0.1 0.0 0.0 1.9 7 C dxy 0.1 0.3 0.4 1.1 0.0 0.1 8 C s 2.2 0.8 1.6 0.5 0.1 0.9 8 C pz 0.1 0.0 0.0 0.0 0.0 0.1 8 C px 0.3 0.1 1.0 0.5 0.0 0.0 8 C dz2 0.2 1.0 0.0 1.0 0.0 0.0 8 C dxz 0.3 1.1 2.0 0.0 0.3 0.1 8 C dyz 2.1 1.7 0.0 0.1 0.1 0.4 8 C dx2y2 2.4 1.2 5.3 1.3 0.3 0.2 8 C dxy 0.0 8.9 0.5 0.1 0.0 0.1 9 C s 0.4 0.1 4.2 1.2 0.5 0.1 9 C px 0.4 0.3 0.2 0.6 0.0 0.0 9 C dz2 0.4 1.3 0.3 1.5 0.0 0.0 9 C dxz 0.2 1.6 1.8 0.1 0.0 0.1 9 C dyz 0.2 0.6 0.9 3.7 0.2 0.1 9 C dx2y2 2.1 0.1 9.1 0.1 0.5 0.3 9 C dxy 0.3 8.3 0.0 0.1 0.1 0.0 10 C s 0.1 0.0 0.0 0.1 0.0 0.2 10 C pz 0.0 0.1 0.2 0.0 0.0 0.3 10 C px 0.0 0.0 0.1 0.0 0.0 0.2 10 C dz2 0.0 0.4 0.0 0.0 0.0 0.0 10 C dxz 0.3 0.4 0.1 0.0 0.0 0.0 10 C dyz 0.0 0.0 0.4 0.0 0.1 0.5 10 C dx2y2 0.1 0.2 0.1 0.0 0.0 2.9 10 C dxy 0.5 0.7 0.3 0.8 0.0 1.3 11 C s 0.2 0.4 0.0 0.3 0.0 1.0 11 C pz 0.1 0.0 0.0 0.0 0.0 0.1 11 C px 0.0 0.1 0.0 0.1 0.0 0.0 11 C py 0.0 0.1 0.0 0.0 0.0 0.1 11 C dz2 0.0 1.3 0.1 0.1 0.0 0.7 11 C dxz 0.4 0.0 0.0 0.0 0.1 0.0 11 C dyz 0.2 0.0 0.1 0.0 0.1 0.2 11 C dx2y2 0.0 0.1 0.0 0.2 0.0 0.5 11 C dxy 0.2 0.3 0.3 0.7 0.0 1.9 12 C s 0.0 0.0 0.0 0.0 0.0 0.5 12 C px 0.2 0.0 0.1 0.0 0.0 0.1 12 C py 0.0 0.0 0.0 0.0 0.0 0.2 12 C dz2 0.3 0.2 0.0 0.1 0.0 0.0 12 C dxz 0.2 0.0 0.3 0.0 0.0 0.0 12 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 12 C dx2y2 0.1 0.1 0.1 0.0 0.0 0.8 12 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 13 O dz2 1.8 0.6 0.3 0.0 0.0 0.1 13 O dxz 7.2 0.3 5.6 0.1 0.0 3.0 13 O dyz 4.8 1.7 0.1 0.1 0.1 3.8 13 O dx2y2 8.9 2.0 0.1 0.0 0.3 50.6 13 O dxy 23.4 1.0 14.0 0.0 0.0 6.7 14 O s 0.0 0.0 0.0 0.0 0.0 0.3 14 O pz 0.0 0.0 0.0 0.0 0.0 0.1 14 O px 0.1 0.0 0.0 0.0 0.0 0.0 14 O py 0.0 0.0 0.1 0.0 0.0 0.4 14 O dz2 0.2 0.0 0.0 0.0 0.0 0.9 14 O dxz 3.0 0.3 0.6 0.1 0.0 0.1 14 O dyz 0.0 0.2 0.0 0.0 0.0 2.0 14 O dx2y2 0.7 0.2 0.6 0.1 0.0 0.3 14 O dxy 7.9 0.9 1.4 0.1 0.0 0.1 15 H s 0.2 0.0 0.2 0.2 0.9 0.0 15 H pz 0.3 0.1 0.2 0.8 0.4 0.0 15 H px 0.2 0.0 0.8 0.1 1.0 0.0 15 H py 0.4 0.0 0.4 0.1 2.7 0.0 16 H s 0.2 0.0 0.1 0.2 1.5 0.0 16 H pz 0.6 0.0 0.2 1.0 3.7 0.0 16 H px 0.2 0.0 0.1 0.0 3.4 0.0 16 H py 0.1 0.0 0.3 0.0 0.5 0.0 17 H s 0.1 0.0 0.1 0.9 0.5 0.0 17 H pz 0.0 0.0 0.1 0.1 0.0 0.0 17 H px 0.0 0.1 0.0 1.6 0.0 0.0 17 H py 0.7 0.0 0.2 2.6 2.2 0.0 18 H s 0.0 0.0 0.0 0.0 0.3 0.0 18 H pz 0.0 0.0 0.1 0.2 0.2 0.0 18 H px 0.0 0.0 0.2 0.0 0.2 0.0 18 H py 0.0 0.0 0.0 0.5 0.9 0.0 19 H s 0.0 0.0 0.0 0.0 0.9 0.0 19 H pz 0.1 0.0 0.1 0.1 1.5 0.0 19 H px 0.1 0.0 0.0 0.3 0.4 0.0 19 H py 0.0 0.1 0.0 0.1 2.2 0.0 20 H s 0.0 0.0 0.0 0.2 1.4 0.0 20 H pz 0.2 0.0 0.0 0.2 0.1 0.0 20 H px 0.2 0.0 0.1 0.0 0.1 0.0 20 H py 0.0 0.1 0.1 0.7 5.6 0.0 21 H s 0.0 0.0 0.0 0.2 1.8 0.0 21 H pz 0.3 0.0 0.0 0.0 1.5 0.0 21 H px 0.0 0.3 0.0 1.2 8.0 0.0 21 H py 0.1 0.0 0.4 0.2 0.0 0.0 22 H s 0.1 0.1 0.0 0.0 0.0 0.0 22 H pz 0.1 0.3 0.1 0.2 0.0 0.2 22 H px 0.0 0.1 0.0 0.8 0.1 0.0 22 H py 0.3 0.0 0.0 0.8 0.2 0.0 23 H s 0.1 0.2 0.0 0.0 0.1 0.0 23 H pz 0.2 0.2 0.1 0.3 0.0 0.1 23 H px 0.0 0.1 0.1 0.5 0.0 0.0 23 H py 0.1 0.3 0.0 0.6 0.3 0.0 24 H s 0.0 0.1 0.1 0.3 0.1 0.1 24 H pz 0.1 0.3 0.2 0.6 0.1 0.4 24 H px 0.0 0.0 0.2 0.0 0.0 0.2 24 H py 0.0 0.2 0.2 1.0 0.1 0.0 25 H s 0.0 0.0 0.2 0.5 0.0 0.1 25 H pz 0.2 0.0 0.6 2.1 0.2 0.2 25 H px 0.1 0.1 0.4 0.2 0.0 0.0 25 H py 0.0 0.0 0.3 0.0 0.0 0.2 26 H s 0.2 0.0 0.0 0.2 0.0 0.3 26 H pz 0.7 0.1 0.0 0.4 0.0 0.9 26 H px 0.0 0.1 0.2 0.0 0.0 0.3 26 H py 0.0 0.2 0.1 0.7 0.0 0.1 27 H s 0.0 0.0 0.2 0.5 0.2 0.0 27 H pz 0.0 0.0 0.7 2.1 0.6 0.0 27 H px 0.1 0.0 0.6 0.1 0.1 0.1 27 H py 0.0 0.0 0.4 0.0 0.1 0.0 28 H pz 0.0 0.0 0.4 0.2 0.0 0.1 28 H px 0.0 0.1 0.0 0.0 0.0 0.0 28 H py 0.0 0.4 0.0 0.0 0.0 0.1 29 H s 0.0 0.2 0.0 0.0 0.0 0.2 29 H pz 0.1 0.3 0.0 0.2 0.0 0.5 29 H px 0.3 0.4 0.0 0.0 0.0 0.4 29 H py 0.0 0.5 0.0 0.0 0.0 0.4 30 H s 0.0 0.0 0.0 0.1 0.0 0.1 30 H pz 0.3 0.0 0.0 0.0 0.0 0.0 30 H px 0.1 0.0 0.2 0.5 0.0 0.3 30 H py 0.0 0.1 0.1 0.2 0.0 0.7 31 H pz 0.1 0.1 0.0 0.1 0.0 0.0 31 H px 0.2 0.2 0.0 0.0 0.0 0.1 31 H py 0.0 0.4 0.0 0.0 0.0 0.4 32 H pz 0.0 0.0 0.0 0.0 0.0 0.6 32 H py 0.0 0.0 0.0 0.0 0.0 0.4 270 271 272 273 274 275 2.75598 2.77272 2.80641 2.82262 2.86518 2.87767 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.2 0.0 1.2 0.0 0 C pz 0.0 0.0 0.2 0.0 0.6 0.3 0 C px 0.0 0.0 0.2 0.0 2.0 0.0 0 C py 0.0 0.0 0.3 0.0 0.0 1.5 0 C dz2 0.0 0.0 0.7 0.0 0.6 1.6 0 C dxz 0.0 0.0 0.2 0.0 3.7 0.7 0 C dyz 0.0 0.0 0.1 0.0 0.2 0.2 0 C dx2y2 0.0 0.0 2.4 0.0 7.5 0.7 0 C dxy 0.0 0.0 2.2 0.1 1.0 2.8 1 C s 0.0 0.0 0.4 0.0 0.0 0.1 1 C pz 0.0 0.0 0.0 0.0 0.6 0.1 1 C px 0.0 0.0 0.4 0.0 0.6 0.0 1 C py 0.0 0.0 0.3 0.0 0.1 0.2 1 C dz2 0.1 0.0 1.5 0.0 3.6 2.1 1 C dxz 0.0 0.0 1.3 0.0 0.4 0.4 1 C dyz 0.0 0.0 0.8 0.0 1.3 0.0 1 C dx2y2 0.0 0.0 0.9 0.1 5.9 1.0 1 C dxy 0.0 0.0 5.1 0.1 0.0 0.6 2 C s 0.0 0.0 0.7 0.0 0.9 0.2 2 C pz 0.0 0.0 1.0 0.0 1.4 0.7 2 C px 0.0 0.0 0.0 0.0 0.6 0.0 2 C py 0.0 0.0 0.4 0.0 0.7 0.2 2 C dz2 0.0 0.0 0.8 0.0 2.6 0.2 2 C dxz 0.0 0.0 0.6 0.0 5.6 0.3 2 C dyz 0.0 0.0 5.5 0.1 0.3 3.7 2 C dx2y2 0.0 0.0 0.3 0.0 2.6 0.0 2 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 3 C s 0.0 0.0 3.0 0.0 0.0 0.9 3 C pz 0.0 0.0 0.2 0.0 0.3 0.2 3 C px 0.0 0.0 2.8 0.0 0.0 0.5 3 C py 0.0 0.0 0.1 0.0 0.4 1.6 3 C dz2 0.0 0.0 3.3 0.0 0.1 2.2 3 C dxz 0.1 0.0 0.3 0.0 0.6 0.0 3 C dyz 0.2 0.0 0.0 0.1 0.3 2.9 3 C dx2y2 0.0 0.1 10.7 0.1 0.1 0.0 3 C dxy 0.0 0.0 3.2 0.0 0.9 2.4 4 C s 0.0 0.0 1.0 0.0 0.1 1.5 4 C pz 0.3 0.0 0.0 0.0 0.2 0.1 4 C px 0.0 0.0 1.4 0.0 0.0 0.2 4 C py 0.1 0.0 0.1 0.0 0.1 0.0 4 C dz2 0.1 0.0 0.8 0.0 0.0 0.2 4 C dxz 0.0 0.0 0.0 0.2 5.4 0.7 4 C dyz 0.0 0.0 0.0 0.3 0.1 0.7 4 C dx2y2 0.0 0.0 1.6 0.1 0.0 0.5 4 C dxy 0.0 0.0 0.0 0.1 0.2 0.0 5 C s 1.3 0.2 1.0 0.0 0.5 0.2 5 C pz 1.9 0.4 0.5 0.0 0.2 0.1 5 C px 0.4 0.1 0.2 0.0 0.0 0.1 5 C py 0.5 0.1 0.1 0.0 0.1 0.0 5 C dz2 0.8 0.2 0.1 0.0 0.1 0.5 5 C dxz 1.2 1.1 0.6 0.0 0.3 1.0 5 C dyz 1.3 0.2 1.1 0.0 0.6 0.8 5 C dx2y2 0.1 0.0 0.0 0.1 0.0 0.1 5 C dxy 1.2 0.0 0.3 0.3 0.0 0.4 6 C s 2.3 0.0 0.0 0.3 0.0 1.0 6 C pz 2.2 0.2 0.1 0.0 0.4 0.0 6 C px 0.9 0.2 0.0 0.1 0.0 0.2 6 C py 0.5 0.1 0.0 0.0 0.1 0.0 6 C dz2 1.1 0.0 0.1 0.3 0.4 1.1 6 C dxz 3.8 0.0 0.1 0.0 0.5 1.5 6 C dyz 1.2 0.1 0.0 0.2 0.0 2.8 6 C dx2y2 0.1 0.0 0.2 0.1 1.1 0.0 6 C dxy 0.1 0.5 0.0 0.5 0.2 0.7 7 C s 0.1 0.7 0.2 0.3 0.0 1.7 7 C pz 0.2 0.6 0.0 0.0 0.2 0.0 7 C px 0.4 0.9 0.0 0.5 0.0 0.2 7 C dz2 0.8 1.9 0.2 0.0 0.0 0.4 7 C dxz 0.1 0.0 0.0 0.3 3.7 0.3 7 C dyz 0.0 0.0 0.2 0.4 0.1 1.0 7 C dx2y2 0.4 2.3 0.0 1.2 0.1 0.7 7 C dxy 0.4 0.7 0.0 0.1 1.1 0.1 8 C s 0.6 1.1 0.1 0.3 0.9 0.7 8 C pz 1.0 1.8 0.1 0.2 0.1 0.1 8 C px 0.3 0.5 0.1 0.1 0.0 0.2 8 C py 0.3 0.5 0.0 0.1 0.0 0.0 8 C dz2 1.0 0.0 0.1 0.2 0.5 0.7 8 C dxz 0.6 2.4 0.0 0.2 0.1 1.3 8 C dyz 0.1 1.5 0.1 0.0 0.5 1.7 8 C dx2y2 0.0 0.0 0.1 0.4 0.1 0.2 8 C dxy 0.6 0.2 0.0 0.5 0.0 0.3 9 C s 0.6 0.9 0.9 0.0 0.0 0.9 9 C pz 1.3 0.8 0.4 0.1 0.2 0.0 9 C px 0.4 0.2 0.4 0.0 0.0 0.1 9 C py 0.3 0.2 0.1 0.0 0.1 0.0 9 C dz2 0.2 0.7 0.5 0.0 0.4 0.9 9 C dxz 2.2 0.7 1.3 0.1 0.2 1.9 9 C dyz 0.8 0.3 0.3 0.0 0.4 2.9 9 C dx2y2 0.0 0.2 0.1 0.2 1.4 0.0 9 C dxy 0.2 0.3 0.2 0.0 0.0 0.6 10 C s 0.0 0.2 0.0 0.4 0.1 0.2 10 C pz 0.2 0.6 0.0 0.1 0.2 0.4 10 C px 0.2 0.5 0.0 0.7 0.0 0.2 10 C py 0.0 0.0 0.0 1.4 0.1 0.2 10 C dz2 1.5 5.0 0.0 1.0 0.0 0.4 10 C dxz 0.2 2.4 0.0 0.6 0.2 0.0 10 C dyz 2.4 4.7 0.0 0.7 0.5 2.0 10 C dx2y2 1.0 3.7 0.0 10.7 0.2 0.8 10 C dxy 1.8 2.7 0.0 0.7 0.0 0.6 11 C s 0.0 0.1 0.0 6.3 0.0 0.0 11 C pz 0.0 0.0 0.0 0.0 0.1 0.2 11 C px 0.0 0.0 0.0 0.3 0.2 0.0 11 C py 0.0 0.1 0.0 4.3 0.0 0.0 11 C dz2 0.3 1.2 0.0 6.4 0.2 0.1 11 C dxz 1.4 1.7 0.0 0.2 0.5 0.0 11 C dyz 0.6 0.8 0.0 0.6 0.0 1.3 11 C dx2y2 0.4 1.7 0.0 12.1 0.1 0.1 11 C dxy 1.3 2.2 0.0 9.4 0.1 0.3 12 C s 0.4 1.2 0.0 0.1 0.0 0.0 12 C pz 0.3 1.0 0.0 0.1 0.0 0.0 12 C px 0.1 0.4 0.0 0.0 0.0 0.0 12 C py 0.2 0.4 0.0 0.0 0.0 0.0 12 C dz2 0.3 0.6 0.0 0.0 0.0 0.0 12 C dxz 0.3 1.2 0.0 0.0 0.0 0.0 12 C dyz 0.1 0.3 0.0 0.0 0.0 0.0 12 C dx2y2 0.4 0.7 0.0 0.0 0.0 0.0 12 C dxy 0.2 0.4 0.0 0.0 0.2 0.1 13 O py 0.0 0.1 0.0 0.0 0.0 0.0 13 O dz2 0.8 1.3 0.0 0.0 0.1 0.0 13 O dxz 0.9 2.6 0.0 0.2 0.0 0.6 13 O dyz 2.6 4.1 0.0 0.0 0.0 0.0 13 O dx2y2 1.4 1.4 0.0 0.1 0.1 0.4 13 O dxy 0.5 4.3 0.0 0.1 0.6 0.2 14 O dz2 0.0 0.0 0.0 2.1 0.5 0.1 14 O dxz 0.2 1.4 0.0 0.8 1.3 2.3 14 O dyz 0.0 0.3 0.0 0.5 0.0 0.4 14 O dx2y2 0.2 0.5 0.0 0.0 0.0 0.3 14 O dxy 0.0 0.1 0.0 0.2 0.7 0.0 15 H s 0.0 0.0 0.1 0.0 2.0 0.2 15 H pz 0.0 0.0 0.5 0.0 1.7 0.3 15 H px 0.0 0.0 0.1 0.0 1.1 0.0 15 H py 0.0 0.0 0.0 0.0 1.8 0.0 16 H s 0.0 0.0 0.0 0.0 0.0 0.7 16 H pz 0.0 0.0 0.0 0.0 0.0 1.4 16 H px 0.0 0.0 0.1 0.0 0.3 0.0 16 H py 0.0 0.0 0.1 0.0 0.0 0.0 17 H s 0.0 0.0 0.5 0.0 0.7 1.5 17 H px 0.0 0.0 1.6 0.0 0.5 0.0 17 H py 0.0 0.0 0.7 0.0 1.5 3.0 18 H s 0.0 0.0 0.3 0.0 0.1 0.0 18 H pz 0.0 0.0 0.4 0.0 0.2 0.0 18 H px 0.0 0.0 0.5 0.0 0.0 0.0 18 H py 0.0 0.0 0.1 0.0 0.3 0.3 19 H s 0.0 0.0 1.5 0.0 0.8 0.9 19 H pz 0.0 0.0 1.9 0.0 1.2 0.9 19 H px 0.0 0.0 0.9 0.0 0.1 0.6 19 H py 0.0 0.0 0.9 0.0 0.9 0.5 20 H s 0.0 0.0 0.0 0.0 2.0 0.0 20 H pz 0.0 0.0 0.4 0.0 0.1 0.1 20 H px 0.0 0.0 0.1 0.0 0.2 0.0 20 H py 0.0 0.0 0.0 0.0 4.2 0.1 21 H s 0.0 0.0 0.2 0.0 0.2 0.0 21 H pz 0.0 0.0 0.0 0.0 0.3 0.0 21 H px 0.0 0.0 0.6 0.0 0.2 0.1 21 H py 0.0 0.0 0.1 0.0 0.0 0.0 22 H s 0.0 0.0 2.0 0.0 0.0 0.2 22 H pz 0.0 0.0 4.8 0.0 0.0 0.5 22 H px 0.0 0.0 0.6 0.0 0.2 0.0 22 H py 0.0 0.0 0.1 0.0 0.1 0.0 23 H s 0.0 0.0 1.3 0.0 0.2 2.4 23 H pz 0.0 0.0 2.7 0.0 0.3 2.4 23 H px 0.0 0.1 0.7 0.0 0.2 1.1 23 H py 0.0 0.0 0.6 0.0 0.0 1.5 24 H s 3.1 0.8 1.3 0.0 0.0 0.2 24 H pz 4.8 1.2 2.2 0.0 0.0 0.2 24 H px 2.5 0.3 0.5 0.0 0.1 0.5 24 H py 1.2 0.6 0.5 0.0 0.0 0.1 25 H s 4.5 0.0 0.1 0.4 0.2 0.1 25 H pz 6.7 0.0 0.0 0.5 0.7 0.0 25 H px 4.0 0.4 0.2 0.2 0.0 0.8 25 H py 1.9 0.0 0.0 0.1 0.2 0.0 26 H s 1.3 3.0 0.1 0.5 0.0 0.3 26 H pz 1.8 5.8 0.0 0.7 0.0 0.4 26 H px 1.7 1.6 0.4 0.1 0.1 0.8 26 H py 0.9 1.2 0.0 0.5 0.0 0.1 27 H s 2.1 1.5 1.4 0.0 0.0 0.1 27 H pz 3.5 2.2 2.0 0.0 0.2 0.0 27 H px 1.9 1.6 0.8 0.0 0.2 0.7 27 H py 0.6 0.6 0.5 0.0 0.1 0.0 28 H s 0.1 0.2 0.0 0.1 0.2 1.1 28 H pz 0.1 0.7 0.0 0.3 0.1 1.4 28 H px 0.1 0.0 0.0 0.1 0.4 0.7 28 H py 0.0 0.1 0.0 0.0 0.0 0.1 29 H s 0.0 0.0 0.0 2.5 0.0 0.1 29 H pz 0.0 0.0 0.0 5.1 0.0 0.3 29 H px 0.4 0.4 0.0 0.4 0.0 0.0 29 H py 0.0 0.2 0.0 2.4 0.0 0.0 30 H s 0.0 0.0 0.0 1.7 0.1 0.0 30 H pz 0.3 0.3 0.0 0.1 0.0 0.0 30 H px 0.0 0.1 0.0 4.9 0.3 0.0 30 H py 0.3 0.5 0.0 1.2 0.0 0.1 31 H s 0.0 0.1 0.0 2.0 0.3 0.1 31 H pz 0.0 0.0 0.0 3.5 0.4 0.0 31 H px 0.0 0.0 0.0 0.3 0.0 0.3 31 H py 0.7 1.8 0.0 2.4 0.2 0.0 32 H pz 0.1 0.1 0.0 0.2 0.0 0.0 32 H px 0.0 0.1 0.0 0.3 0.1 0.3 32 H py 0.0 0.0 0.0 0.1 0.0 0.1 276 277 278 279 280 281 2.89433 2.89785 2.90400 2.91516 2.92288 2.92946 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.1 0.1 0.0 0.1 0.0 0 C pz 0.0 0.0 0.1 2.6 0.2 0.0 0 C px 0.0 0.4 0.3 0.0 0.5 0.1 0 C py 1.1 0.5 1.8 0.1 0.6 0.0 0 C dz2 0.4 0.7 0.0 2.1 0.8 0.1 0 C dxz 0.0 0.1 1.7 6.3 0.6 0.3 0 C dyz 0.2 0.5 0.4 1.9 0.8 0.0 0 C dx2y2 1.2 0.5 5.4 0.2 0.6 0.3 0 C dxy 2.2 2.5 1.9 0.0 1.9 0.2 1 C s 0.0 0.0 0.2 0.1 0.0 0.0 1 C pz 0.0 0.0 0.5 0.3 0.0 0.1 1 C px 0.0 0.1 0.5 0.2 0.2 0.0 1 C py 0.1 0.2 0.1 0.0 0.1 0.0 1 C dz2 0.9 0.0 0.2 0.7 0.3 1.4 1 C dxz 0.0 0.4 5.1 3.4 0.2 0.4 1 C dyz 0.4 0.5 1.5 1.1 0.3 0.0 1 C dx2y2 0.0 2.9 2.0 0.9 2.6 0.1 1 C dxy 0.9 0.6 1.0 0.0 0.2 0.4 2 C s 0.0 0.0 0.1 0.1 0.0 0.1 2 C pz 0.3 0.0 0.0 0.3 0.0 0.3 2 C px 0.3 0.0 1.6 0.0 0.0 0.0 2 C py 0.2 0.2 0.3 0.2 0.0 0.0 2 C dz2 0.2 0.0 4.7 2.3 0.0 0.6 2 C dxz 0.6 0.3 2.0 0.0 0.8 0.6 2 C dyz 1.8 1.5 0.2 0.3 0.1 0.9 2 C dx2y2 0.1 0.4 1.2 0.5 0.0 0.2 2 C dxy 0.1 0.1 0.1 0.0 0.0 0.0 3 C s 0.2 0.3 0.0 0.2 0.2 0.0 3 C pz 0.1 0.0 0.9 0.7 0.6 0.0 3 C py 0.2 0.7 0.1 0.6 0.2 0.0 3 C dz2 1.1 0.7 0.8 0.1 1.4 0.0 3 C dxz 0.1 0.1 1.0 0.0 0.0 0.0 3 C dyz 0.0 0.1 1.5 5.1 0.6 0.1 3 C dx2y2 0.3 1.7 0.0 0.1 1.0 1.0 3 C dxy 0.1 1.7 1.7 0.4 1.5 0.0 4 C s 0.0 0.2 0.3 1.0 0.3 0.9 4 C pz 0.0 0.0 0.1 0.3 0.5 0.0 4 C px 0.0 0.0 0.2 0.6 0.1 0.3 4 C py 0.0 0.0 0.0 0.1 0.1 0.0 4 C dz2 0.0 0.0 0.4 0.0 0.3 0.9 4 C dxz 0.0 0.3 0.3 2.2 3.6 0.1 4 C dyz 0.0 0.1 0.0 0.8 0.2 2.5 4 C dx2y2 0.1 0.5 0.2 0.5 0.0 0.5 4 C dxy 0.0 0.8 0.7 0.1 2.0 0.1 5 C s 0.0 0.1 0.0 0.6 0.3 2.6 5 C pz 0.0 0.2 0.0 0.1 0.3 0.1 5 C px 0.0 0.1 0.1 0.6 0.1 0.2 5 C dz2 0.0 0.2 0.9 3.0 0.0 1.1 5 C dxz 0.0 0.0 0.8 3.2 0.0 0.8 5 C dyz 0.2 1.0 0.3 2.1 0.0 0.4 5 C dx2y2 0.0 0.0 0.4 0.3 0.0 6.8 5 C dxy 0.0 0.0 0.6 0.5 0.0 0.7 6 C s 0.0 0.1 0.1 0.1 0.5 2.6 6 C pz 0.0 0.1 0.1 0.1 0.1 0.0 6 C px 0.1 0.0 0.1 0.4 0.3 0.2 6 C dz2 0.1 0.1 0.3 1.4 3.2 1.1 6 C dxz 0.0 1.0 0.1 0.7 0.2 0.4 6 C dyz 0.0 0.6 0.1 1.2 1.7 0.4 6 C dx2y2 0.0 0.1 0.2 0.2 1.1 6.3 6 C dxy 0.0 0.3 0.1 0.1 0.0 0.0 7 C s 0.1 0.3 0.4 0.7 0.2 0.8 7 C pz 0.1 0.1 0.1 0.1 0.2 0.0 7 C px 0.0 0.1 0.2 0.7 0.2 0.3 7 C dz2 0.1 0.2 0.0 0.0 0.0 1.0 7 C dxz 0.0 1.5 1.5 0.7 2.4 0.1 7 C dyz 0.1 0.0 0.0 0.3 0.6 2.1 7 C dx2y2 0.1 0.0 0.3 0.1 0.1 0.2 7 C dxy 0.0 0.1 0.2 0.2 1.4 0.0 8 C s 0.1 0.4 0.2 0.1 0.3 2.3 8 C pz 0.0 0.0 0.0 0.0 0.3 0.1 8 C px 0.0 0.0 0.3 0.6 0.1 0.1 8 C py 0.0 0.0 0.0 0.0 0.1 0.0 8 C dz2 0.0 0.5 2.0 4.0 0.0 1.1 8 C dxz 0.0 0.1 1.2 2.5 0.0 0.7 8 C dyz 0.1 0.4 1.7 1.5 0.4 0.3 8 C dx2y2 0.0 0.2 0.6 1.2 0.4 6.2 8 C dxy 0.0 0.2 0.5 0.7 0.0 0.6 9 C s 0.0 0.3 0.1 0.1 0.7 3.4 9 C pz 0.0 0.0 0.0 0.2 0.3 0.0 9 C px 0.0 0.0 0.4 0.6 0.0 0.1 9 C py 0.0 0.0 0.0 0.0 0.1 0.0 9 C dz2 0.0 0.7 0.1 2.2 1.1 0.5 9 C dxz 0.0 0.0 0.3 0.8 1.1 0.6 9 C dyz 0.0 0.5 0.8 0.8 1.3 0.8 9 C dx2y2 0.0 0.1 0.1 0.7 0.1 5.7 9 C dxy 0.0 0.2 0.2 0.1 0.5 0.0 10 C s 0.2 0.8 0.1 0.0 0.3 0.0 10 C pz 0.4 1.2 0.2 0.0 0.2 0.0 10 C px 0.1 0.2 0.0 0.0 0.1 0.1 10 C py 0.5 0.9 0.2 0.0 0.3 0.0 10 C dz2 0.0 1.0 0.1 0.1 0.1 0.0 10 C dxz 0.1 0.2 0.0 0.0 0.9 0.1 10 C dyz 2.0 5.7 0.5 0.2 2.0 0.0 10 C dx2y2 0.3 0.7 0.0 0.1 0.0 0.3 10 C dxy 0.7 1.8 0.0 0.0 2.1 0.0 11 C pz 0.0 0.9 0.0 0.0 2.2 0.4 11 C px 0.0 0.1 0.2 0.1 0.4 0.0 11 C py 0.2 0.0 0.0 0.0 0.2 0.1 11 C dz2 0.5 0.1 0.1 0.1 1.1 0.2 11 C dxz 0.0 0.0 0.2 0.0 1.9 0.6 11 C dyz 0.6 4.3 0.0 0.0 6.3 0.6 11 C dx2y2 0.4 1.4 0.5 0.1 0.1 0.0 11 C dxy 0.1 0.3 0.0 0.1 0.1 0.4 12 C px 0.1 0.0 0.1 0.0 0.1 0.3 12 C dz2 0.0 0.2 0.0 0.0 0.2 0.0 12 C dxz 0.1 0.0 0.1 0.1 0.0 0.2 12 C dyz 0.0 0.1 0.0 0.0 0.0 0.3 12 C dx2y2 0.1 0.1 0.0 0.1 0.1 0.5 12 C dxy 1.0 0.2 0.0 0.3 1.0 0.8 13 O dz2 0.0 1.6 0.0 0.1 0.7 0.0 13 O dxz 7.2 0.0 1.5 0.1 0.0 1.3 13 O dyz 0.0 0.5 0.0 0.1 0.2 0.5 13 O dx2y2 0.6 0.2 0.1 0.0 0.1 0.7 13 O dxy 0.3 1.2 1.3 1.0 0.9 3.2 14 O px 0.4 0.3 0.0 0.0 0.0 0.1 14 O dz2 3.0 4.8 0.0 0.3 0.4 0.4 14 O dxz 36.7 13.5 2.7 0.2 0.0 0.2 14 O dyz 4.4 0.0 1.2 0.3 0.0 1.0 14 O dx2y2 4.2 0.8 1.6 0.2 1.8 1.3 14 O dxy 0.1 0.0 2.0 1.3 6.5 7.3 15 H s 0.3 0.9 0.6 1.3 1.3 0.0 15 H pz 0.4 1.0 0.6 0.9 1.1 0.0 15 H px 0.0 0.5 0.0 0.2 0.7 0.0 15 H py 0.2 0.5 0.8 1.4 0.8 0.0 16 H s 0.1 0.1 0.0 2.4 0.0 0.0 16 H pz 0.2 0.2 0.1 4.4 0.0 0.0 16 H py 0.0 0.0 0.1 0.3 0.0 0.0 17 H s 1.1 0.1 2.0 0.0 0.1 0.1 17 H pz 0.1 0.0 0.5 0.0 0.0 0.0 17 H px 0.1 0.1 0.4 0.1 0.0 0.0 17 H py 2.0 0.3 3.0 0.0 0.2 0.2 18 H s 0.2 0.0 1.7 0.5 0.0 0.0 18 H pz 0.1 0.0 1.1 0.6 0.0 0.0 18 H px 0.1 0.0 0.5 0.1 0.1 0.0 18 H py 0.3 0.0 1.5 0.3 0.0 0.0 19 H s 0.8 0.1 0.9 0.0 0.0 0.2 19 H pz 0.6 0.1 0.3 0.2 0.0 0.3 19 H px 0.4 0.2 0.4 0.0 0.0 0.0 19 H py 0.6 0.0 1.1 0.0 0.1 0.2 20 H s 0.0 0.3 0.1 0.4 0.0 0.0 20 H pz 0.0 0.1 0.1 0.1 0.1 0.0 20 H px 0.0 0.1 0.1 0.1 0.0 0.0 20 H py 0.1 0.5 0.1 0.5 0.0 0.0 21 H s 0.1 0.1 1.6 0.0 0.0 0.2 21 H pz 0.0 0.0 0.0 0.0 0.1 0.1 21 H px 0.2 0.1 3.2 0.0 0.0 0.3 21 H py 0.0 0.0 0.1 0.0 0.0 0.0 22 H s 0.3 0.2 0.6 0.1 0.9 0.0 22 H pz 0.5 0.4 0.6 0.1 1.2 0.0 22 H px 0.1 0.0 0.4 0.2 0.5 0.0 22 H py 0.1 0.0 0.1 0.1 0.0 0.0 23 H s 0.0 0.3 0.9 1.5 0.0 0.0 23 H pz 0.0 0.4 1.2 1.3 0.0 0.0 23 H px 0.0 0.0 0.1 1.3 0.2 0.0 23 H py 0.1 0.4 0.5 0.9 0.1 0.0 24 H s 0.0 0.3 0.0 0.1 0.0 0.6 24 H pz 0.1 0.3 0.0 0.0 0.0 1.9 24 H px 0.0 0.6 0.2 1.0 0.0 0.0 24 H py 0.0 0.1 0.0 0.0 0.0 0.4 25 H s 0.0 0.1 0.0 0.2 0.2 0.4 25 H pz 0.0 0.1 0.0 0.1 0.0 1.4 25 H px 0.1 0.0 0.2 0.7 1.4 0.0 25 H py 0.0 0.1 0.0 0.0 0.0 0.3 26 H s 0.0 0.3 0.1 0.1 0.3 0.5 26 H pz 0.0 0.2 0.0 0.0 0.5 1.7 26 H px 0.0 0.5 0.9 1.5 0.2 0.0 26 H py 0.0 0.1 0.0 0.0 0.1 0.4 27 H s 0.0 0.1 0.1 0.1 0.0 0.7 27 H pz 0.0 0.0 0.0 0.0 0.1 1.8 27 H px 0.0 0.4 0.1 0.9 0.2 0.0 27 H py 0.0 0.0 0.0 0.0 0.0 0.5 28 H s 1.0 3.2 0.3 0.1 1.1 0.0 28 H pz 1.5 3.7 0.3 0.1 2.2 0.0 28 H px 0.4 1.5 0.4 0.2 0.1 0.0 28 H py 0.1 0.4 0.0 0.0 0.2 0.0 29 H s 0.0 0.6 0.0 0.0 0.7 0.1 29 H pz 0.0 1.3 0.0 0.1 1.3 0.1 29 H px 0.0 0.3 0.0 0.0 0.2 0.0 29 H py 0.2 0.1 0.0 0.0 0.0 0.0 30 H s 0.0 0.2 0.2 0.0 0.2 0.0 30 H px 0.0 0.4 0.4 0.1 0.3 0.0 31 H s 0.2 0.5 0.1 0.0 2.9 0.6 31 H pz 0.2 0.3 0.1 0.0 3.0 0.7 31 H px 0.1 0.6 0.0 0.0 1.1 0.1 31 H py 0.0 0.2 0.0 0.0 1.2 0.3 32 H pz 0.1 0.3 0.0 0.0 0.1 0.0 32 H px 5.8 2.3 0.7 0.0 0.3 0.1 32 H py 0.7 0.0 0.2 0.0 0.0 0.1 282 283 284 285 286 287 2.93250 2.95527 2.96387 2.99282 3.01721 3.05105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.4 0.0 0.0 0.0 0.0 0 C pz 0.2 3.1 0.5 0.1 0.1 0.0 0 C px 0.1 0.7 0.0 0.0 0.0 0.1 0 C py 0.0 0.0 0.1 0.0 2.0 0.9 0 C dz2 0.0 9.2 0.9 0.4 3.7 0.5 0 C dxz 0.4 1.0 0.0 0.1 0.2 0.0 0 C dyz 0.2 3.0 0.2 0.1 1.2 0.3 0 C dx2y2 0.4 1.4 0.8 0.0 1.5 2.0 0 C dxy 0.0 0.0 0.3 0.1 1.5 2.2 1 C s 0.0 0.0 0.0 0.0 0.2 0.0 1 C pz 0.0 0.6 0.5 0.1 0.1 0.0 1 C px 0.0 1.5 0.0 0.0 0.0 0.2 1 C py 0.0 0.0 0.6 0.1 0.8 0.0 1 C dz2 0.4 2.9 0.9 0.4 1.6 0.0 1 C dxz 0.0 0.0 1.4 0.0 0.8 0.1 1 C dyz 0.0 0.9 0.1 0.1 1.2 0.3 1 C dx2y2 0.3 2.2 1.4 0.0 0.3 0.6 1 C dxy 0.1 0.1 1.5 0.5 0.4 2.2 2 C s 0.0 0.2 0.2 0.0 0.0 0.0 2 C pz 0.1 0.3 0.0 0.0 0.1 0.2 2 C px 0.1 4.5 0.0 0.0 0.5 0.4 2 C py 0.1 0.6 3.4 0.8 0.1 1.2 2 C dz2 0.0 3.2 6.7 1.5 0.2 2.3 2 C dxz 0.6 0.2 0.3 0.0 0.6 0.6 2 C dyz 0.2 0.5 0.6 0.4 0.2 3.8 2 C dx2y2 0.0 12.8 1.7 0.2 1.9 0.0 2 C dxy 0.1 0.0 3.2 1.0 0.4 1.7 3 C s 0.0 0.3 0.1 0.0 0.1 0.1 3 C pz 0.1 0.3 3.3 0.3 0.1 0.2 3 C px 0.0 0.2 0.0 0.1 0.2 0.0 3 C py 0.0 0.0 0.2 0.1 0.3 0.0 3 C dz2 0.1 0.2 4.2 1.0 0.2 0.1 3 C dxz 0.0 0.3 3.8 1.3 1.5 0.1 3 C dyz 0.4 1.1 1.4 0.0 0.0 1.0 3 C dx2y2 0.0 0.7 2.2 0.0 1.2 0.0 3 C dxy 0.4 0.0 0.2 0.0 0.1 1.4 4 C s 0.4 0.1 0.0 0.0 0.0 0.0 4 C pz 0.0 0.0 0.0 0.0 0.1 0.2 4 C px 0.1 0.5 0.0 0.0 0.0 0.0 4 C dz2 0.2 0.0 0.2 0.2 1.5 0.8 4 C dxz 0.6 0.0 0.0 0.8 2.4 3.2 4 C dyz 0.9 0.1 0.1 0.0 0.6 0.3 4 C dx2y2 0.3 0.0 0.0 0.1 2.5 0.2 4 C dxy 0.3 0.3 0.4 0.1 0.0 1.9 5 C s 1.3 0.1 0.0 0.0 0.6 0.1 5 C pz 0.0 0.0 0.0 0.1 0.1 0.4 5 C px 0.0 0.2 0.2 0.0 0.0 0.1 5 C dz2 0.0 1.1 1.0 0.0 2.4 0.1 5 C dxz 0.0 0.1 0.1 0.1 0.2 0.8 5 C dyz 0.3 0.4 0.1 0.0 2.0 0.0 5 C dx2y2 1.5 0.3 0.1 0.1 1.2 0.1 5 C dxy 0.1 0.0 0.0 0.0 0.0 0.2 6 C s 0.6 0.1 0.0 0.1 0.4 0.0 6 C pz 0.1 0.0 0.0 0.3 0.1 0.4 6 C px 0.0 0.1 0.2 0.0 0.1 0.0 6 C py 0.0 0.0 0.0 0.0 0.0 0.1 6 C dz2 0.2 0.3 0.5 0.2 0.7 0.1 6 C dxz 0.3 0.3 0.0 0.4 0.5 0.4 6 C dyz 0.0 0.0 0.3 0.0 0.4 0.1 6 C dx2y2 2.4 0.2 0.1 0.0 0.3 0.0 6 C dxy 0.0 0.0 0.0 0.1 0.1 0.1 7 C s 0.1 0.1 0.0 0.2 0.1 0.1 7 C pz 0.0 0.0 0.1 0.2 0.1 0.0 7 C px 0.0 0.2 0.0 0.0 0.0 0.2 7 C dz2 0.2 0.0 0.0 0.0 1.6 0.9 7 C dxz 1.2 0.1 0.2 0.9 1.4 1.0 7 C dyz 0.6 0.0 0.1 0.2 0.5 0.1 7 C dx2y2 0.1 0.0 0.0 0.2 1.5 1.5 7 C dxy 0.0 0.0 0.0 1.7 0.4 0.1 8 C s 1.0 0.0 0.0 0.2 0.0 0.3 8 C pz 0.0 0.0 0.0 0.0 0.9 0.0 8 C px 0.1 0.2 0.0 0.3 0.0 0.2 8 C py 0.0 0.0 0.0 0.0 0.2 0.0 8 C dz2 0.0 0.4 0.1 0.8 0.7 0.2 8 C dxz 0.0 0.4 0.2 0.0 1.0 0.0 8 C dyz 0.7 0.1 0.1 0.4 0.5 0.2 8 C dx2y2 1.1 0.3 0.1 0.2 0.4 0.0 8 C dxy 0.1 0.1 0.0 0.0 0.3 0.0 9 C s 0.4 0.0 0.0 0.3 0.0 0.3 9 C pz 0.1 0.1 0.0 0.0 0.6 0.0 9 C px 0.0 0.2 0.0 0.1 0.1 0.1 9 C py 0.0 0.0 0.0 0.0 0.2 0.0 9 C dz2 0.4 0.9 0.0 0.2 0.0 2.5 9 C dxz 0.1 0.0 0.1 0.0 1.3 0.2 9 C dyz 0.1 0.4 0.0 0.2 0.0 1.0 9 C dx2y2 1.9 0.5 0.0 0.0 0.0 1.0 9 C dxy 0.0 0.0 0.0 0.0 0.2 0.1 10 C s 0.3 0.0 0.0 0.2 0.2 0.2 10 C pz 0.5 0.0 0.1 0.2 0.1 0.5 10 C px 0.0 0.0 0.0 0.3 0.1 0.5 10 C py 0.1 0.0 0.0 0.0 0.1 0.2 10 C dz2 0.0 0.0 0.0 0.3 0.0 0.7 10 C dxz 0.0 0.0 0.0 0.0 1.8 2.9 10 C dyz 0.9 0.1 0.1 0.1 0.0 0.0 10 C dx2y2 0.1 0.2 0.0 0.1 0.9 1.5 10 C dxy 0.4 0.1 0.2 1.2 0.0 1.3 11 C pz 1.7 0.0 0.5 0.9 1.8 1.6 11 C px 0.1 0.0 2.2 6.3 0.1 0.0 11 C py 0.0 0.0 0.1 0.3 0.0 0.0 11 C dz2 0.0 0.1 2.4 10.3 0.0 0.4 11 C dxz 3.0 0.0 1.9 0.0 2.6 2.0 11 C dyz 2.2 0.0 1.2 2.2 4.8 4.6 11 C dx2y2 0.2 0.1 3.5 13.9 0.2 0.0 11 C dxy 0.0 0.2 0.7 1.9 0.0 0.5 12 C px 0.4 0.0 0.0 0.0 0.0 0.0 12 C py 0.1 0.0 0.0 0.1 0.0 0.2 12 C dz2 0.4 0.0 0.0 0.2 0.2 0.7 12 C dxz 0.5 0.0 0.0 0.0 0.2 0.5 12 C dyz 0.5 0.0 0.0 0.1 0.0 0.4 12 C dx2y2 1.1 0.0 0.0 0.3 0.2 0.8 12 C dxy 4.7 0.0 0.0 0.0 0.3 0.2 13 O s 0.0 0.0 0.0 0.1 0.0 0.1 13 O px 0.1 0.0 0.0 0.0 0.0 0.0 13 O dz2 0.9 0.0 0.0 0.6 0.0 2.6 13 O dxz 0.5 0.0 0.0 0.1 0.2 0.6 13 O dyz 0.3 0.0 0.1 0.2 0.0 0.4 13 O dx2y2 3.0 0.1 0.1 0.0 0.0 0.2 13 O dxy 7.0 0.0 0.1 0.0 0.9 1.0 14 O px 0.4 0.0 0.0 0.0 0.0 0.0 14 O dz2 0.1 0.0 0.1 1.6 0.0 3.0 14 O dxz 1.8 0.0 0.1 0.0 0.7 0.4 14 O dyz 0.5 0.0 0.2 2.0 0.2 1.1 14 O dx2y2 3.7 0.1 0.3 0.2 0.6 0.5 14 O dxy 27.5 0.2 0.0 0.1 0.5 0.2 15 H s 0.2 0.3 0.2 0.0 0.4 0.2 15 H pz 0.1 0.3 0.3 0.1 0.1 0.2 15 H px 0.1 0.0 0.1 0.0 0.3 0.0 15 H py 0.1 0.1 0.0 0.0 0.3 0.1 16 H s 0.1 4.4 0.4 0.2 0.6 0.1 16 H pz 0.2 6.5 0.4 0.2 0.6 0.1 16 H px 0.0 1.6 0.3 0.1 0.0 0.0 16 H py 0.0 0.3 0.1 0.0 0.2 0.0 17 H s 0.1 0.0 0.2 0.0 2.3 1.2 17 H px 0.0 0.1 0.3 0.0 0.6 0.1 17 H py 0.1 0.0 0.2 0.0 3.3 1.8 18 H s 0.0 0.0 0.0 0.0 0.9 0.2 18 H pz 0.0 0.0 0.0 0.1 0.4 0.5 18 H px 0.1 0.2 0.1 0.0 0.5 0.0 18 H py 0.0 0.0 0.2 0.0 0.7 0.1 19 H s 0.2 0.0 1.0 0.3 0.1 1.8 19 H pz 0.2 0.1 0.3 0.2 0.0 1.2 19 H px 0.1 0.0 0.3 0.1 0.1 0.7 19 H py 0.2 0.0 0.9 0.2 0.1 0.9 20 H s 0.0 1.2 3.5 0.8 0.4 0.8 20 H pz 0.0 0.1 0.7 0.1 0.1 0.0 20 H px 0.0 0.3 0.3 0.0 0.0 0.1 20 H py 0.0 1.4 5.5 1.2 0.6 1.2 21 H s 0.0 5.6 0.1 0.0 0.5 0.3 21 H pz 0.0 0.6 0.0 0.0 0.0 0.0 21 H px 0.1 10.2 0.2 0.1 0.8 0.5 21 H py 0.0 0.0 0.0 0.0 0.1 0.0 22 H s 0.1 0.0 3.8 0.6 0.2 0.2 22 H pz 0.3 0.0 5.0 0.8 0.5 0.3 22 H px 0.1 0.0 0.4 0.0 0.0 0.1 22 H py 0.0 0.1 1.1 0.3 0.1 0.0 23 H s 0.0 0.6 0.7 0.0 0.0 0.0 23 H pz 0.0 0.3 0.4 0.0 0.0 0.0 23 H px 0.1 0.4 0.3 0.0 0.0 0.2 23 H py 0.0 0.3 0.1 0.0 0.0 0.0 24 H s 0.2 0.2 0.1 0.1 0.9 0.1 24 H pz 0.4 0.0 0.0 0.1 0.4 0.1 24 H px 0.0 0.4 0.2 0.0 1.4 0.0 24 H py 0.1 0.0 0.0 0.0 0.1 0.0 25 H s 0.2 0.0 0.1 0.1 0.3 0.3 25 H pz 0.6 0.0 0.1 0.1 0.1 0.2 25 H px 0.0 0.0 0.2 0.0 0.7 0.3 25 H py 0.2 0.0 0.0 0.0 0.0 0.1 26 H s 0.2 0.0 0.1 0.2 0.9 0.0 26 H pz 0.4 0.0 0.1 0.1 0.6 0.0 26 H px 0.0 0.1 0.1 0.1 1.0 0.1 26 H py 0.1 0.0 0.0 0.0 0.2 0.0 27 H s 0.2 0.2 0.0 0.1 0.5 0.5 27 H pz 0.6 0.1 0.0 0.0 0.4 0.1 27 H px 0.0 0.3 0.0 0.2 0.3 0.9 27 H py 0.2 0.0 0.0 0.0 0.1 0.0 28 H s 0.4 0.1 0.0 0.1 0.2 1.4 28 H pz 0.5 0.1 0.0 0.0 0.2 1.2 28 H py 0.1 0.0 0.0 0.3 0.5 0.7 29 H s 1.0 0.0 0.0 3.7 1.5 1.6 29 H pz 1.1 0.1 0.0 4.2 1.7 1.4 29 H px 0.0 0.0 0.0 0.7 0.1 0.2 29 H py 0.8 0.0 0.0 1.2 0.6 0.9 30 H s 0.1 0.1 2.2 7.5 0.1 0.0 30 H px 0.1 0.1 3.7 12.3 0.1 0.0 31 H s 1.3 0.0 1.9 0.3 1.4 1.1 31 H pz 1.6 0.0 2.0 0.2 1.4 1.5 31 H px 0.3 0.0 0.6 0.1 0.4 0.2 31 H py 0.5 0.0 0.7 0.1 0.4 0.1 32 H py 0.0 0.0 0.0 0.3 0.0 0.4 288 289 290 291 292 293 3.08132 3.10073 3.11369 3.11970 3.16808 3.22987 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 0.0 0 C pz 0.0 2.0 0.4 0.3 0.0 0.0 0 C px 0.0 0.1 0.0 0.3 0.0 0.0 0 C py 1.7 0.1 0.1 0.2 0.0 0.0 0 C dz2 2.6 1.3 0.7 0.2 0.1 0.0 0 C dxz 0.0 6.4 0.6 0.1 0.1 0.0 0 C dyz 0.9 3.6 0.4 2.7 0.1 0.0 0 C dx2y2 1.3 0.2 0.6 0.3 0.0 0.0 0 C dxy 3.6 0.8 0.4 0.1 0.0 0.0 1 C s 0.0 0.0 0.1 1.1 0.1 0.0 1 C pz 0.0 0.2 0.3 1.8 0.2 0.0 1 C px 0.0 0.1 0.1 1.1 0.0 0.0 1 C py 0.3 0.0 0.1 1.8 0.2 0.0 1 C dz2 1.6 0.0 0.2 0.5 0.0 0.0 1 C dxz 0.3 1.6 0.0 4.6 0.9 0.0 1 C dyz 1.2 3.6 1.0 8.2 0.7 0.0 1 C dx2y2 0.2 0.6 0.3 0.3 0.0 0.0 1 C dxy 0.7 0.0 1.6 4.6 0.2 0.0 2 C pz 0.2 0.1 0.2 0.5 0.0 0.0 2 C px 0.2 1.6 0.4 0.2 0.0 0.0 2 C py 0.4 1.0 0.1 0.4 0.0 0.0 2 C dz2 1.2 0.0 0.2 0.0 0.2 0.0 2 C dxz 0.9 1.9 1.2 0.9 0.0 0.0 2 C dyz 2.5 0.9 0.9 1.5 0.0 0.0 2 C dx2y2 0.0 11.4 0.8 0.1 0.1 0.0 2 C dxy 0.2 0.3 0.4 2.8 0.1 0.0 3 C s 0.2 0.0 0.0 0.1 0.0 0.0 3 C pz 0.1 2.7 0.0 0.6 0.3 0.0 3 C px 0.6 0.0 0.3 0.0 0.0 0.0 3 C py 0.4 0.1 0.0 0.6 0.1 0.0 3 C dz2 3.9 2.7 0.5 0.4 0.0 0.0 3 C dxz 0.2 2.5 0.1 2.3 2.9 0.1 3 C dyz 0.0 8.3 0.3 1.5 0.7 0.0 3 C dx2y2 1.1 0.0 1.3 0.1 0.0 0.0 3 C dxy 2.0 0.2 0.4 0.5 0.8 0.0 4 C pz 0.0 0.0 0.0 0.0 0.3 0.0 4 C px 0.2 0.0 0.1 0.0 0.0 0.0 4 C dz2 2.1 0.4 1.5 0.2 0.0 0.0 4 C dxz 0.2 0.0 0.3 0.2 1.0 0.1 4 C dyz 0.3 0.2 0.5 0.1 0.1 0.0 4 C dx2y2 1.7 0.1 1.9 0.1 0.1 0.0 4 C dxy 0.0 0.0 0.0 0.0 0.3 0.0 5 C s 0.0 0.1 0.0 0.0 0.5 0.0 5 C pz 0.1 0.0 0.3 0.0 0.4 0.0 5 C px 0.2 0.1 0.0 0.2 0.6 0.0 5 C py 0.0 0.0 0.1 0.0 0.1 0.0 5 C dz2 0.2 0.2 0.5 0.0 1.5 0.0 5 C dxz 0.1 0.0 0.5 0.1 7.6 0.0 5 C dyz 0.0 0.1 0.3 0.1 2.0 0.0 5 C dx2y2 0.1 0.0 0.4 0.0 0.4 0.0 5 C dxy 0.0 0.1 0.0 0.0 1.7 0.0 6 C s 0.2 0.1 0.0 0.3 0.4 0.0 6 C pz 0.3 0.0 0.2 0.0 0.3 0.0 6 C px 0.0 0.1 0.0 0.2 0.8 0.0 6 C dz2 1.1 0.2 0.2 1.5 0.7 0.0 6 C dxz 1.3 0.0 0.5 0.2 8.0 0.0 6 C dyz 0.8 0.2 0.1 0.8 0.6 0.0 6 C dx2y2 0.3 0.0 0.0 0.5 0.0 0.0 6 C dxy 0.4 0.0 0.2 0.1 1.9 0.0 7 C pz 0.0 0.1 0.0 0.1 0.4 0.1 7 C px 0.0 0.0 0.2 0.0 0.0 0.0 7 C py 0.0 0.0 0.0 0.0 0.1 0.0 7 C dz2 1.3 0.0 2.0 0.1 0.0 0.0 7 C dxz 0.2 0.9 0.0 3.8 0.4 0.0 7 C dyz 0.2 0.1 0.6 0.0 0.0 0.0 7 C dx2y2 2.3 0.1 1.1 0.0 0.0 0.0 7 C dxy 0.1 0.1 0.1 1.3 0.1 0.2 8 C s 0.1 0.0 0.0 0.3 0.5 0.0 8 C pz 0.2 0.0 0.1 0.1 0.6 0.0 8 C px 0.0 0.1 0.1 0.2 0.7 0.0 8 C py 0.0 0.0 0.0 0.0 0.2 0.0 8 C dz2 0.3 0.2 0.4 0.7 1.5 0.0 8 C dxz 0.5 0.0 0.2 0.1 7.7 0.0 8 C dyz 0.3 0.2 0.1 0.5 2.0 0.0 8 C dx2y2 0.1 0.1 0.4 0.1 0.2 0.0 8 C dxy 0.0 0.0 0.0 0.0 2.0 0.0 9 C s 0.1 0.0 0.1 0.0 0.5 0.0 9 C pz 0.2 0.0 0.2 0.2 0.3 0.0 9 C px 0.0 0.2 0.0 0.1 0.8 0.0 9 C dz2 0.6 0.0 0.7 0.2 1.1 0.0 9 C dxz 0.5 0.0 0.6 0.4 7.5 0.0 9 C dyz 0.3 0.0 0.5 0.2 0.8 0.0 9 C dx2y2 0.3 0.0 0.2 0.0 0.0 0.0 9 C dxy 0.4 0.0 0.2 0.1 2.0 0.0 10 C s 0.1 0.0 0.3 0.0 0.0 0.1 10 C pz 0.0 0.0 0.6 0.0 0.0 0.0 10 C px 0.1 0.0 0.5 0.0 0.0 0.0 10 C py 0.0 0.0 0.3 0.0 0.0 0.1 10 C dz2 0.6 0.5 7.1 0.4 0.0 0.2 10 C dxz 0.1 0.8 1.0 1.2 0.7 0.1 10 C dyz 0.8 0.2 3.8 0.6 0.0 0.3 10 C dx2y2 2.3 0.0 0.0 0.0 0.0 0.4 10 C dxy 0.2 0.1 0.1 0.6 0.3 0.9 11 C pz 0.0 0.1 0.2 0.1 0.0 0.0 11 C px 0.0 0.0 0.2 0.1 0.0 0.0 11 C py 0.1 0.0 0.2 0.0 0.0 0.1 11 C dz2 0.2 0.1 1.9 0.2 0.0 0.1 11 C dxz 0.1 0.3 0.6 0.2 0.0 0.0 11 C dyz 0.0 0.2 0.0 0.9 0.0 0.1 11 C dx2y2 0.0 0.0 0.1 0.2 0.1 0.3 11 C dxy 0.8 0.0 0.2 0.2 0.0 0.0 12 C s 0.1 0.0 0.1 0.0 0.0 0.2 12 C pz 0.1 0.0 0.1 0.0 0.0 0.0 12 C px 0.0 0.0 0.0 0.0 0.0 0.3 12 C py 0.1 0.0 0.2 0.1 0.0 0.4 12 C dz2 3.0 0.2 3.4 0.6 0.0 1.8 12 C dxz 0.0 0.1 0.1 0.1 0.0 9.0 12 C dyz 0.9 0.0 1.3 0.3 0.0 0.9 12 C dx2y2 0.4 0.0 0.5 0.4 0.0 0.0 12 C dxy 0.2 0.1 0.7 0.0 0.1 7.2 13 O s 0.6 0.0 0.7 0.2 0.0 0.0 13 O pz 0.4 0.0 0.4 0.1 0.0 0.1 13 O px 0.0 0.0 0.0 0.0 0.0 0.9 13 O dz2 5.2 0.2 5.6 1.9 0.2 9.0 13 O dxz 0.2 0.0 0.1 0.6 0.0 37.3 13 O dyz 0.5 0.0 0.5 0.3 0.1 2.1 13 O dx2y2 0.2 0.0 0.0 0.1 0.0 0.2 13 O dxy 0.1 0.3 0.9 0.1 0.0 7.5 14 O s 0.1 0.0 0.2 0.1 0.0 0.7 14 O pz 0.4 0.0 0.5 0.1 0.0 0.1 14 O py 0.0 0.0 0.0 0.0 0.0 0.1 14 O dz2 7.0 0.3 7.7 2.0 0.0 1.2 14 O dxz 0.3 0.3 1.1 0.1 0.0 0.9 14 O dyz 5.0 0.5 6.3 0.8 0.0 0.0 14 O dx2y2 0.0 0.1 0.1 0.3 0.3 10.5 14 O dxy 0.1 0.1 0.3 0.0 0.0 4.5 15 H s 0.7 2.3 0.1 0.8 0.0 0.0 15 H pz 0.4 1.3 0.0 0.2 0.0 0.0 15 H px 0.2 0.7 0.1 1.2 0.1 0.0 15 H py 0.3 1.3 0.0 0.2 0.0 0.0 16 H s 0.4 1.9 0.5 0.1 0.0 0.0 16 H pz 0.4 2.4 0.6 0.2 0.0 0.0 16 H py 0.1 0.1 0.0 0.1 0.0 0.0 17 H s 2.1 0.0 0.3 0.1 0.0 0.0 17 H px 0.2 0.0 0.0 0.1 0.0 0.0 17 H py 2.8 0.0 0.3 0.1 0.1 0.0 18 H s 0.2 0.3 0.7 6.8 0.5 0.0 18 H pz 0.0 0.1 0.8 4.3 0.2 0.0 18 H px 0.3 0.7 0.2 1.5 0.1 0.0 18 H py 0.3 0.0 0.1 3.3 0.3 0.0 19 H s 1.1 0.0 0.9 1.4 0.0 0.0 19 H pz 0.5 0.0 0.7 2.1 0.0 0.0 19 H px 0.5 0.0 0.2 0.1 0.0 0.0 19 H py 0.6 0.0 0.3 0.3 0.0 0.0 20 H s 0.2 2.4 0.0 0.2 0.0 0.0 20 H px 0.1 0.3 0.0 0.0 0.0 0.0 20 H py 0.2 3.2 0.0 0.4 0.0 0.0 21 H s 0.2 2.4 0.4 0.2 0.0 0.0 21 H px 0.3 3.4 0.7 0.3 0.1 0.0 21 H py 0.1 0.1 0.0 0.1 0.0 0.0 22 H s 0.8 2.7 0.1 0.2 0.3 0.0 22 H pz 1.1 2.5 0.1 0.3 0.4 0.0 22 H px 0.2 0.8 0.0 0.0 0.0 0.0 23 H s 0.5 2.1 0.2 1.5 0.8 0.0 23 H pz 0.3 1.3 0.2 0.5 0.5 0.0 23 H px 0.2 0.6 0.2 0.1 0.0 0.0 23 H py 0.3 0.7 0.0 1.8 0.6 0.0 24 H s 0.0 0.1 0.3 0.1 3.0 0.0 24 H pz 0.0 0.1 0.2 0.1 2.8 0.0 24 H px 0.2 0.1 0.4 0.0 0.3 0.0 24 H py 0.0 0.0 0.1 0.0 0.8 0.0 25 H s 0.9 0.1 0.3 0.3 2.5 0.0 25 H pz 0.5 0.1 0.2 0.1 2.5 0.0 25 H px 1.0 0.0 0.3 0.5 0.3 0.0 25 H py 0.1 0.0 0.0 0.0 0.6 0.0 26 H s 0.3 0.1 0.2 0.1 3.3 0.0 26 H pz 0.2 0.0 0.1 0.0 3.1 0.0 26 H px 0.4 0.0 0.2 0.1 0.4 0.0 26 H py 0.1 0.0 0.0 0.0 0.9 0.0 27 H s 0.3 0.0 0.4 0.3 2.6 0.0 27 H pz 0.2 0.0 0.2 0.2 2.5 0.0 27 H px 0.6 0.0 0.6 0.2 0.4 0.0 27 H py 0.0 0.0 0.0 0.1 0.6 0.0 28 H s 0.1 0.3 2.7 0.0 0.1 0.1 28 H pz 0.0 0.2 1.2 0.0 0.1 0.0 28 H px 0.1 0.0 0.9 0.3 0.0 0.0 28 H py 0.3 0.2 1.6 0.0 0.1 0.0 29 H s 0.1 0.2 0.5 0.0 0.0 0.0 29 H pz 0.1 0.1 0.4 0.1 0.0 0.0 29 H py 0.0 0.1 0.5 0.0 0.0 0.1 30 H s 0.0 0.0 0.3 0.1 0.0 0.0 30 H px 0.0 0.0 0.4 0.2 0.0 0.0 31 H s 0.0 0.1 0.0 0.3 0.0 0.0 31 H pz 0.1 0.1 0.0 0.3 0.0 0.0 31 H px 0.0 0.0 0.1 0.1 0.0 0.0 32 H s 0.3 0.0 0.4 0.0 0.0 0.1 32 H px 0.0 0.0 0.0 0.0 0.0 0.7 32 H py 1.4 0.1 1.6 0.3 0.0 0.0 294 295 296 297 298 299 3.23839 3.29027 3.55637 3.64152 3.66438 3.76775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 1 C dxz 0.1 0.3 0.0 0.0 0.0 0.0 1 C dyz 0.1 0.6 0.0 0.0 0.0 0.0 3 C pz 0.0 0.1 0.0 0.0 0.0 0.0 3 C px 0.0 0.0 0.0 0.4 0.0 0.0 3 C dz2 0.0 0.0 0.0 0.5 0.0 0.0 3 C dxz 0.4 3.9 0.0 0.0 0.0 0.0 3 C dyz 0.0 0.1 0.0 0.1 0.0 0.0 3 C dx2y2 0.0 0.0 0.0 0.6 0.0 0.0 3 C dxy 0.1 0.9 0.0 0.1 0.0 0.0 4 C s 0.0 0.0 0.0 0.3 0.0 0.0 4 C pz 0.1 1.2 0.0 0.0 0.0 0.0 4 C px 0.0 0.0 0.0 0.1 0.0 0.0 4 C py 0.0 0.3 0.0 0.0 0.0 0.0 4 C dz2 0.0 0.0 0.0 5.3 0.3 0.0 4 C dxz 0.7 9.0 0.0 0.0 0.0 0.0 4 C dyz 0.0 0.1 0.0 1.9 0.1 0.0 4 C dx2y2 0.0 0.1 0.0 3.9 0.2 0.0 4 C dxy 0.2 2.3 0.0 0.1 0.0 0.0 5 C pz 0.0 0.3 0.0 0.3 0.0 0.0 5 C px 0.1 0.9 0.0 0.2 0.0 0.0 5 C py 0.0 0.1 0.0 0.1 0.0 0.0 5 C dz2 0.2 3.0 0.0 2.0 0.1 0.0 5 C dxz 0.5 3.9 0.0 7.0 0.4 0.0 5 C dyz 0.0 0.8 0.0 1.1 0.1 0.0 5 C dx2y2 0.2 2.0 0.0 1.8 0.1 0.0 5 C dxy 0.2 1.5 0.0 1.5 0.1 0.0 6 C pz 0.0 0.4 0.0 0.3 0.0 0.0 6 C px 0.0 0.9 0.0 0.2 0.0 0.0 6 C py 0.0 0.1 0.0 0.1 0.0 0.0 6 C dz2 0.0 3.0 0.0 1.6 0.0 0.0 6 C dxz 0.2 3.1 0.0 8.1 0.5 0.0 6 C dyz 0.1 1.3 0.0 0.4 0.0 0.0 6 C dx2y2 0.2 2.7 0.0 0.7 0.0 0.0 6 C dxy 0.1 0.5 0.0 2.5 0.1 0.0 7 C s 0.1 0.0 0.0 0.3 0.0 0.0 7 C pz 0.1 1.2 0.0 0.0 0.0 0.0 7 C py 0.1 0.3 0.0 0.0 0.0 0.0 7 C dz2 0.1 0.0 0.0 5.2 0.3 0.0 7 C dxz 0.0 7.7 0.0 0.0 0.0 0.0 7 C dyz 0.0 0.1 0.0 1.9 0.2 0.0 7 C dx2y2 0.0 0.1 0.0 3.6 0.3 0.0 7 C dxy 0.0 2.1 0.0 0.1 0.0 0.0 8 C pz 0.0 0.3 0.0 0.4 0.0 0.0 8 C px 0.1 0.9 0.0 0.1 0.0 0.0 8 C py 0.0 0.0 0.0 0.1 0.0 0.0 8 C dz2 0.1 3.0 0.0 2.0 0.1 0.0 8 C dxz 0.3 4.0 0.0 7.2 0.3 0.0 8 C dyz 0.0 0.7 0.0 1.1 0.1 0.0 8 C dx2y2 0.1 1.9 0.0 1.7 0.2 0.0 8 C dxy 0.1 1.4 0.0 1.5 0.1 0.0 9 C pz 0.0 0.4 0.0 0.3 0.0 0.0 9 C px 0.0 1.0 0.0 0.2 0.0 0.0 9 C py 0.0 0.2 0.0 0.1 0.0 0.0 9 C dz2 0.2 3.4 0.0 1.6 0.1 0.0 9 C dxz 0.3 3.2 0.0 8.3 0.5 0.0 9 C dyz 0.1 1.4 0.0 0.4 0.0 0.0 9 C dx2y2 0.2 2.9 0.0 0.7 0.1 0.0 9 C dxy 0.1 0.5 0.0 2.5 0.1 0.0 10 C s 0.5 0.0 0.1 0.1 0.0 0.0 10 C pz 0.5 0.1 0.2 0.0 0.4 0.0 10 C px 0.0 0.0 0.0 0.3 0.1 0.0 10 C py 0.2 0.0 0.2 0.0 0.0 0.1 10 C dz2 0.1 0.0 0.0 0.7 0.1 0.2 10 C dxz 0.5 2.6 0.1 0.0 0.3 0.0 10 C dyz 1.7 0.1 0.7 0.0 0.6 0.5 10 C dx2y2 0.1 0.0 0.0 0.5 0.2 0.2 10 C dxy 0.1 0.9 0.2 0.1 0.0 0.2 11 C dxz 0.5 0.2 0.0 0.0 0.0 0.0 11 C dyz 0.0 0.3 0.1 0.0 0.0 0.1 11 C dx2y2 0.2 0.1 0.0 0.0 0.0 0.0 12 C s 3.0 0.2 1.5 0.3 5.6 0.2 12 C pz 0.1 0.0 2.4 0.2 2.3 0.9 12 C px 0.2 0.0 0.0 0.0 0.1 0.0 12 C py 2.7 0.1 1.1 0.0 0.0 1.5 12 C dz2 0.1 0.0 5.3 0.0 0.1 4.8 12 C dxz 3.1 0.1 1.3 0.1 0.3 0.3 12 C dyz 2.6 0.2 4.1 0.7 10.5 0.9 12 C dx2y2 1.1 0.3 2.2 0.1 3.0 0.9 12 C dxy 0.1 0.1 0.0 0.0 0.0 0.4 13 O s 0.0 0.0 2.9 0.2 2.9 1.0 13 O pz 0.1 0.0 0.6 0.1 2.2 0.6 13 O px 0.1 0.0 0.0 0.0 0.1 0.0 13 O py 0.1 0.0 1.3 0.0 0.0 0.3 13 O dz2 1.8 0.0 0.8 1.8 33.5 2.2 13 O dxz 5.4 0.3 0.2 0.2 4.1 0.0 13 O dyz 4.7 0.1 34.4 0.3 3.3 6.3 13 O dx2y2 4.5 0.2 6.6 0.0 0.1 0.2 13 O dxy 1.0 0.0 0.1 0.0 0.3 0.1 14 O s 7.2 0.3 2.9 0.0 0.1 1.5 14 O pz 0.7 0.0 0.5 0.1 0.7 2.1 14 O px 0.0 0.0 0.0 0.0 0.1 0.4 14 O py 1.7 0.1 0.1 0.0 0.7 2.6 14 O dz2 0.0 0.0 0.0 0.8 11.6 19.9 14 O dxz 2.2 0.0 1.8 0.0 0.2 7.1 14 O dyz 5.1 0.3 9.8 0.1 0.9 24.0 14 O dx2y2 28.4 0.8 8.3 0.4 5.7 0.7 14 O dxy 9.6 1.0 4.3 0.1 1.9 0.7 18 H s 0.0 0.3 0.0 0.0 0.0 0.0 18 H pz 0.0 0.1 0.0 0.0 0.0 0.0 18 H py 0.0 0.1 0.0 0.0 0.0 0.0 22 H s 0.0 0.2 0.0 0.0 0.0 0.0 22 H pz 0.0 0.3 0.0 0.0 0.0 0.0 23 H s 0.0 0.4 0.0 0.1 0.0 0.0 23 H pz 0.0 0.3 0.0 0.0 0.0 0.0 23 H py 0.1 0.5 0.0 0.0 0.0 0.0 24 H s 0.0 0.0 0.0 1.7 0.1 0.0 24 H pz 0.1 0.4 0.0 0.7 0.0 0.0 24 H px 0.0 1.0 0.0 0.2 0.0 0.0 24 H py 0.0 0.1 0.0 0.2 0.0 0.0 25 H s 0.0 0.1 0.0 1.7 0.1 0.0 25 H pz 0.0 0.5 0.0 0.7 0.0 0.0 25 H px 0.0 0.8 0.0 0.3 0.0 0.0 25 H py 0.0 0.2 0.0 0.2 0.0 0.0 26 H s 0.0 0.0 0.0 1.7 0.1 0.0 26 H pz 0.1 0.5 0.0 0.8 0.0 0.0 26 H px 0.1 0.9 0.0 0.2 0.0 0.0 26 H py 0.0 0.1 0.0 0.2 0.0 0.0 27 H s 0.0 0.1 0.0 1.7 0.1 0.0 27 H pz 0.1 0.5 0.0 0.7 0.0 0.0 27 H px 0.0 0.9 0.0 0.4 0.0 0.0 27 H py 0.0 0.2 0.0 0.2 0.0 0.0 28 H s 0.6 0.3 0.0 0.1 0.2 0.0 28 H pz 0.6 0.5 0.0 0.0 0.2 0.0 28 H py 0.0 0.2 0.0 0.0 0.0 0.0 30 H px 0.1 0.0 0.0 0.0 0.0 0.0 31 H s 0.1 0.1 0.0 0.0 0.0 0.0 32 H s 0.7 0.0 2.6 0.0 0.6 10.8 32 H pz 0.5 0.0 2.7 0.0 0.0 5.8 32 H px 0.0 0.0 0.1 0.0 0.0 0.6 32 H py 0.1 0.0 0.0 0.1 0.8 1.4 ***************************** * 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 5.9194 6.0000 0.0806 3.9712 3.9712 -0.0000 1 C 6.1325 6.0000 -0.1325 4.2360 4.2360 -0.0000 2 C 5.9444 6.0000 0.0556 3.9601 3.9601 0.0000 3 C 5.8444 6.0000 0.1556 3.9046 3.9046 -0.0000 4 C 6.0086 6.0000 -0.0086 3.9212 3.9212 -0.0000 5 C 6.0077 6.0000 -0.0077 3.8355 3.8355 -0.0000 6 C 6.0017 6.0000 -0.0017 3.8572 3.8572 -0.0000 7 C 6.0056 6.0000 -0.0056 3.9129 3.9129 -0.0000 8 C 5.9995 6.0000 0.0005 3.8142 3.8142 -0.0000 9 C 5.9966 6.0000 0.0034 3.8381 3.8381 0.0000 10 C 5.9833 6.0000 0.0167 3.8556 3.8556 -0.0000 11 C 5.9070 6.0000 0.0930 3.9696 3.9696 0.0000 12 C 5.8793 6.0000 0.1207 4.3767 4.3767 -0.0000 13 O 8.2144 8.0000 -0.2144 2.2636 2.2636 -0.0000 14 O 8.1733 8.0000 -0.1733 2.2699 2.2699 0.0000 15 H 1.0052 1.0000 -0.0052 0.9958 0.9958 -0.0000 16 H 1.0042 1.0000 -0.0042 0.9899 0.9899 0.0000 17 H 0.9996 1.0000 0.0004 0.9879 0.9879 -0.0000 18 H 1.0097 1.0000 -0.0097 0.9752 0.9752 -0.0000 19 H 1.0074 1.0000 -0.0074 0.9965 0.9965 0.0000 20 H 1.0014 1.0000 -0.0014 0.9884 0.9884 -0.0000 21 H 0.9823 1.0000 0.0177 1.0006 1.0006 -0.0000 22 H 1.0118 1.0000 -0.0118 0.9862 0.9862 -0.0000 23 H 1.0229 1.0000 -0.0229 0.9933 0.9933 -0.0000 24 H 1.0416 1.0000 -0.0416 0.9843 0.9843 -0.0000 25 H 1.0429 1.0000 -0.0429 0.9843 0.9843 -0.0000 26 H 1.0197 1.0000 -0.0197 1.0071 1.0071 -0.0000 27 H 1.0422 1.0000 -0.0422 0.9863 0.9863 0.0000 28 H 1.0083 1.0000 -0.0083 0.9985 0.9985 0.0000 29 H 0.9763 1.0000 0.0237 1.0136 1.0136 -0.0000 30 H 0.9935 1.0000 0.0065 0.9872 0.9872 -0.0000 31 H 0.9917 1.0000 0.0083 0.9917 0.9917 0.0000 32 H 0.8215 1.0000 0.1785 1.0322 1.0322 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0796 B( 0-C , 15-H ) : 0.9623 B( 0-C , 16-H ) : 0.9607 B( 0-C , 17-H ) : 0.9639 B( 1-C , 2-C ) : 1.0705 B( 1-C , 3-C ) : 1.0584 B( 1-C , 18-H ) : 0.9228 B( 2-C , 19-H ) : 0.9640 B( 2-C , 20-H ) : 0.9616 B( 2-C , 21-H ) : 0.9611 B( 3-C , 4-C ) : 1.0398 B( 3-C , 22-H ) : 0.9157 B( 3-C , 23-H ) : 0.9175 B( 4-C , 5-C ) : 1.3801 B( 4-C , 9-C ) : 1.3779 B( 5-C , 6-C ) : 1.3684 B( 5-C , 24-H ) : 0.9875 B( 6-C , 7-C ) : 1.4008 B( 6-C , 25-H ) : 0.9907 B( 7-C , 8-C ) : 1.3688 B( 7-C , 10-C ) : 1.0055 B( 8-C , 9-C ) : 1.3634 B( 8-C , 26-H ) : 0.9855 B( 9-C , 27-H ) : 0.9910 B( 10-C , 11-C ) : 1.0729 B( 10-C , 12-C ) : 0.9145 B( 10-C , 28-H ) : 0.8931 B( 11-C , 29-H ) : 0.9571 B( 11-C , 30-H ) : 0.9636 B( 11-C , 31-H ) : 0.9617 B( 12-C , 13-O ) : 2.0923 B( 12-C , 14-O ) : 1.2658 B( 14-O , 32-H ) : 0.9448 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 52 sec Total time .... 52.766 sec Sum of individual times .... 51.936 sec ( 98.4%) Fock matrix formation .... 46.958 sec ( 89.0%) Split-RI-J .... 3.755 sec ( 8.0% of F) Chain of spheres X .... 33.900 sec ( 72.2% of F) XC integration .... 8.097 sec ( 17.2% of F) Basis function eval. .... 1.699 sec ( 21.0% of XC) Density eval. .... 3.013 sec ( 37.2% of XC) XC-Functional eval. .... 0.288 sec ( 3.6% of XC) XC-Potential eval. .... 1.142 sec ( 14.1% of XC) Diagonalization .... 0.367 sec ( 0.7%) Density matrix formation .... 0.043 sec ( 0.1%) Population analysis .... 1.193 sec ( 2.3%) Initial guess .... 0.247 sec ( 0.5%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.308 sec ( 0.6%) SOSCF solution .... 0.754 sec ( 1.4%) Grid generation .... 2.066 sec ( 3.9%) Maximum memory used throughout the entire SCF-calculation: 69.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -655.816534198888 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=144 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 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 ... 933 # of shells in Aux-J ... 315 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 ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 33 Basis set dimensions ... 300 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) RI-J gradient (SHARK) ... ==>> SHARK/Split-RI-J/Grad: Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 UseGC=0 UseActualInts=0 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.011 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.020 sec done= 750211 ( 87.7%) skipped= 105364 -> L=1 0: 0.036 sec done= 851547 ( 87.6%) skipped= 120291 -> L=1 1: 0.016 sec done= 249823 ( 87.5%) skipped= 35567 -> L=2 0: 0.013 sec done= 245748 ( 84.6%) skipped= 44626 -> L=2 1: 0.012 sec done= 138469 ( 85.2%) skipped= 24071 -> L=2 2: 0.004 sec done= 22150 ( 86.8%) skipped= 3365 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) -> Making Gradient pre-screening matrices - done ( 0.0 sec) -> Making Aux_E - done ( 0.0 sec) -> Making two-index integral derivative - done ( 0.0 sec) -> Making Aux_EP - done ( 0.0 sec) -> Making three-index integral derivative -> L=0 0 : 0.086 sec done= 88980 skipped= 18120 prim-skipped= 0 -> L=1 0 : 0.165 sec done= 99459 skipped= 22761 prim-skipped= 0 -> L=1 1 : 0.112 sec done= 30074 skipped= 6151 prim-skipped= 0 -> L=2 0 : 0.061 sec done= 28954 skipped= 7586 prim-skipped= 0 -> L=2 1 : 0.088 sec done= 16496 skipped= 4609 prim-skipped= 0 -> L=2 2 : 0.019 sec done= 2765 skipped= 700 prim-skipped= 0 -> Three index derivative done ( 0.5 sec) -> SHARK RI-J gradient done in 0.8 sec done ( 0.8 sec) COSX-gradient ... done ( 7.9 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.008965964 -0.001855695 -0.001985364 2 C : 0.007911571 0.004820492 0.007217925 3 C : -0.000658885 -0.001408929 -0.009188051 4 C : -0.005890248 -0.008369730 -0.001885164 5 C : 0.009425012 0.004080851 -0.001408902 6 C : 0.000942043 -0.001091415 -0.002794721 7 C : -0.000865334 -0.001162854 -0.002622191 8 C : -0.008032152 -0.001446874 -0.002704788 9 C : -0.000858232 0.001950538 0.003019597 10 C : 0.000471146 0.001839811 0.001896587 11 C : 0.001132064 0.005150814 0.004306326 12 C : -0.000342146 -0.007114859 -0.000641126 13 C : -0.005555649 -0.006564392 -0.001133489 14 O : -0.001228016 0.007475157 0.009794287 15 O : -0.000585814 -0.009857342 -0.008960233 16 H : 0.005955825 0.005702510 0.006109981 17 H : 0.004578214 0.002244719 -0.008659411 18 H : 0.004752175 -0.008721559 0.001573285 19 H : -0.002775796 -0.003423734 -0.004576928 20 H : 0.004008830 0.005324064 0.007960727 21 H : 0.002103461 -0.009003282 0.003300475 22 H : -0.008307961 -0.000480300 0.003491084 23 H : 0.003635130 0.003333068 -0.005573913 24 H : 0.004309992 0.005186646 0.003775390 25 H : 0.004250506 -0.004092206 -0.007863554 26 H : -0.005202517 -0.003376134 -0.007199702 27 H : -0.003870208 0.003725097 0.007357425 28 H : 0.005136215 0.003502030 0.007136491 29 H : -0.001156033 -0.002508164 -0.003223983 30 H : 0.001822057 0.005060651 0.006903482 31 H : -0.009537958 0.002536439 -0.000385920 32 H : 0.002972375 0.004616956 -0.007003781 33 H : 0.000405104 0.003943236 0.003873157 Difference to translation invariance: : -0.0000211927 0.0000156091 -0.0000950021 Difference to rotation invariance: : 0.0000904397 -0.0006591687 0.0006240511 Norm of the cartesian gradient ... 0.0505564287 RMS gradient ... 0.0050811123 MAX gradient ... 0.0098573419 ------- TIMINGS ------- Total SCF gradient time ... 14.212 sec One electron gradient .... 0.218 sec ( 1.5%) RI-J Coulomb gradient .... 0.823 sec ( 5.8%) COSX gradient .... 7.891 sec ( 55.5%) XC gradient .... 4.215 sec ( 29.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 54.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 33 Number of internal coordinates .... 171 Current Energy .... -655.816534199 Eh Current gradient norm .... 0.050556429 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (Almloef) done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.983622862 Lowest eigenvalues of augmented Hessian: -0.009626623 0.010524414 0.011274586 0.011428322 0.011476535 Length of the computed step .... 0.183239854 The final length of the internal step .... 0.183239854 Converting the step to cartesian space: Initial RMS(Int)= 0.0140127018 Transforming coordinates: Iter 0: RMS(Cart)= 0.0921219890 RMS(Int)= 0.6790769100 Iter 1: RMS(Cart)= 0.0011997602 RMS(Int)= 0.4804809280 Iter 2: RMS(Cart)= 0.0000581175 RMS(Int)= 0.0000136603 Iter 3: RMS(Cart)= 0.0000023646 RMS(Int)= 0.0000010209 Iter 4: RMS(Cart)= 0.0000001076 RMS(Int)= 0.0000000389 Iter 5: RMS(Cart)= 0.0000000052 RMS(Int)= 0.0000000023 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0048417130 0.0001000000 NO MAX gradient 0.0155518094 0.0003000000 NO RMS step 0.0140127018 0.0020000000 NO MAX step 0.0386321014 0.0040000000 NO ........................................................ Max(Bonds) 0.0161 Max(Angles) 2.21 Max(Dihed) 1.91 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5264 -0.006806 0.0093 1.5357 2. B(C 2,C 1) 1.5258 -0.007468 0.0102 1.5360 3. B(C 3,C 1) 1.5385 -0.009832 0.0140 1.5525 4. B(C 4,C 3) 1.5007 -0.011260 0.0140 1.5147 5. B(C 5,C 4) 1.3894 -0.014612 0.0122 1.4016 6. B(C 6,C 5) 1.3823 -0.015457 0.0125 1.3949 7. B(C 7,C 6) 1.3878 -0.014901 0.0123 1.4002 8. B(C 8,C 7) 1.3888 -0.014801 0.0123 1.4011 9. B(C 9,C 8) 1.3826 -0.015552 0.0126 1.3952 10. B(C 9,C 4) 1.3889 -0.014994 0.0124 1.4013 11. B(C 10,C 7) 1.5145 -0.012296 0.0161 1.5306 12. B(C 11,C 10) 1.5284 -0.006351 0.0087 1.5371 13. B(C 12,C 10) 1.5132 -0.007453 0.0097 1.5229 14. B(O 13,C 12) 1.2010 -0.012131 0.0057 1.2067 15. B(O 14,C 12) 1.3401 -0.006560 0.0051 1.3452 16. B(H 15,C 0) 1.0881 -0.010189 0.0145 1.1026 17. B(H 16,C 0) 1.0879 -0.009868 0.0140 1.1019 18. B(H 17,C 0) 1.0876 -0.009856 0.0140 1.1016 19. B(H 18,C 1) 1.0956 -0.006323 0.0092 1.1049 20. B(H 19,C 2) 1.0882 -0.010312 0.0147 1.1029 21. B(H 20,C 2) 1.0878 -0.009676 0.0137 1.1015 22. B(H 21,C 2) 1.0876 -0.008567 0.0122 1.0997 23. B(H 22,C 3) 1.0929 -0.007149 0.0103 1.1033 24. B(H 23,C 3) 1.0918 -0.007494 0.0108 1.1026 25. B(H 24,C 5) 1.0807 -0.009825 0.0136 1.0943 26. B(H 25,C 6) 1.0806 -0.009498 0.0131 1.0938 27. B(H 26,C 8) 1.0799 -0.009104 0.0126 1.0925 28. B(H 27,C 9) 1.0806 -0.009465 0.0131 1.0937 29. B(H 28,C 10) 1.0931 -0.004206 0.0061 1.0992 30. B(H 29,C 11) 1.0862 -0.008660 0.0122 1.0985 31. B(H 30,C 11) 1.0875 -0.009686 0.0137 1.1012 32. B(H 31,C 11) 1.0870 -0.008850 0.0125 1.0995 33. B(H 32,O 14) 0.9702 -0.001460 0.0015 0.9717 34. A(C 1,C 0,H 15) 110.38 -0.000900 0.14 110.52 35. A(H 15,C 0,H 17) 108.33 0.001725 -0.34 107.99 36. A(C 1,C 0,H 17) 110.47 -0.002208 0.41 110.89 37. A(H 16,C 0,H 17) 108.33 0.001901 -0.28 108.05 38. A(C 1,C 0,H 16) 110.87 -0.001960 0.37 111.24 39. A(H 15,C 0,H 16) 108.37 0.001645 -0.33 108.03 40. A(C 0,C 1,C 3) 110.08 0.000654 0.16 110.23 41. A(C 2,C 1,H 18) 108.46 0.000840 -0.41 108.05 42. A(C 2,C 1,C 3) 110.80 -0.003634 1.27 112.06 43. A(C 3,C 1,H 18) 108.28 0.001429 -0.66 107.62 44. A(C 0,C 1,H 18) 108.72 -0.000063 -0.59 108.13 45. A(C 0,C 1,C 2) 110.44 0.000851 0.17 110.61 46. A(C 1,C 2,H 19) 110.40 -0.000684 0.11 110.51 47. A(H 20,C 2,H 21) 108.45 0.002340 -0.37 108.09 48. A(C 1,C 2,H 20) 110.43 -0.001402 0.24 110.66 49. A(H 19,C 2,H 21) 108.51 0.002010 -0.32 108.19 50. A(C 1,C 2,H 21) 110.65 -0.003565 0.68 111.32 51. A(H 19,C 2,H 20) 108.33 0.001514 -0.38 107.95 52. A(C 1,C 3,H 23) 108.92 0.003191 -0.38 108.55 53. A(C 4,C 3,H 22) 109.30 0.003404 -0.43 108.88 54. A(H 22,C 3,H 23) 108.12 -0.000310 -0.91 107.21 55. A(C 1,C 3,C 4) 111.93 -0.011629 2.21 114.14 56. A(C 1,C 3,H 22) 108.60 0.002844 -0.40 108.21 57. A(C 4,C 3,H 23) 109.88 0.002834 -0.21 109.67 58. A(C 5,C 4,C 9) 118.28 0.003445 -0.46 117.83 59. A(C 3,C 4,C 5) 120.38 -0.001689 0.23 120.60 60. A(C 3,C 4,C 9) 121.32 -0.001761 0.24 121.56 61. A(C 4,C 5,C 6) 120.95 -0.001282 0.17 121.12 62. A(C 6,C 5,H 24) 119.54 0.000866 -0.12 119.42 63. A(C 4,C 5,H 24) 119.51 0.000416 -0.05 119.46 64. A(C 5,C 6,C 7) 120.52 -0.002221 0.30 120.81 65. A(C 7,C 6,H 25) 119.73 0.001255 -0.17 119.56 66. A(C 5,C 6,H 25) 119.76 0.000967 -0.13 119.63 67. A(C 8,C 7,C 10) 120.59 -0.003357 0.46 121.05 68. A(C 6,C 7,C 10) 120.61 -0.000099 0.00 120.61 69. A(C 6,C 7,C 8) 118.80 0.003459 -0.46 118.34 70. A(C 9,C 8,H 26) 119.86 0.000912 -0.13 119.73 71. A(C 7,C 8,C 9) 120.48 -0.001194 0.16 120.64 72. A(C 7,C 8,H 26) 119.66 0.000282 -0.03 119.63 73. A(C 4,C 9,C 8) 120.97 -0.002207 0.29 121.26 74. A(C 4,C 9,H 27) 119.57 0.001195 -0.16 119.40 75. A(C 8,C 9,H 27) 119.47 0.001012 -0.13 119.33 76. A(C 7,C 10,C 11) 111.45 -0.001879 0.84 112.29 77. A(C 12,C 10,H 28) 107.99 0.000833 -0.72 107.28 78. A(C 11,C 10,H 28) 110.53 -0.000099 -0.55 109.98 79. A(C 7,C 10,H 28) 108.93 0.002427 -0.83 108.10 80. A(C 11,C 10,C 12) 110.95 0.002428 -0.11 110.84 81. A(C 7,C 10,C 12) 106.85 -0.003715 1.37 108.22 82. A(H 30,C 11,H 31) 108.99 0.001415 -0.26 108.73 83. A(H 29,C 11,H 31) 109.01 0.000857 -0.15 108.86 84. A(C 10,C 11,H 31) 109.96 -0.000462 0.09 110.05 85. A(H 29,C 11,H 30) 108.40 0.001767 -0.32 108.08 86. A(C 10,C 11,H 30) 110.34 -0.002269 0.40 110.74 87. A(C 10,C 11,H 29) 110.11 -0.001217 0.22 110.33 88. A(O 13,C 12,O 14) 122.45 -0.002131 0.25 122.70 89. A(C 10,C 12,O 14) 111.47 -0.001069 0.15 111.62 90. A(C 10,C 12,O 13) 126.05 0.003197 -0.40 125.65 91. A(C 12,O 14,H 32) 110.42 0.009759 -1.46 108.96 92. D(H 18,C 1,C 0,H 16) -58.86 0.000029 -0.10 -58.96 93. D(H 18,C 1,C 0,H 17) 61.25 -0.000318 0.06 61.31 94. D(C 2,C 1,C 0,H 16) -177.75 -0.001462 0.65 -177.09 95. D(C 3,C 1,C 0,H 15) -60.50 0.001913 -1.07 -61.58 96. D(C 2,C 1,C 0,H 17) -57.64 -0.001809 0.82 -56.82 97. D(C 2,C 1,C 0,H 15) 62.16 -0.001657 0.74 62.90 98. D(C 3,C 1,C 0,H 16) 59.59 0.002108 -1.16 58.43 99. D(C 3,C 1,C 0,H 17) 179.70 0.001760 -1.00 178.70 100. D(H 18,C 1,C 0,H 15) -178.96 -0.000166 -0.01 -178.97 101. D(H 19,C 2,C 1,C 3) 61.67 -0.000580 0.40 62.07 102. D(H 19,C 2,C 1,H 18) -179.61 -0.000456 0.09 -179.52 103. D(H 21,C 2,C 1,C 0) 179.29 0.000727 -0.89 178.40 104. D(H 20,C 2,C 1,C 3) -178.56 -0.000033 0.15 -178.41 105. D(H 20,C 2,C 1,H 18) -59.84 0.000090 -0.16 -60.00 106. D(H 21,C 2,C 1,H 18) 60.25 -0.000211 -0.02 60.23 107. D(H 21,C 2,C 1,C 3) -58.47 -0.000334 0.28 -58.18 108. D(H 19,C 2,C 1,C 0) -60.57 0.000482 -0.77 -61.35 109. D(H 20,C 2,C 1,C 0) 59.20 0.001028 -1.02 58.18 110. D(H 23,C 3,C 1,C 2) -58.71 0.001677 -0.78 -59.49 111. D(H 23,C 3,C 1,C 0) 63.74 0.000747 0.40 64.13 112. D(H 22,C 3,C 1,H 18) 64.92 -0.001107 0.90 65.82 113. D(H 22,C 3,C 1,C 2) -176.25 -0.001333 0.74 -175.51 114. D(H 22,C 3,C 1,C 0) -53.80 -0.002262 1.91 -51.89 115. D(C 4,C 3,C 1,H 18) -55.85 0.000080 0.30 -55.55 116. D(C 4,C 3,C 1,C 2) 62.98 -0.000145 0.14 63.12 117. D(H 23,C 3,C 1,H 18) -177.54 0.001902 -0.62 -178.16 118. D(C 4,C 3,C 1,C 0) -174.57 -0.001075 1.32 -173.25 119. D(C 9,C 4,C 3,C 1) -104.27 0.000226 -0.50 -104.77 120. D(C 5,C 4,C 3,H 23) -164.60 -0.001719 0.80 -163.80 121. D(C 5,C 4,C 3,H 22) -46.10 0.001636 -0.69 -46.79 122. D(C 5,C 4,C 3,C 1) 74.25 0.000027 -0.05 74.20 123. D(C 9,C 4,C 3,H 23) 16.88 -0.001521 0.35 17.23 124. D(C 9,C 4,C 3,H 22) 135.38 0.001834 -1.14 134.24 125. D(H 24,C 5,C 4,C 9) -179.75 -0.000244 0.41 -179.33 126. D(H 24,C 5,C 4,C 3) 1.69 0.000022 -0.04 1.65 127. D(C 6,C 5,C 4,C 9) 0.13 -0.000234 0.39 0.52 128. D(C 6,C 5,C 4,C 3) -178.43 0.000032 -0.06 -178.49 129. D(H 25,C 6,C 5,H 24) -0.25 0.000022 -0.02 -0.27 130. D(H 25,C 6,C 5,C 4) 179.87 0.000013 0.00 179.87 131. D(C 7,C 6,C 5,C 4) -0.40 0.000071 -0.08 -0.48 132. D(C 7,C 6,C 5,H 24) 179.48 0.000081 -0.11 179.37 133. D(C 10,C 7,C 6,H 25) 0.61 -0.000135 0.29 0.89 134. D(C 10,C 7,C 6,C 5) -179.12 -0.000193 0.37 -178.75 135. D(C 8,C 7,C 6,H 25) -179.86 0.000138 -0.26 -180.11 136. D(C 8,C 7,C 6,C 5) 0.42 0.000080 -0.17 0.24 137. D(H 26,C 8,C 7,C 10) -1.35 0.000232 -0.41 -1.76 138. D(H 26,C 8,C 7,C 6) 179.12 -0.000057 0.14 179.25 139. D(C 9,C 8,C 7,C 10) 179.36 0.000251 -0.43 178.93 140. D(C 9,C 8,C 7,C 6) -0.17 -0.000038 0.11 -0.06 141. D(H 27,C 9,C 8,H 26) 0.59 -0.000066 0.10 0.69 142. D(H 27,C 9,C 8,C 7) 179.88 -0.000090 0.12 180.00 143. D(C 4,C 9,C 8,H 26) -179.38 -0.000124 0.18 -179.20 144. D(C 4,C 9,C 8,C 7) -0.09 -0.000147 0.21 0.11 145. D(H 27,C 9,C 4,C 5) -179.86 0.000222 -0.37 -180.23 146. D(H 27,C 9,C 4,C 3) -1.31 -0.000044 0.08 -1.23 147. D(C 8,C 9,C 4,C 5) 0.12 0.000279 -0.45 -0.34 148. D(C 8,C 9,C 4,C 3) 178.67 0.000013 0.00 178.67 149. D(H 28,C 10,C 7,C 6) -7.00 0.000169 -0.32 -7.33 150. D(C 12,C 10,C 7,C 8) 57.04 -0.000371 0.77 57.81 151. D(C 12,C 10,C 7,C 6) -123.43 -0.000061 0.21 -123.22 152. D(C 11,C 10,C 7,C 8) -64.32 0.000159 -0.47 -64.79 153. D(H 28,C 10,C 7,C 8) 173.47 -0.000141 0.24 173.70 154. D(C 11,C 10,C 7,C 6) 115.21 0.000470 -1.03 114.18 155. D(H 31,C 11,C 10,H 28) 66.82 -0.000119 -0.25 66.57 156. D(H 31,C 11,C 10,C 7) -54.46 -0.001861 0.61 -53.85 157. D(H 30,C 11,C 10,H 28) -53.44 -0.000136 -0.24 -53.68 158. D(H 30,C 11,C 10,C 12) 66.34 0.002423 -1.58 64.76 159. D(H 30,C 11,C 10,C 7) -174.72 -0.001878 0.62 -174.10 160. D(H 29,C 11,C 10,H 28) -173.06 -0.000121 -0.24 -173.30 161. D(H 31,C 11,C 10,C 12) -173.41 0.002440 -1.59 -174.99 162. D(H 29,C 11,C 10,C 12) -53.28 0.002438 -1.58 -54.86 163. D(H 29,C 11,C 10,C 7) 65.66 -0.001863 0.62 66.28 164. D(O 14,C 12,C 10,H 28) -27.81 0.000323 -0.62 -28.43 165. D(O 14,C 12,C 10,C 11) -149.09 -0.001581 0.59 -148.50 166. D(O 14,C 12,C 10,C 7) 89.23 0.001646 -1.24 87.99 167. D(O 13,C 12,C 10,H 28) 154.16 0.000494 -0.93 153.23 168. D(O 13,C 12,C 10,C 11) 32.88 -0.001409 0.28 33.16 169. D(O 13,C 12,C 10,C 7) -88.79 0.001818 -1.55 -90.34 170. D(H 32,O 14,C 12,O 13) 1.03 -0.000316 0.53 1.56 171. D(H 32,O 14,C 12,C 10) -177.08 -0.000274 0.25 -176.83 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.326212 1.805747 0.155102 C -0.807222 1.707841 -0.048154 C -0.419718 2.174179 -1.459365 C -0.318836 0.263295 0.243234 C 1.187325 0.103681 0.226831 C 1.967920 0.589571 1.284638 C 3.358038 0.476175 1.266110 C 4.013382 -0.137082 0.191443 C 3.238242 -0.629205 -0.866936 C 1.848266 -0.510075 -0.845654 C 5.536869 -0.284333 0.189214 C 5.980424 -1.754439 0.258989 C 6.077883 0.385097 -1.067103 O 6.250667 -0.154248 -2.132603 O 6.318441 1.693463 -0.867254 H -2.853542 1.134556 -0.542791 H -2.610655 1.522569 1.181329 H -2.681363 2.832600 -0.026517 H -0.318878 2.379482 0.680658 H -0.894267 1.534025 -2.221791 H -0.751991 3.210205 -1.631312 H 0.669196 2.135725 -1.608292 H -0.698586 -0.035415 1.235066 H -0.771918 -0.416016 -0.497639 H 1.478724 1.063879 2.140882 H 3.943572 0.865759 2.103782 H 3.728598 -1.100606 -1.721831 H 1.264019 -0.901838 -1.683141 H 5.934843 0.269337 1.051382 H 5.687987 -2.285161 -0.657213 H 7.074392 -1.827319 0.361733 H 5.511034 -2.249227 1.121466 H 6.613163 2.091578 -1.703263 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.395903 3.412368 0.293100 1 C 6.0000 0 12.011 -1.525429 3.227351 -0.090998 2 C 6.0000 0 12.011 -0.793152 4.108603 -2.757800 3 C 6.0000 0 12.011 -0.602512 0.497555 0.459645 4 C 6.0000 0 12.011 2.243720 0.195928 0.428649 5 C 6.0000 0 12.011 3.718830 1.114127 2.427613 6 C 6.0000 0 12.011 6.345773 0.899840 2.392601 7 C 6.0000 0 12.011 7.584193 -0.259048 0.361774 8 C 6.0000 0 12.011 6.119391 -1.189025 -1.638271 9 C 6.0000 0 12.011 3.492717 -0.963901 -1.598054 10 C 6.0000 0 12.011 10.463166 -0.537311 0.357562 11 C 6.0000 0 12.011 11.301363 -3.315409 0.489418 12 C 6.0000 0 12.011 11.485535 0.727728 -2.016533 13 O 8.0000 0 15.999 11.812049 -0.291486 -4.030036 14 O 8.0000 0 15.999 11.940123 3.200181 -1.638872 15 H 1.0000 0 1.008 -5.392413 2.144001 -1.025726 16 H 1.0000 0 1.008 -4.933423 2.877239 2.232388 17 H 1.0000 0 1.008 -5.067042 5.352838 -0.050111 18 H 1.0000 0 1.008 -0.602592 4.496570 1.286258 19 H 1.0000 0 1.008 -1.689919 2.898887 -4.198576 20 H 1.0000 0 1.008 -1.421057 6.066408 -3.082733 21 H 1.0000 0 1.008 1.264597 4.035935 -3.039231 22 H 1.0000 0 1.008 -1.320136 -0.066924 2.333937 23 H 1.0000 0 1.008 -1.458713 -0.786157 -0.940401 24 H 1.0000 0 1.008 2.794383 2.010440 4.045680 25 H 1.0000 0 1.008 7.452271 1.636047 3.975571 26 H 1.0000 0 1.008 7.046029 -2.079843 -3.253789 27 H 1.0000 0 1.008 2.388649 -1.704227 -3.180675 28 H 1.0000 0 1.008 11.215228 0.508973 1.986824 29 H 1.0000 0 1.008 10.748737 -4.318329 -1.241952 30 H 1.0000 0 1.008 13.368664 -3.453133 0.683577 31 H 1.0000 0 1.008 10.414345 -4.250423 2.119263 32 H 1.0000 0 1.008 12.497068 3.952509 -3.218700 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.535651940913 0.00000000 0.00000000 C 2 1 0 1.535951388201 110.59767761 0.00000000 C 2 1 3 1.552462902807 110.22184732 235.52538243 C 4 2 1 1.514683749812 114.13189852 186.75055942 C 5 4 2 1.401560333529 120.60440650 74.20135031 C 6 5 4 1.394858753999 121.12089023 181.50696165 C 7 6 5 1.400167670411 120.81431348 359.51784720 C 8 7 6 1.401138940364 118.33779187 0.24232476 C 9 8 7 1.395234051291 120.63884149 359.93988231 C 8 7 6 1.530588180641 120.60586520 181.24758928 C 11 8 7 1.537146898838 112.28174922 114.16764923 C 11 8 7 1.522880416091 108.21119157 236.78860172 O 13 11 8 1.206663670871 125.65057047 269.65375152 O 13 11 8 1.345224653735 111.62358965 87.99096215 H 1 2 3 1.102555614082 110.51783679 62.89921190 H 1 2 3 1.101925257775 111.23619243 182.90408725 H 1 2 3 1.101609762046 110.88555850 303.17575078 H 2 1 3 1.104875949346 108.12736110 118.13106948 H 3 2 1 1.102854209597 110.51076399 298.65172468 H 3 2 1 1.101508348810 110.66395595 58.17727555 H 3 2 1 1.099723360577 111.32250954 178.40091933 H 4 2 1 1.103254069230 108.20310406 308.11265428 H 4 2 1 1.102560456087 108.53565118 64.13412412 H 6 5 4 1.094273962561 119.46192054 1.65407406 H 7 6 5 1.093764165396 119.62951459 179.87310150 H 9 8 7 1.092480246525 119.62627241 179.25289056 H 10 9 8 1.093713368218 119.33465960 180.00465344 H 11 8 7 1.099212695124 108.10586934 352.67212870 H 12 11 8 1.098458578153 110.32823904 66.28244423 H 12 11 8 1.101197169315 110.74409607 185.89883069 H 12 11 8 1.099549474386 110.04687284 306.14620674 H 15 13 11 0.971734422787 108.95911660 183.16482106 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.901961605350 0.00000000 0.00000000 C 2 1 0 2.902527478715 110.59767761 0.00000000 C 2 1 3 2.933729719378 110.22184732 235.52538243 C 4 2 1 2.862337466646 114.13189852 186.75055942 C 5 4 2 2.648565190537 120.60440650 74.20135031 C 6 5 4 2.635901040562 121.12089023 181.50696165 C 7 6 5 2.645933438648 120.81431348 359.51784720 C 8 7 6 2.647768872861 118.33779187 0.24232476 C 9 8 7 2.636610249662 120.63884149 359.93988231 C 8 7 6 2.892392485229 120.60586520 181.24758928 C 11 8 7 2.904786666411 112.28174922 114.16764923 C 11 8 7 2.877826921125 108.21119157 236.78860172 O 13 11 8 2.280263873698 125.65057047 269.65375152 O 13 11 8 2.542106184157 111.62358965 87.99096215 H 1 2 3 2.083528158033 110.51783679 62.89921190 H 1 2 3 2.082336957246 111.23619243 182.90408725 H 1 2 3 2.081740756721 110.88555850 303.17575078 H 2 1 3 2.087912956220 108.12736110 118.13106948 H 3 2 1 2.084092421781 110.51076399 298.65172468 H 3 2 1 2.081549113478 110.66395595 58.17727555 H 3 2 1 2.078175974567 111.32250954 178.40091933 H 4 2 1 2.084848046979 108.20310406 308.11265428 H 4 2 1 2.083537308095 108.53565118 64.13412412 H 6 5 4 2.067878104721 119.46192054 1.65407406 H 7 6 5 2.066914727696 119.62951459 179.87310150 H 9 8 7 2.064488472651 119.62627241 179.25289056 H 10 9 8 2.066818734940 119.33465960 180.00465344 H 11 8 7 2.077210956715 108.10586934 352.67212870 H 12 11 8 2.075785882165 110.32823904 66.28244423 H 12 11 8 2.080961069455 110.74409607 185.89883069 H 12 11 8 2.077847377287 110.04687284 306.14620674 H 15 13 11 1.836311933972 108.95911660 183.16482106 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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/ibuprofen/ibuprofen_orca_opt_freq.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction 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 ... 933 # of shells in Aux-J ... 315 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 ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 144 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 10440 Shell pairs after pre-screening ... 8189 Total number of primitive shell pairs ... 36834 Primitive shell pairs kept ... 19584 la=0 lb=0: 2694 shell pairs la=1 lb=0: 3059 shell pairs la=1 lb=1: 912 shell pairs la=2 lb=0: 912 shell pairs la=2 lb=1: 528 shell pairs la=2 lb=2: 84 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 967.578827430554 Eh SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire GTOINT-calculation: 15.5 MB ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.640e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.035 sec Total time needed ... 0.057 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-11 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 ... 147112 Total number of batches ... 2315 Average number of points per batch ... 63 Average number of grid points per atom ... 4458 Time for grid setup = 1.050 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-11 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 ... 18755 Total number of batches ... 309 Average number of points per batch ... 60 Average number of grid points per atom ... 568 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-11 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 ... 39814 Total number of batches ... 638 Average number of points per batch ... 62 Average number of grid points per atom ... 1206 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-11 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 ... 86862 Total number of batches ... 1372 Average number of points per batch ... 63 Average number of grid points per atom ... 2632 UseSFitting ... on Time for X-Grid setup = 1.159 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -655.8177527228 0.000000000000 0.01423992 0.00023783 0.0228628 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -655.81887157 -0.0011188514 0.001339 0.001339 0.039408 0.000661 *** Restarting incremental Fock matrix formation *** 2 -655.82179443 -0.0029228571 0.000973 0.002263 0.003918 0.000099 3 -655.82186725 -0.0000728184 0.000595 0.000690 0.001510 0.000048 4 -655.82189436 -0.0000271129 0.000235 0.000516 0.001019 0.000021 5 -655.82189588 -0.0000015173 0.000302 0.000374 0.000574 0.000011 6 -655.82189711 -0.0000012320 0.000132 0.000134 0.000482 0.000009 7 -655.82189755 -0.0000004405 0.000057 0.000049 0.000165 0.000003 8 -655.82189762 -0.0000000654 0.000026 0.000054 0.000112 0.000002 9 -655.82189768 -0.0000000596 0.000017 0.000047 0.000050 0.000001 10 -655.82189768 -0.0000000057 0.000018 0.000030 0.000029 0.000001 11 -655.82189769 -0.0000000025 0.000004 0.000009 0.000024 0.000000 12 -655.82189769 -0.0000000002 0.000003 0.000003 0.000012 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Old exchange energy = -18.023460293 Eh New exchange energy = -18.023474508 Eh Exchange energy change after final integration = -0.000014215 Eh Total energy after final integration = -655.821911895 Eh Final COS-X integration done in = 6.423 sec Total Energy : -655.82191190 Eh -17845.82149 eV Last Energy change ... 5.6015e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.3291e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.en.tmp) **** **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 53 sec Maximum memory used throughout the entire SCF-calculation: 69.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -655.821911895331 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 33 Basis set dimensions ... 300 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) RI-J gradient (SHARK) ... done ( 0.8 sec) COSX-gradient ... done ( 8.4 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.003220439 -0.000488930 -0.001091816 2 C : 0.002734259 0.002260662 0.002782756 3 C : -0.000257722 0.000449585 -0.003978099 4 C : -0.002829728 -0.004493402 -0.000132251 5 C : 0.003929142 0.000973180 0.000018947 6 C : -0.000026105 -0.000810047 -0.001322720 7 C : -0.000126400 -0.000303114 -0.001330153 8 C : -0.003355323 -0.000447559 -0.001315709 9 C : -0.000476365 0.000549961 0.000957819 10 C : 0.000037428 0.000388577 0.001157337 11 C : 0.002574638 0.002671682 0.002149278 12 C : -0.000067427 -0.002536371 -0.000159536 13 C : -0.002145156 -0.001286492 0.001518125 14 O : -0.000137714 0.001169545 0.000394853 15 O : 0.000277520 -0.003594867 -0.004165518 16 H : 0.001179323 0.000155523 0.000167856 17 H : 0.001084183 0.000124460 -0.000143416 18 H : 0.000908149 -0.000059094 -0.000007028 19 H : -0.000447570 -0.000224844 -0.000580549 20 H : -0.000013525 -0.000030677 0.001137006 21 H : 0.000019771 -0.000321340 0.000750335 22 H : -0.000667130 -0.000231711 0.001225703 23 H : 0.000864350 0.000752785 0.000066568 24 H : 0.000663402 0.001063277 -0.000218828 25 H : -0.000168324 -0.000169116 -0.000283441 26 H : -0.000107873 -0.000133151 -0.000204515 27 H : -0.000047334 0.000191089 0.000481195 28 H : 0.000141449 0.000109219 0.000229086 29 H : 0.000317272 -0.000533263 -0.000455986 30 H : -0.000192377 0.000962695 0.000244463 31 H : -0.000321533 0.000766523 0.000259867 32 H : -0.000282918 0.000498833 -0.000432984 33 H : 0.000143019 0.002662388 0.002097559 Difference to translation invariance: : -0.0000170581 0.0000860045 -0.0001837956 Difference to rotation invariance: : 0.0003492129 -0.0001947986 0.0007892735 Norm of the cartesian gradient ... 0.0142995427 RMS gradient ... 0.0014371581 MAX gradient ... 0.0044934017 ------- TIMINGS ------- Total SCF gradient time ... 15.152 sec One electron gradient .... 0.211 sec ( 1.4%) RI-J Coulomb gradient .... 0.794 sec ( 5.2%) COSX gradient .... 8.409 sec ( 55.5%) XC gradient .... 4.573 sec ( 30.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 54.0 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 33 Number of internal coordinates .... 171 Current Energy .... -655.821911895 Eh Current gradient norm .... 0.014299543 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996568389 Lowest eigenvalues of augmented Hessian: -0.000501657 0.010527543 0.011270804 0.011427859 0.011477000 Length of the computed step .... 0.083058490 The final length of the internal step .... 0.083058490 Converting the step to cartesian space: Initial RMS(Int)= 0.0063516415 Transforming coordinates: Iter 0: RMS(Cart)= 0.0318939224 RMS(Int)= 0.0063661079 Iter 1: RMS(Cart)= 0.0002783886 RMS(Int)= 0.0001498774 Iter 2: RMS(Cart)= 0.0000064901 RMS(Int)= 0.0000026179 Iter 3: RMS(Cart)= 0.0000002149 RMS(Int)= 0.0000001528 Iter 4: RMS(Cart)= 0.0000000073 RMS(Int)= 0.0000000038 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0053776964 0.0000050000 NO RMS gradient 0.0008344636 0.0001000000 NO MAX gradient 0.0060785964 0.0003000000 NO RMS step 0.0063516415 0.0020000000 NO MAX step 0.0214123909 0.0040000000 NO ........................................................ Max(Bonds) 0.0029 Max(Angles) 1.11 Max(Dihed) 1.23 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5357 -0.000113 0.0004 1.5361 2. B(C 2,C 1) 1.5360 0.000496 -0.0005 1.5354 3. B(C 3,C 1) 1.5525 0.001021 -0.0013 1.5511 4. B(C 4,C 3) 1.5147 -0.000138 0.0006 1.5153 5. B(C 5,C 4) 1.4016 -0.002617 0.0029 1.4044 6. B(C 6,C 5) 1.3949 -0.001890 0.0021 1.3970 7. B(C 7,C 6) 1.4002 -0.002230 0.0025 1.4027 8. B(C 8,C 7) 1.4011 -0.002028 0.0023 1.4034 9. B(C 9,C 8) 1.3952 -0.002091 0.0023 1.3976 10. B(C 9,C 4) 1.4013 -0.002393 0.0027 1.4040 11. B(C 10,C 7) 1.5306 0.000089 0.0003 1.5309 12. B(C 11,C 10) 1.5371 0.000055 0.0001 1.5373 13. B(C 12,C 10) 1.5229 -0.000997 0.0018 1.5247 14. B(O 13,C 12) 1.2067 -0.000885 0.0006 1.2073 15. B(O 14,C 12) 1.3452 -0.001160 0.0012 1.3464 16. B(H 15,C 0) 1.1026 -0.000773 0.0017 1.1042 17. B(H 16,C 0) 1.1019 -0.000436 0.0011 1.1030 18. B(H 17,C 0) 1.1016 -0.000348 0.0009 1.1026 19. B(H 18,C 1) 1.1049 -0.000712 0.0015 1.1063 20. B(H 19,C 2) 1.1029 -0.000762 0.0017 1.1045 21. B(H 20,C 2) 1.1015 -0.000431 0.0011 1.1026 22. B(H 21,C 2) 1.0997 -0.000820 0.0017 1.1014 23. B(H 22,C 3) 1.1033 -0.000431 0.0010 1.1043 24. B(H 23,C 3) 1.1026 -0.000790 0.0016 1.1042 25. B(H 24,C 5) 1.0943 -0.000216 0.0007 1.0950 26. B(H 25,C 6) 1.0938 -0.000257 0.0008 1.0945 27. B(H 26,C 8) 1.0925 -0.000484 0.0011 1.0936 28. B(H 27,C 9) 1.0937 -0.000295 0.0008 1.0945 29. B(H 28,C 10) 1.0992 -0.000512 0.0010 1.1002 30. B(H 29,C 11) 1.0985 -0.000621 0.0014 1.0998 31. B(H 30,C 11) 1.1012 -0.000345 0.0009 1.1021 32. B(H 31,C 11) 1.0995 -0.000438 0.0011 1.1006 33. B(H 32,O 14) 0.9717 -0.000667 0.0008 0.9726 34. A(C 1,C 0,H 15) 110.52 -0.000873 0.18 110.69 35. A(H 15,C 0,H 17) 107.99 0.000951 -0.24 107.75 36. A(C 1,C 0,H 17) 110.89 -0.000780 0.18 111.07 37. A(H 16,C 0,H 17) 108.05 0.000874 -0.16 107.89 38. A(C 1,C 0,H 16) 111.24 -0.001069 0.25 111.49 39. A(H 15,C 0,H 16) 108.03 0.001036 -0.23 107.80 40. A(C 0,C 1,C 3) 110.22 0.000054 0.12 110.34 41. A(C 2,C 1,H 18) 108.06 0.000222 -0.18 107.88 42. A(C 2,C 1,C 3) 112.06 -0.000063 0.18 112.24 43. A(C 3,C 1,H 18) 107.62 0.000220 -0.30 107.32 44. A(C 0,C 1,H 18) 108.13 0.000214 -0.19 107.94 45. A(C 0,C 1,C 2) 110.60 -0.000608 0.34 110.94 46. A(C 1,C 2,H 19) 110.51 -0.000778 0.15 110.66 47. A(H 20,C 2,H 21) 108.09 0.000874 -0.16 107.93 48. A(C 1,C 2,H 20) 110.66 -0.000516 0.11 110.78 49. A(H 19,C 2,H 21) 108.19 0.001084 -0.23 107.96 50. A(C 1,C 2,H 21) 111.32 -0.001363 0.33 111.65 51. A(H 19,C 2,H 20) 107.95 0.000831 -0.23 107.72 52. A(C 1,C 3,H 23) 108.54 0.000335 -0.03 108.51 53. A(C 4,C 3,H 22) 108.87 0.000396 0.00 108.88 54. A(H 22,C 3,H 23) 107.21 0.000330 -0.47 106.74 55. A(C 1,C 3,C 4) 114.13 -0.002346 0.64 114.78 56. A(C 1,C 3,H 22) 108.20 0.000642 -0.09 108.11 57. A(C 4,C 3,H 23) 109.66 0.000789 -0.11 109.55 58. A(C 5,C 4,C 9) 117.82 0.001035 -0.17 117.65 59. A(C 3,C 4,C 5) 120.60 -0.000659 0.11 120.71 60. A(C 3,C 4,C 9) 121.56 -0.000377 0.06 121.63 61. A(C 4,C 5,C 6) 121.12 -0.000352 0.06 121.18 62. A(C 6,C 5,H 24) 119.42 0.000474 -0.09 119.33 63. A(C 4,C 5,H 24) 119.46 -0.000122 0.03 119.49 64. A(C 5,C 6,C 7) 120.81 -0.000525 0.09 120.90 65. A(C 7,C 6,H 25) 119.56 0.000217 -0.04 119.52 66. A(C 5,C 6,H 25) 119.63 0.000308 -0.05 119.58 67. A(C 8,C 7,C 10) 121.05 -0.000428 0.08 121.13 68. A(C 6,C 7,C 10) 120.61 -0.000299 0.05 120.65 69. A(C 6,C 7,C 8) 118.34 0.000728 -0.13 118.21 70. A(C 9,C 8,H 26) 119.73 0.000339 -0.06 119.67 71. A(C 7,C 8,C 9) 120.64 -0.000284 0.05 120.68 72. A(C 7,C 8,H 26) 119.63 -0.000055 0.01 119.64 73. A(C 4,C 9,C 8) 121.26 -0.000603 0.10 121.37 74. A(C 4,C 9,H 27) 119.40 0.000278 -0.05 119.36 75. A(C 8,C 9,H 27) 119.33 0.000324 -0.06 119.28 76. A(C 7,C 10,C 11) 112.28 -0.000718 0.35 112.64 77. A(C 12,C 10,H 28) 107.28 0.000099 -0.23 107.05 78. A(C 11,C 10,H 28) 109.98 -0.000217 -0.17 109.81 79. A(C 7,C 10,H 28) 108.11 0.001019 -0.42 107.69 80. A(C 11,C 10,C 12) 110.81 0.001191 -0.13 110.68 81. A(C 7,C 10,C 12) 108.21 -0.001353 0.58 108.79 82. A(H 30,C 11,H 31) 108.73 0.000621 -0.16 108.58 83. A(H 29,C 11,H 31) 108.86 0.000539 -0.09 108.77 84. A(C 10,C 11,H 31) 110.05 -0.000344 0.09 110.13 85. A(H 29,C 11,H 30) 108.08 0.000899 -0.22 107.86 86. A(C 10,C 11,H 30) 110.74 -0.000749 0.16 110.90 87. A(C 10,C 11,H 29) 110.33 -0.000903 0.20 110.53 88. A(O 13,C 12,O 14) 122.70 -0.000300 0.04 122.75 89. A(C 10,C 12,O 14) 111.62 -0.001226 0.20 111.82 90. A(C 10,C 12,O 13) 125.65 0.001525 -0.24 125.41 91. A(C 12,O 14,H 32) 108.96 0.006079 -1.11 107.85 92. D(H 18,C 1,C 0,H 16) -58.96 -0.000042 -0.09 -59.06 93. D(H 18,C 1,C 0,H 17) 61.31 -0.000177 -0.01 61.30 94. D(C 2,C 1,C 0,H 16) -177.10 -0.000092 0.04 -177.06 95. D(C 3,C 1,C 0,H 15) -61.58 0.000357 -0.48 -62.06 96. D(C 2,C 1,C 0,H 17) -56.82 -0.000227 0.12 -56.70 97. D(C 2,C 1,C 0,H 15) 62.90 -0.000113 0.05 62.95 98. D(C 3,C 1,C 0,H 16) 58.43 0.000379 -0.50 57.93 99. D(C 3,C 1,C 0,H 17) 178.70 0.000243 -0.41 178.29 100. D(H 18,C 1,C 0,H 15) -178.97 -0.000063 -0.08 -179.05 101. D(H 19,C 2,C 1,C 3) 62.07 -0.000350 0.35 62.42 102. D(H 19,C 2,C 1,H 18) -179.52 0.000026 -0.02 -179.54 103. D(H 21,C 2,C 1,C 0) 178.40 0.000127 -0.19 178.22 104. D(H 20,C 2,C 1,C 3) -178.40 -0.000147 0.23 -178.17 105. D(H 20,C 2,C 1,H 18) -60.00 0.000229 -0.14 -60.14 106. D(H 21,C 2,C 1,H 18) 60.23 0.000081 -0.05 60.18 107. D(H 21,C 2,C 1,C 3) -58.18 -0.000294 0.32 -57.86 108. D(H 19,C 2,C 1,C 0) -61.35 0.000072 -0.16 -61.50 109. D(H 20,C 2,C 1,C 0) 58.18 0.000275 -0.28 57.90 110. D(H 23,C 3,C 1,C 2) -59.49 0.000803 -0.64 -60.14 111. D(H 23,C 3,C 1,C 0) 64.13 0.000011 -0.01 64.12 112. D(H 22,C 3,C 1,H 18) 65.82 -0.000483 0.28 66.10 113. D(H 22,C 3,C 1,C 2) -175.52 -0.000107 -0.02 -175.54 114. D(H 22,C 3,C 1,C 0) -51.89 -0.000898 0.61 -51.27 115. D(C 4,C 3,C 1,H 18) -55.54 0.000089 -0.08 -55.62 116. D(C 4,C 3,C 1,C 2) 63.12 0.000466 -0.38 62.74 117. D(H 23,C 3,C 1,H 18) -178.16 0.000427 -0.35 -178.51 118. D(C 4,C 3,C 1,C 0) -173.25 -0.000326 0.26 -172.99 119. D(C 9,C 4,C 3,C 1) -104.77 0.000067 -0.04 -104.81 120. D(C 5,C 4,C 3,H 23) -163.80 -0.000575 0.38 -163.42 121. D(C 5,C 4,C 3,H 22) -46.79 0.000496 -0.25 -47.04 122. D(C 5,C 4,C 3,C 1) 74.20 0.000042 0.05 74.26 123. D(C 9,C 4,C 3,H 23) 17.23 -0.000549 0.29 17.52 124. D(C 9,C 4,C 3,H 22) 134.24 0.000522 -0.35 133.89 125. D(H 24,C 5,C 4,C 9) -179.34 0.000035 -0.08 -179.42 126. D(H 24,C 5,C 4,C 3) 1.65 0.000074 -0.18 1.48 127. D(C 6,C 5,C 4,C 9) 0.52 0.000093 -0.22 0.30 128. D(C 6,C 5,C 4,C 3) -178.49 0.000132 -0.31 -178.81 129. D(H 25,C 6,C 5,H 24) -0.27 0.000022 -0.05 -0.32 130. D(H 25,C 6,C 5,C 4) 179.87 -0.000035 0.09 179.96 131. D(C 7,C 6,C 5,C 4) -0.48 -0.000021 0.06 -0.42 132. D(C 7,C 6,C 5,H 24) 179.37 0.000036 -0.07 179.30 133. D(C 10,C 7,C 6,H 25) 0.89 -0.000046 0.12 1.01 134. D(C 10,C 7,C 6,C 5) -178.75 -0.000060 0.15 -178.60 135. D(C 8,C 7,C 6,H 25) 179.89 -0.000016 0.04 179.92 136. D(C 8,C 7,C 6,C 5) 0.24 -0.000030 0.06 0.31 137. D(H 26,C 8,C 7,C 10) -1.76 0.000067 -0.16 -1.92 138. D(H 26,C 8,C 7,C 6) 179.25 0.000035 -0.08 179.18 139. D(C 9,C 8,C 7,C 10) 178.93 0.000047 -0.12 178.81 140. D(C 9,C 8,C 7,C 6) -0.06 0.000016 -0.03 -0.09 141. D(H 27,C 9,C 8,H 26) 0.69 -0.000045 0.10 0.79 142. D(H 27,C 9,C 8,C 7) -180.00 -0.000028 0.06 -179.94 143. D(C 4,C 9,C 8,H 26) -179.20 0.000034 -0.09 -179.29 144. D(C 4,C 9,C 8,C 7) 0.11 0.000051 -0.13 -0.02 145. D(H 27,C 9,C 4,C 5) 179.77 -0.000027 0.07 179.84 146. D(H 27,C 9,C 4,C 3) -1.23 -0.000069 0.16 -1.07 147. D(C 8,C 9,C 4,C 5) -0.33 -0.000106 0.25 -0.08 148. D(C 8,C 9,C 4,C 3) 178.67 -0.000148 0.35 179.01 149. D(H 28,C 10,C 7,C 6) -7.33 0.000190 -0.96 -8.29 150. D(C 12,C 10,C 7,C 8) 57.82 0.000205 -0.70 57.12 151. D(C 12,C 10,C 7,C 6) -123.21 0.000248 -0.79 -124.00 152. D(C 11,C 10,C 7,C 8) -64.80 0.000114 -1.14 -65.94 153. D(H 28,C 10,C 7,C 8) 173.70 0.000148 -0.88 172.83 154. D(C 11,C 10,C 7,C 6) 114.17 0.000156 -1.23 112.94 155. D(H 31,C 11,C 10,H 28) 66.56 0.000175 -0.70 65.87 156. D(H 31,C 11,C 10,C 7) -53.85 -0.000491 -0.29 -54.15 157. D(H 30,C 11,C 10,H 28) -53.68 0.000106 -0.66 -54.34 158. D(H 30,C 11,C 10,C 12) 64.76 0.000829 -1.14 63.63 159. D(H 30,C 11,C 10,C 7) -174.10 -0.000561 -0.25 -174.35 160. D(H 29,C 11,C 10,H 28) -173.30 0.000049 -0.62 -173.92 161. D(H 31,C 11,C 10,C 12) -174.99 0.000898 -1.17 -176.17 162. D(H 29,C 11,C 10,C 12) -54.85 0.000772 -1.10 -55.95 163. D(H 29,C 11,C 10,C 7) 66.28 -0.000618 -0.21 66.07 164. D(O 14,C 12,C 10,H 28) -28.43 0.000100 -0.70 -29.13 165. D(O 14,C 12,C 10,C 11) -148.50 -0.000388 -0.27 -148.77 166. D(O 14,C 12,C 10,C 7) 87.99 0.000652 -1.00 86.99 167. D(O 13,C 12,C 10,H 28) 153.23 0.000144 -0.82 152.41 168. D(O 13,C 12,C 10,C 11) 33.16 -0.000344 -0.39 32.77 169. D(O 13,C 12,C 10,C 7) -90.35 0.000696 -1.13 -91.47 170. D(H 32,O 14,C 12,O 13) 1.56 -0.000060 0.16 1.72 171. D(H 32,O 14,C 12,C 10) -176.84 -0.000054 0.05 -176.79 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.345431 1.791418 0.164606 C -0.826306 1.709568 -0.047752 C -0.441706 2.196663 -1.452159 C -0.319596 0.270802 0.233620 C 1.187415 0.113815 0.216825 C 1.970507 0.594051 1.279184 C 3.362458 0.476646 1.262424 C 4.020980 -0.133961 0.184956 C 3.244267 -0.617984 -0.879028 C 1.852323 -0.494261 -0.859927 C 5.544082 -0.288049 0.187092 C 5.989945 -1.756330 0.279895 C 6.105629 0.366359 -1.070286 O 6.301065 -0.192836 -2.122282 O 6.337801 1.680252 -0.889688 H -2.874237 1.124427 -0.538819 H -2.626863 1.492928 1.188499 H -2.714290 2.816885 -0.002707 H -0.342697 2.379060 0.688382 H -0.908912 1.562281 -2.226256 H -0.784734 3.231854 -1.614686 H 0.648639 2.172747 -1.606050 H -0.700082 -0.039826 1.222623 H -0.770308 -0.410928 -0.508889 H 1.482263 1.065025 2.138712 H 3.947196 0.860661 2.104210 H 3.734412 -1.086059 -1.737292 H 1.268964 -0.880780 -1.701539 H 5.936034 0.275735 1.046777 H 5.697143 -2.306373 -0.626363 H 7.085068 -1.829048 0.380462 H 5.524883 -2.238998 1.152870 H 6.643889 2.048057 -1.736415 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.432222 3.385290 0.311060 1 C 6.0000 0 12.011 -1.561493 3.230616 -0.090239 2 C 6.0000 0 12.011 -0.834703 4.151092 -2.744183 3 C 6.0000 0 12.011 -0.603949 0.511741 0.441477 4 C 6.0000 0 12.011 2.243888 0.215079 0.409740 5 C 6.0000 0 12.011 3.723719 1.122593 2.417308 6 C 6.0000 0 12.011 6.354125 0.900730 2.385635 7 C 6.0000 0 12.011 7.598550 -0.253149 0.349517 8 C 6.0000 0 12.011 6.130777 -1.167820 -1.661122 9 C 6.0000 0 12.011 3.500384 -0.934018 -1.625027 10 C 6.0000 0 12.011 10.476796 -0.544333 0.353553 11 C 6.0000 0 12.011 11.319355 -3.318983 0.528925 12 C 6.0000 0 12.011 11.537967 0.692319 -2.022547 13 O 8.0000 0 15.999 11.907288 -0.364408 -4.010532 14 O 8.0000 0 15.999 11.976707 3.175216 -1.681266 15 H 1.0000 0 1.008 -5.431522 2.124859 -1.018220 16 H 1.0000 0 1.008 -4.964051 2.821225 2.245938 17 H 1.0000 0 1.008 -5.129265 5.323141 -0.005116 18 H 1.0000 0 1.008 -0.647603 4.495771 1.300853 19 H 1.0000 0 1.008 -1.717594 2.952283 -4.207013 20 H 1.0000 0 1.008 -1.482932 6.107318 -3.051315 21 H 1.0000 0 1.008 1.225750 4.105897 -3.034995 22 H 1.0000 0 1.008 -1.322964 -0.075260 2.310422 23 H 1.0000 0 1.008 -1.455671 -0.776541 -0.961661 24 H 1.0000 0 1.008 2.801071 2.012606 4.041581 25 H 1.0000 0 1.008 7.459119 1.626414 3.976381 26 H 1.0000 0 1.008 7.057017 -2.052354 -3.283006 27 H 1.0000 0 1.008 2.397995 -1.664433 -3.215442 28 H 1.0000 0 1.008 11.217478 0.521064 1.978121 29 H 1.0000 0 1.008 10.766040 -4.358413 -1.183654 30 H 1.0000 0 1.008 13.388839 -3.456399 0.718970 31 H 1.0000 0 1.008 10.440516 -4.231094 2.178608 32 H 1.0000 0 1.008 12.555130 3.870266 -3.281349 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.536077809968 0.00000000 0.00000000 C 2 1 0 1.535427214814 110.93239834 0.00000000 C 2 1 3 1.551120298937 110.32933439 234.99043788 C 4 2 1 1.515258562170 114.77050104 187.00983922 C 5 4 2 1.404445449811 120.71286404 74.25733646 C 6 5 4 1.396994015167 121.18184423 181.19493059 C 7 6 5 1.402649930621 120.90329285 359.58009779 C 8 7 6 1.403432125012 118.20812350 0.30762961 C 9 8 7 1.397562492315 120.68512303 359.90916588 C 8 7 6 1.530878016440 120.65345291 181.39649133 C 11 8 7 1.537288738110 112.62996879 112.93293806 C 11 8 7 1.524658833624 108.78917507 236.00540948 O 13 11 8 1.207307242754 125.40993890 268.52694022 O 13 11 8 1.346414705954 111.82297046 86.98627486 H 1 2 3 1.104228257455 110.69257599 62.95145189 H 1 2 3 1.103022108012 111.48390881 182.94002766 H 1 2 3 1.102557301379 111.06560952 303.29635991 H 2 1 3 1.106341115015 107.94291580 118.00253193 H 3 2 1 1.104512642054 110.66376019 298.49334556 H 3 2 1 1.102589016468 110.77775224 57.89867835 H 3 2 1 1.101411002846 111.64646615 178.21283507 H 4 2 1 1.104258422867 108.10930010 308.72644622 H 4 2 1 1.104180905216 108.50334614 64.12477766 H 6 5 4 1.094983022848 119.48696374 1.47853699 H 7 6 5 1.094527810300 119.57718662 179.96299198 H 9 8 7 1.093597107451 119.64038886 179.17506694 H 10 9 8 1.094538519590 119.27874042 180.05955075 H 11 8 7 1.100243466473 107.69472226 351.70597879 H 12 11 8 1.099811075855 110.53110033 66.06819018 H 12 11 8 1.102132872531 110.89848623 185.64526585 H 12 11 8 1.100606903721 110.13241030 305.85390749 H 15 13 11 0.972583122680 107.85035404 183.21362979 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.902766381234 0.00000000 0.00000000 C 2 1 0 2.901536934569 110.93239834 0.00000000 C 2 1 3 2.931192565756 110.32933439 234.99043788 C 4 2 1 2.863423704581 114.77050104 187.00983922 C 5 4 2 2.654017270175 120.71286404 74.25733646 C 6 5 4 2.639936099392 121.18184423 181.19493059 C 7 6 5 2.650624230637 120.90329285 359.58009779 C 8 7 6 2.652102363821 118.20812350 0.30762961 C 9 8 7 2.641010365515 120.68512303 359.90916588 C 8 7 6 2.892940195513 120.65345291 181.39649133 C 11 8 7 2.905054703790 112.62996879 112.93293806 C 11 8 7 2.881187643213 108.78917507 236.00540948 O 13 11 8 2.281480048305 125.40993890 268.52694022 O 13 11 8 2.544355056938 111.82297046 86.98627486 H 1 2 3 2.086688995927 110.69257599 62.95145189 H 1 2 3 2.084409703804 111.48390881 182.94002766 H 1 2 3 2.083531346562 111.06560952 303.29635991 H 2 1 3 2.090681718075 107.94291580 118.00253193 H 3 2 1 2.087226404936 110.66376019 298.49334556 H 3 2 1 2.083591279394 110.77775224 57.89867835 H 3 2 1 2.081365156266 111.64646615 178.21283507 H 4 2 1 2.086746000295 108.10930010 308.72644622 H 4 2 1 2.086599513164 108.50334614 64.12477766 H 6 5 4 2.069218034476 119.48696374 1.47853699 H 7 6 5 2.068357807427 119.57718662 179.96299198 H 9 8 7 2.066599033930 119.64038886 179.17506694 H 10 9 8 2.068378045052 119.27874042 180.05955075 H 11 8 7 2.079158832270 107.69472226 351.70597879 H 12 11 8 2.078341732418 110.53110033 66.06819018 H 12 11 8 2.082729292276 110.89848623 185.64526585 H 12 11 8 2.079845629136 110.13241030 305.85390749 H 15 13 11 1.837915744340 107.85035404 183.21362979 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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/ibuprofen/ibuprofen_orca_opt_freq.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction 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 ... 933 # of shells in Aux-J ... 315 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 ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 144 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 10440 Shell pairs after pre-screening ... 8173 Total number of primitive shell pairs ... 36834 Primitive shell pairs kept ... 19537 la=0 lb=0: 2688 shell pairs la=1 lb=0: 3055 shell pairs la=1 lb=1: 910 shell pairs la=2 lb=0: 909 shell pairs la=2 lb=1: 527 shell pairs la=2 lb=2: 84 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 965.452792131789 Eh SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire GTOINT-calculation: 15.5 MB ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.686e-04 Time for diagonalization ... 0.020 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.041 sec Total time needed ... 0.062 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-11 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 ... 147154 Total number of batches ... 2314 Average number of points per batch ... 63 Average number of grid points per atom ... 4459 Time for grid setup = 1.056 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-11 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 ... 18756 Total number of batches ... 311 Average number of points per batch ... 60 Average number of grid points per atom ... 568 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-11 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 ... 39833 Total number of batches ... 636 Average number of points per batch ... 62 Average number of grid points per atom ... 1207 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-11 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 ... 86911 Total number of batches ... 1373 Average number of points per batch ... 63 Average number of grid points per atom ... 2634 UseSFitting ... on Time for X-Grid setup = 1.254 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -655.8209746096 0.000000000000 0.00322117 0.00006232 0.0131675 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -655.82130788 -0.0003332743 0.000906 0.000906 0.009375 0.000187 *** Restarting incremental Fock matrix formation *** 2 -655.82220791 -0.0009000257 0.000683 0.001271 0.001943 0.000038 3 -655.82223185 -0.0000239414 0.000102 0.000420 0.000777 0.000018 4 -655.82223147 0.0000003858 0.000207 0.000262 0.000565 0.000009 5 -655.82223329 -0.0000018244 0.000093 0.000193 0.000340 0.000006 6 -655.82223313 0.0000001578 0.000112 0.000109 0.000170 0.000004 7 -655.82223343 -0.0000002958 0.000010 0.000038 0.000040 0.000001 8 -655.82223341 0.0000000139 0.000018 0.000028 0.000027 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -18.019482854 Eh New exchange energy = -18.019491556 Eh Exchange energy change after final integration = -0.000008702 Eh Total energy after final integration = -655.822242132 Eh Final COS-X integration done in = 5.880 sec Total Energy : -655.82224213 Eh -17845.83047 eV Last Energy change ... -1.6970e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.en.tmp) **** **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 40 sec Maximum memory used throughout the entire SCF-calculation: 69.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -655.822242132327 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 33 Basis set dimensions ... 300 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) RI-J gradient (SHARK) ... done ( 0.9 sec) COSX-gradient ... done ( 8.0 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001767239 -0.000075382 -0.000241481 2 C : 0.001012881 0.000737530 0.000932583 3 C : 0.000026045 0.000438407 -0.001931964 4 C : -0.001336924 -0.001906578 0.000143947 5 C : 0.001176730 0.000216526 0.000155322 6 C : -0.000321392 0.000067983 -0.000022371 7 C : 0.000352198 0.000264015 -0.000161274 8 C : -0.001210653 -0.000278017 -0.000537798 9 C : 0.000094204 -0.000231082 -0.000013458 10 C : -0.000284240 0.000055417 -0.000040183 11 C : 0.001383949 0.001213190 0.001078239 12 C : 0.000306282 -0.001218148 -0.000032570 13 C : -0.000656520 0.000068918 0.000498584 14 O : -0.000104665 -0.000079227 -0.000320127 15 O : 0.000229489 -0.001640340 -0.001623218 16 H : 0.000385105 -0.000259882 -0.000280565 17 H : 0.000325101 -0.000024257 0.000368915 18 H : 0.000272920 0.000338027 -0.000039227 19 H : -0.000028125 0.000009285 -0.000018839 20 H : -0.000272951 -0.000367253 0.000271435 21 H : -0.000107799 0.000223036 0.000362677 22 H : 0.000295162 -0.000056270 0.000417163 23 H : 0.000285446 0.000368879 0.000312896 24 H : 0.000080791 0.000420819 -0.000457310 25 H : -0.000311439 0.000036965 0.000152814 26 H : 0.000172938 0.000029741 0.000182274 27 H : 0.000200052 -0.000013861 -0.000127396 28 H : -0.000150889 -0.000111257 -0.000173180 29 H : 0.000178304 -0.000179772 -0.000087715 30 H : -0.000163450 0.000289987 -0.000325035 31 H : 0.000256362 0.000276530 0.000242828 32 H : -0.000347220 0.000079988 0.000077635 33 H : 0.000011011 0.001408942 0.000985827 Difference to translation invariance: : -0.0000185358 0.0001028569 -0.0002505712 Difference to rotation invariance: : 0.0004239512 0.0002041681 0.0008139765 Norm of the cartesian gradient ... 0.0060937449 RMS gradient ... 0.0006124444 MAX gradient ... 0.0019319638 ------- TIMINGS ------- Total SCF gradient time ... 14.335 sec One electron gradient .... 0.184 sec ( 1.3%) RI-J Coulomb gradient .... 0.855 sec ( 6.0%) COSX gradient .... 7.975 sec ( 55.6%) XC gradient .... 4.443 sec ( 31.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 54.0 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 33 Number of internal coordinates .... 171 Current Energy .... -655.822242132 Eh Current gradient norm .... 0.006093745 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.995705113 Lowest eigenvalues of augmented Hessian: -0.000182952 0.009742647 0.010530162 0.011394833 0.011441883 Length of the computed step .... 0.092980812 The final length of the internal step .... 0.092980812 Converting the step to cartesian space: Initial RMS(Int)= 0.0071104204 Transforming coordinates: Iter 0: RMS(Cart)= 0.0302763988 RMS(Int)= 0.0071175923 Iter 1: RMS(Cart)= 0.0003163765 RMS(Int)= 0.0001779445 Iter 2: RMS(Cart)= 0.0000083014 RMS(Int)= 0.0000033174 Iter 3: RMS(Cart)= 0.0000002947 RMS(Int)= 0.0000002086 Iter 4: RMS(Cart)= 0.0000000109 RMS(Int)= 0.0000000052 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003302370 0.0000050000 NO RMS gradient 0.0003610574 0.0001000000 NO MAX gradient 0.0030768677 0.0003000000 NO RMS step 0.0071104204 0.0020000000 NO MAX step 0.0273411832 0.0040000000 NO ........................................................ Max(Bonds) 0.0018 Max(Angles) 0.96 Max(Dihed) 1.57 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5361 0.000747 -0.0013 1.5348 2. B(C 2,C 1) 1.5354 0.000834 -0.0017 1.5338 3. B(C 3,C 1) 1.5511 0.000832 -0.0018 1.5493 4. B(C 4,C 3) 1.5153 0.000796 -0.0011 1.5141 5. B(C 5,C 4) 1.4044 -0.000044 0.0009 1.4053 6. B(C 6,C 5) 1.3970 0.000414 0.0002 1.3971 7. B(C 7,C 6) 1.4026 0.000175 0.0005 1.4032 8. B(C 8,C 7) 1.4034 0.000158 0.0005 1.4039 9. B(C 9,C 8) 1.3976 0.000296 0.0003 1.3979 10. B(C 9,C 4) 1.4040 0.000132 0.0006 1.4046 11. B(C 10,C 7) 1.5309 0.001070 -0.0018 1.5291 12. B(C 11,C 10) 1.5373 0.000573 -0.0010 1.5363 13. B(C 12,C 10) 1.5247 0.000073 0.0004 1.5251 14. B(O 13,C 12) 1.2073 0.000303 0.0000 1.2073 15. B(O 14,C 12) 1.3464 -0.000292 0.0007 1.3471 16. B(H 15,C 0) 1.1042 0.000143 0.0003 1.1045 17. B(H 16,C 0) 1.1030 0.000276 -0.0001 1.1029 18. B(H 17,C 0) 1.1026 0.000227 -0.0000 1.1025 19. B(H 18,C 1) 1.1063 -0.000013 0.0005 1.1069 20. B(H 19,C 2) 1.1045 0.000137 0.0003 1.1048 21. B(H 20,C 2) 1.1026 0.000182 0.0001 1.1027 22. B(H 21,C 2) 1.1014 0.000233 0.0001 1.1015 23. B(H 22,C 3) 1.1043 0.000090 0.0002 1.1045 24. B(H 23,C 3) 1.1042 0.000005 0.0005 1.1047 25. B(H 24,C 5) 1.0950 0.000280 -0.0002 1.0948 26. B(H 25,C 6) 1.0945 0.000250 -0.0001 1.0944 27. B(H 26,C 8) 1.0936 0.000190 0.0001 1.0937 28. B(H 27,C 9) 1.0945 0.000246 -0.0001 1.0945 29. B(H 28,C 10) 1.1002 -0.000095 0.0005 1.1008 30. B(H 29,C 11) 1.0998 0.000160 0.0002 1.1000 31. B(H 30,C 11) 1.1021 0.000260 -0.0001 1.1020 32. B(H 31,C 11) 1.1006 0.000182 0.0001 1.1007 33. B(H 32,O 14) 0.9726 -0.000319 0.0007 0.9733 34. A(C 1,C 0,H 15) 110.69 -0.000549 0.18 110.88 35. A(H 15,C 0,H 17) 107.75 0.000489 -0.21 107.55 36. A(C 1,C 0,H 17) 111.07 -0.000321 0.14 111.20 37. A(H 16,C 0,H 17) 107.89 0.000341 -0.11 107.78 38. A(C 1,C 0,H 16) 111.48 -0.000392 0.17 111.66 39. A(H 15,C 0,H 16) 107.80 0.000506 -0.20 107.60 40. A(C 0,C 1,C 3) 110.33 -0.000019 0.08 110.41 41. A(C 2,C 1,H 18) 107.89 0.000071 -0.12 107.77 42. A(C 2,C 1,C 3) 112.23 0.000033 0.10 112.33 43. A(C 3,C 1,H 18) 107.33 0.000044 -0.17 107.15 44. A(C 0,C 1,H 18) 107.94 0.000085 -0.12 107.82 45. A(C 0,C 1,C 2) 110.93 -0.000201 0.20 111.14 46. A(C 1,C 2,H 19) 110.66 -0.000553 0.18 110.84 47. A(H 20,C 2,H 21) 107.93 0.000374 -0.12 107.80 48. A(C 1,C 2,H 20) 110.78 -0.000336 0.13 110.90 49. A(H 19,C 2,H 21) 107.96 0.000541 -0.21 107.75 50. A(C 1,C 2,H 21) 111.65 -0.000452 0.21 111.86 51. A(H 19,C 2,H 20) 107.72 0.000501 -0.21 107.51 52. A(C 1,C 3,H 23) 108.50 -0.000161 0.08 108.58 53. A(C 4,C 3,H 22) 108.87 0.000039 0.02 108.89 54. A(H 22,C 3,H 23) 106.73 0.000291 -0.41 106.32 55. A(C 1,C 3,C 4) 114.77 -0.000534 0.39 115.16 56. A(C 1,C 3,H 22) 108.11 0.000108 -0.02 108.09 57. A(C 4,C 3,H 23) 109.54 0.000313 -0.10 109.45 58. A(C 5,C 4,C 9) 117.66 0.000333 -0.11 117.55 59. A(C 3,C 4,C 5) 120.71 -0.000245 0.08 120.79 60. A(C 3,C 4,C 9) 121.63 -0.000089 0.03 121.66 61. A(C 4,C 5,C 6) 121.18 -0.000156 0.05 121.23 62. A(C 6,C 5,H 24) 119.33 0.000283 -0.09 119.24 63. A(C 4,C 5,H 24) 119.49 -0.000127 0.04 119.52 64. A(C 5,C 6,C 7) 120.90 -0.000130 0.05 120.95 65. A(C 7,C 6,H 25) 119.52 0.000006 -0.01 119.51 66. A(C 5,C 6,H 25) 119.58 0.000124 -0.04 119.54 67. A(C 8,C 7,C 10) 121.13 -0.000037 0.03 121.16 68. A(C 6,C 7,C 10) 120.65 -0.000187 0.05 120.70 69. A(C 6,C 7,C 8) 118.21 0.000224 -0.08 118.13 70. A(C 9,C 8,H 26) 119.67 0.000183 -0.06 119.61 71. A(C 7,C 8,C 9) 120.69 -0.000116 0.04 120.72 72. A(C 7,C 8,H 26) 119.64 -0.000068 0.02 119.66 73. A(C 4,C 9,C 8) 121.37 -0.000155 0.06 121.42 74. A(C 4,C 9,H 27) 119.36 0.000053 -0.02 119.33 75. A(C 8,C 9,H 27) 119.28 0.000102 -0.04 119.24 76. A(C 7,C 10,C 11) 112.63 -0.000108 0.18 112.81 77. A(C 12,C 10,H 28) 107.05 0.000063 -0.15 106.90 78. A(C 11,C 10,H 28) 109.81 -0.000127 -0.10 109.71 79. A(C 7,C 10,H 28) 107.69 0.000334 -0.27 107.42 80. A(C 11,C 10,C 12) 110.67 0.000394 -0.09 110.58 81. A(C 7,C 10,C 12) 108.79 -0.000553 0.42 109.20 82. A(H 30,C 11,H 31) 108.58 0.000262 -0.12 108.46 83. A(H 29,C 11,H 31) 108.77 0.000310 -0.08 108.69 84. A(C 10,C 11,H 31) 110.13 -0.000222 0.09 110.22 85. A(H 29,C 11,H 30) 107.86 0.000418 -0.18 107.68 86. A(C 10,C 11,H 30) 110.90 -0.000238 0.10 110.99 87. A(C 10,C 11,H 29) 110.53 -0.000496 0.19 110.72 88. A(O 13,C 12,O 14) 122.75 0.000445 -0.07 122.67 89. A(C 10,C 12,O 14) 111.82 -0.000910 0.23 112.05 90. A(C 10,C 12,O 13) 125.41 0.000465 -0.15 125.26 91. A(C 12,O 14,H 32) 107.85 0.003077 -0.96 106.89 92. D(H 18,C 1,C 0,H 16) -59.06 0.000016 -0.15 -59.21 93. D(H 18,C 1,C 0,H 17) 61.30 -0.000035 -0.09 61.21 94. D(C 2,C 1,C 0,H 16) -177.06 -0.000007 -0.05 -177.11 95. D(C 3,C 1,C 0,H 15) -62.06 0.000098 -0.37 -62.43 96. D(C 2,C 1,C 0,H 17) -56.70 -0.000059 0.02 -56.69 97. D(C 2,C 1,C 0,H 15) 62.95 -0.000017 -0.03 62.92 98. D(C 3,C 1,C 0,H 16) 57.93 0.000108 -0.38 57.55 99. D(C 3,C 1,C 0,H 17) 178.29 0.000057 -0.32 177.97 100. D(H 18,C 1,C 0,H 15) -179.05 0.000006 -0.14 -179.18 101. D(H 19,C 2,C 1,C 3) 62.42 -0.000105 0.21 62.64 102. D(H 19,C 2,C 1,H 18) -179.54 0.000014 -0.02 -179.56 103. D(H 21,C 2,C 1,C 0) 178.21 0.000038 -0.12 178.09 104. D(H 20,C 2,C 1,C 3) -178.17 -0.000054 0.15 -178.02 105. D(H 20,C 2,C 1,H 18) -60.14 0.000065 -0.08 -60.22 106. D(H 21,C 2,C 1,H 18) 60.18 0.000006 -0.01 60.16 107. D(H 21,C 2,C 1,C 3) -57.86 -0.000113 0.22 -57.64 108. D(H 19,C 2,C 1,C 0) -61.51 0.000046 -0.12 -61.63 109. D(H 20,C 2,C 1,C 0) 57.90 0.000097 -0.19 57.71 110. D(H 23,C 3,C 1,C 2) -60.14 0.000272 -0.49 -60.63 111. D(H 23,C 3,C 1,C 0) 64.12 0.000021 -0.09 64.04 112. D(H 22,C 3,C 1,H 18) 66.10 -0.000178 0.17 66.26 113. D(H 22,C 3,C 1,C 2) -175.54 -0.000044 -0.03 -175.57 114. D(H 22,C 3,C 1,C 0) -51.27 -0.000295 0.37 -50.91 115. D(C 4,C 3,C 1,H 18) -55.62 0.000049 -0.09 -55.71 116. D(C 4,C 3,C 1,C 2) 62.74 0.000183 -0.29 62.45 117. D(H 23,C 3,C 1,H 18) -178.51 0.000138 -0.29 -178.79 118. D(C 4,C 3,C 1,C 0) -172.99 -0.000068 0.11 -172.88 119. D(C 9,C 4,C 3,C 1) -104.81 0.000074 -0.15 -104.96 120. D(C 5,C 4,C 3,H 23) -163.42 -0.000305 0.30 -163.12 121. D(C 5,C 4,C 3,H 22) -47.04 0.000241 -0.24 -47.28 122. D(C 5,C 4,C 3,C 1) 74.26 0.000046 0.00 74.26 123. D(C 9,C 4,C 3,H 23) 17.51 -0.000277 0.15 17.66 124. D(C 9,C 4,C 3,H 22) 133.89 0.000268 -0.39 133.50 125. D(H 24,C 5,C 4,C 9) -179.42 0.000025 -0.07 -179.49 126. D(H 24,C 5,C 4,C 3) 1.48 0.000055 -0.22 1.26 127. D(C 6,C 5,C 4,C 9) 0.30 0.000021 -0.08 0.22 128. D(C 6,C 5,C 4,C 3) -178.81 0.000051 -0.23 -179.04 129. D(H 25,C 6,C 5,H 24) -0.32 -0.000002 -0.00 -0.32 130. D(H 25,C 6,C 5,C 4) 179.96 0.000004 0.01 179.97 131. D(C 7,C 6,C 5,C 4) -0.42 -0.000009 0.04 -0.38 132. D(C 7,C 6,C 5,H 24) 179.30 -0.000014 0.03 179.33 133. D(C 10,C 7,C 6,H 25) 1.01 -0.000056 0.23 1.24 134. D(C 10,C 7,C 6,C 5) -178.60 -0.000044 0.20 -178.41 135. D(C 8,C 7,C 6,H 25) 179.92 -0.000013 0.02 179.95 136. D(C 8,C 7,C 6,C 5) 0.31 -0.000001 -0.01 0.30 137. D(H 26,C 8,C 7,C 10) -1.92 0.000015 -0.11 -2.03 138. D(H 26,C 8,C 7,C 6) 179.18 -0.000026 0.09 179.27 139. D(C 9,C 8,C 7,C 10) 178.81 0.000042 -0.19 178.63 140. D(C 9,C 8,C 7,C 6) -0.09 0.000000 0.02 -0.07 141. D(H 27,C 9,C 8,H 26) 0.79 0.000029 -0.07 0.72 142. D(H 27,C 9,C 8,C 7) -179.94 0.000000 0.01 -179.94 143. D(C 4,C 9,C 8,H 26) -179.29 0.000039 -0.14 -179.42 144. D(C 4,C 9,C 8,C 7) -0.02 0.000011 -0.06 -0.08 145. D(H 27,C 9,C 4,C 5) 179.84 -0.000011 0.02 179.86 146. D(H 27,C 9,C 4,C 3) -1.07 -0.000043 0.18 -0.89 147. D(C 8,C 9,C 4,C 5) -0.08 -0.000022 0.09 0.01 148. D(C 8,C 9,C 4,C 3) 179.01 -0.000053 0.24 179.26 149. D(H 28,C 10,C 7,C 6) -8.29 0.000165 -1.37 -9.66 150. D(C 12,C 10,C 7,C 8) 57.13 0.000152 -1.05 56.07 151. D(C 12,C 10,C 7,C 6) -123.99 0.000199 -1.27 -125.26 152. D(C 11,C 10,C 7,C 8) -65.95 0.000119 -1.35 -67.30 153. D(H 28,C 10,C 7,C 8) 172.83 0.000118 -1.16 171.67 154. D(C 11,C 10,C 7,C 6) 112.93 0.000166 -1.57 111.37 155. D(H 31,C 11,C 10,H 28) 65.87 0.000149 -0.96 64.91 156. D(H 31,C 11,C 10,C 7) -54.15 -0.000116 -0.66 -54.81 157. D(H 30,C 11,C 10,H 28) -54.34 0.000120 -0.93 -55.27 158. D(H 30,C 11,C 10,C 12) 63.63 0.000359 -1.23 62.40 159. D(H 30,C 11,C 10,C 7) -174.35 -0.000145 -0.63 -174.99 160. D(H 29,C 11,C 10,H 28) -173.92 0.000074 -0.88 -174.80 161. D(H 31,C 11,C 10,C 12) -176.16 0.000389 -1.26 -177.42 162. D(H 29,C 11,C 10,C 12) -55.95 0.000313 -1.19 -57.14 163. D(H 29,C 11,C 10,C 7) 66.07 -0.000191 -0.59 65.48 164. D(O 14,C 12,C 10,H 28) -29.13 0.000091 -0.91 -30.04 165. D(O 14,C 12,C 10,C 11) -148.77 -0.000018 -0.64 -149.42 166. D(O 14,C 12,C 10,C 7) 86.99 0.000235 -1.10 85.89 167. D(O 13,C 12,C 10,H 28) 152.41 0.000105 -1.01 151.41 168. D(O 13,C 12,C 10,C 11) 32.77 -0.000005 -0.74 32.03 169. D(O 13,C 12,C 10,C 7) -91.47 0.000248 -1.19 -92.67 170. D(H 32,O 14,C 12,O 13) 1.72 0.000016 0.01 1.74 171. D(H 32,O 14,C 12,C 10) -176.79 0.000028 -0.08 -176.86 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.355171 1.776987 0.170514 C -0.837085 1.708501 -0.044496 C -0.452589 2.217102 -1.439471 C -0.317659 0.273509 0.222720 C 1.188663 0.120823 0.206447 C 1.971121 0.592715 1.274146 C 3.363189 0.474559 1.259639 C 4.025128 -0.127775 0.178953 C 3.249599 -0.602815 -0.890581 C 1.857359 -0.478210 -0.873816 C 5.545937 -0.286650 0.185362 C 5.991157 -1.752191 0.304138 C 6.121904 0.347820 -1.076187 O 6.339574 -0.233562 -2.111694 O 6.341498 1.668088 -0.923355 H -2.883600 1.117990 -0.541178 H -2.636612 1.461491 1.189186 H -2.733570 2.801389 0.018824 H -0.359120 2.372754 0.700779 H -0.911596 1.591744 -2.226184 H -0.802966 3.251541 -1.591459 H 0.637885 2.204768 -1.594271 H -0.699363 -0.051608 1.206822 H -0.764378 -0.407218 -0.523900 H 1.482760 1.057675 2.136658 H 3.945555 0.852088 2.105855 H 3.740434 -1.065830 -1.751292 H 1.276353 -0.857980 -1.720001 H 5.933922 0.289643 1.039229 H 5.691163 -2.323414 -0.586742 H 7.086927 -1.825766 0.395545 H 5.535425 -2.217545 1.191409 H 6.657957 2.003176 -1.780599 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.450629 3.358018 0.322224 1 C 6.0000 0 12.011 -1.581862 3.228599 -0.084085 2 C 6.0000 0 12.011 -0.855268 4.189716 -2.720206 3 C 6.0000 0 12.011 -0.600288 0.516857 0.420879 4 C 6.0000 0 12.011 2.246247 0.228322 0.390128 5 C 6.0000 0 12.011 3.724879 1.120070 2.407787 6 C 6.0000 0 12.011 6.355506 0.896787 2.380373 7 C 6.0000 0 12.011 7.606389 -0.241460 0.338172 8 C 6.0000 0 12.011 6.140852 -1.139155 -1.682955 9 C 6.0000 0 12.011 3.509900 -0.903685 -1.651273 10 C 6.0000 0 12.011 10.480302 -0.541690 0.350283 11 C 6.0000 0 12.011 11.321646 -3.311162 0.574737 12 C 6.0000 0 12.011 11.568723 0.657285 -2.033698 13 O 8.0000 0 15.999 11.980058 -0.441368 -3.990524 14 O 8.0000 0 15.999 11.983694 3.152230 -1.744888 15 H 1.0000 0 1.008 -5.449215 2.112695 -1.022679 16 H 1.0000 0 1.008 -4.982475 2.761818 2.247236 17 H 1.0000 0 1.008 -5.165699 5.293858 0.035572 18 H 1.0000 0 1.008 -0.678638 4.483856 1.324280 19 H 1.0000 0 1.008 -1.722667 3.007960 -4.206878 20 H 1.0000 0 1.008 -1.517386 6.144522 -3.007421 21 H 1.0000 0 1.008 1.205429 4.166408 -3.012735 22 H 1.0000 0 1.008 -1.321605 -0.097525 2.280564 23 H 1.0000 0 1.008 -1.444466 -0.769531 -0.990028 24 H 1.0000 0 1.008 2.802011 1.998715 4.037698 25 H 1.0000 0 1.008 7.456018 1.610214 3.979489 26 H 1.0000 0 1.008 7.068396 -2.014127 -3.309462 27 H 1.0000 0 1.008 2.411958 -1.621347 -3.250332 28 H 1.0000 0 1.008 11.213487 0.547345 1.963858 29 H 1.0000 0 1.008 10.754739 -4.390616 -1.108781 30 H 1.0000 0 1.008 13.392352 -3.450197 0.747471 31 H 1.0000 0 1.008 10.460438 -4.190552 2.251438 32 H 1.0000 0 1.008 12.581715 3.785454 -3.364844 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.534765242320 0.00000000 0.00000000 C 2 1 0 1.533775585053 111.13583730 0.00000000 C 2 1 3 1.549325983463 110.41296207 234.65372435 C 4 2 1 1.514127624630 115.15554658 187.11799175 C 5 4 2 1.405313353833 120.78968680 74.26282063 C 6 5 4 1.397148421598 121.22996949 180.96449758 C 7 6 5 1.403158372714 120.95295348 359.62292673 C 8 7 6 1.403926976887 118.12470981 0.29757206 C 9 8 7 1.397905278884 120.72136953 359.92788039 C 8 7 6 1.529098467041 120.70149982 181.59310835 C 11 8 7 1.536274509353 112.80991925 111.36443415 C 11 8 7 1.525055829484 109.20379736 234.74107542 O 13 11 8 1.207336047132 125.25657310 267.33323458 O 13 11 8 1.347103107480 112.05265470 85.89029799 H 1 2 3 1.104544660500 110.87467675 62.92048081 H 1 2 3 1.102923363408 111.65584491 182.89407621 H 1 2 3 1.102540480145 111.20234379 303.31396326 H 2 1 3 1.106850453734 107.81976667 117.89807394 H 3 2 1 1.104842874553 110.84132812 298.37089763 H 3 2 1 1.102691743051 110.90262039 57.70861878 H 3 2 1 1.101475602381 111.85690888 178.09207613 H 4 2 1 1.104471697848 108.08643729 309.09567619 H 4 2 1 1.104712271397 108.57787049 64.03665613 H 6 5 4 1.094810483569 119.52450335 1.25987684 H 7 6 5 1.094421896073 119.53699864 179.97228492 H 9 8 7 1.093674862433 119.66158772 179.26844349 H 10 9 8 1.094451180185 119.24274119 180.06491150 H 11 8 7 1.100788558329 107.42195530 350.33419075 H 12 11 8 1.099980821588 110.71609870 65.47992077 H 12 11 8 1.102035019135 110.99330533 185.01006555 H 12 11 8 1.100680049373 110.22165120 305.19137469 H 15 13 11 0.973291677268 106.88798831 183.13529155 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.900285987846 0.00000000 0.00000000 C 2 1 0 2.898415806646 111.13583730 0.00000000 C 2 1 3 2.927801800914 110.41296207 234.65372435 C 4 2 1 2.861286542355 115.15554658 187.11799175 C 5 4 2 2.655657371087 120.78968680 74.26282063 C 6 5 4 2.640227885260 121.22996949 180.96449758 C 7 6 5 2.651585046948 120.95295348 359.62292673 C 8 7 6 2.653037498340 118.12470981 0.29757206 C 9 8 7 2.641658138253 120.72136953 359.92788039 C 8 7 6 2.889577334507 120.70149982 181.59310835 C 11 8 7 2.903138089202 112.80991925 111.36443415 C 11 8 7 2.881937856665 109.20379736 234.74107542 O 13 11 8 2.281534480690 125.25657310 267.33323458 O 13 11 8 2.545655947291 112.05265470 85.89029799 H 1 2 3 2.087286911029 110.87467675 62.92048081 H 1 2 3 2.084223103544 111.65584491 182.89407621 H 1 2 3 2.083499559036 111.20234379 303.31396326 H 2 1 3 2.091644228764 107.81976667 117.89807394 H 3 2 1 2.087850453919 110.84132812 298.37089763 H 3 2 1 2.083785404502 110.90262039 57.70861878 H 3 2 1 2.081487231697 111.85690888 178.09207613 H 4 2 1 2.087149031599 108.08643729 309.09567619 H 4 2 1 2.087603649723 108.57787049 64.03665613 H 6 5 4 2.068891982492 119.52450335 1.25987684 H 7 6 5 2.068157658544 119.53699864 179.97228492 H 9 8 7 2.066745969553 119.66158772 179.26844349 H 10 9 8 2.068212997496 119.24274119 180.06491150 H 11 8 7 2.080188906596 107.42195530 350.33419075 H 12 11 8 2.078662505366 110.71609870 65.47992077 H 12 11 8 2.082544376156 110.99330533 185.01006555 H 12 11 8 2.079983854387 110.22165120 305.19137469 H 15 13 11 1.839254718460 106.88798831 183.13529155 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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/ibuprofen/ibuprofen_orca_opt_freq.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction 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 ... 933 # of shells in Aux-J ... 315 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 ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 144 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 10440 Shell pairs after pre-screening ... 8164 Total number of primitive shell pairs ... 36834 Primitive shell pairs kept ... 19514 la=0 lb=0: 2684 shell pairs la=1 lb=0: 3053 shell pairs la=1 lb=1: 910 shell pairs la=2 lb=0: 908 shell pairs la=2 lb=1: 525 shell pairs la=2 lb=2: 84 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 964.783823190827 Eh SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire GTOINT-calculation: 15.5 MB ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.693e-04 Time for diagonalization ... 0.020 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.040 sec Total time needed ... 0.062 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-11 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 ... 147173 Total number of batches ... 2316 Average number of points per batch ... 63 Average number of grid points per atom ... 4460 Time for grid setup = 1.047 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-11 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 ... 18756 Total number of batches ... 311 Average number of points per batch ... 60 Average number of grid points per atom ... 568 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-11 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 ... 39837 Total number of batches ... 637 Average number of points per batch ... 62 Average number of grid points per atom ... 1207 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-11 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 ... 86929 Total number of batches ... 1376 Average number of points per batch ... 63 Average number of grid points per atom ... 2634 UseSFitting ... on Time for X-Grid setup = 1.255 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -655.8208007718 0.000000000000 0.00353163 0.00006110 0.0163368 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -655.82120785 -0.0004070776 0.000991 0.000991 0.010268 0.000187 *** Restarting incremental Fock matrix formation *** 2 -655.82230828 -0.0011004284 0.000739 0.001366 0.001702 0.000040 3 -655.82233689 -0.0000286155 0.000123 0.000378 0.000807 0.000014 4 -655.82233601 0.0000008830 0.000322 0.000358 0.000608 0.000008 5 -655.82233796 -0.0000019473 0.000079 0.000155 0.000225 0.000004 6 -655.82233784 0.0000001150 0.000085 0.000080 0.000132 0.000003 7 -655.82233805 -0.0000002043 0.000009 0.000036 0.000040 0.000001 8 -655.82233804 0.0000000066 0.000017 0.000026 0.000024 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -18.019364018 Eh New exchange energy = -18.019369382 Eh Exchange energy change after final integration = -0.000005364 Eh Total energy after final integration = -655.822343414 Eh Final COS-X integration done in = 6.936 sec Total Energy : -655.82234341 Eh -17845.83323 eV Last Energy change ... -9.0365e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.en.tmp) **** **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 43 sec Maximum memory used throughout the entire SCF-calculation: 68.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -655.822343413535 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 33 Basis set dimensions ... 300 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) RI-J gradient (SHARK) ... done ( 0.9 sec) COSX-gradient ... done ( 8.4 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000378185 0.000068694 0.000190817 2 C : -0.000127522 -0.000159182 -0.000283990 3 C : 0.000193765 0.000196086 -0.000283078 4 C : -0.000060363 -0.000061728 0.000181351 5 C : -0.000347046 -0.000101700 0.000052014 6 C : -0.000173027 0.000259191 0.000407725 7 C : 0.000282933 0.000331610 0.000221251 8 C : 0.000127143 -0.000046176 0.000013831 9 C : 0.000209119 -0.000384605 -0.000294689 10 C : -0.000182750 -0.000069459 -0.000330024 11 C : 0.000075656 -0.000028368 0.000271230 12 C : 0.000289443 -0.000166845 -0.000063418 13 C : 0.000246587 0.000569774 -0.000487970 14 O : -0.000138850 -0.000349768 -0.000005510 15 O : 0.000066872 -0.000302241 0.000056018 16 H : 0.000014456 -0.000183294 -0.000205578 17 H : -0.000037118 -0.000014261 0.000183454 18 H : -0.000014939 0.000174557 -0.000019029 19 H : 0.000084529 0.000028728 0.000131659 20 H : -0.000162552 -0.000212640 -0.000041616 21 H : -0.000066773 0.000183545 0.000092905 22 H : 0.000226433 0.000051884 -0.000024130 23 H : -0.000007618 0.000089730 0.000131373 24 H : -0.000084829 0.000050157 -0.000255014 25 H : -0.000148664 0.000030742 0.000096022 26 H : 0.000108046 0.000012482 0.000110508 27 H : 0.000127600 0.000004538 -0.000154137 28 H : -0.000097094 -0.000073741 -0.000125162 29 H : -0.000040891 -0.000006215 0.000048921 30 H : 0.000015215 -0.000000660 -0.000264840 31 H : 0.000171004 0.000003905 0.000147739 32 H : -0.000154066 -0.000046981 0.000092371 33 H : -0.000028374 0.000247729 0.000110505 Difference to translation invariance: : -0.0000118601 0.0000954884 -0.0002984939 Difference to rotation invariance: : 0.0002891008 0.0003186297 0.0006534504 Norm of the cartesian gradient ... 0.0018564761 RMS gradient ... 0.0001865829 MAX gradient ... 0.0005697735 ------- TIMINGS ------- Total SCF gradient time ... 15.466 sec One electron gradient .... 0.239 sec ( 1.5%) RI-J Coulomb gradient .... 0.917 sec ( 5.9%) COSX gradient .... 8.431 sec ( 54.5%) XC gradient .... 4.875 sec ( 31.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 53.9 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 33 Number of internal coordinates .... 171 Current Energy .... -655.822343414 Eh Current gradient norm .... 0.001856476 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.998553725 Lowest eigenvalues of augmented Hessian: -0.000032551 0.007307693 0.010532310 0.011401361 0.011440861 Length of the computed step .... 0.053840857 The final length of the internal step .... 0.053840857 Converting the step to cartesian space: Initial RMS(Int)= 0.0041173132 Transforming coordinates: Iter 0: RMS(Cart)= 0.0146124005 RMS(Int)= 0.0041180456 Iter 1: RMS(Cart)= 0.0000805856 RMS(Int)= 0.0000470658 Iter 2: RMS(Cart)= 0.0000010261 RMS(Int)= 0.0000004936 Iter 3: RMS(Cart)= 0.0000000160 RMS(Int)= 0.0000000109 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001012812 0.0000050000 NO RMS gradient 0.0001812649 0.0001000000 NO MAX gradient 0.0006873470 0.0003000000 NO RMS step 0.0041173132 0.0020000000 NO MAX step 0.0155709667 0.0040000000 NO ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.28 Max(Dihed) 0.89 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5348 0.000436 -0.0008 1.5339 2. B(C 2,C 1) 1.5338 0.000313 -0.0007 1.5331 3. B(C 3,C 1) 1.5493 0.000211 -0.0006 1.5487 4. B(C 4,C 3) 1.5141 0.000432 -0.0007 1.5134 5. B(C 5,C 4) 1.4053 0.000627 -0.0003 1.4050 6. B(C 6,C 5) 1.3971 0.000687 -0.0005 1.3967 7. B(C 7,C 6) 1.4032 0.000632 -0.0004 1.4028 8. B(C 8,C 7) 1.4039 0.000562 -0.0003 1.4036 9. B(C 9,C 8) 1.3979 0.000687 -0.0005 1.3974 10. B(C 9,C 4) 1.4046 0.000680 -0.0004 1.4042 11. B(C 10,C 7) 1.5291 0.000510 -0.0010 1.5281 12. B(C 11,C 10) 1.5363 0.000299 -0.0006 1.5357 13. B(C 12,C 10) 1.5251 0.000382 -0.0004 1.5246 14. B(O 13,C 12) 1.2073 0.000151 -0.0000 1.2073 15. B(O 14,C 12) 1.3471 -0.000048 0.0002 1.3473 16. B(H 15,C 0) 1.1045 0.000225 -0.0002 1.1044 17. B(H 16,C 0) 1.1029 0.000195 -0.0002 1.1027 18. B(H 17,C 0) 1.1025 0.000168 -0.0002 1.1024 19. B(H 18,C 1) 1.1069 0.000149 -0.0001 1.1068 20. B(H 19,C 2) 1.1048 0.000217 -0.0002 1.1047 21. B(H 20,C 2) 1.1027 0.000173 -0.0002 1.1025 22. B(H 21,C 2) 1.1015 0.000224 -0.0002 1.1012 23. B(H 22,C 3) 1.1045 0.000107 -0.0001 1.1044 24. B(H 23,C 3) 1.1047 0.000165 -0.0001 1.1046 25. B(H 24,C 5) 1.0948 0.000162 -0.0002 1.0946 26. B(H 25,C 6) 1.0944 0.000155 -0.0002 1.0942 27. B(H 26,C 8) 1.0937 0.000170 -0.0002 1.0935 28. B(H 27,C 9) 1.0945 0.000166 -0.0002 1.0943 29. B(H 28,C 10) 1.1008 0.000023 0.0001 1.1009 30. B(H 29,C 11) 1.1000 0.000204 -0.0002 1.0998 31. B(H 30,C 11) 1.1020 0.000184 -0.0002 1.1018 32. B(H 31,C 11) 1.1007 0.000167 -0.0002 1.1005 33. B(H 32,O 14) 0.9733 -0.000020 0.0002 0.9735 34. A(C 1,C 0,H 15) 110.87 -0.000183 0.08 110.95 35. A(H 15,C 0,H 17) 107.55 0.000109 -0.07 107.48 36. A(C 1,C 0,H 17) 111.20 -0.000031 0.04 111.24 37. A(H 16,C 0,H 17) 107.77 0.000005 -0.03 107.75 38. A(C 1,C 0,H 16) 111.66 0.000024 0.03 111.69 39. A(H 15,C 0,H 16) 107.60 0.000089 -0.06 107.54 40. A(C 0,C 1,C 3) 110.41 -0.000061 0.03 110.44 41. A(C 2,C 1,H 18) 107.77 -0.000020 -0.02 107.74 42. A(C 2,C 1,C 3) 112.33 0.000097 -0.01 112.32 43. A(C 3,C 1,H 18) 107.15 -0.000044 -0.01 107.15 44. A(C 0,C 1,H 18) 107.82 0.000007 -0.01 107.81 45. A(C 0,C 1,C 2) 111.14 0.000016 0.02 111.16 46. A(C 1,C 2,H 19) 110.84 -0.000227 0.08 110.92 47. A(H 20,C 2,H 21) 107.80 0.000032 -0.03 107.77 48. A(C 1,C 2,H 20) 110.90 -0.000140 0.06 110.96 49. A(H 19,C 2,H 21) 107.75 0.000103 -0.07 107.68 50. A(C 1,C 2,H 21) 111.86 0.000081 0.03 111.89 51. A(H 19,C 2,H 20) 107.51 0.000167 -0.07 107.43 52. A(C 1,C 3,H 23) 108.58 -0.000242 0.07 108.64 53. A(C 4,C 3,H 22) 108.89 -0.000123 0.02 108.91 54. A(H 22,C 3,H 23) 106.32 0.000145 -0.13 106.19 55. A(C 1,C 3,C 4) 115.16 0.000401 0.02 115.18 56. A(C 1,C 3,H 22) 108.09 -0.000157 0.03 108.12 57. A(C 4,C 3,H 23) 109.44 -0.000040 -0.02 109.42 58. A(C 5,C 4,C 9) 117.55 -0.000044 -0.02 117.53 59. A(C 3,C 4,C 5) 120.79 -0.000015 0.02 120.81 60. A(C 3,C 4,C 9) 121.66 0.000059 -0.00 121.66 61. A(C 4,C 5,C 6) 121.23 -0.000031 0.02 121.25 62. A(C 6,C 5,H 24) 119.24 0.000096 -0.04 119.21 63. A(C 4,C 5,H 24) 119.52 -0.000065 0.02 119.54 64. A(C 5,C 6,C 7) 120.95 0.000049 0.01 120.96 65. A(C 7,C 6,H 25) 119.51 -0.000065 0.01 119.52 66. A(C 5,C 6,H 25) 119.54 0.000016 -0.01 119.52 67. A(C 8,C 7,C 10) 121.16 0.000102 -0.01 121.15 68. A(C 6,C 7,C 10) 120.70 -0.000106 0.03 120.73 69. A(C 6,C 7,C 8) 118.12 0.000004 -0.02 118.10 70. A(C 9,C 8,H 26) 119.61 0.000071 -0.02 119.59 71. A(C 7,C 8,C 9) 120.72 -0.000042 0.02 120.74 72. A(C 7,C 8,H 26) 119.66 -0.000029 0.01 119.67 73. A(C 4,C 9,C 8) 121.42 0.000064 0.00 121.43 74. A(C 4,C 9,H 27) 119.33 -0.000044 0.00 119.33 75. A(C 8,C 9,H 27) 119.24 -0.000020 -0.01 119.24 76. A(C 7,C 10,C 11) 112.81 0.000251 -0.03 112.78 77. A(C 12,C 10,H 28) 106.90 0.000088 -0.05 106.86 78. A(C 11,C 10,H 28) 109.71 -0.000022 -0.02 109.70 79. A(C 7,C 10,H 28) 107.42 -0.000124 -0.02 107.40 80. A(C 11,C 10,C 12) 110.57 -0.000172 0.01 110.59 81. A(C 7,C 10,C 12) 109.20 -0.000027 0.10 109.30 82. A(H 30,C 11,H 31) 108.46 0.000011 -0.02 108.43 83. A(H 29,C 11,H 31) 108.69 0.000088 -0.04 108.65 84. A(C 10,C 11,H 31) 110.22 -0.000059 0.03 110.25 85. A(H 29,C 11,H 30) 107.68 0.000054 -0.05 107.63 86. A(C 10,C 11,H 30) 110.99 0.000021 0.02 111.01 87. A(C 10,C 11,H 29) 110.72 -0.000108 0.06 110.78 88. A(O 13,C 12,O 14) 122.67 0.000544 -0.09 122.58 89. A(C 10,C 12,O 14) 112.05 -0.000277 0.09 112.14 90. A(C 10,C 12,O 13) 125.26 -0.000266 0.00 125.26 91. A(C 12,O 14,H 32) 106.89 0.000470 -0.28 106.60 92. D(H 18,C 1,C 0,H 16) -59.21 0.000035 -0.11 -59.32 93. D(H 18,C 1,C 0,H 17) 61.21 0.000036 -0.09 61.12 94. D(C 2,C 1,C 0,H 16) -177.11 0.000045 -0.09 -177.19 95. D(C 3,C 1,C 0,H 15) -62.43 -0.000052 -0.10 -62.53 96. D(C 2,C 1,C 0,H 17) -56.69 0.000046 -0.07 -56.76 97. D(C 2,C 1,C 0,H 15) 62.92 0.000041 -0.08 62.84 98. D(C 3,C 1,C 0,H 16) 57.55 -0.000048 -0.11 57.44 99. D(C 3,C 1,C 0,H 17) 177.97 -0.000047 -0.09 177.88 100. D(H 18,C 1,C 0,H 15) -179.18 0.000031 -0.10 -179.28 101. D(H 19,C 2,C 1,C 3) 62.64 0.000023 0.03 62.67 102. D(H 19,C 2,C 1,H 18) -179.56 0.000012 -0.00 -179.56 103. D(H 21,C 2,C 1,C 0) 178.09 -0.000012 -0.00 178.09 104. D(H 20,C 2,C 1,C 3) -178.02 -0.000007 0.03 -178.00 105. D(H 20,C 2,C 1,H 18) -60.22 -0.000017 -0.00 -60.23 106. D(H 21,C 2,C 1,H 18) 60.16 -0.000018 0.01 60.17 107. D(H 21,C 2,C 1,C 3) -57.64 -0.000007 0.05 -57.59 108. D(H 19,C 2,C 1,C 0) -61.63 0.000019 -0.02 -61.65 109. D(H 20,C 2,C 1,C 0) 57.71 -0.000011 -0.02 57.69 110. D(H 23,C 3,C 1,C 2) -60.63 -0.000028 -0.15 -60.78 111. D(H 23,C 3,C 1,C 0) 64.04 0.000018 -0.11 63.93 112. D(H 22,C 3,C 1,H 18) 66.26 0.000004 -0.01 66.25 113. D(H 22,C 3,C 1,C 2) -175.57 0.000008 -0.05 -175.62 114. D(H 22,C 3,C 1,C 0) -50.90 0.000054 -0.01 -50.91 115. D(C 4,C 3,C 1,H 18) -55.71 0.000010 -0.08 -55.79 116. D(C 4,C 3,C 1,C 2) 62.45 0.000014 -0.12 62.33 117. D(H 23,C 3,C 1,H 18) -178.80 -0.000032 -0.11 -178.91 118. D(C 4,C 3,C 1,C 0) -172.88 0.000060 -0.07 -172.95 119. D(C 9,C 4,C 3,C 1) -104.96 0.000011 -0.02 -104.98 120. D(C 5,C 4,C 3,H 23) -163.12 -0.000045 0.07 -163.04 121. D(C 5,C 4,C 3,H 22) -47.28 0.000038 -0.08 -47.36 122. D(C 5,C 4,C 3,C 1) 74.26 0.000017 -0.01 74.25 123. D(C 9,C 4,C 3,H 23) 17.66 -0.000051 0.06 17.72 124. D(C 9,C 4,C 3,H 22) 133.50 0.000032 -0.09 133.40 125. D(H 24,C 5,C 4,C 9) -179.49 0.000010 -0.03 -179.52 126. D(H 24,C 5,C 4,C 3) 1.26 0.000003 -0.04 1.22 127. D(C 6,C 5,C 4,C 9) 0.22 -0.000006 -0.00 0.21 128. D(C 6,C 5,C 4,C 3) -179.04 -0.000013 -0.01 -179.05 129. D(H 25,C 6,C 5,H 24) -0.32 -0.000004 0.01 -0.32 130. D(H 25,C 6,C 5,C 4) 179.97 0.000012 -0.02 179.95 131. D(C 7,C 6,C 5,C 4) -0.38 -0.000007 0.03 -0.35 132. D(C 7,C 6,C 5,H 24) 179.33 -0.000024 0.06 179.39 133. D(C 10,C 7,C 6,H 25) 1.24 -0.000034 0.14 1.38 134. D(C 10,C 7,C 6,C 5) -178.41 -0.000015 0.09 -178.32 135. D(C 8,C 7,C 6,H 25) 179.95 -0.000005 0.01 179.95 136. D(C 8,C 7,C 6,C 5) 0.30 0.000014 -0.05 0.25 137. D(H 26,C 8,C 7,C 10) -2.03 -0.000013 -0.01 -2.05 138. D(H 26,C 8,C 7,C 6) 179.27 -0.000039 0.12 179.39 139. D(C 9,C 8,C 7,C 10) 178.63 0.000018 -0.10 178.53 140. D(C 9,C 8,C 7,C 6) -0.07 -0.000008 0.03 -0.04 141. D(H 27,C 9,C 8,H 26) 0.72 0.000043 -0.11 0.61 142. D(H 27,C 9,C 8,C 7) -179.94 0.000011 -0.03 -179.96 143. D(C 4,C 9,C 8,H 26) -179.42 0.000026 -0.09 -179.51 144. D(C 4,C 9,C 8,C 7) -0.08 -0.000006 -0.00 -0.09 145. D(H 27,C 9,C 4,C 5) 179.86 -0.000005 0.01 179.88 146. D(H 27,C 9,C 4,C 3) -0.89 0.000001 0.02 -0.87 147. D(C 8,C 9,C 4,C 5) 0.01 0.000012 -0.01 -0.00 148. D(C 8,C 9,C 4,C 3) 179.25 0.000018 0.00 179.26 149. D(H 28,C 10,C 7,C 6) -9.67 0.000099 -0.84 -10.50 150. D(C 12,C 10,C 7,C 8) 56.08 0.000048 -0.68 55.40 151. D(C 12,C 10,C 7,C 6) -125.26 0.000076 -0.82 -126.08 152. D(C 11,C 10,C 7,C 8) -67.30 0.000115 -0.76 -68.06 153. D(H 28,C 10,C 7,C 8) 171.67 0.000071 -0.70 170.97 154. D(C 11,C 10,C 7,C 6) 111.36 0.000143 -0.89 110.47 155. D(H 31,C 11,C 10,H 28) 64.91 0.000069 -0.63 64.28 156. D(H 31,C 11,C 10,C 7) -54.81 0.000077 -0.57 -55.38 157. D(H 30,C 11,C 10,H 28) -55.27 0.000080 -0.63 -55.91 158. D(H 30,C 11,C 10,C 12) 62.40 0.000071 -0.69 61.71 159. D(H 30,C 11,C 10,C 7) -174.99 0.000088 -0.57 -175.56 160. D(H 29,C 11,C 10,H 28) -174.80 0.000070 -0.62 -175.42 161. D(H 31,C 11,C 10,C 12) -177.42 0.000060 -0.69 -178.11 162. D(H 29,C 11,C 10,C 12) -57.13 0.000061 -0.67 -57.81 163. D(H 29,C 11,C 10,C 7) 65.48 0.000078 -0.56 64.92 164. D(O 14,C 12,C 10,H 28) -30.04 0.000083 -0.57 -30.60 165. D(O 14,C 12,C 10,C 11) -149.41 0.000153 -0.53 -149.94 166. D(O 14,C 12,C 10,C 7) 85.89 -0.000029 -0.57 85.32 167. D(O 13,C 12,C 10,H 28) 151.41 0.000066 -0.54 150.87 168. D(O 13,C 12,C 10,C 11) 32.03 0.000136 -0.50 31.53 169. D(O 13,C 12,C 10,C 7) -92.67 -0.000046 -0.54 -93.21 170. D(H 32,O 14,C 12,O 13) 1.74 0.000042 -0.09 1.64 171. D(H 32,O 14,C 12,C 10) -176.86 0.000038 -0.06 -176.93 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.355759 1.772120 0.170307 C -0.837922 1.706850 -0.041434 C -0.450296 2.224262 -1.431498 C -0.316739 0.271792 0.218328 C 1.189074 0.121075 0.202906 C 1.970035 0.587966 1.273481 C 3.361744 0.471295 1.259903 C 4.025442 -0.124007 0.176895 C 3.251380 -0.594338 -0.895354 C 1.859434 -0.471473 -0.879360 C 5.545230 -0.283338 0.184471 C 5.989015 -1.747574 0.316319 C 6.123575 0.340308 -1.080866 O 6.350616 -0.251346 -2.108493 O 6.333721 1.664110 -0.944122 H -2.882966 1.118520 -0.546948 H -2.639891 1.448658 1.185484 H -2.735497 2.796835 0.025511 H -0.362806 2.367337 0.708879 H -0.905420 1.604123 -2.224329 H -0.801166 3.258980 -1.579190 H 0.640322 2.214280 -1.583814 H -0.699625 -0.060288 1.199581 H -0.761432 -0.406572 -0.531523 H 1.480986 1.048415 2.137774 H 3.942533 0.845341 2.108523 H 3.743009 -1.053712 -1.757363 H 1.279930 -0.847227 -1.728124 H 5.933122 0.299842 1.033847 H 5.680250 -2.329578 -0.564280 H 7.085255 -1.822328 0.398025 H 5.541428 -2.202030 1.213132 H 6.653218 1.985502 -1.805668 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.451738 3.348821 0.321834 1 C 6.0000 0 12.011 -1.583442 3.225479 -0.078299 2 C 6.0000 0 12.011 -0.850937 4.203246 -2.705139 3 C 6.0000 0 12.011 -0.598550 0.513613 0.412580 4 C 6.0000 0 12.011 2.247024 0.228799 0.383437 5 C 6.0000 0 12.011 3.722826 1.111094 2.406529 6 C 6.0000 0 12.011 6.352776 0.890618 2.380872 7 C 6.0000 0 12.011 7.606984 -0.234338 0.334283 8 C 6.0000 0 12.011 6.144217 -1.123135 -1.691973 9 C 6.0000 0 12.011 3.513821 -0.890955 -1.661749 10 C 6.0000 0 12.011 10.478965 -0.535432 0.348599 11 C 6.0000 0 12.011 11.317599 -3.302436 0.597756 12 C 6.0000 0 12.011 11.571879 0.643090 -2.042540 13 O 8.0000 0 15.999 12.000925 -0.474975 -3.984475 14 O 8.0000 0 15.999 11.968999 3.144712 -1.784132 15 H 1.0000 0 1.008 -5.448015 2.113696 -1.033582 16 H 1.0000 0 1.008 -4.988671 2.737567 2.240240 17 H 1.0000 0 1.008 -5.169341 5.285252 0.048210 18 H 1.0000 0 1.008 -0.685605 4.473618 1.339586 19 H 1.0000 0 1.008 -1.710996 3.031352 -4.203373 20 H 1.0000 0 1.008 -1.513983 6.158580 -2.984237 21 H 1.0000 0 1.008 1.210034 4.184383 -2.992975 22 H 1.0000 0 1.008 -1.322100 -0.113927 2.266879 23 H 1.0000 0 1.008 -1.438899 -0.768309 -1.004433 24 H 1.0000 0 1.008 2.798658 1.981216 4.039808 25 H 1.0000 0 1.008 7.450309 1.597463 3.984531 26 H 1.0000 0 1.008 7.073262 -1.991228 -3.320934 27 H 1.0000 0 1.008 2.418718 -1.601027 -3.265681 28 H 1.0000 0 1.008 11.211976 0.566620 1.953687 29 H 1.0000 0 1.008 10.734116 -4.402265 -1.066334 30 H 1.0000 0 1.008 13.389191 -3.443701 0.752158 31 H 1.0000 0 1.008 10.471781 -4.161234 2.292487 32 H 1.0000 0 1.008 12.572760 3.752055 -3.412218 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.533924082325 0.00000000 0.00000000 C 2 1 0 1.533051054906 111.16142849 0.00000000 C 2 1 3 1.548708929971 110.44286532 234.63038773 C 4 2 1 1.513415003165 115.17641844 187.04558347 C 5 4 2 1.404996720106 120.81013646 74.25265843 C 6 5 4 1.396657621742 121.24570785 180.95096084 C 7 6 5 1.402777898988 120.95807729 359.65404984 C 8 7 6 1.403603074899 118.10339812 0.25075746 C 9 8 7 1.397449186169 120.73757275 359.96147988 C 8 7 6 1.528135181582 120.72824305 181.67876262 C 11 8 7 1.535680621136 112.78315992 110.47315286 C 11 8 7 1.524629119133 109.29904730 233.92241488 O 13 11 8 1.207319613250 125.25990885 266.79321076 O 13 11 8 1.347334897936 112.13794422 85.31758979 H 1 2 3 1.104352920288 110.94959991 62.84245516 H 1 2 3 1.102698045450 111.68904414 182.80905951 H 1 2 3 1.102364843877 111.24065690 303.24448227 H 2 1 3 1.106772736788 107.80655948 117.87576435 H 3 2 1 1.104668141825 110.92393963 298.35074403 H 3 2 1 1.102526549010 110.96177865 57.68829504 H 3 2 1 1.101249089838 111.88581069 178.08926228 H 4 2 1 1.104416482865 108.11780445 309.08832255 H 4 2 1 1.104629752708 108.64530842 63.92986921 H 6 5 4 1.094616399577 119.54400385 1.21684399 H 7 6 5 1.094249277186 119.52416353 179.94996801 H 9 8 7 1.093519279079 119.67126081 179.38640819 H 10 9 8 1.094264918906 119.23738906 180.03798682 H 11 8 7 1.100908682331 107.39793899 349.49736570 H 12 11 8 1.099781397862 110.77518832 64.92243397 H 12 11 8 1.101818859633 111.01276957 184.43759446 H 12 11 8 1.100517531167 110.25318714 304.62183559 H 15 13 11 0.973464075580 106.60391345 183.07303265 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.898696425820 0.00000000 0.00000000 C 2 1 0 2.897046643092 111.16142849 0.00000000 C 2 1 3 2.926635738803 110.44286532 234.63038773 C 4 2 1 2.859939882950 115.17641844 187.04558347 C 5 4 2 2.655059020057 120.81013646 74.25265843 C 6 5 4 2.639300407945 121.24570785 180.95096084 C 7 6 5 2.650866055805 120.95807729 359.65404984 C 8 7 6 2.652425412288 118.10339812 0.25075746 C 9 8 7 2.640796247931 120.73757275 359.96147988 C 8 7 6 2.887756988800 120.72824305 181.67876262 C 11 8 7 2.902015803117 112.78315992 110.47315286 C 11 8 7 2.881131490963 109.29904730 233.92241488 O 13 11 8 2.281503425153 125.25990885 266.79321076 O 13 11 8 2.546093967773 112.13794422 85.31758979 H 1 2 3 2.086924574540 110.94959991 62.84245516 H 1 2 3 2.083797314311 111.68904414 182.80905951 H 1 2 3 2.083167654590 111.24065690 303.24448227 H 2 1 3 2.091497365019 107.80655948 117.87576435 H 3 2 1 2.087520256916 110.92393963 298.35074403 H 3 2 1 2.083473233006 110.96177865 57.68829504 H 3 2 1 2.081059185025 111.88581069 178.08926228 H 4 2 1 2.087044690403 108.11780445 309.08832255 H 4 2 1 2.087447712000 108.64530842 63.92986921 H 6 5 4 2.068525216900 119.54400385 1.21684399 H 7 6 5 2.067831456122 119.52416353 179.94996801 H 9 8 7 2.066451959622 119.67126081 179.38640819 H 10 9 8 2.067861014690 119.23738906 180.03798682 H 11 8 7 2.080415908061 107.39793899 349.49736570 H 12 11 8 2.078285649140 110.77518832 64.92243397 H 12 11 8 2.082135893896 111.01276957 184.43759446 H 12 11 8 2.079676739485 110.25318714 304.62183559 H 15 13 11 1.839580504057 106.60391345 183.07303265 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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/ibuprofen/ibuprofen_orca_opt_freq.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction 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 ... 933 # of shells in Aux-J ... 315 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 ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 144 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 10440 Shell pairs after pre-screening ... 8163 Total number of primitive shell pairs ... 36834 Primitive shell pairs kept ... 19513 la=0 lb=0: 2683 shell pairs la=1 lb=0: 3052 shell pairs la=1 lb=1: 911 shell pairs la=2 lb=0: 908 shell pairs la=2 lb=1: 525 shell pairs la=2 lb=2: 84 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 964.996285040960 Eh SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire GTOINT-calculation: 15.5 MB ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.684e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.040 sec Total time needed ... 0.062 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-11 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 ... 147169 Total number of batches ... 2315 Average number of points per batch ... 63 Average number of grid points per atom ... 4460 Time for grid setup = 1.111 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-11 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 ... 18755 Total number of batches ... 311 Average number of points per batch ... 60 Average number of grid points per atom ... 568 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-11 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 ... 39840 Total number of batches ... 637 Average number of points per batch ... 62 Average number of grid points per atom ... 1207 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-11 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 ... 86935 Total number of batches ... 1376 Average number of points per batch ... 63 Average number of grid points per atom ... 2634 UseSFitting ... on Time for X-Grid setup = 1.235 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -655.82195576 -655.8219557567 0.002046 0.002046 0.005033 0.000107 *** Restarting incremental Fock matrix formation *** 1 -655.82232108 -0.0003653202 0.000647 0.001174 0.001714 0.000044 2 -655.82235616 -0.0000350872 0.000134 0.000348 0.000564 0.000010 3 -655.82235595 0.0000002179 0.000289 0.000319 0.000528 0.000006 4 -655.82235690 -0.0000009532 0.000066 0.000088 0.000136 0.000004 5 -655.82235687 0.0000000267 0.000031 0.000028 0.000083 0.000002 6 -655.82235697 -0.0000001014 0.000008 0.000031 0.000042 0.000001 7 -655.82235697 0.0000000010 0.000013 0.000023 0.000021 0.000000 8 -655.82235698 -0.0000000052 0.000003 0.000007 0.000011 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -18.020201180 Eh New exchange energy = -18.020205992 Eh Exchange energy change after final integration = -0.000004812 Eh Total energy after final integration = -655.822361792 Eh Final COS-X integration done in = 6.719 sec Total Energy : -655.82236179 Eh -17845.83373 eV Last Energy change ... -1.0059e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.3291e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.en.tmp) **** **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 44 sec Maximum memory used throughout the entire SCF-calculation: 69.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -655.822361791803 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 33 Basis set dimensions ... 300 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) RI-J gradient (SHARK) ... done ( 0.9 sec) COSX-gradient ... done ( 8.4 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000102385 0.000046013 0.000153648 2 C : -0.000288628 -0.000226475 -0.000375842 3 C : 0.000114590 0.000023471 0.000180581 4 C : 0.000256501 0.000329696 0.000064193 5 C : -0.000417495 -0.000116316 -0.000031349 6 C : 0.000019608 0.000127565 0.000206937 7 C : 0.000045771 0.000161385 0.000100564 8 C : 0.000299438 0.000028676 0.000115118 9 C : 0.000063553 -0.000191687 -0.000143716 10 C : -0.000009006 -0.000027800 -0.000128331 11 C : -0.000319317 -0.000310804 0.000028704 12 C : 0.000098880 0.000117932 -0.000082698 13 C : 0.000388377 0.000396290 -0.000443368 14 O : -0.000153297 -0.000163185 0.000122632 15 O : -0.000031515 0.000061703 0.000284953 16 H : -0.000040542 -0.000046726 -0.000060899 17 H : -0.000067624 0.000009044 0.000003430 18 H : -0.000045277 0.000020153 -0.000015131 19 H : 0.000048515 0.000005234 0.000074607 20 H : -0.000035916 -0.000039535 -0.000051304 21 H : -0.000013146 0.000048341 0.000002247 22 H : 0.000053094 0.000043881 -0.000084109 23 H : -0.000050947 -0.000009605 -0.000003816 24 H : -0.000041578 -0.000037753 -0.000072739 25 H : -0.000032852 0.000004690 -0.000000596 26 H : 0.000023229 -0.000014072 0.000010548 27 H : 0.000034396 0.000028948 -0.000046778 28 H : -0.000020684 -0.000005679 -0.000036883 29 H : -0.000075692 0.000015894 0.000037645 30 H : 0.000093138 -0.000018616 -0.000101692 31 H : 0.000029660 -0.000029137 0.000081805 32 H : -0.000031027 -0.000048363 0.000003636 33 H : -0.000005405 -0.000097829 -0.000104697 Difference to translation invariance: : -0.0000088142 0.0000853350 -0.0003126978 Difference to rotation invariance: : 0.0001650453 0.0002683659 0.0005349706 Norm of the cartesian gradient ... 0.0014185855 RMS gradient ... 0.0001425732 MAX gradient ... 0.0004433679 ------- TIMINGS ------- Total SCF gradient time ... 15.359 sec One electron gradient .... 0.203 sec ( 1.3%) RI-J Coulomb gradient .... 0.929 sec ( 6.0%) COSX gradient .... 8.380 sec ( 54.6%) XC gradient .... 4.972 sec ( 32.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 53.9 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 33 Number of internal coordinates .... 171 Current Energy .... -655.822361792 Eh Current gradient norm .... 0.001418585 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999094503 Lowest eigenvalues of augmented Hessian: -0.000013020 0.004764884 0.010532119 0.011416663 0.011460414 Length of the computed step .... 0.042584711 The final length of the internal step .... 0.042584711 Converting the step to cartesian space: Initial RMS(Int)= 0.0032565342 Transforming coordinates: Iter 0: RMS(Cart)= 0.0101102174 RMS(Int)= 0.0032572452 Iter 1: RMS(Cart)= 0.0000416402 RMS(Int)= 0.0000259698 Iter 2: RMS(Cart)= 0.0000004299 RMS(Int)= 0.0000002672 Iter 3: RMS(Cart)= 0.0000000053 RMS(Int)= 0.0000000038 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000183783 0.0000050000 NO RMS gradient 0.0000866854 0.0001000000 YES MAX gradient 0.0003494090 0.0003000000 NO RMS step 0.0032565342 0.0020000000 NO MAX step 0.0112054763 0.0040000000 NO ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.08 Max(Dihed) 0.64 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5339 0.000066 -0.0003 1.5336 2. B(C 2,C 1) 1.5331 -0.000031 -0.0001 1.5329 3. B(C 3,C 1) 1.5487 -0.000068 -0.0001 1.5486 4. B(C 4,C 3) 1.5134 0.000020 -0.0002 1.5132 5. B(C 5,C 4) 1.4050 0.000306 -0.0004 1.4046 6. B(C 6,C 5) 1.3967 0.000217 -0.0003 1.3963 7. B(C 7,C 6) 1.4028 0.000258 -0.0003 1.4024 8. B(C 8,C 7) 1.4036 0.000222 -0.0003 1.4033 9. B(C 9,C 8) 1.3974 0.000253 -0.0004 1.3971 10. B(C 9,C 4) 1.4042 0.000283 -0.0004 1.4038 11. B(C 10,C 7) 1.5281 0.000002 -0.0003 1.5279 12. B(C 11,C 10) 1.5357 0.000036 -0.0002 1.5355 13. B(C 12,C 10) 1.5246 0.000260 -0.0006 1.5241 14. B(O 13,C 12) 1.2073 -0.000051 0.0000 1.2074 15. B(O 14,C 12) 1.3473 -0.000040 0.0001 1.3475 16. B(H 15,C 0) 1.1044 0.000076 -0.0002 1.1042 17. B(H 16,C 0) 1.1027 0.000031 -0.0001 1.1026 18. B(H 17,C 0) 1.1024 0.000034 -0.0001 1.1023 19. B(H 18,C 1) 1.1068 0.000082 -0.0002 1.1066 20. B(H 19,C 2) 1.1047 0.000072 -0.0002 1.1045 21. B(H 20,C 2) 1.1025 0.000043 -0.0001 1.1024 22. B(H 21,C 2) 1.1012 0.000061 -0.0001 1.1011 23. B(H 22,C 3) 1.1044 0.000031 -0.0001 1.1044 24. B(H 23,C 3) 1.1046 0.000078 -0.0001 1.1045 25. B(H 24,C 5) 1.0946 0.000023 -0.0001 1.0945 26. B(H 25,C 6) 1.0942 0.000024 -0.0001 1.0942 27. B(H 26,C 8) 1.0935 0.000033 -0.0001 1.0934 28. B(H 27,C 9) 1.0943 0.000033 -0.0001 1.0942 29. B(H 28,C 10) 1.1009 0.000014 0.0000 1.1009 30. B(H 29,C 11) 1.0998 0.000059 -0.0001 1.0996 31. B(H 30,C 11) 1.1018 0.000039 -0.0001 1.1017 32. B(H 31,C 11) 1.1005 0.000043 -0.0001 1.1004 33. B(H 32,O 14) 0.9735 0.000060 -0.0000 0.9734 34. A(C 1,C 0,H 15) 110.95 -0.000015 0.03 110.98 35. A(H 15,C 0,H 17) 107.48 -0.000018 -0.02 107.46 36. A(C 1,C 0,H 17) 111.24 0.000033 0.01 111.25 37. A(H 16,C 0,H 17) 107.75 -0.000053 -0.00 107.75 38. A(C 1,C 0,H 16) 111.69 0.000078 -0.01 111.68 39. A(H 15,C 0,H 16) 107.54 -0.000032 -0.02 107.52 40. A(C 0,C 1,C 3) 110.44 -0.000031 0.01 110.45 41. A(C 2,C 1,H 18) 107.74 -0.000023 0.00 107.75 42. A(C 2,C 1,C 3) 112.32 0.000047 -0.03 112.28 43. A(C 3,C 1,H 18) 107.15 -0.000034 0.03 107.18 44. A(C 0,C 1,H 18) 107.81 -0.000013 0.02 107.82 45. A(C 0,C 1,C 2) 111.16 0.000048 -0.02 111.14 46. A(C 1,C 2,H 19) 110.92 -0.000043 0.04 110.96 47. A(H 20,C 2,H 21) 107.77 -0.000039 -0.01 107.76 48. A(C 1,C 2,H 20) 110.96 -0.000039 0.03 110.99 49. A(H 19,C 2,H 21) 107.68 -0.000030 -0.02 107.65 50. A(C 1,C 2,H 21) 111.89 0.000127 -0.02 111.87 51. A(H 19,C 2,H 20) 107.43 0.000020 -0.02 107.41 52. A(C 1,C 3,H 23) 108.65 -0.000105 0.04 108.68 53. A(C 4,C 3,H 22) 108.91 -0.000084 0.02 108.93 54. A(H 22,C 3,H 23) 106.19 0.000038 -0.03 106.17 55. A(C 1,C 3,C 4) 115.18 0.000349 -0.07 115.11 56. A(C 1,C 3,H 22) 108.12 -0.000123 0.04 108.15 57. A(C 4,C 3,H 23) 109.42 -0.000098 0.00 109.42 58. A(C 5,C 4,C 9) 117.53 -0.000078 0.00 117.53 59. A(C 3,C 4,C 5) 120.81 0.000026 0.00 120.81 60. A(C 3,C 4,C 9) 121.66 0.000052 -0.01 121.65 61. A(C 4,C 5,C 6) 121.25 0.000002 0.01 121.25 62. A(C 6,C 5,H 24) 119.21 0.000019 -0.02 119.19 63. A(C 4,C 5,H 24) 119.54 -0.000021 0.01 119.55 64. A(C 5,C 6,C 7) 120.96 0.000050 -0.01 120.95 65. A(C 7,C 6,H 25) 119.52 -0.000046 0.01 119.53 66. A(C 5,C 6,H 25) 119.52 -0.000004 -0.00 119.52 67. A(C 8,C 7,C 10) 121.15 0.000074 -0.02 121.14 68. A(C 6,C 7,C 10) 120.73 -0.000049 0.02 120.75 69. A(C 6,C 7,C 8) 118.10 -0.000025 -0.00 118.10 70. A(C 9,C 8,H 26) 119.59 0.000024 -0.01 119.57 71. A(C 7,C 8,C 9) 120.74 -0.000017 0.01 120.75 72. A(C 7,C 8,H 26) 119.67 -0.000007 0.00 119.68 73. A(C 4,C 9,C 8) 121.43 0.000068 -0.01 121.42 74. A(C 4,C 9,H 27) 119.33 -0.000041 0.01 119.34 75. A(C 8,C 9,H 27) 119.24 -0.000026 0.00 119.24 76. A(C 7,C 10,C 11) 112.78 0.000234 -0.08 112.70 77. A(C 12,C 10,H 28) 106.86 0.000076 -0.02 106.83 78. A(C 11,C 10,H 28) 109.70 0.000006 0.00 109.70 79. A(C 7,C 10,H 28) 107.40 -0.000161 0.05 107.44 80. A(C 11,C 10,C 12) 110.59 -0.000217 0.05 110.64 81. A(C 7,C 10,C 12) 109.30 0.000057 0.01 109.31 82. A(H 30,C 11,H 31) 108.43 -0.000046 0.01 108.44 83. A(H 29,C 11,H 31) 108.65 0.000000 -0.02 108.63 84. A(C 10,C 11,H 31) 110.25 0.000026 0.00 110.25 85. A(H 29,C 11,H 30) 107.63 -0.000038 -0.01 107.62 86. A(C 10,C 11,H 30) 111.01 0.000028 0.01 111.02 87. A(C 10,C 11,H 29) 110.78 0.000026 0.01 110.79 88. A(O 13,C 12,O 14) 122.59 0.000254 -0.06 122.52 89. A(C 10,C 12,O 14) 112.14 0.000064 0.02 112.15 90. A(C 10,C 12,O 13) 125.26 -0.000319 0.05 125.31 91. A(C 12,O 14,H 32) 106.60 -0.000259 -0.05 106.55 92. D(H 18,C 1,C 0,H 16) -59.32 0.000022 -0.09 -59.40 93. D(H 18,C 1,C 0,H 17) 61.12 0.000031 -0.09 61.03 94. D(C 2,C 1,C 0,H 16) -177.19 0.000030 -0.09 -177.28 95. D(C 3,C 1,C 0,H 15) -62.53 -0.000045 -0.03 -62.56 96. D(C 2,C 1,C 0,H 17) -56.76 0.000040 -0.09 -56.85 97. D(C 2,C 1,C 0,H 15) 62.84 0.000029 -0.09 62.76 98. D(C 3,C 1,C 0,H 16) 57.44 -0.000043 -0.04 57.40 99. D(C 3,C 1,C 0,H 17) 177.87 -0.000034 -0.04 177.84 100. D(H 18,C 1,C 0,H 15) -179.28 0.000020 -0.09 -179.37 101. D(H 19,C 2,C 1,C 3) 62.67 0.000035 -0.03 62.64 102. D(H 19,C 2,C 1,H 18) -179.56 0.000007 -0.01 -179.57 103. D(H 21,C 2,C 1,C 0) 178.09 -0.000015 0.02 178.11 104. D(H 20,C 2,C 1,C 3) -178.00 0.000007 -0.01 -178.01 105. D(H 20,C 2,C 1,H 18) -60.23 -0.000022 0.01 -60.22 106. D(H 21,C 2,C 1,H 18) 60.17 -0.000012 0.01 60.19 107. D(H 21,C 2,C 1,C 3) -57.60 0.000017 -0.01 -57.61 108. D(H 19,C 2,C 1,C 0) -61.65 0.000004 0.00 -61.65 109. D(H 20,C 2,C 1,C 0) 57.69 -0.000024 0.02 57.71 110. D(H 23,C 3,C 1,C 2) -60.78 -0.000063 -0.04 -60.82 111. D(H 23,C 3,C 1,C 0) 63.93 0.000012 -0.09 63.84 112. D(H 22,C 3,C 1,H 18) 66.25 0.000033 -0.06 66.20 113. D(H 22,C 3,C 1,C 2) -175.62 0.000011 -0.05 -175.67 114. D(H 22,C 3,C 1,C 0) -50.91 0.000086 -0.10 -51.01 115. D(C 4,C 3,C 1,H 18) -55.79 -0.000003 -0.06 -55.85 116. D(C 4,C 3,C 1,C 2) 62.33 -0.000025 -0.05 62.28 117. D(H 23,C 3,C 1,H 18) -178.91 -0.000041 -0.05 -178.95 118. D(C 4,C 3,C 1,C 0) -172.95 0.000049 -0.10 -173.06 119. D(C 9,C 4,C 3,C 1) -104.98 -0.000018 0.05 -104.93 120. D(C 5,C 4,C 3,H 23) -163.04 0.000029 0.03 -163.01 121. D(C 5,C 4,C 3,H 22) -47.36 -0.000026 0.01 -47.35 122. D(C 5,C 4,C 3,C 1) 74.25 -0.000008 0.03 74.28 123. D(C 9,C 4,C 3,H 23) 17.72 0.000019 0.06 17.78 124. D(C 9,C 4,C 3,H 22) 133.40 -0.000036 0.04 133.44 125. D(H 24,C 5,C 4,C 9) -179.52 -0.000003 0.00 -179.52 126. D(H 24,C 5,C 4,C 3) 1.22 -0.000013 0.03 1.24 127. D(C 6,C 5,C 4,C 9) 0.21 -0.000012 0.03 0.24 128. D(C 6,C 5,C 4,C 3) -179.05 -0.000022 0.06 -178.99 129. D(H 25,C 6,C 5,H 24) -0.32 -0.000000 0.00 -0.31 130. D(H 25,C 6,C 5,C 4) 179.95 0.000009 -0.03 179.92 131. D(C 7,C 6,C 5,C 4) -0.35 -0.000000 0.01 -0.33 132. D(C 7,C 6,C 5,H 24) 179.39 -0.000009 0.04 179.43 133. D(C 10,C 7,C 6,H 25) 1.38 -0.000015 0.09 1.48 134. D(C 10,C 7,C 6,C 5) -178.32 -0.000007 0.05 -178.27 135. D(C 8,C 7,C 6,H 25) 179.95 0.000001 -0.01 179.95 136. D(C 8,C 7,C 6,C 5) 0.25 0.000010 -0.05 0.20 137. D(H 26,C 8,C 7,C 10) -2.05 -0.000008 0.00 -2.05 138. D(H 26,C 8,C 7,C 6) 179.39 -0.000023 0.10 179.49 139. D(C 9,C 8,C 7,C 10) 178.53 0.000007 -0.06 178.46 140. D(C 9,C 8,C 7,C 6) -0.04 -0.000008 0.04 -0.00 141. D(H 27,C 9,C 8,H 26) 0.61 0.000021 -0.09 0.52 142. D(H 27,C 9,C 8,C 7) -179.96 0.000006 -0.02 -179.99 143. D(C 4,C 9,C 8,H 26) -179.51 0.000011 -0.06 -179.57 144. D(C 4,C 9,C 8,C 7) -0.09 -0.000005 0.01 -0.08 145. D(H 27,C 9,C 4,C 5) 179.88 0.000004 -0.01 179.86 146. D(H 27,C 9,C 4,C 3) -0.87 0.000014 -0.04 -0.91 147. D(C 8,C 9,C 4,C 5) -0.00 0.000014 -0.04 -0.04 148. D(C 8,C 9,C 4,C 3) 179.26 0.000025 -0.07 179.19 149. D(H 28,C 10,C 7,C 6) -10.50 0.000053 -0.62 -11.13 150. D(C 12,C 10,C 7,C 8) 55.39 0.000005 -0.52 54.87 151. D(C 12,C 10,C 7,C 6) -126.08 0.000021 -0.63 -126.71 152. D(C 11,C 10,C 7,C 8) -68.05 0.000080 -0.54 -68.59 153. D(H 28,C 10,C 7,C 8) 170.97 0.000037 -0.52 170.45 154. D(C 11,C 10,C 7,C 6) 110.47 0.000095 -0.64 109.83 155. D(H 31,C 11,C 10,H 28) 64.28 0.000026 -0.54 63.74 156. D(H 31,C 11,C 10,C 7) -55.38 0.000073 -0.54 -55.92 157. D(H 30,C 11,C 10,H 28) -55.91 0.000048 -0.55 -56.46 158. D(H 30,C 11,C 10,C 12) 61.71 0.000014 -0.55 61.16 159. D(H 30,C 11,C 10,C 7) -175.56 0.000095 -0.56 -176.12 160. D(H 29,C 11,C 10,H 28) -175.42 0.000060 -0.56 -175.98 161. D(H 31,C 11,C 10,C 12) -178.11 -0.000008 -0.53 -178.64 162. D(H 29,C 11,C 10,C 12) -57.81 0.000026 -0.55 -58.36 163. D(H 29,C 11,C 10,C 7) 64.92 0.000107 -0.56 64.36 164. D(O 14,C 12,C 10,H 28) -30.60 0.000034 -0.32 -30.93 165. D(O 14,C 12,C 10,C 11) -149.94 0.000103 -0.34 -150.29 166. D(O 14,C 12,C 10,C 7) 85.32 -0.000085 -0.28 85.04 167. D(O 13,C 12,C 10,H 28) 150.87 0.000062 -0.48 150.39 168. D(O 13,C 12,C 10,C 11) 31.53 0.000131 -0.50 31.04 169. D(O 13,C 12,C 10,C 7) -93.21 -0.000058 -0.43 -93.64 170. D(H 32,O 14,C 12,O 13) 1.64 -0.000001 0.02 1.66 171. D(H 32,O 14,C 12,C 10) -176.93 0.000036 -0.13 -177.06 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.354911 1.770509 0.168893 C -0.836874 1.705481 -0.038969 C -0.446030 2.227102 -1.426393 C -0.316778 0.269318 0.216423 C 1.188929 0.119596 0.201692 C 1.968570 0.582611 1.274420 C 3.360121 0.467927 1.261093 C 4.024965 -0.121252 0.175880 C 3.252038 -0.588349 -0.898226 C 1.860255 -0.467660 -0.882370 C 5.544565 -0.279913 0.183556 C 5.986825 -1.743579 0.323910 C 6.121981 0.336429 -1.085103 O 6.356028 -0.261580 -2.107520 O 6.326290 1.662283 -0.958388 H -2.880894 1.120708 -0.552445 H -2.641837 1.442494 1.181712 H -2.733847 2.795942 0.027850 H -0.363358 2.363332 0.714431 H -0.899088 1.610039 -2.222588 H -0.795858 3.262342 -1.572087 H 0.644816 2.216972 -1.576019 H -0.700574 -0.066518 1.195977 H -0.760480 -0.406700 -0.535919 H 1.478766 1.038963 2.140350 H 3.939844 0.839370 2.111482 H 3.744381 -1.044580 -1.761394 H 1.281734 -0.840545 -1.732939 H 5.933510 0.307988 1.029229 H 5.668475 -2.332799 -0.548263 H 7.083540 -1.819881 0.395601 H 5.546979 -2.189362 1.228739 H 6.647718 1.977110 -1.821615 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.450136 3.345778 0.319161 1 C 6.0000 0 12.011 -1.581463 3.222892 -0.073641 2 C 6.0000 0 12.011 -0.842875 4.208612 -2.695493 3 C 6.0000 0 12.011 -0.598623 0.508937 0.408980 4 C 6.0000 0 12.011 2.246750 0.226004 0.381143 5 C 6.0000 0 12.011 3.720057 1.100974 2.408305 6 C 6.0000 0 12.011 6.349708 0.884254 2.383120 7 C 6.0000 0 12.011 7.606081 -0.229133 0.332364 8 C 6.0000 0 12.011 6.145462 -1.111818 -1.697401 9 C 6.0000 0 12.011 3.515372 -0.883750 -1.667438 10 C 6.0000 0 12.011 10.477710 -0.528959 0.346871 11 C 6.0000 0 12.011 11.313459 -3.294887 0.612102 12 C 6.0000 0 12.011 11.568867 0.635760 -2.050548 13 O 8.0000 0 15.999 12.011152 -0.494315 -3.982635 14 O 8.0000 0 15.999 11.954956 3.141260 -1.811091 15 H 1.0000 0 1.008 -5.444101 2.117831 -1.043969 16 H 1.0000 0 1.008 -4.992349 2.725920 2.233113 17 H 1.0000 0 1.008 -5.166221 5.283565 0.052628 18 H 1.0000 0 1.008 -0.686648 4.466051 1.350080 19 H 1.0000 0 1.008 -1.699029 3.042532 -4.200083 20 H 1.0000 0 1.008 -1.503955 6.164934 -2.970813 21 H 1.0000 0 1.008 1.218525 4.189471 -2.978244 22 H 1.0000 0 1.008 -1.323892 -0.125701 2.260070 23 H 1.0000 0 1.008 -1.437098 -0.768551 -1.012740 24 H 1.0000 0 1.008 2.794464 1.963356 4.044675 25 H 1.0000 0 1.008 7.445226 1.586180 3.990123 26 H 1.0000 0 1.008 7.075854 -1.973971 -3.328553 27 H 1.0000 0 1.008 2.422126 -1.588401 -3.274780 28 H 1.0000 0 1.008 11.212709 0.582013 1.944961 29 H 1.0000 0 1.008 10.711864 -4.408352 -1.036067 30 H 1.0000 0 1.008 13.385950 -3.439076 0.747577 31 H 1.0000 0 1.008 10.482271 -4.137294 2.321981 32 H 1.0000 0 1.008 12.562366 3.736197 -3.442353 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.533580911908 0.00000000 0.00000000 C 2 1 0 1.532903362939 111.13910326 0.00000000 C 2 1 3 1.548641459681 110.45105521 234.68329804 C 4 2 1 1.513204055059 115.10816125 186.94420468 C 5 4 2 1.404623606093 120.81401662 74.28001994 C 6 5 4 1.396332541672 121.25107984 181.00707365 C 7 6 5 1.402439660144 120.95263392 359.66785051 C 8 7 6 1.403316459007 118.09930059 0.20309080 C 9 8 7 1.397096402048 120.74718124 0.00000000 C 8 7 6 1.527880147903 120.74589297 181.73350377 C 11 8 7 1.535451485418 112.70084810 109.83182678 C 11 8 7 1.524068165543 109.30727355 233.29392145 O 13 11 8 1.207364485477 125.31308391 266.36260826 O 13 11 8 1.347474235567 112.15307041 85.03965248 H 1 2 3 1.104186713458 110.97906564 62.75508276 H 1 2 3 1.102598657629 111.68349564 182.71800292 H 1 2 3 1.102269483600 111.24748137 303.15397842 H 2 1 3 1.106615628208 107.82274016 117.87796694 H 3 2 1 1.104515350607 110.96209977 298.35461818 H 3 2 1 1.102419980048 110.99294372 57.70762091 H 3 2 1 1.101106479065 111.86704185 178.10992308 H 4 2 1 1.104360408539 108.15421833 308.99149483 H 4 2 1 1.104485820024 108.68472452 63.84052307 H 6 5 4 1.094531319216 119.55483421 1.24467370 H 7 6 5 1.094171192377 119.51914165 179.92364682 H 9 8 7 1.093438621425 119.67601771 179.49083286 H 10 9 8 1.094165132871 119.23942771 180.01485855 H 11 8 7 1.100939553348 107.44419355 348.87249940 H 12 11 8 1.099642774558 110.78678321 64.35799808 H 12 11 8 1.101700793785 111.02020474 183.87746523 H 12 11 8 1.100410017847 110.25502043 304.07816743 H 15 13 11 0.973443643590 106.55289379 182.94013025 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.898047927715 0.00000000 0.00000000 C 2 1 0 2.896767545722 111.13910326 0.00000000 C 2 1 3 2.926508238434 110.45105521 234.68329804 C 4 2 1 2.859541248800 115.10816125 186.94420468 C 5 4 2 2.654353936758 120.81401662 74.28001994 C 6 5 4 2.638686095642 121.25107984 181.00707365 C 7 6 5 2.650226877023 120.95263392 359.66785051 C 8 7 6 2.651883786747 118.09930059 0.20309080 C 9 8 7 2.640129582558 120.74718124 0.00000000 C 8 7 6 2.887275044991 120.74589297 181.73350377 C 11 8 7 2.901582799362 112.70084810 109.83182678 C 11 8 7 2.880071442305 109.30727355 233.29392145 O 13 11 8 2.281588221373 125.31308391 266.36260826 O 13 11 8 2.546357277736 112.15307041 85.03965248 H 1 2 3 2.086610489151 110.97906564 62.75508276 H 1 2 3 2.083609498548 111.68349564 182.71800292 H 1 2 3 2.082987449783 111.24748137 303.15397842 H 2 1 3 2.091200472829 107.82274016 117.87796694 H 3 2 1 2.087231523358 110.96209977 298.35461818 H 3 2 1 2.083271846854 110.99294372 57.70762091 H 3 2 1 2.080789689719 111.86704185 178.10992308 H 4 2 1 2.086938725283 108.15421833 308.99149483 H 4 2 1 2.087175718644 108.68472452 63.84052307 H 6 5 4 2.068364438319 119.55483421 1.24467370 H 7 6 5 2.067683897219 119.51914165 179.92364682 H 9 8 7 2.066299538746 119.67601771 179.49083286 H 10 9 8 2.067672446411 119.23942771 180.01485855 H 11 8 7 2.080474245830 107.44419355 348.87249940 H 12 11 8 2.078023689059 110.78678321 64.35799808 H 12 11 8 2.081912781778 111.02020474 183.87746523 H 12 11 8 2.079473568754 110.25502043 304.07816743 H 15 13 11 1.839541893192 106.55289379 182.94013025 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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/ibuprofen/ibuprofen_orca_opt_freq.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction 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 ... 933 # of shells in Aux-J ... 315 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 ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 144 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 10440 Shell pairs after pre-screening ... 8167 Total number of primitive shell pairs ... 36834 Primitive shell pairs kept ... 19526 la=0 lb=0: 2685 shell pairs la=1 lb=0: 3052 shell pairs la=1 lb=1: 911 shell pairs la=2 lb=0: 908 shell pairs la=2 lb=1: 527 shell pairs la=2 lb=2: 84 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 965.231778031171 Eh SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire GTOINT-calculation: 15.5 MB ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.675e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.033 sec Total time needed ... 0.055 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-11 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 ... 147159 Total number of batches ... 2315 Average number of points per batch ... 63 Average number of grid points per atom ... 4459 Time for grid setup = 1.086 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-11 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 ... 18751 Total number of batches ... 311 Average number of points per batch ... 60 Average number of grid points per atom ... 568 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-11 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 ... 39837 Total number of batches ... 636 Average number of points per batch ... 62 Average number of grid points per atom ... 1207 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-11 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 ... 86927 Total number of batches ... 1374 Average number of points per batch ... 63 Average number of grid points per atom ... 2634 UseSFitting ... on Time for X-Grid setup = 1.293 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -655.82217154 -655.8221715424 0.001403 0.001403 0.003192 0.000075 *** Restarting incremental Fock matrix formation *** 1 -655.82234583 -0.0001742868 0.000442 0.000807 0.001351 0.000032 2 -655.82236353 -0.0000177010 0.000091 0.000125 0.000257 0.000006 3 -655.82236370 -0.0000001747 0.000100 0.000147 0.000239 0.000003 4 -655.82236383 -0.0000001264 0.000061 0.000076 0.000130 0.000002 5 -655.82236385 -0.0000000213 0.000021 0.000020 0.000048 0.000001 6 -655.82236388 -0.0000000305 0.000008 0.000024 0.000037 0.000001 7 -655.82236388 0.0000000037 0.000010 0.000021 0.000018 0.000000 8 -655.82236388 -0.0000000033 0.000004 0.000007 0.000010 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -18.020727281 Eh New exchange energy = -18.020732103 Eh Exchange energy change after final integration = -0.000004822 Eh Total energy after final integration = -655.822368707 Eh Final COS-X integration done in = 6.425 sec Total Energy : -655.82236871 Eh -17845.83392 eV Last Energy change ... -2.5673e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.en.tmp) **** **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 43 sec Maximum memory used throughout the entire SCF-calculation: 69.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -655.822368706832 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 33 Basis set dimensions ... 300 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) RI-J gradient (SHARK) ... done ( 1.1 sec) COSX-gradient ... done ( 8.4 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000227074 0.000006222 0.000023840 2 C : -0.000167151 -0.000095283 -0.000157358 3 C : 0.000007130 -0.000058562 0.000230487 4 C : 0.000214053 0.000271147 -0.000043069 5 C : -0.000167221 -0.000047012 -0.000064340 6 C : 0.000098819 -0.000006956 -0.000024469 7 C : -0.000096409 0.000018524 -0.000035317 8 C : 0.000182207 0.000044196 0.000044528 9 C : -0.000054629 -0.000010689 0.000015103 10 C : 0.000077002 0.000009685 0.000054106 11 C : -0.000162435 -0.000265032 -0.000002882 12 C : -0.000065355 0.000147955 -0.000046421 13 C : -0.000158702 0.000216478 -0.000245402 14 O : 0.000048017 -0.000027916 0.000114185 15 O : 0.000064876 0.000113669 0.000200617 16 H : -0.000038235 0.000033666 0.000023142 17 H : -0.000036068 0.000012119 -0.000071780 18 H : -0.000031069 -0.000047988 -0.000018224 19 H : 0.000000376 -0.000008400 0.000001492 20 H : 0.000037586 0.000058471 -0.000031334 21 H : 0.000017646 -0.000026647 -0.000038321 22 H : -0.000040276 0.000012510 -0.000056086 23 H : -0.000041132 -0.000051976 -0.000062799 24 H : 0.000006610 -0.000048101 0.000030619 25 H : 0.000023525 -0.000007824 -0.000041129 26 H : -0.000020386 -0.000020071 -0.000034259 27 H : -0.000015298 0.000030802 0.000017785 28 H : 0.000018033 0.000029099 0.000007390 29 H : -0.000035485 -0.000000254 0.000020741 30 H : 0.000098032 0.000001675 -0.000004207 31 H : -0.000036707 -0.000013235 0.000035171 32 H : 0.000029168 -0.000037651 -0.000051452 33 H : 0.000010775 -0.000154760 -0.000104681 Difference to translation invariance: : -0.0000056297 0.0000778609 -0.0003143263 Difference to rotation invariance: : 0.0000832161 0.0001529690 0.0004474951 Norm of the cartesian gradient ... 0.0009092869 RMS gradient ... 0.0000913868 MAX gradient ... 0.0002711474 ------- TIMINGS ------- Total SCF gradient time ... 15.243 sec One electron gradient .... 0.239 sec ( 1.6%) RI-J Coulomb gradient .... 1.068 sec ( 7.0%) COSX gradient .... 8.443 sec ( 55.4%) XC gradient .... 4.437 sec ( 29.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 53.9 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 33 Number of internal coordinates .... 171 Current Energy .... -655.822368707 Eh Current gradient norm .... 0.000909287 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999455038 Lowest eigenvalues of augmented Hessian: -0.000006211 0.003203105 0.010534645 0.011406315 0.011452606 Length of the computed step .... 0.033027505 The final length of the internal step .... 0.033027505 Converting the step to cartesian space: Initial RMS(Int)= 0.0025256764 Transforming coordinates: Iter 0: RMS(Cart)= 0.0074468719 RMS(Int)= 0.0025258389 Iter 1: RMS(Cart)= 0.0000255043 RMS(Int)= 0.0000152736 Iter 2: RMS(Cart)= 0.0000002214 RMS(Int)= 0.0000001257 Iter 3: RMS(Cart)= 0.0000000020 RMS(Int)= 0.0000000013 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000069150 0.0000050000 NO RMS gradient 0.0000558023 0.0001000000 YES MAX gradient 0.0003522078 0.0003000000 NO RMS step 0.0025256764 0.0020000000 NO MAX step 0.0085412930 0.0040000000 NO ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.08 Max(Dihed) 0.49 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5336 -0.000122 0.0000 1.5336 2. B(C 2,C 1) 1.5329 -0.000141 0.0001 1.5330 3. B(C 3,C 1) 1.5486 -0.000129 0.0002 1.5488 4. B(C 4,C 3) 1.5132 -0.000153 0.0001 1.5133 5. B(C 5,C 4) 1.4046 -0.000025 -0.0002 1.4045 6. B(C 6,C 5) 1.3963 -0.000122 -0.0001 1.3963 7. B(C 7,C 6) 1.4024 -0.000057 -0.0001 1.4023 8. B(C 8,C 7) 1.4033 -0.000061 -0.0001 1.4032 9. B(C 9,C 8) 1.3971 -0.000089 -0.0001 1.3970 10. B(C 9,C 4) 1.4038 -0.000072 -0.0001 1.4037 11. B(C 10,C 7) 1.5279 -0.000205 0.0002 1.5281 12. B(C 11,C 10) 1.5355 -0.000084 0.0000 1.5355 13. B(C 12,C 10) 1.5241 0.000065 -0.0004 1.5237 14. B(O 13,C 12) 1.2074 -0.000072 0.0000 1.2074 15. B(O 14,C 12) 1.3475 -0.000036 0.0001 1.3476 16. B(H 15,C 0) 1.1042 -0.000027 -0.0001 1.1041 17. B(H 16,C 0) 1.1026 -0.000046 0.0000 1.1026 18. B(H 17,C 0) 1.1023 -0.000034 -0.0000 1.1023 19. B(H 18,C 1) 1.1066 0.000004 -0.0001 1.1065 20. B(H 19,C 2) 1.1045 -0.000028 -0.0000 1.1045 21. B(H 20,C 2) 1.1024 -0.000032 -0.0000 1.1024 22. B(H 21,C 2) 1.1011 -0.000036 -0.0000 1.1011 23. B(H 22,C 3) 1.1044 -0.000012 -0.0000 1.1043 24. B(H 23,C 3) 1.1045 -0.000005 -0.0001 1.1044 25. B(H 24,C 5) 1.0945 -0.000039 0.0000 1.0945 26. B(H 25,C 6) 1.0942 -0.000036 0.0000 1.0942 27. B(H 26,C 8) 1.0934 -0.000041 0.0000 1.0934 28. B(H 27,C 9) 1.0942 -0.000033 -0.0000 1.0942 29. B(H 28,C 10) 1.1009 0.000006 -0.0000 1.1009 30. B(H 29,C 11) 1.0996 -0.000032 -0.0000 1.0996 31. B(H 30,C 11) 1.1017 -0.000032 -0.0000 1.1017 32. B(H 31,C 11) 1.1004 -0.000032 -0.0000 1.1004 33. B(H 32,O 14) 0.9734 0.000048 -0.0001 0.9734 34. A(C 1,C 0,H 15) 110.98 0.000063 0.00 110.98 35. A(H 15,C 0,H 17) 107.46 -0.000057 0.01 107.47 36. A(C 1,C 0,H 17) 111.25 0.000037 -0.01 111.24 37. A(H 16,C 0,H 17) 107.75 -0.000039 0.01 107.76 38. A(C 1,C 0,H 16) 111.68 0.000044 -0.01 111.67 39. A(H 15,C 0,H 16) 107.52 -0.000057 0.01 107.53 40. A(C 0,C 1,C 3) 110.45 0.000005 -0.00 110.45 41. A(C 2,C 1,H 18) 107.75 -0.000007 0.01 107.76 42. A(C 2,C 1,C 3) 112.28 -0.000012 -0.02 112.26 43. A(C 3,C 1,H 18) 107.18 -0.000006 0.03 107.20 44. A(C 0,C 1,H 18) 107.82 -0.000015 0.02 107.84 45. A(C 0,C 1,C 2) 111.14 0.000033 -0.03 111.11 46. A(C 1,C 2,H 19) 110.96 0.000058 0.01 110.97 47. A(H 20,C 2,H 21) 107.76 -0.000038 0.00 107.77 48. A(C 1,C 2,H 20) 110.99 0.000025 0.01 111.00 49. A(H 19,C 2,H 21) 107.65 -0.000060 0.00 107.66 50. A(C 1,C 2,H 21) 111.87 0.000056 -0.02 111.84 51. A(H 19,C 2,H 20) 107.41 -0.000050 0.00 107.41 52. A(C 1,C 3,H 23) 108.68 0.000023 0.01 108.69 53. A(C 4,C 3,H 22) 108.93 -0.000012 0.01 108.93 54. A(H 22,C 3,H 23) 106.17 -0.000031 0.02 106.19 55. A(C 1,C 3,C 4) 115.11 0.000099 -0.06 115.04 56. A(C 1,C 3,H 22) 108.15 -0.000029 0.02 108.17 57. A(C 4,C 3,H 23) 109.42 -0.000060 0.01 109.44 58. A(C 5,C 4,C 9) 117.53 -0.000041 0.01 117.54 59. A(C 3,C 4,C 5) 120.81 0.000024 -0.00 120.81 60. A(C 3,C 4,C 9) 121.65 0.000017 -0.01 121.64 61. A(C 4,C 5,C 6) 121.25 0.000013 0.00 121.25 62. A(C 6,C 5,H 24) 119.19 -0.000019 -0.00 119.19 63. A(C 4,C 5,H 24) 119.55 0.000006 0.00 119.56 64. A(C 5,C 6,C 7) 120.95 0.000020 -0.01 120.95 65. A(C 7,C 6,H 25) 119.53 -0.000016 0.01 119.54 66. A(C 5,C 6,H 25) 119.52 -0.000005 -0.00 119.52 67. A(C 8,C 7,C 10) 121.14 0.000034 -0.01 121.12 68. A(C 6,C 7,C 10) 120.75 -0.000011 0.01 120.76 69. A(C 6,C 7,C 8) 118.10 -0.000023 0.00 118.10 70. A(C 9,C 8,H 26) 119.57 -0.000001 -0.01 119.57 71. A(C 7,C 8,C 9) 120.75 -0.000000 0.00 120.75 72. A(C 7,C 8,H 26) 119.68 0.000001 0.00 119.68 73. A(C 4,C 9,C 8) 121.42 0.000031 -0.01 121.41 74. A(C 4,C 9,H 27) 119.34 -0.000020 0.01 119.35 75. A(C 8,C 9,H 27) 119.24 -0.000010 0.00 119.24 76. A(C 7,C 10,C 11) 112.70 0.000123 -0.08 112.63 77. A(C 12,C 10,H 28) 106.83 0.000050 -0.02 106.82 78. A(C 11,C 10,H 28) 109.70 -0.000006 0.01 109.70 79. A(C 7,C 10,H 28) 107.44 -0.000074 0.05 107.49 80. A(C 11,C 10,C 12) 110.64 -0.000096 0.04 110.68 81. A(C 7,C 10,C 12) 109.31 -0.000001 -0.00 109.31 82. A(H 30,C 11,H 31) 108.44 -0.000048 0.02 108.46 83. A(H 29,C 11,H 31) 108.63 -0.000033 -0.01 108.61 84. A(C 10,C 11,H 31) 110.26 0.000070 -0.02 110.24 85. A(H 29,C 11,H 30) 107.62 -0.000044 0.01 107.63 86. A(C 10,C 11,H 30) 111.02 -0.000006 0.01 111.03 87. A(C 10,C 11,H 29) 110.79 0.000054 -0.01 110.78 88. A(O 13,C 12,O 14) 122.52 -0.000016 -0.03 122.49 89. A(C 10,C 12,O 14) 112.15 0.000187 -0.03 112.12 90. A(C 10,C 12,O 13) 125.31 -0.000169 0.05 125.36 91. A(C 12,O 14,H 32) 106.55 -0.000352 0.04 106.60 92. D(H 18,C 1,C 0,H 16) -59.40 0.000005 -0.06 -59.47 93. D(H 18,C 1,C 0,H 17) 61.03 0.000011 -0.07 60.97 94. D(C 2,C 1,C 0,H 16) -177.28 0.000004 -0.07 -177.35 95. D(C 3,C 1,C 0,H 15) -62.56 -0.000007 -0.02 -62.58 96. D(C 2,C 1,C 0,H 17) -56.85 0.000010 -0.07 -56.92 97. D(C 2,C 1,C 0,H 15) 62.76 0.000005 -0.07 62.69 98. D(C 3,C 1,C 0,H 16) 57.40 -0.000008 -0.02 57.38 99. D(C 3,C 1,C 0,H 17) 177.84 -0.000002 -0.03 177.81 100. D(H 18,C 1,C 0,H 15) -179.37 0.000006 -0.06 -179.43 101. D(H 19,C 2,C 1,C 3) 62.64 0.000018 -0.04 62.60 102. D(H 19,C 2,C 1,H 18) -179.57 -0.000000 -0.01 -179.58 103. D(H 21,C 2,C 1,C 0) 178.11 -0.000005 0.01 178.12 104. D(H 20,C 2,C 1,C 3) -178.01 0.000011 -0.03 -178.04 105. D(H 20,C 2,C 1,H 18) -60.22 -0.000008 0.00 -60.21 106. D(H 21,C 2,C 1,H 18) 60.19 -0.000001 -0.00 60.18 107. D(H 21,C 2,C 1,C 3) -57.61 0.000017 -0.03 -57.64 108. D(H 19,C 2,C 1,C 0) -61.65 -0.000004 0.00 -61.64 109. D(H 20,C 2,C 1,C 0) 57.71 -0.000012 0.01 57.72 110. D(H 23,C 3,C 1,C 2) -60.82 -0.000035 0.01 -60.82 111. D(H 23,C 3,C 1,C 0) 63.84 0.000003 -0.05 63.79 112. D(H 22,C 3,C 1,H 18) 66.20 0.000024 -0.05 66.15 113. D(H 22,C 3,C 1,C 2) -175.67 0.000005 -0.03 -175.70 114. D(H 22,C 3,C 1,C 0) -51.01 0.000042 -0.08 -51.09 115. D(C 4,C 3,C 1,H 18) -55.85 -0.000006 -0.03 -55.88 116. D(C 4,C 3,C 1,C 2) 62.28 -0.000025 -0.01 62.27 117. D(H 23,C 3,C 1,H 18) -178.95 -0.000016 -0.01 -178.97 118. D(C 4,C 3,C 1,C 0) -173.06 0.000013 -0.07 -173.12 119. D(C 9,C 4,C 3,C 1) -104.93 -0.000023 0.09 -104.83 120. D(C 5,C 4,C 3,H 23) -163.01 0.000037 0.04 -162.97 121. D(C 5,C 4,C 3,H 22) -47.35 -0.000039 0.07 -47.28 122. D(C 5,C 4,C 3,C 1) 74.28 -0.000018 0.06 74.34 123. D(C 9,C 4,C 3,H 23) 17.78 0.000032 0.07 17.85 124. D(C 9,C 4,C 3,H 22) 133.44 -0.000045 0.10 133.55 125. D(H 24,C 5,C 4,C 9) -179.52 -0.000007 0.02 -179.50 126. D(H 24,C 5,C 4,C 3) 1.24 -0.000013 0.05 1.29 127. D(C 6,C 5,C 4,C 9) 0.24 -0.000008 0.03 0.28 128. D(C 6,C 5,C 4,C 3) -178.99 -0.000014 0.06 -178.93 129. D(H 25,C 6,C 5,H 24) -0.31 0.000003 -0.01 -0.32 130. D(H 25,C 6,C 5,C 4) 179.92 0.000003 -0.02 179.90 131. D(C 7,C 6,C 5,C 4) -0.33 0.000003 -0.00 -0.33 132. D(C 7,C 6,C 5,H 24) 179.43 0.000002 0.02 179.45 133. D(C 10,C 7,C 6,H 25) 1.48 -0.000000 0.05 1.52 134. D(C 10,C 7,C 6,C 5) -178.27 0.000000 0.03 -178.24 135. D(C 8,C 7,C 6,H 25) 179.95 0.000004 -0.01 179.93 136. D(C 8,C 7,C 6,C 5) 0.20 0.000004 -0.03 0.17 137. D(H 26,C 8,C 7,C 10) -2.05 -0.000003 0.01 -2.04 138. D(H 26,C 8,C 7,C 6) 179.49 -0.000006 0.07 179.56 139. D(C 9,C 8,C 7,C 10) 178.46 -0.000003 -0.02 178.44 140. D(C 9,C 8,C 7,C 6) -0.00 -0.000006 0.03 0.03 141. D(H 27,C 9,C 8,H 26) 0.52 0.000001 -0.05 0.48 142. D(H 27,C 9,C 8,C 7) -179.99 0.000000 -0.01 -180.00 143. D(C 4,C 9,C 8,H 26) -179.57 0.000001 -0.03 -179.61 144. D(C 4,C 9,C 8,C 7) -0.08 0.000001 -0.00 -0.08 145. D(H 27,C 9,C 4,C 5) 179.86 0.000007 -0.02 179.84 146. D(H 27,C 9,C 4,C 3) -0.91 0.000013 -0.05 -0.96 147. D(C 8,C 9,C 4,C 5) -0.04 0.000006 -0.03 -0.07 148. D(C 8,C 9,C 4,C 3) 179.19 0.000012 -0.06 179.13 149. D(H 28,C 10,C 7,C 6) -11.13 0.000021 -0.43 -11.55 150. D(C 12,C 10,C 7,C 8) 54.87 -0.000001 -0.37 54.50 151. D(C 12,C 10,C 7,C 6) -126.71 0.000002 -0.43 -127.14 152. D(C 11,C 10,C 7,C 8) -68.59 0.000037 -0.37 -68.96 153. D(H 28,C 10,C 7,C 8) 170.45 0.000018 -0.37 170.08 154. D(C 11,C 10,C 7,C 6) 109.83 0.000040 -0.43 109.40 155. D(H 31,C 11,C 10,H 28) 63.74 0.000003 -0.42 63.32 156. D(H 31,C 11,C 10,C 7) -55.92 0.000020 -0.44 -56.36 157. D(H 30,C 11,C 10,H 28) -56.46 0.000020 -0.44 -56.90 158. D(H 30,C 11,C 10,C 12) 61.16 0.000020 -0.43 60.73 159. D(H 30,C 11,C 10,C 7) -176.12 0.000037 -0.45 -176.58 160. D(H 29,C 11,C 10,H 28) -175.98 0.000043 -0.46 -176.43 161. D(H 31,C 11,C 10,C 12) -178.64 0.000003 -0.41 -179.05 162. D(H 29,C 11,C 10,C 12) -58.36 0.000043 -0.45 -58.81 163. D(H 29,C 11,C 10,C 7) 64.36 0.000060 -0.47 63.89 164. D(O 14,C 12,C 10,H 28) -30.93 0.000072 -0.47 -31.40 165. D(O 14,C 12,C 10,C 11) -150.29 0.000102 -0.49 -150.78 166. D(O 14,C 12,C 10,C 7) 85.04 0.000012 -0.42 84.62 167. D(O 13,C 12,C 10,H 28) 150.39 -0.000029 -0.07 150.33 168. D(O 13,C 12,C 10,C 11) 31.04 0.000002 -0.09 30.95 169. D(O 13,C 12,C 10,C 7) -93.64 -0.000089 -0.02 -93.66 170. D(H 32,O 14,C 12,O 13) 1.66 0.000045 -0.21 1.45 171. D(H 32,O 14,C 12,C 10) -177.06 -0.000050 0.17 -176.89 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.353655 1.770485 0.167320 C -0.835237 1.704857 -0.037729 C -0.442103 2.228496 -1.423906 C -0.316700 0.267543 0.215378 C 1.189141 0.118027 0.201365 C 1.967748 0.577865 1.275983 C 3.359362 0.464598 1.262875 C 4.025078 -0.119979 0.175871 C 3.253023 -0.584536 -0.899837 C 1.861217 -0.465267 -0.884206 C 5.544934 -0.277906 0.183507 C 5.986003 -1.741435 0.329107 C 6.121371 0.333944 -1.087304 O 6.355955 -0.266864 -2.108014 O 6.316387 1.661973 -0.967962 H -2.878687 1.123054 -0.556749 H -2.642575 1.439913 1.178748 H -2.731413 2.796624 0.028349 H -0.362500 2.361060 0.717452 H -0.894188 1.612946 -2.221755 H -0.791012 3.264168 -1.568581 H 0.648974 2.217829 -1.571590 H -0.701238 -0.070036 1.194013 H -0.759999 -0.406600 -0.538766 H 1.477191 1.030853 2.143254 H 3.938332 0.833855 2.114729 H 3.746033 -1.038200 -1.763988 H 1.283396 -0.835954 -1.736192 H 5.934790 0.312925 1.026705 H 5.659586 -2.335225 -0.536922 H 7.083086 -1.819239 0.392671 H 5.552147 -2.180918 1.239870 H 6.635352 1.974944 -1.832696 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.447763 3.345732 0.316189 1 C 6.0000 0 12.011 -1.578369 3.221713 -0.071298 2 C 6.0000 0 12.011 -0.835453 4.211246 -2.690792 3 C 6.0000 0 12.011 -0.598476 0.505584 0.407005 4 C 6.0000 0 12.011 2.247151 0.223039 0.380524 5 C 6.0000 0 12.011 3.718505 1.092006 2.411258 6 C 6.0000 0 12.011 6.348274 0.877963 2.386489 7 C 6.0000 0 12.011 7.606295 -0.226727 0.332348 8 C 6.0000 0 12.011 6.147323 -1.104612 -1.700445 9 C 6.0000 0 12.011 3.517191 -0.879228 -1.670907 10 C 6.0000 0 12.011 10.478408 -0.525165 0.346778 11 C 6.0000 0 12.011 11.311906 -3.290835 0.621923 12 C 6.0000 0 12.011 11.567714 0.631063 -2.054707 13 O 8.0000 0 15.999 12.011015 -0.504299 -3.983569 14 O 8.0000 0 15.999 11.936242 3.140675 -1.829184 15 H 1.0000 0 1.008 -5.439931 2.122264 -1.052103 16 H 1.0000 0 1.008 -4.993744 2.721041 2.227510 17 H 1.0000 0 1.008 -5.161623 5.284853 0.053572 18 H 1.0000 0 1.008 -0.685025 4.461757 1.355787 19 H 1.0000 0 1.008 -1.689770 3.048025 -4.198508 20 H 1.0000 0 1.008 -1.494797 6.168384 -2.964189 21 H 1.0000 0 1.008 1.226384 4.191089 -2.969874 22 H 1.0000 0 1.008 -1.325147 -0.132348 2.256357 23 H 1.0000 0 1.008 -1.436190 -0.768363 -1.018119 24 H 1.0000 0 1.008 2.791486 1.948029 4.050163 25 H 1.0000 0 1.008 7.442369 1.575757 3.996260 26 H 1.0000 0 1.008 7.078976 -1.961914 -3.333454 27 H 1.0000 0 1.008 2.425267 -1.579723 -3.280927 28 H 1.0000 0 1.008 11.215127 0.591342 1.940191 29 H 1.0000 0 1.008 10.695068 -4.412937 -1.014636 30 H 1.0000 0 1.008 13.385093 -3.437863 0.742041 31 H 1.0000 0 1.008 10.492036 -4.121338 2.343014 32 H 1.0000 0 1.008 12.538998 3.732103 -3.463294 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.533605383476 0.00000000 0.00000000 C 2 1 0 1.533048529883 111.11113664 0.00000000 C 2 1 3 1.548810797541 110.44719963 234.73184954 C 4 2 1 1.513310393711 115.04432761 186.87668258 C 5 4 2 1.404451118492 120.81146429 74.34049146 C 6 5 4 1.396277311444 121.25116150 181.07040489 C 7 6 5 1.402314787694 120.94627098 359.66748251 C 8 7 6 1.403220615962 118.10205321 0.16993031 C 9 8 7 1.396994410022 120.75155573 0.03373365 C 8 7 6 1.528058680947 120.75636908 181.75854782 C 11 8 7 1.535467177736 112.62477576 109.39956631 C 11 8 7 1.523679425568 109.30631593 232.86303223 O 13 11 8 1.207413732858 125.36323464 266.34234009 O 13 11 8 1.347566511864 112.12477666 84.61894817 H 1 2 3 1.104129738076 110.97953116 62.68644524 H 1 2 3 1.102605238555 111.66982253 182.64823410 H 1 2 3 1.102259280840 111.24147870 303.08012767 H 2 1 3 1.106517370725 107.84060415 117.88506626 H 3 2 1 1.104466134826 110.96792622 298.35536408 H 3 2 1 1.102400471735 111.00149830 57.72083044 H 3 2 1 1.101078072462 111.84383081 178.11886934 H 4 2 1 1.104334872048 108.17495240 308.90735882 H 4 2 1 1.104407523217 108.69275530 63.79348145 H 6 5 4 1.094533170362 119.55878816 1.29201882 H 7 6 5 1.094172106457 119.51743795 179.90251635 H 9 8 7 1.093447436845 119.67812795 179.55791060 H 10 9 8 1.094150554008 119.24222048 180.00253362 H 11 8 7 1.100931778102 107.49216223 348.44625655 H 12 11 8 1.099609881040 110.77806067 63.88687420 H 12 11 8 1.101674338289 111.02909683 183.42309495 H 12 11 8 1.100392942787 110.23693358 303.64279525 H 15 13 11 0.973372069567 106.59572599 183.11086787 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.898094172277 0.00000000 0.00000000 C 2 1 0 2.897041871489 111.11113664 0.00000000 C 2 1 3 2.926828240613 110.44719963 234.73184954 C 4 2 1 2.859742199730 115.04432761 186.87668258 C 5 4 2 2.654027982429 120.81146429 74.34049146 C 6 5 4 2.638581725637 121.25116150 181.07040489 C 7 6 5 2.649990902290 120.94627098 359.66748251 C 8 7 6 2.651702669640 118.10205321 0.16993031 C 9 8 7 2.639936845560 120.75155573 0.03373365 C 8 7 6 2.887612423550 120.75636908 181.75854782 C 11 8 7 2.901612453546 112.62477576 109.39956631 C 11 8 7 2.879336830214 109.30631593 232.86303223 O 13 11 8 2.281681285437 125.36323464 266.34234009 O 13 11 8 2.546531654667 112.12477666 84.61894817 H 1 2 3 2.086502821282 110.97953116 62.68644524 H 1 2 3 2.083621934696 111.66982253 182.64823410 H 1 2 3 2.082968169361 111.24147870 303.08012767 H 2 1 3 2.091014793097 107.84060415 117.88506626 H 3 2 1 2.087138519012 110.96792622 298.35536408 H 3 2 1 2.083234981485 111.00149830 57.72083044 H 3 2 1 2.080736009020 111.84383081 178.11886934 H 4 2 1 2.086890468310 108.17495240 308.90735882 H 4 2 1 2.087027759123 108.69275530 63.79348145 H 6 5 4 2.068367936477 119.55878816 1.29201882 H 7 6 5 2.067685624580 119.51743795 179.90251635 H 9 8 7 2.066316197476 119.67812795 179.55791060 H 10 9 8 2.067644896354 119.24222048 180.00253362 H 11 8 7 2.080459552744 107.49216223 348.44625655 H 12 11 8 2.077961529318 110.77806067 63.88687420 H 12 11 8 2.081862788136 111.02909683 183.42309495 H 12 11 8 2.079441301567 110.23693358 303.64279525 H 15 13 11 1.839406637890 106.59572599 183.11086787 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - 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/ibuprofen/ibuprofen_orca_opt_freq.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction 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 ... 933 # of shells in Aux-J ... 315 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 ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 144 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 10440 Shell pairs after pre-screening ... 8172 Total number of primitive shell pairs ... 36834 Primitive shell pairs kept ... 19528 la=0 lb=0: 2686 shell pairs la=1 lb=0: 3054 shell pairs la=1 lb=1: 911 shell pairs la=2 lb=0: 910 shell pairs la=2 lb=1: 527 shell pairs la=2 lb=2: 84 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 965.412699358721 Eh SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire GTOINT-calculation: 15.5 MB ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.672e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.031 sec Total time needed ... 0.053 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-11 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 ... 147154 Total number of batches ... 2313 Average number of points per batch ... 63 Average number of grid points per atom ... 4459 Time for grid setup = 1.269 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-11 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 ... 18752 Total number of batches ... 311 Average number of points per batch ... 60 Average number of grid points per atom ... 568 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-11 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 ... 39836 Total number of batches ... 636 Average number of points per batch ... 62 Average number of grid points per atom ... 1207 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-11 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 ... 86916 Total number of batches ... 1374 Average number of points per batch ... 63 Average number of grid points per atom ... 2634 UseSFitting ... on Time for X-Grid setup = 1.435 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -655.82226606 -655.8222660567 0.000874 0.000874 0.002804 0.000057 *** Restarting incremental Fock matrix formation *** 1 -655.82235454 -0.0000884825 0.000262 0.000886 0.001128 0.000024 2 -655.82236443 -0.0000098892 0.000052 0.000218 0.000200 0.000005 3 -655.82236450 -0.0000000723 0.000095 0.000125 0.000260 0.000003 4 -655.82236461 -0.0000001115 0.000044 0.000058 0.000096 0.000002 5 -655.82236463 -0.0000000181 0.000012 0.000013 0.000048 0.000001 6 -655.82236464 -0.0000000128 0.000007 0.000015 0.000021 0.000001 7 -655.82236464 0.0000000064 0.000003 0.000005 0.000008 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Old exchange energy = -18.020814017 Eh New exchange energy = -18.020819354 Eh Exchange energy change after final integration = -0.000005338 Eh Total energy after final integration = -655.822369979 Eh Final COS-X integration done in = 6.526 sec Total Energy : -655.82236998 Eh -17845.83395 eV Last Energy change ... -4.2539e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.en.tmp) **** **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 40 sec Maximum memory used throughout the entire SCF-calculation: 68.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -655.822369978510 ------------------------- -------------------- ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 33 Basis set dimensions ... 300 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) RI-J gradient (SHARK) ... done ( 0.9 sec) COSX-gradient ... done ( 8.7 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000172588 -0.000015759 -0.000069061 2 C : -0.000007040 0.000028983 0.000054008 3 C : -0.000055845 -0.000061707 0.000124601 4 C : 0.000058556 0.000094704 -0.000086363 5 C : 0.000054362 0.000015410 -0.000053655 6 C : 0.000077564 -0.000055814 -0.000130463 7 C : -0.000137065 -0.000044935 -0.000089081 8 C : 0.000012808 -0.000001117 0.000042409 9 C : -0.000079985 0.000081424 0.000081369 10 C : 0.000072574 0.000022386 0.000099065 11 C : -0.000262906 -0.000040494 -0.000100459 12 C : -0.000120587 0.000089641 -0.000039121 13 C : 0.000589976 -0.000177424 0.000349658 14 O : -0.000239714 0.000139706 -0.000111890 15 O : -0.000197848 0.000131989 -0.000055627 16 H : -0.000025851 0.000051063 0.000037913 17 H : -0.000006667 0.000002578 -0.000067774 18 H : -0.000014070 -0.000047853 -0.000020473 19 H : -0.000025499 -0.000008343 -0.000038625 20 H : 0.000053387 0.000077623 -0.000023032 21 H : 0.000024379 -0.000036088 -0.000048549 22 H : -0.000051130 -0.000008896 -0.000018199 23 H : -0.000021613 -0.000058688 -0.000064049 24 H : 0.000023029 -0.000030777 0.000052260 25 H : 0.000031332 -0.000008875 -0.000035081 26 H : -0.000028079 -0.000015202 -0.000032765 27 H : -0.000023402 0.000009930 0.000023217 28 H : 0.000022975 0.000031756 0.000010590 29 H : 0.000023272 -0.000000320 -0.000045770 30 H : 0.000065872 0.000010463 0.000026718 31 H : -0.000040345 0.000007018 0.000001401 32 H : 0.000030608 -0.000013477 -0.000051269 33 H : 0.000017515 -0.000094109 -0.000046172 Difference to translation invariance: : -0.0000068473 0.0000747967 -0.0003242690 Difference to rotation invariance: : 0.0000409452 0.0002071457 0.0004044273 Norm of the cartesian gradient ... 0.0010050519 RMS gradient ... 0.0001010115 MAX gradient ... 0.0005899764 ------- TIMINGS ------- Total SCF gradient time ... 15.429 sec One electron gradient .... 0.286 sec ( 1.9%) RI-J Coulomb gradient .... 0.869 sec ( 5.6%) COSX gradient .... 8.669 sec ( 56.2%) XC gradient .... 4.684 sec ( 30.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 53.9 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 33 Number of internal coordinates .... 171 Current Energy .... -655.822369979 Eh Current gradient norm .... 0.001005052 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999900390 Lowest eigenvalues of augmented Hessian: -0.000004297 0.002617825 0.010533854 0.011316150 0.011434899 Length of the computed step .... 0.014115602 The final length of the internal step .... 0.014115602 Converting the step to cartesian space: Initial RMS(Int)= 0.0010794470 Transforming coordinates: Iter 0: RMS(Cart)= 0.0020561345 RMS(Int)= 0.0010795240 Iter 1: RMS(Cart)= 0.0000033844 RMS(Int)= 0.0000021361 Iter 2: RMS(Cart)= 0.0000000104 RMS(Int)= 0.0000000075 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000012717 0.0000050000 YES RMS gradient 0.0000589297 0.0001000000 YES MAX gradient 0.0002073258 0.0003000000 YES RMS step 0.0010794470 0.0020000000 YES MAX step 0.0045195492 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.05 Max(Dihed) 0.26 Max(Improp) 0.00 --------------------------------------------------------------------- The energies and gradients are converged and the convergence on bond distances, angles, dihedrals and impropers is acceptable. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5336 -0.000137 0.0002 1.5338 2. B(C 2,C 1) 1.5330 -0.000097 0.0002 1.5332 3. B(C 3,C 1) 1.5488 -0.000074 0.0002 1.5490 4. B(C 4,C 3) 1.5133 -0.000127 0.0002 1.5135 5. B(C 5,C 4) 1.4045 -0.000157 0.0000 1.4045 6. B(C 6,C 5) 1.3963 -0.000200 0.0001 1.3964 7. B(C 7,C 6) 1.4023 -0.000148 0.0001 1.4024 8. B(C 8,C 7) 1.4032 -0.000148 0.0001 1.4033 9. B(C 9,C 8) 1.3970 -0.000191 0.0001 1.3971 10. B(C 9,C 4) 1.4037 -0.000195 0.0001 1.4038 11. B(C 10,C 7) 1.5281 -0.000138 0.0002 1.5283 12. B(C 11,C 10) 1.5355 -0.000105 0.0001 1.5356 13. B(C 12,C 10) 1.5237 -0.000061 -0.0001 1.5236 14. B(O 13,C 12) 1.2074 -0.000020 0.0000 1.2074 15. B(O 14,C 12) 1.3476 -0.000012 0.0000 1.3476 16. B(H 15,C 0) 1.1041 -0.000053 0.0000 1.1042 17. B(H 16,C 0) 1.1026 -0.000046 0.0000 1.1027 18. B(H 17,C 0) 1.1023 -0.000040 0.0000 1.1023 19. B(H 18,C 1) 1.1065 -0.000034 -0.0000 1.1065 20. B(H 19,C 2) 1.1045 -0.000052 0.0000 1.1045 21. B(H 20,C 2) 1.1024 -0.000041 0.0000 1.1024 22. B(H 21,C 2) 1.1011 -0.000052 0.0000 1.1011 23. B(H 22,C 3) 1.1043 -0.000017 0.0000 1.1043 24. B(H 23,C 3) 1.1044 -0.000037 0.0000 1.1044 25. B(H 24,C 5) 1.0945 -0.000038 0.0000 1.0946 26. B(H 25,C 6) 1.0942 -0.000037 0.0000 1.0942 27. B(H 26,C 8) 1.0934 -0.000040 0.0000 1.0935 28. B(H 27,C 9) 1.0942 -0.000039 0.0000 1.0942 29. B(H 28,C 10) 1.1009 -0.000024 0.0000 1.1009 30. B(H 29,C 11) 1.0996 -0.000052 0.0000 1.0997 31. B(H 30,C 11) 1.1017 -0.000039 0.0000 1.1017 32. B(H 31,C 11) 1.1004 -0.000042 0.0000 1.1004 33. B(H 32,O 14) 0.9734 0.000017 -0.0000 0.9733 34. A(C 1,C 0,H 15) 110.98 0.000074 -0.01 110.97 35. A(H 15,C 0,H 17) 107.47 -0.000050 0.01 107.48 36. A(C 1,C 0,H 17) 111.24 0.000022 -0.01 111.23 37. A(H 16,C 0,H 17) 107.76 -0.000012 0.01 107.76 38. A(C 1,C 0,H 16) 111.67 0.000002 -0.01 111.66 39. A(H 15,C 0,H 16) 107.53 -0.000042 0.01 107.54 40. A(C 0,C 1,C 3) 110.45 0.000023 -0.01 110.44 41. A(C 2,C 1,H 18) 107.76 0.000005 0.01 107.76 42. A(C 2,C 1,C 3) 112.26 -0.000039 0.00 112.27 43. A(C 3,C 1,H 18) 107.20 0.000013 0.01 107.21 44. A(C 0,C 1,H 18) 107.84 -0.000009 0.01 107.85 45. A(C 0,C 1,C 2) 111.11 0.000008 -0.01 111.10 46. A(C 1,C 2,H 19) 110.97 0.000084 -0.01 110.95 47. A(H 20,C 2,H 21) 107.77 -0.000019 0.01 107.77 48. A(C 1,C 2,H 20) 111.00 0.000051 -0.01 110.99 49. A(H 19,C 2,H 21) 107.66 -0.000046 0.01 107.67 50. A(C 1,C 2,H 21) 111.84 -0.000013 -0.01 111.84 51. A(H 19,C 2,H 20) 107.41 -0.000064 0.01 107.42 52. A(C 1,C 3,H 23) 108.69 0.000080 -0.01 108.68 53. A(C 4,C 3,H 22) 108.93 0.000035 -0.00 108.93 54. A(H 22,C 3,H 23) 106.19 -0.000054 0.03 106.21 55. A(C 1,C 3,C 4) 115.04 -0.000093 -0.02 115.03 56. A(C 1,C 3,H 22) 108.17 0.000040 -0.00 108.17 57. A(C 4,C 3,H 23) 109.44 -0.000006 0.01 109.45 58. A(C 5,C 4,C 9) 117.54 -0.000003 0.01 117.54 59. A(C 3,C 4,C 5) 120.81 0.000019 -0.00 120.81 60. A(C 3,C 4,C 9) 121.64 -0.000016 -0.00 121.64 61. A(C 4,C 5,C 6) 121.25 0.000011 -0.00 121.25 62. A(C 6,C 5,H 24) 119.19 -0.000028 0.00 119.19 63. A(C 4,C 5,H 24) 119.56 0.000017 -0.00 119.56 64. A(C 5,C 6,C 7) 120.95 -0.000000 -0.00 120.94 65. A(C 7,C 6,H 25) 119.54 0.000004 0.00 119.54 66. A(C 5,C 6,H 25) 119.52 -0.000003 0.00 119.52 67. A(C 8,C 7,C 10) 121.12 -0.000038 -0.00 121.12 68. A(C 6,C 7,C 10) 120.76 0.000063 -0.00 120.75 69. A(C 6,C 7,C 8) 118.10 -0.000024 0.00 118.11 70. A(C 9,C 8,H 26) 119.57 -0.000018 0.00 119.57 71. A(C 7,C 8,C 9) 120.75 0.000018 -0.00 120.75 72. A(C 7,C 8,H 26) 119.68 0.000000 0.00 119.68 73. A(C 4,C 9,C 8) 121.41 -0.000002 -0.00 121.40 74. A(C 4,C 9,H 27) 119.35 -0.000002 0.00 119.35 75. A(C 8,C 9,H 27) 119.24 0.000004 0.00 119.24 76. A(C 7,C 10,C 11) 112.62 -0.000006 -0.03 112.60 77. A(C 12,C 10,H 28) 106.82 -0.000011 -0.00 106.82 78. A(C 11,C 10,H 28) 109.70 0.000009 0.00 109.71 79. A(C 7,C 10,H 28) 107.49 0.000011 0.01 107.51 80. A(C 11,C 10,C 12) 110.68 -0.000014 0.02 110.70 81. A(C 7,C 10,C 12) 109.31 0.000012 -0.00 109.30 82. A(H 30,C 11,H 31) 108.46 -0.000019 0.01 108.48 83. A(H 29,C 11,H 31) 108.61 -0.000026 -0.00 108.61 84. A(C 10,C 11,H 31) 110.24 0.000046 -0.02 110.22 85. A(H 29,C 11,H 30) 107.63 -0.000026 0.01 107.65 86. A(C 10,C 11,H 30) 111.03 -0.000028 0.01 111.04 87. A(C 10,C 11,H 29) 110.78 0.000049 -0.01 110.76 88. A(O 13,C 12,O 14) 122.49 -0.000166 0.01 122.50 89. A(C 10,C 12,O 14) 112.12 0.000143 -0.02 112.10 90. A(C 10,C 12,O 13) 125.36 0.000016 0.02 125.39 91. A(C 12,O 14,H 32) 106.60 -0.000207 0.05 106.65 92. D(H 18,C 1,C 0,H 16) -59.47 -0.000006 -0.02 -59.48 93. D(H 18,C 1,C 0,H 17) 60.97 -0.000005 -0.02 60.94 94. D(C 2,C 1,C 0,H 16) -177.35 -0.000011 -0.02 -177.37 95. D(C 3,C 1,C 0,H 15) -62.58 0.000019 -0.01 -62.59 96. D(C 2,C 1,C 0,H 17) -56.92 -0.000010 -0.02 -56.94 97. D(C 2,C 1,C 0,H 15) 62.69 -0.000010 -0.02 62.66 98. D(C 3,C 1,C 0,H 16) 57.38 0.000017 -0.01 57.37 99. D(C 3,C 1,C 0,H 17) 177.81 0.000018 -0.01 177.80 100. D(H 18,C 1,C 0,H 15) -179.43 -0.000004 -0.02 -179.45 101. D(H 19,C 2,C 1,C 3) 62.60 -0.000000 -0.02 62.58 102. D(H 19,C 2,C 1,H 18) -179.58 -0.000004 -0.01 -179.59 103. D(H 21,C 2,C 1,C 0) 178.12 0.000004 -0.01 178.11 104. D(H 20,C 2,C 1,C 3) -178.04 0.000008 -0.02 -178.06 105. D(H 20,C 2,C 1,H 18) -60.21 0.000005 -0.01 -60.22 106. D(H 21,C 2,C 1,H 18) 60.18 0.000006 -0.01 60.17 107. D(H 21,C 2,C 1,C 3) -57.64 0.000010 -0.03 -57.66 108. D(H 19,C 2,C 1,C 0) -61.64 -0.000007 -0.01 -61.65 109. D(H 20,C 2,C 1,C 0) 57.72 0.000002 -0.00 57.72 110. D(H 23,C 3,C 1,C 2) -60.82 -0.000002 0.03 -60.79 111. D(H 23,C 3,C 1,C 0) 63.79 -0.000004 0.01 63.80 112. D(H 22,C 3,C 1,H 18) 66.15 0.000007 -0.01 66.14 113. D(H 22,C 3,C 1,C 2) -175.70 -0.000001 0.00 -175.70 114. D(H 22,C 3,C 1,C 0) -51.09 -0.000003 -0.02 -51.11 115. D(C 4,C 3,C 1,H 18) -55.88 -0.000006 0.00 -55.88 116. D(C 4,C 3,C 1,C 2) 62.27 -0.000014 0.02 62.28 117. D(H 23,C 3,C 1,H 18) -178.97 0.000005 0.01 -178.95 118. D(C 4,C 3,C 1,C 0) -173.12 -0.000015 -0.00 -173.13 119. D(C 9,C 4,C 3,C 1) -104.83 -0.000016 0.07 -104.76 120. D(C 5,C 4,C 3,H 23) -162.97 0.000017 0.03 -162.94 121. D(C 5,C 4,C 3,H 22) -47.28 -0.000031 0.07 -47.21 122. D(C 5,C 4,C 3,C 1) 74.34 -0.000016 0.06 74.40 123. D(C 9,C 4,C 3,H 23) 17.85 0.000018 0.05 17.90 124. D(C 9,C 4,C 3,H 22) 133.55 -0.000030 0.08 133.63 125. D(H 24,C 5,C 4,C 9) -179.50 -0.000005 0.01 -179.49 126. D(H 24,C 5,C 4,C 3) 1.29 -0.000004 0.03 1.32 127. D(C 6,C 5,C 4,C 9) 0.28 -0.000002 0.01 0.29 128. D(C 6,C 5,C 4,C 3) -178.93 -0.000001 0.03 -178.90 129. D(H 25,C 6,C 5,H 24) -0.32 0.000002 -0.00 -0.32 130. D(H 25,C 6,C 5,C 4) 179.90 -0.000002 -0.00 179.90 131. D(C 7,C 6,C 5,C 4) -0.33 0.000004 -0.01 -0.34 132. D(C 7,C 6,C 5,H 24) 179.45 0.000007 -0.01 179.44 133. D(C 10,C 7,C 6,H 25) 1.52 -0.000000 0.01 1.53 134. D(C 10,C 7,C 6,C 5) -178.24 -0.000006 0.01 -178.23 135. D(C 8,C 7,C 6,H 25) 179.93 0.000002 -0.01 179.93 136. D(C 8,C 7,C 6,C 5) 0.17 -0.000003 -0.01 0.16 137. D(H 26,C 8,C 7,C 10) -2.04 0.000009 -0.01 -2.04 138. D(H 26,C 8,C 7,C 6) 179.56 0.000005 0.01 179.57 139. D(C 9,C 8,C 7,C 10) 178.44 0.000004 -0.01 178.43 140. D(C 9,C 8,C 7,C 6) 0.03 -0.000000 0.01 0.05 141. D(H 27,C 9,C 8,H 26) 0.48 -0.000009 0.00 0.48 142. D(H 27,C 9,C 8,C 7) -180.00 -0.000004 0.00 -180.00 143. D(C 4,C 9,C 8,H 26) -179.61 -0.000003 -0.00 -179.61 144. D(C 4,C 9,C 8,C 7) -0.08 0.000002 -0.00 -0.09 145. D(H 27,C 9,C 4,C 5) 179.84 0.000005 -0.01 179.83 146. D(H 27,C 9,C 4,C 3) -0.96 0.000004 -0.03 -0.98 147. D(C 8,C 9,C 4,C 5) -0.07 -0.000001 -0.01 -0.08 148. D(C 8,C 9,C 4,C 3) 179.13 -0.000002 -0.02 179.11 149. D(H 28,C 10,C 7,C 6) -11.55 -0.000003 -0.12 -11.68 150. D(C 12,C 10,C 7,C 8) 54.50 -0.000005 -0.11 54.39 151. D(C 12,C 10,C 7,C 6) -127.14 -0.000002 -0.13 -127.26 152. D(C 11,C 10,C 7,C 8) -68.96 0.000009 -0.11 -69.07 153. D(H 28,C 10,C 7,C 8) 170.08 -0.000006 -0.10 169.98 154. D(C 11,C 10,C 7,C 6) 109.40 0.000012 -0.13 109.27 155. D(H 31,C 11,C 10,H 28) 63.32 0.000007 -0.16 63.16 156. D(H 31,C 11,C 10,C 7) -56.36 -0.000009 -0.16 -56.52 157. D(H 30,C 11,C 10,H 28) -56.90 0.000019 -0.17 -57.07 158. D(H 30,C 11,C 10,C 12) 60.73 0.000002 -0.16 60.56 159. D(H 30,C 11,C 10,C 7) -176.58 0.000003 -0.18 -176.75 160. D(H 29,C 11,C 10,H 28) -176.43 0.000037 -0.19 -176.62 161. D(H 31,C 11,C 10,C 12) -179.05 -0.000009 -0.15 -179.20 162. D(H 29,C 11,C 10,C 12) -58.81 0.000020 -0.18 -58.99 163. D(H 29,C 11,C 10,C 7) 63.89 0.000021 -0.19 63.70 164. D(O 14,C 12,C 10,H 28) -31.40 -0.000132 0.09 -31.31 165. D(O 14,C 12,C 10,C 11) -150.77 -0.000128 0.08 -150.70 166. D(O 14,C 12,C 10,C 7) 84.62 -0.000119 0.10 84.72 167. D(O 13,C 12,C 10,H 28) 150.33 0.000127 -0.25 150.08 168. D(O 13,C 12,C 10,C 11) 30.95 0.000130 -0.26 30.69 169. D(O 13,C 12,C 10,C 7) -93.66 0.000140 -0.23 -93.89 170. D(H 32,O 14,C 12,O 13) 1.44 -0.000137 0.17 1.62 171. D(H 32,O 14,C 12,C 10) -176.89 0.000110 -0.15 -177.04 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 7 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.353935 1.770650 0.167455 C -0.835343 1.704792 -0.037595 C -0.442380 2.228287 -1.424069 C -0.317157 0.267183 0.215526 C 1.188861 0.117654 0.201429 C 1.967360 0.576449 1.276626 C 3.359127 0.463669 1.263286 C 4.024926 -0.119495 0.175503 C 3.252948 -0.583260 -0.900682 C 1.861019 -0.464378 -0.884883 C 5.545046 -0.277175 0.182983 C 5.985739 -1.740818 0.329979 C 6.120979 0.333539 -1.088523 O 6.359262 -0.268602 -2.107607 O 6.317616 1.661355 -0.969205 H -2.878844 1.123387 -0.556903 H -2.642815 1.439871 1.178879 H -2.731374 2.796975 0.028721 H -0.362421 2.360966 0.717492 H -0.894670 1.612416 -2.221597 H -0.791408 3.263959 -1.568710 H 0.648739 2.217627 -1.571750 H -0.701572 -0.070160 1.194291 H -0.760645 -0.406602 -0.538836 H 1.476623 1.028184 2.144494 H 3.938058 0.832137 2.115552 H 3.746084 -1.035967 -1.765315 H 1.283232 -0.834441 -1.737203 H 5.935206 0.314421 1.025512 H 5.655977 -2.335895 -0.533948 H 7.082983 -1.819305 0.390335 H 5.554104 -2.178133 1.242881 H 6.638475 1.974510 -1.833118 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.448293 3.346043 0.316445 1 C 6.0000 0 12.011 -1.578569 3.221590 -0.071044 2 C 6.0000 0 12.011 -0.835977 4.210853 -2.691100 3 C 6.0000 0 12.011 -0.599340 0.504903 0.407285 4 C 6.0000 0 12.011 2.246621 0.222333 0.380645 5 C 6.0000 0 12.011 3.717771 1.089331 2.412473 6 C 6.0000 0 12.011 6.347830 0.876208 2.387264 7 C 6.0000 0 12.011 7.606009 -0.225813 0.331653 8 C 6.0000 0 12.011 6.147181 -1.102202 -1.702043 9 C 6.0000 0 12.011 3.516816 -0.877546 -1.672187 10 C 6.0000 0 12.011 10.478618 -0.523785 0.345788 11 C 6.0000 0 12.011 11.311408 -3.289668 0.623570 12 C 6.0000 0 12.011 11.566974 0.630297 -2.057011 13 O 8.0000 0 15.999 12.017264 -0.507585 -3.982801 14 O 8.0000 0 15.999 11.938565 3.139507 -1.831533 15 H 1.0000 0 1.008 -5.440227 2.122893 -1.052393 16 H 1.0000 0 1.008 -4.994196 2.720962 2.227758 17 H 1.0000 0 1.008 -5.161548 5.285516 0.054275 18 H 1.0000 0 1.008 -0.684877 4.461580 1.355863 19 H 1.0000 0 1.008 -1.690682 3.047024 -4.198211 20 H 1.0000 0 1.008 -1.495544 6.167989 -2.964433 21 H 1.0000 0 1.008 1.225940 4.190708 -2.970177 22 H 1.0000 0 1.008 -1.325779 -0.132583 2.256884 23 H 1.0000 0 1.008 -1.437410 -0.768367 -1.018252 24 H 1.0000 0 1.008 2.790413 1.942986 4.052507 25 H 1.0000 0 1.008 7.441851 1.572511 3.997814 26 H 1.0000 0 1.008 7.079074 -1.957694 -3.335962 27 H 1.0000 0 1.008 2.424956 -1.576866 -3.282838 28 H 1.0000 0 1.008 11.215913 0.594169 1.937938 29 H 1.0000 0 1.008 10.688247 -4.414202 -1.009016 30 H 1.0000 0 1.008 13.384898 -3.437988 0.737627 31 H 1.0000 0 1.008 10.495736 -4.116075 2.348705 32 H 1.0000 0 1.008 12.544899 3.731283 -3.464091 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.533788185401 0.00000000 0.00000000 C 2 1 0 1.533224316457 111.09969263 0.00000000 C 2 1 3 1.548969380850 110.43997686 234.74296611 C 4 2 1 1.513488530286 115.02776324 186.87386847 C 5 4 2 1.404493820304 120.80722778 74.39758036 C 6 5 4 1.396393292587 121.24903976 181.09544736 C 7 6 5 1.402369400149 120.94335868 359.66017086 C 8 7 6 1.403283295817 118.10693351 0.16424608 C 9 8 7 1.397086309244 120.75029279 0.04538972 C 8 7 6 1.528293726168 120.75282695 181.77075202 C 11 8 7 1.535600217978 112.59761941 109.27242453 C 11 8 7 1.523613888634 109.30173020 232.73670490 O 13 11 8 1.207429204379 125.38447460 266.10937195 O 13 11 8 1.347590482369 112.09957064 84.72161774 H 1 2 3 1.104161589371 110.96562021 62.66446527 H 1 2 3 1.102652915547 111.66244796 182.62698341 H 1 2 3 1.102293106312 111.23366396 303.05561540 H 2 1 3 1.106515147134 107.84666707 117.88884671 H 3 2 1 1.104498286237 110.95424230 298.34894532 H 3 2 1 1.102432526855 110.99328186 57.71610971 H 3 2 1 1.101119539555 111.83575385 178.11040625 H 4 2 1 1.104335312402 108.17324115 308.88888491 H 4 2 1 1.104413903846 108.67922843 63.80001849 H 6 5 4 1.094569578559 119.55717835 1.31760730 H 7 6 5 1.094206312629 119.51798348 179.89816432 H 9 8 7 1.093488210934 119.67832871 179.56897633 H 10 9 8 1.094182265552 119.24310389 180.00464081 H 11 8 7 1.100938648145 107.50551012 348.32382264 H 12 11 8 1.099650671435 110.76447837 63.69760670 H 12 11 8 1.101701910622 111.03701155 183.24808179 H 12 11 8 1.100428771396 110.22011705 303.47882657 H 15 13 11 0.973324771513 106.65029209 182.96102255 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.898439617853 0.00000000 0.00000000 C 2 1 0 2.897374059972 111.09969263 0.00000000 C 2 1 3 2.927127919637 110.43997686 234.74296611 C 4 2 1 2.860078829071 115.02776324 186.87386847 C 5 4 2 2.654108677159 120.80722778 74.39758036 C 6 5 4 2.638800898234 121.24903976 181.09544736 C 7 6 5 2.650094104874 120.94335868 359.66017086 C 8 7 6 2.651821117401 118.10693351 0.16424608 C 9 8 7 2.640110509922 120.75029279 0.04538972 C 8 7 6 2.888056594647 120.75282695 181.77075202 C 11 8 7 2.901863863168 112.59761941 109.27242453 C 11 8 7 2.879212983356 109.30173020 232.73670490 O 13 11 8 2.281710522374 125.38447460 266.10937195 O 13 11 8 2.546576952356 112.09957064 84.72161774 H 1 2 3 2.086563011506 110.96562021 62.66446527 H 1 2 3 2.083712031153 111.66244796 182.62698341 H 1 2 3 2.083032090239 111.23366396 303.05561540 H 2 1 3 2.091010591118 107.84666707 117.88884671 H 3 2 1 2.087199276373 110.95424230 298.34894532 H 3 2 1 2.083295556883 110.99328186 57.71610971 H 3 2 1 2.080814370468 111.83575385 178.11040625 H 4 2 1 2.086891300457 108.17324115 308.88888491 H 4 2 1 2.087039816763 108.67922843 63.80001849 H 6 5 4 2.068436737999 119.55717835 1.31760730 H 7 6 5 2.067750264876 119.51798348 179.89816432 H 9 8 7 2.066393249337 119.67832871 179.56897633 H 10 9 8 2.067704822486 119.24310389 180.00464081 H 11 8 7 2.080472535243 107.50551012 348.32382264 H 12 11 8 2.078038611995 110.76447837 63.69760670 H 12 11 8 2.081914892293 111.03701155 183.24808179 H 12 11 8 2.079509007826 110.22011705 303.47882657 H 15 13 11 1.839317257521 106.65029209 182.96102255 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 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 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13O basis set group => 2 Atom 14O basis set group => 2 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 13.0107010000 0.0334854848 2 1.9622572000 0.2347218709 3 0.4445379600 0.8137702853 S 1 1 0.1219496200 1.0000000000 P 1 1 0.8000000000 1.0000000000 end; # Basis set for element : C NewGTO C S 5 1 1238.4016938000 0.0055173650 2 186.2900499200 0.0410888285 3 42.2511763460 0.1822538213 4 11.6765579320 0.4682845944 5 3.5930506482 0.4457581734 S 1 1 0.4024514736 1.0000000000 S 1 1 0.1309018267 1.0000000000 P 3 1 9.4680970621 0.0568883320 2 2.0103545142 0.3129405934 3 0.5477100471 0.7606501651 P 1 1 0.1526861379 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; # Basis set for element : O NewGTO O S 5 1 2266.1767785000 -0.0053893504 2 340.8701019100 -0.0402347214 3 77.3631351670 -0.1800818421 4 21.4796449400 -0.4682885766 5 6.6589433124 -0.4469261716 S 1 1 0.8097597567 1.0000000000 S 1 1 0.2553077223 1.0000000000 P 3 1 17.7215043170 0.0626302488 2 3.8635505440 0.3333113849 3 1.0480920883 0.7414863830 P 1 1 0.2764154441 1.0000000000 D 1 1 1.2000000000 1.0000000000 end; --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 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 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13O basis set group => 2 Atom 14O basis set group => 2 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 ------------------------------------- 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; # Auxiliary/J basis set for element : O NewAuxJGTO O S 7 1 2876.8216605000 0.0168151159 2 1004.7443032000 0.0340137548 3 369.7579954000 0.1194951309 4 142.9442404000 0.2664627624 5 57.8366425000 0.4202764046 6 24.3864983000 0.2765077335 7 10.6622662000 0.0057008815 S 1 1 4.8070437000 -1.0000000000 S 1 1 2.2210770000 1.0000000000 S 1 1 1.0447795000 1.0000000000 S 1 1 0.4968425000 1.0000000000 S 1 1 0.2371384000 1.0000000000 P 2 1 64.2613382000 -0.2731534179 2 16.3006076000 -0.8168011598 P 1 1 4.3550542000 1.0000000000 P 1 1 1.2019554000 1.0000000000 P 1 1 0.3354196000 1.0000000000 D 2 1 9.2146611000 -0.4661230638 2 2.8435251000 -0.6600908911 D 1 1 0.9955759000 -1.0000000000 D 1 1 0.3649441000 -1.0000000000 F 2 1 2.6420115000 0.5931563945 2 0.7345613000 0.5931563945 G 1 1 1.3931000000 -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/ibuprofen/ibuprofen_orca_opt_freq.SHARKINP.tmp ... SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=144 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 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 ... 933 # of shells in Aux-J ... 315 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 ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 144 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 10440 Shell pairs after pre-screening ... 8172 Total number of primitive shell pairs ... 36834 Primitive shell pairs kept ... 19527 la=0 lb=0: 2686 shell pairs la=1 lb=0: 3054 shell pairs la=1 lb=1: 911 shell pairs la=2 lb=0: 910 shell pairs la=2 lb=1: 527 shell pairs la=2 lb=2: 84 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 965.335803601703 Eh SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire GTOINT-calculation: 15.5 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 .... 933 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 112 Basis Dimension Dim .... 300 Nuclear Repulsion ENuc .... 965.3358036017 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 .... 1 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) .... 1.000e-05 Converg. threshold II (energy diff.) .... 1.000e-08 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 .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.673e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.040 sec Total time needed ... 0.063 sec SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=144 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 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 ... 933 # of shells in Aux-J ... 315 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 ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.1 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-11 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 ... 147155 Total number of batches ... 2312 Average number of points per batch ... 63 Average number of grid points per atom ... 4459 Time for grid setup = 1.117 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-11 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 ... 18753 Total number of batches ... 311 Average number of points per batch ... 60 Average number of grid points per atom ... 568 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-11 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 ... 39838 Total number of batches ... 636 Average number of points per batch ... 62 Average number of grid points per atom ... 1207 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-11 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 ... 86920 Total number of batches ... 1375 Average number of points per batch ... 63 Average number of grid points per atom ... 2634 UseSFitting ... on Time for X-Grid setup = 1.258 sec -------------- SCF ITERATIONS -------------- *** Starting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.014 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.023 sec done= 736921 ( 87.2%) skipped= 108518 -> L=1 0: 0.038 sec done= 833054 ( 87.0%) skipped= 124091 -> L=1 1: 0.017 sec done= 246543 ( 87.3%) skipped= 36012 -> L=2 0: 0.014 sec done= 240564 ( 84.3%) skipped= 44714 -> L=2 1: 0.011 sec done= 135788 ( 84.7%) skipped= 24547 -> L=2 2: 0.002 sec done= 21921 ( 87.0%) skipped= 3279 -> 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= 3544255 nskipped1= 167331 nskipped2= 193968 J|ps> ... done ( 0.0 sec) ndone= 3437366 nskipped1= 113726 nskipped2= 181348 J|pp> ... done ( 0.0 sec) ndone= 904350 nskipped1= 19005 nskipped2= 31015 J|ds> ... done ( 0.0 sec) ndone= 687254 nskipped1= 25320 nskipped2= 35341 J|dp> ... done ( 0.0 sec) ndone= 343222 nskipped1= 10050 nskipped2= 10409 J|dd> ... done ( 0.0 sec) ndone= 37830 nskipped1= 1253 nskipped2= 900 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.304 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 ... 0.112 sec (inner= 0.1) --------------------------------------------------------- *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ---------------------------- ! ITERATION 0 ! ---------------------------- Total Energy : -655.822351288251 Eh Energy Change : -655.822351288251 Eh MAX-DP : 0.001229422245 RMS-DP : 0.000023352070 Orbital gradient : 0.000414133420 Orbital Rotation : 0.000414133420 Actual Damping : 0.0000 Int. Num. El. : 111.99998090 (UP= 55.99999045 DN= 55.99999045) Exchange : -71.52543085 Correlation : -4.40443930 *** Restarting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.021 sec done= 736903 ( 87.2%) skipped= 108536 -> L=1 0: 0.037 sec done= 833033 ( 87.0%) skipped= 124112 -> L=1 1: 0.017 sec done= 246536 ( 87.3%) skipped= 36019 -> L=2 0: 0.013 sec done= 240531 ( 84.3%) skipped= 44747 -> L=2 1: 0.011 sec done= 135788 ( 84.7%) skipped= 24547 -> L=2 2: 0.002 sec done= 21921 ( 87.0%) skipped= 3279 -> 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= 3544254 nskipped1= 167331 nskipped2= 193969 J|ps> ... done ( 0.0 sec) ndone= 3437357 nskipped1= 113741 nskipped2= 181342 J|pp> ... done ( 0.0 sec) ndone= 904343 nskipped1= 19012 nskipped2= 31015 J|ds> ... done ( 0.0 sec) ndone= 687250 nskipped1= 25324 nskipped2= 35341 J|dp> ... done ( 0.0 sec) ndone= 343221 nskipped1= 10050 nskipped2= 10409 J|dd> ... done ( 0.0 sec) ndone= 37828 nskipped1= 1254 nskipped2= 900 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.241 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 ... 0.085 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 1 ! ---------------------------- Total Energy : -655.822365217674 Eh Energy Change : -0.000013929422 Eh MAX-DP : 0.000519129758 RMS-DP : 0.000009725058 Orbital gradient : 0.000134290084 Orbital Rotation : 0.000297413059 Actual Damping : 0.0000 Int. Num. El. : 111.99998090 (UP= 55.99999045 DN= 55.99999045) Exchange : -71.52525187 Correlation : -4.40443296 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.017 sec done= 583868 ( 69.1%) skipped= 261571 -> L=1 0: 0.031 sec done= 680359 ( 71.1%) skipped= 276786 -> L=1 1: 0.015 sec done= 204034 ( 72.2%) skipped= 78521 -> L=2 0: 0.011 sec done= 183394 ( 64.3%) skipped= 101884 -> L=2 1: 0.009 sec done= 107269 ( 66.9%) skipped= 53066 -> L=2 2: 0.002 sec done= 17154 ( 68.1%) skipped= 8046 -> 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= 2826511 nskipped1= 688356 nskipped2= 32898 J|ps> ... done ( 0.0 sec) ndone= 2856281 nskipped1= 538921 nskipped2= 52505 J|pp> ... done ( 0.0 sec) ndone= 791815 nskipped1= 99452 nskipped2= 9847 J|ds> ... done ( 0.0 sec) ndone= 524969 nskipped1= 139178 nskipped2= 7169 J|dp> ... done ( 0.0 sec) ndone= 289407 nskipped1= 46148 nskipped2= 3366 J|dd> ... done ( 0.0 sec) ndone= 30291 nskipped1= 6256 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.234 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 ... 0.078 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 2 ! ---------------------------- Total Energy : -655.822366727235 Eh Energy Change : -0.000001509561 Eh MAX-DP : 0.000094850549 RMS-DP : 0.000002163661 Orbital gradient : 0.000029889817 Orbital Rotation : 0.000059171350 Actual Damping : 0.0000 Int. Num. El. : 111.99998089 (UP= 55.99999045 DN= 55.99999045) Exchange : -71.52539907 Correlation : -4.40443982 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.015 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.016 sec done= 553542 ( 65.5%) skipped= 291897 -> L=1 0: 0.030 sec done= 642851 ( 67.2%) skipped= 314294 -> L=1 1: 0.015 sec done= 195814 ( 69.3%) skipped= 86741 -> L=2 0: 0.010 sec done= 173638 ( 60.9%) skipped= 111640 -> L=2 1: 0.009 sec done= 100322 ( 62.6%) skipped= 60013 -> L=2 2: 0.002 sec done= 16760 ( 66.5%) skipped= 8440 -> 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= 2794046 nskipped1= 706972 nskipped2= 31349 J|ps> ... done ( 0.0 sec) ndone= 2832117 nskipped1= 553461 nskipped2= 51746 J|pp> ... done ( 0.0 sec) ndone= 786312 nskipped1= 102847 nskipped2= 9183 J|ds> ... done ( 0.0 sec) ndone= 514962 nskipped1= 145413 nskipped2= 6682 J|dp> ... done ( 0.0 sec) ndone= 286943 nskipped1= 47602 nskipped2= 3203 J|dd> ... done ( 0.0 sec) ndone= 29943 nskipped1= 6467 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.202 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 ... 0.066 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 3 ! ---------------------------- Total Energy : -655.822366737635 Eh Energy Change : -0.000000010400 Eh MAX-DP : 0.000054318308 RMS-DP : 0.000001195092 Orbital gradient : 0.000028385563 Orbital Rotation : 0.000050549653 Actual Damping : 0.0000 Int. Num. El. : 111.99998089 (UP= 55.99999045 DN= 55.99999045) Exchange : -71.52520101 Correlation : -4.40443090 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.014 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.016 sec done= 531433 ( 62.9%) skipped= 314006 -> L=1 0: 0.028 sec done= 621652 ( 64.9%) skipped= 335493 -> L=1 1: 0.014 sec done= 188910 ( 66.9%) skipped= 93645 -> L=2 0: 0.009 sec done= 167588 ( 58.7%) skipped= 117690 -> L=2 1: 0.008 sec done= 96826 ( 60.4%) skipped= 63509 -> L=2 2: 0.002 sec done= 16531 ( 65.6%) skipped= 8669 -> 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= 2695124 nskipped1= 770404 nskipped2= 29190 J|ps> ... done ( 0.0 sec) ndone= 2743699 nskipped1= 609962 nskipped2= 49033 J|pp> ... done ( 0.0 sec) ndone= 768404 nskipped1= 115118 nskipped2= 7438 J|ds> ... done ( 0.0 sec) ndone= 492110 nskipped1= 160026 nskipped2= 5793 J|dp> ... done ( 0.0 sec) ndone= 280665 nskipped1= 51872 nskipped2= 2828 J|dd> ... done ( 0.0 sec) ndone= 29288 nskipped1= 6887 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.284 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 4 ! ---------------------------- Total Energy : -655.822366767960 Eh Energy Change : -0.000000030325 Eh MAX-DP : 0.000025969750 RMS-DP : 0.000000725272 Orbital gradient : 0.000010097629 Orbital Rotation : 0.000022604373 Actual Damping : 0.0000 Int. Num. El. : 111.99998089 (UP= 55.99999045 DN= 55.99999045) Exchange : -71.52530611 Correlation : -4.40443534 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.014 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.016 sec done= 519741 ( 61.5%) skipped= 325698 -> L=1 0: 0.028 sec done= 608626 ( 63.6%) skipped= 348519 -> L=1 1: 0.014 sec done= 183994 ( 65.1%) skipped= 98561 -> L=2 0: 0.009 sec done= 162566 ( 57.0%) skipped= 122712 -> L=2 1: 0.008 sec done= 93612 ( 58.4%) skipped= 66723 -> L=2 2: 0.002 sec done= 16136 ( 64.0%) skipped= 9064 -> 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= 2616032 nskipped1= 818721 nskipped2= 27238 J|ps> ... done ( 0.0 sec) ndone= 2666675 nskipped1= 658325 nskipped2= 46017 J|pp> ... done ( 0.0 sec) ndone= 753642 nskipped1= 124345 nskipped2= 6047 J|ds> ... done ( 0.0 sec) ndone= 476860 nskipped1= 169532 nskipped2= 4798 J|dp> ... done ( 0.0 sec) ndone= 275616 nskipped1= 55047 nskipped2= 2251 J|dd> ... done ( 0.0 sec) ndone= 28788 nskipped1= 7161 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.278 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 ... 0.065 sec (inner= 0.1) --------------------------------------------------------- ---------------------------- ! ITERATION 5 ! ---------------------------- Total Energy : -655.822366770844 Eh Energy Change : -0.000000002883 Eh MAX-DP : 0.000016804473 RMS-DP : 0.000000348450 Orbital gradient : 0.000005876646 Orbital Rotation : 0.000010685485 Actual Damping : 0.0000 Int. Num. El. : 111.99998089 (UP= 55.99999045 DN= 55.99999045) Exchange : -71.52536742 Correlation : -4.40443842 ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.015 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.016 sec done= 496275 ( 58.7%) skipped= 349164 -> L=1 0: 0.028 sec done= 581333 ( 60.7%) skipped= 375812 -> L=1 1: 0.013 sec done= 177103 ( 62.7%) skipped= 105452 -> L=2 0: 0.010 sec done= 154335 ( 54.1%) skipped= 130943 -> L=2 1: 0.007 sec done= 89443 ( 55.8%) skipped= 70892 -> L=2 2: 0.003 sec done= 15508 ( 61.5%) skipped= 9692 -> 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= 2547786 nskipped1= 865468 nskipped2= 26608 J|ps> ... done ( 0.0 sec) ndone= 2591097 nskipped1= 709821 nskipped2= 44424 J|pp> ... done ( 0.0 sec) ndone= 741618 nskipped1= 133336 nskipped2= 5307 J|ds> ... done ( 0.0 sec) ndone= 464285 nskipped1= 178633 nskipped2= 4521 J|dp> ... done ( 0.0 sec) ndone= 271389 nskipped1= 58117 nskipped2= 2048 J|dd> ... done ( 0.0 sec) ndone= 28434 nskipped1= 7431 nskipped2= 0 Coulomb matrix built in 0.1 sec Total time for Split-RI-J ... 0.437 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 ... 0.133 sec (inner= 0.1) --------------------------------------------------------- **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** Old exchange energy = -18.020642330 Eh New exchange energy = -18.020647739 Eh Exchange energy change after final integration = -0.000005410 Eh Total energy after final integration = -655.822372183 Eh Final COS-X integration done in = 6.396 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -655.82237218 Eh -17845.83401 eV Components: Nuclear Repulsion : 965.33580360 Eh 26268.12266 eV Electronic Energy : -1621.15817578 Eh -44113.95667 eV One Electron Energy: -2804.80519882 Eh -76322.62963 eV Two Electron Energy: 1183.64702304 Eh 32208.67295 eV Max COSX asymmetry : 0.00000389 Eh 0.00011 eV Virial components: Potential Energy : -1304.79214880 Eh -35505.19942 eV Kinetic Energy : 648.96977661 Eh 17659.36541 eV Virial Ratio : 2.01055919 DFT components: N(Alpha) : 55.999990445982 electrons N(Beta) : 55.999990445982 electrons N(Total) : 111.999980891964 electrons E(X) : -71.525312424012 Eh E(C) : -4.404435847817 Eh E(XC) : -75.929748271829 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.6797e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.6979e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9454e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.3589e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.en.tmp) **** **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw) **** **** DENSITY E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.179354 -521.8968 1 2.0000 -19.121660 -520.3268 2 2.0000 -10.312847 -280.6268 3 2.0000 -10.206505 -277.7331 4 2.0000 -10.196790 -277.4688 5 2.0000 -10.191279 -277.3188 6 2.0000 -10.188776 -277.2507 7 2.0000 -10.188605 -277.2460 8 2.0000 -10.186305 -277.1834 9 2.0000 -10.185941 -277.1735 10 2.0000 -10.185573 -277.1635 11 2.0000 -10.184305 -277.1290 12 2.0000 -10.182386 -277.0768 13 2.0000 -10.175818 -276.8981 14 2.0000 -10.172225 -276.8003 15 2.0000 -1.094958 -29.7953 16 2.0000 -1.002044 -27.2670 17 2.0000 -0.853956 -23.2373 18 2.0000 -0.809688 -22.0327 19 2.0000 -0.785528 -21.3753 20 2.0000 -0.734953 -19.9991 21 2.0000 -0.732427 -19.9303 22 2.0000 -0.673134 -18.3169 23 2.0000 -0.671183 -18.2638 24 2.0000 -0.659469 -17.9451 25 2.0000 -0.604705 -16.4549 26 2.0000 -0.593598 -16.1526 27 2.0000 -0.564183 -15.3522 28 2.0000 -0.550811 -14.9883 29 2.0000 -0.507399 -13.8070 30 2.0000 -0.495218 -13.4756 31 2.0000 -0.475339 -12.9346 32 2.0000 -0.469953 -12.7881 33 2.0000 -0.452712 -12.3189 34 2.0000 -0.444569 -12.0973 35 2.0000 -0.438690 -11.9373 36 2.0000 -0.434441 -11.8217 37 2.0000 -0.424282 -11.5453 38 2.0000 -0.416260 -11.3270 39 2.0000 -0.407356 -11.0847 40 2.0000 -0.404018 -10.9939 41 2.0000 -0.385733 -10.4963 42 2.0000 -0.379499 -10.3267 43 2.0000 -0.374916 -10.2020 44 2.0000 -0.363532 -9.8922 45 2.0000 -0.360823 -9.8185 46 2.0000 -0.356249 -9.6940 47 2.0000 -0.343302 -9.3417 48 2.0000 -0.337021 -9.1708 49 2.0000 -0.328988 -8.9522 50 2.0000 -0.323725 -8.8090 51 2.0000 -0.321039 -8.7359 52 2.0000 -0.319698 -8.6994 53 2.0000 -0.276853 -7.5336 54 2.0000 -0.253123 -6.8878 55 2.0000 -0.238453 -6.4886 56 0.0000 -0.013822 -0.3761 57 0.0000 -0.010475 -0.2850 58 0.0000 0.018207 0.4954 59 0.0000 0.055292 1.5046 60 0.0000 0.057768 1.5719 61 0.0000 0.070578 1.9205 62 0.0000 0.079137 2.1534 63 0.0000 0.085975 2.3395 64 0.0000 0.098484 2.6799 65 0.0000 0.103375 2.8130 66 0.0000 0.115718 3.1489 67 0.0000 0.125697 3.4204 68 0.0000 0.128043 3.4842 69 0.0000 0.132223 3.5980 70 0.0000 0.137185 3.7330 71 0.0000 0.148129 4.0308 72 0.0000 0.152449 4.1484 73 0.0000 0.154757 4.2112 74 0.0000 0.165984 4.5167 75 0.0000 0.172285 4.6881 76 0.0000 0.174245 4.7414 77 0.0000 0.187756 5.1091 78 0.0000 0.191158 5.2017 79 0.0000 0.221999 6.0409 80 0.0000 0.222936 6.0664 81 0.0000 0.233038 6.3413 82 0.0000 0.242510 6.5990 83 0.0000 0.253400 6.8954 84 0.0000 0.266509 7.2521 85 0.0000 0.291115 7.9216 86 0.0000 0.304064 8.2740 87 0.0000 0.315973 8.5981 88 0.0000 0.320782 8.7289 89 0.0000 0.332949 9.0600 90 0.0000 0.344660 9.3787 91 0.0000 0.368682 10.0324 92 0.0000 0.387764 10.5516 93 0.0000 0.396062 10.7774 94 0.0000 0.406966 11.0741 95 0.0000 0.426501 11.6057 96 0.0000 0.429511 11.6876 97 0.0000 0.435957 11.8630 98 0.0000 0.444473 12.0947 99 0.0000 0.452658 12.3175 100 0.0000 0.461348 12.5539 101 0.0000 0.465492 12.6667 102 0.0000 0.485317 13.2062 103 0.0000 0.489752 13.3268 104 0.0000 0.499038 13.5795 105 0.0000 0.521607 14.1936 106 0.0000 0.529401 14.4057 107 0.0000 0.536407 14.5964 108 0.0000 0.546850 14.8806 109 0.0000 0.564090 15.3497 110 0.0000 0.571597 15.5539 111 0.0000 0.576320 15.6825 112 0.0000 0.586127 15.9493 113 0.0000 0.595342 16.2001 114 0.0000 0.598561 16.2877 115 0.0000 0.615944 16.7607 116 0.0000 0.629791 17.1375 117 0.0000 0.637313 17.3422 118 0.0000 0.637986 17.3605 119 0.0000 0.642299 17.4778 120 0.0000 0.646724 17.5982 121 0.0000 0.648362 17.6428 122 0.0000 0.653836 17.7918 123 0.0000 0.660159 17.9639 124 0.0000 0.666197 18.1281 125 0.0000 0.671218 18.2648 126 0.0000 0.677332 18.4311 127 0.0000 0.678013 18.4497 128 0.0000 0.681575 18.5466 129 0.0000 0.685617 18.6566 130 0.0000 0.694249 18.8915 131 0.0000 0.697719 18.9859 132 0.0000 0.703915 19.1545 133 0.0000 0.709584 19.3088 134 0.0000 0.716194 19.4886 135 0.0000 0.719794 19.5866 136 0.0000 0.722905 19.6712 137 0.0000 0.724779 19.7222 138 0.0000 0.732565 19.9341 139 0.0000 0.738748 20.1023 140 0.0000 0.748705 20.3733 141 0.0000 0.751119 20.4390 142 0.0000 0.763922 20.7874 143 0.0000 0.775333 21.0979 144 0.0000 0.785729 21.3808 145 0.0000 0.814005 22.1502 146 0.0000 0.824245 22.4288 147 0.0000 0.847221 23.0541 148 0.0000 0.849711 23.1218 149 0.0000 0.906126 24.6569 150 0.0000 0.915019 24.8989 151 0.0000 0.924902 25.1679 152 0.0000 0.963403 26.2155 153 0.0000 0.980842 26.6901 154 0.0000 0.987207 26.8633 155 0.0000 0.996174 27.1073 156 0.0000 1.013511 27.5790 157 0.0000 1.048097 28.5202 158 0.0000 1.066691 29.0261 159 0.0000 1.073832 29.2205 160 0.0000 1.080602 29.4047 161 0.0000 1.107233 30.1294 162 0.0000 1.139268 31.0010 163 0.0000 1.143154 31.1068 164 0.0000 1.181507 32.1504 165 0.0000 1.199743 32.6467 166 0.0000 1.226968 33.3875 167 0.0000 1.250584 34.0301 168 0.0000 1.256869 34.2011 169 0.0000 1.265702 34.4415 170 0.0000 1.282948 34.9108 171 0.0000 1.299739 35.3677 172 0.0000 1.303784 35.4778 173 0.0000 1.313284 35.7363 174 0.0000 1.318809 35.8866 175 0.0000 1.334648 36.3176 176 0.0000 1.348726 36.7007 177 0.0000 1.387690 37.7610 178 0.0000 1.401140 38.1270 179 0.0000 1.419108 38.6159 180 0.0000 1.458807 39.6962 181 0.0000 1.481837 40.3228 182 0.0000 1.512963 41.1698 183 0.0000 1.524395 41.4809 184 0.0000 1.538665 41.8692 185 0.0000 1.542199 41.9654 186 0.0000 1.545736 42.0616 187 0.0000 1.568133 42.6711 188 0.0000 1.576871 42.9088 189 0.0000 1.622874 44.1606 190 0.0000 1.626354 44.2553 191 0.0000 1.631565 44.3971 192 0.0000 1.665514 45.3210 193 0.0000 1.686257 45.8854 194 0.0000 1.696756 46.1711 195 0.0000 1.718730 46.7690 196 0.0000 1.725313 46.9482 197 0.0000 1.728262 47.0284 198 0.0000 1.732226 47.1363 199 0.0000 1.746675 47.5295 200 0.0000 1.751869 47.6708 201 0.0000 1.770205 48.1697 202 0.0000 1.774742 48.2932 203 0.0000 1.781066 48.4653 204 0.0000 1.795344 48.8538 205 0.0000 1.800722 49.0001 206 0.0000 1.804919 49.1144 207 0.0000 1.813387 49.3448 208 0.0000 1.816986 49.4427 209 0.0000 1.820526 49.5390 210 0.0000 1.827917 49.7402 211 0.0000 1.837467 50.0000 212 0.0000 1.841753 50.1167 213 0.0000 1.851091 50.3707 214 0.0000 1.859069 50.5878 215 0.0000 1.876614 51.0653 216 0.0000 1.880903 51.1820 217 0.0000 1.887046 51.3491 218 0.0000 1.909179 51.9514 219 0.0000 1.910095 51.9763 220 0.0000 1.916642 52.1545 221 0.0000 1.940943 52.8157 222 0.0000 1.945464 52.9388 223 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0.028050 0.073488 288 289 290 291 292 293 3.06130 3.07432 3.08845 3.10476 3.12295 3.21206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.005635 0.001095 -0.005174 0.002272 -0.003124 -0.000323 0C 2s -0.019706 -0.030761 -0.029651 -0.000718 0.015320 0.002721 0C 3s -0.267982 0.136314 0.606947 -0.170344 0.121527 0.005077 0C 1pz -0.019829 0.433632 0.271190 0.011674 0.006423 0.002036 0C 1px -0.041936 0.065571 0.147926 -0.026299 0.028628 0.002269 0C 1py -0.440157 0.009815 0.057495 -0.086448 0.090562 0.006084 0C 2pz -0.004411 0.287540 0.063648 0.030299 -0.061244 -0.005972 0C 2px -0.073676 0.098578 0.293737 -0.060402 0.043340 0.001539 0C 2py -0.321497 0.008555 -0.055790 -0.035703 0.019928 -0.002339 0C 1dz2 0.353485 0.311223 0.046928 0.101746 -0.097979 -0.005365 0C 1dxz 0.074727 -0.488079 -0.255396 -0.014542 0.023721 0.000746 0C 1dyz 0.228117 -0.393514 -0.369976 0.047903 -0.089261 -0.009166 0C 1dx2y2 0.235922 0.065596 0.159592 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12C 1py -0.445461 0.231337 0.376638 -0.011331 0.243810 0.350140 12C 2pz 0.205523 -0.092831 0.798720 -0.089353 0.591514 0.347276 12C 2px -0.275842 0.123270 -0.165000 -0.011747 -0.147574 -0.039364 12C 2py -1.242752 0.636185 0.617605 0.001136 0.200574 0.208244 12C 1dz2 -0.002167 -0.032050 -0.524756 0.011243 -0.105453 -0.434625 12C 1dxz 0.130774 -0.124543 0.270773 0.016647 0.034812 0.171924 12C 1dyz 0.236488 -0.189441 0.240241 0.049741 -0.724556 -0.059208 12C 1dx2y2 0.262008 -0.215006 -0.351740 -0.011856 0.364014 -0.289260 12C 1dxy -0.227098 0.056666 0.036042 -0.019267 0.114300 0.112978 13O 1s -0.005361 0.006236 -0.024551 -0.000264 0.005556 0.010646 13O 2s -0.046117 0.056148 -0.343797 0.014241 -0.273674 -0.028976 13O 3s 0.032391 -0.099562 1.435575 -0.104138 1.900563 0.644025 13O 1pz -0.005068 0.009533 0.015009 -0.016939 0.207995 0.109826 13O 1px -0.002728 -0.004730 -0.002304 -0.000996 -0.052504 -0.020907 13O 1py -0.044773 0.029752 0.033320 -0.007719 0.111547 0.075795 13O 2pz -0.102349 0.008330 0.501857 -0.033779 0.936958 0.186721 13O 2px 0.062577 -0.039832 -0.068339 0.030231 -0.251167 -0.034531 13O 2py 0.326859 -0.185203 0.496572 -0.028293 0.414839 0.222111 13O 1dz2 -0.210644 0.023417 -0.049419 -0.038892 0.795900 0.039851 13O 1dxz 0.017174 -0.066661 0.042542 0.022231 -0.425117 0.000184 13O 1dyz 0.202397 -0.109171 0.713597 -0.041604 0.584729 0.351950 13O 1dx2y2 -0.223756 0.138299 -0.402333 0.001886 -0.026697 -0.129520 13O 1dxy -0.011537 -0.023457 -0.099066 0.023122 -0.176531 -0.075430 14O 1s -0.036660 0.017647 -0.029437 0.000462 0.007307 0.037532 14O 2s -0.569385 0.315717 0.082530 0.000763 -0.023782 0.162890 14O 3s 2.289394 -1.323532 -1.367473 0.027852 0.164690 0.638890 14O 1pz -0.088932 0.055854 0.189967 -0.003661 0.003052 -0.245206 14O 1px 0.045562 -0.027654 -0.052175 -0.001149 -0.008161 0.107448 14O 1py 0.095057 -0.045724 0.028131 -0.000923 -0.063367 0.179107 14O 2pz -0.448625 0.283806 0.231768 -0.019472 0.189410 -0.947188 14O 2px -0.029315 0.033036 -0.023002 0.019417 -0.125838 0.401212 14O 2py -0.944182 0.539017 0.255579 0.018403 -0.285474 0.638581 14O 1dz2 0.071428 -0.057084 -0.077640 0.023885 -0.324421 0.889121 14O 1dxz -0.254636 0.153460 0.286371 -0.013754 0.041420 -0.526730 14O 1dyz 0.233347 -0.173108 0.488122 0.017878 -0.243105 -0.534359 14O 1dx2y2 -0.708286 0.386619 0.387735 0.013944 -0.260609 0.306540 14O 1dxy 0.167461 -0.175686 -0.315275 -0.015472 0.184624 0.089364 15H 1s -0.022582 -0.019171 -0.000448 0.000307 -0.004158 0.001974 15H 2s 0.012532 0.018418 -0.004268 -0.015747 -0.005108 -0.000746 15H 1pz -0.007134 -0.006576 -0.000728 0.002737 -0.000805 0.000149 15H 1px -0.021944 -0.025242 0.000209 0.004726 -0.000076 0.000383 15H 1py -0.006258 -0.007530 -0.000104 0.004859 0.000765 0.000122 16H 1s -0.001159 -0.000637 0.000774 0.006073 -0.000483 -0.000259 16H 2s -0.009232 -0.008993 0.001653 -0.006429 -0.001942 0.001226 16H 1pz 0.000142 0.003943 0.000482 -0.011884 -0.000737 0.000961 16H 1px 0.005236 0.005089 0.000294 0.004716 0.000826 -0.000680 16H 1py -0.008149 -0.013433 0.000919 0.006379 0.002268 -0.000526 17H 1s 0.020481 0.024665 0.000263 -0.015281 -0.000097 0.000645 17H 2s 0.005725 0.005169 0.001650 0.002905 0.002084 0.001183 17H 1pz -0.006851 -0.008844 0.000799 -0.002890 0.000687 0.000178 17H 1px 0.008723 0.012534 -0.000662 -0.002649 -0.001529 0.000681 17H 1py -0.021667 -0.024558 0.001101 0.017254 0.000717 0.000176 18H 1s 0.128784 0.161454 0.002053 -0.014077 0.002195 -0.000854 18H 2s 0.077187 0.090027 0.008945 0.022343 0.017441 -0.009245 18H 1pz -0.077648 -0.102816 -0.000958 -0.000907 -0.000137 -0.001345 18H 1px -0.050388 -0.058502 0.004890 0.000398 0.001572 0.001968 18H 1py -0.067853 -0.085810 0.000005 0.017730 0.000473 0.000131 19H 1s -0.030853 -0.039763 -0.001568 -0.011216 -0.001029 -0.001124 19H 2s -0.008076 -0.009943 0.002074 0.003812 0.002128 0.000617 19H 1pz -0.037220 -0.044356 0.000556 -0.004156 -0.000178 0.000086 19H 1px -0.007796 -0.006678 -0.000464 -0.002778 -0.001526 0.000373 19H 1py -0.005400 -0.006270 -0.000635 -0.006330 -0.000736 0.000765 20H 1s 0.028498 0.024983 -0.002674 0.004230 0.001603 -0.000805 20H 2s 0.018732 0.016467 -0.004748 0.000555 -0.001946 -0.000795 20H 1pz 0.006969 0.007816 -0.001227 -0.000941 -0.000370 -0.000497 20H 1px -0.002535 -0.003180 -0.000528 0.003483 -0.000595 0.000326 20H 1py -0.027354 -0.026979 0.001383 -0.000388 -0.000673 -0.000068 21H 1s -0.019763 -0.019818 -0.000022 0.006129 -0.001713 -0.001035 21H 2s -0.015416 -0.025723 -0.008014 0.014695 -0.002371 0.000329 21H 1pz -0.005141 -0.007344 -0.000031 -0.004781 -0.000590 -0.000293 21H 1px 0.015743 0.011313 -0.000974 -0.005785 0.001563 -0.001838 21H 1py -0.007493 -0.003792 0.000456 0.003578 -0.001361 0.000973 22H 1s 0.082423 0.134237 0.000785 0.055769 -0.003025 0.010462 22H 2s 0.015832 0.056039 0.004626 0.022929 -0.008196 0.014684 22H 1pz -0.078542 -0.110591 -0.002267 -0.042041 -0.004647 -0.000171 22H 1px -0.003140 -0.002296 -0.001718 0.019123 -0.002098 0.002065 22H 1py 0.045823 0.068440 -0.000485 0.016736 -0.000640 0.002988 23H 1s -0.134601 -0.189795 0.003437 0.122161 0.009252 -0.008097 23H 2s -0.054901 -0.054396 0.010652 0.093850 -0.000320 -0.004194 23H 1pz -0.098337 -0.139309 0.005251 0.067359 0.008979 -0.002659 23H 1px -0.005271 0.004698 0.003800 0.045516 0.002613 0.000822 23H 1py -0.110081 -0.154114 0.002359 0.064270 0.004809 -0.002051 24H 1s -0.079916 -0.077917 -0.009602 -0.542063 -0.037261 -0.005905 24H 2s -0.024665 -0.047534 -0.022608 -0.272407 -0.032367 -0.001154 24H 1pz 0.121808 0.141124 -0.006078 0.308910 0.010296 0.003721 24H 1px 0.097328 0.165400 -0.011782 -0.181880 -0.015965 0.006472 24H 1py 0.050542 0.054670 -0.002010 0.159562 0.007238 -0.000165 25H 1s 0.081553 0.101631 -0.006849 0.546644 0.042914 0.013528 25H 2s 0.017388 0.057729 -0.009218 0.282681 0.077829 -0.016957 25H 1pz -0.099772 -0.170296 0.002178 -0.303739 -0.012998 -0.004636 25H 1px 0.082309 0.144381 -0.020150 -0.214267 -0.019444 0.002536 25H 1py -0.054308 -0.093440 0.001627 -0.130790 -0.001590 -0.004338 26H 1s -0.091699 -0.069632 0.019590 0.550557 0.033644 -0.005597 26H 2s -0.008477 -0.059236 0.088152 0.280219 0.084061 0.047055 26H 1pz -0.133412 -0.137388 0.018000 0.313826 0.009525 0.011689 26H 1px -0.100029 -0.161723 -0.006427 -0.189173 -0.007393 -0.002443 26H 1py -0.063103 -0.050304 0.017137 0.162155 0.003103 0.005828 27H 1s 0.083809 0.095827 -0.014893 -0.547468 -0.040699 0.004951 27H 2s 0.047128 0.050663 -0.039364 -0.282310 -0.039640 -0.006483 27H 1pz 0.124640 0.155930 -0.004361 -0.303782 -0.016142 -0.000559 27H 1px -0.077741 -0.159712 -0.010854 -0.218340 -0.009759 -0.007077 27H 1py 0.066366 0.088910 0.000840 -0.131577 -0.002907 0.002347 28H 1s 0.117135 -0.242905 0.089939 -0.141789 -0.095722 -0.023916 28H 2s 0.261799 -0.210571 -0.014429 -0.110824 -0.134022 -0.010612 28H 1pz -0.100725 0.216897 0.027234 0.076525 0.107421 -0.019141 28H 1px -0.047207 -0.017830 -0.041743 0.041002 0.008538 -0.030291 28H 1py 0.018328 0.119432 -0.059156 0.061594 0.044629 -0.069150 29H 1s 0.023095 0.089438 -0.006533 0.006150 0.051558 -0.019361 29H 2s 0.030050 0.047966 0.038642 -0.041644 0.029912 -0.015465 29H 1pz -0.005386 0.077105 0.021853 -0.002679 0.004038 0.002160 29H 1px 0.018359 0.028540 0.016964 0.004706 -0.001419 0.009763 29H 1py -0.002918 0.058336 0.013614 0.018071 0.030091 0.011329 30H 1s -0.039713 0.059792 -0.008871 -0.016339 0.028743 0.010222 30H 2s 0.009882 0.008754 -0.018634 -0.004882 0.063078 -0.015865 30H 1pz -0.012061 0.005996 -0.009917 0.009790 -0.017519 -0.001695 30H 1px 0.065876 -0.063554 -0.026943 0.016534 -0.026371 -0.021071 30H 1py -0.020778 -0.005760 0.003377 -0.022960 0.005359 -0.004843 31H 1s 0.063712 -0.137325 0.010634 0.007291 -0.049229 -0.016924 31H 2s -0.033425 -0.020672 0.029128 0.009488 -0.014426 0.001475 31H 1pz -0.046231 0.106190 -0.012369 0.003988 0.048529 0.015791 31H 1px 0.021067 -0.047340 -0.009795 0.011965 -0.026423 -0.011038 31H 1py 0.049756 -0.051648 0.011784 0.012600 -0.022724 0.016093 32H 1s -0.498699 0.312493 0.668940 -0.028103 0.166878 -1.353332 32H 2s 0.088314 -0.039380 0.092551 -0.013117 0.155120 -0.311205 32H 1pz -0.202333 0.127183 0.491293 -0.010417 0.029181 -0.857699 32H 1px 0.094362 -0.053758 -0.163591 0.003697 -0.032444 0.313834 32H 1py 0.182807 -0.124430 -0.064813 0.013835 -0.143297 0.295573 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.049250 1 C : -0.111376 2 C : 0.034657 3 C : 0.128695 4 C : -0.006869 5 C : -0.013095 6 C : -0.006555 7 C : -0.006829 8 C : -0.007507 9 C : -0.003669 10 C : 0.011441 11 C : 0.075577 12 C : 0.126717 13 O : -0.221539 14 O : -0.174804 15 H : 0.001235 16 H : 0.002259 17 H : 0.006659 18 H : -0.006708 19 H : -0.002001 20 H : 0.004868 21 H : 0.020735 22 H : -0.005910 23 H : -0.017442 24 H : -0.030910 25 H : -0.031953 26 H : -0.011280 27 H : -0.031347 28 H : -0.001994 29 H : 0.026726 30 H : 0.013084 31 H : 0.011676 32 H : 0.178209 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 2.986330 s : 2.986330 pz : 0.986966 p : 2.935873 px : 0.965736 py : 0.983171 dz2 : 0.006192 d : 0.028547 dxz : 0.005692 dyz : 0.004190 dx2y2 : 0.006476 dxy : 0.005998 1 C s : 3.096951 s : 3.096951 pz : 1.012153 p : 2.969820 px : 0.979148 py : 0.978519 dz2 : 0.008834 d : 0.044605 dxz : 0.008041 dyz : 0.009862 dx2y2 : 0.010078 dxy : 0.007790 2 C s : 2.988815 s : 2.988815 pz : 0.967095 p : 2.948103 px : 1.001437 py : 0.979570 dz2 : 0.007453 d : 0.028425 dxz : 0.004441 dyz : 0.006224 dx2y2 : 0.007477 dxy : 0.002830 3 C s : 2.957844 s : 2.957844 pz : 0.950702 p : 2.878491 px : 0.945125 py : 0.982663 dz2 : 0.006222 d : 0.034970 dxz : 0.005401 dyz : 0.007165 dx2y2 : 0.009038 dxy : 0.007144 4 C s : 3.068912 s : 3.068912 pz : 0.974316 p : 2.895648 px : 0.968395 py : 0.952937 dz2 : 0.009428 d : 0.042309 dxz : 0.012728 dyz : 0.005720 dx2y2 : 0.007227 dxy : 0.007207 5 C s : 3.222212 s : 3.222212 pz : 0.891179 p : 2.756683 px : 0.901444 py : 0.964060 dz2 : 0.006879 d : 0.034200 dxz : 0.010763 dyz : 0.003998 dx2y2 : 0.005844 dxy : 0.006716 6 C s : 3.220491 s : 3.220491 pz : 0.884951 p : 2.751445 px : 0.887599 py : 0.978895 dz2 : 0.006871 d : 0.034620 dxz : 0.011172 dyz : 0.003902 dx2y2 : 0.005927 dxy : 0.006747 7 C s : 3.056064 s : 3.056064 pz : 0.990022 p : 2.909053 px : 0.937234 py : 0.981797 dz2 : 0.009717 d : 0.041712 dxz : 0.011779 dyz : 0.005874 dx2y2 : 0.007501 dxy : 0.006841 8 C s : 3.230565 s : 3.230565 pz : 0.897832 p : 2.742776 px : 0.887601 py : 0.957343 dz2 : 0.006791 d : 0.034166 dxz : 0.010824 dyz : 0.003971 dx2y2 : 0.005718 dxy : 0.006862 9 C s : 3.220688 s : 3.220688 pz : 0.888686 p : 2.748599 px : 0.883779 py : 0.976134 dz2 : 0.006878 d : 0.034383 dxz : 0.011084 dyz : 0.003882 dx2y2 : 0.005932 dxy : 0.006607 10 C s : 3.032304 s : 3.032304 pz : 0.939041 p : 2.915345 px : 0.985037 py : 0.991267 dz2 : 0.006761 d : 0.040911 dxz : 0.006779 dyz : 0.009697 dx2y2 : 0.009370 dxy : 0.008304 11 C s : 2.975470 s : 2.975470 pz : 1.000795 p : 2.920722 px : 0.976542 py : 0.943385 dz2 : 0.005660 d : 0.028231 dxz : 0.003031 dyz : 0.007384 dx2y2 : 0.008374 dxy : 0.003783 12 C s : 3.071680 s : 3.071680 pz : 1.004932 p : 2.668466 px : 0.826613 py : 0.836922 dz2 : 0.035840 d : 0.133136 dxz : 0.018310 dyz : 0.032995 dx2y2 : 0.024770 dxy : 0.021221 13 O s : 3.731454 s : 3.731454 pz : 1.409547 p : 4.471613 px : 1.428834 py : 1.633231 dz2 : 0.005540 d : 0.018472 dxz : 0.004193 dyz : 0.005625 dx2y2 : 0.001326 dxy : 0.001789 14 O s : 3.679575 s : 3.679575 pz : 1.443893 p : 4.481505 px : 1.709062 py : 1.328550 dz2 : 0.004144 d : 0.013725 dxz : 0.001601 dyz : 0.002616 dx2y2 : 0.003266 dxy : 0.002098 15 H s : 0.975667 s : 0.975667 pz : 0.008809 p : 0.023097 px : 0.006225 py : 0.008064 16 H s : 0.974760 s : 0.974760 pz : 0.012445 p : 0.022981 px : 0.004654 py : 0.005882 17 H s : 0.970428 s : 0.970428 pz : 0.005188 p : 0.022913 px : 0.005085 py : 0.012640 18 H s : 0.985756 s : 0.985756 pz : 0.008194 p : 0.020952 px : 0.005568 py : 0.007190 19 H s : 0.979035 s : 0.979035 pz : 0.009030 p : 0.022967 px : 0.006441 py : 0.007495 20 H s : 0.972172 s : 0.972172 pz : 0.004316 p : 0.022960 px : 0.005873 py : 0.012770 21 H s : 0.955946 s : 0.955946 pz : 0.004267 p : 0.023319 px : 0.014005 py : 0.005047 22 H s : 0.983396 s : 0.983396 pz : 0.011890 p : 0.022514 px : 0.005242 py : 0.005382 23 H s : 0.995228 s : 0.995228 pz : 0.009015 p : 0.022213 px : 0.005453 py : 0.007746 24 H s : 1.008203 s : 1.008203 pz : 0.010660 p : 0.022706 px : 0.005598 py : 0.006448 25 H s : 1.009190 s : 1.009190 pz : 0.010485 p : 0.022763 px : 0.006487 py : 0.005791 26 H s : 0.988178 s : 0.988178 pz : 0.010914 p : 0.023102 px : 0.005839 py : 0.006349 27 H s : 1.008628 s : 1.008628 pz : 0.010452 p : 0.022719 px : 0.006502 py : 0.005765 28 H s : 0.980567 s : 0.980567 pz : 0.009753 p : 0.021426 px : 0.005044 py : 0.006630 29 H s : 0.949879 s : 0.949879 pz : 0.011015 p : 0.023395 px : 0.005695 py : 0.006685 30 H s : 0.963889 s : 0.963889 pz : 0.005171 p : 0.023027 px : 0.013858 py : 0.003999 31 H s : 0.965291 s : 0.965291 pz : 0.011205 p : 0.023033 px : 0.006264 py : 0.005564 32 H s : 0.756045 s : 0.756045 pz : 0.031738 p : 0.065745 px : 0.018095 py : 0.015912 ------------------------ MULLIKEN OVERLAP CHARGES ------------------------ B( 0-C , 1-C ) : 0.8412 B( 0-C , 2-C ) : -0.1033 B( 0-C , 3-C ) : -0.0934 B( 0-C , 15-H ) : 0.7616 B( 0-C , 16-H ) : 0.7431 B( 0-C , 17-H ) : 0.7488 B( 1-C , 2-C ) : 0.8262 B( 1-C , 3-C ) : 0.8206 B( 1-C , 4-C ) : -0.0988 B( 1-C , 18-H ) : 0.7026 B( 1-C , 19-H ) : -0.0558 B( 2-C , 3-C ) : -0.1203 B( 2-C , 18-H ) : -0.0677 B( 2-C , 19-H ) : 0.7582 B( 2-C , 20-H ) : 0.7414 B( 2-C , 21-H ) : 0.7589 B( 3-C , 4-C ) : 0.7528 B( 3-C , 5-C ) : -0.1786 B( 3-C , 9-C ) : -0.1623 B( 3-C , 18-H ) : -0.0567 B( 3-C , 22-H ) : 0.6707 B( 3-C , 23-H ) : 0.6877 B( 4-C , 5-C ) : 0.4883 B( 4-C , 6-C ) : 0.2218 B( 4-C , 7-C ) : -0.3514 B( 4-C , 8-C ) : 0.2132 B( 4-C , 9-C ) : 0.5120 B( 4-C , 24-H ) : -0.1645 B( 4-C , 27-H ) : -0.1616 B( 5-C , 6-C ) : 0.5598 B( 5-C , 7-C ) : 0.2052 B( 5-C , 8-C ) : -0.2557 B( 5-C , 9-C ) : 0.1146 B( 5-C , 24-H ) : 0.8741 B( 5-C , 25-H ) : -0.1438 B( 6-C , 7-C ) : 0.5525 B( 6-C , 8-C ) : 0.0998 B( 6-C , 9-C ) : -0.2692 B( 6-C , 10-C ) : -0.1416 B( 6-C , 24-H ) : -0.1422 B( 6-C , 25-H ) : 0.8791 B( 7-C , 8-C ) : 0.3851 B( 7-C , 9-C ) : 0.2003 B( 7-C , 10-C ) : 0.7184 B( 7-C , 11-C ) : -0.0765 B( 7-C , 25-H ) : -0.1601 B( 7-C , 26-H ) : -0.1645 B( 8-C , 9-C ) : 0.5298 B( 8-C , 10-C ) : -0.2192 B( 8-C , 26-H ) : 0.8785 B( 8-C , 27-H ) : -0.1460 B( 9-C , 26-H ) : -0.1304 B( 9-C , 27-H ) : 0.8817 B( 10-C , 11-C ) : 0.7381 B( 10-C , 12-C ) : 0.3977 B( 10-C , 13-O ) : -0.2173 B( 10-C , 14-O ) : -0.2580 B( 10-C , 28-H ) : 0.6077 B( 11-C , 12-C ) : -0.0546 B( 11-C , 29-H ) : 0.7613 B( 11-C , 30-H ) : 0.7541 B( 11-C , 31-H ) : 0.7501 B( 12-C , 13-O ) : 1.3823 B( 12-C , 14-O ) : 0.8328 B( 13-O , 14-O ) : -0.1612 B( 14-O , 32-H ) : 0.6017 B( 15-H , 16-H ) : -0.0506 B( 15-H , 17-H ) : -0.0522 B( 19-H , 20-H ) : -0.0510 B( 22-H , 23-H ) : -0.0631 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.049317 1 C : -0.032036 2 C : -0.051312 3 C : -0.018873 4 C : -0.019644 5 C : -0.025268 6 C : -0.024422 7 C : -0.019500 8 C : -0.022249 9 C : -0.024959 10 C : -0.048456 11 C : -0.034856 12 C : 0.089718 13 O : -0.184403 14 O : -0.038267 15 H : 0.019871 16 H : 0.019828 17 H : 0.021888 18 H : 0.018458 19 H : 0.018428 20 H : 0.021617 21 H : 0.024356 22 H : 0.026456 23 H : 0.021564 24 H : 0.023473 25 H : 0.024407 26 H : 0.028844 27 H : 0.024173 28 H : 0.034264 29 H : 0.029244 30 H : 0.025994 31 H : 0.026401 32 H : 0.094577 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.845842 s : 2.845842 pz : 1.056023 p : 3.131553 px : 1.017625 py : 1.057905 dz2 : 0.016263 d : 0.071922 dxz : 0.013215 dyz : 0.010623 dx2y2 : 0.017845 dxy : 0.013975 1 C s : 2.848031 s : 2.848031 pz : 1.038409 p : 3.080244 px : 1.022831 py : 1.019003 dz2 : 0.021936 d : 0.103761 dxz : 0.017023 dyz : 0.022390 dx2y2 : 0.025068 dxy : 0.017344 2 C s : 2.844157 s : 2.844157 pz : 1.023952 p : 3.135495 px : 1.059733 py : 1.051810 dz2 : 0.018755 d : 0.071660 dxz : 0.010949 dyz : 0.015822 dx2y2 : 0.019088 dxy : 0.007045 3 C s : 2.840369 s : 2.840369 pz : 1.051269 p : 3.090406 px : 1.008064 py : 1.031073 dz2 : 0.016547 d : 0.088098 dxz : 0.013394 dyz : 0.017255 dx2y2 : 0.023735 dxy : 0.017168 4 C s : 2.858571 s : 2.858571 pz : 1.053236 p : 3.055287 px : 1.035297 py : 0.966753 dz2 : 0.024652 d : 0.105786 dxz : 0.032976 dyz : 0.014512 dx2y2 : 0.017610 dxy : 0.016036 5 C s : 2.862047 s : 2.862047 pz : 1.029001 p : 3.073601 px : 1.054045 py : 0.990555 dz2 : 0.018185 d : 0.089620 dxz : 0.029918 dyz : 0.009280 dx2y2 : 0.016531 dxy : 0.015707 6 C s : 2.862585 s : 2.862585 pz : 1.025459 p : 3.071269 px : 1.054713 py : 0.991096 dz2 : 0.018097 d : 0.090569 dxz : 0.030736 dyz : 0.009276 dx2y2 : 0.016367 dxy : 0.016092 7 C s : 2.856808 s : 2.856808 pz : 1.061183 p : 3.057033 px : 1.007767 py : 0.988083 dz2 : 0.025356 d : 0.105659 dxz : 0.031876 dyz : 0.014773 dx2y2 : 0.018348 dxy : 0.015305 8 C s : 2.861642 s : 2.861642 pz : 1.030881 p : 3.071128 px : 1.055721 py : 0.984526 dz2 : 0.017890 d : 0.089480 dxz : 0.030039 dyz : 0.009262 dx2y2 : 0.016265 dxy : 0.016023 9 C s : 2.863177 s : 2.863177 pz : 1.025960 p : 3.071622 px : 1.053323 py : 0.992339 dz2 : 0.018113 d : 0.090160 dxz : 0.030600 dyz : 0.009221 dx2y2 : 0.016413 dxy : 0.015813 10 C s : 2.847936 s : 2.847936 pz : 1.026629 p : 3.099511 px : 1.027849 py : 1.045033 dz2 : 0.018921 d : 0.101009 dxz : 0.016610 dyz : 0.023400 dx2y2 : 0.024117 dxy : 0.017961 11 C s : 2.842049 s : 2.842049 pz : 1.065783 p : 3.121683 px : 1.053865 py : 1.002035 dz2 : 0.014692 d : 0.071124 dxz : 0.007550 dyz : 0.017387 dx2y2 : 0.021967 dxy : 0.009528 12 C s : 2.853242 s : 2.853242 pz : 1.038456 p : 2.767057 px : 0.814664 py : 0.913937 dz2 : 0.079935 d : 0.289983 dxz : 0.036302 dyz : 0.076510 dx2y2 : 0.055174 dxy : 0.042062 13 O s : 3.544742 s : 3.544742 pz : 1.509029 p : 4.607979 px : 1.429390 py : 1.669559 dz2 : 0.009866 d : 0.031682 dxz : 0.005859 dyz : 0.011301 dx2y2 : 0.002251 dxy : 0.002405 14 O s : 3.432398 s : 3.432398 pz : 1.511965 p : 4.578637 px : 1.679763 py : 1.386909 dz2 : 0.008219 d : 0.027233 dxz : 0.002721 dyz : 0.005305 dx2y2 : 0.007461 dxy : 0.003526 15 H s : 0.916430 s : 0.916430 pz : 0.023618 p : 0.063699 px : 0.018756 py : 0.021324 16 H s : 0.916474 s : 0.916474 pz : 0.034853 p : 0.063698 px : 0.014370 py : 0.014476 17 H s : 0.914232 s : 0.914232 pz : 0.012417 p : 0.063880 px : 0.015894 py : 0.035569 18 H s : 0.916975 s : 0.916975 pz : 0.024852 p : 0.064567 px : 0.017358 py : 0.022358 19 H s : 0.917949 s : 0.917949 pz : 0.026854 p : 0.063624 px : 0.016614 py : 0.020156 20 H s : 0.914537 s : 0.914537 pz : 0.012886 p : 0.063846 px : 0.014897 py : 0.036062 21 H s : 0.910317 s : 0.910317 pz : 0.012979 p : 0.065327 px : 0.040139 py : 0.012209 22 H s : 0.908783 s : 0.908783 pz : 0.033628 p : 0.064762 px : 0.015461 py : 0.015673 23 H s : 0.914109 s : 0.914109 pz : 0.024804 p : 0.064326 px : 0.016215 py : 0.023307 24 H s : 0.909789 s : 0.909789 pz : 0.030929 p : 0.066738 px : 0.016809 py : 0.019001 25 H s : 0.908944 s : 0.908944 pz : 0.030235 p : 0.066649 px : 0.019206 py : 0.017208 26 H s : 0.902386 s : 0.902386 pz : 0.031827 p : 0.068770 px : 0.017946 py : 0.018996 27 H s : 0.909097 s : 0.909097 pz : 0.030314 p : 0.066730 px : 0.019172 py : 0.017244 28 H s : 0.898261 s : 0.898261 pz : 0.030457 p : 0.067474 px : 0.016110 py : 0.020907 29 H s : 0.905109 s : 0.905109 pz : 0.030750 p : 0.065646 px : 0.014299 py : 0.020597 30 H s : 0.910006 s : 0.910006 pz : 0.011981 p : 0.064000 px : 0.039775 py : 0.012244 31 H s : 0.909345 s : 0.909345 pz : 0.031190 p : 0.064254 px : 0.016214 py : 0.016851 32 H s : 0.733375 s : 0.733375 pz : 0.086285 p : 0.172048 px : 0.048905 py : 0.036859 --------------------------------- LOEWDIN BOND ORDERS (THRESH 0.050000) --------------------------------- B( 0-C , 1-C ) : 1.0393 B( 0-C , 2-C ) : 0.0501 B( 0-C , 3-C ) : 0.0516 B( 0-C , 15-H ) : 0.9593 B( 0-C , 16-H ) : 0.9588 B( 0-C , 17-H ) : 0.9580 B( 1-C , 2-C ) : 1.0414 B( 1-C , 3-C ) : 1.0016 B( 1-C , 18-H ) : 0.9149 B( 2-C , 19-H ) : 0.9594 B( 2-C , 20-H ) : 0.9584 B( 2-C , 21-H ) : 0.9568 B( 3-C , 4-C ) : 1.0272 B( 3-C , 5-C ) : 0.0676 B( 3-C , 9-C ) : 0.0704 B( 3-C , 22-H ) : 0.9240 B( 3-C , 23-H ) : 0.9284 B( 4-C , 5-C ) : 1.4151 B( 4-C , 6-C ) : 0.0818 B( 4-C , 7-C ) : 0.1036 B( 4-C , 8-C ) : 0.0822 B( 4-C , 9-C ) : 1.4174 B( 4-C , 24-H ) : 0.0548 B( 4-C , 27-H ) : 0.0549 B( 5-C , 6-C ) : 1.4742 B( 5-C , 7-C ) : 0.0827 B( 5-C , 8-C ) : 0.1116 B( 5-C , 9-C ) : 0.0811 B( 5-C , 24-H ) : 0.9295 B( 5-C , 25-H ) : 0.0577 B( 6-C , 7-C ) : 1.4181 B( 6-C , 8-C ) : 0.0806 B( 6-C , 9-C ) : 0.1089 B( 6-C , 10-C ) : 0.0696 B( 6-C , 24-H ) : 0.0580 B( 6-C , 25-H ) : 0.9283 B( 7-C , 8-C ) : 1.4144 B( 7-C , 9-C ) : 0.0824 B( 7-C , 10-C ) : 0.9890 B( 7-C , 11-C ) : 0.0509 B( 7-C , 12-C ) : 0.0654 B( 7-C , 25-H ) : 0.0547 B( 7-C , 26-H ) : 0.0558 B( 8-C , 9-C ) : 1.4717 B( 8-C , 10-C ) : 0.0633 B( 8-C , 26-H ) : 0.9258 B( 8-C , 27-H ) : 0.0577 B( 9-C , 26-H ) : 0.0578 B( 9-C , 27-H ) : 0.9290 B( 10-C , 11-C ) : 1.0250 B( 10-C , 12-C ) : 0.9897 B( 10-C , 13-O ) : 0.0844 B( 10-C , 14-O ) : 0.0644 B( 10-C , 28-H ) : 0.9043 B( 11-C , 12-C ) : 0.0561 B( 11-C , 29-H ) : 0.9568 B( 11-C , 30-H ) : 0.9573 B( 11-C , 31-H ) : 0.9569 B( 12-C , 13-O ) : 2.2319 B( 12-C , 14-O ) : 1.3850 B( 12-C , 32-H ) : 0.0768 B( 13-O , 14-O ) : 0.1862 B( 14-O , 32-H ) : 1.0774 ------------------------------------------ LOEWDIN REDUCED ORBITAL POPULATIONS PER MO ------------------------------------------- THRESHOLD FOR PRINTING IS 0.1% 0 1 2 3 4 5 -19.17935 -19.12166 -10.31285 -10.20651 -10.19679 -10.19128 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 3 C px 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 99.3 5 C s 0.0 0.0 0.0 0.0 0.0 0.2 7 C s 0.0 0.0 0.0 0.0 99.4 0.0 7 C px 0.0 0.0 0.0 0.1 0.0 0.0 9 C s 0.0 0.0 0.0 0.0 0.0 0.1 10 C s 0.0 0.0 0.0 99.5 0.0 0.0 10 C px 0.0 0.0 0.0 0.0 0.1 0.0 12 C s 0.0 0.0 99.4 0.0 0.0 0.0 13 O s 0.0 99.9 0.0 0.0 0.0 0.0 13 O pz 0.0 0.0 0.2 0.0 0.0 0.0 14 O s 99.9 0.0 0.0 0.0 0.0 0.0 14 O py 0.0 0.0 0.1 0.0 0.0 0.0 6 7 8 9 10 11 -10.18878 -10.18860 -10.18630 -10.18594 -10.18557 -10.18430 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C px 0.1 0.0 0.0 0.0 0.0 0.0 1 C s 99.5 0.0 0.0 0.0 0.0 0.0 3 C s 0.0 0.0 0.0 0.0 0.0 99.5 4 C s 0.0 0.0 0.1 0.1 0.1 0.0 4 C px 0.0 0.0 0.0 0.0 0.0 0.1 5 C s 0.0 0.6 98.4 0.3 0.0 0.0 5 C px 0.0 0.1 0.0 0.0 0.0 0.0 6 C s 0.0 98.8 0.6 0.0 0.0 0.0 6 C px 0.0 0.0 0.1 0.0 0.0 0.0 8 C s 0.0 0.0 0.3 64.0 35.2 0.0 9 C s 0.0 0.0 0.0 35.1 64.3 0.0 12 13 14 15 16 17 -10.18239 -10.17582 -10.17222 -1.09496 -1.00204 -0.85396 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 99.5 0.0 0.0 0.0 0.1 1 C s 0.0 0.0 0.0 0.0 0.0 0.8 1 C px 0.0 0.1 0.0 0.0 0.0 0.1 1 C py 0.0 0.0 0.0 0.0 0.0 0.2 2 C s 0.0 0.0 99.5 0.0 0.0 0.2 3 C s 0.0 0.0 0.0 0.0 0.0 2.6 3 C px 0.0 0.0 0.0 0.0 0.0 1.0 4 C s 0.0 0.0 0.0 0.0 0.0 11.2 4 C px 0.0 0.0 0.0 0.0 0.0 1.0 5 C s 0.0 0.0 0.0 0.0 0.0 9.6 5 C pz 0.0 0.0 0.0 0.0 0.0 1.4 5 C px 0.0 0.0 0.0 0.0 0.0 0.4 5 C py 0.0 0.0 0.0 0.0 0.0 0.4 6 C s 0.0 0.0 0.0 0.0 0.0 10.5 6 C pz 0.0 0.0 0.0 0.0 0.0 1.7 6 C px 0.0 0.0 0.0 0.0 0.0 0.3 6 C py 0.0 0.0 0.0 0.0 0.0 0.3 7 C s 0.0 0.0 0.0 0.1 0.0 14.1 7 C px 0.0 0.0 0.0 0.1 0.0 0.7 8 C s 0.0 0.0 0.0 0.0 0.0 10.3 8 C pz 0.0 0.0 0.0 0.0 0.0 1.7 8 C px 0.0 0.0 0.0 0.0 0.0 0.2 8 C 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 9.4 9 C pz 0.0 0.0 0.0 0.0 0.0 1.4 9 C px 0.0 0.0 0.0 0.0 0.0 0.5 9 C py 0.0 0.0 0.0 0.0 0.0 0.3 10 C s 0.0 0.0 0.0 1.0 0.1 4.4 10 C pz 0.0 0.0 0.0 1.3 0.3 0.0 10 C px 0.0 0.0 0.0 0.2 0.0 1.2 10 C py 0.1 0.0 0.0 0.4 0.1 0.0 11 C s 99.5 0.0 0.0 0.1 0.0 0.9 11 C px 0.0 0.0 0.0 0.0 0.0 0.1 11 C py 0.0 0.0 0.0 0.1 0.0 0.4 12 C s 0.0 0.0 0.0 20.6 3.0 0.2 12 C pz 0.0 0.0 0.0 2.1 9.4 0.9 12 C px 0.0 0.0 0.0 0.6 0.1 0.3 12 C py 0.0 0.0 0.0 2.4 16.0 0.1 12 C dz2 0.0 0.0 0.0 0.0 1.1 0.0 12 C dxz 0.0 0.0 0.0 0.1 0.1 0.0 12 C dyz 0.0 0.0 0.0 0.3 0.6 0.0 12 C dx2y2 0.0 0.0 0.0 0.7 0.1 0.0 12 C dxy 0.0 0.0 0.0 0.0 0.1 0.0 13 O s 0.0 0.0 0.0 16.0 37.8 0.2 13 O pz 0.0 0.0 0.0 2.1 2.7 0.0 13 O px 0.0 0.0 0.0 0.1 0.2 0.0 13 O py 0.0 0.0 0.0 1.3 0.6 0.0 14 O s 0.0 0.0 0.0 36.4 21.3 0.1 14 O pz 0.0 0.0 0.0 0.9 0.2 0.0 14 O py 0.0 0.0 0.0 2.4 0.2 0.0 18 H s 0.0 0.0 0.0 0.0 0.0 0.2 22 H s 0.0 0.0 0.0 0.0 0.0 0.5 23 H s 0.0 0.0 0.0 0.0 0.0 0.5 24 H s 0.0 0.0 0.0 0.0 0.0 1.3 25 H s 0.0 0.0 0.0 0.0 0.0 1.5 26 H s 0.0 0.0 0.0 0.0 0.0 1.5 27 H s 0.0 0.0 0.0 0.0 0.0 1.3 28 H s 0.0 0.0 0.0 0.2 0.0 0.9 29 H s 0.1 0.0 0.0 0.0 0.0 0.2 30 H s 0.1 0.0 0.0 0.0 0.0 0.1 31 H s 0.1 0.0 0.0 0.0 0.0 0.2 32 H s 0.0 0.0 0.0 8.2 4.1 0.0 32 H pz 0.0 0.0 0.0 1.5 1.0 0.0 32 H px 0.0 0.0 0.0 0.2 0.1 0.0 32 H py 0.0 0.0 0.0 0.4 0.2 0.0 18 19 20 21 22 23 -0.80969 -0.78553 -0.73495 -0.73243 -0.67313 -0.67118 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 3.5 6.1 0.6 3.9 0.5 18.7 0 C pz 0.0 0.1 0.0 0.0 0.2 0.1 0 C px 1.3 1.5 0.0 0.2 0.0 0.4 0 C py 0.0 0.0 0.0 0.0 0.2 0.0 1 C s 11.2 12.8 0.3 2.2 0.0 0.0 1 C pz 0.0 0.2 0.0 0.4 3.6 3.5 1 C px 0.0 0.3 0.1 1.2 0.2 7.8 1 C py 0.6 0.0 0.2 1.2 3.7 0.0 1 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 1 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 2 C s 3.6 5.4 0.3 2.8 12.4 12.3 2 C pz 1.0 1.2 0.0 0.2 0.1 0.1 2 C px 0.1 0.2 0.0 0.1 0.0 0.3 2 C py 0.2 0.2 0.0 0.0 0.1 0.0 3 C s 10.5 2.6 0.5 3.7 7.6 0.8 3 C pz 0.0 0.1 0.1 0.1 0.2 0.2 3 C px 0.2 1.2 0.3 2.3 0.2 0.2 3 C py 0.8 1.6 0.3 0.6 0.2 0.0 4 C s 7.3 1.7 1.3 8.7 0.0 0.0 4 C pz 0.0 0.0 6.2 1.0 0.0 0.0 4 C px 1.0 2.6 0.2 0.8 4.3 1.0 4 C py 0.1 0.1 1.5 0.2 0.0 0.0 4 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 5 C s 1.3 3.0 9.8 4.3 1.5 0.4 5 C pz 0.5 0.3 0.7 0.3 0.0 0.0 5 C px 1.3 0.1 4.2 2.1 0.1 0.0 5 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 6 C s 0.7 0.9 17.8 0.4 0.0 0.0 6 C pz 0.4 0.0 0.1 1.0 0.3 0.1 6 C px 1.3 1.4 0.9 1.5 1.7 0.5 6 C py 0.2 0.0 0.0 0.3 0.1 0.0 6 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 7 C s 6.3 0.5 0.8 5.2 2.5 0.7 7 C pz 0.0 0.0 6.8 0.8 0.0 0.0 7 C px 1.4 4.6 0.2 3.0 0.3 0.2 7 C py 0.0 0.1 1.8 0.0 0.1 0.1 7 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 8 C s 0.8 0.7 7.9 10.2 0.0 0.0 8 C pz 0.4 0.0 0.6 0.4 0.2 0.1 8 C px 1.4 1.4 2.6 0.1 1.5 0.4 8 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 9 C s 1.2 2.9 14.3 0.3 1.1 0.3 9 C pz 0.5 0.3 0.1 1.0 0.0 0.0 9 C px 1.1 0.1 0.4 5.4 0.0 0.1 9 C py 0.2 0.1 0.0 0.4 0.0 0.0 9 C dx2y2 0.0 0.0 0.1 0.1 0.0 0.0 10 C s 10.4 11.2 0.3 3.2 0.2 0.1 10 C pz 0.0 0.1 0.2 0.0 0.4 0.2 10 C px 0.3 0.1 0.3 2.5 1.3 0.3 10 C py 0.1 0.2 0.2 0.5 5.0 2.5 10 C dx2y2 0.0 0.0 0.0 0.1 0.1 0.0 11 C s 3.5 5.5 0.7 5.3 11.3 5.2 11 C px 0.1 0.1 0.0 0.0 0.1 0.0 11 C py 1.1 1.2 0.0 0.4 0.2 0.1 12 C s 0.8 1.2 0.1 0.7 0.9 0.7 12 C pz 2.9 3.7 0.2 1.6 0.6 0.5 12 C px 0.6 0.6 0.0 0.0 0.4 0.2 12 C py 0.3 0.4 0.0 0.2 0.1 0.1 13 O s 0.4 0.5 0.1 0.2 0.1 0.1 14 O s 0.1 0.2 0.0 0.0 0.2 0.1 14 O pz 0.2 0.3 0.0 0.3 0.7 0.5 14 O px 0.1 0.1 0.0 0.0 0.3 0.2 14 O py 0.2 0.4 0.0 0.3 1.5 1.1 15 H s 0.7 1.3 0.1 0.9 0.2 5.6 15 H pz 0.0 0.1 0.0 0.0 0.0 0.3 15 H px 0.0 0.0 0.0 0.0 0.0 0.1 15 H py 0.0 0.0 0.0 0.0 0.0 0.2 16 H s 0.7 1.2 0.1 0.8 0.3 6.5 16 H pz 0.1 0.1 0.0 0.1 0.0 0.6 17 H s 0.6 1.2 0.1 1.1 0.1 5.7 17 H py 0.0 0.1 0.0 0.1 0.0 0.5 18 H s 2.2 2.5 0.1 0.4 0.0 0.0 18 H pz 0.1 0.1 0.0 0.0 0.0 0.0 19 H s 0.7 1.1 0.1 0.7 3.6 3.6 19 H pz 0.0 0.1 0.0 0.0 0.2 0.2 19 H py 0.0 0.0 0.0 0.0 0.1 0.1 20 H s 0.6 1.1 0.1 0.8 4.1 3.4 20 H py 0.1 0.1 0.0 0.1 0.4 0.3 21 H s 0.8 1.0 0.0 0.5 3.8 4.4 21 H px 0.1 0.1 0.0 0.1 0.4 0.5 22 H s 2.1 0.6 0.1 1.0 2.9 0.1 22 H pz 0.2 0.0 0.0 0.1 0.3 0.0 23 H s 2.1 0.6 0.2 0.7 2.3 0.2 23 H pz 0.1 0.0 0.0 0.0 0.1 0.0 24 H s 0.3 0.4 2.3 1.2 0.3 0.1 24 H pz 0.0 0.0 0.1 0.1 0.0 0.0 25 H s 0.2 0.1 4.2 0.0 0.0 0.0 25 H pz 0.0 0.0 0.3 0.0 0.0 0.0 25 H px 0.0 0.0 0.1 0.0 0.0 0.0 26 H s 0.2 0.0 2.0 2.1 0.0 0.0 26 H pz 0.0 0.0 0.1 0.2 0.0 0.0 27 H s 0.3 0.4 3.6 0.0 0.2 0.0 27 H pz 0.0 0.0 0.2 0.0 0.0 0.0 27 H px 0.0 0.0 0.1 0.0 0.0 0.0 28 H s 2.1 2.4 0.0 0.9 0.1 0.1 28 H pz 0.1 0.2 0.0 0.1 0.0 0.0 29 H s 0.7 1.1 0.2 1.1 3.5 1.6 29 H pz 0.0 0.1 0.0 0.1 0.2 0.1 29 H py 0.0 0.0 0.0 0.0 0.1 0.0 30 H s 0.6 1.1 0.2 1.4 3.8 1.7 30 H px 0.1 0.1 0.0 0.2 0.4 0.2 31 H s 0.7 1.1 0.1 1.2 3.6 1.7 31 H pz 0.0 0.1 0.0 0.1 0.3 0.1 32 H s 0.2 0.3 0.0 0.2 0.9 0.6 24 25 26 27 28 29 -0.65947 -0.60471 -0.59360 -0.56418 -0.55081 -0.50740 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 3.7 0.5 1.2 0.9 1.5 0.0 0 C px 0.2 0.3 0.8 1.7 5.7 0.0 0 C py 0.1 0.0 0.1 0.0 0.3 0.5 0 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 1 C s 0.1 0.4 1.1 2.5 9.5 0.0 1 C pz 0.2 0.3 0.3 0.7 2.4 0.3 1 C px 1.6 0.3 0.3 0.3 1.1 0.2 1 C py 2.2 0.0 0.9 0.0 2.2 1.3 2 C s 0.5 0.1 0.5 0.7 2.4 0.0 2 C pz 0.0 0.1 0.4 1.3 6.7 0.1 2 C py 0.1 0.0 0.2 0.1 0.1 0.2 2 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 3 C s 7.0 0.0 1.3 0.1 2.5 0.3 3 C pz 0.0 1.0 0.1 0.0 0.0 0.6 3 C px 0.2 0.1 2.6 0.7 0.2 2.7 3 C py 0.0 0.7 0.2 1.5 7.0 0.1 4 C s 0.5 0.5 4.5 1.6 0.6 0.3 4 C pz 0.0 10.3 1.3 0.0 0.1 0.7 4 C px 4.6 0.0 0.3 0.1 3.2 1.5 4 C py 0.0 2.6 0.2 0.0 0.1 0.3 4 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 5 C s 1.8 5.7 0.3 1.4 0.5 0.3 5 C pz 0.1 0.4 1.9 2.9 3.5 1.7 5 C px 0.1 2.2 7.1 0.4 0.3 5.5 5 C py 0.0 0.2 0.2 0.8 0.4 0.6 6 C s 0.4 3.2 5.2 0.1 0.4 0.2 6 C pz 0.4 0.1 1.3 3.9 2.6 1.5 6 C px 1.7 6.3 0.1 0.8 0.4 3.6 6 C py 0.2 0.1 0.3 1.2 0.6 0.1 7 C s 3.0 0.1 1.9 2.4 0.5 0.4 7 C pz 0.1 11.2 1.1 0.0 0.3 0.7 7 C px 0.4 0.8 3.5 2.9 0.2 6.0 7 C py 0.2 2.2 0.5 0.0 0.1 0.1 7 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 8 C s 0.4 7.2 0.4 0.3 1.1 0.2 8 C pz 0.4 0.2 0.9 4.2 2.2 3.0 8 C px 1.7 3.7 3.3 2.2 0.1 0.1 8 C py 0.0 0.1 0.1 0.7 0.6 1.1 9 C s 1.7 5.2 1.3 1.9 0.0 0.3 9 C pz 0.1 0.1 2.4 3.4 2.3 2.7 9 C px 0.1 6.9 1.0 0.6 0.1 0.3 9 C py 0.0 0.1 0.7 0.8 0.8 0.6 10 C s 0.8 0.6 2.5 4.2 0.0 0.0 10 C pz 1.6 2.2 0.0 0.1 0.2 8.2 10 C px 1.9 0.1 3.0 0.6 0.1 6.6 10 C py 4.6 0.3 0.1 0.4 0.0 0.0 10 C dz2 0.1 0.0 0.0 0.0 0.0 0.1 11 C s 4.3 0.2 2.4 2.0 0.1 0.0 11 C pz 0.0 0.1 0.0 0.1 0.1 2.4 11 C px 0.0 0.0 0.6 0.0 0.0 1.3 11 C py 0.4 0.2 1.4 3.3 0.1 0.4 12 C s 5.7 0.3 1.3 0.4 0.0 1.1 12 C pz 5.0 0.1 0.1 0.7 0.1 3.9 12 C px 0.3 0.1 0.6 0.3 0.1 0.1 12 C py 0.4 0.1 2.5 4.8 0.3 8.0 13 O s 0.9 0.2 0.2 0.1 0.0 1.2 13 O pz 0.6 0.1 0.1 0.0 0.0 5.1 13 O px 0.0 0.1 0.1 0.0 0.0 0.1 13 O py 0.1 0.0 0.3 0.9 0.1 1.5 14 O s 0.5 0.0 0.1 0.1 0.0 0.2 14 O pz 4.4 0.2 2.8 1.3 0.0 0.0 14 O px 1.4 0.2 0.8 1.0 0.0 0.8 14 O py 9.7 1.0 10.7 10.9 0.4 5.2 14 O dz2 0.1 0.0 0.1 0.1 0.0 0.0 15 H s 1.2 0.3 0.6 0.9 2.7 0.0 15 H pz 0.1 0.0 0.0 0.0 0.1 0.0 16 H s 1.0 0.2 0.5 0.5 1.3 0.0 16 H pz 0.1 0.0 0.0 0.0 0.1 0.0 17 H s 1.5 0.3 0.9 0.7 1.1 0.2 17 H py 0.1 0.0 0.1 0.1 0.1 0.0 18 H s 0.0 0.4 0.3 2.0 9.0 0.6 18 H pz 0.0 0.0 0.0 0.1 0.4 0.0 18 H px 0.0 0.0 0.0 0.0 0.1 0.0 18 H py 0.0 0.0 0.0 0.1 0.3 0.0 19 H s 0.1 0.1 0.3 0.7 3.4 0.1 19 H py 0.0 0.0 0.0 0.0 0.1 0.0 20 H s 0.3 0.0 0.4 0.5 1.7 0.0 20 H py 0.0 0.0 0.0 0.0 0.1 0.0 21 H s 0.1 0.1 0.3 0.4 1.5 0.0 21 H px 0.0 0.0 0.0 0.0 0.1 0.0 22 H s 2.3 0.2 0.5 0.0 2.3 0.1 22 H pz 0.2 0.0 0.1 0.0 0.2 0.0 23 H s 2.2 0.2 1.0 0.1 4.0 1.3 23 H pz 0.1 0.0 0.0 0.0 0.2 0.0 24 H s 0.4 3.9 0.1 2.1 1.4 3.1 24 H pz 0.0 0.3 0.0 0.1 0.0 0.1 25 H s 0.1 2.6 3.0 1.0 1.1 1.1 25 H pz 0.0 0.2 0.1 0.0 0.0 0.0 25 H px 0.0 0.0 0.1 0.1 0.1 0.0 26 H s 0.1 4.4 0.1 1.0 2.2 1.7 26 H pz 0.0 0.3 0.0 0.0 0.1 0.1 27 H s 0.4 3.3 1.3 2.2 0.5 1.8 27 H pz 0.0 0.3 0.0 0.1 0.0 0.0 27 H px 0.0 0.0 0.1 0.1 0.0 0.0 28 H s 0.5 1.3 0.4 2.8 0.0 0.8 28 H pz 0.1 0.0 0.0 0.1 0.0 0.0 28 H px 0.0 0.0 0.0 0.0 0.0 0.1 29 H s 1.6 0.3 1.0 1.4 0.0 0.0 29 H pz 0.1 0.0 0.1 0.1 0.0 0.0 30 H s 1.2 0.1 1.8 1.1 0.0 0.2 30 H px 0.1 0.0 0.2 0.1 0.0 0.0 31 H s 1.9 0.0 1.1 1.7 0.1 1.5 31 H pz 0.1 0.0 0.1 0.1 0.0 0.1 32 H s 5.0 0.4 4.1 3.5 0.1 0.9 32 H pz 0.4 0.0 0.3 0.3 0.0 0.1 30 31 32 33 34 35 -0.49522 -0.47534 -0.46995 -0.45271 -0.44457 -0.43869 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.1 0.0 0.0 0.0 0 C pz 0.0 0.0 2.6 2.1 2.6 1.7 0 C px 0.0 0.0 1.1 0.3 0.0 0.3 0 C py 0.3 0.1 2.6 0.6 1.8 1.2 1 C s 0.2 0.0 0.4 0.1 0.1 0.0 1 C pz 0.0 0.0 3.9 2.9 2.9 1.7 1 C px 0.1 0.1 1.8 0.2 0.0 0.1 1 C py 0.7 0.2 4.2 0.1 3.1 1.9 2 C s 0.1 0.0 0.1 0.2 0.0 0.0 2 C pz 0.7 0.1 0.0 2.0 0.0 0.0 2 C px 0.0 0.0 1.5 0.2 0.4 0.0 2 C py 0.0 0.0 4.1 1.4 4.3 4.3 3 C s 0.3 0.0 0.0 0.0 0.0 0.2 3 C pz 1.6 0.1 6.5 7.2 0.7 0.8 3 C px 1.5 0.6 6.1 4.9 0.2 0.3 3 C py 0.0 0.0 0.0 0.0 2.3 2.3 4 C s 0.3 0.1 0.7 1.3 1.2 0.3 4 C pz 3.5 0.2 1.2 1.9 1.7 1.1 4 C px 0.7 0.2 3.5 1.9 0.5 0.7 4 C py 0.3 0.0 0.3 0.0 2.0 2.0 5 C s 0.0 0.1 1.4 0.2 0.3 0.4 5 C pz 1.3 0.0 0.4 0.1 6.1 1.3 5 C px 0.8 0.0 1.5 0.6 1.2 7.5 5 C py 0.4 0.0 0.0 0.1 0.5 1.3 5 C dxz 0.0 0.0 0.0 0.0 0.2 0.1 6 C s 0.5 0.1 1.0 0.2 0.3 0.3 6 C pz 2.1 0.1 0.1 2.6 0.2 4.2 6 C px 0.1 0.0 6.5 0.0 4.4 2.8 6 C py 0.7 0.1 0.0 0.5 0.3 0.8 6 C dxz 0.0 0.0 0.0 0.1 0.1 0.2 7 C s 0.2 0.0 0.1 0.1 1.2 2.3 7 C pz 1.7 0.2 1.2 1.6 1.6 1.6 7 C px 1.5 0.0 1.5 0.5 0.4 0.2 7 C py 0.2 0.2 1.1 1.0 2.1 0.8 7 C dz2 0.0 0.0 0.1 0.1 0.0 0.0 8 C s 0.5 0.0 0.4 1.5 0.3 0.4 8 C pz 0.1 0.1 0.9 0.3 6.6 0.3 8 C px 5.3 0.6 0.2 6.4 0.8 0.7 8 C py 0.0 0.0 0.1 0.4 0.4 0.2 8 C dxz 0.0 0.0 0.0 0.0 0.2 0.1 9 C s 0.2 0.0 0.2 1.2 0.4 0.3 9 C pz 0.2 0.0 0.2 1.4 0.2 7.4 9 C px 9.1 0.3 0.9 1.0 4.0 0.2 9 C py 0.0 0.0 0.1 0.7 0.4 0.8 9 C dxz 0.0 0.0 0.0 0.1 0.1 0.2 10 C s 0.7 0.4 0.5 0.0 0.1 0.5 10 C pz 12.8 0.7 1.2 1.3 0.0 0.9 10 C px 4.8 0.0 2.4 2.5 0.0 0.2 10 C py 0.9 0.9 0.1 0.1 1.1 0.1 11 C pz 2.6 0.6 0.8 0.1 0.0 1.0 11 C px 0.8 0.2 2.0 0.5 0.4 0.4 11 C py 1.8 1.3 0.1 1.3 0.8 0.9 12 C s 0.9 2.1 0.6 0.0 0.1 0.1 12 C pz 0.3 4.1 0.8 0.4 0.4 0.8 12 C px 6.1 1.4 0.6 9.6 5.5 3.2 12 C py 0.4 0.1 2.3 0.1 0.1 1.1 12 C dyz 0.0 0.5 0.0 0.0 0.0 0.1 13 O s 2.5 11.5 1.5 0.0 0.3 0.2 13 O pz 2.6 13.3 5.6 0.1 0.1 3.3 13 O px 3.9 0.0 0.0 5.2 4.8 1.8 13 O py 0.3 16.9 0.0 0.0 0.2 0.4 13 O dyz 0.0 0.2 0.0 0.0 0.0 0.0 14 O s 0.0 5.9 0.0 0.1 0.0 0.2 14 O pz 1.5 23.3 0.0 0.1 0.9 2.3 14 O px 1.6 2.4 1.2 8.2 4.5 3.3 14 O py 0.1 5.3 0.5 0.9 0.6 0.2 15 H s 0.0 0.0 0.6 0.4 1.8 1.6 16 H s 0.0 0.0 1.1 0.8 0.5 0.2 17 H s 0.1 0.1 1.7 0.6 0.5 0.2 18 H s 0.3 0.1 2.4 0.1 1.9 0.8 19 H s 0.3 0.1 0.6 0.2 0.6 0.5 20 H s 0.1 0.0 1.4 1.1 1.7 2.1 21 H s 0.1 0.0 0.9 0.4 0.2 0.0 22 H s 1.7 0.1 1.0 5.7 1.3 1.6 22 H pz 0.1 0.0 0.0 0.1 0.0 0.1 22 H px 0.0 0.0 0.1 0.0 0.0 0.0 23 H s 0.0 0.0 2.8 0.1 0.3 0.2 23 H py 0.0 0.0 0.1 0.0 0.0 0.0 24 H s 0.2 0.1 0.6 0.2 3.1 5.3 24 H pz 0.0 0.0 0.0 0.0 0.0 0.2 24 H px 0.0 0.0 0.1 0.0 0.1 0.0 25 H s 1.2 0.2 2.9 2.1 2.7 1.5 25 H pz 0.0 0.0 0.2 0.0 0.1 0.0 25 H px 0.1 0.0 0.0 0.1 0.0 0.1 26 H s 0.2 0.5 0.8 3.6 3.5 1.5 26 H pz 0.0 0.0 0.0 0.2 0.0 0.0 27 H s 1.8 0.0 0.2 1.5 2.8 5.5 27 H pz 0.1 0.0 0.0 0.0 0.1 0.1 27 H px 0.0 0.0 0.0 0.1 0.0 0.1 28 H s 9.4 0.1 0.2 1.1 0.1 1.0 28 H pz 0.2 0.0 0.0 0.0 0.0 0.0 28 H py 0.2 0.1 0.0 0.0 0.0 0.0 29 H s 2.2 0.9 0.1 0.7 0.1 0.6 30 H s 0.1 0.2 0.8 0.1 0.3 0.3 31 H s 0.0 0.0 0.4 0.2 0.1 0.1 32 H s 0.1 1.8 0.1 0.0 0.0 0.0 32 H px 0.1 0.0 0.0 0.2 0.1 0.1 32 H py 0.0 0.4 0.0 0.0 0.0 0.0 36 37 38 39 40 41 -0.43444 -0.42428 -0.41626 -0.40736 -0.40402 -0.38573 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.0 0.0 0.0 0.0 0.0 0 C pz 8.8 0.7 0.0 0.2 2.9 0.0 0 C px 5.1 0.8 0.1 1.4 4.7 0.1 0 C py 4.0 3.6 0.5 1.2 3.5 0.5 0 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 0 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 1 C s 0.2 0.0 0.0 0.0 0.0 0.0 1 C pz 2.1 0.6 0.0 0.3 1.7 0.1 1 C px 7.5 0.6 0.2 1.3 3.6 0.1 1 C py 4.0 1.3 0.2 0.2 0.3 0.3 2 C pz 0.8 1.5 0.2 1.1 3.3 2.0 2 C px 18.7 0.0 0.2 0.8 1.1 2.3 2 C py 2.2 0.1 0.0 0.0 0.0 2.1 2 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 3 C s 0.0 0.1 0.0 0.1 0.4 0.0 3 C pz 0.7 1.6 0.2 0.7 0.3 2.8 3 C px 0.1 1.4 0.1 0.2 0.6 3.6 3 C py 6.6 0.6 0.1 0.1 0.0 1.9 4 C s 0.1 0.3 0.0 0.1 0.2 0.1 4 C pz 2.1 0.3 1.9 0.0 0.2 0.2 4 C px 0.0 2.8 0.1 0.2 0.7 2.7 4 C py 2.0 0.1 0.5 0.0 0.4 0.2 4 C dxz 0.0 0.0 0.4 0.0 0.0 0.0 5 C s 0.0 0.1 0.4 0.0 0.0 0.3 5 C pz 0.0 1.7 8.3 0.0 0.1 0.3 5 C px 1.1 0.1 4.0 0.4 0.0 0.0 5 C py 0.8 1.3 2.3 0.1 0.0 0.6 5 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 5 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 6 C s 0.0 0.1 0.5 0.0 0.0 0.3 6 C pz 0.0 2.6 9.2 0.0 0.0 0.4 6 C px 0.8 0.7 5.4 0.6 0.0 0.0 6 C py 0.4 0.0 2.0 0.4 0.1 1.4 6 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 7 C s 0.0 0.2 0.0 0.1 0.2 0.0 7 C pz 0.7 0.7 2.6 0.5 0.8 0.2 7 C px 0.0 2.6 0.0 0.1 0.0 3.9 7 C py 0.0 2.1 0.3 1.1 0.2 3.5 7 C dxz 0.0 0.0 0.4 0.0 0.0 0.0 7 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 8 C s 0.0 0.0 0.3 0.0 0.0 0.0 8 C pz 0.1 0.7 8.4 0.1 1.0 1.9 8 C px 0.1 0.0 1.9 0.8 8.4 0.3 8 C py 0.4 2.1 2.7 0.2 0.1 0.5 9 C s 0.0 0.0 0.5 0.0 0.0 0.0 9 C pz 0.0 1.0 8.4 0.0 0.1 0.3 9 C px 0.1 0.1 2.6 0.9 7.3 0.8 9 C py 1.2 0.0 1.7 0.1 0.0 1.3 10 C s 0.1 0.0 0.1 0.1 0.6 0.0 10 C pz 0.1 0.9 0.0 1.3 1.1 0.0 10 C px 0.0 2.7 0.0 0.3 0.0 2.9 10 C py 0.0 3.9 0.2 1.2 3.0 12.6 11 C pz 0.2 4.1 0.3 7.7 7.0 0.0 11 C px 0.0 11.6 0.2 10.1 4.5 0.2 11 C py 0.1 0.0 0.3 0.0 1.4 17.3 11 C dz2 0.0 0.0 0.0 0.1 0.0 0.2 11 C dx2y2 0.0 0.1 0.0 0.1 0.1 0.1 12 C s 0.0 0.0 0.0 0.1 0.0 0.1 12 C pz 0.0 0.3 0.1 2.4 0.8 0.5 12 C px 0.1 4.8 0.0 0.1 0.3 0.7 12 C py 0.1 0.2 0.1 2.1 1.0 0.2 12 C dz2 0.0 0.2 0.0 0.0 0.0 0.0 12 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 12 C dyz 0.0 0.0 0.0 0.6 0.2 0.0 12 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 13 O s 0.1 0.0 0.0 1.6 0.8 0.0 13 O pz 0.5 0.3 0.4 11.9 5.2 0.3 13 O px 0.0 3.3 0.0 1.8 0.1 1.4 13 O py 0.0 0.6 0.0 0.9 0.7 0.0 14 O s 0.1 0.2 0.1 3.2 0.4 0.4 14 O pz 0.3 2.4 0.3 14.6 3.6 0.1 14 O px 0.1 6.3 0.1 0.7 0.3 6.2 14 O py 0.1 0.8 0.4 4.7 1.9 0.0 15 H s 0.3 0.0 0.0 0.0 0.7 0.1 15 H pz 0.2 0.0 0.0 0.0 0.0 0.0 15 H py 0.0 0.0 0.0 0.0 0.1 0.0 16 H s 8.6 0.5 0.0 0.1 1.3 0.0 16 H pz 0.3 0.0 0.0 0.0 0.0 0.0 16 H px 0.0 0.0 0.0 0.0 0.1 0.0 17 H s 0.6 2.6 0.4 1.3 4.4 0.4 17 H px 0.1 0.0 0.0 0.0 0.0 0.0 17 H py 0.0 0.1 0.0 0.0 0.1 0.0 18 H s 0.2 0.1 0.0 0.0 0.0 0.0 19 H s 0.0 0.8 0.2 0.7 1.6 3.6 19 H px 0.2 0.0 0.0 0.0 0.0 0.0 20 H s 2.8 0.0 0.0 0.1 0.3 0.3 20 H py 0.1 0.0 0.0 0.0 0.0 0.0 21 H s 10.1 0.0 0.1 0.2 0.2 1.0 21 H px 0.3 0.0 0.0 0.0 0.0 0.0 22 H s 1.1 0.5 0.1 0.2 0.1 0.0 23 H s 0.8 0.7 0.2 0.4 0.2 5.1 24 H s 0.0 1.6 7.1 0.1 0.0 0.1 25 H s 0.0 2.2 8.2 0.3 0.0 0.2 26 H s 0.1 0.7 6.4 0.1 2.8 0.2 26 H pz 0.0 0.0 0.1 0.0 0.1 0.0 27 H s 0.0 0.4 5.8 0.2 1.2 1.0 28 H s 0.1 2.3 0.0 0.0 1.0 0.7 28 H px 0.0 0.0 0.0 0.0 0.0 0.1 28 H py 0.0 0.0 0.0 0.0 0.0 0.1 29 H s 0.1 2.8 0.1 1.1 2.2 3.7 29 H pz 0.0 0.0 0.0 0.0 0.0 0.2 29 H px 0.0 0.0 0.0 0.2 0.0 0.0 29 H py 0.0 0.1 0.0 0.0 0.2 0.0 30 H s 0.0 6.7 0.2 5.4 3.2 0.0 30 H px 0.0 0.2 0.0 0.1 0.1 0.0 30 H py 0.0 0.0 0.0 0.0 0.0 0.3 31 H s 0.0 0.1 0.2 6.8 1.9 1.9 31 H pz 0.0 0.0 0.0 0.1 0.0 0.1 31 H px 0.0 0.2 0.0 0.0 0.1 0.0 31 H py 0.0 0.0 0.0 0.1 0.0 0.1 32 H s 0.0 0.2 0.0 1.8 0.2 0.4 32 H px 0.0 0.2 0.0 0.0 0.0 0.1 32 H py 0.0 0.0 0.0 0.3 0.1 0.0 42 43 44 45 46 47 -0.37950 -0.37492 -0.36353 -0.36082 -0.35625 -0.34330 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.0 0.2 0 C pz 10.9 4.3 4.5 1.1 0.1 3.9 0 C px 1.4 0.5 0.2 0.1 0.3 4.9 0 C py 17.6 0.3 5.7 0.7 1.5 0.4 0 C dz2 0.0 0.0 0.1 0.0 0.0 0.1 0 C dyz 0.2 0.0 0.0 0.0 0.0 0.0 0 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 1 C pz 0.2 0.3 0.1 0.9 0.0 1.6 1 C px 0.5 0.2 0.2 0.0 0.4 5.2 1 C py 0.1 0.4 0.1 0.9 0.4 0.0 1 C dxz 0.0 0.1 0.0 0.1 0.0 0.0 1 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 1 C dxy 0.2 0.1 0.0 0.0 0.0 0.0 2 C s 0.0 0.0 0.0 0.1 0.0 0.1 2 C pz 5.8 1.6 0.0 1.4 0.0 1.5 2 C px 2.0 2.3 6.8 1.4 0.2 7.0 2 C py 12.1 0.3 8.5 2.0 1.7 0.1 2 C dyz 0.1 0.0 0.0 0.0 0.0 0.0 2 C dx2y2 0.0 0.0 0.3 0.1 0.0 0.2 3 C s 0.0 0.2 0.1 0.3 0.0 0.2 3 C pz 1.9 8.2 6.7 0.2 1.4 0.3 3 C px 0.1 2.0 3.4 0.0 2.4 0.8 3 C py 0.0 3.3 0.2 1.8 0.0 0.6 3 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 3 C dyz 0.0 0.1 0.1 0.0 0.0 0.0 4 C pz 0.0 0.2 0.5 2.3 0.5 1.6 4 C px 0.1 1.2 3.4 0.0 2.2 0.3 4 C py 0.1 1.2 1.5 4.6 4.9 0.1 5 C s 0.0 0.2 0.0 0.0 0.0 0.1 5 C pz 0.0 0.6 0.2 0.9 3.8 0.4 5 C px 0.0 3.1 0.1 1.3 1.3 1.9 5 C py 0.1 0.4 1.7 4.7 1.4 2.2 5 C dxz 0.0 0.0 0.0 0.0 0.1 0.2 6 C pz 0.1 0.1 1.6 0.7 0.1 2.5 6 C px 0.0 2.0 0.1 0.8 1.8 2.5 6 C py 0.0 2.0 0.1 4.2 2.5 0.2 7 C s 0.0 0.0 0.1 0.0 0.1 0.1 7 C pz 0.1 3.0 0.5 0.8 0.4 0.5 7 C px 0.0 0.0 2.1 0.7 0.9 6.3 7 C py 0.1 0.6 0.8 1.4 0.5 1.6 7 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 7 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 7 C dxy 0.0 0.0 0.0 0.1 0.1 0.0 8 C pz 0.0 0.2 0.1 0.5 0.5 1.0 8 C px 0.5 0.0 0.5 0.0 0.0 2.1 8 C py 0.0 2.2 0.3 2.7 2.4 0.4 8 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 8 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 9 C s 0.0 0.1 0.2 0.0 0.0 0.0 9 C pz 0.0 1.2 0.2 0.6 2.1 0.2 9 C px 0.7 0.0 0.6 0.0 0.2 2.0 9 C py 0.1 0.5 0.3 4.5 1.8 2.5 10 C pz 0.0 1.0 0.0 3.6 3.4 0.3 10 C px 0.0 0.0 1.8 0.5 0.9 7.0 10 C py 0.1 1.9 0.1 0.8 7.6 0.5 10 C dyz 0.0 0.1 0.0 0.3 0.3 0.0 10 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.2 10 C dxy 0.0 0.1 0.0 0.1 0.1 0.0 11 C pz 0.1 6.7 0.1 10.7 7.0 0.0 11 C px 0.5 3.3 5.3 0.1 1.1 5.7 11 C py 0.3 2.9 0.0 0.7 7.8 0.4 11 C dz2 0.0 0.1 0.0 0.0 0.1 0.0 11 C dyz 0.0 0.1 0.0 0.2 0.3 0.0 11 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.2 12 C s 0.0 0.3 0.1 1.0 0.0 0.0 12 C pz 0.0 1.7 0.4 4.7 0.3 0.1 12 C px 0.0 0.0 0.1 0.6 0.0 0.0 12 C py 0.0 0.1 0.0 0.5 0.2 0.1 12 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 12 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 13 O s 0.0 0.2 0.1 0.5 0.1 0.0 13 O pz 0.0 0.5 0.2 1.1 0.2 0.0 13 O px 0.0 0.5 0.1 0.0 0.5 0.8 13 O py 0.0 0.6 0.5 4.9 0.8 0.6 14 O s 0.0 0.5 0.1 0.8 0.1 0.0 14 O pz 0.0 1.2 0.9 4.3 0.1 0.7 14 O px 0.0 2.4 0.1 0.6 0.2 0.4 14 O py 0.0 0.2 0.1 0.7 0.3 0.1 15 H s 16.3 1.1 0.0 0.0 0.9 0.0 15 H pz 0.2 0.0 0.0 0.0 0.0 0.0 15 H px 0.1 0.0 0.0 0.0 0.0 0.1 16 H s 1.3 2.2 4.4 1.0 0.1 4.5 16 H py 0.3 0.0 0.0 0.0 0.0 0.0 17 H s 5.7 0.6 4.7 0.8 0.8 0.1 17 H pz 0.2 0.0 0.0 0.0 0.0 0.0 17 H px 0.1 0.0 0.0 0.0 0.0 0.1 18 H s 0.0 0.0 0.0 0.0 0.4 0.0 19 H s 10.7 2.0 0.1 0.1 0.8 0.1 19 H pz 0.2 0.0 0.0 0.0 0.0 0.0 19 H px 0.1 0.0 0.1 0.0 0.0 0.1 20 H s 3.6 0.0 8.6 2.2 0.8 1.0 20 H pz 0.1 0.0 0.0 0.0 0.0 0.0 20 H px 0.1 0.0 0.0 0.0 0.0 0.1 20 H py 0.0 0.0 0.2 0.0 0.0 0.0 21 H s 0.7 1.0 4.7 0.7 0.1 6.0 21 H py 0.2 0.0 0.1 0.0 0.0 0.0 22 H s 0.7 1.9 6.1 0.1 0.1 0.3 22 H px 0.0 0.1 0.0 0.0 0.1 0.0 22 H py 0.0 0.1 0.0 0.0 0.0 0.0 23 H s 0.6 7.1 0.5 0.4 1.9 0.0 24 H s 0.1 1.7 0.5 0.1 0.3 2.8 25 H s 0.0 0.0 0.4 0.2 1.6 0.0 26 H s 0.0 0.9 0.0 0.0 0.2 2.2 27 H s 0.3 0.5 0.4 0.0 0.4 0.0 28 H s 0.0 0.0 0.0 1.2 8.9 0.5 28 H pz 0.0 0.0 0.0 0.0 0.1 0.0 29 H s 0.4 0.2 0.2 3.1 11.0 0.4 29 H pz 0.0 0.0 0.0 0.0 0.1 0.0 29 H py 0.0 0.1 0.0 0.1 0.0 0.0 30 H s 0.3 1.7 3.8 0.1 1.0 4.8 30 H pz 0.0 0.1 0.0 0.1 0.1 0.0 30 H py 0.0 0.1 0.0 0.0 0.1 0.0 31 H s 0.0 8.3 1.1 7.6 0.5 0.4 31 H pz 0.0 0.1 0.0 0.0 0.0 0.0 31 H py 0.0 0.0 0.0 0.0 0.2 0.0 32 H s 0.0 0.6 0.1 1.0 0.0 0.0 48 49 50 51 52 53 -0.33702 -0.32899 -0.32373 -0.32104 -0.31970 -0.27685 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.9 0.0 0.0 0.0 0 C pz 1.3 1.8 0.2 0.7 1.7 0.0 0 C px 1.4 0.0 15.2 0.1 0.1 0.0 0 C py 0.1 2.8 0.1 0.7 1.8 0.0 0 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 0 C dxz 0.1 0.1 0.0 0.1 0.1 0.0 0 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 0 C dxy 0.0 0.2 0.0 0.1 0.2 0.0 1 C pz 2.7 6.3 0.0 3.3 8.0 0.0 1 C px 1.3 0.0 13.7 0.2 0.0 0.1 1 C py 0.2 9.0 0.3 2.6 5.8 0.3 1 C dz2 0.0 0.4 0.2 0.0 0.0 0.0 1 C dxz 0.1 0.1 0.1 0.1 0.1 0.0 1 C dyz 0.0 0.0 0.0 0.2 0.5 0.0 1 C dx2y2 0.0 0.1 0.5 0.0 0.0 0.0 1 C dxy 0.0 0.2 0.1 0.1 0.1 0.0 2 C s 0.1 0.5 0.0 0.1 0.2 0.0 2 C pz 2.6 6.9 0.2 2.1 5.6 0.0 2 C px 0.5 0.6 5.9 0.0 0.2 0.0 2 C py 0.1 6.8 0.3 0.4 0.5 0.0 2 C dz2 0.0 0.2 0.1 0.0 0.0 0.0 2 C dxz 0.1 0.0 0.1 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 0.2 0.0 0.0 0.0 3 C s 0.1 0.4 0.1 0.1 0.1 0.0 3 C pz 0.0 4.8 0.0 0.6 2.5 0.0 3 C px 0.0 0.7 8.6 0.0 0.7 0.1 3 C py 1.0 9.0 0.0 2.0 5.0 0.2 3 C dz2 0.0 0.1 0.1 0.0 0.0 0.0 3 C dyz 0.0 0.1 0.0 0.1 0.3 0.0 3 C dx2y2 0.0 0.1 0.3 0.0 0.0 0.0 3 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 4 C s 0.0 0.0 0.3 0.0 0.0 0.0 4 C pz 6.1 0.6 0.0 0.1 1.4 0.1 4 C px 0.0 0.4 8.6 0.0 0.5 0.0 4 C py 1.3 0.1 0.0 0.0 0.1 1.1 4 C dz2 0.0 0.0 0.2 0.0 0.0 0.0 4 C dxz 0.2 0.2 0.0 0.0 0.1 0.0 4 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 4 C dxy 0.1 0.1 0.0 0.0 0.1 0.0 5 C pz 4.6 0.1 0.4 0.3 0.9 0.3 5 C px 0.6 0.4 2.6 0.0 0.0 0.3 5 C py 0.4 2.0 0.1 0.0 0.1 0.4 5 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 5 C dxz 0.3 0.1 0.0 0.0 0.0 0.0 5 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 6 C pz 2.6 2.4 0.0 0.0 0.2 0.2 6 C px 0.2 0.0 2.6 0.0 0.0 0.4 6 C py 2.2 2.7 0.0 0.3 0.4 0.0 6 C dxz 0.5 0.1 0.1 0.0 0.0 0.0 6 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 7 C pz 7.4 0.2 0.0 0.1 0.4 0.1 7 C px 2.1 0.3 2.0 0.4 0.0 0.4 7 C py 0.3 4.8 0.0 0.1 0.0 1.2 7 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 7 C dxz 0.3 0.0 0.0 0.0 0.0 0.1 7 C dxy 0.1 0.1 0.0 0.0 0.0 0.0 8 C pz 5.1 2.7 0.0 0.1 0.3 0.2 8 C px 0.8 0.1 3.2 0.0 0.6 0.0 8 C py 2.4 2.8 0.0 0.0 0.4 0.1 8 C dxz 0.4 0.0 0.0 0.0 0.0 0.0 9 C s 0.2 0.0 0.0 0.0 0.1 0.0 9 C pz 6.3 0.0 0.1 0.0 0.6 0.3 9 C px 0.3 0.2 3.2 0.1 1.1 0.1 9 C py 0.7 2.4 0.1 0.0 0.3 0.5 9 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 9 C dxz 0.5 0.1 0.0 0.0 0.0 0.0 9 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 10 C s 0.0 0.0 0.1 0.0 0.0 0.4 10 C pz 0.8 0.1 0.2 0.0 0.0 6.1 10 C px 2.2 0.2 2.5 0.2 0.1 1.5 10 C py 0.4 1.3 0.0 0.0 0.0 0.1 10 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 11 C s 0.0 0.1 0.0 0.0 0.0 0.2 11 C pz 1.1 0.0 0.0 0.1 0.0 0.1 11 C px 1.8 0.1 0.7 0.0 0.1 0.4 11 C py 0.4 1.3 0.0 0.0 0.0 0.0 12 C s 0.0 0.0 0.0 0.0 0.0 0.4 12 C pz 0.1 0.1 0.0 0.2 0.2 0.6 12 C px 0.0 0.0 0.0 2.0 0.7 0.1 12 C py 0.1 0.0 0.0 0.1 0.1 0.8 12 C dz2 0.1 0.0 0.0 0.2 0.1 1.7 12 C dxz 0.0 0.0 0.1 0.6 0.1 0.4 12 C dyz 0.0 0.0 0.0 0.0 0.0 0.8 12 C dx2y2 0.0 0.0 0.0 0.0 0.0 1.2 12 C dxy 0.1 0.0 0.0 1.1 0.4 0.0 13 O pz 0.0 0.0 0.0 3.3 1.7 12.7 13 O px 0.2 0.0 1.2 30.1 8.7 6.2 13 O py 0.8 0.2 0.2 0.7 1.3 46.0 14 O s 0.0 0.0 0.0 0.0 0.0 0.2 14 O pz 0.0 0.3 0.1 2.5 1.7 2.4 14 O px 1.3 0.2 0.1 27.6 11.1 0.0 14 O py 0.3 0.0 0.1 1.0 0.2 6.4 15 H s 1.0 0.0 0.9 1.8 3.5 0.0 15 H px 0.0 0.0 0.2 0.0 0.0 0.0 16 H s 0.8 3.4 0.7 0.3 0.9 0.0 16 H px 0.0 0.0 0.2 0.0 0.0 0.0 17 H s 0.4 3.3 0.8 0.4 1.4 0.1 17 H px 0.0 0.0 0.2 0.0 0.0 0.0 18 H s 1.5 0.0 3.7 5.6 10.8 0.0 18 H pz 0.0 0.1 0.1 0.0 0.0 0.0 18 H px 0.0 0.0 0.1 0.0 0.1 0.0 18 H py 0.1 0.1 0.0 0.0 0.0 0.0 19 H s 1.1 0.1 1.5 2.0 3.5 0.0 19 H pz 0.0 0.2 0.0 0.0 0.0 0.0 20 H s 0.3 4.6 0.1 0.3 0.8 0.0 21 H s 0.3 0.3 5.4 0.0 0.1 0.0 21 H pz 0.0 0.1 0.0 0.0 0.1 0.0 21 H py 0.0 0.1 0.0 0.0 0.0 0.0 22 H s 0.0 5.1 1.1 0.3 2.0 0.1 22 H px 0.0 0.1 0.1 0.0 0.0 0.0 22 H py 0.0 0.1 0.0 0.0 0.1 0.0 23 H s 0.2 0.3 1.6 1.8 4.6 0.0 23 H py 0.0 0.2 0.0 0.0 0.0 0.0 24 H s 3.1 0.2 0.4 0.1 0.7 0.1 25 H s 4.8 0.6 0.9 0.0 0.2 0.0 26 H s 3.7 0.2 0.6 0.1 0.9 0.2 27 H s 6.1 0.7 1.1 0.0 0.1 0.0 28 H s 3.1 0.7 0.5 0.2 0.0 1.3 29 H s 2.0 0.2 0.1 0.0 0.0 0.2 30 H s 1.5 0.0 0.7 0.0 0.1 0.2 31 H s 0.0 0.0 0.0 0.1 0.1 0.2 32 H s 0.0 0.1 0.0 0.0 0.0 1.0 32 H px 0.0 0.0 0.0 0.7 0.3 0.0 32 H py 0.0 0.0 0.0 0.0 0.0 0.2 54 55 56 57 58 59 -0.25312 -0.23845 -0.01382 -0.01047 0.01821 0.05529 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.0 3.3 0 C pz 0.0 0.0 0.0 0.0 0.0 0.1 0 C px 0.0 0.2 0.2 0.0 0.1 1.4 0 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 1 C s 0.0 0.4 0.6 0.0 0.1 1.6 1 C pz 0.0 0.1 0.0 0.1 0.0 0.6 1 C px 0.0 0.4 0.2 0.1 0.1 0.2 1 C py 0.1 2.0 0.9 0.1 0.2 0.5 2 C s 0.0 0.0 0.0 0.1 0.0 2.8 2 C pz 0.0 0.1 0.0 0.0 0.0 0.6 2 C px 0.1 0.2 0.0 0.0 0.0 0.0 2 C py 0.0 0.1 0.0 0.1 0.0 0.1 2 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 3 C s 0.0 0.0 0.0 0.0 0.0 1.6 3 C pz 0.0 0.4 0.0 0.1 0.0 0.1 3 C px 0.0 0.0 0.0 0.0 0.0 1.0 3 C py 0.0 1.4 0.2 0.0 0.0 0.8 3 C dz2 0.0 0.1 0.1 0.0 0.0 0.1 3 C dxz 0.0 0.1 0.1 0.0 0.0 0.0 3 C dxy 0.0 0.3 0.6 0.0 0.2 0.0 4 C pz 0.0 4.8 4.3 0.0 0.9 0.0 4 C px 0.0 0.2 0.2 0.0 0.1 0.1 4 C py 0.1 19.9 17.8 0.0 4.7 0.1 4 C dz2 0.3 0.0 0.0 0.7 0.0 0.1 4 C dyz 0.2 0.0 0.0 0.6 0.0 0.0 4 C dx2y2 0.1 0.0 0.0 0.2 0.0 0.0 4 C dxy 0.0 0.1 0.1 0.0 0.0 0.1 5 C s 0.0 0.0 0.0 0.0 0.0 0.9 5 C pz 3.9 1.8 0.8 4.2 0.1 0.3 5 C px 0.1 0.0 0.0 0.1 0.0 0.4 5 C py 18.0 7.6 4.5 18.7 0.1 0.2 5 C dz2 0.0 0.1 0.2 0.0 0.0 0.0 5 C dxz 0.0 0.0 0.0 0.1 0.2 0.1 5 C dyz 0.0 0.1 0.1 0.0 0.1 0.0 5 C dxy 0.2 0.2 0.5 0.4 0.1 0.0 6 C s 0.0 0.0 0.0 0.0 0.0 0.2 6 C pz 4.9 1.0 0.8 3.6 1.8 0.3 6 C px 0.1 0.0 0.0 0.1 0.0 0.3 6 C py 20.2 4.5 4.6 16.6 1.9 0.0 6 C dz2 0.0 0.1 0.2 0.0 0.0 0.0 6 C dxz 0.0 0.1 0.1 0.1 0.2 0.1 6 C dyz 0.0 0.1 0.1 0.0 0.1 0.0 6 C dxy 0.1 0.2 0.4 0.5 0.0 0.0 7 C s 0.0 0.0 0.2 0.0 1.3 0.1 7 C pz 0.0 4.8 4.0 0.0 1.2 0.0 7 C px 0.0 0.2 0.1 0.1 2.5 0.0 7 C py 0.0 20.0 16.6 0.1 4.9 0.1 7 C dz2 0.3 0.0 0.0 0.7 0.0 0.0 7 C dyz 0.3 0.0 0.0 0.6 0.0 0.0 7 C dx2y2 0.1 0.0 0.0 0.2 0.0 0.0 7 C dxy 0.0 0.1 0.2 0.0 0.0 0.0 8 C s 0.0 0.0 0.0 0.0 0.0 0.2 8 C pz 4.2 1.4 1.4 4.0 0.0 0.0 8 C px 0.1 0.0 0.1 0.1 0.0 0.1 8 C py 18.4 6.7 6.3 16.8 0.1 0.4 8 C dz2 0.0 0.1 0.1 0.0 0.1 0.0 8 C dxz 0.0 0.0 0.1 0.1 0.0 0.0 8 C dyz 0.0 0.1 0.2 0.0 0.0 0.0 8 C dxy 0.2 0.2 0.4 0.4 0.3 0.0 9 C s 0.0 0.0 0.0 0.0 0.0 0.6 9 C pz 4.9 1.2 0.9 3.8 1.0 0.4 9 C px 0.1 0.0 0.0 0.1 0.0 0.2 9 C py 20.1 5.3 3.2 15.4 4.4 0.1 9 C dz2 0.0 0.1 0.2 0.0 0.1 0.0 9 C dxz 0.0 0.1 0.2 0.1 0.0 0.0 9 C dyz 0.0 0.1 0.1 0.0 0.0 0.0 9 C dx2y2 0.0 0.1 0.1 0.0 0.0 0.0 9 C dxy 0.1 0.2 0.4 0.4 0.0 0.0 10 C s 0.0 0.0 0.0 0.0 0.0 0.3 10 C pz 0.0 0.5 0.1 0.1 0.2 0.0 10 C px 0.0 0.0 0.1 0.0 0.8 0.5 10 C py 0.0 0.9 0.3 0.0 0.0 0.2 10 C dz2 0.0 0.0 0.0 0.1 0.6 0.0 10 C dxz 0.0 0.1 0.4 0.0 0.2 0.0 10 C dx2y2 0.0 0.1 0.5 0.0 0.6 0.0 10 C dxy 0.0 0.2 0.6 0.0 0.0 0.0 11 C s 0.0 0.3 0.8 0.0 0.0 0.3 11 C pz 0.1 0.0 0.0 0.1 0.0 0.0 11 C px 0.0 0.4 0.1 0.1 0.0 0.1 11 C py 0.0 1.2 1.3 0.0 0.0 0.1 12 C s 0.0 0.3 0.3 0.2 0.1 0.3 12 C pz 0.0 0.6 2.1 0.3 3.2 0.1 12 C px 0.0 0.2 7.1 2.0 33.5 0.2 12 C py 0.0 0.1 0.5 0.0 0.7 0.0 12 C dz2 0.0 0.2 0.1 0.0 0.2 0.0 12 C dxz 0.0 0.0 0.3 0.0 0.6 0.0 13 O s 0.0 0.0 0.0 0.0 0.0 0.2 13 O pz 0.0 0.8 0.8 0.1 1.6 0.0 13 O px 0.1 0.0 4.1 1.4 16.8 0.1 13 O py 0.0 1.9 0.3 0.0 0.3 0.1 13 O dxz 0.0 0.0 0.0 0.0 0.3 0.0 13 O dxy 0.0 0.0 0.0 0.0 0.1 0.0 14 O s 0.0 0.0 0.0 0.0 0.0 1.0 14 O pz 0.0 0.0 0.1 0.1 0.6 0.7 14 O px 0.0 0.1 2.1 0.4 5.4 0.3 14 O py 0.0 0.5 0.1 0.0 0.2 0.1 14 O dxy 0.0 0.0 0.0 0.0 0.3 0.0 15 H s 0.0 0.0 0.0 0.0 0.0 3.7 15 H pz 0.0 0.0 0.0 0.0 0.0 0.7 15 H py 0.0 0.0 0.0 0.0 0.0 0.4 16 H s 0.0 0.0 0.1 0.0 0.0 5.9 16 H pz 0.0 0.0 0.0 0.0 0.0 1.3 16 H py 0.0 0.0 0.0 0.0 0.0 0.2 17 H s 0.0 0.2 0.0 0.0 0.0 4.0 17 H py 0.0 0.0 0.0 0.0 0.0 1.0 18 H s 0.1 0.0 0.0 0.3 0.0 4.9 18 H pz 0.0 0.0 0.0 0.0 0.0 0.5 18 H px 0.0 0.0 0.0 0.1 0.0 0.1 18 H py 0.0 0.1 0.0 0.0 0.0 0.3 19 H s 0.0 0.0 0.0 0.1 0.0 4.0 19 H px 0.0 0.0 0.0 0.0 0.0 0.2 19 H py 0.0 0.0 0.0 0.0 0.0 0.7 20 H s 0.0 0.1 0.0 0.1 0.0 4.8 20 H px 0.0 0.0 0.0 0.0 0.0 0.1 20 H py 0.0 0.0 0.0 0.0 0.0 1.0 21 H s 0.1 0.1 0.0 0.1 0.0 1.9 21 H px 0.0 0.0 0.0 0.0 0.0 0.6 22 H s 0.0 1.5 1.2 0.3 0.2 5.8 22 H pz 0.0 0.0 0.1 0.0 0.0 1.3 23 H s 0.0 0.1 0.2 0.0 0.1 3.8 23 H pz 0.0 0.0 0.0 0.0 0.0 0.9 24 H s 0.0 0.0 0.1 0.0 0.2 4.9 24 H pz 0.1 0.0 0.1 0.2 0.0 0.4 24 H px 0.0 0.0 0.0 0.0 0.0 0.3 24 H py 0.3 0.1 0.2 0.8 0.0 0.1 25 H s 0.0 0.0 0.0 0.0 0.7 1.5 25 H pz 0.1 0.0 0.1 0.2 0.0 0.2 25 H px 0.0 0.0 0.0 0.0 0.1 0.1 25 H py 0.3 0.1 0.2 0.7 0.2 0.1 26 H s 0.0 0.0 0.0 0.0 0.0 0.8 26 H pz 0.1 0.0 0.1 0.2 0.0 0.2 26 H py 0.3 0.1 0.3 0.8 0.0 0.0 27 H s 0.0 0.0 0.0 0.0 0.0 2.9 27 H pz 0.1 0.0 0.0 0.2 0.1 0.2 27 H px 0.0 0.0 0.0 0.0 0.0 0.2 27 H py 0.3 0.1 0.1 0.7 0.2 0.1 28 H s 0.0 0.0 0.1 0.0 2.2 1.2 28 H pz 0.0 0.0 0.0 0.0 0.3 0.2 29 H s 0.0 0.0 0.0 0.2 0.0 0.1 30 H s 0.0 0.4 0.6 0.0 0.1 0.9 30 H px 0.0 0.0 0.1 0.0 0.0 0.2 31 H s 0.0 0.1 0.1 0.1 0.1 0.2 32 H s 0.0 0.1 0.1 0.0 0.0 9.4 32 H pz 0.0 0.0 0.0 0.0 0.0 1.3 32 H px 0.0 0.0 0.1 0.0 0.3 0.2 32 H py 0.0 0.0 0.0 0.0 0.0 0.3 60 61 62 63 64 65 0.05777 0.07058 0.07914 0.08598 0.09848 0.10338 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.2 0.8 0.6 2.0 0.7 0.1 0 C pz 0.0 0.1 1.0 0.4 0.0 1.6 0 C px 0.4 0.1 0.0 0.3 0.5 0.0 0 C py 0.0 0.0 0.5 0.2 2.0 0.6 0 C dxz 0.0 0.0 0.0 0.0 0.1 0.0 0 C dxy 0.0 0.0 0.1 0.0 0.1 0.0 1 C s 0.4 0.0 0.6 0.0 0.2 0.0 1 C pz 0.2 0.0 0.7 0.1 1.0 0.0 1 C px 0.0 0.0 0.4 0.0 0.1 0.0 1 C py 0.2 0.0 0.8 0.1 0.7 0.0 1 C dyz 0.0 0.0 0.4 0.0 0.2 0.0 1 C dxy 0.0 0.0 0.1 0.0 0.2 0.0 2 C s 0.7 0.5 0.2 0.8 2.0 2.5 2 C pz 0.2 0.2 1.0 0.2 0.0 1.1 2 C px 0.0 0.0 0.2 0.0 0.4 0.1 2 C py 0.1 0.0 1.0 0.2 1.2 0.3 2 C dz2 0.1 0.0 0.1 0.0 0.1 0.0 3 C s 0.5 0.2 0.0 0.0 1.1 0.9 3 C pz 0.0 0.2 2.7 0.2 0.1 1.4 3 C px 0.1 0.2 0.6 0.9 0.3 0.2 3 C py 0.2 0.1 0.9 0.0 1.5 0.4 3 C dyz 0.0 0.0 0.2 0.0 0.1 0.0 3 C dx2y2 0.0 0.0 0.1 0.1 0.0 0.0 3 C dxy 0.0 0.0 0.1 0.0 0.1 0.0 4 C s 0.0 0.1 0.1 0.3 0.0 0.1 4 C pz 0.1 0.2 0.4 0.0 0.4 0.0 4 C px 0.0 0.1 0.2 0.5 0.0 0.0 4 C py 0.3 0.1 0.1 0.0 0.7 0.1 4 C dz2 0.0 0.1 0.1 0.2 0.0 0.0 4 C dxz 0.0 0.0 0.4 0.0 0.1 0.0 4 C dx2y2 0.0 0.2 0.0 0.2 0.0 0.0 4 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 5 C s 0.2 0.5 0.0 1.9 0.2 0.1 5 C pz 0.1 0.7 0.8 1.7 0.2 0.0 5 C px 0.0 0.3 0.1 0.5 0.1 0.0 5 C py 0.1 0.5 0.2 0.5 0.7 0.1 5 C dz2 0.0 0.1 0.0 0.1 0.0 0.0 5 C dxz 0.0 0.3 0.0 0.2 0.0 0.1 5 C dyz 0.0 0.1 0.0 0.2 0.0 0.0 5 C dxy 0.0 0.1 0.0 0.0 0.0 0.1 6 C s 0.2 1.4 0.0 0.6 0.0 1.3 6 C pz 0.0 2.1 0.0 0.1 1.2 0.9 6 C px 0.0 0.7 0.1 0.2 0.1 0.4 6 C py 0.0 0.4 0.1 0.1 0.7 1.3 6 C dxz 0.0 0.3 0.0 0.3 0.0 0.0 6 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 6 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 7 C s 0.1 0.1 0.0 0.1 0.0 0.1 7 C pz 0.1 0.4 0.3 0.1 0.3 0.2 7 C px 0.0 0.1 0.0 0.2 0.0 0.0 7 C py 0.1 0.2 0.0 0.2 1.7 0.1 7 C dz2 0.0 0.1 0.0 0.1 0.0 0.0 7 C dxz 0.0 0.2 0.1 0.0 0.0 0.1 7 C dx2y2 0.0 0.0 0.1 0.3 0.0 0.0 7 C dxy 0.0 0.2 0.0 0.0 0.1 0.0 8 C s 0.2 0.9 0.5 0.3 0.9 0.0 8 C pz 0.0 0.0 0.7 0.1 2.2 0.2 8 C px 0.0 0.2 0.3 0.1 0.2 0.2 8 C py 0.0 0.1 0.5 0.1 0.6 0.7 8 C dz2 0.0 0.0 0.1 0.2 0.0 0.0 8 C dxz 0.0 0.0 0.4 0.1 0.1 0.0 8 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 9 C s 0.1 0.1 1.2 1.2 0.2 0.0 9 C pz 0.0 0.0 3.1 0.3 0.2 0.0 9 C px 0.0 0.1 0.7 0.2 0.1 0.1 9 C py 0.0 0.1 0.6 0.2 1.0 0.1 9 C dz2 0.0 0.0 0.0 0.1 0.1 0.0 9 C dxz 0.0 0.0 0.3 0.1 0.2 0.0 9 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 9 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 10 C s 1.6 0.4 0.1 1.2 0.2 0.3 10 C pz 0.0 2.3 0.0 0.5 0.5 1.3 10 C px 0.3 0.7 0.1 0.2 0.1 0.3 10 C py 0.4 0.7 0.0 0.4 0.3 0.0 10 C dyz 0.0 0.3 0.0 0.1 0.1 0.2 10 C dxy 0.0 0.0 0.0 0.0 0.1 0.0 11 C s 0.1 3.9 0.5 4.3 0.6 3.9 11 C pz 0.0 0.3 0.1 0.4 0.6 0.4 11 C px 0.2 0.1 0.0 0.3 0.1 0.1 11 C py 0.7 0.1 0.1 0.7 0.9 0.6 11 C dyz 0.0 0.1 0.0 0.0 0.1 0.2 11 C dx2y2 0.1 0.1 0.0 0.1 0.0 0.0 12 C s 0.9 0.1 0.0 0.4 0.0 0.3 12 C pz 0.3 0.1 0.0 0.3 0.0 0.1 12 C px 0.2 0.9 0.0 0.3 0.0 0.8 12 C py 0.3 0.3 0.0 0.0 0.1 0.1 12 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 12 C dyz 0.2 0.3 0.0 0.1 0.0 0.0 13 O s 0.4 0.1 0.1 0.1 0.1 0.1 13 O pz 0.2 0.5 0.0 0.1 0.0 0.0 13 O px 0.1 0.1 0.2 0.1 0.1 0.4 13 O py 0.5 0.4 0.1 0.1 0.1 0.0 14 O s 4.7 0.6 0.0 0.0 0.0 0.0 14 O pz 3.8 1.1 0.0 0.1 0.0 0.1 14 O px 0.6 0.0 0.0 0.1 0.0 0.2 14 O py 0.7 0.1 0.0 0.0 0.0 0.1 14 O dz2 0.1 0.0 0.0 0.0 0.0 0.0 14 O dyz 0.1 0.0 0.0 0.0 0.0 0.0 15 H s 1.2 1.6 1.1 3.7 6.8 0.1 15 H pz 0.2 0.1 0.0 0.2 0.9 0.0 15 H px 0.0 0.0 0.1 0.1 0.3 0.0 15 H py 0.1 0.2 0.0 0.5 0.3 0.1 16 H s 1.7 0.2 2.7 0.2 2.6 5.4 16 H pz 0.4 0.1 0.3 0.1 0.6 0.8 16 H py 0.0 0.0 0.2 0.0 0.0 0.1 17 H s 1.6 1.5 2.0 5.1 0.8 1.3 17 H pz 0.0 0.0 0.1 0.0 0.0 0.1 17 H py 0.4 0.3 0.3 1.1 0.0 0.2 18 H s 1.5 0.1 9.4 0.5 6.4 0.2 18 H pz 0.2 0.0 1.1 0.2 0.3 0.2 18 H px 0.0 0.0 0.2 0.1 0.5 0.0 18 H py 0.1 0.0 0.7 0.0 0.6 0.0 19 H s 1.1 1.2 7.0 1.0 0.0 5.2 19 H pz 0.0 0.1 0.6 0.1 0.0 0.5 19 H px 0.1 0.1 0.1 0.1 0.0 0.2 19 H py 0.2 0.2 0.4 0.2 0.0 0.6 20 H s 1.5 0.9 0.4 2.1 6.0 4.9 20 H px 0.0 0.0 0.1 0.1 0.3 0.1 20 H py 0.3 0.2 0.0 0.3 1.0 1.0 21 H s 0.3 0.2 0.1 0.4 4.5 1.5 21 H px 0.1 0.1 0.0 0.1 0.9 0.5 22 H s 1.3 0.1 1.5 1.2 4.5 7.9 22 H pz 0.3 0.0 0.0 0.3 0.9 1.3 22 H px 0.0 0.0 0.2 0.0 0.1 0.2 22 H py 0.0 0.0 0.1 0.0 0.0 0.0 23 H s 1.1 0.7 10.3 0.1 4.9 0.3 23 H pz 0.2 0.0 0.9 0.1 0.7 0.2 23 H px 0.0 0.1 0.2 0.1 0.2 0.0 23 H py 0.0 0.0 0.9 0.0 0.3 0.0 24 H s 0.7 5.4 2.2 13.7 0.1 0.4 24 H pz 0.0 0.8 0.1 1.8 0.0 0.0 24 H px 0.0 0.2 0.1 0.5 0.0 0.1 24 H py 0.0 0.2 0.1 0.5 0.1 0.0 25 H s 0.5 13.9 0.1 1.7 1.1 10.4 25 H pz 0.0 1.4 0.0 0.4 0.0 1.2 25 H px 0.0 1.0 0.0 0.0 0.2 0.9 25 H py 0.0 0.2 0.0 0.1 0.1 0.1 26 H s 0.5 1.7 5.3 0.8 6.9 1.6 26 H pz 0.0 0.2 0.7 0.2 0.6 0.1 26 H px 0.0 0.1 0.2 0.0 0.2 0.1 26 H py 0.0 0.1 0.2 0.0 0.8 0.0 27 H s 0.4 0.1 16.8 5.0 1.8 0.1 27 H pz 0.0 0.0 1.6 0.7 0.5 0.0 27 H px 0.0 0.0 1.2 0.3 0.0 0.0 27 H py 0.0 0.0 0.4 0.1 0.0 0.0 28 H s 2.8 10.7 0.1 4.4 3.7 5.2 28 H pz 0.3 1.5 0.0 0.6 0.4 0.6 28 H px 0.1 0.2 0.0 0.4 0.1 0.0 28 H py 0.1 0.4 0.0 0.1 0.4 0.8 29 H s 0.3 1.3 1.3 2.1 6.4 9.2 29 H pz 0.1 0.4 0.2 0.6 0.9 1.2 29 H px 0.1 0.1 0.0 0.2 0.2 0.3 29 H py 0.0 0.0 0.1 0.0 0.3 0.7 30 H s 1.3 5.2 0.4 7.2 0.1 5.1 30 H px 0.2 1.2 0.1 1.5 0.0 1.2 31 H s 0.2 6.3 0.2 7.7 0.3 1.6 31 H pz 0.0 1.0 0.1 1.2 0.1 0.4 31 H px 0.1 0.3 0.0 0.5 0.0 0.1 31 H py 0.0 0.1 0.0 0.1 0.0 0.0 32 H s 45.7 7.9 0.4 1.0 0.0 0.0 32 H pz 6.3 1.0 0.1 0.1 0.0 0.0 32 H px 0.9 0.3 0.0 0.0 0.0 0.0 32 H py 1.2 0.3 0.0 0.1 0.0 0.0 66 67 68 69 70 71 0.11572 0.12570 0.12804 0.13222 0.13718 0.14813 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 6.5 0.4 0.7 0.0 0.2 1.0 0 C pz 0.7 0.1 4.4 0.1 0.8 0.2 0 C px 0.9 0.3 0.3 0.0 0.2 0.4 0 C py 0.1 4.7 0.2 0.0 0.6 0.5 0 C dz2 0.1 0.3 0.2 0.0 0.0 0.0 0 C dxz 0.1 0.1 0.2 0.0 0.1 0.0 0 C dyz 0.1 0.0 0.3 0.0 0.0 0.0 0 C dx2y2 0.0 0.2 0.1 0.0 0.0 0.0 0 C dxy 0.0 0.1 0.1 0.0 0.2 0.0 1 C s 0.0 0.0 1.8 0.7 0.3 0.1 1 C pz 0.4 0.3 0.2 0.1 0.1 0.0 1 C px 0.7 0.6 0.1 0.3 0.6 0.5 1 C py 0.0 0.0 1.0 0.0 1.3 1.0 1 C dz2 0.1 0.0 0.1 0.0 0.3 0.0 1 C dxz 0.1 0.4 0.3 0.0 0.3 0.0 1 C dyz 0.1 0.1 0.0 0.0 0.0 0.1 1 C dx2y2 0.3 0.3 0.0 0.1 0.0 0.2 1 C dxy 0.0 0.1 0.1 0.0 0.1 0.0 2 C s 3.7 0.3 1.3 0.0 2.2 0.0 2 C pz 0.1 0.4 1.4 0.1 0.5 0.0 2 C px 0.4 2.8 0.9 0.2 0.9 0.0 2 C py 0.0 4.4 0.1 0.1 0.1 0.0 2 C dz2 0.0 0.0 0.1 0.0 0.2 0.0 2 C dxz 0.0 0.0 0.1 0.0 0.1 0.0 2 C dx2y2 0.0 0.9 0.3 0.1 0.1 0.1 2 C dxy 0.0 0.3 0.0 0.0 0.0 0.0 3 C s 1.1 1.2 0.4 0.8 0.3 2.7 3 C pz 0.4 0.6 2.1 0.3 1.4 0.0 3 C px 0.2 0.3 0.1 0.3 0.0 0.2 3 C py 0.3 0.3 0.1 0.2 0.0 0.5 3 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 3 C dxz 0.0 0.2 0.2 0.0 0.2 0.0 3 C dyz 0.1 0.1 0.1 0.0 0.2 0.0 3 C dxy 0.1 0.0 0.0 0.0 0.1 0.0 4 C s 0.6 0.0 0.2 0.0 0.1 0.5 4 C pz 0.1 0.5 0.1 0.1 0.5 0.4 4 C px 0.1 0.0 0.0 0.0 0.1 0.3 4 C py 0.1 1.3 0.0 0.9 0.5 1.0 4 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 4 C dxz 0.0 0.1 0.1 0.0 0.3 0.0 4 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.1 5 C s 0.5 0.3 1.2 0.1 0.2 0.2 5 C pz 0.1 0.3 0.9 0.2 0.7 0.2 5 C px 0.1 0.1 0.4 0.0 0.1 0.4 5 C py 0.3 0.6 0.3 1.1 0.7 1.3 5 C dz2 0.0 0.0 0.0 0.0 0.1 0.3 6 C s 0.7 0.0 0.5 0.5 0.7 0.2 6 C pz 0.2 0.1 0.0 0.1 1.0 0.1 6 C px 0.4 0.0 0.1 0.1 0.1 0.0 6 C py 0.5 0.6 0.1 0.5 0.4 1.1 6 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 6 C dxz 0.0 0.0 0.0 0.0 0.1 0.0 6 C dyz 0.1 0.0 0.1 0.0 0.2 0.0 7 C s 0.4 0.1 0.1 0.1 0.1 0.3 7 C pz 0.0 0.2 0.1 0.2 0.2 0.3 7 C px 0.2 0.2 0.1 0.3 0.2 0.3 7 C py 0.4 0.5 0.3 0.3 0.6 0.2 7 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 7 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 7 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 7 C dxy 0.0 0.0 0.0 0.1 0.1 0.0 8 C s 0.9 0.2 0.7 0.3 0.1 0.5 8 C pz 1.0 0.1 0.6 0.0 0.3 0.4 8 C px 0.4 0.2 0.2 0.1 0.1 0.3 8 C py 0.3 1.3 0.7 0.6 1.1 0.3 8 C dyz 0.2 0.0 0.0 0.0 0.0 0.0 8 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 9 C s 0.3 0.4 0.3 0.1 0.4 1.4 9 C pz 0.2 0.5 0.5 0.2 0.8 1.2 9 C px 0.0 0.3 0.0 0.0 0.6 0.1 9 C py 0.6 0.6 0.5 1.0 2.7 0.6 9 C dyz 0.0 0.1 0.0 0.0 0.0 0.3 10 C s 0.3 0.0 0.1 0.1 1.1 1.1 10 C pz 0.0 0.0 0.1 0.0 2.1 1.1 10 C px 0.1 0.2 0.2 0.4 0.1 0.3 10 C py 0.1 0.1 0.0 0.2 0.1 0.1 10 C dxz 0.0 0.0 0.0 0.0 0.1 0.2 10 C dyz 0.1 0.0 0.0 0.1 0.5 0.0 10 C dxy 0.1 0.1 0.0 0.7 0.0 0.0 11 C s 0.1 0.0 0.7 0.1 0.8 0.5 11 C pz 0.7 0.1 0.2 3.3 1.0 5.1 11 C px 0.5 0.3 0.1 8.4 0.1 1.2 11 C py 0.1 0.3 0.2 1.3 0.3 0.4 11 C dz2 0.0 0.0 0.0 0.7 0.0 0.2 11 C dxz 0.0 0.0 0.0 0.3 0.0 0.3 11 C dyz 0.1 0.0 0.0 0.2 0.3 0.2 11 C dx2y2 0.0 0.0 0.0 0.4 0.1 0.1 11 C dxy 0.0 0.0 0.0 0.2 0.0 0.0 12 C s 0.1 0.1 0.1 0.7 0.5 0.0 12 C pz 0.0 0.1 0.1 0.1 0.2 0.1 12 C px 0.2 0.0 0.1 0.2 0.2 0.5 12 C py 0.0 0.0 0.0 0.3 0.0 0.0 12 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 14 O pz 0.0 0.0 0.1 0.2 0.1 0.1 14 O py 0.0 0.0 0.0 0.3 0.1 0.0 15 H s 10.8 4.4 1.3 0.5 2.2 0.1 15 H pz 0.8 0.9 0.0 0.0 0.2 0.0 15 H px 0.7 0.2 0.0 0.0 0.2 0.0 15 H py 1.3 0.0 0.5 0.0 0.1 0.0 16 H s 2.1 3.1 16.1 0.1 1.3 1.6 16 H pz 0.5 0.9 2.4 0.0 0.1 0.2 16 H px 0.0 0.3 0.6 0.0 0.1 0.2 16 H py 0.0 0.3 0.5 0.0 0.1 0.2 17 H s 10.5 9.0 0.4 0.0 1.3 2.9 17 H pz 0.0 0.1 0.5 0.0 0.1 0.1 17 H px 0.3 0.2 0.0 0.0 0.2 0.1 17 H py 2.3 1.3 0.1 0.0 0.2 0.4 18 H s 0.1 1.6 5.6 2.0 4.9 0.7 18 H pz 0.0 0.1 0.7 0.1 1.0 0.1 18 H px 0.4 0.1 0.2 0.0 0.2 0.2 18 H py 0.0 0.0 0.2 0.3 0.1 0.0 19 H s 2.6 3.6 0.2 0.1 6.7 0.0 19 H pz 0.4 0.2 0.1 0.0 1.3 0.0 19 H px 0.2 1.3 0.0 0.1 0.2 0.0 19 H py 0.2 0.0 0.2 0.0 0.4 0.0 20 H s 2.3 11.6 0.2 0.7 3.2 0.3 20 H pz 0.1 0.1 0.1 0.1 0.0 0.0 20 H px 0.1 0.1 0.1 0.0 0.0 0.0 20 H py 0.6 1.7 0.0 0.1 0.8 0.1 21 H s 6.6 11.9 6.1 0.5 0.2 0.1 21 H pz 0.0 0.0 0.4 0.0 0.0 0.0 21 H px 1.3 2.4 1.2 0.1 0.0 0.0 21 H py 0.0 0.7 0.0 0.0 0.0 0.0 22 H s 5.0 4.4 1.9 3.2 1.5 3.4 22 H pz 1.0 0.6 0.1 0.5 0.1 0.8 22 H px 0.1 0.2 0.4 0.0 0.1 0.0 22 H py 0.2 0.3 0.2 0.2 0.2 0.1 23 H s 0.5 0.2 6.2 0.2 4.1 4.0 23 H pz 0.2 0.0 0.4 0.1 0.3 0.5 23 H px 0.0 0.1 0.5 0.0 0.1 0.2 23 H py 0.0 0.1 0.4 0.1 0.6 0.3 24 H s 0.2 1.5 8.0 0.2 2.0 1.2 24 H pz 0.0 0.1 0.8 0.0 0.6 0.5 24 H px 0.0 0.1 0.5 0.0 0.0 0.0 24 H py 0.1 0.2 0.4 0.0 0.0 0.0 25 H s 3.3 0.0 0.8 1.1 3.6 0.0 25 H pz 0.8 0.0 0.1 0.1 0.7 0.0 25 H px 0.0 0.0 0.2 0.1 0.0 0.0 25 H py 0.0 0.0 0.0 0.0 0.4 0.1 26 H s 6.2 0.6 5.1 0.6 0.0 3.2 26 H pz 0.8 0.2 1.0 0.1 0.0 0.1 26 H px 0.2 0.0 0.1 0.1 0.0 0.4 26 H py 0.5 0.0 0.1 0.0 0.0 0.3 27 H s 0.3 1.2 0.9 0.2 8.9 5.7 27 H pz 0.0 0.1 0.1 0.1 1.2 0.8 27 H px 0.1 0.1 0.0 0.0 0.6 0.3 27 H py 0.0 0.2 0.1 0.1 0.0 0.5 28 H s 0.8 0.2 1.2 1.1 7.5 7.0 28 H pz 0.1 0.0 0.2 0.1 0.6 0.7 28 H px 0.1 0.0 0.0 0.2 0.3 0.4 28 H py 0.1 0.0 0.1 0.1 1.1 0.3 29 H s 2.1 0.2 0.1 0.2 5.1 8.6 29 H pz 0.3 0.1 0.0 0.5 0.5 0.9 29 H px 0.0 0.0 0.0 0.8 0.0 0.2 29 H py 0.1 0.0 0.0 0.0 0.9 0.5 30 H s 2.0 0.6 1.6 16.5 0.1 6.8 30 H pz 0.0 0.0 0.0 0.6 0.0 0.6 30 H px 0.4 0.1 0.4 2.7 0.0 1.5 30 H py 0.0 0.1 0.0 0.2 0.0 0.1 31 H s 0.5 1.3 1.9 28.1 0.3 7.0 31 H pz 0.0 0.2 0.2 4.7 0.0 0.3 31 H px 0.2 0.0 0.2 0.1 0.0 1.2 31 H py 0.1 0.0 0.1 0.9 0.0 0.6 32 H s 0.0 0.0 0.2 0.8 0.0 0.1 32 H pz 0.0 0.0 0.0 0.1 0.0 0.0 72 73 74 75 76 77 0.15245 0.15476 0.16598 0.17228 0.17425 0.18776 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.1 0.1 0.1 0.4 0.1 0 C pz 0.2 0.7 3.1 2.5 1.1 1.3 0 C px 0.4 0.1 0.1 0.2 0.7 0.1 0 C py 0.1 1.1 4.9 1.9 0.1 0.1 0 C dz2 0.0 0.1 0.0 0.6 0.0 0.0 0 C dxz 0.0 0.0 0.2 0.1 0.1 0.1 0 C dyz 0.1 0.0 0.6 0.0 0.1 0.2 0 C dx2y2 0.1 0.0 0.3 0.0 0.2 0.0 0 C dxy 0.0 0.1 0.7 0.1 0.1 0.0 1 C s 4.8 0.0 0.3 1.4 0.9 0.3 1 C pz 0.8 0.4 0.1 0.3 0.2 0.0 1 C px 0.5 0.0 0.2 0.1 0.1 0.9 1 C py 0.4 0.1 0.0 0.1 1.1 0.3 1 C dz2 0.1 0.2 0.3 0.0 0.0 0.1 1 C dxz 0.0 0.1 0.1 0.2 0.0 0.0 1 C dyz 0.0 0.1 0.3 0.0 0.1 0.1 1 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.2 1 C dxy 0.0 0.0 0.7 0.1 0.2 0.0 2 C s 0.0 0.1 0.0 0.0 0.1 0.3 2 C pz 0.5 0.3 0.9 0.1 0.3 0.2 2 C px 0.2 7.6 0.6 0.9 0.3 0.7 2 C py 0.1 0.6 5.6 2.1 1.0 0.3 2 C dz2 0.0 0.2 0.3 0.2 0.0 0.1 2 C dxz 0.0 0.1 0.2 0.0 0.1 0.0 2 C dyz 0.1 0.0 0.5 0.0 0.0 0.0 2 C dx2y2 0.0 0.7 0.1 0.1 0.0 0.0 2 C dxy 0.0 0.0 0.3 0.0 0.1 0.0 3 C s 1.5 1.2 0.2 0.2 1.5 0.2 3 C pz 0.2 2.0 0.2 2.9 1.6 1.5 3 C px 0.4 0.1 0.9 0.2 0.6 0.0 3 C py 1.0 0.3 0.1 0.6 0.4 0.0 3 C dz2 0.1 0.1 0.1 0.1 0.0 0.1 3 C dxz 0.0 0.1 0.0 0.1 0.1 0.4 3 C dyz 0.0 0.4 0.1 0.2 0.3 0.3 3 C dx2y2 0.5 0.0 0.2 0.0 0.2 0.1 3 C dxy 0.2 0.2 0.0 0.1 0.1 0.1 4 C s 0.1 0.6 0.2 0.6 0.7 0.0 4 C pz 0.6 0.2 0.1 0.1 0.2 0.5 4 C px 0.0 0.3 0.5 0.0 1.2 0.0 4 C py 3.0 2.2 0.0 0.0 0.4 0.1 4 C dz2 0.0 0.0 0.1 0.2 0.2 0.0 4 C dxz 0.0 0.0 0.0 0.1 0.1 0.3 4 C dyz 0.0 0.0 0.0 0.3 0.0 0.1 4 C dx2y2 0.0 0.2 0.1 0.0 0.3 0.0 4 C dxy 0.4 0.1 0.0 0.1 0.0 0.0 5 C s 0.1 0.3 0.0 1.0 0.9 1.3 5 C pz 1.8 0.9 0.1 0.8 0.7 0.3 5 C px 0.1 0.1 0.1 0.5 0.4 0.0 5 C py 4.2 2.3 0.1 0.0 0.6 0.0 5 C dz2 0.0 0.0 0.0 0.1 0.2 0.0 5 C dyz 0.1 0.1 0.0 0.0 0.2 0.0 5 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.3 6 C s 0.3 0.3 0.1 0.6 1.5 0.7 6 C pz 0.8 1.0 0.4 1.0 0.0 0.2 6 C px 0.2 0.2 0.1 0.6 0.6 0.1 6 C py 5.4 1.6 0.0 0.0 0.1 0.0 6 C dz2 0.2 0.0 0.0 0.1 0.1 0.1 6 C dyz 0.0 0.1 0.0 0.1 0.1 0.0 6 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 7 C s 0.2 0.0 0.1 0.3 0.1 0.1 7 C pz 0.9 0.6 0.1 0.1 0.2 0.5 7 C px 0.0 0.0 0.0 0.5 1.1 0.6 7 C py 4.7 1.2 0.0 0.3 0.4 0.0 7 C dz2 0.0 0.0 0.0 0.1 0.4 0.2 7 C dxz 0.0 0.0 0.0 0.1 0.1 0.1 7 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 7 C dx2y2 0.0 0.0 0.0 0.2 0.1 0.1 7 C dxy 0.1 0.1 0.0 0.0 0.1 0.0 8 C s 0.5 0.4 0.3 0.5 0.2 2.4 8 C pz 0.5 0.2 0.3 0.1 1.0 1.4 8 C px 0.0 0.1 0.0 0.1 1.1 0.2 8 C py 4.5 1.3 0.0 0.0 0.1 0.2 8 C dz2 0.1 0.0 0.0 0.0 0.3 0.1 8 C dyz 0.0 0.1 0.0 0.0 0.1 0.3 8 C dx2y2 0.2 0.0 0.0 0.1 0.2 0.1 9 C s 0.4 0.9 0.1 0.3 0.2 2.5 9 C pz 1.1 0.4 0.2 0.1 0.3 1.0 9 C px 0.0 0.3 0.1 0.6 0.3 0.4 9 C py 2.9 2.0 0.0 0.2 0.2 0.0 9 C dz2 0.0 0.2 0.0 0.1 0.0 0.0 9 C dyz 0.1 0.1 0.0 0.0 0.0 0.1 9 C dx2y2 0.0 0.1 0.0 0.1 0.1 0.1 10 C s 0.0 0.2 0.1 1.0 0.1 0.5 10 C pz 0.2 0.6 0.1 0.5 0.5 1.4 10 C px 0.0 0.0 0.0 0.5 0.4 0.1 10 C py 0.7 0.2 0.1 0.0 1.6 0.6 10 C dz2 0.2 0.0 0.0 0.0 0.1 0.1 10 C dxz 0.0 0.1 0.0 0.1 0.1 0.2 10 C dyz 0.2 0.1 0.1 0.1 0.0 0.6 10 C dx2y2 0.2 0.1 0.0 0.1 0.4 0.2 11 C s 0.0 0.1 0.1 0.1 0.4 0.2 11 C pz 0.4 0.0 0.8 0.0 2.0 1.9 11 C px 3.5 0.6 0.1 0.1 1.6 0.3 11 C py 0.5 0.2 0.1 0.2 0.4 0.2 11 C dxz 0.0 0.0 0.0 0.0 0.2 0.1 11 C dyz 0.1 0.0 0.1 0.0 0.1 0.6 11 C dx2y2 0.2 0.1 0.1 0.0 0.4 0.1 12 C s 0.0 0.3 0.2 0.3 0.1 1.4 12 C pz 0.4 0.2 0.1 0.2 0.0 0.6 12 C px 0.1 0.1 0.0 0.0 0.0 0.2 12 C py 0.4 0.0 0.0 0.1 0.2 0.2 12 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 13 O s 0.2 0.0 0.0 0.0 0.0 0.0 13 O pz 0.0 0.0 0.0 0.0 0.1 0.2 13 O px 0.4 0.1 0.0 0.1 0.0 0.1 14 O px 0.0 0.0 0.0 0.0 0.1 0.0 14 O py 0.1 0.0 0.0 0.0 0.1 0.2 15 H s 0.3 0.3 16.9 0.6 0.7 2.0 15 H pz 0.0 0.2 1.3 0.1 0.0 0.1 15 H px 0.0 0.0 2.3 0.1 0.0 0.5 15 H py 0.0 0.1 0.7 0.4 0.2 0.2 16 H s 0.5 2.0 1.5 6.3 3.7 1.8 16 H pz 0.0 0.5 0.1 1.3 0.6 0.2 16 H px 0.1 0.0 0.0 0.2 0.5 0.1 16 H py 0.1 0.0 1.0 0.0 0.1 0.2 17 H s 0.7 2.8 6.9 7.7 0.5 0.1 17 H pz 0.1 0.0 0.5 0.1 0.2 0.2 17 H px 0.2 0.2 0.5 0.7 0.0 0.0 17 H py 0.1 0.4 0.9 1.4 0.0 0.0 18 H s 9.4 0.6 0.2 3.4 3.4 2.1 18 H pz 0.6 0.0 0.1 0.5 0.2 0.3 18 H px 0.2 0.0 0.4 0.1 0.3 0.0 18 H py 1.7 0.2 0.1 0.3 0.4 0.5 19 H s 0.8 10.7 12.4 1.0 0.3 0.6 19 H pz 0.0 1.7 2.2 0.3 0.0 0.2 19 H px 0.0 0.0 0.4 0.3 0.2 0.0 19 H py 0.1 0.8 0.3 0.1 0.0 0.0 20 H s 0.3 0.3 9.0 6.1 4.1 1.2 20 H pz 0.2 0.0 0.5 0.0 0.0 0.0 20 H px 0.1 0.8 0.6 0.0 0.1 0.0 20 H py 0.0 0.3 1.3 1.3 0.7 0.2 21 H s 1.0 15.0 1.2 2.5 0.2 0.2 21 H pz 0.1 0.1 0.3 0.0 0.1 0.0 21 H px 0.2 3.0 0.2 0.5 0.0 0.0 21 H py 0.0 0.1 0.6 0.2 0.1 0.0 22 H s 1.3 0.7 0.2 4.9 6.0 1.7 22 H pz 0.1 0.0 0.0 0.4 0.9 0.2 22 H px 0.0 0.0 0.1 0.2 0.6 0.1 22 H py 0.2 0.1 0.1 0.6 0.4 0.1 23 H s 1.6 7.9 0.6 3.8 0.7 3.2 23 H pz 0.1 0.3 0.1 0.3 0.0 0.0 23 H px 0.0 0.7 0.1 0.2 0.0 0.4 23 H py 0.7 1.4 0.0 0.3 0.2 0.7 24 H s 0.7 0.1 0.3 6.9 6.7 2.8 24 H pz 0.0 0.0 0.0 1.3 1.5 0.4 24 H px 0.0 0.0 0.0 0.2 0.3 0.3 24 H py 0.5 0.2 0.0 0.2 0.2 0.1 25 H s 1.8 2.7 1.8 6.9 4.0 2.2 25 H pz 0.9 0.2 0.2 1.1 1.0 0.2 25 H px 0.0 0.1 0.1 0.4 0.1 0.5 25 H py 0.1 0.5 0.1 0.2 0.1 0.0 26 H s 3.3 0.0 1.0 1.2 4.7 12.0 26 H pz 1.0 0.0 0.2 0.1 1.2 2.3 26 H px 0.3 0.0 0.0 0.0 0.0 0.8 26 H py 0.1 0.1 0.0 0.0 0.3 0.5 27 H s 0.1 1.2 0.2 0.4 0.3 11.3 27 H pz 0.0 0.6 0.1 0.2 0.0 1.7 27 H px 0.0 0.0 0.0 0.1 0.0 0.9 27 H py 0.3 0.0 0.0 0.1 0.1 0.3 28 H s 1.5 1.1 0.1 2.4 3.6 1.0 28 H pz 0.3 0.1 0.0 0.2 0.6 0.1 28 H px 0.0 0.1 0.0 0.5 0.6 0.0 28 H py 0.0 0.2 0.1 0.2 0.0 0.3 29 H s 0.1 0.5 2.8 0.2 6.3 6.8 29 H pz 0.0 0.1 0.3 0.0 0.6 0.6 29 H px 0.4 0.0 0.0 0.0 0.0 0.0 29 H py 0.0 0.2 0.4 0.1 1.0 1.4 30 H s 7.8 0.8 0.1 0.8 2.6 0.4 30 H pz 0.1 0.0 0.1 0.0 0.3 0.1 30 H px 1.4 0.1 0.0 0.2 0.6 0.1 31 H s 2.6 0.2 0.4 0.1 0.5 1.2 31 H pz 0.6 0.0 0.0 0.0 0.0 0.0 31 H px 0.0 0.0 0.1 0.0 0.6 0.2 31 H py 0.3 0.0 0.0 0.0 0.0 0.3 78 79 80 81 82 83 0.19116 0.22200 0.22294 0.23304 0.24251 0.25340 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 1.2 0.7 0.1 0.3 0.5 0 C pz 0.3 0.4 1.6 0.1 0.1 0.0 0 C px 0.0 6.0 5.9 1.5 5.2 7.3 0 C py 0.0 1.1 0.2 0.1 0.3 0.9 0 C dz2 0.0 0.4 0.7 0.2 0.4 0.1 0 C dxz 0.0 0.0 1.1 0.0 0.0 0.0 0 C dyz 0.0 0.0 0.2 0.0 0.0 0.0 0 C dx2y2 0.0 0.9 0.8 0.1 0.5 2.3 0 C dxy 0.0 0.1 0.0 0.1 0.0 0.8 1 C s 0.1 0.5 12.7 0.4 0.3 3.2 1 C pz 0.0 0.2 12.7 0.1 2.2 4.8 1 C px 0.0 7.5 2.0 2.8 6.0 3.8 1 C py 0.0 1.2 0.1 3.2 0.9 13.0 1 C dz2 0.0 0.1 0.3 0.0 0.3 2.7 1 C dxz 0.0 0.0 0.7 0.0 0.0 0.0 1 C dyz 0.0 0.0 1.3 0.1 0.2 0.0 1 C dx2y2 0.0 1.0 0.2 0.9 1.5 0.1 1 C dxy 0.0 0.2 0.1 0.2 0.0 1.1 2 C s 0.0 0.0 2.4 0.0 0.2 0.4 2 C pz 0.0 0.3 12.0 0.1 2.4 5.6 2 C px 0.5 0.3 3.3 0.2 0.0 0.2 2 C py 0.1 0.5 2.7 0.2 1.1 0.2 2 C dz2 0.0 0.0 1.9 0.0 0.4 1.1 2 C dxz 0.0 0.4 1.1 0.1 0.0 0.2 2 C dyz 0.0 0.1 1.2 0.2 0.6 0.0 2 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.1 2 C dxy 0.0 0.0 0.5 0.0 0.0 0.1 3 C s 0.0 1.1 0.7 0.4 0.3 3.0 3 C pz 0.3 0.3 0.3 0.3 0.2 0.5 3 C px 0.0 2.1 0.2 0.4 2.8 2.1 3 C py 0.1 3.0 0.7 4.2 2.6 9.2 3 C dz2 0.0 1.5 0.1 0.4 0.0 0.5 3 C dxz 0.0 0.0 0.3 0.0 0.0 0.0 3 C dyz 0.0 0.2 0.6 0.1 0.2 0.0 3 C dx2y2 0.0 0.0 0.1 0.6 1.5 0.5 3 C dxy 0.0 0.0 0.0 0.1 0.1 1.2 4 C s 0.1 8.3 1.3 0.5 3.4 0.1 4 C pz 0.0 0.2 0.9 0.0 0.3 2.1 4 C px 0.1 0.0 0.1 0.2 1.3 0.1 4 C py 0.1 0.4 1.8 0.1 0.3 2.4 4 C dz2 0.0 0.3 0.0 0.1 0.2 0.0 4 C dxz 0.0 0.0 0.3 0.0 0.0 0.1 4 C dyz 0.0 1.1 0.0 0.1 0.0 0.0 4 C dx2y2 0.0 0.9 0.1 0.0 0.4 0.1 4 C dxy 0.0 0.0 0.0 0.2 0.0 1.0 5 C s 0.2 1.3 0.3 0.3 0.8 0.3 5 C pz 0.3 1.1 0.5 0.2 0.2 0.0 5 C px 0.3 0.8 0.0 0.2 0.2 0.1 5 C py 0.2 0.1 0.1 0.1 0.6 1.0 5 C dz2 0.0 0.2 0.0 0.1 0.1 0.0 5 C dxz 0.1 0.6 0.2 0.0 0.5 0.0 5 C dyz 0.0 0.0 0.0 0.0 0.0 0.4 5 C dx2y2 0.0 0.1 0.1 0.1 0.2 0.0 5 C dxy 0.1 0.1 0.0 0.0 0.1 0.0 6 C s 1.1 0.4 0.0 0.0 0.0 0.1 6 C pz 0.1 0.1 0.0 0.0 0.4 0.1 6 C px 0.1 0.6 0.1 0.3 1.2 0.0 6 C py 0.7 0.5 0.2 0.4 0.1 0.3 6 C dz2 0.2 0.0 0.0 0.0 0.3 0.0 6 C dxz 0.2 0.6 0.1 0.0 0.3 0.0 6 C dx2y2 0.0 0.1 0.0 0.2 0.2 0.0 6 C dxy 0.1 0.0 0.0 0.0 0.1 0.1 7 C s 4.5 4.5 0.5 0.4 5.0 0.0 7 C pz 0.7 0.0 0.0 0.5 0.6 0.1 7 C px 1.6 0.1 0.0 0.3 0.1 0.2 7 C py 0.5 0.5 0.1 1.8 0.2 0.4 7 C dxz 0.1 0.2 0.0 0.2 0.2 0.0 7 C dyz 0.6 0.2 0.0 0.1 0.5 0.0 7 C dx2y2 1.3 0.6 0.0 0.0 0.2 0.0 7 C dxy 0.5 0.0 0.0 0.2 0.1 0.0 8 C s 2.0 0.9 0.2 0.1 0.7 0.2 8 C pz 0.1 1.3 0.1 1.8 0.2 0.1 8 C px 0.3 0.2 0.0 0.2 1.2 0.3 8 C py 0.5 0.2 0.0 2.9 1.0 0.5 8 C dz2 0.0 0.1 0.0 0.1 0.0 0.1 8 C dxz 0.0 0.9 0.1 0.0 0.5 0.0 8 C dyz 0.4 0.0 0.0 0.1 0.1 0.0 8 C dxy 0.0 0.1 0.0 0.0 0.2 0.0 9 C s 0.0 1.0 0.2 0.0 0.1 0.5 9 C pz 0.0 0.3 0.0 0.3 0.4 0.1 9 C px 0.0 1.7 0.4 0.3 0.1 0.3 9 C py 0.1 0.8 0.7 0.6 0.1 0.9 9 C dz2 0.0 0.3 0.0 0.0 0.0 0.5 9 C dxz 0.0 0.8 0.1 0.1 0.5 0.1 9 C dyz 0.0 0.3 0.1 0.0 0.0 0.1 9 C dx2y2 0.0 0.2 0.0 0.1 0.0 0.1 9 C dxy 0.0 0.0 0.0 0.0 0.4 0.0 10 C s 10.8 0.1 0.0 0.6 0.6 0.1 10 C pz 2.5 1.0 0.0 4.0 0.1 0.1 10 C px 1.3 2.8 0.2 0.1 3.6 0.4 10 C py 2.7 0.1 0.0 9.5 4.3 0.3 10 C dz2 0.5 0.5 0.0 1.9 0.0 0.0 10 C dxz 0.3 0.2 0.0 0.2 0.1 0.0 10 C dyz 0.9 0.0 0.0 0.0 0.0 0.0 10 C dx2y2 0.0 0.2 0.0 0.5 1.3 0.1 10 C dxy 0.2 0.0 0.0 0.2 0.1 0.0 11 C s 1.9 0.0 0.0 0.6 0.4 0.0 11 C pz 0.5 0.2 0.0 0.1 0.2 0.0 11 C px 1.2 0.1 0.0 1.8 0.4 0.0 11 C py 7.5 0.1 0.0 7.7 6.1 0.5 11 C dz2 0.3 0.0 0.0 0.2 0.5 0.0 11 C dxz 0.2 0.1 0.0 0.1 0.0 0.0 11 C dyz 0.3 0.0 0.0 0.0 0.1 0.0 11 C dx2y2 0.7 0.0 0.0 1.2 1.1 0.1 11 C dxy 0.9 0.1 0.0 0.7 0.1 0.0 12 C s 13.8 3.4 0.0 11.6 1.0 0.4 12 C pz 0.3 1.1 0.0 1.8 0.6 0.2 12 C px 0.3 0.3 0.0 0.2 0.2 0.0 12 C py 2.6 0.6 0.1 0.6 0.7 0.0 12 C dz2 0.1 0.3 0.0 1.5 0.1 0.0 12 C dxz 1.0 0.1 0.0 1.3 0.2 0.1 12 C dyz 0.1 0.0 0.0 0.6 0.3 0.0 12 C dx2y2 2.5 0.4 0.0 0.8 0.0 0.0 12 C dxy 1.0 0.0 0.0 0.0 0.0 0.0 13 O s 0.7 0.7 0.0 1.9 0.0 0.1 13 O pz 0.3 0.4 0.0 1.1 0.0 0.0 13 O px 0.1 0.0 0.0 0.2 0.2 0.0 13 O py 0.4 0.0 0.0 0.3 0.6 0.1 14 O s 1.3 0.1 0.0 0.1 0.1 0.0 14 O pz 0.5 0.0 0.0 0.3 0.1 0.0 14 O px 1.3 0.0 0.0 0.0 0.1 0.0 14 O py 4.2 0.4 0.0 0.8 0.0 0.0 14 O dz2 0.2 0.0 0.0 0.2 0.0 0.0 15 H s 0.3 0.6 0.7 0.4 0.9 0.4 15 H pz 0.0 0.5 0.2 0.3 0.4 0.0 15 H px 0.1 0.3 0.2 0.1 0.3 0.4 15 H py 0.0 0.0 0.1 0.0 0.2 0.9 16 H s 0.6 1.2 0.3 0.3 0.4 0.7 16 H pz 0.1 0.5 0.1 0.2 0.1 0.0 16 H px 0.0 0.4 1.6 0.1 0.2 0.3 16 H py 0.0 0.0 0.2 0.0 0.0 0.4 17 H s 0.1 1.6 0.0 0.1 0.9 0.7 17 H pz 0.0 0.0 0.7 0.0 0.0 0.0 17 H px 0.0 0.6 0.5 0.0 0.1 1.7 17 H py 0.0 0.0 0.0 0.0 0.5 0.5 18 H s 0.0 0.0 2.5 0.1 0.2 0.2 18 H pz 0.0 0.0 0.1 0.0 0.1 1.3 18 H px 0.0 0.8 0.0 0.5 1.0 0.1 18 H py 0.0 0.1 1.1 0.2 0.0 1.0 19 H s 0.0 0.6 0.2 0.0 0.1 2.2 19 H pz 0.0 0.0 0.5 0.0 0.1 0.0 19 H px 0.0 0.0 0.5 0.1 0.0 0.6 19 H py 0.0 0.2 0.3 0.1 0.5 0.7 20 H s 0.4 0.1 0.3 0.1 0.8 0.8 20 H pz 0.0 0.2 1.4 0.2 0.6 0.1 20 H px 0.0 0.1 1.0 0.0 0.0 0.0 20 H py 0.1 0.0 0.1 0.0 0.2 0.3 21 H s 1.2 0.2 1.0 0.2 0.1 0.2 21 H pz 0.0 0.4 1.6 0.1 0.0 1.0 21 H px 0.3 0.1 0.2 0.1 0.0 0.0 21 H py 0.0 0.1 0.6 0.0 0.2 0.0 22 H s 0.7 1.2 0.1 0.4 0.5 0.3 22 H pz 0.1 0.9 0.0 0.2 0.1 0.1 22 H px 0.0 0.4 0.1 0.1 0.5 0.1 22 H py 0.1 0.2 0.5 0.4 0.5 0.3 23 H s 0.2 0.3 2.6 0.1 0.1 0.2 23 H pz 0.0 1.0 0.0 0.3 0.3 0.2 23 H px 0.0 0.6 0.6 0.0 0.3 0.6 23 H py 0.0 0.1 0.1 0.3 0.2 0.5 24 H s 0.8 0.2 0.1 0.0 0.3 0.1 24 H pz 0.2 0.4 0.0 0.0 0.0 0.0 24 H px 0.0 0.7 0.0 0.0 0.0 0.0 24 H py 0.0 0.0 0.0 0.0 0.0 0.2 25 H s 0.9 0.3 0.3 0.0 0.3 0.1 25 H pz 0.0 0.1 0.0 0.0 0.4 0.1 25 H px 0.0 0.3 0.0 0.1 0.6 0.0 25 H py 0.1 0.2 0.1 0.2 0.0 0.0 26 H s 0.8 0.4 0.0 0.0 1.1 0.1 26 H pz 0.0 0.0 0.0 0.0 0.4 0.1 26 H px 0.0 0.5 0.0 0.1 0.3 0.1 26 H py 0.0 0.0 0.0 0.1 0.2 0.0 27 H s 0.0 1.7 0.0 0.2 1.1 0.2 27 H pz 0.0 0.9 0.0 0.1 0.0 0.1 27 H px 0.0 0.5 0.0 0.0 0.1 0.0 27 H py 0.0 0.5 0.1 0.0 0.1 0.1 28 H s 1.2 0.1 0.0 0.1 0.1 0.1 28 H pz 0.0 0.2 0.0 0.9 0.0 0.0 28 H px 0.0 1.0 0.1 0.1 1.3 0.0 28 H py 0.0 0.0 0.0 1.5 0.5 0.1 29 H s 1.0 0.3 0.0 2.2 0.9 0.1 29 H pz 0.0 0.0 0.0 0.6 0.6 0.1 29 H px 0.0 0.1 0.0 0.9 0.2 0.0 29 H py 0.3 0.1 0.0 0.1 0.3 0.0 30 H s 0.9 0.1 0.0 0.7 0.6 0.1 30 H pz 0.3 0.1 0.0 0.2 0.0 0.0 30 H px 0.3 0.0 0.0 0.1 0.0 0.0 30 H py 1.4 0.0 0.0 1.2 0.4 0.0 31 H s 0.1 0.0 0.0 0.1 0.2 0.0 31 H pz 0.0 0.0 0.0 0.0 0.2 0.0 31 H px 0.5 0.0 0.0 0.2 0.1 0.0 31 H py 0.7 0.0 0.0 0.4 0.8 0.1 32 H s 2.3 0.1 0.0 1.1 0.3 0.1 32 H pz 0.7 0.0 0.0 0.0 0.0 0.0 84 85 86 87 88 89 0.26651 0.29112 0.30406 0.31597 0.32078 0.33295 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.4 0.0 0.1 0.0 0.0 0.0 0 C pz 0.0 0.1 0.0 0.0 0.2 0.2 0 C px 0.8 0.8 0.0 0.4 0.2 0.4 0 C py 2.5 0.0 1.0 0.0 0.8 0.0 0 C dz2 0.2 0.1 0.0 0.0 0.2 0.0 0 C dx2y2 0.0 0.1 0.1 0.1 0.0 0.1 1 C s 0.1 0.0 0.0 0.0 0.0 0.2 1 C pz 0.2 0.5 0.0 0.2 0.0 0.1 1 C px 0.0 0.8 0.3 0.5 0.3 0.5 1 C py 1.0 0.1 0.1 0.2 0.5 0.1 1 C dyz 0.0 0.0 0.0 0.1 0.1 0.0 1 C dx2y2 0.4 0.1 0.0 0.1 0.0 0.0 1 C dxy 0.1 0.0 0.2 0.1 0.0 0.0 2 C s 0.0 0.0 0.1 0.0 0.1 0.0 2 C pz 0.0 1.0 0.1 0.2 0.0 0.4 2 C px 0.1 0.1 0.1 0.1 0.3 0.3 2 C py 0.2 0.2 0.1 0.4 0.0 0.1 2 C dz2 0.0 0.1 0.1 0.0 0.1 0.1 2 C dyz 0.1 0.1 0.0 0.1 0.0 0.0 2 C dx2y2 0.0 0.0 0.0 0.1 0.1 0.0 3 C s 0.5 0.2 0.5 0.3 0.2 0.0 3 C pz 0.1 0.2 0.2 0.2 0.2 2.8 3 C px 9.0 0.4 3.8 0.8 1.5 0.0 3 C py 0.4 0.4 0.8 0.7 0.2 0.2 3 C dz2 0.8 0.1 0.4 0.0 0.1 0.0 3 C dxz 0.0 0.0 0.0 0.1 0.2 1.2 3 C dyz 0.0 0.1 0.0 0.1 0.0 0.1 3 C dx2y2 2.3 0.1 0.5 0.0 0.3 0.0 3 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 4 C s 6.0 1.7 0.3 0.7 1.6 0.3 4 C pz 0.2 1.2 0.4 4.4 1.2 2.4 4 C px 3.8 0.7 5.2 1.2 2.6 0.1 4 C py 0.0 0.8 0.1 1.5 0.4 0.6 4 C dz2 0.0 0.4 0.5 0.4 0.0 0.0 4 C dxz 0.0 0.1 0.0 0.3 0.4 3.6 4 C dyz 0.3 0.5 0.2 0.2 0.0 0.0 4 C dx2y2 1.1 0.0 0.4 0.2 0.0 0.0 4 C dxy 0.0 0.0 0.0 0.0 0.1 0.7 5 C s 0.4 0.2 1.1 1.4 6.1 5.2 5 C pz 0.0 1.0 1.1 0.7 1.8 1.7 5 C px 0.4 3.5 3.7 0.3 0.4 1.3 5 C py 0.0 0.2 0.2 0.1 0.3 0.9 5 C dz2 0.0 0.4 1.2 0.1 0.2 0.3 5 C dxz 0.3 0.6 0.9 1.1 1.2 0.1 5 C dyz 0.0 0.1 0.4 0.0 0.9 0.0 5 C dx2y2 0.0 0.2 0.6 0.5 1.1 1.8 5 C dxy 0.1 0.2 0.3 0.1 0.1 0.0 6 C s 0.5 3.6 4.0 0.5 4.6 3.3 6 C pz 0.5 1.1 1.7 1.8 1.7 0.7 6 C px 0.5 1.1 0.6 1.3 2.9 2.1 6 C py 0.1 0.6 0.5 0.4 1.1 0.1 6 C dz2 0.0 0.2 0.0 0.1 1.6 0.3 6 C dxz 0.0 0.6 1.0 1.1 0.7 0.1 6 C dyz 0.0 0.2 0.3 0.0 2.2 0.3 6 C dx2y2 0.0 1.0 1.2 0.0 0.2 1.8 6 C dxy 0.0 0.3 0.5 0.2 0.2 0.0 7 C s 2.2 1.9 3.8 2.4 3.7 0.4 7 C pz 0.4 2.4 0.5 5.7 1.7 0.6 7 C px 3.3 1.9 0.0 0.5 4.7 0.0 7 C py 0.7 0.6 0.8 1.8 0.1 0.3 7 C dz2 0.0 0.8 0.0 0.2 0.6 0.0 7 C dxz 0.7 0.1 1.4 1.1 0.0 0.7 7 C dyz 0.1 1.0 0.3 0.3 0.1 0.0 7 C dx2y2 0.8 0.0 0.5 0.0 0.7 0.1 7 C dxy 0.0 0.2 0.1 0.1 0.0 0.5 8 C s 2.4 0.0 0.2 10.7 1.3 4.2 8 C pz 0.7 0.8 0.4 2.7 0.4 0.5 8 C px 0.3 4.6 1.3 0.6 0.1 4.2 8 C py 0.3 0.2 0.1 0.5 0.3 0.2 8 C dz2 0.2 0.7 0.1 0.0 0.8 0.6 8 C dxz 0.0 0.4 0.1 2.7 0.0 0.1 8 C dyz 0.1 0.3 0.4 0.7 0.6 0.1 8 C dx2y2 0.3 0.7 0.0 2.4 0.0 1.6 8 C dxy 0.0 0.2 0.1 0.2 0.0 0.1 9 C s 0.9 2.3 0.3 2.9 0.2 5.3 9 C pz 0.4 0.8 0.6 3.0 0.2 0.9 9 C px 0.2 2.2 0.1 3.8 0.0 3.5 9 C py 0.1 0.1 0.1 0.8 0.0 0.3 9 C dz2 0.0 0.0 0.4 1.1 0.2 0.6 9 C dxz 0.1 0.3 0.0 2.0 0.0 0.2 9 C dyz 0.0 0.1 0.2 1.0 0.3 0.1 9 C dx2y2 0.3 0.6 0.1 0.1 0.0 3.3 9 C dxy 0.1 0.2 0.0 0.4 0.0 0.2 10 C s 0.4 0.6 2.5 0.5 1.1 1.0 10 C pz 1.9 1.2 4.0 0.1 1.2 1.7 10 C px 11.5 1.8 0.9 0.5 3.1 0.6 10 C py 0.1 1.1 1.1 0.7 0.5 1.3 10 C dz2 1.4 0.0 0.2 0.0 0.1 0.4 10 C dxz 0.5 0.0 0.9 0.5 0.0 0.0 10 C dyz 0.2 1.2 0.5 0.0 0.0 0.3 10 C dx2y2 1.4 0.1 0.1 0.0 0.6 0.0 10 C dxy 0.0 0.3 0.0 0.0 0.0 0.3 11 C s 0.1 0.1 0.0 0.0 0.1 0.0 11 C pz 0.0 1.5 1.0 0.2 0.0 0.3 11 C px 0.4 0.1 0.2 0.9 1.5 0.5 11 C py 1.7 0.8 0.0 1.1 1.0 0.6 11 C dz2 0.5 0.3 0.0 0.3 0.5 0.0 11 C dyz 0.2 0.5 0.3 0.1 0.0 0.5 11 C dx2y2 0.3 0.0 0.0 0.0 0.0 0.3 11 C dxy 0.2 0.4 0.0 0.1 0.0 0.0 12 C s 2.5 2.7 5.3 0.6 1.9 1.5 12 C pz 2.4 5.9 5.4 0.3 1.3 3.2 12 C px 0.4 0.1 2.5 1.2 2.7 1.1 12 C py 1.7 5.7 2.4 1.9 3.2 0.4 12 C dz2 0.3 0.3 0.0 0.0 0.0 0.0 12 C dyz 0.1 0.4 0.5 0.0 0.2 0.5 12 C dx2y2 0.1 0.3 0.7 0.3 0.8 0.0 12 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 13 O s 0.1 2.2 1.4 0.4 0.6 0.5 13 O pz 0.8 0.1 0.0 0.0 0.1 0.1 13 O px 0.1 0.2 0.3 0.1 0.5 0.1 13 O py 0.6 0.2 1.3 0.1 1.0 0.4 13 O dz2 0.1 0.0 0.1 0.0 0.1 0.1 14 O s 0.1 1.2 0.4 0.1 1.4 0.0 14 O pz 0.1 0.6 0.1 0.1 0.1 0.1 14 O px 0.1 0.1 0.0 0.0 0.0 0.0 14 O py 0.1 0.9 1.2 0.8 2.5 0.0 14 O dyz 0.0 0.1 0.2 0.0 0.1 0.1 14 O dx2y2 0.0 0.1 0.0 0.1 0.1 0.0 15 H s 0.2 0.1 0.4 0.2 0.1 0.1 16 H s 0.2 0.2 0.1 0.1 0.3 0.0 17 H s 1.6 0.1 0.7 0.1 0.3 0.0 17 H py 0.2 0.1 0.0 0.0 0.0 0.0 18 H s 0.6 0.1 0.2 0.1 0.2 0.0 18 H pz 0.3 0.0 0.1 0.0 0.2 0.1 18 H px 0.0 0.2 0.1 0.1 0.0 0.0 18 H py 0.1 0.2 0.0 0.0 0.0 0.0 19 H s 0.4 0.1 0.0 0.1 0.2 0.1 19 H px 0.0 0.0 0.0 0.0 0.1 0.0 19 H py 0.0 0.1 0.0 0.0 0.0 0.0 20 H s 0.6 0.1 0.1 0.4 0.1 0.1 20 H pz 0.0 0.1 0.1 0.1 0.0 0.0 21 H s 0.0 0.0 0.2 0.4 0.6 0.2 21 H pz 0.0 0.1 0.0 0.0 0.0 0.1 21 H px 0.0 0.0 0.1 0.1 0.3 0.0 21 H py 0.1 0.0 0.0 0.0 0.0 0.0 22 H s 0.3 0.3 0.4 0.0 0.4 2.9 22 H pz 0.3 0.0 0.2 0.1 0.2 0.1 22 H px 1.3 0.0 0.3 0.0 0.1 0.1 22 H py 0.1 0.1 0.0 0.1 0.2 0.1 23 H s 0.4 0.2 0.9 1.5 0.5 3.3 23 H pz 0.1 0.0 0.5 0.1 0.0 0.1 23 H px 1.5 0.1 0.1 0.1 0.1 0.1 23 H py 0.1 0.0 0.1 0.1 0.0 0.2 24 H s 2.3 0.1 0.0 2.4 0.7 0.7 24 H pz 0.7 0.2 0.2 0.0 0.0 0.2 24 H px 0.1 2.3 2.0 0.1 0.4 0.3 24 H py 0.2 0.0 0.0 0.0 0.0 0.0 25 H s 1.9 1.3 0.6 0.9 0.7 1.9 25 H pz 0.4 0.0 0.0 0.0 0.3 0.2 25 H px 0.0 0.2 0.0 1.3 2.3 0.5 25 H py 0.2 0.0 0.1 0.0 0.3 0.0 26 H s 0.3 0.1 1.1 0.3 4.1 1.1 26 H pz 0.0 0.5 0.5 0.0 0.0 0.3 26 H px 0.1 2.8 0.1 0.4 0.2 1.1 26 H py 0.0 0.2 0.3 0.0 0.0 0.0 27 H s 0.1 0.3 2.9 0.3 0.6 0.6 27 H pz 0.1 0.1 0.1 0.3 0.0 0.5 27 H px 0.0 0.0 0.4 3.4 0.0 0.8 27 H py 0.0 0.0 0.0 0.2 0.0 0.1 28 H s 0.9 2.1 1.8 1.7 0.7 0.2 28 H pz 1.3 0.1 0.8 0.0 0.0 0.1 28 H px 1.6 0.3 0.0 0.1 0.0 0.0 28 H py 0.1 0.0 0.1 0.0 0.3 0.3 29 H s 0.4 0.2 1.0 0.3 0.4 0.5 29 H pz 0.4 0.1 0.1 0.2 0.3 0.0 29 H px 0.1 0.1 0.0 0.0 0.2 0.0 29 H py 0.2 0.3 0.0 0.0 0.0 0.0 30 H s 0.2 0.5 0.2 0.3 0.6 0.8 30 H py 0.0 0.1 0.0 0.1 0.0 0.0 31 H s 0.1 3.4 0.5 0.4 0.6 0.9 31 H pz 0.3 0.0 0.0 0.1 0.4 0.0 31 H px 0.0 0.0 0.0 0.0 0.1 0.0 31 H py 0.7 0.0 0.1 0.2 0.0 0.2 32 H s 0.1 0.2 0.5 0.1 0.2 0.2 32 H py 0.1 0.5 0.3 0.0 0.1 0.4 90 91 92 93 94 95 0.34466 0.36868 0.38776 0.39606 0.40697 0.42650 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.2 0.4 0.3 0.5 0.0 0 C pz 0.4 1.0 4.1 0.2 8.5 1.2 0 C px 0.4 0.6 1.8 3.7 0.3 1.2 0 C py 0.1 0.4 0.0 0.0 0.8 0.4 0 C dz2 0.1 0.0 0.2 0.0 1.6 0.0 0 C dxz 0.0 0.0 0.2 0.0 1.3 0.4 0 C dyz 0.0 0.1 0.6 0.0 0.8 0.4 0 C dx2y2 0.1 0.1 0.1 0.5 0.2 0.1 0 C dxy 0.0 0.2 0.0 0.1 0.0 0.0 1 C pz 0.6 0.3 0.2 0.1 1.8 0.5 1 C px 0.6 0.3 0.6 3.3 0.2 0.8 1 C py 0.4 0.5 0.0 1.2 0.2 0.1 1 C dz2 0.1 0.3 0.1 0.7 0.1 0.4 1 C dxz 0.0 0.0 0.3 0.0 1.5 0.1 1 C dyz 0.0 0.0 0.3 0.4 1.3 0.0 1 C dx2y2 0.1 0.0 0.3 0.0 0.1 0.0 1 C dxy 0.0 0.2 0.0 0.2 0.0 0.0 2 C s 0.0 0.0 0.1 0.0 2.6 0.1 2 C pz 1.4 1.2 0.1 1.6 3.6 2.1 2 C px 0.3 0.6 5.4 0.2 7.4 1.0 2 C py 0.0 0.3 7.4 0.9 5.8 0.1 2 C dz2 0.0 0.0 0.0 0.2 0.9 0.0 2 C dxz 0.1 0.1 0.0 0.2 0.5 0.1 2 C dyz 0.3 0.2 0.1 0.5 0.5 0.1 2 C dx2y2 0.1 0.3 2.8 0.0 0.7 0.0 2 C dxy 0.0 0.0 0.6 0.1 0.4 0.0 3 C s 0.7 0.3 0.9 0.6 0.1 0.0 3 C pz 0.2 0.4 2.6 0.6 1.4 0.2 3 C px 0.8 1.2 0.4 1.0 1.6 0.0 3 C py 1.0 1.1 1.1 1.1 0.3 0.2 3 C dz2 0.0 0.3 0.3 0.0 0.4 0.0 3 C dxz 0.0 0.0 0.1 0.2 0.0 0.1 3 C dyz 0.1 0.0 0.4 0.3 0.6 0.0 3 C dx2y2 0.0 0.3 0.0 0.1 0.0 0.0 3 C dxy 0.0 0.0 0.0 0.2 0.0 0.1 4 C s 2.6 3.2 2.5 6.8 1.8 1.3 4 C pz 0.2 0.1 1.7 1.2 0.0 0.0 4 C px 1.2 2.4 0.3 0.1 0.2 0.0 4 C py 0.2 0.3 0.0 0.1 0.1 0.0 4 C dz2 0.6 0.5 0.1 0.0 0.0 0.0 4 C dxz 0.0 0.0 0.0 0.3 0.0 0.0 4 C dyz 0.7 0.8 0.0 0.0 0.1 0.0 4 C dx2y2 0.0 0.0 0.3 0.3 0.4 0.0 5 C s 0.8 4.6 0.0 11.0 0.8 4.1 5 C pz 0.2 0.2 0.0 0.1 0.5 1.4 5 C px 2.4 2.6 0.3 0.3 0.3 5.4 5 C py 0.2 0.2 0.1 0.0 0.5 0.2 5 C dz2 0.4 0.3 0.1 0.6 0.0 0.0 5 C dxz 0.0 0.0 0.0 0.0 0.0 0.8 5 C dyz 0.0 0.1 0.0 1.9 0.1 0.3 5 C dx2y2 0.9 0.5 0.1 0.8 0.1 0.8 5 C dxy 0.0 0.0 0.0 0.1 0.0 0.3 6 C s 0.4 4.3 0.8 2.6 0.5 10.8 6 C pz 0.1 0.3 0.4 0.4 0.3 0.9 6 C px 2.5 1.4 0.1 0.6 0.3 1.7 6 C py 0.3 0.0 0.1 0.2 0.2 0.2 6 C dz2 0.2 0.6 0.1 0.0 0.0 0.1 6 C dxz 0.1 0.0 0.0 0.2 0.0 0.9 6 C dyz 0.0 0.0 0.0 0.0 0.1 1.2 6 C dx2y2 0.2 1.3 0.0 0.1 0.1 1.7 7 C s 3.1 5.9 3.1 1.7 0.0 0.3 7 C pz 0.1 0.4 0.8 0.7 0.5 0.6 7 C px 0.2 4.4 0.0 0.5 0.0 0.2 7 C py 0.0 0.1 0.3 0.9 0.3 0.1 7 C dz2 0.1 1.0 0.0 0.0 0.0 0.0 7 C dxz 0.0 0.3 0.4 0.4 0.1 0.0 7 C dyz 0.4 1.0 0.0 0.0 0.0 0.0 7 C dx2y2 0.1 0.0 0.0 0.1 0.0 0.1 7 C dxy 0.0 0.1 0.2 0.3 0.0 0.0 8 C s 0.3 5.1 1.8 2.6 0.3 6.5 8 C pz 0.4 1.8 0.3 0.2 0.2 0.5 8 C px 1.5 0.8 0.2 0.8 0.2 3.2 8 C py 0.2 0.3 0.0 0.3 1.0 0.2 8 C dz2 0.1 0.3 0.0 0.4 0.0 0.0 8 C dxz 0.3 0.2 0.1 0.2 0.1 0.1 8 C dyz 0.1 0.0 0.3 0.4 0.0 0.4 8 C dx2y2 0.0 0.9 0.6 0.0 0.0 1.0 8 C dxy 0.2 0.2 0.0 0.1 0.0 0.1 9 C s 2.1 4.3 4.7 0.1 0.4 8.1 9 C pz 1.0 1.3 0.1 0.6 0.3 0.1 9 C px 0.5 1.0 2.0 0.5 1.2 2.9 9 C py 0.0 0.1 2.6 1.0 0.0 1.1 9 C dz2 0.1 0.3 0.4 0.1 0.2 0.0 9 C dxz 0.3 0.2 0.1 0.4 0.0 0.1 9 C dyz 0.1 0.0 1.6 0.1 0.2 0.5 9 C dx2y2 0.6 0.2 0.5 0.0 0.0 1.6 9 C dxy 0.2 0.0 0.0 0.1 0.0 0.0 10 C s 1.3 0.3 0.3 0.1 0.0 0.1 10 C pz 0.6 0.1 0.1 0.3 0.1 0.2 10 C px 0.2 3.0 0.1 0.5 0.0 0.3 10 C py 0.8 0.0 0.7 0.1 0.0 0.1 10 C dz2 0.5 0.7 0.0 0.2 0.0 0.1 10 C dxz 0.0 0.1 0.2 0.0 0.1 0.2 10 C dyz 0.0 0.3 0.1 0.1 0.0 0.1 10 C dx2y2 0.7 0.3 0.2 0.2 0.0 0.0 10 C dxy 0.1 0.1 0.0 0.4 0.0 0.2 11 C s 0.9 0.6 0.0 0.1 0.0 0.0 11 C pz 1.0 1.4 0.4 0.0 0.0 0.1 11 C px 0.2 1.3 0.7 4.3 0.1 0.5 11 C py 5.2 0.4 1.1 0.1 0.1 0.1 11 C dz2 0.7 0.0 0.4 0.6 0.0 0.2 11 C dxz 0.3 0.0 0.0 0.0 0.0 0.0 11 C dyz 0.0 0.0 0.2 0.0 0.0 0.0 11 C dx2y2 0.0 0.3 0.0 0.8 0.0 0.2 11 C dxy 0.5 0.1 0.1 0.1 0.0 0.0 12 C s 1.8 2.6 0.9 0.1 0.4 0.9 12 C pz 1.3 0.8 0.3 0.6 0.1 0.1 12 C px 2.1 0.3 0.3 3.0 0.1 0.2 12 C py 15.7 3.3 1.4 0.2 0.6 0.9 12 C dz2 1.1 0.6 0.0 0.0 0.0 0.0 12 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 12 C dyz 0.1 0.1 0.0 0.0 0.0 0.0 12 C dx2y2 1.2 0.0 0.0 0.0 0.0 0.0 12 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 13 O s 1.3 0.7 0.0 0.0 0.0 0.1 13 O pz 0.7 0.3 0.0 0.0 0.0 0.0 13 O px 0.3 0.3 0.0 0.1 0.0 0.0 13 O py 2.2 0.1 0.0 0.0 0.1 0.1 13 O dz2 0.2 0.0 0.0 0.0 0.0 0.0 13 O dyz 0.2 0.0 0.0 0.0 0.0 0.0 13 O dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 14 O s 3.7 0.4 0.0 0.0 0.0 0.0 14 O pz 0.3 0.0 0.0 0.0 0.0 0.0 14 O px 0.1 0.1 0.1 0.0 0.0 0.0 14 O py 5.4 0.9 0.2 0.0 0.2 0.4 14 O dz2 0.2 0.1 0.0 0.0 0.0 0.1 14 O dx2y2 0.6 0.2 0.1 0.0 0.1 0.1 15 H s 0.1 0.4 1.1 0.2 2.6 2.2 15 H pz 0.1 0.1 0.0 0.0 0.4 0.0 15 H px 0.0 0.0 0.0 0.3 0.0 0.0 15 H py 0.0 0.0 0.1 0.1 0.4 0.0 16 H s 0.3 0.2 2.7 0.0 9.4 0.8 16 H pz 0.0 0.0 0.1 0.0 0.0 0.0 16 H px 0.1 0.1 0.0 0.2 0.2 0.2 17 H s 0.0 0.8 0.1 1.0 2.1 0.0 17 H pz 0.0 0.1 0.4 0.0 0.7 0.2 18 H s 0.1 0.5 0.0 1.6 4.3 0.2 18 H pz 0.0 0.0 0.0 0.4 0.0 0.0 18 H px 0.1 0.1 0.0 0.1 0.1 0.2 18 H py 0.3 0.2 0.0 0.0 0.1 0.1 19 H s 0.8 0.6 0.1 2.4 4.6 0.4 19 H px 0.0 0.1 0.8 0.0 0.2 0.0 19 H py 0.1 0.1 0.4 0.0 0.0 0.0 20 H s 0.0 0.2 7.7 0.8 0.7 0.0 20 H pz 0.2 0.1 0.0 0.1 0.1 0.0 20 H px 0.0 0.1 0.2 0.0 0.8 0.0 20 H py 0.0 0.0 0.0 0.0 0.1 0.0 21 H s 0.1 0.6 4.6 0.3 6.2 0.3 21 H pz 0.2 0.1 0.0 0.3 0.0 0.2 21 H px 0.0 0.1 0.0 0.1 0.0 0.2 21 H py 0.0 0.0 0.9 0.0 0.5 0.0 22 H s 0.0 0.5 2.8 0.6 1.8 0.2 22 H pz 0.0 0.0 0.1 0.0 0.0 0.0 22 H px 0.0 0.1 0.0 0.1 0.1 0.0 23 H s 0.6 0.5 0.4 1.3 0.7 0.0 23 H pz 0.0 0.2 0.1 0.1 0.1 0.0 23 H px 0.1 0.0 0.0 0.0 0.0 0.1 23 H py 0.0 0.0 0.0 0.0 0.2 0.0 24 H s 0.2 0.6 0.1 7.0 0.7 3.0 24 H pz 0.2 0.0 0.0 0.1 0.1 0.0 24 H px 0.9 0.2 0.0 0.0 0.1 0.5 25 H s 0.1 0.6 0.3 0.2 0.4 8.4 25 H pz 0.3 0.0 0.0 0.0 0.0 0.0 25 H px 0.5 0.4 0.0 0.0 0.0 0.3 26 H s 0.1 0.9 0.4 3.2 0.0 1.3 26 H pz 0.1 0.0 0.1 0.1 0.0 0.0 26 H px 0.6 0.8 0.0 0.1 0.0 0.1 27 H s 0.6 0.3 5.7 0.1 0.8 2.1 27 H pz 0.0 0.0 0.3 0.0 0.1 0.0 27 H px 0.1 0.2 0.0 0.1 0.1 0.3 27 H py 0.0 0.0 0.2 0.0 0.1 0.0 28 H s 0.8 1.6 0.0 1.4 0.3 1.1 28 H pz 0.2 0.1 0.0 0.0 0.0 0.1 28 H px 0.0 0.1 0.1 0.0 0.0 0.0 28 H py 0.2 0.1 0.2 0.0 0.0 0.0 29 H s 0.3 1.0 1.3 0.7 0.0 0.3 29 H pz 0.2 0.1 0.0 0.0 0.0 0.0 29 H px 0.0 0.0 0.0 0.4 0.0 0.1 30 H s 0.6 1.1 0.4 4.0 0.1 0.9 30 H pz 0.2 0.0 0.0 0.0 0.0 0.0 30 H py 0.4 0.0 0.1 0.1 0.0 0.0 31 H s 2.3 0.0 0.1 0.8 0.0 0.2 31 H pz 0.0 0.0 0.2 0.0 0.0 0.1 31 H px 0.0 0.0 0.0 0.3 0.0 0.0 31 H py 0.3 0.0 0.1 0.0 0.0 0.0 32 H py 0.4 0.4 0.2 0.0 0.0 0.0 96 97 98 99 100 101 0.42951 0.43596 0.44447 0.45266 0.46135 0.46549 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.2 1.4 0.1 0.1 0.0 0 C pz 0.6 0.1 0.6 0.3 0.0 0.0 0 C px 0.7 0.8 11.7 0.4 0.4 0.1 0 C py 6.1 0.2 1.3 2.2 0.1 0.1 0 C dz2 0.5 0.1 0.2 0.3 0.1 0.0 0 C dxz 0.5 0.0 0.4 0.0 0.0 0.0 0 C dyz 0.8 0.0 0.4 0.2 0.0 0.0 0 C dx2y2 0.1 0.0 0.3 0.2 0.0 0.1 0 C dxy 1.0 0.3 0.1 0.5 0.1 0.0 1 C s 0.1 0.2 0.0 0.1 0.1 0.0 1 C pz 1.6 0.6 0.8 0.7 0.2 0.6 1 C px 0.3 0.1 3.3 0.2 0.1 0.4 1 C py 0.3 3.0 0.1 0.6 0.6 1.1 1 C dz2 0.0 0.5 1.1 0.5 0.1 0.0 1 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 1 C dyz 0.8 0.1 0.0 0.1 0.0 0.1 1 C dx2y2 0.0 0.5 0.9 0.0 0.2 0.1 1 C dxy 0.6 0.1 0.0 0.2 0.1 0.0 2 C s 0.3 0.3 1.0 0.5 0.1 0.1 2 C pz 2.2 2.8 5.8 3.0 0.4 1.0 2 C px 0.0 0.2 1.1 0.1 0.0 0.3 2 C py 0.5 2.0 0.4 0.3 0.0 0.1 2 C dz2 0.4 0.1 0.0 0.0 0.0 0.0 2 C dxz 0.1 0.1 0.7 0.1 0.0 0.1 2 C dyz 0.0 0.8 0.5 0.1 0.1 0.2 2 C dx2y2 0.2 0.5 0.2 0.0 0.1 0.0 2 C dxy 0.0 0.4 0.0 0.0 0.0 0.1 3 C s 0.3 0.5 0.4 0.8 0.5 0.0 3 C pz 0.6 0.1 0.1 0.0 0.0 0.1 3 C px 7.2 0.4 0.3 5.3 0.4 0.4 3 C py 2.0 7.4 0.3 1.9 1.2 0.9 3 C dz2 0.0 0.6 0.3 0.0 0.2 0.2 3 C dxz 0.1 0.3 0.0 0.0 0.1 0.4 3 C dyz 0.5 0.4 0.0 0.3 0.2 0.2 3 C dx2y2 0.2 0.1 0.1 0.1 0.0 0.0 3 C dxy 0.0 0.4 0.1 0.0 0.2 0.0 4 C s 0.5 0.1 0.4 2.0 0.9 0.3 4 C pz 0.5 0.5 0.0 0.5 0.3 1.8 4 C px 0.7 0.2 1.8 1.0 0.8 0.0 4 C py 1.4 1.1 4.0 0.2 0.1 1.5 4 C dz2 0.3 0.0 0.1 0.1 0.1 0.0 4 C dxz 0.0 0.3 0.1 0.2 0.1 0.6 4 C dyz 0.0 0.0 0.1 0.1 0.1 0.1 4 C dx2y2 1.0 0.0 0.0 0.9 0.0 0.1 4 C dxy 0.1 0.4 0.0 0.0 0.2 0.0 5 C s 0.4 1.0 0.6 3.2 0.8 2.9 5 C pz 0.2 0.7 0.1 0.2 0.4 0.1 5 C px 1.1 2.0 0.9 0.0 0.2 0.2 5 C py 0.9 0.1 2.7 0.3 0.1 0.3 5 C dz2 0.2 0.1 0.2 0.0 0.1 0.1 5 C dxz 0.3 0.3 0.1 0.1 0.1 0.0 5 C dyz 0.4 0.1 0.0 0.5 0.2 0.4 5 C dx2y2 0.1 0.2 0.1 1.5 0.0 0.8 6 C s 2.4 1.3 2.3 3.9 0.9 1.3 6 C pz 0.5 0.8 0.2 0.3 0.6 1.0 6 C px 0.3 1.1 0.2 2.4 0.4 3.2 6 C py 0.1 1.3 0.0 1.8 1.7 0.4 6 C dz2 0.0 0.5 0.1 1.0 0.2 0.3 6 C dxz 0.3 0.3 0.3 0.1 0.2 0.0 6 C dyz 0.1 0.0 0.1 1.4 0.5 0.7 6 C dx2y2 0.5 0.2 0.2 0.4 0.0 0.0 7 C s 0.8 0.3 0.6 2.4 1.6 0.9 7 C pz 0.0 0.8 0.0 0.1 0.1 2.5 7 C px 0.8 1.3 0.3 0.7 0.7 1.0 7 C py 2.0 1.4 2.8 4.9 1.1 0.0 7 C dz2 0.2 0.1 0.0 0.5 0.1 0.0 7 C dxz 0.0 0.5 0.0 0.0 0.2 0.0 7 C dyz 0.2 0.0 0.0 0.6 0.5 0.1 7 C dx2y2 0.0 0.1 0.2 0.0 0.5 0.1 7 C dxy 0.0 0.4 0.0 0.1 0.0 0.0 8 C s 0.6 0.1 0.5 2.1 4.1 0.0 8 C pz 0.2 1.0 0.3 3.5 0.3 0.5 8 C px 0.3 3.2 1.9 0.0 2.7 3.8 8 C py 2.7 0.0 1.3 2.7 0.3 2.1 8 C dz2 0.1 0.0 0.1 0.1 0.0 0.1 8 C dxz 0.7 0.2 0.2 0.1 0.0 0.0 8 C dyz 0.2 0.0 0.0 0.4 0.9 0.1 8 C dx2y2 0.2 0.0 0.0 0.0 1.7 0.1 8 C dxy 0.1 0.0 0.0 0.1 0.2 0.0 9 C s 1.5 0.3 3.4 1.0 2.0 0.3 9 C pz 0.3 2.2 0.6 0.3 0.6 0.7 9 C px 0.2 2.0 0.3 0.3 2.6 0.8 9 C py 3.6 1.6 0.2 0.6 0.0 0.7 9 C dz2 0.4 0.4 0.0 0.0 0.3 0.1 9 C dxz 1.0 0.3 0.1 0.0 0.0 0.3 9 C dyz 0.3 0.0 0.2 0.2 0.2 0.1 9 C dx2y2 0.1 0.5 0.9 0.2 0.0 0.1 9 C dxy 0.1 0.0 0.1 0.1 0.0 0.2 10 C s 0.0 0.1 0.4 0.3 4.0 0.7 10 C pz 0.0 0.1 0.2 0.0 3.7 1.7 10 C px 0.3 2.4 0.4 0.1 0.8 0.5 10 C py 0.1 2.8 0.1 0.4 3.0 0.7 10 C dxz 0.0 0.3 0.0 0.0 0.0 0.0 10 C dyz 0.1 0.1 0.2 0.1 0.0 0.1 10 C dx2y2 0.1 0.9 0.0 0.2 0.4 0.1 10 C dxy 0.0 0.1 0.2 0.0 0.1 0.0 11 C s 0.0 0.3 0.1 0.4 0.1 0.0 11 C pz 0.3 2.9 0.4 0.0 2.3 9.0 11 C px 0.7 0.2 3.6 1.5 0.2 0.0 11 C py 0.4 5.4 0.3 0.6 5.9 0.4 11 C dz2 0.2 0.1 0.5 0.0 0.2 0.0 11 C dxz 0.0 0.3 0.0 0.0 0.4 1.9 11 C dyz 0.2 0.6 0.3 0.1 0.3 0.9 11 C dx2y2 0.2 0.1 0.8 0.1 0.0 0.0 11 C dxy 0.0 0.3 0.0 0.0 0.3 0.0 12 C s 2.2 0.5 2.7 2.4 3.4 0.7 12 C pz 0.2 0.0 0.2 0.4 3.3 5.6 12 C px 0.0 0.4 0.3 0.7 0.4 6.0 12 C py 1.0 0.2 0.6 2.4 2.8 5.9 12 C dxz 0.0 0.0 0.0 0.1 0.2 0.0 12 C dyz 0.1 0.0 0.1 0.2 1.3 0.1 12 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 13 O s 0.2 0.1 0.2 0.1 0.3 0.0 13 O pz 0.1 0.0 0.1 0.4 0.2 0.3 13 O px 0.0 0.2 0.1 0.0 0.0 0.8 13 O py 0.1 0.0 0.1 0.1 1.1 0.9 13 O dyz 0.0 0.0 0.0 0.1 0.2 0.0 14 O s 0.0 0.1 0.0 0.0 0.5 0.0 14 O pz 0.0 0.2 0.0 0.1 0.5 0.2 14 O px 0.0 0.1 0.0 0.1 0.2 0.0 14 O py 0.6 0.1 0.5 0.7 1.0 0.5 14 O dz2 0.1 0.0 0.1 0.1 0.4 0.3 14 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 14 O dyz 0.0 0.0 0.0 0.1 0.6 0.0 14 O dx2y2 0.2 0.0 0.2 0.2 0.3 0.1 15 H s 5.9 0.6 3.4 0.9 0.3 0.0 15 H pz 0.1 0.0 0.1 0.0 0.0 0.0 15 H px 0.0 0.0 0.2 0.0 0.0 0.0 15 H py 0.2 0.0 0.0 0.1 0.0 0.0 16 H s 0.0 0.1 0.0 0.2 0.1 0.0 16 H pz 0.1 0.0 0.2 0.1 0.0 0.0 16 H px 0.2 0.0 0.4 0.1 0.0 0.0 16 H py 0.7 0.0 0.1 0.4 0.0 0.0 17 H s 3.7 0.5 0.0 3.2 0.3 0.2 17 H pz 0.1 0.0 0.1 0.1 0.0 0.0 17 H px 0.1 0.2 0.1 0.1 0.1 0.0 17 H py 0.1 0.0 0.1 0.0 0.0 0.0 18 H s 3.2 0.8 0.3 0.3 0.1 0.1 18 H pz 0.0 0.4 0.6 0.2 0.1 0.1 18 H px 0.3 0.1 1.1 0.0 0.1 0.0 18 H py 0.1 0.4 0.0 0.0 0.1 0.2 19 H s 0.0 3.3 3.9 0.8 0.1 0.8 19 H pz 0.2 0.0 0.0 0.0 0.0 0.0 19 H px 0.0 0.1 0.0 0.0 0.0 0.0 19 H py 0.2 0.0 0.0 0.0 0.0 0.0 20 H s 1.2 2.4 0.1 0.2 0.1 0.0 20 H pz 0.0 0.4 0.2 0.1 0.0 0.2 20 H py 0.1 0.0 0.1 0.0 0.0 0.0 21 H s 0.0 0.4 0.8 0.0 0.2 0.1 21 H pz 0.1 0.1 0.5 0.2 0.0 0.0 21 H px 0.0 0.2 0.2 0.1 0.0 0.1 21 H py 0.0 0.3 0.0 0.0 0.0 0.1 22 H s 0.6 0.0 0.9 0.3 0.0 0.5 22 H pz 0.0 0.1 0.1 0.0 0.2 0.0 22 H px 0.1 0.1 0.0 0.0 0.0 0.0 22 H py 0.1 0.5 0.0 0.4 0.1 0.5 23 H s 1.6 3.2 0.2 0.0 1.6 0.2 23 H pz 0.0 0.3 0.0 0.0 0.2 0.1 23 H px 0.1 0.2 0.0 0.0 0.1 0.0 23 H py 0.2 0.2 0.0 0.0 0.0 0.0 24 H s 2.6 2.0 0.4 1.4 0.6 2.3 24 H pz 0.1 0.1 0.1 0.3 0.0 0.2 25 H s 0.1 1.2 0.0 8.3 2.8 1.3 25 H pz 0.0 0.1 0.0 0.6 0.2 0.3 25 H px 0.0 0.2 0.1 0.0 0.0 0.3 25 H py 0.0 0.0 0.0 0.1 0.1 0.1 26 H s 3.3 0.3 0.7 3.1 4.0 0.5 26 H pz 0.0 0.0 0.1 0.0 0.1 0.2 26 H px 0.1 0.1 0.0 0.0 0.5 0.8 26 H py 0.0 0.0 0.0 0.1 0.1 0.1 27 H s 5.4 0.6 0.2 0.1 1.7 0.0 27 H pz 0.0 0.0 0.0 0.0 0.1 0.1 27 H px 0.1 1.0 0.1 0.0 0.0 0.5 28 H s 0.7 0.0 1.9 0.8 0.3 0.2 28 H pz 0.1 0.0 0.2 0.2 0.0 0.1 28 H px 0.1 0.8 0.0 0.3 0.0 0.0 28 H py 0.1 0.9 0.1 0.0 0.7 0.1 29 H s 1.0 3.4 1.9 0.1 3.1 4.4 29 H px 0.1 0.2 0.4 0.1 0.1 0.6 29 H py 0.0 0.1 0.0 0.0 0.0 0.2 30 H s 0.9 0.0 3.4 0.4 0.3 0.1 30 H pz 0.0 0.3 0.0 0.0 0.5 2.1 30 H py 0.0 0.5 0.0 0.0 0.3 0.0 31 H s 0.0 0.2 0.0 0.2 0.2 3.6 31 H pz 0.0 0.1 0.1 0.0 0.0 0.5 31 H px 0.1 0.0 0.5 0.1 0.2 0.2 31 H py 0.1 0.1 0.1 0.0 0.2 0.0 32 H s 0.1 0.3 0.1 0.5 5.1 1.2 32 H pz 0.0 0.0 0.0 0.0 0.1 0.4 32 H py 0.1 0.1 0.1 0.2 0.0 0.7 102 103 104 105 106 107 0.48532 0.48975 0.49904 0.52161 0.52940 0.53641 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.2 0.0 0.5 0.1 0.3 0 C pz 0.2 0.4 0.0 0.8 0.0 2.4 0 C px 0.2 0.1 0.0 0.3 0.0 3.9 0 C py 0.0 1.1 0.0 0.2 1.0 1.5 0 C dz2 0.0 0.0 0.0 0.0 0.1 0.3 0 C dxz 0.0 0.1 0.0 0.1 0.0 0.1 0 C dyz 0.0 0.3 0.0 0.0 0.1 0.6 0 C dx2y2 0.0 0.1 0.0 0.5 0.2 0.0 0 C dxy 0.0 0.1 0.0 0.1 0.1 0.2 1 C s 0.2 0.4 0.0 0.6 0.1 0.3 1 C pz 0.0 0.5 0.0 1.3 0.2 4.0 1 C px 0.0 0.9 0.0 1.6 0.1 1.4 1 C py 0.1 1.4 0.1 0.2 0.0 0.3 1 C dxz 0.0 0.0 0.0 0.1 0.0 0.1 1 C dyz 0.0 0.0 0.0 0.3 0.0 0.6 1 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.3 1 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 2 C s 0.3 0.0 0.0 0.1 0.2 1.1 2 C pz 0.0 1.3 0.0 1.3 0.3 5.0 2 C px 1.5 0.0 0.1 1.8 0.1 0.1 2 C py 0.1 0.6 0.0 0.0 0.0 0.6 2 C dz2 0.0 0.0 0.0 0.3 0.0 0.5 2 C dyz 0.0 0.4 0.0 0.1 0.0 0.0 2 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.1 2 C dxy 0.0 0.3 0.0 0.1 0.0 0.0 3 C s 0.5 2.3 0.0 0.1 1.7 1.4 3 C pz 0.0 0.1 0.1 0.0 0.4 0.1 3 C px 0.3 4.9 0.7 0.5 0.2 0.1 3 C py 0.2 0.3 0.1 1.0 0.0 1.0 3 C dz2 0.0 0.0 0.1 0.2 0.1 0.2 3 C dxz 0.1 0.0 0.5 0.0 0.3 0.2 3 C dyz 0.0 0.1 0.0 0.1 0.0 0.7 3 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 3 C dxy 0.1 0.1 0.0 0.1 0.0 0.2 4 C s 0.4 4.9 0.1 0.1 0.7 0.4 4 C pz 0.3 0.4 1.2 5.1 0.7 1.6 4 C px 0.0 0.6 0.2 0.4 0.6 1.3 4 C py 0.4 0.7 0.6 1.7 1.9 1.7 4 C dz2 0.0 0.7 0.0 0.0 0.1 0.1 4 C dxz 0.1 0.0 0.7 0.0 0.3 0.3 4 C dyz 0.1 2.4 0.0 0.0 0.2 0.2 4 C dx2y2 0.1 1.3 0.1 0.0 0.0 0.1 5 C s 0.2 2.1 0.2 0.8 1.0 0.3 5 C pz 0.1 3.6 0.1 5.9 0.2 0.3 5 C px 1.7 5.6 2.6 1.4 0.7 0.8 5 C py 3.5 0.0 1.6 24.8 0.3 0.5 5 C dz2 0.0 0.0 0.0 0.0 0.0 0.3 5 C dxz 0.0 0.5 0.0 0.1 0.1 0.2 5 C dyz 0.1 0.3 0.0 0.4 0.5 0.6 5 C dx2y2 0.1 0.0 0.1 0.0 0.3 0.0 5 C dxy 0.0 0.2 0.0 0.0 0.3 0.0 6 C s 0.0 0.5 1.6 0.1 2.1 0.2 6 C pz 0.7 1.1 0.7 2.6 4.0 3.5 6 C px 0.6 0.6 7.5 1.2 1.7 0.8 6 C py 7.1 0.0 2.5 7.7 4.4 5.6 6 C dxz 0.0 0.3 0.2 0.0 0.2 0.0 6 C dyz 0.1 0.2 0.1 0.0 0.0 0.0 6 C dx2y2 0.1 0.2 0.6 0.1 0.7 0.0 6 C dxy 0.0 0.0 0.0 0.2 0.1 0.0 7 C s 0.0 0.1 2.8 0.1 0.4 0.1 7 C pz 1.9 0.5 0.8 0.4 1.4 0.9 7 C px 0.2 1.2 0.4 0.1 2.2 0.3 7 C py 3.0 0.2 0.4 0.2 0.2 0.4 7 C dz2 0.0 0.1 0.3 0.0 0.0 0.1 7 C dxz 0.2 0.1 0.1 0.0 0.1 0.7 7 C dyz 0.1 0.1 1.4 0.0 0.0 0.0 7 C dx2y2 0.0 0.0 0.8 0.0 0.0 0.0 7 C dxy 0.0 0.0 0.2 0.2 0.7 0.1 8 C s 1.5 0.2 1.1 0.2 0.0 0.0 8 C pz 1.4 1.4 0.4 0.2 0.8 0.1 8 C px 0.2 2.2 1.6 0.3 0.3 0.7 8 C py 7.8 0.1 2.3 0.7 2.2 0.3 8 C dz2 0.0 0.0 0.7 0.0 0.0 0.0 8 C dxz 0.0 0.5 0.0 0.0 0.0 0.1 8 C dyz 0.2 0.0 0.7 0.3 0.0 0.0 8 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.1 8 C dxy 0.0 0.1 0.0 0.1 0.0 0.0 9 C s 0.2 2.7 0.3 0.7 2.6 1.2 9 C pz 0.3 1.2 0.5 0.2 2.5 3.3 9 C px 0.3 1.4 0.6 0.3 1.2 6.6 9 C py 0.3 2.4 0.3 0.2 4.3 4.4 9 C dz2 0.0 0.5 0.0 0.1 0.0 0.1 9 C dxz 0.1 0.4 0.2 0.0 0.0 0.0 9 C dyz 0.0 1.0 0.0 0.3 0.0 0.1 9 C dx2y2 0.0 0.7 0.0 0.1 0.0 0.0 9 C dxy 0.0 0.0 0.0 0.2 0.0 0.0 10 C s 0.7 0.3 0.9 0.3 1.4 0.0 10 C pz 0.1 0.3 7.0 0.1 3.3 0.9 10 C px 0.4 0.5 10.1 0.2 0.5 0.2 10 C py 0.5 0.2 0.2 0.1 2.6 0.1 10 C dz2 0.1 0.1 0.1 0.1 0.0 0.0 10 C dxz 0.0 0.1 0.1 0.0 0.1 0.3 10 C dyz 0.3 0.0 0.0 0.0 0.1 0.0 10 C dx2y2 0.0 0.3 0.0 0.1 0.0 0.1 10 C dxy 0.0 0.0 0.0 0.1 0.6 0.1 11 C s 0.2 0.2 0.4 0.5 0.6 0.3 11 C pz 1.3 1.2 0.7 1.1 1.1 1.0 11 C px 1.8 0.5 0.2 1.1 1.0 1.1 11 C py 0.2 0.2 0.0 2.2 2.5 0.0 11 C dz2 1.0 0.0 0.0 0.1 0.1 0.1 11 C dxz 0.6 0.4 0.4 0.3 0.2 0.2 11 C dyz 0.4 0.4 0.4 0.2 0.0 0.0 11 C dx2y2 0.0 0.0 0.0 0.1 0.5 0.0 11 C dxy 0.0 0.1 0.0 0.0 0.0 0.1 12 C s 3.1 0.1 0.2 0.0 8.5 4.3 12 C pz 1.0 2.2 5.6 0.5 5.5 1.2 12 C px 19.7 0.3 12.1 6.0 1.1 1.4 12 C py 5.5 1.5 0.2 0.3 1.5 0.3 12 C dz2 0.0 0.0 0.0 0.0 0.2 0.1 12 C dxz 0.0 0.1 0.3 0.0 0.0 0.0 12 C dyz 0.0 0.0 1.0 0.2 0.2 0.6 12 C dxy 0.0 0.1 0.2 0.0 0.0 0.1 13 O s 0.3 0.2 0.5 0.1 1.9 0.7 13 O pz 0.6 0.1 0.1 0.0 0.5 0.5 13 O px 0.5 0.2 0.1 0.5 0.1 0.1 13 O py 1.2 0.5 1.1 0.5 0.4 0.7 13 O dz2 0.0 0.0 0.0 0.0 0.1 0.1 13 O dyz 0.0 0.0 0.1 0.0 0.1 0.2 14 O pz 0.4 0.2 0.3 0.0 1.0 0.1 14 O px 0.8 0.1 0.8 0.1 0.1 0.0 14 O py 1.3 0.3 0.1 0.0 0.9 0.2 14 O dz2 0.7 0.1 0.0 0.0 0.1 0.0 14 O dxz 0.1 0.0 0.0 0.0 0.2 0.0 14 O dyz 0.0 0.0 0.4 0.1 0.0 0.1 14 O dx2y2 0.4 0.0 0.0 0.0 0.3 0.1 15 H s 0.0 1.0 0.1 0.2 0.2 1.3 15 H px 0.0 0.0 0.0 0.4 0.0 0.5 15 H py 0.0 0.1 0.0 0.2 0.2 0.0 16 H s 0.2 0.1 0.0 0.2 0.0 0.5 16 H pz 0.0 0.0 0.0 0.1 0.0 0.4 16 H py 0.0 0.3 0.0 0.1 0.3 0.5 17 H s 0.1 0.9 0.0 1.0 1.1 0.7 17 H pz 0.0 0.1 0.0 0.0 0.0 0.6 17 H px 0.0 0.0 0.0 0.1 0.0 0.2 18 H s 0.0 0.2 0.0 1.2 0.0 0.5 18 H pz 0.0 0.1 0.0 0.0 0.0 0.5 18 H px 0.0 0.0 0.0 0.0 0.0 0.5 18 H py 0.0 0.1 0.0 0.1 0.0 0.0 19 H s 0.0 1.3 0.0 0.3 0.0 0.1 19 H pz 0.0 0.1 0.0 0.3 0.0 0.3 19 H py 0.0 0.0 0.0 0.3 0.0 0.5 20 H s 0.3 0.4 0.0 0.3 0.2 1.8 20 H pz 0.0 0.3 0.0 0.3 0.0 0.3 20 H px 0.0 0.1 0.0 0.1 0.0 0.0 21 H s 0.2 0.1 0.0 0.3 0.0 0.3 21 H px 0.4 0.0 0.0 0.4 0.0 0.0 21 H py 0.0 0.2 0.0 0.1 0.0 0.0 22 H s 0.0 0.1 0.8 0.5 0.5 0.1 22 H px 0.0 0.1 0.1 0.8 0.0 0.3 22 H py 0.0 0.2 0.0 0.1 0.1 0.3 23 H s 0.3 0.3 0.6 0.2 0.4 1.4 23 H pz 0.0 0.0 0.0 0.0 0.0 0.2 23 H px 0.0 0.2 0.0 0.0 0.3 0.4 23 H py 0.0 0.0 0.0 0.2 0.0 0.2 24 H s 0.5 3.7 0.1 0.4 3.2 0.9 24 H px 0.0 0.5 0.0 0.4 0.9 0.7 24 H py 0.0 0.1 0.0 0.2 0.1 0.1 25 H s 0.0 2.9 1.8 0.0 1.2 0.4 25 H px 0.2 0.1 1.2 0.2 0.5 0.0 25 H py 0.0 0.0 0.0 0.0 0.3 0.1 26 H s 0.4 1.1 4.5 0.5 0.1 0.0 26 H pz 0.0 0.0 0.5 0.0 0.0 0.0 26 H px 0.1 0.4 0.2 0.1 0.0 0.0 26 H py 0.0 0.0 0.0 0.3 0.0 0.0 27 H s 0.7 9.5 0.1 0.5 0.1 0.2 27 H pz 0.0 0.6 0.0 0.1 0.0 0.1 27 H px 0.0 0.0 0.3 0.1 0.0 0.6 28 H s 1.4 0.2 0.5 0.2 0.2 0.2 28 H pz 0.4 0.0 0.4 0.0 0.1 0.0 28 H px 0.0 0.1 0.2 0.0 0.1 0.0 28 H py 0.0 0.0 0.0 0.2 0.3 0.0 29 H s 0.1 0.6 0.7 0.6 0.1 0.1 29 H pz 0.6 0.0 0.0 0.0 0.1 0.0 29 H px 0.5 0.0 0.0 0.3 0.0 0.5 29 H py 0.1 0.0 0.1 0.0 0.1 0.0 30 H s 0.6 0.0 0.3 0.9 1.7 0.2 30 H pz 0.4 0.4 0.4 0.2 0.5 0.4 30 H px 0.2 0.0 0.2 0.0 0.0 0.0 30 H py 0.0 0.0 0.1 0.1 0.0 0.1 31 H s 4.7 1.6 1.4 0.7 0.1 0.0 31 H pz 0.3 0.0 0.0 0.0 0.0 0.0 31 H px 0.0 0.1 0.0 0.0 0.5 0.0 31 H py 0.0 0.1 0.4 0.0 0.3 0.2 32 H s 2.8 0.2 1.7 0.1 2.3 0.2 32 H pz 0.8 0.1 0.0 0.0 0.3 0.0 32 H py 1.9 0.5 0.3 0.3 0.0 0.1 108 109 110 111 112 113 0.54685 0.56409 0.57160 0.57632 0.58613 0.59534 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 1.8 0.5 0.2 1.4 4.9 0 C pz 0.2 0.1 0.2 0.5 2.2 0.8 0 C px 0.1 1.4 0.4 0.1 2.6 12.8 0 C py 0.1 4.6 0.8 0.9 0.5 0.3 0 C dz2 0.0 0.4 0.0 0.0 1.1 0.6 0 C dyz 0.0 0.4 0.3 0.6 0.6 0.1 0 C dx2y2 0.0 0.1 0.8 0.1 0.0 0.1 0 C dxy 0.0 0.2 0.2 0.0 0.1 0.0 1 C s 0.0 0.5 1.1 0.4 2.3 4.0 1 C pz 0.0 0.5 0.3 0.3 0.9 0.2 1 C px 0.1 1.6 1.3 0.5 2.4 1.3 1 C py 0.5 7.6 0.0 2.2 1.0 0.0 1 C dz2 0.0 0.0 0.1 0.0 0.1 0.0 1 C dxz 0.0 0.0 0.1 0.0 0.0 0.0 1 C dyz 0.0 0.6 0.0 0.2 0.1 0.0 1 C dx2y2 0.0 0.3 0.1 0.1 0.1 0.1 1 C dxy 0.0 0.3 0.1 0.0 0.2 0.0 2 C s 0.2 0.0 0.1 0.1 0.3 3.8 2 C pz 0.2 1.4 0.2 0.0 6.0 5.6 2 C px 0.3 0.3 1.9 0.2 1.9 0.1 2 C py 0.0 3.6 0.2 0.7 1.6 0.9 2 C dz2 0.0 0.2 0.0 0.3 1.1 0.1 2 C dxz 0.0 0.1 0.1 0.0 0.0 0.0 2 C dyz 0.0 0.1 0.1 0.2 0.1 0.0 2 C dx2y2 0.0 0.1 0.1 0.0 0.8 0.1 2 C dxy 0.0 0.4 0.2 0.0 1.6 0.0 3 C s 0.1 2.5 0.5 0.9 1.3 2.8 3 C pz 1.7 0.5 0.7 0.3 0.1 0.1 3 C px 0.1 0.9 2.0 0.4 2.2 1.5 3 C py 0.6 2.1 0.1 0.2 3.4 4.2 3 C dz2 0.1 0.5 0.2 0.0 0.2 0.1 3 C dxz 1.1 0.0 0.6 0.0 0.0 0.1 3 C dyz 0.2 0.0 0.1 0.1 0.2 0.0 3 C dx2y2 0.0 1.1 0.0 0.3 0.1 0.2 3 C dxy 0.0 0.1 0.0 0.2 0.3 0.0 4 C s 0.1 3.5 0.5 0.1 1.7 0.9 4 C pz 2.1 0.6 2.5 0.9 0.2 0.3 4 C px 0.0 3.2 0.8 0.4 2.4 0.7 4 C py 0.7 0.1 4.7 0.7 2.1 1.1 4 C dxz 1.0 0.0 0.4 0.1 0.1 0.4 4 C dyz 0.0 0.0 0.2 0.0 0.1 0.0 4 C dxy 0.1 0.1 0.0 0.2 0.0 0.1 5 C s 1.2 0.2 0.4 0.2 0.2 1.0 5 C pz 0.4 0.2 0.3 0.2 0.6 1.2 5 C px 0.9 1.3 1.3 0.5 0.1 0.6 5 C py 0.2 0.1 0.8 0.6 0.8 2.5 5 C dz2 0.1 0.0 0.0 0.0 0.0 0.3 5 C dx2y2 0.1 0.1 0.1 0.0 0.0 0.0 6 C s 0.3 0.3 0.6 0.8 0.7 0.5 6 C pz 1.1 0.3 2.2 0.7 0.2 0.4 6 C px 0.8 0.6 0.6 0.5 0.0 0.0 6 C py 1.1 1.0 20.1 0.1 0.4 0.1 6 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 6 C dxz 0.3 0.2 0.0 0.2 0.0 0.0 7 C s 1.1 0.6 0.1 0.8 0.1 0.0 7 C pz 2.4 0.4 1.2 0.7 0.1 0.7 7 C px 1.7 0.0 1.0 1.3 0.3 0.1 7 C py 1.2 0.1 1.6 0.7 0.6 0.2 7 C dxz 1.0 0.2 0.3 0.5 0.0 0.2 7 C dyz 0.3 0.0 0.1 0.0 0.0 0.0 7 C dxy 0.2 0.0 0.1 0.0 0.0 0.0 8 C s 0.7 1.1 0.3 0.0 0.6 0.5 8 C pz 0.6 0.4 0.6 0.3 0.3 0.9 8 C px 2.1 0.3 0.3 0.7 0.1 0.1 8 C py 3.5 1.7 1.1 0.0 0.8 3.7 8 C dz2 0.1 0.0 0.0 0.0 0.0 0.1 8 C dxz 0.1 0.0 0.2 0.0 0.1 0.1 8 C dyz 0.1 0.0 0.0 0.0 0.0 0.0 8 C dx2y2 0.3 0.1 0.0 0.0 0.2 0.1 8 C dxy 0.2 0.0 0.0 0.0 0.0 0.1 9 C s 0.4 0.1 0.1 0.9 1.6 0.1 9 C pz 3.5 2.1 0.2 1.1 0.1 0.2 9 C px 1.8 0.5 1.7 0.2 1.4 0.2 9 C py 4.2 7.1 0.8 3.3 3.5 5.0 9 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 9 C dxz 0.4 0.0 0.0 0.1 0.0 0.1 9 C dyz 0.0 0.0 0.1 0.0 0.1 0.1 9 C dx2y2 0.4 0.0 0.1 0.0 0.1 0.0 9 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 10 C s 1.6 0.3 0.4 1.4 0.4 0.1 10 C pz 0.2 0.0 1.2 0.2 0.0 0.9 10 C px 4.2 0.0 0.1 3.0 0.0 0.5 10 C py 1.3 1.3 0.2 4.1 1.2 0.1 10 C dz2 0.0 0.0 0.0 0.1 0.0 0.0 10 C dxz 0.7 0.2 0.0 0.1 0.0 0.1 10 C dx2y2 0.1 0.1 0.0 0.1 0.0 0.0 10 C dxy 0.1 0.0 0.1 0.2 0.0 0.0 11 C s 0.0 0.9 0.7 5.6 1.1 0.0 11 C pz 0.1 0.1 0.9 0.1 0.0 0.0 11 C px 0.0 0.6 0.2 1.0 0.1 0.5 11 C py 0.8 2.3 1.0 16.8 2.7 0.1 11 C dz2 0.0 0.4 0.0 0.2 0.1 0.1 11 C dx2y2 0.0 0.3 0.3 0.0 0.0 0.0 11 C dxy 0.2 0.0 0.0 0.1 0.0 0.0 12 C s 1.7 0.1 0.1 0.9 0.0 1.4 12 C pz 1.8 0.1 1.5 0.2 0.1 0.2 12 C px 0.1 0.5 0.1 0.2 1.6 1.0 12 C py 0.4 1.4 2.4 5.2 0.3 0.3 12 C dz2 0.0 0.0 0.2 0.6 0.0 0.0 12 C dxz 0.1 0.0 0.0 0.2 0.0 0.0 12 C dyz 0.4 0.1 0.0 0.0 0.0 0.1 13 O s 0.1 0.1 0.1 0.2 0.0 0.2 13 O pz 0.0 0.2 0.2 0.9 0.0 0.2 13 O py 0.1 0.0 0.0 0.1 0.0 0.1 13 O dz2 0.0 0.0 0.1 0.4 0.0 0.0 14 O s 0.0 0.2 0.0 1.3 0.2 0.0 14 O pz 3.3 1.0 1.9 1.3 0.2 0.1 14 O px 0.2 0.0 0.1 0.1 0.4 0.1 14 O py 1.0 0.1 0.6 0.3 0.0 0.0 14 O dz2 0.4 0.1 0.2 0.2 0.0 0.0 14 O dxz 0.4 0.2 0.2 0.4 0.0 0.0 14 O dyz 0.4 0.2 0.1 0.1 0.0 0.0 14 O dx2y2 0.1 0.0 0.1 0.1 0.0 0.0 14 O dxy 0.1 0.1 0.1 0.1 0.0 0.0 15 H s 0.0 0.0 0.4 0.2 0.2 2.3 15 H pz 0.0 0.1 0.0 0.0 0.9 0.0 15 H px 0.0 0.5 0.1 0.1 0.0 0.0 15 H py 0.0 0.5 0.2 0.0 0.2 0.9 16 H s 0.0 0.1 0.7 1.3 6.1 0.1 16 H pz 0.0 0.0 0.0 0.0 0.3 0.1 16 H px 0.0 0.1 0.0 0.0 0.3 0.0 16 H py 0.1 1.4 0.6 0.6 0.0 0.1 17 H s 0.1 0.5 3.3 0.1 0.4 3.2 17 H pz 0.0 0.2 0.2 0.5 1.1 0.2 17 H px 0.0 0.4 0.0 0.2 0.0 0.0 17 H py 0.0 0.0 0.2 0.0 0.1 0.6 18 H s 0.0 0.8 1.3 0.4 1.4 4.5 18 H pz 0.0 0.0 0.0 0.0 0.2 1.1 18 H px 0.0 0.0 0.0 0.0 0.2 0.4 18 H py 0.1 0.4 0.1 0.0 0.6 0.6 19 H s 0.0 0.0 0.0 0.5 1.9 0.3 19 H pz 0.0 0.9 0.2 0.1 0.1 0.1 19 H px 0.0 0.2 0.1 0.2 0.2 0.1 20 H s 0.1 0.6 0.1 0.6 1.8 0.4 20 H pz 0.0 0.1 0.1 0.2 0.2 0.0 20 H px 0.0 0.3 0.5 0.1 2.4 0.1 20 H py 0.0 0.5 0.0 0.1 0.0 0.1 21 H s 0.3 0.3 0.4 0.4 5.4 2.6 21 H pz 0.0 0.1 0.1 0.1 0.0 0.0 21 H px 0.3 0.2 0.0 0.1 0.7 0.6 21 H py 0.0 1.2 0.3 0.0 1.7 0.0 22 H s 2.7 3.2 0.8 0.3 0.8 0.1 22 H pz 0.1 0.4 0.0 0.0 0.5 0.2 22 H px 0.2 0.1 1.3 0.2 0.0 0.1 22 H py 0.1 0.1 0.1 0.0 0.7 0.0 23 H s 2.4 0.3 1.1 0.0 0.7 0.8 23 H pz 0.0 0.5 0.2 0.0 0.7 0.1 23 H px 0.1 0.2 0.1 0.1 0.1 0.0 23 H py 0.0 1.1 0.2 0.2 0.0 0.0 24 H s 0.1 0.1 0.4 0.1 0.1 1.6 24 H pz 0.2 0.0 0.0 0.1 0.0 0.1 24 H px 0.6 0.6 0.3 0.1 0.0 0.0 25 H s 0.7 0.8 0.1 0.4 0.1 0.0 25 H pz 0.0 0.0 0.1 0.0 0.1 0.0 25 H px 0.5 0.5 0.3 0.0 0.0 0.0 25 H py 0.0 0.0 0.1 0.0 0.0 0.0 26 H s 0.9 0.1 0.3 0.0 0.6 1.0 26 H pz 0.1 0.1 0.0 0.1 0.0 0.0 26 H px 1.5 0.0 0.2 0.4 0.3 0.2 27 H s 1.5 0.1 0.1 0.2 0.1 0.7 27 H px 1.5 0.0 0.3 0.3 0.0 0.1 27 H py 0.1 0.0 0.0 0.0 0.0 0.0 28 H s 4.9 0.2 0.2 1.7 0.1 0.2 28 H pz 0.5 0.0 0.3 0.1 0.0 0.1 28 H px 0.5 0.0 0.0 0.1 0.0 0.0 28 H py 0.1 0.0 0.2 0.2 0.1 0.0 29 H s 0.0 0.7 0.6 1.2 0.2 0.0 29 H pz 0.0 0.0 0.0 0.5 0.1 0.0 29 H px 0.0 0.1 0.2 0.0 0.0 0.2 30 H s 0.0 1.1 1.8 0.3 0.2 0.3 30 H px 0.0 0.0 0.2 0.2 0.2 0.0 30 H py 0.3 0.0 0.1 0.0 0.0 0.1 31 H s 0.2 0.5 0.3 1.6 1.0 0.0 31 H pz 0.0 0.2 0.5 0.5 0.2 0.0 31 H px 0.1 0.2 0.1 0.0 0.0 0.1 31 H py 0.2 0.0 0.0 0.0 0.0 0.1 32 H s 13.4 5.9 6.3 10.6 1.0 0.2 32 H pz 1.4 0.5 0.8 1.0 0.1 0.0 32 H px 0.1 0.1 0.1 0.2 0.0 0.0 32 H py 0.1 0.2 0.0 0.1 0.0 0.0 114 115 116 117 118 119 0.59856 0.61594 0.62979 0.63731 0.63799 0.64230 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.4 0.1 0.6 4.6 0.1 10.7 0 C pz 0.7 1.0 0.4 1.2 1.4 0.4 0 C px 1.6 0.1 0.2 1.3 0.7 1.6 0 C py 0.4 0.1 2.5 0.3 0.1 0.6 0 C dz2 0.0 0.1 0.1 0.0 0.0 1.5 0 C dxz 0.0 0.1 0.1 0.0 0.1 0.0 0 C dyz 0.1 0.0 0.2 0.1 0.0 0.0 0 C dx2y2 0.3 0.1 0.0 0.0 0.0 0.0 0 C dxy 0.2 0.0 0.4 0.1 0.0 0.1 1 C s 1.0 2.6 0.5 0.2 0.1 1.6 1 C pz 1.0 3.2 5.5 2.0 1.1 0.4 1 C px 1.8 1.3 0.3 0.1 1.9 1.1 1 C py 5.5 0.0 6.0 5.2 0.0 0.0 1 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 1 C dxz 0.1 0.1 0.0 0.0 0.0 0.0 1 C dyz 0.2 0.1 0.0 0.0 0.0 0.1 1 C dx2y2 0.2 0.2 0.0 0.1 0.0 0.1 1 C dxy 0.1 0.0 0.1 0.0 0.0 0.0 2 C s 1.8 3.3 2.1 0.0 0.0 8.3 2 C pz 0.2 2.0 0.6 0.4 2.8 3.4 2 C px 0.0 0.1 0.6 0.8 1.5 2.1 2 C py 0.7 0.4 0.8 0.3 0.4 2.0 2 C dz2 0.1 0.1 0.1 0.0 0.0 0.0 2 C dxz 0.0 0.0 0.2 0.1 0.0 0.1 2 C dx2y2 0.0 0.0 0.1 0.4 0.0 2.9 2 C dxy 0.2 0.0 0.5 0.0 0.0 0.1 3 C s 0.8 0.3 0.0 11.2 2.4 0.1 3 C pz 2.6 1.0 0.5 2.0 0.3 0.8 3 C px 0.7 1.1 0.0 1.9 0.2 0.8 3 C py 0.3 2.7 0.4 0.0 0.9 1.5 3 C dz2 0.4 0.0 0.1 0.6 0.1 0.2 3 C dxz 0.1 0.0 0.1 0.0 0.1 0.0 3 C dyz 0.2 0.1 0.0 0.0 0.1 0.0 3 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.1 3 C dxy 0.0 0.0 0.0 0.2 0.0 0.0 4 C s 2.0 0.1 0.8 0.2 0.0 0.8 4 C pz 0.2 0.5 1.8 0.8 2.5 0.2 4 C px 0.8 0.2 0.0 1.7 0.3 0.3 4 C py 1.4 0.0 1.5 0.3 0.9 0.5 4 C dyz 0.0 0.1 0.0 0.1 0.0 0.2 4 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.3 4 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 5 C s 0.2 1.1 0.6 2.8 2.2 0.2 5 C pz 0.8 0.2 1.2 3.5 1.7 0.3 5 C px 0.6 0.4 0.1 1.1 1.0 0.1 5 C py 5.7 4.8 6.1 0.0 0.0 0.4 5 C dz2 0.1 0.0 0.1 0.1 0.6 0.0 5 C dyz 0.0 0.0 0.0 0.1 0.5 0.0 5 C dx2y2 0.0 0.1 0.1 0.0 0.0 0.1 6 C s 1.1 0.9 0.1 1.5 1.4 0.0 6 C pz 0.6 1.8 0.2 1.5 1.3 0.0 6 C px 0.1 1.2 0.0 0.1 0.4 0.5 6 C py 0.1 0.3 0.2 0.4 0.3 0.2 6 C dz2 0.0 0.2 0.0 0.0 0.2 0.0 6 C dxz 0.1 0.0 0.0 0.1 0.0 0.0 6 C dyz 0.0 0.0 0.1 0.1 0.1 0.0 7 C s 0.7 0.1 0.2 0.0 0.1 0.0 7 C pz 0.9 2.3 0.9 0.3 1.0 0.1 7 C px 0.1 0.4 0.8 0.1 0.1 0.0 7 C py 3.0 0.6 4.8 0.3 1.1 0.1 7 C dxz 0.2 0.0 0.0 0.1 0.1 0.1 7 C dx2y2 0.1 0.4 0.3 0.0 0.0 0.0 8 C s 1.5 1.4 0.1 0.2 3.9 0.1 8 C pz 2.3 0.4 0.3 0.6 3.9 0.0 8 C px 0.7 1.4 0.2 1.2 1.0 0.4 8 C py 8.3 0.5 2.2 0.7 0.0 0.6 8 C dz2 0.1 0.5 0.0 0.0 0.3 0.0 8 C dxz 0.0 0.0 0.0 0.1 0.1 0.0 8 C dyz 0.1 0.3 0.0 0.0 0.2 0.1 8 C dx2y2 0.0 0.3 0.1 0.0 0.0 0.0 9 C s 0.0 0.0 2.8 0.9 4.8 0.1 9 C pz 0.6 0.9 2.0 0.1 3.6 0.1 9 C px 0.0 0.4 0.1 0.2 1.2 0.1 9 C py 0.7 0.1 0.4 0.2 1.6 1.8 9 C dz2 0.0 0.0 0.0 0.0 0.4 0.0 9 C dxz 0.0 0.0 0.1 0.0 0.2 0.0 9 C dyz 0.1 0.0 0.0 0.3 0.4 0.1 9 C dx2y2 0.1 0.1 0.0 0.1 0.0 0.0 9 C dxy 0.1 0.0 0.1 0.0 0.0 0.0 10 C s 1.5 5.1 1.2 0.1 0.6 0.2 10 C pz 2.7 1.4 0.7 0.1 0.4 0.0 10 C px 0.6 7.9 2.4 0.3 0.0 0.1 10 C py 0.1 1.3 0.7 1.0 0.3 0.0 10 C dz2 0.0 0.2 0.1 0.0 0.0 0.0 10 C dxz 0.1 0.2 0.1 0.0 0.1 0.0 10 C dyz 0.2 0.3 0.4 0.0 0.0 0.0 10 C dx2y2 0.1 0.2 0.0 0.0 0.0 0.0 10 C dxy 0.1 0.1 0.3 0.0 0.0 0.0 11 C s 0.5 1.6 0.3 1.2 1.3 0.1 11 C pz 2.1 1.3 0.3 0.0 0.6 0.1 11 C px 0.7 0.5 1.5 0.1 0.2 0.1 11 C py 0.4 0.0 0.5 0.0 2.0 0.1 11 C dz2 0.6 0.3 0.0 0.0 0.0 0.0 11 C dxz 0.3 0.3 0.1 0.0 0.0 0.1 11 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 11 C dx2y2 0.8 0.0 0.7 0.1 0.0 0.0 11 C dxy 0.0 0.4 0.1 0.0 0.0 0.0 12 C s 0.1 0.5 1.2 0.0 0.7 0.1 12 C pz 1.8 1.2 2.5 0.2 0.3 0.2 12 C px 0.0 3.7 2.4 0.0 0.8 0.8 12 C py 0.6 0.5 1.8 0.3 0.7 0.4 12 C dz2 0.6 0.0 0.2 0.0 0.0 0.0 12 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 12 C dyz 0.0 0.2 0.2 0.0 0.1 0.1 12 C dxy 0.0 0.1 0.1 0.0 0.0 0.0 13 O s 0.0 0.2 0.0 0.0 0.3 0.0 13 O pz 0.7 0.4 0.9 0.0 0.4 0.0 13 O px 0.0 0.2 0.0 0.0 0.3 0.0 13 O py 0.0 0.1 0.2 0.1 0.3 0.0 13 O dz2 0.1 0.1 0.1 0.0 0.1 0.0 13 O dyz 0.0 0.0 0.3 0.0 0.2 0.0 14 O s 0.0 0.1 0.3 0.0 0.1 0.0 14 O pz 0.9 0.1 0.1 0.2 0.1 0.2 14 O px 0.0 1.0 0.2 0.0 0.3 0.1 15 H s 0.1 0.2 0.1 0.6 0.3 3.8 15 H pz 0.0 0.0 0.0 0.0 0.2 1.6 15 H px 0.7 0.3 0.0 0.2 0.1 0.4 15 H py 0.2 0.2 0.0 0.2 0.0 0.0 16 H s 0.3 2.1 1.8 0.3 0.1 10.7 16 H pz 0.3 0.5 0.0 0.3 0.0 1.9 16 H px 0.0 0.2 0.3 0.7 0.3 0.0 16 H py 0.0 0.0 0.4 0.0 0.0 0.0 17 H s 3.4 0.3 1.7 0.1 0.4 0.1 17 H pz 0.2 0.1 0.1 0.2 0.2 0.3 17 H px 0.1 0.1 0.6 0.2 0.1 0.2 17 H py 0.6 0.1 0.2 0.0 0.0 0.5 18 H s 1.3 3.2 0.1 0.0 0.0 0.9 18 H pz 0.0 0.0 0.1 0.0 0.0 0.2 18 H py 0.1 0.1 0.0 0.0 0.0 0.1 19 H s 0.3 0.5 3.0 0.0 1.1 3.0 19 H pz 0.6 0.3 0.2 0.0 0.1 0.6 19 H px 0.0 0.0 0.9 0.1 0.3 0.2 19 H py 0.0 0.0 0.0 0.2 0.2 1.0 20 H s 0.0 0.2 0.1 1.8 0.0 11.6 20 H pz 0.1 0.0 0.3 0.1 0.0 0.0 20 H px 0.2 0.1 0.0 0.1 0.1 0.0 20 H py 0.0 0.0 0.3 0.2 0.0 2.2 21 H s 0.1 0.7 0.8 0.1 0.3 4.8 21 H pz 0.1 0.0 0.6 0.0 0.1 0.0 21 H px 0.1 0.3 0.1 0.0 0.0 0.0 21 H py 0.2 0.0 0.2 0.1 0.0 0.0 22 H s 0.6 0.0 0.5 15.4 2.6 1.9 22 H pz 0.0 0.0 0.0 3.3 0.3 0.2 22 H px 0.1 0.2 0.1 0.5 0.0 0.0 22 H py 0.0 0.4 0.3 0.4 0.1 0.0 23 H s 3.6 1.3 0.2 3.9 0.0 0.1 23 H pz 0.1 0.1 0.0 0.9 0.1 0.0 23 H px 0.4 0.0 0.0 0.1 0.1 0.1 23 H py 1.0 0.2 0.0 0.2 0.0 0.4 24 H s 0.1 0.2 0.0 1.6 6.6 0.0 24 H pz 0.0 0.1 0.0 0.8 0.9 0.0 24 H px 0.2 0.2 0.0 0.0 0.0 0.0 24 H py 0.1 0.1 0.3 0.2 0.1 0.0 25 H s 0.7 0.5 0.1 2.4 2.4 0.0 25 H pz 0.1 0.7 0.1 0.3 0.5 0.0 25 H px 0.1 0.0 0.1 0.1 0.0 0.1 25 H py 0.0 0.0 0.0 0.1 0.0 0.0 26 H s 0.2 2.7 0.2 0.0 4.8 0.2 26 H pz 0.0 0.2 0.0 0.0 1.2 0.0 26 H px 0.1 0.0 0.1 0.0 0.1 0.0 26 H py 0.2 0.2 0.1 0.1 0.1 0.0 27 H s 0.3 0.3 1.0 1.7 8.0 0.1 27 H pz 0.1 0.0 0.2 0.1 1.6 0.0 27 H px 0.0 0.1 0.3 0.1 0.1 0.1 27 H py 0.0 0.0 0.1 0.0 0.5 0.1 28 H s 0.3 2.7 2.2 0.0 0.6 0.2 28 H pz 0.1 0.3 0.0 0.0 0.1 0.0 28 H px 0.1 0.0 0.0 0.1 0.0 0.0 29 H s 0.2 0.4 0.4 0.7 1.5 0.1 29 H pz 0.1 0.1 0.2 0.1 0.1 0.0 29 H px 0.0 0.1 0.2 0.1 0.0 0.0 29 H py 0.4 0.9 0.2 0.2 0.3 0.0 30 H s 5.9 1.7 6.0 1.8 0.0 0.1 30 H pz 0.5 0.2 0.2 0.0 0.0 0.1 30 H px 0.6 0.4 1.0 0.4 0.0 0.0 30 H py 0.0 0.5 0.0 0.0 0.0 0.0 31 H s 0.1 1.1 0.5 0.5 0.2 0.2 31 H pz 0.2 0.0 0.4 0.1 0.0 0.0 31 H px 1.4 1.2 0.0 0.2 0.0 0.1 31 H py 0.0 0.5 0.0 0.0 0.0 0.0 32 H s 1.3 0.0 0.0 0.3 0.3 0.1 32 H pz 0.3 0.0 0.0 0.0 0.0 0.1 120 121 122 123 124 125 0.64672 0.64836 0.65384 0.66016 0.66620 0.67122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 5.6 1.2 0.1 1.5 0.1 0.9 0 C pz 0.7 0.0 0.1 0.2 0.8 4.1 0 C px 0.3 0.1 0.1 0.9 0.8 3.4 0 C py 2.4 0.2 0.3 0.7 1.3 0.7 0 C dz2 0.2 0.0 0.1 0.0 0.1 0.5 0 C dxz 0.1 0.0 0.0 0.0 0.2 0.2 0 C dyz 0.1 0.0 0.0 0.0 0.4 0.5 0 C dx2y2 0.1 0.0 0.3 0.0 0.0 0.3 0 C dxy 0.2 0.0 0.0 0.1 0.1 0.0 1 C s 0.1 0.0 0.6 0.2 4.0 0.5 1 C pz 0.3 2.8 1.9 3.2 4.5 0.5 1 C px 2.1 4.1 0.1 0.6 0.1 2.0 1 C py 1.9 0.2 0.1 0.9 1.4 1.1 1 C dxz 0.0 0.0 0.1 0.1 0.3 0.0 1 C dyz 0.0 0.0 0.0 0.0 0.4 0.2 1 C dxy 0.0 0.0 0.0 0.0 0.3 0.0 2 C s 1.6 2.1 0.5 0.1 0.0 0.2 2 C pz 0.2 0.0 0.0 1.8 0.3 2.7 2 C px 0.2 0.9 0.4 0.6 0.8 0.3 2 C py 1.2 0.3 0.6 0.2 6.1 0.8 2 C dz2 0.0 0.1 0.0 0.0 0.1 0.2 2 C dxz 0.1 0.0 0.0 0.0 0.0 0.1 2 C dyz 0.0 0.0 0.1 0.0 0.4 0.0 2 C dx2y2 0.1 0.1 0.0 0.1 0.5 0.2 2 C dxy 0.0 0.1 0.0 0.0 1.0 0.0 3 C s 0.1 0.1 0.2 0.3 0.1 0.5 3 C pz 0.1 0.5 1.5 0.4 0.5 2.3 3 C px 0.1 0.1 1.2 0.3 0.5 0.0 3 C py 1.3 0.2 0.0 1.1 0.6 0.5 3 C dz2 0.0 0.1 0.0 0.1 0.1 0.0 3 C dxz 0.0 0.1 0.0 0.1 0.0 0.3 3 C dyz 0.0 0.1 0.0 0.2 0.0 0.1 3 C dx2y2 0.0 0.0 0.1 0.0 0.1 0.0 4 C s 0.2 0.1 0.1 0.2 0.2 0.0 4 C pz 0.1 0.6 0.1 0.1 0.6 2.9 4 C px 1.1 0.1 0.8 0.2 0.4 0.4 4 C py 0.0 1.7 0.0 1.6 4.5 0.7 4 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 4 C dxy 0.0 0.0 0.1 0.0 0.0 0.1 5 C s 0.0 0.0 1.6 1.9 0.1 0.0 5 C pz 0.6 0.1 0.8 3.8 0.1 0.3 5 C px 0.0 0.1 0.5 1.4 0.2 0.0 5 C py 0.8 0.6 0.4 0.8 0.7 1.2 5 C dz2 0.0 0.0 0.0 0.3 0.0 0.0 5 C dxz 0.0 0.0 0.1 0.1 0.0 0.2 5 C dyz 0.0 0.0 0.0 0.1 0.2 0.0 6 C s 0.0 4.8 2.1 0.1 0.0 0.2 6 C pz 0.1 0.4 0.6 0.3 0.3 2.4 6 C px 0.5 1.3 1.5 1.5 0.5 1.2 6 C py 0.7 4.2 0.1 0.1 1.6 0.0 6 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 6 C dyz 0.0 0.5 0.0 0.1 0.0 0.0 6 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 7 C s 0.4 0.2 1.6 0.5 0.1 0.0 7 C pz 0.7 0.9 1.3 0.2 0.2 0.1 7 C px 0.6 0.8 2.0 0.5 0.1 0.1 7 C py 4.7 3.8 0.2 0.0 0.3 0.2 7 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 7 C dxz 0.1 0.0 0.3 0.1 0.0 0.0 7 C dyz 0.0 0.0 0.0 0.1 0.0 0.1 7 C dx2y2 0.1 0.0 0.2 0.0 0.0 0.0 7 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 8 C s 0.4 2.6 0.6 1.0 0.7 0.9 8 C pz 0.3 0.4 3.0 3.4 0.2 0.8 8 C px 1.5 0.6 0.4 2.3 0.7 1.0 8 C py 1.6 4.4 0.2 2.0 0.2 0.2 8 C dz2 0.0 0.2 0.0 0.1 0.1 0.0 8 C dxz 0.1 0.0 0.2 0.1 0.0 0.0 8 C dyz 0.3 0.5 0.0 0.1 0.1 0.0 8 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.0 9 C s 1.0 0.3 0.1 0.0 0.0 0.0 9 C pz 0.1 0.3 0.7 1.0 0.0 0.5 9 C px 0.2 0.0 0.5 2.4 0.8 0.4 9 C py 2.7 2.2 0.1 0.4 0.1 0.5 9 C dz2 0.0 0.0 0.0 0.2 0.0 0.0 9 C dxz 0.1 0.0 0.1 0.0 0.0 0.1 9 C dyz 0.1 0.0 0.0 0.0 0.0 0.0 9 C dx2y2 0.1 0.0 0.0 0.1 0.2 0.0 10 C s 0.1 0.3 2.5 1.7 1.0 0.1 10 C pz 1.4 2.2 4.8 0.1 1.2 0.0 10 C px 0.4 0.2 13.5 0.0 0.1 0.8 10 C py 0.9 0.1 0.0 0.5 0.9 8.3 10 C dxz 0.0 0.0 0.2 0.0 0.1 0.0 10 C dyz 0.1 0.1 0.4 0.0 0.3 0.0 10 C dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 10 C dxy 0.1 0.1 0.0 0.1 0.0 0.0 11 C s 2.7 0.0 0.3 6.1 2.0 0.4 11 C pz 0.5 0.0 0.5 0.2 0.5 0.4 11 C px 4.7 2.5 4.5 0.1 0.9 3.0 11 C py 1.0 0.2 0.4 5.4 0.7 0.1 11 C dz2 0.0 0.2 0.0 0.1 0.0 0.1 11 C dxz 0.3 0.0 0.1 0.1 0.4 0.0 11 C dyz 0.1 0.1 0.2 0.1 0.0 0.1 11 C dx2y2 1.0 0.2 0.1 0.1 0.0 0.3 11 C dxy 0.0 0.2 0.7 0.0 0.0 0.1 12 C s 0.6 1.0 0.2 1.2 0.1 0.2 12 C pz 1.8 2.0 9.8 1.6 7.7 3.3 12 C px 1.5 1.5 0.4 0.3 0.0 0.1 12 C py 7.0 1.8 0.3 0.3 0.4 0.2 12 C dz2 0.1 0.5 0.3 0.0 0.5 0.1 12 C dxz 0.1 0.1 0.3 0.0 0.1 0.0 12 C dyz 0.7 0.4 0.2 0.1 0.1 0.2 13 O s 0.0 0.1 0.1 0.6 0.0 0.1 13 O pz 0.9 1.8 1.3 1.1 1.8 1.1 13 O px 0.2 0.1 0.2 0.1 0.3 0.0 13 O py 0.7 0.6 0.4 1.2 0.2 0.4 13 O dz2 0.2 0.4 0.3 0.2 0.2 0.1 13 O dyz 0.6 0.4 0.5 0.4 0.3 0.2 13 O dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 14 O s 0.5 0.2 0.0 0.0 0.4 0.1 14 O pz 2.2 0.5 0.5 0.3 0.5 1.7 14 O px 0.1 0.4 0.0 0.0 0.1 1.2 14 O py 0.2 0.1 0.1 0.1 0.2 0.1 14 O dz2 0.1 0.0 0.0 0.0 0.0 0.1 14 O dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 15 H s 1.1 0.5 0.1 0.3 4.4 2.6 15 H pz 0.1 0.3 0.0 0.0 0.3 0.0 15 H px 0.1 0.0 0.0 0.1 0.2 0.2 15 H py 0.1 0.0 0.2 0.0 0.3 0.3 16 H s 0.6 1.8 0.0 0.0 0.1 4.7 16 H pz 0.0 0.5 0.0 0.0 0.0 0.3 16 H px 0.0 0.1 0.0 0.2 0.1 0.0 16 H py 0.1 0.0 0.2 0.0 0.0 0.0 17 H s 5.8 1.3 1.2 0.7 0.1 2.1 17 H px 0.6 0.0 0.0 0.1 0.1 0.0 17 H py 1.0 0.3 0.1 0.1 0.0 0.3 18 H s 0.0 0.0 0.5 1.6 9.2 0.6 18 H pz 0.0 0.0 0.1 0.1 1.2 0.1 18 H px 0.0 0.0 0.0 0.1 0.3 0.0 18 H py 0.0 0.0 0.0 0.2 0.1 0.3 19 H s 0.1 1.5 0.8 0.3 4.3 0.7 19 H pz 0.0 0.2 0.1 0.0 0.3 0.1 19 H px 0.2 0.1 0.0 0.1 0.1 0.0 19 H py 0.1 0.6 0.2 0.0 0.1 0.0 20 H s 0.1 4.6 0.3 0.7 7.1 0.0 20 H pz 0.3 0.1 0.0 0.1 0.2 0.1 20 H px 0.0 0.4 0.0 0.0 0.3 0.1 20 H py 0.3 0.6 0.1 0.1 0.5 0.1 21 H s 0.2 1.4 2.2 0.1 1.4 1.6 21 H pz 0.4 0.2 0.0 0.0 0.0 0.0 21 H px 0.0 0.5 0.4 0.1 0.1 0.1 21 H py 0.0 0.0 0.1 0.0 0.1 0.1 22 H s 0.0 1.7 0.3 2.4 0.5 0.1 22 H pz 0.1 0.1 0.0 0.1 0.1 0.0 22 H px 0.0 0.0 0.2 0.0 0.0 0.1 22 H py 0.0 0.3 0.1 0.2 0.1 0.0 23 H s 0.0 0.1 0.2 0.1 0.7 4.4 23 H pz 0.0 0.0 0.1 0.1 0.0 0.8 23 H px 0.0 0.0 0.1 0.0 0.1 0.1 23 H py 0.0 0.0 0.0 0.0 0.0 0.1 24 H s 0.0 0.0 0.3 5.5 0.5 0.2 24 H pz 0.1 0.0 0.1 0.9 0.0 0.1 24 H px 0.0 0.0 0.0 0.3 0.0 0.0 24 H py 0.0 0.0 0.0 0.1 0.3 0.0 25 H s 0.1 4.8 0.2 2.5 0.1 0.9 25 H pz 0.1 0.8 0.3 0.1 0.0 0.2 25 H px 0.0 0.0 0.1 0.3 0.0 0.2 25 H py 0.1 0.7 0.0 0.1 0.0 0.0 26 H s 0.4 4.4 0.4 3.3 0.1 1.3 26 H pz 0.0 0.6 0.0 0.9 0.0 0.1 26 H px 0.1 0.0 0.1 0.1 0.0 0.3 26 H py 0.4 0.8 0.0 0.2 0.1 0.1 27 H s 1.2 0.2 1.0 1.2 0.0 0.9 27 H pz 0.1 0.0 0.1 0.3 0.0 0.0 27 H px 0.0 0.0 0.6 0.1 0.0 0.2 27 H py 0.2 0.2 0.0 0.0 0.0 0.0 28 H s 1.3 0.4 5.4 1.2 0.3 1.4 28 H pz 0.2 0.2 0.3 0.1 0.2 0.1 28 H px 0.4 0.2 0.7 0.1 0.0 0.0 28 H py 0.1 0.0 0.3 0.1 0.3 0.6 29 H s 2.0 0.3 0.9 4.3 2.4 4.4 29 H pz 0.0 0.0 0.1 0.7 0.3 0.3 29 H px 0.0 0.1 0.3 0.3 0.1 0.1 29 H py 0.2 0.0 0.8 0.2 0.1 0.3 30 H s 5.5 1.8 3.1 1.7 0.8 0.7 30 H pz 0.3 0.0 0.0 0.0 0.3 0.0 30 H px 1.0 0.1 0.8 0.6 0.3 0.0 30 H py 0.0 0.1 0.9 0.0 0.0 0.1 31 H s 0.7 1.8 0.6 1.2 0.0 1.6 31 H pz 0.0 0.1 0.3 0.5 0.1 0.2 31 H px 0.2 0.0 0.1 0.0 0.2 0.1 31 H py 0.1 0.2 0.0 0.1 0.0 0.3 32 H s 1.6 0.6 0.6 1.0 0.1 2.8 32 H pz 0.7 0.2 0.1 0.1 0.0 0.5 32 H px 0.0 0.0 0.0 0.0 0.0 0.1 32 H py 0.0 0.0 0.5 0.1 0.2 0.2 126 127 128 129 130 131 0.67733 0.67801 0.68157 0.68562 0.69425 0.69772 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.3 1.3 0.2 2.7 4.4 0.9 0 C pz 0.6 9.9 8.2 0.3 1.8 1.7 0 C px 0.8 0.2 0.1 1.9 9.5 3.5 0 C py 1.8 6.8 1.5 0.1 7.3 1.1 0 C dz2 0.0 0.0 0.1 0.2 0.0 0.0 0 C dxz 0.0 0.2 0.1 0.0 0.1 0.0 0 C dyz 0.1 0.8 0.1 0.1 0.1 0.0 0 C dxy 0.1 0.3 0.0 0.0 0.3 0.0 1 C s 0.0 0.0 0.0 0.0 1.0 0.1 1 C pz 0.8 0.7 3.1 0.8 0.0 1.2 1 C px 0.2 3.1 0.1 0.1 2.3 4.5 1 C py 0.1 0.4 0.0 0.2 0.4 1.6 1 C dyz 0.1 0.3 0.0 0.1 0.1 0.1 2 C s 0.6 0.3 0.1 0.3 0.8 4.4 2 C pz 0.2 0.1 0.7 0.0 2.3 6.8 2 C px 1.2 0.1 1.7 4.7 1.1 0.1 2 C py 0.0 1.4 0.5 0.0 0.6 4.8 2 C dyz 0.0 0.0 0.0 0.0 0.1 0.2 2 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.2 2 C dxy 0.0 0.2 0.0 0.0 0.1 0.3 3 C s 0.1 0.4 0.1 0.5 0.6 1.5 3 C pz 0.3 1.2 5.2 0.0 0.9 0.5 3 C px 0.1 0.2 0.0 0.1 0.1 0.6 3 C py 0.5 0.3 2.8 1.2 2.8 1.7 3 C dyz 0.0 0.2 0.0 0.0 0.0 0.6 3 C dxy 0.0 0.0 0.0 0.0 0.1 0.1 4 C s 0.2 0.3 0.0 0.1 0.2 0.0 4 C pz 0.1 0.2 1.3 1.2 0.4 1.1 4 C px 0.0 0.0 0.5 0.1 0.4 0.1 4 C py 0.0 0.0 0.6 3.3 2.6 3.1 4 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 4 C dxz 0.0 0.0 0.2 0.0 0.0 0.1 4 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 4 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 5 C s 0.3 0.2 0.5 1.6 0.0 3.6 5 C pz 0.5 1.0 0.6 0.8 0.9 0.1 5 C px 2.1 0.3 2.3 0.0 0.3 0.0 5 C py 0.3 0.6 0.3 4.4 0.7 1.7 5 C dz2 0.0 0.2 0.1 0.0 0.0 0.0 5 C dxz 0.0 0.0 0.3 0.0 0.1 0.0 5 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 6 C s 0.1 0.2 0.5 0.2 0.1 0.2 6 C pz 0.3 1.8 1.1 2.3 0.8 0.1 6 C px 1.3 0.3 0.9 0.1 0.1 0.2 6 C py 0.0 0.9 0.0 0.6 0.7 0.0 6 C dz2 0.0 0.0 0.2 0.0 0.0 0.0 6 C dxz 0.0 0.0 0.0 0.0 0.1 0.0 6 C dyz 0.1 0.0 0.0 0.1 0.0 0.0 6 C dx2y2 0.1 0.0 0.1 0.0 0.0 0.0 7 C s 1.6 0.5 0.5 0.3 0.5 0.4 7 C pz 0.2 0.8 1.0 2.2 0.0 0.4 7 C px 0.2 0.1 1.3 0.1 0.0 1.0 7 C py 0.2 1.6 0.9 0.0 0.7 0.0 7 C dxz 0.2 0.1 0.5 0.0 0.0 0.0 7 C dyz 0.0 0.0 0.2 0.0 0.0 0.0 7 C dxy 0.0 0.2 0.0 0.1 0.0 0.0 8 C s 0.2 0.1 0.3 0.1 0.3 0.2 8 C pz 0.2 0.0 0.9 0.7 0.0 0.0 8 C px 1.3 0.3 1.2 0.3 0.1 0.0 8 C py 0.4 0.8 1.5 0.2 1.8 3.4 8 C dz2 0.2 0.0 0.0 0.0 0.1 0.0 8 C dxz 0.0 0.0 0.1 0.1 0.0 0.0 8 C dyz 0.0 0.3 0.0 0.1 0.0 0.0 8 C dx2y2 0.0 0.1 0.0 0.1 0.0 0.2 9 C s 0.1 0.1 1.3 0.2 0.1 1.3 9 C pz 0.0 0.4 1.3 1.2 1.9 0.2 9 C px 0.3 0.5 0.7 0.4 0.0 2.2 9 C py 0.5 1.0 0.1 0.1 0.0 2.9 9 C dz2 0.1 0.2 0.1 0.0 0.0 0.0 10 C s 1.8 0.0 0.1 0.3 0.1 0.0 10 C pz 4.8 1.5 0.5 0.6 0.1 0.0 10 C px 1.0 0.1 0.1 1.7 0.0 0.7 10 C py 3.5 0.6 3.5 0.0 3.1 0.3 10 C dxz 0.1 0.0 0.1 0.3 0.1 0.0 10 C dyz 0.0 0.0 0.0 0.0 0.2 0.0 10 C dxy 0.0 0.2 0.0 0.0 0.2 0.0 11 C s 9.1 6.8 3.4 2.5 3.5 0.0 11 C pz 19.4 0.2 7.0 3.7 2.3 4.8 11 C px 0.3 1.6 1.6 13.7 1.0 0.3 11 C py 5.9 2.0 1.3 0.0 1.4 0.6 11 C dz2 0.1 0.0 0.0 0.4 0.0 0.1 11 C dxz 0.6 0.1 0.0 0.4 0.0 0.0 11 C dyz 0.6 0.0 0.1 0.6 0.2 0.1 11 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 12 C s 0.4 0.2 0.1 0.4 0.2 0.1 12 C pz 1.2 4.9 2.7 0.1 0.9 0.0 12 C px 0.1 0.0 0.3 0.2 1.4 0.4 12 C py 0.3 0.5 1.7 3.3 0.4 1.2 12 C dz2 0.1 0.3 0.2 0.0 0.0 0.0 12 C dyz 0.0 0.1 0.0 0.0 0.2 0.1 12 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 13 O s 0.1 0.3 0.1 0.1 0.3 0.0 13 O pz 0.9 1.1 0.4 0.2 0.3 0.4 13 O px 0.0 0.2 0.0 0.1 0.1 0.0 13 O py 0.6 0.4 0.5 0.8 0.3 0.1 13 O dz2 0.1 0.3 0.1 0.0 0.0 0.0 13 O dyz 0.1 0.3 0.1 0.1 0.0 0.0 14 O s 0.1 0.2 0.1 0.1 0.1 0.3 14 O pz 0.5 0.7 0.2 0.0 0.3 0.1 14 O px 0.0 0.1 0.9 0.0 0.1 0.0 14 O py 0.2 0.1 0.1 0.0 0.1 0.0 15 H s 0.1 12.0 1.0 0.4 9.5 0.2 15 H pz 0.0 1.0 0.3 0.3 0.4 0.0 15 H px 0.0 0.1 0.0 0.1 0.4 0.0 15 H py 0.0 0.7 0.0 0.0 0.8 0.0 16 H s 0.0 1.0 2.6 3.5 0.1 0.7 16 H pz 0.0 0.1 0.3 0.5 0.0 0.1 16 H px 0.0 0.0 0.0 0.1 0.1 0.0 16 H py 0.0 0.0 0.1 0.0 0.1 0.1 17 H s 1.8 1.6 1.5 0.3 0.4 0.5 17 H pz 0.2 0.0 0.1 0.2 0.0 0.1 17 H px 0.1 0.1 0.0 0.1 0.0 0.2 17 H py 0.2 0.1 0.2 0.1 0.0 0.0 18 H s 0.9 2.2 0.0 0.8 2.1 2.4 18 H pz 0.0 0.0 0.2 0.0 0.2 0.0 18 H px 0.1 0.6 0.0 0.0 0.1 0.2 18 H py 0.0 0.0 0.1 0.0 0.2 0.4 19 H s 0.6 0.2 3.9 2.3 2.0 6.5 19 H pz 0.0 0.0 0.5 0.0 0.2 0.2 19 H px 0.1 0.0 0.2 0.4 0.0 0.2 19 H py 0.0 0.1 0.2 0.3 0.0 0.8 20 H s 0.4 1.0 0.8 1.9 0.6 1.3 20 H px 0.1 0.1 0.2 0.2 0.2 0.0 20 H py 0.0 0.2 0.1 0.4 0.0 0.0 21 H s 0.2 0.2 0.3 0.4 0.2 1.1 21 H pz 0.0 0.0 0.0 0.0 0.1 0.4 21 H px 0.0 0.0 0.0 0.0 0.0 0.2 21 H py 0.0 0.1 0.0 0.1 0.0 0.1 22 H s 0.0 0.0 0.3 0.0 0.0 0.2 22 H pz 0.1 0.1 0.1 0.0 0.0 0.1 22 H py 0.1 0.0 0.2 0.0 0.2 0.0 23 H s 0.0 0.7 2.0 0.4 2.6 6.3 23 H pz 0.0 0.0 0.5 0.0 0.0 0.2 23 H px 0.0 0.0 0.3 0.0 0.2 0.0 23 H py 0.0 0.1 0.1 0.0 0.3 0.8 24 H s 0.4 1.0 0.0 0.6 0.0 1.2 24 H pz 0.2 0.2 0.0 0.1 0.2 0.0 24 H py 0.0 0.0 0.0 0.5 0.0 0.5 25 H s 0.1 0.6 0.6 0.2 1.3 0.1 25 H pz 0.2 0.1 0.5 0.0 0.1 0.0 25 H px 0.0 0.1 0.2 0.1 0.0 0.0 25 H py 0.0 0.0 0.0 0.1 0.1 0.0 26 H s 0.2 1.1 0.3 0.2 0.0 0.0 26 H py 0.0 0.4 0.1 0.0 0.0 0.2 27 H s 0.0 1.3 0.8 0.0 0.0 0.3 27 H pz 0.0 0.1 0.6 0.1 0.2 0.0 27 H px 0.2 0.0 0.2 0.1 0.0 0.1 27 H py 0.0 0.0 0.0 0.0 0.0 0.5 28 H s 0.0 1.2 1.4 1.4 4.2 0.1 28 H pz 0.6 0.6 0.3 0.2 0.1 0.0 28 H px 0.0 0.1 0.2 0.3 0.0 0.0 28 H py 0.4 0.2 0.4 0.0 0.2 0.0 29 H s 2.4 1.7 1.9 0.5 0.5 2.3 29 H pz 0.2 0.3 0.3 0.0 0.0 0.5 29 H py 0.0 0.2 0.0 0.1 0.1 0.0 30 H s 0.5 1.1 0.4 3.6 0.2 0.1 30 H pz 0.0 0.2 0.2 0.0 0.1 0.2 30 H px 0.3 0.5 0.0 0.6 0.0 0.1 30 H py 0.0 0.1 0.1 0.0 0.1 0.1 31 H s 14.0 0.3 0.5 11.7 1.9 0.2 31 H pz 1.6 0.2 0.1 0.8 0.3 0.0 31 H px 0.5 0.1 0.1 0.5 0.0 0.0 31 H py 0.4 0.1 0.0 0.1 0.0 0.1 32 H s 0.1 0.2 1.0 0.0 0.7 0.1 32 H pz 0.0 0.0 0.1 0.0 0.1 0.1 32 H py 0.2 0.2 0.4 0.1 0.1 0.0 132 133 134 135 136 137 0.70392 0.70958 0.71619 0.71979 0.72291 0.72478 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.8 1.1 0.3 0.5 0.4 2.8 0 C pz 3.0 3.5 0.7 0.1 0.5 0.1 0 C px 5.5 2.5 0.1 0.0 0.1 0.4 0 C py 0.2 0.2 1.1 13.0 0.2 0.3 0 C dz2 0.0 0.0 0.3 0.2 0.3 0.0 0 C dxz 0.0 0.0 0.1 0.0 0.1 0.0 0 C dyz 0.3 0.1 0.0 0.0 0.0 0.2 0 C dx2y2 0.2 0.0 0.1 0.1 0.0 0.0 1 C s 0.1 0.2 1.5 2.2 0.5 0.3 1 C pz 2.7 3.7 1.7 0.5 7.1 0.5 1 C px 2.0 1.4 0.9 0.2 0.5 1.5 1 C py 1.3 8.4 0.5 18.1 0.9 0.3 1 C dyz 0.1 0.1 0.0 0.2 0.0 0.1 1 C dx2y2 0.0 0.0 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 1.1 12.3 0.6 0.4 2.1 1.0 2 C pz 2.6 5.2 1.3 0.1 5.0 0.4 2 C px 3.3 1.0 3.4 3.8 6.7 4.6 2 C py 0.3 10.9 0.3 0.0 1.6 1.5 2 C dz2 0.1 0.0 0.0 0.1 0.1 0.1 2 C dxz 0.5 0.0 0.1 0.0 0.0 0.1 2 C dyz 0.0 0.0 0.1 0.4 0.0 0.0 2 C dx2y2 0.1 0.0 0.0 0.0 0.2 0.0 2 C dxy 0.3 0.2 0.1 0.1 0.3 0.1 3 C s 0.1 0.1 0.7 0.6 0.2 0.3 3 C pz 0.5 0.4 0.1 0.0 2.9 3.8 3 C px 1.3 1.1 0.8 0.2 0.5 2.3 3 C py 0.0 5.2 0.0 4.7 0.2 0.6 3 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 3 C dxz 0.0 0.4 0.0 0.0 0.8 0.0 3 C dx2y2 0.1 0.0 0.1 0.1 0.0 0.0 3 C dxy 0.1 0.1 0.0 0.0 0.1 0.0 4 C s 0.5 0.1 4.3 0.1 0.2 0.6 4 C pz 1.9 1.3 0.6 0.3 0.0 0.2 4 C px 0.0 0.0 1.9 0.3 0.2 1.5 4 C py 1.3 0.6 0.9 0.0 1.7 2.8 4 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 4 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.2 5 C s 0.1 1.4 0.3 0.6 0.8 2.2 5 C pz 2.1 0.2 1.2 6.2 1.4 1.1 5 C px 1.5 0.2 0.4 0.1 0.1 0.7 5 C py 0.1 1.8 0.9 1.6 0.9 1.5 5 C dz2 0.0 0.0 0.0 0.2 0.1 0.0 5 C dxz 0.1 0.1 0.4 0.0 0.1 0.0 5 C dx2y2 0.0 0.1 0.1 0.0 0.1 0.1 6 C s 1.3 0.2 5.1 0.9 1.0 0.1 6 C pz 3.5 0.5 1.3 0.3 1.4 2.5 6 C px 0.5 0.5 4.6 0.3 0.5 3.1 6 C py 0.1 1.1 0.1 4.0 3.6 0.5 6 C dz2 0.2 0.0 0.0 0.0 0.0 0.2 6 C dxz 0.2 0.0 0.0 0.0 0.0 0.2 6 C dyz 0.1 0.0 0.1 0.0 0.2 0.0 7 C s 0.7 0.1 2.7 0.1 0.1 2.4 7 C pz 0.6 0.2 0.1 0.1 0.1 0.6 7 C px 1.5 0.1 0.3 0.1 0.1 3.9 7 C py 0.0 0.0 0.9 0.0 0.4 0.3 7 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 7 C dxz 0.0 0.0 0.0 0.0 0.1 0.2 7 C dyz 0.1 0.0 0.1 0.0 0.2 0.1 7 C dx2y2 0.0 0.0 0.6 0.0 0.0 0.0 7 C dxy 0.2 0.0 0.0 0.0 0.0 0.1 8 C s 1.0 2.9 1.1 1.6 1.3 0.7 8 C pz 0.4 1.4 2.0 3.8 0.0 1.5 8 C px 0.0 0.5 3.9 0.1 1.7 0.5 8 C py 0.5 3.3 0.8 0.1 6.8 0.2 8 C dz2 0.0 0.0 0.3 0.0 0.1 0.1 8 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 8 C dyz 0.0 0.1 0.2 0.0 0.0 0.1 8 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 9 C s 0.3 0.1 1.7 0.1 0.8 1.6 9 C pz 0.0 0.2 0.4 1.7 1.4 0.3 9 C px 0.2 1.1 0.4 0.5 2.0 2.1 9 C py 0.8 0.4 0.3 0.0 0.9 3.0 9 C dz2 0.0 0.0 0.0 0.0 0.4 0.1 9 C dxz 0.0 0.0 0.2 0.0 0.1 0.1 9 C dyz 0.2 0.0 0.0 0.0 0.0 0.1 9 C dx2y2 0.0 0.2 0.0 0.1 0.0 0.0 10 C s 1.3 0.4 0.4 0.1 0.0 0.0 10 C pz 1.6 1.1 3.3 0.5 3.9 2.5 10 C px 3.3 0.7 3.5 0.1 0.1 0.0 10 C py 1.3 0.2 0.1 2.6 0.0 3.5 10 C dz2 0.0 0.0 0.2 0.0 0.0 0.0 10 C dxz 0.3 0.0 0.0 0.0 0.0 0.0 10 C dyz 0.0 0.0 0.1 0.1 0.2 0.0 10 C dx2y2 0.0 0.0 0.3 0.1 0.0 0.0 11 C s 0.2 1.0 0.7 0.0 1.7 0.2 11 C pz 3.3 0.0 0.1 0.0 0.5 0.5 11 C px 0.8 1.2 3.6 0.1 1.5 3.1 11 C py 2.8 0.0 1.0 0.0 0.0 3.5 11 C dz2 0.1 0.0 0.4 0.1 0.0 0.0 11 C dxz 0.0 0.0 0.1 0.1 0.2 0.0 11 C dyz 0.0 0.0 0.5 0.0 0.3 0.2 11 C dx2y2 0.0 0.0 0.2 0.1 0.0 0.0 11 C dxy 0.0 0.0 0.2 0.0 0.0 0.1 12 C s 0.8 0.3 0.6 0.0 0.3 0.6 12 C pz 0.3 0.6 1.0 0.1 0.3 1.0 12 C px 0.1 1.5 0.5 0.0 0.5 0.1 12 C py 0.3 0.0 0.8 0.1 0.8 0.3 12 C dxz 0.0 0.0 0.3 0.0 0.0 0.0 12 C dyz 0.2 0.0 0.0 0.1 0.2 0.0 12 C dxy 0.1 0.1 0.0 0.0 0.1 0.0 13 O s 0.0 0.1 0.1 0.0 0.0 0.1 13 O pz 0.2 0.1 0.5 0.1 0.1 0.0 13 O px 0.1 0.2 0.6 0.1 0.4 1.0 13 O py 0.2 0.1 0.4 0.0 0.1 0.0 13 O dz2 0.0 0.0 0.1 0.0 0.0 0.0 13 O dyz 0.1 0.1 0.4 0.0 0.0 0.1 14 O s 0.1 0.0 0.0 0.0 0.1 0.0 14 O pz 0.1 0.3 0.1 0.6 0.3 0.9 14 O px 1.2 1.4 0.1 0.1 0.7 0.9 15 H s 0.0 0.1 0.1 0.7 0.1 0.2 15 H pz 0.1 0.0 0.0 0.3 0.1 0.0 15 H px 0.1 0.0 0.0 0.1 0.2 0.0 15 H py 0.0 0.0 0.3 0.1 0.0 0.0 16 H s 2.9 1.2 0.3 0.6 1.9 0.5 16 H pz 0.2 0.5 0.1 0.1 0.2 0.0 16 H px 0.0 0.0 0.2 0.1 0.0 0.0 16 H py 0.7 0.0 0.0 0.0 0.0 0.2 17 H s 2.0 0.2 2.9 3.1 0.2 0.4 17 H pz 0.1 0.1 0.0 0.0 0.0 0.1 17 H px 0.0 0.3 0.0 0.4 0.0 0.0 17 H py 0.3 0.0 0.5 1.0 0.0 0.0 18 H s 0.0 0.2 0.1 4.9 0.7 0.1 18 H pz 0.0 0.2 0.0 0.2 0.1 0.0 18 H px 0.1 0.1 0.0 0.0 0.2 0.1 18 H py 0.0 0.1 0.0 0.5 0.1 0.0 19 H s 3.8 0.6 1.0 0.6 1.2 0.2 19 H pz 0.1 0.1 0.1 0.1 0.0 0.1 19 H px 0.3 0.1 0.1 0.1 0.0 0.1 19 H py 0.0 0.2 0.1 0.0 0.3 0.0 20 H s 0.1 2.3 0.3 0.2 1.1 2.3 20 H pz 0.1 0.0 0.0 0.6 0.0 0.0 20 H px 0.0 0.1 0.2 0.2 0.4 0.0 20 H py 0.0 0.4 0.0 0.1 0.0 0.5 21 H s 3.5 0.5 0.6 2.2 5.7 6.0 21 H px 0.3 0.0 0.2 0.5 0.8 0.9 21 H py 0.2 0.0 0.1 0.0 0.0 0.1 22 H s 0.5 0.7 0.2 0.3 1.0 0.8 22 H pz 0.0 0.0 0.0 0.1 0.0 0.4 22 H px 0.0 0.0 0.1 0.0 0.2 0.0 22 H py 0.0 0.1 0.2 0.0 0.1 0.0 23 H s 0.1 2.3 0.1 0.4 4.1 0.2 23 H pz 0.2 0.0 0.1 0.0 0.3 0.1 23 H px 0.3 0.5 0.1 0.0 0.7 0.1 23 H py 0.1 0.0 0.0 0.0 0.1 0.1 24 H s 1.1 0.1 0.1 1.2 0.1 0.6 24 H pz 0.1 0.0 0.0 0.3 0.0 0.2 24 H px 0.2 0.0 0.0 0.0 0.0 0.6 24 H py 0.1 0.2 0.0 0.1 0.0 0.2 25 H s 2.5 0.0 1.2 0.7 0.8 0.1 25 H pz 0.3 0.0 0.1 0.0 0.0 0.1 25 H px 0.5 0.1 1.5 0.0 0.0 0.1 25 H py 0.0 0.0 0.0 0.3 0.3 0.0 26 H s 0.1 0.0 3.4 0.9 0.2 1.0 26 H pz 0.0 0.1 0.1 0.2 0.2 0.3 26 H px 0.0 0.0 0.3 0.0 0.0 0.1 26 H py 0.0 0.0 0.1 0.0 0.3 0.1 27 H s 0.7 0.1 0.1 0.1 1.1 0.3 27 H px 0.1 0.1 0.0 0.0 0.1 0.3 27 H py 0.2 0.1 0.0 0.0 0.3 0.2 28 H s 4.4 0.0 1.3 0.9 0.1 0.1 28 H pz 0.4 0.0 0.4 0.0 0.2 0.1 28 H px 0.3 0.1 0.0 0.0 0.0 0.1 28 H py 0.0 0.0 0.1 0.3 0.0 0.1 29 H s 2.8 0.1 3.4 1.3 0.1 2.3 29 H pz 0.7 0.0 0.4 0.2 0.0 0.0 29 H px 0.1 0.0 0.3 0.0 0.6 0.4 29 H py 0.0 0.0 0.3 0.0 0.1 0.3 30 H s 0.4 0.1 2.7 0.0 0.2 0.1 30 H pz 0.1 0.0 0.1 0.1 0.4 0.1 30 H px 0.1 0.1 0.3 0.0 0.0 0.0 30 H py 0.2 0.0 0.4 0.0 0.0 0.0 31 H s 0.9 0.0 0.2 0.6 0.9 0.1 31 H pz 0.0 0.0 0.3 0.2 0.0 0.0 31 H px 0.1 0.1 0.1 0.1 0.0 0.4 31 H py 0.0 0.1 0.3 0.0 0.3 0.0 32 H s 0.3 0.4 0.4 0.2 0.1 0.7 32 H pz 0.1 0.1 0.0 0.1 0.0 0.1 32 H py 0.0 0.1 0.0 0.0 0.0 0.3 138 139 140 141 142 143 0.73256 0.73875 0.74871 0.75112 0.76392 0.77533 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 3.3 0.3 2.5 0.8 0.4 0.1 0 C pz 2.7 2.1 0.6 8.1 0.0 1.2 0 C px 1.1 0.9 0.9 0.0 0.5 0.1 0 C py 2.1 1.3 0.4 3.0 0.1 0.3 0 C dz2 0.0 0.0 0.2 0.2 0.0 0.1 0 C dxz 0.0 0.0 0.2 0.6 0.0 0.2 0 C dyz 0.0 0.0 0.0 0.6 0.1 0.1 0 C dx2y2 0.1 0.1 0.1 0.1 0.0 0.0 1 C s 0.8 0.0 12.9 1.3 2.6 0.1 1 C pz 0.0 0.1 0.6 2.6 0.1 3.4 1 C px 0.2 3.4 1.8 0.0 2.0 0.1 1 C py 0.4 0.3 0.1 0.0 1.1 0.3 1 C dz2 0.0 0.0 0.1 0.0 0.0 0.1 1 C dxz 0.0 0.0 0.0 0.2 0.0 0.0 1 C dx2y2 0.1 0.2 0.1 0.0 0.1 0.0 1 C dxy 0.0 0.0 0.0 0.1 0.1 0.0 2 C s 0.1 0.0 5.5 0.7 0.0 0.1 2 C pz 0.2 0.1 1.9 0.0 0.2 0.0 2 C px 1.6 0.2 1.5 5.2 0.7 1.4 2 C py 0.8 0.2 2.3 6.2 4.4 0.5 2 C dxz 0.0 0.5 0.2 0.6 0.1 0.0 2 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 2 C dx2y2 0.3 0.0 0.1 0.9 0.3 0.1 2 C dxy 0.0 0.0 0.2 0.3 0.0 0.1 3 C s 1.2 1.2 3.2 0.1 2.8 1.3 3 C pz 2.3 2.2 2.4 4.7 1.6 2.4 3 C px 0.3 2.2 5.0 3.5 0.0 0.8 3 C py 6.0 1.5 0.6 2.2 1.9 0.1 3 C dz2 0.1 0.3 0.0 0.1 0.0 0.1 3 C dxz 0.0 0.0 0.0 0.1 0.0 0.3 3 C dyz 0.0 0.0 0.1 0.3 0.0 0.0 3 C dxy 0.0 0.2 0.0 0.3 0.0 0.0 4 C s 0.0 1.0 2.8 0.1 0.2 0.3 4 C pz 0.1 0.6 0.3 0.2 0.2 0.3 4 C px 0.0 2.2 2.3 0.2 1.2 0.2 4 C py 0.5 0.7 0.7 0.4 2.4 2.1 4 C dxz 0.1 0.2 0.2 0.2 0.1 0.0 4 C dyz 0.0 0.3 0.0 0.0 0.0 0.0 4 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 4 C dxy 0.1 0.1 0.0 0.1 0.1 0.0 5 C s 0.3 1.3 0.5 1.1 0.3 9.0 5 C pz 3.1 1.7 1.5 0.5 0.4 0.0 5 C px 0.2 6.7 0.1 0.3 0.1 8.5 5 C py 2.0 2.8 0.2 0.6 0.1 1.6 5 C dz2 0.1 0.1 0.0 0.0 0.0 0.9 5 C dyz 0.0 0.2 0.0 0.1 0.1 0.2 5 C dx2y2 0.0 0.3 0.0 0.0 0.0 0.1 6 C s 0.0 0.5 0.9 0.9 0.6 5.4 6 C pz 0.9 0.5 0.8 1.3 1.8 1.0 6 C px 0.0 3.2 0.8 0.4 0.2 11.4 6 C py 0.8 3.8 0.0 0.5 0.7 3.2 6 C dz2 0.3 0.0 0.0 0.0 0.1 0.6 6 C dyz 0.1 0.0 0.1 0.1 0.0 0.1 6 C dx2y2 0.0 0.6 0.0 0.1 0.0 0.2 7 C s 0.1 0.3 0.1 0.5 0.8 1.6 7 C pz 3.2 1.0 0.3 0.3 1.4 0.9 7 C px 0.2 5.4 0.1 0.3 1.3 1.9 7 C py 7.1 2.3 0.2 2.4 0.9 3.7 7 C dz2 0.1 0.1 0.0 0.0 0.0 0.1 7 C dx2y2 0.0 0.1 0.1 0.0 0.0 0.2 7 C dxy 0.3 0.0 0.0 0.0 0.1 0.1 8 C s 0.6 0.2 0.4 0.4 5.0 1.1 8 C pz 3.8 1.7 0.3 0.1 5.1 0.1 8 C px 0.0 2.1 1.6 1.9 0.8 0.1 8 C py 0.0 0.5 0.3 0.7 0.2 0.1 8 C dz2 0.4 0.0 0.2 0.3 0.2 0.0 8 C dxz 0.0 0.1 0.1 0.0 0.2 0.0 8 C dyz 0.0 0.1 0.1 0.0 0.3 0.0 8 C dx2y2 0.1 0.1 0.2 0.2 0.1 0.0 9 C s 1.5 0.7 0.1 0.0 8.4 0.2 9 C pz 3.0 5.2 1.2 0.1 6.2 0.4 9 C px 0.7 3.2 2.7 4.5 0.9 0.3 9 C py 1.0 1.0 0.2 3.9 1.5 0.3 9 C dz2 0.1 0.0 0.0 0.0 0.0 0.2 9 C dyz 0.1 0.0 0.0 0.2 1.0 0.0 9 C dx2y2 0.0 0.4 0.1 0.1 0.0 0.0 10 C s 0.2 0.1 0.8 0.1 2.1 0.5 10 C pz 0.1 1.1 1.9 0.3 0.0 0.3 10 C px 0.1 2.7 0.5 1.0 0.6 0.9 10 C py 4.2 0.3 0.9 0.1 4.3 2.3 10 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 10 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 10 C dxy 0.0 0.1 0.0 0.0 0.1 0.5 11 C s 0.2 1.9 0.0 1.2 0.2 0.0 11 C pz 4.3 0.1 0.2 1.1 0.8 0.1 11 C px 0.2 0.0 0.1 0.4 0.2 0.4 11 C py 3.6 0.1 0.0 0.1 0.3 0.3 11 C dz2 0.0 0.2 0.0 0.0 0.1 0.6 11 C dxz 0.0 0.2 0.0 0.0 0.0 0.3 11 C dyz 0.1 0.0 0.2 0.0 0.0 0.1 11 C dxy 0.1 0.1 0.0 0.0 0.0 0.7 12 C s 0.5 0.2 0.3 0.8 1.1 0.1 12 C pz 1.2 0.1 0.2 0.7 0.0 0.2 12 C px 0.9 0.0 0.5 0.0 1.6 0.0 12 C py 0.4 2.8 0.1 0.0 0.7 1.9 12 C dxz 0.1 0.1 0.1 0.1 0.1 0.1 13 O s 0.0 0.3 0.0 0.0 0.1 0.0 13 O pz 0.2 0.2 0.4 0.1 0.1 0.0 13 O px 0.1 0.1 0.7 0.4 4.7 0.0 13 O py 0.1 0.4 0.1 0.1 0.1 0.0 13 O dyz 0.0 0.1 0.1 0.0 0.0 0.0 14 O s 0.1 0.4 0.0 0.0 0.5 0.1 14 O pz 1.2 0.0 0.0 0.1 0.2 0.0 14 O px 0.0 0.7 0.1 0.9 0.1 0.4 14 O py 0.1 0.1 0.0 0.1 0.0 0.0 15 H s 0.4 0.1 0.9 0.0 1.8 0.0 15 H pz 0.1 0.0 0.0 1.0 0.1 0.0 15 H px 0.0 0.0 0.1 0.2 0.1 0.1 15 H py 0.2 0.0 0.6 1.2 0.1 0.1 16 H s 0.5 1.0 2.3 0.6 0.8 0.5 16 H pz 0.1 0.3 0.2 0.0 0.2 0.1 16 H px 0.0 0.0 0.3 0.3 0.1 0.3 16 H py 0.1 0.0 0.3 0.0 0.0 0.1 17 H s 0.2 0.8 6.6 1.0 0.2 0.2 17 H pz 0.1 0.1 0.0 2.5 0.0 0.1 17 H px 0.0 0.0 0.0 0.2 0.0 0.0 17 H py 0.0 0.1 0.9 0.1 0.1 0.1 18 H s 0.2 0.8 0.8 0.1 0.4 2.0 18 H pz 0.0 0.2 0.0 0.3 0.0 0.2 18 H px 0.0 0.1 0.1 0.2 0.6 0.0 18 H py 0.0 0.0 0.0 0.0 0.0 0.1 19 H s 0.5 0.7 2.7 0.0 0.2 0.2 19 H pz 0.0 0.1 0.3 0.1 0.1 0.1 19 H px 0.0 0.2 0.5 2.6 0.1 0.0 19 H py 0.1 0.2 0.1 1.0 0.5 0.0 20 H s 3.1 0.4 1.1 0.4 0.6 0.1 20 H pz 0.0 0.2 0.3 0.3 0.1 0.0 20 H px 0.0 0.0 0.6 0.3 0.1 0.0 20 H py 0.5 0.1 0.0 0.1 0.2 0.1 21 H s 0.5 0.3 1.7 0.5 2.9 2.8 21 H pz 0.1 0.5 0.0 0.4 0.1 0.0 21 H px 0.0 0.0 0.1 0.1 0.2 0.3 21 H py 0.0 0.0 0.3 0.8 0.0 0.2 22 H s 4.6 0.1 0.5 4.3 0.9 0.7 22 H pz 0.7 0.0 0.0 0.1 0.3 0.0 22 H px 0.0 0.0 0.0 0.7 0.0 0.2 22 H py 0.1 0.2 0.1 0.6 0.1 0.1 23 H s 1.2 1.8 2.2 0.0 0.6 0.6 23 H pz 0.1 0.5 0.3 0.7 0.0 0.6 23 H px 0.0 0.1 0.1 0.8 0.1 0.1 23 H py 0.3 0.0 0.2 0.3 0.0 0.1 24 H s 1.5 0.9 0.8 0.0 0.4 0.1 24 H pz 0.1 0.2 0.1 0.1 0.0 0.1 24 H px 0.1 0.4 0.0 0.0 0.0 0.1 24 H py 0.1 0.1 0.0 0.0 0.0 0.6 25 H s 0.0 0.3 0.2 0.2 0.5 0.1 25 H pz 0.0 0.0 0.0 0.4 0.2 0.2 25 H px 0.0 0.0 0.2 0.1 0.0 0.5 25 H py 0.5 0.5 0.1 0.2 0.0 0.8 26 H s 1.4 0.6 0.2 0.0 1.2 0.1 26 H pz 0.5 0.2 0.0 0.0 1.0 0.1 26 H px 0.0 0.2 0.1 0.0 0.0 0.0 26 H py 0.2 0.0 0.0 0.4 0.0 0.0 27 H s 1.6 2.1 0.0 0.6 0.9 0.1 27 H pz 0.4 0.2 0.0 0.0 1.1 0.1 27 H px 0.1 0.4 0.0 0.3 0.1 0.0 27 H py 0.0 0.2 0.0 0.4 0.2 0.1 28 H s 0.4 0.2 1.0 0.1 0.1 0.6 28 H pz 0.1 0.0 0.2 0.0 0.0 0.0 28 H px 0.0 0.0 0.0 0.0 0.1 0.6 28 H py 0.3 0.0 0.1 0.0 0.2 0.0 29 H s 3.6 0.0 0.4 0.3 0.1 0.1 29 H pz 0.3 0.1 0.0 0.0 0.1 0.5 29 H px 0.3 0.2 0.1 0.0 0.0 1.0 29 H py 0.0 0.1 0.2 0.0 0.1 0.1 30 H s 0.1 0.1 0.0 0.0 0.6 0.8 30 H pz 0.1 0.2 0.0 0.0 0.1 0.2 30 H py 0.0 0.3 0.0 0.0 0.0 0.6 31 H s 0.1 0.2 0.0 0.0 0.0 0.5 31 H pz 0.0 0.1 0.1 0.0 0.0 0.3 31 H py 0.1 0.6 0.1 0.1 0.0 0.5 32 H s 0.2 0.0 0.1 0.0 0.0 0.0 32 H pz 0.1 0.0 0.0 0.0 0.0 0.0 32 H px 0.0 0.0 0.0 0.0 0.1 0.0 32 H py 0.1 0.0 0.0 0.2 0.0 0.1 144 145 146 147 148 149 0.78573 0.81400 0.82425 0.84722 0.84971 0.90613 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.4 0.4 0.1 0.2 0.0 0 C pz 0.3 0.2 0.0 0.2 0.0 0.1 0 C px 0.2 0.0 0.0 0.0 0.0 0.0 0 C py 0.6 0.2 2.5 0.5 2.0 0.0 0 C dz2 0.0 0.0 0.1 0.0 0.3 0.0 0 C dxz 0.0 0.2 0.0 0.0 0.0 0.1 0 C dyz 0.0 0.2 0.1 0.0 0.2 0.0 0 C dx2y2 0.0 0.2 0.3 0.1 0.1 0.0 0 C dxy 0.1 0.0 0.1 0.0 0.2 0.0 1 C s 0.0 0.7 1.0 0.0 1.2 0.0 1 C pz 0.3 0.9 0.0 0.0 0.0 0.1 1 C px 0.4 4.0 3.1 0.1 0.0 0.5 1 C py 0.2 0.3 0.3 0.0 0.3 0.0 1 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 1 C dxz 0.0 0.5 0.0 0.0 0.0 0.2 1 C dx2y2 0.0 0.2 0.2 0.1 0.0 0.0 1 C dxy 0.1 0.0 0.1 0.0 0.3 0.0 2 C s 0.2 0.2 0.1 0.4 0.3 0.2 2 C pz 0.1 0.3 0.0 0.1 0.1 0.1 2 C px 1.6 0.0 1.8 0.5 1.5 0.0 2 C py 0.0 2.4 0.0 0.6 0.0 0.2 2 C dxz 0.0 0.3 0.0 0.1 0.0 0.1 2 C dyz 0.0 0.1 0.1 0.1 0.2 0.0 2 C dxy 0.0 0.4 0.1 0.1 0.0 0.0 3 C s 1.2 0.2 0.2 0.0 0.4 0.1 3 C pz 0.2 3.0 1.5 0.2 0.6 0.7 3 C px 0.7 0.7 2.9 0.7 5.9 0.2 3 C py 3.9 1.5 1.7 0.7 0.1 0.0 3 C dz2 0.2 0.0 0.1 0.0 0.0 0.0 3 C dxz 0.0 0.4 0.1 0.2 0.1 0.1 3 C dyz 0.0 0.2 0.0 0.0 0.0 0.1 3 C dx2y2 0.0 0.0 0.1 0.0 0.1 0.0 3 C dxy 0.0 0.1 0.3 0.1 0.0 0.0 4 C s 2.5 1.9 0.0 0.0 5.7 0.2 4 C pz 0.1 0.4 8.3 7.2 0.5 0.1 4 C px 1.1 1.7 2.0 0.3 7.2 0.0 4 C py 0.2 8.2 3.1 0.6 2.0 1.1 4 C dz2 0.0 0.2 0.0 0.0 0.3 0.0 4 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 4 C dyz 0.0 0.2 0.0 0.0 0.0 0.1 4 C dx2y2 0.2 0.1 0.0 0.0 0.2 0.0 4 C dxy 0.0 0.6 0.2 0.0 0.1 0.1 5 C s 0.2 2.1 3.4 0.0 5.3 0.0 5 C pz 2.3 0.7 0.9 4.2 3.7 0.1 5 C px 1.5 0.3 0.4 0.3 4.6 0.2 5 C py 0.0 0.2 0.5 0.4 0.3 0.1 5 C dxz 0.0 0.0 0.0 0.0 0.3 0.1 5 C dyz 0.0 0.1 0.3 0.0 0.0 0.0 6 C s 4.9 1.5 2.6 2.2 0.6 0.4 6 C pz 4.5 0.7 3.9 1.6 1.0 0.9 6 C px 0.6 0.4 0.4 0.2 0.6 0.0 6 C py 0.7 0.0 0.6 0.5 0.4 0.1 6 C dz2 0.2 0.0 0.0 0.0 0.0 0.1 6 C dxz 0.2 0.0 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 0.1 0.0 0.0 0.0 0.0 0.0 7 C s 4.4 1.6 0.5 1.2 3.5 0.4 7 C pz 0.6 2.7 1.2 7.8 3.2 3.1 7 C px 2.4 0.3 0.3 0.8 0.7 0.5 7 C py 6.3 0.8 6.6 1.3 0.5 0.0 7 C dz2 0.1 0.0 0.0 0.1 0.0 0.2 7 C dxz 0.0 0.1 0.2 0.1 0.0 0.1 7 C dyz 0.2 0.1 0.0 0.0 0.0 0.0 7 C dx2y2 0.1 0.2 0.0 0.5 0.4 0.0 7 C dxy 0.1 0.0 0.0 0.3 0.0 0.8 8 C s 8.1 0.1 0.6 2.4 3.7 0.9 8 C pz 2.4 3.1 0.4 1.2 4.0 0.0 8 C px 1.2 0.8 1.5 0.0 0.5 2.4 8 C py 0.4 0.3 0.1 5.3 0.3 0.1 8 C dz2 0.0 0.0 0.0 0.1 0.1 0.2 8 C dxz 0.0 0.0 0.0 0.4 0.0 0.0 8 C dyz 0.2 0.0 0.0 0.1 0.1 0.0 8 C dx2y2 0.1 0.1 0.0 0.0 0.0 0.1 8 C dxy 0.0 0.0 0.1 0.1 0.2 0.2 9 C s 2.5 7.5 1.4 0.1 3.2 0.1 9 C pz 0.5 3.1 0.4 4.9 1.4 0.1 9 C px 2.8 0.3 0.3 2.1 3.1 1.6 9 C py 2.3 7.2 0.6 0.0 0.3 0.6 9 C dz2 0.3 0.2 0.1 0.0 0.0 0.0 9 C dxz 0.0 0.1 0.1 0.2 0.1 0.0 9 C dyz 0.0 0.0 0.3 0.1 0.0 0.1 9 C dx2y2 0.1 0.1 0.0 0.0 0.1 0.1 9 C dxy 0.0 0.0 0.1 0.1 0.0 0.0 10 C s 0.6 0.2 6.5 5.3 0.1 9.3 10 C pz 0.1 3.4 0.9 0.1 1.3 1.4 10 C px 1.4 0.3 0.1 1.9 0.3 0.3 10 C py 0.4 3.9 0.4 1.1 0.7 0.0 10 C dz2 0.0 0.3 0.0 0.0 0.0 0.2 10 C dxz 0.0 0.0 0.0 1.0 0.3 0.1 10 C dyz 0.2 0.4 0.4 0.2 0.0 1.5 10 C dxy 0.0 0.0 0.3 0.0 0.2 0.9 11 C s 1.6 0.9 0.4 1.0 1.1 0.3 11 C pz 0.1 0.3 0.3 2.8 0.0 2.0 11 C px 4.8 0.1 0.3 0.7 0.3 0.3 11 C py 0.2 0.1 1.3 0.5 0.1 0.2 11 C dz2 0.6 0.0 0.4 0.2 0.1 0.1 11 C dxz 0.0 0.2 0.0 0.0 0.0 1.1 11 C dyz 0.0 0.3 0.2 0.1 0.0 0.4 11 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 11 C dxy 0.0 0.0 0.1 0.0 0.1 0.1 12 C s 0.1 0.8 0.6 6.1 1.1 5.2 12 C pz 0.2 0.7 0.2 0.0 0.2 0.5 12 C px 0.1 0.6 0.5 1.9 0.1 0.0 12 C py 2.4 0.4 1.7 1.4 0.7 0.5 12 C dz2 0.0 0.1 0.0 0.2 0.0 1.6 12 C dxz 0.2 0.0 0.1 0.1 0.3 0.2 12 C dyz 0.0 0.0 0.3 1.3 0.0 0.5 12 C dx2y2 0.0 0.0 0.1 1.0 0.0 0.0 12 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 13 O s 1.2 0.9 0.3 0.5 0.0 2.9 13 O pz 0.3 2.9 3.4 3.7 0.7 19.9 13 O px 0.8 0.1 1.9 0.4 1.4 0.3 13 O py 1.2 1.0 0.8 2.4 0.0 0.8 13 O dz2 0.0 0.2 0.1 0.1 0.0 0.4 13 O dxz 0.0 0.0 0.0 0.0 0.0 0.2 13 O dyz 0.0 0.2 0.1 0.0 0.0 1.1 13 O dx2y2 0.0 0.0 0.1 0.3 0.0 0.3 14 O s 0.1 0.2 1.0 0.1 0.0 1.2 14 O pz 0.1 2.0 0.2 0.1 0.2 5.5 14 O px 1.6 0.6 0.3 0.1 1.2 0.6 14 O py 0.0 0.2 0.1 0.5 0.1 8.7 14 O dz2 0.0 0.1 0.0 0.0 0.0 0.5 14 O dxz 0.1 0.0 0.0 0.0 0.0 0.2 14 O dyz 0.0 0.0 0.1 0.4 0.1 0.0 15 H s 0.4 0.0 0.1 0.0 0.1 0.0 15 H pz 0.0 0.1 0.2 0.1 0.3 0.1 15 H px 0.0 0.4 0.0 0.0 0.0 0.1 15 H py 0.3 0.1 0.6 0.2 0.7 0.0 16 H pz 0.0 0.0 0.2 0.0 0.1 0.0 16 H py 0.2 0.1 0.8 0.1 1.1 0.0 17 H s 0.2 0.1 0.1 0.0 0.3 0.0 17 H pz 0.0 0.2 0.0 0.1 0.1 0.0 18 H s 0.7 0.0 0.1 0.3 1.5 0.0 18 H pz 0.0 0.1 0.1 0.0 0.2 0.0 18 H px 0.0 0.0 0.8 0.0 0.3 0.0 19 H s 0.0 0.1 0.1 0.1 0.1 0.1 19 H px 0.0 0.1 0.3 0.3 0.1 0.0 19 H py 0.0 0.0 0.0 0.2 0.0 0.0 20 H s 0.1 0.5 0.0 0.1 0.0 0.1 20 H pz 0.0 0.1 0.0 0.0 0.2 0.0 20 H px 0.0 0.2 0.0 0.0 0.0 0.0 20 H py 0.0 0.7 0.0 0.0 0.0 0.1 21 H s 0.7 1.7 0.3 0.1 1.2 0.1 21 H pz 0.0 0.2 0.0 0.1 0.2 0.0 21 H px 0.1 0.0 0.1 0.0 0.1 0.0 21 H py 0.0 0.1 0.1 0.1 0.0 0.0 22 H pz 0.2 0.3 0.0 0.0 0.1 0.1 22 H px 0.2 0.1 0.0 0.0 1.0 0.0 22 H py 0.3 0.1 0.0 0.0 0.0 0.0 23 H s 0.2 0.3 0.1 0.0 0.1 0.0 23 H pz 0.0 0.2 0.3 0.1 0.0 0.1 23 H px 0.0 0.0 1.5 0.4 0.0 0.0 23 H py 0.3 0.0 0.2 0.2 0.1 0.0 24 H s 0.4 0.5 0.1 0.4 0.2 0.0 24 H pz 0.1 0.1 0.2 0.0 0.3 0.0 24 H px 0.7 0.0 0.0 0.2 0.9 0.0 24 H py 0.0 0.5 0.4 0.0 0.0 0.0 25 H s 0.3 0.1 0.8 0.2 1.1 0.3 25 H pz 0.4 0.0 0.2 0.0 0.5 0.0 25 H px 0.3 0.0 0.1 0.1 0.1 0.0 25 H py 0.0 0.0 0.0 0.0 0.0 0.3 26 H s 0.3 0.3 0.5 0.7 0.1 0.1 26 H pz 0.1 0.0 0.0 0.0 0.2 0.2 26 H px 0.0 0.6 0.5 0.0 0.0 0.4 26 H py 0.0 0.0 0.1 0.0 0.1 0.1 27 H s 0.3 0.9 0.3 0.4 0.7 0.0 27 H pz 0.1 0.2 0.4 0.1 0.3 0.0 27 H px 0.3 0.4 0.2 0.8 0.1 0.2 27 H py 0.4 0.0 0.7 0.2 0.1 0.0 28 H s 1.6 0.2 0.1 0.3 0.3 2.2 28 H pz 0.0 0.0 0.3 0.0 0.0 0.3 28 H px 0.0 0.0 0.0 0.2 0.5 0.7 28 H py 0.1 0.4 0.1 0.0 0.1 0.2 29 H s 1.3 0.0 0.9 0.3 0.3 0.2 29 H pz 0.4 0.1 0.2 0.2 0.1 0.1 29 H px 0.3 0.2 0.2 0.1 0.2 1.1 29 H py 0.0 0.1 0.7 0.3 0.1 0.2 30 H s 0.4 0.0 1.7 1.0 1.1 0.2 30 H pz 0.0 0.1 0.1 0.1 0.0 2.3 30 H px 0.4 0.0 0.2 0.0 0.2 0.0 30 H py 0.0 0.1 0.0 0.2 0.0 0.0 31 H s 1.9 0.0 0.2 0.6 0.1 0.2 31 H pz 0.4 0.0 0.0 0.2 0.0 0.1 31 H px 0.7 0.1 0.3 0.2 0.0 0.1 31 H py 0.0 0.2 0.2 0.0 0.0 0.1 32 H s 0.1 0.0 0.5 0.3 0.0 0.5 32 H pz 0.0 0.1 0.0 0.1 0.0 0.0 32 H py 0.0 0.0 0.6 1.8 0.4 1.6 150 151 152 153 154 155 0.91502 0.92490 0.96340 0.98084 0.98721 0.99617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.3 0.0 0.3 0.1 0.0 0 C pz 1.1 0.7 0.0 0.3 0.1 0.0 0 C px 0.1 0.0 0.0 0.0 0.1 0.0 0 C py 0.2 0.3 0.2 1.0 0.0 0.1 0 C dz2 0.2 0.0 0.0 0.3 0.1 0.0 0 C dxz 0.0 0.1 0.0 3.1 0.4 0.5 0 C dyz 0.0 0.0 0.0 1.5 0.1 0.2 0 C dxy 0.0 0.0 0.0 0.3 0.0 0.0 1 C s 0.2 2.0 0.8 1.9 3.9 0.4 1 C pz 0.3 0.1 0.0 2.8 0.1 0.2 1 C px 2.0 2.5 0.0 0.1 1.7 0.4 1 C py 0.3 0.0 0.0 0.1 0.1 0.0 1 C dz2 0.0 0.1 0.0 0.2 0.0 0.0 1 C dxz 0.0 0.3 0.0 2.4 0.3 0.5 1 C dyz 0.0 0.1 0.0 0.8 0.2 0.2 1 C dx2y2 0.1 0.0 0.0 0.1 0.3 0.2 1 C dxy 0.0 0.0 0.0 0.4 0.0 0.0 2 C s 4.2 1.5 0.0 1.0 1.6 0.1 2 C pz 0.6 0.2 0.0 0.1 0.4 0.0 2 C px 0.1 0.2 0.0 0.1 0.0 0.0 2 C py 0.2 0.3 0.0 1.1 1.4 0.4 2 C dxz 0.1 0.3 0.0 0.3 0.0 0.0 2 C dyz 0.0 0.0 0.0 0.3 0.0 0.1 2 C dxy 0.0 0.0 0.0 0.2 0.1 0.1 3 C s 1.0 3.0 0.8 0.6 0.4 0.5 3 C pz 0.1 1.3 0.0 1.7 2.0 0.8 3 C px 2.2 0.8 0.0 0.5 0.7 0.1 3 C py 0.4 0.3 0.0 0.2 0.1 0.1 3 C dz2 0.0 0.1 0.0 0.4 0.1 0.2 3 C dxz 0.0 0.1 0.0 1.3 0.1 0.0 3 C dyz 0.1 0.4 0.0 4.0 0.3 0.5 3 C dx2y2 0.1 0.1 0.0 0.1 0.1 0.0 3 C dxy 0.0 0.1 0.0 0.2 0.1 0.0 4 C s 8.4 5.4 0.2 0.1 3.4 0.2 4 C pz 1.7 0.6 0.0 13.2 0.4 0.2 4 C px 0.3 0.7 0.6 0.4 0.3 0.2 4 C py 0.0 1.6 0.0 6.5 0.9 0.1 4 C dz2 0.3 0.1 0.0 0.0 0.0 0.0 4 C dxz 0.0 0.1 0.0 0.8 0.2 0.2 4 C dyz 0.6 0.0 0.1 0.1 0.5 0.0 4 C dx2y2 0.3 0.7 0.1 0.0 0.1 0.1 4 C dxy 0.1 0.5 0.0 0.1 0.0 0.0 5 C s 1.3 0.2 0.2 1.4 0.2 0.1 5 C pz 5.3 1.8 0.6 0.2 0.2 0.3 5 C px 0.2 0.5 0.0 0.1 3.7 1.6 5 C py 1.0 0.7 0.1 0.2 0.0 0.0 5 C dz2 0.0 0.0 0.0 0.3 0.1 0.0 5 C dxz 0.2 0.1 0.1 0.2 0.1 0.0 5 C dyz 0.0 0.1 0.0 0.2 0.1 0.1 5 C dx2y2 0.0 0.1 0.0 0.1 0.1 0.0 5 C dxy 0.1 0.0 0.0 0.1 0.1 0.0 6 C s 3.3 0.0 0.0 1.8 0.9 0.1 6 C pz 2.8 0.0 0.2 0.3 1.7 0.2 6 C px 0.0 4.4 2.1 0.2 0.3 1.1 6 C py 0.4 0.3 0.1 0.2 0.6 0.1 6 C dz2 0.2 0.1 0.0 0.0 0.2 0.0 6 C dxz 0.7 0.2 0.0 0.1 0.0 0.0 6 C dyz 0.0 0.0 0.2 0.0 0.0 0.0 6 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 6 C dxy 0.1 0.0 0.0 0.0 0.3 0.1 7 C s 7.8 4.0 0.3 0.6 6.0 1.4 7 C pz 0.9 2.2 0.1 2.3 7.4 0.0 7 C px 2.2 1.7 0.0 0.2 0.0 0.0 7 C py 0.1 4.2 0.5 1.3 0.5 1.6 7 C dz2 0.0 0.0 0.2 0.0 0.6 0.0 7 C dxz 0.0 0.5 0.1 0.0 0.6 0.1 7 C dyz 0.9 0.3 0.0 0.1 0.3 0.0 7 C dx2y2 0.0 0.7 0.2 0.0 0.3 0.2 7 C dxy 0.1 0.2 0.2 0.0 0.0 0.5 8 C s 1.4 0.5 0.2 0.9 1.0 0.3 8 C pz 6.0 0.2 0.2 0.4 0.6 0.1 8 C px 0.0 1.7 0.5 0.3 0.4 1.2 8 C py 0.6 0.6 0.3 0.0 0.8 0.3 8 C dz2 0.0 0.2 0.0 0.0 0.0 0.0 8 C dxz 0.5 0.1 0.0 0.0 0.2 0.0 8 C dyz 0.0 0.4 0.0 0.0 0.2 0.0 8 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 8 C dxy 0.0 0.0 0.2 0.0 0.4 0.0 9 C s 2.7 0.2 0.0 3.1 0.8 0.2 9 C pz 2.6 1.1 0.3 1.3 0.1 1.1 9 C px 0.7 0.4 0.1 0.2 0.7 0.1 9 C py 0.4 0.1 0.2 0.2 0.1 0.1 9 C dz2 0.3 0.4 0.0 0.0 0.1 0.0 9 C dxz 0.3 0.1 0.2 0.1 0.0 0.0 9 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 9 C dxy 0.2 0.0 0.0 0.0 0.2 0.1 10 C s 0.1 4.0 0.1 0.2 0.8 0.5 10 C pz 0.2 0.8 1.0 0.8 0.6 0.9 10 C px 0.1 0.4 1.1 0.2 0.2 0.3 10 C py 0.0 0.4 1.6 0.1 1.2 1.9 10 C dz2 0.0 0.0 0.0 0.0 0.0 0.3 10 C dxz 0.0 0.7 0.0 0.6 1.0 0.0 10 C dyz 0.0 0.1 0.5 0.0 0.9 0.4 10 C dxy 0.1 0.0 0.4 0.2 0.2 1.5 11 C s 6.3 0.8 0.1 0.5 6.1 1.1 11 C pz 0.0 0.2 0.2 0.0 0.2 0.0 11 C px 0.7 3.9 0.8 0.2 0.1 0.3 11 C py 0.2 0.1 0.1 0.0 0.1 0.2 11 C dz2 0.0 0.1 0.3 0.0 0.5 0.3 11 C dxz 0.0 0.2 0.5 0.0 0.5 1.2 11 C dyz 0.0 0.0 0.3 0.0 0.5 0.6 11 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.4 11 C dxy 0.0 0.0 0.0 0.1 0.3 0.6 12 C s 0.2 1.5 1.7 0.0 1.1 0.7 12 C pz 0.1 0.1 2.3 0.0 0.3 1.7 12 C px 0.1 0.1 1.3 0.1 0.1 0.0 12 C py 0.8 0.7 3.5 0.3 2.3 0.2 12 C dz2 0.0 0.0 0.3 0.0 0.1 0.3 12 C dxz 0.1 0.1 0.0 0.0 0.3 0.5 12 C dyz 0.0 0.1 0.2 0.0 0.2 0.4 12 C dx2y2 0.0 0.6 1.0 0.2 0.2 0.1 12 C dxy 0.0 0.0 0.0 0.0 0.0 0.4 13 O s 0.0 1.2 1.1 0.0 1.6 0.1 13 O pz 0.6 0.1 12.3 0.3 7.4 1.1 13 O px 1.1 1.1 1.9 1.0 1.6 3.2 13 O py 0.2 1.7 6.3 0.1 0.7 2.6 13 O dyz 0.0 0.1 0.2 0.0 0.0 0.1 14 O s 0.9 5.0 8.3 0.0 1.2 2.4 14 O pz 1.4 3.0 0.1 0.2 0.0 5.9 14 O px 0.6 0.9 0.3 1.7 0.4 32.6 14 O py 0.6 4.8 30.9 0.1 2.0 4.1 14 O dz2 0.0 0.0 0.4 0.0 0.0 0.0 14 O dyz 0.0 0.0 0.1 0.0 0.2 0.7 14 O dx2y2 0.0 0.0 0.3 0.0 0.0 0.1 15 H s 0.0 0.0 0.0 0.2 0.0 0.0 15 H pz 0.5 0.2 0.0 1.0 0.0 0.0 15 H px 0.1 0.3 0.0 1.0 0.0 0.1 15 H py 0.1 0.1 0.0 0.1 0.3 0.0 16 H s 0.2 0.0 0.0 0.1 0.0 0.0 16 H px 0.1 0.0 0.0 1.0 0.1 0.1 16 H py 0.1 0.0 0.1 2.3 0.0 0.2 17 H s 0.0 0.0 0.0 0.1 0.1 0.0 17 H pz 0.1 0.0 0.0 2.4 0.4 0.3 17 H py 0.0 0.0 0.0 0.1 0.1 0.0 18 H s 0.1 0.2 0.1 0.0 0.6 0.1 18 H pz 0.0 0.0 0.0 0.8 0.1 0.1 18 H px 0.2 0.3 0.1 2.2 0.8 0.6 18 H py 0.2 0.0 0.0 0.0 0.3 0.1 19 H s 0.9 0.3 0.0 0.1 0.5 0.0 19 H pz 0.2 0.0 0.0 0.0 0.2 0.0 19 H px 0.0 0.0 0.0 0.2 0.0 0.1 19 H py 0.0 0.0 0.0 0.5 0.2 0.1 20 H s 0.8 0.5 0.0 0.1 0.3 0.0 20 H pz 0.0 0.0 0.0 0.3 0.0 0.0 20 H py 0.1 0.2 0.0 0.0 0.1 0.0 21 H s 0.1 0.0 0.0 0.0 0.2 0.0 21 H pz 0.0 0.0 0.0 0.1 0.0 0.0 21 H py 0.1 0.2 0.0 1.0 0.3 0.1 22 H s 0.2 0.2 0.1 2.1 0.3 0.3 22 H pz 0.1 0.5 0.0 0.1 0.1 0.0 22 H px 0.3 0.1 0.0 2.0 0.1 0.0 22 H py 0.3 0.3 0.0 3.9 0.0 0.1 23 H s 0.7 0.7 0.1 0.7 0.1 0.0 23 H pz 0.1 0.0 0.0 0.5 0.4 0.3 23 H px 0.1 0.1 0.0 0.5 0.0 0.0 23 H py 0.0 0.0 0.0 1.1 0.1 0.0 24 H s 1.1 0.5 0.1 0.0 0.0 0.0 24 H pz 0.0 0.7 0.1 0.0 0.0 0.0 24 H px 1.2 0.4 0.1 0.0 0.7 0.3 24 H py 0.0 0.0 0.0 0.0 0.1 0.1 25 H s 0.2 0.2 0.0 0.0 0.0 0.1 25 H pz 0.1 0.1 0.0 0.0 0.7 0.2 25 H px 0.5 0.9 0.6 0.1 1.0 0.3 25 H py 0.0 0.1 0.1 0.0 0.2 0.0 26 H s 0.6 0.1 0.5 0.0 0.5 0.0 26 H pz 0.0 0.1 0.0 0.1 0.0 0.0 26 H px 0.8 0.3 0.2 0.1 0.5 0.4 27 H s 0.4 0.3 0.0 0.0 0.0 0.0 27 H pz 0.1 0.2 0.0 0.4 0.0 0.1 27 H px 1.2 0.0 0.1 0.5 0.1 0.2 27 H py 0.1 0.1 0.2 0.0 0.0 0.0 28 H s 0.1 0.1 1.7 0.1 0.0 0.3 28 H pz 0.0 0.0 0.0 0.1 0.1 0.3 28 H px 0.0 0.1 0.0 0.4 0.0 0.0 28 H py 0.0 0.0 0.1 0.0 0.1 0.1 29 H s 1.3 0.3 0.1 0.1 1.7 0.2 29 H pz 0.1 0.2 0.1 0.0 0.8 0.5 29 H px 0.0 1.4 0.0 0.0 0.0 0.6 29 H py 0.1 0.1 0.4 0.0 0.1 0.8 30 H s 1.1 0.1 0.2 0.2 0.9 0.1 30 H pz 0.1 0.4 0.3 0.0 1.2 1.0 30 H px 0.2 0.1 0.0 0.1 0.1 0.1 30 H py 0.0 0.1 0.1 0.0 0.2 0.6 31 H s 0.4 1.0 0.0 0.0 0.1 0.1 31 H pz 0.0 0.1 0.0 0.0 0.1 0.3 31 H px 0.0 0.4 1.0 0.0 0.4 0.6 31 H py 0.1 0.1 0.3 0.0 0.0 0.0 32 H s 0.0 0.3 1.2 0.0 0.0 0.2 32 H pz 0.0 0.0 0.0 0.0 0.0 0.1 32 H px 0.0 0.0 0.1 0.1 0.0 3.0 32 H py 0.0 0.1 0.4 0.0 0.2 0.3 156 157 158 159 160 161 1.01351 1.04810 1.06669 1.07383 1.08060 1.10723 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.8 0.0 0.5 17.7 15.7 0.7 0 C pz 0.1 0.1 0.5 2.4 0.0 0.2 0 C px 0.0 0.0 0.0 1.8 0.3 0.6 0 C py 0.2 0.3 1.0 0.1 0.3 0.6 0 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 0 C dxz 0.7 0.0 0.0 0.2 0.4 1.1 0 C dyz 0.3 0.0 0.2 0.4 0.1 0.0 0 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.1 0 C dxy 0.0 0.1 1.1 0.7 0.0 2.0 1 C s 0.5 0.9 0.8 0.6 14.5 10.1 1 C pz 0.1 0.0 0.0 0.0 0.8 0.1 1 C px 0.1 0.0 0.0 0.2 0.2 0.0 1 C py 0.0 0.0 0.0 0.0 0.2 0.2 1 C dz2 0.0 0.1 0.2 0.0 0.0 1.2 1 C dxz 1.4 0.0 0.0 0.1 0.4 2.0 1 C dyz 0.4 0.0 0.1 0.1 0.1 0.1 1 C dx2y2 0.3 0.0 0.1 0.6 0.0 0.4 1 C dxy 0.1 0.1 1.4 0.8 0.1 1.9 2 C s 0.6 0.9 6.2 14.1 2.1 2.7 2 C pz 0.0 0.1 0.1 0.3 0.0 0.0 2 C px 0.1 0.0 0.0 2.8 2.0 0.1 2 C py 0.0 0.4 1.0 0.1 0.5 0.2 2 C dz2 0.0 0.0 0.3 0.2 0.1 1.0 2 C dxz 0.2 0.0 0.0 0.0 0.1 0.9 2 C dyz 0.2 0.0 0.2 0.1 0.0 0.0 2 C dx2y2 0.0 0.0 0.1 0.3 0.4 0.2 2 C dxy 0.0 0.2 1.1 0.7 0.1 2.0 3 C s 0.6 2.1 7.9 0.6 4.0 3.7 3 C pz 3.2 0.2 4.4 0.1 0.7 0.6 3 C px 0.1 0.0 0.2 2.6 2.2 0.2 3 C py 0.5 0.1 0.3 0.2 1.5 0.2 3 C dz2 0.2 0.0 0.3 0.0 0.1 0.7 3 C dxz 0.8 0.1 2.0 0.0 0.1 0.0 3 C dyz 0.7 0.0 0.2 0.0 0.4 0.0 3 C dx2y2 0.0 0.0 0.0 0.2 0.2 0.1 3 C dxy 0.2 0.2 0.7 0.7 0.3 2.6 4 C s 0.1 0.5 0.2 0.2 0.0 1.1 4 C pz 3.2 0.3 1.5 0.2 1.4 0.1 4 C px 0.1 0.4 0.0 0.9 0.9 1.5 4 C py 1.0 0.2 0.2 0.1 0.1 0.5 4 C dz2 0.0 0.0 0.1 0.0 0.2 0.1 4 C dxz 0.0 0.1 1.9 0.2 0.0 0.0 4 C dyz 0.0 0.0 0.0 0.5 0.3 0.4 4 C dx2y2 0.1 0.0 0.1 0.3 0.1 0.1 4 C dxy 0.0 0.1 0.4 0.7 0.1 0.9 5 C s 0.2 0.0 0.4 0.1 0.4 0.4 5 C pz 0.8 0.0 2.9 0.4 0.3 1.1 5 C px 4.1 0.2 1.9 1.0 1.4 1.2 5 C py 0.0 0.0 0.3 0.6 0.7 0.4 5 C dz2 0.0 0.0 0.3 0.2 0.2 0.0 5 C dxz 0.1 0.0 0.7 0.0 0.0 0.2 5 C dyz 0.1 0.1 0.1 0.1 0.0 0.1 5 C dx2y2 0.0 0.0 0.2 0.3 0.2 0.4 5 C dxy 0.0 0.0 0.0 0.1 0.2 0.0 6 C s 0.1 0.0 0.6 0.3 0.3 0.3 6 C pz 2.6 0.0 1.7 1.8 2.5 0.2 6 C px 0.9 0.1 3.3 1.4 1.4 0.4 6 C py 0.5 0.0 0.3 0.2 0.2 0.0 6 C dz2 0.1 0.0 0.2 0.1 0.1 0.0 6 C dxz 0.0 0.0 0.5 0.2 0.1 0.1 6 C dyz 0.1 0.8 0.1 0.0 0.0 0.0 6 C dx2y2 0.1 0.0 0.3 0.1 0.2 0.0 6 C dxy 0.0 0.0 0.0 0.5 0.4 0.0 7 C s 0.5 1.5 0.1 0.5 0.0 0.0 7 C pz 4.3 0.3 1.3 0.2 0.5 0.9 7 C px 1.0 0.3 0.0 0.8 0.1 0.7 7 C py 0.3 1.3 0.1 0.4 0.2 0.1 7 C dz2 0.0 0.2 0.0 0.3 0.0 0.0 7 C dxz 0.0 1.0 0.4 0.2 0.3 0.3 7 C dxy 0.1 0.1 0.0 0.0 0.0 0.0 8 C s 0.3 0.2 0.9 0.1 0.2 0.4 8 C pz 3.7 0.2 2.7 0.0 1.0 0.7 8 C px 6.3 0.6 3.1 0.8 0.7 3.9 8 C py 1.5 0.0 0.6 0.0 0.4 0.1 8 C dz2 0.0 0.0 0.6 0.1 0.2 0.0 8 C dxz 0.0 0.0 0.6 0.0 0.2 0.1 8 C dyz 0.1 0.2 0.1 0.0 0.0 0.0 8 C dx2y2 0.2 0.3 0.2 0.0 0.2 0.5 8 C dxy 0.1 0.0 0.0 0.2 0.0 0.1 9 C s 0.0 0.1 0.6 0.5 0.6 0.1 9 C pz 0.7 0.1 1.4 2.9 1.7 0.9 9 C px 5.8 0.2 2.9 0.3 1.5 1.4 9 C py 0.5 0.0 0.5 0.3 0.0 0.4 9 C dz2 0.1 0.0 0.6 0.1 0.0 0.2 9 C dxz 0.0 0.1 0.5 0.5 0.4 0.1 9 C dyz 0.0 0.0 0.5 0.4 0.2 0.0 9 C dx2y2 0.0 0.1 0.1 0.4 0.4 0.1 9 C dxy 0.1 0.0 0.0 0.0 0.0 0.5 10 C s 2.9 6.4 0.0 0.1 0.0 0.4 10 C pz 0.8 0.2 0.6 0.8 0.3 0.1 10 C py 0.3 0.4 0.1 0.1 0.0 0.1 10 C dz2 0.0 0.3 0.0 0.0 0.0 0.0 10 C dxz 0.6 0.3 0.8 0.4 0.3 0.7 10 C dyz 0.0 0.6 0.0 0.0 0.0 0.1 10 C dxy 0.0 0.6 0.0 0.0 0.0 0.0 11 C s 0.4 8.5 0.4 0.1 0.0 0.7 11 C pz 0.0 0.0 0.0 0.0 0.0 0.2 11 C px 0.4 0.4 0.2 0.0 0.0 0.3 11 C dz2 0.0 0.2 0.0 0.0 0.0 0.0 11 C dxz 0.1 0.9 0.1 0.0 0.0 0.1 11 C dyz 0.0 0.4 0.0 0.1 0.0 0.2 11 C dxy 0.0 0.2 0.1 0.0 0.1 0.0 12 C s 0.4 0.2 0.1 0.0 0.1 0.4 12 C pz 0.0 0.2 0.2 0.1 0.1 0.1 12 C px 2.3 0.4 0.4 0.3 0.1 0.2 12 C py 0.3 2.4 0.4 0.0 0.1 1.6 12 C dz2 0.1 0.7 0.0 0.1 0.0 0.4 12 C dyz 0.2 0.0 0.0 0.0 0.0 0.0 12 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.1 12 C dxy 0.2 0.9 0.0 0.0 0.0 0.2 13 O s 0.9 0.1 0.0 0.0 0.0 0.8 13 O pz 1.0 0.0 0.0 0.0 0.2 0.3 13 O px 0.5 4.9 0.1 1.3 0.7 2.1 13 O py 0.1 15.2 1.9 0.0 0.1 1.2 13 O dyz 0.1 0.2 0.0 0.0 0.0 0.3 13 O dx2y2 0.0 0.3 0.0 0.0 0.0 0.1 14 O s 0.8 0.4 0.0 0.0 0.0 0.1 14 O pz 4.0 0.9 0.5 0.0 0.0 2.4 14 O px 10.1 9.0 2.3 1.0 0.3 0.6 14 O py 0.2 11.3 0.3 0.1 0.0 0.1 14 O dz2 0.0 0.1 0.1 0.0 0.0 0.2 14 O dxz 0.0 0.2 0.1 0.0 0.0 0.1 14 O dyz 0.0 0.1 0.0 0.0 0.0 0.0 14 O dx2y2 0.0 0.9 0.1 0.0 0.0 0.0 14 O dxy 0.1 0.1 0.0 0.0 0.0 0.0 15 H s 0.1 0.0 0.1 2.6 1.7 0.3 15 H pz 0.1 0.0 0.0 0.0 0.2 1.0 15 H px 0.2 0.0 0.2 0.5 0.4 0.5 15 H py 0.0 0.0 0.1 0.0 0.2 0.5 16 H s 0.1 0.0 0.2 1.4 2.6 0.0 16 H pz 0.0 0.0 0.1 1.0 0.5 0.2 16 H px 0.2 0.1 0.6 0.2 0.0 1.1 16 H py 0.5 0.0 0.1 0.7 0.0 0.0 17 H s 0.1 0.0 0.0 2.1 1.8 0.0 17 H pz 0.4 0.0 0.6 1.1 0.4 0.6 17 H px 0.0 0.2 0.8 1.2 0.3 1.3 17 H py 0.0 0.0 0.2 0.0 0.1 0.6 18 H s 0.0 0.1 0.1 0.2 4.7 1.8 18 H pz 0.0 0.2 0.5 0.2 0.0 1.9 18 H px 1.1 0.0 0.1 0.0 0.0 0.0 18 H py 0.5 0.1 0.4 0.4 0.1 1.7 19 H s 0.1 0.2 0.9 2.0 0.1 0.3 19 H pz 0.0 0.0 0.0 0.0 0.0 0.4 19 H px 0.2 0.0 0.5 0.1 0.8 0.1 19 H py 0.1 0.0 0.0 0.5 0.6 0.4 20 H s 0.1 0.1 0.5 2.2 0.2 0.4 20 H pz 0.1 0.0 0.0 0.2 0.0 0.4 20 H px 0.0 0.2 0.6 2.5 1.6 1.4 20 H py 0.1 0.0 0.2 0.9 0.0 0.0 21 H s 0.0 0.1 1.2 1.1 0.7 0.2 21 H pz 0.1 0.0 0.0 0.1 0.2 0.1 21 H px 0.0 0.0 0.2 0.2 0.0 0.2 21 H py 0.0 0.5 2.7 0.5 0.1 2.4 22 H s 0.3 0.3 0.9 0.2 0.2 0.9 22 H pz 0.3 0.2 1.6 0.1 0.3 0.3 22 H px 0.3 0.1 1.4 0.3 0.3 0.6 22 H py 0.0 0.1 0.3 0.2 0.6 0.1 23 H s 0.1 0.3 1.2 0.0 1.9 0.3 23 H pz 0.5 0.0 0.0 0.0 0.0 2.0 23 H px 0.1 0.0 0.0 0.5 1.4 0.6 23 H py 0.2 0.0 0.0 0.0 2.1 0.1 24 H s 0.0 0.1 1.1 0.1 0.2 0.2 24 H pz 0.2 0.0 0.3 0.1 0.2 0.0 24 H px 2.6 0.0 0.0 0.3 0.6 0.1 24 H py 0.0 0.0 0.0 0.0 0.0 0.2 25 H s 0.1 0.0 0.7 0.3 0.6 0.1 25 H pz 0.3 0.1 0.6 0.0 0.0 0.0 25 H px 0.5 0.2 0.5 0.0 0.0 0.1 25 H py 0.0 0.3 0.0 0.0 0.1 0.0 26 H s 0.3 1.2 0.8 0.0 0.2 0.2 26 H pz 0.3 0.0 0.1 0.4 0.1 0.1 26 H px 4.0 0.1 0.3 0.8 0.1 0.7 26 H py 0.0 0.1 0.0 0.0 0.0 0.2 27 H s 0.2 0.0 0.3 0.4 0.6 0.6 27 H pz 0.6 0.0 0.4 0.1 0.1 0.0 27 H px 1.6 0.0 0.3 0.0 0.5 0.0 27 H py 0.6 0.0 0.4 0.4 0.5 0.0 28 H s 0.3 2.4 0.0 0.1 0.0 0.2 28 H pz 0.1 0.1 0.0 0.0 0.0 0.1 28 H px 0.4 0.0 0.0 0.0 0.0 0.3 28 H py 0.6 0.7 0.3 0.2 0.1 0.2 29 H s 0.0 0.4 0.1 0.0 0.0 0.0 29 H px 0.1 0.1 0.1 0.0 0.0 0.0 29 H py 0.1 1.0 0.1 0.0 0.0 0.1 30 H s 0.0 1.1 0.1 0.0 0.0 0.1 30 H pz 0.1 1.1 0.0 0.0 0.0 0.0 30 H px 0.0 0.2 0.0 0.0 0.0 0.0 30 H py 0.0 0.1 0.0 0.1 0.1 0.2 31 H s 0.0 0.9 0.0 0.0 0.0 0.1 31 H px 0.1 0.5 0.0 0.0 0.0 0.3 31 H py 0.0 0.0 0.1 0.1 0.1 0.1 32 H s 0.1 0.4 0.1 0.0 0.0 0.2 32 H pz 0.1 0.1 0.0 0.0 0.0 0.0 32 H px 0.7 1.0 0.2 0.2 0.0 0.1 162 163 164 165 166 167 1.13927 1.14315 1.18151 1.19974 1.22697 1.25058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.0 0.9 0.0 0.1 0.0 0 C pz 0.0 0.1 0.1 0.1 0.1 0.0 0 C px 0.2 0.1 0.0 0.0 0.0 0.0 0 C py 0.3 0.3 0.1 0.1 0.7 0.1 0 C dz2 0.0 0.1 0.3 0.0 0.2 0.0 0 C dxz 0.0 0.0 0.1 0.0 0.2 0.0 0 C dyz 0.0 0.0 0.1 0.1 1.2 0.1 0 C dxy 0.0 0.4 1.5 0.1 3.2 0.2 1 C s 6.6 3.8 0.8 0.0 0.1 0.0 1 C pz 0.1 0.1 0.0 0.1 0.9 0.0 1 C px 0.1 0.3 0.0 0.0 0.0 0.2 1 C dz2 0.0 0.1 0.8 0.0 0.0 0.0 1 C dxz 0.1 0.1 0.3 0.2 1.4 0.0 1 C dyz 0.0 0.0 0.0 0.1 1.8 0.0 1 C dx2y2 0.0 0.2 0.4 0.0 0.1 0.1 1 C dxy 0.0 0.4 2.0 0.0 0.1 0.0 2 C s 0.2 1.0 1.6 0.3 0.1 0.1 2 C pz 0.0 0.1 0.1 0.0 0.0 0.0 2 C px 0.0 0.0 0.2 0.1 0.6 0.0 2 C py 0.3 1.0 0.3 0.0 1.0 0.0 2 C dz2 0.0 0.5 1.1 0.0 0.6 0.0 2 C dxz 0.0 0.3 0.5 0.7 6.8 0.0 2 C dyz 0.0 0.0 0.2 0.4 5.8 0.0 2 C dx2y2 0.0 0.1 0.1 0.0 0.1 0.0 2 C dxy 0.0 0.4 1.7 0.0 0.5 0.0 3 C s 1.6 2.7 5.5 0.3 0.1 0.2 3 C pz 0.0 0.0 0.1 0.1 3.3 0.0 3 C px 0.2 0.1 0.4 0.0 0.7 0.0 3 C py 0.2 0.3 0.1 0.0 0.1 0.0 3 C dz2 0.1 0.7 0.7 0.0 0.0 0.1 3 C dxz 0.1 0.3 0.7 0.0 0.9 0.0 3 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 3 C dx2y2 0.0 0.1 0.3 0.0 0.2 0.1 3 C dxy 0.1 0.8 1.8 0.1 0.4 0.1 4 C s 2.1 2.6 0.2 0.1 0.4 0.0 4 C pz 0.2 0.4 0.0 0.1 1.1 0.3 4 C px 0.9 3.1 0.9 0.2 0.1 0.0 4 C py 0.1 0.4 0.4 0.2 1.6 0.1 4 C dz2 0.5 2.0 0.0 0.3 0.0 0.2 4 C dxz 0.0 0.1 0.2 0.0 0.1 0.0 4 C dyz 0.0 0.0 0.0 0.1 0.0 0.2 4 C dx2y2 0.0 0.0 0.6 0.2 0.7 0.0 4 C dxy 0.1 0.3 0.2 0.0 1.0 0.4 5 C s 0.2 0.1 0.1 0.0 0.2 0.0 5 C pz 1.4 1.0 0.7 0.2 0.5 1.6 5 C px 0.0 0.1 0.4 0.0 0.1 0.2 5 C py 0.6 0.4 0.1 0.1 0.3 0.1 5 C dz2 0.0 0.0 0.1 0.0 0.0 5.2 5 C dxz 0.3 0.1 0.0 0.0 0.0 3.1 5 C dyz 0.0 0.0 0.2 0.0 0.0 2.6 5 C dx2y2 0.1 0.1 0.1 0.0 0.0 2.2 5 C dxy 0.0 0.6 0.8 0.6 0.2 6.7 6 C s 0.2 0.2 0.0 0.0 0.0 0.0 6 C pz 0.3 1.3 0.3 0.1 1.3 0.2 6 C px 0.3 0.1 0.2 0.0 0.6 0.1 6 C py 0.2 0.3 0.0 0.0 0.4 1.2 6 C dz2 0.7 0.0 0.0 0.0 0.0 2.5 6 C dxz 0.0 0.8 0.0 0.4 0.1 1.1 6 C dyz 0.6 0.0 1.0 0.1 0.1 1.8 6 C dx2y2 0.3 0.0 0.0 0.0 0.1 0.2 6 C dxy 0.0 0.1 0.9 0.5 0.1 9.8 7 C s 0.1 0.8 0.1 1.1 0.1 0.1 7 C pz 2.4 0.2 0.0 0.2 0.2 0.1 7 C px 2.6 4.8 0.5 0.1 0.4 0.1 7 C py 0.0 0.0 0.0 0.3 0.1 1.1 7 C dz2 1.0 0.1 0.0 0.1 0.1 0.0 7 C dxz 0.0 0.0 0.4 0.3 0.0 0.1 7 C dyz 0.1 0.8 0.6 0.3 0.0 0.1 7 C dx2y2 0.2 0.6 0.1 0.5 0.0 0.1 7 C dxy 0.7 0.2 1.5 0.6 0.2 0.0 8 C s 0.3 0.1 0.0 0.3 0.0 0.0 8 C pz 0.2 1.0 0.0 0.6 1.8 0.7 8 C px 0.0 0.6 0.2 0.2 0.0 0.2 8 C py 0.0 0.1 0.0 0.4 0.3 0.0 8 C dz2 0.0 0.2 0.6 0.1 0.2 1.0 8 C dxz 0.0 0.5 0.0 0.3 0.5 0.2 8 C dyz 0.0 0.0 0.0 0.7 0.0 0.7 8 C dx2y2 0.1 0.0 0.4 0.1 0.0 0.4 8 C dxy 0.2 0.3 0.2 0.5 0.3 0.1 9 C s 0.3 0.2 0.0 0.0 0.1 0.0 9 C pz 0.0 1.2 0.2 0.0 1.2 0.3 9 C px 0.1 0.0 0.3 0.0 0.1 0.1 9 C py 0.0 0.4 0.1 0.0 0.7 0.4 9 C dz2 0.1 0.4 0.1 0.1 0.7 0.5 9 C dyz 0.5 0.7 0.4 0.0 0.4 0.4 9 C dx2y2 0.1 0.1 0.0 0.2 0.1 0.2 9 C dxy 0.0 1.0 0.1 0.3 1.0 0.2 10 C s 2.3 0.6 1.7 2.4 0.2 0.0 10 C pz 0.0 1.0 0.3 0.1 0.0 0.0 10 C px 0.2 0.6 0.8 0.0 0.1 0.2 10 C py 0.4 0.1 0.3 0.3 0.0 0.0 10 C dz2 0.5 0.1 0.1 0.9 0.2 0.2 10 C dxz 0.0 0.1 0.0 0.8 0.0 0.0 10 C dyz 0.0 0.1 0.0 1.8 0.0 0.0 10 C dx2y2 0.1 0.1 0.0 0.0 0.0 0.0 10 C dxy 0.7 0.0 1.7 0.9 0.5 0.5 11 C s 2.2 0.3 1.0 3.5 0.1 0.0 11 C pz 0.2 0.1 0.5 0.2 0.0 0.1 11 C px 0.0 0.0 0.1 0.0 0.0 0.2 11 C py 0.1 0.2 0.4 0.3 0.0 0.1 11 C dz2 0.0 0.0 0.2 0.7 0.1 0.1 11 C dxz 0.1 0.1 0.0 0.1 0.0 0.1 11 C dyz 0.2 0.0 0.2 1.0 0.0 0.3 11 C dx2y2 0.0 0.0 0.1 0.4 0.1 0.1 11 C dxy 0.4 0.2 0.7 0.8 0.3 1.1 12 C s 0.2 0.1 0.0 0.6 0.0 0.0 12 C pz 0.0 0.4 0.8 0.3 0.0 0.0 12 C px 3.2 0.5 0.1 2.0 0.0 0.0 12 C py 0.3 0.1 1.3 0.1 0.0 0.1 12 C dz2 0.0 0.8 0.1 0.1 0.0 0.0 12 C dxz 0.1 0.1 0.4 1.7 0.3 0.3 12 C dyz 0.0 0.2 0.3 0.0 0.0 0.0 12 C dx2y2 0.0 0.0 0.0 0.6 0.1 0.1 12 C dxy 0.0 0.0 0.1 1.8 0.1 0.0 13 O s 0.1 0.0 1.6 0.0 0.0 0.4 13 O pz 1.4 9.9 4.9 3.5 0.0 0.1 13 O px 32.1 8.8 0.0 10.4 0.6 0.3 13 O py 3.2 6.5 0.0 29.1 1.4 0.0 13 O dz2 0.2 0.5 0.3 0.6 0.0 0.0 13 O dxz 0.4 0.1 0.0 0.3 0.0 0.0 13 O dyz 0.0 0.1 0.2 0.5 0.0 0.0 13 O dx2y2 0.0 0.0 0.1 0.5 0.0 0.0 13 O dxy 0.0 0.1 0.0 0.2 0.0 0.0 14 O s 0.1 0.5 0.0 0.5 0.0 0.1 14 O pz 0.1 2.8 14.8 0.3 0.2 0.1 14 O px 4.6 0.0 0.8 1.4 0.0 0.1 14 O py 0.9 0.9 0.0 0.0 0.0 0.2 14 O dz2 0.1 0.5 1.8 0.0 0.0 0.0 14 O dxz 0.0 0.0 0.3 0.0 0.0 0.0 14 O dyz 0.0 0.0 0.1 0.1 0.0 0.0 14 O dx2y2 0.2 0.1 0.1 0.0 0.0 0.0 14 O dxy 0.2 0.0 0.0 1.0 0.0 0.0 15 H s 0.1 0.0 0.1 0.0 0.1 0.0 15 H pz 0.0 0.4 0.8 0.0 0.2 0.0 15 H px 0.1 0.0 0.2 0.1 1.9 0.2 15 H py 0.0 0.4 0.4 0.1 0.5 0.0 16 H pz 0.0 0.1 0.1 0.0 0.3 0.0 16 H px 0.0 0.0 0.1 0.0 0.5 0.0 16 H py 0.3 0.5 0.6 0.0 0.9 0.0 17 H s 0.0 0.0 0.2 0.0 0.0 0.0 17 H pz 0.1 0.0 0.0 0.2 1.1 0.1 17 H px 0.0 0.0 0.2 0.2 2.9 0.2 17 H py 0.0 0.1 0.3 0.0 0.6 0.0 18 H s 1.3 0.7 0.2 0.0 0.0 0.2 18 H pz 0.1 0.0 0.7 0.0 0.4 0.0 18 H px 0.0 0.1 0.1 0.0 0.6 0.6 18 H py 0.0 0.3 0.4 0.1 1.6 0.1 19 H s 0.0 0.3 0.4 0.0 0.0 0.0 19 H pz 0.2 1.2 1.6 0.0 0.7 0.0 19 H px 0.0 0.0 0.5 0.2 3.4 0.0 19 H py 0.2 1.6 1.5 0.1 0.0 0.0 20 H pz 0.2 0.0 0.0 0.6 9.4 0.1 20 H px 0.0 0.3 1.0 0.0 1.1 0.0 20 H py 0.0 0.0 0.0 0.0 0.3 0.0 21 H s 0.1 0.0 0.2 0.0 0.0 0.0 21 H pz 0.0 0.4 0.1 0.6 6.2 0.0 21 H px 0.0 0.0 0.1 0.0 0.3 0.0 21 H py 0.0 0.0 0.3 0.0 0.0 0.1 22 H s 0.6 0.8 0.6 0.1 0.3 0.0 22 H pz 0.0 0.1 0.3 0.0 0.9 0.0 22 H px 0.0 0.9 2.1 0.1 0.1 0.0 22 H py 0.3 0.6 0.1 0.2 3.0 0.1 23 H s 0.3 0.9 0.8 0.0 0.1 0.1 23 H pz 0.0 0.4 1.1 0.0 0.9 0.2 23 H px 0.1 0.0 0.3 0.1 1.3 0.0 23 H py 0.3 0.9 0.9 0.0 0.0 0.4 24 H s 0.3 0.2 0.0 0.0 0.2 0.2 24 H pz 0.0 0.2 0.2 0.0 0.1 4.0 24 H px 0.5 0.9 0.0 0.0 0.0 0.1 24 H py 0.1 0.0 0.2 0.1 0.0 16.4 25 H s 0.0 0.1 0.1 0.1 0.4 0.1 25 H pz 0.0 0.2 0.3 0.0 0.1 2.6 25 H px 0.8 0.7 0.4 0.2 0.0 0.5 25 H py 1.9 0.3 1.0 0.5 0.0 10.3 26 H s 0.5 0.2 0.0 0.2 0.2 0.2 26 H pz 0.0 0.3 0.0 0.1 0.0 0.8 26 H px 0.0 1.3 0.0 0.1 0.5 0.0 26 H py 0.0 0.1 0.3 0.1 0.5 1.8 27 H s 0.0 0.2 0.4 0.0 0.3 0.1 27 H pz 0.0 0.0 0.3 0.1 0.5 0.2 27 H px 0.2 1.0 0.2 0.2 0.8 0.0 27 H py 1.0 0.7 0.5 0.0 1.3 1.5 28 H s 0.2 0.1 0.4 0.2 0.0 0.0 28 H pz 0.5 0.0 0.7 0.9 0.2 0.4 28 H px 0.0 0.2 1.3 0.0 0.1 1.0 28 H py 0.9 0.0 0.0 1.4 0.0 0.1 29 H s 0.4 0.1 0.1 1.0 0.1 0.0 29 H pz 0.0 0.1 0.0 0.6 0.1 0.0 29 H px 0.4 0.3 0.3 0.2 0.0 0.1 29 H py 0.1 0.0 0.0 0.7 0.1 0.0 30 H s 0.1 0.1 0.1 0.5 0.0 0.0 30 H pz 0.3 0.3 0.3 0.0 0.0 0.0 30 H px 0.0 0.0 0.0 0.2 0.0 0.0 30 H py 0.0 0.0 0.8 0.3 0.3 1.5 31 H s 0.1 0.2 0.1 0.8 0.0 0.0 31 H pz 0.2 0.0 0.3 0.0 0.0 0.2 31 H px 0.1 0.0 0.0 0.7 0.0 0.2 31 H py 0.6 0.3 0.4 1.0 0.2 1.2 32 H s 0.1 0.2 1.1 0.4 0.0 0.0 32 H pz 0.1 0.1 0.2 0.7 0.0 0.0 32 H px 1.6 0.0 0.0 1.2 0.0 0.0 32 H py 0.2 0.7 0.6 1.0 0.0 0.2 168 169 170 171 172 173 1.25687 1.26570 1.28295 1.29974 1.30378 1.31328 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.1 0.1 0.1 0.4 0.0 0 C pz 0.0 0.0 0.0 0.0 0.1 0.6 0 C py 0.0 0.2 0.1 0.0 0.0 0.5 0 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 0 C dxz 0.0 0.0 0.3 0.0 0.0 3.5 0 C dyz 0.0 0.0 0.1 0.0 0.1 0.1 0 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.5 0 C dxy 0.1 0.3 0.1 0.0 0.5 1.8 1 C s 0.0 0.4 0.0 1.1 1.3 0.0 1 C pz 0.1 0.0 0.1 0.1 0.1 0.7 1 C px 0.2 0.2 0.0 0.0 0.0 0.0 1 C py 0.0 0.0 0.1 0.1 0.0 0.7 1 C dz2 0.0 0.0 0.1 0.0 0.2 0.1 1 C dxz 0.3 0.1 0.1 0.0 0.2 0.0 1 C dyz 0.3 0.0 0.1 0.0 0.0 0.0 1 C dx2y2 0.4 0.0 0.2 0.0 0.1 0.0 1 C dxy 0.1 0.0 0.3 0.0 0.7 0.0 2 C s 0.0 0.0 0.0 0.1 0.4 0.1 2 C pz 0.0 0.0 0.0 0.0 0.0 0.2 2 C px 0.0 0.0 0.0 0.0 0.0 0.9 2 C py 0.1 0.0 0.5 0.1 0.0 0.0 2 C dz2 0.0 0.0 0.4 0.0 0.4 1.1 2 C dxz 0.6 0.2 0.2 0.2 0.7 1.5 2 C dyz 0.3 0.1 0.6 0.2 0.0 0.0 2 C dxy 0.0 0.0 0.5 0.0 0.3 1.8 3 C s 0.1 0.2 0.4 0.0 2.2 0.9 3 C pz 0.5 0.3 0.6 0.1 0.0 0.1 3 C px 0.0 0.1 0.5 0.0 0.2 0.2 3 C py 0.0 0.0 0.0 0.0 0.1 0.3 3 C dz2 0.0 0.1 0.1 0.0 0.0 0.3 3 C dxz 0.1 0.0 0.3 0.0 0.1 0.5 3 C dyz 0.1 0.0 0.4 0.0 0.0 0.0 3 C dx2y2 0.0 0.1 0.2 0.0 0.1 0.2 3 C dxy 0.1 0.2 0.3 0.0 0.1 2.1 4 C s 0.0 0.0 0.4 0.1 0.6 1.0 4 C pz 0.4 0.1 0.6 0.6 0.0 0.2 4 C px 0.4 1.1 4.0 0.0 21.6 0.2 4 C py 0.0 0.2 0.1 0.0 0.4 0.1 4 C dz2 1.1 2.3 1.6 4.4 0.3 0.5 4 C dxz 0.0 0.1 0.1 0.0 0.1 0.3 4 C dyz 0.7 1.3 0.7 3.8 0.9 0.1 4 C dx2y2 0.3 0.2 0.0 1.9 1.3 0.4 4 C dxy 0.0 0.6 0.2 0.1 1.3 1.4 5 C s 0.0 0.0 0.0 0.4 0.1 0.7 5 C pz 0.7 0.0 1.8 3.2 1.7 1.7 5 C px 0.1 0.2 0.2 0.6 1.8 1.2 5 C py 0.6 0.1 0.4 1.6 0.3 0.5 5 C dz2 0.2 2.0 0.3 1.6 0.2 0.1 5 C dxz 0.7 0.0 0.2 1.2 0.3 0.0 5 C dyz 0.5 1.3 0.0 2.6 0.3 0.2 5 C dx2y2 0.1 0.7 0.0 0.8 0.0 0.3 5 C dxy 2.3 0.1 3.3 2.5 0.7 2.0 6 C s 0.0 0.0 0.3 0.3 0.1 0.4 6 C pz 0.9 0.1 6.6 2.9 0.0 0.6 6 C px 0.1 0.3 3.5 0.7 1.2 0.5 6 C py 0.0 0.0 0.8 0.8 0.0 0.1 6 C dz2 1.8 0.7 0.0 0.0 0.1 0.0 6 C dxz 0.3 0.0 1.5 0.0 0.1 1.4 6 C dyz 1.2 0.5 0.2 0.1 0.1 0.1 6 C dx2y2 1.1 0.4 0.1 0.0 0.0 0.3 6 C dxy 2.3 0.0 1.8 2.5 1.5 0.9 7 C s 0.0 0.1 0.2 0.1 1.7 0.5 7 C pz 0.0 0.1 2.3 1.6 0.0 0.0 7 C px 0.0 0.5 8.5 0.1 1.1 8.0 7 C py 0.9 0.0 0.2 0.1 0.0 0.1 7 C dz2 2.9 1.7 0.7 0.1 1.1 0.1 7 C dxz 0.1 0.0 0.0 0.0 0.2 0.3 7 C dyz 2.1 0.7 0.0 0.1 0.6 0.6 7 C dx2y2 0.7 0.1 0.0 0.0 0.0 1.3 7 C dxy 0.1 0.0 0.0 0.0 2.7 0.4 8 C s 0.0 0.1 0.0 0.3 1.0 0.1 8 C pz 0.4 0.1 2.4 2.3 4.7 0.8 8 C px 0.3 0.3 0.0 0.4 4.4 0.6 8 C py 1.3 0.1 0.6 0.3 0.8 0.1 8 C dz2 4.4 0.1 0.2 0.0 2.0 0.0 8 C dxz 0.3 2.2 0.0 1.0 0.1 0.0 8 C dyz 3.9 0.1 0.0 0.0 1.4 0.0 8 C dx2y2 2.5 0.4 0.0 0.0 0.0 0.0 8 C dxy 1.6 8.3 0.4 1.7 1.1 0.0 9 C s 0.0 0.0 0.5 0.1 0.6 0.0 9 C pz 1.1 0.0 7.1 2.9 0.5 0.1 9 C px 0.0 0.0 5.4 0.6 0.6 0.5 9 C py 0.1 0.1 1.3 0.2 0.0 0.0 9 C dz2 3.3 0.0 0.1 2.1 0.1 0.0 9 C dxz 0.5 1.8 0.8 0.4 0.8 0.0 9 C dyz 2.5 0.1 0.0 1.1 0.0 0.0 9 C dx2y2 0.6 0.2 0.4 0.6 0.0 0.1 9 C dxy 2.6 9.0 0.0 3.0 0.3 0.0 10 C s 0.6 0.4 0.5 1.9 1.9 1.5 10 C pz 0.1 0.0 0.9 0.3 0.0 0.1 10 C px 0.4 0.5 0.1 0.2 0.2 0.2 10 C py 0.0 1.1 0.1 1.4 0.1 0.4 10 C dz2 0.6 2.0 0.0 1.1 0.7 0.0 10 C dxz 0.1 0.0 0.0 0.0 0.7 0.0 10 C dyz 0.0 0.1 0.1 0.4 0.0 0.1 10 C dx2y2 0.0 0.0 0.2 0.1 0.0 0.0 10 C dxy 0.6 0.1 0.0 0.6 1.3 0.9 11 C s 0.2 0.2 0.0 0.1 0.3 1.0 11 C pz 0.0 0.3 0.1 0.1 0.1 0.1 11 C px 0.1 0.0 0.0 0.3 0.5 0.1 11 C py 0.0 0.0 0.0 0.0 0.1 0.2 11 C dz2 0.2 0.0 0.1 0.0 0.0 0.1 11 C dxz 0.1 0.4 0.6 0.3 0.0 0.0 11 C dyz 0.3 1.2 0.7 1.2 0.0 0.0 11 C dx2y2 0.2 0.0 0.0 0.1 0.1 0.2 11 C dxy 1.9 1.0 0.2 1.6 0.3 0.5 12 C s 0.0 0.3 0.2 0.5 0.5 0.1 12 C pz 0.0 0.4 0.1 0.1 0.5 0.4 12 C px 0.1 0.9 0.0 0.1 0.2 0.0 12 C py 0.0 0.2 0.0 0.2 0.2 0.2 12 C dz2 0.2 0.0 0.2 0.0 0.9 0.0 12 C dxz 0.3 1.0 0.6 0.0 0.4 0.0 12 C dyz 0.1 0.0 0.0 0.2 0.1 0.1 12 C dx2y2 0.2 0.1 0.0 0.3 0.0 0.0 12 C dxy 0.0 0.0 0.1 0.2 0.0 0.1 13 O s 0.0 2.4 0.7 1.5 1.0 0.1 13 O pz 0.2 1.4 0.0 0.6 0.3 0.6 13 O px 0.5 2.2 0.0 0.3 0.2 0.1 13 O py 0.1 0.2 0.6 0.4 0.7 0.2 13 O dz2 0.0 0.3 0.0 0.2 0.0 0.0 13 O dxz 0.1 0.1 0.0 0.0 0.0 0.1 13 O dyz 0.0 0.3 0.0 0.1 0.3 0.0 13 O dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 13 O dxy 0.0 0.0 0.1 0.0 0.1 0.0 14 O s 0.1 0.3 0.1 0.1 0.8 1.3 14 O pz 1.8 4.3 2.3 6.1 0.1 5.0 14 O px 0.3 2.0 0.2 0.5 0.0 0.1 14 O py 0.5 0.9 0.1 1.5 0.2 0.2 14 O dz2 0.1 0.7 0.3 0.5 0.1 0.5 14 O dxz 0.1 0.2 0.0 0.2 0.0 0.4 14 O dyz 0.0 0.0 0.1 0.1 0.0 0.2 14 O dx2y2 0.0 0.0 0.0 0.1 0.1 0.0 14 O dxy 0.0 0.1 0.0 0.0 0.0 0.0 15 H s 0.0 0.0 0.0 0.0 0.2 0.0 15 H pz 0.1 0.2 0.0 0.0 0.3 0.1 15 H px 0.1 0.5 0.6 0.0 0.9 0.4 15 H py 0.0 0.0 0.3 0.0 0.0 0.8 16 H pz 0.0 0.0 0.0 0.0 0.0 0.6 16 H px 0.0 0.0 0.0 0.1 0.0 5.9 16 H py 0.0 0.0 0.0 0.0 0.0 0.2 17 H px 0.1 0.5 0.2 0.0 0.0 3.7 17 H py 0.0 0.1 0.0 0.0 0.1 0.6 18 H s 0.1 0.0 0.0 0.2 0.2 0.0 18 H pz 0.2 0.0 1.4 0.0 0.5 1.8 18 H px 0.8 1.0 0.0 0.0 0.1 0.0 18 H py 1.0 0.4 1.0 0.0 0.0 2.5 19 H pz 0.0 0.0 1.3 0.1 0.1 2.6 19 H px 0.2 0.2 0.8 0.2 0.1 1.8 19 H py 0.0 0.1 0.6 0.0 0.2 1.9 20 H pz 0.6 0.2 1.8 0.8 0.3 0.1 20 H px 0.0 0.0 0.2 0.0 0.3 0.4 21 H s 0.0 0.0 0.0 0.0 0.1 0.1 21 H pz 0.5 0.3 0.1 0.1 0.2 3.0 21 H px 0.0 0.0 0.0 0.0 0.2 0.2 21 H py 0.1 0.0 0.1 0.0 0.1 0.3 22 H s 0.0 0.0 0.0 0.0 0.0 0.2 22 H pz 0.2 0.0 0.3 0.0 0.1 0.1 22 H px 0.1 0.1 0.1 0.0 0.0 0.3 22 H py 0.2 0.0 0.6 0.0 0.4 0.0 23 H s 0.0 0.0 0.0 0.0 0.0 0.2 23 H pz 0.2 0.6 0.2 0.2 0.0 0.9 23 H px 0.0 0.0 0.0 0.0 0.2 0.0 23 H py 0.3 0.7 0.0 0.1 0.1 1.4 24 H s 0.4 0.1 0.1 0.9 1.6 0.7 24 H pz 0.1 0.4 0.1 0.2 0.5 0.0 24 H py 0.0 2.8 0.2 2.1 0.1 0.5 25 H s 0.1 0.2 2.6 1.0 0.1 0.0 25 H pz 0.2 0.0 1.5 0.2 0.0 0.0 25 H px 0.0 0.0 0.1 0.1 0.0 0.0 25 H py 1.0 1.2 0.8 2.2 0.4 0.3 26 H s 0.3 0.3 0.2 0.6 1.7 0.7 26 H pz 2.0 1.9 0.0 0.5 0.7 0.3 26 H py 12.2 4.2 0.0 0.5 0.7 0.0 27 H s 0.1 0.0 2.8 0.6 0.1 0.0 27 H pz 2.1 0.7 0.2 0.7 0.0 0.0 27 H px 0.0 0.0 0.2 0.1 0.1 0.0 27 H py 8.1 2.3 0.3 0.3 1.1 0.0 28 H s 0.1 0.2 0.1 0.7 0.2 0.1 28 H pz 0.4 1.8 0.2 1.8 0.5 0.0 28 H px 1.1 1.5 0.4 0.8 0.0 0.1 28 H py 0.1 1.8 0.5 1.8 1.8 0.1 29 H s 0.0 0.2 0.1 0.0 0.0 0.1 29 H pz 0.2 0.1 0.0 0.0 0.2 0.2 29 H px 0.2 1.2 0.6 1.0 0.1 0.9 29 H py 0.1 0.4 0.6 0.1 0.3 0.1 30 H s 0.0 0.2 0.0 0.0 0.0 0.0 30 H pz 0.0 0.0 0.1 0.0 0.0 0.3 30 H py 2.0 1.5 0.0 1.2 1.6 0.0 31 H pz 0.4 0.5 0.0 0.5 0.0 0.1 31 H px 0.0 0.3 0.8 0.4 0.3 0.0 31 H py 1.3 1.3 0.5 1.1 0.2 0.0 32 H s 0.1 0.3 0.2 0.4 0.0 0.5 32 H pz 0.0 0.5 0.0 0.0 0.1 0.1 32 H px 0.0 0.1 0.2 0.0 0.0 0.7 32 H py 0.1 2.0 0.0 0.1 0.0 0.5 174 175 176 177 178 179 1.31881 1.33465 1.34873 1.38769 1.40114 1.41911 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.4 0.3 0.0 0.0 0.0 0.0 0 C pz 0.8 0.2 0.0 0.0 0.0 0.1 0 C py 0.3 0.0 0.3 0.0 0.0 0.0 0 C dz2 0.0 0.0 0.5 0.1 0.0 0.0 0 C dxz 3.5 1.5 0.2 0.0 0.1 0.7 0 C dyz 1.3 0.2 0.2 0.1 0.1 0.4 0 C dx2y2 0.2 0.2 0.2 0.0 0.0 0.0 0 C dxy 0.1 0.3 3.4 0.3 0.2 0.0 1 C s 0.2 0.2 2.0 0.1 0.1 0.0 1 C pz 0.7 0.2 0.3 0.0 0.1 1.0 1 C px 0.9 0.3 0.3 0.0 0.0 0.1 1 C py 0.1 0.0 0.4 0.1 0.1 0.5 1 C dz2 0.5 0.2 0.1 0.0 0.1 0.2 1 C dxz 0.2 0.0 0.7 0.1 0.0 0.0 1 C dyz 0.3 0.1 1.0 0.0 0.1 1.4 1 C dxy 0.6 0.2 0.1 0.0 0.2 0.7 2 C s 0.4 0.8 0.0 0.0 0.0 0.0 2 C pz 0.3 0.1 0.1 0.0 0.0 0.0 2 C px 0.4 0.2 0.0 0.0 0.0 0.0 2 C py 0.0 0.0 0.0 0.0 0.1 0.4 2 C dz2 0.6 0.1 0.2 0.0 0.0 0.0 2 C dxz 2.0 0.6 0.4 0.1 0.1 0.0 2 C dyz 0.1 0.0 0.5 0.1 0.1 0.3 2 C dxy 0.8 0.3 0.0 0.0 0.1 0.7 3 C s 1.1 0.9 3.4 0.7 0.9 0.1 3 C pz 0.0 0.0 0.5 0.0 0.0 0.4 3 C px 0.1 0.2 0.9 0.0 0.0 0.2 3 C py 0.0 0.0 0.9 0.0 0.0 0.1 3 C dz2 0.5 0.0 0.2 0.0 0.0 0.0 3 C dxz 0.3 0.1 0.0 0.2 0.3 1.7 3 C dyz 0.1 0.0 0.1 0.1 0.4 2.1 3 C dx2y2 0.0 0.0 0.6 0.0 0.0 0.0 3 C dxy 2.3 0.1 3.0 0.1 0.0 1.2 4 C s 0.1 0.1 0.1 0.0 0.0 0.7 4 C pz 0.3 0.3 0.0 0.2 0.7 4.7 4 C px 0.2 0.4 0.9 1.0 0.5 0.5 4 C py 0.1 0.0 0.4 0.0 0.2 0.9 4 C dz2 0.1 1.3 0.5 0.0 0.0 0.1 4 C dxz 0.1 0.2 0.4 0.1 0.1 1.2 4 C dyz 0.0 2.2 1.0 0.0 0.0 0.0 4 C dx2y2 0.0 0.6 1.4 0.0 0.0 0.0 4 C dxy 2.0 0.4 3.2 0.3 0.1 0.0 5 C s 0.0 0.0 0.3 0.3 0.3 1.4 5 C pz 0.6 0.1 1.5 0.0 0.0 0.2 5 C px 0.9 0.2 2.2 0.1 0.3 0.0 5 C py 0.1 0.6 0.4 0.2 0.0 0.0 5 C dz2 1.0 1.4 0.0 0.0 0.1 0.2 5 C dxz 0.0 0.0 0.0 0.4 0.1 0.1 5 C dyz 0.3 1.9 0.0 0.1 0.0 0.1 5 C dx2y2 0.0 0.9 0.0 0.2 0.0 0.2 5 C dxy 0.6 0.0 0.2 1.3 0.1 0.0 6 C s 0.1 0.0 0.0 0.0 0.1 0.4 6 C pz 0.0 0.3 0.1 0.0 0.0 0.1 6 C px 0.2 0.1 0.1 0.1 0.2 0.0 6 C py 0.2 0.4 0.1 0.2 0.0 0.0 6 C dz2 0.8 3.0 0.1 1.7 0.2 0.0 6 C dxz 0.2 0.2 0.0 1.0 0.0 0.0 6 C dyz 0.5 2.0 0.1 0.6 0.1 0.2 6 C dx2y2 0.2 1.1 0.2 0.2 0.0 0.1 6 C dxy 0.3 0.1 0.1 0.9 0.1 0.2 7 C s 0.1 0.3 0.0 0.0 0.1 0.7 7 C pz 0.0 0.2 0.2 0.2 1.0 1.6 7 C px 3.3 1.3 4.4 0.9 1.9 0.1 7 C py 0.0 0.3 0.9 0.4 0.9 0.1 7 C dz2 2.4 3.3 0.3 0.3 0.1 0.2 7 C dxz 0.1 0.1 0.3 0.1 0.1 0.2 7 C dyz 0.8 4.8 0.0 0.3 0.0 0.1 7 C dx2y2 0.0 2.0 0.2 1.3 0.0 0.0 7 C dxy 0.6 0.0 1.7 4.5 1.8 0.3 8 C s 0.0 0.1 0.1 0.3 0.5 0.6 8 C pz 0.0 0.0 0.9 0.0 0.4 0.0 8 C px 0.1 0.1 1.1 0.3 0.1 0.1 8 C py 0.0 0.5 0.9 0.0 0.1 0.0 8 C dz2 1.1 2.1 0.8 0.1 0.2 0.1 8 C dxz 0.4 0.6 0.2 0.0 0.1 0.1 8 C dyz 0.6 1.3 0.8 0.1 0.0 0.1 8 C dx2y2 0.0 0.7 0.4 0.0 0.0 0.0 8 C dxy 3.3 2.2 1.1 0.1 0.0 0.0 9 C s 0.0 0.1 0.1 0.0 0.0 0.1 9 C pz 0.4 0.0 0.0 0.0 0.0 0.1 9 C px 0.8 0.3 0.1 0.1 0.1 0.3 9 C py 0.0 0.6 0.3 0.0 0.0 0.0 9 C dz2 0.0 1.9 1.4 0.1 0.0 0.0 9 C dxz 1.0 0.0 0.5 0.2 0.0 0.0 9 C dyz 0.1 0.9 0.8 0.0 0.0 0.6 9 C dx2y2 0.1 0.5 0.9 0.1 0.2 0.4 9 C dxy 1.8 1.1 0.6 0.2 0.0 0.2 10 C s 0.3 1.0 0.2 0.0 1.4 0.5 10 C pz 0.1 0.3 0.1 0.1 0.7 2.1 10 C px 0.0 0.0 0.2 0.9 0.1 0.4 10 C py 0.0 0.5 0.0 0.6 0.1 1.4 10 C dz2 0.1 0.0 0.1 0.0 1.2 0.3 10 C dxz 0.1 0.0 0.1 1.2 1.2 0.6 10 C dyz 0.0 0.2 0.2 1.5 0.0 0.3 10 C dx2y2 0.0 0.1 0.0 0.2 0.0 0.0 10 C dxy 1.1 0.0 0.8 1.4 0.4 0.2 11 C s 0.0 0.9 0.4 0.1 0.9 0.0 11 C pz 0.1 0.0 0.1 0.2 0.0 0.3 11 C px 0.0 0.2 0.2 0.7 0.0 0.1 11 C dz2 0.0 0.0 0.1 0.7 0.2 0.3 11 C dxz 0.1 0.2 0.0 0.3 0.3 1.6 11 C dyz 0.2 0.2 0.1 0.0 0.1 0.7 11 C dx2y2 0.1 0.0 0.0 0.4 0.0 0.0 11 C dxy 0.3 0.0 0.1 4.4 0.2 0.8 12 C s 0.3 0.4 0.0 0.5 0.0 0.1 12 C pz 0.1 0.1 0.2 0.6 0.0 0.5 12 C px 0.2 0.2 0.1 1.2 0.1 0.0 12 C py 0.0 0.0 0.0 0.0 0.2 0.1 12 C dz2 0.1 0.0 0.2 0.3 0.1 0.8 12 C dxz 0.1 0.4 0.0 1.0 0.1 1.1 12 C dyz 0.2 0.0 0.0 0.0 0.8 0.0 12 C dx2y2 0.0 0.2 0.0 0.1 0.7 0.0 12 C dxy 0.0 0.6 0.1 1.6 7.2 0.2 13 O s 0.0 0.9 0.1 2.7 0.0 0.7 13 O pz 0.1 0.1 0.2 0.2 0.0 0.3 13 O px 0.2 0.3 0.0 1.4 0.8 0.2 13 O py 0.4 0.0 0.2 0.3 0.0 0.0 13 O dz2 0.0 0.0 0.0 0.2 0.1 0.1 13 O dxz 0.0 0.0 0.1 0.5 0.4 0.0 13 O dyz 0.0 0.1 0.0 0.5 0.0 0.1 13 O dxy 0.0 0.1 0.0 0.0 0.0 0.2 14 O s 0.1 1.2 0.3 5.6 0.4 2.1 14 O pz 0.1 4.2 0.2 0.3 1.7 0.0 14 O px 0.0 0.0 0.0 0.8 2.9 1.7 14 O py 0.3 0.0 0.2 2.2 0.2 1.1 14 O dz2 0.0 0.2 0.0 0.0 1.8 0.2 14 O dxz 0.0 0.3 0.2 1.7 2.9 0.6 14 O dyz 0.2 0.0 0.1 0.3 0.6 0.0 14 O dx2y2 0.0 0.0 0.0 0.2 1.7 1.1 14 O dxy 0.0 0.2 0.0 0.4 1.2 0.0 15 H pz 0.7 0.0 1.8 0.3 0.2 0.1 15 H px 7.0 0.8 1.3 0.3 0.2 0.5 15 H py 1.9 0.6 0.1 0.0 0.0 0.1 16 H pz 0.2 0.2 0.1 0.0 0.0 0.0 16 H px 4.6 2.7 0.3 0.0 0.2 2.0 16 H py 0.2 0.1 0.1 0.1 0.2 1.0 17 H pz 0.4 0.1 0.1 0.0 0.0 0.0 17 H px 0.5 0.2 4.5 0.2 0.0 0.2 17 H py 0.0 0.1 0.8 0.0 0.0 0.0 18 H s 0.1 0.0 0.2 0.0 0.0 0.1 18 H pz 3.1 1.3 0.3 0.2 0.4 0.8 18 H px 7.9 2.0 4.5 0.1 0.0 0.1 18 H py 0.0 0.1 5.1 0.5 0.5 0.8 19 H pz 1.3 0.3 0.0 0.1 0.1 1.4 19 H px 0.1 0.2 0.6 0.0 0.0 0.0 19 H py 2.3 0.3 0.0 0.0 0.1 1.2 20 H pz 0.0 0.1 0.1 0.3 0.6 3.5 20 H px 0.1 0.0 0.0 0.0 0.0 0.2 21 H pz 3.7 1.7 0.0 0.0 0.0 0.0 21 H px 0.1 0.0 0.0 0.0 0.0 0.1 21 H py 0.9 0.2 0.3 0.2 0.3 0.6 22 H s 0.1 0.1 0.5 0.0 0.1 0.0 22 H pz 0.4 0.0 0.2 0.0 0.0 0.3 22 H px 0.9 0.4 0.8 0.3 0.3 4.7 22 H py 0.5 0.1 0.4 0.1 0.3 0.7 23 H s 0.2 0.0 0.2 0.0 0.1 0.1 23 H pz 0.7 0.0 2.7 0.0 0.1 1.1 23 H px 0.2 0.0 0.2 0.9 1.8 6.9 23 H py 0.6 0.1 2.0 0.1 0.1 0.1 24 H s 0.2 0.0 0.5 0.1 0.0 0.0 24 H pz 0.4 0.8 0.2 0.5 0.1 0.3 24 H px 0.2 0.1 0.0 0.0 0.1 0.5 24 H py 0.3 3.4 0.0 1.3 0.0 0.2 25 H s 0.0 0.0 0.0 0.0 0.1 0.1 25 H pz 0.5 1.4 0.0 0.2 0.1 0.1 25 H px 0.1 0.1 0.0 0.4 0.1 0.4 25 H py 3.0 4.0 0.3 0.0 0.1 0.0 26 H s 0.0 0.0 0.6 0.1 0.1 0.0 26 H pz 0.0 0.4 0.2 0.3 0.0 0.1 26 H px 0.0 0.0 0.0 0.0 0.0 1.0 26 H py 0.1 2.0 3.9 0.1 0.2 0.7 27 H s 0.2 0.0 0.0 0.1 0.0 0.0 27 H pz 0.9 1.2 0.2 0.0 0.0 0.0 27 H px 0.1 0.1 0.1 0.2 0.2 0.3 27 H py 1.4 6.1 0.5 0.2 0.1 0.2 28 H s 0.0 0.1 0.0 0.0 0.4 0.5 28 H pz 0.4 0.5 0.4 0.3 0.0 0.2 28 H px 0.2 0.1 0.2 4.7 0.3 0.4 28 H py 0.5 1.1 0.9 3.3 0.6 0.0 29 H s 0.0 0.0 0.1 0.0 0.0 0.0 29 H pz 0.0 0.1 0.1 2.0 0.2 1.2 29 H px 0.6 0.0 1.3 0.8 0.3 0.5 29 H py 0.1 0.0 1.5 6.2 0.2 3.4 30 H pz 0.0 0.2 0.2 0.0 0.1 0.5 30 H px 0.1 0.0 0.0 0.2 0.0 0.0 30 H py 0.0 0.0 1.5 11.6 0.2 1.6 31 H s 0.0 0.0 0.0 0.0 0.2 0.0 31 H pz 0.1 0.0 0.0 0.2 0.0 0.0 31 H px 0.0 0.4 0.0 0.1 0.3 0.8 31 H py 0.2 0.2 0.0 0.0 0.8 1.0 32 H s 0.0 0.3 0.0 0.1 0.1 0.0 32 H pz 0.1 0.0 0.0 0.2 4.5 0.5 32 H px 0.0 0.9 1.1 6.3 39.0 6.4 32 H py 0.5 0.0 0.0 0.3 0.9 0.8 180 181 182 183 184 185 1.45881 1.48184 1.51296 1.52440 1.53867 1.54220 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C dxz 0.4 0.1 0.1 0.0 0.0 0.0 0 C dyz 0.3 0.2 0.3 0.0 0.0 0.0 0 C dx2y2 0.0 0.0 0.1 0.0 0.1 0.0 0 C dxy 0.0 0.2 0.0 0.1 0.0 0.0 1 C s 0.0 0.3 0.1 0.0 0.0 0.0 1 C pz 0.7 0.2 0.2 0.0 0.0 0.0 1 C px 0.0 0.2 0.4 0.0 0.1 0.2 1 C py 0.4 0.2 0.4 0.1 0.2 0.2 1 C dxz 0.0 0.4 0.6 0.0 0.0 0.1 1 C dyz 0.8 0.0 0.1 0.1 0.0 0.0 1 C dx2y2 0.0 0.0 0.2 0.0 0.2 0.0 1 C dxy 0.0 0.1 1.2 0.0 0.5 0.7 2 C dyz 0.1 0.1 0.1 0.0 0.0 0.0 2 C dxy 0.6 0.2 0.2 0.0 0.1 0.1 3 C s 0.8 1.6 0.2 0.3 0.0 0.0 3 C pz 0.2 0.1 0.1 0.0 0.0 0.0 3 C px 0.1 0.3 0.2 0.1 0.0 0.1 3 C dxz 0.8 0.1 0.0 0.0 0.0 0.0 3 C dyz 0.7 0.1 0.0 0.0 0.1 0.0 3 C dx2y2 0.0 0.2 0.1 0.1 0.0 0.2 3 C dxy 0.7 0.0 0.0 0.1 0.0 0.0 4 C s 0.1 1.1 0.6 0.5 0.0 0.0 4 C pz 1.6 0.3 0.2 0.0 0.1 0.0 4 C px 3.6 0.9 2.7 2.3 0.0 0.1 4 C py 0.3 0.0 0.0 0.2 0.1 0.1 4 C dz2 0.3 0.0 0.1 0.1 0.0 0.1 4 C dxz 1.1 0.3 0.1 0.0 0.4 0.0 4 C dyz 0.1 0.1 0.1 0.1 0.0 0.1 4 C dx2y2 0.0 0.0 0.2 0.3 0.0 0.0 4 C dxy 0.4 0.0 1.0 0.1 0.4 1.3 5 C s 1.0 0.4 1.1 1.5 0.0 0.1 5 C pz 0.1 1.2 1.2 1.0 0.0 0.0 5 C px 0.5 0.8 0.3 0.6 0.1 0.2 5 C py 0.0 0.3 0.0 0.6 0.0 0.0 5 C dz2 0.0 0.1 0.5 0.0 0.0 0.2 5 C dxz 0.1 0.2 0.1 0.2 0.0 0.2 5 C dyz 0.1 0.0 0.0 0.3 0.1 0.0 5 C dx2y2 0.2 0.0 0.1 0.0 0.1 0.0 5 C dxy 0.3 0.2 0.0 0.2 0.1 0.0 6 C s 0.8 0.5 0.5 2.8 0.0 0.1 6 C pz 1.1 0.7 1.2 1.6 0.0 0.1 6 C px 2.6 0.1 1.3 0.7 0.0 0.0 6 C py 0.1 0.1 0.0 0.8 0.0 0.0 6 C dz2 0.8 0.1 0.2 0.0 0.1 0.3 6 C dxz 0.0 0.3 0.2 0.1 0.0 0.0 6 C dyz 0.0 0.0 0.4 0.6 0.0 0.0 6 C dx2y2 0.0 0.0 0.2 0.5 0.1 0.0 6 C dxy 0.6 0.0 0.0 0.0 0.1 0.2 7 C s 0.4 1.7 1.0 0.3 0.0 0.0 7 C pz 1.1 0.7 0.7 3.1 0.0 0.0 7 C px 0.9 0.4 2.3 3.7 0.0 0.1 7 C py 0.8 0.0 0.2 0.3 0.0 0.0 7 C dz2 0.0 0.2 0.0 0.4 0.0 0.1 7 C dxz 0.0 0.0 1.4 1.1 0.2 0.3 7 C dyz 0.0 0.3 0.0 0.2 0.0 0.0 7 C dx2y2 0.0 1.1 0.3 0.0 0.0 0.1 7 C dxy 1.4 0.0 1.4 0.2 0.0 0.1 8 C s 0.6 2.0 1.9 0.1 0.0 0.0 8 C pz 0.0 1.8 0.6 1.3 0.0 0.2 8 C px 0.2 1.2 0.2 1.1 0.0 0.0 8 C py 0.1 0.6 0.6 0.1 0.0 0.1 8 C dz2 0.1 0.4 0.1 0.0 0.1 0.3 8 C dxz 0.1 0.7 0.0 0.0 0.0 0.1 8 C dyz 0.4 0.7 0.1 0.1 0.0 0.0 8 C dx2y2 0.0 0.0 0.5 0.2 0.0 0.1 8 C dxy 0.1 0.2 0.0 0.1 0.1 0.0 9 C s 0.6 2.0 1.3 1.0 0.0 0.0 9 C pz 0.4 1.7 0.8 1.0 0.0 0.0 9 C px 0.3 1.3 0.8 0.3 0.0 0.0 9 C py 0.2 0.7 0.6 0.0 0.1 0.0 9 C dz2 0.0 0.0 0.1 0.6 0.0 0.8 9 C dxz 0.1 0.1 0.3 0.4 0.0 0.1 9 C dyz 0.5 0.1 0.5 0.1 0.2 0.0 9 C dx2y2 0.5 0.3 0.0 0.0 0.1 0.0 9 C dxy 0.1 0.3 0.2 0.2 0.0 0.2 10 C s 4.6 3.7 0.2 0.6 0.0 0.0 10 C pz 2.1 2.7 1.5 0.3 0.0 0.0 10 C px 0.6 0.8 0.3 0.3 0.0 0.0 10 C py 0.8 0.9 0.3 0.0 0.0 0.0 10 C dz2 1.4 0.2 0.0 0.0 0.0 0.0 10 C dxz 1.0 0.4 0.5 2.8 0.0 0.0 10 C dyz 0.3 2.3 3.9 0.7 0.0 0.0 10 C dx2y2 0.3 0.1 0.8 0.0 0.0 0.0 10 C dxy 0.6 0.0 0.5 0.1 0.1 0.1 11 C s 0.1 0.2 0.1 0.5 0.0 0.0 11 C pz 0.2 0.3 0.3 0.0 0.0 0.0 11 C py 0.1 0.1 0.1 0.0 0.0 0.0 11 C dz2 0.1 0.1 0.0 0.0 0.0 0.0 11 C dxz 1.4 1.8 0.6 0.3 0.0 0.0 11 C dyz 0.8 0.6 0.3 0.0 0.0 0.0 11 C dxy 0.0 0.3 0.0 0.8 0.0 0.0 12 C s 0.3 0.5 0.3 0.1 0.0 0.0 12 C pz 1.6 1.1 0.2 0.6 0.0 0.0 12 C px 0.1 0.0 0.0 0.1 0.0 0.1 12 C py 0.3 0.9 0.3 0.5 0.0 0.0 12 C dz2 0.5 1.4 1.1 1.0 0.0 0.0 12 C dxz 0.9 0.0 5.2 0.9 0.0 0.1 12 C dyz 0.2 1.5 0.1 3.1 0.0 0.0 12 C dx2y2 0.3 0.0 2.0 1.3 0.0 0.0 12 C dxy 0.0 0.1 0.5 1.5 0.2 0.4 13 O s 4.1 8.9 8.0 0.7 0.0 0.3 13 O pz 0.9 0.1 0.5 0.2 0.0 0.1 13 O px 0.1 0.1 0.2 0.0 0.0 0.0 13 O py 0.2 1.9 1.2 0.3 0.0 0.2 13 O dz2 0.0 0.1 0.1 0.1 0.0 0.1 13 O dxz 0.0 0.2 0.8 0.1 0.0 0.0 13 O dyz 0.7 0.8 0.4 0.3 0.0 0.0 13 O dxy 0.3 0.0 0.5 0.1 0.0 0.0 14 O s 5.0 9.4 0.6 1.3 0.1 0.2 14 O pz 0.2 0.5 0.3 0.1 0.0 0.0 14 O px 1.0 0.0 0.0 0.6 0.0 0.0 14 O py 2.6 0.8 0.3 0.1 0.0 0.0 14 O dz2 0.0 0.0 0.1 0.4 0.0 0.0 14 O dxz 0.0 0.5 0.0 0.5 0.0 0.0 14 O dyz 0.1 0.0 0.4 1.2 0.0 0.0 14 O dx2y2 1.0 1.6 0.2 0.1 0.0 0.0 14 O dxy 0.1 0.3 0.1 0.0 0.0 0.0 15 H pz 0.0 0.2 0.1 0.1 13.2 1.5 15 H px 0.3 0.8 1.2 0.2 0.0 0.4 15 H py 0.2 0.1 0.2 0.0 15.6 0.7 16 H pz 0.0 0.0 0.0 0.0 2.8 0.2 16 H px 1.2 0.7 0.7 0.1 0.1 0.1 16 H py 0.8 0.4 0.4 0.0 23.8 2.3 17 H pz 0.0 0.0 0.0 0.1 26.9 2.7 17 H px 0.0 0.2 1.1 0.2 0.0 0.5 17 H py 0.0 0.0 0.0 0.1 0.6 0.0 18 H pz 0.0 0.0 0.1 0.0 0.2 0.1 18 H px 0.0 0.1 0.3 0.0 0.0 0.0 18 H py 0.1 0.4 0.0 0.0 0.1 0.0 19 H pz 0.9 0.1 0.1 0.1 0.0 0.1 19 H px 0.2 0.2 1.5 2.9 0.3 4.6 19 H py 0.4 0.0 0.2 1.9 0.7 2.9 20 H pz 1.0 0.1 0.2 1.1 0.3 0.6 20 H px 0.6 0.1 1.0 2.3 0.3 5.2 20 H py 0.0 0.0 0.1 0.4 0.3 0.6 21 H pz 0.2 0.6 1.1 0.9 0.0 0.7 21 H py 0.0 0.4 0.0 3.8 0.0 8.5 22 H s 0.1 0.1 0.0 0.0 0.0 0.0 22 H pz 0.3 0.0 0.0 0.1 0.4 0.0 22 H px 3.2 0.0 0.0 0.0 0.3 0.0 22 H py 0.0 0.2 0.2 0.2 0.0 0.0 23 H s 0.0 0.2 0.0 0.0 0.0 0.0 23 H pz 1.4 0.1 0.0 0.0 0.5 0.0 23 H px 2.7 1.6 0.0 0.0 0.0 0.2 24 H s 0.0 0.5 0.4 0.5 0.0 0.0 24 H pz 0.0 0.1 0.1 0.2 0.0 0.0 24 H py 0.1 0.0 0.4 0.2 0.1 0.0 25 H s 0.3 0.2 0.5 0.8 0.0 0.0 25 H pz 0.2 0.0 0.0 0.0 0.0 0.0 25 H px 1.0 0.0 0.1 0.1 0.0 0.0 25 H py 0.0 0.1 0.1 0.3 0.1 0.0 26 H s 0.0 0.2 0.9 0.9 0.0 0.0 26 H pz 0.1 0.4 0.0 0.5 0.1 0.3 26 H px 1.0 0.0 0.1 0.0 0.1 0.6 26 H py 0.2 0.2 0.1 0.0 0.1 0.0 27 H s 0.2 0.8 0.5 0.2 0.0 0.0 27 H pz 0.0 0.0 0.3 0.0 0.0 0.0 27 H px 0.1 0.0 0.1 0.1 0.0 0.2 27 H py 0.0 0.6 0.2 0.7 0.1 0.0 28 H s 1.2 0.1 0.0 0.1 0.0 0.0 28 H pz 0.0 0.9 0.1 0.7 0.1 0.2 28 H px 1.5 0.4 2.9 4.7 0.2 0.3 28 H py 1.5 0.8 0.4 0.3 0.0 0.0 29 H pz 0.4 0.3 0.4 1.8 0.5 5.1 29 H px 0.2 0.9 0.1 2.3 1.2 12.2 29 H py 0.6 1.7 1.0 1.6 0.1 1.4 30 H pz 0.0 0.7 0.0 0.6 2.4 17.7 30 H py 1.1 1.2 0.8 1.4 0.2 0.0 31 H s 0.2 0.1 0.1 0.2 0.0 0.0 31 H pz 0.0 0.0 0.1 3.5 0.5 5.7 31 H px 1.6 2.1 2.9 2.6 1.7 12.8 31 H py 4.6 3.4 8.0 1.7 0.0 1.4 32 H s 0.1 0.1 0.0 0.0 0.0 0.0 32 H pz 0.1 0.0 1.0 1.1 0.0 0.0 32 H px 0.4 0.3 0.0 0.5 0.0 0.0 32 H py 2.2 0.1 2.9 4.0 0.0 0.0 186 187 188 189 190 191 1.54574 1.56813 1.57687 1.62287 1.62635 1.63156 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.7 0.1 0.0 0.0 0.0 0 C pz 0.0 0.0 0.1 0.1 0.1 0.0 0 C px 0.1 0.2 0.1 0.2 0.1 0.0 0 C dz2 0.0 0.0 1.6 0.2 0.0 0.0 0 C dxz 0.0 0.0 0.0 0.1 0.2 0.0 0 C dyz 0.1 0.4 0.2 0.5 0.5 0.0 0 C dx2y2 0.2 0.5 0.0 0.5 0.3 0.0 0 C dxy 0.0 0.0 0.1 0.3 0.2 0.0 1 C s 0.0 0.0 0.0 0.4 0.2 0.0 1 C pz 0.0 0.3 1.3 1.8 2.3 0.0 1 C px 1.3 1.6 0.9 0.1 0.1 0.0 1 C py 0.2 0.6 1.7 1.6 1.0 0.0 1 C dz2 0.0 0.2 0.1 0.0 0.0 0.0 1 C dxz 0.9 1.6 14.2 0.1 0.0 0.0 1 C dyz 1.3 0.9 0.4 5.9 5.4 0.1 1 C dx2y2 0.3 0.5 0.1 1.0 0.5 0.0 1 C dxy 4.2 2.6 5.8 0.0 0.0 0.1 2 C s 0.1 0.0 0.4 0.2 0.2 0.0 2 C pz 0.0 0.1 0.2 0.2 0.2 0.0 2 C px 0.0 0.0 0.2 0.1 0.1 0.0 2 C dz2 0.4 0.3 0.7 0.2 0.2 0.0 2 C dxz 0.0 0.1 0.7 0.0 0.1 0.0 2 C dyz 0.0 0.0 0.1 0.2 0.0 0.0 2 C dx2y2 0.1 0.4 0.7 0.0 0.0 0.0 2 C dxy 0.1 0.1 0.0 0.5 0.5 0.0 3 C s 0.0 0.4 0.8 0.4 0.0 0.0 3 C px 0.1 0.0 0.0 0.1 0.1 0.0 3 C py 0.1 0.1 0.7 0.2 0.2 0.0 3 C dz2 0.1 0.0 0.5 0.0 0.0 0.0 3 C dxz 0.1 0.3 0.0 0.1 0.3 0.0 3 C dyz 0.3 0.7 0.3 0.3 0.6 0.0 3 C dx2y2 0.5 0.0 1.6 0.2 0.1 0.0 3 C dxy 0.0 0.0 0.2 0.2 0.1 0.1 4 C s 0.2 0.2 0.1 0.0 0.0 0.0 4 C pz 0.2 0.0 0.2 0.5 1.3 0.0 4 C px 0.1 3.9 0.1 0.0 0.0 0.2 4 C py 0.6 1.9 0.8 0.0 0.1 0.0 4 C dz2 0.1 0.4 0.0 0.1 0.1 0.0 4 C dxz 0.0 0.3 1.3 1.5 1.3 0.0 4 C dyz 0.3 0.2 0.3 0.0 0.2 0.1 4 C dx2y2 0.1 0.2 0.0 0.0 0.2 0.1 4 C dxy 4.4 3.5 0.9 0.0 0.1 0.2 5 C s 0.4 0.5 0.1 0.2 0.2 0.1 5 C pz 0.2 0.5 0.1 0.3 0.1 0.0 5 C px 0.0 0.6 0.2 0.1 0.1 0.0 5 C py 0.0 0.8 0.0 0.0 0.1 0.2 5 C dz2 0.9 1.1 0.0 0.0 0.1 0.0 5 C dxz 0.0 0.1 0.0 0.1 0.6 0.1 5 C dyz 0.1 0.6 0.3 0.0 0.0 0.1 5 C dx2y2 0.0 0.0 0.5 0.2 0.1 0.0 5 C dxy 0.1 0.2 0.3 1.2 0.4 0.5 6 C s 0.5 0.8 0.1 0.1 0.1 0.1 6 C pz 0.2 0.3 0.2 0.1 0.1 0.0 6 C px 0.1 0.3 0.0 0.1 0.0 0.1 6 C py 0.0 0.2 0.0 0.3 0.5 0.5 6 C dz2 0.0 0.1 0.1 0.6 0.4 0.6 6 C dxz 0.2 0.0 0.1 0.1 0.1 0.1 6 C dyz 0.1 0.1 0.0 0.5 0.5 0.4 6 C dx2y2 0.1 0.0 0.5 1.0 0.4 0.4 6 C dxy 0.3 0.6 0.1 0.5 0.0 0.0 7 C s 0.0 0.4 0.1 0.0 0.0 0.1 7 C pz 1.3 0.0 0.0 0.1 0.5 0.6 7 C px 0.4 1.5 0.0 0.0 0.0 0.3 7 C py 0.2 0.0 0.0 0.6 0.2 0.4 7 C dz2 0.1 0.1 0.0 0.0 0.1 0.1 7 C dxz 0.5 0.0 0.2 0.8 0.5 0.0 7 C dyz 0.0 0.0 0.0 0.0 0.2 0.1 7 C dx2y2 0.1 0.0 0.0 0.1 0.2 0.0 7 C dxy 0.1 0.4 0.0 0.1 0.2 0.7 8 C s 0.0 1.2 0.0 0.0 0.1 0.0 8 C pz 0.0 0.7 0.0 0.0 0.0 0.8 8 C px 0.2 0.3 0.0 0.0 0.3 0.1 8 C py 0.1 0.0 0.0 0.0 0.1 0.0 8 C dz2 0.1 0.0 0.0 0.1 0.1 0.6 8 C dxz 0.1 0.6 0.0 0.1 0.0 0.2 8 C dyz 0.0 0.0 0.0 0.9 1.1 0.7 8 C dx2y2 0.0 0.0 0.0 0.4 0.2 0.0 8 C dxy 0.3 0.4 0.2 0.4 0.0 0.0 9 C s 0.1 1.6 0.1 0.0 0.3 0.1 9 C pz 0.1 1.7 0.0 0.1 0.0 0.1 9 C px 0.1 0.5 0.0 0.1 0.1 0.1 9 C py 0.2 0.0 0.2 0.1 0.1 0.0 9 C dz2 1.9 1.6 0.0 0.0 0.0 0.0 9 C dxz 0.4 0.0 0.0 0.1 0.0 0.4 9 C dyz 0.1 0.6 0.9 0.1 0.0 0.0 9 C dx2y2 0.3 0.1 0.1 0.6 0.3 0.2 9 C dxy 0.2 0.2 0.0 0.0 0.2 0.1 10 C s 0.2 0.2 0.1 0.3 0.2 0.4 10 C pz 0.1 0.0 0.0 0.1 0.1 0.1 10 C px 0.1 0.1 0.0 0.0 0.0 0.1 10 C py 0.1 0.0 0.0 0.7 0.8 0.2 10 C dz2 0.0 0.0 0.0 0.0 0.1 0.5 10 C dxz 0.6 0.0 0.0 0.0 0.0 0.6 10 C dyz 0.1 0.1 0.0 0.7 1.1 0.4 10 C dx2y2 0.0 0.1 0.0 0.1 0.1 0.2 10 C dxy 0.3 0.2 0.1 0.0 0.0 0.8 11 C s 0.0 0.0 0.0 0.0 0.0 0.2 11 C pz 0.0 0.0 0.0 0.2 0.3 0.0 11 C py 0.0 0.0 0.0 0.0 0.0 0.3 11 C dz2 0.0 0.0 0.0 0.1 0.3 0.5 11 C dxz 0.1 0.0 0.0 0.1 0.2 0.0 11 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.8 11 C dxy 0.3 0.1 0.0 0.1 0.0 0.0 12 C s 0.0 0.0 0.0 0.5 0.6 0.1 12 C pz 0.5 0.1 0.0 0.6 0.4 0.0 12 C px 0.0 0.0 0.0 0.7 0.6 0.0 12 C py 0.3 0.0 0.0 2.7 2.1 0.1 12 C dz2 0.3 0.1 0.0 0.0 0.0 5.5 12 C dxz 0.2 0.7 0.0 0.0 0.0 9.3 12 C dyz 0.8 0.1 0.0 0.3 0.7 0.1 12 C dx2y2 0.4 0.0 0.0 0.7 1.0 0.5 12 C dxy 1.1 0.1 0.1 1.3 5.2 28.9 13 O s 0.1 0.6 0.1 6.3 5.6 1.3 13 O pz 0.3 0.0 0.0 0.8 0.5 0.3 13 O px 0.0 0.0 0.0 0.2 0.2 0.8 13 O py 0.0 0.0 0.0 0.1 0.0 0.1 13 O dz2 0.0 0.0 0.0 0.4 0.2 3.6 13 O dxz 0.0 0.2 0.0 0.4 0.8 2.8 13 O dyz 0.0 0.1 0.0 0.2 0.3 0.0 13 O dx2y2 0.0 0.0 0.0 0.2 0.2 0.1 13 O dxy 0.0 0.1 0.0 0.0 0.0 0.8 14 O s 1.1 0.1 0.0 2.8 1.9 0.0 14 O pz 0.1 0.0 0.0 0.8 0.9 0.1 14 O px 0.1 0.0 0.0 0.1 0.1 2.7 14 O py 0.0 0.0 0.0 0.4 0.3 0.0 14 O dz2 0.1 0.0 0.0 0.0 0.1 0.4 14 O dxz 0.2 0.0 0.0 0.0 0.1 1.9 14 O dyz 0.4 0.0 0.0 1.2 0.7 0.5 14 O dx2y2 0.2 0.0 0.0 0.2 0.1 0.0 14 O dxy 0.0 0.0 0.0 1.1 1.8 4.3 15 H pz 0.1 0.0 0.3 0.0 0.0 0.0 15 H px 1.9 2.7 0.3 1.2 1.1 0.0 15 H py 1.8 0.8 0.2 0.0 0.1 0.0 16 H s 0.0 0.0 0.2 0.0 0.0 0.0 16 H pz 0.1 0.1 0.2 0.1 0.1 0.0 16 H px 0.1 0.3 16.2 0.0 0.1 0.0 16 H py 0.6 0.5 0.2 0.3 0.2 0.0 17 H pz 1.0 0.3 0.1 0.8 0.7 0.1 17 H px 4.3 4.0 5.8 0.0 0.0 0.1 17 H py 0.5 0.1 0.4 0.0 0.0 0.0 18 H s 0.0 0.1 0.0 0.2 0.2 0.0 18 H pz 0.2 0.0 0.1 0.0 0.1 0.0 18 H px 0.3 0.0 0.1 0.1 0.2 0.0 18 H py 0.0 0.0 0.8 0.0 0.0 0.0 19 H pz 0.0 0.3 0.7 0.8 1.4 0.0 19 H px 3.7 8.1 0.2 0.5 0.3 0.0 19 H py 2.5 3.1 0.5 0.8 1.6 0.1 20 H pz 0.0 4.9 1.9 7.3 5.7 0.1 20 H px 6.2 8.1 0.8 2.1 1.0 0.0 20 H py 0.9 1.1 0.0 0.2 0.1 0.0 21 H s 0.0 0.0 0.2 0.0 0.0 0.0 21 H pz 0.0 4.0 15.1 0.0 0.2 0.0 21 H py 11.8 3.8 1.0 0.2 0.0 0.0 22 H pz 0.4 0.0 0.7 0.0 0.1 0.0 22 H px 0.3 0.2 3.5 4.9 5.0 0.0 22 H py 1.5 0.2 2.4 5.5 5.3 0.0 23 H pz 0.9 0.0 0.9 0.4 0.2 0.0 23 H px 1.4 1.6 1.0 1.9 4.1 0.1 23 H py 0.0 0.2 0.8 1.5 1.7 0.0 24 H s 0.0 0.6 0.0 0.0 0.0 0.0 24 H pz 0.0 0.0 0.0 0.4 0.1 0.2 24 H px 0.0 0.0 0.5 0.0 0.0 0.0 24 H py 0.4 0.7 0.1 0.3 0.3 0.4 25 H s 0.1 0.2 0.0 0.0 0.0 0.1 25 H pz 0.0 0.2 0.1 0.0 0.6 0.1 25 H px 0.0 0.0 0.1 0.0 0.0 0.0 25 H py 0.4 0.2 0.0 1.6 1.5 0.9 26 H s 0.1 0.3 0.0 0.0 0.0 0.2 26 H pz 0.0 0.0 0.0 0.0 0.3 1.2 26 H px 0.1 0.2 0.0 0.1 0.0 0.4 26 H py 0.3 0.7 0.1 0.3 0.1 0.2 27 H s 0.0 0.7 0.0 0.0 0.0 0.0 27 H pz 0.1 0.5 0.0 0.0 0.0 0.0 27 H px 0.5 0.1 0.2 0.1 0.0 0.0 27 H py 0.1 0.7 0.3 0.0 0.2 0.5 28 H pz 0.7 0.0 0.0 0.0 0.0 0.0 28 H px 2.0 0.0 0.1 0.2 0.8 0.9 28 H py 0.0 0.0 0.0 0.3 0.3 0.1 29 H pz 0.9 0.3 0.0 0.5 0.8 0.2 29 H px 2.8 1.5 0.1 0.0 0.2 0.9 29 H py 0.1 0.0 0.0 0.2 0.9 0.7 30 H pz 7.5 1.5 0.0 0.1 0.9 0.1 30 H px 0.1 0.0 0.0 0.0 0.0 0.1 30 H py 0.9 0.2 0.1 0.4 0.1 1.2 31 H s 0.0 0.0 0.0 0.1 0.2 0.0 31 H pz 0.5 0.3 0.0 0.2 0.4 0.2 31 H px 3.8 0.2 0.0 0.3 0.5 0.0 31 H py 0.0 0.5 0.0 0.1 0.0 0.0 32 H s 0.0 0.0 0.0 0.1 0.1 0.0 32 H pz 0.3 0.0 0.0 1.4 0.7 1.9 32 H px 0.1 0.1 0.0 0.1 0.5 8.4 32 H py 1.8 0.0 0.1 10.7 7.7 0.3 192 193 194 195 196 197 1.66551 1.68626 1.69676 1.71873 1.72531 1.72826 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.1 0.0 0.1 0.0 0.0 0 C pz 0.0 0.0 0.0 0.1 0.2 0.2 0 C px 0.0 0.2 0.1 0.4 0.3 0.0 0 C py 0.0 0.0 0.0 0.1 0.1 0.6 0 C dz2 0.1 0.1 0.1 1.4 0.7 1.0 0 C dxz 0.0 0.0 0.2 0.7 0.7 0.2 0 C dx2y2 0.0 0.3 0.0 0.1 0.1 0.3 0 C dxy 0.4 0.2 0.1 0.4 0.0 0.8 1 C s 0.0 0.1 0.1 0.0 0.1 0.0 1 C pz 0.0 0.1 0.1 0.8 0.9 1.5 1 C px 0.8 0.0 0.2 1.6 0.3 0.1 1 C py 0.1 0.1 0.0 1.6 0.3 3.6 1 C dz2 0.0 0.0 0.9 7.3 5.8 10.1 1 C dxz 0.0 0.7 0.1 0.2 0.3 0.0 1 C dyz 0.3 0.4 0.3 0.0 0.0 0.2 1 C dx2y2 0.1 0.8 0.0 0.0 0.1 3.5 1 C dxy 2.4 0.3 0.0 1.9 0.0 1.3 2 C s 0.0 0.0 0.0 0.1 0.1 0.2 2 C pz 0.1 0.1 0.0 0.7 0.8 1.5 2 C px 0.1 0.0 0.0 0.2 0.1 0.0 2 C py 0.0 0.0 0.1 0.2 0.2 0.7 2 C dz2 0.3 0.2 0.1 0.3 0.9 1.1 2 C dxz 0.0 0.0 0.0 1.7 0.5 0.7 2 C dyz 0.0 0.1 0.1 1.9 1.6 5.1 2 C dx2y2 0.2 0.0 0.1 0.1 0.1 0.1 2 C dxy 0.0 0.1 0.0 0.5 0.2 0.5 3 C s 0.2 0.0 0.2 0.0 0.2 0.2 3 C pz 0.0 0.4 0.0 0.4 0.1 0.1 3 C px 1.4 0.2 1.1 1.4 0.3 1.2 3 C py 0.3 0.1 0.2 1.4 0.4 1.4 3 C dz2 1.1 0.0 2.1 3.5 1.4 0.3 3 C dxz 0.1 1.7 0.0 0.5 0.0 1.0 3 C dyz 0.1 0.2 0.2 0.6 0.8 1.6 3 C dx2y2 0.7 0.1 0.8 0.0 0.1 5.0 3 C dxy 2.1 0.9 0.0 1.1 0.5 2.4 4 C s 0.1 0.0 0.3 0.7 0.1 0.3 4 C pz 0.1 4.0 0.1 0.5 0.1 0.3 4 C px 1.4 0.0 3.3 0.1 0.1 0.3 4 C py 0.7 0.9 0.0 0.8 0.1 0.3 4 C dz2 0.5 0.2 3.8 0.3 0.0 0.1 4 C dxz 0.0 2.7 0.3 0.2 0.0 0.4 4 C dyz 0.1 0.0 1.6 1.5 1.7 0.0 4 C dx2y2 0.1 0.1 0.9 0.0 1.6 3.8 4 C dxy 1.8 0.2 0.0 0.0 0.0 0.5 5 C s 0.1 0.2 0.0 0.0 0.0 0.0 5 C pz 0.1 0.5 0.8 0.1 0.1 0.1 5 C px 0.8 2.0 0.2 0.1 0.0 0.0 5 C py 1.0 0.1 0.1 0.1 0.1 0.6 5 C dz2 0.1 0.3 0.4 0.6 0.0 0.3 5 C dxz 1.7 1.5 3.4 2.3 0.1 0.6 5 C dyz 0.0 0.0 0.1 0.6 0.0 0.1 5 C dx2y2 0.6 1.5 0.3 0.5 0.2 0.0 5 C dxy 0.0 1.5 2.1 0.7 0.3 0.1 6 C s 0.2 0.1 0.0 0.0 0.2 0.0 6 C pz 1.2 0.0 0.4 0.5 0.0 0.2 6 C px 0.3 0.8 0.0 0.1 0.0 0.1 6 C py 0.7 0.1 0.3 0.2 0.1 0.3 6 C dz2 2.1 0.3 1.0 0.0 0.3 0.2 6 C dxz 0.4 0.2 4.2 3.8 0.5 4.0 6 C dyz 0.4 0.5 0.0 0.2 0.6 0.3 6 C dx2y2 0.0 3.2 0.0 0.1 0.4 0.0 6 C dxy 0.3 0.7 1.2 0.1 0.0 0.5 7 C s 0.1 0.0 0.5 0.1 0.8 0.0 7 C pz 0.2 1.8 0.0 0.1 0.1 0.4 7 C px 0.0 0.7 4.2 0.3 0.1 0.1 7 C py 2.5 1.3 0.6 0.2 0.0 0.3 7 C dz2 0.4 0.2 3.1 4.1 0.4 0.1 7 C dxz 0.2 3.3 0.0 0.0 0.2 0.1 7 C dyz 0.4 0.4 1.6 0.1 0.1 0.7 7 C dx2y2 0.1 0.6 2.4 0.1 3.9 0.7 7 C dxy 0.3 0.3 0.3 0.6 1.1 0.4 8 C s 0.0 0.0 0.0 0.2 0.0 0.2 8 C pz 0.1 0.5 0.8 0.2 0.1 0.0 8 C px 0.0 1.7 0.1 0.1 0.0 0.1 8 C py 1.6 0.5 0.1 0.1 0.5 0.1 8 C dz2 2.0 0.0 0.0 0.9 0.0 0.3 8 C dxz 0.0 3.6 3.8 0.1 0.0 1.3 8 C dyz 0.7 0.0 0.3 0.8 0.1 1.1 8 C dx2y2 0.0 0.7 0.4 0.8 0.2 0.2 8 C dxy 0.1 2.3 0.1 2.1 0.4 0.1 9 C s 0.0 0.0 0.0 0.3 0.0 0.3 9 C pz 0.2 0.4 0.4 0.3 0.1 0.2 9 C px 0.0 0.9 0.0 0.5 0.0 0.1 9 C py 0.8 0.1 0.2 0.7 0.7 0.1 9 C dz2 0.0 0.1 0.2 0.4 0.1 0.0 9 C dxz 0.0 1.3 4.2 0.2 2.2 4.5 9 C dyz 0.5 0.3 0.0 1.5 0.1 1.9 9 C dx2y2 0.0 1.7 0.2 0.3 0.0 0.5 9 C dxy 1.4 2.6 0.1 0.1 0.1 0.1 10 C s 0.0 0.3 0.7 0.3 0.1 0.1 10 C pz 0.2 0.0 0.2 0.5 0.8 0.1 10 C px 1.0 0.8 0.7 0.9 0.4 0.6 10 C py 0.8 0.1 0.3 1.0 2.0 0.2 10 C dz2 1.0 0.6 0.0 2.9 2.5 0.0 10 C dxz 0.1 0.5 0.0 0.0 0.7 0.3 10 C dyz 0.4 1.4 0.0 0.0 0.9 0.1 10 C dx2y2 1.0 0.5 6.9 0.2 8.4 0.1 10 C dxy 4.7 2.7 1.2 0.0 0.5 0.4 11 C s 0.1 0.0 0.1 0.0 0.1 0.0 11 C pz 0.1 0.2 0.1 0.0 0.0 0.0 11 C px 0.0 0.0 0.2 0.0 0.1 0.0 11 C py 0.0 0.1 0.3 0.3 2.8 0.2 11 C dz2 0.2 0.0 0.2 0.7 2.6 0.0 11 C dxz 0.0 0.0 0.0 0.1 0.1 0.0 11 C dyz 0.0 0.0 0.0 0.4 1.4 0.1 11 C dx2y2 0.1 0.6 0.1 0.5 3.0 0.2 11 C dxy 0.1 0.0 1.0 0.1 2.9 0.2 12 C s 0.6 0.1 0.5 0.3 0.3 0.1 12 C pz 0.0 0.0 0.1 0.3 0.1 0.1 12 C px 0.1 0.0 0.2 0.0 0.0 0.0 12 C py 0.6 0.3 0.4 0.1 0.0 0.0 12 C dz2 0.0 0.7 0.0 0.3 0.1 0.0 12 C dxz 0.1 1.1 0.4 0.6 2.5 0.2 12 C dyz 0.0 0.1 0.5 0.6 3.6 0.2 12 C dx2y2 0.1 0.0 0.2 0.0 0.0 0.1 12 C dxy 0.9 0.0 0.2 0.0 0.4 0.2 13 O s 0.5 0.0 2.3 0.5 0.0 0.0 13 O pz 0.0 0.0 0.1 0.0 0.1 0.0 13 O px 0.0 0.1 0.0 0.0 0.1 0.0 13 O dz2 0.4 0.0 0.7 0.1 0.2 0.0 13 O dxz 0.0 0.1 0.0 0.1 0.8 0.0 13 O dyz 0.0 0.0 0.1 0.1 0.1 0.0 13 O dx2y2 0.0 0.0 0.0 0.3 0.3 0.0 13 O dxy 0.0 0.2 0.0 0.0 0.1 0.0 14 O s 0.2 0.1 0.2 0.0 0.5 0.4 14 O px 0.4 0.2 0.0 0.0 0.1 0.0 14 O py 0.4 0.2 0.0 0.3 0.1 0.1 14 O dz2 0.1 0.0 0.0 0.0 0.1 0.0 14 O dxz 0.1 0.0 0.0 0.0 0.0 0.0 14 O dyz 0.7 0.2 0.0 0.3 0.0 0.1 14 O dxy 0.1 0.0 0.1 0.2 0.3 0.1 15 H pz 0.0 0.2 0.0 0.0 0.0 0.1 15 H px 0.3 0.0 0.3 1.8 0.5 0.0 15 H py 0.0 0.2 0.1 0.1 0.3 0.1 16 H s 0.0 0.0 0.0 0.0 0.1 0.1 16 H px 0.1 1.1 0.0 0.1 0.0 0.0 16 H py 0.0 0.1 0.0 0.1 0.2 0.3 17 H s 0.0 0.0 0.0 0.1 0.0 0.1 17 H pz 0.1 0.4 0.0 0.0 0.2 0.2 17 H px 1.5 0.0 0.2 0.8 0.7 0.0 17 H py 0.0 0.0 0.0 0.0 0.2 0.1 18 H pz 0.1 0.0 0.0 0.2 0.0 0.0 18 H px 0.0 0.2 0.2 0.0 0.0 0.1 18 H py 0.1 0.0 0.1 0.3 0.0 0.4 19 H pz 0.0 0.1 0.3 1.5 1.9 3.5 19 H px 0.0 0.2 0.0 0.0 0.1 0.0 19 H py 0.0 0.3 0.3 0.0 0.1 0.1 20 H pz 0.5 0.2 0.2 0.0 0.0 0.4 20 H px 1.2 0.6 0.0 0.1 0.1 0.1 20 H py 0.0 0.0 0.0 0.1 0.0 0.3 21 H pz 0.2 1.4 0.0 0.2 0.5 0.3 21 H px 0.1 0.0 0.1 0.1 0.1 0.0 21 H py 0.4 0.8 0.0 0.0 0.2 0.4 22 H s 0.0 0.0 0.1 0.2 0.0 0.0 22 H pz 0.0 0.1 0.1 0.0 0.2 0.2 22 H px 0.1 0.1 0.7 0.4 0.0 0.0 22 H py 0.8 2.4 0.3 0.7 0.0 0.2 23 H s 0.1 0.0 0.1 0.1 0.1 0.0 23 H pz 0.2 0.3 0.6 0.3 0.2 0.1 23 H px 0.9 0.1 0.5 0.7 0.4 0.6 23 H py 0.1 1.5 0.0 2.7 0.7 0.9 24 H s 0.0 0.1 0.3 0.1 0.0 0.0 24 H pz 0.1 1.8 4.3 0.7 0.0 0.6 24 H px 0.9 2.6 0.0 0.0 0.0 0.1 24 H py 4.9 0.7 0.3 0.1 0.2 1.1 25 H s 0.0 0.0 0.4 0.2 0.2 0.3 25 H pz 3.5 0.6 2.2 2.4 0.1 0.9 25 H px 1.0 1.4 0.4 0.1 0.4 0.0 25 H py 2.6 0.3 2.2 0.0 0.7 0.9 26 H s 0.1 0.1 0.3 0.0 0.0 0.0 26 H pz 0.2 2.1 2.9 0.2 0.5 1.0 26 H px 0.3 1.1 0.0 0.2 0.0 0.0 26 H py 4.9 2.3 0.1 0.2 1.3 0.1 27 H s 0.0 0.1 0.2 0.0 0.2 0.5 27 H pz 1.8 2.8 1.8 1.9 0.1 2.4 27 H px 0.0 1.0 0.3 0.1 0.2 0.3 27 H py 2.6 0.1 0.8 2.2 2.4 0.2 28 H s 0.1 0.0 0.1 0.1 0.0 0.0 28 H pz 1.1 0.0 1.4 0.0 0.1 0.1 28 H px 2.3 0.4 0.0 0.7 0.1 0.5 28 H py 1.2 0.0 0.4 0.3 0.3 0.5 29 H s 0.0 0.0 0.0 0.0 0.2 0.0 29 H pz 0.2 0.3 0.4 0.0 0.3 0.1 29 H px 0.8 0.2 0.0 0.1 0.0 0.0 29 H py 0.1 0.6 0.1 0.8 4.1 0.1 30 H pz 0.1 0.6 0.1 0.2 0.1 0.2 30 H px 0.0 0.1 0.0 0.1 0.1 0.0 30 H py 5.3 0.9 0.4 0.2 1.9 2.1 31 H pz 0.3 0.3 0.2 0.0 0.0 0.0 31 H px 0.0 0.4 0.1 0.2 0.0 0.0 31 H py 1.5 0.9 1.1 0.9 2.6 0.0 32 H pz 1.3 0.3 0.0 1.0 0.0 0.1 32 H px 0.6 0.0 0.0 0.0 0.4 0.1 32 H py 1.9 0.7 0.2 3.3 1.1 0.1 198 199 200 201 202 203 1.73223 1.74668 1.75187 1.77020 1.77474 1.78107 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.1 0.0 0.0 0.1 0.0 0 C pz 0.0 0.0 0.0 0.2 2.5 1.6 0 C px 2.5 2.1 0.3 0.1 0.1 0.0 0 C py 0.0 0.0 0.0 0.2 0.4 0.8 0 C dz2 0.5 1.1 0.1 0.0 0.0 0.0 0 C dxz 0.5 1.0 0.4 0.0 0.1 0.1 0 C dyz 0.0 0.0 0.0 0.4 3.8 2.5 0 C dx2y2 4.0 4.3 0.9 0.2 0.2 0.1 0 C dxy 0.0 0.5 0.4 0.3 0.1 0.3 1 C s 0.0 0.1 0.0 0.0 0.2 0.2 1 C pz 0.1 0.6 0.2 0.0 0.6 0.4 1 C px 1.3 1.8 0.7 0.2 0.1 0.1 1 C py 1.3 0.2 0.5 0.9 0.9 0.1 1 C dz2 0.1 1.3 0.3 0.1 0.1 0.0 1 C dxz 0.1 0.0 0.3 0.0 0.0 0.1 1 C dyz 0.0 0.0 0.0 0.1 0.3 0.0 1 C dx2y2 5.0 5.5 1.6 0.5 0.4 0.1 1 C dxy 0.0 0.8 0.5 0.5 0.1 0.0 2 C pz 0.5 0.3 0.3 0.2 0.6 0.1 2 C px 0.0 0.2 0.3 0.2 0.2 0.6 2 C py 0.0 0.1 0.6 0.1 0.2 1.0 2 C dz2 0.5 0.3 0.0 0.0 0.1 0.7 2 C dxz 0.0 1.0 1.9 0.0 0.1 0.1 2 C dyz 0.0 0.2 0.0 0.0 0.5 0.2 2 C dx2y2 0.1 0.1 0.4 0.1 0.0 0.1 2 C dxy 0.6 0.1 0.5 0.6 0.8 1.2 3 C s 0.0 0.3 0.2 0.0 0.2 0.1 3 C pz 0.2 0.0 0.0 0.0 0.8 0.3 3 C px 0.2 0.4 0.2 0.3 0.2 0.2 3 C py 2.3 0.7 0.2 0.3 0.1 0.1 3 C dz2 0.5 1.7 0.2 0.0 0.0 0.2 3 C dxz 0.1 0.2 0.1 0.2 0.4 0.0 3 C dyz 0.6 0.1 0.0 0.3 0.1 0.1 3 C dx2y2 2.8 0.0 0.0 1.7 1.8 1.2 3 C dxy 0.6 1.1 0.9 0.1 0.4 0.0 4 C s 0.4 0.1 0.9 0.2 0.8 0.4 4 C pz 0.6 0.3 0.1 0.2 0.1 0.0 4 C px 0.0 0.4 0.2 0.1 0.3 0.1 4 C py 1.2 0.0 0.1 0.0 0.0 0.0 4 C dz2 1.3 5.0 0.2 3.3 2.1 0.4 4 C dxz 0.0 0.1 0.0 0.6 0.3 0.0 4 C dyz 0.5 0.6 0.9 2.2 0.0 0.5 4 C dx2y2 1.4 0.5 1.9 0.2 5.3 3.2 4 C dxy 0.0 0.1 0.2 0.2 0.6 0.1 5 C s 0.0 0.2 1.7 0.4 0.2 0.2 5 C pz 0.6 0.5 0.1 0.0 0.3 0.3 5 C px 0.1 0.0 0.4 1.0 0.4 0.7 5 C py 0.6 0.1 0.0 0.2 0.6 0.3 5 C dz2 0.5 0.4 0.1 3.7 0.3 1.0 5 C dxz 0.0 0.7 0.6 0.9 0.3 0.3 5 C dyz 0.7 0.0 5.9 2.1 2.2 0.8 5 C dx2y2 0.0 0.6 6.4 0.2 0.3 1.0 5 C dxy 0.1 1.0 0.1 2.2 0.4 0.4 6 C s 0.0 0.4 1.2 0.1 0.3 0.0 6 C pz 0.1 0.0 0.0 0.2 0.1 0.2 6 C px 0.0 0.1 0.5 1.4 0.0 1.4 6 C py 0.2 0.2 0.0 0.2 0.6 0.7 6 C dz2 1.4 0.3 0.1 1.0 0.3 1.5 6 C dxz 0.0 0.0 0.4 2.2 0.0 0.3 6 C dyz 0.1 3.0 2.5 1.5 0.0 0.0 6 C dx2y2 0.2 2.2 5.1 0.3 0.3 0.7 6 C dxy 2.5 0.0 0.3 0.0 0.9 0.6 7 C s 0.6 2.5 0.2 0.1 0.0 0.2 7 C pz 0.0 0.2 0.0 0.1 0.1 0.2 7 C px 0.3 0.8 0.0 0.0 0.0 0.1 7 C py 0.1 0.1 0.0 0.1 0.0 0.0 7 C dz2 1.8 0.6 1.2 2.5 0.6 0.4 7 C dxz 0.2 0.0 0.0 0.1 0.9 0.2 7 C dyz 0.3 3.1 1.8 0.9 3.4 1.3 7 C dx2y2 0.6 3.8 0.0 0.1 0.1 0.9 7 C dxy 1.5 0.6 0.8 0.2 0.0 0.2 8 C s 0.0 0.4 0.7 0.5 0.0 0.4 8 C pz 0.0 0.1 0.0 0.2 0.1 0.0 8 C px 0.1 0.4 1.1 0.1 0.4 0.0 8 C py 0.1 0.0 0.1 0.6 0.3 0.2 8 C dz2 0.5 0.0 0.5 2.0 0.3 0.2 8 C dxz 0.0 0.0 1.4 0.7 1.6 1.3 8 C dyz 0.0 0.6 0.3 2.5 0.0 2.4 8 C dx2y2 0.1 1.5 5.4 0.3 0.0 0.6 8 C dxy 1.0 0.3 0.1 3.8 0.4 0.2 9 C s 0.1 0.3 0.5 0.3 0.2 0.1 9 C pz 0.0 0.5 0.2 0.1 0.5 0.1 9 C px 0.0 0.0 1.6 0.2 0.1 0.1 9 C py 0.1 0.1 0.3 0.8 0.1 0.3 9 C dz2 1.9 0.1 0.5 0.2 0.2 0.1 9 C dxz 0.1 1.1 0.2 2.4 0.0 0.2 9 C dyz 0.0 0.1 0.4 1.1 0.6 0.2 9 C dx2y2 1.3 1.4 5.2 0.1 0.0 0.4 9 C dxy 2.4 0.9 0.2 0.0 0.4 0.2 10 C s 0.0 0.5 0.2 0.0 0.2 0.2 10 C pz 0.2 0.3 0.0 0.3 0.2 0.0 10 C px 0.2 1.6 0.1 0.0 0.2 0.0 10 C py 0.2 0.0 0.1 0.3 0.3 0.6 10 C dz2 2.6 3.3 0.0 0.6 0.7 0.5 10 C dxz 0.5 0.8 0.0 1.0 0.6 0.2 10 C dyz 0.9 0.2 0.0 1.2 0.1 0.2 10 C dx2y2 0.9 2.8 0.5 0.2 0.4 0.5 10 C dxy 1.1 0.0 0.4 0.0 0.0 0.9 11 C pz 0.0 0.1 0.0 0.0 0.2 0.4 11 C px 0.0 0.1 0.0 0.1 0.1 0.2 11 C py 0.3 0.1 0.0 0.4 0.5 0.6 11 C dz2 0.1 0.0 0.0 0.6 1.3 0.3 11 C dxz 0.0 0.2 0.1 0.0 0.2 0.2 11 C dyz 0.6 0.3 0.1 0.5 0.1 0.1 11 C dx2y2 0.6 0.0 0.4 0.1 0.0 1.2 11 C dxy 0.1 0.5 0.4 0.0 0.2 0.4 12 C s 0.5 0.7 0.0 0.2 0.1 0.1 12 C pz 0.3 0.1 0.1 0.5 0.4 0.1 12 C px 0.1 0.1 0.0 0.1 0.2 0.2 12 C py 0.1 0.0 0.0 0.2 0.1 0.2 12 C dz2 0.9 0.1 1.0 0.9 0.1 0.1 12 C dxz 0.8 2.2 0.7 0.4 2.0 0.4 12 C dyz 1.7 0.6 0.0 1.5 0.4 0.2 12 C dx2y2 0.5 0.5 0.0 0.0 0.5 0.2 12 C dxy 0.0 0.0 0.0 0.0 0.1 0.1 13 O s 0.0 0.3 0.2 0.0 0.0 0.0 13 O pz 0.0 0.0 0.0 0.1 0.1 0.0 13 O px 0.1 0.2 0.1 0.1 0.1 0.1 13 O dxz 0.0 0.0 0.1 0.0 0.3 0.2 13 O dyz 0.0 0.1 0.0 0.0 0.0 0.0 13 O dx2y2 0.2 0.2 0.0 0.1 0.0 0.0 13 O dxy 0.0 0.0 0.2 0.0 0.1 0.0 14 O s 0.4 0.4 0.4 0.0 0.1 0.0 14 O py 0.1 0.0 0.1 0.1 0.1 0.1 14 O dyz 0.1 0.0 0.1 0.1 0.2 0.2 14 O dxy 0.2 0.2 0.0 0.0 0.0 0.0 15 H s 0.1 0.2 0.0 0.0 0.6 0.6 15 H pz 0.0 0.1 0.0 0.4 4.6 4.2 15 H px 1.8 3.1 1.1 0.7 0.0 0.2 15 H py 0.2 0.0 0.0 0.1 0.8 1.6 16 H s 0.0 0.0 0.0 0.0 0.5 0.2 16 H pz 0.0 0.0 0.1 0.6 4.4 2.7 16 H px 1.7 2.2 0.1 0.0 0.9 0.4 16 H py 0.1 0.0 0.2 0.1 0.2 0.9 17 H s 0.1 0.0 0.0 0.0 0.0 0.1 17 H pz 0.0 0.1 0.0 0.4 3.9 2.3 17 H px 6.7 0.6 0.0 0.1 0.0 0.6 17 H py 0.0 0.1 0.1 0.0 0.2 2.1 18 H s 0.0 0.0 0.0 0.1 0.5 0.1 18 H pz 0.3 0.0 0.0 0.0 0.1 0.0 18 H px 0.3 0.0 0.0 0.6 0.2 0.1 18 H py 0.1 0.1 0.3 0.1 0.9 0.9 19 H s 0.0 0.0 0.2 0.1 0.3 0.4 19 H pz 0.8 1.2 0.3 0.1 0.6 0.0 19 H px 0.1 0.0 0.3 0.7 0.7 2.4 19 H py 0.6 0.3 1.9 0.0 0.2 3.1 20 H s 0.0 0.0 0.3 0.0 0.0 0.2 20 H pz 0.5 0.0 0.6 0.2 0.2 0.6 20 H px 0.0 0.0 0.4 0.3 0.6 0.5 20 H py 0.0 0.1 0.7 0.1 0.4 1.9 21 H s 0.1 0.0 0.1 0.0 0.1 0.2 21 H pz 0.6 0.1 0.2 1.1 1.8 0.3 21 H px 0.1 0.1 0.1 0.3 0.3 1.2 21 H py 0.3 0.3 1.3 0.1 0.2 1.5 22 H s 0.0 0.1 0.0 0.0 0.1 0.0 22 H pz 0.0 0.4 0.0 0.0 0.5 0.6 22 H px 0.1 0.5 1.6 0.1 0.8 0.8 22 H py 0.6 0.1 0.2 0.0 1.2 0.8 23 H s 0.0 0.1 0.1 0.0 0.1 0.1 23 H pz 1.3 0.0 0.2 0.1 0.7 1.5 23 H px 0.0 0.1 0.4 0.0 0.5 0.1 23 H py 4.3 1.6 0.1 0.2 1.7 0.0 24 H s 0.1 0.2 0.4 0.8 0.1 0.2 24 H pz 1.8 0.7 3.1 2.2 0.3 0.2 24 H px 0.1 0.9 0.0 4.3 1.8 2.5 24 H py 3.2 0.0 0.1 0.0 3.0 1.1 25 H s 0.2 0.1 0.0 0.3 0.0 0.0 25 H pz 0.9 0.7 1.0 0.0 0.6 0.0 25 H px 0.6 0.3 0.3 4.1 0.1 2.3 25 H py 0.6 0.7 0.7 0.8 2.1 2.0 26 H s 0.0 0.0 0.2 0.8 0.0 0.4 26 H pz 0.0 0.5 0.2 5.2 0.0 0.5 26 H px 0.0 0.3 2.2 1.2 0.6 0.0 26 H py 0.1 0.0 0.3 0.5 1.1 2.2 27 H s 0.3 0.2 0.0 0.3 0.0 0.0 27 H pz 0.1 1.1 0.3 0.3 0.7 1.4 27 H px 0.8 0.0 4.2 0.2 1.3 0.0 27 H py 1.3 0.1 1.7 4.6 0.3 0.4 28 H pz 0.0 0.0 0.0 1.1 0.0 0.7 28 H px 0.1 1.7 0.5 0.0 0.0 0.0 28 H py 0.1 0.3 1.5 0.1 0.2 0.2 29 H s 0.0 0.0 0.0 0.1 0.2 0.0 29 H pz 0.0 0.1 0.0 0.2 0.5 0.4 29 H px 0.1 0.1 0.0 0.3 0.2 0.9 29 H py 0.5 0.1 0.5 0.5 0.6 1.8 30 H pz 0.0 0.0 0.0 0.2 0.9 0.6 30 H px 0.1 0.0 0.2 0.1 0.2 0.4 30 H py 2.4 0.1 0.1 1.0 0.3 0.0 31 H pz 0.0 0.0 0.1 0.1 0.2 0.8 31 H px 0.0 0.1 0.1 0.4 0.2 0.1 31 H py 0.1 0.0 0.1 0.1 0.8 0.1 32 H pz 0.0 0.1 0.2 0.0 0.1 0.1 32 H py 0.0 0.2 0.3 0.0 0.3 0.3 204 205 206 207 208 209 1.79534 1.80072 1.80492 1.81339 1.81699 1.82053 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.1 0.0 0 C pz 0.6 0.0 0.1 0.1 4.7 0.6 0 C px 0.1 0.1 0.4 0.0 0.1 0.1 0 C py 1.0 0.1 4.3 2.3 0.1 0.0 0 C dz2 0.0 0.0 3.8 1.4 1.7 0.1 0 C dxz 0.2 0.1 0.4 0.0 0.2 0.0 0 C dyz 1.1 0.0 0.8 0.2 2.2 0.6 0 C dx2y2 1.0 0.4 0.0 1.0 0.1 0.4 0 C dxy 0.0 0.4 0.0 0.0 0.3 0.0 1 C s 0.0 0.0 0.2 0.0 0.3 0.2 1 C pz 0.1 0.1 0.5 0.1 0.3 0.3 1 C px 0.2 0.2 0.2 0.1 0.7 0.0 1 C py 0.1 0.2 1.0 0.1 0.1 0.2 1 C dyz 0.0 0.5 0.4 0.0 0.0 1.7 1 C dx2y2 0.8 0.5 0.2 0.3 1.5 0.0 1 C dxy 0.0 0.2 0.0 0.2 0.5 0.0 2 C s 0.0 0.0 0.1 0.0 0.2 0.1 2 C pz 0.0 0.0 0.5 0.0 2.5 0.0 2 C px 0.0 0.0 1.9 0.5 3.1 1.1 2 C py 0.0 1.0 0.1 0.2 0.8 1.9 2 C dz2 0.0 0.4 0.6 0.3 0.0 1.4 2 C dxz 0.2 0.0 0.6 0.0 0.1 0.0 2 C dyz 0.0 0.0 0.1 0.0 3.1 0.1 2 C dx2y2 0.1 0.4 1.1 0.3 1.4 0.1 2 C dxy 0.0 0.9 0.1 0.5 3.3 1.2 3 C s 0.1 0.1 0.3 0.1 0.1 0.0 3 C pz 0.0 0.2 0.0 0.2 0.3 0.0 3 C px 0.1 0.1 0.1 0.0 0.1 0.2 3 C py 0.1 0.2 0.8 0.0 0.0 0.1 3 C dz2 0.7 1.3 0.5 0.1 0.0 0.7 3 C dxz 0.0 0.5 1.3 1.0 0.1 0.0 3 C dyz 0.0 0.0 0.1 0.3 0.0 0.0 3 C dx2y2 0.3 0.0 0.0 0.4 0.0 0.5 3 C dxy 0.3 0.6 0.0 0.0 0.1 0.0 4 C s 0.8 0.4 0.3 0.3 0.0 0.1 4 C pz 0.1 0.1 0.4 0.3 0.1 0.0 4 C px 0.3 0.0 0.0 0.1 0.2 0.0 4 C dz2 0.3 0.0 0.0 0.0 0.2 0.0 4 C dxz 0.0 1.0 0.3 0.4 0.5 0.1 4 C dyz 4.0 0.3 0.7 0.3 0.0 1.3 4 C dx2y2 0.8 0.8 0.3 0.2 0.0 0.0 4 C dxy 0.1 0.2 0.7 0.4 0.4 0.1 5 C s 0.0 0.0 0.1 0.2 0.1 0.1 5 C pz 0.0 0.3 0.0 0.0 0.2 0.1 5 C px 0.2 0.5 0.2 0.0 0.0 0.3 5 C py 0.5 0.1 0.2 0.0 0.0 0.1 5 C dz2 0.2 0.4 0.3 0.1 0.0 0.0 5 C dxz 1.1 0.0 0.0 0.1 0.0 0.1 5 C dyz 0.1 0.0 0.2 0.0 0.6 0.2 5 C dx2y2 0.1 0.4 0.0 0.1 0.1 0.4 5 C dxy 0.0 0.1 0.0 0.0 0.1 0.0 6 C s 0.1 0.3 0.0 0.0 0.1 0.5 6 C pz 0.3 0.5 0.0 0.0 0.3 0.3 6 C px 0.0 0.0 0.1 0.1 0.0 0.1 6 C py 0.0 0.0 0.1 0.0 0.1 0.1 6 C dz2 0.0 0.0 0.0 0.0 0.0 0.3 6 C dxz 0.2 0.4 0.0 0.0 0.1 0.5 6 C dyz 0.5 0.3 0.4 0.1 0.2 0.3 6 C dx2y2 0.1 0.5 0.0 0.0 0.1 0.0 6 C dxy 1.9 1.3 0.1 0.0 0.0 0.2 7 C s 0.3 1.0 0.0 0.2 0.1 0.1 7 C pz 0.1 0.1 0.2 0.1 0.4 1.4 7 C px 0.0 0.1 0.1 0.3 0.0 0.2 7 C dz2 1.7 0.5 0.1 0.0 0.1 0.1 7 C dxz 0.1 0.1 0.9 0.3 0.8 2.2 7 C dyz 0.2 1.3 0.0 0.1 0.0 0.1 7 C dx2y2 2.4 0.2 0.1 0.8 0.0 0.7 7 C dxy 0.1 0.1 0.9 0.1 0.6 0.9 8 C s 0.1 0.4 0.3 0.3 0.4 0.5 8 C pz 0.1 0.2 0.2 0.0 0.0 0.2 8 C px 0.6 0.8 0.2 0.0 0.0 0.5 8 C py 0.3 0.0 0.1 0.1 0.0 0.5 8 C dz2 0.5 0.3 0.0 0.0 0.0 0.9 8 C dxz 0.1 0.2 0.0 0.0 0.0 0.0 8 C dyz 1.1 0.0 0.0 0.1 0.5 2.0 8 C dx2y2 0.3 0.0 0.0 0.6 0.5 0.3 8 C dxy 0.0 0.2 0.0 0.3 0.2 0.0 9 C s 0.5 0.0 0.3 0.0 0.1 0.2 9 C pz 0.0 0.0 0.4 0.3 0.0 0.0 9 C px 0.2 0.6 0.4 0.6 0.1 0.1 9 C py 0.3 0.0 0.0 0.1 0.0 0.4 9 C dz2 0.7 1.1 0.1 0.6 0.0 0.3 9 C dxz 0.0 0.0 0.0 0.2 0.1 0.0 9 C dyz 0.8 1.4 0.5 0.4 0.0 0.2 9 C dx2y2 0.3 0.0 0.1 0.2 0.7 0.1 9 C dxy 0.5 0.1 0.1 0.2 0.0 0.6 10 C s 0.3 0.3 0.0 0.1 0.1 0.3 10 C pz 2.1 0.4 0.2 1.5 0.1 0.4 10 C px 0.1 0.9 0.0 0.2 0.1 0.1 10 C py 0.4 0.2 0.0 0.3 0.0 0.7 10 C dz2 0.7 0.5 0.0 0.2 0.0 0.1 10 C dxz 0.4 0.7 0.4 0.4 1.4 3.6 10 C dyz 0.2 0.1 0.1 0.0 0.0 0.2 10 C dx2y2 0.0 1.0 0.2 0.3 0.0 0.0 10 C dxy 1.1 0.7 0.4 0.1 0.4 1.7 11 C pz 3.8 0.6 0.1 2.8 0.4 2.4 11 C px 0.8 5.3 0.7 3.3 0.0 0.1 11 C py 0.0 0.1 0.0 0.2 0.2 1.2 11 C dz2 0.5 3.0 0.0 1.0 0.0 0.7 11 C dxz 3.0 0.1 0.1 3.6 0.5 3.1 11 C dyz 0.0 0.0 0.0 0.0 0.3 0.6 11 C dx2y2 2.8 2.2 0.1 0.1 0.2 1.3 11 C dxy 0.0 1.3 0.8 0.7 0.0 0.0 12 C s 0.5 0.4 0.0 0.5 0.0 0.2 12 C pz 0.1 0.1 0.0 0.3 0.0 0.0 12 C px 0.1 0.0 0.1 0.3 0.0 0.0 12 C py 0.1 0.0 0.0 0.1 0.0 0.4 12 C dz2 2.1 0.1 0.7 0.9 0.0 0.0 12 C dxz 0.0 1.0 0.7 2.5 0.6 0.3 12 C dyz 1.5 0.0 0.1 0.2 0.1 0.8 12 C dx2y2 0.5 0.5 0.7 0.6 0.1 0.2 12 C dxy 0.3 0.7 0.3 3.5 0.4 0.2 13 O s 0.4 1.6 0.0 0.1 0.0 0.8 13 O py 0.1 0.0 0.0 0.1 0.0 0.1 13 O dz2 0.2 0.1 0.0 0.0 0.1 0.7 13 O dxz 0.0 0.1 0.1 0.0 0.0 0.1 13 O dyz 0.1 0.1 0.0 0.0 0.0 0.0 13 O dx2y2 0.2 0.1 0.0 0.0 0.0 0.0 13 O dxy 0.1 0.0 0.1 0.1 0.1 0.1 14 O s 0.2 0.1 0.1 1.1 0.0 0.3 14 O pz 0.0 0.0 0.0 0.0 0.0 0.2 14 O py 0.2 0.0 0.0 0.2 0.0 0.0 14 O dxz 0.0 0.0 0.0 0.3 0.0 0.0 14 O dx2y2 0.1 0.1 0.0 0.4 0.0 0.0 14 O dxy 0.2 0.0 0.1 0.5 0.0 0.0 15 H s 0.2 0.0 0.4 0.1 0.5 0.1 15 H pz 1.0 0.2 0.3 0.1 5.7 0.3 15 H px 1.1 0.7 0.5 0.2 0.2 0.3 15 H py 1.2 0.0 7.0 3.3 0.0 0.0 16 H s 0.0 0.0 0.3 0.2 0.7 0.1 16 H pz 0.9 0.0 0.3 0.2 6.7 0.7 16 H px 0.0 0.2 0.0 0.0 1.9 0.2 16 H py 1.5 0.1 6.6 3.2 0.4 0.2 17 H s 0.2 0.0 0.6 0.4 0.1 0.0 17 H pz 0.7 0.0 1.3 0.2 5.9 0.3 17 H px 0.1 0.0 3.1 0.4 0.1 0.0 17 H py 1.9 0.0 5.8 4.4 0.0 0.1 18 H s 0.0 0.0 0.1 0.0 0.1 0.1 18 H pz 0.0 0.0 0.5 0.2 0.3 0.0 18 H px 0.1 0.4 0.2 0.1 0.0 0.2 18 H py 0.1 0.3 1.9 0.1 0.0 2.5 19 H s 0.0 0.1 0.0 0.1 1.6 0.5 19 H pz 0.0 0.0 1.8 0.0 3.5 0.0 19 H px 0.2 0.0 3.8 0.7 3.4 1.8 19 H py 0.1 2.1 0.0 0.6 1.7 4.4 20 H s 0.0 0.3 0.1 0.0 0.0 0.2 20 H pz 0.0 0.4 1.5 0.0 4.0 0.4 20 H px 0.5 0.5 5.6 0.6 1.4 1.0 20 H py 0.0 2.4 0.0 0.5 1.1 3.3 21 H s 0.0 0.0 0.5 0.1 0.4 0.1 21 H pz 0.0 0.1 0.0 0.1 6.2 0.4 21 H px 0.3 0.2 3.0 0.7 3.0 1.9 21 H py 0.1 2.9 1.0 0.2 0.4 1.5 22 H s 0.0 0.2 0.1 0.1 0.0 0.0 22 H pz 0.2 1.8 0.1 0.7 0.1 0.1 22 H px 0.5 0.3 0.0 0.3 0.1 0.1 22 H py 0.1 0.0 2.9 0.0 0.7 0.2 23 H pz 0.0 0.5 0.0 0.5 0.3 0.0 23 H px 0.3 0.9 0.4 0.1 0.0 0.2 23 H py 0.1 0.1 0.4 0.3 0.0 0.0 24 H pz 0.0 0.2 0.0 0.1 0.0 0.1 24 H px 0.7 1.2 1.0 0.0 0.3 1.3 24 H py 2.0 0.6 0.4 0.0 0.4 0.3 25 H s 0.0 0.1 0.0 0.0 0.0 0.0 25 H pz 1.0 0.6 0.2 0.1 0.6 0.4 25 H px 0.3 0.1 0.2 0.5 0.5 1.0 25 H py 0.1 0.1 0.8 0.0 0.3 0.1 26 H s 0.2 0.0 0.0 0.0 0.0 0.2 26 H pz 0.2 0.3 0.4 0.0 0.1 0.0 26 H px 0.8 1.1 0.2 0.3 0.0 1.5 26 H py 2.3 0.0 0.4 0.1 0.5 3.6 27 H s 0.1 0.2 0.0 0.0 0.0 0.0 27 H pz 0.1 0.0 0.6 0.4 0.3 0.1 27 H px 2.1 2.3 2.1 1.5 0.0 0.3 27 H py 0.3 0.2 0.0 0.1 0.0 0.4 28 H s 0.1 0.0 0.0 0.0 0.1 0.5 28 H pz 0.5 1.1 0.3 1.4 0.0 0.2 28 H px 0.3 0.1 0.0 0.0 0.0 0.2 28 H py 0.3 0.3 1.5 2.0 0.4 1.8 29 H s 1.0 0.6 0.0 0.1 0.1 0.7 29 H pz 4.0 1.5 0.0 2.0 0.6 3.7 29 H px 2.5 7.1 1.2 5.6 0.2 0.0 29 H py 0.0 0.4 0.3 0.1 0.1 0.4 30 H s 0.3 1.1 0.1 0.6 0.0 0.0 30 H pz 6.0 1.0 0.3 4.4 0.2 1.9 30 H px 2.7 6.8 0.2 3.5 0.0 0.1 30 H py 0.3 1.6 1.2 1.1 1.3 3.9 31 H s 0.2 0.1 0.0 0.8 0.1 0.2 31 H pz 3.3 1.1 0.0 2.7 0.7 3.6 31 H px 0.5 5.9 1.5 6.3 0.0 0.0 31 H py 0.6 0.6 0.4 0.5 0.0 1.0 32 H pz 0.4 0.2 0.0 0.2 0.0 0.0 32 H px 0.1 0.0 0.0 0.1 0.0 0.0 32 H py 1.2 0.4 0.0 0.5 0.2 0.5 210 211 212 213 214 215 1.82792 1.83747 1.84175 1.85109 1.85907 1.87661 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.0 0.7 0.2 0.8 0.8 0.5 0 C px 0.1 0.2 0.7 0.0 0.7 0.1 0 C py 1.7 0.2 0.1 0.5 0.8 0.6 0 C dz2 1.0 0.1 0.3 2.0 0.0 1.6 0 C dxz 0.0 0.6 0.0 0.5 1.6 3.1 0 C dyz 0.2 1.2 0.3 0.0 0.1 0.0 0 C dx2y2 0.6 0.2 2.8 0.0 3.2 1.0 0 C dxy 0.7 0.1 0.1 0.0 0.0 0.6 1 C s 0.0 0.0 0.8 0.0 0.2 0.5 1 C pz 0.0 0.1 1.5 0.7 2.3 1.8 1 C px 0.2 0.5 1.8 0.2 0.6 0.4 1 C py 0.7 0.1 0.5 0.4 0.3 0.6 1 C dz2 0.2 0.1 0.1 0.0 0.0 0.3 1 C dxz 0.1 1.6 0.8 1.5 1.4 0.3 1 C dyz 0.0 3.9 2.3 0.7 1.9 0.7 1 C dx2y2 0.0 0.0 0.8 0.0 0.0 0.1 1 C dxy 1.4 0.3 0.1 0.0 1.3 0.0 2 C s 0.0 0.0 0.1 0.0 0.2 0.8 2 C pz 0.0 0.1 0.7 0.1 0.4 1.3 2 C px 0.1 2.1 0.1 0.8 1.4 0.4 2 C py 0.1 1.4 0.1 1.1 2.5 0.5 2 C dz2 0.0 0.4 2.7 1.5 1.9 0.2 2 C dxz 0.3 0.0 0.0 0.4 0.5 0.2 2 C dyz 0.1 0.0 0.3 0.4 0.0 0.1 2 C dx2y2 0.0 6.1 0.0 0.4 1.6 0.0 2 C dxy 0.1 0.2 0.2 0.1 1.3 0.0 3 C s 0.3 0.1 0.1 0.0 0.0 0.0 3 C pz 0.8 3.2 0.1 1.2 2.2 0.4 3 C px 0.1 0.5 0.2 0.0 0.2 2.1 3 C py 0.4 0.5 0.7 0.4 0.2 0.1 3 C dz2 0.4 0.0 1.0 1.0 2.5 0.4 3 C dxz 0.0 3.9 0.9 1.6 0.6 0.0 3 C dyz 0.2 0.0 0.0 2.1 0.2 3.1 3 C dx2y2 0.6 0.2 1.0 0.6 0.0 0.3 3 C dxy 0.2 2.7 0.1 0.0 0.0 0.2 4 C s 0.6 0.2 0.2 0.1 0.2 1.4 4 C pz 0.1 1.7 0.4 0.4 0.0 0.2 4 C py 0.1 0.5 0.1 0.0 0.1 0.0 4 C dz2 1.0 0.0 0.5 0.2 0.2 0.0 4 C dxz 0.0 0.6 0.0 0.7 0.7 0.2 4 C dyz 1.4 0.2 0.5 0.0 0.1 0.4 4 C dx2y2 0.0 0.3 0.0 0.0 0.5 1.0 4 C dxy 0.1 0.0 2.2 0.6 0.2 1.3 5 C s 0.2 0.6 0.3 0.2 0.2 0.1 5 C pz 0.6 0.1 0.3 0.1 0.0 0.2 5 C px 1.0 0.2 0.6 0.5 0.5 0.9 5 C py 0.1 0.1 0.1 0.1 0.0 0.2 5 C dz2 0.3 0.1 1.0 0.0 0.1 0.6 5 C dxz 0.6 0.2 0.4 0.5 0.2 0.0 5 C dyz 0.0 0.2 0.1 0.0 0.3 0.0 5 C dx2y2 0.1 0.5 0.3 0.2 0.4 0.2 5 C dxy 1.0 0.0 0.7 2.1 0.1 1.2 6 C s 0.2 0.5 0.1 0.2 0.3 0.6 6 C pz 0.6 0.0 0.0 0.2 0.0 0.1 6 C px 0.2 0.1 0.1 0.3 0.1 0.2 6 C py 0.8 0.1 0.2 0.3 0.1 0.0 6 C dz2 0.0 0.1 0.1 0.4 0.1 0.0 6 C dxz 0.3 0.8 0.1 0.4 0.0 0.1 6 C dyz 0.2 0.3 0.5 0.0 0.4 0.5 6 C dx2y2 0.0 0.3 0.0 0.3 0.3 1.0 6 C dxy 1.4 0.0 0.3 0.3 0.0 0.4 7 C s 0.4 0.0 0.1 0.7 0.2 0.3 7 C pz 0.1 0.2 0.0 0.3 0.0 0.1 7 C px 0.0 0.0 0.3 0.0 0.1 0.1 7 C py 0.2 0.0 0.1 0.0 0.0 0.0 7 C dz2 0.8 0.1 0.0 0.4 0.0 0.2 7 C dxz 0.1 0.3 0.9 0.1 1.1 1.0 7 C dyz 1.3 0.0 0.2 0.1 0.0 0.0 7 C dx2y2 0.0 0.0 0.3 0.9 0.1 0.7 7 C dxy 2.1 0.6 2.1 2.1 0.2 0.0 8 C pz 0.5 0.0 0.1 0.3 0.2 0.1 8 C px 0.6 0.0 0.2 2.3 0.1 0.0 8 C py 0.1 0.1 0.3 0.2 0.1 0.0 8 C dz2 0.0 0.3 0.2 0.9 0.3 0.3 8 C dxz 0.4 0.7 0.0 0.0 0.2 1.1 8 C dyz 0.1 0.0 0.1 0.0 0.2 0.1 8 C dx2y2 0.0 0.0 1.4 0.3 0.7 0.3 8 C dxy 0.2 0.0 0.0 2.4 0.0 0.2 9 C s 0.1 0.4 0.2 1.0 0.0 0.1 9 C pz 0.6 0.0 0.1 0.1 0.0 0.2 9 C px 0.2 0.4 0.1 0.2 0.3 0.1 9 C py 0.2 0.2 0.1 0.1 0.2 0.1 9 C dz2 0.0 0.0 0.6 0.1 0.7 0.0 9 C dxz 0.1 0.3 0.0 0.2 0.2 1.2 9 C dyz 0.3 0.8 0.0 0.2 0.6 0.0 9 C dx2y2 0.0 0.0 0.0 1.3 0.4 0.1 9 C dxy 1.3 0.6 1.0 0.7 0.1 0.1 10 C s 0.3 0.1 0.4 0.1 0.0 0.1 10 C pz 0.7 0.2 0.1 0.1 0.4 1.0 10 C px 0.5 0.1 0.1 0.9 0.1 0.4 10 C py 0.1 0.2 1.7 0.2 0.2 0.2 10 C dz2 0.0 0.0 0.4 0.3 0.3 0.6 10 C dxz 0.6 0.3 0.2 1.0 0.1 1.1 10 C dyz 1.3 0.1 0.1 0.2 0.0 0.6 10 C dx2y2 0.6 0.0 0.4 0.1 0.1 0.2 10 C dxy 0.2 0.0 1.2 0.0 0.3 0.0 11 C pz 0.6 0.1 0.9 0.1 0.1 0.0 11 C px 1.4 0.2 0.6 0.0 0.3 0.1 11 C py 0.3 0.1 0.1 0.0 0.1 0.2 11 C dz2 3.3 0.2 0.0 0.4 0.3 0.6 11 C dxz 0.9 0.1 0.5 0.0 0.0 0.0 11 C dyz 0.0 0.2 0.0 1.5 0.0 0.0 11 C dx2y2 1.1 0.1 1.2 0.0 0.2 0.0 11 C dxy 0.2 0.1 0.0 0.0 0.0 0.1 12 C s 0.5 0.1 0.2 0.2 0.1 0.1 12 C pz 0.4 0.3 1.4 0.1 0.2 0.1 12 C py 0.0 0.0 0.7 0.0 0.2 0.1 12 C dz2 2.0 0.1 0.2 0.2 0.4 1.0 12 C dxz 0.1 0.2 0.0 2.8 0.0 0.2 12 C dyz 0.3 0.0 1.3 0.0 0.0 0.1 12 C dx2y2 0.9 0.0 0.0 0.0 0.0 0.0 12 C dxy 1.1 0.0 0.1 2.3 0.0 0.0 13 O s 0.0 0.9 6.3 0.9 1.0 0.6 13 O pz 0.0 0.0 0.2 0.0 0.0 0.0 13 O py 0.2 0.0 0.1 0.0 0.1 0.1 13 O dz2 0.1 0.0 0.7 0.0 0.0 0.0 13 O dxz 0.3 0.0 0.2 0.0 0.0 0.0 13 O dyz 0.0 0.1 0.3 0.1 0.1 0.2 13 O dx2y2 0.3 0.1 0.0 0.1 0.0 0.2 13 O dxy 0.1 0.0 0.0 0.1 0.0 0.0 14 O s 0.9 0.6 4.5 0.1 0.7 0.2 14 O py 0.1 0.2 0.6 0.1 0.1 0.1 14 O dxz 0.1 0.0 0.1 0.0 0.0 0.0 14 O dyz 0.0 0.1 0.7 0.0 0.1 0.1 14 O dx2y2 0.3 0.1 0.5 0.1 0.2 0.0 14 O dxy 0.0 0.0 0.0 0.1 0.0 0.0 15 H s 0.2 0.2 0.0 0.0 0.0 0.0 15 H pz 0.4 1.4 0.1 1.2 0.3 0.0 15 H px 0.2 0.1 1.1 0.0 0.1 0.3 15 H py 2.3 0.2 0.1 0.1 2.1 0.2 16 H s 0.1 0.2 0.0 0.2 0.1 0.2 16 H pz 0.1 1.9 0.0 2.9 0.0 2.6 16 H px 0.0 0.0 0.3 0.0 1.2 0.4 16 H py 2.5 0.1 0.2 0.5 0.4 0.4 17 H s 0.4 0.0 0.0 0.2 0.2 0.2 17 H pz 0.0 0.6 0.0 0.4 0.3 0.1 17 H px 0.0 1.4 0.0 0.0 1.1 0.3 17 H py 4.6 0.0 0.6 0.7 1.2 3.3 18 H s 0.1 0.2 0.7 0.4 0.6 0.1 18 H pz 0.0 1.2 1.5 1.0 9.1 7.5 18 H px 0.7 1.3 1.1 0.0 1.1 0.0 18 H py 3.3 0.5 1.1 1.4 0.4 2.6 19 H pz 0.1 0.0 0.6 0.0 0.1 4.3 19 H px 0.3 3.3 0.4 0.4 0.5 1.1 19 H py 0.2 1.7 0.4 1.3 2.5 1.0 20 H s 0.0 0.7 0.0 0.2 0.5 0.0 20 H pz 0.0 0.4 0.5 0.7 0.9 1.2 20 H px 0.0 1.6 0.3 1.4 1.3 0.5 20 H py 0.0 4.7 0.3 1.5 1.9 0.1 21 H s 0.0 0.8 0.0 0.1 0.4 0.0 21 H pz 0.0 0.0 0.1 0.3 0.2 1.2 21 H px 0.0 4.1 0.9 0.1 3.5 0.0 21 H py 0.0 0.5 0.1 1.3 1.9 0.7 22 H s 0.1 0.1 0.0 0.1 0.4 0.0 22 H pz 0.1 1.4 0.0 0.1 6.7 1.6 22 H px 0.1 4.1 0.1 3.3 0.1 1.3 22 H py 0.0 5.2 0.4 4.0 0.0 0.0 23 H s 0.1 0.2 0.0 0.2 0.1 0.2 23 H pz 3.0 2.2 0.4 0.1 2.9 0.7 23 H px 0.1 1.3 0.1 1.8 0.6 4.2 23 H py 0.5 2.3 1.3 1.0 0.7 0.1 24 H pz 0.7 0.2 0.0 0.0 0.5 0.2 24 H px 2.2 0.0 1.5 1.7 0.6 3.1 24 H py 0.0 0.2 0.3 0.8 0.0 2.1 25 H s 0.1 0.0 0.1 0.1 0.0 0.0 25 H pz 0.1 1.1 0.0 0.8 0.3 0.1 25 H px 0.3 0.1 0.0 0.1 0.5 0.0 25 H py 3.3 0.0 1.3 2.0 0.8 0.8 26 H pz 1.8 0.7 0.2 0.4 0.1 0.1 26 H px 1.0 0.0 0.4 4.6 0.0 0.0 26 H py 1.1 0.1 1.5 1.7 0.6 0.1 27 H s 0.1 0.1 0.0 0.1 0.1 0.0 27 H pz 0.6 0.0 0.4 0.1 0.0 1.5 27 H px 0.8 0.5 0.0 0.0 0.3 0.0 27 H py 0.8 0.0 0.1 1.7 0.0 0.8 28 H s 0.2 0.0 0.3 0.1 0.0 0.2 28 H pz 1.7 0.2 0.7 0.1 0.9 2.2 28 H px 0.5 0.0 0.4 0.0 0.4 1.6 28 H py 0.2 0.2 3.0 0.0 0.4 0.0 29 H pz 0.5 0.0 1.5 0.0 0.2 0.0 29 H px 1.2 0.3 0.1 0.2 0.0 0.0 29 H py 1.7 0.5 0.8 0.7 0.7 1.2 30 H s 0.6 0.1 0.1 0.0 0.0 0.0 30 H pz 0.7 0.0 0.9 0.1 0.2 0.1 30 H px 4.0 0.2 1.7 0.0 0.7 0.1 30 H py 0.1 0.2 0.1 1.0 0.1 0.1 31 H s 0.4 0.0 0.2 0.0 0.1 0.0 31 H pz 2.4 0.1 1.9 0.1 0.4 0.2 31 H px 1.1 0.2 0.8 0.1 0.3 0.0 31 H py 0.5 0.1 0.9 0.6 0.0 0.0 32 H pz 0.0 0.3 0.8 0.1 0.2 0.2 32 H px 0.0 0.0 0.2 0.0 0.1 0.1 32 H py 0.0 0.7 1.0 0.5 0.3 0.4 216 217 218 219 220 221 1.88090 1.88705 1.90918 1.91009 1.91664 1.94094 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.2 0.0 0.1 0.1 0.9 0 C pz 0.3 0.1 0.1 0.0 0.1 0.2 0 C px 0.2 0.4 0.0 0.0 0.1 2.6 0 C py 0.1 0.5 0.6 0.0 0.4 0.3 0 C dz2 0.9 0.2 0.0 0.3 0.0 0.0 0 C dxz 1.1 0.1 1.1 0.0 0.8 0.2 0 C dyz 0.0 0.0 0.3 0.0 0.3 0.1 0 C dx2y2 0.0 0.1 1.1 0.1 0.8 0.2 0 C dxy 0.0 4.3 4.9 0.1 3.2 1.1 1 C s 0.0 0.0 0.1 0.4 0.3 3.8 1 C pz 2.3 0.1 0.0 0.0 0.1 0.0 1 C px 0.1 0.9 0.8 0.2 1.1 2.8 1 C py 0.4 2.8 0.4 0.1 0.1 0.2 1 C dz2 0.2 0.1 0.0 0.0 0.1 0.5 1 C dxz 1.8 0.0 0.5 0.1 0.2 0.5 1 C dyz 0.8 0.0 0.0 0.3 0.0 0.6 1 C dx2y2 0.0 0.7 0.0 0.0 0.0 2.2 1 C dxy 0.2 1.3 0.8 0.0 0.3 0.0 2 C s 0.4 0.1 0.0 0.0 0.1 0.1 2 C pz 0.5 0.2 0.0 0.1 0.0 0.2 2 C px 0.4 0.6 0.0 0.3 0.0 0.5 2 C py 0.5 0.4 0.1 0.2 0.0 0.1 2 C dz2 0.2 0.0 0.0 0.0 0.0 0.6 2 C dxz 0.0 0.9 0.0 0.0 0.1 3.6 2 C dyz 0.2 1.6 0.1 0.2 0.1 1.4 2 C dx2y2 0.4 2.8 0.2 0.7 0.0 0.1 2 C dxy 0.0 0.0 0.0 0.0 0.1 0.1 3 C s 0.0 1.1 0.1 0.3 0.0 0.3 3 C pz 4.0 0.4 0.4 0.6 0.0 0.2 3 C px 0.1 0.3 0.1 0.4 0.2 0.5 3 C py 0.3 1.0 0.1 0.4 0.1 0.7 3 C dz2 0.4 0.0 0.1 0.3 0.0 1.5 3 C dxz 3.2 1.6 0.6 0.7 0.0 1.3 3 C dyz 0.6 0.6 0.0 0.9 0.0 0.1 3 C dx2y2 0.0 0.8 0.6 0.5 0.3 0.0 3 C dxy 0.9 0.1 0.1 0.0 0.1 3.3 4 C s 0.0 0.3 0.6 0.3 0.5 0.1 4 C pz 0.8 0.1 0.2 0.2 0.0 0.1 4 C px 0.0 0.0 0.0 0.1 0.1 0.3 4 C py 0.1 0.3 0.0 0.1 0.0 0.1 4 C dz2 0.0 0.3 0.0 0.3 0.2 0.0 4 C dxz 4.8 0.1 1.3 0.4 0.4 0.0 4 C dyz 0.0 0.2 0.6 0.0 0.6 0.1 4 C dx2y2 0.3 0.2 0.4 0.7 0.3 0.8 4 C dxy 0.0 6.4 1.1 0.9 0.3 0.0 5 C s 0.7 0.6 0.4 0.3 0.4 0.3 5 C pz 0.5 0.1 0.5 0.0 0.2 0.0 5 C px 0.0 0.2 0.1 0.2 0.1 0.1 5 C py 0.0 0.4 0.1 0.0 0.0 0.1 5 C dz2 1.2 0.5 0.0 0.3 0.0 0.1 5 C dxz 1.1 0.1 2.1 0.0 0.0 1.0 5 C dyz 2.1 0.3 0.3 0.2 0.4 0.2 5 C dx2y2 0.0 0.5 0.0 0.5 0.7 0.0 5 C dxy 0.1 0.5 0.0 0.1 0.2 0.3 6 C s 0.2 0.1 0.3 0.9 0.3 0.0 6 C pz 0.0 0.1 0.2 0.0 0.4 0.0 6 C px 0.2 1.6 1.9 0.0 0.8 1.1 6 C py 0.0 0.1 0.4 0.1 0.0 0.0 6 C dz2 0.2 0.4 0.3 1.5 0.5 0.1 6 C dxz 0.8 0.0 0.4 0.2 0.0 0.6 6 C dyz 0.3 0.4 0.1 1.9 0.1 0.0 6 C dx2y2 0.0 0.2 0.5 1.1 0.4 0.0 6 C dxy 0.0 1.3 0.4 0.1 0.2 0.1 7 C s 0.9 0.1 0.3 0.1 0.6 0.0 7 C pz 0.2 0.1 0.3 0.6 1.0 0.0 7 C px 0.1 0.4 0.2 0.6 0.5 0.2 7 C py 0.0 0.0 0.2 0.2 0.1 0.0 7 C dz2 0.0 0.0 0.3 0.1 0.3 0.2 7 C dxz 0.6 0.0 0.3 0.4 0.8 0.4 7 C dyz 0.4 0.3 1.0 0.1 1.3 0.1 7 C dx2y2 0.7 0.0 0.0 0.0 2.0 0.0 7 C dxy 0.0 0.0 0.5 2.4 4.5 0.9 8 C s 0.2 0.1 0.2 0.3 1.3 0.5 8 C pz 0.3 0.0 0.4 0.2 0.5 0.1 8 C px 1.1 0.0 0.0 1.7 1.2 0.5 8 C py 0.1 0.1 0.1 0.2 0.1 0.1 8 C dz2 0.8 0.4 0.5 0.0 1.6 0.4 8 C dxz 0.0 0.6 0.4 1.9 0.2 0.0 8 C dyz 0.5 0.3 0.8 0.6 1.0 0.9 8 C dx2y2 0.1 0.5 0.3 0.4 0.9 0.0 8 C dxy 0.4 0.8 0.3 1.1 0.1 0.0 9 C s 1.6 0.3 0.0 0.5 0.1 0.1 9 C pz 0.4 0.1 0.1 0.1 0.3 0.0 9 C px 0.1 0.0 0.5 2.0 0.5 0.3 9 C py 0.1 0.6 0.3 0.1 0.1 0.1 9 C dz2 0.5 0.6 0.3 0.1 0.0 0.0 9 C dxz 0.1 0.1 0.1 0.5 0.2 0.1 9 C dyz 3.9 0.1 0.1 0.1 0.0 0.0 9 C dx2y2 0.7 0.2 0.0 0.1 0.2 0.0 9 C dxy 0.0 1.4 0.0 1.8 0.0 0.1 10 C s 0.0 0.8 0.6 1.5 0.0 0.1 10 C pz 0.9 0.2 1.7 0.1 1.2 0.1 10 C px 1.0 0.2 0.2 0.8 0.1 0.6 10 C py 0.2 0.1 1.5 2.1 0.3 0.1 10 C dz2 0.8 0.6 0.1 2.7 0.1 0.1 10 C dxz 0.0 0.0 0.8 0.8 2.5 0.0 10 C dyz 1.0 0.3 3.5 0.8 2.5 0.0 10 C dx2y2 0.3 0.4 0.1 0.3 0.1 0.4 10 C dxy 0.0 0.2 0.0 2.5 0.3 0.1 11 C s 0.0 0.1 0.1 0.4 0.0 0.0 11 C pz 0.1 0.0 0.8 0.0 0.6 0.0 11 C px 0.2 0.1 0.0 0.6 0.1 0.2 11 C py 0.2 0.4 0.7 0.7 0.1 0.2 11 C dz2 1.0 0.6 1.1 0.0 0.0 0.4 11 C dyz 0.8 0.2 8.3 0.0 6.8 0.1 11 C dx2y2 0.1 0.0 2.7 1.5 2.8 0.4 11 C dxy 0.0 0.7 0.4 1.2 0.3 1.3 12 C s 0.1 0.3 0.1 0.2 0.1 0.4 12 C pz 0.0 0.3 0.1 0.0 0.0 0.0 12 C px 0.1 0.1 0.1 0.0 0.1 0.0 12 C py 0.2 0.0 0.0 0.0 0.0 0.1 12 C dz2 1.5 0.1 0.9 0.0 0.1 0.0 12 C dxz 0.4 0.8 0.0 1.7 2.1 0.1 12 C dyz 0.0 0.3 0.4 0.0 0.0 0.0 12 C dx2y2 0.1 0.2 0.0 3.3 0.4 2.8 12 C dxy 0.4 0.6 0.0 0.5 0.0 0.4 13 O s 0.2 0.1 0.1 0.1 0.1 0.0 13 O pz 0.0 0.0 0.1 0.0 0.0 0.0 13 O py 0.2 0.0 0.2 0.0 0.0 0.0 13 O dz2 0.0 0.0 0.0 0.3 0.0 0.0 13 O dxz 0.1 0.0 0.2 0.0 0.6 0.3 13 O dyz 0.0 0.0 0.0 0.0 0.1 0.1 13 O dx2y2 0.0 0.1 0.1 0.0 0.0 0.0 13 O dxy 0.0 0.0 0.0 0.1 0.3 0.0 14 O s 0.3 0.8 0.0 0.1 0.1 0.4 14 O pz 0.0 0.0 0.1 0.3 0.0 0.0 14 O py 0.1 0.1 0.0 0.3 0.0 0.2 14 O dx2y2 0.1 0.2 0.0 0.3 0.0 0.6 15 H s 0.0 0.0 0.2 0.0 0.2 0.0 15 H pz 0.5 0.7 0.4 0.1 0.1 0.0 15 H px 0.1 0.0 3.2 0.2 4.2 8.9 15 H py 0.0 0.0 0.1 0.0 0.0 0.3 16 H pz 1.7 0.9 0.0 0.0 0.0 0.0 16 H px 0.5 0.3 0.2 0.1 0.0 4.1 16 H py 0.0 0.1 0.5 0.0 0.5 0.6 17 H s 0.0 0.1 0.2 0.0 0.1 0.1 17 H pz 0.0 0.0 0.3 0.0 0.3 0.3 17 H px 0.0 1.8 2.0 0.0 0.7 1.5 17 H py 0.4 1.4 1.6 0.0 1.1 0.4 18 H s 0.5 0.0 0.1 0.0 0.1 0.5 18 H pz 2.0 0.3 0.2 0.1 0.3 0.4 18 H px 0.4 1.5 2.9 0.3 3.8 3.7 18 H py 1.7 5.4 0.5 0.0 0.1 0.4 19 H s 0.0 0.0 0.0 0.0 0.0 0.1 19 H pz 0.2 0.0 0.0 0.7 0.0 5.8 19 H px 0.2 0.4 0.2 0.3 0.0 0.0 20 H pz 2.0 0.5 0.0 0.1 0.0 0.0 20 H px 0.5 0.2 0.0 0.2 0.0 0.5 20 H py 0.8 1.8 0.0 0.7 0.1 0.1 21 H pz 0.7 0.0 0.3 0.0 0.1 0.0 21 H px 0.3 2.9 0.1 0.7 0.0 0.7 21 H py 0.1 0.4 0.1 0.0 0.0 0.2 22 H s 0.4 0.1 0.0 0.2 0.0 0.1 22 H pz 2.2 0.4 0.4 1.6 0.0 2.7 22 H px 0.0 0.1 0.0 0.7 0.0 0.2 22 H py 2.9 0.2 0.0 0.2 0.0 1.9 23 H s 0.5 0.2 0.1 0.1 0.0 0.0 23 H pz 6.1 0.0 0.5 0.3 0.0 0.0 23 H px 0.2 0.5 0.2 0.0 0.3 0.8 23 H py 0.1 4.5 0.0 1.4 0.1 2.5 24 H pz 0.0 1.0 1.0 0.5 0.2 0.2 24 H px 0.1 0.3 0.0 0.0 0.2 1.5 24 H py 0.6 3.6 0.2 0.0 0.0 0.2 25 H s 0.1 0.1 0.0 0.1 0.0 0.0 25 H pz 0.2 0.2 0.0 1.3 3.0 0.2 25 H px 1.6 4.5 4.4 0.5 2.9 3.7 25 H py 0.0 0.0 1.9 0.0 0.4 0.1 26 H s 0.1 0.1 0.0 0.5 0.2 0.1 26 H pz 0.2 0.6 0.0 0.0 0.4 0.0 26 H px 4.9 0.0 0.3 6.0 0.7 1.1 26 H py 0.2 0.2 0.3 1.1 0.6 0.0 27 H pz 0.1 0.8 0.0 0.7 0.9 0.0 27 H px 0.9 0.1 1.1 6.4 1.3 0.1 27 H py 0.5 3.6 1.1 0.0 0.2 0.8 28 H s 0.3 0.0 0.5 0.5 0.1 0.0 28 H pz 2.6 0.0 0.7 1.1 0.8 0.1 28 H px 0.9 0.1 0.5 1.7 3.5 0.4 28 H py 0.0 0.0 2.2 5.6 1.6 0.0 29 H s 0.0 0.0 0.5 0.1 0.6 0.0 29 H pz 0.3 0.1 1.0 0.0 1.1 0.2 29 H px 0.1 0.0 0.1 0.3 0.1 0.2 29 H py 0.1 0.6 1.3 3.2 4.7 0.0 30 H pz 0.1 0.0 0.1 0.0 0.4 0.1 30 H px 0.1 0.3 0.2 1.7 1.4 0.8 30 H py 0.0 0.3 1.5 0.7 1.8 0.9 31 H s 0.1 0.1 0.3 0.0 0.1 0.0 31 H pz 0.7 0.3 2.0 0.0 0.6 0.7 31 H px 0.2 0.0 0.6 0.1 0.3 0.0 31 H py 0.4 1.6 4.8 1.3 1.4 0.1 222 223 224 225 226 227 1.94546 1.94749 1.97185 1.98558 1.99346 1.99792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.3 0.0 0.0 0.1 0.0 0 C pz 0.1 0.4 0.0 0.1 0.0 0.9 0 C px 0.5 0.2 0.1 0.0 0.0 0.1 0 C py 0.0 0.0 0.0 0.0 0.1 0.3 0 C dz2 1.9 0.9 0.0 0.0 0.1 1.1 0 C dxz 1.0 2.4 0.0 0.3 0.0 4.9 0 C dyz 0.4 1.1 0.0 0.1 0.0 0.5 0 C dx2y2 0.3 0.1 0.3 0.0 0.2 0.4 0 C dxy 0.0 0.0 0.2 0.0 0.4 1.8 1 C s 0.9 0.5 0.4 0.0 0.5 0.0 1 C pz 0.8 0.9 0.7 0.0 0.8 0.2 1 C px 1.0 2.0 0.3 0.0 0.2 0.2 1 C py 0.2 0.2 0.2 0.1 0.4 0.2 1 C dz2 0.2 0.0 0.0 0.0 0.1 0.2 1 C dxz 0.0 0.0 0.4 0.0 0.4 0.0 1 C dyz 0.1 0.3 0.5 0.0 1.2 0.0 1 C dx2y2 0.3 0.2 0.5 0.0 0.4 0.0 2 C s 0.1 0.1 0.0 0.0 0.0 0.0 2 C pz 0.1 0.7 0.3 0.0 0.4 0.0 2 C px 0.3 0.0 0.0 0.1 0.1 1.1 2 C py 0.5 0.5 0.4 0.1 0.1 1.5 2 C dz2 3.9 4.3 1.5 0.1 1.8 0.2 2 C dxz 1.8 0.2 0.0 0.1 0.3 3.1 2 C dyz 2.6 1.3 0.1 0.2 0.1 3.8 2 C dx2y2 0.5 0.0 0.3 0.7 0.0 7.8 2 C dxy 0.0 0.1 0.6 0.1 0.7 0.7 3 C s 0.3 0.0 0.0 0.0 0.0 0.4 3 C pz 0.0 0.1 1.9 0.1 2.5 0.1 3 C px 0.5 0.2 0.3 0.0 0.6 0.6 3 C py 0.5 0.0 0.2 0.0 0.2 0.0 3 C dz2 0.0 0.1 0.7 0.1 0.6 1.1 3 C dxz 0.1 0.1 0.3 0.0 0.7 0.1 3 C dyz 0.4 0.0 4.7 0.0 5.6 1.6 3 C dx2y2 0.5 0.3 0.3 0.0 0.3 0.6 3 C dxy 0.3 0.0 0.1 0.1 0.2 4.7 4 C s 0.1 0.2 0.0 0.0 0.2 0.5 4 C pz 0.1 0.1 0.8 0.0 0.6 0.0 4 C px 0.0 0.7 0.1 0.0 0.2 0.3 4 C py 0.1 0.0 0.1 0.0 0.0 0.2 4 C dz2 0.1 0.4 0.2 0.6 0.2 0.1 4 C dxz 0.0 0.5 0.6 0.0 0.5 0.7 4 C dyz 0.0 0.8 0.4 0.6 0.1 0.0 4 C dx2y2 0.6 0.0 0.0 0.2 0.7 0.0 4 C dxy 0.0 0.3 0.7 0.1 0.8 1.3 5 C s 0.1 0.6 0.0 0.0 0.3 0.0 5 C pz 0.1 0.2 0.3 0.0 0.1 0.0 5 C px 0.1 0.3 0.4 0.3 0.4 0.0 5 C py 0.0 0.0 0.0 0.4 0.1 0.0 5 C dz2 0.0 0.5 0.7 3.1 0.0 0.4 5 C dxz 0.6 0.1 0.0 1.5 0.2 0.0 5 C dyz 0.1 1.9 0.2 1.9 0.5 0.4 5 C dx2y2 0.1 0.9 0.8 1.3 0.0 0.0 5 C dxy 0.2 0.0 1.5 2.4 0.0 0.0 6 C s 0.0 0.1 0.4 0.5 0.4 0.0 6 C pz 0.0 0.3 0.0 0.2 0.1 0.0 6 C px 0.2 0.8 0.1 0.2 0.3 0.0 6 C py 0.0 0.1 0.2 0.3 0.0 0.0 6 C dz2 0.3 0.2 2.1 0.8 0.8 0.0 6 C dxz 0.6 0.0 0.0 1.0 0.0 0.0 6 C dyz 0.1 0.4 0.0 7.5 0.2 0.0 6 C dx2y2 0.0 0.0 0.2 0.0 0.8 0.1 6 C dxy 0.1 0.0 2.0 2.8 0.6 0.0 7 C s 0.3 0.8 0.2 0.0 0.2 0.1 7 C pz 0.0 0.1 0.7 0.5 0.5 0.1 7 C px 0.1 0.0 0.5 0.0 0.0 0.0 7 C py 0.0 0.0 0.2 0.2 0.2 0.0 7 C dz2 0.0 0.2 0.5 1.0 0.4 0.0 7 C dxz 0.3 0.0 0.5 1.3 0.7 0.1 7 C dyz 0.1 1.1 0.2 0.2 0.2 0.2 7 C dx2y2 0.4 1.2 0.1 0.3 0.2 0.0 7 C dxy 0.2 0.1 0.3 0.1 0.1 0.0 8 C s 0.2 0.1 0.4 0.3 0.3 0.1 8 C pz 0.0 0.3 0.1 0.1 0.1 0.0 8 C px 0.0 0.0 0.2 0.0 0.2 0.1 8 C py 0.0 0.1 0.1 0.3 0.0 0.0 8 C dz2 0.1 0.2 0.0 2.3 0.1 0.7 8 C dxz 0.1 0.8 0.3 0.3 0.5 0.2 8 C dyz 0.6 0.2 1.5 0.0 1.7 0.0 8 C dx2y2 0.1 0.3 0.1 1.3 0.3 0.9 8 C dxy 0.0 0.0 0.4 2.3 0.5 0.3 9 C s 0.1 0.0 0.4 0.0 0.4 0.0 9 C pz 0.0 0.1 0.0 0.1 0.1 0.0 9 C px 0.0 0.7 0.0 0.2 0.2 0.0 9 C py 0.0 0.1 0.1 0.2 0.1 0.1 9 C dz2 0.1 0.3 0.0 1.2 2.4 1.0 9 C dxz 0.0 0.0 0.2 0.1 0.3 0.0 9 C dyz 0.1 0.0 0.7 1.4 0.3 1.9 9 C dx2y2 0.5 0.0 0.6 0.2 1.9 0.2 9 C dxy 0.0 0.0 0.5 2.9 0.3 0.7 10 C s 0.6 0.7 0.2 0.0 0.0 0.0 10 C pz 0.2 0.2 1.1 0.7 0.8 0.1 10 C px 1.9 1.3 0.2 0.1 0.2 0.2 10 C py 0.3 0.0 0.0 1.2 0.3 0.0 10 C dz2 0.7 0.6 0.2 0.3 0.1 0.0 10 C dxz 0.1 0.2 0.0 0.0 0.1 0.1 10 C dyz 0.0 0.0 0.7 1.1 1.3 0.1 10 C dx2y2 0.8 0.4 0.4 0.2 0.4 0.0 10 C dxy 0.0 0.0 0.1 0.0 0.2 0.0 11 C s 0.3 0.2 0.1 0.0 0.0 0.0 11 C pz 0.1 0.1 0.5 0.2 0.3 0.1 11 C px 0.1 0.1 0.1 0.1 0.6 0.0 11 C py 1.1 1.1 0.1 0.2 0.1 0.0 11 C dz2 0.2 0.0 0.0 0.1 0.2 0.0 11 C dxz 0.0 0.0 0.7 0.4 0.6 0.1 11 C dyz 0.3 0.0 3.8 1.1 1.8 0.4 11 C dx2y2 0.3 0.7 0.2 1.6 2.3 0.1 11 C dxy 1.3 0.5 0.1 0.1 0.2 0.1 12 C s 1.2 1.0 0.0 0.0 0.0 0.0 12 C pz 0.1 0.0 0.3 0.0 0.0 0.1 12 C px 0.0 0.0 0.2 0.0 0.0 0.0 12 C py 0.2 0.1 0.1 0.1 0.2 0.0 12 C dz2 0.1 0.2 2.3 1.4 3.5 0.4 12 C dxz 0.0 0.4 1.0 0.6 0.1 0.0 12 C dyz 0.8 1.1 0.1 0.1 0.0 0.0 12 C dx2y2 8.9 6.0 5.6 1.8 2.3 0.0 12 C dxy 1.1 1.0 0.0 0.0 0.1 0.0 13 O s 0.1 0.3 0.4 0.1 0.1 0.2 13 O py 0.0 0.0 0.2 0.2 0.3 0.0 13 O dz2 0.1 0.0 0.8 0.3 0.4 0.0 13 O dxz 0.4 0.2 0.3 0.0 0.0 0.0 13 O dyz 0.2 0.0 0.7 0.4 0.6 0.0 13 O dx2y2 0.1 0.3 0.2 0.3 0.4 0.0 14 O s 0.9 0.3 1.6 0.1 0.3 0.4 14 O pz 0.1 0.0 0.1 0.1 0.0 0.1 14 O px 0.0 0.0 0.2 0.0 0.1 0.0 14 O py 0.5 0.4 2.0 0.4 1.1 0.2 14 O dz2 0.0 0.0 0.4 0.2 0.4 0.0 14 O dxz 0.0 0.0 0.2 0.1 0.1 0.0 14 O dyz 0.2 0.1 0.0 0.1 0.1 0.0 14 O dx2y2 1.4 0.6 0.0 0.2 0.1 0.0 14 O dxy 0.2 0.1 0.0 0.1 0.0 0.0 15 H s 0.1 0.2 0.0 0.0 0.0 0.0 15 H pz 0.1 0.1 0.1 0.0 0.1 0.0 15 H px 0.0 4.5 0.0 0.0 0.0 0.1 15 H py 0.2 0.2 0.1 0.1 0.1 1.5 16 H s 0.1 0.2 0.0 0.0 0.0 0.3 16 H pz 0.7 1.0 0.1 0.0 0.1 1.5 16 H px 6.4 1.2 0.0 0.4 0.0 4.7 16 H py 0.0 0.2 0.0 0.0 0.0 0.0 17 H s 0.0 0.0 0.0 0.0 0.0 0.2 17 H pz 0.1 0.4 0.0 0.1 0.0 1.1 17 H px 0.2 0.3 1.0 0.0 0.9 1.2 17 H py 0.1 0.0 0.0 0.0 0.0 0.8 18 H pz 3.6 1.5 0.4 0.0 0.6 0.0 18 H px 4.0 8.7 0.6 0.0 1.1 0.6 18 H py 0.0 0.1 2.0 0.2 3.8 0.0 19 H s 0.3 0.2 0.1 0.0 0.1 0.0 19 H pz 6.8 1.1 0.1 0.0 0.3 0.4 19 H px 0.0 0.2 0.2 0.1 0.3 2.1 19 H py 0.1 0.0 0.1 0.0 0.1 1.0 20 H s 0.0 0.1 0.1 0.0 0.0 0.5 20 H pz 0.4 2.0 1.7 0.4 1.8 3.3 20 H px 0.6 0.3 0.1 0.0 0.2 0.3 20 H py 0.0 0.8 1.5 0.6 0.4 5.4 21 H s 0.2 0.1 0.0 0.0 0.1 0.5 21 H pz 2.8 4.7 0.3 0.0 0.8 2.1 21 H px 1.5 0.3 0.0 0.3 0.5 2.7 21 H py 0.3 0.3 0.0 0.2 0.0 4.2 22 H s 0.0 0.0 0.4 0.0 0.4 0.3 22 H pz 0.0 0.0 2.9 0.0 2.7 1.0 22 H px 0.8 0.0 0.0 0.0 0.0 0.4 22 H py 1.9 0.0 0.1 0.1 0.2 2.3 23 H s 0.0 0.0 0.5 0.0 0.5 0.0 23 H pz 0.0 0.1 1.3 0.1 1.9 0.3 23 H px 0.4 0.2 1.0 0.0 1.6 0.4 23 H py 1.4 0.0 3.2 0.0 3.8 0.0 24 H pz 0.1 0.1 1.2 1.7 0.1 0.0 24 H px 1.1 0.6 2.6 1.0 0.0 0.0 24 H py 0.2 0.1 1.8 7.4 0.7 0.3 25 H pz 0.0 0.2 1.1 0.6 0.1 0.0 25 H px 1.2 1.7 0.1 0.3 0.3 0.1 25 H py 0.0 0.0 1.6 9.0 0.5 0.0 26 H pz 0.6 0.1 0.0 2.4 0.0 1.5 26 H px 0.0 0.1 0.1 0.0 0.0 0.0 26 H py 0.2 0.8 1.3 4.0 1.9 0.6 27 H pz 0.2 0.6 0.2 1.0 2.6 0.5 27 H px 0.0 1.3 0.1 0.8 0.2 0.1 27 H py 0.0 0.1 1.2 4.3 2.0 3.0 28 H s 0.0 0.0 0.1 0.2 0.1 0.0 28 H pz 0.9 1.2 1.6 0.4 0.4 0.1 28 H px 3.1 4.5 0.1 0.1 0.7 0.1 28 H py 0.1 0.1 0.3 1.2 0.1 0.2 29 H pz 0.4 0.4 0.0 0.0 0.2 0.0 29 H px 0.0 0.0 0.2 0.6 1.2 0.1 29 H py 1.0 0.8 2.4 0.4 0.6 0.2 30 H pz 0.4 0.2 1.1 0.7 1.2 0.2 30 H px 0.6 0.6 0.1 0.4 1.5 0.1 30 H py 1.8 1.7 0.0 0.0 0.2 0.0 31 H s 0.1 0.0 0.1 0.0 0.1 0.0 31 H pz 1.1 0.6 0.1 0.0 0.6 0.1 31 H px 0.2 0.1 0.0 0.0 0.1 0.0 31 H py 0.9 1.6 2.7 1.2 2.0 0.3 32 H pz 0.0 0.0 0.1 0.2 0.3 0.0 32 H py 0.0 0.3 0.5 0.1 0.1 0.2 228 229 230 231 232 233 2.01098 2.01998 2.03184 2.05892 2.07487 2.09869 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.1 0.0 0 C pz 0.0 0.9 0.0 0.0 0.0 0.0 0 C px 0.0 0.6 0.0 0.0 0.6 0.1 0 C py 0.0 0.7 0.1 0.1 0.3 0.2 0 C dz2 0.1 0.0 0.0 0.0 0.5 0.2 0 C dxz 0.2 1.9 0.0 0.0 0.0 0.0 0 C dyz 0.1 2.9 0.1 0.1 0.3 0.0 0 C dx2y2 0.0 0.2 0.1 0.1 0.0 0.0 0 C dxy 0.0 1.7 0.4 0.3 0.3 0.6 1 C s 0.0 2.5 0.2 0.1 0.4 0.2 1 C pz 0.3 0.7 0.1 0.1 0.2 0.0 1 C px 0.0 0.4 0.3 0.1 0.0 0.0 1 C py 0.4 0.6 0.1 0.0 0.0 0.3 1 C dz2 0.0 0.1 0.0 0.0 0.4 0.2 1 C dxz 0.1 3.1 0.2 0.2 0.3 0.4 1 C dyz 0.0 1.9 0.0 0.0 0.0 0.0 1 C dx2y2 0.1 0.2 0.0 0.0 0.3 0.1 1 C dxy 0.0 2.5 0.2 0.1 1.0 0.2 2 C pz 0.0 0.9 0.0 0.0 0.0 0.1 2 C px 0.0 0.2 0.1 0.1 0.2 0.3 2 C py 0.1 0.1 0.2 0.0 0.0 0.0 2 C dz2 0.2 0.7 0.0 0.0 0.1 0.0 2 C dxz 0.0 0.6 0.2 0.2 0.1 0.1 2 C dyz 0.0 1.0 0.0 0.0 0.0 0.0 2 C dx2y2 0.0 0.1 0.2 0.2 0.3 0.6 2 C dxy 0.2 0.2 0.0 0.0 0.0 0.1 3 C s 0.7 0.3 0.0 0.0 0.2 0.7 3 C pz 0.5 0.9 0.1 0.1 0.1 0.1 3 C px 0.8 0.3 0.0 0.1 0.2 2.1 3 C py 0.1 0.3 0.0 0.0 0.1 0.3 3 C dz2 0.4 0.8 0.0 0.0 0.1 0.6 3 C dxz 0.0 0.5 0.1 0.0 0.8 0.7 3 C dyz 1.5 1.8 0.1 0.2 0.8 0.2 3 C dx2y2 2.7 0.0 0.0 0.0 0.0 1.5 3 C dxy 0.7 0.1 0.1 0.0 0.4 0.1 4 C s 0.4 0.0 0.2 0.2 0.1 0.8 4 C pz 0.1 0.3 0.0 0.0 0.5 0.1 4 C px 0.3 0.6 0.0 0.1 0.2 1.2 4 C py 0.0 0.2 0.0 0.0 0.2 0.0 4 C dz2 0.2 0.3 0.1 0.1 0.0 0.0 4 C dxz 0.3 0.7 0.0 0.0 0.0 0.1 4 C dyz 0.0 1.2 0.0 0.4 0.0 0.1 4 C dx2y2 0.9 0.3 0.1 0.2 0.1 0.0 4 C dxy 0.6 1.1 0.0 0.2 0.0 0.0 5 C s 0.9 0.0 0.2 0.0 0.4 0.0 5 C pz 0.1 0.1 0.2 0.2 1.2 0.4 5 C px 1.5 0.3 0.2 0.0 1.8 0.5 5 C py 0.0 0.0 0.0 0.1 0.3 0.2 5 C dz2 0.4 0.5 0.0 0.0 0.9 1.5 5 C dxz 1.1 0.0 0.7 0.2 1.0 0.0 5 C dyz 1.1 0.1 1.2 0.0 4.0 0.2 5 C dx2y2 0.9 0.1 0.1 0.1 0.5 1.3 5 C dxy 0.3 0.0 0.8 0.1 0.5 0.0 6 C s 0.7 0.0 0.7 0.0 0.4 0.1 6 C pz 0.0 0.2 0.1 0.1 1.1 0.4 6 C px 0.4 0.1 0.4 0.2 1.5 0.7 6 C py 0.0 0.0 0.0 0.0 0.3 0.1 6 C dz2 0.6 0.0 1.8 0.4 0.4 0.4 6 C dxz 0.7 0.3 0.2 0.0 4.0 0.8 6 C dyz 0.5 0.8 3.7 0.7 0.4 0.8 6 C dx2y2 0.2 0.0 0.5 0.0 2.0 0.4 6 C dxy 0.2 0.1 0.0 0.0 0.3 0.2 7 C s 0.4 0.2 1.1 0.3 0.1 0.5 7 C pz 0.1 0.1 0.1 0.3 0.6 0.1 7 C px 2.4 0.0 0.6 0.1 0.3 0.4 7 C py 0.1 0.0 0.1 0.1 0.0 0.1 7 C dz2 0.7 0.0 0.1 0.5 0.0 0.0 7 C dxz 0.0 0.3 2.4 0.1 0.8 0.0 7 C dyz 0.0 0.7 0.4 0.6 0.1 0.1 7 C dx2y2 3.8 0.3 0.2 0.0 0.1 1.4 7 C dxy 1.2 0.4 0.2 0.9 0.0 0.0 8 C s 0.2 0.2 0.4 0.1 0.4 0.4 8 C pz 0.3 0.0 0.0 0.7 0.5 0.8 8 C px 0.1 0.1 0.1 0.4 1.7 0.4 8 C py 0.1 0.1 0.0 0.1 0.2 0.3 8 C dz2 0.1 0.2 0.0 1.3 0.5 1.5 8 C dxz 0.8 0.2 0.0 0.9 1.5 0.6 8 C dyz 0.4 0.1 2.8 0.9 0.1 1.7 8 C dx2y2 0.0 0.4 0.0 0.5 0.9 2.3 8 C dxy 0.1 0.6 0.2 0.0 0.4 0.2 9 C s 0.1 0.7 0.3 0.2 0.3 0.1 9 C pz 0.2 0.1 0.1 0.2 0.4 0.8 9 C px 0.3 0.4 0.2 0.7 2.1 0.5 9 C py 0.0 0.2 0.1 0.0 0.2 0.1 9 C dz2 0.1 2.1 0.8 0.2 0.0 0.1 9 C dxz 3.6 0.1 1.3 0.1 1.4 0.4 9 C dyz 0.3 2.5 0.1 0.5 1.0 4.2 9 C dx2y2 0.3 0.7 0.0 0.7 0.1 0.2 9 C dxy 0.3 0.0 0.0 0.1 0.3 0.0 10 C s 0.5 0.0 0.8 1.6 0.1 0.4 10 C pz 0.3 0.3 0.4 0.6 0.4 0.2 10 C px 2.0 0.1 1.8 0.2 0.2 0.4 10 C py 0.0 0.5 1.9 0.3 0.3 0.2 10 C dz2 0.1 0.0 1.1 1.8 1.0 0.1 10 C dxz 0.1 0.2 1.4 0.1 0.0 0.2 10 C dyz 0.0 0.0 0.7 2.9 0.6 0.1 10 C dx2y2 0.1 0.0 0.0 0.2 0.8 1.7 10 C dxy 0.0 0.0 0.6 0.8 0.0 1.9 11 C s 0.1 0.0 0.6 0.0 0.1 0.2 11 C pz 0.0 0.0 0.2 0.4 0.2 0.0 11 C px 1.7 0.0 0.3 0.0 0.0 1.2 11 C py 0.1 0.0 1.1 1.1 0.0 0.2 11 C dz2 1.2 0.1 1.0 0.2 0.0 1.6 11 C dxz 0.1 0.0 0.0 1.3 0.2 0.0 11 C dyz 0.0 0.0 0.1 0.1 0.3 0.0 11 C dx2y2 1.3 0.1 0.0 0.3 0.0 1.1 11 C dxy 2.9 0.3 1.7 0.0 0.0 0.4 12 C s 0.0 0.0 0.0 0.6 0.1 0.1 12 C pz 0.5 0.3 1.6 1.3 0.1 0.2 12 C px 0.3 0.0 0.1 0.1 0.0 0.0 12 C py 0.4 0.1 0.1 0.7 0.0 0.1 12 C dz2 0.6 0.0 1.5 0.0 0.1 1.2 12 C dxz 1.4 0.7 2.1 0.1 1.0 0.5 12 C dyz 0.0 0.1 0.5 7.5 0.3 2.9 12 C dx2y2 1.1 0.0 2.4 11.1 1.5 0.9 12 C dxy 0.5 0.2 1.3 0.0 0.8 0.2 13 O s 1.5 0.6 2.0 4.9 0.1 0.5 13 O pz 0.0 0.0 0.1 2.3 0.2 1.1 13 O px 0.1 0.0 0.0 0.2 0.0 0.1 13 O py 0.0 0.0 0.0 0.0 0.0 0.2 13 O dz2 0.1 0.0 1.0 1.3 0.3 0.4 13 O dxz 0.1 0.0 0.1 1.2 0.0 0.0 13 O dyz 0.0 0.1 0.0 0.9 0.1 0.1 13 O dx2y2 0.0 0.0 0.0 0.4 0.0 0.0 13 O dxy 0.4 0.1 0.4 0.0 0.1 0.0 14 O s 1.6 1.2 4.9 2.4 0.5 0.6 14 O pz 0.0 0.2 1.1 0.6 0.1 0.5 14 O px 0.1 0.1 0.2 0.1 0.0 0.1 14 O py 0.3 0.5 2.9 1.0 0.4 0.0 14 O dz2 0.0 0.0 0.1 0.1 0.0 0.2 14 O dxz 0.1 0.0 0.1 0.4 0.0 0.2 14 O dyz 0.0 0.0 0.1 0.4 0.0 0.9 14 O dx2y2 0.2 0.3 0.2 3.4 0.1 0.0 14 O dxy 0.0 0.1 0.2 0.8 0.0 0.2 15 H s 0.0 0.2 0.0 0.0 0.0 0.0 15 H pz 0.1 1.4 0.1 0.1 1.2 0.0 15 H px 0.1 0.8 0.1 0.0 0.1 0.0 15 H py 0.0 1.2 0.0 0.0 0.1 0.0 16 H pz 0.1 0.0 0.0 0.0 0.1 0.0 16 H px 0.0 2.5 0.0 0.0 0.6 0.1 16 H py 0.0 2.9 0.2 0.1 0.4 0.0 17 H pz 0.0 1.9 0.0 0.0 0.1 0.0 17 H px 0.3 4.4 0.6 0.3 2.0 0.2 18 H s 0.0 0.1 0.0 0.0 0.1 0.0 18 H pz 0.5 3.4 0.4 0.2 0.6 0.5 18 H px 0.1 0.3 0.2 0.1 0.5 0.0 18 H py 1.1 5.2 0.5 0.2 0.2 0.1 19 H pz 0.3 0.3 0.0 0.0 0.2 0.1 19 H px 0.0 0.2 0.1 0.1 0.1 0.0 19 H py 0.0 1.2 0.4 0.2 0.0 0.4 20 H pz 0.0 3.0 0.0 0.0 0.1 0.0 20 H px 0.0 0.2 0.1 0.1 0.5 0.6 20 H py 0.2 0.0 0.0 0.2 0.1 0.3 21 H pz 0.1 1.7 0.2 0.2 0.0 0.3 21 H px 0.0 0.4 0.1 0.1 0.2 0.4 21 H py 0.0 0.3 0.1 0.1 0.0 0.1 22 H s 0.1 0.1 0.0 0.0 0.0 0.0 22 H pz 0.0 1.4 0.0 0.1 0.0 0.8 22 H px 0.4 1.1 0.0 0.1 0.0 3.9 22 H py 0.7 1.2 0.2 0.2 1.8 0.6 23 H s 0.2 0.2 0.0 0.0 0.1 0.0 23 H pz 2.1 1.0 0.1 0.0 0.0 0.1 23 H px 0.3 0.3 0.2 0.5 0.6 1.3 23 H py 1.3 0.0 0.0 0.0 0.1 0.1 24 H s 0.3 0.0 0.1 0.0 0.3 0.1 24 H pz 0.4 0.9 1.0 0.1 9.2 2.9 24 H px 6.6 0.7 0.2 0.1 0.4 0.3 24 H py 0.1 0.1 1.4 0.1 2.2 0.0 25 H s 0.0 0.0 0.2 0.0 0.3 0.0 25 H pz 0.1 0.1 4.9 0.0 6.4 1.2 25 H px 0.4 0.0 0.0 0.0 0.4 0.2 25 H py 0.0 0.1 0.5 0.4 0.8 1.2 26 H s 0.0 0.0 0.1 0.0 0.1 0.3 26 H pz 0.2 0.5 0.3 2.3 4.4 3.3 26 H px 3.6 1.2 0.4 0.4 0.2 3.3 26 H py 0.4 0.0 2.5 0.2 0.1 0.1 27 H s 0.2 0.2 0.1 0.0 0.1 0.2 27 H pz 0.4 1.5 1.3 0.3 3.6 2.4 27 H px 5.1 0.0 1.5 0.0 0.5 0.9 27 H py 0.1 0.0 0.1 0.4 2.0 1.6 28 H s 0.0 0.0 0.4 0.3 0.0 0.0 28 H pz 0.8 0.3 0.4 9.6 0.5 0.1 28 H px 6.2 0.1 0.0 0.0 0.1 1.2 28 H py 0.2 1.3 6.3 0.6 2.1 0.4 29 H pz 1.0 0.1 2.1 1.6 0.3 0.6 29 H px 1.4 0.0 0.2 0.3 0.1 1.5 29 H py 0.5 0.0 1.2 0.5 0.0 1.0 30 H s 0.2 0.0 0.1 0.0 0.0 0.2 30 H pz 0.4 0.0 0.0 0.2 0.2 0.0 30 H px 1.6 0.0 0.9 0.3 0.0 0.8 30 H py 0.2 0.0 1.5 2.3 0.1 0.1 31 H pz 1.6 0.1 1.0 0.0 0.1 1.1 31 H px 0.9 0.0 0.1 0.1 0.4 1.4 31 H py 0.6 0.0 0.3 2.8 0.3 0.7 32 H pz 0.2 0.1 0.1 0.0 0.1 2.4 32 H px 0.0 0.0 0.1 0.1 0.0 0.4 32 H py 0.3 0.9 3.3 3.7 0.2 1.1 234 235 236 237 238 239 2.12188 2.13753 2.14723 2.15846 2.18195 2.20480 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.1 0.2 0.0 0.4 0 C pz 0.5 0.1 0.2 0.9 0.6 0.1 0 C px 0.4 0.0 0.2 0.3 0.1 0.8 0 C py 1.2 0.0 0.1 0.4 1.0 0.1 0 C dz2 2.3 0.0 0.0 0.4 3.3 2.0 0 C dxz 0.0 0.0 0.0 0.2 0.0 0.2 0 C dyz 0.1 0.1 0.2 0.7 0.0 0.1 0 C dx2y2 0.2 0.0 0.2 1.0 0.2 0.8 0 C dxy 1.8 0.0 0.1 0.3 0.0 0.4 1 C s 0.1 0.0 0.1 0.1 0.0 0.1 1 C pz 0.1 0.0 0.2 0.4 0.0 0.1 1 C px 0.6 0.0 0.1 0.1 0.0 0.0 1 C py 0.4 0.0 0.5 0.1 0.0 0.1 1 C dz2 1.5 0.0 0.9 0.1 0.1 0.0 1 C dxz 0.3 0.2 1.0 2.6 1.2 0.1 1 C dyz 0.8 0.0 0.1 0.1 0.4 0.8 1 C dx2y2 0.3 0.0 0.0 0.0 0.2 1.1 1 C dxy 0.7 0.0 0.1 0.7 4.4 1.1 2 C s 0.5 0.0 0.1 0.0 0.3 0.2 2 C pz 1.1 0.0 0.0 0.2 1.3 0.7 2 C px 0.0 0.1 0.5 0.8 0.1 0.1 2 C py 0.4 0.0 0.2 0.0 0.1 0.2 2 C dz2 0.4 0.0 0.2 0.0 0.9 0.6 2 C dxz 0.2 0.0 0.0 0.0 0.1 0.1 2 C dyz 0.1 0.1 0.1 0.2 0.5 0.4 2 C dx2y2 0.0 0.1 0.8 1.9 0.6 0.0 2 C dxy 0.0 0.0 0.1 0.0 0.4 1.2 3 C s 0.3 0.0 0.1 0.5 0.5 0.5 3 C pz 0.5 0.0 0.5 0.9 0.3 0.0 3 C px 0.3 0.1 0.1 1.1 0.3 2.7 3 C py 0.8 0.0 0.2 0.8 0.6 0.3 3 C dz2 0.0 0.0 0.1 0.9 1.8 0.1 3 C dxz 2.7 0.1 4.1 2.5 0.3 0.2 3 C dyz 0.0 0.0 0.3 0.0 0.0 0.6 3 C dx2y2 2.1 0.2 1.0 1.2 0.0 0.5 3 C dxy 0.2 0.0 0.0 0.9 0.0 0.1 4 C s 0.1 0.0 0.1 0.2 0.0 2.1 4 C pz 0.6 1.2 0.8 0.5 0.0 0.1 4 C px 0.1 0.1 0.6 0.8 0.1 0.4 4 C py 0.3 0.2 0.1 0.4 0.1 0.1 4 C dz2 0.0 0.1 0.1 0.6 0.4 0.5 4 C dxz 0.2 0.4 0.1 0.0 0.8 0.1 4 C dyz 0.0 0.0 0.4 1.5 0.0 0.6 4 C dx2y2 0.2 0.0 0.5 0.1 0.2 2.4 4 C dxy 0.5 0.0 0.8 0.0 1.3 0.1 5 C s 0.1 1.8 0.1 0.0 0.0 0.1 5 C pz 0.1 0.7 0.3 0.6 0.0 0.1 5 C px 0.6 0.8 0.4 0.8 0.1 0.1 5 C py 0.0 0.2 0.0 0.1 0.0 0.0 5 C dz2 0.8 0.9 0.0 2.9 0.0 1.0 5 C dxz 0.7 0.4 0.0 0.6 0.0 1.0 5 C dyz 6.0 1.6 0.2 0.1 0.0 0.0 5 C dx2y2 0.4 12.1 0.1 0.0 0.3 0.0 5 C dxy 0.3 0.1 0.1 0.0 0.3 0.1 6 C s 0.0 1.4 0.2 0.1 0.1 0.1 6 C pz 0.1 0.9 0.1 0.2 0.1 0.5 6 C px 0.6 1.3 0.1 1.2 0.1 0.1 6 C py 0.0 0.2 0.0 0.1 0.0 0.1 6 C dz2 0.7 1.1 1.4 0.2 3.0 0.0 6 C dxz 0.0 0.3 0.3 0.5 0.1 0.1 6 C dyz 0.6 1.4 0.1 0.3 0.6 0.8 6 C dx2y2 0.9 8.9 3.5 0.0 0.8 0.4 6 C dxy 0.1 0.6 0.1 0.4 0.0 0.1 7 C s 0.1 0.0 0.1 0.8 0.3 0.2 7 C pz 0.4 1.4 0.2 0.3 0.2 0.1 7 C px 0.0 0.1 0.6 0.1 0.1 1.0 7 C py 0.3 0.3 0.4 0.1 0.4 0.1 7 C dz2 0.1 0.0 0.3 0.0 0.0 0.6 7 C dxz 0.3 0.3 0.0 0.2 0.0 0.0 7 C dyz 0.0 0.1 0.2 1.0 0.2 0.1 7 C dx2y2 0.1 0.0 0.0 2.6 0.2 0.1 7 C dxy 1.5 0.0 0.0 0.0 0.9 0.1 8 C s 0.2 1.5 0.2 0.2 0.1 0.0 8 C pz 0.4 0.8 0.0 0.1 0.1 0.4 8 C px 1.2 0.9 0.4 0.3 0.7 0.3 8 C py 0.1 0.2 0.0 0.0 0.0 0.2 8 C dz2 0.0 0.9 2.1 0.1 0.7 1.8 8 C dxz 0.1 0.4 0.7 0.4 0.0 1.1 8 C dyz 2.7 1.8 0.9 0.0 2.3 0.9 8 C dx2y2 0.0 10.6 0.7 0.5 0.1 0.4 8 C dxy 0.4 0.0 0.0 0.0 0.2 0.1 9 C s 0.1 1.4 0.2 0.2 0.1 0.2 9 C pz 0.5 0.7 0.4 0.7 0.1 0.1 9 C px 1.1 1.1 0.2 0.6 0.6 0.3 9 C py 0.2 0.2 0.1 0.2 0.1 0.1 9 C dz2 1.5 1.0 0.7 0.3 0.0 0.0 9 C dxz 0.9 0.2 0.2 0.4 0.3 0.3 9 C dyz 1.4 1.2 3.6 0.0 0.1 1.4 9 C dx2y2 2.9 8.8 0.5 1.1 0.4 1.2 9 C dxy 0.0 0.5 0.5 0.2 0.1 0.2 10 C s 0.1 0.1 0.3 0.6 0.1 0.1 10 C pz 0.3 0.0 0.0 0.1 0.2 0.1 10 C px 0.1 0.1 0.4 0.0 0.4 0.2 10 C py 0.2 0.1 0.3 0.2 0.2 0.2 10 C dz2 0.1 0.2 1.0 0.0 0.6 0.5 10 C dxz 0.7 0.0 0.2 0.0 0.2 0.0 10 C dyz 0.1 0.0 0.5 0.9 0.8 0.0 10 C dx2y2 1.0 0.1 1.5 0.1 1.2 0.8 10 C dxy 0.3 0.0 3.0 0.0 3.5 2.7 11 C s 0.1 0.0 0.1 0.0 0.1 0.0 11 C pz 0.1 0.1 0.3 0.1 0.2 0.0 11 C px 0.3 0.0 0.1 0.1 0.1 0.8 11 C py 0.4 0.0 0.5 0.0 0.6 0.0 11 C dz2 0.0 0.0 1.0 0.1 0.7 1.2 11 C dxz 0.0 0.0 0.1 0.5 1.1 0.1 11 C dyz 0.3 0.0 0.5 0.1 0.0 0.0 11 C dx2y2 0.2 0.0 0.0 0.0 0.2 0.4 11 C dxy 0.0 0.1 0.4 0.0 0.1 0.0 12 C s 0.1 0.0 0.1 0.2 0.2 0.0 12 C pz 0.1 0.0 0.2 0.0 0.3 0.1 12 C py 0.0 0.1 0.1 0.1 0.0 0.1 12 C dz2 0.4 0.0 0.1 0.4 0.6 0.3 12 C dxz 0.1 0.3 2.4 0.4 0.4 0.5 12 C dyz 0.4 0.4 3.1 0.0 1.1 0.3 12 C dx2y2 0.8 1.0 0.0 0.2 0.1 0.3 13 O s 0.0 0.3 0.3 0.0 0.0 0.2 13 O pz 0.0 0.2 0.6 0.0 0.1 0.2 13 O py 0.0 0.0 0.1 0.0 0.0 0.1 13 O dz2 0.0 0.1 0.4 0.0 0.4 0.0 13 O dyz 0.0 0.0 0.2 0.3 0.0 0.0 13 O dx2y2 0.1 0.0 0.0 0.1 0.2 0.0 13 O dxy 0.2 0.0 0.4 0.0 0.4 0.0 14 O s 0.1 0.2 1.4 0.7 1.0 1.0 14 O pz 0.0 0.1 1.2 1.4 1.5 1.3 14 O px 0.1 0.0 0.3 0.2 0.2 0.2 14 O py 0.1 0.0 0.2 0.4 0.2 0.2 14 O dz2 0.0 0.0 1.4 1.7 2.5 2.0 14 O dxz 0.0 0.1 1.6 1.1 0.9 1.1 14 O dyz 0.0 0.1 2.2 0.7 0.3 0.4 14 O dx2y2 0.0 0.3 0.0 0.0 0.0 0.1 14 O dxy 0.0 0.1 0.1 0.2 0.3 0.2 15 H pz 2.5 0.0 0.3 0.0 2.5 1.8 15 H px 0.2 0.0 0.1 0.2 0.0 1.1 15 H py 0.3 0.1 0.4 2.4 0.9 0.1 16 H s 0.1 0.0 0.0 0.1 0.1 0.0 16 H pz 1.4 0.1 0.0 0.9 1.8 0.6 16 H px 0.1 0.2 0.5 1.1 0.0 1.0 16 H py 0.2 0.0 0.1 0.0 0.5 0.0 17 H s 0.1 0.0 0.0 0.1 0.1 0.0 17 H pz 0.4 0.1 0.3 1.1 0.5 0.1 17 H px 2.7 0.0 0.2 0.0 0.8 1.0 17 H py 0.2 0.0 0.1 1.1 0.7 0.1 18 H pz 0.1 0.1 0.5 0.0 0.0 0.2 18 H px 0.2 0.0 0.5 0.4 0.0 0.1 18 H py 1.1 0.0 0.6 0.0 0.0 0.1 19 H pz 0.6 0.1 0.5 0.1 0.2 0.0 19 H px 0.3 0.0 0.1 0.2 0.4 1.4 19 H py 1.2 0.1 0.1 1.1 2.7 0.7 20 H pz 2.2 0.0 0.0 0.1 1.6 0.9 20 H px 0.2 0.0 1.2 0.7 0.1 0.1 20 H py 0.0 0.0 0.4 1.2 0.3 0.2 21 H s 0.0 0.0 0.1 0.2 0.0 0.0 21 H pz 1.5 0.0 0.1 0.7 2.2 1.2 21 H px 0.0 0.1 0.5 1.0 0.1 0.2 21 H py 0.4 0.0 0.3 0.0 0.0 0.3 22 H s 0.1 0.0 0.1 0.0 0.0 0.0 22 H pz 0.7 0.0 1.1 0.1 0.3 0.1 22 H px 4.5 0.0 2.1 0.2 0.6 4.6 22 H py 0.8 0.0 0.2 1.3 0.4 1.5 23 H pz 0.1 0.0 0.0 3.2 1.8 0.0 23 H px 0.1 0.5 0.6 6.7 0.0 4.1 23 H py 2.3 0.2 0.1 0.0 0.6 0.1 24 H pz 0.1 1.4 0.3 0.4 0.1 0.0 24 H px 0.1 2.3 0.4 0.3 0.1 0.6 24 H py 1.5 0.2 0.0 0.0 0.0 0.2 25 H pz 0.0 2.4 0.1 0.2 0.9 0.9 25 H px 1.5 2.5 0.1 4.2 0.0 0.0 25 H py 1.0 0.5 0.8 0.0 0.5 0.7 26 H pz 2.3 1.8 0.0 0.2 0.2 0.7 26 H px 0.2 2.7 0.6 0.1 0.9 0.0 26 H py 2.0 0.1 1.4 0.0 1.1 0.0 27 H s 0.0 0.0 0.1 0.0 0.0 0.0 27 H pz 3.1 1.8 0.2 0.9 0.2 0.2 27 H px 0.0 2.1 0.2 0.3 0.1 2.9 27 H py 0.2 0.6 0.1 1.1 0.0 0.8 28 H pz 0.5 0.5 0.0 1.0 1.8 0.0 28 H px 0.3 0.7 2.0 0.4 1.3 1.0 28 H py 0.4 0.2 0.3 0.0 0.0 1.1 29 H pz 0.2 0.0 1.1 0.0 0.6 0.7 29 H px 0.9 0.0 0.2 0.3 0.0 0.9 29 H py 0.2 0.0 0.0 0.0 0.9 0.0 30 H s 0.0 0.0 0.0 0.0 0.0 0.1 30 H pz 0.0 0.0 0.4 0.3 0.8 0.0 30 H px 0.0 0.0 0.2 0.0 0.0 0.5 30 H py 0.6 0.1 2.7 0.0 1.7 0.0 31 H pz 0.1 0.2 0.4 0.2 0.3 0.9 31 H px 0.1 0.1 0.0 0.0 0.5 0.7 31 H py 0.9 0.1 0.9 0.4 0.1 0.2 32 H s 0.0 0.0 0.3 0.3 0.3 0.3 32 H pz 0.0 0.3 8.7 7.2 8.3 7.5 32 H px 0.0 0.0 1.7 1.3 0.9 1.1 32 H py 0.2 0.2 2.3 1.9 1.2 1.5 240 241 242 243 244 245 2.21194 2.23189 2.25893 2.28022 2.28158 2.29298 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.3 0.1 0.3 0.1 0.1 0 C pz 0.0 0.0 0.0 2.0 0.1 0.5 0 C px 0.0 0.9 0.4 0.6 0.3 0.1 0 C py 0.0 0.2 0.0 1.3 0.5 0.0 0 C dz2 0.0 0.0 0.2 0.0 0.3 0.0 0 C dyz 0.0 0.1 0.2 4.1 0.7 0.3 0 C dx2y2 0.1 1.4 0.8 1.2 2.1 1.7 0 C dxy 0.0 0.0 0.0 0.1 0.3 0.2 1 C s 0.0 0.1 0.1 0.1 0.3 0.5 1 C pz 0.0 0.0 0.1 0.9 0.3 0.5 1 C px 0.0 0.2 0.0 1.9 0.1 0.1 1 C dz2 1.1 0.0 0.6 4.5 0.1 4.3 1 C dxz 0.0 0.6 0.1 0.9 0.1 0.1 1 C dyz 0.0 1.0 0.9 1.0 0.1 0.5 1 C dx2y2 0.1 1.7 1.1 0.8 0.5 1.0 1 C dxy 0.1 0.0 0.1 3.2 2.2 0.2 2 C s 0.0 0.0 0.0 0.1 0.0 0.3 2 C pz 0.0 0.0 0.1 0.1 0.1 0.3 2 C px 0.1 0.8 0.2 1.5 0.3 0.1 2 C py 0.2 0.5 0.5 1.0 0.0 2.3 2 C dz2 0.0 0.1 0.3 0.2 0.3 0.7 2 C dxz 0.0 0.1 0.6 0.3 0.0 0.0 2 C dyz 0.0 0.0 0.0 0.2 0.6 0.5 2 C dx2y2 0.0 1.3 0.4 0.2 0.4 0.0 2 C dxy 0.0 0.6 1.3 2.8 0.0 3.8 3 C s 0.3 1.0 0.8 0.1 1.2 0.8 3 C pz 0.1 0.0 0.0 0.4 0.2 0.8 3 C px 0.0 0.6 0.2 0.5 0.1 0.2 3 C py 0.0 0.4 0.0 0.4 0.1 0.4 3 C dz2 0.3 0.9 1.4 0.7 0.1 0.0 3 C dxz 0.9 0.0 1.2 0.3 0.2 0.0 3 C dyz 0.0 0.1 0.4 0.6 0.0 0.0 3 C dx2y2 0.0 1.5 0.1 0.0 1.0 1.3 3 C dxy 0.1 0.2 0.7 1.0 1.1 1.2 4 C s 3.6 0.3 0.2 0.1 0.0 0.1 4 C pz 0.1 0.5 0.2 0.1 0.0 0.1 4 C px 1.6 0.6 0.3 0.1 0.1 0.0 4 C py 0.1 0.1 0.0 0.1 0.1 0.3 4 C dz2 3.9 0.0 0.3 1.7 3.7 3.7 4 C dxz 0.1 0.5 0.0 0.3 0.0 0.5 4 C dyz 5.5 0.0 0.2 2.8 6.5 1.9 4 C dx2y2 3.3 0.0 0.3 0.6 4.6 1.3 4 C dxy 1.1 0.6 0.0 0.7 0.6 2.4 5 C s 0.3 0.1 0.3 0.0 0.0 0.0 5 C pz 0.7 0.9 0.0 0.0 0.1 0.0 5 C px 1.4 1.2 0.7 0.0 0.3 0.2 5 C py 0.2 0.1 0.0 0.1 0.2 0.1 5 C dz2 0.3 0.6 1.5 0.1 4.3 0.1 5 C dxz 0.6 0.0 0.6 0.0 0.4 0.0 5 C dyz 0.0 0.3 0.5 0.2 3.7 0.2 5 C dx2y2 1.8 0.2 0.0 0.0 0.1 0.0 5 C dxy 0.1 0.0 0.3 0.0 1.5 0.0 6 C s 0.4 0.1 0.0 0.0 0.0 0.0 6 C pz 0.8 0.7 0.4 0.0 0.1 0.0 6 C px 1.1 1.2 0.7 0.0 0.2 0.1 6 C py 0.2 0.2 0.1 0.0 0.2 0.0 6 C dz2 0.3 0.2 2.3 0.4 0.9 0.7 6 C dxz 0.4 0.2 0.8 0.3 0.2 0.5 6 C dyz 1.2 0.8 0.6 0.3 0.0 0.6 6 C dx2y2 0.6 0.3 0.6 0.5 1.1 0.0 6 C dxy 0.1 0.1 0.0 1.1 0.3 1.6 7 C s 2.8 1.0 0.2 0.1 0.0 0.0 7 C pz 0.0 1.2 0.5 0.1 0.0 0.1 7 C px 2.0 0.8 0.4 0.0 0.3 0.2 7 C py 0.0 0.1 0.4 0.0 0.1 0.0 7 C dz2 0.9 0.2 0.1 2.5 9.8 1.7 7 C dxz 0.3 1.6 0.0 0.0 0.0 0.2 7 C dyz 8.8 0.0 0.2 1.0 4.0 2.3 7 C dx2y2 1.4 1.3 0.1 0.9 0.8 1.1 7 C dxy 0.5 0.0 0.0 0.2 0.0 1.7 8 C s 0.5 0.1 0.1 0.1 0.0 0.0 8 C pz 0.8 0.5 0.0 0.0 0.0 0.1 8 C px 2.9 0.7 0.0 0.3 0.2 0.0 8 C py 0.1 0.1 0.0 0.1 0.1 0.1 8 C dz2 0.0 1.0 0.1 0.8 1.4 1.1 8 C dxz 0.3 0.6 0.4 0.2 0.3 0.0 8 C dyz 0.2 1.6 0.1 0.1 1.2 0.4 8 C dx2y2 1.2 0.4 0.3 0.1 1.2 0.0 8 C dxy 0.6 0.5 0.0 0.0 3.2 0.0 9 C s 0.3 0.1 0.0 0.1 0.1 0.1 9 C pz 1.2 0.0 0.0 0.2 0.0 0.0 9 C px 2.6 0.8 0.1 0.5 0.2 0.0 9 C py 0.5 0.0 0.0 0.0 0.2 0.0 9 C dz2 0.4 1.7 0.0 3.6 0.2 6.8 9 C dxz 0.0 0.8 0.1 0.6 0.0 0.8 9 C dyz 0.0 0.6 0.0 0.3 2.6 2.5 9 C dx2y2 1.8 0.0 0.0 0.3 0.0 1.3 9 C dxy 0.2 0.0 0.3 0.6 0.3 0.6 10 C s 0.5 1.5 0.3 0.1 0.9 0.4 10 C pz 0.2 0.9 0.3 0.0 0.2 0.0 10 C px 0.1 0.2 0.1 0.0 0.0 0.0 10 C py 0.1 0.3 0.3 0.0 0.0 0.2 10 C dz2 0.2 0.0 1.8 0.1 0.8 0.0 10 C dxz 0.3 8.6 7.1 0.3 0.9 0.3 10 C dyz 0.0 0.5 4.1 0.0 0.2 0.1 10 C dx2y2 0.9 0.0 2.1 0.0 0.0 0.1 10 C dxy 0.6 0.3 0.0 0.0 0.0 0.2 11 C s 0.0 0.2 0.2 0.0 0.3 0.6 11 C pz 0.3 1.1 3.2 0.0 0.1 0.0 11 C px 0.3 0.1 0.8 0.0 0.1 0.0 11 C py 0.0 0.2 0.2 0.0 0.5 0.5 11 C dz2 0.5 0.2 0.3 0.0 0.5 0.8 11 C dxz 0.8 0.5 4.7 0.0 0.3 0.3 11 C dyz 0.0 0.6 0.1 0.1 0.0 0.3 11 C dx2y2 0.0 0.8 1.6 0.0 1.3 1.9 11 C dxy 0.0 0.2 0.7 0.1 0.1 0.9 12 C s 0.1 0.2 0.2 0.1 0.6 0.0 12 C pz 0.1 0.3 0.1 0.0 0.3 0.1 12 C py 0.1 0.2 0.0 0.0 0.1 0.0 12 C dz2 0.1 1.1 0.2 0.0 0.2 0.1 12 C dxz 0.0 0.3 0.9 0.2 0.7 0.0 12 C dyz 0.1 0.4 0.0 0.0 1.8 0.4 12 C dx2y2 0.2 0.9 0.1 0.0 0.7 0.5 12 C dxy 0.0 0.1 0.1 0.0 0.5 0.0 13 O s 0.3 0.1 0.1 0.0 0.1 0.0 13 O dyz 0.0 0.0 0.2 0.0 0.0 0.0 13 O dx2y2 0.0 0.4 0.0 0.0 0.2 0.0 13 O dxy 0.0 0.1 0.3 0.1 0.0 0.1 14 O s 0.8 0.3 0.1 0.0 0.0 0.0 14 O pz 0.4 0.1 0.1 0.0 0.0 0.0 14 O py 0.1 0.2 0.0 0.0 0.1 0.0 14 O dz2 0.7 0.0 0.1 0.0 0.3 0.0 14 O dxz 0.3 0.2 0.0 0.0 0.0 0.0 14 O dyz 0.1 0.2 0.1 0.0 0.4 0.1 15 H s 0.0 0.0 0.0 0.3 0.0 0.1 15 H pz 0.0 0.3 0.5 0.2 0.1 0.1 15 H px 0.1 1.2 0.3 1.9 0.6 0.0 15 H py 0.0 1.0 0.4 0.1 0.6 1.3 16 H s 0.0 0.0 0.0 0.2 0.0 0.0 16 H pz 0.0 0.0 0.2 0.1 0.0 0.0 16 H px 0.1 1.3 0.4 1.2 0.6 0.1 16 H py 0.0 0.1 0.0 6.2 1.9 0.0 17 H s 0.0 0.0 0.0 0.2 0.1 0.0 17 H pz 0.0 0.0 0.0 6.1 0.5 0.7 17 H px 0.0 0.8 0.5 0.6 0.3 0.5 17 H py 0.1 0.5 0.1 1.0 0.8 0.4 18 H pz 0.1 0.0 0.3 2.6 0.0 3.6 18 H px 0.0 0.5 0.3 7.8 0.7 0.0 18 H py 0.4 0.0 0.0 0.0 0.5 0.3 19 H s 0.0 0.0 0.0 0.2 0.0 0.1 19 H pz 0.1 0.0 0.0 1.7 0.0 1.5 19 H px 0.0 2.1 1.9 0.0 0.1 0.2 19 H py 0.0 0.4 0.0 0.0 1.2 0.8 20 H s 0.0 0.1 0.1 0.0 0.0 0.2 20 H pz 0.1 0.0 0.0 0.0 0.3 0.6 20 H px 0.1 0.1 0.1 4.7 0.2 3.0 20 H py 0.1 0.8 0.2 0.0 0.2 0.2 21 H s 0.0 0.1 0.0 0.1 0.0 0.0 21 H pz 0.1 0.1 0.3 0.1 0.0 0.3 21 H px 0.1 0.4 0.2 0.2 0.0 0.2 21 H py 0.5 1.1 1.5 3.6 0.0 5.8 22 H pz 0.1 0.8 1.3 0.8 0.0 0.6 22 H px 0.2 0.6 0.4 0.2 0.0 0.5 22 H py 0.1 0.7 0.7 0.5 0.0 0.8 23 H pz 0.0 0.6 0.6 0.1 0.6 0.3 23 H px 0.7 0.3 0.2 0.0 0.8 0.7 23 H py 0.2 1.5 0.0 0.3 0.3 0.3 24 H pz 0.0 0.6 0.7 0.0 0.1 0.0 24 H px 2.9 1.9 1.9 0.0 0.0 0.0 24 H py 0.1 0.1 0.0 0.0 0.8 0.6 25 H pz 0.0 0.1 0.0 0.0 0.4 0.1 25 H px 2.8 3.0 0.0 0.0 0.1 0.0 25 H py 0.3 0.0 0.0 0.0 0.1 0.0 26 H pz 0.3 0.0 0.0 0.1 0.2 0.0 26 H px 5.7 0.0 0.2 0.7 0.0 0.0 27 H pz 0.0 0.9 0.0 0.3 0.4 0.5 27 H px 4.0 1.8 0.0 0.1 0.0 0.1 27 H py 0.1 0.2 0.0 0.1 0.1 0.7 28 H pz 1.0 2.9 0.5 0.0 0.1 0.3 28 H px 0.3 4.0 2.5 0.0 0.0 0.0 28 H py 0.3 0.0 4.0 0.0 0.3 0.9 29 H s 0.1 0.2 0.3 0.0 0.0 0.0 29 H pz 0.5 0.6 0.3 0.0 0.8 1.2 29 H px 0.1 1.4 0.1 0.0 0.2 0.2 29 H py 0.2 0.0 2.5 0.0 0.7 0.4 30 H s 0.0 0.0 0.1 0.0 0.0 0.0 30 H pz 0.9 1.7 6.4 0.0 0.2 0.1 30 H px 0.3 0.0 1.4 0.0 0.4 0.4 30 H py 0.0 0.2 0.9 0.1 0.6 1.4 31 H s 0.0 0.1 0.2 0.0 0.0 0.0 31 H pz 0.2 0.0 0.0 0.0 0.1 0.5 31 H px 0.7 0.3 8.1 0.0 0.5 0.8 31 H py 0.0 1.0 0.0 0.1 0.6 0.9 32 H s 0.1 0.0 0.0 0.0 0.0 0.0 32 H pz 2.9 0.1 0.5 0.0 0.1 0.0 32 H px 0.2 0.1 0.0 0.0 0.0 0.0 32 H py 0.1 0.7 0.0 0.0 0.1 0.0 246 247 248 249 250 251 2.31939 2.33639 2.34427 2.35134 2.36337 2.39293 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.5 0.7 0.1 0.5 0 C pz 0.1 0.0 0.2 0.3 0.1 0.0 0 C px 0.0 0.0 0.1 0.2 0.0 0.0 0 C dz2 0.3 0.0 0.9 1.9 0.2 0.2 0 C dxz 0.8 0.2 1.6 2.5 0.1 0.0 0 C dyz 0.8 0.1 1.5 1.4 0.1 0.3 0 C dx2y2 0.1 0.0 0.5 0.1 1.2 0.7 0 C dxy 0.0 0.0 0.0 0.2 0.7 0.0 1 C s 0.0 0.0 0.2 0.2 0.5 0.0 1 C pz 0.3 0.2 0.2 0.3 0.0 0.0 1 C px 0.0 0.0 0.1 0.4 0.2 0.1 1 C py 0.1 0.0 0.0 0.1 0.1 0.0 1 C dz2 0.1 0.0 0.0 0.0 0.0 0.1 1 C dxz 1.3 0.1 1.2 1.5 0.3 0.0 1 C dyz 0.6 0.0 0.1 0.2 0.4 0.0 1 C dx2y2 0.1 0.0 0.1 0.2 0.1 0.5 1 C dxy 0.0 0.0 0.0 0.1 0.4 0.0 2 C s 0.6 0.2 1.3 1.4 0.3 0.1 2 C pz 0.1 0.0 0.2 0.2 0.2 0.0 2 C px 0.3 0.1 0.1 0.1 0.0 0.1 2 C dz2 1.4 0.2 2.2 1.7 1.3 0.0 2 C dxz 2.2 0.6 1.8 2.5 0.1 0.7 2 C dyz 0.0 0.0 0.8 0.4 1.7 0.9 2 C dx2y2 0.6 0.2 0.4 0.7 0.2 0.2 2 C dxy 0.0 0.2 0.3 0.4 0.0 0.1 3 C s 1.5 0.1 0.1 0.1 0.6 0.7 3 C pz 0.5 0.2 0.1 0.0 0.1 0.0 3 C px 0.1 0.1 0.1 0.2 0.0 0.3 3 C py 0.3 0.1 0.2 0.4 0.3 0.4 3 C dz2 1.1 0.0 0.6 0.7 0.9 3.7 3 C dxz 0.7 0.1 0.6 0.5 0.1 0.1 3 C dyz 0.6 0.2 1.4 1.0 0.4 0.6 3 C dx2y2 0.1 0.1 0.1 0.2 5.9 0.0 3 C dxy 0.3 0.5 0.0 0.0 0.5 0.5 4 C s 0.0 0.1 0.1 0.3 0.9 0.1 4 C pz 0.1 0.2 0.1 0.1 0.3 0.1 4 C px 0.7 0.0 0.0 0.3 0.8 0.0 4 C py 0.0 0.1 0.1 0.3 0.2 0.0 4 C dz2 2.2 0.4 0.0 0.6 0.4 0.4 4 C dxz 1.3 0.4 0.0 0.0 1.9 0.0 4 C dyz 0.7 0.3 0.2 0.1 0.8 0.2 4 C dx2y2 0.4 0.2 0.1 0.2 1.5 0.8 4 C dxy 1.2 0.8 1.1 1.8 0.7 0.8 5 C s 0.1 0.0 0.0 0.0 0.1 0.1 5 C pz 0.0 0.0 0.1 0.1 0.1 0.3 5 C px 0.2 0.0 0.2 0.5 0.4 0.1 5 C dz2 0.0 0.3 1.5 2.2 3.3 0.7 5 C dxz 0.6 2.4 1.6 1.7 1.5 0.0 5 C dyz 1.4 0.8 1.4 4.9 0.2 0.1 5 C dx2y2 2.1 0.0 1.0 2.9 0.0 1.1 5 C dxy 0.1 15.6 6.2 0.4 0.3 0.3 6 C s 0.1 0.0 0.0 0.0 0.0 0.0 6 C pz 0.2 0.0 0.1 0.6 0.9 0.0 6 C px 0.3 0.0 0.1 0.3 0.3 0.1 6 C py 0.1 0.1 0.1 0.1 0.1 0.0 6 C dz2 0.1 0.6 4.2 3.9 3.3 0.0 6 C dxz 0.0 3.5 0.9 0.1 0.4 0.2 6 C dyz 6.6 0.0 4.1 0.4 0.1 0.0 6 C dx2y2 1.3 1.0 0.9 0.0 0.1 0.0 6 C dxy 1.4 11.6 6.5 2.2 0.0 0.5 7 C s 0.3 0.1 0.1 0.4 0.5 0.0 7 C pz 0.1 0.1 0.1 0.3 0.2 0.0 7 C px 0.5 0.0 0.0 0.3 0.9 0.1 7 C py 0.0 0.2 0.1 0.1 0.2 0.0 7 C dz2 0.2 0.0 1.1 0.4 0.0 0.0 7 C dxz 1.0 0.4 0.4 0.8 0.0 0.1 7 C dyz 0.6 0.0 0.7 1.1 0.7 0.3 7 C dx2y2 4.9 0.2 0.9 0.3 0.1 1.0 7 C dxy 2.7 2.5 0.0 0.1 4.0 0.0 8 C pz 0.2 0.1 0.0 0.1 0.0 0.0 8 C px 0.4 0.1 0.1 0.1 0.1 0.2 8 C py 0.2 0.0 0.0 0.0 0.0 0.0 8 C dz2 0.3 0.4 2.2 5.8 0.0 0.1 8 C dxz 0.2 3.9 0.9 0.0 2.6 0.1 8 C dyz 0.3 0.6 3.5 0.7 3.7 0.2 8 C dx2y2 0.0 0.2 1.5 0.8 1.9 0.1 8 C dxy 0.4 16.7 0.2 3.5 0.2 0.1 9 C s 0.0 0.0 0.0 0.0 0.1 0.1 9 C pz 0.1 0.1 0.1 0.3 1.0 0.0 9 C px 0.1 0.1 0.0 0.1 0.3 0.1 9 C py 0.0 0.0 0.0 0.1 0.2 0.0 9 C dz2 0.9 0.0 5.2 0.0 2.4 0.2 9 C dxz 0.2 3.1 0.1 1.3 0.0 0.4 9 C dyz 0.3 0.1 2.4 2.3 0.4 0.8 9 C dx2y2 1.1 0.4 0.5 0.6 0.2 0.0 9 C dxy 2.4 14.3 1.8 2.5 1.6 0.1 10 C s 0.7 0.2 0.0 0.1 0.4 0.0 10 C pz 0.1 0.0 0.0 0.1 0.0 0.2 10 C px 0.0 0.0 0.0 0.0 0.1 0.3 10 C py 0.5 0.5 0.0 0.1 0.7 0.6 10 C dz2 2.8 0.1 0.0 0.4 0.4 0.0 10 C dxz 0.4 0.2 0.0 0.0 0.2 1.2 10 C dyz 0.7 0.1 0.1 0.2 0.1 0.3 10 C dx2y2 0.7 0.1 0.0 0.2 1.1 0.0 10 C dxy 1.2 0.0 0.0 0.2 0.4 2.7 11 C s 0.1 0.4 0.1 0.0 2.3 1.3 11 C pz 0.3 0.1 0.0 0.1 0.0 0.3 11 C px 0.1 0.0 0.0 0.0 0.1 1.4 11 C py 0.0 0.2 0.0 0.0 0.2 0.0 11 C dz2 0.1 0.0 0.1 0.0 2.4 2.6 11 C dxz 2.3 0.3 0.2 0.7 0.2 3.0 11 C dyz 0.2 0.1 0.0 0.0 0.3 0.4 11 C dx2y2 0.0 0.7 0.1 0.0 2.1 0.6 11 C dxy 0.0 0.7 0.0 0.1 0.2 11.3 12 C s 0.5 0.0 0.0 0.3 0.1 0.9 12 C px 0.1 0.0 0.0 0.1 0.0 0.0 12 C py 0.2 0.2 0.0 0.1 0.0 0.5 12 C dz2 2.2 0.0 0.2 0.3 0.3 8.1 12 C dxz 4.0 0.0 0.1 0.9 0.0 1.9 12 C dyz 0.4 0.6 0.3 0.0 1.2 1.1 12 C dx2y2 0.2 0.2 0.0 0.0 0.0 0.4 12 C dxy 0.2 0.1 0.0 0.1 0.2 0.1 13 O s 0.5 0.3 0.1 0.0 0.3 1.0 13 O pz 0.5 0.0 0.1 0.0 0.2 0.9 13 O py 0.3 0.0 0.0 0.1 0.1 0.9 13 O dz2 0.0 0.0 0.0 0.0 0.0 0.3 13 O dyz 0.6 0.0 0.2 0.2 0.0 1.7 13 O dx2y2 0.7 0.0 0.0 0.0 0.0 0.8 13 O dxy 0.5 0.0 0.0 0.2 0.1 0.2 14 O s 0.2 0.1 0.1 0.0 0.0 0.5 14 O pz 0.4 0.0 0.1 0.0 0.1 0.4 14 O py 0.0 0.0 0.0 0.0 0.0 0.1 14 O dz2 0.2 0.0 0.1 0.0 0.1 0.4 14 O dxz 0.0 0.0 0.0 0.0 0.0 0.4 14 O dyz 0.0 0.3 0.1 0.0 0.5 0.3 14 O dx2y2 0.1 0.0 0.1 0.0 0.1 0.4 14 O dxy 0.1 0.0 0.0 0.0 0.0 0.1 15 H pz 0.0 0.0 0.6 1.3 0.0 0.2 15 H py 0.1 0.0 0.0 0.2 0.8 0.2 16 H pz 0.1 0.0 0.6 1.0 0.0 0.3 16 H px 0.0 0.0 0.6 0.9 0.0 0.0 16 H py 0.4 0.0 0.8 0.5 0.3 0.1 17 H pz 0.8 0.0 1.6 1.9 0.0 0.1 17 H px 0.0 0.0 0.2 0.1 0.2 0.0 17 H py 0.0 0.0 0.3 0.2 0.3 0.4 18 H pz 0.2 0.2 0.3 0.3 0.3 0.0 18 H px 0.0 0.0 0.3 0.8 0.0 0.0 18 H py 1.0 0.2 0.1 0.4 1.7 0.0 19 H pz 0.1 0.1 0.0 0.0 0.0 0.0 19 H px 1.9 0.4 1.6 1.7 0.0 0.2 19 H py 0.0 0.0 0.6 0.4 1.6 0.3 20 H pz 0.1 0.0 0.6 0.5 0.8 0.3 20 H px 1.0 0.5 1.1 1.2 0.0 0.1 20 H py 0.0 0.0 0.3 0.3 0.2 0.0 21 H pz 1.0 0.3 1.0 1.0 0.2 0.1 21 H px 1.2 0.2 1.4 1.4 0.1 0.0 21 H py 0.0 0.1 0.2 0.1 0.1 0.0 22 H s 0.2 0.0 0.0 0.0 0.1 0.1 22 H pz 1.8 0.0 0.3 0.9 0.5 2.0 22 H px 0.2 0.2 0.0 0.1 1.4 0.4 22 H py 0.1 0.0 0.8 0.4 1.2 0.7 23 H pz 1.0 0.1 0.9 1.0 0.7 2.4 23 H px 0.4 0.5 0.0 0.2 0.7 0.2 23 H py 0.3 0.1 0.0 0.0 0.9 0.2 24 H pz 0.1 0.0 0.5 0.1 1.3 0.5 24 H px 0.2 0.0 0.2 1.2 0.7 0.3 24 H py 0.3 0.2 2.2 2.3 0.0 0.1 25 H pz 0.7 0.0 0.5 1.2 0.9 0.3 25 H px 0.1 0.0 0.4 0.3 0.1 0.2 25 H py 1.0 0.3 3.1 0.7 0.0 0.0 26 H s 0.1 0.0 0.0 0.0 0.0 0.0 26 H pz 1.4 0.1 0.2 1.8 0.0 0.0 26 H px 0.0 0.2 0.4 0.3 0.6 0.0 26 H py 0.4 0.1 1.6 1.0 1.9 0.2 27 H s 0.0 0.0 0.0 0.0 0.1 0.0 27 H pz 0.0 0.2 0.7 0.0 1.2 0.0 27 H px 0.4 0.1 0.0 0.0 0.3 0.0 27 H py 0.6 0.4 1.9 1.4 0.0 0.6 28 H pz 0.0 0.0 0.0 0.0 0.0 0.4 28 H px 1.6 0.0 0.0 0.2 0.3 0.1 28 H py 0.0 0.7 0.0 0.0 1.1 0.5 29 H pz 0.1 0.5 0.2 0.0 2.4 0.6 29 H px 0.4 0.2 0.2 0.2 0.0 7.5 29 H py 0.0 0.2 0.0 0.0 0.2 0.2 30 H s 0.0 0.0 0.0 0.0 0.0 0.4 30 H pz 1.2 0.3 0.1 0.3 0.0 1.4 30 H px 0.3 0.2 0.0 0.0 1.0 1.8 30 H py 0.1 0.6 0.0 0.0 0.6 1.9 31 H s 0.0 0.0 0.0 0.0 0.1 0.0 31 H pz 0.1 0.1 0.0 0.0 2.0 0.2 31 H px 0.4 0.7 0.0 0.1 0.3 1.6 31 H py 0.0 0.3 0.1 0.0 0.5 0.7 32 H s 0.1 0.0 0.0 0.0 0.0 0.2 32 H pz 1.3 0.0 0.2 0.1 0.1 2.1 32 H px 0.2 0.0 0.0 0.0 0.0 0.3 32 H py 0.3 0.1 0.0 0.0 0.0 0.0 252 253 254 255 256 257 2.40612 2.41914 2.44039 2.46524 2.47975 2.50174 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 5.8 0.1 0.8 0.3 0.0 1.2 0 C pz 0.4 0.2 0.2 0.1 0.0 0.2 0 C px 0.2 0.0 0.1 0.0 0.0 0.1 0 C py 0.1 1.2 0.0 0.4 0.0 0.0 0 C dz2 1.1 5.8 0.0 2.3 0.1 0.0 0 C dxz 0.5 1.7 1.0 0.3 0.0 4.4 0 C dyz 2.8 0.4 1.7 0.8 0.2 7.3 0 C dx2y2 8.2 2.6 1.3 0.1 0.0 0.0 0 C dxy 0.2 4.7 0.0 2.0 0.1 0.4 1 C s 0.3 0.4 0.3 0.3 0.0 0.6 1 C pz 0.4 0.0 0.3 0.4 0.0 0.7 1 C px 0.5 0.3 0.0 0.0 0.0 0.5 1 C py 0.2 0.8 0.4 0.2 0.0 0.7 1 C dz2 0.3 3.3 0.1 0.0 0.0 0.1 1 C dxz 0.1 0.2 0.1 0.0 0.0 0.3 1 C dyz 0.0 2.1 0.1 0.0 0.0 0.0 1 C dx2y2 5.3 1.0 1.4 0.3 0.0 2.8 1 C dxy 0.0 0.2 0.1 0.0 0.0 0.0 2 C s 0.4 3.5 0.0 0.0 0.0 0.2 2 C pz 0.0 0.2 0.1 0.0 0.0 0.1 2 C px 0.4 0.5 0.1 0.4 0.0 0.0 2 C py 0.1 0.0 0.4 0.1 0.0 0.2 2 C dz2 0.1 5.2 0.3 0.0 0.0 1.1 2 C dxz 4.7 0.0 1.3 3.3 0.0 1.1 2 C dyz 4.2 3.0 0.2 1.0 0.0 0.9 2 C dx2y2 2.0 1.4 0.2 1.0 0.0 0.1 2 C dxy 0.2 2.4 1.2 0.3 0.2 6.4 3 C s 0.2 0.8 0.1 0.0 0.1 0.0 3 C pz 0.1 0.1 0.3 0.0 0.0 0.0 3 C px 0.9 0.8 0.2 0.4 0.0 0.9 3 C py 0.0 0.1 0.6 0.0 0.0 0.1 3 C dz2 3.1 0.6 4.1 0.7 0.0 3.3 3 C dxz 0.0 0.0 1.0 3.2 0.1 1.0 3 C dyz 1.3 1.5 0.1 1.9 0.1 0.3 3 C dx2y2 0.0 0.1 0.3 0.3 0.0 0.1 3 C dxy 1.2 0.0 1.8 2.3 0.0 2.5 4 C s 0.1 0.0 0.6 0.1 0.1 0.3 4 C pz 0.1 0.5 0.0 1.3 0.0 0.2 4 C px 0.0 0.0 0.1 0.0 0.1 0.1 4 C py 0.0 0.2 0.0 0.2 0.0 0.0 4 C dxz 0.2 2.7 0.4 3.9 0.1 1.5 4 C dyz 0.2 0.0 0.9 0.0 1.5 0.4 4 C dx2y2 0.0 0.2 0.7 0.5 0.2 0.3 4 C dxy 0.4 0.7 0.4 2.0 0.1 2.3 5 C s 0.0 0.1 0.0 0.0 0.0 0.0 5 C pz 0.1 0.7 0.1 1.2 0.0 0.0 5 C px 0.2 0.5 0.0 0.2 0.4 0.1 5 C py 0.0 0.1 0.0 0.3 0.0 0.0 5 C dz2 0.0 0.1 1.7 0.2 0.1 1.5 5 C dxz 0.3 0.0 0.0 1.2 0.2 0.0 5 C dyz 0.5 0.0 0.4 0.5 0.0 0.3 5 C dx2y2 0.0 0.1 1.0 0.0 0.0 0.1 5 C dxy 0.1 0.0 0.6 0.1 0.2 0.0 6 C pz 0.1 0.2 0.2 0.7 0.2 0.2 6 C px 0.0 0.2 0.0 0.1 0.3 0.0 6 C py 0.0 0.1 0.1 0.2 0.0 0.0 6 C dz2 0.0 0.4 0.7 1.0 0.0 0.1 6 C dxz 0.1 0.4 0.3 1.2 0.0 0.1 6 C dyz 0.5 0.3 1.9 0.9 0.0 0.1 6 C dx2y2 0.0 0.1 0.1 0.2 0.9 0.0 6 C dxy 0.0 0.1 0.5 0.1 0.3 0.0 7 C s 0.3 0.1 0.8 0.4 1.4 0.2 7 C pz 0.0 0.5 0.0 1.2 0.4 0.1 7 C px 0.0 0.0 0.0 0.0 0.3 0.1 7 C py 0.0 0.1 0.1 0.3 0.0 0.0 7 C dz2 0.0 0.0 0.3 0.1 0.2 0.1 7 C dxz 0.1 1.8 0.4 7.2 0.1 0.0 7 C dyz 0.5 0.0 1.4 0.0 0.7 0.0 7 C dx2y2 0.6 0.1 2.4 1.0 2.2 0.7 7 C dxy 0.4 0.1 0.9 0.8 0.1 1.6 8 C s 0.0 0.0 0.1 0.1 0.2 0.0 8 C pz 0.1 0.5 0.1 1.8 0.2 0.0 8 C px 0.0 0.2 0.2 0.4 0.3 0.3 8 C py 0.0 0.1 0.0 0.4 0.0 0.0 8 C dz2 0.5 0.2 3.1 0.1 0.2 0.0 8 C dxz 0.1 0.2 0.1 0.6 0.5 0.1 8 C dyz 0.1 0.0 0.6 0.0 0.9 0.1 8 C dx2y2 0.0 0.0 1.6 0.0 0.1 0.0 8 C dxy 0.0 0.3 0.2 0.0 0.3 0.3 9 C s 0.0 0.0 0.0 0.0 0.4 0.0 9 C pz 0.0 0.4 0.2 0.8 0.0 0.1 9 C px 0.0 0.1 0.1 0.2 0.1 0.1 9 C py 0.0 0.1 0.1 0.2 0.0 0.1 9 C dz2 0.2 0.1 0.3 1.2 0.1 0.5 9 C dxz 0.1 0.2 0.4 1.4 0.0 0.0 9 C dyz 0.0 0.1 2.1 1.9 0.0 0.4 9 C dx2y2 0.2 0.0 0.2 0.7 0.4 0.6 9 C dxy 0.1 0.3 0.2 0.0 0.2 0.3 10 C s 0.0 0.0 0.1 0.3 0.6 0.0 10 C pz 0.0 0.0 0.1 0.1 0.6 0.2 10 C px 0.1 0.0 0.5 0.0 0.1 0.2 10 C py 0.1 0.0 0.4 0.1 0.0 0.0 10 C dz2 0.1 0.1 0.0 0.0 13.8 0.1 10 C dxz 0.1 0.8 0.1 2.5 3.2 0.8 10 C dyz 0.1 0.1 0.0 0.0 0.2 0.1 10 C dx2y2 0.0 0.0 0.8 0.1 0.5 0.9 10 C dxy 0.6 0.2 0.4 0.1 0.6 2.2 11 C s 0.0 0.1 1.9 0.1 2.8 1.7 11 C pz 0.0 0.1 0.0 0.2 0.0 0.0 11 C px 0.5 0.1 0.3 0.1 0.1 0.1 11 C py 0.1 0.0 0.2 0.0 0.1 0.0 11 C dz2 2.2 0.0 7.4 0.0 0.0 2.7 11 C dxz 0.2 0.1 0.0 0.7 3.7 1.5 11 C dyz 0.1 0.0 0.2 0.4 1.0 0.2 11 C dx2y2 0.0 0.1 0.9 0.0 0.8 0.1 11 C dxy 3.3 0.2 4.5 0.5 1.8 1.3 12 C s 0.1 0.0 0.0 0.0 0.1 0.0 12 C pz 0.0 0.0 0.0 0.0 0.5 0.0 12 C px 0.0 0.0 0.0 0.0 0.2 0.0 12 C py 0.1 0.0 0.0 0.0 0.1 0.0 12 C dz2 1.4 0.0 0.0 0.3 3.3 0.2 12 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 12 C dyz 0.2 0.1 0.0 0.0 8.5 0.0 12 C dx2y2 0.1 0.1 0.0 0.2 0.0 0.1 12 C dxy 0.1 0.0 0.0 0.0 1.1 0.0 13 O s 0.1 0.0 0.0 0.0 1.5 0.0 13 O pz 0.1 0.0 0.0 0.0 1.2 0.0 13 O px 0.0 0.0 0.0 0.0 0.1 0.0 13 O py 0.1 0.0 0.0 0.0 0.6 0.0 13 O dxz 0.0 0.0 0.0 0.0 1.1 0.0 13 O dyz 0.4 0.2 0.0 0.1 2.1 0.0 13 O dx2y2 0.0 0.2 0.2 1.0 0.3 0.1 13 O dxy 0.1 0.0 0.0 0.3 3.0 0.3 14 O s 0.1 0.0 0.0 0.0 0.2 0.0 14 O pz 0.1 0.0 0.0 0.0 0.3 0.0 14 O py 0.0 0.0 0.0 0.0 0.3 0.0 14 O dz2 0.1 0.0 0.0 0.0 2.6 0.0 14 O dxz 0.1 0.0 0.0 0.0 0.7 0.0 14 O dyz 0.1 0.1 0.0 0.0 6.3 0.0 14 O dx2y2 0.1 0.1 0.0 0.0 0.7 0.0 14 O dxy 0.1 0.0 0.0 0.0 0.2 0.0 15 H s 0.5 0.0 0.1 0.0 0.0 0.2 15 H pz 1.7 3.2 0.1 1.5 0.1 0.7 15 H px 0.1 0.0 0.2 0.1 0.0 2.0 15 H py 4.2 3.2 1.5 0.6 0.0 0.0 16 H s 0.1 0.0 0.0 0.1 0.0 0.1 16 H pz 3.1 0.2 0.3 1.0 0.1 0.1 16 H px 0.0 0.7 0.0 0.2 0.0 0.3 16 H py 0.1 3.4 0.0 0.9 0.1 1.5 17 H s 0.2 0.1 0.1 0.0 0.0 0.0 17 H pz 1.1 0.1 0.8 0.0 0.0 3.1 17 H px 0.4 0.9 0.0 0.5 0.0 0.1 17 H py 4.8 0.3 1.0 0.0 0.0 0.2 18 H s 0.1 0.2 0.3 0.2 0.0 0.8 18 H pz 0.1 0.9 0.5 0.5 0.0 3.3 18 H px 0.3 0.0 0.3 0.4 0.0 2.4 18 H py 0.9 1.6 2.7 1.0 0.0 1.0 19 H s 0.0 0.3 0.1 0.0 0.0 0.0 19 H pz 0.0 0.0 0.0 0.0 0.0 0.3 19 H px 2.3 0.1 1.4 1.3 0.0 1.1 19 H py 1.9 5.0 0.0 0.9 0.0 0.0 20 H s 0.0 0.2 0.0 0.0 0.0 0.0 20 H pz 1.3 1.3 0.0 0.6 0.0 0.1 20 H px 0.3 0.5 0.1 0.6 0.1 0.7 20 H py 0.3 4.0 0.0 0.2 0.0 0.2 21 H pz 1.0 0.2 0.7 0.6 0.0 0.3 21 H px 0.1 1.2 0.0 0.1 0.0 0.4 21 H py 0.5 0.3 0.9 0.0 0.0 2.6 22 H pz 0.8 1.1 0.7 0.1 0.0 0.4 22 H px 1.3 0.1 0.4 0.0 0.0 2.5 22 H py 0.3 0.3 1.5 1.1 0.0 0.3 23 H s 0.0 0.2 0.0 0.0 0.0 0.0 23 H pz 0.9 1.5 1.7 0.3 0.1 1.0 23 H px 1.4 0.0 0.2 3.0 0.3 1.3 23 H py 0.0 0.4 1.9 0.1 0.1 0.1 24 H s 0.0 0.1 0.0 0.3 0.0 0.0 24 H pz 0.0 0.1 0.1 0.6 0.2 0.0 24 H px 0.0 0.9 0.0 2.4 0.0 0.1 24 H py 0.1 0.0 0.5 0.1 0.0 0.3 25 H s 0.0 0.1 0.1 0.1 0.2 0.0 25 H pz 0.0 0.0 0.0 0.0 0.4 0.1 25 H px 0.0 1.1 0.2 1.9 0.2 0.1 25 H py 0.1 0.0 1.1 0.0 0.0 0.0 26 H s 0.0 0.1 0.0 0.3 0.0 0.0 26 H pz 0.1 0.0 0.9 0.6 0.0 0.2 26 H px 0.1 1.4 0.0 2.5 0.0 0.2 26 H py 0.0 0.2 0.5 0.3 0.0 0.0 27 H s 0.0 0.0 0.0 0.3 0.0 0.0 27 H pz 0.1 0.0 0.1 0.1 0.1 0.1 27 H px 0.0 0.8 0.1 3.0 0.0 0.3 27 H py 0.0 0.0 0.7 0.0 0.0 0.2 28 H s 0.0 0.0 0.1 0.1 0.1 0.1 28 H pz 0.4 0.0 0.1 0.3 3.8 0.0 28 H px 0.0 0.5 0.0 1.5 0.6 0.2 28 H py 0.0 0.0 0.9 0.0 0.0 0.6 29 H s 0.0 0.0 0.1 0.0 0.2 0.0 29 H pz 0.8 0.1 3.7 0.2 1.1 1.0 29 H px 1.6 0.4 0.7 1.0 2.6 0.0 29 H py 0.2 0.0 0.5 0.0 0.0 0.2 30 H s 0.1 0.0 0.0 0.0 0.0 0.3 30 H pz 0.1 0.1 0.0 0.5 1.0 0.5 30 H px 0.2 0.2 0.8 0.3 0.5 1.9 30 H py 0.3 0.0 0.3 0.1 0.5 0.2 31 H s 0.0 0.0 0.2 0.1 0.3 0.1 31 H pz 0.7 0.0 3.8 0.1 2.5 1.8 31 H px 0.4 0.0 0.2 0.1 0.1 0.2 31 H py 0.5 0.0 1.1 0.0 1.0 0.0 32 H s 0.0 0.0 0.0 0.0 0.2 0.0 32 H pz 0.4 0.0 0.0 0.0 1.5 0.0 32 H py 0.0 0.0 0.0 0.0 1.1 0.0 258 259 260 261 262 263 2.51868 2.54425 2.55964 2.58340 2.59014 2.61136 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.4 1.5 0.0 2.8 1.3 1.7 0 C pz 0.1 0.0 0.0 0.0 0.1 0.5 0 C py 0.1 0.0 0.0 0.2 0.0 0.2 0 C dz2 1.8 0.3 0.1 0.8 0.1 0.1 0 C dxz 0.4 1.9 0.2 1.7 0.7 3.1 0 C dyz 1.5 1.0 0.0 5.0 0.4 7.2 0 C dx2y2 1.0 0.6 0.1 0.0 0.5 0.0 0 C dxy 4.8 0.5 0.4 1.6 0.2 0.8 1 C s 0.1 0.3 0.0 0.1 0.1 0.1 1 C pz 0.0 0.1 0.0 0.2 0.1 0.0 1 C px 0.2 0.2 0.0 0.3 0.0 0.1 1 C py 0.2 0.0 0.0 0.0 0.1 0.0 1 C dz2 4.8 0.2 1.9 8.2 0.8 0.1 1 C dxz 0.4 0.5 0.0 0.2 1.4 6.2 1 C dyz 2.0 0.0 0.2 0.0 0.2 8.1 1 C dx2y2 2.1 1.4 0.5 1.8 3.5 0.3 1 C dxy 0.2 0.3 0.0 2.7 0.6 2.0 2 C s 2.0 0.4 0.8 3.6 0.0 0.3 2 C pz 0.0 0.0 0.0 0.5 0.0 0.0 2 C px 0.0 0.1 0.0 0.1 0.2 0.2 2 C py 0.0 0.0 0.0 0.0 0.0 0.6 2 C dz2 0.0 0.3 0.2 2.7 0.4 0.2 2 C dxz 0.1 0.0 0.0 2.4 0.2 7.5 2 C dyz 1.1 0.0 0.1 0.4 0.0 5.9 2 C dx2y2 0.0 0.2 0.1 2.8 0.9 0.7 2 C dxy 2.7 0.7 1.1 10.6 2.6 3.6 3 C s 2.9 1.0 0.2 1.0 1.2 1.4 3 C pz 0.1 0.0 0.0 0.0 0.0 0.7 3 C px 0.1 0.3 0.0 0.3 0.5 0.0 3 C py 0.2 0.3 0.0 0.1 0.4 0.0 3 C dz2 0.6 0.0 0.2 0.7 2.9 0.0 3 C dxz 1.0 0.0 0.8 0.0 3.1 2.6 3 C dyz 0.3 0.1 0.3 0.6 0.2 3.2 3 C dx2y2 6.1 1.2 0.4 1.1 0.7 1.5 3 C dxy 0.0 0.4 0.0 0.2 2.9 0.0 4 C s 2.2 0.2 0.4 1.0 1.5 0.0 4 C pz 0.2 0.0 0.0 0.1 0.0 0.1 4 C px 0.1 0.2 0.1 0.1 0.0 0.1 4 C py 0.0 0.0 0.0 0.1 0.0 0.0 4 C dz2 0.3 0.6 0.8 0.5 3.1 0.5 4 C dxz 0.3 0.3 0.1 0.1 1.7 0.0 4 C dyz 2.0 0.1 0.1 0.1 2.9 0.1 4 C dx2y2 4.9 2.0 0.8 2.4 0.2 0.9 4 C dxy 0.4 0.0 0.3 0.1 5.1 0.7 5 C s 0.3 0.0 0.0 0.3 0.9 0.2 5 C pz 0.3 0.0 0.0 0.2 0.0 0.1 5 C px 0.0 0.3 0.2 0.0 0.5 0.5 5 C dz2 0.2 1.2 0.0 0.1 2.0 1.0 5 C dxz 1.6 0.0 0.4 0.0 0.1 0.0 5 C dyz 1.0 0.3 1.1 0.1 2.1 0.1 5 C dx2y2 0.3 0.1 0.1 0.4 0.8 0.0 5 C dxy 0.1 0.9 0.4 0.0 0.0 0.0 6 C s 0.2 0.1 0.0 0.1 0.5 0.3 6 C pz 0.2 0.0 0.3 0.0 0.0 0.0 6 C px 0.3 0.1 0.2 0.0 1.0 0.0 6 C dz2 0.5 1.9 0.1 0.0 0.3 0.4 6 C dxz 0.0 0.0 0.0 0.1 0.1 0.0 6 C dyz 0.1 1.6 0.4 0.2 0.0 0.1 6 C dx2y2 0.0 1.2 0.6 0.1 1.8 0.1 6 C dxy 0.6 1.2 0.0 0.2 0.0 0.0 7 C s 0.5 0.1 0.9 0.1 1.3 0.0 7 C pz 0.0 0.0 0.1 0.0 0.0 0.0 7 C px 0.2 0.4 0.0 0.0 0.1 0.0 7 C dz2 1.3 0.1 0.0 0.0 1.8 0.3 7 C dxz 0.2 2.7 0.2 0.0 0.3 0.9 7 C dyz 0.8 0.0 0.7 0.0 6.4 0.0 7 C dx2y2 0.2 0.1 1.3 0.3 0.0 0.0 7 C dxy 0.7 8.0 2.1 0.1 0.0 0.0 8 C s 0.0 0.1 0.1 0.1 0.8 0.0 8 C pz 0.0 0.0 0.1 0.0 0.1 0.1 8 C px 0.2 0.2 0.2 0.0 0.5 0.1 8 C dz2 0.1 4.1 0.0 0.1 0.3 0.0 8 C dxz 0.1 0.2 1.1 0.0 0.3 0.1 8 C dyz 0.6 1.8 1.2 0.0 0.4 0.0 8 C dx2y2 0.0 0.1 0.0 0.6 1.2 0.1 8 C dxy 0.3 0.3 0.0 0.0 1.2 0.0 9 C s 0.1 0.0 0.2 0.1 0.7 0.1 9 C pz 0.4 0.1 0.1 0.1 0.0 0.1 9 C px 0.1 0.5 0.1 0.2 0.8 0.0 9 C dz2 0.0 1.0 0.0 0.0 0.8 0.6 9 C dxz 0.1 0.2 0.0 0.1 0.0 0.1 9 C dyz 0.1 0.7 0.0 0.3 0.0 0.0 9 C dx2y2 0.6 0.1 0.1 0.0 1.6 0.3 9 C dxy 0.0 0.2 0.7 0.1 1.9 0.2 10 C s 0.4 0.1 0.9 0.1 0.2 0.0 10 C pz 0.2 0.2 0.3 0.0 0.0 0.0 10 C px 0.1 0.3 0.0 0.0 0.0 0.0 10 C py 0.2 0.1 0.5 0.0 0.1 0.0 10 C dz2 1.5 1.7 2.8 0.1 0.1 0.0 10 C dxz 0.1 2.8 0.8 0.0 0.0 0.4 10 C dyz 0.3 0.6 1.3 0.0 0.2 0.0 10 C dx2y2 0.4 2.1 7.6 0.1 0.4 0.0 10 C dxy 0.0 3.4 1.6 0.1 0.9 0.0 11 C s 0.5 1.9 6.5 0.2 0.0 0.0 11 C pz 0.1 0.3 0.2 0.0 0.0 0.0 11 C px 0.0 0.3 0.0 0.0 0.0 0.0 11 C py 0.0 0.0 0.2 0.0 0.0 0.0 11 C dz2 0.7 2.0 1.8 0.0 0.5 0.1 11 C dxz 4.2 4.4 11.6 0.1 0.2 0.1 11 C dyz 1.2 0.8 3.5 0.0 0.1 0.0 11 C dxy 0.3 0.5 0.4 0.0 1.5 0.1 12 C s 0.0 0.0 0.1 0.0 0.0 0.0 12 C pz 0.0 0.0 0.1 0.0 0.0 0.0 12 C px 0.0 0.1 0.0 0.0 0.0 0.0 12 C py 0.0 0.0 0.1 0.0 0.0 0.0 12 C dz2 0.0 0.2 0.1 0.0 0.2 0.0 12 C dxz 0.1 0.2 0.1 0.0 0.1 0.0 12 C dyz 0.1 0.0 0.2 0.0 0.1 0.0 12 C dx2y2 0.0 0.3 0.1 0.0 0.0 0.0 13 O s 0.0 0.0 0.2 0.0 0.0 0.0 13 O dz2 0.0 0.0 0.0 0.0 0.1 0.0 13 O dyz 0.0 0.3 0.0 0.0 0.4 0.1 13 O dx2y2 0.2 0.3 1.1 0.1 0.0 0.5 13 O dxy 0.1 3.5 0.0 0.0 0.1 0.4 14 O dz2 0.0 0.0 0.1 0.0 0.0 0.0 14 O dxz 0.0 0.1 0.0 0.0 0.0 0.0 14 O dyz 0.1 0.0 0.2 0.0 0.2 0.0 14 O dxy 0.1 0.0 0.3 0.0 0.0 0.0 15 H s 0.0 0.2 0.0 0.4 0.2 0.0 15 H pz 1.3 1.3 0.1 0.5 0.7 0.1 15 H px 0.2 0.7 0.0 3.0 0.6 1.4 15 H py 0.6 0.0 0.1 1.0 0.1 0.1 16 H s 0.2 0.1 0.0 0.3 0.0 0.5 16 H pz 1.7 0.5 0.1 0.9 0.2 2.6 16 H px 0.1 0.3 0.0 0.0 0.2 0.9 16 H py 0.8 0.1 0.0 2.3 0.0 0.2 17 H s 0.0 0.1 0.0 0.1 0.2 0.3 17 H pz 0.0 0.7 0.0 1.3 0.2 0.8 17 H px 0.8 0.8 0.1 0.1 0.6 0.3 17 H py 0.0 0.5 0.0 0.5 0.8 1.8 18 H s 0.0 0.2 0.0 0.1 0.0 0.0 18 H pz 0.4 0.8 0.2 2.8 0.7 0.0 18 H px 0.8 0.6 0.0 1.2 0.2 2.1 18 H py 1.4 0.1 0.4 0.0 0.4 0.0 19 H s 0.2 0.0 0.1 0.8 0.1 0.0 19 H pz 1.4 0.0 0.9 7.3 0.7 0.2 19 H px 0.0 0.0 0.0 1.1 0.0 1.8 19 H py 0.4 0.1 0.1 0.0 0.0 0.4 20 H s 0.1 0.0 0.1 0.2 0.0 0.4 20 H pz 0.0 0.0 0.0 0.6 0.0 3.0 20 H px 0.7 0.1 0.3 4.0 0.5 0.0 20 H py 0.7 0.1 0.3 0.3 0.0 2.1 21 H s 0.1 0.1 0.0 0.2 0.1 0.0 21 H pz 0.1 0.0 0.0 0.2 0.1 1.9 21 H px 0.4 0.6 0.2 1.5 0.3 0.0 21 H py 0.5 0.2 0.2 2.1 0.5 0.6 22 H s 0.2 0.1 0.0 0.1 0.2 0.6 22 H pz 1.1 0.6 0.0 0.0 0.6 1.8 22 H px 0.6 0.2 0.1 0.4 1.7 0.1 22 H py 0.3 0.0 0.0 0.4 0.1 2.4 23 H s 0.4 0.1 0.0 0.1 0.6 0.0 23 H pz 0.2 0.3 0.0 0.0 0.4 0.3 23 H px 0.1 0.1 0.0 0.4 0.6 0.1 23 H py 3.7 0.1 0.6 0.5 2.6 0.0 24 H s 0.0 0.1 0.0 0.2 0.1 0.4 24 H pz 0.1 1.1 0.0 0.8 1.2 0.7 24 H px 0.0 0.1 0.0 0.1 0.0 0.3 24 H py 0.2 0.1 0.0 0.3 0.0 0.4 25 H s 0.0 0.0 0.2 0.0 0.2 0.0 25 H pz 0.0 0.4 0.6 0.0 1.0 0.1 25 H px 0.0 0.0 0.3 0.0 0.0 0.0 25 H py 0.1 0.6 0.0 0.0 0.7 0.0 26 H s 0.0 0.1 0.0 0.0 0.1 0.1 26 H pz 0.3 0.0 0.0 0.0 1.3 0.1 26 H px 0.0 0.0 0.0 0.0 0.1 0.0 26 H py 0.0 1.1 0.3 0.0 0.0 0.1 27 H s 0.3 0.2 0.0 0.1 0.2 0.1 27 H pz 0.7 0.2 0.1 0.2 0.4 0.7 27 H px 0.7 0.1 0.0 0.0 0.1 0.0 27 H py 0.0 0.9 0.0 0.1 0.9 0.0 28 H s 0.3 0.2 0.5 0.0 0.1 0.0 28 H pz 0.5 0.2 0.8 0.0 0.4 0.0 28 H px 0.1 0.3 0.1 0.0 0.0 0.1 28 H py 1.4 1.2 4.4 0.1 0.0 0.0 29 H s 0.1 0.0 0.9 0.0 0.0 0.0 29 H pz 0.3 0.2 2.9 0.1 0.2 0.0 29 H px 0.0 0.3 0.0 0.0 0.1 0.0 29 H py 1.1 0.3 6.3 0.1 0.0 0.0 30 H s 0.0 0.6 0.5 0.0 0.0 0.0 30 H pz 1.1 1.4 2.5 0.0 0.0 0.0 30 H px 0.1 3.0 3.5 0.1 0.1 0.0 30 H py 0.1 0.2 0.0 0.0 0.3 0.0 31 H s 0.0 0.2 0.3 0.0 0.0 0.0 31 H pz 0.0 2.2 0.5 0.0 0.0 0.1 31 H px 1.1 0.2 4.3 0.0 0.1 0.0 31 H py 0.0 0.5 0.0 0.0 0.3 0.0 264 265 266 267 268 269 2.63798 2.64400 2.64974 2.65176 2.65348 2.69858 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.7 4.1 0.1 0.7 2.4 0.0 0 C pz 0.0 0.0 0.1 0.0 0.1 0.0 0 C px 0.1 0.7 0.1 0.1 0.4 0.0 0 C py 0.0 0.0 0.3 0.0 0.0 0.0 0 C dz2 0.1 1.9 2.4 0.2 1.2 0.0 0 C dxz 0.0 0.9 1.9 0.0 0.9 0.0 0 C dyz 0.1 0.0 0.0 0.0 0.2 0.0 0 C dx2y2 0.5 1.6 0.1 0.5 1.4 0.0 0 C dxy 0.7 0.2 1.4 0.0 0.0 0.0 1 C s 0.0 0.5 0.4 0.1 0.6 0.0 1 C py 0.0 0.0 0.1 0.0 0.0 0.0 1 C dz2 0.0 0.0 0.3 0.0 0.1 0.0 1 C dxz 0.0 0.4 2.3 0.0 0.4 0.0 1 C dyz 0.1 0.0 0.4 0.0 0.0 0.0 1 C dx2y2 0.2 0.4 0.6 0.1 0.1 0.0 1 C dxy 1.0 0.5 3.7 0.0 0.0 0.0 2 C s 0.7 1.5 5.5 0.0 2.5 0.0 2 C pz 0.0 0.2 0.3 0.0 0.3 0.0 2 C px 0.0 0.1 0.4 0.0 0.1 0.0 2 C py 0.0 0.0 0.3 0.0 0.1 0.0 2 C dz2 0.0 0.3 0.2 0.0 1.5 0.0 2 C dxz 0.0 1.6 1.8 0.1 1.4 0.0 2 C dyz 0.1 0.0 0.9 0.0 0.1 0.1 2 C dx2y2 0.0 0.2 0.6 0.0 0.0 0.0 2 C dxy 0.2 0.5 3.4 0.1 0.0 0.0 3 C pz 0.4 0.0 0.1 0.0 0.0 0.0 3 C py 0.0 0.1 0.1 0.0 0.0 0.0 3 C dz2 0.4 0.3 2.4 0.3 0.0 0.0 3 C dxz 0.0 0.2 0.9 0.3 0.1 0.1 3 C dyz 0.0 0.1 0.8 0.1 0.0 0.1 3 C dx2y2 0.0 1.0 1.0 0.2 1.5 0.1 3 C dxy 1.3 1.4 2.6 0.7 0.9 0.0 4 C s 0.3 0.0 0.3 0.0 0.0 0.0 4 C pz 0.1 0.2 0.0 0.1 0.8 0.0 4 C px 0.1 0.1 0.1 0.0 0.2 0.0 4 C py 0.0 0.0 0.0 0.0 0.2 0.0 4 C dz2 0.5 3.5 5.2 0.3 0.5 0.0 4 C dxz 0.0 0.0 0.4 0.2 0.9 0.2 4 C dyz 8.0 0.6 0.1 0.0 1.3 0.0 4 C dx2y2 0.8 0.2 1.2 0.0 0.4 0.0 4 C dxy 1.4 1.1 1.2 0.7 0.6 0.1 5 C s 1.6 1.6 0.0 0.7 1.4 0.3 5 C pz 0.0 0.0 0.0 0.1 0.1 0.2 5 C px 0.0 0.0 0.4 0.0 1.1 0.1 5 C dz2 0.8 0.2 0.0 0.1 1.0 0.0 5 C dxz 1.7 0.2 0.9 0.0 0.9 0.0 5 C dyz 0.3 0.9 0.1 0.1 1.5 0.2 5 C dx2y2 4.9 3.1 0.1 2.1 3.2 0.2 5 C dxy 5.3 2.2 2.1 0.1 0.1 0.0 6 C s 0.1 0.4 1.3 0.3 4.9 0.1 6 C pz 0.0 0.1 0.0 0.0 0.1 0.2 6 C px 0.6 0.3 0.2 0.1 0.1 0.4 6 C dz2 1.3 0.5 0.1 0.1 0.5 0.0 6 C dxz 1.8 0.1 1.2 0.1 0.3 0.9 6 C dyz 1.0 0.7 0.7 0.0 3.7 0.2 6 C dx2y2 2.3 0.3 2.3 1.1 6.2 0.0 6 C dxy 3.2 3.5 1.2 0.7 0.8 0.1 7 C s 0.4 0.0 0.5 0.0 0.0 0.4 7 C pz 0.2 0.2 0.0 0.2 0.8 0.1 7 C px 0.1 0.0 0.1 0.0 0.0 0.4 7 C py 0.0 0.1 0.0 0.0 0.2 0.0 7 C dz2 9.0 0.6 0.0 0.0 0.9 0.5 7 C dxz 0.1 0.3 0.0 0.1 0.7 0.6 7 C dyz 0.4 2.1 5.3 0.1 0.4 0.0 7 C dx2y2 2.2 0.5 0.2 0.0 0.0 1.9 7 C dxy 0.4 0.2 0.2 1.0 0.0 0.1 8 C s 2.3 1.8 0.1 0.5 1.4 0.5 8 C pz 0.0 0.0 0.0 0.0 0.1 0.1 8 C px 0.0 0.0 0.4 0.3 0.8 0.1 8 C dz2 0.5 0.2 1.1 0.1 0.2 0.0 8 C dxz 0.5 1.1 0.3 0.4 1.2 0.0 8 C dyz 2.6 0.0 0.2 0.0 0.9 0.5 8 C dx2y2 3.7 3.7 0.2 2.4 2.9 0.0 8 C dxy 6.1 2.4 1.2 0.0 0.1 0.0 9 C s 0.0 0.4 0.8 0.6 4.8 0.0 9 C pz 0.0 0.1 0.0 0.0 0.1 0.1 9 C px 0.8 0.5 0.1 0.2 0.0 0.0 9 C dz2 0.9 0.5 1.3 0.2 0.2 0.0 9 C dxz 0.9 1.9 0.2 0.1 0.7 0.0 9 C dyz 0.0 0.1 2.6 0.0 3.3 0.1 9 C dx2y2 0.0 4.1 0.1 1.7 7.1 0.0 9 C dxy 6.6 0.5 1.6 0.1 0.0 0.0 10 C s 0.0 0.0 0.1 0.1 0.0 0.2 10 C pz 0.1 0.1 0.0 0.2 0.0 0.3 10 C px 0.0 0.0 0.0 0.1 0.0 0.3 10 C dz2 0.3 0.1 0.0 0.0 0.0 0.7 10 C dxz 0.1 0.1 0.0 0.6 0.0 0.1 10 C dyz 0.0 0.1 0.0 0.1 0.3 1.3 10 C dx2y2 0.1 0.0 0.0 0.2 0.0 2.9 10 C dxy 0.6 0.0 0.2 1.5 0.2 2.3 11 C s 0.2 0.2 0.2 0.1 0.0 0.8 11 C px 0.1 0.0 0.0 0.2 0.0 0.0 11 C py 0.1 0.0 0.0 0.0 0.0 0.1 11 C dz2 0.9 0.2 0.0 0.6 0.0 0.6 11 C dxz 0.1 0.0 0.0 0.0 0.2 0.0 11 C dyz 0.0 0.1 0.0 0.0 0.3 1.0 11 C dx2y2 0.0 0.0 0.1 0.1 0.0 0.9 11 C dxy 0.2 0.0 0.3 1.4 0.2 2.2 12 C s 0.0 0.0 0.0 0.1 0.0 0.7 12 C pz 0.0 0.0 0.0 0.1 0.0 0.1 12 C px 0.0 0.0 0.0 0.2 0.0 0.1 12 C py 0.0 0.0 0.0 0.0 0.0 0.2 12 C dz2 0.1 0.1 0.0 0.3 0.1 0.1 12 C dxz 0.1 0.0 0.0 0.1 0.0 0.0 12 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 12 C dx2y2 0.0 0.1 0.0 0.0 0.1 0.7 12 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 13 O dz2 0.0 1.5 0.0 5.5 0.2 0.0 13 O dxz 1.0 1.0 0.0 11.3 0.1 5.7 13 O dyz 0.0 2.7 0.0 6.0 0.6 4.2 13 O dx2y2 0.5 4.2 0.0 4.9 0.7 47.4 13 O dxy 3.0 4.6 0.1 28.4 0.0 5.0 14 O s 0.0 0.0 0.0 0.0 0.0 0.3 14 O px 0.0 0.0 0.0 0.1 0.0 0.0 14 O py 0.0 0.0 0.0 0.0 0.0 0.4 14 O dz2 0.1 0.0 0.0 0.2 0.0 0.4 14 O dxz 0.0 0.3 0.0 1.4 0.1 0.1 14 O dyz 0.4 0.1 0.0 0.2 0.0 1.9 14 O dx2y2 0.0 0.0 0.0 0.8 0.0 0.2 14 O dxy 0.3 2.5 0.0 8.6 0.3 0.1 15 H s 0.1 0.8 0.1 0.2 0.3 0.0 15 H pz 0.5 0.8 0.0 0.2 0.3 0.0 15 H px 0.0 1.3 0.1 0.3 0.3 0.0 15 H py 0.0 1.7 0.7 0.2 0.7 0.0 16 H s 0.0 0.6 0.2 0.1 0.6 0.0 16 H pz 0.3 2.0 0.3 0.3 1.9 0.0 16 H px 0.0 1.1 1.4 0.1 0.9 0.0 16 H py 0.0 0.5 0.3 0.1 0.2 0.0 17 H s 0.2 0.5 0.0 0.1 0.4 0.0 17 H px 0.6 0.2 0.7 0.1 0.3 0.0 17 H py 0.5 2.2 0.0 0.4 1.4 0.0 18 H s 0.0 0.1 0.2 0.0 0.1 0.0 18 H pz 0.1 0.1 0.0 0.0 0.3 0.0 18 H px 0.0 0.2 0.2 0.1 0.0 0.0 18 H py 0.0 0.1 1.4 0.0 0.1 0.0 19 H s 0.0 0.2 0.4 0.0 0.3 0.0 19 H pz 0.0 0.4 0.3 0.0 1.1 0.0 19 H px 0.1 0.0 0.4 0.0 0.0 0.0 19 H py 0.1 0.5 1.3 0.0 0.5 0.0 20 H s 0.1 0.2 0.8 0.0 0.4 0.0 20 H pz 0.0 0.0 0.1 0.0 0.0 0.0 20 H px 0.0 0.0 0.0 0.0 0.2 0.0 20 H py 0.4 1.0 3.9 0.1 1.5 0.0 21 H s 0.1 0.3 1.1 0.0 0.4 0.0 21 H pz 0.0 0.5 0.7 0.0 0.5 0.0 21 H px 0.6 1.2 5.4 0.0 2.2 0.0 21 H py 0.0 0.1 0.4 0.0 0.0 0.0 22 H s 0.1 0.0 0.0 0.0 0.0 0.0 22 H pz 0.1 0.2 0.2 0.0 0.1 0.1 22 H px 0.2 0.1 0.2 0.2 0.3 0.0 22 H py 0.4 0.0 0.7 0.0 0.0 0.0 23 H s 0.2 0.0 0.1 0.0 0.0 0.0 23 H pz 0.4 0.2 0.0 0.1 0.0 0.0 23 H px 0.0 0.2 0.3 0.1 0.0 0.0 23 H py 0.2 0.0 1.3 0.0 0.0 0.0 24 H s 0.1 0.2 0.1 0.2 0.1 0.2 24 H pz 0.6 0.6 0.1 0.3 0.0 0.4 24 H px 0.0 0.0 0.0 0.1 0.0 0.3 24 H py 0.4 0.4 0.2 0.4 0.1 0.1 25 H s 0.0 0.0 0.2 0.0 0.3 0.4 25 H pz 0.2 0.0 1.0 0.0 1.6 0.7 25 H px 0.0 0.0 0.1 0.1 0.4 0.0 25 H py 0.0 0.0 0.0 0.1 0.1 0.4 26 H s 0.2 0.2 0.1 0.1 0.0 0.2 26 H pz 0.7 0.6 0.2 0.0 0.0 0.7 26 H px 0.0 0.0 0.0 0.1 0.0 0.2 26 H py 0.5 0.2 0.2 0.1 0.0 0.0 27 H s 0.2 0.1 0.1 0.0 0.5 0.0 27 H pz 0.5 0.1 0.6 0.0 2.4 0.1 27 H px 0.0 0.0 0.0 0.3 0.3 0.1 27 H py 0.0 0.0 0.0 0.1 0.2 0.0 28 H pz 0.0 0.1 0.1 0.4 0.0 0.0 28 H px 0.2 0.0 0.0 0.0 0.0 0.0 28 H py 0.2 0.2 0.1 0.0 0.0 0.0 29 H s 0.1 0.1 0.0 0.0 0.0 0.2 29 H pz 0.1 0.1 0.1 0.2 0.0 0.3 29 H px 0.1 0.2 0.0 0.2 0.1 0.5 29 H py 0.3 0.2 0.0 0.0 0.0 0.3 30 H s 0.0 0.0 0.1 0.1 0.0 0.1 30 H pz 0.1 0.1 0.0 0.0 0.1 0.0 30 H px 0.0 0.1 0.2 0.6 0.0 0.4 30 H py 0.1 0.0 0.1 0.3 0.0 0.7 31 H pz 0.1 0.0 0.1 0.0 0.1 0.0 31 H px 0.3 0.0 0.0 0.0 0.0 0.0 31 H py 0.2 0.1 0.0 0.1 0.0 0.8 32 H pz 0.0 0.0 0.0 0.0 0.0 0.5 32 H py 0.0 0.0 0.0 0.0 0.0 0.4 270 271 272 273 274 275 2.72763 2.75203 2.77830 2.79482 2.84013 2.85809 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.2 0.0 0.8 0.0 0 C pz 0.0 0.0 0.2 0.0 0.4 0.1 0 C px 0.0 0.0 0.2 0.0 1.8 0.0 0 C py 0.0 0.0 0.4 0.0 0.0 1.2 0 C dz2 0.0 0.0 0.8 0.0 0.6 1.4 0 C dxz 0.0 0.0 0.0 0.0 5.0 0.0 0 C dyz 0.0 0.0 0.0 0.0 0.1 0.1 0 C dx2y2 0.0 0.0 2.8 0.1 7.2 0.1 0 C dxy 0.0 0.0 1.9 0.1 0.1 2.9 1 C s 0.0 0.0 0.4 0.0 0.0 0.1 1 C pz 0.0 0.0 0.0 0.0 0.9 0.0 1 C px 0.0 0.0 0.4 0.0 0.7 0.0 1 C py 0.0 0.0 0.4 0.0 0.0 0.2 1 C dz2 0.0 0.0 1.6 0.0 5.3 1.0 1 C dxz 0.0 0.0 1.0 0.0 0.6 0.0 1 C dyz 0.0 0.0 0.5 0.0 2.0 0.1 1 C dx2y2 0.0 0.0 0.7 0.1 5.3 1.3 1 C dxy 0.0 0.0 6.3 0.1 0.0 0.6 2 C s 0.0 0.0 0.3 0.0 0.8 0.0 2 C pz 0.0 0.0 0.8 0.0 1.7 0.2 2 C px 0.0 0.0 0.0 0.0 0.3 0.0 2 C py 0.0 0.0 0.3 0.0 0.5 0.2 2 C dz2 0.0 0.0 0.2 0.0 3.4 0.1 2 C dxz 0.0 0.0 0.3 0.0 5.6 0.0 2 C dyz 0.0 0.0 5.5 0.1 1.9 2.3 2 C dx2y2 0.0 0.0 0.2 0.0 1.1 0.1 2 C dxy 0.0 0.0 0.0 0.0 0.5 0.1 3 C s 0.0 0.0 2.6 0.0 0.0 0.5 3 C pz 0.0 0.0 0.1 0.0 0.2 0.2 3 C px 0.0 0.0 3.0 0.0 0.1 0.4 3 C py 0.0 0.0 0.1 0.0 0.1 1.2 3 C dz2 0.0 0.0 2.5 0.0 0.3 1.4 3 C dxz 0.2 0.0 0.1 0.0 0.8 0.1 3 C dyz 0.2 0.0 0.0 0.1 0.0 1.8 3 C dx2y2 0.0 0.0 12.8 0.1 0.0 0.2 3 C dxy 0.0 0.0 2.8 0.0 0.3 2.5 4 C s 0.0 0.0 1.1 0.0 0.3 2.0 4 C pz 0.3 0.0 0.0 0.0 0.2 0.2 4 C px 0.0 0.0 1.6 0.0 0.0 0.3 4 C dz2 0.0 0.0 0.8 0.0 0.0 0.2 4 C dxz 0.0 0.0 0.0 0.2 5.6 2.0 4 C dyz 0.0 0.0 0.0 0.3 0.1 1.1 4 C dx2y2 0.0 0.0 1.9 0.1 0.1 0.9 4 C dxy 0.0 0.0 0.0 0.0 0.2 0.1 5 C s 1.4 0.1 1.1 0.0 0.6 0.2 5 C pz 2.0 0.1 0.6 0.0 0.2 0.2 5 C px 0.3 0.1 0.3 0.0 0.0 0.2 5 C py 0.5 0.1 0.1 0.0 0.1 0.1 5 C dz2 1.1 0.0 0.3 0.0 0.5 1.1 5 C dxz 2.0 0.5 0.7 0.0 0.7 1.8 5 C dyz 1.4 0.0 1.2 0.0 1.0 0.8 5 C dxy 1.0 0.0 0.3 0.2 0.1 0.6 6 C s 2.1 0.3 0.0 0.3 0.1 1.1 6 C pz 2.3 0.0 0.1 0.1 0.5 0.1 6 C px 0.7 0.3 0.0 0.1 0.0 0.4 6 C py 0.5 0.0 0.0 0.0 0.1 0.0 6 C dz2 1.4 0.0 0.1 0.3 0.2 3.3 6 C dxz 3.4 0.2 0.1 0.0 0.2 2.8 6 C dyz 1.5 0.0 0.0 0.3 0.0 4.2 6 C dx2y2 0.0 0.1 0.2 0.0 1.0 0.2 6 C dxy 0.2 0.3 0.1 0.5 0.0 1.0 7 C s 0.0 0.8 0.2 0.2 0.2 2.2 7 C pz 0.3 0.5 0.0 0.0 0.3 0.1 7 C px 0.1 1.1 0.0 0.5 0.0 0.3 7 C dz2 0.3 2.0 0.3 0.0 0.1 0.3 7 C dxz 0.0 0.0 0.0 0.3 4.3 1.1 7 C dyz 0.0 0.0 0.2 0.5 0.2 1.4 7 C dx2y2 0.1 2.4 0.0 0.9 0.3 1.1 7 C dxy 0.2 0.6 0.0 0.4 1.1 0.5 8 C s 1.0 0.7 0.1 0.3 1.2 0.6 8 C pz 1.5 1.3 0.1 0.1 0.2 0.2 8 C px 0.3 0.4 0.1 0.2 0.0 0.3 8 C py 0.4 0.3 0.0 0.1 0.0 0.1 8 C dz2 1.1 0.0 0.1 0.3 0.9 1.3 8 C dxz 1.2 2.1 0.0 0.1 0.5 2.0 8 C dyz 0.6 1.2 0.0 0.0 1.0 2.1 8 C dx2y2 0.0 0.0 0.1 0.4 0.1 0.1 8 C dxy 0.6 0.1 0.0 0.4 0.1 0.5 9 C s 0.9 0.7 0.9 0.1 0.0 1.1 9 C pz 1.5 0.6 0.5 0.0 0.2 0.1 9 C px 0.5 0.1 0.4 0.0 0.0 0.3 9 C py 0.3 0.1 0.1 0.0 0.1 0.0 9 C dz2 0.5 0.6 0.6 0.0 0.2 2.5 9 C dxz 2.6 0.4 1.2 0.1 0.0 3.5 9 C dyz 0.9 0.2 0.4 0.0 0.1 4.5 9 C dx2y2 0.0 0.2 0.1 0.2 1.3 0.2 9 C dxy 0.3 0.2 0.2 0.0 0.0 0.9 10 C s 0.0 0.1 0.0 0.4 0.1 0.1 10 C pz 0.1 0.6 0.0 0.2 0.1 0.3 10 C px 0.1 0.8 0.0 0.6 0.0 0.1 10 C py 0.0 0.0 0.0 1.4 0.0 0.1 10 C dz2 0.6 6.2 0.1 1.6 0.0 0.2 10 C dxz 0.0 2.7 0.1 1.1 0.3 0.0 10 C dyz 0.8 4.2 0.1 0.4 0.2 1.1 10 C dx2y2 0.1 3.7 0.0 12.0 0.0 1.4 10 C dxy 0.6 3.0 0.0 1.3 0.1 0.2 11 C s 0.0 0.0 0.0 4.7 0.0 0.0 11 C pz 0.0 0.1 0.0 0.0 0.3 0.0 11 C px 0.0 0.0 0.0 0.2 0.2 0.0 11 C py 0.0 0.0 0.0 4.3 0.0 0.0 11 C dz2 0.1 0.9 0.0 6.6 0.2 0.0 11 C dxz 0.6 1.8 0.1 0.6 0.5 0.1 11 C dyz 0.2 1.0 0.1 2.2 0.2 0.3 11 C dx2y2 0.0 0.9 0.1 11.7 0.0 0.0 11 C dxy 0.4 3.3 0.0 8.9 0.0 0.4 12 C s 0.1 1.2 0.0 0.1 0.0 0.0 12 C pz 0.1 1.0 0.0 0.2 0.0 0.0 12 C px 0.0 0.6 0.0 0.0 0.0 0.0 12 C py 0.1 0.4 0.0 0.1 0.0 0.0 12 C dz2 0.1 0.4 0.0 0.1 0.0 0.0 12 C dxz 0.2 2.0 0.0 0.0 0.0 0.0 12 C dyz 0.0 0.4 0.0 0.1 0.0 0.0 12 C dx2y2 0.2 0.7 0.0 0.0 0.0 0.0 12 C dxy 0.1 0.4 0.0 0.0 0.1 0.0 13 O py 0.0 0.1 0.0 0.0 0.0 0.0 13 O dz2 0.5 1.1 0.0 0.1 0.0 0.0 13 O dxz 1.3 7.2 0.0 0.2 0.0 0.0 13 O dyz 1.7 4.3 0.1 0.1 0.0 0.0 13 O dx2y2 2.1 2.6 0.0 0.0 0.2 0.3 13 O dxy 0.3 6.7 0.0 0.0 0.4 0.1 14 O py 0.0 0.1 0.0 0.0 0.0 0.0 14 O dz2 0.0 0.1 0.0 1.6 0.2 0.0 14 O dxz 0.1 1.4 0.0 0.2 0.2 0.1 14 O dyz 0.0 0.2 0.0 1.3 0.3 0.0 14 O dx2y2 0.1 0.9 0.0 0.0 0.0 0.0 14 O dxy 0.0 0.4 0.0 0.2 0.7 0.0 15 H s 0.0 0.0 0.1 0.0 1.3 0.3 15 H pz 0.0 0.0 0.5 0.0 1.1 0.5 15 H px 0.0 0.0 0.1 0.0 0.8 0.1 15 H py 0.0 0.0 0.0 0.0 1.5 0.1 16 H s 0.0 0.0 0.1 0.0 0.0 0.4 16 H pz 0.0 0.0 0.0 0.0 0.0 0.8 16 H px 0.0 0.0 0.1 0.0 0.5 0.0 16 H py 0.0 0.0 0.1 0.0 0.0 0.0 17 H s 0.0 0.0 0.5 0.0 0.8 1.0 17 H px 0.0 0.0 1.6 0.0 0.5 0.0 17 H py 0.0 0.0 0.6 0.0 1.6 2.0 18 H s 0.0 0.0 0.3 0.0 0.1 0.1 18 H pz 0.0 0.0 0.5 0.0 0.3 0.0 18 H px 0.0 0.0 0.5 0.0 0.0 0.0 18 H py 0.0 0.0 0.1 0.0 0.2 0.5 19 H s 0.0 0.0 1.2 0.0 0.9 0.5 19 H pz 0.0 0.0 1.7 0.0 1.6 0.4 19 H px 0.0 0.0 0.8 0.0 0.1 0.4 19 H py 0.0 0.0 0.6 0.0 0.9 0.3 20 H s 0.0 0.0 0.0 0.0 1.4 0.1 20 H pz 0.0 0.0 0.4 0.0 0.0 0.1 20 H px 0.0 0.0 0.2 0.0 0.1 0.1 20 H py 0.0 0.0 0.0 0.0 3.2 0.3 21 H pz 0.0 0.0 0.0 0.0 0.4 0.0 21 H px 0.0 0.0 0.2 0.0 0.0 0.1 21 H py 0.0 0.0 0.2 0.0 0.0 0.0 22 H s 0.0 0.0 1.5 0.0 0.1 0.1 22 H pz 0.0 0.0 3.9 0.0 0.0 0.5 22 H px 0.0 0.0 0.5 0.0 0.2 0.0 22 H py 0.0 0.0 0.1 0.0 0.2 0.0 23 H s 0.0 0.0 1.3 0.0 0.0 1.6 23 H pz 0.0 0.0 3.0 0.0 0.0 1.8 23 H px 0.0 0.0 0.7 0.0 0.0 0.8 23 H py 0.0 0.0 0.6 0.0 0.1 0.8 24 H s 3.3 0.2 1.5 0.0 0.0 0.1 24 H pz 5.6 0.4 2.7 0.0 0.0 0.1 24 H px 2.7 0.0 0.6 0.0 0.2 0.7 24 H py 1.4 0.2 0.6 0.0 0.0 0.1 25 H s 4.2 0.1 0.0 0.4 0.3 0.1 25 H pz 6.7 0.2 0.0 0.6 0.8 0.0 25 H px 4.5 0.0 0.2 0.3 0.0 1.6 25 H py 1.4 0.2 0.0 0.1 0.2 0.0 26 H s 2.2 2.2 0.0 0.4 0.1 0.4 26 H pz 3.6 4.5 0.0 0.7 0.0 0.4 26 H px 2.4 1.0 0.3 0.0 0.3 1.2 26 H py 1.3 0.9 0.0 0.4 0.0 0.1 27 H s 2.6 1.0 1.4 0.0 0.0 0.1 27 H pz 4.5 1.4 2.3 0.0 0.2 0.0 27 H px 2.6 1.1 0.9 0.0 0.0 1.3 27 H py 0.7 0.3 0.5 0.0 0.1 0.0 28 H s 0.0 0.1 0.0 0.1 0.0 0.6 28 H pz 0.0 0.6 0.1 0.4 0.0 0.7 28 H px 0.0 0.0 0.0 0.1 0.3 0.5 29 H s 0.0 0.0 0.0 2.3 0.1 0.0 29 H pz 0.1 0.3 0.0 3.9 0.0 0.1 29 H px 0.1 0.4 0.0 0.4 0.0 0.0 29 H py 0.0 0.0 0.0 2.8 0.1 0.0 30 H s 0.0 0.0 0.0 1.3 0.1 0.0 30 H pz 0.1 0.3 0.0 0.2 0.0 0.0 30 H px 0.0 0.0 0.0 3.9 0.2 0.0 30 H py 0.1 0.7 0.0 1.1 0.0 0.1 31 H s 0.0 0.1 0.0 1.8 0.4 0.0 31 H pz 0.0 0.0 0.0 3.7 0.6 0.1 31 H px 0.0 0.0 0.0 0.2 0.1 0.1 31 H py 0.3 1.8 0.1 2.2 0.2 0.0 32 H pz 0.0 0.1 0.0 0.2 0.0 0.0 32 H px 0.0 0.0 0.0 0.1 0.0 0.0 32 H py 0.0 0.0 0.0 0.3 0.0 0.0 276 277 278 279 280 281 2.87810 2.88319 2.88896 2.89372 2.89715 2.90020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.1 0.2 0.0 0.0 0.0 0 C pz 0.1 0.2 1.3 0.0 0.7 0.2 0 C px 0.2 0.6 0.4 0.0 0.1 0.4 0 C py 3.1 0.0 0.0 0.0 0.0 0.9 0 C dz2 0.4 0.1 2.8 0.0 0.1 1.0 0 C dxz 0.5 0.2 2.7 0.1 3.6 1.6 0 C dyz 0.6 0.5 1.0 0.2 0.8 0.9 0 C dx2y2 4.8 2.7 2.8 0.0 0.0 0.2 0 C dxy 6.9 0.6 0.1 0.6 0.0 1.9 1 C s 0.1 0.0 0.1 0.0 0.0 0.0 1 C pz 0.2 0.1 0.3 0.2 0.3 0.0 1 C px 0.3 0.4 0.6 0.0 0.0 0.1 1 C py 0.3 0.1 0.1 0.1 0.1 0.0 1 C dz2 2.0 0.0 0.0 0.9 2.3 0.7 1 C dxz 1.9 1.6 4.5 0.7 1.8 0.0 1 C dyz 1.5 0.1 0.8 0.0 1.1 0.7 1 C dx2y2 0.2 3.9 4.7 0.2 0.0 1.7 1 C dxy 2.4 0.3 0.1 0.7 0.4 0.1 2 C s 0.0 0.0 0.0 0.1 0.1 0.0 2 C pz 0.4 0.0 0.1 0.2 0.5 0.1 2 C px 0.8 0.4 0.0 0.1 0.0 0.0 2 C py 0.9 0.0 0.2 0.0 0.1 0.0 2 C dz2 3.1 0.2 2.0 0.6 2.2 0.6 2 C dxz 2.0 1.3 0.9 0.0 0.4 0.7 2 C dyz 3.3 0.6 0.5 1.1 1.2 0.0 2 C dx2y2 0.1 1.2 0.1 0.6 0.0 0.0 2 C dxy 0.2 0.1 0.0 0.0 0.0 0.1 3 C s 0.3 0.1 0.4 0.1 0.1 0.1 3 C pz 0.5 0.0 0.5 0.0 0.3 0.4 3 C px 0.1 0.0 0.1 0.0 0.0 0.1 3 C py 0.2 0.4 1.3 0.2 0.2 0.1 3 C dz2 2.4 0.1 0.4 0.3 0.1 0.9 3 C dxz 0.6 0.4 0.0 0.1 0.0 0.1 3 C dyz 0.1 0.0 3.9 0.2 2.8 0.9 3 C dx2y2 0.5 1.5 0.2 1.1 0.4 0.1 3 C dxy 0.0 2.7 3.3 0.3 0.0 1.5 4 C s 0.4 0.0 0.3 0.6 0.8 0.0 4 C pz 0.0 0.1 0.2 0.0 0.2 0.4 4 C px 0.4 0.1 0.5 0.1 0.0 0.1 4 C py 0.0 0.0 0.0 0.0 0.1 0.1 4 C dz2 0.3 0.1 0.4 0.6 0.4 0.1 4 C dxz 0.2 1.4 0.8 0.4 1.3 3.0 4 C dyz 0.1 0.0 0.0 1.7 1.9 0.0 4 C dx2y2 0.7 0.2 0.1 0.4 0.5 0.2 4 C dxy 0.1 1.9 0.2 0.4 0.1 1.2 5 C s 0.3 0.1 0.1 1.2 2.1 0.8 5 C pz 0.0 0.4 0.0 0.1 0.0 0.1 5 C px 0.3 0.1 0.5 0.0 0.1 0.1 5 C dz2 1.5 0.4 2.6 0.3 0.0 0.0 5 C dxz 0.7 1.1 2.2 0.2 0.1 0.0 5 C dyz 1.5 0.1 0.7 0.4 0.8 0.1 5 C dx2y2 0.2 0.5 2.6 3.1 2.3 0.3 5 C dxy 0.4 0.4 0.5 0.3 0.1 0.0 6 C s 0.1 0.2 0.3 1.5 1.1 0.1 6 C pz 0.0 0.3 0.0 0.0 0.2 0.0 6 C px 0.1 0.1 0.4 0.0 0.1 0.3 6 C py 0.0 0.1 0.0 0.0 0.0 0.0 6 C dz2 0.2 0.3 1.8 0.0 0.1 3.1 6 C dxz 0.6 0.2 1.3 0.1 0.2 0.1 6 C dyz 0.4 0.1 0.4 0.7 0.3 0.6 6 C dx2y2 0.1 0.3 2.8 2.2 3.0 1.6 6 C dxy 0.3 0.1 0.0 0.0 0.0 0.0 7 C s 0.5 0.0 0.3 0.6 0.2 0.0 7 C pz 0.0 0.3 0.0 0.0 0.1 0.2 7 C px 0.2 0.4 0.4 0.1 0.0 0.2 7 C dz2 0.2 0.5 0.1 0.5 0.4 0.1 7 C dxz 0.2 4.2 0.0 0.3 1.0 1.8 7 C dyz 0.1 0.1 0.1 1.6 1.0 0.1 7 C dx2y2 0.1 0.2 0.0 0.4 0.2 0.0 7 C dxy 0.1 0.4 0.0 0.1 0.0 1.2 8 C s 0.0 0.3 0.6 1.4 1.5 0.1 8 C pz 0.0 0.0 0.0 0.1 0.0 0.2 8 C px 0.2 0.4 0.3 0.0 0.0 0.1 8 C dz2 0.8 3.9 1.9 0.3 0.3 0.0 8 C dxz 1.3 0.6 1.7 0.2 0.0 0.0 8 C dyz 0.4 1.7 0.0 0.4 1.2 0.1 8 C dx2y2 0.2 2.0 2.9 3.6 0.8 0.0 8 C dxy 0.7 0.1 0.9 0.3 0.1 0.0 9 C s 0.2 0.7 0.7 2.3 0.5 0.1 9 C pz 0.1 0.1 0.0 0.0 0.2 0.3 9 C px 0.3 0.2 0.4 0.0 0.0 0.0 9 C py 0.0 0.0 0.0 0.0 0.0 0.1 9 C dz2 0.7 0.0 2.8 0.0 0.0 0.5 9 C dxz 0.2 0.3 0.9 0.1 0.1 0.8 9 C dyz 1.2 0.0 0.0 1.0 0.3 0.3 9 C dx2y2 0.2 0.3 3.2 2.7 1.8 0.2 9 C dxy 0.3 0.0 0.0 0.1 0.0 0.2 10 C s 0.1 0.9 0.0 0.0 0.2 0.4 10 C pz 0.2 1.4 0.0 0.1 0.2 0.4 10 C px 0.0 0.1 0.0 0.0 0.0 0.1 10 C py 0.2 1.3 0.0 0.2 0.1 0.5 10 C dz2 0.0 0.6 0.0 0.0 0.1 0.1 10 C dxz 0.3 0.0 0.0 0.4 0.0 1.0 10 C dyz 1.4 6.8 0.0 0.6 0.7 4.0 10 C dx2y2 0.0 0.4 0.2 0.5 0.0 0.0 10 C dxy 0.6 1.5 0.0 0.2 0.1 2.7 11 C pz 0.3 0.1 0.0 0.3 0.0 2.3 11 C px 0.0 0.4 0.0 0.0 0.1 0.0 11 C py 0.0 0.0 0.0 0.1 0.0 0.1 11 C dz2 0.5 0.0 0.0 0.5 0.0 1.2 11 C dxz 0.0 0.3 0.0 0.2 0.1 1.1 11 C dyz 1.1 1.3 0.0 0.7 0.0 6.8 11 C dx2y2 0.2 2.7 0.0 0.3 0.4 0.9 11 C dxy 0.0 0.2 0.1 0.3 0.0 0.0 12 C pz 0.0 0.1 0.0 0.0 0.0 0.1 12 C px 0.0 0.2 0.0 0.2 0.0 0.0 12 C dz2 0.0 0.1 0.0 0.0 0.1 0.2 12 C dxz 0.0 0.3 0.1 0.1 0.0 0.1 12 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.1 12 C dxy 0.2 0.0 0.0 0.1 0.0 0.9 13 O dz2 0.1 0.3 0.1 0.2 1.3 1.0 13 O dxz 0.2 1.9 0.1 5.1 0.9 0.0 13 O dyz 0.0 0.3 0.0 0.6 0.0 0.1 13 O dx2y2 0.1 1.2 0.0 0.0 0.0 0.1 13 O dxy 0.0 3.3 0.1 2.2 0.1 1.1 14 O px 0.0 0.0 0.0 0.1 0.2 0.0 14 O dz2 0.0 0.0 0.9 4.3 7.3 1.0 14 O dxz 0.2 0.8 2.5 16.9 17.2 1.3 14 O dyz 0.0 2.3 0.2 3.7 0.7 0.5 14 O dx2y2 0.0 1.1 0.5 5.2 3.9 1.9 14 O dxy 0.8 0.7 0.2 1.6 1.1 7.7 15 H s 1.1 0.6 0.2 0.1 0.7 1.4 15 H pz 1.5 0.6 0.1 0.1 0.4 1.3 15 H px 0.1 0.5 0.0 0.0 0.2 0.6 15 H py 0.8 0.2 0.4 0.0 0.8 1.0 16 H s 0.0 0.0 1.8 0.0 0.5 0.0 16 H pz 0.1 0.0 3.4 0.0 1.0 0.0 16 H py 0.1 0.0 0.3 0.0 0.1 0.0 17 H s 3.2 0.1 0.0 0.0 0.0 0.3 17 H pz 0.3 0.0 0.0 0.0 0.0 0.1 17 H px 0.5 0.3 0.3 0.0 0.0 0.0 17 H py 5.7 0.1 0.0 0.1 0.0 0.5 18 H s 1.4 0.1 0.7 0.0 0.2 0.0 18 H pz 0.9 0.0 0.7 0.0 0.3 0.0 18 H px 0.3 0.1 0.3 0.0 0.0 0.0 18 H py 1.6 0.1 0.4 0.0 0.1 0.0 19 H s 2.0 0.0 0.0 0.1 0.2 0.0 19 H pz 1.5 0.0 0.0 0.2 0.4 0.0 19 H px 0.9 0.0 0.0 0.0 0.0 0.0 19 H py 1.8 0.1 0.3 0.0 0.0 0.0 20 H s 0.3 0.2 0.2 0.0 0.1 0.1 20 H pz 0.0 0.1 0.2 0.1 0.1 0.0 20 H px 0.3 0.0 0.1 0.0 0.0 0.0 20 H py 0.5 0.4 0.2 0.0 0.3 0.1 21 H s 0.6 0.5 0.0 0.3 0.1 0.0 21 H pz 0.0 0.1 0.2 0.0 0.1 0.1 21 H px 1.3 1.0 0.1 0.5 0.2 0.1 22 H s 0.9 0.0 0.0 0.0 0.1 0.6 22 H pz 1.2 0.1 0.1 0.0 0.1 0.9 22 H px 0.3 0.0 0.1 0.0 0.2 0.5 22 H py 0.2 0.0 0.0 0.0 0.1 0.0 23 H s 0.0 0.2 2.2 0.1 0.5 0.0 23 H pz 0.0 0.5 2.5 0.1 0.3 0.0 23 H px 0.0 0.0 1.0 0.0 0.5 0.2 23 H py 0.0 0.3 1.4 0.2 0.3 0.0 24 H s 0.2 0.3 0.0 0.4 0.2 0.0 24 H pz 0.1 0.7 0.3 1.0 0.5 0.0 24 H px 0.7 0.0 0.8 0.0 0.0 0.0 24 H py 0.0 0.1 0.1 0.2 0.1 0.0 25 H s 0.0 0.1 0.0 0.3 0.5 0.1 25 H pz 0.0 0.0 0.3 0.7 1.3 0.0 25 H px 0.1 0.2 0.3 0.1 0.0 0.9 25 H py 0.0 0.0 0.1 0.1 0.3 0.0 26 H s 0.0 0.2 0.1 0.3 0.5 0.1 26 H pz 0.0 0.0 0.7 1.0 0.7 0.2 26 H px 0.2 1.6 0.3 0.0 0.4 0.1 26 H py 0.0 0.0 0.1 0.2 0.2 0.1 27 H s 0.2 0.0 0.0 0.4 0.3 0.1 27 H pz 0.1 0.0 0.5 1.0 0.8 0.2 27 H px 0.5 0.0 0.5 0.1 0.1 0.0 27 H py 0.0 0.0 0.1 0.2 0.2 0.0 28 H s 0.6 3.3 0.0 0.2 0.3 1.9 28 H pz 0.9 3.9 0.0 0.4 0.3 3.3 28 H px 0.1 2.1 0.0 0.0 0.1 0.3 28 H py 0.1 0.6 0.0 0.0 0.1 0.4 29 H s 0.1 0.2 0.0 0.0 0.0 1.1 29 H pz 0.2 0.5 0.0 0.1 0.0 1.7 29 H px 0.1 0.3 0.0 0.0 0.0 0.4 29 H py 0.0 0.1 0.0 0.0 0.0 0.1 30 H s 0.0 0.5 0.0 0.0 0.1 0.0 30 H px 0.0 1.1 0.0 0.0 0.2 0.0 31 H s 0.4 0.0 0.0 0.4 0.0 2.2 31 H pz 0.4 0.0 0.0 0.7 0.0 2.7 31 H px 0.3 0.2 0.0 0.1 0.0 1.0 31 H py 0.1 0.0 0.0 0.1 0.0 0.7 32 H pz 0.0 0.0 0.1 0.2 0.5 0.1 32 H px 0.0 0.2 0.5 4.0 3.7 0.7 32 H py 0.0 0.4 0.0 0.4 0.0 0.0 282 283 284 285 286 287 2.92273 2.92728 2.94731 2.96790 2.98726 3.02735 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 0.1 3.7 0.2 0.2 0.0 0.0 0 C px 0.0 0.3 0.1 0.0 0.0 0.1 0 C py 0.0 0.2 0.0 0.0 1.8 0.8 0 C dz2 0.1 9.2 0.2 0.5 3.5 0.7 0 C dxz 0.1 1.2 0.2 0.1 0.1 0.0 0 C dyz 0.2 4.2 0.2 0.1 0.6 0.1 0 C dx2y2 0.0 0.6 0.8 0.0 1.1 1.7 0 C dxy 0.0 0.0 0.3 0.1 2.1 2.7 1 C s 0.0 0.0 0.0 0.0 0.1 0.0 1 C pz 0.0 0.7 0.1 0.0 0.1 0.0 1 C px 0.0 1.1 0.1 0.0 0.0 0.2 1 C py 0.0 0.0 0.6 0.2 0.6 0.0 1 C dz2 0.0 2.2 0.3 0.4 1.3 0.1 1 C dxz 0.1 0.0 0.4 0.0 0.8 0.2 1 C dyz 0.0 0.9 0.1 0.1 1.0 0.2 1 C dx2y2 0.1 1.2 1.5 0.0 0.2 0.8 1 C dxy 0.0 0.1 1.7 0.8 0.3 1.9 2 C s 0.0 0.2 0.1 0.0 0.0 0.0 2 C pz 0.0 0.2 0.0 0.0 0.0 0.2 2 C px 0.1 5.0 0.2 0.0 0.5 0.4 2 C py 0.0 0.1 3.6 1.0 0.1 1.0 2 C dz2 0.3 4.0 4.0 1.9 0.3 2.8 2 C dxz 0.1 0.0 0.3 0.0 0.6 0.7 2 C dyz 0.0 0.2 0.7 0.4 0.2 3.2 2 C dx2y2 0.1 12.5 3.8 0.4 1.6 0.0 2 C dxy 0.0 0.0 3.6 1.4 0.5 1.4 3 C s 0.0 0.2 0.1 0.1 0.1 0.1 3 C pz 0.1 0.1 3.8 0.5 0.1 0.2 3 C px 0.0 0.2 0.0 0.1 0.2 0.0 3 C py 0.0 0.1 0.2 0.1 0.2 0.0 3 C dz2 0.2 0.4 3.7 1.3 0.0 0.1 3 C dxz 0.0 0.0 4.0 1.9 1.3 0.1 3 C dyz 0.1 0.6 2.9 0.0 0.0 1.1 3 C dx2y2 0.0 0.4 2.0 0.0 1.1 0.0 3 C dxy 0.2 0.0 0.5 0.0 0.0 1.2 4 C s 0.1 0.2 0.0 0.0 0.0 0.0 4 C pz 0.0 0.0 0.1 0.0 0.1 0.2 4 C px 0.0 0.4 0.0 0.0 0.0 0.0 4 C dz2 0.0 0.0 0.2 0.3 1.9 0.7 4 C dxz 0.2 0.1 0.2 0.9 1.8 2.9 4 C dyz 0.0 0.0 0.2 0.0 0.7 0.2 4 C dx2y2 0.1 0.0 0.0 0.1 2.7 0.2 4 C dxy 0.1 0.1 0.6 0.1 0.0 1.6 5 C s 0.2 0.0 0.0 0.0 0.5 0.1 5 C pz 0.0 0.0 0.0 0.1 0.2 0.3 5 C px 0.0 0.1 0.2 0.0 0.0 0.1 5 C dz2 0.1 0.7 1.2 0.0 2.7 0.1 5 C dxz 0.0 0.1 0.1 0.1 0.3 0.8 5 C dyz 0.1 0.1 0.2 0.0 1.9 0.0 5 C dx2y2 0.0 0.5 0.1 0.1 1.2 0.1 5 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 6 C s 0.0 0.2 0.0 0.0 0.4 0.0 6 C pz 0.0 0.0 0.0 0.2 0.1 0.3 6 C px 0.0 0.0 0.2 0.0 0.1 0.0 6 C dz2 0.0 0.1 0.4 0.0 0.7 0.2 6 C dxz 0.0 0.2 0.0 0.4 0.7 0.2 6 C dyz 0.0 0.1 0.2 0.0 0.4 0.1 6 C dx2y2 0.2 0.3 0.1 0.0 0.2 0.0 6 C dxy 0.0 0.0 0.0 0.1 0.2 0.0 7 C s 0.1 0.0 0.0 0.1 0.1 0.1 7 C pz 0.0 0.0 0.0 0.2 0.1 0.0 7 C px 0.0 0.2 0.0 0.0 0.0 0.2 7 C dz2 0.0 0.0 0.0 0.0 1.9 0.9 7 C dxz 0.4 0.3 0.1 0.8 1.0 0.6 7 C dyz 0.1 0.0 0.1 0.1 0.6 0.1 7 C dx2y2 0.0 0.1 0.0 0.2 1.9 1.2 7 C dxy 0.0 0.0 0.0 1.5 0.3 0.0 8 C s 0.0 0.1 0.0 0.2 0.0 0.2 8 C pz 0.0 0.0 0.0 0.0 0.8 0.0 8 C px 0.1 0.2 0.0 0.2 0.0 0.3 8 C py 0.0 0.0 0.0 0.0 0.2 0.0 8 C dz2 0.0 0.4 0.0 0.8 0.9 0.0 8 C dxz 0.1 0.3 0.2 0.0 1.1 0.0 8 C dyz 0.1 0.0 0.1 0.4 0.6 0.0 8 C dx2y2 0.1 0.8 0.1 0.1 0.5 0.0 8 C dxy 0.0 0.1 0.0 0.0 0.2 0.0 9 C s 0.0 0.1 0.0 0.2 0.1 0.2 9 C pz 0.0 0.0 0.0 0.0 0.6 0.0 9 C px 0.0 0.2 0.0 0.1 0.1 0.2 9 C py 0.0 0.0 0.0 0.0 0.2 0.0 9 C dz2 0.0 0.6 0.0 0.2 0.2 2.6 9 C dxz 0.0 0.0 0.1 0.0 1.4 0.3 9 C dyz 0.0 0.0 0.0 0.1 0.1 0.9 9 C dx2y2 0.1 0.9 0.0 0.0 0.0 0.9 9 C dxy 0.0 0.1 0.1 0.1 0.2 0.1 10 C s 0.1 0.0 0.0 0.2 0.1 0.3 10 C pz 0.3 0.1 0.0 0.1 0.1 0.7 10 C px 0.0 0.0 0.0 0.2 0.1 0.6 10 C py 0.1 0.0 0.0 0.0 0.0 0.4 10 C dz2 0.1 0.0 0.0 0.2 0.0 1.8 10 C dxz 0.0 0.0 0.0 0.0 1.4 2.8 10 C dyz 0.4 0.2 0.0 0.0 0.1 0.3 10 C dx2y2 0.2 0.2 0.0 0.1 1.1 1.5 10 C dxy 0.2 0.2 0.2 1.2 0.0 1.2 11 C pz 1.9 0.0 0.6 0.1 2.1 1.7 11 C px 0.0 0.2 1.9 6.5 0.0 0.1 11 C py 0.0 0.0 0.1 0.4 0.1 0.1 11 C dz2 0.0 0.3 3.1 9.8 0.0 0.5 11 C dxz 2.7 0.2 1.6 0.2 2.3 2.3 11 C dyz 3.4 0.0 1.4 0.5 6.4 5.4 11 C dx2y2 0.0 0.4 3.1 14.6 0.0 0.3 11 C dxy 0.0 0.3 0.5 2.4 0.3 0.1 12 C pz 0.1 0.0 0.0 0.0 0.0 0.0 12 C px 0.5 0.0 0.0 0.0 0.0 0.0 12 C py 0.1 0.0 0.0 0.1 0.0 0.1 12 C dz2 0.7 0.0 0.0 0.2 0.1 0.1 12 C dxz 0.6 0.0 0.0 0.0 0.0 0.6 12 C dyz 1.0 0.0 0.0 0.1 0.0 0.3 12 C dx2y2 1.3 0.0 0.0 0.1 0.3 0.7 12 C dxy 6.4 0.1 0.0 0.0 0.2 0.3 13 O dz2 0.2 0.0 0.0 0.8 0.0 1.7 13 O dxz 0.0 0.0 0.0 0.0 0.0 0.5 13 O dyz 1.6 0.1 0.2 0.3 0.0 0.3 13 O dx2y2 2.8 0.2 0.2 0.0 0.0 0.4 13 O dxy 9.0 0.0 0.0 0.0 0.5 1.4 14 O s 0.0 0.0 0.0 0.0 0.0 0.1 14 O px 0.9 0.0 0.0 0.0 0.0 0.0 14 O dz2 3.3 0.0 0.1 0.6 0.0 1.8 14 O dxz 11.2 0.0 0.0 0.1 0.6 0.8 14 O dyz 1.4 0.1 0.3 1.8 0.0 1.2 14 O dx2y2 0.5 0.1 0.2 0.3 0.4 0.4 14 O dxy 33.5 0.6 0.0 0.1 0.7 0.4 15 H s 0.1 0.5 0.2 0.1 0.5 0.2 15 H pz 0.1 0.5 0.3 0.1 0.2 0.2 15 H px 0.0 0.0 0.1 0.0 0.3 0.0 15 H py 0.0 0.2 0.0 0.0 0.2 0.1 16 H s 0.1 4.6 0.2 0.2 0.4 0.1 16 H pz 0.1 7.1 0.2 0.2 0.5 0.2 16 H px 0.0 1.5 0.1 0.1 0.0 0.0 16 H py 0.0 0.6 0.1 0.1 0.2 0.0 17 H s 0.0 0.1 0.1 0.0 2.0 1.2 17 H px 0.0 0.0 0.3 0.0 0.6 0.2 17 H py 0.0 0.1 0.1 0.0 2.9 1.8 18 H s 0.0 0.0 0.0 0.1 0.8 0.2 18 H pz 0.0 0.0 0.1 0.2 0.4 0.6 18 H px 0.0 0.3 0.0 0.0 0.4 0.0 18 H py 0.0 0.0 0.1 0.0 0.6 0.0 19 H s 0.1 0.1 1.0 0.5 0.1 1.7 19 H pz 0.0 0.0 0.6 0.3 0.0 1.3 19 H px 0.0 0.1 0.3 0.1 0.1 0.6 19 H py 0.1 0.1 0.7 0.3 0.1 0.9 20 H s 0.0 0.8 3.9 1.0 0.3 0.7 20 H pz 0.0 0.0 0.5 0.1 0.1 0.0 20 H px 0.0 0.2 0.6 0.1 0.0 0.1 20 H py 0.0 1.0 6.2 1.7 0.5 1.0 21 H s 0.1 5.6 0.2 0.0 0.6 0.3 21 H pz 0.0 0.6 0.0 0.0 0.0 0.0 21 H px 0.2 10.7 0.2 0.0 1.0 0.6 22 H s 0.1 0.0 4.1 0.8 0.1 0.3 22 H pz 0.2 0.1 5.2 1.1 0.3 0.4 22 H px 0.0 0.0 0.5 0.0 0.0 0.1 22 H py 0.0 0.1 1.2 0.4 0.1 0.0 23 H s 0.0 0.4 1.0 0.1 0.0 0.0 23 H pz 0.0 0.2 0.5 0.1 0.0 0.0 23 H px 0.0 0.3 0.6 0.0 0.0 0.1 23 H py 0.0 0.2 0.3 0.0 0.0 0.0 24 H s 0.0 0.0 0.1 0.0 0.9 0.1 24 H pz 0.0 0.0 0.0 0.0 0.5 0.1 24 H px 0.1 0.2 0.2 0.0 1.5 0.0 24 H py 0.0 0.0 0.0 0.0 0.1 0.0 25 H s 0.0 0.1 0.1 0.1 0.4 0.3 25 H pz 0.0 0.1 0.1 0.2 0.2 0.2 25 H px 0.0 0.0 0.1 0.0 0.7 0.2 26 H s 0.0 0.0 0.1 0.2 0.9 0.0 26 H pz 0.0 0.1 0.1 0.1 0.7 0.0 26 H px 0.0 0.1 0.0 0.1 1.0 0.0 26 H py 0.0 0.0 0.0 0.0 0.2 0.0 27 H s 0.0 0.1 0.0 0.1 0.6 0.5 27 H pz 0.0 0.0 0.0 0.0 0.5 0.1 27 H px 0.0 0.1 0.0 0.2 0.5 0.8 27 H py 0.0 0.0 0.0 0.0 0.1 0.0 28 H s 0.3 0.1 0.0 0.1 0.1 1.9 28 H pz 0.3 0.1 0.0 0.0 0.0 1.4 28 H px 0.0 0.1 0.0 0.1 0.1 0.1 28 H py 0.1 0.0 0.0 0.2 0.4 1.4 29 H s 1.3 0.0 0.0 2.1 1.9 2.1 29 H pz 1.3 0.0 0.0 2.3 2.1 1.6 29 H px 0.1 0.0 0.0 0.4 0.2 0.3 29 H py 0.9 0.0 0.0 1.0 0.9 1.5 30 H s 0.0 0.2 1.9 7.3 0.0 0.2 30 H px 0.0 0.3 3.4 12.7 0.0 0.3 31 H s 1.3 0.2 1.9 1.1 1.4 0.8 31 H pz 1.7 0.3 2.3 1.2 1.6 1.3 31 H px 0.3 0.0 0.5 0.3 0.5 0.1 31 H py 0.4 0.0 0.5 0.3 0.3 0.1 32 H px 0.6 0.0 0.0 0.0 0.0 0.1 32 H py 0.0 0.0 0.0 0.3 0.0 0.2 288 289 290 291 292 293 3.06130 3.07432 3.08845 3.10476 3.12295 3.21206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.1 0.0 0.0 0.0 0 C pz 0.0 1.9 0.7 0.0 0.0 0.0 0 C px 0.0 0.0 0.3 0.0 0.0 0.0 0 C py 2.0 0.0 0.0 0.1 0.1 0.0 0 C dz2 2.7 2.2 0.0 0.2 0.2 0.0 0 C dxz 0.1 6.1 1.1 0.0 0.1 0.0 0 C dyz 1.1 3.2 3.5 0.1 0.2 0.0 0 C dx2y2 1.2 0.1 0.7 0.0 0.0 0.0 0 C dxy 5.4 0.2 0.0 0.1 0.1 0.0 1 C s 0.1 0.0 0.9 0.0 0.2 0.0 1 C pz 0.1 0.1 1.9 0.1 0.4 0.0 1 C px 0.0 0.0 1.0 0.0 0.1 0.0 1 C py 0.4 0.0 1.4 0.1 0.3 0.0 1 C dz2 2.0 0.1 0.2 0.2 0.1 0.0 1 C dxz 0.2 3.0 2.5 0.4 1.6 0.0 1 C dyz 2.1 1.9 9.2 0.4 1.9 0.0 1 C dx2y2 0.4 0.4 0.8 0.0 0.0 0.0 1 C dxy 0.6 0.0 5.3 0.0 0.4 0.0 2 C pz 0.1 0.0 0.8 0.0 0.1 0.0 2 C px 0.1 1.6 0.7 0.0 0.0 0.0 2 C py 0.5 0.6 0.3 0.0 0.0 0.0 2 C dz2 1.9 0.0 0.2 0.0 0.2 0.0 2 C dxz 0.5 2.3 2.6 0.0 0.0 0.0 2 C dyz 2.5 0.3 2.4 0.0 0.1 0.0 2 C dx2y2 0.1 10.1 1.4 0.0 0.1 0.0 2 C dxy 0.2 1.1 1.8 0.1 0.3 0.0 3 C s 0.2 0.0 0.0 0.0 0.0 0.0 3 C pz 0.2 2.9 0.2 0.1 0.5 0.0 3 C px 0.7 0.0 0.0 0.1 0.0 0.0 3 C py 0.5 0.2 0.2 0.1 0.2 0.0 3 C dz2 5.5 1.3 0.1 0.3 0.0 0.0 3 C dxz 0.5 2.4 1.1 0.2 3.8 0.1 3 C dyz 0.0 10.4 0.2 0.4 1.4 0.0 3 C dx2y2 1.7 0.2 0.7 0.2 0.0 0.0 3 C dxy 2.3 0.4 0.0 0.3 1.2 0.0 4 C pz 0.0 0.0 0.0 0.0 0.3 0.0 4 C px 0.3 0.0 0.0 0.0 0.0 0.0 4 C dz2 3.0 0.0 0.1 0.5 0.0 0.0 4 C dxz 0.4 0.1 0.2 0.0 1.0 0.2 4 C dyz 0.2 0.3 0.0 0.1 0.1 0.0 4 C dx2y2 2.7 0.0 0.3 0.5 0.1 0.0 4 C dxy 0.0 0.0 0.0 0.0 0.2 0.1 5 C s 0.0 0.1 0.0 0.0 0.4 0.0 5 C pz 0.1 0.0 0.2 0.0 0.4 0.0 5 C px 0.3 0.2 0.1 0.0 0.4 0.0 5 C py 0.0 0.0 0.1 0.0 0.1 0.0 5 C dz2 0.2 0.3 0.4 0.1 1.6 0.1 5 C dxz 0.1 0.1 0.7 0.0 6.9 0.0 5 C dyz 0.0 0.2 0.4 0.0 1.8 0.0 5 C dx2y2 0.0 0.0 0.2 0.1 0.4 0.1 5 C dxy 0.0 0.2 0.1 0.0 1.3 0.0 6 C s 0.2 0.2 0.1 0.0 0.2 0.0 6 C pz 0.4 0.0 0.0 0.0 0.3 0.0 6 C px 0.1 0.2 0.3 0.0 0.6 0.0 6 C dz2 1.8 0.7 0.7 0.3 0.5 0.0 6 C dxz 1.9 0.3 0.1 0.2 7.0 0.0 6 C dyz 0.9 0.5 0.4 0.1 0.4 0.0 6 C dx2y2 0.4 0.1 0.2 0.1 0.0 0.1 6 C dxy 0.6 0.1 0.0 0.1 1.4 0.0 7 C pz 0.0 0.0 0.1 0.0 0.4 0.1 7 C px 0.1 0.0 0.0 0.0 0.0 0.0 7 C dz2 2.3 0.0 0.2 0.5 0.1 0.0 7 C dxz 0.3 1.4 2.9 0.5 0.1 0.2 7 C dyz 0.4 0.0 0.1 0.3 0.0 0.0 7 C dx2y2 2.7 0.0 0.3 0.0 0.1 0.0 7 C dxy 0.2 0.3 0.5 0.4 0.0 0.1 8 C s 0.0 0.0 0.3 0.1 0.4 0.0 8 C pz 0.2 0.0 0.0 0.1 0.6 0.0 8 C px 0.1 0.2 0.1 0.1 0.5 0.0 8 C py 0.0 0.0 0.0 0.0 0.2 0.0 8 C dz2 0.2 0.3 1.3 0.0 1.5 0.0 8 C dxz 0.4 0.0 0.1 0.1 7.5 0.0 8 C dyz 0.1 0.3 0.8 0.1 1.8 0.1 8 C dx2y2 0.1 0.1 0.3 0.0 0.2 0.0 8 C dxy 0.0 0.0 0.0 0.0 1.7 0.0 9 C s 0.1 0.0 0.0 0.0 0.4 0.0 9 C pz 0.3 0.0 0.0 0.1 0.2 0.0 9 C px 0.0 0.2 0.1 0.0 0.7 0.0 9 C dz2 1.3 0.0 0.0 0.3 1.2 0.1 9 C dxz 0.9 0.3 0.2 0.4 6.6 0.0 9 C dyz 0.7 0.1 0.0 0.2 0.6 0.1 9 C dx2y2 0.4 0.0 0.0 0.0 0.0 0.0 9 C dxy 0.5 0.0 0.0 0.1 1.6 0.0 10 C s 0.0 0.0 0.1 0.2 0.0 0.0 10 C pz 0.1 0.0 0.1 0.5 0.0 0.1 10 C px 0.3 0.0 0.1 0.1 0.0 0.0 10 C py 0.0 0.0 0.1 0.4 0.0 0.1 10 C dz2 0.1 0.2 0.8 4.9 0.0 0.1 10 C dxz 0.0 0.9 2.3 0.1 0.5 0.0 10 C dyz 0.0 0.1 0.3 6.3 0.0 1.1 10 C dx2y2 2.2 0.1 0.0 0.2 0.0 0.3 10 C dxy 0.3 0.1 0.6 0.2 0.3 0.8 11 C pz 0.0 0.1 0.3 0.0 0.0 0.0 11 C px 0.0 0.0 0.0 0.2 0.0 0.0 11 C py 0.0 0.0 0.0 0.3 0.0 0.1 11 C dz2 0.0 0.0 0.1 1.7 0.0 0.1 11 C dxz 0.0 0.3 0.6 0.2 0.0 0.0 11 C dyz 0.0 0.4 1.1 0.1 0.0 0.1 11 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.3 11 C dxy 0.4 0.0 0.0 1.0 0.0 0.0 12 C pz 0.0 0.0 0.0 0.2 0.0 0.1 12 C px 0.0 0.0 0.0 0.0 0.0 0.4 12 C py 0.1 0.0 0.0 0.7 0.0 0.0 12 C dz2 0.8 0.2 0.2 5.9 0.0 2.8 12 C dxz 0.2 0.0 0.1 0.1 0.0 9.0 12 C dyz 0.4 0.0 0.0 2.6 0.0 0.0 12 C dx2y2 0.1 0.0 0.1 0.8 0.0 0.0 12 C dxy 0.0 0.1 0.2 0.5 0.1 7.4 13 O s 0.2 0.0 0.0 1.3 0.0 0.0 13 O pz 0.1 0.0 0.0 0.9 0.0 0.1 13 O px 0.0 0.0 0.0 0.0 0.0 1.0 13 O py 0.0 0.0 0.0 0.1 0.0 0.0 13 O dz2 2.0 0.2 0.0 14.3 0.2 12.1 13 O dxz 0.3 0.0 0.0 1.9 0.0 34.3 13 O dyz 0.1 0.0 0.0 0.8 0.0 0.0 13 O dx2y2 0.3 0.0 0.0 0.9 0.0 0.8 13 O dxy 0.0 0.2 0.5 0.5 0.0 12.1 14 O s 0.0 0.0 0.0 0.3 0.0 0.0 14 O pz 0.1 0.0 0.0 0.6 0.0 0.0 14 O dz2 1.7 0.1 0.0 9.2 0.0 1.4 14 O dxz 0.0 0.4 0.6 0.8 0.0 1.6 14 O dyz 2.4 0.4 0.3 15.3 0.0 0.6 14 O dx2y2 0.0 0.1 0.3 0.6 0.2 2.0 14 O dxy 0.1 0.3 0.4 1.8 0.1 7.6 15 H s 1.1 1.5 1.0 0.0 0.1 0.0 15 H pz 0.7 1.0 0.3 0.0 0.0 0.0 15 H px 0.5 0.4 1.2 0.1 0.1 0.0 15 H py 0.5 0.9 0.4 0.0 0.0 0.0 16 H s 0.2 2.0 0.6 0.0 0.0 0.0 16 H pz 0.2 2.6 0.9 0.0 0.0 0.0 16 H py 0.0 0.3 0.0 0.0 0.0 0.0 17 H s 2.3 0.1 0.0 0.1 0.1 0.0 17 H px 0.3 0.0 0.0 0.0 0.0 0.0 17 H py 3.2 0.1 0.0 0.1 0.1 0.0 18 H s 0.4 0.0 6.2 0.3 1.2 0.0 18 H pz 0.0 0.0 4.9 0.2 0.6 0.0 18 H px 0.5 0.4 1.6 0.1 0.2 0.0 18 H py 0.5 0.2 2.5 0.2 0.8 0.0 19 H s 0.9 0.0 2.1 0.0 0.0 0.0 19 H pz 0.4 0.0 2.8 0.0 0.1 0.0 19 H px 0.4 0.0 0.2 0.0 0.0 0.0 19 H py 0.6 0.0 0.5 0.0 0.0 0.0 20 H s 0.4 1.9 0.1 0.0 0.0 0.0 20 H px 0.2 0.3 0.0 0.0 0.0 0.0 20 H py 0.5 2.8 0.1 0.0 0.1 0.0 21 H s 0.1 2.2 0.8 0.0 0.0 0.0 21 H px 0.1 3.3 1.2 0.0 0.1 0.0 22 H s 1.3 2.4 0.1 0.0 0.4 0.0 22 H pz 1.8 2.2 0.2 0.0 0.5 0.0 22 H px 0.3 0.7 0.0 0.0 0.0 0.0 22 H py 0.2 0.1 0.1 0.0 0.1 0.0 23 H s 0.4 2.8 0.3 0.4 1.2 0.0 23 H pz 0.2 1.8 0.0 0.2 0.7 0.0 23 H px 0.2 0.9 0.0 0.1 0.1 0.0 23 H py 0.2 1.1 0.8 0.3 1.1 0.0 24 H s 0.0 0.2 0.5 0.0 2.5 0.0 24 H pz 0.0 0.2 0.4 0.0 2.6 0.0 24 H px 0.2 0.1 0.2 0.1 0.3 0.0 24 H py 0.0 0.0 0.1 0.0 0.7 0.0 25 H s 1.1 0.3 0.1 0.2 2.0 0.0 25 H pz 0.7 0.3 0.1 0.1 2.3 0.0 25 H px 1.2 0.2 0.1 0.1 0.2 0.0 25 H py 0.1 0.0 0.0 0.0 0.5 0.0 26 H s 0.2 0.1 0.3 0.0 2.9 0.0 26 H pz 0.1 0.1 0.2 0.0 3.0 0.0 26 H px 0.3 0.0 0.3 0.0 0.4 0.0 26 H py 0.0 0.0 0.1 0.0 0.8 0.0 27 H s 0.7 0.2 0.1 0.3 2.2 0.0 27 H pz 0.4 0.1 0.1 0.2 2.2 0.0 27 H px 1.1 0.0 0.0 0.2 0.4 0.0 27 H py 0.0 0.0 0.1 0.0 0.5 0.0 28 H s 0.1 0.2 0.7 1.9 0.1 0.3 28 H pz 0.1 0.1 0.6 0.7 0.1 0.2 28 H px 0.0 0.0 0.0 1.0 0.0 0.0 28 H py 0.0 0.2 0.7 1.2 0.0 0.1 29 H s 0.0 0.1 0.4 0.3 0.0 0.0 29 H pz 0.0 0.1 0.3 0.1 0.0 0.0 29 H py 0.0 0.1 0.3 0.3 0.0 0.1 30 H s 0.0 0.0 0.0 0.3 0.0 0.0 30 H px 0.0 0.0 0.0 0.4 0.0 0.0 31 H s 0.0 0.1 0.2 0.1 0.0 0.0 31 H pz 0.0 0.1 0.3 0.1 0.0 0.0 31 H px 0.0 0.0 0.0 0.1 0.0 0.0 32 H s 0.1 0.0 0.0 0.4 0.0 0.0 32 H px 0.0 0.0 0.0 0.0 0.0 0.5 32 H py 0.5 0.1 0.1 3.0 0.0 0.0 294 295 296 297 298 299 3.22753 3.25252 3.51989 3.58087 3.65161 3.76470 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 1 C dxz 0.1 0.2 0.0 0.0 0.0 0.0 1 C dyz 0.3 0.5 0.0 0.0 0.0 0.0 3 C px 0.0 0.0 0.0 0.4 0.0 0.0 3 C dz2 0.0 0.0 0.0 0.6 0.0 0.0 3 C dxz 1.3 2.7 0.0 0.0 0.0 0.0 3 C dyz 0.1 0.1 0.0 0.1 0.0 0.0 3 C dx2y2 0.0 0.0 0.0 0.6 0.0 0.0 3 C dxy 0.3 0.7 0.0 0.1 0.0 0.0 4 C s 0.0 0.0 0.0 0.2 0.0 0.0 4 C pz 0.4 0.9 0.0 0.0 0.0 0.0 4 C px 0.0 0.0 0.0 0.1 0.0 0.0 4 C py 0.1 0.2 0.0 0.0 0.0 0.0 4 C dz2 0.0 0.0 0.0 5.9 0.0 0.0 4 C dxz 3.0 6.7 0.0 0.0 0.0 0.0 4 C dyz 0.0 0.1 0.0 1.9 0.0 0.0 4 C dx2y2 0.1 0.1 0.0 4.0 0.0 0.0 4 C dxy 0.7 1.5 0.0 0.1 0.0 0.0 5 C pz 0.1 0.2 0.0 0.4 0.0 0.0 5 C px 0.2 0.6 0.0 0.2 0.0 0.0 5 C dz2 0.9 2.2 0.0 2.3 0.0 0.0 5 C dxz 1.8 3.2 0.0 7.4 0.0 0.0 5 C dyz 0.1 0.5 0.0 1.2 0.0 0.0 5 C dx2y2 0.6 1.2 0.0 2.0 0.0 0.0 5 C dxy 0.6 1.0 0.0 1.3 0.0 0.0 6 C pz 0.1 0.3 0.0 0.4 0.0 0.0 6 C px 0.2 0.6 0.0 0.2 0.0 0.0 6 C dz2 0.5 2.3 0.0 1.9 0.0 0.0 6 C dxz 1.1 2.8 0.0 8.6 0.0 0.0 6 C dyz 0.3 0.8 0.0 0.3 0.0 0.0 6 C dx2y2 0.7 1.9 0.0 0.8 0.0 0.0 6 C dxy 0.3 0.4 0.0 2.4 0.0 0.0 7 C s 0.1 0.0 0.0 0.2 0.0 0.0 7 C pz 0.3 0.9 0.0 0.0 0.0 0.0 7 C px 0.0 0.0 0.0 0.1 0.0 0.0 7 C py 0.1 0.2 0.0 0.0 0.0 0.0 7 C dz2 0.1 0.0 0.0 5.7 0.0 0.0 7 C dxz 1.0 6.8 0.0 0.0 0.0 0.0 7 C dyz 0.0 0.1 0.0 1.9 0.0 0.0 7 C dx2y2 0.1 0.1 0.0 3.8 0.1 0.0 7 C dxy 0.4 1.5 0.0 0.1 0.0 0.0 8 C pz 0.1 0.2 0.0 0.4 0.0 0.0 8 C px 0.2 0.6 0.0 0.2 0.0 0.0 8 C py 0.0 0.0 0.0 0.1 0.0 0.0 8 C dz2 0.6 2.4 0.0 2.2 0.0 0.0 8 C dxz 1.6 3.2 0.0 7.5 0.0 0.0 8 C dyz 0.0 0.6 0.0 1.2 0.0 0.0 8 C dx2y2 0.4 1.2 0.0 1.9 0.0 0.0 8 C dxy 0.5 1.1 0.0 1.3 0.0 0.0 9 C pz 0.2 0.3 0.0 0.4 0.0 0.0 9 C px 0.2 0.7 0.0 0.2 0.0 0.0 9 C py 0.1 0.1 0.0 0.1 0.0 0.0 9 C dz2 0.9 2.4 0.0 1.9 0.0 0.0 9 C dxz 1.5 2.7 0.0 8.6 0.0 0.0 9 C dyz 0.3 1.0 0.0 0.3 0.0 0.0 9 C dx2y2 0.8 2.0 0.0 0.8 0.0 0.0 9 C dxy 0.2 0.4 0.0 2.4 0.0 0.0 10 C s 0.4 0.1 0.1 0.0 0.0 0.0 10 C pz 0.2 0.2 0.2 0.0 0.3 0.0 10 C px 0.0 0.0 0.0 0.4 0.0 0.0 10 C py 0.1 0.1 0.2 0.0 0.0 0.2 10 C dz2 0.4 0.0 0.1 0.6 0.2 0.1 10 C dxz 0.0 3.0 0.2 0.0 0.2 0.0 10 C dyz 0.4 0.2 0.8 0.1 0.2 0.6 10 C dx2y2 0.0 0.0 0.0 0.6 0.2 0.1 10 C dxy 0.1 0.7 0.2 0.1 0.0 0.2 11 C pz 0.0 0.1 0.0 0.0 0.0 0.0 11 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 11 C dxz 0.1 0.3 0.0 0.0 0.0 0.0 11 C dyz 0.0 0.5 0.1 0.0 0.0 0.1 11 C dx2y2 0.0 0.1 0.1 0.0 0.0 0.0 12 C s 2.6 1.1 0.9 0.0 6.4 0.0 12 C pz 0.0 0.0 1.4 0.0 3.1 0.4 12 C px 0.1 0.0 0.1 0.0 0.3 0.0 12 C py 2.2 0.5 0.9 0.0 0.5 1.6 12 C dz2 0.2 0.0 5.5 0.0 0.0 4.3 12 C dxz 0.6 0.5 1.7 0.0 0.0 0.6 12 C dyz 2.3 1.4 4.2 0.0 9.7 0.2 12 C dx2y2 0.7 0.8 3.5 0.0 2.5 2.0 12 C dxy 1.4 0.0 0.0 0.0 0.2 0.4 13 O s 0.0 0.0 2.0 0.0 4.3 0.5 13 O pz 0.1 0.0 0.2 0.0 2.7 0.2 13 O px 0.0 0.0 0.0 0.0 0.2 0.0 13 O py 0.1 0.0 1.3 0.0 0.3 0.3 13 O dz2 3.0 0.0 0.4 0.1 29.1 0.0 13 O dxz 0.0 0.3 0.2 0.0 8.4 0.0 13 O dyz 2.9 0.8 27.4 0.1 13.3 5.3 13 O dx2y2 3.6 1.4 9.3 0.0 0.0 0.7 13 O dxy 0.0 0.0 0.5 0.0 1.3 0.3 14 O s 6.3 2.2 3.0 0.0 0.1 1.2 14 O pz 0.6 0.3 0.5 0.0 0.5 2.9 14 O px 0.0 0.0 0.0 0.0 0.1 0.6 14 O py 1.7 0.5 0.1 0.0 0.2 2.4 14 O dz2 0.2 0.1 0.1 0.0 4.9 30.4 14 O dxz 3.5 1.2 3.4 0.0 0.1 10.3 14 O dyz 4.5 2.4 12.6 0.0 4.0 10.6 14 O dx2y2 30.9 8.9 7.3 0.0 3.0 4.1 14 O dxy 1.4 1.8 5.0 0.0 1.8 0.2 18 H s 0.1 0.2 0.0 0.0 0.0 0.0 18 H pz 0.1 0.1 0.0 0.0 0.0 0.0 22 H s 0.1 0.1 0.0 0.0 0.0 0.0 22 H pz 0.1 0.2 0.0 0.0 0.0 0.0 23 H s 0.1 0.3 0.0 0.1 0.0 0.0 23 H pz 0.1 0.3 0.0 0.0 0.0 0.0 23 H py 0.2 0.3 0.0 0.0 0.0 0.0 24 H s 0.1 0.0 0.0 1.7 0.0 0.0 24 H pz 0.2 0.4 0.0 0.8 0.0 0.0 24 H px 0.3 0.7 0.0 0.3 0.0 0.0 24 H py 0.0 0.0 0.0 0.2 0.0 0.0 25 H s 0.0 0.1 0.0 1.7 0.0 0.0 25 H pz 0.2 0.5 0.0 0.8 0.0 0.0 25 H px 0.2 0.6 0.0 0.4 0.0 0.0 25 H py 0.1 0.2 0.0 0.1 0.0 0.0 26 H s 0.1 0.0 0.0 1.7 0.0 0.0 26 H pz 0.3 0.4 0.0 0.9 0.0 0.0 26 H px 0.3 0.6 0.0 0.3 0.0 0.0 26 H py 0.1 0.0 0.0 0.2 0.0 0.0 27 H s 0.1 0.1 0.0 1.7 0.0 0.0 27 H pz 0.3 0.4 0.0 0.8 0.0 0.0 27 H px 0.2 0.6 0.0 0.4 0.0 0.0 27 H py 0.1 0.1 0.0 0.2 0.0 0.0 28 H s 0.1 0.4 0.0 0.1 0.1 0.0 28 H pz 0.1 0.6 0.0 0.0 0.1 0.0 28 H py 0.0 0.2 0.0 0.0 0.0 0.0 31 H s 0.1 0.2 0.0 0.0 0.0 0.0 31 H pz 0.0 0.1 0.0 0.0 0.0 0.0 32 H s 0.7 0.3 2.8 0.0 0.2 11.0 32 H pz 0.3 0.1 3.0 0.0 0.0 6.2 32 H px 0.1 0.0 0.3 0.0 0.0 0.9 32 H py 0.2 0.1 0.0 0.0 0.5 1.0 ***************************** * 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 5.9507 6.0000 0.0493 3.9728 3.9728 -0.0000 1 C 6.1114 6.0000 -0.1114 4.2150 4.2150 -0.0000 2 C 5.9653 6.0000 0.0347 3.9577 3.9577 -0.0000 3 C 5.8713 6.0000 0.1287 3.9095 3.9095 0.0000 4 C 6.0069 6.0000 -0.0069 3.9205 3.9205 0.0000 5 C 6.0131 6.0000 -0.0131 3.8423 3.8423 0.0000 6 C 6.0066 6.0000 -0.0066 3.8607 3.8607 -0.0000 7 C 6.0068 6.0000 -0.0068 3.9291 3.9291 -0.0000 8 C 6.0075 6.0000 -0.0075 3.8173 3.8173 -0.0000 9 C 6.0037 6.0000 -0.0037 3.8432 3.8432 0.0000 10 C 5.9886 6.0000 0.0114 3.8615 3.8615 0.0000 11 C 5.9244 6.0000 0.0756 3.9746 3.9746 -0.0000 12 C 5.8733 6.0000 0.1267 4.3550 4.3550 0.0000 13 O 8.2215 8.0000 -0.2215 2.2564 2.2564 -0.0000 14 O 8.1748 8.0000 -0.1748 2.2663 2.2663 -0.0000 15 H 0.9988 1.0000 0.0012 0.9932 0.9932 0.0000 16 H 0.9977 1.0000 0.0023 0.9886 0.9886 -0.0000 17 H 0.9933 1.0000 0.0067 0.9864 0.9864 -0.0000 18 H 1.0067 1.0000 -0.0067 0.9729 0.9729 0.0000 19 H 1.0020 1.0000 -0.0020 0.9939 0.9939 0.0000 20 H 0.9951 1.0000 0.0049 0.9873 0.9873 0.0000 21 H 0.9793 1.0000 0.0207 0.9972 0.9972 -0.0000 22 H 1.0059 1.0000 -0.0059 0.9860 0.9860 0.0000 23 H 1.0174 1.0000 -0.0174 0.9927 0.9927 0.0000 24 H 1.0309 1.0000 -0.0309 0.9847 0.9847 0.0000 25 H 1.0320 1.0000 -0.0320 0.9850 0.9850 -0.0000 26 H 1.0113 1.0000 -0.0113 1.0034 1.0034 0.0000 27 H 1.0313 1.0000 -0.0313 0.9868 0.9868 -0.0000 28 H 1.0020 1.0000 -0.0020 0.9967 0.9967 0.0000 29 H 0.9733 1.0000 0.0267 1.0095 1.0095 -0.0000 30 H 0.9869 1.0000 0.0131 0.9873 0.9873 -0.0000 31 H 0.9883 1.0000 0.0117 0.9899 0.9899 0.0000 32 H 0.8218 1.0000 0.1782 1.0358 1.0358 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0768 B( 0-C , 15-H ) : 0.9644 B( 0-C , 16-H ) : 0.9623 B( 0-C , 17-H ) : 0.9649 B( 1-C , 2-C ) : 1.0696 B( 1-C , 3-C ) : 1.0546 B( 1-C , 18-H ) : 0.9216 B( 2-C , 19-H ) : 0.9646 B( 2-C , 20-H ) : 0.9638 B( 2-C , 21-H ) : 0.9631 B( 3-C , 4-C ) : 1.0375 B( 3-C , 22-H ) : 0.9190 B( 3-C , 23-H ) : 0.9207 B( 4-C , 5-C ) : 1.3782 B( 4-C , 9-C ) : 1.3795 B( 5-C , 6-C ) : 1.3759 B( 5-C , 24-H ) : 0.9816 B( 6-C , 7-C ) : 1.3989 B( 6-C , 25-H ) : 0.9829 B( 7-C , 8-C ) : 1.3719 B( 7-C , 10-C ) : 1.0081 B( 8-C , 9-C ) : 1.3688 B( 8-C , 26-H ) : 0.9795 B( 9-C , 27-H ) : 0.9838 B( 10-C , 11-C ) : 1.0730 B( 10-C , 12-C ) : 0.9157 B( 10-C , 28-H ) : 0.8911 B( 11-C , 29-H ) : 0.9592 B( 11-C , 30-H ) : 0.9638 B( 11-C , 31-H ) : 0.9614 B( 12-C , 13-O ) : 2.0832 B( 12-C , 14-O ) : 1.2571 B( 14-O , 32-H ) : 0.9472 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 35 sec Total time .... 35.556 sec Sum of individual times .... 34.729 sec ( 97.7%) Fock matrix formation .... 30.315 sec ( 85.3%) Split-RI-J .... 2.559 sec ( 8.4% of F) Chain of spheres X .... 23.705 sec ( 78.2% of F) XC integration .... 3.438 sec ( 11.3% of F) Basis function eval. .... 0.780 sec ( 22.7% of XC) Density eval. .... 1.357 sec ( 39.5% of XC) XC-Functional eval. .... 0.123 sec ( 3.6% of XC) XC-Potential eval. .... 0.383 sec ( 11.1% of XC) Diagonalization .... 0.070 sec ( 0.2%) Density matrix formation .... 0.032 sec ( 0.1%) Population analysis .... 1.323 sec ( 3.7%) Initial guess .... 0.057 sec ( 0.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.036 sec ( 0.1%) DIIS solution .... 0.079 sec ( 0.2%) SOSCF solution .... 0.478 sec ( 1.3%) Grid generation .... 2.375 sec ( 6.7%) Maximum memory used throughout the entire SCF-calculation: 68.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -655.822372183196 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** MakePlots. Basename = [E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq] --------------- PLOT GENERATION --------------- choosing x-range = -12.440227 .. 20.384898 choosing y-range = -11.414202 .. 13.167989 choosing z-range = -11.198211 .. 11.052507 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ GBW-File ... E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.gbw PlotType ... DENSITY-PLOT ElDens File ... E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp Output file ... electrondensity Format ... Gaussian-Cube Resolution ... 100 100 100 Boundaries ... -12.440227 20.384898 (x direction) -11.414202 13.167989 (y direction) -11.198211 11.052507 (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/ibuprofen/ibuprofen_orca_opt_freq.gbw Electron density ... E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.scfp SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=144 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 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 ... 933 # of shells in Aux-J ... 315 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 ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 The origin for moment calculation is the CENTER OF MASS = ( 5.366955, 0.769697 -0.529627) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 19.26529 -2.36342 -2.12538 Nuclear contribution : -19.52836 2.77846 2.54800 ----------------------------------------- Total Dipole Moment : -0.26308 0.41504 0.42263 ----------------------------------------- Magnitude (a.u.) : 0.64814 Magnitude (Debye) : 1.64743 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.045326 0.008486 0.008068 Rotational constants in MHz : 1358.845013 254.392058 241.862058 Dipole components along the rotational axes: x,y,z [a.u.] : 0.378995 0.066416 0.521567 x,y,z [Debye]: 0.963330 0.168817 1.325718 --------- ORCA_2AIM --------- basename on input = E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq Check for input file ... done Reading the gbw file ... done Writing the WFN file ... done Writing the WFX file ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=144 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 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 ... 933 # of shells in Aux-J ... 315 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 ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 --------- SHARK INITIALIZATION DONE --------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 33 Basis set dimensions ... 300 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... HESS GRID --------- General Integration Accuracy IntAcc ... 4.629 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 5 (Lebedev-434) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 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 ... 227533 Total number of batches ... 3571 Average number of points per batch ... 63 Average number of grid points per atom ... 6895 Building densities ... done ( 0.0 sec) Calculating rho(r) on the grid ... done ( 0.6 sec) Building xc-kernel on the grid ... done ( 0.2 sec) done ( 3.4 sec) Nuclear repulsion Hessian (SHARK) ... done ( 0.0 sec) ---------------------------------------------------------- Detailed info about batch handling over perturbations ---------------------------------------------------------- Number of atoms 33 Total number of perturbations 99 Number of perturbations per process 13 Storage mode InCore Batching info for step 0 Memory available ... 1005.4 MB Memory needed per perturbation ... 0.7 MB Number of perturbations per batch ... 13 Number of batches ... 1 Batching info for step 1 Memory available ... 996.4 MB Memory needed per perturbation ... 0.3 MB Number of perturbations per batch ... 13 Number of batches ... 1 Batching info for step 2 Memory available ... 992.0 MB Memory needed per perturbation ... 0.0 MB Number of perturbations per batch ... 1 Number of batches ... 13 Batching info for step 3 Memory available ... 1005.4 MB Memory needed per perturbation ... 5.6 MB Number of perturbations per batch ... 15 Number of batches ... 1 Batching info for step 4 Memory available ... 1000.9 MB Memory needed per perturbation ... 2.8 MB Number of perturbations per batch ... 13 Number of batches ... 1 Batching info for step 5 Memory available ... 1000.9 MB Memory needed per perturbation ... 17.9 MB Number of perturbations per batch ... 13 Number of batches ... 1 Batching info for step 6 Memory available ... 1000.9 MB Memory needed per perturbation ... 5.9 MB Number of perturbations per batch ... 13 Number of batches ... 1 ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives (SHARK) ... done ( 0.2 sec) Transforming the overlap derivative matrices ... done ( 0.3 sec) Making the Q(x) pseudodensities ... done ( 0.4 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.2 sec) Calculating energy weighted overlap derivatives ... done ( 0.9 sec) Two electron integral derivatives (SHARK-RI) ... ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.013 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.020 sec done= 736950 ( 87.2%) skipped= 108489 -> L=1 0: 0.031 sec done= 833077 ( 87.0%) skipped= 124068 -> L=1 1: 0.015 sec done= 246536 ( 87.3%) skipped= 36019 -> L=2 0: 0.013 sec done= 240531 ( 84.3%) skipped= 44747 -> L=2 1: 0.013 sec done= 135788 ( 84.7%) skipped= 24547 -> L=2 2: 0.004 sec done= 21921 ( 87.0%) skipped= 3279 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) -> Initializing variables - done ( 0.0 sec) -> Making Gradient pre-screening matrices - done ( 0.0 sec) -> Making 2-index derivative contributions - done ( 0.0 sec) -> Solving linear equations - (E:/orca_work/CYSC2023/ibuprofen/ibuprofen_orca_opt_freq.VCDJ.tmp)done ( 2.5 sec) -> Making 3-index derivative contributions (SC)- -> Generating integrals - -> L=0 0 : 0.001 sec done= 0 skipped= 0 prim-skipped= 0 -> L=1 0 : 0.000 sec done= 0 skipped= 0 prim-skipped= 0 -> L=1 1 : 0.000 sec done= 0 skipped= 0 prim-skipped= 0 -> L=2 0 : 0.000 sec done= 0 skipped= 0 prim-skipped= 0 -> L=2 1 : 0.089 sec done= 14422 skipped= 848 prim-skipped= 0 -> L=2 2 : 0.058 sec done= 12818 skipped= 862 prim-skipped= 0 -> L=0 0 : 0.197 sec done= 791162 skipped= 54613 prim-skipped= 0 -> L=1 0 : 0.338 sec done= 903085 skipped= 54200 prim-skipped= 0 -> L=1 1 : 0.277 sec done= 267758 skipped= 14797 prim-skipped= 0 -> L=2 0 : 0.151 sec done= 269221 skipped= 16169 prim-skipped= 0 -> L=2 1 : 0.146 sec done= 138379 skipped= 6686 prim-skipped= 0 -> L=2 2 : 0.009 sec done= 11141 skipped= 379 prim-skipped= 0 -> Three index derivative contributions ok - done ( 3.0 sec) -> Solving linear equations - done ( 2.0 sec) -> Finalizing RI-J right hand sides (SC) - -> Generating integrals - -> L=0 0 : 0.541 sec done= 845439 skipped= 0 prim-skipped= 0 -> L=1 0 : 1.112 sec done= 957145 skipped= 0 prim-skipped= 0 -> L=1 1 : 0.768 sec done= 282555 skipped= 0 prim-skipped= 0 -> L=2 0 : 0.462 sec done= 285278 skipped= 0 prim-skipped= 0 -> L=2 1 : 0.609 sec done= 160335 skipped= 0 prim-skipped= 0 -> L=2 2 : 0.176 sec done= 25200 skipped= 0 prim-skipped= 0 -> Finalized the RI-J right hand sides - done ( 4.0 sec) -> Preparing output - done ( 0.1 sec) ++ -> Making Gradient pre-screening matrices - done ( 0.0 sec) Making Derivative E-matrices ... done( 0.1 sec) -> L=2 1 2 1: 1.199 sec done= 9493 (= 58.6%) skipped= 6699 -> L=2 2 1 1: 0.672 sec done= 5878 (= 65.5%) skipped= 3092 -> L=2 2 2 0: 0.392 sec done= 5500 (= 60.7%) skipped= 3560 -> L=2 2 2 1: 0.628 sec done= 3181 (= 62.5%) skipped= 1909 -> L=2 2 2 2: 0.073 sec done= 245 (= 66.2%) skipped= 125 ->Total SHARK integral loop time = 3.085 sec -> L=0 0 0 0: 0.548 sec done= 266260 (= 59.1%) skipped= 184314 -> L=0 0 0 1: 2.391 sec done= 613279 (= 60.1%) skipped= 407825 -> L=0 0 0 2: 0.766 sec done= 173399 (= 57.0%) skipped= 131017 -> L=0 0 1 1: 1.425 sec done= 186397 (= 61.8%) skipped= 114995 -> L=0 0 1 2: 1.123 sec done= 100929 (= 59.0%) skipped= 70095 -> L=0 0 2 2: 0.194 sec done= 15890 (= 59.1%) skipped= 10990 -> L=0 1 0 1: 2.424 sec done= 355891 (= 61.1%) skipped= 226613 -> L=0 1 0 2: 1.895 sec done= 201373 (= 58.2%) skipped= 144719 -> L=0 1 1 1: 3.149 sec done= 216698 (= 63.2%) skipped= 125956 -> L=0 1 1 2: 2.467 sec done= 117434 (= 60.4%) skipped= 77004 -> L=0 1 2 2: 0.591 sec done= 18381 (= 60.1%) skipped= 12179 -> L=0 2 0 2: 0.410 sec done= 28324 (= 55.8%) skipped= 22413 -> L=0 2 1 1: 1.522 sec done= 61690 (= 60.9%) skipped= 39671 -> L=0 2 1 2: 1.162 sec done= 33366 (= 58.0%) skipped= 24151 -> L=1 1 1 1: 1.206 sec done= 33131 (= 65.3%) skipped= 17602 -> L=1 1 1 2: 2.019 sec done= 36067 (= 62.7%) skipped= 21450 ->Total LIBINT loop time = 24.411 sec +++done ( 39.7 sec) Exchange-correlation integral derivatives ... done ( 72.0 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.1 sec) Response fock operator R(S(x)) (SHARK-RIJCOSX) ... SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=144 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 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 ... 933 # of shells in Aux-J ... 315 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 ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 (SHARK-RIJ: ==>> SHARK/Split-RI-J: NDens=99 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 HaveExt=0 ==>> SHARK/AuxDens: NDens=99 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.345 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.331 sec done= 758479 ( 89.7%) skipped= 86960 -> L=1 0: 0.375 sec done= 851861 ( 89.0%) skipped= 105284 -> L=1 1: 0.220 sec done= 248944 ( 88.1%) skipped= 33611 -> L=2 0: 0.121 sec done= 244497 ( 85.7%) skipped= 40781 -> L=2 1: 0.077 sec done= 136639 ( 85.2%) skipped= 23696 -> L=2 2: 0.017 sec done= 21893 ( 86.9%) skipped= 3307 -> Aux basis density formed in 1.4 sec -> Solving linear equations - ok ( 0.1 sec) -> Making Hermite basis Coulomb matrix -> L=0 0: 0.166 sec done= 792307 ( 93.7%) skipped= 53132 -> L=1 0: 0.537 sec done= 902158 ( 94.3%) skipped= 54987 -> L=1 1: 0.254 sec done= 266960 ( 94.5%) skipped= 15595 -> L=2 0: 0.261 sec done= 268768 ( 94.2%) skipped= 16510 -> L=2 1: 0.146 sec done= 151809 ( 94.7%) skipped= 8526 -> L=2 2: 0.035 sec done= 24109 ( 95.7%) skipped= 1091 -> Hermite basis Coulomb matrix formed in 1.5 sec -> Making contracted Gaussian Coulomb matrix - ok ( 0.023 sec) ->Total Fock matrix time from Split-J part = 3.847 sec 3.9 sec)(COSX: %6.1lf sec) %6.1lf sec) %6.1lf sec) %6.1lf sec) %6.1lf sec) %6.1lf sec) %6.1lf sec) %6.1lf sec) done ( 72.2 sec) XC Response fock operator R(S(x)) ... done ( 34.8 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 1.3 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=144 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 33 Number of basis functions ... 300 Number of shells ... 144 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 ... 933 # of shells in Aux-J ... 315 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 ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 CP-SCF ITERATION 0: 4.5912e-01 ( 29.1 sec 0/ 99 done) CP-SCF ITERATION 1: 4.9849e-02 ( 29.1 sec 0/ 99 done) CP-SCF ITERATION 2: 1.8156e-02 ( 28.4 sec 0/ 99 done) CP-SCF ITERATION 3: 7.2701e-03 ( 29.1 sec 0/ 99 done) CP-SCF ITERATION 4: 3.1349e-03 ( 29.0 sec 3/ 99 done) CP-SCF ITERATION 5: 8.5084e-04 ( 29.1 sec 36/ 99 done) CP-SCF ITERATION 6: 2.2877e-04 ( 19.9 sec 72/ 99 done) CP-SCF ITERATION 7: 8.8625e-05 ( 12.0 sec 99/ 99 done) *** THE CP-SCF HAS CONVERGED *** ... done ( 206.8 sec) Forming perturbed density Hessian contributions ... done ( 0.2 sec) 2nd integral derivative contribs (SHARK-RI) ... ==>> SHARK/AuxDens: NDens=1 Thresh = 2.500000e-11 TCut= 2.500000e-12 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.025 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.023 sec done= 736950 ( 87.2%) skipped= 108489 -> L=1 0: 0.036 sec done= 833077 ( 87.0%) skipped= 124068 -> L=1 1: 0.017 sec done= 246536 ( 87.3%) skipped= 36019 -> L=2 0: 0.014 sec done= 240531 ( 84.3%) skipped= 44747 -> L=2 1: 0.013 sec done= 135788 ( 84.7%) skipped= 24547 -> L=2 2: 0.004 sec done= 21921 ( 87.0%) skipped= 3279 -> Aux basis density formed in 0.1 sec -> Solving linear equations - ok ( 0.0 sec) -> Making Gradient pre-screening matrices - done ( 0.0 sec) -> Making Aux_E - done ( 0.0 sec) Second derivative 2-index Hessian ... done ( 0.1 sec) Second derivative 3-index Hessian ... -> L=0 0 : 0.795 sec done= 686894 skipped= 158881 prim-skipped= 0 -> L=1 0 : 1.664 sec done= 783322 skipped= 173963 prim-skipped= 0 -> L=1 1 : 1.027 sec done= 233341 skipped= 49214 prim-skipped= 0 -> L=2 0 : 1.505 sec done= 225773 skipped= 59617 prim-skipped= 0 -> L=2 1 : 1.304 sec done= 128694 skipped= 31641 prim-skipped= 0 -> L=2 2 : 0.498 sec done= 20174 skipped= 5026 prim-skipped= 0 done ( 7.3 sec) First derivative 2-index x PAUX ... done ( 0.1 sec) First derivative 3-index x PTOT ... -> L=0 0 : 0.120 sec done= 748938 skipped= 96837 prim-skipped= 0 -> L=1 0 : 0.231 sec done= 854312 skipped= 102973 prim-skipped= 0 -> L=1 1 : 0.146 sec done= 251325 skipped= 31230 prim-skipped= 0 -> L=2 0 : 0.089 sec done= 248218 skipped= 37172 prim-skipped= 0 -> L=2 1 : 0.111 sec done= 139497 skipped= 20838 prim-skipped= 0 -> L=2 2 : 0.034 sec done= 22277 skipped= 2923 prim-skipped= 0 done ( 1.0 sec) Solving linear equations ... done ( 4.7 sec) 1st derivative integral Hessian terms ... done ( 0.0 sec) SHARK RIJ Hessian completed ... 13.4 sec ===>>> SHARK/SCF/2el Hess HFTyp=1 DoJ=0 DoX=1 ScalHFX= 0.200 ForceLibInt=1 UseGC -> Making Gradient pre-screening matrices - done ( 0.1 sec) -> L=0 0 0 0: 1.039 sec done= 160242 (= 35.6%) skipped= 290332 -> L=0 0 0 1: 4.893 sec done= 365486 (= 35.8%) skipped= 655618 -> L=0 0 0 2: 1.510 sec done= 88736 (= 29.1%) skipped= 215680 -> L=0 0 1 1: 3.242 sec done= 112074 (= 37.2%) skipped= 189318 -> L=0 0 1 2: 2.086 sec done= 54160 (= 31.7%) skipped= 116864 -> L=0 0 2 2: 0.432 sec done= 7824 (= 29.1%) skipped= 19056 -> L=0 1 0 1: 6.324 sec done= 210253 (= 36.1%) skipped= 372251 -> L=0 1 0 2: 4.128 sec done= 102141 (= 29.5%) skipped= 243951 -> L=0 1 1 1: 10.622 sec done= 128012 (= 37.4%) skipped= 214642 -> L=0 1 1 2: 7.094 sec done= 61536 (= 31.6%) skipped= 132902 -> L=0 1 2 2: 1.798 sec done= 8931 (= 29.2%) skipped= 21629 -> L=0 2 0 2: 1.031 sec done= 12054 (= 23.8%) skipped= 38683 -> L=0 2 1 1: 4.566 sec done= 31942 (= 31.5%) skipped= 69419 -> L=0 2 1 2: 2.830 sec done= 14943 (= 26.0%) skipped= 42574 -> L=0 2 2 2: 0.620 sec done= 2131 (= 23.6%) skipped= 6909 -> L=1 1 1 1: 4.393 sec done= 19961 (= 39.3%) skipped= 30772 -> L=1 1 1 2: 6.883 sec done= 18990 (= 33.0%) skipped= 38527 -> L=1 1 2 2: 1.719 sec done= 2722 (= 30.1%) skipped= 6318 -> L=1 2 1 2: 2.078 sec done= 4565 (= 28.2%) skipped= 11627 -> L=1 2 2 2: 0.778 sec done= 1325 (= 25.9%) skipped= 3795 -> L=2 2 2 2: 0.102 sec done= 93 (= 25.1%) skipped= 277 ->Total LIBINT loop time = 68.172 sec done ( 93.2 sec) Exchange-correlation Hessian ... done ( 57.8 sec) Dipole derivatives ... (center of mass: 5.366955, 0.769697 -0.529627)done ( 0.2 sec) Total SCF Hessian time: 0 days 0 hours 9 min 45 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire SCFHESS-calculation: 438.3 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 25.57 cm**-1 7: 36.65 cm**-1 8: 46.80 cm**-1 9: 52.44 cm**-1 10: 66.57 cm**-1 11: 109.71 cm**-1 12: 156.49 cm**-1 13: 198.20 cm**-1 14: 224.23 cm**-1 15: 233.71 cm**-1 16: 247.12 cm**-1 17: 257.34 cm**-1 18: 299.55 cm**-1 19: 319.48 cm**-1 20: 347.22 cm**-1 21: 385.22 cm**-1 22: 410.29 cm**-1 23: 423.97 cm**-1 24: 424.69 cm**-1 25: 452.43 cm**-1 26: 554.27 cm**-1 27: 568.17 cm**-1 28: 628.66 cm**-1 29: 647.38 cm**-1 30: 666.55 cm**-1 31: 722.02 cm**-1 32: 757.69 cm**-1 33: 808.55 cm**-1 34: 820.93 cm**-1 35: 839.65 cm**-1 36: 859.12 cm**-1 37: 861.64 cm**-1 38: 875.94 cm**-1 39: 890.47 cm**-1 40: 926.42 cm**-1 41: 956.19 cm**-1 42: 964.86 cm**-1 43: 990.17 cm**-1 44: 1004.19 cm**-1 45: 1011.39 cm**-1 46: 1031.55 cm**-1 47: 1079.15 cm**-1 48: 1090.53 cm**-1 49: 1104.32 cm**-1 50: 1134.03 cm**-1 51: 1139.68 cm**-1 52: 1178.46 cm**-1 53: 1183.53 cm**-1 54: 1196.06 cm**-1 55: 1218.07 cm**-1 56: 1228.31 cm**-1 57: 1237.06 cm**-1 58: 1277.27 cm**-1 59: 1302.74 cm**-1 60: 1304.04 cm**-1 61: 1337.69 cm**-1 62: 1355.03 cm**-1 63: 1363.09 cm**-1 64: 1369.85 cm**-1 65: 1391.03 cm**-1 66: 1394.34 cm**-1 67: 1404.91 cm**-1 68: 1406.11 cm**-1 69: 1451.25 cm**-1 70: 1456.48 cm**-1 71: 1460.10 cm**-1 72: 1460.98 cm**-1 73: 1468.87 cm**-1 74: 1469.64 cm**-1 75: 1475.26 cm**-1 76: 1481.78 cm**-1 77: 1544.16 cm**-1 78: 1624.44 cm**-1 79: 1669.66 cm**-1 80: 1847.41 cm**-1 81: 3006.65 cm**-1 82: 3013.94 cm**-1 83: 3016.38 cm**-1 84: 3021.64 cm**-1 85: 3039.14 cm**-1 86: 3064.05 cm**-1 87: 3072.48 cm**-1 88: 3089.66 cm**-1 89: 3094.40 cm**-1 90: 3101.94 cm**-1 91: 3113.47 cm**-1 92: 3120.47 cm**-1 93: 3140.04 cm**-1 94: 3157.79 cm**-1 95: 3165.14 cm**-1 96: 3174.54 cm**-1 97: 3184.24 cm**-1 98: 3735.27 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 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0.006004 0.003111 56 0.018259 0.015890 0.000003 -0.000159 0.006142 0.003162 57 0.039664 0.065820 0.000232 -0.000114 0.000780 0.003317 58 0.052866 0.114968 0.000511 -0.000102 0.000998 0.003622 59 0.068846 0.137071 0.000563 -0.000157 0.001639 0.004992 60 -0.028857 0.136859 0.001244 0.000258 -0.000311 -0.002000 61 0.084251 -0.438565 -0.003813 -0.000748 0.000696 0.005545 62 -0.013300 0.053999 0.000492 0.000093 -0.000099 -0.000417 63 0.061549 0.852902 0.005172 0.000733 -0.000581 -0.005428 64 -0.001996 -0.007934 0.000024 0.000031 -0.000107 -0.000444 65 -0.008479 -0.109045 -0.000685 -0.000090 0.000046 0.000314 66 0.006013 -0.000666 0.000086 0.000171 -0.005596 -0.000371 67 0.008055 -0.000989 0.000027 0.000089 -0.003505 -0.000691 68 -0.019458 0.002153 -0.000093 -0.000322 0.009608 0.003406 69 -0.002851 0.002738 0.000222 -0.000143 -0.000749 0.009908 70 -0.002515 0.004740 0.000313 -0.000158 0.000552 0.011175 71 -0.003640 0.005112 0.000361 -0.000173 0.001081 0.012751 72 0.000008 -0.000666 0.000187 0.003188 -0.345292 -0.043274 73 -0.000278 0.000533 -0.000121 -0.002882 0.320303 0.039063 74 -0.000276 0.001105 -0.000383 -0.005655 0.615720 0.074522 75 -0.000466 0.000348 0.002593 0.011083 -0.326506 0.006182 76 -0.000348 0.000239 0.001647 0.006601 -0.210182 0.004084 77 -0.000756 0.000561 0.003397 0.015604 -0.485190 0.009334 78 -0.000123 0.000542 -0.001931 -0.014055 -0.018916 0.190221 79 0.000160 -0.000584 0.002096 0.012954 0.018539 -0.179110 80 0.000337 -0.000988 0.003452 0.024385 0.035503 -0.341516 81 0.000172 0.003023 -0.000914 -0.005323 -0.027213 0.470503 82 0.000128 0.001623 -0.000577 -0.003527 -0.018326 0.302230 83 0.000392 0.004598 -0.001418 -0.007940 -0.041728 0.696319 84 0.000168 -0.000056 -0.018557 -0.037305 -0.008837 -0.000333 85 0.000250 -0.000071 -0.028268 -0.062024 -0.010141 -0.001073 86 0.000376 -0.000134 -0.037980 -0.084162 -0.014548 -0.001456 87 -0.000218 0.000799 -0.062693 -0.253937 -0.003620 -0.005818 88 -0.000386 0.001494 -0.132450 -0.444595 -0.006888 -0.011072 89 -0.000592 0.002300 -0.207983 -0.647784 -0.009734 -0.015903 90 -0.001148 0.004407 -0.722455 -0.156928 -0.003264 -0.005512 91 0.000064 -0.000260 0.047542 0.012699 0.000414 0.000275 92 -0.000063 0.000252 -0.043394 0.005410 -0.000095 -0.000126 93 -0.000436 0.001597 -0.240310 0.212693 0.002345 0.003693 94 -0.000422 0.001586 -0.244633 0.208203 0.002532 0.003622 95 0.000927 -0.003481 0.529328 -0.426911 -0.004584 -0.007401 96 0.000042 0.000019 0.000313 0.000024 0.000074 -0.000053 97 -0.000020 -0.000016 -0.000017 0.000145 -0.000049 -0.000015 98 -0.000067 0.000130 -0.000794 0.000263 -0.000149 0.000320 96 97 98 0 -0.000001 0.000035 0.000005 1 -0.000114 -0.000011 0.000002 2 -0.000162 0.000049 -0.000001 3 -0.000303 -0.000070 -0.000000 4 -0.000374 -0.000035 -0.000009 5 -0.000381 0.000010 0.000004 6 0.000074 -0.000073 0.000007 7 -0.000189 0.000180 -0.000001 8 -0.000057 0.000156 0.000003 9 0.000314 0.000333 0.000010 10 0.000132 0.000422 0.000010 11 -0.000641 0.000382 0.000003 12 0.001805 0.001456 0.000006 13 0.000776 -0.000729 0.000003 14 0.001839 -0.001278 0.000003 15 0.027015 0.002809 -0.000008 16 -0.022451 -0.002686 -0.000003 17 -0.042721 -0.005183 -0.000016 18 -0.038229 -0.002769 0.000006 19 -0.022803 -0.002077 -0.000022 20 -0.053102 -0.004693 -0.000013 21 -0.001948 -0.002304 0.000038 22 0.001307 -0.000919 -0.000056 23 0.002407 -0.002159 -0.000002 24 0.004860 -0.036687 -0.000009 25 -0.003997 0.032750 -0.000019 26 -0.007508 0.061876 -0.000007 27 0.000267 0.023427 0.000017 28 0.000845 0.012646 0.000015 29 0.001768 0.029759 0.000023 30 -0.000522 -0.000090 -0.000388 31 -0.000845 0.000129 -0.000060 32 -0.001338 0.000166 0.000676 33 -0.000358 0.000595 0.000131 34 -0.000283 0.000707 0.000001 35 -0.001079 0.001909 -0.000051 36 0.000057 -0.000028 0.001070 37 -0.000153 0.000071 0.002038 38 0.000094 0.000150 -0.002123 39 0.000008 -0.000130 -0.000038 40 0.000036 -0.000073 -0.000754 41 0.000011 -0.000079 -0.000398 42 0.000003 0.000023 0.020281 43 0.000066 -0.000001 0.021162 44 0.000009 -0.000014 -0.053733 45 0.001027 -0.000243 -0.000023 46 0.001020 -0.000301 -0.000031 47 0.001172 -0.000300 -0.000023 48 -0.000322 0.000169 0.000003 49 -0.000391 0.000099 -0.000012 50 0.001019 -0.000407 0.000011 51 -0.000665 -0.000429 -0.000056 52 0.001312 0.000736 0.000082 53 -0.000159 -0.000084 -0.000007 54 0.002669 0.000128 0.000002 55 0.004228 -0.000052 -0.000022 56 0.004397 -0.000020 -0.000030 57 0.000578 -0.001242 -0.000026 58 0.000696 -0.001354 -0.000042 59 0.001166 -0.001775 -0.000037 60 -0.000705 0.000354 -0.000061 61 0.001855 -0.000940 0.000117 62 -0.000300 -0.000046 -0.000015 63 -0.000722 0.001686 -0.000024 64 -0.000183 0.000088 -0.000050 65 0.000127 0.000003 0.000045 66 -0.004018 -0.001506 -0.000076 67 -0.002318 -0.000478 -0.000004 68 0.006466 0.000976 0.000052 69 -0.002005 -0.004219 -0.000063 70 -0.000757 -0.004303 -0.000049 71 -0.000652 -0.004892 -0.000067 72 -0.276931 -0.031456 -0.000086 73 0.252993 0.029100 0.000065 74 0.485423 0.056003 0.000120 75 0.411943 0.032628 0.000058 76 0.260860 0.021116 0.000033 77 0.603271 0.048723 0.000025 78 -0.051676 0.400595 0.000181 79 0.047116 -0.370220 0.000212 80 0.089452 -0.704093 0.000226 81 -0.010402 -0.231868 -0.000144 82 -0.007425 -0.146213 -0.000090 83 -0.016728 -0.337852 -0.000164 84 0.008569 0.002684 -0.000782 85 0.009647 0.000995 -0.001722 86 0.013880 0.001809 0.000238 87 0.003152 -0.006192 0.000128 88 0.006414 -0.011908 0.000449 89 0.009010 -0.017244 -0.000213 90 0.004637 -0.003269 -0.000372 91 -0.000708 -0.000301 -0.000013 92 0.000209 -0.000031 -0.000067 93 -0.002224 0.003055 -0.000279 94 -0.002313 0.003069 0.000103 95 0.004185 -0.006277 0.000728 96 -0.000043 0.000075 -0.330207 97 0.000054 0.000059 -0.345564 98 -0.000195 0.000085 0.876234 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 25.57 0.000011 0.05 0.000129 ( 0.000215 0.008366 -0.007709) 7: 36.65 0.000218 1.10 0.001857 (-0.039830 0.013708 -0.009100) 8: 46.80 0.000201 1.01 0.001339 ( 0.035632 -0.005470 0.006292) 9: 52.44 0.000057 0.29 0.000338 (-0.014985 -0.008282 0.006706) 10: 66.57 0.000035 0.17 0.000162 (-0.012488 -0.002504 0.000109) 11: 109.71 0.000013 0.07 0.000038 (-0.006097 0.000719 -0.000666) 12: 156.49 0.000019 0.09 0.000037 ( 0.002437 -0.005547 0.000593) 13: 198.20 0.000095 0.48 0.000150 ( 0.005026 0.000675 -0.011138) 14: 224.23 0.000085 0.43 0.000118 (-0.004722 -0.003058 0.009278) 15: 233.71 0.000040 0.20 0.000053 (-0.000909 -0.003430 0.006365) 16: 247.12 0.000032 0.16 0.000040 ( 0.005249 0.001247 -0.003313) 17: 257.34 0.000144 0.73 0.000175 (-0.002394 -0.006471 0.011286) 18: 299.55 0.000174 0.88 0.000181 (-0.002348 -0.006551 0.011530) 19: 319.48 0.000075 0.38 0.000073 ( 0.002484 -0.003200 -0.007543) 20: 347.22 0.000202 1.02 0.000182 ( 0.002264 -0.012300 0.005053) 21: 385.22 0.000083 0.42 0.000067 ( 0.002232 -0.004385 -0.006561) 22: 410.29 0.000019 0.10 0.000014 ( 0.003753 -0.000483 0.000403) 23: 423.97 0.000012 0.06 0.000009 ( 0.000329 0.002678 -0.001310) 24: 424.69 0.000153 0.77 0.000112 ( 0.001893 0.009991 -0.002997) 25: 452.43 0.001333 6.74 0.000920 (-0.020548 -0.022303 -0.000132) 26: 554.27 0.001435 7.25 0.000808 (-0.025430 0.009450 -0.008494) 27: 568.17 0.005747 29.04 0.003157 ( 0.008819 0.050631 -0.022700) 28: 628.66 0.008584 43.38 0.004261 ( 0.065226 -0.000898 0.002367) 29: 647.38 0.006209 31.38 0.002993 (-0.042233 0.025075 -0.024097) 30: 666.55 0.004889 24.71 0.002289 ( 0.011718 -0.035476 0.029882) 31: 722.02 0.008135 41.11 0.003516 ( 0.053907 0.024504 -0.003134) 32: 757.69 0.001775 8.97 0.000731 (-0.026083 0.004656 -0.005376) 33: 808.55 0.000936 4.73 0.000361 ( 0.008776 0.016857 -0.000434) 34: 820.93 0.003110 15.72 0.001182 (-0.034183 -0.003643 -0.000778) 35: 839.65 0.000078 0.39 0.000029 ( 0.001509 0.003463 -0.003829) 36: 859.12 0.001395 7.05 0.000507 ( 0.018992 0.006024 -0.010472) 37: 861.64 0.000130 0.66 0.000047 (-0.002716 0.004667 -0.004251) 38: 875.94 0.002560 12.94 0.000912 (-0.005687 0.023975 -0.017459) 39: 890.47 0.000649 3.28 0.000227 ( 0.000167 -0.014405 0.004470) 40: 926.42 0.000396 2.00 0.000133 (-0.010727 0.003444 0.002510) 41: 956.19 0.000208 1.05 0.000068 (-0.007731 0.002055 -0.001949) 42: 964.86 0.000016 0.08 0.000005 ( 0.001389 0.001547 -0.000985) 43: 990.17 0.000004 0.02 0.000001 (-0.001046 -0.000072 0.000384) 44: 1004.19 0.000171 0.86 0.000053 ( 0.006655 -0.000011 0.002981) 45: 1011.39 0.000790 3.99 0.000244 ( 0.015024 0.003554 0.002297) 46: 1031.55 0.000825 4.17 0.000250 (-0.014519 0.004524 0.004292) 47: 1079.15 0.003283 16.59 0.000949 (-0.004261 -0.029691 -0.007047) 48: 1090.53 0.002380 12.03 0.000681 ( 0.026008 -0.001905 -0.001033) 49: 1104.32 0.003995 20.19 0.001129 (-0.018585 -0.027795 0.003329) 50: 1134.03 0.000757 3.82 0.000208 (-0.006262 -0.005341 0.011851) 51: 1139.68 0.000943 4.77 0.000258 ( 0.007323 0.001787 -0.014192) 52: 1178.46 0.036735 185.64 0.009728 (-0.040936 -0.088818 0.012776) 53: 1183.53 0.003146 15.90 0.000829 ( 0.012418 -0.025692 0.003886) 54: 1196.06 0.000758 3.83 0.000198 (-0.009867 -0.009659 0.002649) 55: 1218.07 0.007784 39.34 0.001994 ( 0.013527 0.042139 -0.005960) 56: 1228.31 0.000507 2.56 0.000129 (-0.011095 0.001722 -0.001672) 57: 1237.06 0.000197 0.99 0.000050 (-0.004990 0.002989 -0.003971) 58: 1277.27 0.000500 2.53 0.000122 ( 0.001768 0.009072 -0.006062) 59: 1302.74 0.000637 3.22 0.000153 (-0.000494 0.004728 -0.011401) 60: 1304.04 0.000585 2.96 0.000140 ( 0.011752 0.001080 -0.000860) 61: 1337.69 0.000198 1.00 0.000046 (-0.005024 0.004531 -0.000625) 62: 1355.03 0.000166 0.84 0.000038 ( 0.000191 -0.002606 0.005611) 63: 1363.09 0.000396 2.00 0.000091 ( 0.007618 -0.005072 0.002635) 64: 1369.85 0.000530 2.68 0.000121 ( 0.000984 0.009112 -0.006068) 65: 1391.03 0.000830 4.19 0.000186 ( 0.005236 0.006110 -0.011019) 66: 1394.34 0.000672 3.40 0.000150 ( 0.001127 0.011938 0.002571) 67: 1404.91 0.001081 5.46 0.000240 (-0.013261 -0.003429 -0.007238) 68: 1406.11 0.013525 68.35 0.003002 (-0.027984 -0.041134 0.022946) 69: 1451.25 0.001553 7.85 0.000334 ( 0.007099 0.011004 0.012742) 70: 1456.48 0.000152 0.77 0.000033 (-0.003293 0.004298 0.001813) 71: 1460.10 0.000297 1.50 0.000063 (-0.000732 0.001852 0.007709) 72: 1460.98 0.001188 6.00 0.000254 ( 0.010289 0.009844 0.007144) 73: 1468.87 0.000747 3.78 0.000159 (-0.002914 -0.002480 0.012004) 74: 1469.64 0.002212 11.18 0.000470 (-0.009916 -0.013469 0.013787) 75: 1475.26 0.000841 4.25 0.000178 ( 0.003325 0.007750 0.010337) 76: 1481.78 0.001629 8.23 0.000343 (-0.000068 0.018459 0.001563) 77: 1544.16 0.005031 25.42 0.001017 ( 0.031333 -0.005768 -0.001306) 78: 1624.44 0.000002 0.01 0.000000 (-0.000192 0.000047 -0.000641) 79: 1669.66 0.000101 0.51 0.000019 ( 0.002927 -0.000451 0.003172) 80: 1847.41 0.050353 254.46 0.008506 ( 0.026948 -0.059935 -0.064708) 81: 3006.65 0.001292 6.53 0.000134 ( 0.005160 0.005696 0.008663) 82: 3013.94 0.003224 16.29 0.000334 (-0.016042 0.002215 0.008462) 83: 3016.38 0.005535 27.97 0.000573 (-0.008809 -0.014978 0.016455) 84: 3021.64 0.008955 45.25 0.000925 (-0.028227 -0.007758 -0.008238) 85: 3039.14 0.004385 22.16 0.000450 ( 0.013017 -0.015678 0.005916) 86: 3064.05 0.003052 15.43 0.000311 (-0.002486 -0.002339 -0.017298) 87: 3072.48 0.001539 7.78 0.000156 (-0.006410 -0.007744 -0.007432) 88: 3089.66 0.001246 6.30 0.000126 (-0.002240 -0.004283 0.010123) 89: 3094.40 0.009677 48.90 0.000976 (-0.003545 -0.022222 -0.021669) 90: 3101.94 0.006369 32.18 0.000641 ( 0.001657 -0.022723 0.011028) 91: 3113.47 0.005358 27.08 0.000537 (-0.021757 0.007357 -0.003094) 92: 3120.47 0.004589 23.19 0.000459 ( 0.020590 0.003286 -0.004919) 93: 3140.04 0.001814 9.17 0.000180 ( 0.005238 0.001004 0.012323) 94: 3157.79 0.002168 10.95 0.000214 ( 0.014416 -0.002174 -0.001294) 95: 3165.14 0.001899 9.60 0.000187 (-0.010387 -0.003125 -0.008341) 96: 3174.54 0.002836 14.33 0.000279 (-0.001234 -0.006716 -0.015235) 97: 3184.24 0.000559 2.82 0.000055 ( 0.001267 0.004149 0.005994) 98: 3735.27 0.014333 72.43 0.001197 (-0.015655 -0.017892 0.025145) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 6 The total number of vibrations considered is 93 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 206.28 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 25.57 E(vib) ... 0.56 freq. 36.65 E(vib) ... 0.54 freq. 46.80 E(vib) ... 0.53 freq. 52.44 E(vib) ... 0.52 freq. 66.57 E(vib) ... 0.50 freq. 109.71 E(vib) ... 0.45 freq. 156.49 E(vib) ... 0.40 freq. 198.20 E(vib) ... 0.35 freq. 224.23 E(vib) ... 0.33 freq. 233.71 E(vib) ... 0.32 freq. 247.12 E(vib) ... 0.31 freq. 257.34 E(vib) ... 0.30 freq. 299.55 E(vib) ... 0.26 freq. 319.48 E(vib) ... 0.25 freq. 347.22 E(vib) ... 0.23 freq. 385.22 E(vib) ... 0.20 freq. 410.29 E(vib) ... 0.19 freq. 423.97 E(vib) ... 0.18 freq. 424.69 E(vib) ... 0.18 freq. 452.43 E(vib) ... 0.16 freq. 554.27 E(vib) ... 0.12 freq. 568.17 E(vib) ... 0.11 freq. 628.66 E(vib) ... 0.09 freq. 647.38 E(vib) ... 0.09 freq. 666.55 E(vib) ... 0.08 freq. 722.02 E(vib) ... 0.07 freq. 757.69 E(vib) ... 0.06 freq. 808.55 E(vib) ... 0.05 freq. 820.93 E(vib) ... 0.05 freq. 839.65 E(vib) ... 0.04 freq. 859.12 E(vib) ... 0.04 freq. 861.64 E(vib) ... 0.04 freq. 875.94 E(vib) ... 0.04 freq. 890.47 E(vib) ... 0.04 freq. 926.42 E(vib) ... 0.03 freq. 956.19 E(vib) ... 0.03 freq. 964.86 E(vib) ... 0.03 freq. 990.17 E(vib) ... 0.02 freq. 1004.19 E(vib) ... 0.02 freq. 1011.39 E(vib) ... 0.02 freq. 1031.55 E(vib) ... 0.02 freq. 1079.15 E(vib) ... 0.02 freq. 1090.53 E(vib) ... 0.02 freq. 1104.32 E(vib) ... 0.02 freq. 1134.03 E(vib) ... 0.01 freq. 1139.68 E(vib) ... 0.01 freq. 1178.46 E(vib) ... 0.01 freq. 1183.53 E(vib) ... 0.01 freq. 1196.06 E(vib) ... 0.01 freq. 1218.07 E(vib) ... 0.01 freq. 1228.31 E(vib) ... 0.01 freq. 1237.06 E(vib) ... 0.01 freq. 1277.27 E(vib) ... 0.01 freq. 1302.74 E(vib) ... 0.01 freq. 1304.04 E(vib) ... 0.01 freq. 1337.69 E(vib) ... 0.01 freq. 1355.03 E(vib) ... 0.01 freq. 1363.09 E(vib) ... 0.01 freq. 1369.85 E(vib) ... 0.01 freq. 1391.03 E(vib) ... 0.00 freq. 1394.34 E(vib) ... 0.00 freq. 1404.91 E(vib) ... 0.00 freq. 1406.11 E(vib) ... 0.00 freq. 1451.25 E(vib) ... 0.00 freq. 1456.48 E(vib) ... 0.00 freq. 1460.10 E(vib) ... 0.00 freq. 1460.98 E(vib) ... 0.00 freq. 1468.87 E(vib) ... 0.00 freq. 1469.64 E(vib) ... 0.00 freq. 1475.26 E(vib) ... 0.00 freq. 1481.78 E(vib) ... 0.00 freq. 1544.16 E(vib) ... 0.00 freq. 1624.44 E(vib) ... 0.00 freq. 1669.66 E(vib) ... 0.00 freq. 1847.41 E(vib) ... 0.00 freq. 3006.65 E(vib) ... 0.00 freq. 3013.94 E(vib) ... 0.00 freq. 3016.38 E(vib) ... 0.00 freq. 3021.64 E(vib) ... 0.00 freq. 3039.14 E(vib) ... 0.00 freq. 3064.05 E(vib) ... 0.00 freq. 3072.48 E(vib) ... 0.00 freq. 3089.66 E(vib) ... 0.00 freq. 3094.40 E(vib) ... 0.00 freq. 3101.94 E(vib) ... 0.00 freq. 3113.47 E(vib) ... 0.00 freq. 3120.47 E(vib) ... 0.00 freq. 3140.04 E(vib) ... 0.00 freq. 3157.79 E(vib) ... 0.00 freq. 3165.14 E(vib) ... 0.00 freq. 3174.54 E(vib) ... 0.00 freq. 3184.24 E(vib) ... 0.00 freq. 3735.27 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -655.82237218 Eh Zero point energy ... 0.28367757 Eh 178.01 kcal/mol Thermal vibrational correction ... 0.01285119 Eh 8.06 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -655.52301087 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01568374 Eh 9.84 kcal/mol Non-thermal (ZPE) correction 0.28367757 Eh 178.01 kcal/mol ----------------------------------------------------------------------- Total correction 0.29936131 Eh 187.85 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -655.52301087 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -655.52206666 Eh The point group will now be determined using a tolerance of 1.0000e-04. WARNING (ORCA_SYM): The standard basis set is uninitialized at this point. The point group is determined without considering basis set information. Splitting atom subsets according to nuclear charge, mass and basis set. Splitting atom subsets according to distance from the molecule's center. Identifying relative distance patterns of the atoms. Splitting atom subsets according to atoms' relative distance patterns. Bring atoms of each subset into input order. The molecule is neither linear nor planar. There is at least one atom subset not centered around the molecule's center. The molecule does not have a center of inversion. Analyzing the first atom subset for its symmetry. The subset consists of a single off-center atom. No testing is needed for point group C1. This point group has been found: C1 Largest non-degenerate subgroup: C1 Mass-centered symmetry-perfected Cartesians (point group C1): Atom Symmetry-perfected Cartesians (x, y, z; au) 0 -9.815248007661 2.576346334172 0.846072041170 1 -6.945524014344 2.451893434542 0.458582820294 2 -6.202931545474 3.441156354849 -2.161472855275 3 -5.966295021193 -0.264793735121 0.936912475530 4 -3.120333760950 -0.547363559902 0.910272133543 5 -1.649183886585 0.319634655916 2.942100130961 6 0.980875611912 0.106510934927 2.916891115906 7 2.239053781233 -0.995509887885 0.861280120358 8 0.780226161275 -1.871898611187 -1.172416026959 9 -1.850139199024 -1.647242932353 -1.142559672440 10 5.111663057161 -1.293481421373 0.875415429785 11 5.944452714343 -4.059365068505 1.153197570635 12 6.200018904750 -0.139399559238 -1.527383772819 13 6.650309250511 -1.277281165793 -3.453173730704 14 6.571609687376 2.369810262724 -1.301905317285 15 -10.807181619318 1.353196712194 -0.522766120668 16 -10.361151354870 1.951265664711 2.757385600203 17 -10.528503162672 4.515819706557 0.583902610023 18 -6.051832183621 3.691883079459 1.885490625432 19 -7.057636795296 2.277327729943 -3.668583563573 20 -6.862498774704 5.398292189265 -2.434805570295 21 -4.141015220035 3.421011813060 -2.440549383618 22 -6.692733738935 -0.902279788013 2.786510708028 23 -6.804364998588 -1.538063830463 -0.488625028028 24 -2.576541881988 1.173289451111 4.582134026375 25 2.074896596247 0.802814395932 4.527440939389 26 1.712118882177 -2.727390712410 -2.806334715995 27 -2.941998667697 -2.346562454251 -2.753211198964 28 5.848958473799 -0.175527139513 2.467564814163 29 5.321292325779 -5.183899123753 -0.479388954377 30 8.017943008896 -4.207684748186 1.267254090703 31 5.128781097400 -4.885771860746 2.878332156887 32 7.177944585525 2.961586807744 -2.934463581441 Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.045326 0.008486 0.008068 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02267447 Eh 14.23 kcal/mol Rotational entropy ... 0.01549840 Eh 9.73 kcal/mol Translational entropy ... 0.01989675 Eh 12.49 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.05806962 Eh 36.44 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12 : -------------------------------------------------------- | sn= 1 | S(rot)= 0.01549840 Eh 9.73 kcal/mol| | sn= 2 | S(rot)= 0.01484395 Eh 9.31 kcal/mol| | sn= 3 | S(rot)= 0.01446111 Eh 9.07 kcal/mol| | sn= 4 | S(rot)= 0.01418949 Eh 8.90 kcal/mol| | sn= 5 | S(rot)= 0.01397880 Eh 8.77 kcal/mol| | sn= 6 | S(rot)= 0.01380666 Eh 8.66 kcal/mol| | sn= 7 | S(rot)= 0.01366111 Eh 8.57 kcal/mol| | sn= 8 | S(rot)= 0.01353503 Eh 8.49 kcal/mol| | sn= 9 | S(rot)= 0.01342383 Eh 8.42 kcal/mol| | sn=10 | S(rot)= 0.01332435 Eh 8.36 kcal/mol| | sn=11 | S(rot)= 0.01323436 Eh 8.30 kcal/mol| | sn=12 | S(rot)= 0.01315220 Eh 8.25 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -655.52206666 Eh Total entropy correction ... -0.05806962 Eh -36.44 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -655.58013629 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.24223589 Eh 152.00 kcal/mol Timings for individual modules: Sum of individual times ... 1061.467 sec (= 17.691 min) GTO integral calculation ... 4.307 sec (= 0.072 min) 0.4 % SCF iterations ... 354.656 sec (= 5.911 min) 33.4 % SCF Gradient evaluation ... 106.265 sec (= 1.771 min) 10.0 % Geometry relaxation ... 0.993 sec (= 0.017 min) 0.1 % Analytical frequency calculation... 585.689 sec (= 9.761 min) 55.2 % Orbital/Density plot generation ... 9.557 sec (= 0.159 min) 0.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 17 minutes 46 seconds 300 msec