***************** * 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 5.0.4 - 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 SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED Core in use : Haswell Copyright (c) 2011-2014, The OpenBLAS Project Your calculation utilizes the atom-pairwise dispersion correction with the Becke-Johnson damping scheme (D3BJ) Cite in your paper: S.Grimme, S.Ehrlich, L.Goerigk, J Comput Chem, (2011), 32, 1456–1465 S.Grimme, J.Antony, S.Ehrlich and H.Krieg, J.Chem.Phys., 132, (2010), 154104 ================================================================================ ----- 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 AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Instead of the default, updated atomic masses from 2016 are used. 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 = /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.inp | 1> !rijk b3lyp def2-svp d3bj autoaux mass2016 verytightscf verytightopt kdiis SOSCF | 2> ! printbasis largeprint DEFGRID3 | 3> | 4> %geom MaxIter 10000 end | 5> | 6> %scf MaxIter 5000 end | 7> | 8> %pal ncpus 16 end | 9> %maxcore 13000 | 10> | 11> | 12> | 13> * xyz 0 1 | 14> C -0.44360116 -0.03120812 -0.00000000 | 15> C 0.89007795 -0.80120808 -0.00000000 | 16> N -0.44360107 1.43879175 -0.00000000 | 17> C -1.13656569 1.92879164 1.20024991 | 18> C -1.77728021 -0.80120808 -0.00000000 | 19> S 2.44892335 0.09879112 -0.00000000 | 20> O 2.23847532 1.63663256 -0.82967198 | 21> O 2.95699167 0.39212433 1.65934396 | 22> N 3.65460062 -0.83617073 -0.81552982 | 23> C 4.29167271 -1.75431979 0.13947862 | 24> C 4.67011356 0.06216204 -1.38353658 | 25> C 0.17100593 1.99986398 4.31190777 | 26> C 0.17100593 0.45986378 4.31190777 | 27> C 0.17100593 -1.08013594 4.31190777 | 28> C 0.42909896 3.53986216 4.13536167 | 29> O -1.04414964 3.66276598 4.38920784 | 30> O 1.47004306 -1.83013594 4.31190777 | 31> O 1.27919483 4.77209425 4.04066277 | 32> O -1.12803304 -1.83013594 4.31190777 | 33> C 2.70369411 4.37829113 3.78429103 | 34> C -1.56104577 -2.08013773 5.72612095 | 35> H 0.89007777 -1.94120812 -0.00000000 | 36> H -0.94800389 1.79545844 -0.87365133 | 37> H -0.69516206 2.93303061 1.51051867 | 38> H -1.00543082 1.17788589 2.04791975 | 39> H -2.24650526 2.05545831 0.97311735 | 40> H -2.10636997 -0.99120808 1.07480228 | 41> H -1.64096677 -1.79730988 -0.53740108 | 42> H -2.57177281 -0.18510640 -0.53740120 | 43> H 4.27008677 -1.29340231 1.18192244 | 44> H 5.37268829 -1.93740046 -0.17274940 | 45> H 3.72629881 -2.74419069 0.14988175 | 46> H 5.67037296 -0.12091857 -0.86820936 | 47> H 4.35228825 1.14505970 -1.22254086 | 48> H 4.77521992 -0.14098883 -2.50035453 | 49> H 3.20274329 4.09482861 4.76927805 | 50> H 3.26138425 5.25433159 3.31404090 | 51> H 2.72957301 3.48642349 3.07471204 | 52> H -1.42000771 -1.13013840 6.34029484 | 53> H -0.93178958 -2.91883850 6.17357779 | 54> H -2.66042948 -2.38143754 5.73929262 | 55> * | 56> | 57> ****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 .... 2.0000e-07 Eh Max. Gradient TolMAXG .... 3.0000e-05 Eh/bohr RMS Gradient TolRMSG .... 8.0000e-06 Eh/bohr Max. Displacement TolMAXD .... 2.0000e-04 bohr RMS Displacement TolRMSD .... 1.0000e-04 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 = 1.713e-03 Small eigenvalue found = 4.228e-03 Small eigenvalue found = 7.340e-03 Small eigenvalue found = 1.498e-02 Small eigenvalue found = 1.641e-02 Small eigenvalue found = 2.105e-02 Small eigenvalue found = 2.283e-02 Small eigenvalue found = 2.845e-02 The first mode is .... 74 The number of degrees of freedom .... 117 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.5400 0.360100 2. B(N 2,C 0) 1.4700 0.417101 3. B(C 3,N 2) 1.4700 0.417101 4. B(C 4,C 0) 1.5400 0.360100 5. B(S 5,C 1) 1.8000 0.373576 6. B(O 6,S 5) 1.7600 0.387554 7. B(O 7,S 5) 1.7600 0.387554 8. B(N 8,S 5) 1.7300 0.432708 9. B(C 9,N 8) 1.4700 0.417101 10. B(C 10,N 8) 1.4700 0.417100 11. B(C 11,C 3) 3.3760 0.000424 12. B(C 12,C 11) 1.5400 0.360100 13. B(C 13,C 12) 1.5400 0.360100 14. B(C 14,C 11) 1.5714 0.320839 15. B(O 15,C 14) 1.5000 0.373573 16. B(O 16,C 13) 1.5000 0.373576 17. B(O 17,C 14) 1.5000 0.373562 18. B(O 18,C 13) 1.5000 0.373574 19. B(C 19,O 17) 1.5000 0.373572 20. B(C 20,O 18) 1.5000 0.373575 21. B(H 21,C 1) 1.1400 0.299676 22. B(H 22,N 2) 1.0700 0.347111 23. B(H 23,O 15) 2.9902 0.000300 24. B(H 23,C 14) 2.9192 0.000434 25. B(H 23,C 11) 3.0771 0.000243 26. B(H 23,C 3) 1.1400 0.299676 27. B(H 24,C 3) 1.1400 0.299676 28. B(H 24,C 11) 2.6805 0.001044 29. B(H 24,C 12) 2.6505 0.001166 30. B(H 24,O 15) 3.4143 0.000063 31. B(H 24,C 13) 3.4071 0.000072 32. B(H 25,C 3) 1.1400 0.299676 33. B(H 26,C 4) 1.1400 0.299676 34. B(H 27,C 4) 1.1400 0.299676 35. B(H 28,C 4) 1.1400 0.299676 36. B(H 29,C 9) 1.1400 0.299676 37. B(H 30,C 9) 1.1400 0.299676 38. B(H 31,C 9) 1.1400 0.299675 39. B(H 32,C 10) 1.1400 0.299676 40. B(H 33,C 10) 1.1400 0.299676 41. B(H 34,C 10) 1.1400 0.299676 42. B(H 35,C 19) 1.1400 0.299675 43. B(H 36,C 19) 1.1400 0.299675 44. B(H 37,O 7) 3.4102 0.000064 45. B(H 37,C 19) 1.1400 0.299676 46. B(H 38,C 20) 1.1400 0.299676 47. B(H 39,C 20) 1.1400 0.299676 48. B(H 40,C 20) 1.1400 0.299676 49. A(C 1,C 0,C 4) 120.0000 0.358827 50. A(C 1,C 0,N 2) 120.0000 0.365657 51. A(N 2,C 0,C 4) 120.0000 0.365657 52. A(S 5,C 1,H 21) 120.0000 0.330584 53. A(C 0,C 1,H 21) 120.0000 0.312867 54. A(C 0,C 1,S 5) 120.0000 0.380181 55. A(C 0,N 2,H 22) 109.4712 0.323531 56. A(C 0,N 2,C 3) 109.4712 0.372659 57. A(C 3,N 2,H 22) 109.4712 0.323531 58. A(H 23,C 3,H 25) 109.4712 0.274736 59. A(N 2,C 3,C 11) 125.2401 0.149112 60. A(N 2,C 3,H 23) 109.4712 0.318534 61. A(H 23,C 3,H 24) 109.4712 0.274736 62. A(N 2,C 3,H 24) 109.4712 0.318534 63. A(C 11,C 3,H 25) 123.9455 0.137641 64. A(C 11,C 3,H 24) 44.2715 0.137641 65. A(H 24,C 3,H 25) 109.4712 0.274736 66. A(N 2,C 3,H 25) 109.4712 0.318534 67. A(C 11,C 3,H 23) 65.2052 0.137641 68. A(H 27,C 4,H 28) 109.4712 0.274736 69. A(C 0,C 4,H 28) 109.4712 0.312867 70. A(H 26,C 4,H 28) 109.4712 0.274736 71. A(H 26,C 4,H 27) 109.4712 0.274736 72. A(C 0,C 4,H 26) 109.4712 0.312867 73. A(C 0,C 4,H 27) 109.4712 0.312867 74. A(C 1,S 5,O 7) 109.4712 0.403632 75. A(O 7,S 5,N 8) 109.4712 0.411997 76. A(C 1,S 5,O 6) 109.4712 0.403632 77. A(O 6,S 5,N 8) 109.4712 0.411997 78. A(C 1,S 5,N 8) 109.4712 0.411579 79. A(O 6,S 5,O 7) 109.4712 0.404039 80. A(C 9,N 8,C 10) 109.4712 0.372659 81. A(S 5,N 8,C 10) 109.4712 0.395488 82. A(S 5,N 8,C 9) 109.4712 0.395488 83. A(H 30,C 9,H 31) 109.4712 0.274736 84. A(H 29,C 9,H 31) 109.4712 0.274736 85. A(N 8,C 9,H 31) 109.4712 0.318534 86. A(H 29,C 9,H 30) 109.4712 0.274736 87. A(N 8,C 9,H 30) 109.4712 0.318534 88. A(N 8,C 9,H 29) 109.4712 0.318534 89. A(H 33,C 10,H 34) 109.4712 0.274736 90. A(H 32,C 10,H 34) 109.4712 0.274736 91. A(H 32,C 10,H 33) 109.4712 0.274736 92. A(N 8,C 10,H 33) 109.4712 0.318534 93. A(N 8,C 10,H 32) 109.4712 0.318534 94. A(N 8,C 10,H 34) 109.4712 0.318534 95. A(C 3,C 11,C 14) 88.8937 0.146116 96. A(C 12,C 11,C 14) 168.5221 0.351868 97. A(C 3,C 11,C 12) 88.7937 0.147628 98. L(C 11,C 12,C 13,C 3, 1) 180.0000 0.358827 99. L(C 11,C 12,C 13,C 3, 2) 180.0000 0.358827 100. A(O 16,C 13,O 18) 120.0000 0.358855 101. A(C 12,C 13,O 18) 120.0000 0.358841 102. A(C 12,C 13,O 16) 120.0000 0.358841 103. A(O 15,C 14,O 17) 119.9996 0.358853 104. A(C 11,C 14,O 17) 154.8539 0.351880 105. A(C 11,C 14,O 15) 84.2592 0.351881 106. A(C 14,O 17,C 19) 109.4706 0.358853 107. A(C 13,O 18,C 20) 109.4713 0.358855 108. A(H 36,C 19,H 37) 109.4712 0.274736 109. A(H 35,C 19,H 37) 109.4712 0.274736 110. A(O 17,C 19,H 37) 109.4712 0.312878 111. A(H 35,C 19,H 36) 109.4712 0.274736 112. A(O 17,C 19,H 36) 109.4712 0.312878 113. A(O 17,C 19,H 35) 109.4712 0.312878 114. A(O 18,C 20,H 40) 109.4712 0.312879 115. A(H 38,C 20,H 39) 109.4712 0.274736 116. A(O 18,C 20,H 39) 109.4712 0.312879 117. A(O 18,C 20,H 38) 109.4712 0.312879 118. A(H 39,C 20,H 40) 109.4712 0.274736 119. A(H 38,C 20,H 40) 109.4712 0.274736 120. D(S 5,C 1,C 0,C 4) 180.0000 0.009056 121. D(H 21,C 1,C 0,N 2) 180.0000 0.009056 122. D(H 21,C 1,C 0,C 4) 0.0000 0.009056 123. D(S 5,C 1,C 0,N 2) 0.0000 0.009056 124. D(C 3,N 2,C 0,C 4) 60.0000 0.013714 125. D(C 3,N 2,C 0,C 1) -120.0000 0.013714 126. D(H 22,N 2,C 0,C 4) -60.0000 0.013714 127. D(H 22,N 2,C 0,C 1) 120.0000 0.013714 128. D(H 25,C 3,N 2,H 22) 30.0000 0.015891 129. D(H 25,C 3,N 2,C 0) -90.0000 0.015891 130. D(H 24,C 3,N 2,H 22) 150.0000 0.015891 131. D(C 11,C 3,N 2,H 22) -162.8521 0.015891 132. D(H 24,C 3,N 2,C 0) 30.0000 0.015891 133. D(C 11,C 3,N 2,C 0) 77.1479 0.015891 134. D(H 23,C 3,N 2,C 0) 150.0000 0.015891 135. D(H 23,C 3,N 2,H 22) -90.0000 0.015891 136. D(H 28,C 4,C 0,N 2) 30.0000 0.009750 137. D(H 27,C 4,C 0,N 2) 150.0000 0.009750 138. D(H 27,C 4,C 0,C 1) -30.0000 0.009750 139. D(H 26,C 4,C 0,N 2) -90.0000 0.009750 140. D(H 28,C 4,C 0,C 1) -150.0000 0.009750 141. D(H 26,C 4,C 0,C 1) 90.0000 0.009750 142. D(N 8,S 5,C 1,H 21) 30.0000 0.003945 143. D(O 7,S 5,C 1,H 21) -90.0000 0.003945 144. D(O 7,S 5,C 1,C 0) 90.0000 0.003945 145. D(O 6,S 5,C 1,H 21) 150.0000 0.003945 146. D(N 8,S 5,C 1,C 0) -150.0000 0.003945 147. D(O 6,S 5,C 1,C 0) -30.0000 0.003945 148. D(C 9,N 8,S 5,O 7) 33.1010 0.005300 149. D(C 9,N 8,S 5,O 6) 153.1010 0.005300 150. D(C 9,N 8,S 5,C 1) -86.8990 0.005300 151. D(C 10,N 8,S 5,O 7) -86.8989 0.005300 152. D(C 10,N 8,S 5,O 6) 33.1010 0.005300 153. D(C 10,N 8,S 5,C 1) 153.1011 0.005300 154. D(H 31,C 9,N 8,C 10) -149.4700 0.014836 155. D(H 31,C 9,N 8,S 5) 90.5300 0.014836 156. D(H 30,C 9,N 8,C 10) -29.4700 0.014836 157. D(H 30,C 9,N 8,S 5) -149.4700 0.014836 158. D(H 29,C 9,N 8,C 10) 90.5300 0.014836 159. D(H 29,C 9,N 8,S 5) -29.4700 0.014836 160. D(H 34,C 10,N 8,C 9) 114.8878 0.014836 161. D(H 34,C 10,N 8,S 5) -125.1122 0.014836 162. D(H 33,C 10,N 8,C 9) -125.1122 0.014836 163. D(H 33,C 10,N 8,S 5) -5.1122 0.014836 164. D(H 32,C 10,N 8,C 9) -5.1122 0.014836 165. D(H 32,C 10,N 8,S 5) 114.8878 0.014836 166. D(C 14,C 11,C 3,H 25) -92.7241 0.001500 167. D(C 14,C 11,C 3,H 24) -176.1293 0.001500 168. D(C 14,C 11,C 3,H 23) 4.8417 0.001500 169. D(C 14,C 11,C 3,N 2) 101.9192 0.001500 170. D(C 12,C 11,C 3,H 25) 98.5193 0.001500 171. D(C 12,C 11,C 3,H 24) 15.1141 0.001500 172. D(C 12,C 11,C 3,H 23) -163.9150 0.001500 173. D(C 12,C 11,C 3,N 2) -66.8375 0.001500 174. D(O 18,C 13,C 11,C 3) -67.2070 0.001500 175. D(O 18,C 13,C 11,C 14) -145.6263 0.001500 176. D(O 16,C 13,C 11,C 3) 112.7930 0.001500 177. D(O 16,C 13,C 11,C 14) 34.3737 0.001500 178. D(O 17,C 14,C 11,C 3) -117.4866 0.008915 179. D(O 17,C 14,C 11,C 12) -39.0772 0.008915 180. D(O 15,C 14,C 11,C 3) 76.9496 0.008915 181. D(O 15,C 14,C 11,C 12) 155.3590 0.008915 182. D(C 19,O 17,C 14,C 11) 16.6440 0.011084 183. D(C 19,O 17,C 14,O 15) -180.0000 0.011084 184. D(C 20,O 18,C 13,O 16) 89.9999 0.011085 185. D(C 20,O 18,C 13,C 12) -90.0001 0.011085 186. D(H 37,C 19,O 17,C 14) 37.8774 0.011085 187. D(H 36,C 19,O 17,C 14) 157.8774 0.011085 188. D(H 35,C 19,O 17,C 14) -82.1226 0.011085 189. D(H 40,C 20,O 18,C 13) 164.4153 0.011085 190. D(H 39,C 20,O 18,C 13) -75.5846 0.011085 191. D(H 38,C 20,O 18,C 13) 44.4153 0.011085 ----------------------------------------------------------------- Number of atoms .... 41 Number of degrees of freedom .... 191 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.443601 -0.031208 -0.000000 C 0.890078 -0.801208 -0.000000 N -0.443601 1.438792 -0.000000 C -1.136566 1.928792 1.200250 C -1.777280 -0.801208 -0.000000 S 2.448923 0.098791 -0.000000 O 2.238475 1.636633 -0.829672 O 2.956992 0.392124 1.659344 N 3.654601 -0.836171 -0.815530 C 4.291673 -1.754320 0.139479 C 4.670114 0.062162 -1.383537 C 0.171006 1.999864 4.311908 C 0.171006 0.459864 4.311908 C 0.171006 -1.080136 4.311908 C 0.429099 3.539862 4.135362 O -1.044150 3.662766 4.389208 O 1.470043 -1.830136 4.311908 O 1.279195 4.772094 4.040663 O -1.128033 -1.830136 4.311908 C 2.703694 4.378291 3.784291 C -1.561046 -2.080138 5.726121 H 0.890078 -1.941208 -0.000000 H -0.948004 1.795458 -0.873651 H -0.695162 2.933031 1.510519 H -1.005431 1.177886 2.047920 H -2.246505 2.055458 0.973117 H -2.106370 -0.991208 1.074802 H -1.640967 -1.797310 -0.537401 H -2.571773 -0.185106 -0.537401 H 4.270087 -1.293402 1.181922 H 5.372688 -1.937400 -0.172749 H 3.726299 -2.744191 0.149882 H 5.670373 -0.120919 -0.868209 H 4.352288 1.145060 -1.222541 H 4.775220 -0.140989 -2.500355 H 3.202743 4.094829 4.769278 H 3.261384 5.254332 3.314041 H 2.729573 3.486423 3.074712 H -1.420008 -1.130138 6.340295 H -0.931790 -2.918839 6.173578 H -2.660429 -2.381438 5.739293 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.000 -0.838285 -0.058975 -0.000000 1 C 6.0000 0 12.000 1.682004 -1.514064 -0.000000 2 N 7.0000 0 14.003 -0.838285 2.718922 -0.000000 3 C 6.0000 0 12.000 -2.147798 3.644888 2.268144 4 C 6.0000 0 12.000 -3.358573 -1.514064 -0.000000 5 S 16.0000 0 31.972 4.627794 0.186688 -0.000000 6 O 8.0000 0 15.995 4.230105 3.092787 -1.567853 7 O 8.0000 0 15.995 5.587904 0.741008 3.135706 8 N 7.0000 0 14.003 6.906194 -1.580134 -1.541128 9 C 6.0000 0 12.000 8.110086 -3.315184 0.263576 10 C 6.0000 0 12.000 8.825236 0.117469 -2.614505 11 C 6.0000 0 12.000 0.323154 3.779195 8.148325 12 C 6.0000 0 12.000 0.323154 0.869017 8.148325 13 C 6.0000 0 12.000 0.323154 -2.041161 8.148325 14 C 6.0000 0 12.000 0.810880 6.689370 7.814701 15 O 8.0000 0 15.995 -1.973157 6.921625 8.294401 16 O 8.0000 0 15.995 2.777979 -3.458456 8.148325 17 O 8.0000 0 15.995 2.417328 9.017951 7.635746 18 O 8.0000 0 15.995 -2.131674 -3.458456 8.148325 19 C 6.0000 0 12.000 5.109241 8.273771 7.151274 20 C 6.0000 0 12.000 -2.949949 -3.930891 10.820800 21 H 1.0000 0 1.008 1.682003 -3.668352 -0.000000 22 H 1.0000 0 1.008 -1.791468 3.392925 -1.650962 23 H 1.0000 0 1.008 -1.313666 5.542625 2.854467 24 H 1.0000 0 1.008 -1.899989 2.225882 3.870007 25 H 1.0000 0 1.008 -4.245280 3.884253 1.838925 26 H 1.0000 0 1.008 -3.980462 -1.873112 2.031082 27 H 1.0000 0 1.008 -3.100978 -3.396423 -1.015541 28 H 1.0000 0 1.008 -4.859946 -0.349800 -1.015541 29 H 1.0000 0 1.008 8.069295 -2.444176 2.233510 30 H 1.0000 0 1.008 10.152909 -3.661156 -0.326449 31 H 1.0000 0 1.008 7.041684 -5.185769 0.283235 32 H 1.0000 0 1.008 10.715452 -0.228503 -1.640678 33 H 1.0000 0 1.008 8.224633 2.163849 -2.310267 34 H 1.0000 0 1.008 9.023858 -0.266430 -4.724985 35 H 1.0000 0 1.008 6.052308 7.738105 9.012629 36 H 1.0000 0 1.008 6.163123 9.929248 6.262630 37 H 1.0000 0 1.008 5.158145 6.588386 5.810364 38 H 1.0000 0 1.008 -2.683426 -2.135652 11.981421 39 H 1.0000 0 1.008 -1.760827 -5.515805 11.666371 40 H 1.0000 0 1.008 -5.027483 -4.500265 10.845691 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.539999969757 0.00000000 0.00000000 N 1 2 0 1.469999870000 119.99999542 0.00000000 C 3 1 2 1.469999899057 109.47121572 239.99999852 C 1 2 3 1.539999917795 120.00000102 180.00000000 S 2 1 3 1.799999316973 120.00001792 0.00000000 O 6 2 1 1.760000074520 109.47122981 329.99999859 O 6 2 1 1.760000047575 109.47122044 89.99999916 N 6 2 1 1.730000065797 109.47121875 209.99999832 C 9 6 2 1.469999885955 109.47121715 273.10104894 C 9 6 2 1.469999991962 109.47123076 153.10105359 C 4 3 1 3.375975334128 125.24014361 77.14785610 C 12 4 3 1.540000200000 88.79369795 293.16250845 C 13 12 4 1.539999720000 179.99999879 0.00000000 C 12 4 3 1.571424491334 88.89372937 101.91918042 O 15 12 4 1.500001554798 84.25923745 76.94957248 O 14 13 12 1.499999155039 120.00001863 0.00000000 O 15 12 4 1.500008931133 154.85394186 242.51340398 O 14 13 12 1.500000748526 119.99998349 0.00000000 C 18 15 12 1.500001855036 109.47059515 16.64397712 C 19 14 13 1.499999945944 109.47125861 269.99993193 H 2 1 3 1.140000040000 119.99998988 180.00000085 H 3 1 2 1.069999990182 109.47122039 120.00000055 H 4 3 1 1.139999902138 109.47122149 150.00000122 H 4 3 1 1.139999981210 109.47122558 29.99999861 H 4 3 1 1.139999778137 109.47121407 269.99999820 H 5 1 2 1.140000004925 109.47122547 90.00000286 H 5 1 2 1.140000030997 109.47122002 330.00000556 H 5 1 2 1.139999921629 109.47121851 210.00000469 H 10 9 6 1.139999997382 109.47121846 330.52998560 H 10 9 6 1.139999803686 109.47121865 210.52998448 H 10 9 6 1.140000118676 109.47122667 90.52998515 H 11 9 6 1.139999789789 109.47121389 114.88780822 H 11 9 6 1.139999952442 109.47122457 354.88781342 H 11 9 6 1.139999980849 109.47121855 234.88781236 H 20 18 15 1.140000225382 109.47121952 277.87742018 H 20 18 15 1.140000159901 109.47121337 157.87742776 H 20 18 15 1.139999977103 109.47122208 37.87742755 H 21 19 14 1.140000012512 109.47122120 44.41534571 H 21 19 14 1.139999981542 109.47122573 284.41535418 H 21 19 14 1.139999829039 109.47123090 164.41534820 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.910178189087 0.00000000 0.00000000 N 1 2 0 2.777897171200 119.99999542 0.00000000 C 3 1 2 2.777897226109 109.47121572 239.99999852 C 1 2 3 2.910178090894 120.00000102 180.00000000 S 2 1 3 3.401505750324 120.00001792 0.00000000 O 6 2 1 3.325918136523 109.47122981 329.99999859 O 6 2 1 3.325918085606 109.47122044 89.99999916 N 6 2 1 3.269226336023 109.47121875 209.99999832 C 9 6 2 2.777897201350 109.47121715 273.10104894 C 9 6 2 2.777897401675 109.47123076 153.10105359 C 4 3 1 6.379668816376 125.24014361 77.14785610 C 12 4 3 2.910178624184 88.79369795 293.16250845 C 13 12 4 2.910177717115 179.99999879 0.00000000 C 12 4 3 2.969561928757 88.89372937 101.91918042 O 15 12 4 2.834592139024 84.25923745 76.94957248 O 14 13 12 2.834587604138 120.00001863 0.00000000 O 15 12 4 2.834606078277 154.85394186 242.51340398 O 14 13 12 2.834590615391 119.99998349 0.00000000 C 18 15 12 2.834592706393 109.47059515 16.64397712 C 19 14 13 2.834589098730 109.47125861 269.99993193 H 2 1 3 2.154287868259 119.99998988 180.00000085 H 3 1 2 2.022006944743 109.47122039 120.00000055 H 4 3 1 2.154287607739 109.47122149 150.00000122 H 4 3 1 2.154287757162 109.47122558 29.99999861 H 4 3 1 2.154287373410 109.47121407 269.99999820 H 5 1 2 2.154287801978 109.47122547 90.00000286 H 5 1 2 2.154287851246 109.47122002 330.00000556 H 5 1 2 2.154287644571 109.47121851 210.00000469 H 10 9 6 2.154287787723 109.47121846 330.52998560 H 10 9 6 2.154287421690 109.47121865 210.52998448 H 10 9 6 2.154288016936 109.47122667 90.52998515 H 11 9 6 2.154287395429 109.47121389 114.88780822 H 11 9 6 2.154287702799 109.47122457 354.88781342 H 11 9 6 2.154287756481 109.47121855 234.88781236 H 20 18 15 2.154288218581 109.47121952 277.87742018 H 20 18 15 2.154288094840 109.47121337 157.87742776 H 20 18 15 2.154287749400 109.47122208 37.87742755 H 21 19 14 2.154287816314 109.47122120 44.41534571 H 21 19 14 2.154287757789 109.47122573 284.41535418 H 21 19 14 2.154287469602 109.47123090 164.41534820 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type S : 10s7p1d contracted to 4s3p1d pattern {5311/511/1} Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2N basis set group => 2 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5S basis set group => 3 Atom 6O basis set group => 4 Atom 7O basis set group => 4 Atom 8N basis set group => 2 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15O basis set group => 4 Atom 16O basis set group => 4 Atom 17O basis set group => 4 Atom 18O basis set group => 4 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21H basis set group => 5 Atom 22H basis set group => 5 Atom 23H basis set group => 5 Atom 24H basis set group => 5 Atom 25H basis set group => 5 Atom 26H basis set group => 5 Atom 27H basis set group => 5 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37H basis set group => 5 Atom 38H basis set group => 5 Atom 39H basis set group => 5 Atom 40H basis set group => 5 ------------------------- 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 : N NewGTO N S 5 1 1712.8415853000 -0.0054477995 2 257.6481267700 -0.0406271746 3 58.4582458530 -0.1811196225 4 16.1983679050 -0.4684397556 5 5.0052600809 -0.4461684629 S 1 1 0.5873185657 1.0000000000 S 1 1 0.1876459225 1.0000000000 P 3 1 13.5714702330 -0.0588481170 2 2.9257372874 -0.3202462476 3 0.7992775075 -0.7532822652 P 1 1 0.2195434803 1.0000000000 D 1 1 1.0000000000 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; # Basis set for element : S NewGTO S S 5 1 9184.9303010000 -0.0054729467 2 1381.5105503000 -0.0409544021 3 313.8714758000 -0.1847582895 4 88.0538706230 -0.4756728065 5 27.0399149050 -0.4349515358 S 3 1 45.6487313030 -0.0919040458 2 4.9664522326 0.5569877722 3 2.0116242047 0.5111546830 S 1 1 0.3566107701 1.0000000000 S 1 1 0.1350722148 1.0000000000 P 5 1 261.9823343900 -0.0091830547 2 61.3068947360 -0.0659022265 3 19.1037298870 -0.2458778452 4 6.6567720378 -0.4823147108 5 2.3959635161 -0.3895631435 P 1 1 0.6177616168 1.0000000000 P 1 1 0.1699337687 1.0000000000 D 1 1 0.5500000000 1.0000000000 end; --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 5 groups of distinct atoms Group 1 Type C : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 2 Type N : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 3 Type S : 17s14p13d4f contracted to 17s14p13d4f pattern {11111111111111111/11111111111111/1111111111111/1111} Group 4 Type O : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 5 Type H : 9s2p1d contracted to 9s2p1d pattern {111111111/11/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2N basis set group => 2 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5S basis set group => 3 Atom 6O basis set group => 4 Atom 7O basis set group => 4 Atom 8N basis set group => 2 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15O basis set group => 4 Atom 16O basis set group => 4 Atom 17O basis set group => 4 Atom 18O basis set group => 4 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21H basis set group => 5 Atom 22H basis set group => 5 Atom 23H basis set group => 5 Atom 24H basis set group => 5 Atom 25H basis set group => 5 Atom 26H basis set group => 5 Atom 27H basis set group => 5 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37H basis set group => 5 Atom 38H basis set group => 5 Atom 39H basis set group => 5 Atom 40H basis set group => 5 ------------------------------------- AUXILIARY/J BASIS SET IN INPUT FORMAT ------------------------------------- # Auxiliary/J basis set for element : H NewAuxJGTO H S 1 1 26.8776000932 1.0000000000 S 1 1 14.9320000518 1.0000000000 S 1 1 8.2955555843 1.0000000000 S 1 1 4.6086419913 1.0000000000 S 1 1 2.5603566618 1.0000000000 S 1 1 1.4224203677 1.0000000000 S 1 1 0.7902335376 1.0000000000 S 1 1 0.4390186320 1.0000000000 S 1 1 0.2438992400 1.0000000000 P 1 1 1.8438992400 1.0000000000 P 1 1 0.9219496200 1.0000000000 D 1 1 1.6000000000 1.0000000000 end; # Auxiliary/J basis set for element : C NewAuxJGTO C S 1 1 545.1528276453 1.0000000000 S 1 1 302.8626820251 1.0000000000 S 1 1 168.2570455695 1.0000000000 S 1 1 93.4761364275 1.0000000000 S 1 1 51.9311869042 1.0000000000 S 1 1 28.8506593912 1.0000000000 S 1 1 16.0281441062 1.0000000000 S 1 1 8.9045245035 1.0000000000 S 1 1 4.9469580575 1.0000000000 S 1 1 2.7483100319 1.0000000000 S 1 1 1.5268389066 1.0000000000 S 1 1 0.8482438370 1.0000000000 S 1 1 0.4712465761 1.0000000000 S 1 1 0.2618036534 1.0000000000 P 1 1 101.2541533469 1.0000000000 P 1 1 56.2523074150 1.0000000000 P 1 1 31.2512818972 1.0000000000 P 1 1 17.3618232762 1.0000000000 P 1 1 9.6454573757 1.0000000000 P 1 1 5.3585874309 1.0000000000 P 1 1 2.9769930172 1.0000000000 P 1 1 1.6538850095 1.0000000000 P 1 1 0.9188250053 1.0000000000 P 1 1 0.5104583363 1.0000000000 P 1 1 0.2835879646 1.0000000000 D 1 1 60.5734279257 1.0000000000 D 1 1 33.6519044032 1.0000000000 D 1 1 18.6955024462 1.0000000000 D 1 1 10.3863902479 1.0000000000 D 1 1 5.7702168044 1.0000000000 D 1 1 3.2056760024 1.0000000000 D 1 1 1.7809311125 1.0000000000 D 1 1 0.9894061736 1.0000000000 D 1 1 0.5496700964 1.0000000000 D 1 1 0.3053722758 1.0000000000 F 1 1 2.0959095034 1.0000000000 F 1 1 0.9526861379 1.0000000000 end; # Auxiliary/J basis set for element : N NewAuxJGTO N S 1 1 781.4688902808 1.0000000000 S 1 1 434.1493834893 1.0000000000 S 1 1 241.1941019385 1.0000000000 S 1 1 133.9967232992 1.0000000000 S 1 1 74.4426240551 1.0000000000 S 1 1 41.3570133639 1.0000000000 S 1 1 22.9761185355 1.0000000000 S 1 1 12.7645102975 1.0000000000 S 1 1 7.0913946097 1.0000000000 S 1 1 3.9396636721 1.0000000000 S 1 1 2.1887020400 1.0000000000 S 1 1 1.2159455778 1.0000000000 S 1 1 0.6755253210 1.0000000000 S 1 1 0.3752918450 1.0000000000 P 1 1 145.3856417726 1.0000000000 P 1 1 80.7698009848 1.0000000000 P 1 1 44.8721116582 1.0000000000 P 1 1 24.9289509212 1.0000000000 P 1 1 13.8494171785 1.0000000000 P 1 1 7.6941206547 1.0000000000 P 1 1 4.2745114748 1.0000000000 P 1 1 2.3747285971 1.0000000000 P 1 1 1.3192936651 1.0000000000 P 1 1 0.7329409250 1.0000000000 P 1 1 0.4071894028 1.0000000000 D 1 1 87.0969779145 1.0000000000 D 1 1 48.3872099525 1.0000000000 D 1 1 26.8817833069 1.0000000000 D 1 1 14.9343240594 1.0000000000 D 1 1 8.2968466997 1.0000000000 D 1 1 4.6093592776 1.0000000000 D 1 1 2.5607551542 1.0000000000 D 1 1 1.4226417523 1.0000000000 D 1 1 0.7903565291 1.0000000000 D 1 1 0.4390869606 1.0000000000 F 1 1 2.6829956567 1.0000000000 F 1 1 1.2195434803 1.0000000000 end; # Auxiliary/J basis set for element : O NewAuxJGTO O S 1 1 1063.2527462775 1.0000000000 S 1 1 590.6959701542 1.0000000000 S 1 1 328.1644278634 1.0000000000 S 1 1 182.3135710352 1.0000000000 S 1 1 101.2853172418 1.0000000000 S 1 1 56.2696206899 1.0000000000 S 1 1 31.2609003833 1.0000000000 S 1 1 17.3671668796 1.0000000000 S 1 1 9.6484260442 1.0000000000 S 1 1 5.3602366912 1.0000000000 S 1 1 2.9779092729 1.0000000000 S 1 1 1.6543940405 1.0000000000 S 1 1 0.9191078003 1.0000000000 S 1 1 0.5106154446 1.0000000000 P 1 1 189.8500139268 1.0000000000 P 1 1 105.4722299593 1.0000000000 P 1 1 58.5956833107 1.0000000000 P 1 1 32.5531573949 1.0000000000 P 1 1 18.0850874416 1.0000000000 P 1 1 10.0472708009 1.0000000000 P 1 1 5.5818171116 1.0000000000 P 1 1 3.1010095064 1.0000000000 P 1 1 1.7227830591 1.0000000000 P 1 1 0.9571016995 1.0000000000 P 1 1 0.5317231664 1.0000000000 D 1 1 109.6591426769 1.0000000000 D 1 1 60.9217459316 1.0000000000 D 1 1 33.8454144064 1.0000000000 D 1 1 18.8030080036 1.0000000000 D 1 1 10.4461155575 1.0000000000 D 1 1 5.8033975320 1.0000000000 D 1 1 3.2241097400 1.0000000000 D 1 1 1.7911720778 1.0000000000 D 1 1 0.9950955988 1.0000000000 D 1 1 0.5528308882 1.0000000000 F 1 1 3.2481139770 1.0000000000 F 1 1 1.4764154441 1.0000000000 end; # Auxiliary/J basis set for element : S NewAuxJGTO S S 1 1 3280.6212858981 1.0000000000 S 1 1 1822.5673810545 1.0000000000 S 1 1 1012.5374339192 1.0000000000 S 1 1 562.5207966218 1.0000000000 S 1 1 312.5115536788 1.0000000000 S 1 1 173.6175298215 1.0000000000 S 1 1 96.4541832342 1.0000000000 S 1 1 53.5856573523 1.0000000000 S 1 1 29.7698096402 1.0000000000 S 1 1 16.5387831334 1.0000000000 S 1 1 9.1882128519 1.0000000000 S 1 1 5.1045626955 1.0000000000 S 1 1 2.8358681642 1.0000000000 S 1 1 1.5754823134 1.0000000000 S 1 1 0.8752679519 1.0000000000 S 1 1 0.4862599733 1.0000000000 S 1 1 0.2701444296 1.0000000000 P 1 1 635.1128878240 1.0000000000 P 1 1 352.8404932356 1.0000000000 P 1 1 196.0224962420 1.0000000000 P 1 1 108.9013868011 1.0000000000 P 1 1 60.5007704451 1.0000000000 P 1 1 33.6115391361 1.0000000000 P 1 1 18.6730772979 1.0000000000 P 1 1 10.3739318321 1.0000000000 P 1 1 5.7632954623 1.0000000000 P 1 1 3.2018308124 1.0000000000 P 1 1 1.7787948958 1.0000000000 P 1 1 0.9882193865 1.0000000000 P 1 1 0.5490107703 1.0000000000 P 1 1 0.3050059835 1.0000000000 D 1 1 393.1694327924 1.0000000000 D 1 1 218.4274626624 1.0000000000 D 1 1 121.3485903680 1.0000000000 D 1 1 67.4158835378 1.0000000000 D 1 1 37.4532686321 1.0000000000 D 1 1 20.8073714623 1.0000000000 D 1 1 11.5596508124 1.0000000000 D 1 1 6.4220282291 1.0000000000 D 1 1 3.5677934606 1.0000000000 D 1 1 1.9821074781 1.0000000000 D 1 1 1.1011708212 1.0000000000 D 1 1 0.6117615673 1.0000000000 D 1 1 0.3398675374 1.0000000000 F 1 1 7.6658547691 1.0000000000 F 1 1 3.4844794405 1.0000000000 F 1 1 1.5838542911 1.0000000000 F 1 1 0.7199337687 1.0000000000 end; --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 5 groups of distinct atoms Group 1 Type C : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 2 Type N : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 3 Type S : 17s14p13d4f contracted to 17s14p13d4f pattern {11111111111111111/11111111111111/1111111111111/1111} Group 4 Type O : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 5 Type H : 9s2p1d contracted to 9s2p1d pattern {111111111/11/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2N basis set group => 2 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5S basis set group => 3 Atom 6O basis set group => 4 Atom 7O basis set group => 4 Atom 8N basis set group => 2 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15O basis set group => 4 Atom 16O basis set group => 4 Atom 17O basis set group => 4 Atom 18O basis set group => 4 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21H basis set group => 5 Atom 22H basis set group => 5 Atom 23H basis set group => 5 Atom 24H basis set group => 5 Atom 25H basis set group => 5 Atom 26H basis set group => 5 Atom 27H basis set group => 5 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37H basis set group => 5 Atom 38H basis set group => 5 Atom 39H basis set group => 5 Atom 40H basis set group => 5 ------------------------------------- AUXILIARY/C BASIS SET IN INPUT FORMAT ------------------------------------- # Auxiliary/C basis set for element : H NewAuxCGTO H S 1 1 26.8776000932 1.0000000000 S 1 1 14.9320000518 1.0000000000 S 1 1 8.2955555843 1.0000000000 S 1 1 4.6086419913 1.0000000000 S 1 1 2.5603566618 1.0000000000 S 1 1 1.4224203677 1.0000000000 S 1 1 0.7902335376 1.0000000000 S 1 1 0.4390186320 1.0000000000 S 1 1 0.2438992400 1.0000000000 P 1 1 1.8438992400 1.0000000000 P 1 1 0.9219496200 1.0000000000 D 1 1 1.6000000000 1.0000000000 end; # Auxiliary/C basis set for element : C NewAuxCGTO C S 1 1 545.1528276453 1.0000000000 S 1 1 302.8626820251 1.0000000000 S 1 1 168.2570455695 1.0000000000 S 1 1 93.4761364275 1.0000000000 S 1 1 51.9311869042 1.0000000000 S 1 1 28.8506593912 1.0000000000 S 1 1 16.0281441062 1.0000000000 S 1 1 8.9045245035 1.0000000000 S 1 1 4.9469580575 1.0000000000 S 1 1 2.7483100319 1.0000000000 S 1 1 1.5268389066 1.0000000000 S 1 1 0.8482438370 1.0000000000 S 1 1 0.4712465761 1.0000000000 S 1 1 0.2618036534 1.0000000000 P 1 1 101.2541533469 1.0000000000 P 1 1 56.2523074150 1.0000000000 P 1 1 31.2512818972 1.0000000000 P 1 1 17.3618232762 1.0000000000 P 1 1 9.6454573757 1.0000000000 P 1 1 5.3585874309 1.0000000000 P 1 1 2.9769930172 1.0000000000 P 1 1 1.6538850095 1.0000000000 P 1 1 0.9188250053 1.0000000000 P 1 1 0.5104583363 1.0000000000 P 1 1 0.2835879646 1.0000000000 D 1 1 60.5734279257 1.0000000000 D 1 1 33.6519044032 1.0000000000 D 1 1 18.6955024462 1.0000000000 D 1 1 10.3863902479 1.0000000000 D 1 1 5.7702168044 1.0000000000 D 1 1 3.2056760024 1.0000000000 D 1 1 1.7809311125 1.0000000000 D 1 1 0.9894061736 1.0000000000 D 1 1 0.5496700964 1.0000000000 D 1 1 0.3053722758 1.0000000000 F 1 1 2.0959095034 1.0000000000 F 1 1 0.9526861379 1.0000000000 end; # Auxiliary/C basis set for element : N NewAuxCGTO N S 1 1 781.4688902808 1.0000000000 S 1 1 434.1493834893 1.0000000000 S 1 1 241.1941019385 1.0000000000 S 1 1 133.9967232992 1.0000000000 S 1 1 74.4426240551 1.0000000000 S 1 1 41.3570133639 1.0000000000 S 1 1 22.9761185355 1.0000000000 S 1 1 12.7645102975 1.0000000000 S 1 1 7.0913946097 1.0000000000 S 1 1 3.9396636721 1.0000000000 S 1 1 2.1887020400 1.0000000000 S 1 1 1.2159455778 1.0000000000 S 1 1 0.6755253210 1.0000000000 S 1 1 0.3752918450 1.0000000000 P 1 1 145.3856417726 1.0000000000 P 1 1 80.7698009848 1.0000000000 P 1 1 44.8721116582 1.0000000000 P 1 1 24.9289509212 1.0000000000 P 1 1 13.8494171785 1.0000000000 P 1 1 7.6941206547 1.0000000000 P 1 1 4.2745114748 1.0000000000 P 1 1 2.3747285971 1.0000000000 P 1 1 1.3192936651 1.0000000000 P 1 1 0.7329409250 1.0000000000 P 1 1 0.4071894028 1.0000000000 D 1 1 87.0969779145 1.0000000000 D 1 1 48.3872099525 1.0000000000 D 1 1 26.8817833069 1.0000000000 D 1 1 14.9343240594 1.0000000000 D 1 1 8.2968466997 1.0000000000 D 1 1 4.6093592776 1.0000000000 D 1 1 2.5607551542 1.0000000000 D 1 1 1.4226417523 1.0000000000 D 1 1 0.7903565291 1.0000000000 D 1 1 0.4390869606 1.0000000000 F 1 1 2.6829956567 1.0000000000 F 1 1 1.2195434803 1.0000000000 end; # Auxiliary/C basis set for element : O NewAuxCGTO O S 1 1 1063.2527462775 1.0000000000 S 1 1 590.6959701542 1.0000000000 S 1 1 328.1644278634 1.0000000000 S 1 1 182.3135710352 1.0000000000 S 1 1 101.2853172418 1.0000000000 S 1 1 56.2696206899 1.0000000000 S 1 1 31.2609003833 1.0000000000 S 1 1 17.3671668796 1.0000000000 S 1 1 9.6484260442 1.0000000000 S 1 1 5.3602366912 1.0000000000 S 1 1 2.9779092729 1.0000000000 S 1 1 1.6543940405 1.0000000000 S 1 1 0.9191078003 1.0000000000 S 1 1 0.5106154446 1.0000000000 P 1 1 189.8500139268 1.0000000000 P 1 1 105.4722299593 1.0000000000 P 1 1 58.5956833107 1.0000000000 P 1 1 32.5531573949 1.0000000000 P 1 1 18.0850874416 1.0000000000 P 1 1 10.0472708009 1.0000000000 P 1 1 5.5818171116 1.0000000000 P 1 1 3.1010095064 1.0000000000 P 1 1 1.7227830591 1.0000000000 P 1 1 0.9571016995 1.0000000000 P 1 1 0.5317231664 1.0000000000 D 1 1 109.6591426769 1.0000000000 D 1 1 60.9217459316 1.0000000000 D 1 1 33.8454144064 1.0000000000 D 1 1 18.8030080036 1.0000000000 D 1 1 10.4461155575 1.0000000000 D 1 1 5.8033975320 1.0000000000 D 1 1 3.2241097400 1.0000000000 D 1 1 1.7911720778 1.0000000000 D 1 1 0.9950955988 1.0000000000 D 1 1 0.5528308882 1.0000000000 F 1 1 3.2481139770 1.0000000000 F 1 1 1.4764154441 1.0000000000 end; # Auxiliary/C basis set for element : S NewAuxCGTO S S 1 1 3280.6212858981 1.0000000000 S 1 1 1822.5673810545 1.0000000000 S 1 1 1012.5374339192 1.0000000000 S 1 1 562.5207966218 1.0000000000 S 1 1 312.5115536788 1.0000000000 S 1 1 173.6175298215 1.0000000000 S 1 1 96.4541832342 1.0000000000 S 1 1 53.5856573523 1.0000000000 S 1 1 29.7698096402 1.0000000000 S 1 1 16.5387831334 1.0000000000 S 1 1 9.1882128519 1.0000000000 S 1 1 5.1045626955 1.0000000000 S 1 1 2.8358681642 1.0000000000 S 1 1 1.5754823134 1.0000000000 S 1 1 0.8752679519 1.0000000000 S 1 1 0.4862599733 1.0000000000 S 1 1 0.2701444296 1.0000000000 P 1 1 635.1128878240 1.0000000000 P 1 1 352.8404932356 1.0000000000 P 1 1 196.0224962420 1.0000000000 P 1 1 108.9013868011 1.0000000000 P 1 1 60.5007704451 1.0000000000 P 1 1 33.6115391361 1.0000000000 P 1 1 18.6730772979 1.0000000000 P 1 1 10.3739318321 1.0000000000 P 1 1 5.7632954623 1.0000000000 P 1 1 3.2018308124 1.0000000000 P 1 1 1.7787948958 1.0000000000 P 1 1 0.9882193865 1.0000000000 P 1 1 0.5490107703 1.0000000000 P 1 1 0.3050059835 1.0000000000 D 1 1 393.1694327924 1.0000000000 D 1 1 218.4274626624 1.0000000000 D 1 1 121.3485903680 1.0000000000 D 1 1 67.4158835378 1.0000000000 D 1 1 37.4532686321 1.0000000000 D 1 1 20.8073714623 1.0000000000 D 1 1 11.5596508124 1.0000000000 D 1 1 6.4220282291 1.0000000000 D 1 1 3.5677934606 1.0000000000 D 1 1 1.9821074781 1.0000000000 D 1 1 1.1011708212 1.0000000000 D 1 1 0.6117615673 1.0000000000 D 1 1 0.3398675374 1.0000000000 F 1 1 7.6658547691 1.0000000000 F 1 1 3.4844794405 1.0000000000 F 1 1 1.5838542911 1.0000000000 F 1 1 0.7199337687 1.0000000000 end; ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 5 groups of distinct atoms Group 1 Type C : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 2 Type N : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 3 Type S : 17s14p13d4f contracted to 17s14p13d4f pattern {11111111111111111/11111111111111/1111111111111/1111} Group 4 Type O : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 5 Type H : 9s2p1d contracted to 9s2p1d pattern {111111111/11/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2N basis set group => 2 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5S basis set group => 3 Atom 6O basis set group => 4 Atom 7O basis set group => 4 Atom 8N basis set group => 2 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15O basis set group => 4 Atom 16O basis set group => 4 Atom 17O basis set group => 4 Atom 18O basis set group => 4 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21H basis set group => 5 Atom 22H basis set group => 5 Atom 23H basis set group => 5 Atom 24H basis set group => 5 Atom 25H basis set group => 5 Atom 26H basis set group => 5 Atom 27H basis set group => 5 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37H basis set group => 5 Atom 38H basis set group => 5 Atom 39H basis set group => 5 Atom 40H basis set group => 5 -------------------------------------- AUXILIARY/JK BASIS SET IN INPUT FORMAT -------------------------------------- # Auxiliary/JK basis set for element : H NewAuxJKGTO H S 1 1 26.8776000932 1.0000000000 S 1 1 14.9320000518 1.0000000000 S 1 1 8.2955555843 1.0000000000 S 1 1 4.6086419913 1.0000000000 S 1 1 2.5603566618 1.0000000000 S 1 1 1.4224203677 1.0000000000 S 1 1 0.7902335376 1.0000000000 S 1 1 0.4390186320 1.0000000000 S 1 1 0.2438992400 1.0000000000 P 1 1 1.8438992400 1.0000000000 P 1 1 0.9219496200 1.0000000000 D 1 1 1.6000000000 1.0000000000 end; # Auxiliary/JK basis set for element : C NewAuxJKGTO C S 1 1 545.1528276453 1.0000000000 S 1 1 302.8626820251 1.0000000000 S 1 1 168.2570455695 1.0000000000 S 1 1 93.4761364275 1.0000000000 S 1 1 51.9311869042 1.0000000000 S 1 1 28.8506593912 1.0000000000 S 1 1 16.0281441062 1.0000000000 S 1 1 8.9045245035 1.0000000000 S 1 1 4.9469580575 1.0000000000 S 1 1 2.7483100319 1.0000000000 S 1 1 1.5268389066 1.0000000000 S 1 1 0.8482438370 1.0000000000 S 1 1 0.4712465761 1.0000000000 S 1 1 0.2618036534 1.0000000000 P 1 1 101.2541533469 1.0000000000 P 1 1 56.2523074150 1.0000000000 P 1 1 31.2512818972 1.0000000000 P 1 1 17.3618232762 1.0000000000 P 1 1 9.6454573757 1.0000000000 P 1 1 5.3585874309 1.0000000000 P 1 1 2.9769930172 1.0000000000 P 1 1 1.6538850095 1.0000000000 P 1 1 0.9188250053 1.0000000000 P 1 1 0.5104583363 1.0000000000 P 1 1 0.2835879646 1.0000000000 D 1 1 60.5734279257 1.0000000000 D 1 1 33.6519044032 1.0000000000 D 1 1 18.6955024462 1.0000000000 D 1 1 10.3863902479 1.0000000000 D 1 1 5.7702168044 1.0000000000 D 1 1 3.2056760024 1.0000000000 D 1 1 1.7809311125 1.0000000000 D 1 1 0.9894061736 1.0000000000 D 1 1 0.5496700964 1.0000000000 D 1 1 0.3053722758 1.0000000000 F 1 1 2.0959095034 1.0000000000 F 1 1 0.9526861379 1.0000000000 end; # Auxiliary/JK basis set for element : N NewAuxJKGTO N S 1 1 781.4688902808 1.0000000000 S 1 1 434.1493834893 1.0000000000 S 1 1 241.1941019385 1.0000000000 S 1 1 133.9967232992 1.0000000000 S 1 1 74.4426240551 1.0000000000 S 1 1 41.3570133639 1.0000000000 S 1 1 22.9761185355 1.0000000000 S 1 1 12.7645102975 1.0000000000 S 1 1 7.0913946097 1.0000000000 S 1 1 3.9396636721 1.0000000000 S 1 1 2.1887020400 1.0000000000 S 1 1 1.2159455778 1.0000000000 S 1 1 0.6755253210 1.0000000000 S 1 1 0.3752918450 1.0000000000 P 1 1 145.3856417726 1.0000000000 P 1 1 80.7698009848 1.0000000000 P 1 1 44.8721116582 1.0000000000 P 1 1 24.9289509212 1.0000000000 P 1 1 13.8494171785 1.0000000000 P 1 1 7.6941206547 1.0000000000 P 1 1 4.2745114748 1.0000000000 P 1 1 2.3747285971 1.0000000000 P 1 1 1.3192936651 1.0000000000 P 1 1 0.7329409250 1.0000000000 P 1 1 0.4071894028 1.0000000000 D 1 1 87.0969779145 1.0000000000 D 1 1 48.3872099525 1.0000000000 D 1 1 26.8817833069 1.0000000000 D 1 1 14.9343240594 1.0000000000 D 1 1 8.2968466997 1.0000000000 D 1 1 4.6093592776 1.0000000000 D 1 1 2.5607551542 1.0000000000 D 1 1 1.4226417523 1.0000000000 D 1 1 0.7903565291 1.0000000000 D 1 1 0.4390869606 1.0000000000 F 1 1 2.6829956567 1.0000000000 F 1 1 1.2195434803 1.0000000000 end; # Auxiliary/JK basis set for element : O NewAuxJKGTO O S 1 1 1063.2527462775 1.0000000000 S 1 1 590.6959701542 1.0000000000 S 1 1 328.1644278634 1.0000000000 S 1 1 182.3135710352 1.0000000000 S 1 1 101.2853172418 1.0000000000 S 1 1 56.2696206899 1.0000000000 S 1 1 31.2609003833 1.0000000000 S 1 1 17.3671668796 1.0000000000 S 1 1 9.6484260442 1.0000000000 S 1 1 5.3602366912 1.0000000000 S 1 1 2.9779092729 1.0000000000 S 1 1 1.6543940405 1.0000000000 S 1 1 0.9191078003 1.0000000000 S 1 1 0.5106154446 1.0000000000 P 1 1 189.8500139268 1.0000000000 P 1 1 105.4722299593 1.0000000000 P 1 1 58.5956833107 1.0000000000 P 1 1 32.5531573949 1.0000000000 P 1 1 18.0850874416 1.0000000000 P 1 1 10.0472708009 1.0000000000 P 1 1 5.5818171116 1.0000000000 P 1 1 3.1010095064 1.0000000000 P 1 1 1.7227830591 1.0000000000 P 1 1 0.9571016995 1.0000000000 P 1 1 0.5317231664 1.0000000000 D 1 1 109.6591426769 1.0000000000 D 1 1 60.9217459316 1.0000000000 D 1 1 33.8454144064 1.0000000000 D 1 1 18.8030080036 1.0000000000 D 1 1 10.4461155575 1.0000000000 D 1 1 5.8033975320 1.0000000000 D 1 1 3.2241097400 1.0000000000 D 1 1 1.7911720778 1.0000000000 D 1 1 0.9950955988 1.0000000000 D 1 1 0.5528308882 1.0000000000 F 1 1 3.2481139770 1.0000000000 F 1 1 1.4764154441 1.0000000000 end; # Auxiliary/JK basis set for element : S NewAuxJKGTO S S 1 1 3280.6212858981 1.0000000000 S 1 1 1822.5673810545 1.0000000000 S 1 1 1012.5374339192 1.0000000000 S 1 1 562.5207966218 1.0000000000 S 1 1 312.5115536788 1.0000000000 S 1 1 173.6175298215 1.0000000000 S 1 1 96.4541832342 1.0000000000 S 1 1 53.5856573523 1.0000000000 S 1 1 29.7698096402 1.0000000000 S 1 1 16.5387831334 1.0000000000 S 1 1 9.1882128519 1.0000000000 S 1 1 5.1045626955 1.0000000000 S 1 1 2.8358681642 1.0000000000 S 1 1 1.5754823134 1.0000000000 S 1 1 0.8752679519 1.0000000000 S 1 1 0.4862599733 1.0000000000 S 1 1 0.2701444296 1.0000000000 P 1 1 635.1128878240 1.0000000000 P 1 1 352.8404932356 1.0000000000 P 1 1 196.0224962420 1.0000000000 P 1 1 108.9013868011 1.0000000000 P 1 1 60.5007704451 1.0000000000 P 1 1 33.6115391361 1.0000000000 P 1 1 18.6730772979 1.0000000000 P 1 1 10.3739318321 1.0000000000 P 1 1 5.7632954623 1.0000000000 P 1 1 3.2018308124 1.0000000000 P 1 1 1.7787948958 1.0000000000 P 1 1 0.9882193865 1.0000000000 P 1 1 0.5490107703 1.0000000000 P 1 1 0.3050059835 1.0000000000 D 1 1 393.1694327924 1.0000000000 D 1 1 218.4274626624 1.0000000000 D 1 1 121.3485903680 1.0000000000 D 1 1 67.4158835378 1.0000000000 D 1 1 37.4532686321 1.0000000000 D 1 1 20.8073714623 1.0000000000 D 1 1 11.5596508124 1.0000000000 D 1 1 6.4220282291 1.0000000000 D 1 1 3.5677934606 1.0000000000 D 1 1 1.9821074781 1.0000000000 D 1 1 1.1011708212 1.0000000000 D 1 1 0.6117615673 1.0000000000 D 1 1 0.3398675374 1.0000000000 F 1 1 7.6658547691 1.0000000000 F 1 1 3.4844794405 1.0000000000 F 1 1 1.5838542911 1.0000000000 F 1 1 0.7199337687 1.0000000000 end; ************************************************************ * Program running with 16 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 /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.SHARKINP.tmp ... SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix *NOT* found on disk - recalculating with NShells=188 -> Leaving CheckPreScreeningMatrix ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 188 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 17766 Shell pairs after pre-screening ... 12986 Total number of primitive shell pairs ... 64604 Primitive shell pairs kept ... 29941 la=0 lb=0: 4205 shell pairs la=1 lb=0: 4883 shell pairs la=1 lb=1: 1463 shell pairs la=2 lb=0: 1467 shell pairs la=2 lb=1: 841 shell pairs la=2 lb=2: 127 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp... done ( 0.7 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1849.649454725087 Eh SHARK setup successfully completed in 2.5 seconds Maximum memory used throughout the entire GTOINT-calculation: 29.6 MB ************************************************************ * Program running with 16 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 AuxJK basis functions .... 2772 RI-JK (J+K treated both via RI) .... on General Settings: Integral files IntName .... /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 170 Basis Dimension Dim .... 398 Nuclear Repulsion ENuc .... 1849.6494547251 Eh Convergence Acceleration: DIIS CNVDIIS .... off 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) .... 2.000e-06 Converg. threshold II (energy diff.) .... 1.000e-09 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 .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 5000 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-12 Eh Primitive CutOff TCut .... 1.000e-14 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-09 Eh 1-El. energy change .... 1.000e-06 Eh Orbital Gradient TolG .... 2.000e-06 Orbital Rotation angle TolX .... 2.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.053e-03 Time for diagonalization ... 0.042 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 ... 0.079 sec SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=188 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Time for model grid setup = 0.869 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 : 0.040 sec done= 1281521 skipped= 92162 prim-skipped= 0 -> L=1 0 : 0.053 sec done= 1487404 skipped= 104591 prim-skipped= 0 -> L=1 1 : 0.020 sec done= 447937 skipped= 25191 prim-skipped= 0 -> L=2 0 : 0.015 sec done= 441092 skipped= 34890 prim-skipped= 0 -> L=2 1 : 0.013 sec done= 253898 skipped= 17144 prim-skipped= 0 -> L=2 2 : 0.003 sec done= 36245 skipped= 3138 prim-skipped= 0 done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 169.991112240 EX = -154.121586204 EC = -5.855623110 EX+EC = -159.977209314 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 ( 1.2 sec) ------------------ ---------------------- INITIAL GUESS ORBITALS ---------------------- 0 1 2 3 4 5 -88.13962 -18.95594 -18.95572 -18.93673 -18.93491 -18.93440 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0C 1s 0.000017 0.000009 0.000000 0.000007 0.000000 -0.000025 0C 2s -0.000064 -0.000087 -0.000038 -0.000145 -0.000064 0.000247 0C 3s -0.001129 0.000100 0.000220 0.000987 0.000813 0.000994 0C 1pz -0.000010 -0.000025 -0.000007 -0.000042 -0.000017 0.000090 0C 1px -0.000130 0.000007 0.000011 0.000009 -0.000011 0.000168 0C 1py -0.000110 0.000006 0.000004 -0.000013 0.000005 0.000037 0C 2pz -0.000061 0.000002 0.000136 0.000069 0.000204 0.000103 0C 2px 0.000713 0.000054 0.000198 -0.000323 0.000814 -0.001715 0C 2py 0.000344 -0.000023 0.000103 0.000371 -0.000054 0.001083 0C 1dz2 -0.000000 -0.000011 -0.000002 -0.000020 -0.000015 0.000010 0C 1dxz 0.000006 0.000005 0.000001 -0.000004 0.000016 -0.000004 0C 1dyz -0.000011 0.000013 0.000014 -0.000022 -0.000010 0.000062 0C 1dx2y2 -0.000071 0.000006 -0.000008 -0.000018 0.000009 0.000031 0C 1dxy -0.000060 0.000003 0.000003 -0.000014 -0.000021 0.000056 1C 1s 0.000069 -0.000000 -0.000004 -0.000002 -0.000019 0.000019 1C 2s -0.000620 0.000027 0.000060 0.000049 0.000287 0.000417 1C 3s 0.004334 -0.000227 -0.000385 -0.000059 -0.001624 -0.003204 1C 1pz 0.000012 -0.000004 0.000022 -0.000006 0.000098 -0.000102 1C 1px -0.000163 0.000012 -0.000003 0.000001 -0.000009 -0.000031 1C 1py -0.000103 0.000003 0.000003 0.000018 0.000012 0.000028 1C 2pz 0.000046 0.000002 -0.000106 -0.000004 -0.000342 -0.000337 1C 2px 0.002079 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0.000114 0.000618 2N 1dz2 -0.000020 0.000003 0.000000 0.000020 0.000002 0.000045 2N 1dxz -0.000023 0.000001 -0.000007 -0.000021 0.000003 0.000080 2N 1dyz 0.000011 -0.000006 -0.000006 0.000023 0.000004 -0.000052 2N 1dx2y2 -0.000006 0.000007 0.000016 -0.000009 0.000003 0.000005 2N 1dxy 0.000023 0.000001 -0.000002 0.000007 0.000009 -0.000043 3C 1s 0.000003 -0.000003 0.000019 -0.000009 0.000005 -0.000027 3C 2s -0.000015 0.000110 -0.000308 0.000124 -0.000083 0.000243 3C 3s -0.000028 -0.000938 0.001757 0.000101 0.000519 0.000578 3C 1pz 0.000003 -0.000023 -0.000070 0.000117 -0.000010 -0.000126 3C 1px -0.000021 -0.000016 -0.000012 0.000070 0.000006 0.000110 3C 1py 0.000004 -0.000009 -0.000049 -0.000036 0.000008 -0.000052 3C 2pz -0.000126 -0.000059 0.000607 -0.000347 0.000249 -0.000149 3C 2px -0.000039 0.000046 0.000328 -0.000678 -0.000042 -0.000132 3C 2py 0.000054 0.000322 0.000218 0.000336 -0.000116 -0.000281 3C 1dz2 0.000032 -0.000011 -0.000014 -0.000005 -0.000005 0.000008 3C 1dxz 0.000009 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-0.000002 -0.000013 4C 1dx2y2 0.000021 -0.000001 0.000008 0.000011 -0.000005 0.000017 4C 1dxy 0.000035 0.000006 0.000002 -0.000014 0.000013 -0.000061 5S 1s 0.994214 -0.000000 0.000001 -0.000000 0.000001 0.000041 5S 2s -0.022081 -0.000003 0.000007 -0.000001 0.000011 0.000321 5S 3s 0.012847 0.000006 -0.000082 -0.000020 -0.000216 -0.006895 5S 4s -0.012659 0.000056 0.000292 0.000168 0.000847 0.023956 5S 1pz -0.000010 0.000002 -0.000002 -0.000001 -0.000005 -0.000005 5S 1px 0.000010 -0.000000 0.000002 -0.000002 0.000004 0.000006 5S 1py -0.000082 0.000000 0.000001 0.000001 0.000004 0.000012 5S 2pz -0.000014 0.000014 -0.000017 -0.000003 -0.000042 0.000016 5S 2px 0.000049 0.000001 0.000017 -0.000010 0.000035 0.000007 5S 2py -0.000463 0.000003 0.000012 0.000005 0.000031 0.000092 5S 3pz -0.000309 -0.000035 0.000095 -0.000024 0.000288 0.002951 5S 3px 0.000903 -0.000039 -0.000117 -0.000045 -0.000325 0.001412 5S 3py 0.001825 -0.000045 -0.000101 -0.000035 -0.000155 0.002582 5S 1dz2 0.000007 -0.000002 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0.000137 9C 1s 0.000009 0.000001 -0.000001 -0.000001 -0.000005 -0.000029 9C 2s -0.000444 -0.000009 0.000014 0.000009 0.000085 0.000583 9C 3s 0.002518 0.000034 -0.000030 -0.000043 -0.000367 -0.001884 9C 1pz -0.000097 0.000000 -0.000001 0.000001 0.000005 -0.000008 9C 1px 0.000061 0.000000 -0.000002 -0.000001 -0.000005 -0.000042 9C 1py 0.000008 -0.000001 0.000002 0.000001 0.000004 0.000006 9C 2pz 0.000238 0.000010 -0.000012 -0.000001 -0.000136 -0.001452 9C 2px -0.001605 -0.000003 0.000008 0.000012 0.000047 0.000693 9C 2py 0.001086 -0.000005 -0.000009 -0.000005 -0.000076 0.000708 9C 1dz2 -0.000028 0.000000 0.000000 -0.000002 -0.000006 -0.000024 9C 1dxz 0.000019 0.000000 0.000003 -0.000000 0.000006 0.000134 9C 1dyz -0.000015 0.000001 -0.000001 0.000000 -0.000008 -0.000217 9C 1dx2y2 -0.000050 -0.000000 0.000000 0.000001 0.000005 -0.000033 9C 1dxy -0.000109 0.000001 0.000000 -0.000001 0.000000 0.000024 10C 1s 0.000009 0.000000 0.000000 -0.000000 0.000002 -0.000071 10C 2s -0.000322 -0.000001 -0.000004 0.000001 -0.000025 0.001162 10C 3s 0.001737 0.000003 -0.000035 0.000000 -0.000011 -0.002355 10C 1pz -0.000001 -0.000001 -0.000001 -0.000000 -0.000005 0.000290 10C 1px 0.000033 -0.000000 0.000003 -0.000001 0.000008 -0.000138 10C 1py -0.000043 -0.000000 0.000002 0.000000 0.000005 -0.000056 10C 2pz 0.000717 0.000006 0.000001 0.000004 0.000010 -0.001585 10C 2px -0.000711 -0.000003 0.000001 0.000002 -0.000002 0.000209 10C 2py -0.000055 0.000003 0.000001 0.000010 0.000023 -0.000544 10C 1dz2 0.000003 -0.000001 0.000001 0.000000 -0.000001 0.000153 10C 1dxz -0.000085 -0.000000 -0.000001 -0.000000 -0.000000 -0.000022 10C 1dyz -0.000027 0.000000 -0.000000 0.000000 0.000000 -0.000013 10C 1dx2y2 0.000010 0.000001 0.000001 0.000002 0.000000 -0.000005 10C 1dxy -0.000017 0.000000 -0.000001 -0.000001 -0.000003 0.000102 11C 1s -0.000001 0.000044 -0.000115 0.000042 -0.000029 0.000005 11C 2s 0.000008 -0.000437 0.001083 -0.001647 0.000238 -0.000036 11C 3s 0.000097 -0.003793 0.004174 0.004178 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0.137544 -0.139730 11C 2py -0.199069 0.825087 11C 1dz2 0.015208 0.270170 11C 1dxz -0.001941 0.015610 11C 1dyz 0.009041 0.063721 11C 1dx2y2 0.015266 0.402426 11C 1dxy -0.049888 -0.009839 12C 1s -0.002489 -0.039675 12C 2s 0.018384 0.124384 12C 3s -0.121596 0.743312 12C 1pz -0.003299 0.005937 12C 1px 0.013609 -0.006427 12C 1py 0.016511 0.067570 12C 2pz 0.040519 -0.011460 12C 2px -0.257553 0.100574 12C 2py -0.252840 0.607570 12C 1dz2 0.001567 -0.153591 12C 1dxz -0.002191 0.000762 12C 1dyz -0.002485 0.022169 12C 1dx2y2 0.023517 -0.269154 12C 1dxy -0.060221 0.007638 13C 1s 0.042542 0.007672 13C 2s -0.085171 -0.000705 13C 3s -0.961023 0.178282 13C 1pz 0.039689 -0.003807 13C 1px 0.291401 -0.021195 13C 1py 0.121687 -0.072218 13C 2pz -0.093965 0.017394 13C 2px 0.985920 -0.205299 13C 2py 0.276206 0.014897 13C 1dz2 0.234650 0.035118 13C 1dxz 0.003580 0.001245 13C 1dyz 0.003231 0.007906 13C 1dx2y2 -0.204089 0.142943 13C 1dxy -0.528502 0.054723 14C 1s -0.003609 -0.053093 14C 2s 0.018460 0.146014 14C 3s 0.060483 0.076433 14C 1pz -0.002416 -0.019818 14C 1px 0.037172 0.236353 14C 1py -0.002335 0.094658 14C 2pz -0.005077 -0.195976 14C 2px -0.003608 1.068482 14C 2py 0.027965 0.882693 14C 1dz2 -0.010525 -0.235893 14C 1dxz 0.009457 0.037077 14C 1dyz -0.007246 -0.096665 14C 1dx2y2 -0.067634 -0.577253 14C 1dxy 0.033021 0.555690 15O 1s -0.002759 -0.016579 15O 2s -0.037123 -0.234927 15O 3s 0.094757 0.775655 15O 1pz -0.001450 0.004327 15O 1px 0.000224 -0.014470 15O 1py 0.008845 0.008408 15O 2pz -0.002041 -0.081259 15O 2px 0.044796 0.405666 15O 2py -0.051447 -0.078659 15O 1dz2 -0.032416 -0.147447 15O 1dxz -0.014573 -0.111967 15O 1dyz 0.001014 0.000594 15O 1dx2y2 0.037433 0.361007 15O 1dxy -0.016793 0.037931 16O 1s 0.003458 -0.003678 16O 2s 0.071974 -0.032238 16O 3s -0.289042 0.104684 16O 1pz -0.002498 0.000716 16O 1px 0.013442 0.007687 16O 1py 0.014963 -0.003094 16O 2pz 0.015803 -0.003383 16O 2px 0.070702 -0.037879 16O 2py -0.167893 0.026359 16O 1dz2 0.070752 -0.006627 16O 1dxz -0.005449 0.000170 16O 1dyz 0.007365 -0.001490 16O 1dx2y2 -0.147213 0.033292 16O 1dxy 0.106339 0.015376 17O 1s -0.001125 0.011577 17O 2s -0.006970 0.208027 17O 3s 0.014706 -0.756541 17O 1pz 0.000487 0.002390 17O 1px -0.010332 -0.063821 17O 1py 0.002991 -0.014641 17O 2pz -0.009292 -0.086812 17O 2px 0.093420 0.876688 17O 2py 0.011734 0.557269 17O 1dz2 0.002374 0.185904 17O 1dxz -0.007167 -0.036725 17O 1dyz 0.009788 0.077942 17O 1dx2y2 0.023814 0.352546 17O 1dxy -0.082171 -0.768099 18O 1s -0.015278 0.000952 18O 2s -0.175632 0.022678 18O 3s 0.577611 -0.104279 18O 1pz 0.052126 -0.006891 18O 1px -0.069935 0.000137 18O 1py -0.044244 0.005936 18O 2pz -0.567548 0.055205 18O 2px 0.887836 -0.085335 18O 2py 0.554107 -0.081001 18O 1dz2 -0.796019 0.061364 18O 1dxz 0.239298 -0.012368 18O 1dyz 0.151170 -0.011662 18O 1dx2y2 0.310174 -0.003686 18O 1dxy 0.499691 -0.079255 19C 1s 0.002167 0.006997 19C 2s -0.005200 0.086287 19C 3s -0.043650 -0.580987 19C 1pz -0.008249 -0.051072 19C 1px 0.026585 0.160936 19C 1py -0.009311 -0.073332 19C 2pz -0.019635 -0.151698 19C 2px 0.038414 0.410201 19C 2py -0.002950 0.018140 19C 1dz2 0.011266 0.108565 19C 1dxz 0.008717 0.086855 19C 1dyz -0.000529 -0.004216 19C 1dx2y2 -0.038471 -0.269287 19C 1dxy 0.010567 0.095303 20C 1s -0.013399 0.000530 20C 2s -0.073773 0.010771 20C 3s 0.667115 -0.065781 20C 1pz -0.265954 0.018843 20C 1px 0.103356 -0.005140 20C 1py 0.029996 0.002433 20C 2pz -0.411936 0.052167 20C 2px 0.325419 -0.040665 20C 2py 0.101153 -0.002833 20C 1dz2 0.393608 -0.026723 20C 1dxz -0.235282 0.018957 20C 1dyz -0.135819 0.012641 20C 1dx2y2 -0.038541 -0.003321 20C 1dxy -0.019824 0.003355 21H 1s -0.005147 -0.001564 21H 2s 0.009953 -0.005289 21H 1pz -0.001048 0.001223 21H 1px 0.003171 -0.000074 21H 1py 0.001166 -0.001825 22H 1s -0.027656 -0.022739 22H 2s -0.014750 -0.001054 22H 1pz -0.019689 -0.004940 22H 1px -0.009887 -0.006258 22H 1py 0.009508 0.006734 23H 1s -0.010134 -0.045883 23H 2s -0.019839 -0.115287 23H 1pz 0.008517 0.019817 23H 1px 0.005479 0.012378 23H 1py 0.006628 0.038849 24H 1s 0.009657 -0.016601 24H 2s 0.170320 -0.092182 24H 1pz -0.034420 0.000429 24H 1px -0.001906 -0.004455 24H 1py 0.025011 -0.006311 25H 1s 0.015327 0.015178 25H 2s 0.008629 0.009229 25H 1pz 0.002785 -0.013051 25H 1px 0.002613 0.010281 25H 1py -0.008183 -0.011467 26H 1s -0.006721 -0.009766 26H 2s 0.007778 -0.008168 26H 1pz 0.000335 0.003036 26H 1px 0.000370 -0.000595 26H 1py -0.005647 -0.002655 27H 1s 0.002893 0.009850 27H 2s 0.001422 0.013769 27H 1pz -0.000230 0.003101 27H 1px -0.002279 -0.001041 27H 1py -0.000330 0.006972 28H 1s 0.002647 -0.009634 28H 2s 0.007599 -0.009631 28H 1pz 0.001291 -0.003746 28H 1px 0.002572 -0.003188 28H 1py -0.003410 -0.002970 29H 1s -0.001041 -0.000021 29H 2s -0.003710 0.002696 29H 1pz 0.001514 -0.000243 29H 1px -0.000347 0.000182 29H 1py 0.001107 -0.000211 30H 1s 0.000725 0.001165 30H 2s 0.001307 0.000996 30H 1pz 0.000039 0.000451 30H 1px -0.000803 -0.000760 30H 1py -0.000173 0.000389 31H 1s -0.000543 -0.000581 31H 2s -0.003107 0.001060 31H 1pz -0.000308 0.000107 31H 1px 0.000219 -0.000003 31H 1py -0.001174 0.000272 32H 1s -0.000410 0.000407 32H 2s -0.000785 -0.000124 32H 1pz -0.000060 -0.000207 32H 1px 0.000385 -0.000163 32H 1py -0.000127 -0.000005 33H 1s 0.000103 0.000066 33H 2s 0.000079 0.001652 33H 1pz 0.000235 0.000427 33H 1px -0.000323 -0.000571 33H 1py -0.000414 -0.000490 34H 1s 0.000400 0.000065 34H 2s 0.000458 -0.000215 34H 1pz 0.000447 -0.000052 34H 1px -0.000127 0.000308 34H 1py -0.000024 0.000006 35H 1s 0.004319 0.022598 35H 2s 0.004178 0.049920 35H 1pz 0.003085 0.040181 35H 1px 0.000073 -0.001939 35H 1py 0.000261 -0.006174 36H 1s -0.008632 -0.060139 36H 2s -0.004695 -0.040635 36H 1pz -0.004090 -0.039544 36H 1px 0.010436 0.062566 36H 1py 0.004066 0.037119 37H 1s -0.005657 -0.046748 37H 2s -0.010392 -0.032271 37H 1pz -0.009020 -0.065457 37H 1px -0.000840 0.024704 37H 1py -0.007402 -0.054289 38H 1s 0.031482 -0.001750 38H 2s 0.000574 -0.026298 38H 1pz -0.051462 0.008838 38H 1px 0.010101 -0.000165 38H 1py -0.061848 0.009226 39H 1s -0.013115 0.005190 39H 2s -0.067498 0.010326 39H 1pz -0.002177 -0.002794 39H 1px -0.035942 0.004811 39H 1py 0.031654 -0.000209 40H 1s 0.142587 -0.009808 40H 2s 0.075427 -0.006244 40H 1pz -0.039949 0.000392 40H 1px 0.163172 -0.009395 40H 1py 0.041940 -0.001296 ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-12 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 ... 474996 Total number of batches ... 7442 Average number of points per batch ... 63 Average number of grid points per atom ... 11585 Time for grid setup = 9.211 sec -------------- SCF ITERATIONS -------------- ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.415 sec done= 5506714 skipped= 608560 prim-skipped= 0 -> Laux=1 : 0.453 sec done= 3148840 skipped= 363287 prim-skipped= 0 -> Laux=2 : 0.611 sec done= 2694768 skipped= 297370 prim-skipped= 0 -> Laux=3 : 0.170 sec done= 513493 skipped= 52689 prim-skipped= 0 -> Batch 0 = 6.0 sec (trafo= 0.3 sec Fock= 3.3 sec ints= 1.3 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.3 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.101 sec done= 3821474 skipped= 470756 prim-skipped= 0 -> La,b = 1 0 : 0.139 sec done= 4436202 skipped= 535117 prim-skipped= 0 -> La,b = 1 1 : 0.063 sec done= 1337278 skipped= 130027 prim-skipped= 0 -> La,b = 2 0 : 0.043 sec done= 1310702 skipped= 179064 prim-skipped= 0 -> La,b = 2 1 : 0.041 sec done= 753966 skipped= 88803 prim-skipped= 0 -> La,b = 2 2 : 0.009 sec done= 106360 skipped= 15972 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.5 sec) Total time for SHARK-RIJK ( 6.7 sec) ****Turning on KDIIS(Cayley)**** ---------------------------- ! ITERATION 0 ! ---------------------------- Total Energy : -1425.046281095195 Eh Energy Change : -1425.046281095195 Eh MAX-DP : 0.097759589275 RMS-DP : 0.001500695066 Actual Damping : 0.9000 Int. Num. El. : 169.99990535 (UP= 84.99995267 DN= 84.99995267) Exchange : -125.00939337 Correlation : -6.94557314 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.379 sec done= 5508274 skipped= 607000 prim-skipped= 0 -> Laux=1 : 0.471 sec done= 3149698 skipped= 362429 prim-skipped= 0 -> Laux=2 : 0.547 sec done= 2695442 skipped= 296696 prim-skipped= 0 -> Laux=3 : 0.137 sec done= 513592 skipped= 52590 prim-skipped= 0 -> Batch 0 = 5.7 sec (trafo= 0.3 sec Fock= 3.1 sec ints= 1.2 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.3 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.089 sec done= 3822560 skipped= 469670 prim-skipped= 0 -> La,b = 1 0 : 0.136 sec done= 4437383 skipped= 533936 prim-skipped= 0 -> La,b = 1 1 : 0.060 sec done= 1337657 skipped= 129648 prim-skipped= 0 -> La,b = 2 0 : 0.040 sec done= 1311166 skipped= 178600 prim-skipped= 0 -> La,b = 2 1 : 0.051 sec done= 754142 skipped= 88627 prim-skipped= 0 -> La,b = 2 2 : 0.009 sec done= 106425 skipped= 15907 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.5 sec) Total time for SHARK-RIJK ( 6.5 sec) ---------------------------- ! ITERATION 1 ! ---------------------------- Total Energy : -1425.627431472469 Eh Energy Change : -0.581150377273 Eh MAX-DP : 0.078194940028 RMS-DP : 0.001303235247 Actual Damping : 0.8000 Int. Num. El. : 169.99990107 (UP= 84.99995053 DN= 84.99995053) Exchange : -124.48929033 Correlation : -6.93073050 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.429 sec done= 5509569 skipped= 605705 prim-skipped= 0 -> Laux=1 : 0.522 sec done= 3150557 skipped= 361570 prim-skipped= 0 -> Laux=2 : 0.583 sec done= 2696164 skipped= 295974 prim-skipped= 0 -> Laux=3 : 0.144 sec done= 513721 skipped= 52461 prim-skipped= 0 -> Batch 0 = 6.0 sec (trafo= 0.3 sec Fock= 3.1 sec ints= 1.3 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.2 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.090 sec done= 3824527 skipped= 467703 prim-skipped= 0 -> La,b = 1 0 : 0.132 sec done= 4439431 skipped= 531888 prim-skipped= 0 -> La,b = 1 1 : 0.061 sec done= 1338358 skipped= 128947 prim-skipped= 0 -> La,b = 2 0 : 0.041 sec done= 1311917 skipped= 177849 prim-skipped= 0 -> La,b = 2 1 : 0.043 sec done= 754561 skipped= 88208 prim-skipped= 0 -> La,b = 2 2 : 0.011 sec done= 106477 skipped= 15855 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.4 sec) Total time for SHARK-RIJK ( 6.7 sec) ---------------------------- ! ITERATION 2 ! ---------------------------- Total Energy : -1425.902403139679 Eh Energy Change : -0.274971667210 Eh MAX-DP : 0.112910373918 RMS-DP : 0.001303152503 Actual Damping : 0.6000 Int. Num. El. : 169.99989573 (UP= 84.99994786 DN= 84.99994786) Exchange : -124.10700340 Correlation : -6.91844867 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.384 sec done= 5511057 skipped= 604217 prim-skipped= 0 -> Laux=1 : 0.501 sec done= 3151437 skipped= 360690 prim-skipped= 0 -> Laux=2 : 0.587 sec done= 2696762 skipped= 295376 prim-skipped= 0 -> Laux=3 : 0.169 sec done= 513869 skipped= 52313 prim-skipped= 0 -> Batch 0 = 6.1 sec (trafo= 0.3 sec Fock= 3.3 sec ints= 1.3 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.2 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.111 sec done= 3826292 skipped= 465938 prim-skipped= 0 -> La,b = 1 0 : 0.147 sec done= 4441469 skipped= 529850 prim-skipped= 0 -> La,b = 1 1 : 0.076 sec done= 1338924 skipped= 128381 prim-skipped= 0 -> La,b = 2 0 : 0.066 sec done= 1312558 skipped= 177208 prim-skipped= 0 -> La,b = 2 1 : 0.044 sec done= 754969 skipped= 87800 prim-skipped= 0 -> La,b = 2 2 : 0.020 sec done= 106541 skipped= 15791 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.5 sec) Total time for SHARK-RIJK ( 6.8 sec) ---------------------------- ! ITERATION 3 ! ---------------------------- Total Energy : -1426.037068009227 Eh Energy Change : -0.134664869548 Eh MAX-DP : 0.127204530038 RMS-DP : 0.001416899065 Actual Damping : 0.0000 Int. Num. El. : 169.99988894 (UP= 84.99994447 DN= 84.99994447) Exchange : -123.70999744 Correlation : -6.90525947 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.426 sec done= 5512885 skipped= 602389 prim-skipped= 0 -> Laux=1 : 0.463 sec done= 3152588 skipped= 359539 prim-skipped= 0 -> Laux=2 : 0.586 sec done= 2697605 skipped= 294533 prim-skipped= 0 -> Laux=3 : 0.164 sec done= 514026 skipped= 52156 prim-skipped= 0 -> Batch 0 = 5.9 sec (trafo= 0.3 sec Fock= 3.2 sec ints= 1.3 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.3 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.115 sec done= 3828323 skipped= 463907 prim-skipped= 0 -> La,b = 1 0 : 0.185 sec done= 4443836 skipped= 527483 prim-skipped= 0 -> La,b = 1 1 : 0.094 sec done= 1339700 skipped= 127605 prim-skipped= 0 -> La,b = 2 0 : 0.063 sec done= 1313313 skipped= 176453 prim-skipped= 0 -> La,b = 2 1 : 0.047 sec done= 755436 skipped= 87333 prim-skipped= 0 -> La,b = 2 2 : 0.010 sec done= 106627 skipped= 15705 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.6 sec) Total time for SHARK-RIJK ( 6.8 sec) ---------------------------- ! ITERATION 4 ! ---------------------------- Total Energy : -1426.025498813276 Eh Energy Change : 0.011569195951 Eh MAX-DP : 0.070965200596 RMS-DP : 0.000753580400 Actual Damping : 0.0000 Int. Num. El. : 169.99987740 (UP= 84.99993870 DN= 84.99993870) Exchange : -123.26763817 Correlation : -6.88983977 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.364 sec done= 5512349 skipped= 602925 prim-skipped= 0 -> Laux=1 : 0.495 sec done= 3152265 skipped= 359862 prim-skipped= 0 -> Laux=2 : 0.573 sec done= 2697375 skipped= 294763 prim-skipped= 0 -> Laux=3 : 0.146 sec done= 513977 skipped= 52205 prim-skipped= 0 -> Batch 0 = 5.8 sec (trafo= 0.3 sec Fock= 3.2 sec ints= 1.2 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.2 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.112 sec done= 3827411 skipped= 464819 prim-skipped= 0 -> La,b = 1 0 : 0.180 sec done= 4442880 skipped= 528439 prim-skipped= 0 -> La,b = 1 1 : 0.099 sec done= 1339425 skipped= 127880 prim-skipped= 0 -> La,b = 2 0 : 0.053 sec done= 1313009 skipped= 176757 prim-skipped= 0 -> La,b = 2 1 : 0.044 sec done= 755245 skipped= 87524 prim-skipped= 0 -> La,b = 2 2 : 0.010 sec done= 106594 skipped= 15738 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.5 sec) Total time for SHARK-RIJK ( 6.6 sec) ---------------------------- ! ITERATION 5 ! ---------------------------- Total Energy : -1426.068264730487 Eh Energy Change : -0.042765917211 Eh MAX-DP : 0.036493176730 RMS-DP : 0.000789472100 Actual Damping : 0.0000 Int. Num. El. : 169.99988019 (UP= 84.99994009 DN= 84.99994009) Exchange : -123.38630979 Correlation : -6.89353194 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.481 sec done= 5512353 skipped= 602921 prim-skipped= 0 -> Laux=1 : 0.510 sec done= 3152336 skipped= 359791 prim-skipped= 0 -> Laux=2 : 0.541 sec done= 2697314 skipped= 294824 prim-skipped= 0 -> Laux=3 : 0.129 sec done= 513951 skipped= 52231 prim-skipped= 0 -> Batch 0 = 6.0 sec (trafo= 0.3 sec Fock= 3.1 sec ints= 1.3 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.3 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.103 sec done= 3827830 skipped= 464400 prim-skipped= 0 -> La,b = 1 0 : 0.136 sec done= 4443151 skipped= 528168 prim-skipped= 0 -> La,b = 1 1 : 0.061 sec done= 1339527 skipped= 127778 prim-skipped= 0 -> La,b = 2 0 : 0.040 sec done= 1313144 skipped= 176622 prim-skipped= 0 -> La,b = 2 1 : 0.041 sec done= 755298 skipped= 87471 prim-skipped= 0 -> La,b = 2 2 : 0.009 sec done= 106594 skipped= 15738 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.5 sec) Total time for SHARK-RIJK ( 6.7 sec) ---------------------------- ! ITERATION 6 ! ---------------------------- Total Energy : -1426.072126987779 Eh Energy Change : -0.003862257292 Eh MAX-DP : 0.023574430901 RMS-DP : 0.000382159024 Actual Damping : 0.0000 Int. Num. El. : 169.99988029 (UP= 84.99994014 DN= 84.99994014) Exchange : -123.37303565 Correlation : -6.89431745 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.474 sec done= 5512356 skipped= 602918 prim-skipped= 0 -> Laux=1 : 0.510 sec done= 3152336 skipped= 359791 prim-skipped= 0 -> Laux=2 : 0.626 sec done= 2697370 skipped= 294768 prim-skipped= 0 -> Laux=3 : 0.170 sec done= 513956 skipped= 52226 prim-skipped= 0 -> Batch 0 = 6.1 sec (trafo= 0.3 sec Fock= 3.2 sec ints= 1.4 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.3 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.101 sec done= 3827419 skipped= 464811 prim-skipped= 0 -> La,b = 1 0 : 0.148 sec done= 4442663 skipped= 528656 prim-skipped= 0 -> La,b = 1 1 : 0.064 sec done= 1339376 skipped= 127929 prim-skipped= 0 -> La,b = 2 0 : 0.044 sec done= 1312986 skipped= 176780 prim-skipped= 0 -> La,b = 2 1 : 0.044 sec done= 755202 skipped= 87567 prim-skipped= 0 -> La,b = 2 2 : 0.010 sec done= 106570 skipped= 15762 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.5 sec) Total time for SHARK-RIJK ( 6.8 sec) ---------------------------- ! ITERATION 7 ! ---------------------------- Total Energy : -1426.078533435439 Eh Energy Change : -0.006406447660 Eh MAX-DP : 0.027950148934 RMS-DP : 0.000312641962 Actual Damping : 0.0000 Int. Num. El. : 169.99988123 (UP= 84.99994062 DN= 84.99994062) Exchange : -123.42001737 Correlation : -6.89566357 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.405 sec done= 5512304 skipped= 602970 prim-skipped= 0 -> Laux=1 : 0.444 sec done= 3152347 skipped= 359780 prim-skipped= 0 -> Laux=2 : 0.554 sec done= 2697383 skipped= 294755 prim-skipped= 0 -> Laux=3 : 0.150 sec done= 513954 skipped= 52228 prim-skipped= 0 -> Batch 0 = 5.9 sec (trafo= 0.3 sec Fock= 3.2 sec ints= 1.2 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.3 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.105 sec done= 3827597 skipped= 464633 prim-skipped= 0 -> La,b = 1 0 : 0.144 sec done= 4442867 skipped= 528452 prim-skipped= 0 -> La,b = 1 1 : 0.067 sec done= 1339413 skipped= 127892 prim-skipped= 0 -> La,b = 2 0 : 0.064 sec done= 1313052 skipped= 176714 prim-skipped= 0 -> La,b = 2 1 : 0.055 sec done= 755224 skipped= 87545 prim-skipped= 0 -> La,b = 2 2 : 0.017 sec done= 106572 skipped= 15760 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.5 sec) Total time for SHARK-RIJK ( 6.8 sec) ---------------------------- ! ITERATION 8 ! ---------------------------- Total Energy : -1426.076220914499 Eh Energy Change : 0.002312520940 Eh MAX-DP : 0.027744484608 RMS-DP : 0.000199607591 Actual Damping : 0.0000 Int. Num. El. : 169.99988070 (UP= 84.99994035 DN= 84.99994035) Exchange : -123.46480565 Correlation : -6.89654994 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.460 sec done= 5512368 skipped= 602906 prim-skipped= 0 -> Laux=1 : 0.471 sec done= 3152366 skipped= 359761 prim-skipped= 0 -> Laux=2 : 0.520 sec done= 2697345 skipped= 294793 prim-skipped= 0 -> Laux=3 : 0.122 sec done= 513954 skipped= 52228 prim-skipped= 0 -> Batch 0 = 4.6 sec (trafo= 0.3 sec Fock= 1.9 sec ints= 1.2 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.2 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.090 sec done= 3827593 skipped= 464637 prim-skipped= 0 -> La,b = 1 0 : 0.131 sec done= 4442835 skipped= 528484 prim-skipped= 0 -> La,b = 1 1 : 0.059 sec done= 1339441 skipped= 127864 prim-skipped= 0 -> La,b = 2 0 : 0.038 sec done= 1313053 skipped= 176713 prim-skipped= 0 -> La,b = 2 1 : 0.039 sec done= 755215 skipped= 87554 prim-skipped= 0 -> La,b = 2 2 : 0.009 sec done= 106584 skipped= 15748 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.5 sec) Total time for SHARK-RIJK ( 5.4 sec) *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ---------------------------- ! ITERATION 9 ! ---------------------------- Total Energy : -1426.079909432656 Eh Energy Change : -0.003688518157 Eh MAX-DP : 0.008373423738 RMS-DP : 0.000111467826 Orbital gradient : 0.002368374796 Orbital Rotation : 0.002368374796 Actual Damping : 0.0000 Int. Num. El. : 169.99988060 (UP= 84.99994030 DN= 84.99994030) Exchange : -123.42886679 Correlation : -6.89563200 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.395 sec done= 5512362 skipped= 602912 prim-skipped= 0 -> Laux=1 : 0.411 sec done= 3152326 skipped= 359801 prim-skipped= 0 -> Laux=2 : 0.512 sec done= 2697341 skipped= 294797 prim-skipped= 0 -> Laux=3 : 0.138 sec done= 513952 skipped= 52230 prim-skipped= 0 -> Batch 0 = 6.0 sec (trafo= 0.3 sec Fock= 3.2 sec ints= 1.2 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.3 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.104 sec done= 3827541 skipped= 464689 prim-skipped= 0 -> La,b = 1 0 : 0.157 sec done= 4442784 skipped= 528535 prim-skipped= 0 -> La,b = 1 1 : 0.068 sec done= 1339409 skipped= 127896 prim-skipped= 0 -> La,b = 2 0 : 0.045 sec done= 1313073 skipped= 176693 prim-skipped= 0 -> La,b = 2 1 : 0.043 sec done= 755214 skipped= 87555 prim-skipped= 0 -> La,b = 2 2 : 0.010 sec done= 106585 skipped= 15747 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.6 sec) Total time for SHARK-RIJK ( 6.9 sec) ---------------------------- ! ITERATION 10 ! ---------------------------- Total Energy : -1426.079777426947 Eh Energy Change : 0.000132005709 Eh MAX-DP : 0.022654586893 RMS-DP : 0.000280351612 Orbital gradient : 0.003609855174 Orbital Rotation : 0.022770447314 Actual Damping : 0.0000 Int. Num. El. : 169.99988093 (UP= 84.99994046 DN= 84.99994046) Exchange : -123.43343528 Correlation : -6.89579657 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.499 sec done= 5512363 skipped= 602911 prim-skipped= 0 -> Laux=1 : 0.550 sec done= 3152386 skipped= 359741 prim-skipped= 0 -> Laux=2 : 0.528 sec done= 2697375 skipped= 294763 prim-skipped= 0 -> Laux=3 : 0.142 sec done= 513962 skipped= 52220 prim-skipped= 0 -> Batch 0 = 6.4 sec (trafo= 0.3 sec Fock= 3.1 sec ints= 1.4 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.2 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.090 sec done= 3827702 skipped= 464528 prim-skipped= 0 -> La,b = 1 0 : 0.137 sec done= 4442973 skipped= 528346 prim-skipped= 0 -> La,b = 1 1 : 0.059 sec done= 1339453 skipped= 127852 prim-skipped= 0 -> La,b = 2 0 : 0.048 sec done= 1313064 skipped= 176702 prim-skipped= 0 -> La,b = 2 1 : 0.047 sec done= 755231 skipped= 87538 prim-skipped= 0 -> La,b = 2 2 : 0.011 sec done= 106582 skipped= 15750 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.5 sec) Total time for SHARK-RIJK ( 7.2 sec) ---------------------------- ! ITERATION 11 ! ---------------------------- Total Energy : -1426.075237863197 Eh Energy Change : 0.004539563750 Eh MAX-DP : 0.023133823072 RMS-DP : 0.000226112283 Orbital gradient : 0.020492253590 Orbital Rotation : 0.024190569006 Actual Damping : 0.0000 Int. Num. El. : 169.99988032 (UP= 84.99994016 DN= 84.99994016) Exchange : -123.41869812 Correlation : -6.89554999 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.463 sec done= 5512341 skipped= 602933 prim-skipped= 0 -> Laux=1 : 0.476 sec done= 3152354 skipped= 359773 prim-skipped= 0 -> Laux=2 : 0.599 sec done= 2697346 skipped= 294792 prim-skipped= 0 -> Laux=3 : 0.144 sec done= 513952 skipped= 52230 prim-skipped= 0 -> Batch 0 = 6.1 sec (trafo= 0.3 sec Fock= 3.2 sec ints= 1.3 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.2 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.093 sec done= 3827620 skipped= 464610 prim-skipped= 0 -> La,b = 1 0 : 0.134 sec done= 4442863 skipped= 528456 prim-skipped= 0 -> La,b = 1 1 : 0.062 sec done= 1339464 skipped= 127841 prim-skipped= 0 -> La,b = 2 0 : 0.041 sec done= 1313075 skipped= 176691 prim-skipped= 0 -> La,b = 2 1 : 0.041 sec done= 755203 skipped= 87566 prim-skipped= 0 -> La,b = 2 2 : 0.012 sec done= 106585 skipped= 15747 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.4 sec) Total time for SHARK-RIJK ( 6.8 sec) ---------------------------- ! ITERATION 12 ! ---------------------------- Total Energy : -1426.079721752177 Eh Energy Change : -0.004483888980 Eh MAX-DP : 0.019850773359 RMS-DP : 0.000283307223 Orbital gradient : 0.005081901355 Orbital Rotation : 0.017284369429 Actual Damping : 0.0000 Int. Num. El. : 169.99988094 (UP= 84.99994047 DN= 84.99994047) Exchange : -123.43287946 Correlation : -6.89580910 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.415 sec done= 5512378 skipped= 602896 prim-skipped= 0 -> Laux=1 : 0.471 sec done= 3152272 skipped= 359855 prim-skipped= 0 -> Laux=2 : 0.628 sec done= 2697360 skipped= 294778 prim-skipped= 0 -> Laux=3 : 0.153 sec done= 513961 skipped= 52221 prim-skipped= 0 -> Batch 0 = 6.1 sec (trafo= 0.3 sec Fock= 3.2 sec ints= 1.3 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.3 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.118 sec done= 3827605 skipped= 464625 prim-skipped= 0 -> La,b = 1 0 : 0.175 sec done= 4442892 skipped= 528427 prim-skipped= 0 -> La,b = 1 1 : 0.063 sec done= 1339423 skipped= 127882 prim-skipped= 0 -> La,b = 2 0 : 0.042 sec done= 1313054 skipped= 176712 prim-skipped= 0 -> La,b = 2 1 : 0.042 sec done= 755233 skipped= 87536 prim-skipped= 0 -> La,b = 2 2 : 0.010 sec done= 106577 skipped= 15755 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.5 sec) Total time for SHARK-RIJK ( 7.0 sec) ---------------------------- ! ITERATION 13 ! ---------------------------- Total Energy : -1426.076211602759 Eh Energy Change : 0.003510149418 Eh MAX-DP : 0.014999254266 RMS-DP : 0.000219590057 Orbital gradient : 0.009177869003 Orbital Rotation : 0.012659035163 Actual Damping : 0.0000 Int. Num. El. : 169.99988079 (UP= 84.99994040 DN= 84.99994040) Exchange : -123.43541855 Correlation : -6.89575726 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.418 sec done= 5512361 skipped= 602913 prim-skipped= 0 -> Laux=1 : 0.473 sec done= 3152347 skipped= 359780 prim-skipped= 0 -> Laux=2 : 0.428 sec done= 2697346 skipped= 294792 prim-skipped= 0 -> Laux=3 : 0.100 sec done= 513958 skipped= 52224 prim-skipped= 0 -> Batch 0 = 4.7 sec (trafo= 0.3 sec Fock= 2.0 sec ints= 1.1 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.1 sec) Done Solving linear equation system ( 0.2 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.055 sec done= 3827164 skipped= 465066 prim-skipped= 0 -> La,b = 1 0 : 0.074 sec done= 4442375 skipped= 528944 prim-skipped= 0 -> La,b = 1 1 : 0.032 sec done= 1339326 skipped= 127979 prim-skipped= 0 -> La,b = 2 0 : 0.021 sec done= 1312939 skipped= 176827 prim-skipped= 0 -> La,b = 2 1 : 0.020 sec done= 755163 skipped= 87606 prim-skipped= 0 -> La,b = 2 2 : 0.005 sec done= 106584 skipped= 15748 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.2 sec) Total time for SHARK-RIJK ( 5.1 sec) ---------------------------- ! ITERATION 14 ! ---------------------------- Total Energy : -1426.080078316733 Eh Energy Change : -0.003866713974 Eh MAX-DP : 0.010795687046 RMS-DP : 0.000096038241 Orbital gradient : 0.001468102259 Orbital Rotation : 0.007902351735 Actual Damping : 0.0000 Int. Num. El. : 169.99988089 (UP= 84.99994045 DN= 84.99994045) Exchange : -123.42850831 Correlation : -6.89571535 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.352 sec done= 5512370 skipped= 602904 prim-skipped= 0 -> Laux=1 : 0.404 sec done= 3152355 skipped= 359772 prim-skipped= 0 -> Laux=2 : 0.533 sec done= 2697354 skipped= 294784 prim-skipped= 0 -> Laux=3 : 0.168 sec done= 513956 skipped= 52226 prim-skipped= 0 -> Batch 0 = 5.0 sec (trafo= 0.3 sec Fock= 2.8 sec ints= 1.2 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.1 sec) Done Solving linear equation system ( 0.1 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.051 sec done= 3827463 skipped= 464767 prim-skipped= 0 -> La,b = 1 0 : 0.075 sec done= 4442703 skipped= 528616 prim-skipped= 0 -> La,b = 1 1 : 0.032 sec done= 1339406 skipped= 127899 prim-skipped= 0 -> La,b = 2 0 : 0.026 sec done= 1313029 skipped= 176737 prim-skipped= 0 -> La,b = 2 1 : 0.022 sec done= 755182 skipped= 87587 prim-skipped= 0 -> La,b = 2 2 : 0.005 sec done= 106583 skipped= 15749 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.2 sec) Total time for SHARK-RIJK ( 5.4 sec) ---------------------------- ! ITERATION 15 ! ---------------------------- Total Energy : -1426.079572041763 Eh Energy Change : 0.000506274969 Eh MAX-DP : 0.008836253368 RMS-DP : 0.000075209249 Orbital gradient : 0.005368073123 Orbital Rotation : 0.006638694607 Actual Damping : 0.0000 Int. Num. El. : 169.99988088 (UP= 84.99994044 DN= 84.99994044) Exchange : -123.44157874 Correlation : -6.89598017 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.386 sec done= 5512345 skipped= 602929 prim-skipped= 0 -> Laux=1 : 0.406 sec done= 3152342 skipped= 359785 prim-skipped= 0 -> Laux=2 : 0.515 sec done= 2697338 skipped= 294800 prim-skipped= 0 -> Laux=3 : 0.234 sec done= 513951 skipped= 52231 prim-skipped= 0 -> Batch 0 = 5.9 sec (trafo= 0.3 sec Fock= 3.2 sec ints= 1.2 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.2 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.085 sec done= 3827114 skipped= 465116 prim-skipped= 0 -> La,b = 1 0 : 0.125 sec done= 4442319 skipped= 529000 prim-skipped= 0 -> La,b = 1 1 : 0.075 sec done= 1339320 skipped= 127985 prim-skipped= 0 -> La,b = 2 0 : 0.037 sec done= 1312920 skipped= 176846 prim-skipped= 0 -> La,b = 2 1 : 0.060 sec done= 755154 skipped= 87615 prim-skipped= 0 -> La,b = 2 2 : 0.009 sec done= 106581 skipped= 15751 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.4 sec) Total time for SHARK-RIJK ( 6.6 sec) ---------------------------- ! ITERATION 16 ! ---------------------------- Total Energy : -1426.080120697396 Eh Energy Change : -0.000548655633 Eh MAX-DP : 0.001851691013 RMS-DP : 0.000026393116 Orbital gradient : 0.000354177409 Orbital Rotation : 0.001505025276 Actual Damping : 0.0000 Int. Num. El. : 169.99988087 (UP= 84.99994044 DN= 84.99994044) Exchange : -123.43134720 Correlation : -6.89575025 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.364 sec done= 5512356 skipped= 602918 prim-skipped= 0 -> Laux=1 : 0.452 sec done= 3152346 skipped= 359781 prim-skipped= 0 -> Laux=2 : 0.597 sec done= 2697343 skipped= 294795 prim-skipped= 0 -> Laux=3 : 0.146 sec done= 513955 skipped= 52227 prim-skipped= 0 -> Batch 0 = 5.8 sec (trafo= 0.3 sec Fock= 3.3 sec ints= 1.2 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.2 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.111 sec done= 3827341 skipped= 464889 prim-skipped= 0 -> La,b = 1 0 : 0.135 sec done= 4442567 skipped= 528752 prim-skipped= 0 -> La,b = 1 1 : 0.057 sec done= 1339367 skipped= 127938 prim-skipped= 0 -> La,b = 2 0 : 0.038 sec done= 1312995 skipped= 176771 prim-skipped= 0 -> La,b = 2 1 : 0.038 sec done= 755184 skipped= 87585 prim-skipped= 0 -> La,b = 2 2 : 0.009 sec done= 106582 skipped= 15750 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.4 sec) Total time for SHARK-RIJK ( 6.5 sec) ---------------------------- ! ITERATION 17 ! ---------------------------- Total Energy : -1426.080092698711 Eh Energy Change : 0.000027998685 Eh MAX-DP : 0.001673681036 RMS-DP : 0.000019697064 Orbital gradient : 0.001098699269 Orbital Rotation : 0.001380508469 Actual Damping : 0.0000 Int. Num. El. : 169.99988094 (UP= 84.99994047 DN= 84.99994047) Exchange : -123.43149495 Correlation : -6.89579334 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.406 sec done= 5512350 skipped= 602924 prim-skipped= 0 -> Laux=1 : 0.444 sec done= 3152347 skipped= 359780 prim-skipped= 0 -> Laux=2 : 0.538 sec done= 2697338 skipped= 294800 prim-skipped= 0 -> Laux=3 : 0.155 sec done= 513953 skipped= 52229 prim-skipped= 0 -> Batch 0 = 5.9 sec (trafo= 0.3 sec Fock= 3.3 sec ints= 1.2 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.3 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.091 sec done= 3827106 skipped= 465124 prim-skipped= 0 -> La,b = 1 0 : 0.132 sec done= 4442308 skipped= 529011 prim-skipped= 0 -> La,b = 1 1 : 0.059 sec done= 1339317 skipped= 127988 prim-skipped= 0 -> La,b = 2 0 : 0.039 sec done= 1312917 skipped= 176849 prim-skipped= 0 -> La,b = 2 1 : 0.039 sec done= 755154 skipped= 87615 prim-skipped= 0 -> La,b = 2 2 : 0.010 sec done= 106580 skipped= 15752 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.4 sec) Total time for SHARK-RIJK ( 6.5 sec) ---------------------------- ! ITERATION 18 ! ---------------------------- Total Energy : -1426.080123563077 Eh Energy Change : -0.000030864366 Eh MAX-DP : 0.000867495406 RMS-DP : 0.000013753273 Orbital gradient : 0.000175703183 Orbital Rotation : 0.000680395438 Actual Damping : 0.0000 Int. Num. El. : 169.99988090 (UP= 84.99994045 DN= 84.99994045) Exchange : -123.43155273 Correlation : -6.89577983 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.422 sec done= 5512352 skipped= 602922 prim-skipped= 0 -> Laux=1 : 0.488 sec done= 3152350 skipped= 359777 prim-skipped= 0 -> Laux=2 : 0.517 sec done= 2697338 skipped= 294800 prim-skipped= 0 -> Laux=3 : 0.138 sec done= 513952 skipped= 52230 prim-skipped= 0 -> Batch 0 = 6.0 sec (trafo= 0.3 sec Fock= 3.2 sec ints= 1.2 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.3 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.095 sec done= 3827111 skipped= 465119 prim-skipped= 0 -> La,b = 1 0 : 0.137 sec done= 4442339 skipped= 528980 prim-skipped= 0 -> La,b = 1 1 : 0.064 sec done= 1339324 skipped= 127981 prim-skipped= 0 -> La,b = 2 0 : 0.042 sec done= 1312921 skipped= 176845 prim-skipped= 0 -> La,b = 2 1 : 0.042 sec done= 755156 skipped= 87613 prim-skipped= 0 -> La,b = 2 2 : 0.009 sec done= 106581 skipped= 15751 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.5 sec) Total time for SHARK-RIJK ( 6.8 sec) ---------------------------- ! ITERATION 19 ! ---------------------------- Total Energy : -1426.080117000626 Eh Energy Change : 0.000006562451 Eh MAX-DP : 0.000671020724 RMS-DP : 0.000009935233 Orbital gradient : 0.000401897062 Orbital Rotation : 0.000518195244 Actual Damping : 0.0000 Int. Num. El. : 169.99988090 (UP= 84.99994045 DN= 84.99994045) Exchange : -123.43150249 Correlation : -6.89574580 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.426 sec done= 5512336 skipped= 602938 prim-skipped= 0 -> Laux=1 : 0.459 sec done= 3152342 skipped= 359785 prim-skipped= 0 -> Laux=2 : 0.508 sec done= 2697338 skipped= 294800 prim-skipped= 0 -> Laux=3 : 0.134 sec done= 513951 skipped= 52231 prim-skipped= 0 -> Batch 0 = 5.9 sec (trafo= 0.3 sec Fock= 3.2 sec ints= 1.2 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.2 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.094 sec done= 3827135 skipped= 465095 prim-skipped= 0 -> La,b = 1 0 : 0.137 sec done= 4442345 skipped= 528974 prim-skipped= 0 -> La,b = 1 1 : 0.063 sec done= 1339320 skipped= 127985 prim-skipped= 0 -> La,b = 2 0 : 0.042 sec done= 1312926 skipped= 176840 prim-skipped= 0 -> La,b = 2 1 : 0.042 sec done= 755156 skipped= 87613 prim-skipped= 0 -> La,b = 2 2 : 0.009 sec done= 106580 skipped= 15752 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.4 sec) Total time for SHARK-RIJK ( 6.6 sec) ---------------------------- ! ITERATION 20 ! ---------------------------- Total Energy : -1426.080124524101 Eh Energy Change : -0.000007523475 Eh MAX-DP : 0.000552421546 RMS-DP : 0.000006645620 Orbital gradient : 0.000071379181 Orbital Rotation : 0.000342472641 Actual Damping : 0.0000 Int. Num. El. : 169.99988089 (UP= 84.99994045 DN= 84.99994045) Exchange : -123.43131993 Correlation : -6.89576060 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.398 sec done= 5512358 skipped= 602916 prim-skipped= 0 -> Laux=1 : 0.471 sec done= 3152355 skipped= 359772 prim-skipped= 0 -> Laux=2 : 0.717 sec done= 2697338 skipped= 294800 prim-skipped= 0 -> Laux=3 : 0.173 sec done= 513954 skipped= 52228 prim-skipped= 0 -> Batch 0 = 6.2 sec (trafo= 0.3 sec Fock= 3.3 sec ints= 1.4 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.3 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.094 sec done= 3826665 skipped= 465565 prim-skipped= 0 -> La,b = 1 0 : 0.140 sec done= 4441859 skipped= 529460 prim-skipped= 0 -> La,b = 1 1 : 0.085 sec done= 1339191 skipped= 128114 prim-skipped= 0 -> La,b = 2 0 : 0.046 sec done= 1312786 skipped= 176980 prim-skipped= 0 -> La,b = 2 1 : 0.045 sec done= 755083 skipped= 87686 prim-skipped= 0 -> La,b = 2 2 : 0.010 sec done= 106572 skipped= 15760 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.4 sec) Total time for SHARK-RIJK ( 6.9 sec) ---------------------------- ! ITERATION 21 ! ---------------------------- Total Energy : -1426.080122860923 Eh Energy Change : 0.000001663179 Eh MAX-DP : 0.000328255504 RMS-DP : 0.000004926833 Orbital gradient : 0.000194829431 Orbital Rotation : 0.000267988350 Actual Damping : 0.0000 Int. Num. El. : 169.99988091 (UP= 84.99994046 DN= 84.99994046) Exchange : -123.43181240 Correlation : -6.89578652 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.394 sec done= 5512343 skipped= 602931 prim-skipped= 0 -> Laux=1 : 0.437 sec done= 3152342 skipped= 359785 prim-skipped= 0 -> Laux=2 : 0.594 sec done= 2697338 skipped= 294800 prim-skipped= 0 -> Laux=3 : 0.176 sec done= 513951 skipped= 52231 prim-skipped= 0 -> Batch 0 = 5.9 sec (trafo= 0.3 sec Fock= 3.2 sec ints= 1.3 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.3 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.114 sec done= 3827000 skipped= 465230 prim-skipped= 0 -> La,b = 1 0 : 0.165 sec done= 4442214 skipped= 529105 prim-skipped= 0 -> La,b = 1 1 : 0.086 sec done= 1339278 skipped= 128027 prim-skipped= 0 -> La,b = 2 0 : 0.048 sec done= 1312880 skipped= 176886 prim-skipped= 0 -> La,b = 2 1 : 0.096 sec done= 755131 skipped= 87638 prim-skipped= 0 -> La,b = 2 2 : 0.020 sec done= 106577 skipped= 15755 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.5 sec) Total time for SHARK-RIJK ( 6.7 sec) ---------------------------- ! ITERATION 22 ! ---------------------------- Total Energy : -1426.080124745665 Eh Energy Change : -0.000001884742 Eh MAX-DP : 0.000204513073 RMS-DP : 0.000001741271 Orbital gradient : 0.000014175671 Orbital Rotation : 0.000049359498 Actual Damping : 0.0000 Int. Num. El. : 169.99988090 (UP= 84.99994045 DN= 84.99994045) Exchange : -123.43156385 Correlation : -6.89577130 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.367 sec done= 5512337 skipped= 602937 prim-skipped= 0 -> Laux=1 : 0.445 sec done= 3152342 skipped= 359785 prim-skipped= 0 -> Laux=2 : 0.575 sec done= 2697338 skipped= 294800 prim-skipped= 0 -> Laux=3 : 0.141 sec done= 513952 skipped= 52230 prim-skipped= 0 -> Batch 0 = 5.6 sec (trafo= 0.3 sec Fock= 3.0 sec ints= 1.2 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.2 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.092 sec done= 3827170 skipped= 465060 prim-skipped= 0 -> La,b = 1 0 : 0.134 sec done= 4442381 skipped= 528938 prim-skipped= 0 -> La,b = 1 1 : 0.061 sec done= 1339332 skipped= 127973 prim-skipped= 0 -> La,b = 2 0 : 0.044 sec done= 1312933 skipped= 176833 prim-skipped= 0 -> La,b = 2 1 : 0.040 sec done= 755159 skipped= 87610 prim-skipped= 0 -> La,b = 2 2 : 0.009 sec done= 106581 skipped= 15751 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.4 sec) Total time for SHARK-RIJK ( 6.3 sec) ---------------------------- ! ITERATION 23 ! ---------------------------- Total Energy : -1426.080124659584 Eh Energy Change : 0.000000086080 Eh MAX-DP : 0.000135005231 RMS-DP : 0.000001242109 Orbital gradient : 0.000036653964 Orbital Rotation : 0.000036801272 Actual Damping : 0.0000 Int. Num. El. : 169.99988089 (UP= 84.99994045 DN= 84.99994045) Exchange : -123.43125459 Correlation : -6.89576055 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.472 sec done= 5512344 skipped= 602930 prim-skipped= 0 -> Laux=1 : 0.557 sec done= 3152342 skipped= 359785 prim-skipped= 0 -> Laux=2 : 0.662 sec done= 2697338 skipped= 294800 prim-skipped= 0 -> Laux=3 : 0.153 sec done= 513952 skipped= 52230 prim-skipped= 0 -> Batch 0 = 6.1 sec (trafo= 0.4 sec Fock= 3.1 sec ints= 1.4 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.2 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.089 sec done= 3827068 skipped= 465162 prim-skipped= 0 -> La,b = 1 0 : 0.130 sec done= 4442277 skipped= 529042 prim-skipped= 0 -> La,b = 1 1 : 0.058 sec done= 1339304 skipped= 128001 prim-skipped= 0 -> La,b = 2 0 : 0.039 sec done= 1312904 skipped= 176862 prim-skipped= 0 -> La,b = 2 1 : 0.039 sec done= 755147 skipped= 87622 prim-skipped= 0 -> La,b = 2 2 : 0.009 sec done= 106578 skipped= 15754 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.4 sec) Total time for SHARK-RIJK ( 6.8 sec) ---------------------------- ! ITERATION 24 ! ---------------------------- Total Energy : -1426.080124763125 Eh Energy Change : -0.000000103540 Eh MAX-DP : 0.000072867830 RMS-DP : 0.000000629219 Orbital gradient : 0.000006469936 Orbital Rotation : 0.000029664737 Actual Damping : 0.0000 Int. Num. El. : 169.99988090 (UP= 84.99994045 DN= 84.99994045) Exchange : -123.43148158 Correlation : -6.89576760 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.420 sec done= 5512344 skipped= 602930 prim-skipped= 0 -> Laux=1 : 0.420 sec done= 3152342 skipped= 359785 prim-skipped= 0 -> Laux=2 : 0.574 sec done= 2697338 skipped= 294800 prim-skipped= 0 -> Laux=3 : 0.160 sec done= 513952 skipped= 52230 prim-skipped= 0 -> Batch 0 = 6.0 sec (trafo= 0.3 sec Fock= 3.2 sec ints= 1.3 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.2 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.089 sec done= 3827057 skipped= 465173 prim-skipped= 0 -> La,b = 1 0 : 0.129 sec done= 4442265 skipped= 529054 prim-skipped= 0 -> La,b = 1 1 : 0.056 sec done= 1339295 skipped= 128010 prim-skipped= 0 -> La,b = 2 0 : 0.061 sec done= 1312902 skipped= 176864 prim-skipped= 0 -> La,b = 2 1 : 0.055 sec done= 755145 skipped= 87624 prim-skipped= 0 -> La,b = 2 2 : 0.009 sec done= 106578 skipped= 15754 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.4 sec) Total time for SHARK-RIJK ( 6.6 sec) ---------------------------- ! ITERATION 25 ! ---------------------------- Total Energy : -1426.080124752322 Eh Energy Change : 0.000000010802 Eh MAX-DP : 0.000055372363 RMS-DP : 0.000000430416 Orbital gradient : 0.000017805798 Orbital Rotation : 0.000026948565 Actual Damping : 0.0000 Int. Num. El. : 169.99988090 (UP= 84.99994045 DN= 84.99994045) Exchange : -123.43149830 Correlation : -6.89576978 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.434 sec done= 5512344 skipped= 602930 prim-skipped= 0 -> Laux=1 : 0.416 sec done= 3152342 skipped= 359785 prim-skipped= 0 -> Laux=2 : 0.532 sec done= 2697338 skipped= 294800 prim-skipped= 0 -> Laux=3 : 0.147 sec done= 513952 skipped= 52230 prim-skipped= 0 -> Batch 0 = 5.9 sec (trafo= 0.3 sec Fock= 3.2 sec ints= 1.2 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.3 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.105 sec done= 3827081 skipped= 465149 prim-skipped= 0 -> La,b = 1 0 : 0.154 sec done= 4442292 skipped= 529027 prim-skipped= 0 -> La,b = 1 1 : 0.071 sec done= 1339306 skipped= 127999 prim-skipped= 0 -> La,b = 2 0 : 0.046 sec done= 1312909 skipped= 176857 prim-skipped= 0 -> La,b = 2 1 : 0.047 sec done= 755151 skipped= 87618 prim-skipped= 0 -> La,b = 2 2 : 0.012 sec done= 106579 skipped= 15753 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.5 sec) Total time for SHARK-RIJK ( 6.7 sec) ---------------------------- ! ITERATION 26 ! ---------------------------- Total Energy : -1426.080124765639 Eh Energy Change : -0.000000013317 Eh MAX-DP : 0.000015283349 RMS-DP : 0.000000214798 Orbital gradient : 0.000003260298 Orbital Rotation : 0.000012738891 Actual Damping : 0.0000 Int. Num. El. : 169.99988090 (UP= 84.99994045 DN= 84.99994045) Exchange : -123.43147620 Correlation : -6.89576822 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.451 sec done= 5512337 skipped= 602937 prim-skipped= 0 -> Laux=1 : 0.457 sec done= 3152342 skipped= 359785 prim-skipped= 0 -> Laux=2 : 0.555 sec done= 2697338 skipped= 294800 prim-skipped= 0 -> Laux=3 : 0.132 sec done= 513952 skipped= 52230 prim-skipped= 0 -> Batch 0 = 5.8 sec (trafo= 0.3 sec Fock= 3.2 sec ints= 1.3 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.3 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.091 sec done= 3827062 skipped= 465168 prim-skipped= 0 -> La,b = 1 0 : 0.134 sec done= 4442271 skipped= 529048 prim-skipped= 0 -> La,b = 1 1 : 0.059 sec done= 1339299 skipped= 128006 prim-skipped= 0 -> La,b = 2 0 : 0.038 sec done= 1312903 skipped= 176863 prim-skipped= 0 -> La,b = 2 1 : 0.039 sec done= 755147 skipped= 87622 prim-skipped= 0 -> La,b = 2 2 : 0.009 sec done= 106578 skipped= 15754 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.4 sec) Total time for SHARK-RIJK ( 6.5 sec) ---------------------------- ! ITERATION 27 ! ---------------------------- Total Energy : -1426.080124764573 Eh Energy Change : 0.000000001065 Eh MAX-DP : 0.000009910268 RMS-DP : 0.000000146121 Orbital gradient : 0.000005382801 Orbital Rotation : 0.000008000000 Actual Damping : 0.0000 Int. Num. El. : 169.99988090 (UP= 84.99994045 DN= 84.99994045) Exchange : -123.43148122 Correlation : -6.89576773 ==>> SHARK/RIJK: NDens=1 NFockMat=1 Thresh = 1.000000e-12 TCut= 1.000000e-14 Lmax=2 LmaxAux=3 Batch 0: i= 0.. 84 -> Laux=0 : 0.432 sec done= 5512344 skipped= 602930 prim-skipped= 0 -> Laux=1 : 0.480 sec done= 3152342 skipped= 359785 prim-skipped= 0 -> Laux=2 : 0.590 sec done= 2697338 skipped= 294800 prim-skipped= 0 -> Laux=3 : 0.156 sec done= 513952 skipped= 52230 prim-skipped= 0 -> Batch 0 = 6.3 sec (trafo= 0.3 sec Fock= 3.2 sec ints= 1.3 sec shell) Solving linear equation system for Coulomb part ... -> Solving linear equations - ok ( 0.2 sec) Done Solving linear equation system ( 0.3 sec) Completing the RI-Coulomb matrix ... -> La,b = 0 0 : 0.093 sec done= 3827071 skipped= 465159 prim-skipped= 0 -> La,b = 1 0 : 0.134 sec done= 4442288 skipped= 529031 prim-skipped= 0 -> La,b = 1 1 : 0.058 sec done= 1339304 skipped= 128001 prim-skipped= 0 -> La,b = 2 0 : 0.038 sec done= 1312908 skipped= 176858 prim-skipped= 0 -> La,b = 2 1 : 0.038 sec done= 755150 skipped= 87619 prim-skipped= 0 -> La,b = 2 2 : 0.009 sec done= 106578 skipped= 15754 prim-skipped= 0 Done Completing the RI-Coulomb matrix ( 0.5 sec) Total time for SHARK-RIJK ( 7.0 sec) ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 28 CYCLES * ***************************************************** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1426.08012477 Eh -38805.61303 eV Components: Nuclear Repulsion : 1849.64945473 Eh 50331.52047 eV Electronic Energy : -3275.72957949 Eh -89137.13350 eV One Electron Energy: -5631.74649026 Eh -153247.61296 eV Two Electron Energy: 2356.01691077 Eh 64110.47946 eV Virial components: Potential Energy : -2837.73116437 Eh -77218.59070 eV Kinetic Energy : 1411.65103960 Eh 38412.97767 eV Virial Ratio : 2.01022142 DFT components: N(Alpha) : 84.999940449486 electrons N(Beta) : 84.999940449486 electrons N(Total) : 169.999880898972 electrons E(X) : -123.431479058509 Eh E(C) : -6.895768108466 Eh E(XC) : -130.327247166975 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.5034e-09 Tolerance : 1.0000e-09 Last MAX-Density change ... 1.0239e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 2.1109e-08 Tolerance : 1.0000e-09 Last Orbital Gradient ... 2.5968e-07 Tolerance : 2.0000e-06 Last Orbital Rotation ... 3.1286e-06 Tolerance : 2.0000e-06 **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.en.tmp) **** **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -89.041305 -2422.9371 1 2.0000 -19.245133 -523.6867 2 2.0000 -19.182848 -521.9918 3 2.0000 -19.176769 -521.8264 4 2.0000 -19.155562 -521.2494 5 2.0000 -19.099384 -519.7207 6 2.0000 -19.095300 -519.6095 7 2.0000 -14.369453 -391.0127 8 2.0000 -14.329027 -389.9127 9 2.0000 -10.405022 -283.1350 10 2.0000 -10.376632 -282.3625 11 2.0000 -10.326513 -280.9987 12 2.0000 -10.286827 -279.9188 13 2.0000 -10.286037 -279.8973 14 2.0000 -10.281475 -279.7732 15 2.0000 -10.266384 -279.3625 16 2.0000 -10.250168 -278.9212 17 2.0000 -10.224465 -278.2218 18 2.0000 -10.223944 -278.2077 19 2.0000 -10.222355 -278.1644 20 2.0000 -10.218366 -278.0559 21 2.0000 -8.108276 -220.6374 22 2.0000 -6.076484 -165.3495 23 2.0000 -6.075096 -165.3118 24 2.0000 -6.074504 -165.2957 25 2.0000 -1.065724 -28.9998 26 2.0000 -1.021836 -27.8056 27 2.0000 -0.983430 -26.7605 28 2.0000 -0.961212 -26.1559 29 2.0000 -0.913900 -24.8685 30 2.0000 -0.905273 -24.6337 31 2.0000 -0.891616 -24.2621 32 2.0000 -0.851263 -23.1640 33 2.0000 -0.771941 -21.0056 34 2.0000 -0.737883 -20.0788 35 2.0000 -0.736339 -20.0368 36 2.0000 -0.715780 -19.4774 37 2.0000 -0.699064 -19.0225 38 2.0000 -0.698265 -19.0008 39 2.0000 -0.672557 -18.3012 40 2.0000 -0.666889 -18.1470 41 2.0000 -0.647968 -17.6321 42 2.0000 -0.598080 -16.2746 43 2.0000 -0.586723 -15.9655 44 2.0000 -0.551013 -14.9938 45 2.0000 -0.548070 -14.9138 46 2.0000 -0.510087 -13.8802 47 2.0000 -0.507015 -13.7966 48 2.0000 -0.484526 -13.1846 49 2.0000 -0.481959 -13.1148 50 2.0000 -0.479001 -13.0343 51 2.0000 -0.466452 -12.6928 52 2.0000 -0.462856 -12.5950 53 2.0000 -0.457444 -12.4477 54 2.0000 -0.455505 -12.3949 55 2.0000 -0.453456 -12.3392 56 2.0000 -0.441782 -12.0215 57 2.0000 -0.426150 -11.5961 58 2.0000 -0.420069 -11.4307 59 2.0000 -0.412668 -11.2293 60 2.0000 -0.408822 -11.1246 61 2.0000 -0.406563 -11.0631 62 2.0000 -0.404543 -11.0082 63 2.0000 -0.402372 -10.9491 64 2.0000 -0.399058 -10.8589 65 2.0000 -0.390710 -10.6318 66 2.0000 -0.387230 -10.5371 67 2.0000 -0.376090 -10.2339 68 2.0000 -0.375034 -10.2052 69 2.0000 -0.367211 -9.9923 70 2.0000 -0.359428 -9.7805 71 2.0000 -0.335772 -9.1368 72 2.0000 -0.332564 -9.0495 73 2.0000 -0.323711 -8.8086 74 2.0000 -0.303497 -8.2586 75 2.0000 -0.277596 -7.5538 76 2.0000 -0.275260 -7.4902 77 2.0000 -0.268209 -7.2983 78 2.0000 -0.264696 -7.2028 79 2.0000 -0.259704 -7.0669 80 2.0000 -0.256774 -6.9872 81 2.0000 -0.238560 -6.4916 82 2.0000 -0.232813 -6.3352 83 2.0000 -0.226976 -6.1763 84 2.0000 -0.217655 -5.9227 85 0.0000 -0.155779 -4.2390 86 0.0000 -0.084753 -2.3062 87 0.0000 -0.082831 -2.2539 88 0.0000 -0.074177 -2.0185 89 0.0000 -0.016261 -0.4425 90 0.0000 -0.013577 -0.3694 91 0.0000 0.002720 0.0740 92 0.0000 0.014177 0.3858 93 0.0000 0.029046 0.7904 94 0.0000 0.032925 0.8959 95 0.0000 0.044340 1.2066 96 0.0000 0.054092 1.4719 97 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0.038572 36H 1px 0.013239 -0.062175 36H 1py 0.005575 -0.034772 37H 1s -0.008659 0.051225 37H 2s -0.011512 0.031082 37H 1pz -0.012652 0.068712 37H 1px 0.000797 -0.025302 37H 1py -0.010738 0.059626 38H 1s 0.034812 0.004816 38H 2s -0.002336 0.025603 38H 1pz -0.052350 -0.012016 38H 1px 0.009403 0.000877 38H 1py -0.062749 -0.013238 39H 1s -0.008079 -0.006059 39H 2s -0.065639 -0.014158 39H 1pz -0.004754 0.002683 39H 1px -0.036151 -0.006384 39H 1py 0.033655 0.001633 40H 1s 0.141716 0.017326 40H 2s 0.068478 0.009653 40H 1pz -0.040315 -0.002968 40H 1px 0.159748 0.017840 40H 1py 0.041373 0.003458 ------- DENSITY ------- 0 1 2 3 4 5 0 2.087746 -0.198406 -0.149973 0.001083 0.008316 0.003843 1 -0.198406 0.633225 0.189811 -0.001937 -0.020217 -0.006672 2 -0.149973 0.189811 0.104300 0.005218 -0.033849 0.001791 3 0.001083 -0.001937 0.005218 0.313791 -0.002958 -0.000676 4 0.008316 -0.020217 -0.033849 -0.002958 0.408690 0.009362 5 0.003843 -0.006672 0.001791 -0.000676 0.009362 0.399159 6 -0.002671 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0.000002 -0.000002 121 -0.000001 0.000005 122 0.000003 -0.000003 123 0.000000 0.000002 124 0.000005 -0.000008 125 -0.000000 0.000000 126 -0.000000 0.000000 127 0.000000 0.000000 128 0.000000 0.000000 129 -0.000000 -0.000000 130 0.000002 0.000001 131 0.000001 0.000001 132 -0.000004 -0.000020 133 -0.000003 -0.000002 134 0.000002 0.000001 135 0.000001 0.000001 136 -0.000001 -0.000008 137 -0.000001 0.000002 138 -0.000001 -0.000002 139 -0.000000 0.000000 140 0.000000 -0.000000 141 -0.000000 -0.000000 142 0.000000 0.000000 143 -0.000000 0.000000 144 -0.000000 0.000001 145 -0.000001 -0.000001 146 0.000000 -0.000003 147 -0.000001 -0.000000 148 0.000001 0.000002 149 0.000002 -0.000002 150 -0.000003 -0.000000 151 0.000001 0.000001 152 0.000003 -0.000005 153 0.000000 -0.000000 154 -0.000000 0.000000 155 0.000000 0.000000 156 -0.000000 -0.000000 157 -0.000000 -0.000000 158 -0.000058 0.000155 159 0.000179 -0.000318 160 0.000107 0.000124 161 0.000025 -0.000583 162 0.000198 0.000093 163 -0.000165 0.000102 164 0.000044 -0.000389 165 0.000152 -0.000128 166 -0.000108 -0.000882 167 0.000001 -0.000004 168 0.000002 -0.000008 169 0.000006 0.000012 170 0.000004 -0.000008 171 -0.000004 -0.000016 172 0.000140 -0.000158 173 -0.000257 0.000419 174 -0.000655 0.000381 175 -0.000202 -0.000408 176 -0.000023 0.000416 177 0.000217 -0.000177 178 -0.000166 -0.000171 179 0.000081 0.000397 180 0.000288 -0.001183 181 -0.000013 0.000030 182 0.000005 -0.000012 183 0.000023 -0.000020 184 -0.000011 0.000011 185 0.000032 -0.000024 186 -0.000461 -0.000163 187 0.001143 -0.000163 188 0.001342 -0.000434 189 -0.000470 -0.000168 190 -0.000683 0.000532 191 -0.000480 -0.000344 192 -0.000194 -0.000096 193 -0.000642 0.000366 194 -0.000197 -0.001252 195 0.000002 0.000038 196 -0.000002 -0.000054 197 -0.000012 0.000022 198 0.000026 -0.000146 199 -0.000047 0.000086 200 0.000039 -0.000042 201 -0.000092 0.000090 202 -0.000037 0.000554 203 0.000028 -0.000086 204 -0.000019 0.000003 205 0.000069 -0.000100 206 0.000016 0.000052 207 -0.000028 -0.000074 208 -0.000002 -0.000413 209 -0.000004 -0.000001 210 0.000004 -0.000014 211 -0.000001 0.000021 212 0.000002 -0.000004 213 -0.000006 0.000006 214 0.000007 0.000009 215 0.000025 0.000026 216 0.000035 0.000000 217 -0.000099 0.000397 218 0.000023 0.000062 219 -0.000038 -0.000207 220 -0.000078 0.000309 221 0.000021 0.000050 222 -0.000040 -0.000148 223 0.000001 -0.000003 224 -0.000002 0.000006 225 -0.000000 0.000003 226 0.000001 0.000002 227 0.000002 -0.000005 228 0.000145 -0.000061 229 -0.000087 -0.000170 230 -0.000167 -0.000651 231 -0.000228 -0.000222 232 -0.000186 0.000117 233 -0.000080 -0.000343 234 -0.000134 -0.000178 235 -0.000048 0.000302 236 -0.000020 -0.000304 237 -0.000005 -0.000006 238 0.000014 0.000014 239 -0.000007 -0.000003 240 0.000018 0.000007 241 -0.000000 0.000007 242 0.000001 -0.000007 243 0.000016 -0.000000 244 0.000024 0.000105 245 0.000042 0.000073 246 -0.000004 0.000008 247 -0.000006 0.000038 248 0.000029 0.000047 249 -0.000010 -0.000030 250 -0.000010 0.000011 251 -0.000000 0.000001 252 -0.000000 0.000001 253 -0.000002 -0.000000 254 0.000001 -0.000001 255 0.000000 0.000001 256 0.000214 0.000397 257 -0.001526 0.000158 258 -0.001846 -0.000127 259 0.002485 0.000479 260 -0.000437 0.001241 261 0.000860 -0.003239 262 0.001885 0.000279 263 -0.000186 0.001084 264 0.000696 -0.002688 265 0.000099 0.000072 266 -0.000230 -0.000109 267 -0.000112 0.000115 268 0.000064 0.000120 269 0.000108 -0.000053 270 -0.000005 0.000001 271 0.000003 -0.000011 272 0.000000 -0.000016 273 -0.000007 -0.000002 274 0.000001 0.000016 275 0.000006 0.000005 276 0.000002 0.000005 277 -0.000005 0.000016 278 -0.000004 0.000032 279 0.000000 0.000000 280 -0.000002 -0.000002 281 0.000000 0.000001 282 -0.000000 -0.000002 283 -0.000000 0.000000 284 -0.014694 -0.003803 285 0.019620 0.004966 286 0.004420 0.001039 287 -0.000075 0.000764 288 -0.011155 -0.006627 289 -0.006425 0.010340 290 0.000531 0.000334 291 -0.004463 -0.002448 292 -0.002487 0.003713 293 -0.000242 0.000017 294 0.000022 -0.000138 295 -0.000142 0.000442 296 0.000421 0.000017 297 0.000167 0.000336 298 -0.000004 -0.000006 299 -0.000020 0.000023 300 -0.000000 -0.000001 301 -0.000001 -0.000000 302 -0.000001 0.000001 303 0.000009 -0.000004 304 0.000004 -0.000010 305 0.000001 0.000001 306 -0.000000 -0.000000 307 -0.000001 0.000001 308 0.000015 -0.000020 309 0.000010 -0.000101 310 -0.000001 0.000001 311 -0.000001 0.000000 312 -0.000001 0.000003 313 -0.000006 0.000002 314 -0.000069 -0.000136 315 0.000001 0.000009 316 0.000000 0.000003 317 -0.000003 -0.000004 318 0.000002 0.000024 319 -0.000003 0.000030 320 -0.000001 0.000001 321 0.000001 0.000001 322 0.000001 0.000002 323 0.000035 0.000021 324 -0.000283 -0.000223 325 0.000009 0.000005 326 -0.000003 -0.000002 327 -0.000002 -0.000000 328 -0.000008 -0.000016 329 -0.000002 -0.000018 330 -0.000001 -0.000001 331 0.000001 0.000001 332 0.000002 0.000001 333 -0.000016 -0.000008 334 -0.000023 -0.000011 335 -0.000002 -0.000001 336 0.000001 0.000001 337 -0.000000 0.000000 338 -0.000002 -0.000000 339 0.000001 0.000022 340 0.000000 -0.000001 341 -0.000000 -0.000000 342 -0.000000 -0.000000 343 0.000003 0.000000 344 0.000003 -0.000001 345 -0.000000 -0.000000 346 -0.000000 0.000000 347 0.000000 0.000000 348 -0.000002 -0.000001 349 0.000001 0.000002 350 -0.000000 0.000000 351 0.000000 -0.000000 352 0.000000 0.000000 353 0.000000 0.000001 354 -0.000000 0.000001 355 0.000000 0.000000 356 -0.000000 -0.000000 357 -0.000000 -0.000000 358 0.000001 -0.000000 359 -0.000002 0.000005 360 0.000000 0.000000 361 -0.000000 -0.000000 362 0.000000 0.000000 363 0.000000 -0.000000 364 -0.000001 0.000000 365 -0.000000 -0.000000 366 0.000000 -0.000000 367 -0.000000 -0.000000 368 -0.000010 -0.000007 369 -0.000001 -0.000018 370 0.000000 0.000000 371 -0.000000 0.000000 372 -0.000000 -0.000001 373 0.000011 0.000006 374 0.000009 -0.000008 375 -0.000000 -0.000001 376 -0.000000 0.000001 377 -0.000001 0.000000 378 0.000003 0.000008 379 0.000004 0.000038 380 -0.000000 0.000001 381 0.000000 -0.000001 382 -0.000000 -0.000000 383 0.000588 0.008976 384 -0.001382 0.003738 385 -0.000224 -0.000327 386 -0.000345 -0.000279 387 -0.000448 -0.000287 388 0.005329 -0.007994 389 0.000793 -0.003989 390 -0.000273 0.000139 391 -0.000669 0.000103 392 0.000302 -0.000052 393 0.017203 0.004892 394 0.005723 0.001746 395 0.000004 0.000039 396 0.001109 0.000196 397 0.000196 0.000418 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.058313 1 C : -0.087640 2 N : -0.207325 3 C : 0.036430 4 C : 0.018799 5 S : 0.834999 6 O : -0.490089 7 O : -0.518447 8 N : -0.444714 9 C : 0.039157 10 C : 0.057212 11 C : 0.022440 12 C : -0.022328 13 C : 0.265799 14 C : 0.367439 15 O : -0.313078 16 O : -0.289317 17 O : -0.307309 18 O : -0.375614 19 C : 0.095442 20 C : 0.140340 21 H : 0.073584 22 H : 0.134954 23 H : 0.051662 24 H : 0.058379 25 H : 0.009310 26 H : 0.078119 27 H : 0.049742 28 H : 0.039363 29 H : 0.084942 30 H : 0.047455 31 H : 0.038168 32 H : 0.032997 33 H : 0.074770 34 H : 0.047643 35 H : 0.070579 36 H : 0.078646 37 H : 0.103210 38 H : 0.046111 39 H : 0.055561 40 H : 0.060922 Sum of atomic charges: 0.0000000 ------------------------ MULLIKEN ORBITAL CHARGES ------------------------ The uncorrected charge=density diagonal is given in parenthesis) 0: 0C 1s 1.986384 ( 2.087746) 1: 0C 2s 0.969473 ( 0.633225) 2: 0C 3s 0.254551 ( 0.104300) 3: 0C 1pz 0.499887 ( 0.313791) 4: 0C 1px 0.712515 ( 0.408690) 5: 0C 1py 0.690964 ( 0.399159) 6: 0C 2pz 0.374793 ( 0.145374) 7: 0C 2px 0.284425 ( 0.124769) 8: 0C 2py 0.233361 ( 0.072447) 9: 0C 1dz2 0.003457 ( 0.000466) 10: 0C 1dxz 0.005873 ( 0.000857) 11: 0C 1dyz 0.006638 ( 0.001004) 12: 0C 1dx2y2 0.015824 ( 0.001987) 13: 0C 1dxy 0.020169 ( 0.002546) 14: 1C 1s 1.986448 ( 2.087633) 15: 1C 2s 0.957525 ( 0.615674) 16: 1C 3s 0.246193 ( 0.198131) 17: 1C 1pz 0.650435 ( 0.413988) 18: 1C 1px 0.630202 ( 0.357870) 19: 1C 1py 0.693726 ( 0.392489) 20: 1C 2pz 0.502060 ( 0.222970) 21: 1C 2px 0.188614 ( 0.109326) 22: 1C 2py 0.209705 ( 0.066672) 23: 1C 1dz2 0.002776 ( 0.000418) 24: 1C 1dxz 0.002215 ( 0.000294) 25: 1C 1dyz 0.001428 ( 0.000294) 26: 1C 1dx2y2 0.007812 ( 0.000898) 27: 1C 1dxy 0.008501 ( 0.001143) 28: 2N 1s 1.986891 ( 2.108586) 29: 2N 2s 1.024501 ( 0.673056) 30: 2N 3s 0.470890 ( 0.260954) 31: 2N 1pz 0.715034 ( 0.432303) 32: 2N 1px 0.979940 ( 0.662314) 33: 2N 1py 0.720003 ( 0.439919) 34: 2N 2pz 0.334227 ( 0.090221) 35: 2N 2px 0.608729 ( 0.320227) 36: 2N 2py 0.343683 ( 0.128818) 37: 2N 1dz2 0.004298 ( 0.000674) 38: 2N 1dxz 0.006849 ( 0.001053) 39: 2N 1dyz 0.003354 ( 0.000466) 40: 2N 1dx2y2 0.005807 ( 0.001143) 41: 2N 1dxy 0.003119 ( 0.000814) 42: 3C 1s 1.984904 ( 2.079113) 43: 3C 2s 0.921059 ( 0.543488) 44: 3C 3s 0.150771 ( 0.051385) 45: 3C 1pz 0.658597 ( 0.367968) 46: 3C 1px 0.685758 ( 0.387165) 47: 3C 1py 0.709333 ( 0.401904) 48: 3C 2pz 0.238269 ( 0.065552) 49: 3C 2px 0.262338 ( 0.056117) 50: 3C 2py 0.311432 ( 0.082614) 51: 3C 1dz2 0.009049 ( 0.001223) 52: 3C 1dxz 0.008226 ( 0.001106) 53: 3C 1dyz 0.010182 ( 0.001224) 54: 3C 1dx2y2 0.009864 ( 0.001135) 55: 3C 1dxy 0.003787 ( 0.000467) 56: 4C 1s 1.984856 ( 2.078751) 57: 4C 2s 0.922725 ( 0.541009) 58: 4C 3s 0.119685 ( 0.139190) 59: 4C 1pz 0.701003 ( 0.391400) 60: 4C 1px 0.679946 ( 0.381178) 61: 4C 1py 0.700462 ( 0.393792) 62: 4C 2pz 0.319928 ( 0.078223) 63: 4C 2px 0.255503 ( 0.078730) 64: 4C 2py 0.272451 ( 0.072285) 65: 4C 1dz2 0.005271 ( 0.000559) 66: 4C 1dxz 0.004381 ( 0.000481) 67: 4C 1dyz 0.004063 ( 0.000417) 68: 4C 1dx2y2 0.004505 ( 0.000460) 69: 4C 1dxy 0.006423 ( 0.000681) 70: 5S 1s 1.999344 ( 2.178110) 71: 5S 2s 1.983243 ( 2.618787) 72: 5S 3s 1.339393 ( 1.355668) 73: 5S 4s 0.199669 ( 0.116781) 74: 5S 1pz 1.974211 ( 2.021250) 75: 5S 1px 1.974054 ( 2.021289) 76: 5S 1py 1.973958 ( 2.020673) 77: 5S 2pz 0.547281 ( 0.312169) 78: 5S 2px 0.558863 ( 0.310835) 79: 5S 2py 0.549121 ( 0.310453) 80: 5S 3pz 0.537276 ( 0.311587) 81: 5S 3px 0.570147 ( 0.342045) 82: 5S 3py 0.566909 ( 0.341537) 83: 5S 1dz2 0.088133 ( 0.028006) 84: 5S 1dxz 0.073793 ( 0.023526) 85: 5S 1dyz 0.086131 ( 0.027197) 86: 5S 1dx2y2 0.049729 ( 0.014643) 87: 5S 1dxy 0.093745 ( 0.029872) 88: 6O 1s 1.990093 ( 2.148535) 89: 6O 2s 1.138186 ( 0.783635) 90: 6O 3s 0.817524 ( 0.513962) 91: 6O 1pz 0.962777 ( 0.682742) 92: 6O 1px 1.036803 ( 0.742039) 93: 6O 1py 0.659895 ( 0.444021) 94: 6O 2pz 0.674376 ( 0.363096) 95: 6O 2px 0.727670 ( 0.399672) 96: 6O 2py 0.474796 ( 0.207623) 97: 6O 1dz2 0.000920 ( 0.000331) 98: 6O 1dxz 0.000351 ( 0.000128) 99: 6O 1dyz 0.002837 ( 0.000792) 100: 6O 1dx2y2 0.002608 ( 0.000706) 101: 6O 1dxy 0.001253 ( 0.000527) 102: 7O 1s 1.990042 ( 2.147624) 103: 7O 2s 1.132155 ( 0.776132) 104: 7O 3s 0.822498 ( 0.514916) 105: 7O 1pz 0.664358 ( 0.446885) 106: 7O 1px 1.002386 ( 0.711818) 107: 7O 1py 0.998832 ( 0.710684) 108: 7O 2pz 0.461347 ( 0.204141) 109: 7O 2px 0.721080 ( 0.398097) 110: 7O 2py 0.717940 ( 0.389913) 111: 7O 1dz2 0.003778 ( 0.001004) 112: 7O 1dxz 0.002000 ( 0.000688) 113: 7O 1dyz 0.001628 ( 0.000599) 114: 7O 1dx2y2 0.000175 ( 0.000070) 115: 7O 1dxy 0.000229 ( 0.000075) 116: 8N 1s 1.987311 ( 2.113768) 117: 8N 2s 1.038395 ( 0.693562) 118: 8N 3s 0.574102 ( 0.446484) 119: 8N 1pz 0.849533 ( 0.555981) 120: 8N 1px 0.759550 ( 0.480755) 121: 8N 1py 0.785049 ( 0.501033) 122: 8N 2pz 0.529454 ( 0.280618) 123: 8N 2px 0.437428 ( 0.213211) 124: 8N 2py 0.454836 ( 0.210725) 125: 8N 1dz2 0.005251 ( 0.001114) 126: 8N 1dxz 0.005823 ( 0.001118) 127: 8N 1dyz 0.005931 ( 0.001259) 128: 8N 1dx2y2 0.004091 ( 0.000697) 129: 8N 1dxy 0.007958 ( 0.001242) 130: 9C 1s 1.984877 ( 2.079602) 131: 9C 2s 0.919856 ( 0.543934) 132: 9C 3s 0.158157 ( 0.073536) 133: 9C 1pz 0.700035 ( 0.397498) 134: 9C 1px 0.684143 ( 0.383166) 135: 9C 1py 0.677285 ( 0.381532) 136: 9C 2pz 0.273382 ( 0.088359) 137: 9C 2px 0.275457 ( 0.072316) 138: 9C 2py 0.249607 ( 0.067546) 139: 9C 1dz2 0.008353 ( 0.000874) 140: 9C 1dxz 0.005760 ( 0.000749) 141: 9C 1dyz 0.009099 ( 0.001178) 142: 9C 1dx2y2 0.007223 ( 0.000789) 143: 9C 1dxy 0.007610 ( 0.000946) 144: 10C 1s 1.984860 ( 2.079131) 145: 10C 2s 0.917983 ( 0.540808) 146: 10C 3s 0.151949 ( 0.059775) 147: 10C 1pz 0.703314 ( 0.398307) 148: 10C 1px 0.647926 ( 0.359190) 149: 10C 1py 0.710223 ( 0.404838) 150: 10C 2pz 0.280519 ( 0.072874) 151: 10C 2px 0.225306 ( 0.058136) 152: 10C 2py 0.282852 ( 0.098985) 153: 10C 1dz2 0.009666 ( 0.001046) 154: 10C 1dxz 0.008027 ( 0.001023) 155: 10C 1dyz 0.004613 ( 0.000648) 156: 10C 1dx2y2 0.006568 ( 0.000627) 157: 10C 1dxy 0.008984 ( 0.001165) 158: 11C 1s 1.986856 ( 2.086583) 159: 11C 2s 0.959696 ( 0.639611) 160: 11C 3s 0.311540 ( 0.139938) 161: 11C 1pz 0.565034 ( 0.364871) 162: 11C 1px 0.575424 ( 0.369409) 163: 11C 1py 0.632180 ( 0.345185) 164: 11C 2pz 0.382936 ( 0.138574) 165: 11C 2px 0.395645 ( 0.147495) 166: 11C 2py 0.143692 ( 0.201426) 167: 11C 1dz2 0.001971 ( 0.000236) 168: 11C 1dxz 0.000194 ( 0.000047) 169: 11C 1dyz 0.004866 ( 0.000698) 170: 11C 1dx2y2 0.005973 ( 0.000742) 171: 11C 1dxy 0.011551 ( 0.001768) 172: 12C 1s 1.986681 ( 2.085172) 173: 12C 2s 0.952323 ( 0.627421) 174: 12C 3s 0.308344 ( 0.116465) 175: 12C 1pz 0.514200 ( 0.323551) 176: 12C 1px 0.678310 ( 0.447208) 177: 12C 1py 0.649316 ( 0.347750) 178: 12C 2pz 0.371123 ( 0.136158) 179: 12C 2px 0.463654 ( 0.200764) 180: 12C 2py 0.082653 ( 0.220639) 181: 12C 1dz2 0.001923 ( 0.000219) 182: 12C 1dxz 0.000063 ( 0.000029) 183: 12C 1dyz 0.003600 ( 0.000464) 184: 12C 1dx2y2 0.006091 ( 0.000750) 185: 12C 1dxy 0.004048 ( 0.000553) 186: 13C 1s 1.986697 ( 2.088179) 187: 13C 2s 0.975478 ( 0.680836) 188: 13C 3s 0.247894 ( 0.143700) 189: 13C 1pz 0.494705 ( 0.311368) 190: 13C 1px 0.612224 ( 0.363712) 191: 13C 1py 0.633609 ( 0.361565) 192: 13C 2pz 0.354699 ( 0.129075) 193: 13C 2px 0.134092 ( 0.041434) 194: 13C 2py 0.221595 ( 0.138160) 195: 13C 1dz2 0.004632 ( 0.000645) 196: 13C 1dxz 0.008532 ( 0.001386) 197: 13C 1dyz 0.005324 ( 0.000860) 198: 13C 1dx2y2 0.026901 ( 0.003661) 199: 13C 1dxy 0.027820 ( 0.004132) 200: 14C 1s 1.986657 ( 2.089690) 201: 14C 2s 0.979147 ( 0.686077) 202: 14C 3s 0.257353 ( 0.201554) 203: 14C 1pz 0.480900 ( 0.300312) 204: 14C 1px 0.625074 ( 0.383795) 205: 14C 1py 0.633260 ( 0.365482) 206: 14C 2pz 0.322587 ( 0.104062) 207: 14C 2px 0.131723 ( 0.049157) 208: 14C 2py 0.143865 ( 0.074261) 209: 14C 1dz2 0.005346 ( 0.000818) 210: 14C 1dxz 0.010305 ( 0.001792) 211: 14C 1dyz 0.008245 ( 0.001342) 212: 14C 1dx2y2 0.024068 ( 0.003406) 213: 14C 1dxy 0.024032 ( 0.003756) 214: 15O 1s 1.989938 ( 2.148447) 215: 15O 2s 1.148209 ( 0.798735) 216: 15O 3s 0.793226 ( 0.479260) 217: 15O 1pz 0.837662 ( 0.596476) 218: 15O 1px 0.770986 ( 0.517957) 219: 15O 1py 1.045927 ( 0.761170) 220: 15O 2pz 0.587345 ( 0.300783) 221: 15O 2px 0.462695 ( 0.188765) 222: 15O 2py 0.667761 ( 0.375829) 223: 15O 1dz2 0.001260 ( 0.000259) 224: 15O 1dxz 0.002385 ( 0.000728) 225: 15O 1dyz 0.000137 ( 0.000039) 226: 15O 1dx2y2 0.003702 ( 0.000698) 227: 15O 1dxy 0.001843 ( 0.000652) 228: 16O 1s 1.989893 ( 2.147651) 229: 16O 2s 1.148841 ( 0.799543) 230: 16O 3s 0.776778 ( 0.451604) 231: 16O 1pz 0.772099 ( 0.548336) 232: 16O 1px 0.844527 ( 0.580771) 233: 16O 1py 1.031895 ( 0.741741) 234: 16O 2pz 0.547211 ( 0.263348) 235: 16O 2px 0.526047 ( 0.229657) 236: 16O 2py 0.643803 ( 0.331114) 237: 16O 1dz2 0.001119 ( 0.000195) 238: 16O 1dxz 0.001661 ( 0.000509) 239: 16O 1dyz 0.000542 ( 0.000158) 240: 16O 1dx2y2 0.001967 ( 0.000543) 241: 16O 1dxy 0.002934 ( 0.000593) 242: 17O 1s 1.989019 ( 2.141902) 243: 17O 2s 1.133489 ( 0.793382) 244: 17O 3s 0.720736 ( 0.406703) 245: 17O 1pz 1.074884 ( 0.782418) 246: 17O 1px 0.827114 ( 0.562461) 247: 17O 1py 0.854414 ( 0.587307) 248: 17O 2pz 0.679122 ( 0.375274) 249: 17O 2px 0.458274 ( 0.173635) 250: 17O 2py 0.556603 ( 0.264380) 251: 17O 1dz2 0.001939 ( 0.000430) 252: 17O 1dxz 0.001439 ( 0.000258) 253: 17O 1dyz 0.001813 ( 0.000798) 254: 17O 1dx2y2 0.003614 ( 0.000858) 255: 17O 1dxy 0.004848 ( 0.001016) 256: 18O 1s 1.988927 ( 2.138339) 257: 18O 2s 1.107390 ( 0.761245) 258: 18O 3s 0.734845 ( 0.435185) 259: 18O 1pz 0.861974 ( 0.587788) 260: 18O 1px 0.876746 ( 0.605042) 261: 18O 1py 1.057627 ( 0.759932) 262: 18O 2pz 0.553698 ( 0.248635) 263: 18O 2px 0.529377 ( 0.252243) 264: 18O 2py 0.652318 ( 0.357827) 265: 18O 1dz2 0.004792 ( 0.000923) 266: 18O 1dxz 0.002005 ( 0.000660) 267: 18O 1dyz 0.001603 ( 0.000582) 268: 18O 1dx2y2 0.001702 ( 0.000406) 269: 18O 1dxy 0.002610 ( 0.000486) 270: 19C 1s 1.985190 ( 2.080484) 271: 19C 2s 0.928823 ( 0.558614) 272: 19C 3s 0.197424 ( 0.067749) 273: 19C 1pz 0.737410 ( 0.425722) 274: 19C 1px 0.524204 ( 0.286268) 275: 19C 1py 0.735179 ( 0.424919) 276: 19C 2pz 0.311003 ( 0.072919) 277: 19C 2px 0.140743 ( 0.033511) 278: 19C 2py 0.303058 ( 0.073285) 279: 19C 1dz2 0.006027 ( 0.000860) 280: 19C 1dxz 0.009468 ( 0.001198) 281: 19C 1dyz 0.006453 ( 0.000675) 282: 19C 1dx2y2 0.011246 ( 0.001661) 283: 19C 1dxy 0.008328 ( 0.001064) 284: 20C 1s 1.985243 ( 2.080424) 285: 20C 2s 0.929052 ( 0.558967) 286: 20C 3s 0.171420 ( 0.042801) 287: 20C 1pz 0.539344 ( 0.296875) 288: 20C 1px 0.717930 ( 0.412010) 289: 20C 1py 0.728040 ( 0.418729) 290: 20C 2pz 0.159735 ( 0.037030) 291: 20C 2px 0.286985 ( 0.064238) 292: 20C 2py 0.298654 ( 0.067345) 293: 20C 1dz2 0.013273 ( 0.001918) 294: 20C 1dxz 0.007662 ( 0.001114) 295: 20C 1dyz 0.012021 ( 0.001485) 296: 20C 1dx2y2 0.005875 ( 0.000652) 297: 20C 1dxy 0.004426 ( 0.000512) 298: 21H 1s 0.708160 ( 0.356152) 299: 21H 2s 0.196471 ( 0.054330) 300: 21H 1pz 0.005082 ( 0.000391) 301: 21H 1px 0.002259 ( 0.000146) 302: 21H 1py 0.014445 ( 0.001254) 303: 22H 1s 0.701167 ( 0.373424) 304: 22H 2s 0.123050 ( 0.050707) 305: 22H 1pz 0.017891 ( 0.001847) 306: 22H 1px 0.013475 ( 0.001214) 307: 22H 1py 0.009463 ( 0.000904) 308: 23H 1s 0.730988 ( 0.372771) 309: 23H 2s 0.197690 ( 0.063875) 310: 23H 1pz 0.003578 ( 0.000251) 311: 23H 1px 0.005092 ( 0.000391) 312: 23H 1py 0.010990 ( 0.000892) 313: 24H 1s 0.728611 ( 0.369909) 314: 24H 2s 0.191816 ( 0.055371) 315: 24H 1pz 0.009461 ( 0.000783) 316: 24H 1px 0.004187 ( 0.000332) 317: 24H 1py 0.007546 ( 0.000575) 318: 25H 1s 0.741094 ( 0.379980) 319: 25H 2s 0.229329 ( 0.099618) 320: 25H 1pz 0.003426 ( 0.000246) 321: 25H 1px 0.012651 ( 0.001059) 322: 25H 1py 0.004190 ( 0.000313) 323: 26H 1s 0.713064 ( 0.359182) 324: 26H 2s 0.186840 ( 0.063211) 325: 26H 1pz 0.012627 ( 0.001081) 326: 26H 1px 0.004719 ( 0.000345) 327: 26H 1py 0.004631 ( 0.000361) 328: 27H 1s 0.722075 ( 0.364162) 329: 27H 2s 0.206969 ( 0.066136) 330: 27H 1pz 0.006329 ( 0.000512) 331: 27H 1px 0.003777 ( 0.000262) 332: 27H 1py 0.011108 ( 0.000913) 333: 28H 1s 0.723907 ( 0.365258) 334: 28H 2s 0.215645 ( 0.071192) 335: 28H 1pz 0.006391 ( 0.000515) 336: 28H 1px 0.008327 ( 0.000674) 337: 28H 1py 0.006367 ( 0.000494) 338: 29H 1s 0.703239 ( 0.351789) 339: 29H 2s 0.188152 ( 0.081582) 340: 29H 1pz 0.013225 ( 0.001129) 341: 29H 1px 0.004143 ( 0.000306) 342: 29H 1py 0.006299 ( 0.000506) 343: 30H 1s 0.728235 ( 0.369469) 344: 30H 2s 0.203059 ( 0.065446) 345: 30H 1pz 0.004265 ( 0.000312) 346: 30H 1px 0.012730 ( 0.001078) 347: 30H 1py 0.004256 ( 0.000353) 348: 31H 1s 0.731842 ( 0.371516) 349: 31H 2s 0.210126 ( 0.071013) 350: 31H 1pz 0.003480 ( 0.000228) 351: 31H 1px 0.005713 ( 0.000455) 352: 31H 1py 0.010672 ( 0.000892) 353: 32H 1s 0.734079 ( 0.374365) 354: 32H 2s 0.211818 ( 0.078533) 355: 32H 1pz 0.005804 ( 0.000452) 356: 32H 1px 0.010884 ( 0.000923) 357: 32H 1py 0.004418 ( 0.000350) 358: 33H 1s 0.705609 ( 0.353271) 359: 33H 2s 0.195718 ( 0.085442) 360: 33H 1pz 0.004112 ( 0.000304) 361: 33H 1px 0.005752 ( 0.000485) 362: 33H 1py 0.014038 ( 0.001219) 363: 34H 1s 0.728308 ( 0.369831) 364: 34H 2s 0.204109 ( 0.068743) 365: 34H 1pz 0.012953 ( 0.001092) 366: 34H 1px 0.003171 ( 0.000235) 367: 34H 1py 0.003816 ( 0.000268) 368: 35H 1s 0.724632 ( 0.367743) 369: 35H 2s 0.184174 ( 0.058806) 370: 35H 1pz 0.011197 ( 0.000933) 371: 35H 1px 0.004526 ( 0.000333) 372: 35H 1py 0.004892 ( 0.000384) 373: 36H 1s 0.719421 ( 0.362896) 374: 36H 2s 0.181324 ( 0.049622) 375: 36H 1pz 0.006182 ( 0.000506) 376: 36H 1px 0.004905 ( 0.000376) 377: 36H 1py 0.009522 ( 0.000784) 378: 37H 1s 0.715657 ( 0.361553) 379: 37H 2s 0.159780 ( 0.069718) 380: 37H 1pz 0.008450 ( 0.000716) 381: 37H 1px 0.002308 ( 0.000152) 382: 37H 1py 0.010595 ( 0.000902) 383: 38H 1s 0.729379 ( 0.370806) 384: 38H 2s 0.203645 ( 0.077479) 385: 38H 1pz 0.005701 ( 0.000447) 386: 38H 1px 0.004289 ( 0.000337) 387: 38H 1py 0.010874 ( 0.000913) 388: 39H 1s 0.726503 ( 0.369019) 389: 39H 2s 0.197507 ( 0.074394) 390: 39H 1pz 0.003970 ( 0.000282) 391: 39H 1px 0.006878 ( 0.000568) 392: 39H 1py 0.009582 ( 0.000798) 393: 40H 1s 0.724401 ( 0.366532) 394: 40H 2s 0.194280 ( 0.059007) 395: 40H 1pz 0.002078 ( 0.000125) 396: 40H 1px 0.013234 ( 0.001109) 397: 40H 1py 0.005086 ( 0.000418) Sum of orbital charges : 170.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.210408 s : 3.210408 pz : 0.874680 p : 2.795944 px : 0.996940 py : 0.924325 dz2 : 0.003457 d : 0.051961 dxz : 0.005873 dyz : 0.006638 dx2y2 : 0.015824 dxy : 0.020169 1 C s : 3.190166 s : 3.190166 pz : 1.152494 p : 2.874742 px : 0.818816 py : 0.903431 dz2 : 0.002776 d : 0.022732 dxz : 0.002215 dyz : 0.001428 dx2y2 : 0.007812 dxy : 0.008501 2 N s : 3.482282 s : 3.482282 pz : 1.049261 p : 3.701615 px : 1.588668 py : 1.063686 dz2 : 0.004298 d : 0.023428 dxz : 0.006849 dyz : 0.003354 dx2y2 : 0.005807 dxy : 0.003119 3 C s : 3.056734 s : 3.056734 pz : 0.896867 p : 2.865727 px : 0.948096 py : 1.020764 dz2 : 0.009049 d : 0.041109 dxz : 0.008226 dyz : 0.010182 dx2y2 : 0.009864 dxy : 0.003787 4 C s : 3.027267 s : 3.027267 pz : 1.020932 p : 2.929293 px : 0.935449 py : 0.972913 dz2 : 0.005271 d : 0.024642 dxz : 0.004381 dyz : 0.004063 dx2y2 : 0.004505 dxy : 0.006423 5 S s : 5.521649 s : 5.521649 pz : 3.058768 p : 9.251820 px : 3.103064 py : 3.089988 dz2 : 0.088133 d : 0.391532 dxz : 0.073793 dyz : 0.086131 dx2y2 : 0.049729 dxy : 0.093745 6 O s : 3.945803 s : 3.945803 pz : 1.637152 p : 4.536317 px : 1.764473 py : 1.134692 dz2 : 0.000920 d : 0.007969 dxz : 0.000351 dyz : 0.002837 dx2y2 : 0.002608 dxy : 0.001253 7 O s : 3.944694 s : 3.944694 pz : 1.125706 p : 4.565943 px : 1.723465 py : 1.716772 dz2 : 0.003778 d : 0.007810 dxz : 0.002000 dyz : 0.001628 dx2y2 : 0.000175 dxy : 0.000229 8 N s : 3.599809 s : 3.599809 pz : 1.378987 p : 3.815850 px : 1.196978 py : 1.239885 dz2 : 0.005251 d : 0.029055 dxz : 0.005823 dyz : 0.005931 dx2y2 : 0.004091 dxy : 0.007958 9 C s : 3.062890 s : 3.062890 pz : 0.973416 p : 2.859907 px : 0.959600 py : 0.926892 dz2 : 0.008353 d : 0.038045 dxz : 0.005760 dyz : 0.009099 dx2y2 : 0.007223 dxy : 0.007610 10 C s : 3.054791 s : 3.054791 pz : 0.983833 p : 2.850139 px : 0.873231 py : 0.993074 dz2 : 0.009666 d : 0.037858 dxz : 0.008027 dyz : 0.004613 dx2y2 : 0.006568 dxy : 0.008984 11 C s : 3.258092 s : 3.258092 pz : 0.947970 p : 2.694912 px : 0.971070 py : 0.775872 dz2 : 0.001971 d : 0.024556 dxz : 0.000194 dyz : 0.004866 dx2y2 : 0.005973 dxy : 0.011551 12 C s : 3.247348 s : 3.247348 pz : 0.885324 p : 2.759256 px : 1.141964 py : 0.731968 dz2 : 0.001923 d : 0.015724 dxz : 0.000063 dyz : 0.003600 dx2y2 : 0.006091 dxy : 0.004048 13 C s : 3.210069 s : 3.210069 pz : 0.849404 p : 2.450923 px : 0.746315 py : 0.855204 dz2 : 0.004632 d : 0.073209 dxz : 0.008532 dyz : 0.005324 dx2y2 : 0.026901 dxy : 0.027820 14 C s : 3.223157 s : 3.223157 pz : 0.803487 p : 2.337409 px : 0.756796 py : 0.777125 dz2 : 0.005346 d : 0.071995 dxz : 0.010305 dyz : 0.008245 dx2y2 : 0.024068 dxy : 0.024032 15 O s : 3.931373 s : 3.931373 pz : 1.425008 p : 4.372377 px : 1.233682 py : 1.713688 dz2 : 0.001260 d : 0.009327 dxz : 0.002385 dyz : 0.000137 dx2y2 : 0.003702 dxy : 0.001843 16 O s : 3.915512 s : 3.915512 pz : 1.319310 p : 4.365582 px : 1.370573 py : 1.675698 dz2 : 0.001119 d : 0.008223 dxz : 0.001661 dyz : 0.000542 dx2y2 : 0.001967 dxy : 0.002934 17 O s : 3.843244 s : 3.843244 pz : 1.754006 p : 4.450412 px : 1.285389 py : 1.411017 dz2 : 0.001939 d : 0.013653 dxz : 0.001439 dyz : 0.001813 dx2y2 : 0.003614 dxy : 0.004848 18 O s : 3.831162 s : 3.831162 pz : 1.415673 p : 4.531740 px : 1.406123 py : 1.709945 dz2 : 0.004792 d : 0.012712 dxz : 0.002005 dyz : 0.001603 dx2y2 : 0.001702 dxy : 0.002610 19 C s : 3.111438 s : 3.111438 pz : 1.048413 p : 2.751597 px : 0.664947 py : 1.038237 dz2 : 0.006027 d : 0.041524 dxz : 0.009468 dyz : 0.006453 dx2y2 : 0.011246 dxy : 0.008328 20 C s : 3.085715 s : 3.085715 pz : 0.699079 p : 2.730688 px : 1.004914 py : 1.026694 dz2 : 0.013273 d : 0.043257 dxz : 0.007662 dyz : 0.012021 dx2y2 : 0.005875 dxy : 0.004426 21 H s : 0.904631 s : 0.904631 pz : 0.005082 p : 0.021786 px : 0.002259 py : 0.014445 22 H s : 0.824217 s : 0.824217 pz : 0.017891 p : 0.040829 px : 0.013475 py : 0.009463 23 H s : 0.928678 s : 0.928678 pz : 0.003578 p : 0.019660 px : 0.005092 py : 0.010990 24 H s : 0.920427 s : 0.920427 pz : 0.009461 p : 0.021194 px : 0.004187 py : 0.007546 25 H s : 0.970423 s : 0.970423 pz : 0.003426 p : 0.020267 px : 0.012651 py : 0.004190 26 H s : 0.899904 s : 0.899904 pz : 0.012627 p : 0.021977 px : 0.004719 py : 0.004631 27 H s : 0.929044 s : 0.929044 pz : 0.006329 p : 0.021215 px : 0.003777 py : 0.011108 28 H s : 0.939552 s : 0.939552 pz : 0.006391 p : 0.021086 px : 0.008327 py : 0.006367 29 H s : 0.891390 s : 0.891390 pz : 0.013225 p : 0.023668 px : 0.004143 py : 0.006299 30 H s : 0.931294 s : 0.931294 pz : 0.004265 p : 0.021251 px : 0.012730 py : 0.004256 31 H s : 0.941967 s : 0.941967 pz : 0.003480 p : 0.019864 px : 0.005713 py : 0.010672 32 H s : 0.945897 s : 0.945897 pz : 0.005804 p : 0.021106 px : 0.010884 py : 0.004418 33 H s : 0.901328 s : 0.901328 pz : 0.004112 p : 0.023903 px : 0.005752 py : 0.014038 34 H s : 0.932416 s : 0.932416 pz : 0.012953 p : 0.019940 px : 0.003171 py : 0.003816 35 H s : 0.908806 s : 0.908806 pz : 0.011197 p : 0.020615 px : 0.004526 py : 0.004892 36 H s : 0.900746 s : 0.900746 pz : 0.006182 p : 0.020608 px : 0.004905 py : 0.009522 37 H s : 0.875437 s : 0.875437 pz : 0.008450 p : 0.021353 px : 0.002308 py : 0.010595 38 H s : 0.933025 s : 0.933025 pz : 0.005701 p : 0.020864 px : 0.004289 py : 0.010874 39 H s : 0.924009 s : 0.924009 pz : 0.003970 p : 0.020429 px : 0.006878 py : 0.009582 40 H s : 0.918681 s : 0.918681 pz : 0.002078 p : 0.020398 px : 0.013234 py : 0.005086 ------------------------ MULLIKEN OVERLAP CHARGES ------------------------ B( 0-C , 1-C ) : 0.9843 B( 0-C , 2-N ) : 0.8421 B( 0-C , 3-C ) : -0.1213 B( 0-C , 4-C ) : 0.7119 B( 1-C , 2-N ) : -0.1691 B( 1-C , 4-C ) : -0.1971 B( 1-C , 5-S ) : 0.4345 B( 1-C , 7-O ) : -0.0514 B( 1-C , 8-N ) : -0.0641 B( 1-C , 21-H ) : 0.7276 B( 2-N , 3-C ) : 0.6829 B( 2-N , 4-C ) : -0.1467 B( 2-N , 22-H ) : 0.6501 B( 2-N , 23-H ) : -0.0661 B( 2-N , 24-H ) : -0.0570 B( 2-N , 25-H ) : -0.0538 B( 3-C , 22-H ) : -0.0578 B( 3-C , 23-H ) : 0.7778 B( 3-C , 24-H ) : 0.7849 B( 3-C , 25-H ) : 0.7290 B( 4-C , 26-H ) : 0.7126 B( 4-C , 27-H ) : 0.7119 B( 4-C , 28-H ) : 0.7251 B( 5-S , 6-O ) : 0.5334 B( 5-S , 7-O ) : 0.5264 B( 5-S , 8-N ) : 0.2681 B( 5-S , 9-C ) : -0.0904 B( 5-S , 10-C ) : -0.0881 B( 6-O , 8-N ) : -0.0505 B( 6-O , 33-H ) : 0.0873 B( 7-O , 8-N ) : -0.0725 B( 7-O , 29-H ) : 0.0975 B( 8-N , 9-C ) : 0.5757 B( 8-N , 10-C ) : 0.5921 B( 8-N , 29-H ) : -0.0834 B( 8-N , 31-H ) : -0.0743 B( 8-N , 32-H ) : -0.0655 B( 8-N , 33-H ) : -0.0648 B( 8-N , 34-H ) : -0.0697 B( 9-C , 10-C ) : -0.0925 B( 9-C , 29-H ) : 0.7444 B( 9-C , 30-H ) : 0.7625 B( 9-C , 31-H ) : 0.7549 B( 10-C , 32-H ) : 0.7669 B( 10-C , 33-H ) : 0.7155 B( 10-C , 34-H ) : 0.7770 B( 11-C , 12-C ) : 1.3558 B( 11-C , 13-C ) : -0.1441 B( 11-C , 14-C ) : 0.4239 B( 11-C , 15-O ) : -0.0839 B( 11-C , 17-O ) : -0.0637 B( 12-C , 13-C ) : 0.4270 B( 12-C , 14-C ) : -0.1081 B( 12-C , 16-O ) : -0.1497 B( 12-C , 18-O ) : -0.1754 B( 13-C , 16-O ) : 0.9597 B( 13-C , 18-O ) : 0.6240 B( 13-C , 20-C ) : -0.0560 B( 14-C , 15-O ) : 0.6661 B( 14-C , 17-O ) : 0.6132 B( 16-O , 18-O ) : -0.0725 B( 17-O , 19-C ) : 0.4658 B( 17-O , 35-H ) : -0.0509 B( 18-O , 20-C ) : 0.5406 B( 18-O , 38-H ) : -0.0586 B( 18-O , 39-H ) : -0.0611 B( 19-C , 35-H ) : 0.7758 B( 19-C , 36-H ) : 0.7730 B( 19-C , 37-H ) : 0.7452 B( 20-C , 38-H ) : 0.7577 B( 20-C , 39-H ) : 0.7709 B( 20-C , 40-H ) : 0.7728 B( 23-H , 25-H ) : -0.0662 B( 32-H , 34-H ) : -0.0749 B( 35-H , 36-H ) : -0.0504 B( 38-H , 39-H ) : -0.0671 B( 39-H , 40-H ) : -0.0580 ----------------------------------- MULLIKEN ORBITAL POPULATIONS PER MO ----------------------------------- THRESHOLD FOR PRINTING IS 0.1% 0 1 2 3 4 5 -89.04130 -19.24513 -19.18285 -19.17677 -19.15556 -19.09938 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 5S 1s 99.4 0.0 0.0 0.0 0.0 0.0 5S 2s 0.7 -0.0 -0.0 -0.0 -0.0 -0.0 6O 1s -0.0 0.0 0.0 0.0 0.0 98.9 6O 2s 0.0 0.0 0.0 0.0 0.0 1.5 6O 3s -0.0 -0.0 -0.0 -0.0 -0.0 -0.4 14C 2py 0.0 0.1 -0.0 0.0 -0.0 -0.0 15O 1s -0.0 0.0 0.0 98.9 0.0 0.0 15O 2s -0.0 0.0 0.0 1.5 -0.0 -0.0 15O 3s -0.0 0.0 -0.0 -0.4 -0.0 0.0 16O 1s -0.0 0.0 0.0 0.0 98.9 0.0 16O 2s -0.0 0.0 0.0 0.0 1.5 -0.0 16O 3s -0.0 -0.0 0.0 -0.0 -0.5 0.0 17O 1s -0.0 98.8 0.0 0.0 0.0 0.0 17O 2s -0.0 1.6 -0.0 -0.0 -0.0 -0.0 17O 3s -0.0 -0.6 0.0 -0.0 0.0 0.0 18O 1s -0.0 0.0 98.8 0.0 0.0 0.0 18O 2s -0.0 0.0 1.6 -0.0 -0.0 -0.0 18O 3s -0.0 0.0 -0.5 0.0 0.0 0.0 6 7 8 9 10 11 -19.09530 -14.36945 -14.32903 -10.40502 -10.37663 -10.32651 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0C 2py 0.0 -0.0 0.1 -0.0 0.0 -0.0 2N 1s -0.0 0.0 98.8 -0.0 0.0 0.0 2N 2s 0.0 0.0 1.7 0.0 -0.0 0.0 2N 3s -0.0 0.0 -0.7 0.0 -0.0 -0.0 7O 1s 98.9 0.0 0.0 0.0 -0.0 0.0 7O 2s 1.5 -0.0 -0.0 -0.0 0.0 -0.0 7O 3s -0.4 -0.0 -0.0 -0.0 -0.0 -0.0 8N 1s -0.0 98.8 0.0 0.0 0.0 0.0 8N 2s -0.0 1.7 -0.0 -0.0 -0.0 -0.0 8N 3s -0.0 -0.8 0.0 0.0 0.0 0.0 11C 1s -0.0 -0.0 0.0 -0.0 0.0 98.9 11C 2s 0.0 0.0 0.0 -0.0 0.0 1.5 11C 3s -0.0 -0.0 -0.0 0.1 -0.0 -0.1 12C 3s 0.0 -0.0 0.0 -0.0 0.1 0.0 12C 2py -0.0 -0.0 0.0 -0.0 -0.2 -0.3 13C 1s -0.0 -0.0 -0.0 0.0 98.9 0.0 13C 2s -0.0 -0.0 0.0 0.0 1.5 -0.0 13C 3s 0.0 -0.0 0.0 0.0 -0.2 -0.0 14C 1s -0.0 -0.0 -0.0 98.9 0.0 0.0 14C 2s 0.0 0.0 0.0 1.5 -0.0 -0.0 14C 3s -0.0 -0.0 0.0 -0.3 -0.0 0.1 12 13 14 15 16 17 -10.28683 -10.28604 -10.28147 -10.26638 -10.25017 -10.22446 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0C 1s 98.8 0.0 0.0 0.0 -0.0 0.0 0C 2s 1.6 -0.0 -0.0 -0.0 -0.0 -0.0 0C 3s -0.5 0.0 -0.0 -0.0 0.1 0.1 1C 1s 0.0 0.0 0.0 0.0 98.8 0.0 1C 2s -0.0 0.0 0.0 0.0 1.6 -0.0 1C 3s 0.1 -0.0 0.0 -0.0 -0.4 -0.0 4C 1s 0.0 0.0 0.0 0.0 0.0 98.8 4C 2s -0.0 0.0 0.0 0.0 -0.0 1.8 4C 3s 0.1 -0.0 -0.0 -0.0 -0.0 -0.7 11C 2py -0.0 -0.3 -0.0 0.0 0.0 0.0 12C 1s 0.0 98.9 0.0 0.0 0.0 0.0 12C 2s 0.0 1.5 -0.0 -0.0 -0.0 -0.0 12C 3s -0.0 -0.2 -0.0 -0.0 -0.0 0.0 19C 1s 0.0 0.0 98.8 0.0 0.0 0.0 19C 2s 0.0 -0.0 1.7 0.0 -0.0 -0.0 19C 3s -0.0 0.0 -0.5 -0.0 -0.0 0.0 20C 1s 0.0 0.0 0.0 98.8 0.0 0.0 20C 2s 0.0 0.0 0.0 1.7 -0.0 -0.0 20C 3s 0.0 -0.0 -0.0 -0.5 -0.0 -0.0 18 19 20 21 22 23 -10.22394 -10.22235 -10.21837 -8.10828 -6.07648 -6.07510 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 3C 1s 0.0 0.0 98.8 0.0 0.0 0.0 3C 2s 0.0 0.0 1.7 -0.0 0.0 -0.0 3C 3s -0.0 -0.0 -0.6 -0.0 -0.0 -0.0 5S 1s 0.0 0.0 0.0 0.5 0.0 0.0 5S 2s 0.0 0.0 -0.0 97.4 0.0 0.0 5S 3s -0.0 -0.0 0.0 2.9 -0.0 -0.0 5S 4s 0.0 0.0 0.0 -1.0 0.0 0.0 5S 1pz -0.0 0.0 -0.0 0.0 26.0 3.4 5S 1px 0.0 -0.0 -0.0 0.0 40.0 31.7 5S 1py -0.0 -0.0 -0.0 0.0 32.2 63.0 5S 2pz -0.0 -0.0 -0.0 0.0 0.5 0.1 5S 2px -0.0 -0.0 0.0 -0.0 0.8 0.6 5S 2py -0.0 -0.0 -0.0 0.0 0.7 1.3 5S 3py 0.0 -0.0 -0.0 -0.0 -0.1 -0.1 9C 1s 98.8 0.0 0.0 0.0 0.0 0.0 9C 2s 1.8 0.0 -0.0 -0.0 -0.0 -0.0 9C 3s -0.6 0.0 0.0 0.0 0.0 0.0 10C 1s 0.0 98.8 0.0 0.0 -0.0 0.0 10C 2s 0.0 1.7 0.0 -0.0 -0.0 -0.0 10C 3s 0.0 -0.5 -0.0 0.0 0.0 0.0 24 25 26 27 28 29 -6.07450 -1.06572 -1.02184 -0.98343 -0.96121 -0.91390 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0C 2s -0.0 0.0 0.0 0.1 0.0 0.0 1C 2s -0.0 -0.0 0.0 1.1 0.0 0.0 1C 3s 0.0 -0.0 0.0 0.8 -0.0 0.0 1C 1px -0.0 0.0 0.0 0.3 0.0 0.0 1C 2px -0.0 -0.0 0.0 0.3 -0.0 -0.0 1C 2py 0.0 -0.0 -0.0 0.2 -0.0 0.0 5S 2s 0.0 0.0 0.0 0.4 0.0 0.0 5S 3s 0.0 0.0 0.0 26.8 0.0 0.0 5S 4s 0.0 -0.0 -0.0 4.6 -0.0 -0.0 5S 1pz 68.8 0.0 0.0 0.0 0.0 0.0 5S 1px 26.5 0.0 0.0 0.0 0.0 0.0 5S 1py 2.9 -0.0 0.0 0.0 0.0 0.0 5S 2pz 1.4 0.0 0.0 0.1 0.0 0.0 5S 2px 0.5 0.0 0.0 0.4 0.0 0.0 5S 3pz -0.1 -0.0 0.0 0.1 0.0 0.0 5S 3px -0.0 0.0 -0.0 0.6 0.0 -0.0 5S 3py -0.0 0.0 0.0 0.1 0.0 0.0 6O 2s -0.0 0.0 0.0 4.1 0.0 0.0 6O 3s 0.0 0.0 0.0 4.0 0.0 0.0 6O 1py -0.0 -0.0 0.0 0.4 0.0 0.0 6O 2pz -0.0 -0.0 0.0 0.1 0.0 0.0 6O 2py 0.0 -0.0 0.0 0.6 0.0 0.0 7O 2s 0.0 0.0 0.0 4.1 0.0 0.0 7O 3s 0.0 0.0 0.0 3.8 0.0 0.0 7O 1pz 0.0 -0.0 0.0 0.4 0.0 0.0 7O 2pz 0.0 -0.0 0.0 0.6 0.0 0.0 8N 1s 0.0 0.0 0.0 0.2 0.0 0.0 8N 2s 0.0 -0.0 0.0 18.7 0.0 0.0 8N 3s -0.0 0.0 0.0 13.9 0.0 0.0 8N 1pz -0.0 -0.0 0.0 0.7 0.0 0.0 8N 1py 0.0 0.0 0.0 0.5 0.0 0.0 8N 2pz 0.0 0.0 0.0 0.7 0.0 -0.0 8N 2py -0.0 0.0 -0.0 0.5 0.0 0.0 9C 2s -0.0 -0.0 0.0 2.9 0.0 0.0 9C 3s 0.0 0.0 -0.0 -0.2 0.0 0.0 9C 1pz 0.0 -0.0 0.0 0.3 0.0 0.0 9C 1px -0.0 -0.0 0.0 0.2 0.0 0.0 9C 1py -0.0 -0.0 0.0 0.6 0.0 0.0 9C 2pz 0.0 -0.0 -0.0 0.1 -0.0 -0.0 9C 2py 0.0 -0.0 -0.0 -0.1 0.0 0.0 10C 2s -0.0 -0.0 0.0 2.8 0.0 0.0 10C 3s -0.0 0.0 0.0 -0.2 0.0 -0.0 10C 1pz -0.0 -0.0 0.0 0.3 0.0 0.0 10C 1px -0.0 -0.0 0.0 0.5 0.0 0.0 10C 1py -0.0 0.0 0.0 0.3 0.0 0.0 10C 2py -0.0 -0.0 0.0 0.1 0.0 -0.0 11C 2s -0.0 0.1 0.0 0.0 2.4 0.0 11C 3s -0.0 0.1 -0.0 0.0 0.7 -0.0 11C 1py -0.0 0.1 0.0 0.0 0.9 0.0 11C 2py 0.0 -0.0 -0.1 -0.0 -0.0 -0.1 12C 2s -0.0 0.0 0.3 -0.0 0.0 0.5 12C 3s 0.0 -0.0 0.2 0.0 0.0 0.4 12C 1py -0.0 0.0 0.1 -0.0 0.0 0.2 12C 2py 0.0 -0.0 -0.9 -0.0 -0.0 -0.3 13C 2s -0.0 0.0 8.4 0.0 0.0 7.1 13C 3s -0.0 -0.0 3.2 -0.0 -0.0 2.3 13C 1px 0.0 0.0 1.5 0.0 0.0 4.9 13C 1py 0.0 0.0 0.7 0.0 0.0 0.4 13C 2px 0.0 -0.0 0.3 -0.0 -0.0 1.4 13C 2py -0.0 -0.0 -0.4 -0.0 -0.0 -0.0 13C 1dz2 -0.0 -0.0 0.1 -0.0 0.0 0.1 13C 1dxy -0.0 -0.0 0.1 0.0 0.0 0.3 14C 2s -0.0 7.6 -0.0 0.0 8.5 0.0 14C 3s -0.0 1.4 -0.0 -0.0 2.1 -0.0 14C 1pz -0.0 0.0 0.0 -0.0 0.2 0.0 14C 1px 0.0 0.6 0.0 0.0 5.5 0.0 14C 1py -0.0 1.6 -0.0 0.0 0.4 0.0 14C 2px 0.0 0.1 -0.0 -0.0 1.2 0.0 14C 2py 0.0 0.1 -0.0 -0.0 0.2 -0.0 14C 1dz2 -0.0 0.1 -0.0 -0.0 0.1 0.0 14C 1dx2y2 -0.0 0.0 0.0 0.0 0.2 0.0 14C 1dxy -0.0 0.2 -0.0 0.0 0.0 0.0 15O 1s 0.0 0.0 0.0 0.0 0.4 0.0 15O 2s -0.0 1.2 0.0 0.0 39.1 0.0 15O 3s -0.0 1.0 0.0 0.0 28.2 0.0 15O 1px -0.0 0.1 0.0 0.0 2.0 0.0 15O 2px 0.0 0.2 -0.0 0.0 1.3 0.0 15O 2py -0.0 0.0 -0.0 -0.0 0.1 -0.0 16O 1s 0.0 0.0 0.0 0.0 0.0 0.5 16O 2s -0.0 0.0 1.5 0.0 0.0 42.9 16O 3s 0.0 -0.0 1.3 0.0 0.0 29.7 16O 1px -0.0 0.0 0.2 0.0 0.0 1.3 16O 1py 0.0 0.0 0.0 0.0 0.0 0.5 16O 2px -0.0 -0.0 0.2 0.0 0.0 0.7 16O 2py 0.0 -0.0 0.0 0.0 0.0 0.3 17O 1s 0.0 0.5 0.0 0.0 0.0 0.0 17O 2s -0.0 42.3 0.0 0.0 2.6 0.0 17O 3s -0.0 30.6 0.0 -0.0 1.5 -0.0 17O 1px -0.0 0.1 0.0 0.0 0.3 0.0 17O 1py -0.0 1.6 0.0 0.0 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1dz2 0.0 0.0 0.0 1.1 0.0 0.0 20C 1dxz 0.0 0.0 0.0 0.2 0.0 0.0 20C 1dyz 0.0 0.0 0.0 0.3 0.0 0.0 20C 1dxy 0.0 0.0 0.0 0.1 0.0 0.0 21H 1s 0.0 0.3 0.1 0.0 0.0 0.0 21H 1py 0.0 1.2 0.4 -0.0 0.0 0.0 22H 1pz 0.0 0.3 0.1 0.0 0.0 0.0 22H 1py 0.0 0.8 0.1 0.0 0.0 0.0 23H 1s 0.0 0.7 0.2 0.0 0.0 0.0 23H 1pz 0.0 0.2 0.0 0.0 0.0 0.0 23H 1px 0.0 0.8 0.2 0.0 0.0 0.0 23H 1py 0.2 2.4 0.6 -0.0 0.0 0.0 24H 1s 0.0 1.0 0.2 0.0 0.0 0.0 24H 2s -0.0 -0.1 -0.0 -0.0 0.0 0.0 24H 1pz 0.0 1.8 0.4 0.0 0.0 0.0 24H 1px 0.0 0.2 0.1 0.0 0.0 0.0 24H 1py 0.0 2.7 0.6 0.0 0.0 0.0 25H 1pz 0.0 0.1 0.0 0.0 0.0 0.0 25H 1px 0.0 0.4 0.0 0.0 0.0 0.0 27H 1s 0.0 0.3 0.0 0.0 0.0 0.0 27H 1pz 0.0 0.4 0.1 0.0 0.0 0.0 27H 1py 0.0 0.7 0.1 0.0 0.0 0.0 28H 1px 0.0 0.1 0.0 0.0 0.0 0.0 29H 1pz 0.2 0.0 0.0 0.0 0.1 0.2 30H 1s 0.6 0.0 0.0 0.0 0.1 0.0 30H 1pz 0.7 0.0 0.0 0.0 0.0 0.0 30H 1px 2.3 0.0 0.2 0.0 0.3 0.1 30H 1py -0.0 0.0 0.0 0.0 0.2 0.0 31H 1s 0.8 0.0 0.1 0.0 0.3 0.0 31H 1px 1.4 0.0 0.0 0.0 0.1 0.0 31H 1py 2.5 0.0 0.3 0.0 1.3 0.1 32H 1s 0.8 0.0 0.0 0.0 0.3 0.0 32H 1pz 0.9 0.0 0.0 -0.0 0.2 -0.0 32H 1px 1.9 0.0 0.2 0.0 1.1 0.0 32H 1py 0.5 0.0 -0.0 0.0 -0.0 0.0 33H 1s 0.3 0.0 0.0 0.0 0.1 0.0 33H 1px 0.2 -0.0 0.0 0.0 -0.0 0.1 33H 1py 1.7 -0.0 0.0 -0.0 0.8 -0.0 34H 1s 0.8 0.0 0.0 0.0 0.0 0.0 34H 1pz 3.7 0.0 0.0 0.0 0.1 0.1 34H 1py 0.4 -0.0 0.0 0.0 0.0 -0.0 38H 1pz 0.0 0.0 0.0 0.2 0.0 0.0 390 391 392 393 394 395 3.11182 3.13604 3.14283 3.25645 3.26181 3.28594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 2s 0.0 0.1 0.0 0.1 0.0 0.0 0C 1py 0.0 0.5 0.0 0.1 0.0 -0.0 0C 2py -0.0 -1.1 -0.0 -0.1 -0.0 -0.0 0C 1dz2 0.0 2.2 0.0 0.4 0.1 0.0 0C 1dyz 0.0 0.1 0.0 0.0 0.0 0.0 0C 1dx2y2 0.0 12.7 0.0 1.5 0.3 0.0 0C 1dxy 0.0 0.1 0.0 0.1 0.0 0.0 1C 1dx2y2 0.0 1.1 0.0 0.2 0.0 0.0 1C 1dxy 0.0 0.5 0.0 0.1 0.0 0.0 2N 2s -0.0 -0.0 0.0 0.2 0.0 -0.0 2N 3s 0.0 0.3 0.0 0.0 -0.0 0.0 2N 1pz 0.0 0.1 0.0 0.7 0.1 0.0 2N 1px 0.0 0.0 0.0 0.1 0.0 0.0 2N 1py -0.0 0.0 0.0 0.1 0.0 0.0 2N 2pz -0.0 0.3 0.0 0.1 0.0 0.0 2N 2px 0.0 0.1 -0.0 0.0 0.0 0.0 2N 2py 0.0 1.2 0.0 0.1 0.0 -0.0 2N 1dz2 0.0 14.8 0.0 11.6 2.5 0.0 2N 1dxz 0.1 11.7 0.0 28.4 5.4 0.0 2N 1dyz 0.1 5.8 0.0 12.4 2.4 0.0 2N 1dx2y2 0.0 26.4 0.1 4.6 1.1 0.0 2N 1dxy 0.0 0.8 0.0 2.4 0.5 0.0 3C 1pz -0.0 0.7 0.0 0.1 0.0 0.0 3C 2pz -0.0 -0.3 -0.0 0.0 -0.0 -0.0 3C 1dz2 0.1 2.9 0.0 0.4 0.1 0.0 3C 1dxz 0.0 3.0 0.0 0.7 0.2 0.0 3C 1dyz 0.1 4.0 0.0 1.0 0.0 0.0 3C 1dx2y2 0.0 0.6 0.0 0.1 0.1 -0.0 3C 1dxy 0.0 1.4 0.0 0.5 0.1 0.0 4C 1dyz 0.0 0.4 0.0 0.0 0.0 0.0 4C 1dxy 0.0 1.0 0.0 0.1 0.0 0.0 6O 3s 0.0 0.2 0.0 0.0 0.0 0.0 6O 1dz2 0.0 0.2 0.0 0.0 0.0 0.0 6O 1dyz 0.0 1.9 0.0 0.1 0.0 0.0 6O 1dx2y2 0.0 0.6 0.0 0.0 0.0 0.0 7O 1dz2 0.1 0.2 0.0 0.1 0.0 0.0 7O 1dxz 0.0 0.1 0.0 0.2 0.0 0.0 7O 1dyz 0.0 0.3 0.0 0.0 0.0 0.0 11C 3s 0.1 -0.0 0.1 0.0 0.0 0.0 11C 2py 0.0 -0.0 -0.2 -0.0 -0.1 0.0 11C 1dz2 0.4 0.0 1.0 0.0 0.1 0.0 11C 1dx2y2 1.7 0.1 4.0 0.0 0.0 0.1 11C 1dxy 0.2 0.0 0.0 0.0 0.0 0.2 12C 1dz2 0.2 0.0 1.4 0.0 -0.0 0.0 12C 1dx2y2 0.6 0.0 4.8 -0.0 0.0 0.3 12C 1dxy 0.1 0.0 0.0 0.0 0.0 0.4 13C 2s 0.1 0.0 0.0 0.0 0.0 0.3 13C 3s -0.2 -0.0 -0.1 -0.0 -0.0 -0.3 13C 1px 0.0 0.0 0.0 0.0 0.0 0.5 13C 1py 0.0 0.0 0.1 -0.0 0.0 0.3 13C 2px -0.1 0.0 -0.2 -0.0 -0.0 -1.2 13C 2py 0.0 -0.0 0.2 -0.0 0.0 -0.6 13C 1dz2 1.4 0.0 0.0 0.0 0.0 2.9 13C 1dxz 0.4 0.0 0.2 0.0 0.0 0.0 13C 1dx2y2 1.1 0.0 5.5 0.0 0.0 4.5 13C 1dxy 1.2 0.0 1.0 -0.0 0.1 7.1 14C 2s 0.1 -0.0 0.1 0.1 0.3 0.0 14C 3s -0.2 0.0 -0.2 -0.1 -0.3 0.0 14C 1px 0.0 0.0 0.1 0.0 0.2 0.0 14C 1py 0.0 0.0 0.0 0.0 0.1 0.0 14C 2px 0.0 0.0 0.0 -0.1 -0.6 0.0 14C 2py -0.1 0.0 -0.0 -0.0 -0.3 -0.0 14C 1dz2 1.9 0.0 1.9 0.5 2.8 0.0 14C 1dxz 0.1 0.0 0.2 0.2 0.8 0.0 14C 1dx2y2 0.4 0.0 0.2 1.3 5.9 0.1 14C 1dxy 0.5 0.0 0.4 0.1 0.8 0.0 15O 2s 0.1 -0.0 0.1 0.0 0.3 0.0 15O 3s 0.2 -0.0 0.3 0.3 1.6 0.0 15O 2px 0.1 0.0 0.1 0.2 0.7 -0.0 15O 1dz2 1.0 0.0 1.3 1.8 8.7 0.1 15O 1dxz 0.3 0.0 0.4 0.7 3.7 0.0 15O 1dyz 0.0 0.0 0.0 0.0 0.1 0.0 15O 1dx2y2 2.5 0.0 3.7 5.9 26.5 0.0 15O 1dxy 0.2 0.0 0.7 0.6 3.9 0.1 16O 2s 0.0 0.0 0.0 0.0 0.0 0.5 16O 3s 0.0 0.0 0.0 0.0 0.0 2.7 16O 2px 0.0 0.0 0.0 -0.0 0.0 0.9 16O 2py 0.0 -0.0 0.0 0.0 0.0 0.3 16O 1dz2 0.6 0.0 0.0 0.0 0.1 16.3 16O 1dyz 0.1 0.0 0.0 0.0 0.0 0.0 16O 1dx2y2 0.3 0.0 4.8 0.0 0.1 12.0 16O 1dxy 2.6 0.0 1.9 0.0 0.5 42.7 17O 2s 0.1 0.0 0.1 0.0 0.0 0.0 17O 3s 0.9 -0.0 0.8 0.0 0.0 0.0 17O 2px 0.1 0.0 0.2 0.1 0.4 0.0 17O 1dz2 13.4 0.1 12.8 0.0 0.0 0.0 17O 1dxz 1.7 0.0 1.8 0.1 0.7 0.0 17O 1dyz 0.0 0.0 0.1 0.0 0.0 0.0 17O 1dx2y2 8.4 0.1 10.6 3.3 17.2 0.5 17O 1dxy 1.2 0.0 0.0 0.7 4.3 0.1 18O 2s 0.2 0.0 0.0 0.0 0.0 0.0 18O 3s 1.3 0.0 0.6 0.0 0.0 0.1 18O 2pz 0.1 0.0 0.1 0.0 0.0 0.1 18O 1dz2 2.7 0.0 3.6 0.0 0.0 4.2 18O 1dxz 11.4 0.0 6.2 0.0 0.0 0.7 18O 1dyz 3.9 0.0 2.0 0.0 -0.0 0.3 18O 1dx2y2 3.9 0.0 0.0 0.0 0.0 1.7 18O 1dxy 19.5 0.0 15.5 0.0 0.0 0.3 19C 1px 0.3 0.0 0.4 0.0 0.2 0.0 19C 2px -0.3 -0.0 -0.3 -0.0 -0.0 -0.0 19C 1dz2 1.2 0.0 1.3 0.1 0.3 0.0 19C 1dxz 0.4 0.0 0.5 0.0 0.1 0.0 19C 1dyz 0.1 0.0 0.1 0.0 0.2 0.0 19C 1dx2y2 1.0 0.0 2.0 0.2 1.1 0.0 19C 1dxy 1.7 0.0 1.8 0.4 2.0 0.0 20C 1pz 0.3 0.0 0.2 0.0 -0.0 0.1 20C 2pz -0.2 0.0 -0.1 -0.0 -0.0 -0.1 20C 1dz2 5.8 0.0 3.6 0.0 0.0 0.7 20C 1dxz 0.1 0.0 0.2 0.0 0.0 0.2 20C 1dyz -0.0 0.0 -0.0 0.0 0.0 0.3 21H 1py 0.0 0.1 0.0 0.0 0.0 -0.0 22H 1s 0.0 0.1 0.0 4.6 0.9 0.0 22H 2s -0.0 -0.0 -0.0 -0.5 -0.1 -0.0 22H 1pz 0.0 0.2 0.0 7.5 1.4 0.0 22H 1px 0.0 0.0 0.0 2.5 0.5 0.0 22H 1py 0.0 -0.0 0.0 1.2 0.3 -0.0 23H 1s 0.0 0.1 0.0 0.0 0.0 0.0 23H 1pz -0.0 0.4 0.0 0.0 0.0 0.0 23H 1py 0.1 0.5 0.0 0.2 0.0 -0.0 24H 1pz 0.0 0.7 0.0 0.4 0.0 0.0 27H 1px 0.0 0.2 0.0 0.0 0.0 0.0 27H 1py 0.0 0.4 0.0 0.0 0.0 0.0 28H 1py 0.0 0.1 0.0 0.0 0.0 0.0 36H 1py 0.1 0.0 0.1 0.0 0.1 0.0 38H 1pz 0.1 0.0 0.0 0.0 0.0 -0.0 39H 1pz 0.1 0.0 0.1 0.0 0.0 0.0 396 397 3.36577 3.42532 0.00000 0.00000 -------- -------- 11C 2py -0.0 0.5 11C 1dz2 0.0 2.0 11C 1dyz 0.0 0.1 11C 1dx2y2 0.0 4.2 12C 2py -0.0 -0.2 12C 1dz2 0.0 0.6 12C 1dx2y2 0.0 1.9 12C 1dxy 0.2 0.0 13C 1px 0.5 0.0 13C 2px -1.0 -0.0 13C 2py -0.1 0.0 13C 1dz2 1.5 0.0 13C 1dx2y2 1.0 0.7 13C 1dxy 8.0 0.2 14C 1px 0.0 0.4 14C 2px -0.0 -1.0 14C 2py -0.0 -0.6 14C 1dz2 0.0 1.1 14C 1dyz 0.0 0.3 14C 1dx2y2 0.3 9.3 14C 1dxy 0.1 8.7 15O 3s 0.0 0.7 15O 2px 0.0 0.3 15O 1dz2 0.1 1.9 15O 1dxz 0.0 1.1 15O 1dx2y2 0.3 11.9 16O 3s 0.1 0.0 16O 1dz2 0.4 0.0 16O 1dx2y2 1.9 0.2 16O 1dxy 1.1 0.0 17O 3s -0.0 0.3 17O 2px 0.0 1.4 17O 2py 0.0 0.3 17O 1dz2 0.0 1.7 17O 1dxz 0.0 0.1 17O 1dyz 0.0 0.4 17O 1dx2y2 0.1 7.7 17O 1dxy 1.0 37.6 18O 3s 0.2 0.0 18O 2pz 0.7 0.0 18O 2px 1.4 0.0 18O 2py 0.5 0.0 18O 1dz2 44.4 0.7 18O 1dxz 4.3 0.0 18O 1dyz 1.7 0.0 18O 1dx2y2 6.5 0.0 18O 1dxy 15.5 0.8 19C 1px 0.0 0.2 19C 2px -0.0 -0.1 19C 1dz2 0.0 0.3 19C 1dxz 0.0 0.3 19C 1dx2y2 0.1 2.6 20C 1pz 0.4 0.0 20C 2pz -0.4 -0.0 20C 2px 0.1 0.0 20C 1dz2 4.5 0.1 20C 1dxz 2.2 0.0 20C 1dyz 0.7 0.0 40H 1px 0.3 0.0 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.083456 1 C : -0.239676 2 N : -0.110733 3 C : 0.005422 4 C : -0.071989 5 S : 1.251426 6 O : -0.564506 7 O : -0.592889 8 N : -0.258276 9 C : -0.019642 10 C : -0.009204 11 C : 0.013866 12 C : -0.091746 13 C : 0.225730 14 C : 0.245663 15 O : -0.226289 16 O : -0.244573 17 O : -0.119760 18 O : -0.204723 19 C : 0.088375 20 C : 0.090933 21 H : 0.047961 22 H : 0.088685 23 H : 0.027914 24 H : 0.032081 25 H : 0.008357 26 H : 0.059070 27 H : 0.046307 28 H : 0.041721 29 H : 0.029010 30 H : 0.034389 31 H : 0.022644 32 H : 0.023975 33 H : 0.030221 34 H : 0.029733 35 H : 0.037506 36 H : 0.046130 37 H : 0.050228 38 H : 0.026198 39 H : 0.030248 40 H : 0.036757 ----------------------- LOEWDIN ORBITAL CHARGES ----------------------- 0: 0C 1s 1.964341 1: 0C 2s 0.660938 2: 0C 3s 0.316480 3: 0C 1pz 0.455909 4: 0C 1px 0.651994 5: 0C 1py 0.633194 6: 0C 2pz 0.391270 7: 0C 2px 0.393320 8: 0C 2py 0.338118 9: 0C 1dz2 0.006781 10: 0C 1dxz 0.010361 11: 0C 1dyz 0.010244 12: 0C 1dx2y2 0.035050 13: 0C 1dxy 0.048544 14: 1C 1s 1.965050 15: 1C 2s 0.686947 16: 1C 3s 0.365873 17: 1C 1pz 0.609572 18: 1C 1px 0.581335 19: 1C 1py 0.618178 20: 1C 2pz 0.545700 21: 1C 2px 0.388320 22: 1C 2py 0.423213 23: 1C 1dz2 0.005497 24: 1C 1dxz 0.004812 25: 1C 1dyz 0.002542 26: 1C 1dx2y2 0.020758 27: 1C 1dxy 0.021879 28: 2N 1s 1.967750 29: 2N 2s 0.762905 30: 2N 3s 0.439604 31: 2N 1pz 0.643863 32: 2N 1px 0.939391 33: 2N 1py 0.663400 34: 2N 2pz 0.479385 35: 2N 2px 0.674568 36: 2N 2py 0.489725 37: 2N 1dz2 0.010844 38: 2N 1dxz 0.013214 39: 2N 1dyz 0.008756 40: 2N 1dx2y2 0.012323 41: 2N 1dxy 0.005004 42: 3C 1s 1.963080 43: 3C 2s 0.594957 44: 3C 3s 0.317690 45: 3C 1pz 0.595653 46: 3C 1px 0.605702 47: 3C 1py 0.626904 48: 3C 2pz 0.360238 49: 3C 2px 0.414058 50: 3C 2py 0.422592 51: 3C 1dz2 0.018554 52: 3C 1dxz 0.018192 53: 3C 1dyz 0.023991 54: 3C 1dx2y2 0.024521 55: 3C 1dxy 0.008447 56: 4C 1s 1.963330 57: 4C 2s 0.596541 58: 4C 3s 0.319275 59: 4C 1pz 0.617433 60: 4C 1px 0.616142 61: 4C 1py 0.623259 62: 4C 2pz 0.446105 63: 4C 2px 0.399975 64: 4C 2py 0.426004 65: 4C 1dz2 0.013475 66: 4C 1dxz 0.010737 67: 4C 1dyz 0.010308 68: 4C 1dx2y2 0.011700 69: 4C 1dxy 0.017706 70: 5S 1s 1.999209 71: 5S 2s 1.939841 72: 5S 3s 0.913491 73: 5S 4s 0.439958 74: 5S 1pz 1.930637 75: 5S 1px 1.931086 76: 5S 1py 1.930734 77: 5S 2pz 0.542530 78: 5S 2px 0.555299 79: 5S 2py 0.547797 80: 5S 3pz 0.510446 81: 5S 3px 0.504923 82: 5S 3py 0.505808 83: 5S 1dz2 0.112653 84: 5S 1dxz 0.091268 85: 5S 1dyz 0.110907 86: 5S 1dx2y2 0.060952 87: 5S 1dxy 0.121036 88: 6O 1s 1.977759 89: 6O 2s 1.059188 90: 6O 3s 0.823925 91: 6O 1pz 0.928906 92: 6O 1px 1.005344 93: 6O 1py 0.618855 94: 6O 2pz 0.750102 95: 6O 2px 0.778718 96: 6O 2py 0.609286 97: 6O 1dz2 0.001249 98: 6O 1dxz 0.000510 99: 6O 1dyz 0.004766 100: 6O 1dx2y2 0.004311 101: 6O 1dxy 0.001588 102: 7O 1s 1.977576 103: 7O 2s 1.054153 104: 7O 3s 0.826990 105: 7O 1pz 0.622848 106: 7O 1px 0.971036 107: 7O 1py 0.965630 108: 7O 2pz 0.601549 109: 7O 2px 0.779121 110: 7O 2py 0.781752 111: 7O 1dz2 0.006401 112: 7O 1dxz 0.002983 113: 7O 1dyz 0.002315 114: 7O 1dx2y2 0.000222 115: 7O 1dxy 0.000313 116: 8N 1s 1.969214 117: 8N 2s 0.819870 118: 8N 3s 0.468277 119: 8N 1pz 0.809792 120: 8N 1px 0.713223 121: 8N 1py 0.738234 122: 8N 2pz 0.599748 123: 8N 2px 0.542149 124: 8N 2py 0.540654 125: 8N 1dz2 0.008032 126: 8N 1dxz 0.012470 127: 8N 1dyz 0.011809 128: 8N 1dx2y2 0.007291 129: 8N 1dxy 0.017512 130: 9C 1s 1.963200 131: 9C 2s 0.600537 132: 9C 3s 0.320906 133: 9C 1pz 0.626956 134: 9C 1px 0.606845 135: 9C 1py 0.607266 136: 9C 2pz 0.394858 137: 9C 2px 0.420038 138: 9C 2py 0.387203 139: 9C 1dz2 0.021802 140: 9C 1dxz 0.013195 141: 9C 1dyz 0.020924 142: 9C 1dx2y2 0.017874 143: 9C 1dxy 0.018038 144: 10C 1s 1.963105 145: 10C 2s 0.598395 146: 10C 3s 0.319115 147: 10C 1pz 0.623223 148: 10C 1px 0.581817 149: 10C 1py 0.636687 150: 10C 2pz 0.417031 151: 10C 2px 0.381855 152: 10C 2py 0.396330 153: 10C 1dz2 0.025029 154: 10C 1dxz 0.019190 155: 10C 1dyz 0.009221 156: 10C 1dx2y2 0.017186 157: 10C 1dxy 0.021017 158: 11C 1s 1.964379 159: 11C 2s 0.694964 160: 11C 3s 0.378189 161: 11C 1pz 0.518134 162: 11C 1px 0.526529 163: 11C 1py 0.564461 164: 11C 2pz 0.430293 165: 11C 2px 0.443736 166: 11C 2py 0.415406 167: 11C 1dz2 0.004865 168: 11C 1dxz 0.000272 169: 11C 1dyz 0.008841 170: 11C 1dx2y2 0.014760 171: 11C 1dxy 0.021305 172: 12C 1s 1.964408 173: 12C 2s 0.691884 174: 12C 3s 0.373803 175: 12C 1pz 0.470377 176: 12C 1px 0.633386 177: 12C 1py 0.584139 178: 12C 2pz 0.420638 179: 12C 2px 0.500623 180: 12C 2py 0.417978 181: 12C 1dz2 0.004909 182: 12C 1dxz 0.000064 183: 12C 1dyz 0.007220 184: 12C 1dx2y2 0.014427 185: 12C 1dxy 0.007892 186: 13C 1s 1.963665 187: 13C 2s 0.683525 188: 13C 3s 0.339928 189: 13C 1pz 0.449388 190: 13C 1px 0.545709 191: 13C 1py 0.564865 192: 13C 2pz 0.380027 193: 13C 2px 0.321722 194: 13C 2py 0.373986 195: 13C 1dz2 0.009379 196: 13C 1dxz 0.014150 197: 13C 1dyz 0.009036 198: 13C 1dx2y2 0.061841 199: 13C 1dxy 0.057048 200: 14C 1s 1.963974 201: 14C 2s 0.695180 202: 14C 3s 0.352097 203: 14C 1pz 0.433474 204: 14C 1px 0.564871 205: 14C 1py 0.565276 206: 14C 2pz 0.369614 207: 14C 2px 0.297892 208: 14C 2py 0.370608 209: 14C 1dz2 0.010702 210: 14C 1dxz 0.017220 211: 14C 1dyz 0.014676 212: 14C 1dx2y2 0.052455 213: 14C 1dxy 0.046298 214: 15O 1s 1.977192 215: 15O 2s 1.033636 216: 15O 3s 0.735368 217: 15O 1pz 0.803655 218: 15O 1px 0.722586 219: 15O 1py 1.012377 220: 15O 2pz 0.621375 221: 15O 2px 0.601266 222: 15O 2py 0.704182 223: 15O 1dz2 0.002252 224: 15O 1dxz 0.003021 225: 15O 1dyz 0.000168 226: 15O 1dx2y2 0.006960 227: 15O 1dxy 0.002251 228: 16O 1s 1.977069 229: 16O 2s 1.031418 230: 16O 3s 0.747844 231: 16O 1pz 0.736309 232: 16O 1px 0.796139 233: 16O 1py 0.991168 234: 16O 2pz 0.587240 235: 16O 2px 0.645711 236: 16O 2py 0.718336 237: 16O 1dz2 0.002259 238: 16O 1dxz 0.001938 239: 16O 1dyz 0.000641 240: 16O 1dx2y2 0.003018 241: 16O 1dxy 0.005483 242: 17O 1s 1.974801 243: 17O 2s 0.978150 244: 17O 3s 0.628900 245: 17O 1pz 1.038358 246: 17O 1px 0.766717 247: 17O 1py 0.808328 248: 17O 2pz 0.701470 249: 17O 2px 0.556928 250: 17O 2py 0.643420 251: 17O 1dz2 0.003287 252: 17O 1dxz 0.002385 253: 17O 1dyz 0.001965 254: 17O 1dx2y2 0.006028 255: 17O 1dxy 0.009022 256: 18O 1s 1.973980 257: 18O 2s 0.958995 258: 18O 3s 0.631113 259: 18O 1pz 0.812709 260: 18O 1px 0.828767 261: 18O 1py 1.019953 262: 18O 2pz 0.633457 263: 18O 2px 0.620618 264: 18O 2py 0.703646 265: 18O 1dz2 0.008215 266: 18O 1dxz 0.003218 267: 18O 1dyz 0.002252 268: 18O 1dx2y2 0.002863 269: 18O 1dxy 0.004937 270: 19C 1s 1.963437 271: 19C 2s 0.610276 272: 19C 3s 0.331943 273: 19C 1pz 0.648903 274: 19C 1px 0.473333 275: 19C 1py 0.647660 276: 19C 2pz 0.434823 277: 19C 2px 0.281141 278: 19C 2py 0.428363 279: 19C 1dz2 0.012510 280: 19C 1dxz 0.021380 281: 19C 1dyz 0.015937 282: 19C 1dx2y2 0.023737 283: 19C 1dxy 0.018184 284: 20C 1s 1.963390 285: 20C 2s 0.609910 286: 20C 3s 0.329848 287: 20C 1pz 0.485426 288: 20C 1px 0.631778 289: 20C 1py 0.639807 290: 20C 2pz 0.300154 291: 20C 2px 0.421902 292: 20C 2py 0.431440 293: 20C 1dz2 0.027822 294: 20C 1dxz 0.015354 295: 20C 1dyz 0.027886 296: 20C 1dx2y2 0.014092 297: 20C 1dxy 0.010259 298: 21H 1s 0.602692 299: 21H 2s 0.280927 300: 21H 1pz 0.015110 301: 21H 1px 0.007951 302: 21H 1py 0.045359 303: 22H 1s 0.586149 304: 22H 2s 0.218650 305: 22H 1pz 0.045111 306: 22H 1px 0.038970 307: 22H 1py 0.022436 308: 23H 1s 0.636433 309: 23H 2s 0.277525 310: 23H 1pz 0.010927 311: 23H 1px 0.013787 312: 23H 1py 0.033413 313: 24H 1s 0.630844 314: 24H 2s 0.275821 315: 24H 1pz 0.028470 316: 24H 1px 0.009892 317: 24H 1py 0.022892 318: 25H 1s 0.643821 319: 25H 2s 0.288665 320: 25H 1pz 0.010076 321: 25H 1px 0.038252 322: 25H 1py 0.010827 323: 26H 1s 0.613586 324: 26H 2s 0.266519 325: 26H 1pz 0.037121 326: 26H 1px 0.012659 327: 26H 1py 0.011045 328: 27H 1s 0.621450 329: 27H 2s 0.272711 330: 27H 1pz 0.016375 331: 27H 1px 0.010163 332: 27H 1py 0.032994 333: 28H 1s 0.622848 334: 28H 2s 0.276628 335: 28H 1pz 0.016596 336: 28H 1px 0.024274 337: 28H 1py 0.017933 338: 29H 1s 0.617378 339: 29H 2s 0.281029 340: 29H 1pz 0.043090 341: 29H 1px 0.010948 342: 29H 1py 0.018544 343: 30H 1s 0.631303 344: 30H 2s 0.274161 345: 30H 1pz 0.012074 346: 30H 1px 0.037785 347: 30H 1py 0.010289 348: 31H 1s 0.637982 349: 31H 2s 0.280959 350: 31H 1pz 0.009947 351: 31H 1px 0.016335 352: 31H 1py 0.032132 353: 32H 1s 0.637796 354: 32H 2s 0.277893 355: 32H 1pz 0.016057 356: 32H 1px 0.033114 357: 32H 1py 0.011166 358: 33H 1s 0.616246 359: 33H 2s 0.281963 360: 33H 1pz 0.010995 361: 33H 1px 0.015911 362: 33H 1py 0.044664 363: 34H 1s 0.635432 364: 34H 2s 0.276134 365: 34H 1pz 0.038907 366: 34H 1px 0.008545 367: 34H 1py 0.011250 368: 35H 1s 0.632035 369: 35H 2s 0.270281 370: 35H 1pz 0.033750 371: 35H 1px 0.013989 372: 35H 1py 0.012438 373: 36H 1s 0.626334 374: 36H 2s 0.267899 375: 36H 1pz 0.016243 376: 36H 1px 0.014909 377: 36H 1py 0.028485 378: 37H 1s 0.623962 379: 37H 2s 0.262945 380: 37H 1pz 0.024266 381: 37H 1px 0.006646 382: 37H 1py 0.031953 383: 38H 1s 0.634568 384: 38H 2s 0.278940 385: 38H 1pz 0.017748 386: 38H 1px 0.010166 387: 38H 1py 0.032380 388: 39H 1s 0.634188 389: 39H 2s 0.275587 390: 39H 1pz 0.012544 391: 39H 1px 0.019422 392: 39H 1py 0.028012 393: 40H 1s 0.631045 394: 40H 2s 0.273627 395: 40H 1pz 0.006258 396: 40H 1px 0.039989 397: 40H 1py 0.012325 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.941760 s : 2.941760 pz : 0.847179 p : 2.863805 px : 1.045314 py : 0.971312 dz2 : 0.006781 d : 0.110979 dxz : 0.010361 dyz : 0.010244 dx2y2 : 0.035050 dxy : 0.048544 1 C s : 3.017870 s : 3.017870 pz : 1.155272 p : 3.166319 px : 0.969655 py : 1.041392 dz2 : 0.005497 d : 0.055488 dxz : 0.004812 dyz : 0.002542 dx2y2 : 0.020758 dxy : 0.021879 2 N s : 3.170260 s : 3.170260 pz : 1.123248 p : 3.890332 px : 1.613959 py : 1.153126 dz2 : 0.010844 d : 0.050141 dxz : 0.013214 dyz : 0.008756 dx2y2 : 0.012323 dxy : 0.005004 3 C s : 2.875726 s : 2.875726 pz : 0.955890 p : 3.025147 px : 1.019760 py : 1.049496 dz2 : 0.018554 d : 0.093705 dxz : 0.018192 dyz : 0.023991 dx2y2 : 0.024521 dxy : 0.008447 4 C s : 2.879146 s : 2.879146 pz : 1.063537 p : 3.128917 px : 1.016116 py : 1.049263 dz2 : 0.013475 d : 0.063926 dxz : 0.010737 dyz : 0.010308 dx2y2 : 0.011700 dxy : 0.017706 5 S s : 5.292499 s : 5.292499 pz : 2.983613 p : 8.959260 px : 2.991307 py : 2.984340 dz2 : 0.112653 d : 0.496816 dxz : 0.091268 dyz : 0.110907 dx2y2 : 0.060952 dxy : 0.121036 6 O s : 3.860872 s : 3.860872 pz : 1.679008 p : 4.691210 px : 1.784061 py : 1.228141 dz2 : 0.001249 d : 0.012424 dxz : 0.000510 dyz : 0.004766 dx2y2 : 0.004311 dxy : 0.001588 7 O s : 3.858718 s : 3.858718 pz : 1.224397 p : 4.721936 px : 1.750157 py : 1.747382 dz2 : 0.006401 d : 0.012235 dxz : 0.002983 dyz : 0.002315 dx2y2 : 0.000222 dxy : 0.000313 8 N s : 3.257362 s : 3.257362 pz : 1.409540 p : 3.943799 px : 1.255371 py : 1.278887 dz2 : 0.008032 d : 0.057115 dxz : 0.012470 dyz : 0.011809 dx2y2 : 0.007291 dxy : 0.017512 9 C s : 2.884643 s : 2.884643 pz : 1.021813 p : 3.043166 px : 1.026884 py : 0.994469 dz2 : 0.021802 d : 0.091833 dxz : 0.013195 dyz : 0.020924 dx2y2 : 0.017874 dxy : 0.018038 10 C s : 2.880615 s : 2.880615 pz : 1.040255 p : 3.036944 px : 0.963673 py : 1.033017 dz2 : 0.025029 d : 0.091644 dxz : 0.019190 dyz : 0.009221 dx2y2 : 0.017186 dxy : 0.021017 11 C s : 3.037532 s : 3.037532 pz : 0.948427 p : 2.898560 px : 0.970265 py : 0.979868 dz2 : 0.004865 d : 0.050043 dxz : 0.000272 dyz : 0.008841 dx2y2 : 0.014760 dxy : 0.021305 12 C s : 3.030094 s : 3.030094 pz : 0.891015 p : 3.027140 px : 1.134009 py : 1.002117 dz2 : 0.004909 d : 0.034512 dxz : 0.000064 dyz : 0.007220 dx2y2 : 0.014427 dxy : 0.007892 13 C s : 2.987118 s : 2.987118 pz : 0.829415 p : 2.635698 px : 0.867432 py : 0.938851 dz2 : 0.009379 d : 0.151454 dxz : 0.014150 dyz : 0.009036 dx2y2 : 0.061841 dxy : 0.057048 14 C s : 3.011251 s : 3.011251 pz : 0.803089 p : 2.601736 px : 0.862763 py : 0.935884 dz2 : 0.010702 d : 0.141351 dxz : 0.017220 dyz : 0.014676 dx2y2 : 0.052455 dxy : 0.046298 15 O s : 3.746196 s : 3.746196 pz : 1.425030 p : 4.465442 px : 1.323852 py : 1.716560 dz2 : 0.002252 d : 0.014651 dxz : 0.003021 dyz : 0.000168 dx2y2 : 0.006960 dxy : 0.002251 16 O s : 3.756331 s : 3.756331 pz : 1.323549 p : 4.474903 px : 1.441850 py : 1.709505 dz2 : 0.002259 d : 0.013339 dxz : 0.001938 dyz : 0.000641 dx2y2 : 0.003018 dxy : 0.005483 17 O s : 3.581851 s : 3.581851 pz : 1.739828 p : 4.515222 px : 1.323645 py : 1.451748 dz2 : 0.003287 d : 0.022687 dxz : 0.002385 dyz : 0.001965 dx2y2 : 0.006028 dxy : 0.009022 18 O s : 3.564088 s : 3.564088 pz : 1.446166 p : 4.619150 px : 1.449386 py : 1.723599 dz2 : 0.008215 d : 0.021485 dxz : 0.003218 dyz : 0.002252 dx2y2 : 0.002863 dxy : 0.004937 19 C s : 2.905656 s : 2.905656 pz : 1.083725 p : 2.914222 px : 0.754473 py : 1.076023 dz2 : 0.012510 d : 0.091747 dxz : 0.021380 dyz : 0.015937 dx2y2 : 0.023737 dxy : 0.018184 20 C s : 2.903148 s : 2.903148 pz : 0.785580 p : 2.910507 px : 1.053680 py : 1.071247 dz2 : 0.027822 d : 0.095413 dxz : 0.015354 dyz : 0.027886 dx2y2 : 0.014092 dxy : 0.010259 21 H s : 0.883619 s : 0.883619 pz : 0.015110 p : 0.068420 px : 0.007951 py : 0.045359 22 H s : 0.804799 s : 0.804799 pz : 0.045111 p : 0.106517 px : 0.038970 py : 0.022436 23 H s : 0.913958 s : 0.913958 pz : 0.010927 p : 0.058128 px : 0.013787 py : 0.033413 24 H s : 0.906665 s : 0.906665 pz : 0.028470 p : 0.061255 px : 0.009892 py : 0.022892 25 H s : 0.932486 s : 0.932486 pz : 0.010076 p : 0.059156 px : 0.038252 py : 0.010827 26 H s : 0.880105 s : 0.880105 pz : 0.037121 p : 0.060825 px : 0.012659 py : 0.011045 27 H s : 0.894160 s : 0.894160 pz : 0.016375 p : 0.059532 px : 0.010163 py : 0.032994 28 H s : 0.899477 s : 0.899477 pz : 0.016596 p : 0.058803 px : 0.024274 py : 0.017933 29 H s : 0.898407 s : 0.898407 pz : 0.043090 p : 0.072583 px : 0.010948 py : 0.018544 30 H s : 0.905463 s : 0.905463 pz : 0.012074 p : 0.060148 px : 0.037785 py : 0.010289 31 H s : 0.918941 s : 0.918941 pz : 0.009947 p : 0.058414 px : 0.016335 py : 0.032132 32 H s : 0.915688 s : 0.915688 pz : 0.016057 p : 0.060337 px : 0.033114 py : 0.011166 33 H s : 0.898209 s : 0.898209 pz : 0.010995 p : 0.071570 px : 0.015911 py : 0.044664 34 H s : 0.911566 s : 0.911566 pz : 0.038907 p : 0.058701 px : 0.008545 py : 0.011250 35 H s : 0.902316 s : 0.902316 pz : 0.033750 p : 0.060178 px : 0.013989 py : 0.012438 36 H s : 0.894232 s : 0.894232 pz : 0.016243 p : 0.059637 px : 0.014909 py : 0.028485 37 H s : 0.886908 s : 0.886908 pz : 0.024266 p : 0.062865 px : 0.006646 py : 0.031953 38 H s : 0.913507 s : 0.913507 pz : 0.017748 p : 0.060294 px : 0.010166 py : 0.032380 39 H s : 0.909775 s : 0.909775 pz : 0.012544 p : 0.059977 px : 0.019422 py : 0.028012 40 H s : 0.904672 s : 0.904672 pz : 0.006258 p : 0.058571 px : 0.039989 py : 0.012325 --------------------------------- LOEWDIN BOND ORDERS (THRESH 0.050000) --------------------------------- B( 0-C , 1-C ) : 1.7423 B( 0-C , 2-N ) : 1.1639 B( 0-C , 3-C ) : 0.0697 B( 0-C , 4-C ) : 1.0820 B( 0-C , 5-S ) : 0.0548 B( 0-C , 7-O ) : 0.0506 B( 1-C , 2-N ) : 0.0678 B( 1-C , 4-C ) : 0.0671 B( 1-C , 5-S ) : 1.0517 B( 1-C , 6-O ) : 0.0674 B( 1-C , 7-O ) : 0.0829 B( 1-C , 21-H ) : 0.9603 B( 2-N , 3-C ) : 1.0974 B( 2-N , 4-C ) : 0.0615 B( 2-N , 22-H ) : 0.9779 B( 3-C , 23-H ) : 0.9556 B( 3-C , 24-H ) : 0.9495 B( 3-C , 25-H ) : 0.9635 B( 4-C , 26-H ) : 0.9372 B( 4-C , 27-H ) : 0.9513 B( 4-C , 28-H ) : 0.9504 B( 5-S , 6-O ) : 1.3845 B( 5-S , 7-O ) : 1.3516 B( 5-S , 8-N ) : 1.0250 B( 5-S , 9-C ) : 0.0547 B( 5-S , 10-C ) : 0.0582 B( 6-O , 7-O ) : 0.1636 B( 6-O , 8-N ) : 0.0857 B( 6-O , 33-H ) : 0.0707 B( 7-O , 8-N ) : 0.1207 B( 7-O , 29-H ) : 0.0733 B( 8-N , 9-C ) : 1.0877 B( 8-N , 10-C ) : 1.0837 B( 9-C , 10-C ) : 0.0677 B( 9-C , 29-H ) : 0.9425 B( 9-C , 30-H ) : 0.9490 B( 9-C , 31-H ) : 0.9658 B( 10-C , 32-H ) : 0.9499 B( 10-C , 33-H ) : 0.9419 B( 10-C , 34-H ) : 0.9623 B( 11-C , 12-C ) : 2.3271 B( 11-C , 13-C ) : 0.0942 B( 11-C , 14-C ) : 1.2251 B( 11-C , 15-O ) : 0.2684 B( 11-C , 16-O ) : 0.1579 B( 11-C , 17-O ) : 0.0777 B( 12-C , 13-C ) : 1.2475 B( 12-C , 14-C ) : 0.0818 B( 12-C , 15-O ) : 0.2621 B( 12-C , 16-O ) : 0.0873 B( 12-C , 18-O ) : 0.0688 B( 13-C , 16-O ) : 1.8959 B( 13-C , 18-O ) : 1.1772 B( 13-C , 20-C ) : 0.0637 B( 14-C , 15-O ) : 1.7322 B( 14-C , 17-O ) : 1.3130 B( 14-C , 19-C ) : 0.0634 B( 15-O , 16-O ) : 0.0569 B( 15-O , 17-O ) : 0.1662 B( 16-O , 18-O ) : 0.1205 B( 17-O , 19-C ) : 1.0544 B( 18-O , 20-C ) : 1.0644 B( 19-C , 35-H ) : 0.9739 B( 19-C , 36-H ) : 0.9720 B( 19-C , 37-H ) : 0.9657 B( 20-C , 38-H ) : 0.9695 B( 20-C , 39-H ) : 0.9726 B( 20-C , 40-H ) : 0.9737 ---------------------------------- LOEWDIN ORBITAL POPULATIONS PER MO ---------------------------------- THRESHOLD FOR PRINTING IS 0.1% 0 1 2 3 4 5 -89.04130 -19.24513 -19.18285 -19.17677 -19.15556 -19.09938 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 5S 1s 97.4 0.0 0.0 0.0 0.0 0.0 5S 2s 2.5 0.0 0.0 0.0 0.0 0.0 6O 1s 0.0 0.0 0.0 0.0 0.0 95.8 6O 2s 0.0 0.0 0.0 0.0 0.0 3.9 6O 3s 0.0 0.0 0.0 0.0 0.0 0.2 15O 1s 0.0 0.0 0.0 95.8 0.0 0.0 15O 2s 0.0 0.0 0.0 3.9 0.0 0.0 15O 3s 0.0 0.0 0.0 0.2 0.0 0.0 16O 1s 0.0 0.0 0.0 0.0 95.8 0.0 16O 2s 0.0 0.0 0.0 0.0 3.9 0.0 16O 3s 0.0 0.0 0.0 0.0 0.2 0.0 17O 1s 0.0 95.8 0.0 0.0 0.0 0.0 17O 2s 0.0 3.9 0.0 0.0 0.0 0.0 17O 3s 0.0 0.2 0.0 0.0 0.0 0.0 18O 1s 0.0 0.0 95.8 0.0 0.0 0.0 18O 2s 0.0 0.0 3.9 0.0 0.0 0.0 18O 3s 0.0 0.0 0.2 0.0 0.0 0.0 6 7 8 9 10 11 -19.09530 -14.36945 -14.32903 -10.40502 -10.37663 -10.32651 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 2N 1s 0.0 0.0 95.8 0.0 0.0 0.0 2N 2s 0.0 0.0 3.8 0.0 0.0 0.0 2N 3s 0.0 0.0 0.2 0.0 0.0 0.0 7O 1s 95.8 0.0 0.0 0.0 0.0 0.0 7O 2s 3.9 0.0 0.0 0.0 0.0 0.0 7O 3s 0.2 0.0 0.0 0.0 0.0 0.0 8N 1s 0.0 95.8 0.0 0.0 0.0 0.0 8N 2s 0.0 3.8 0.0 0.0 0.0 0.0 8N 3s 0.0 0.2 0.0 0.0 0.0 0.0 11C 1s 0.0 0.0 0.0 0.0 0.0 96.0 11C 2s 0.0 0.0 0.0 0.0 0.0 3.5 11C 3s 0.0 0.0 0.0 0.0 0.0 0.2 12C 2py 0.0 0.0 0.0 0.0 0.1 0.1 13C 1s 0.0 0.0 0.0 0.0 96.0 0.0 13C 2s 0.0 0.0 0.0 0.0 3.5 0.0 13C 3s 0.0 0.0 0.0 0.0 0.2 0.0 14C 1s 0.0 0.0 0.0 96.0 0.0 0.0 14C 2s 0.0 0.0 0.0 3.5 0.0 0.0 14C 3s 0.0 0.0 0.0 0.2 0.0 0.0 12 13 14 15 16 17 -10.28683 -10.28604 -10.28147 -10.26638 -10.25017 -10.22446 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0C 1s 95.9 0.0 0.0 0.0 0.0 0.0 0C 2s 3.5 0.0 0.0 0.0 0.0 0.0 0C 3s 0.2 0.0 0.0 0.0 0.0 0.0 1C 1s 0.0 0.0 0.0 0.0 96.0 0.0 1C 2s 0.0 0.0 0.0 0.0 3.6 0.0 1C 3s 0.0 0.0 0.0 0.0 0.2 0.0 2N 2py 0.1 0.0 0.0 0.0 0.0 0.0 4C 1s 0.0 0.0 0.0 0.0 0.0 95.9 4C 2s 0.0 0.0 0.0 0.0 0.0 3.5 4C 3s 0.0 0.0 0.0 0.0 0.0 0.2 12C 1s 0.0 96.0 0.0 0.0 0.0 0.0 12C 2s 0.0 3.5 0.0 0.0 0.0 0.0 12C 3s 0.0 0.2 0.0 0.0 0.0 0.0 13C 2py 0.0 0.1 0.0 0.0 0.0 0.0 19C 1s 0.0 0.0 95.9 0.0 0.0 0.0 19C 2s 0.0 0.0 3.6 0.0 0.0 0.0 19C 3s 0.0 0.0 0.2 0.0 0.0 0.0 20C 1s 0.0 0.0 0.0 95.9 0.0 0.0 20C 2s 0.0 0.0 0.0 3.6 0.0 0.0 20C 3s 0.0 0.0 0.0 0.2 0.0 0.0 18 19 20 21 22 23 -10.22394 -10.22235 -10.21837 -8.10828 -6.07648 -6.07510 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 1C 2px 0.0 0.0 0.0 0.1 0.0 0.0 3C 1s 0.0 0.0 95.9 0.0 0.0 0.0 3C 2s 0.0 0.0 3.5 0.0 0.0 0.0 3C 3s 0.0 0.0 0.2 0.0 0.0 0.0 5S 1s 0.0 0.0 0.0 2.5 0.0 0.0 5S 2s 0.0 0.0 0.0 88.0 0.0 0.0 5S 3s 0.0 0.0 0.0 8.2 0.0 0.0 5S 4s 0.0 0.0 0.0 0.9 0.0 0.0 5S 1pz 0.0 0.0 0.0 0.0 25.1 3.3 5S 1px 0.0 0.0 0.0 0.0 38.7 30.6 5S 1py 0.0 0.0 0.0 0.0 31.1 60.9 5S 2pz 0.0 0.0 0.0 0.0 1.3 0.2 5S 2px 0.0 0.0 0.0 0.0 2.1 1.6 5S 2py 0.0 0.0 0.0 0.0 1.6 3.2 9C 1s 95.9 0.0 0.0 0.0 0.0 0.0 9C 2s 3.5 0.0 0.0 0.0 0.0 0.0 9C 3s 0.2 0.0 0.0 0.0 0.0 0.0 10C 1s 0.0 95.9 0.0 0.0 0.0 0.0 10C 2s 0.0 3.5 0.0 0.0 0.0 0.0 10C 3s 0.0 0.2 0.0 0.0 0.0 0.0 24 25 26 27 28 29 -6.07450 -1.06572 -1.02184 -0.98343 -0.96121 -0.91390 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0C 3s 0.0 0.0 0.0 0.1 0.0 0.0 0C 2px 0.0 0.0 0.0 0.1 0.0 0.0 1C 2s 0.0 0.0 0.0 0.6 0.0 0.0 1C 3s 0.0 0.0 0.0 1.2 0.0 0.0 1C 1px 0.0 0.0 0.0 0.2 0.0 0.0 1C 2px 0.0 0.0 0.0 1.4 0.0 0.0 1C 2py 0.0 0.0 0.0 0.5 0.0 0.0 5S 2s 0.0 0.0 0.0 2.6 0.0 0.0 5S 3s 0.0 0.0 0.0 13.4 0.0 0.0 5S 4s 0.0 0.0 0.0 13.0 0.0 0.0 5S 1pz 66.5 0.0 0.0 0.0 0.0 0.0 5S 1px 25.6 0.0 0.0 0.0 0.0 0.0 5S 1py 2.8 0.0 0.0 0.0 0.0 0.0 5S 2pz 3.5 0.0 0.0 0.0 0.0 0.0 5S 2px 1.4 0.0 0.0 0.2 0.0 0.0 5S 2py 0.2 0.0 0.0 0.0 0.0 0.0 5S 3pz 0.1 0.0 0.0 0.1 0.0 0.0 5S 3px 0.0 0.0 0.0 0.9 0.0 0.0 5S 1dxy 0.0 0.0 0.0 0.1 0.0 0.0 6O 1s 0.0 0.0 0.0 0.2 0.0 0.0 6O 2s 0.0 0.0 0.0 3.3 0.0 0.0 6O 3s 0.0 0.0 0.0 3.8 0.0 0.0 6O 1py 0.0 0.0 0.0 0.3 0.0 0.0 6O 2pz 0.0 0.0 0.0 0.2 0.0 0.0 6O 2py 0.0 0.0 0.0 0.8 0.0 0.0 7O 1s 0.0 0.0 0.0 0.2 0.0 0.0 7O 2s 0.0 0.0 0.0 3.3 0.0 0.0 7O 3s 0.0 0.0 0.0 3.8 0.0 0.0 7O 1pz 0.0 0.0 0.0 0.3 0.0 0.0 7O 2pz 0.0 0.0 0.0 1.0 0.0 0.0 8N 1s 0.0 0.0 0.0 1.0 0.0 0.0 8N 2s 0.0 0.0 0.0 12.1 0.0 0.0 8N 3s 0.0 0.0 0.0 11.2 0.0 0.0 8N 1pz 0.0 0.0 0.0 0.5 0.0 0.0 8N 1py 0.0 0.0 0.0 0.4 0.0 0.0 8N 2pz 0.0 0.0 0.0 1.0 0.0 0.0 8N 2px 0.0 0.0 0.0 0.2 0.0 0.0 8N 2py 0.0 0.0 0.0 0.8 0.0 0.0 9C 1s 0.0 0.0 0.0 0.1 0.0 0.0 9C 2s 0.0 0.0 0.0 1.5 0.0 0.0 9C 3s 0.0 0.0 0.0 2.1 0.0 0.0 9C 1pz 0.0 0.0 0.0 0.3 0.0 0.0 9C 1px 0.0 0.0 0.0 0.2 0.0 0.0 9C 1py 0.0 0.0 0.0 0.4 0.0 0.0 9C 2pz 0.0 0.0 0.0 0.7 0.0 0.0 9C 2px 0.0 0.0 0.0 0.7 0.0 0.0 9C 2py 0.0 0.0 0.0 1.5 0.0 0.0 10C 1s 0.0 0.0 0.0 0.1 0.0 0.0 10C 2s 0.0 0.0 0.0 1.4 0.0 0.0 10C 3s 0.0 0.0 0.0 2.1 0.0 0.0 10C 1pz 0.0 0.0 0.0 0.2 0.0 0.0 10C 1px 0.0 0.0 0.0 0.4 0.0 0.0 10C 1py 0.0 0.0 0.0 0.3 0.0 0.0 10C 2pz 0.0 0.0 0.0 0.7 0.0 0.0 10C 2px 0.0 0.0 0.0 1.7 0.0 0.0 10C 2py 0.0 0.0 0.0 0.6 0.0 0.0 11C 1s 0.0 0.0 0.0 0.0 0.1 0.0 11C 2s 0.0 0.1 0.0 0.0 1.1 0.0 11C 3s 0.0 0.4 0.0 0.0 2.0 0.0 11C 1py 0.0 0.1 0.0 0.0 0.6 0.0 11C 2px 0.0 0.0 0.0 0.0 0.4 0.0 11C 2py 0.0 0.7 0.0 0.0 2.8 0.1 12C 2s 0.0 0.0 0.2 0.0 0.0 0.3 12C 3s 0.0 0.0 0.5 0.0 0.1 0.6 12C 1py 0.0 0.0 0.1 0.0 0.0 0.1 12C 2py 0.0 0.0 1.0 0.0 0.2 0.9 13C 1s 0.0 0.0 0.4 0.0 0.0 0.3 13C 2s 0.0 0.0 4.9 0.0 0.0 4.5 13C 3s 0.0 0.0 5.8 0.0 0.0 4.3 13C 1px 0.0 0.0 1.2 0.0 0.0 4.2 13C 1py 0.0 0.0 0.6 0.0 0.0 0.3 13C 2px 0.0 0.0 2.7 0.0 0.0 8.5 13C 2py 0.0 0.0 1.5 0.0 0.0 0.6 13C 1dz2 0.0 0.0 0.3 0.0 0.0 0.1 13C 1dx2y2 0.0 0.0 0.1 0.0 0.0 0.1 13C 1dxy 0.0 0.0 0.2 0.0 0.0 0.7 14C 1s 0.0 0.4 0.0 0.0 0.4 0.0 14C 2s 0.0 4.6 0.0 0.0 5.0 0.0 14C 3s 0.0 5.2 0.0 0.0 4.8 0.0 14C 1pz 0.0 0.0 0.0 0.0 0.2 0.0 14C 1px 0.0 0.5 0.0 0.0 4.5 0.0 14C 1py 0.0 1.4 0.0 0.0 0.3 0.0 14C 2pz 0.0 0.0 0.0 0.0 0.3 0.0 14C 2px 0.0 1.1 0.0 0.0 8.4 0.0 14C 2py 0.0 3.3 0.0 0.0 0.5 0.0 14C 1dz2 0.0 0.2 0.0 0.0 0.2 0.0 14C 1dx2y2 0.0 0.0 0.0 0.0 0.4 0.0 14C 1dxy 0.0 0.5 0.0 0.0 0.0 0.0 15O 1s 0.0 0.1 0.0 0.0 2.1 0.0 15O 2s 0.0 0.9 0.0 0.0 31.0 0.0 15O 3s 0.0 1.0 0.0 0.0 25.6 0.0 15O 1px 0.0 0.1 0.0 0.0 1.6 0.0 15O 2px 0.0 0.3 0.0 0.0 1.3 0.0 16O 1s 0.0 0.0 0.1 0.0 0.0 2.3 16O 2s 0.0 0.0 1.2 0.0 0.0 34.6 16O 3s 0.0 0.0 1.4 0.0 0.0 28.3 16O 1px 0.0 0.0 0.1 0.0 0.0 1.1 16O 1py 0.0 0.0 0.0 0.0 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0.0 0.0 0.4 0.0 348 349 350 351 352 353 2.67081 2.67621 2.68315 2.70022 2.70222 2.70713 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 2s 0.0 0.0 0.2 0.1 0.1 0.0 0C 3s 0.0 0.0 0.3 0.2 0.1 0.0 0C 1dz2 0.0 0.0 1.0 0.3 0.2 0.0 0C 1dyz 0.0 0.0 0.0 0.1 0.1 0.1 0C 1dx2y2 0.0 0.0 1.0 0.2 0.2 0.1 0C 1dxy 0.1 0.0 0.0 0.7 0.6 0.3 1C 2s 0.1 0.0 0.1 0.6 0.7 0.3 1C 3s 0.0 0.0 0.2 0.4 0.4 0.0 1C 1py 0.1 0.0 0.0 0.7 0.6 0.3 1C 2py 0.0 0.0 0.0 0.1 0.1 0.2 1C 1dz2 0.1 0.0 0.6 1.7 1.6 0.4 1C 1dx2y2 0.2 0.0 0.0 1.9 1.9 1.0 1C 1dxy 0.0 0.0 1.0 0.4 0.5 0.2 2N 3s 0.0 0.0 0.0 0.0 0.1 0.0 2N 2py 0.0 0.0 0.1 0.2 0.1 0.0 2N 1dz2 0.1 0.0 0.3 2.0 1.5 0.5 2N 1dxz 0.0 0.0 0.3 0.7 0.1 0.1 2N 1dyz 0.0 0.0 0.5 0.8 0.4 0.2 2N 1dx2y2 0.1 0.0 0.6 2.4 2.0 0.4 2N 1dxy 0.0 0.0 0.6 2.8 1.0 0.9 3C 1px 0.0 0.0 0.0 0.1 0.2 0.1 3C 1py 0.0 0.0 0.1 0.3 0.1 0.0 3C 1dz2 0.0 0.0 0.3 0.7 0.5 0.2 3C 1dxz 0.1 0.0 0.0 0.5 1.3 0.4 3C 1dyz 0.0 0.0 0.1 0.4 0.6 0.4 3C 1dx2y2 0.1 0.0 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0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 1dyz 0.0 0.0 0.0 1.6 0.0 0.0 0C 1dx2y2 0.1 0.0 0.0 3.5 0.0 0.0 0C 1dxy 0.2 0.0 0.2 0.2 0.0 0.0 1C 2s 0.1 0.0 0.0 0.2 0.0 0.0 1C 1py 0.1 0.0 0.0 0.1 0.0 0.0 1C 2px 0.2 0.0 0.2 0.0 0.0 0.0 1C 1dz2 0.1 0.0 0.1 0.2 0.0 0.0 1C 1dx2y2 0.6 0.0 0.1 2.3 0.0 0.0 1C 1dxy 0.0 0.0 0.4 0.6 0.0 0.0 2N 2s 0.0 0.0 0.0 0.1 0.0 0.0 2N 3s 0.0 0.0 0.0 0.2 0.0 0.0 2N 2px 0.0 0.0 0.0 0.2 0.0 0.0 2N 1dz2 0.0 0.0 0.1 5.8 0.0 0.0 2N 1dxz 0.0 0.0 0.0 0.7 0.0 0.0 2N 1dyz 0.0 0.0 0.1 6.0 0.1 0.0 2N 1dx2y2 0.1 0.0 0.0 4.1 0.0 0.0 2N 1dxy 0.0 0.0 0.0 0.2 0.0 0.0 3C 1pz 0.1 0.0 0.0 0.8 0.0 0.0 3C 1px 0.2 0.0 0.0 1.8 0.0 0.0 3C 1py 0.0 0.0 0.1 0.5 0.0 0.0 3C 2pz 0.0 0.0 0.0 0.3 0.0 0.0 3C 2px 0.0 0.0 0.0 0.3 0.0 0.0 3C 2py 0.0 0.0 0.0 0.2 0.0 0.0 3C 1dz2 0.4 0.0 0.2 1.0 0.0 0.0 3C 1dxz 0.0 0.0 0.0 2.0 0.0 0.0 3C 1dyz 0.0 0.0 0.6 0.7 0.0 0.0 3C 1dx2y2 1.1 0.0 0.0 19.7 0.4 0.0 3C 1dxy 0.1 0.0 0.0 4.4 0.1 0.0 4C 1px 0.2 0.0 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1.8 0.0 0.2 0.0 1.2 0.0 32H 1py 0.6 0.0 0.0 0.0 0.0 0.0 33H 1s 0.7 0.0 0.0 0.0 0.2 0.0 33H 1px 0.2 0.0 0.0 0.0 0.0 0.1 33H 1py 1.5 0.0 0.0 0.0 0.8 0.0 34H 1s 1.8 0.0 0.0 0.0 0.0 0.1 34H 2s 0.1 0.0 0.0 0.0 0.0 0.0 34H 1pz 3.5 0.0 0.0 0.0 0.1 0.1 34H 1py 0.3 0.0 0.0 0.0 0.0 0.0 38H 1pz 0.0 0.0 0.0 0.2 0.0 0.0 390 391 392 393 394 395 3.11182 3.13604 3.14283 3.25645 3.26181 3.28594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0C 2s 0.0 0.6 0.0 0.2 0.0 0.0 0C 3s 0.0 0.8 0.0 0.1 0.0 0.0 0C 1py 0.0 1.4 0.0 0.3 0.1 0.0 0C 2py 0.0 1.4 0.0 0.1 0.0 0.0 0C 1dz2 0.0 1.7 0.0 0.3 0.1 0.0 0C 1dyz 0.0 0.2 0.0 0.1 0.0 0.0 0C 1dx2y2 0.0 11.1 0.0 1.5 0.3 0.0 0C 1dxy 0.0 0.1 0.0 0.1 0.0 0.0 1C 1dx2y2 0.0 1.1 0.0 0.2 0.0 0.0 1C 1dxy 0.0 0.6 0.0 0.1 0.0 0.0 2N 2s 0.0 0.0 0.0 0.7 0.1 0.0 2N 3s 0.0 0.6 0.0 0.2 0.0 0.0 2N 1pz 0.0 0.3 0.0 1.5 0.3 0.0 2N 1px 0.0 0.0 0.0 0.3 0.0 0.0 2N 1py 0.0 0.4 0.0 0.3 0.1 0.0 2N 2pz 0.0 1.1 0.0 2.5 0.5 0.0 2N 2px 0.0 0.3 0.0 0.3 0.1 0.0 2N 2py 0.0 2.8 0.0 0.9 0.2 0.0 2N 1dz2 0.0 13.0 0.0 9.1 1.9 0.0 2N 1dxz 0.1 9.8 0.0 22.2 4.2 0.0 2N 1dyz 0.1 5.1 0.0 9.9 1.9 0.0 2N 1dx2y2 0.0 22.1 0.1 3.7 0.9 0.0 2N 1dxy 0.0 0.7 0.0 1.8 0.3 0.0 3C 3s 0.0 0.3 0.0 0.0 0.0 0.0 3C 1pz 0.0 1.6 0.0 0.2 0.0 0.0 3C 1px 0.0 0.2 0.0 0.2 0.0 0.0 3C 1py 0.0 0.2 0.0 0.0 0.0 0.0 3C 2pz 0.0 0.6 0.0 0.1 0.0 0.0 3C 2py 0.0 0.2 0.0 0.0 0.0 0.0 3C 1dz2 0.1 2.6 0.0 0.6 0.1 0.0 3C 1dxz 0.0 2.6 0.0 0.6 0.2 0.0 3C 1dyz 0.0 4.1 0.0 0.8 0.0 0.0 3C 1dx2y2 0.0 0.4 0.0 0.0 0.1 0.0 3C 1dxy 0.0 1.3 0.0 0.5 0.1 0.0 4C 2py 0.0 0.1 0.0 0.0 0.0 0.0 4C 1dyz 0.0 0.3 0.0 0.0 0.0 0.0 4C 1dxy 0.0 1.0 0.0 0.1 0.0 0.0 5S 3py 0.0 0.1 0.0 0.0 0.0 0.0 6O 3s 0.0 0.2 0.0 0.0 0.0 0.0 6O 2py 0.0 0.1 0.0 0.0 0.0 0.0 6O 1dz2 0.0 0.2 0.0 0.0 0.0 0.0 6O 1dyz 0.0 1.7 0.0 0.0 0.0 0.0 6O 1dx2y2 0.0 0.5 0.0 0.0 0.0 0.0 7O 1dz2 0.1 0.2 0.0 0.1 0.0 0.0 7O 1dxz 0.0 0.0 0.0 0.2 0.0 0.0 7O 1dyz 0.0 0.2 0.0 0.0 0.0 0.0 11C 2s 0.1 0.0 0.3 0.0 0.0 0.0 11C 3s 0.2 0.0 0.6 0.0 0.0 0.0 11C 2py 0.0 0.0 0.0 0.0 0.1 0.0 11C 1dz2 0.4 0.0 0.9 0.0 0.1 0.0 11C 1dx2y2 1.4 0.1 3.4 0.0 0.0 0.1 11C 1dxy 0.1 0.0 0.0 0.0 0.0 0.1 12C 2s 0.0 0.0 0.3 0.0 0.0 0.0 12C 3s 0.2 0.0 0.3 0.0 0.0 0.0 12C 1dz2 0.2 0.0 1.2 0.0 0.0 0.0 12C 1dx2y2 0.4 0.0 4.3 0.0 0.0 0.3 12C 1dxy 0.2 0.0 0.0 0.0 0.0 0.5 13C 2s 0.5 0.0 0.0 0.0 0.0 1.1 13C 3s 0.2 0.0 0.0 0.0 0.0 0.4 13C 1px 0.1 0.0 0.1 0.0 0.0 1.3 13C 1py 0.1 0.0 0.3 0.0 0.0 0.8 13C 2py 0.0 0.0 0.1 0.0 0.0 0.1 13C 1dz2 1.1 0.0 0.0 0.0 0.0 2.5 13C 1dxz 0.5 0.0 0.2 0.0 0.0 0.0 13C 1dx2y2 1.0 0.0 5.5 0.0 0.0 4.2 13C 1dxy 1.1 0.0 0.9 0.0 0.1 6.5 14C 2s 0.5 0.0 0.5 0.3 1.3 0.0 14C 3s 0.2 0.0 0.2 0.1 0.5 0.0 14C 1px 0.0 0.0 0.1 0.1 0.6 0.0 14C 1py 0.0 0.0 0.0 0.0 0.3 0.0 14C 1dz2 1.6 0.0 1.6 0.5 2.4 0.0 14C 1dxz 0.1 0.0 0.2 0.1 0.7 0.0 14C 1dx2y2 0.5 0.0 0.3 1.2 5.6 0.1 14C 1dxy 0.4 0.0 0.3 0.1 0.9 0.1 15O 2s 0.1 0.0 0.1 0.0 0.2 0.0 15O 3s 0.3 0.0 0.4 0.5 2.8 0.0 15O 2px 0.1 0.0 0.2 0.3 1.5 0.0 15O 1dz2 0.9 0.0 1.2 1.6 7.8 0.1 15O 1dxz 0.3 0.0 0.3 0.7 3.4 0.0 15O 1dx2y2 2.2 0.0 3.2 5.3 23.8 0.0 15O 1dxy 0.2 0.0 0.6 0.6 3.7 0.0 16O 2s 0.0 0.0 0.0 0.0 0.0 0.4 16O 3s 0.1 0.0 0.0 0.0 0.0 4.5 16O 2px 0.0 0.0 0.1 0.0 0.0 2.0 16O 2py 0.1 0.0 0.1 0.0 0.0 0.7 16O 1dz2 0.5 0.0 0.0 0.0 0.1 14.7 16O 1dyz 0.1 0.0 0.0 0.0 0.0 0.0 16O 1dx2y2 0.3 0.0 4.7 0.0 0.1 10.7 16O 1dxy 2.5 0.0 1.9 0.0 0.4 38.6 17O 2s 0.1 0.0 0.1 0.0 0.0 0.0 17O 3s 1.8 0.0 1.7 0.0 0.0 0.0 17O 2px 0.1 0.0 0.5 0.1 0.7 0.0 17O 2py 0.1 0.0 0.1 0.1 0.3 0.0 17O 1dz2 12.3 0.1 11.6 0.0 0.0 0.0 17O 1dxz 1.6 0.0 1.7 0.1 0.7 0.0 17O 1dyz 0.0 0.0 0.1 0.0 0.0 0.0 17O 1dx2y2 7.8 0.1 9.8 3.1 16.3 0.5 17O 1dxy 1.1 0.0 0.0 0.6 3.7 0.1 18O 2s 0.2 0.0 0.1 0.0 0.0 0.0 18O 3s 2.8 0.0 1.2 0.0 0.0 0.1 18O 2pz 0.3 0.0 0.3 0.0 0.0 0.2 18O 2py 0.0 0.0 0.1 0.0 0.0 0.1 18O 1dz2 2.4 0.0 3.3 0.0 0.0 3.8 18O 1dxz 10.7 0.0 5.8 0.0 0.0 0.7 18O 1dyz 3.7 0.0 1.9 0.0 0.0 0.3 18O 1dx2y2 3.6 0.0 0.0 0.0 0.0 1.9 18O 1dxy 18.0 0.0 14.4 0.0 0.0 0.3 19C 1px 0.6 0.0 0.8 0.1 0.4 0.0 19C 2px 0.0 0.0 0.0 0.0 0.1 0.0 19C 1dz2 1.1 0.0 1.2 0.1 0.3 0.0 19C 1dxz 0.4 0.0 0.5 0.0 0.1 0.0 19C 1dyz 0.1 0.0 0.1 0.0 0.2 0.0 19C 1dx2y2 0.9 0.0 1.8 0.2 1.1 0.0 19C 1dxy 1.6 0.0 1.7 0.3 1.7 0.0 20C 1pz 0.7 0.0 0.5 0.0 0.0 0.2 20C 1dz2 5.4 0.0 3.4 0.0 0.0 0.7 20C 1dxz 0.1 0.0 0.2 0.0 0.0 0.2 20C 1dyz 0.0 0.0 0.0 0.0 0.0 0.2 21H 1s 0.0 0.1 0.0 0.0 0.0 0.0 21H 1py 0.0 0.1 0.0 0.0 0.0 0.0 22H 1s 0.0 0.1 0.0 9.2 1.9 0.0 22H 2s 0.0 0.0 0.0 0.3 0.1 0.0 22H 1pz 0.0 0.3 0.0 8.0 1.5 0.0 22H 1px 0.0 0.0 0.0 2.5 0.5 0.0 22H 1py 0.0 0.1 0.0 1.4 0.3 0.0 23H 1s 0.0 0.4 0.0 0.1 0.0 0.0 23H 1pz 0.0 0.5 0.0 0.0 0.0 0.0 23H 1py 0.1 0.5 0.0 0.1 0.0 0.0 24H 1s 0.0 0.3 0.0 0.1 0.0 0.0 24H 1pz 0.0 0.7 0.0 0.4 0.0 0.0 25H 1px 0.0 0.0 0.0 0.1 0.1 0.0 27H 1s 0.0 0.1 0.0 0.0 0.0 0.0 27H 1px 0.0 0.1 0.0 0.0 0.0 0.0 27H 1py 0.0 0.3 0.0 0.0 0.0 0.0 36H 1s 0.1 0.0 0.1 0.0 0.2 0.0 36H 1py 0.1 0.0 0.1 0.0 0.1 0.0 37H 1px 0.1 0.0 0.1 0.0 0.0 0.0 38H 1pz 0.2 0.0 0.1 0.0 0.0 0.0 39H 1s 0.1 0.0 0.1 0.0 0.0 0.0 39H 1pz 0.2 0.0 0.1 0.0 0.0 0.0 396 397 3.36577 3.42532 0.00000 0.00000 -------- -------- 11C 2s 0.0 0.3 11C 3s 0.0 0.2 11C 1dz2 0.0 1.6 11C 1dyz 0.0 0.1 11C 1dx2y2 0.0 3.9 12C 2s 0.0 0.2 12C 3s 0.0 0.2 12C 1py 0.0 0.1 12C 1dz2 0.0 0.5 12C 1dx2y2 0.0 1.6 12C 1dxy 0.3 0.0 13C 2s 0.3 0.0 13C 3s 0.7 0.0 13C 1px 1.4 0.0 13C 1py 0.2 0.1 13C 2px 0.6 0.0 13C 2py 0.1 0.0 13C 1dz2 1.3 0.0 13C 1dx2y2 0.9 0.6 13C 1dxy 7.4 0.2 14C 2s 0.0 0.3 14C 3s 0.0 0.4 14C 1px 0.0 1.1 14C 2px 0.0 0.8 14C 2py 0.0 0.2 14C 1dz2 0.0 1.1 14C 1dyz 0.0 0.3 14C 1dx2y2 0.3 8.3 14C 1dxy 0.1 7.9 15O 2s 0.0 0.1 15O 3s 0.0 1.5 15O 2px 0.0 0.9 15O 1dz2 0.1 1.8 15O 1dxz 0.0 1.0 15O 1dx2y2 0.3 10.6 15O 1dxy 0.0 0.1 16O 3s 0.2 0.0 16O 2px 0.1 0.0 16O 1dz2 0.4 0.0 16O 1dx2y2 2.0 0.2 16O 1dxy 0.9 0.0 17O 3s 0.0 0.6 17O 2px 0.1 3.2 17O 2py 0.0 0.6 17O 1dz2 0.0 1.5 17O 1dxz 0.0 0.1 17O 1dyz 0.0 0.4 17O 1dx2y2 0.1 6.5 17O 1dxy 0.9 33.6 18O 3s 0.3 0.0 18O 2pz 1.5 0.0 18O 2px 3.0 0.1 18O 2py 0.9 0.0 18O 1dz2 39.8 0.7 18O 1dxz 3.9 0.0 18O 1dyz 1.5 0.0 18O 1dx2y2 5.9 0.0 18O 1dxy 13.7 0.7 19C 3s 0.0 0.2 19C 1px 0.0 0.5 19C 2px 0.0 0.2 19C 1dz2 0.0 0.3 19C 1dxz 0.0 0.3 19C 1dx2y2 0.1 2.7 20C 3s 0.3 0.0 20C 1pz 1.1 0.0 20C 1px 0.2 0.0 20C 2pz 0.3 0.0 20C 2px 0.2 0.0 20C 1dz2 4.1 0.1 20C 1dxz 2.3 0.0 20C 1dyz 0.7 0.0 36H 1px 0.0 0.1 40H 1s 0.2 0.0 40H 1pz 0.1 0.0 40H 1px 0.3 0.0 ------------------------------------------ LOEWDIN REDUCED ORBITAL POPULATIONS PER MO ------------------------------------------- THRESHOLD FOR PRINTING IS 0.1% 0 1 2 3 4 5 -89.04130 -19.24513 -19.18285 -19.17677 -19.15556 -19.09938 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 5 S s 100.0 0.0 0.0 0.0 0.0 0.0 6 O s 0.0 0.0 0.0 0.0 0.0 100.0 15 O s 0.0 0.0 0.0 100.0 0.0 0.0 16 O s 0.0 0.0 0.0 0.0 100.0 0.0 17 O s 0.0 99.9 0.0 0.0 0.0 0.0 18 O s 0.0 0.0 99.9 0.0 0.0 0.0 6 7 8 9 10 11 -19.09530 -14.36945 -14.32903 -10.40502 -10.37663 -10.32651 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 2 N s 0.0 0.0 99.8 0.0 0.0 0.0 7 O s 100.0 0.0 0.0 0.0 0.0 0.0 8 N s 0.0 99.8 0.0 0.0 0.0 0.0 11 C s 0.0 0.0 0.0 0.0 0.0 99.8 12 C py 0.0 0.0 0.0 0.0 0.1 0.1 13 C s 0.0 0.0 0.0 0.0 99.7 0.0 14 C s 0.0 0.0 0.0 99.7 0.0 0.0 12 13 14 15 16 17 -10.28683 -10.28604 -10.28147 -10.26638 -10.25017 -10.22446 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 99.6 0.0 0.0 0.0 0.0 0.0 1 C s 0.0 0.0 0.0 0.0 99.7 0.0 2 N py 0.1 0.0 0.0 0.0 0.0 0.0 4 C s 0.0 0.0 0.0 0.0 0.0 99.6 12 C s 0.0 99.8 0.0 0.0 0.0 0.0 13 C py 0.0 0.1 0.0 0.0 0.0 0.0 19 C s 0.0 0.0 99.7 0.0 0.0 0.0 20 C s 0.0 0.0 0.0 99.7 0.0 0.0 18 19 20 21 22 23 -10.22394 -10.22235 -10.21837 -8.10828 -6.07648 -6.07510 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 1 C px 0.0 0.0 0.0 0.1 0.0 0.0 3 C s 0.0 0.0 99.6 0.0 0.0 0.0 5 S s 0.0 0.0 0.0 99.6 0.0 0.0 5 S pz 0.0 0.0 0.0 0.0 26.4 3.5 5 S px 0.0 0.0 0.0 0.0 40.8 32.3 5 S py 0.0 0.0 0.0 0.0 32.8 64.2 9 C s 99.6 0.0 0.0 0.0 0.0 0.0 10 C s 0.0 99.6 0.0 0.0 0.0 0.0 24 25 26 27 28 29 -6.07450 -1.06572 -1.02184 -0.98343 -0.96121 -0.91390 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.2 0.0 0.0 0 C px 0.0 0.0 0.0 0.2 0.0 0.0 1 C s 0.0 0.0 0.0 1.9 0.0 0.0 1 C px 0.0 0.0 0.0 1.7 0.0 0.0 1 C py 0.0 0.0 0.0 0.6 0.0 0.0 5 S s 0.0 0.0 0.0 29.0 0.0 0.0 5 S pz 70.0 0.0 0.0 0.2 0.0 0.0 5 S px 27.0 0.0 0.0 1.2 0.0 0.0 5 S py 3.0 0.0 0.0 0.1 0.0 0.0 5 S dxy 0.0 0.0 0.0 0.1 0.0 0.0 6 O s 0.0 0.0 0.0 7.3 0.0 0.0 6 O pz 0.0 0.0 0.0 0.3 0.0 0.0 6 O py 0.0 0.0 0.0 1.1 0.0 0.0 7 O s 0.0 0.0 0.0 7.2 0.0 0.0 7 O pz 0.0 0.0 0.0 1.3 0.0 0.0 8 N s 0.0 0.0 0.0 24.3 0.0 0.0 8 N pz 0.0 0.0 0.0 1.5 0.0 0.0 8 N px 0.0 0.0 0.0 0.2 0.0 0.0 8 N py 0.0 0.0 0.0 1.2 0.0 0.0 9 C s 0.0 0.0 0.0 3.7 0.0 0.0 9 C pz 0.0 0.0 0.0 1.0 0.0 0.0 9 C px 0.0 0.0 0.0 0.9 0.0 0.0 9 C py 0.0 0.0 0.0 1.9 0.0 0.0 10 C s 0.0 0.0 0.0 3.6 0.0 0.0 10 C pz 0.0 0.0 0.0 0.9 0.0 0.0 10 C px 0.0 0.0 0.0 2.1 0.0 0.0 10 C py 0.0 0.0 0.0 0.9 0.0 0.0 11 C s 0.0 0.5 0.0 0.0 3.3 0.0 11 C px 0.0 0.0 0.0 0.0 0.4 0.0 11 C py 0.0 0.7 0.0 0.0 3.4 0.1 12 C s 0.0 0.0 0.7 0.0 0.2 0.9 12 C py 0.0 0.0 1.0 0.0 0.2 1.0 13 C s 0.0 0.0 11.1 0.0 0.0 9.1 13 C px 0.0 0.0 3.9 0.0 0.0 12.7 13 C py 0.0 0.0 2.2 0.0 0.0 1.0 13 C dz2 0.0 0.0 0.3 0.0 0.0 0.1 13 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.1 13 C dxy 0.0 0.0 0.2 0.0 0.0 0.7 14 C s 0.0 10.1 0.0 0.0 10.2 0.0 14 C pz 0.0 0.0 0.0 0.0 0.4 0.0 14 C px 0.0 1.5 0.0 0.0 12.9 0.0 14 C py 0.0 4.7 0.0 0.0 0.8 0.0 14 C dz2 0.0 0.2 0.0 0.0 0.2 0.0 14 C dx2y2 0.0 0.0 0.0 0.0 0.4 0.0 14 C dxy 0.0 0.5 0.0 0.0 0.0 0.0 15 O s 0.0 2.0 0.0 0.0 58.7 0.0 15 O px 0.0 0.4 0.0 0.0 2.9 0.0 15 O py 0.0 0.0 0.0 0.0 0.1 0.0 16 O s 0.0 0.0 2.7 0.0 0.0 65.3 16 O px 0.0 0.0 0.4 0.0 0.0 1.8 16 O py 0.0 0.0 0.1 0.0 0.0 0.6 17 O s 0.0 60.1 0.0 0.0 3.3 0.0 17 O px 0.0 0.2 0.0 0.0 0.7 0.0 17 O py 0.0 2.3 0.0 0.0 0.1 0.0 18 O s 0.0 0.0 57.7 0.0 0.0 4.1 18 O pz 0.0 0.0 1.4 0.0 0.0 0.3 18 O px 0.0 0.0 0.8 0.0 0.0 0.4 18 O py 0.0 0.0 0.3 0.0 0.0 0.1 19 C s 0.0 6.2 0.0 0.0 0.7 0.0 19 C pz 0.0 0.2 0.0 0.0 0.0 0.0 19 C px 0.0 6.8 0.0 0.0 0.3 0.0 19 C py 0.0 0.3 0.0 0.0 0.1 0.0 19 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 19 C dx2y2 0.0 0.4 0.0 0.0 0.0 0.0 20 C s 0.0 0.0 6.6 0.0 0.0 0.8 20 C pz 0.0 0.0 6.0 0.0 0.0 0.5 20 C px 0.0 0.0 0.8 0.0 0.0 0.0 20 C py 0.0 0.0 0.3 0.0 0.0 0.0 20 C dz2 0.0 0.0 0.4 0.0 0.0 0.0 20 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 21 H s 0.0 0.0 0.0 0.2 0.0 0.0 29 H s 0.0 0.0 0.0 1.0 0.0 0.0 30 H s 0.0 0.0 0.0 0.5 0.0 0.0 31 H s 0.0 0.0 0.0 0.4 0.0 0.0 32 H s 0.0 0.0 0.0 0.5 0.0 0.0 33 H s 0.0 0.0 0.0 1.1 0.0 0.0 34 H s 0.0 0.0 0.0 0.4 0.0 0.0 35 H s 0.0 0.7 0.0 0.0 0.1 0.0 36 H s 0.0 0.7 0.0 0.0 0.1 0.0 37 H s 0.0 0.8 0.0 0.0 0.1 0.0 38 H s 0.0 0.0 0.9 0.0 0.0 0.1 39 H s 0.0 0.0 0.8 0.0 0.0 0.1 40 H s 0.0 0.0 0.7 0.0 0.0 0.1 30 31 32 33 34 35 -0.90527 -0.89162 -0.85126 -0.77194 -0.73788 -0.73634 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 12.9 1.3 0.0 11.1 0.1 4.1 0 C px 0.0 0.2 0.0 0.3 0.1 5.8 0 C py 4.4 1.0 0.0 6.1 0.0 1.7 0 C dz2 0.2 0.0 0.0 0.1 0.0 0.0 0 C dx2y2 0.2 0.0 0.0 0.2 0.0 0.0 0 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 1 C s 2.1 0.3 0.0 20.0 0.1 2.9 1 C px 0.4 1.0 0.0 0.0 0.1 5.4 1 C py 0.8 0.1 0.0 0.5 0.0 0.1 1 C dz2 0.0 0.0 0.0 0.1 0.0 0.0 2 N s 33.6 5.6 0.0 3.1 0.0 1.0 2 N pz 0.3 0.1 0.0 0.3 0.0 0.2 2 N px 1.1 0.3 0.0 0.6 0.0 0.0 2 N py 1.0 0.1 0.0 2.3 0.0 1.0 3 C s 7.7 1.5 0.0 3.5 0.1 1.3 3 C pz 3.5 0.6 0.0 0.5 0.0 0.1 3 C px 0.8 0.1 0.0 0.1 0.0 0.1 3 C py 1.0 0.2 0.0 0.0 0.0 0.0 3 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 4 C s 1.8 0.3 0.0 9.0 0.3 18.5 4 C px 0.8 0.1 0.0 1.2 0.0 0.3 4 C py 0.6 0.1 0.0 0.1 0.0 0.1 5 S s 0.8 7.2 0.0 3.5 0.2 7.4 5 S pz 0.1 1.4 12.2 0.3 0.0 0.5 5 S px 0.8 1.1 0.7 3.4 0.0 1.2 5 S py 0.5 4.6 2.7 4.0 0.1 4.3 5 S dz2 0.0 0.2 0.7 0.2 0.0 0.2 5 S dxz 0.0 0.3 0.1 0.0 0.0 0.1 5 S dyz 0.0 0.2 0.6 0.0 0.0 0.1 5 S dx2y2 0.0 0.2 0.3 0.1 0.0 0.1 5 S dxy 0.0 0.1 0.1 0.2 0.0 0.1 6 O s 2.3 17.3 37.4 5.1 0.2 5.8 6 O pz 0.0 0.3 0.1 0.0 0.0 0.0 6 O py 0.1 0.8 0.7 0.1 0.0 0.2 7 O s 0.8 14.5 41.5 5.6 0.2 6.4 7 O pz 0.1 0.8 0.8 0.0 0.0 0.2 8 N s 3.8 16.5 0.1 0.1 0.0 0.1 8 N pz 0.1 0.1 0.1 0.1 0.0 0.5 8 N px 0.3 1.7 0.0 1.5 0.1 4.5 8 N py 0.0 0.1 0.1 0.0 0.0 0.1 9 C s 0.9 4.3 0.0 0.3 0.0 0.8 9 C pz 0.3 1.3 0.0 0.0 0.0 0.1 9 C px 0.1 0.2 0.0 0.0 0.0 0.2 9 C py 0.2 1.0 0.0 0.0 0.0 0.0 9 C dyz 0.0 0.1 0.0 0.0 0.0 0.0 10 C s 0.8 4.0 0.1 0.8 0.1 2.5 10 C pz 0.1 0.5 0.0 0.0 0.0 0.0 10 C px 0.2 0.7 0.1 0.0 0.0 0.0 10 C py 0.3 1.3 0.0 0.0 0.0 0.1 10 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 11 C s 0.0 0.0 0.0 0.0 22.6 0.5 11 C px 0.0 0.0 0.0 0.0 0.2 0.0 11 C py 0.0 0.0 0.0 0.0 1.7 0.0 11 C dx2y2 0.0 0.0 0.0 0.0 0.3 0.0 12 C s 0.0 0.0 0.0 0.0 28.4 0.7 12 C py 0.0 0.0 0.0 0.0 0.3 0.0 12 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 12 C dx2y2 0.0 0.0 0.0 0.0 0.5 0.0 13 C s 0.0 0.0 0.0 0.0 7.5 0.2 13 C px 0.0 0.0 0.0 0.0 0.6 0.0 13 C py 0.0 0.0 0.0 0.0 8.0 0.2 13 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 14 C s 0.0 0.0 0.0 0.0 3.7 0.1 14 C px 0.0 0.0 0.0 0.0 0.7 0.0 14 C py 0.0 0.0 0.0 0.0 4.6 0.1 14 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 15 O s 0.0 0.0 0.0 0.0 4.6 0.1 15 O px 0.0 0.0 0.0 0.0 0.5 0.0 15 O py 0.0 0.0 0.0 0.0 0.4 0.0 16 O s 0.0 0.0 0.0 0.0 3.0 0.1 16 O px 0.0 0.0 0.0 0.0 0.2 0.0 16 O py 0.0 0.0 0.0 0.0 0.2 0.0 17 O px 0.0 0.0 0.0 0.0 0.3 0.0 17 O py 0.0 0.0 0.0 0.0 0.3 0.0 18 O s 0.0 0.0 0.0 0.0 0.2 0.0 18 O pz 0.0 0.0 0.0 0.0 0.7 0.0 18 O px 0.0 0.0 0.0 0.0 1.2 0.0 18 O py 0.0 0.0 0.0 0.0 1.0 0.0 19 C s 0.0 0.0 0.0 0.0 0.3 0.0 20 C s 0.0 0.0 0.0 0.0 2.3 0.1 21 H s 0.2 0.0 0.0 4.0 0.0 0.5 21 H py 0.0 0.0 0.0 0.4 0.0 0.1 22 H s 6.5 1.1 0.0 0.9 0.0 0.2 22 H pz 0.8 0.1 0.0 0.2 0.0 0.0 22 H px 0.2 0.0 0.0 0.0 0.0 0.0 22 H py 0.2 0.0 0.0 0.0 0.0 0.0 23 H s 1.0 0.2 0.0 0.7 0.0 0.3 24 H s 1.3 0.2 0.0 0.4 0.2 0.1 25 H s 1.1 0.2 0.0 0.7 0.0 0.2 25 H px 0.1 0.0 0.0 0.1 0.0 0.0 26 H s 0.3 0.0 0.0 1.8 0.1 4.3 26 H pz 0.0 0.0 0.0 0.2 0.0 0.4 27 H s 0.2 0.0 0.0 2.2 0.1 4.3 27 H pz 0.0 0.0 0.0 0.0 0.0 0.1 27 H py 0.0 0.0 0.0 0.2 0.0 0.4 28 H s 0.4 0.1 0.0 1.6 0.1 4.3 28 H pz 0.0 0.0 0.0 0.0 0.0 0.1 28 H px 0.0 0.0 0.0 0.1 0.0 0.3 28 H py 0.0 0.0 0.0 0.0 0.0 0.1 29 H s 0.1 0.3 0.4 0.1 0.0 0.2 30 H s 0.1 0.7 0.0 0.1 0.0 0.4 31 H s 0.1 0.6 0.0 0.0 0.0 0.1 32 H s 0.1 0.7 0.0 0.2 0.0 0.8 33 H s 0.1 0.2 0.3 0.3 0.0 0.6 34 H s 0.1 0.5 0.0 0.1 0.0 0.6 38 H s 0.0 0.0 0.0 0.0 0.3 0.0 39 H s 0.0 0.0 0.0 0.0 0.5 0.0 40 H s 0.0 0.0 0.0 0.0 0.6 0.0 36 37 38 39 40 41 -0.71578 -0.69906 -0.69827 -0.67256 -0.66689 -0.64797 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 3.0 0.0 0.4 0 C pz 0.0 0.0 0.0 0.1 0.0 0.6 0 C px 0.0 0.0 0.0 9.1 0.0 1.0 0 C py 0.0 0.0 0.0 0.4 0.0 4.8 0 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 0 C dxy 0.0 0.0 0.0 0.2 0.0 0.0 1 C s 0.0 0.0 0.0 7.7 0.0 6.2 1 C px 0.0 0.0 0.0 1.4 0.0 0.0 1 C py 0.0 0.0 0.0 0.2 0.0 0.3 2 N s 0.0 0.0 0.0 0.6 0.0 3.5 2 N pz 0.0 0.0 0.0 1.6 0.0 7.6 2 N px 0.0 0.0 0.0 1.0 0.0 0.2 2 N py 0.0 0.0 0.0 2.3 0.0 2.7 2 N dxz 0.0 0.0 0.0 0.0 0.0 0.1 3 C s 0.0 0.0 0.0 6.0 0.0 20.6 3 C pz 0.0 0.0 0.0 0.1 0.0 1.6 3 C px 0.0 0.0 0.0 0.1 0.0 0.3 3 C py 0.0 0.0 0.0 0.0 0.0 0.3 4 C s 0.0 0.0 0.0 9.8 0.0 0.0 4 C px 0.0 0.0 0.0 1.0 0.0 0.0 4 C py 0.0 0.0 0.0 0.1 0.0 0.2 5 S s 0.0 0.0 0.2 3.1 0.0 0.4 5 S pz 0.0 0.0 0.1 0.8 0.0 0.4 5 S px 0.0 0.0 0.1 3.4 0.0 3.1 5 S py 0.0 0.0 0.0 0.5 0.0 0.0 5 S dxy 0.0 0.0 0.0 0.2 0.0 0.3 6 O s 0.0 0.0 1.5 0.9 0.0 0.2 6 O py 0.0 0.0 0.1 0.2 0.0 0.0 7 O s 0.0 0.0 0.0 1.2 0.0 0.1 7 O pz 0.0 0.0 0.0 0.2 0.0 0.0 8 N s 0.0 0.0 0.0 0.5 0.0 0.8 8 N pz 0.0 0.0 7.9 0.8 0.0 0.4 8 N px 0.0 0.0 0.1 6.9 0.0 2.9 8 N py 0.0 0.0 13.9 0.9 0.0 0.4 8 N dxz 0.0 0.0 0.1 0.0 0.0 0.0 8 N dxy 0.0 0.0 0.2 0.1 0.0 0.0 9 C s 0.0 0.0 23.0 2.4 0.0 1.3 9 C pz 0.0 0.0 0.2 0.0 0.0 0.0 9 C px 0.0 0.0 0.3 0.7 0.0 0.5 9 C py 0.0 0.0 0.3 0.1 0.0 0.1 10 C s 0.0 0.0 17.3 4.3 0.0 2.5 10 C pz 0.0 0.0 0.1 0.0 0.0 0.0 10 C px 0.0 0.0 0.4 0.6 0.0 0.6 10 C py 0.0 0.0 0.3 0.1 0.0 0.0 11 C s 0.1 10.8 0.0 0.0 2.6 0.0 11 C px 0.2 0.2 0.0 0.0 0.5 0.0 11 C py 1.0 0.6 0.0 0.0 7.8 0.0 11 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 12 C s 1.1 0.0 0.0 0.0 9.9 0.0 12 C py 0.4 6.6 0.0 0.0 3.5 0.0 12 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 13 C s 1.0 5.0 0.0 0.0 2.9 0.0 13 C pz 0.0 0.3 0.0 0.0 0.3 0.0 13 C px 0.2 1.9 0.0 0.0 0.3 0.0 13 C py 0.5 0.2 0.0 0.0 9.1 0.0 13 C dx2y2 0.0 0.0 0.0 0.0 0.3 0.0 14 C s 6.0 2.2 0.0 0.0 5.4 0.0 14 C px 1.3 0.3 0.0 0.0 0.6 0.0 14 C py 1.1 6.8 0.0 0.0 5.0 0.0 14 C dx2y2 0.2 0.1 0.0 0.0 0.1 0.0 14 C dxy 0.1 0.0 0.0 0.0 0.0 0.0 15 O s 3.4 2.9 0.0 0.0 4.3 0.0 15 O px 0.8 0.5 0.0 0.0 1.3 0.0 15 O py 0.0 0.5 0.0 0.0 0.5 0.0 16 O s 0.4 1.8 0.0 0.0 1.0 0.0 16 O px 0.0 0.3 0.0 0.0 0.1 0.0 16 O py 0.0 0.1 0.0 0.0 0.4 0.0 17 O s 1.3 1.0 0.0 0.0 1.3 0.0 17 O pz 0.5 0.0 0.0 0.0 0.0 0.0 17 O px 17.9 1.0 0.0 0.0 0.0 0.0 17 O py 1.3 0.2 0.0 0.0 1.0 0.0 17 O dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 17 O dxy 0.1 0.0 0.0 0.0 0.0 0.0 18 O s 0.0 0.6 0.0 0.0 4.4 0.0 18 O pz 0.3 4.9 0.0 0.0 2.5 0.0 18 O px 0.4 4.5 0.0 0.0 0.4 0.0 18 O py 0.2 2.0 0.0 0.0 0.0 0.0 18 O dz2 0.0 0.1 0.0 0.0 0.0 0.0 19 C s 29.8 3.0 0.0 0.0 1.2 0.0 19 C px 0.7 0.1 0.0 0.0 0.2 0.0 19 C py 0.1 0.1 0.0 0.0 0.3 0.0 20 C s 0.9 18.8 0.0 0.0 12.9 0.0 20 C pz 0.0 0.3 0.0 0.0 1.8 0.0 20 C px 0.0 0.2 0.0 0.0 0.1 0.0 21 H s 0.0 0.0 0.0 1.7 0.0 2.6 21 H py 0.0 0.0 0.0 0.2 0.0 0.2 22 H s 0.0 0.0 0.0 0.1 0.0 2.7 22 H pz 0.0 0.0 0.0 0.0 0.0 0.1 22 H px 0.0 0.0 0.0 0.0 0.0 0.1 22 H py 0.0 0.0 0.0 0.0 0.0 0.2 23 H s 0.0 0.0 0.0 1.8 0.0 7.3 23 H px 0.0 0.0 0.0 0.0 0.0 0.1 23 H py 0.0 0.0 0.0 0.1 0.0 0.6 24 H s 0.0 0.0 0.0 1.7 0.0 7.2 24 H pz 0.0 0.0 0.0 0.1 0.0 0.4 24 H py 0.0 0.0 0.0 0.1 0.0 0.3 25 H s 0.0 0.0 0.0 2.1 0.0 6.6 25 H px 0.0 0.0 0.0 0.2 0.0 0.6 26 H s 0.0 0.0 0.0 3.4 0.0 0.1 26 H pz 0.0 0.0 0.0 0.3 0.0 0.0 27 H s 0.0 0.0 0.0 2.8 0.0 0.1 27 H py 0.0 0.0 0.0 0.2 0.0 0.0 28 H s 0.0 0.0 0.0 3.6 0.0 0.0 28 H px 0.0 0.0 0.0 0.2 0.0 0.0 28 H py 0.0 0.0 0.0 0.1 0.0 0.0 29 H s 0.0 0.0 5.6 0.5 0.0 0.3 29 H pz 0.0 0.0 0.6 0.0 0.0 0.0 30 H s 0.0 0.0 4.9 1.6 0.0 1.0 30 H px 0.0 0.0 0.5 0.1 0.0 0.1 31 H s 0.0 0.0 6.8 0.6 0.0 0.4 31 H px 0.0 0.0 0.2 0.0 0.0 0.0 31 H py 0.0 0.0 0.6 0.0 0.0 0.0 32 H s 0.0 0.0 3.0 2.1 0.0 1.4 32 H px 0.0 0.0 0.3 0.1 0.0 0.1 33 H s 0.0 0.0 4.9 0.8 0.0 0.5 33 H py 0.0 0.0 0.6 0.1 0.0 0.0 34 H s 0.0 0.0 4.6 1.4 0.0 0.9 34 H pz 0.0 0.0 0.5 0.1 0.0 0.1 35 H s 8.2 1.0 0.0 0.0 0.5 0.0 35 H pz 0.7 0.1 0.0 0.0 0.0 0.0 35 H px 0.2 0.0 0.0 0.0 0.0 0.0 36 H s 9.2 0.9 0.0 0.0 0.3 0.0 36 H pz 0.2 0.0 0.0 0.0 0.0 0.0 36 H px 0.3 0.0 0.0 0.0 0.0 0.0 36 H py 0.6 0.1 0.0 0.0 0.0 0.0 37 H s 7.2 1.1 0.0 0.0 0.8 0.0 37 H pz 0.3 0.0 0.0 0.0 0.0 0.0 37 H py 0.6 0.1 0.0 0.0 0.0 0.0 38 H s 0.2 4.8 0.0 0.0 5.3 0.0 38 H pz 0.0 0.2 0.0 0.0 0.1 0.0 38 H py 0.0 0.4 0.0 0.0 0.4 0.0 39 H s 0.2 5.2 0.0 0.0 4.3 0.0 39 H px 0.0 0.2 0.0 0.0 0.2 0.0 39 H py 0.0 0.3 0.0 0.0 0.3 0.0 40 H s 0.3 5.9 0.0 0.0 4.6 0.0 40 H px 0.0 0.6 0.0 0.0 0.4 0.0 42 43 44 45 46 47 -0.59808 -0.58672 -0.55101 -0.54807 -0.51009 -0.50702 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 5.4 0.0 5.4 0.3 0.0 0 C pz 0.0 0.2 0.0 0.8 0.3 0.0 0 C px 0.0 1.8 0.0 0.2 0.0 0.0 0 C py 0.0 0.7 0.0 2.1 3.4 0.0 1 C s 0.0 0.4 0.0 5.1 0.2 0.0 1 C pz 0.0 0.0 0.0 0.0 0.1 0.0 1 C px 0.0 9.8 0.0 0.5 4.7 0.0 1 C py 0.0 0.1 0.0 8.1 7.2 0.0 1 C dxy 0.0 0.3 0.0 0.0 0.1 0.0 2 N s 0.0 1.1 0.0 1.4 0.0 0.0 2 N pz 0.0 1.7 0.0 4.1 0.9 0.0 2 N px 0.0 0.5 0.0 1.1 0.7 0.0 2 N py 0.0 2.1 0.1 12.4 1.5 0.0 2 N dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 3 C s 0.0 1.1 0.0 0.3 0.0 0.0 3 C pz 0.0 1.3 0.0 3.1 0.3 0.0 3 C px 0.0 0.0 0.0 0.0 0.1 0.0 3 C py 0.0 0.0 0.0 1.4 0.6 0.0 4 C s 0.0 2.3 0.0 0.6 0.3 0.0 4 C pz 0.0 0.0 0.0 0.2 0.1 0.0 4 C px 0.0 3.3 0.0 1.4 2.8 0.0 4 C py 0.0 0.2 0.0 2.0 0.0 0.0 5 S s 0.0 5.0 0.0 3.1 0.2 0.0 5 S pz 0.0 0.4 0.0 0.0 1.0 0.0 5 S px 0.0 3.6 0.0 0.7 13.7 0.0 5 S py 0.0 0.0 0.0 0.8 0.2 0.0 5 S dxy 0.0 0.3 0.0 0.0 0.1 0.0 6 O s 0.0 1.9 0.0 2.0 0.0 0.0 6 O pz 0.0 0.2 0.0 0.3 0.3 0.0 6 O px 0.0 0.0 0.0 0.1 1.0 0.0 6 O py 0.0 0.6 0.0 1.0 0.1 0.0 7 O s 0.0 2.3 0.0 1.7 0.0 0.0 7 O pz 0.0 0.7 0.0 1.1 0.0 0.0 7 O px 0.0 0.2 0.0 0.0 1.0 0.0 8 N s 0.0 6.5 0.0 2.1 1.9 0.0 8 N pz 0.0 0.1 0.0 0.7 3.0 0.0 8 N px 0.0 0.4 0.0 0.5 7.2 0.0 8 N py 0.0 0.0 0.0 1.1 5.3 0.0 9 C s 0.0 3.5 0.0 1.1 0.8 0.0 9 C pz 0.0 1.2 0.0 1.8 9.1 0.0 9 C px 0.0 1.5 0.0 0.5 0.1 0.0 9 C py 0.0 1.4 0.0 0.4 0.6 0.0 9 C dyz 0.0 0.1 0.0 0.1 0.2 0.0 10 C s 0.0 4.8 0.0 0.5 0.5 0.0 10 C pz 0.0 0.4 0.0 0.0 0.0 0.0 10 C px 0.0 3.4 0.0 0.5 0.0 0.0 10 C py 0.0 0.9 0.0 1.4 9.5 0.0 10 C dxy 0.0 0.1 0.0 0.1 0.2 0.0 11 C s 6.2 0.0 0.3 0.0 0.0 1.4 11 C px 0.5 0.0 0.0 0.0 0.0 0.1 11 C py 9.8 0.0 12.1 0.1 0.0 4.8 12 C s 1.6 0.0 3.7 0.1 0.0 0.5 12 C px 0.0 0.0 0.0 0.0 0.0 0.3 12 C py 16.6 0.0 3.0 0.0 0.0 11.6 13 C s 5.8 0.0 2.5 0.0 0.0 0.1 13 C px 0.1 0.0 0.5 0.0 0.0 3.9 13 C py 1.2 0.0 0.5 0.0 0.0 15.0 13 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 14 C s 8.3 0.0 0.1 0.0 0.0 0.4 14 C pz 0.1 0.0 0.2 0.0 0.0 0.0 14 C px 1.0 0.0 1.3 0.0 0.0 0.3 14 C py 0.2 0.0 13.1 0.1 0.0 1.4 15 O s 1.9 0.0 0.6 0.0 0.0 0.4 15 O px 2.4 0.0 0.3 0.0 0.0 1.0 15 O py 0.1 0.0 2.4 0.0 0.0 0.2 16 O s 1.8 0.0 0.8 0.0 0.0 0.1 16 O px 0.8 0.0 1.0 0.0 0.0 1.1 16 O py 0.5 0.0 0.1 0.0 0.0 1.0 17 O s 3.8 0.0 1.6 0.0 0.0 0.0 17 O pz 0.0 0.0 0.1 0.0 0.0 0.0 17 O px 3.6 0.0 13.7 0.1 0.0 1.6 17 O py 8.1 0.0 8.9 0.0 0.0 0.3 18 O s 2.1 0.0 1.1 0.0 0.0 1.2 18 O pz 0.1 0.0 0.1 0.0 0.0 1.9 18 O px 1.8 0.0 4.5 0.0 0.0 24.6 18 O py 1.2 0.0 1.3 0.0 0.0 2.2 19 C s 2.0 0.0 1.6 0.0 0.0 0.1 19 C pz 0.1 0.0 0.3 0.0 0.0 0.0 19 C px 2.6 0.0 5.5 0.0 0.0 0.5 19 C py 2.8 0.0 4.8 0.0 0.0 0.4 19 C dx2y2 0.1 0.0 0.1 0.0 0.0 0.0 19 C dxy 0.1 0.0 0.2 0.0 0.0 0.0 20 C s 1.2 0.0 0.4 0.0 0.0 0.6 20 C pz 2.0 0.0 2.7 0.0 0.0 12.3 20 C px 0.0 0.0 0.1 0.0 0.0 2.1 20 C dz2 0.1 0.0 0.1 0.0 0.0 0.4 21 H s 0.0 0.3 0.1 8.9 3.7 0.0 21 H py 0.0 0.0 0.0 0.6 0.2 0.0 22 H s 0.0 2.5 0.0 7.3 1.1 0.0 22 H pz 0.0 0.2 0.0 0.4 0.1 0.0 23 H s 0.0 0.5 0.0 0.0 0.1 0.0 24 H s 0.0 1.2 0.0 2.2 0.2 0.0 25 H s 0.0 0.3 0.0 0.0 0.1 0.0 26 H s 0.0 1.2 0.0 0.3 0.7 0.0 26 H pz 0.0 0.1 0.0 0.0 0.0 0.0 27 H s 0.0 1.0 0.0 1.7 0.0 0.0 28 H s 0.0 2.2 0.0 0.6 0.9 0.0 29 H s 0.0 1.6 0.0 1.1 4.4 0.0 29 H pz 0.0 0.1 0.0 0.1 0.1 0.0 30 H s 0.0 3.3 0.0 0.9 0.0 0.0 30 H px 0.0 0.2 0.0 0.0 0.0 0.0 31 H s 0.0 1.9 0.0 0.6 1.4 0.0 32 H s 0.0 4.2 0.0 0.6 0.1 0.0 32 H px 0.0 0.2 0.0 0.0 0.0 0.0 33 H s 0.0 1.9 0.0 0.8 5.1 0.0 33 H py 0.0 0.1 0.0 0.1 0.2 0.0 34 H s 0.0 2.7 0.0 0.2 0.1 0.0 34 H pz 0.0 0.2 0.0 0.0 0.0 0.0 35 H s 1.7 0.0 2.2 0.0 0.0 0.1 35 H pz 0.1 0.0 0.2 0.0 0.0 0.0 36 H s 0.6 0.0 0.5 0.0 0.0 0.0 37 H s 2.8 0.0 3.9 0.0 0.0 0.3 37 H pz 0.1 0.0 0.1 0.0 0.0 0.0 37 H py 0.1 0.0 0.1 0.0 0.0 0.0 38 H s 1.3 0.0 1.1 0.0 0.0 3.2 38 H py 0.1 0.0 0.1 0.0 0.0 0.2 39 H s 0.7 0.0 0.7 0.0 0.0 3.4 39 H py 0.0 0.0 0.0 0.0 0.0 0.2 40 H s 0.4 0.0 0.1 0.0 0.0 0.0 40 H pz 0.0 0.0 0.0 0.0 0.0 0.1 48 49 50 51 52 53 -0.48453 -0.48196 -0.47900 -0.46645 -0.46286 -0.45744 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.6 0.8 0.2 0.0 0 C pz 0.0 0.1 2.3 3.2 0.1 0.0 0 C px 0.0 0.0 1.0 2.8 2.2 0.0 0 C py 0.0 0.1 5.0 0.0 0.0 0.0 1 C s 0.0 0.0 0.2 0.2 0.0 0.0 1 C pz 0.0 0.0 0.1 0.7 0.2 0.0 1 C px 0.0 0.1 4.3 0.7 0.4 0.0 1 C py 0.0 0.2 5.7 0.3 0.7 0.0 2 N s 0.0 0.0 0.2 1.7 0.4 0.0 2 N pz 0.0 0.4 6.7 10.1 1.4 0.2 2 N px 0.0 0.0 0.2 1.9 1.0 0.0 2 N py 0.0 0.1 3.9 1.0 0.4 0.0 3 C s 0.0 0.0 0.3 0.4 0.0 0.0 3 C pz 0.0 0.0 0.1 1.6 0.2 0.0 3 C px 0.0 0.0 1.5 10.7 2.7 0.1 3 C py 0.0 0.3 6.3 1.1 0.0 0.0 3 C dxz 0.0 0.0 0.0 0.2 0.0 0.0 4 C s 0.0 0.0 0.0 0.2 0.1 0.0 4 C pz 0.0 0.1 1.4 2.0 0.1 0.0 4 C px 0.0 0.0 2.2 0.7 0.5 0.0 4 C py 0.0 0.0 0.5 6.9 3.2 0.0 5 S s 0.0 0.0 1.6 0.0 0.0 0.0 5 S pz 0.0 0.0 0.1 0.9 4.2 0.0 5 S px 0.0 0.0 0.0 1.2 0.1 0.0 5 S py 0.0 0.1 5.8 0.8 0.8 0.0 5 S dz2 0.0 0.0 0.0 0.0 0.2 0.0 5 S dx2y2 0.0 0.0 0.2 0.1 0.0 0.0 6 O s 0.0 0.1 2.3 0.0 0.9 0.0 6 O pz 0.0 0.0 1.4 0.2 0.0 0.0 6 O py 0.0 0.0 2.3 0.0 1.3 0.0 7 O s 0.0 0.0 0.9 0.8 1.3 0.0 7 O pz 0.0 0.0 1.6 1.1 1.6 0.0 7 O py 0.0 0.0 0.1 0.0 0.5 0.0 8 N s 0.0 0.0 0.1 0.4 0.4 0.0 8 N pz 0.0 0.0 0.1 3.2 15.4 0.0 8 N px 0.0 0.0 4.0 2.7 1.4 0.0 8 N py 0.0 0.0 1.9 2.4 3.2 0.0 9 C s 0.0 0.0 0.0 0.0 1.1 0.0 9 C pz 0.0 0.0 0.0 0.6 0.7 0.0 9 C px 0.0 0.1 4.9 1.9 1.4 0.0 9 C py 0.0 0.0 0.5 4.5 13.4 0.0 9 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 10 C s 0.0 0.0 0.6 0.2 0.2 0.0 10 C pz 0.0 0.0 3.1 6.8 2.8 0.0 10 C px 0.0 0.0 0.4 0.1 12.8 0.0 10 C py 0.0 0.0 1.4 0.0 0.3 0.0 10 C dxy 0.0 0.0 0.0 0.0 0.1 0.0 11 C pz 0.1 0.6 0.0 0.0 0.0 0.1 11 C px 0.1 0.1 0.0 0.0 0.0 0.0 12 C pz 0.0 0.0 0.0 0.0 0.0 1.1 12 C px 0.0 0.0 0.0 0.0 0.0 0.1 13 C s 0.0 0.0 0.0 0.0 0.0 0.3 13 C pz 0.0 0.0 0.0 0.0 0.0 9.2 13 C px 0.0 0.0 0.0 0.0 0.0 0.2 13 C py 0.0 0.0 0.0 0.0 0.0 0.3 14 C s 0.2 0.1 0.0 0.0 0.0 0.0 14 C pz 1.7 7.3 0.1 0.0 0.0 0.0 14 C px 4.9 1.3 0.0 0.0 0.0 0.0 14 C py 1.5 0.1 0.0 0.0 0.0 0.0 14 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 15 O s 2.9 0.3 0.0 0.0 0.0 0.0 15 O pz 0.0 1.4 0.0 0.0 0.0 0.0 15 O px 7.9 0.6 0.0 0.0 0.0 0.0 16 O s 0.0 0.0 0.0 0.0 0.0 0.4 16 O pz 0.0 0.0 0.0 0.0 0.0 1.2 16 O px 0.0 0.0 0.0 0.0 0.0 1.1 16 O py 0.0 0.0 0.0 0.0 0.0 0.3 17 O s 1.9 0.1 0.0 0.0 0.0 0.0 17 O pz 5.2 27.1 0.8 0.0 0.0 0.0 17 O px 10.1 2.9 0.0 0.0 0.0 0.0 17 O py 18.6 2.3 0.0 0.0 0.0 0.0 18 O s 0.0 0.0 0.0 0.0 0.0 1.5 18 O pz 0.0 0.0 0.0 0.1 0.0 24.8 18 O py 0.0 0.0 0.0 0.0 0.0 3.0 19 C s 0.4 0.0 0.0 0.0 0.0 0.0 19 C pz 1.2 30.9 0.9 0.0 0.0 0.0 19 C px 14.8 0.0 0.0 0.0 0.0 0.0 19 C py 11.4 1.7 0.0 0.0 0.0 0.0 19 C dz2 0.1 0.1 0.0 0.0 0.0 0.0 19 C dyz 0.1 0.0 0.0 0.0 0.0 0.0 19 C dx2y2 0.2 0.1 0.0 0.0 0.0 0.0 20 C s 0.0 0.0 0.0 0.0 0.0 0.3 20 C pz 0.0 0.0 0.0 0.0 0.0 1.1 20 C px 0.0 0.0 0.0 0.0 0.0 14.4 20 C py 0.0 0.0 0.0 0.0 0.0 18.0 20 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 20 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 21 H s 0.0 0.1 3.7 0.5 0.2 0.0 21 H py 0.0 0.0 0.1 0.0 0.0 0.0 22 H s 0.0 0.2 3.8 1.9 0.3 0.1 23 H s 0.0 0.2 1.9 0.3 0.0 0.0 23 H px 0.0 0.0 0.1 0.1 0.0 0.0 24 H s 0.0 0.0 0.6 0.1 0.0 0.0 25 H s 0.0 0.0 1.7 6.3 1.3 0.0 25 H px 0.0 0.0 0.1 0.2 0.0 0.0 26 H s 0.0 0.0 1.1 2.6 0.5 0.0 26 H pz 0.0 0.0 0.0 0.1 0.0 0.0 27 H s 0.0 0.0 0.5 1.8 1.2 0.0 28 H s 0.0 0.0 0.4 0.7 0.1 0.0 29 H s 0.0 0.0 0.0 0.6 0.1 0.0 29 H py 0.0 0.0 0.0 0.0 0.1 0.0 30 H s 0.0 0.0 1.8 0.1 2.2 0.0 30 H px 0.0 0.0 0.1 0.0 0.1 0.0 30 H py 0.0 0.0 0.0 0.1 0.1 0.0 31 H s 0.0 0.0 1.0 2.9 5.8 0.0 31 H px 0.0 0.0 0.0 0.0 0.2 0.0 32 H s 0.0 0.0 0.0 0.5 7.4 0.0 32 H px 0.0 0.0 0.0 0.0 0.2 0.0 33 H s 0.0 0.0 1.0 0.0 0.0 0.0 33 H px 0.0 0.0 0.0 0.0 0.1 0.0 34 H s 0.0 0.0 2.2 3.4 0.3 0.0 34 H pz 0.0 0.0 0.1 0.1 0.0 0.0 34 H px 0.0 0.0 0.0 0.0 0.1 0.0 35 H s 2.8 10.5 0.4 0.0 0.0 0.0 35 H pz 0.1 0.2 0.0 0.0 0.0 0.0 35 H px 0.0 0.3 0.0 0.0 0.0 0.0 35 H py 0.2 0.0 0.0 0.0 0.0 0.0 36 H s 9.5 5.2 0.1 0.0 0.0 0.0 36 H pz 0.2 0.0 0.0 0.0 0.0 0.0 36 H px 0.0 0.1 0.0 0.0 0.0 0.0 36 H py 0.2 0.2 0.0 0.0 0.0 0.0 37 H s 2.7 3.0 0.1 0.0 0.0 0.0 37 H px 0.2 0.0 0.0 0.0 0.0 0.0 37 H py 0.0 0.3 0.0 0.0 0.0 0.0 38 H s 0.0 0.0 0.0 0.0 0.0 4.3 38 H pz 0.0 0.0 0.0 0.0 0.0 0.3 39 H s 0.0 0.0 0.0 0.0 0.0 1.8 39 H px 0.0 0.0 0.0 0.0 0.0 0.3 40 H s 0.0 0.0 0.0 0.0 0.0 13.6 40 H px 0.0 0.0 0.0 0.0 0.0 0.5 54 55 56 57 58 59 -0.45551 -0.45346 -0.44178 -0.42615 -0.42007 -0.41267 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.1 0.3 0.0 0.0 0.3 0 C pz 0.0 0.2 2.6 2.7 0.0 0.0 0 C px 0.0 5.7 6.7 2.0 0.0 1.8 0 C py 0.0 0.8 6.2 0.0 0.0 2.2 0 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 0 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 1 C s 0.0 0.5 0.5 0.1 0.0 0.0 1 C pz 0.0 0.0 0.6 0.4 0.0 0.4 1 C px 0.0 1.9 0.2 0.1 0.0 1.6 1 C py 0.0 8.6 1.2 3.2 0.1 5.1 1 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.3 2 N s 0.0 0.4 0.0 0.1 0.0 0.1 2 N pz 0.1 0.0 2.8 4.5 0.0 3.5 2 N px 0.0 3.1 3.4 0.1 0.0 0.6 2 N py 0.0 1.7 3.7 0.1 0.0 2.5 3 C s 0.0 0.0 0.2 0.0 0.0 0.0 3 C pz 0.0 0.0 5.9 0.1 0.1 4.8 3 C px 0.1 2.9 0.4 5.9 0.1 1.0 3 C py 0.0 3.3 0.5 0.0 0.0 0.6 4 C s 0.0 0.1 0.1 0.0 0.0 0.0 4 C pz 0.0 0.3 5.3 36.2 0.0 0.1 4 C px 0.0 0.1 14.6 1.0 0.0 3.3 4 C py 0.0 8.4 0.3 0.1 0.0 1.8 4 C dz2 0.0 0.0 0.0 0.3 0.0 0.0 4 C dxy 0.0 0.0 0.2 0.0 0.0 0.0 5 S s 0.0 0.0 1.6 0.3 0.0 0.5 5 S pz 0.0 0.1 0.9 0.0 0.0 4.3 5 S px 0.0 0.1 0.1 0.2 0.0 3.2 5 S py 0.0 0.3 1.4 0.3 0.0 8.6 5 S dx2y2 0.0 0.0 0.2 0.1 0.0 0.1 5 S dxy 0.0 0.3 0.0 0.0 0.0 0.0 6 O s 0.0 0.1 0.4 0.1 0.0 1.2 6 O pz 0.0 0.0 1.1 0.3 0.0 3.3 6 O px 0.0 0.2 0.1 0.1 0.0 1.0 6 O py 0.0 0.3 0.7 0.2 0.0 1.0 7 O s 0.0 0.0 0.9 0.1 0.0 2.7 7 O pz 0.0 0.0 2.5 0.5 0.0 9.7 7 O px 0.0 0.0 0.7 0.1 0.0 0.8 7 O py 0.0 0.0 0.1 0.1 0.0 0.3 8 N s 0.0 0.1 0.0 0.0 0.0 0.0 8 N pz 0.0 2.1 0.6 0.0 0.0 0.0 8 N px 0.0 2.6 0.0 0.0 0.0 1.0 8 N py 0.0 6.8 2.9 0.2 0.0 0.9 8 N dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 9 C pz 0.0 0.5 3.8 1.0 0.0 2.6 9 C px 0.0 10.9 0.3 0.2 0.0 3.1 9 C py 0.0 0.0 1.8 0.2 0.0 2.4 9 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 10 C s 0.0 0.7 0.0 0.0 0.0 0.0 10 C pz 0.0 3.7 2.5 0.0 0.0 0.1 10 C px 0.0 3.1 0.4 0.3 0.0 0.7 10 C py 0.0 1.8 0.8 0.3 0.0 0.6 11 C s 0.0 0.0 0.0 0.0 0.9 0.0 11 C pz 0.0 0.0 0.1 0.0 0.1 0.3 11 C px 0.1 0.0 0.0 0.0 0.4 0.1 12 C s 0.0 0.0 0.0 0.0 1.2 0.0 12 C pz 0.1 0.0 0.0 0.0 0.1 0.1 12 C px 1.2 0.0 0.0 0.0 1.3 0.0 12 C py 0.0 0.0 0.0 0.0 1.0 0.0 13 C s 1.0 0.0 0.0 0.0 2.0 0.0 13 C pz 1.2 0.0 0.0 0.0 0.2 0.0 13 C px 4.9 0.0 0.0 0.0 6.2 0.1 13 C py 0.9 0.0 0.0 0.0 4.4 0.0 13 C dx2y2 0.1 0.0 0.0 0.0 0.1 0.0 14 C s 0.0 0.0 0.0 0.0 0.2 0.0 14 C pz 0.0 0.0 0.1 0.0 0.2 0.3 14 C px 0.0 0.0 0.0 0.0 1.6 0.0 14 C py 0.0 0.0 0.0 0.0 0.2 0.0 14 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 15 O s 0.0 0.0 0.0 0.0 0.7 0.0 15 O pz 0.0 0.0 0.1 0.0 0.7 0.3 15 O px 0.0 0.0 0.0 0.0 5.1 0.0 16 O s 3.7 0.0 0.0 0.0 5.6 0.0 16 O pz 0.2 0.0 0.0 0.0 0.0 0.0 16 O px 8.4 0.0 0.0 0.0 22.9 0.2 16 O py 2.4 0.0 0.0 0.0 7.3 0.0 17 O s 0.0 0.0 0.0 0.0 0.1 0.0 17 O pz 0.0 0.0 0.0 0.0 0.1 0.0 17 O px 0.0 0.0 0.0 0.0 1.2 0.0 17 O py 0.0 0.0 0.0 0.0 0.2 0.0 18 O s 0.2 0.0 0.0 0.0 0.1 0.0 18 O pz 6.2 0.1 0.0 0.0 0.8 0.1 18 O px 2.2 0.0 0.0 0.0 0.5 0.0 18 O py 16.5 0.1 0.0 0.0 0.0 0.0 19 C pz 0.0 0.1 0.1 0.0 0.3 0.2 19 C px 0.0 0.0 0.0 0.0 0.6 0.0 20 C pz 2.1 0.0 0.0 0.0 1.2 0.0 20 C px 13.2 0.1 0.0 0.2 7.7 0.0 20 C py 15.3 0.0 0.0 0.0 8.5 0.1 20 C dxy 0.1 0.0 0.0 0.0 0.1 0.0 21 H s 0.0 6.1 0.1 1.5 0.0 4.8 21 H py 0.0 0.3 0.0 0.0 0.0 0.1 22 H s 0.0 0.0 0.0 1.9 0.0 0.5 23 H s 0.0 2.4 1.2 0.4 0.0 0.1 24 H s 0.0 0.2 1.2 0.1 0.1 2.7 24 H py 0.0 0.0 0.1 0.0 0.0 0.0 25 H s 0.0 0.9 0.3 2.9 0.1 0.2 26 H s 0.0 0.0 0.1 20.7 0.0 0.8 26 H pz 0.0 0.0 0.0 0.4 0.0 0.0 26 H px 0.0 0.0 0.2 0.1 0.0 0.0 27 H s 0.0 4.4 1.1 4.1 0.0 0.5 27 H pz 0.0 0.1 0.0 0.1 0.0 0.0 27 H px 0.0 0.0 0.2 0.0 0.0 0.0 27 H py 0.0 0.1 0.0 0.3 0.0 0.0 28 H s 0.0 0.8 7.8 2.6 0.0 0.1 28 H pz 0.0 0.0 0.0 0.1 0.0 0.0 28 H px 0.0 0.0 0.0 0.2 0.0 0.0 28 H py 0.0 0.0 0.2 0.1 0.0 0.0 29 H s 0.0 0.3 2.8 0.7 0.0 2.7 30 H s 0.0 4.8 0.0 0.3 0.0 0.8 30 H px 0.0 0.1 0.0 0.0 0.0 0.0 31 H s 0.0 0.5 0.8 0.0 0.0 2.8 32 H s 0.0 0.4 0.0 0.1 0.0 0.9 32 H pz 0.0 0.1 0.0 0.0 0.0 0.0 33 H s 0.0 0.7 0.5 0.2 0.0 0.7 34 H s 0.0 3.2 1.6 0.0 0.0 0.0 34 H pz 0.0 0.1 0.1 0.0 0.0 0.0 35 H s 0.0 0.0 0.1 0.0 0.0 0.1 36 H s 0.0 0.0 0.0 0.0 0.4 0.0 38 H s 7.0 0.0 0.0 0.0 1.1 0.0 38 H px 0.2 0.0 0.0 0.0 0.1 0.0 39 H s 7.4 0.0 0.0 0.1 10.1 0.0 39 H pz 0.3 0.0 0.0 0.0 0.1 0.0 39 H py 0.1 0.0 0.0 0.0 0.1 0.0 40 H s 3.4 0.0 0.0 0.1 2.1 0.0 40 H py 0.2 0.0 0.0 0.0 0.2 0.0 60 61 62 63 64 65 -0.40882 -0.40656 -0.40454 -0.40237 -0.39906 -0.39071 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.0 0.1 0.0 0.0 0.0 0.1 0 C px 1.7 0.0 1.3 0.2 0.1 0.2 0 C py 0.1 0.5 0.0 0.2 0.0 0.2 0 C dx2y2 0.1 0.2 0.0 0.2 0.0 0.0 1 C s 0.3 0.2 0.0 0.2 0.0 0.0 1 C pz 0.3 1.0 0.4 0.2 0.0 0.1 1 C px 0.8 0.0 0.3 0.7 0.0 0.8 1 C py 1.4 0.5 0.4 0.1 0.0 1.3 2 N pz 2.9 0.7 1.0 0.4 0.1 0.8 2 N px 0.8 0.0 0.9 0.2 0.1 2.1 2 N py 0.2 1.3 0.1 1.1 0.0 0.0 3 C pz 6.4 1.1 2.8 0.4 0.2 2.1 3 C px 2.7 1.5 5.4 2.7 0.3 2.3 3 C py 0.5 1.9 3.1 3.7 0.1 3.4 3 C dx2y2 0.1 0.0 0.1 0.0 0.0 0.0 4 C pz 2.3 0.0 0.7 0.8 0.0 0.8 4 C px 2.5 0.8 0.3 3.7 0.0 1.4 4 C py 0.8 8.3 1.9 11.0 0.1 1.3 4 C dyz 0.0 0.1 0.0 0.2 0.0 0.0 5 S s 0.0 0.0 0.0 0.0 0.0 0.1 5 S pz 1.6 4.1 2.0 2.7 0.1 0.0 5 S px 0.0 0.2 0.0 0.1 0.0 2.1 5 S py 0.9 0.1 0.2 1.0 0.0 0.1 5 S dxy 0.0 0.0 0.0 0.0 0.0 0.1 6 O s 0.0 0.1 0.2 0.8 0.0 0.0 6 O pz 0.2 0.0 0.0 0.1 0.0 0.2 6 O px 0.1 0.0 0.1 0.4 0.0 0.0 6 O py 0.0 0.7 0.8 1.7 0.0 0.1 7 O s 0.4 1.1 0.6 0.9 0.0 0.1 7 O pz 0.9 1.9 1.3 1.4 0.1 0.6 7 O px 0.1 0.3 0.1 0.1 0.0 0.1 7 O py 0.0 0.5 0.6 1.6 0.0 0.0 8 N pz 0.0 0.1 0.3 0.6 0.0 0.0 8 N px 1.2 2.1 0.4 0.5 0.0 0.9 8 N py 0.0 0.2 0.3 0.7 0.0 0.0 9 C pz 0.6 3.3 1.9 7.3 0.1 0.1 9 C px 3.3 2.5 0.0 0.0 0.0 1.0 9 C py 0.1 0.5 0.4 2.8 0.0 0.2 10 C pz 0.0 0.8 1.5 6.0 0.1 3.6 10 C px 2.5 4.6 0.8 1.0 0.0 1.8 10 C py 0.8 0.1 1.1 4.6 0.0 3.5 11 C s 0.1 0.1 0.1 0.0 0.6 0.1 11 C pz 2.6 0.1 1.4 0.1 0.0 3.4 11 C px 0.7 0.5 0.4 0.1 0.1 0.0 11 C py 0.5 1.0 0.8 0.0 2.5 0.2 12 C s 0.0 0.0 0.0 0.0 0.2 0.0 12 C pz 0.5 0.0 0.3 0.0 0.0 0.6 12 C py 0.3 0.5 0.5 0.0 1.0 0.1 13 C pz 0.0 0.0 0.0 0.0 0.0 0.1 13 C px 0.4 0.2 0.1 0.0 0.2 0.0 13 C py 0.5 0.4 0.4 0.0 0.6 0.0 14 C s 0.0 0.0 0.2 0.0 1.9 0.0 14 C pz 5.6 1.1 2.7 0.3 0.3 12.3 14 C px 3.4 5.1 5.7 0.2 0.0 0.1 14 C py 0.3 0.8 0.9 0.1 2.7 0.5 14 C dx2y2 0.1 0.2 0.2 0.0 0.5 0.1 15 O s 0.7 1.2 1.6 0.1 0.3 0.2 15 O pz 6.2 2.4 0.3 0.1 0.8 6.6 15 O px 3.3 9.6 16.3 0.7 5.1 3.8 15 O py 0.0 0.0 0.0 0.0 2.5 0.1 16 O s 0.3 0.2 0.1 0.0 0.1 0.0 16 O px 1.6 1.0 0.7 0.1 1.0 0.0 16 O py 0.4 0.1 0.1 0.0 0.1 0.0 17 O s 0.0 0.0 0.0 0.0 4.3 0.1 17 O pz 1.1 0.7 0.1 0.0 0.7 5.1 17 O px 0.1 0.5 0.6 0.1 8.3 1.1 17 O py 0.3 0.2 0.8 0.0 20.8 0.5 18 O pz 0.2 0.0 0.0 0.0 0.0 0.0 19 C s 0.0 0.0 0.0 0.0 0.1 0.0 19 C pz 3.9 1.1 0.7 0.1 0.7 6.2 19 C px 0.1 0.8 1.8 0.1 1.0 0.9 19 C py 2.0 2.6 6.3 0.1 20.4 0.0 19 C dxz 0.1 0.0 0.0 0.0 0.1 0.2 19 C dyz 0.0 0.0 0.1 0.0 0.3 0.1 19 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 19 C dxy 0.1 0.1 0.1 0.0 0.1 0.0 20 C px 0.1 0.3 0.3 0.0 0.1 0.1 20 C py 0.6 0.3 0.1 0.0 0.4 0.0 21 H s 0.3 0.2 0.1 0.0 0.0 0.8 22 H s 0.7 0.1 0.3 0.1 0.0 0.0 23 H s 2.6 1.0 5.2 2.5 0.2 3.9 23 H py 0.1 0.0 0.1 0.0 0.0 0.1 24 H s 1.9 1.5 0.1 1.5 0.0 0.0 25 H s 2.5 0.4 3.4 0.9 0.2 1.0 26 H s 0.8 0.1 0.1 0.5 0.0 0.7 26 H py 0.0 0.1 0.0 0.1 0.0 0.0 27 H s 0.0 4.2 1.5 8.3 0.1 1.7 27 H py 0.0 0.0 0.0 0.1 0.0 0.0 28 H s 3.5 3.4 0.0 4.9 0.0 0.7 28 H pz 0.0 0.0 0.0 0.1 0.0 0.0 29 H s 0.4 2.3 1.3 5.8 0.1 0.1 29 H pz 0.0 0.1 0.0 0.2 0.0 0.0 30 H s 2.7 3.0 0.2 0.5 0.0 0.6 31 H s 0.4 0.1 0.1 1.1 0.0 0.6 32 H s 2.0 3.7 0.9 1.7 0.0 0.3 33 H s 0.9 0.2 0.5 2.7 0.0 3.4 33 H py 0.0 0.0 0.0 0.1 0.0 0.1 34 H s 0.0 0.3 0.9 4.1 0.1 3.1 34 H pz 0.0 0.0 0.0 0.1 0.0 0.1 35 H s 2.6 0.7 0.3 0.1 0.5 4.9 35 H py 0.0 0.0 0.1 0.0 0.2 0.0 36 H s 3.1 3.2 3.5 0.0 5.6 0.3 36 H pz 0.0 0.0 0.1 0.0 0.1 0.0 36 H px 0.0 0.0 0.0 0.0 0.2 0.0 37 H s 0.0 0.2 4.1 0.1 11.9 1.5 37 H pz 0.0 0.0 0.1 0.0 0.2 0.0 38 H s 0.1 0.1 0.0 0.0 0.2 0.0 39 H s 0.4 0.3 0.2 0.0 0.3 0.0 40 H s 0.0 0.1 0.1 0.0 0.0 0.1 66 67 68 69 70 71 -0.38723 -0.37609 -0.37503 -0.36721 -0.35943 -0.33577 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.1 0.2 0.2 0.0 0.0 0 C pz 0.0 0.1 0.1 0.1 0.0 0.0 0 C px 4.1 0.2 0.8 1.4 0.2 0.0 0 C py 0.0 0.4 0.2 6.2 0.2 0.0 0 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.0 0 C dxy 0.2 0.0 0.0 0.1 0.0 0.0 1 C s 0.1 0.0 0.0 0.2 0.0 0.0 1 C pz 0.4 0.4 1.2 0.3 0.1 0.1 1 C px 5.1 0.0 0.1 2.1 0.3 0.0 1 C py 0.0 0.0 0.1 2.6 0.1 0.0 1 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 2 N pz 1.3 0.1 0.2 0.9 0.0 0.0 2 N px 0.2 0.1 0.1 0.6 0.0 0.0 2 N py 0.0 0.6 0.4 7.6 0.2 0.0 2 N dz2 0.0 0.0 0.0 0.2 0.0 0.0 2 N dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 3 C pz 3.5 0.8 1.3 2.8 0.0 0.3 3 C px 2.1 0.7 0.9 1.6 0.0 0.1 3 C py 0.4 1.6 1.8 17.4 0.3 0.1 3 C dz2 0.0 0.0 0.0 0.3 0.0 0.0 3 C dyz 0.0 0.0 0.0 0.4 0.0 0.0 4 C pz 0.0 0.0 0.1 0.7 0.0 0.0 4 C px 5.2 0.1 0.4 0.6 0.1 0.0 4 C py 0.3 0.3 0.1 1.9 0.1 0.0 5 S s 0.1 0.0 0.0 0.0 0.0 0.0 5 S pz 1.8 1.9 4.4 0.5 0.2 0.0 5 S px 2.6 0.9 2.3 0.4 0.2 0.0 5 S py 1.2 2.1 4.5 1.0 0.2 0.0 5 S dxy 0.3 0.0 0.0 0.0 0.0 0.0 6 O s 0.4 1.1 2.5 0.5 0.4 0.0 6 O pz 0.7 0.9 2.0 0.7 0.0 0.0 6 O px 0.0 0.0 0.0 0.0 0.9 0.0 6 O py 2.4 5.0 11.2 2.5 0.8 0.0 7 O s 0.0 0.3 0.8 0.1 0.1 0.0 7 O pz 0.0 1.8 3.8 0.5 0.3 0.0 7 O px 0.9 0.2 0.8 0.1 0.0 0.0 7 O py 0.1 0.4 0.9 0.1 0.2 0.0 8 N pz 0.1 0.1 0.1 0.0 2.0 0.0 8 N px 1.9 0.5 1.3 0.8 0.0 0.0 8 N py 0.2 0.2 0.4 0.0 4.7 0.0 8 N dxz 0.0 0.0 0.0 0.0 0.1 0.0 8 N dxy 0.1 0.0 0.0 0.0 0.1 0.0 9 C s 0.0 0.0 0.1 0.0 0.4 0.0 9 C pz 0.4 1.0 2.3 0.8 3.7 0.0 9 C px 0.7 1.8 4.5 1.8 7.0 0.0 9 C py 1.7 1.2 2.4 0.1 9.7 0.0 9 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 9 C dx2y2 0.0 0.0 0.1 0.0 0.2 0.0 9 C dxy 0.0 0.0 0.0 0.0 0.4 0.0 10 C s 0.1 0.0 0.0 0.0 0.2 0.0 10 C pz 7.9 0.0 0.1 0.5 8.4 0.0 10 C px 4.4 0.0 0.0 0.0 5.3 0.0 10 C py 5.3 0.0 0.0 0.2 11.9 0.0 10 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 10 C dx2y2 0.1 0.0 0.0 0.0 0.5 0.0 11 C pz 0.7 0.2 0.0 0.5 0.0 8.4 11 C px 0.0 0.2 0.3 0.4 0.0 8.2 12 C pz 0.0 1.5 0.1 0.9 0.0 7.1 12 C px 0.0 0.8 0.7 0.4 0.0 1.5 13 C s 0.0 0.3 0.2 0.0 0.0 0.0 13 C pz 0.0 5.1 1.9 0.1 0.0 4.7 13 C px 0.0 3.3 1.5 0.0 0.0 0.3 13 C py 0.0 0.2 0.2 0.0 0.0 0.0 13 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 14 C s 0.0 0.0 0.0 0.0 0.0 0.4 14 C pz 4.3 0.2 0.0 0.0 0.0 0.5 14 C py 0.1 0.0 0.0 0.0 0.0 0.4 14 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 14 C dyz 0.0 0.0 0.0 0.0 0.0 0.3 14 C dxy 0.0 0.0 0.0 0.0 0.0 0.4 15 O pz 2.3 0.1 0.0 0.0 0.0 6.9 15 O px 1.0 0.0 0.0 0.0 0.0 0.0 15 O py 0.0 0.1 0.1 0.1 0.0 16.5 16 O s 0.0 0.2 0.1 0.0 0.0 0.0 16 O pz 0.0 2.3 0.8 0.0 0.0 6.3 16 O px 0.0 0.4 0.1 0.0 0.0 0.2 16 O py 0.0 2.5 1.2 0.0 0.0 0.4 17 O pz 2.4 0.5 0.0 0.1 0.0 17.2 17 O px 0.4 0.0 0.0 0.0 0.0 1.2 17 O py 0.1 0.0 0.1 0.1 0.0 1.7 18 O s 0.0 1.9 1.2 0.1 0.0 0.6 18 O pz 0.0 8.7 5.6 0.7 0.0 4.7 18 O px 0.0 4.2 2.2 0.1 0.0 1.2 18 O py 0.0 2.1 1.1 0.0 0.0 0.5 19 C pz 2.3 0.2 0.0 0.0 0.0 1.8 19 C px 0.3 0.0 0.0 0.0 0.0 0.3 19 C dxz 0.1 0.0 0.0 0.0 0.0 0.2 20 C s 0.0 0.0 0.0 0.0 0.0 0.1 20 C pz 0.0 3.9 2.3 0.2 0.0 0.9 20 C px 0.0 7.3 3.5 0.0 0.0 0.0 20 C py 0.0 3.6 1.6 0.0 0.0 0.0 20 C dyz 0.0 0.1 0.1 0.0 0.0 0.0 20 C dx2y2 0.0 0.3 0.1 0.0 0.0 0.0 21 H s 0.2 0.0 0.2 2.0 0.1 0.0 22 H s 0.4 0.4 0.4 4.0 0.1 0.0 23 H s 1.6 0.3 0.2 5.8 0.2 0.0 23 H px 0.0 0.0 0.0 0.1 0.0 0.0 24 H s 1.1 1.9 2.3 13.0 0.1 0.2 24 H pz 0.0 0.0 0.0 0.2 0.0 0.0 25 H s 1.7 0.9 1.2 3.0 0.0 0.1 25 H py 0.0 0.0 0.0 0.2 0.0 0.0 26 H s 0.1 0.1 0.0 0.4 0.0 0.0 27 H s 0.4 0.1 0.1 0.9 0.0 0.0 28 H s 2.7 0.0 0.1 2.4 0.1 0.0 29 H s 0.7 1.3 2.9 0.6 0.1 0.0 29 H py 0.0 0.0 0.0 0.0 0.1 0.0 30 H s 0.2 2.2 5.2 1.9 4.4 0.0 30 H px 0.0 0.0 0.1 0.0 0.2 0.0 30 H py 0.0 0.0 0.0 0.0 0.1 0.0 31 H s 1.7 0.0 0.0 0.2 11.9 0.0 32 H s 0.7 0.0 0.0 0.1 10.5 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 0.3 0.0 33 H s 6.1 0.0 0.0 0.1 8.5 0.0 33 H pz 0.0 0.0 0.0 0.0 0.2 0.0 33 H py 0.2 0.0 0.0 0.0 0.1 0.0 34 H s 6.8 0.0 0.0 0.2 2.6 0.0 34 H pz 0.1 0.0 0.0 0.0 0.0 0.0 34 H py 0.0 0.0 0.0 0.0 0.2 0.0 35 H s 1.8 0.2 0.0 0.0 0.0 2.4 36 H s 0.2 0.0 0.0 0.0 0.0 0.1 37 H s 0.6 0.1 0.0 0.0 0.0 1.5 38 H s 0.0 7.2 3.6 0.1 0.0 0.3 38 H py 0.0 0.2 0.1 0.0 0.0 0.0 39 H s 0.0 0.7 0.4 0.0 0.0 0.2 39 H py 0.0 0.1 0.1 0.0 0.0 0.0 40 H s 0.0 7.8 3.7 0.0 0.0 0.1 40 H px 0.0 0.1 0.1 0.0 0.0 0.0 72 73 74 75 76 77 -0.33256 -0.32371 -0.30350 -0.27760 -0.27526 -0.26821 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.0 0.0 0.0 3.1 7.3 8.2 0 C py 0.1 0.0 0.0 0.0 0.0 0.2 0 C dxz 0.0 0.0 0.0 0.0 0.1 0.1 1 C s 0.0 0.0 0.0 0.1 0.2 0.1 1 C pz 0.0 0.0 0.0 7.1 16.0 19.1 1 C px 0.0 0.0 0.0 0.1 0.1 0.0 1 C py 0.0 0.0 0.0 0.1 0.4 0.2 2 N s 0.0 0.0 0.0 0.0 0.1 0.3 2 N pz 0.2 0.0 0.0 0.2 0.3 0.4 2 N px 0.0 0.1 0.0 0.3 1.5 4.0 2 N py 0.1 0.0 0.0 0.0 0.1 0.5 3 C s 0.0 0.0 0.0 0.0 0.1 0.1 3 C pz 0.8 0.0 0.0 0.2 0.1 0.1 3 C px 0.2 0.0 0.0 0.1 0.5 0.1 3 C py 0.6 0.2 0.0 0.0 0.2 0.6 4 C pz 0.0 0.0 0.0 0.2 0.6 0.5 4 C px 0.0 0.0 0.0 0.0 0.0 0.1 4 C py 0.0 0.0 0.0 0.0 0.0 0.2 5 S s 0.0 0.0 0.0 0.0 0.1 0.1 5 S pz 0.0 0.0 0.0 0.1 0.3 0.7 5 S px 0.0 0.0 0.0 0.2 1.0 0.6 5 S py 0.0 0.0 0.0 0.1 0.5 0.4 5 S dxz 0.0 0.0 0.0 0.6 1.5 0.3 5 S dyz 0.0 0.0 0.0 0.0 0.2 2.1 5 S dx2y2 0.0 0.0 0.0 0.1 0.4 0.1 5 S dxy 0.0 0.0 0.0 0.2 0.6 0.2 6 O pz 0.0 0.0 0.0 1.5 7.0 4.8 6 O px 0.0 0.0 0.0 0.1 1.3 11.8 6 O py 0.0 0.0 0.0 0.0 0.1 5.1 7 O s 0.0 0.0 0.0 0.0 0.0 0.2 7 O pz 0.0 0.0 0.0 1.8 2.9 6.4 7 O px 0.0 0.0 0.0 4.2 11.1 0.5 7 O py 0.0 0.0 0.0 0.0 1.7 5.5 8 N s 0.0 0.0 0.0 0.3 1.8 1.5 8 N pz 0.0 0.0 0.0 0.2 1.7 4.6 8 N px 0.0 0.0 0.0 1.2 5.9 3.6 8 N py 0.0 0.0 0.0 0.0 0.4 1.7 9 C pz 0.0 0.0 0.0 0.2 1.4 1.3 9 C px 0.0 0.0 0.0 0.1 0.4 0.3 9 C py 0.0 0.0 0.0 0.0 0.3 0.3 10 C pz 0.0 0.0 0.0 0.0 0.1 0.5 10 C px 0.0 0.0 0.0 0.1 0.3 0.0 10 C py 0.0 0.0 0.0 0.1 0.7 1.4 10 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 11 C s 0.0 0.0 0.3 0.0 0.0 0.0 11 C pz 1.1 0.8 0.0 0.2 0.3 0.2 11 C px 19.8 0.3 0.0 0.1 0.0 0.0 11 C py 0.0 0.0 0.3 0.1 0.0 0.0 12 C s 0.0 0.0 1.4 0.3 0.1 0.0 12 C pz 2.9 3.2 0.1 0.1 0.3 0.2 12 C px 5.9 0.0 0.1 4.8 1.0 0.0 12 C py 0.0 0.0 1.5 0.4 0.1 0.0 12 C dyz 0.0 0.1 0.0 0.0 0.0 0.0 13 C pz 5.1 12.6 0.0 0.0 0.1 0.0 13 C px 0.1 0.2 0.2 0.8 0.2 0.0 13 C py 0.0 0.0 0.5 0.3 0.1 0.0 13 C dxz 0.1 0.2 0.0 0.0 0.0 0.0 13 C dx2y2 0.0 0.0 1.4 0.5 0.1 0.0 13 C dxy 0.1 0.0 0.2 0.8 0.2 0.0 14 C s 0.6 0.0 0.0 0.1 0.0 0.0 14 C pz 0.1 2.0 0.0 0.0 0.0 0.0 14 C px 0.2 0.0 0.0 0.1 0.0 0.0 14 C py 0.6 0.0 0.1 0.2 0.0 0.0 14 C dxz 0.0 0.3 0.0 0.0 0.0 0.0 14 C dyz 0.0 0.1 0.0 0.0 0.0 0.0 14 C dxy 1.0 0.0 0.0 0.0 0.0 0.0 15 O s 0.1 0.0 0.0 0.0 0.0 0.0 15 O pz 1.7 19.8 0.0 0.2 0.4 0.4 15 O px 0.2 0.7 0.0 0.1 0.0 0.0 15 O py 31.5 0.7 0.5 2.9 0.4 0.0 16 O pz 7.4 23.9 0.1 0.3 1.5 0.7 16 O px 0.8 0.0 0.8 19.5 5.7 0.2 16 O py 0.1 0.3 9.9 35.3 10.7 0.3 17 O pz 6.8 18.2 0.0 0.0 0.0 0.0 17 O px 0.1 0.4 0.0 0.0 0.0 0.0 17 O py 3.7 0.0 0.0 0.2 0.0 0.0 18 O s 0.3 0.8 0.0 0.1 0.0 0.0 18 O pz 1.6 5.8 0.0 0.4 0.2 0.0 18 O px 0.1 0.6 13.8 6.3 2.0 0.1 18 O py 0.0 0.4 50.6 0.1 0.1 0.0 19 C pz 1.0 1.6 0.0 0.0 0.0 0.0 19 C dxz 0.1 0.2 0.0 0.0 0.0 0.0 20 C s 0.1 0.2 0.0 0.0 0.0 0.0 20 C pz 0.5 1.2 0.0 0.1 0.0 0.0 20 C px 0.2 0.1 1.3 0.2 0.1 0.0 20 C py 0.0 0.0 4.1 0.0 0.0 0.0 20 C dxz 0.0 0.0 0.2 0.1 0.0 0.0 20 C dyz 0.0 0.0 0.9 0.0 0.0 0.0 21 H s 0.0 0.0 0.0 0.1 0.2 0.1 21 H pz 0.0 0.0 0.0 0.1 0.2 0.3 22 H s 0.2 0.0 0.0 0.1 0.2 0.7 23 H s 0.0 0.1 0.0 0.0 0.0 0.8 24 H s 0.9 0.0 0.0 0.0 0.1 0.0 25 H s 0.2 0.0 0.0 0.1 0.4 0.3 26 H s 0.0 0.0 0.0 0.4 0.8 0.6 27 H s 0.0 0.0 0.0 0.0 0.1 0.4 28 H s 0.0 0.0 0.0 0.1 0.3 0.2 29 H s 0.0 0.0 0.0 0.1 0.8 1.1 30 H s 0.0 0.0 0.0 0.0 0.1 0.0 31 H s 0.0 0.0 0.0 0.1 0.8 0.7 32 H s 0.0 0.0 0.0 0.1 0.6 0.2 33 H s 0.0 0.0 0.0 0.0 0.1 0.7 33 H px 0.0 0.0 0.0 0.0 0.1 0.1 34 H s 0.0 0.0 0.0 0.0 0.4 1.0 35 H s 0.9 2.1 0.0 0.0 0.0 0.0 36 H s 0.6 0.4 0.0 0.0 0.0 0.0 37 H s 0.1 0.8 0.0 0.0 0.0 0.0 38 H s 0.0 0.2 3.9 0.0 0.0 0.0 39 H s 0.0 0.1 6.8 0.3 0.1 0.0 40 H s 0.1 0.0 0.4 0.4 0.1 0.0 78 79 80 81 82 83 -0.26470 -0.25970 -0.25677 -0.23856 -0.23281 -0.22698 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.4 0.0 0.1 3.7 0.1 5.0 0 C px 0.0 0.3 0.0 0.1 0.0 0.1 0 C py 0.0 0.2 0.1 0.1 0.0 0.0 0 C dxy 0.0 0.2 0.0 0.1 0.0 0.0 1 C s 0.0 0.2 0.8 0.0 0.0 0.0 1 C pz 1.0 0.1 0.0 3.6 0.0 3.3 1 C px 0.0 0.1 1.6 0.6 0.1 0.1 1 C py 0.0 0.4 0.9 0.0 0.0 0.0 2 N s 0.0 0.8 0.2 0.4 0.1 0.0 2 N pz 0.1 0.0 0.0 0.1 0.0 0.1 2 N px 0.1 10.5 1.7 4.8 0.8 0.2 2 N py 0.0 1.1 0.1 0.6 0.1 0.0 3 C pz 0.6 0.0 0.0 0.0 0.1 0.1 3 C px 0.0 0.8 0.1 0.5 0.0 0.1 3 C py 0.2 0.1 0.0 0.0 0.0 0.1 3 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 4 C pz 0.0 0.0 0.0 0.2 0.0 0.2 4 C px 0.0 0.5 0.0 0.3 0.0 0.1 4 C py 0.0 0.4 0.0 0.1 0.0 0.0 5 S pz 0.0 0.2 0.2 0.0 0.0 0.3 5 S px 0.0 0.1 0.1 0.2 0.1 0.0 5 S py 0.0 0.2 0.5 0.0 0.0 0.1 5 S dz2 0.0 0.4 2.5 0.5 0.0 0.2 5 S dxz 0.0 0.0 0.3 0.4 0.1 0.1 5 S dyz 0.0 0.0 1.0 0.1 0.0 0.4 5 S dx2y2 0.0 0.3 0.0 0.0 0.0 0.3 5 S dxy 0.0 1.0 0.6 0.1 0.0 0.1 6 O pz 0.0 0.4 14.6 6.5 0.8 32.4 6 O px 0.1 30.1 8.6 0.2 0.1 3.0 6 O py 0.3 0.0 16.9 0.2 0.0 2.4 7 O s 0.0 0.1 0.1 0.0 0.0 0.0 7 O pz 0.1 2.5 1.2 1.1 0.1 9.5 7 O px 0.0 0.0 2.8 51.7 4.9 3.3 7 O py 0.6 0.1 33.1 3.8 1.2 35.1 8 N s 0.0 1.3 0.1 0.1 0.0 0.0 8 N pz 0.0 16.6 3.3 3.3 0.4 0.2 8 N px 0.0 3.3 0.2 0.1 0.0 0.0 8 N py 0.0 9.1 2.0 1.8 0.3 0.2 9 C s 0.0 0.1 0.0 0.2 0.0 0.1 9 C pz 0.0 1.6 0.0 0.3 0.0 0.2 9 C py 0.0 0.8 0.1 0.1 0.0 0.2 9 C dz2 0.0 0.4 0.1 0.0 0.0 0.0 10 C s 0.0 0.2 0.0 0.0 0.0 0.0 10 C pz 0.0 0.9 0.3 0.2 0.0 0.0 10 C px 0.0 0.6 0.0 0.0 0.0 0.0 10 C py 0.0 0.0 0.7 0.1 0.0 0.0 10 C dz2 0.0 0.3 0.1 0.1 0.0 0.0 10 C dxz 0.0 0.2 0.1 0.0 0.0 0.0 11 C s 0.1 0.0 0.0 0.1 1.0 0.0 11 C pz 25.2 0.0 0.3 0.0 0.1 0.0 11 C px 0.7 0.0 0.0 1.2 12.7 0.1 11 C py 0.1 0.0 0.0 0.1 0.8 0.0 11 C dyz 0.2 0.0 0.0 0.0 0.0 0.0 11 C dxy 0.0 0.0 0.0 0.1 0.6 0.0 12 C s 0.0 0.0 0.0 0.0 0.4 0.0 12 C pz 23.9 0.1 0.2 0.0 1.2 0.0 12 C px 0.1 0.0 0.0 3.4 34.3 0.2 12 C dyz 0.2 0.0 0.0 0.0 0.0 0.0 12 C dxy 0.0 0.0 0.0 0.0 0.1 0.0 13 C pz 0.1 0.0 0.0 0.0 0.1 0.0 13 C px 0.0 0.0 0.0 0.0 0.2 0.0 13 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 13 C dyz 0.3 0.0 0.0 0.0 0.0 0.0 13 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 14 C s 0.0 0.0 0.0 0.0 0.3 0.0 14 C px 0.0 0.0 0.0 0.0 0.2 0.0 14 C py 0.0 0.0 0.0 0.0 0.3 0.0 14 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 14 C dyz 0.1 0.0 0.0 0.0 0.0 0.0 14 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 15 O s 0.0 0.0 0.0 0.0 0.2 0.0 15 O pz 19.7 0.0 0.1 0.0 0.0 0.0 15 O px 0.6 0.0 0.0 0.1 0.7 0.0 15 O py 0.0 0.0 0.0 2.5 23.3 0.1 16 O pz 20.2 0.1 0.3 0.0 0.7 0.0 16 O px 0.7 0.0 0.0 0.1 0.5 0.0 16 O py 1.8 0.0 0.0 1.2 8.1 0.0 17 O py 0.0 0.0 0.0 0.0 0.2 0.0 18 O px 0.3 0.0 0.0 0.0 0.0 0.0 18 O py 0.3 0.0 0.0 0.3 2.6 0.0 21 H s 0.0 0.3 0.4 0.0 0.0 0.0 22 H s 0.1 0.3 0.1 0.0 0.0 0.2 22 H px 0.0 0.1 0.0 0.1 0.0 0.0 23 H s 0.0 0.7 0.1 0.1 0.0 0.0 24 H s 0.3 0.0 0.0 0.0 0.0 0.0 25 H s 0.1 1.2 0.2 0.5 0.0 0.0 26 H s 0.1 0.1 0.0 0.5 0.0 0.4 29 H s 0.0 3.2 0.3 0.6 0.1 0.2 29 H pz 0.0 0.0 0.0 0.1 0.0 0.0 30 H s 0.0 0.1 0.0 0.0 0.0 0.1 31 H s 0.0 1.3 0.3 0.1 0.0 0.0 32 H s 0.0 1.7 0.1 0.0 0.0 0.1 33 H s 0.0 0.8 0.5 0.3 0.0 0.0 34 H s 0.0 2.2 1.0 0.3 0.0 0.0 37 H s 0.0 0.0 0.1 0.0 0.0 0.0 38 H s 0.0 0.0 0.0 0.0 0.1 0.0 84 85 86 87 88 89 -0.21765 -0.15578 -0.08475 -0.08283 -0.07418 -0.01626 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.4 0.0 0.0 0.1 44.0 0.0 0 C px 0.2 0.0 0.0 0.0 0.0 0.0 0 C py 0.6 0.0 0.0 0.0 0.0 0.0 0 C dxz 0.0 0.0 0.0 0.0 0.2 0.0 0 C dxy 0.9 0.0 0.0 0.0 0.0 0.0 1 C s 0.1 0.0 0.0 0.0 0.0 0.0 1 C pz 0.4 0.0 0.0 0.1 23.0 0.0 1 C px 0.9 0.0 0.0 0.0 0.0 0.0 1 C dxz 0.0 0.0 0.0 0.0 0.9 0.0 2 N s 3.8 0.0 0.0 0.0 0.0 0.0 2 N pz 0.0 0.0 0.0 0.0 0.2 0.0 2 N px 35.6 0.1 0.0 0.0 0.0 0.0 2 N py 4.3 0.0 0.0 0.0 0.0 0.0 2 N dyz 0.0 0.0 0.0 0.0 0.6 0.0 3 C s 0.1 0.0 0.0 0.0 0.8 0.0 3 C pz 0.1 0.0 0.0 0.0 0.4 0.0 3 C px 1.5 0.0 0.0 0.0 0.2 0.0 3 C py 0.1 0.1 0.0 0.1 0.4 0.0 3 C dyz 0.2 0.0 0.0 0.0 0.0 0.0 3 C dx2y2 0.5 0.0 0.0 0.0 0.0 0.0 4 C s 0.4 0.0 0.0 0.0 0.0 0.0 4 C px 1.1 0.0 0.0 0.0 0.0 0.0 4 C py 0.8 0.0 0.0 0.0 0.0 0.0 4 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 4 C dxz 0.0 0.0 0.0 0.0 0.7 0.0 4 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 5 S s 0.0 0.0 0.0 0.0 0.0 0.2 5 S pz 0.1 0.0 0.0 0.0 4.3 0.0 5 S dz2 0.0 0.0 0.0 0.0 0.6 0.0 5 S dxz 0.1 0.0 0.0 0.0 1.4 0.0 5 S dyz 0.0 0.0 0.0 0.0 0.9 0.0 5 S dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 5 S dxy 0.8 0.0 0.0 0.0 0.1 0.0 6 O s 0.1 0.0 0.0 0.0 0.1 0.0 6 O pz 2.9 0.0 0.0 0.0 0.2 0.1 6 O px 29.4 0.0 0.0 0.0 0.0 0.0 6 O py 0.0 0.0 0.0 0.0 3.1 0.1 7 O s 0.0 0.0 0.0 0.0 0.2 0.0 7 O pz 0.4 0.0 0.0 0.0 1.7 0.2 7 O px 2.8 0.0 0.0 0.0 2.2 0.0 7 O py 0.2 0.0 0.0 0.0 1.8 0.0 8 N s 0.2 0.0 0.0 0.0 0.3 0.0 8 N pz 0.0 0.0 0.0 0.0 0.1 0.0 8 N px 0.4 0.0 0.0 0.0 0.6 0.0 9 C s 0.0 0.0 0.0 0.0 0.1 0.0 10 C py 0.8 0.0 0.0 0.0 0.0 0.0 11 C s 0.0 0.4 12.6 0.1 0.0 4.5 11 C pz 0.0 12.0 0.0 12.5 0.0 0.1 11 C px 0.0 0.0 13.0 0.0 0.0 27.1 11 C py 0.0 0.2 2.7 0.1 0.0 0.1 11 C dz2 0.0 0.0 0.5 0.0 0.0 0.2 11 C dyz 0.0 0.4 0.0 0.5 0.0 0.0 11 C dx2y2 0.0 0.0 0.7 0.0 0.0 0.8 11 C dxy 0.0 0.0 0.4 0.0 0.0 0.0 12 C s 0.0 0.1 3.7 0.0 0.0 4.6 12 C pz 0.0 14.1 0.0 1.9 0.0 0.1 12 C px 0.1 0.5 17.8 0.0 0.0 10.6 12 C py 0.0 0.0 2.0 0.0 0.0 0.1 12 C dz2 0.0 0.0 0.2 0.0 0.0 0.2 12 C dyz 0.0 0.4 0.0 0.9 0.0 0.0 12 C dx2y2 0.0 0.0 0.6 0.0 0.0 0.7 12 C dxy 0.0 0.0 0.2 0.0 0.0 0.8 13 C s 0.0 0.0 1.3 0.0 0.0 2.8 13 C pz 0.0 11.5 0.0 22.8 0.1 0.0 13 C px 0.0 0.0 1.0 0.0 0.0 3.0 13 C py 0.0 0.0 1.5 0.0 0.0 0.6 13 C dz2 0.0 0.0 0.1 0.0 0.0 0.3 13 C dyz 0.0 0.4 0.0 0.0 0.0 0.0 13 C dxy 0.0 0.0 0.5 0.0 0.0 0.8 14 C s 0.0 0.2 6.6 0.9 0.0 10.8 14 C pz 0.0 15.1 0.4 30.9 0.1 0.9 14 C px 0.0 0.1 6.4 0.1 0.0 2.3 14 C py 0.0 0.1 0.6 0.0 0.0 0.9 14 C dz2 0.0 0.0 0.5 0.2 0.0 1.2 14 C dyz 0.0 0.3 0.0 0.0 0.0 0.0 14 C dx2y2 0.0 0.0 1.0 0.0 0.0 0.1 14 C dxy 0.0 0.0 1.0 0.0 0.0 0.1 15 O s 0.0 0.0 0.5 0.0 0.0 0.9 15 O pz 0.1 18.6 0.2 7.4 0.0 0.1 15 O px 0.0 0.5 0.1 0.0 0.0 3.4 15 O py 0.1 0.3 9.4 0.0 0.0 0.6 16 O s 0.0 0.0 0.2 0.0 0.0 0.0 16 O pz 0.0 17.9 0.0 10.8 0.1 0.0 16 O px 0.0 0.0 0.4 0.0 0.0 0.1 16 O py 0.0 0.0 3.2 0.0 0.0 0.4 17 O s 0.0 0.0 0.9 0.1 0.0 2.3 17 O pz 0.0 3.2 0.2 4.6 0.0 0.2 17 O px 0.0 0.1 0.3 0.3 0.0 0.3 17 O py 0.0 0.1 6.8 0.4 0.0 5.8 18 O s 0.0 0.2 0.1 0.2 0.0 1.5 18 O pz 0.0 0.6 0.0 0.6 0.0 0.3 18 O px 0.0 0.1 0.0 0.2 0.0 1.3 18 O py 0.0 0.0 0.2 0.0 0.0 2.0 18 O dxz 0.0 0.0 0.0 0.1 0.0 0.0 19 C s 0.0 0.0 0.3 0.0 0.0 0.1 19 C px 0.0 0.0 0.5 0.1 0.0 1.5 19 C py 0.0 0.0 0.1 0.1 0.0 0.2 19 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.2 20 C s 0.0 0.2 0.0 0.4 0.0 0.0 20 C pz 0.0 0.3 0.0 0.7 0.0 1.2 20 C py 0.0 0.2 0.0 0.1 0.0 0.0 21 H pz 0.0 0.0 0.0 0.0 0.7 0.0 22 H s 0.6 0.0 0.0 0.0 1.7 0.0 22 H px 0.7 0.0 0.0 0.0 0.0 0.0 22 H py 0.2 0.0 0.0 0.0 0.1 0.0 23 H s 2.2 0.0 0.0 0.1 0.4 0.2 24 H s 0.0 0.1 0.1 0.0 0.1 0.0 25 H s 3.2 0.0 0.0 0.0 0.1 0.0 26 H s 0.0 0.0 0.0 0.0 3.0 0.1 27 H s 0.4 0.0 0.0 0.0 1.0 0.0 28 H s 0.0 0.0 0.0 0.0 0.8 0.0 30 H s 0.1 0.0 0.0 0.0 0.2 0.0 33 H s 0.3 0.0 0.0 0.0 0.0 0.0 33 H px 0.1 0.0 0.0 0.0 0.0 0.0 33 H py 0.1 0.0 0.0 0.0 0.0 0.0 35 H s 0.0 0.1 0.1 0.2 0.0 0.1 36 H s 0.0 0.0 0.1 0.0 0.0 0.1 37 H s 0.0 0.2 0.3 0.3 0.0 0.1 38 H s 0.0 0.1 0.1 0.1 0.0 0.3 40 H s 0.0 0.1 0.0 0.2 0.0 0.1 90 91 92 93 94 95 -0.01358 0.00272 0.01418 0.02905 0.03293 0.04434 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 1.8 0.0 0.0 0.0 0.1 0 C pz 0.1 0.9 0.0 0.0 0.0 2.1 0 C px 0.1 1.3 0.0 0.0 0.1 0.0 0 C py 0.1 1.2 0.0 0.0 0.3 0.1 0 C dz2 0.0 0.1 0.0 0.0 0.1 0.1 0 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 0 C dx2y2 0.1 0.4 0.0 0.0 0.0 0.1 1 C s 3.1 1.0 0.0 0.6 1.9 0.1 1 C pz 0.1 1.6 0.0 0.2 1.2 6.0 1 C px 5.0 0.9 0.1 0.0 0.0 0.1 1 C py 0.8 2.4 0.0 0.2 0.6 0.6 1 C dz2 0.2 0.1 0.0 0.0 0.1 0.0 1 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 1 C dx2y2 0.0 1.8 0.0 0.0 0.1 0.2 1 C dxy 0.3 0.4 0.0 0.0 0.0 0.0 2 N s 0.0 0.0 0.1 0.5 2.3 0.4 2 N pz 0.0 0.0 0.0 0.4 0.6 0.5 2 N px 0.0 0.0 0.0 0.1 0.2 0.3 2 N py 0.1 0.0 0.0 0.0 0.0 0.1 3 C s 0.0 0.0 0.3 0.9 0.7 0.4 3 C pz 0.0 0.0 0.2 0.1 0.6 0.2 3 C px 0.0 0.0 0.0 0.4 1.1 1.0 3 C py 0.0 0.0 0.0 0.2 0.0 0.0 3 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 4 C s 0.5 0.3 0.1 1.9 3.0 3.0 4 C pz 0.0 0.0 0.0 0.0 0.1 0.2 4 C px 0.1 0.4 0.0 0.5 0.7 0.5 4 C py 0.0 0.5 0.0 0.1 0.1 0.3 4 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 4 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 5 S s 20.3 1.2 0.1 0.1 0.1 0.0 5 S pz 0.0 1.9 0.1 0.8 4.8 16.5 5 S px 0.2 3.8 0.0 0.6 1.1 0.0 5 S py 2.9 22.0 0.1 0.0 0.0 1.5 5 S dz2 0.0 0.2 0.0 0.0 0.5 2.9 5 S dxz 0.1 1.1 0.0 0.0 0.2 0.6 5 S dyz 0.1 2.9 0.0 0.0 0.0 0.1 5 S dx2y2 0.5 7.3 0.0 0.0 0.0 0.1 5 S dxy 0.0 0.2 0.0 0.3 0.9 0.8 6 O s 1.5 0.7 0.0 0.0 0.0 0.0 6 O pz 6.3 2.3 0.0 0.0 0.1 1.7 6 O px 1.2 0.5 0.0 0.3 0.7 0.0 6 O py 18.2 6.3 0.0 0.5 1.2 1.6 7 O s 1.0 0.2 0.0 0.0 0.1 1.0 7 O pz 16.0 2.3 0.0 0.0 0.5 6.6 7 O px 0.6 0.2 0.0 0.2 0.8 0.8 7 O py 0.0 6.4 0.0 0.0 0.1 0.1 8 N s 1.3 3.3 0.0 0.1 0.4 1.0 8 N pz 2.8 1.9 0.0 0.1 0.3 0.0 8 N px 2.5 2.7 0.1 0.2 0.6 0.9 8 N py 3.0 2.5 0.0 0.1 0.2 0.1 8 N dz2 0.0 0.0 0.0 0.0 0.0 0.1 8 N dxz 0.0 0.7 0.0 0.0 0.0 0.0 8 N dx2y2 0.0 0.2 0.0 0.0 0.0 0.1 8 N dxy 0.3 0.0 0.0 0.0 0.2 0.3 9 C s 0.0 0.3 0.0 0.3 1.0 2.8 9 C pz 0.4 0.1 0.0 0.0 0.2 0.3 9 C px 0.0 0.6 0.0 0.0 0.0 0.1 9 C dz2 0.4 0.1 0.0 0.0 0.1 0.1 10 C s 0.1 1.3 0.0 0.0 0.0 0.4 10 C pz 0.0 0.2 0.0 0.0 0.0 0.0 10 C px 0.1 0.7 0.0 0.1 0.3 0.4 10 C py 0.1 1.0 0.0 0.0 0.0 0.0 10 C dx2y2 0.2 0.4 0.0 0.0 0.0 0.0 11 C s 0.1 0.0 1.0 1.0 0.9 0.2 11 C pz 0.0 0.1 19.7 3.2 0.4 0.1 11 C px 0.2 0.0 0.3 0.5 0.0 0.0 11 C py 0.0 0.0 0.6 3.2 2.4 0.2 11 C dz2 0.0 0.0 0.1 0.1 0.1 0.0 11 C dyz 0.0 0.0 0.3 0.0 0.0 0.0 11 C dx2y2 0.0 0.0 0.2 0.3 0.2 0.1 12 C s 0.1 0.0 1.0 4.3 2.7 0.3 12 C pz 0.0 0.1 29.2 3.4 0.1 0.0 12 C px 0.1 0.0 0.1 0.5 0.0 0.2 12 C py 0.0 0.0 0.1 0.3 0.0 0.1 12 C dz2 0.0 0.0 0.1 0.2 0.3 0.1 12 C dx2y2 0.0 0.0 0.2 0.9 0.8 0.1 13 C s 0.1 0.0 0.6 7.6 3.5 0.4 13 C pz 0.0 0.0 17.6 1.0 0.1 0.2 13 C px 0.0 0.0 0.0 0.2 0.1 0.0 13 C py 0.0 0.0 0.3 0.7 0.6 0.3 13 C dz2 0.0 0.0 0.1 1.2 0.4 0.0 13 C dyz 0.0 0.0 0.4 0.1 0.0 0.0 14 C s 0.1 0.0 0.9 1.9 1.1 0.1 14 C pz 0.0 0.0 6.3 2.0 0.2 0.0 14 C px 0.0 0.0 0.1 0.4 0.2 0.0 14 C py 0.0 0.0 2.0 3.7 2.5 0.2 14 C dz2 0.0 0.0 0.2 0.3 0.2 0.0 14 C dyz 0.0 0.0 0.2 0.1 0.0 0.0 14 C dxy 0.0 0.0 0.2 0.3 0.2 0.0 15 O s 0.0 0.0 0.1 0.2 0.1 0.0 15 O pz 0.0 0.0 0.3 0.0 0.0 0.0 15 O px 0.0 0.0 0.1 0.4 0.2 0.0 15 O py 0.0 0.0 0.2 0.5 0.4 0.0 16 O s 0.0 0.0 0.0 0.6 0.1 0.0 16 O pz 0.0 0.0 3.5 0.2 0.0 0.0 16 O px 0.0 0.0 0.1 3.0 0.9 0.0 16 O py 0.0 0.0 0.0 0.5 0.2 0.0 17 O s 0.0 0.0 1.0 3.1 2.0 0.1 17 O pz 0.0 0.0 0.8 0.1 0.0 0.0 17 O px 0.0 0.0 0.0 0.1 0.1 0.0 17 O py 0.0 0.0 0.7 2.4 1.6 0.0 18 O s 0.0 0.0 0.1 2.8 0.4 0.1 18 O pz 0.0 0.0 0.1 0.9 0.2 0.1 18 O px 0.0 0.0 0.5 1.4 0.8 0.0 18 O py 0.0 0.0 0.3 0.3 0.2 0.0 18 O dxz 0.0 0.0 0.2 0.0 0.0 0.0 19 C s 0.0 0.1 0.0 0.1 0.3 0.3 19 C pz 0.0 0.0 0.2 0.1 0.1 0.0 19 C px 0.0 0.0 1.3 5.4 3.6 0.3 19 C py 0.0 0.0 0.4 0.8 0.4 0.1 19 C dz2 0.0 0.0 0.0 0.1 0.1 0.0 19 C dxz 0.0 0.0 0.0 0.1 0.0 0.0 19 C dx2y2 0.0 0.0 0.1 0.4 0.2 0.0 20 C s 0.0 0.0 0.6 0.4 0.1 0.0 20 C pz 0.0 0.0 0.8 4.0 0.4 0.3 20 C px 0.0 0.0 0.1 0.4 0.0 0.1 20 C dz2 0.0 0.0 0.0 0.1 0.0 0.0 20 C dxz 0.0 0.0 0.0 0.2 0.0 0.0 21 H s 1.9 1.9 0.0 2.0 5.6 1.0 21 H pz 0.0 0.1 0.0 0.0 0.1 0.4 21 H px 0.5 0.0 0.0 0.0 0.0 0.0 21 H py 0.3 0.1 0.0 0.4 1.2 0.2 22 H s 0.1 0.1 0.1 2.7 7.3 2.7 22 H pz 0.0 0.0 0.0 0.3 0.9 0.4 22 H px 0.0 0.0 0.0 0.2 0.5 0.2 22 H py 0.0 0.0 0.0 0.0 0.1 0.0 23 H s 0.0 0.0 0.7 1.0 0.0 0.0 23 H px 0.0 0.0 0.0 0.1 0.1 0.1 23 H py 0.0 0.0 0.1 0.1 0.0 0.0 24 H s 0.0 0.0 0.4 0.2 0.8 0.6 24 H px 0.0 0.0 0.0 0.0 0.1 0.1 24 H py 0.0 0.0 0.2 0.0 0.3 0.1 25 H s 0.0 0.0 0.1 2.2 3.2 2.6 25 H pz 0.0 0.0 0.0 0.1 0.2 0.1 25 H px 0.0 0.0 0.0 0.4 0.5 0.4 26 H s 0.2 0.0 0.2 2.3 1.9 6.2 26 H pz 0.0 0.0 0.0 0.5 0.6 1.2 26 H py 0.0 0.0 0.0 0.0 0.0 0.2 27 H s 0.4 0.1 0.1 1.7 4.3 0.1 27 H pz 0.0 0.0 0.0 0.1 0.2 0.0 27 H px 0.0 0.0 0.0 0.1 0.2 0.0 27 H py 0.1 0.0 0.0 0.3 0.8 0.0 28 H s 0.4 0.7 0.0 2.7 4.8 5.1 28 H pz 0.0 0.0 0.0 0.2 0.2 0.5 28 H px 0.0 0.2 0.0 0.1 0.3 0.3 28 H py 0.0 0.0 0.0 0.4 0.7 0.4 29 H s 1.2 0.0 0.0 0.1 0.2 0.7 29 H pz 0.1 0.0 0.0 0.0 0.0 0.2 30 H s 0.8 0.1 0.0 0.4 1.8 4.8 30 H px 0.1 0.0 0.0 0.1 0.4 1.1 31 H s 0.0 0.2 0.0 0.4 1.3 1.3 31 H px 0.0 0.0 0.0 0.0 0.1 0.1 31 H py 0.0 0.0 0.0 0.0 0.1 0.2 32 H s 0.1 0.9 0.0 0.1 0.4 1.8 32 H pz 0.0 0.0 0.0 0.0 0.0 0.1 32 H px 0.0 0.2 0.0 0.0 0.1 0.3 33 H s 0.9 0.6 0.0 0.0 0.0 0.1 34 H s 0.1 1.3 0.0 0.0 0.0 0.5 34 H pz 0.0 0.3 0.0 0.0 0.0 0.1 35 H s 0.0 0.0 0.0 0.6 0.1 0.5 35 H pz 0.0 0.0 0.0 0.3 0.1 0.1 35 H px 0.0 0.0 0.1 0.1 0.1 0.0 36 H s 0.0 0.0 0.0 0.1 0.0 0.3 36 H px 0.0 0.0 0.1 0.3 0.2 0.0 36 H py 0.0 0.0 0.0 0.1 0.0 0.1 37 H s 0.2 0.3 0.6 0.7 0.1 0.7 37 H px 0.0 0.0 0.1 0.3 0.2 0.0 38 H s 0.0 0.0 0.0 0.1 0.0 0.1 39 H pz 0.0 0.0 0.0 0.2 0.0 0.0 40 H s 0.0 0.0 0.8 0.0 0.1 0.3 40 H pz 0.0 0.0 0.0 0.3 0.0 0.0 40 H px 0.0 0.0 0.1 0.0 0.0 0.1 96 97 98 99 100 101 0.05409 0.05735 0.06039 0.06736 0.07114 0.07829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.2 0.2 0.7 0.0 0.1 0 C pz 0.0 0.1 0.2 0.2 0.4 0.1 0 C px 0.2 0.2 0.0 0.2 0.2 0.1 0 C py 0.2 0.4 0.1 0.1 0.1 0.5 0 C dx2y2 0.1 0.2 0.1 0.1 0.0 0.4 1 C s 3.5 5.1 0.1 0.4 0.4 0.2 1 C pz 0.0 0.5 0.1 1.3 0.8 0.0 1 C px 2.3 4.1 0.1 1.1 0.1 0.2 1 C py 0.1 0.2 0.4 0.8 0.0 0.8 1 C dz2 0.4 0.5 0.0 0.0 0.0 0.1 1 C dxy 0.1 0.3 0.0 0.3 0.0 0.0 2 N s 0.6 1.1 0.2 0.3 0.1 0.2 2 N pz 0.2 0.4 0.5 0.0 0.2 0.8 2 N px 0.1 0.2 0.2 0.0 0.0 0.1 2 N py 0.0 0.0 0.6 0.1 0.2 1.9 2 N dz2 0.0 0.0 0.1 0.0 0.0 0.2 3 C s 0.3 0.3 0.1 0.2 0.0 0.8 3 C pz 0.2 0.2 0.2 0.1 0.0 0.9 3 C px 0.2 0.3 0.7 0.0 0.2 0.8 3 C py 0.0 0.0 0.6 0.0 0.3 0.3 3 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.1 4 C s 0.0 0.1 0.0 0.0 0.4 1.7 4 C pz 0.1 0.1 0.8 0.1 0.3 0.8 4 C px 0.1 0.2 0.2 0.0 0.0 0.2 4 C py 0.1 0.2 0.4 0.0 0.6 3.6 4 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 4 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 4 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 5 S s 0.4 0.3 0.0 0.2 0.0 0.1 5 S pz 0.0 1.2 0.1 5.5 2.1 0.0 5 S px 6.1 11.9 0.4 1.6 0.1 1.9 5 S py 1.2 2.6 0.0 0.1 0.2 0.0 5 S dz2 0.3 1.7 0.0 0.4 0.5 0.0 5 S dxz 0.0 0.1 0.1 0.6 0.1 0.0 5 S dx2y2 0.3 0.4 0.0 0.0 0.0 0.0 5 S dxy 1.5 2.1 0.1 1.1 0.0 0.3 6 O s 0.0 0.0 0.0 0.1 0.1 0.0 6 O pz 0.0 0.3 0.0 0.7 0.2 0.0 6 O px 1.1 2.0 0.2 0.9 0.0 0.2 6 O py 0.0 0.1 0.0 0.6 0.3 0.1 7 O s 0.2 0.3 0.0 0.1 0.1 0.0 7 O pz 0.2 3.1 0.0 0.9 0.8 0.0 7 O px 0.6 0.7 0.2 1.9 0.2 0.2 7 O py 0.3 0.0 0.1 0.0 0.0 0.0 8 N s 0.0 0.0 0.3 3.0 0.8 0.0 8 N pz 0.3 0.7 0.0 0.3 0.0 0.1 8 N px 0.0 0.0 0.1 0.9 0.2 0.1 8 N py 0.2 0.6 0.1 0.2 0.0 0.1 8 N dyz 0.1 0.1 0.0 0.0 0.0 0.0 8 N dx2y2 0.1 0.2 0.0 0.0 0.0 0.0 9 C s 0.0 0.1 0.6 2.0 0.4 0.1 9 C pz 0.1 0.0 0.0 0.6 0.1 0.0 9 C px 0.0 0.1 0.1 0.7 0.4 0.3 9 C py 0.2 0.3 0.4 3.7 1.3 0.0 9 C dxy 0.0 0.0 0.0 0.3 0.1 0.0 10 C s 0.5 1.0 0.2 2.2 0.6 0.1 10 C pz 0.1 0.2 0.0 0.2 0.0 0.0 10 C px 0.1 0.0 0.2 1.7 0.8 0.3 10 C py 0.0 0.0 0.0 0.2 0.0 0.0 10 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 11 C s 0.2 0.0 0.8 0.1 0.8 0.3 11 C pz 0.0 0.1 0.2 0.0 0.5 0.3 11 C px 1.0 0.5 0.6 0.0 0.7 1.0 11 C py 0.0 0.2 0.1 0.1 0.2 2.0 11 C dx2y2 0.0 0.0 0.2 0.0 0.2 0.1 12 C s 0.2 0.2 1.1 0.1 0.0 0.8 12 C pz 0.0 0.2 0.2 0.1 0.4 0.9 12 C px 0.1 0.0 1.1 0.0 0.4 0.1 12 C py 0.0 0.0 1.4 0.0 1.2 0.9 12 C dz2 0.0 0.0 0.1 0.0 0.0 0.1 12 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.3 13 C s 0.1 0.1 2.8 0.1 2.2 3.0 13 C pz 0.0 0.1 0.0 0.5 1.5 0.2 13 C px 0.1 0.0 0.1 0.0 0.1 0.2 13 C py 0.0 0.1 2.8 0.0 1.0 0.3 13 C dz2 0.0 0.0 0.7 0.0 0.5 0.3 14 C s 0.6 0.2 0.6 0.0 0.7 0.8 14 C pz 0.0 0.1 0.1 0.0 0.1 0.1 14 C px 1.2 1.0 0.2 0.1 0.9 3.1 14 C py 0.8 0.4 1.1 0.0 1.1 0.8 14 C dx2y2 0.4 0.3 0.1 0.0 0.2 0.6 15 O s 0.2 0.1 0.0 0.0 0.1 0.3 15 O px 1.6 1.0 0.0 0.0 0.2 0.7 15 O py 0.2 0.1 0.1 0.0 0.1 0.0 16 O s 0.0 0.0 0.7 0.0 0.2 0.3 16 O pz 0.0 0.0 0.0 0.0 0.2 0.0 16 O px 0.1 0.0 2.1 0.0 1.3 1.3 16 O py 0.0 0.0 0.0 0.0 0.2 0.3 17 O s 0.7 0.2 0.5 0.0 0.8 0.6 17 O pz 0.0 0.0 0.0 0.0 0.1 0.1 17 O px 1.1 0.6 0.5 0.0 1.5 2.1 17 O py 0.2 0.0 0.0 0.0 0.1 0.4 17 O dx2y2 0.2 0.1 0.0 0.0 0.1 0.2 18 O s 0.0 0.0 2.4 0.1 2.1 0.2 18 O pz 0.0 0.0 0.9 0.3 3.1 0.2 18 O px 0.0 0.0 0.6 0.0 0.4 1.0 19 C s 13.4 6.9 0.0 0.0 0.0 0.0 19 C pz 0.1 0.1 0.0 0.0 0.0 0.0 19 C px 0.6 0.2 2.5 0.1 5.3 6.3 19 C py 0.4 0.4 0.3 0.0 0.5 0.7 19 C dz2 0.0 0.0 0.1 0.0 0.2 0.3 19 C dx2y2 0.0 0.0 0.1 0.0 0.2 0.2 20 C s 0.0 0.0 3.8 4.9 9.4 0.1 20 C pz 0.1 0.1 7.3 0.5 2.4 0.2 20 C px 0.0 0.0 1.0 0.1 0.6 0.0 20 C py 0.0 0.0 0.2 0.0 0.1 0.1 20 C dz2 0.0 0.0 0.5 0.0 0.1 0.0 20 C dxz 0.0 0.0 0.3 0.0 0.1 0.1 21 H s 3.7 4.6 1.4 3.3 0.5 0.8 21 H pz 0.0 0.0 0.0 0.1 0.1 0.0 21 H px 0.2 0.4 0.0 0.3 0.0 0.0 21 H py 1.0 1.3 0.2 0.6 0.1 0.1 22 H s 2.1 4.5 3.7 0.1 1.0 6.9 22 H pz 0.3 0.6 0.6 0.0 0.2 1.1 22 H px 0.1 0.2 0.2 0.0 0.1 0.4 22 H py 0.1 0.1 0.0 0.0 0.0 0.0 23 H s 0.4 0.1 0.3 0.2 0.1 1.4 23 H px 0.1 0.0 0.1 0.0 0.0 0.0 23 H py 0.0 0.0 0.0 0.0 0.0 0.4 24 H s 0.2 0.2 1.4 0.0 0.5 4.4 24 H pz 0.0 0.0 0.1 0.0 0.0 0.5 24 H py 0.1 0.1 0.2 0.0 0.1 0.8 25 H s 0.8 1.0 2.5 0.4 0.4 0.6 25 H px 0.2 0.2 0.4 0.1 0.1 0.1 26 H s 0.1 0.0 1.8 0.2 1.8 5.9 26 H pz 0.0 0.0 0.2 0.0 0.4 1.3 26 H px 0.0 0.0 0.1 0.0 0.0 0.2 26 H py 0.0 0.0 0.0 0.0 0.0 0.2 27 H s 0.5 0.6 0.2 0.1 1.4 9.6 27 H pz 0.0 0.0 0.1 0.0 0.2 1.2 27 H py 0.1 0.1 0.0 0.0 0.1 1.1 28 H s 0.2 0.2 2.1 0.2 0.2 2.1 28 H px 0.0 0.0 0.2 0.0 0.0 0.2 28 H py 0.0 0.0 0.2 0.0 0.0 0.0 29 H s 0.3 0.5 0.2 0.7 0.0 0.0 29 H py 0.0 0.0 0.1 0.4 0.1 0.0 30 H s 0.1 0.1 0.7 3.9 1.4 0.8 30 H pz 0.0 0.0 0.0 0.3 0.1 0.0 30 H px 0.0 0.0 0.2 1.0 0.4 0.2 30 H py 0.0 0.0 0.0 0.3 0.1 0.0 31 H s 0.6 0.4 1.6 8.6 2.2 0.0 31 H px 0.1 0.0 0.2 1.4 0.4 0.0 31 H py 0.0 0.0 0.2 0.7 0.2 0.0 32 H s 0.1 0.5 0.4 4.6 1.8 0.7 32 H pz 0.0 0.0 0.1 0.7 0.2 0.0 32 H px 0.0 0.1 0.0 0.6 0.2 0.1 32 H py 0.0 0.0 0.0 0.3 0.1 0.0 33 H s 0.2 0.3 0.1 0.9 0.2 0.0 33 H pz 0.1 0.1 0.0 0.1 0.0 0.0 33 H px 0.0 0.0 0.0 0.3 0.1 0.0 33 H py 0.0 0.1 0.0 0.1 0.0 0.0 34 H s 0.5 1.3 0.3 3.3 0.7 0.0 34 H pz 0.1 0.2 0.1 0.7 0.2 0.0 35 H s 11.6 6.5 0.5 0.0 1.1 2.2 35 H pz 2.0 1.1 0.2 0.0 0.4 0.7 35 H px 0.6 0.3 0.0 0.0 0.1 0.1 35 H py 0.4 0.3 0.0 0.0 0.0 0.0 36 H s 14.3 8.8 0.1 0.0 0.3 0.3 36 H pz 0.8 0.5 0.0 0.0 0.0 0.0 36 H px 1.0 0.6 0.1 0.0 0.2 0.2 36 H py 1.8 1.0 0.1 0.0 0.2 0.2 37 H s 5.3 1.5 0.3 0.0 0.3 0.3 37 H pz 0.5 0.2 0.0 0.0 0.0 0.1 37 H px 0.0 0.0 0.1 0.0 0.3 0.3 37 H py 1.1 0.4 0.0 0.0 0.0 0.0 38 H s 0.1 0.2 6.8 5.2 6.7 0.0 38 H pz 0.0 0.0 0.0 0.2 0.9 0.0 38 H px 0.0 0.0 0.2 0.0 0.0 0.0 38 H py 0.0 0.0 1.9 1.1 1.0 0.0 39 H s 0.1 0.1 6.9 4.9 6.1 0.6 39 H pz 0.0 0.0 0.0 0.1 0.5 0.0 39 H px 0.0 0.0 1.2 0.5 0.3 0.1 39 H py 0.0 0.0 0.9 0.7 0.9 0.1 40 H s 0.1 0.0 8.6 5.3 6.0 0.1 40 H pz 0.0 0.0 0.5 0.0 0.1 0.0 40 H px 0.0 0.0 1.7 1.2 1.6 0.0 40 H py 0.0 0.0 0.1 0.1 0.1 0.0 102 103 104 105 106 107 0.08510 0.09477 0.09774 0.10409 0.10826 0.11123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.5 0.2 0.1 0.3 0.0 0.1 0 C pz 0.1 0.1 0.1 0.0 0.2 0.2 0 C px 0.5 0.3 0.0 0.0 0.0 0.0 0 C py 1.3 0.1 0.0 1.1 0.0 0.0 0 C dz2 0.1 0.0 0.0 0.1 0.0 0.0 0 C dx2y2 0.8 0.1 0.0 0.4 0.0 0.0 0 C dxy 0.2 0.1 0.0 0.0 0.0 0.0 1 C s 0.5 0.8 0.0 0.0 0.0 0.0 1 C pz 0.1 0.3 0.2 0.2 0.0 0.2 1 C px 1.6 0.2 0.0 0.1 0.2 0.0 1 C py 2.8 0.4 0.2 0.1 0.0 0.1 1 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 1 C dx2y2 0.3 0.0 0.0 0.1 0.0 0.0 1 C dxy 0.4 0.0 0.0 0.0 0.0 0.0 2 N s 3.4 0.3 0.1 2.6 0.2 0.0 2 N pz 0.2 0.2 0.0 0.2 0.0 0.0 2 N px 0.2 0.1 0.0 0.4 0.4 0.0 2 N py 0.2 0.2 0.0 0.1 0.0 0.0 2 N dxy 0.1 0.1 0.0 0.0 0.0 0.0 3 C s 1.0 0.6 0.3 0.1 4.9 0.0 3 C pz 0.5 0.6 0.0 1.0 0.5 0.0 3 C px 0.1 0.1 0.0 0.1 0.0 0.1 3 C py 0.0 0.2 0.7 0.1 0.5 0.1 3 C dyz 0.1 0.1 0.0 0.1 0.0 0.0 4 C s 1.2 3.2 0.0 0.2 0.5 0.0 4 C pz 0.2 2.0 0.3 0.1 1.2 1.9 4 C px 0.3 0.2 0.0 1.4 0.2 0.0 4 C py 0.4 2.4 0.2 1.7 0.2 0.2 4 C dxz 0.0 0.0 0.0 0.1 0.0 0.0 4 C dyz 0.0 0.2 0.0 0.2 0.0 0.0 4 C dx2y2 0.1 0.2 0.0 0.2 0.0 0.0 4 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 5 S s 0.2 0.1 0.0 0.1 0.0 0.0 5 S pz 0.0 0.1 0.1 0.5 0.1 0.0 5 S px 2.8 1.3 0.1 0.0 0.1 0.0 5 S py 0.0 0.1 0.1 0.1 0.0 0.2 5 S dz2 0.1 0.0 0.0 0.1 0.1 0.0 5 S dyz 0.0 0.1 0.0 0.0 0.0 0.0 5 S dxy 0.2 0.5 0.0 0.0 0.1 0.0 6 O s 0.0 0.0 0.0 0.1 0.0 0.0 6 O pz 0.0 0.1 0.0 0.0 0.0 0.1 6 O px 0.0 0.3 0.0 0.0 0.0 0.0 6 O py 0.1 0.1 0.0 0.6 0.0 0.0 7 O pz 0.0 0.0 0.1 0.0 0.2 0.0 7 O px 0.2 0.3 0.1 0.0 0.0 0.0 8 N s 0.2 0.1 0.0 1.7 0.0 0.0 8 N pz 0.1 0.2 0.0 0.0 0.0 0.0 8 N px 0.2 0.0 0.0 0.1 0.0 0.0 8 N py 0.4 0.0 0.0 0.2 0.0 0.0 8 N dxz 0.0 0.0 0.0 0.1 0.0 0.0 8 N dyz 0.2 0.0 0.0 0.7 0.0 0.0 9 C s 0.1 0.2 0.0 1.1 0.2 0.1 9 C px 5.0 0.2 0.1 7.1 0.0 0.0 9 C py 0.1 0.2 0.0 0.2 0.2 0.0 9 C dxz 0.1 0.0 0.0 0.2 0.0 0.0 9 C dx2y2 0.1 0.0 0.0 0.6 0.0 0.0 10 C s 2.1 0.7 0.0 1.5 0.3 0.1 10 C pz 0.2 0.1 0.0 3.1 0.1 0.0 10 C px 3.5 0.1 0.1 2.6 0.0 0.0 10 C py 0.0 0.0 0.0 0.5 0.0 0.0 10 C dz2 0.0 0.0 0.0 0.4 0.0 0.0 10 C dxz 0.1 0.0 0.0 0.3 0.0 0.0 10 C dx2y2 0.1 0.0 0.0 0.1 0.0 0.0 10 C dxy 0.0 0.0 0.0 0.2 0.0 0.0 11 C s 0.1 0.3 0.0 0.0 0.8 0.2 11 C pz 0.0 0.0 0.0 0.0 0.1 0.2 11 C px 0.1 0.3 0.1 0.0 0.0 0.0 11 C py 0.3 2.9 0.4 0.0 0.1 0.6 11 C dx2y2 0.0 0.1 0.0 0.0 0.3 0.1 12 C s 0.3 2.4 0.3 0.0 1.0 0.8 12 C pz 0.0 0.0 0.0 0.0 0.5 1.4 12 C px 0.0 0.1 0.1 0.0 0.1 0.2 12 C py 0.0 0.0 0.0 0.0 0.3 0.1 12 C dz2 0.0 0.3 0.0 0.0 0.0 0.1 12 C dx2y2 0.1 0.9 0.1 0.0 0.0 0.3 13 C s 0.3 1.3 0.3 0.0 0.0 0.1 13 C pz 0.0 0.2 0.0 0.0 0.1 0.4 13 C px 0.1 0.4 0.0 0.0 0.0 0.7 13 C py 0.2 2.1 0.2 0.0 0.2 2.1 14 C s 0.0 0.0 1.0 0.0 0.6 0.0 14 C pz 0.1 0.0 0.2 0.0 1.6 0.0 14 C px 0.7 4.3 0.9 0.1 1.0 0.7 14 C py 0.0 0.3 0.8 0.0 0.4 0.1 14 C dz2 0.0 0.0 0.3 0.0 0.0 0.0 14 C dx2y2 0.1 0.6 0.0 0.0 0.1 0.1 14 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 15 O s 0.1 0.4 0.2 0.0 0.0 0.1 15 O pz 0.1 0.1 0.0 0.0 0.0 0.0 15 O px 0.2 1.7 0.6 0.0 0.6 0.3 16 O px 0.0 0.0 0.0 0.0 0.0 0.2 16 O py 0.0 0.2 0.0 0.0 0.0 0.1 17 O s 0.0 0.0 0.7 0.0 0.1 0.0 17 O pz 0.0 0.2 0.0 0.0 0.7 0.0 17 O px 0.0 0.3 6.8 0.0 0.9 0.1 17 O py 0.2 0.8 0.2 0.0 0.0 0.1 17 O dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 17 O dxy 0.0 0.0 0.4 0.0 0.0 0.0 18 O s 0.1 1.3 0.1 0.0 0.3 0.2 18 O pz 0.2 2.1 0.3 0.0 0.9 0.1 18 O px 0.1 0.1 0.1 0.0 0.0 0.2 18 O py 0.0 0.1 0.0 0.0 0.0 0.1 18 O dz2 0.0 0.0 0.0 0.0 0.0 0.1 18 O dxz 0.0 0.0 0.0 0.0 0.0 0.1 19 C s 0.0 0.1 1.0 0.0 0.0 0.0 19 C pz 0.1 0.9 5.3 0.0 6.6 0.0 19 C px 0.0 1.0 11.1 0.0 3.7 0.2 19 C py 0.0 0.7 5.5 0.1 0.1 0.2 19 C dz2 0.0 0.2 0.0 0.0 0.5 0.0 19 C dxz 0.0 0.1 0.1 0.0 0.3 0.0 19 C dyz 0.0 0.0 0.5 0.0 0.3 0.0 19 C dx2y2 0.0 0.0 0.9 0.0 0.0 0.0 19 C dxy 0.0 0.0 1.5 0.0 0.0 0.0 20 C s 0.2 1.4 0.2 0.0 0.1 0.0 20 C pz 0.4 4.5 0.5 0.0 1.0 2.4 20 C px 0.1 0.3 0.2 0.0 0.5 11.6 20 C py 0.0 0.1 0.1 0.0 0.8 2.1 20 C dz2 0.0 0.3 0.1 0.0 0.2 0.0 20 C dxz 0.0 0.1 0.0 0.0 0.1 0.1 20 C dyz 0.0 0.1 0.0 0.0 0.0 0.1 20 C dx2y2 0.0 0.0 0.0 0.0 0.0 1.3 20 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 21 H s 8.5 0.4 0.2 0.2 0.0 0.1 21 H px 0.3 0.1 0.0 0.0 0.0 0.0 21 H py 1.9 0.0 0.0 0.0 0.0 0.0 22 H s 6.4 1.7 0.4 5.2 1.3 0.0 22 H pz 1.1 0.2 0.0 0.9 0.3 0.0 22 H px 0.2 0.1 0.0 0.1 0.0 0.0 22 H py 0.5 0.1 0.0 0.4 0.0 0.0 23 H s 0.9 0.6 2.1 0.1 7.9 0.0 23 H pz 0.1 0.0 0.1 0.1 0.1 0.0 23 H px 0.0 0.0 0.1 0.0 0.5 0.0 23 H py 0.2 0.2 0.2 0.0 1.6 0.0 24 H s 0.4 1.9 0.2 0.1 2.6 0.2 24 H pz 0.2 0.2 0.0 0.0 0.4 0.0 24 H py 0.0 0.4 0.0 0.1 0.6 0.0 25 H s 1.0 0.1 0.4 1.0 4.8 0.2 25 H px 0.3 0.0 0.1 0.2 1.2 0.0 26 H s 2.3 0.0 0.4 0.1 0.3 3.5 26 H pz 0.5 0.1 0.1 0.0 0.0 0.5 26 H py 0.1 0.1 0.0 0.2 0.0 0.1 27 H s 0.2 18.7 0.9 2.0 2.1 2.1 27 H pz 0.0 0.7 0.0 0.3 0.0 0.0 27 H px 0.0 0.1 0.0 0.1 0.0 0.0 27 H py 0.0 3.5 0.1 0.2 0.5 0.5 28 H s 3.3 2.3 0.0 8.3 2.4 0.1 28 H pz 0.3 0.0 0.1 0.5 0.1 0.1 28 H px 0.4 0.3 0.0 1.1 0.3 0.0 28 H py 0.1 0.7 0.0 0.3 0.2 0.1 29 H s 0.1 0.0 0.0 1.3 0.1 0.0 29 H pz 0.0 0.0 0.0 0.2 0.0 0.0 29 H px 0.3 0.0 0.0 0.6 0.0 0.0 30 H s 6.7 0.0 0.2 5.7 0.1 0.1 30 H pz 0.2 0.0 0.0 0.3 0.0 0.0 30 H px 1.3 0.0 0.0 0.9 0.0 0.0 31 H s 4.7 1.6 0.2 9.4 1.2 0.3 31 H py 0.7 0.2 0.0 2.4 0.2 0.1 32 H s 11.3 0.7 0.1 3.1 0.2 0.1 32 H pz 0.6 0.1 0.0 0.0 0.0 0.0 32 H px 2.0 0.1 0.0 0.6 0.0 0.0 32 H py 0.1 0.0 0.0 0.3 0.0 0.0 33 H s 0.2 0.2 0.0 0.7 0.0 0.0 33 H pz 0.0 0.0 0.0 0.3 0.0 0.0 33 H px 0.2 0.0 0.0 0.2 0.0 0.0 33 H py 0.0 0.0 0.0 0.3 0.0 0.0 34 H s 1.9 1.4 0.1 13.8 1.1 0.3 34 H pz 0.5 0.3 0.0 2.6 0.2 0.1 34 H px 0.2 0.0 0.0 0.4 0.0 0.0 35 H s 0.2 4.8 9.7 0.1 16.6 0.0 35 H pz 0.0 0.9 0.7 0.0 2.7 0.0 35 H px 0.0 0.1 3.0 0.0 0.4 0.0 35 H py 0.0 0.0 0.1 0.0 0.3 0.0 36 H s 0.1 0.5 23.9 0.2 0.6 0.6 36 H pz 0.0 0.0 0.5 0.0 0.4 0.0 36 H px 0.0 0.2 0.4 0.0 0.6 0.0 36 H py 0.0 0.0 3.8 0.0 0.1 0.1 37 H s 0.1 0.1 3.2 0.0 5.5 0.1 37 H pz 0.0 0.2 1.6 0.0 0.0 0.0 37 H px 0.0 0.0 0.9 0.0 0.2 0.0 37 H py 0.0 0.0 0.0 0.0 1.5 0.0 38 H s 0.1 0.0 0.1 0.0 1.4 11.7 38 H pz 0.0 0.2 0.1 0.0 0.3 0.5 38 H px 0.0 0.0 0.0 0.0 0.0 0.5 38 H py 0.0 0.0 0.0 0.0 0.1 2.2 39 H s 0.2 0.4 0.1 0.0 0.1 3.8 39 H pz 0.1 0.4 0.0 0.0 0.0 0.0 39 H px 0.0 0.0 0.0 0.0 0.2 0.1 39 H py 0.0 0.0 0.0 0.0 0.0 1.9 40 H s 0.0 0.8 0.1 0.0 0.9 29.8 40 H pz 0.0 0.3 0.0 0.0 0.1 0.2 40 H px 0.0 0.2 0.0 0.0 0.2 5.8 40 H py 0.0 0.0 0.0 0.0 0.0 0.2 108 109 110 111 112 113 0.11526 0.11823 0.12091 0.12746 0.13284 0.13495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.5 1.0 0.3 0.0 0.1 0.0 0 C pz 0.0 0.5 0.1 0.1 0.1 0.1 0 C px 0.2 0.1 0.0 0.1 0.3 0.1 0 C dz2 0.2 0.3 0.1 0.0 0.0 0.0 0 C dxy 0.0 0.0 0.0 0.1 0.1 0.1 1 C s 1.4 0.2 0.1 0.0 0.4 0.0 1 C pz 0.0 0.5 0.1 0.0 0.4 0.1 1 C px 1.2 0.3 0.0 0.7 0.7 0.4 1 C py 1.0 0.5 0.3 0.1 1.8 0.1 1 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 1 C dxy 0.0 0.0 0.0 0.0 0.1 0.0 2 N s 1.6 0.1 0.0 0.0 0.2 0.0 2 N pz 0.2 0.0 0.0 0.1 0.1 0.0 2 N px 0.3 0.0 0.0 0.1 0.7 0.1 2 N py 0.0 0.1 0.0 0.0 0.1 0.0 3 C s 0.1 0.5 0.0 3.1 0.6 0.4 3 C pz 1.0 0.3 0.2 0.0 0.2 0.1 3 C px 0.3 0.3 0.1 0.8 0.6 2.2 3 C py 0.0 3.1 0.3 0.7 0.4 0.4 3 C dz2 0.0 0.1 0.0 0.0 0.1 0.0 3 C dyz 0.1 0.2 0.1 0.0 0.0 0.0 3 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 4 C s 0.2 0.7 0.1 0.3 0.5 0.2 4 C pz 0.4 2.6 1.6 0.4 0.0 0.3 4 C px 2.0 0.1 0.0 1.0 0.3 0.5 4 C py 0.4 0.9 0.1 0.6 0.5 0.3 4 C dz2 0.0 0.2 0.1 0.0 0.0 0.1 4 C dxz 0.1 0.0 0.0 0.1 0.0 0.0 4 C dyz 0.1 0.2 0.0 0.1 0.0 0.1 4 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.1 4 C dxy 0.1 0.1 0.0 0.1 0.0 0.0 5 S s 0.1 0.0 0.0 0.3 0.1 0.0 5 S pz 0.2 0.2 0.0 0.0 1.5 0.3 5 S px 2.9 0.1 0.2 0.1 0.9 0.1 5 S py 2.3 0.4 0.0 0.2 0.1 0.1 5 S dz2 0.3 0.0 0.0 0.0 0.1 0.1 5 S dyz 0.0 0.1 0.0 0.0 0.2 0.0 5 S dx2y2 0.5 0.0 0.0 0.1 0.0 0.0 5 S dxy 0.7 0.0 0.1 0.0 0.2 0.1 6 O s 0.0 0.0 0.0 0.0 0.1 0.0 6 O pz 0.2 0.1 0.0 0.0 0.0 0.0 6 O px 0.3 0.0 0.0 0.0 0.0 0.0 6 O py 0.3 0.0 0.0 0.0 0.1 0.0 7 O s 0.0 0.0 0.0 0.2 0.0 0.0 7 O pz 0.1 0.1 0.0 0.2 1.0 0.2 7 O px 0.4 0.1 0.0 0.0 0.1 0.0 7 O py 0.0 0.0 0.0 0.6 0.0 0.0 8 N s 0.0 0.1 0.1 0.0 2.7 0.1 8 N pz 0.1 0.1 0.0 0.0 1.9 0.1 8 N px 0.1 0.0 0.0 0.1 1.4 0.2 8 N py 0.6 0.0 0.0 0.1 0.5 0.0 8 N dxz 0.0 0.0 0.0 0.0 0.2 0.0 8 N dyz 0.0 0.0 0.0 0.0 0.3 0.0 8 N dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 9 C s 2.2 0.0 0.0 0.1 7.7 0.5 9 C pz 0.0 0.1 0.0 0.1 1.6 0.1 9 C px 0.4 0.0 0.0 0.0 1.4 0.1 9 C py 1.0 0.0 0.0 0.0 4.6 0.4 9 C dz2 0.0 0.0 0.0 0.0 0.2 0.0 9 C dyz 0.0 0.0 0.0 0.0 0.4 0.0 9 C dxy 0.0 0.0 0.0 0.0 0.4 0.0 10 C s 4.2 0.0 0.0 0.0 0.1 0.0 10 C pz 4.9 0.0 0.0 0.4 0.4 0.1 10 C px 0.2 0.0 0.0 0.0 3.2 0.2 10 C py 0.2 0.0 0.0 0.0 0.6 0.0 10 C dz2 0.3 0.0 0.0 0.0 0.0 0.0 10 C dxz 0.0 0.0 0.0 0.0 0.5 0.0 10 C dx2y2 0.0 0.0 0.0 0.0 0.9 0.1 11 C s 0.0 0.1 0.1 0.2 0.1 0.4 11 C pz 0.0 0.1 0.0 0.1 0.0 0.3 11 C px 0.0 0.2 0.0 0.3 0.0 1.1 11 C py 0.0 0.5 0.1 0.8 0.0 0.3 11 C dx2y2 0.0 0.1 0.0 0.1 0.0 0.2 12 C s 0.0 1.4 0.1 0.3 0.2 0.4 12 C pz 0.0 0.0 0.8 0.0 0.1 0.0 12 C px 0.0 0.3 0.3 0.0 0.0 0.1 12 C py 0.0 0.0 0.1 0.5 0.0 0.2 12 C dx2y2 0.0 0.2 0.0 0.2 0.0 0.1 13 C s 0.0 0.3 0.1 1.1 0.0 0.2 13 C pz 0.0 0.3 0.3 0.0 0.0 0.0 13 C px 0.0 0.0 0.5 0.1 0.0 0.3 13 C py 0.0 0.4 0.4 0.0 0.0 0.1 13 C dz2 0.0 0.0 0.0 0.1 0.0 0.0 14 C s 0.0 0.1 0.1 0.4 0.1 4.6 14 C pz 0.1 0.7 0.0 0.1 0.1 0.6 14 C px 0.0 2.4 0.4 0.0 0.8 11.4 14 C py 0.0 0.1 0.0 0.7 0.1 3.8 14 C dz2 0.0 0.0 0.0 0.1 0.0 1.0 14 C dxz 0.0 0.0 0.0 0.0 0.0 0.3 14 C dx2y2 0.0 0.2 0.0 0.1 0.1 0.7 15 O s 0.0 0.3 0.1 0.0 0.1 2.7 15 O pz 0.0 0.1 0.0 0.2 0.0 0.4 15 O px 0.0 0.9 0.4 0.0 0.7 11.0 15 O py 0.0 0.0 0.0 0.0 0.0 0.4 15 O dx2y2 0.0 0.0 0.0 0.0 0.0 0.4 16 O s 0.0 0.0 0.2 0.1 0.0 0.0 16 O px 0.0 0.0 0.3 0.4 0.0 0.0 16 O py 0.0 0.2 0.0 0.2 0.0 0.0 17 O s 0.0 0.1 0.0 0.0 0.0 0.1 17 O pz 0.0 0.0 0.0 0.3 0.0 0.3 17 O px 0.0 0.0 0.1 0.1 0.1 6.2 17 O py 0.0 0.4 0.0 0.3 0.0 0.0 18 O s 0.0 0.9 0.2 0.1 0.0 0.0 18 O pz 0.0 4.1 0.8 0.8 0.0 0.6 18 O px 0.0 0.2 0.1 0.6 0.0 0.2 18 O py 0.0 0.0 0.6 0.1 0.0 0.2 18 O dz2 0.0 0.1 0.0 0.0 0.0 0.0 18 O dyz 0.0 0.0 0.1 0.0 0.0 0.0 19 C s 0.0 0.0 0.0 0.4 0.1 0.8 19 C pz 0.5 0.9 0.1 5.3 0.1 0.4 19 C px 0.1 0.1 0.1 0.0 0.1 3.7 19 C py 0.2 0.2 0.1 5.9 0.0 3.8 19 C dz2 0.0 0.0 0.0 0.0 0.0 0.3 19 C dxz 0.0 0.0 0.0 0.0 0.0 0.2 19 C dyz 0.1 0.0 0.0 1.3 0.0 0.0 19 C dx2y2 0.0 0.0 0.0 0.3 0.0 0.3 19 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 20 C s 0.0 0.6 0.2 0.2 0.0 0.1 20 C pz 0.0 4.5 1.0 1.8 0.0 0.9 20 C px 0.1 1.2 7.1 0.0 0.0 0.1 20 C py 0.0 6.9 10.4 0.2 0.0 0.0 20 C dz2 0.0 1.0 0.1 0.2 0.0 0.1 20 C dxz 0.0 0.3 0.0 0.0 0.0 0.0 20 C dyz 0.0 0.1 1.1 0.0 0.0 0.0 20 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 20 C dxy 0.0 0.1 0.9 0.0 0.0 0.0 21 H s 0.4 0.4 0.3 0.1 4.7 0.2 21 H px 0.1 0.1 0.0 0.0 0.2 0.1 21 H py 0.0 0.0 0.0 0.0 1.2 0.1 22 H s 4.4 0.1 0.0 0.0 2.3 0.4 22 H pz 0.8 0.0 0.0 0.0 0.6 0.1 22 H py 0.3 0.0 0.0 0.0 0.0 0.0 23 H s 0.2 5.1 0.0 3.9 0.3 1.4 23 H pz 0.1 0.4 0.0 0.1 0.0 0.1 23 H px 0.0 0.5 0.0 0.4 0.0 0.0 23 H py 0.1 0.5 0.0 0.8 0.0 0.4 24 H s 0.2 2.4 1.0 0.2 0.8 0.3 24 H pz 0.0 0.3 0.1 0.0 0.3 0.2 24 H px 0.0 0.0 0.0 0.0 0.1 0.3 24 H py 0.1 0.2 0.2 0.1 0.0 0.0 25 H s 1.5 3.3 0.2 7.0 3.3 6.7 25 H px 0.3 0.8 0.0 1.8 0.7 1.3 25 H py 0.0 0.2 0.0 0.0 0.1 0.2 26 H s 0.0 7.2 3.0 0.0 0.4 1.6 26 H pz 0.0 1.5 0.6 0.0 0.1 0.4 26 H px 0.1 0.1 0.1 0.1 0.1 0.0 26 H py 0.1 0.3 0.1 0.1 0.0 0.1 27 H s 0.1 2.4 0.8 0.2 1.9 0.8 27 H pz 0.1 0.0 0.0 0.1 0.2 0.0 27 H py 0.0 0.5 0.2 0.0 0.3 0.2 28 H s 6.5 0.7 0.2 5.6 0.4 1.2 28 H pz 0.3 0.7 0.1 0.5 0.0 0.4 28 H px 0.7 0.1 0.0 0.6 0.1 0.1 28 H py 0.5 0.0 0.1 0.2 0.0 0.0 29 H s 0.8 0.0 0.0 0.0 5.6 0.6 29 H pz 0.2 0.0 0.0 0.0 2.1 0.2 30 H s 4.6 0.0 0.0 0.1 9.8 0.7 30 H pz 0.1 0.0 0.0 0.0 0.0 0.0 30 H px 1.1 0.0 0.0 0.0 1.8 0.1 30 H py 0.0 0.0 0.0 0.0 1.0 0.1 31 H s 3.6 0.0 0.0 0.2 1.0 0.0 31 H pz 0.0 0.0 0.0 0.0 0.2 0.0 31 H px 0.4 0.0 0.0 0.0 0.0 0.0 31 H py 0.4 0.0 0.0 0.1 0.6 0.0 32 H s 0.6 0.0 0.0 0.1 6.0 0.4 32 H pz 0.5 0.0 0.0 0.0 0.7 0.0 32 H px 0.0 0.0 0.0 0.0 0.7 0.0 33 H s 2.0 0.1 0.0 0.0 3.8 0.3 33 H pz 0.3 0.0 0.0 0.0 0.0 0.0 33 H px 0.0 0.0 0.0 0.0 0.1 0.0 33 H py 0.5 0.0 0.0 0.0 0.9 0.1 34 H s 23.2 0.0 0.1 0.9 0.0 0.0 34 H pz 4.8 0.0 0.0 0.2 0.0 0.0 34 H px 0.0 0.0 0.0 0.0 0.4 0.0 34 H py 0.2 0.0 0.0 0.0 0.0 0.0 35 H s 0.6 1.2 0.1 2.7 0.1 0.7 35 H pz 0.1 0.2 0.0 0.1 0.0 0.3 35 H px 0.0 0.1 0.0 0.1 0.0 0.0 35 H py 0.1 0.0 0.0 1.1 0.0 0.2 36 H s 0.0 1.2 0.4 1.0 0.3 7.0 36 H pz 0.1 0.0 0.0 1.1 0.0 0.3 36 H px 0.0 0.1 0.0 0.1 0.0 1.2 36 H py 0.0 0.2 0.0 0.0 0.0 0.4 37 H s 1.5 0.5 0.0 27.0 0.2 0.6 37 H pz 0.1 0.0 0.0 2.2 0.0 0.2 37 H px 0.0 0.0 0.0 0.0 0.0 0.4 37 H py 0.2 0.1 0.0 4.0 0.0 0.0 38 H s 0.0 10.1 11.7 0.0 0.1 0.0 38 H pz 0.0 2.4 1.0 0.1 0.0 0.0 38 H px 0.0 0.0 1.3 0.0 0.0 0.0 38 H py 0.0 0.7 1.1 0.0 0.0 0.0 39 H s 0.3 3.3 31.5 0.2 0.0 0.1 39 H pz 0.0 0.0 2.6 0.1 0.0 0.1 39 H px 0.0 1.2 1.4 0.1 0.0 0.0 39 H py 0.0 0.0 2.8 0.0 0.0 0.0 40 H s 0.1 2.5 4.2 0.1 0.0 0.0 40 H pz 0.0 0.3 0.1 0.1 0.0 0.1 40 H px 0.0 0.7 0.3 0.0 0.0 0.0 40 H py 0.0 0.3 1.9 0.0 0.0 0.0 114 115 116 117 118 119 0.14228 0.14701 0.15072 0.15402 0.16655 0.17089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.9 0.3 0.2 3.6 3.3 0 C pz 0.1 0.0 0.1 0.1 1.1 0.1 0 C px 0.4 0.3 0.3 0.2 0.0 0.7 0 C py 0.2 0.2 0.2 0.0 0.2 0.1 0 C dz2 0.0 0.0 0.0 0.0 0.7 0.5 0 C dxz 0.0 0.0 0.0 0.0 0.2 0.0 0 C dyz 0.0 0.0 0.0 0.0 0.2 0.0 0 C dxy 0.2 0.1 0.1 0.0 0.0 0.1 1 C s 0.5 0.0 0.2 0.2 0.6 0.1 1 C pz 0.1 0.0 0.2 0.0 0.1 0.1 1 C px 0.3 0.1 0.3 0.1 0.5 0.4 1 C py 2.2 0.1 0.9 0.8 1.1 1.6 1 C dx2y2 0.4 0.0 0.1 0.1 0.0 0.1 2 N s 0.0 0.0 0.0 0.1 1.2 0.3 2 N pz 0.1 0.3 0.2 0.1 1.0 0.5 2 N px 0.4 0.5 0.1 0.1 0.1 0.0 2 N py 0.0 0.3 0.0 0.0 0.9 0.5 2 N dz2 0.0 0.0 0.0 0.0 0.2 0.0 2 N dxz 0.0 0.2 0.0 0.0 0.1 0.0 2 N dyz 0.0 0.0 0.0 0.0 0.2 0.0 2 N dx2y2 0.0 0.2 0.0 0.0 0.2 0.1 3 C s 0.1 0.0 0.0 0.0 0.3 0.0 3 C pz 0.1 1.9 0.6 0.4 6.6 0.7 3 C px 0.1 5.8 0.0 0.1 0.5 0.2 3 C py 0.2 6.5 0.0 0.1 0.7 0.0 3 C dz2 0.1 0.1 0.0 0.0 0.1 0.0 3 C dxz 0.0 0.0 0.0 0.0 0.1 0.0 3 C dyz 0.0 0.1 0.1 0.0 1.4 0.2 3 C dx2y2 0.0 0.9 0.0 0.0 0.2 0.0 3 C dxy 0.0 0.7 0.0 0.0 0.0 0.0 4 C s 0.6 0.1 0.4 0.1 0.0 0.5 4 C pz 0.1 0.1 0.3 0.5 5.2 0.8 4 C px 1.2 1.5 0.8 0.5 0.8 2.4 4 C py 0.2 0.6 0.2 0.0 1.2 0.5 4 C dz2 0.0 0.0 0.0 0.1 0.7 0.3 4 C dxz 0.0 0.0 0.1 0.0 0.2 0.0 4 C dxy 0.2 0.3 0.2 0.0 0.0 0.4 5 S s 0.4 0.1 0.0 0.0 0.1 0.0 5 S pz 0.5 0.0 0.1 0.0 0.1 0.1 5 S px 0.3 0.1 0.4 0.4 0.1 0.2 5 S py 0.3 0.0 1.2 0.1 0.0 1.9 5 S dz2 0.1 0.0 0.0 0.1 0.1 0.0 5 S dxz 0.2 0.0 0.1 0.1 0.0 0.0 5 S dyz 0.0 0.0 0.2 0.1 0.0 0.2 5 S dx2y2 0.2 0.0 0.1 0.1 0.1 0.2 6 O s 0.0 0.0 0.0 0.0 0.0 0.5 6 O pz 0.0 0.0 0.4 0.1 0.0 0.3 6 O px 0.1 0.1 0.3 0.4 0.2 0.4 6 O py 0.1 0.0 0.5 0.1 0.1 0.1 7 O s 0.0 0.0 0.0 0.2 0.0 0.2 7 O pz 0.1 0.0 0.1 0.1 0.1 0.4 7 O px 0.1 0.0 0.0 0.0 0.0 1.0 7 O py 0.1 0.0 0.0 0.0 0.1 1.6 8 N s 0.9 0.1 2.4 0.8 0.2 0.0 8 N pz 0.4 0.0 0.1 0.1 0.1 0.0 8 N px 0.7 0.2 2.9 0.9 0.3 0.9 8 N py 1.0 0.0 0.5 0.1 0.0 0.0 8 N dz2 0.1 0.0 0.1 0.0 0.0 0.1 8 N dxz 0.2 0.0 0.1 0.0 0.0 0.0 8 N dyz 0.0 0.0 0.1 0.1 0.0 0.0 8 N dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 8 N dxy 0.3 0.0 0.3 0.0 0.0 0.1 9 C s 0.1 0.1 0.2 0.1 0.2 0.5 9 C pz 1.0 0.0 0.6 1.4 0.8 6.3 9 C px 3.8 0.0 0.1 0.0 0.1 0.2 9 C py 2.5 0.1 1.7 0.3 0.6 4.5 9 C dz2 0.0 0.0 0.1 0.0 0.1 1.2 9 C dyz 0.0 0.0 0.2 0.2 0.0 0.2 9 C dx2y2 0.9 0.0 0.1 0.0 0.0 0.1 9 C dxy 0.6 0.0 0.1 0.0 0.0 0.1 10 C s 1.0 0.1 3.4 1.2 0.0 0.0 10 C pz 6.4 0.1 5.0 1.2 0.0 0.1 10 C px 0.7 0.1 3.6 1.5 0.1 0.4 10 C py 3.5 0.1 2.6 1.4 0.9 3.1 10 C dz2 0.2 0.0 1.0 0.4 0.0 0.0 10 C dxz 0.0 0.0 0.2 0.1 0.0 0.0 10 C dyz 0.5 0.0 0.2 0.0 0.0 0.0 10 C dx2y2 0.3 0.0 0.1 0.2 0.1 0.3 10 C dxy 0.3 0.0 0.2 0.0 0.1 0.2 11 C s 0.0 0.1 0.3 1.3 1.3 0.0 11 C px 0.1 0.3 0.1 0.1 0.1 0.0 11 C py 0.0 0.0 0.3 1.1 0.0 0.0 11 C dz2 0.0 0.0 0.0 0.2 0.2 0.0 11 C dx2y2 0.0 0.0 0.2 0.7 0.5 0.0 12 C s 0.1 0.1 0.3 0.9 2.0 0.0 12 C pz 0.1 0.1 0.4 0.2 1.0 0.1 12 C px 0.0 0.0 0.1 0.5 0.2 0.0 12 C py 0.0 0.0 0.7 2.1 0.8 0.0 12 C dz2 0.0 0.0 0.1 0.1 0.0 0.0 12 C dx2y2 0.0 0.0 0.1 0.3 0.0 0.0 13 C s 0.1 0.0 2.4 5.0 0.3 0.1 13 C pz 0.0 0.0 0.1 0.1 0.0 0.0 13 C px 0.0 0.0 0.3 0.5 0.2 0.0 13 C py 0.0 0.0 2.5 7.0 0.4 0.1 13 C dz2 0.0 0.0 0.5 1.0 0.0 0.0 13 C dx2y2 0.0 0.0 0.1 0.3 0.0 0.0 14 C s 0.1 3.3 0.1 0.6 0.2 0.0 14 C pz 0.0 1.2 0.0 0.2 0.1 0.0 14 C px 0.1 3.1 0.5 1.7 0.2 0.0 14 C py 0.1 3.1 0.5 1.6 1.7 0.0 14 C dz2 0.0 0.2 0.0 0.0 0.0 0.0 14 C dx2y2 0.0 0.3 0.0 0.2 0.0 0.0 14 C dxy 0.0 0.0 0.0 0.2 0.1 0.0 15 O s 0.0 0.6 0.0 0.0 0.0 0.0 15 O px 0.1 4.1 0.1 0.4 0.0 0.0 15 O dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 16 O s 0.0 0.0 0.7 1.6 0.0 0.0 16 O px 0.0 0.0 2.2 5.0 0.1 0.2 16 O py 0.0 0.0 0.3 0.6 0.0 0.0 16 O dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 17 O pz 0.0 0.2 0.0 0.0 0.0 0.0 17 O px 0.1 2.0 0.4 1.5 1.3 0.0 17 O py 0.0 0.1 0.2 0.9 0.4 0.0 17 O dxy 0.0 0.1 0.0 0.0 0.0 0.0 18 O pz 0.1 0.0 1.4 2.5 0.5 0.0 18 O px 0.1 0.0 2.6 6.4 0.5 0.2 18 O py 0.0 0.0 0.2 0.4 0.1 0.0 18 O dz2 0.0 0.0 0.1 0.2 0.0 0.0 18 O dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 19 C s 0.0 0.4 0.0 0.0 0.0 0.0 19 C pz 0.0 0.2 0.0 0.5 0.3 0.0 19 C px 0.1 1.1 0.2 0.7 0.5 0.0 19 C py 0.0 0.0 0.1 0.9 0.8 0.0 19 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 20 C s 0.0 0.0 0.1 0.2 0.1 0.0 20 C pz 0.2 0.0 3.9 7.0 0.4 0.0 20 C px 0.0 0.0 0.0 0.0 0.1 0.0 20 C py 0.0 0.0 0.0 0.1 0.2 0.0 20 C dz2 0.0 0.0 0.4 0.8 0.1 0.0 21 H s 5.4 0.1 2.3 1.5 0.5 2.4 21 H px 0.0 0.0 0.0 0.0 0.1 0.2 21 H py 1.6 0.0 0.7 0.5 0.0 0.8 22 H s 0.9 0.4 0.4 0.0 1.1 0.5 22 H pz 0.2 0.0 0.1 0.0 0.1 0.0 23 H s 0.2 23.5 0.0 0.0 0.3 0.0 23 H pz 0.0 0.1 0.1 0.0 0.7 0.1 23 H px 0.0 0.4 0.0 0.0 0.0 0.0 23 H py 0.0 5.0 0.0 0.0 0.2 0.0 24 H s 0.5 0.4 1.1 0.0 10.4 0.4 24 H pz 0.2 0.5 0.2 0.0 1.4 0.0 24 H px 0.0 0.7 0.0 0.0 0.1 0.0 24 H py 0.0 0.2 0.2 0.0 1.9 0.1 25 H s 0.4 11.5 0.0 0.0 1.1 0.0 25 H pz 0.0 0.0 0.1 0.0 0.5 0.1 25 H px 0.1 2.1 0.0 0.0 0.4 0.0 25 H py 0.0 1.4 0.0 0.0 0.0 0.0 26 H s 0.3 0.0 1.0 0.9 11.1 1.2 26 H pz 0.0 0.0 0.2 0.2 2.5 0.4 26 H px 0.2 0.2 0.3 0.0 0.3 0.0 27 H s 1.6 0.6 0.9 0.6 0.3 0.5 27 H pz 0.2 0.1 0.2 0.0 0.3 0.0 27 H px 0.1 0.1 0.1 0.0 0.1 0.4 27 H py 0.3 0.1 0.1 0.2 0.4 0.3 28 H s 0.7 2.8 0.6 0.0 3.2 0.8 28 H pz 0.0 0.4 0.0 0.1 0.0 0.0 28 H px 0.0 0.2 0.0 0.0 1.3 0.5 28 H py 0.1 0.2 0.1 0.0 0.1 0.0 29 H s 0.3 0.2 0.0 2.1 3.4 23.9 29 H pz 0.0 0.0 0.0 0.2 0.8 5.4 29 H px 0.5 0.0 0.0 0.0 0.0 0.0 29 H py 0.3 0.0 0.2 0.3 0.0 0.3 30 H s 7.5 0.0 0.5 0.0 0.1 0.8 30 H pz 0.2 0.0 0.0 0.1 0.0 0.2 30 H px 0.9 0.0 0.1 0.0 0.0 0.3 30 H py 0.9 0.0 0.0 0.0 0.1 0.4 31 H s 12.3 0.0 1.7 0.3 0.2 4.0 31 H pz 0.0 0.0 0.1 0.2 0.0 0.5 31 H px 0.1 0.0 0.3 0.0 0.1 0.7 31 H py 3.0 0.0 0.1 0.0 0.0 0.4 32 H s 11.4 0.2 3.4 0.4 0.2 1.9 32 H pz 0.1 0.0 0.3 0.2 0.0 0.0 32 H px 2.8 0.1 1.6 0.2 0.1 0.4 32 H py 0.1 0.0 0.0 0.0 0.1 0.5 33 H s 0.5 0.0 13.7 7.9 1.8 7.1 33 H pz 1.0 0.0 0.2 0.0 0.0 0.1 33 H py 0.0 0.0 3.9 2.2 0.4 1.5 34 H s 4.9 0.0 3.3 0.9 0.0 0.1 34 H pz 0.6 0.0 0.4 0.1 0.0 0.0 34 H px 0.1 0.0 0.2 0.1 0.0 0.0 34 H py 0.8 0.0 0.0 0.0 0.1 0.3 35 H py 0.0 0.0 0.0 0.1 0.1 0.0 36 H s 0.1 1.2 0.0 0.0 0.1 0.0 36 H px 0.0 0.1 0.0 0.1 0.1 0.0 36 H py 0.0 0.1 0.0 0.1 0.0 0.0 37 H s 0.0 0.8 0.1 2.6 1.7 0.0 37 H pz 0.0 0.0 0.0 0.3 0.3 0.0 37 H px 0.0 0.1 0.0 0.0 0.0 0.0 37 H py 0.0 0.2 0.0 0.3 0.2 0.0 38 H s 0.1 0.1 0.5 0.7 0.2 0.0 38 H pz 0.0 0.0 0.1 0.2 0.1 0.0 38 H py 0.0 0.0 0.3 0.5 0.0 0.0 39 H s 0.0 0.0 0.3 0.8 0.0 0.0 39 H pz 0.0 0.0 0.2 0.3 0.0 0.0 39 H px 0.0 0.0 0.1 0.1 0.0 0.0 39 H py 0.0 0.0 0.1 0.2 0.0 0.0 40 H s 0.0 0.0 0.1 0.3 0.1 0.0 40 H pz 0.0 0.0 0.3 0.5 0.0 0.0 120 121 122 123 124 125 0.18596 0.19177 0.20460 0.22665 0.22843 0.24486 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 13.7 2.1 2.0 0.0 0.0 0.1 0 C pz 0.1 0.1 0.6 0.1 0.0 0.3 0 C px 0.6 0.5 1.4 0.0 0.0 0.1 0 C py 1.3 0.2 0.7 0.0 0.0 0.7 0 C dz2 1.8 0.3 0.0 0.0 0.0 0.0 0 C dyz 0.0 0.0 0.3 0.0 0.0 0.0 0 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 1 C s 1.5 0.2 0.0 0.0 0.0 0.0 1 C pz 0.0 0.1 0.1 0.0 0.3 0.0 1 C px 3.3 0.3 0.2 0.0 0.0 0.0 1 C py 0.1 0.2 0.2 0.0 0.0 0.0 1 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 1 C dxy 0.6 0.0 0.0 0.0 0.0 0.0 2 N s 0.5 0.3 3.3 0.1 0.0 0.3 2 N pz 0.6 0.6 13.0 0.5 0.0 2.0 2 N px 0.0 0.1 0.5 0.1 0.0 0.3 2 N py 2.9 0.4 0.8 0.1 0.0 1.1 2 N dz2 0.0 0.0 0.2 0.0 0.0 0.3 2 N dxz 0.0 0.0 0.4 0.0 0.0 0.1 2 N dyz 0.0 0.0 0.3 0.0 0.0 0.0 2 N dx2y2 0.2 0.0 0.0 0.0 0.0 0.1 2 N dxy 0.1 0.0 0.1 0.0 0.0 0.0 3 C s 0.1 0.1 2.2 0.3 0.0 1.8 3 C pz 0.4 0.2 13.6 0.4 0.1 0.4 3 C px 0.6 0.4 7.3 0.4 0.0 3.1 3 C py 2.4 0.3 3.3 0.4 0.0 1.4 3 C dz2 0.1 0.1 1.1 0.1 0.0 0.6 3 C dxz 0.0 0.0 2.4 0.1 0.0 0.6 3 C dyz 0.0 0.0 0.9 0.0 0.0 0.1 3 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.2 3 C dxy 0.1 0.0 0.5 0.0 0.0 0.1 4 C s 1.1 0.3 0.4 0.0 0.0 0.0 4 C pz 0.5 0.1 1.0 0.2 0.0 0.4 4 C px 7.5 1.5 2.5 0.0 0.0 0.3 4 C py 2.6 0.5 1.5 0.0 0.0 0.1 4 C dz2 0.3 0.1 0.2 0.0 0.0 0.0 4 C dx2y2 0.8 0.1 0.4 0.0 0.0 0.1 4 C dxy 1.7 0.4 0.6 0.0 0.0 0.0 5 S s 0.2 1.2 0.1 0.0 0.0 0.0 5 S pz 0.1 0.6 0.0 0.0 0.3 0.0 5 S px 0.4 1.5 0.1 0.0 0.0 0.0 5 S py 0.6 0.5 0.2 0.0 0.3 0.0 5 S dz2 0.0 0.0 0.0 0.0 0.4 0.0 5 S dxz 0.0 0.8 0.1 0.0 0.3 0.0 5 S dyz 0.0 0.6 0.0 0.0 0.3 0.0 5 S dxy 0.5 0.8 0.1 0.0 0.0 0.0 6 O s 0.0 0.2 0.0 0.0 0.1 0.0 6 O pz 0.2 0.0 0.0 0.0 0.0 0.0 6 O px 0.0 0.3 0.1 0.0 0.2 0.0 6 O py 0.1 0.4 0.0 0.0 0.0 0.0 7 O s 0.0 0.4 0.0 0.0 0.1 0.0 7 O pz 0.0 0.2 0.0 0.0 0.1 0.0 7 O px 0.0 0.2 0.0 0.0 0.0 0.0 7 O py 0.1 0.1 0.0 0.0 0.6 0.0 8 N s 1.8 2.5 0.0 0.0 0.0 0.0 8 N pz 0.0 1.0 0.0 0.1 8.2 0.0 8 N px 2.1 5.7 0.1 0.0 0.4 0.0 8 N py 0.0 2.8 0.2 0.3 12.6 0.0 8 N dxz 0.0 0.0 0.0 0.0 0.6 0.0 8 N dyz 0.0 0.2 0.0 0.0 0.0 0.0 8 N dxy 0.0 0.0 0.0 0.0 0.9 0.0 9 C s 0.1 0.2 0.0 0.0 0.6 0.0 9 C pz 1.2 9.1 0.1 0.3 8.3 0.0 9 C px 0.1 0.4 0.1 0.1 6.6 0.0 9 C py 1.8 1.5 0.0 0.1 4.3 0.0 9 C dxz 0.1 0.2 0.0 0.0 1.8 0.0 9 C dyz 0.3 1.5 0.0 0.1 1.9 0.0 9 C dxy 0.3 0.1 0.0 0.0 0.3 0.0 10 C s 0.1 0.1 0.0 0.0 0.6 0.0 10 C pz 0.4 0.6 0.0 0.0 2.3 0.0 10 C px 1.0 0.5 0.1 0.2 11.8 0.0 10 C py 2.6 7.6 0.1 0.1 4.5 0.0 10 C dz2 0.0 0.0 0.0 0.0 0.5 0.0 10 C dxz 0.2 0.0 0.0 0.0 1.0 0.0 10 C dyz 0.1 0.2 0.0 0.0 0.3 0.0 10 C dxy 0.5 1.1 0.0 0.0 1.8 0.0 11 C s 0.9 0.3 2.5 0.1 0.0 10.0 11 C pz 0.0 0.0 0.0 0.1 0.0 0.9 11 C px 0.1 0.0 0.7 2.1 0.0 0.9 11 C py 0.1 0.1 0.4 0.0 0.0 3.5 11 C dz2 0.1 0.0 0.1 0.0 0.0 0.6 11 C dx2y2 0.2 0.0 0.3 0.0 0.0 2.5 11 C dxy 0.0 0.0 0.0 0.3 0.0 0.1 12 C s 1.3 0.3 1.2 0.1 0.0 5.6 12 C pz 0.3 0.0 0.1 0.3 0.0 0.3 12 C px 0.1 0.0 0.2 7.5 0.1 0.6 12 C py 0.3 0.0 0.5 0.1 0.0 6.5 12 C dz2 0.0 0.0 0.1 0.0 0.0 0.5 12 C dx2y2 0.0 0.0 0.4 0.0 0.0 2.1 12 C dxy 0.0 0.0 0.0 1.3 0.0 0.0 13 C s 0.2 0.1 0.1 0.4 0.0 0.5 13 C px 0.2 0.0 1.3 42.9 0.8 0.9 13 C py 0.1 0.2 1.9 0.2 0.0 10.6 13 C dx2y2 0.0 0.0 0.2 0.0 0.0 1.2 13 C dxy 0.0 0.0 0.1 3.1 0.1 0.1 14 C s 0.0 0.0 1.6 0.0 0.0 2.9 14 C pz 0.3 0.0 0.0 0.0 0.0 0.3 14 C px 0.1 0.0 0.2 0.4 0.0 1.5 14 C py 0.8 0.1 0.1 0.3 0.0 7.9 14 C dxy 0.1 0.0 0.0 0.0 0.0 0.3 15 O pz 0.0 0.0 0.2 0.0 0.0 0.2 15 O px 0.0 0.0 0.5 0.1 0.0 0.4 15 O py 0.0 0.0 0.0 0.2 0.0 0.1 15 O dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 16 O s 0.0 0.0 0.4 3.4 0.0 0.1 16 O px 0.0 0.1 0.9 4.6 0.1 0.5 16 O py 0.0 0.0 0.1 5.2 0.1 0.5 16 O dz2 0.0 0.0 0.0 0.1 0.0 0.0 16 O dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 16 O dxy 0.0 0.0 0.0 0.5 0.0 0.1 17 O s 0.0 0.0 0.0 0.0 0.0 0.3 17 O px 0.3 0.0 0.0 0.1 0.0 2.0 17 O py 0.2 0.0 0.0 0.0 0.0 0.8 18 O s 0.0 0.0 0.0 1.5 0.0 0.3 18 O pz 0.0 0.0 0.0 0.6 0.0 0.3 18 O px 0.0 0.1 0.1 5.7 0.2 2.1 18 O py 0.0 0.0 0.1 5.8 0.1 0.0 18 O dz2 0.0 0.0 0.0 0.3 0.0 0.1 18 O dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 18 O dxy 0.0 0.0 0.0 0.7 0.0 0.0 19 C pz 0.1 0.0 0.0 0.0 0.0 0.4 19 C px 0.1 0.0 0.1 0.1 0.0 0.4 19 C py 0.1 0.1 0.1 0.0 0.0 0.9 19 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 19 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 20 C s 0.0 0.0 0.0 0.2 0.0 0.0 20 C pz 0.1 0.1 0.1 0.8 0.0 0.9 20 C px 0.0 0.0 0.0 0.2 0.0 0.0 20 C py 0.0 0.0 0.0 0.3 0.0 0.1 20 C dz2 0.0 0.0 0.0 0.3 0.0 0.1 21 H s 2.6 0.1 0.6 0.0 0.1 0.1 21 H px 1.0 0.1 0.0 0.0 0.0 0.0 21 H py 1.0 0.0 0.1 0.0 0.1 0.0 22 H s 1.4 0.6 3.9 0.1 0.0 0.3 22 H pz 0.1 0.1 0.2 0.0 0.0 0.1 22 H px 0.3 0.1 0.4 0.0 0.0 0.1 22 H py 0.0 0.0 0.4 0.0 0.0 0.2 23 H s 1.2 0.0 1.6 0.1 0.0 0.2 23 H pz 0.1 0.0 1.2 0.0 0.0 0.0 23 H px 0.4 0.1 0.9 0.1 0.0 0.3 23 H py 0.1 0.0 0.2 0.0 0.0 0.3 24 H s 4.6 0.7 0.5 0.6 0.0 3.0 24 H pz 1.5 0.3 1.3 0.2 0.0 1.0 24 H px 0.0 0.0 0.7 0.0 0.0 0.4 24 H py 0.2 0.0 0.5 0.0 0.0 0.4 25 H s 1.3 0.3 1.4 0.1 0.0 1.2 25 H pz 0.0 0.0 1.7 0.0 0.0 0.1 25 H px 0.4 0.1 0.1 0.0 0.0 0.0 25 H py 0.1 0.0 0.2 0.0 0.0 0.2 26 H s 1.0 0.3 0.5 0.3 0.0 0.6 26 H pz 0.0 0.0 0.3 0.1 0.0 0.1 26 H px 0.9 0.2 0.2 0.0 0.0 0.1 26 H py 0.4 0.1 0.1 0.0 0.0 0.1 27 H s 0.7 0.1 1.3 0.0 0.0 0.1 27 H px 1.2 0.3 0.2 0.0 0.0 0.0 27 H py 0.0 0.0 0.2 0.0 0.0 0.0 28 H s 0.6 0.2 0.1 0.0 0.0 0.2 28 H px 0.5 0.1 0.2 0.0 0.0 0.0 28 H py 0.8 0.1 0.2 0.0 0.0 0.1 29 H s 0.0 12.7 0.1 0.2 1.7 0.0 29 H pz 0.0 2.0 0.0 0.0 0.1 0.0 29 H px 0.0 0.0 0.0 0.0 1.1 0.0 29 H py 0.3 1.0 0.0 0.0 0.8 0.0 30 H s 0.5 2.9 0.0 0.1 3.9 0.0 30 H pz 0.1 1.0 0.0 0.1 1.7 0.0 30 H px 0.1 1.0 0.0 0.0 0.3 0.0 30 H py 0.4 0.1 0.0 0.0 0.0 0.0 31 H s 2.4 0.7 0.2 0.0 0.0 0.0 31 H pz 0.1 1.2 0.0 0.0 0.6 0.0 31 H px 0.2 0.0 0.0 0.0 0.9 0.0 31 H py 0.5 0.2 0.1 0.0 0.1 0.0 32 H s 0.4 0.3 0.1 0.1 5.5 0.0 32 H pz 0.1 0.0 0.0 0.0 1.2 0.0 32 H px 0.2 0.1 0.0 0.0 0.3 0.0 32 H py 0.4 0.8 0.0 0.0 0.3 0.0 33 H s 2.4 11.9 0.3 0.0 0.2 0.0 33 H pz 0.0 0.1 0.0 0.0 0.2 0.0 33 H px 0.2 0.6 0.0 0.0 1.5 0.0 33 H py 0.4 2.1 0.1 0.0 0.0 0.0 34 H s 0.1 1.4 0.0 0.0 1.7 0.0 34 H pz 0.1 0.4 0.0 0.0 0.1 0.0 34 H px 0.1 0.0 0.0 0.0 1.5 0.0 34 H py 0.3 0.6 0.0 0.0 0.5 0.0 35 H s 0.0 0.0 0.0 0.0 0.0 0.2 35 H py 0.0 0.0 0.0 0.0 0.0 0.1 36 H s 0.0 0.0 0.1 0.0 0.0 0.1 36 H py 0.0 0.0 0.0 0.0 0.0 0.1 37 H s 0.2 0.1 0.0 0.0 0.0 1.3 37 H pz 0.0 0.0 0.0 0.0 0.0 0.4 37 H py 0.0 0.0 0.0 0.0 0.0 0.1 38 H s 0.1 0.0 0.1 1.0 0.0 0.4 38 H py 0.0 0.0 0.0 0.1 0.0 0.2 39 H s 0.0 0.0 0.1 0.1 0.0 0.2 39 H pz 0.0 0.0 0.0 0.2 0.0 0.0 39 H py 0.0 0.0 0.0 0.0 0.0 0.1 40 H s 0.0 0.0 0.0 0.8 0.0 0.0 126 127 128 129 130 131 0.26604 0.28722 0.33120 0.34882 0.37929 0.38588 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.5 0.8 1.3 3.2 9.0 1.7 0 C pz 0.1 0.5 0.1 0.1 0.6 0.2 0 C px 23.0 0.5 0.6 0.3 1.3 0.7 0 C py 0.2 22.4 0.5 0.4 0.1 0.5 0 C dz2 0.2 0.3 0.3 0.4 0.2 0.9 0 C dx2y2 0.0 4.3 0.1 0.1 0.0 0.1 0 C dxy 2.1 0.3 0.0 0.0 0.2 0.3 1 C s 4.5 0.4 3.5 5.5 9.7 1.5 1 C pz 0.6 0.0 1.2 0.8 0.6 0.3 1 C px 9.0 3.1 0.5 0.1 5.3 7.3 1 C py 3.8 1.0 0.4 0.4 0.0 0.5 1 C dz2 1.6 0.0 0.2 0.6 2.2 0.0 1 C dx2y2 0.1 2.1 0.0 0.0 0.0 0.0 1 C dxy 3.5 0.0 0.3 0.0 0.0 0.2 2 N s 0.0 2.2 0.0 0.2 0.0 0.3 2 N pz 0.0 0.1 0.3 0.0 0.0 0.1 2 N px 1.3 0.2 0.3 0.3 0.1 1.3 2 N py 0.5 18.3 1.6 0.5 0.2 0.2 2 N dz2 0.0 0.9 0.0 0.1 0.0 0.0 2 N dx2y2 0.0 1.2 0.0 0.0 0.2 0.1 2 N dxy 0.8 0.1 0.0 0.0 0.1 0.1 3 C s 0.0 0.1 0.3 0.3 0.2 0.0 3 C pz 0.8 1.4 2.2 1.9 0.9 0.9 3 C px 0.4 0.2 0.5 2.3 0.3 5.2 3 C py 0.0 0.1 0.4 0.1 0.8 1.7 3 C dz2 0.2 0.2 0.0 0.0 0.0 0.0 3 C dxz 0.0 0.3 0.3 0.0 0.0 0.1 3 C dyz 0.0 0.0 0.6 0.2 0.2 0.1 3 C dx2y2 0.0 0.0 0.0 0.7 0.0 0.9 3 C dxy 0.0 0.1 0.1 0.1 0.0 0.5 4 C s 0.3 0.3 0.0 0.0 0.0 0.0 4 C pz 0.6 0.0 0.2 0.4 0.5 1.8 4 C px 4.4 1.1 0.9 1.1 0.1 5.6 4 C py 4.5 1.3 0.3 0.2 0.4 4.9 4 C dz2 1.2 0.2 0.0 0.1 0.1 0.4 4 C dxz 0.1 0.0 0.0 0.0 0.0 0.2 4 C dyz 0.1 0.0 0.0 0.1 0.0 1.5 4 C dx2y2 0.0 2.1 0.2 0.0 0.0 0.2 4 C dxy 1.6 0.1 0.1 0.0 0.0 0.1 5 S s 0.1 0.3 0.2 0.9 3.0 0.1 5 S pz 0.2 0.0 0.0 0.0 0.2 0.1 5 S px 0.5 0.3 0.0 0.1 0.2 0.1 5 S py 2.2 1.4 0.4 0.1 1.3 1.2 5 S dz2 0.0 0.3 0.1 0.1 0.0 0.0 5 S dxz 0.2 0.2 0.0 0.1 1.0 0.3 5 S dyz 0.9 0.3 0.1 0.0 0.0 0.1 5 S dx2y2 2.3 0.1 0.5 0.1 0.8 0.7 5 S dxy 0.0 1.9 0.1 0.2 0.7 0.1 6 O s 0.1 0.0 0.0 0.0 0.3 0.0 6 O pz 0.6 0.2 0.1 0.0 0.2 0.2 6 O px 0.1 0.2 0.0 0.1 0.4 0.0 6 O py 0.3 0.0 0.1 0.1 0.3 0.1 7 O s 0.1 0.0 0.1 0.3 0.3 0.0 7 O px 0.0 0.0 0.3 0.3 0.0 0.0 7 O py 0.4 0.2 0.0 0.0 0.1 0.0 8 N s 0.0 0.1 0.0 0.0 0.1 0.0 8 N pz 0.2 0.1 0.0 0.0 0.1 0.1 8 N px 0.3 0.1 0.1 0.2 1.3 0.2 8 N py 0.4 0.2 0.0 0.0 0.3 0.2 8 N dxy 0.0 0.0 0.0 0.0 0.4 0.3 9 C s 0.0 0.0 0.0 0.0 0.4 0.0 9 C pz 0.1 0.0 0.1 0.1 0.7 0.1 9 C px 0.2 0.1 0.3 0.3 4.5 1.9 9 C py 0.0 0.0 0.0 0.0 0.8 0.4 9 C dx2y2 0.0 0.0 0.0 0.0 0.5 0.3 9 C dxy 0.0 0.0 0.0 0.0 0.1 0.1 10 C s 0.1 0.0 0.0 0.0 0.4 0.5 10 C pz 0.1 0.1 0.0 0.0 0.1 0.1 10 C px 0.2 0.1 0.1 0.1 1.9 1.6 10 C py 0.1 0.1 0.1 0.0 0.9 0.5 10 C dxz 0.0 0.1 0.0 0.0 0.2 0.1 10 C dxy 0.0 0.0 0.0 0.0 0.3 0.1 11 C s 0.4 0.3 5.2 6.7 0.5 0.4 11 C pz 0.0 0.1 0.1 0.0 0.7 3.3 11 C px 0.0 0.0 0.0 1.7 0.4 0.6 11 C py 0.0 0.0 1.9 2.4 0.0 0.1 12 C s 0.4 0.8 3.3 2.8 2.7 0.7 12 C pz 0.2 0.4 0.3 0.1 1.5 1.3 12 C px 0.0 0.1 0.6 0.9 0.0 0.1 12 C py 0.1 0.4 0.3 1.8 1.0 0.2 12 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 13 C s 1.5 1.3 20.4 4.5 5.1 0.3 13 C pz 0.6 0.3 0.3 0.5 1.9 0.4 13 C px 0.1 0.0 1.0 0.5 0.1 0.1 13 C py 0.8 1.2 0.8 3.6 1.4 0.3 13 C dz2 0.1 0.1 1.0 0.5 0.6 0.0 13 C dx2y2 0.1 0.2 0.3 0.5 0.3 0.0 14 C s 0.6 0.5 7.7 11.1 0.2 0.0 14 C pz 0.0 0.1 1.5 0.3 0.1 3.5 14 C px 0.0 0.0 4.1 4.3 0.6 1.9 14 C py 0.0 0.1 4.2 5.5 0.8 0.1 14 C dz2 0.0 0.0 0.7 0.9 0.0 0.0 14 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 14 C dx2y2 0.0 0.0 0.1 0.2 0.0 0.0 15 O s 0.0 0.0 0.5 0.7 0.0 0.0 15 O px 0.0 0.0 0.4 0.3 0.0 0.1 16 O s 0.0 0.0 0.1 0.0 0.1 0.0 16 O px 0.4 0.3 1.2 0.7 0.3 0.1 16 O dz2 0.0 0.0 0.2 0.0 0.0 0.0 17 O s 0.0 0.0 0.6 0.2 0.0 0.0 17 O pz 0.0 0.0 0.2 0.1 0.0 0.4 17 O px 0.0 0.0 0.7 0.6 0.1 0.1 17 O py 0.0 0.0 0.7 0.7 0.0 0.0 17 O dz2 0.0 0.0 0.1 0.1 0.0 0.0 17 O dxy 0.0 0.0 0.3 0.5 0.0 0.0 18 O pz 0.0 0.0 0.2 0.0 0.1 0.0 18 O px 0.1 0.1 0.0 0.1 0.0 0.0 18 O py 0.0 0.1 0.2 0.1 0.2 0.1 19 C s 0.0 0.0 0.0 0.1 0.0 0.0 19 C pz 0.0 0.0 0.3 0.2 0.1 2.1 19 C px 0.0 0.0 0.2 0.1 0.0 0.4 19 C py 0.0 0.1 1.3 3.3 0.6 1.8 19 C dz2 0.0 0.0 0.1 0.3 0.1 0.4 19 C dxz 0.0 0.0 0.1 0.2 0.1 0.3 19 C dyz 0.0 0.0 0.1 0.5 0.0 0.0 19 C dxy 0.0 0.0 0.3 0.4 0.0 0.2 20 C pz 0.0 0.1 0.7 0.2 0.7 0.1 20 C px 0.1 0.1 2.2 0.8 2.4 0.2 20 C py 0.0 0.0 0.1 0.0 0.1 0.1 20 C dxz 0.0 0.0 0.1 0.0 0.1 0.0 20 C dx2y2 0.0 0.0 0.4 0.2 0.7 0.1 20 C dxy 0.0 0.0 0.3 0.1 0.3 0.0 21 H s 3.6 4.8 0.4 0.6 3.9 0.2 21 H px 2.6 0.3 0.1 0.0 0.2 0.4 21 H py 0.2 0.0 0.1 0.1 0.0 0.0 22 H s 1.0 0.8 0.1 0.3 0.1 0.5 22 H pz 0.2 0.4 0.0 0.0 0.0 0.0 22 H py 0.1 0.3 0.0 0.1 0.4 0.0 23 H s 0.0 0.2 0.4 0.5 0.3 2.3 23 H pz 0.2 0.1 0.0 0.4 0.1 0.2 23 H px 0.0 0.0 0.0 0.1 0.0 0.2 23 H py 0.0 0.0 0.1 0.5 0.0 0.0 24 H s 0.2 1.4 1.7 2.0 0.7 0.1 24 H pz 0.0 0.2 0.7 0.1 0.0 0.0 24 H px 0.0 0.1 0.2 0.3 0.0 1.0 24 H py 0.1 0.2 0.2 0.3 0.1 0.1 25 H s 0.2 0.2 0.2 1.6 0.1 3.5 25 H pz 0.0 0.2 0.4 0.1 0.0 0.0 25 H py 0.0 0.1 0.1 0.0 0.0 0.5 26 H s 1.8 0.3 0.1 0.1 0.3 1.3 26 H pz 0.3 0.1 0.1 0.0 0.0 0.0 26 H px 0.2 0.1 0.2 0.1 0.0 0.4 26 H py 0.8 0.2 0.0 0.0 0.0 0.8 27 H s 1.8 3.8 0.3 0.1 0.1 5.2 27 H pz 1.0 0.2 0.0 0.0 0.0 0.0 27 H px 0.7 0.0 0.0 0.0 0.0 0.2 28 H s 0.3 3.4 0.0 0.1 0.6 2.9 28 H pz 0.0 0.6 0.0 0.1 0.0 0.6 28 H px 0.1 0.1 0.0 0.1 0.0 0.2 28 H py 0.3 0.6 0.1 0.0 0.0 0.2 29 H s 0.2 0.1 0.1 0.2 0.6 0.1 29 H px 0.0 0.0 0.0 0.0 0.2 0.1 30 H s 0.0 0.1 0.1 0.1 2.4 1.3 31 H s 0.1 0.2 0.0 0.0 0.5 0.5 31 H px 0.0 0.0 0.0 0.0 0.1 0.1 31 H py 0.0 0.1 0.0 0.0 0.2 0.2 32 H s 0.0 0.0 0.1 0.1 1.2 0.5 32 H py 0.0 0.0 0.0 0.0 0.2 0.1 33 H s 0.1 0.2 0.0 0.0 0.5 0.2 34 H s 0.0 0.1 0.0 0.0 0.1 0.0 35 H s 0.0 0.0 0.4 0.8 0.3 2.6 35 H py 0.0 0.0 0.0 0.2 0.0 0.0 36 H s 0.0 0.0 1.8 3.3 0.3 1.2 36 H pz 0.0 0.0 0.0 0.0 0.0 0.2 36 H py 0.0 0.0 0.0 0.1 0.0 0.0 37 H s 0.0 0.0 0.3 1.7 0.1 0.1 37 H pz 0.0 0.0 0.0 0.2 0.0 0.1 37 H py 0.0 0.0 0.1 0.0 0.0 0.3 38 H s 0.0 0.0 0.9 0.3 1.2 0.3 38 H px 0.0 0.0 0.3 0.1 0.3 0.0 39 H s 0.0 0.1 0.8 0.3 0.9 0.0 39 H py 0.0 0.0 0.1 0.0 0.1 0.0 40 H s 0.0 0.0 1.5 0.5 2.3 0.2 40 H pz 0.0 0.0 0.1 0.0 0.1 0.0 132 133 134 135 136 137 0.39778 0.40982 0.41217 0.42013 0.42180 0.42854 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.9 0.8 0.5 1.1 3.1 0.1 0 C pz 0.4 0.2 0.4 0.2 0.5 0.8 0 C px 0.5 0.3 0.0 0.0 0.2 0.1 0 C py 1.1 0.5 2.2 2.5 0.4 0.2 0 C dz2 0.8 0.6 0.1 0.1 0.1 0.1 0 C dxz 0.1 0.1 0.1 0.0 0.1 0.0 0 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 0 C dx2y2 0.5 0.0 0.0 0.0 0.0 0.1 0 C dxy 0.1 0.0 0.0 0.0 0.1 0.0 1 C s 2.8 0.8 0.2 0.2 0.4 0.3 1 C pz 0.6 0.2 0.1 0.0 1.0 1.0 1 C px 4.8 2.1 0.1 0.1 0.0 0.5 1 C py 0.9 0.1 0.2 0.3 0.4 0.0 1 C dz2 0.2 0.0 0.1 0.1 0.0 0.3 1 C dx2y2 0.8 0.0 0.1 0.1 0.2 0.0 1 C dxy 0.1 0.0 0.0 0.0 0.0 0.2 2 N s 0.0 0.1 0.2 0.1 0.1 0.0 2 N pz 0.1 0.1 0.3 0.4 0.1 0.0 2 N px 0.1 0.0 0.5 0.1 0.3 0.0 2 N py 0.6 0.5 0.7 0.3 0.2 0.1 2 N dz2 0.1 0.1 0.5 0.1 0.0 0.0 2 N dx2y2 0.1 0.1 0.3 0.3 0.1 0.0 3 C s 0.0 0.0 0.5 1.3 0.2 0.4 3 C pz 0.4 0.7 8.1 1.0 0.0 0.2 3 C px 2.6 0.3 0.8 1.0 0.1 0.1 3 C py 0.0 2.1 6.1 2.6 1.9 0.3 3 C dz2 0.0 0.2 0.2 0.1 0.0 0.0 3 C dxz 0.2 0.1 0.0 0.0 0.0 0.0 3 C dyz 0.0 0.9 0.8 0.7 0.0 0.0 3 C dx2y2 0.4 0.0 0.0 0.0 0.1 0.0 3 C dxy 0.1 0.3 0.2 0.2 0.1 0.1 4 C s 1.3 0.5 0.1 0.2 0.2 0.6 4 C pz 3.6 0.6 0.7 0.3 4.2 0.3 4 C px 9.8 1.6 0.9 0.5 0.1 0.7 4 C py 0.6 1.4 2.3 2.6 0.4 1.0 4 C dz2 0.4 0.1 0.2 0.1 0.6 0.1 4 C dxz 0.4 0.0 0.0 0.2 0.0 0.1 4 C dyz 0.0 0.1 0.7 0.3 0.2 0.0 4 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 4 C dxy 0.9 0.1 0.0 0.1 0.2 0.0 5 S s 0.1 0.1 0.2 0.1 0.1 0.2 5 S pz 0.3 0.1 0.1 0.0 0.0 0.1 5 S px 0.2 0.0 0.1 0.2 0.4 1.1 5 S py 0.1 0.2 0.2 0.6 0.1 0.6 5 S dz2 0.0 0.1 0.0 0.2 0.0 0.0 5 S dxz 0.6 0.6 0.1 0.5 0.0 0.4 5 S dyz 0.0 0.1 0.1 0.2 0.0 0.4 5 S dx2y2 0.0 0.2 0.3 0.4 0.1 1.0 5 S dxy 1.4 0.2 0.1 0.0 0.6 0.3 6 O pz 0.0 0.2 0.2 0.2 0.0 0.0 6 O px 0.2 0.0 0.0 0.0 0.1 0.1 7 O s 0.0 0.0 0.1 0.0 0.1 0.1 7 O px 0.0 0.1 0.0 0.1 0.0 0.8 7 O py 0.0 0.0 0.1 0.0 0.1 0.0 8 N s 0.0 0.0 0.0 0.0 0.0 0.2 8 N pz 0.0 0.1 0.1 0.1 0.2 3.9 8 N px 0.1 0.0 0.1 0.1 0.1 0.0 8 N py 0.2 0.2 0.0 0.1 0.1 0.2 8 N dxz 0.1 0.1 0.0 0.0 0.1 0.4 8 N dxy 0.0 0.2 0.1 0.2 0.0 0.0 9 C s 0.2 0.2 0.0 0.1 0.1 0.1 9 C pz 0.3 0.1 0.2 0.0 1.6 4.9 9 C px 0.5 0.9 0.1 0.3 0.2 1.8 9 C py 0.3 0.3 0.2 0.4 0.2 6.0 9 C dz2 0.0 0.0 0.1 0.1 0.2 1.7 9 C dyz 0.0 0.0 0.0 0.0 0.1 0.2 9 C dx2y2 0.0 0.1 0.1 0.1 0.1 0.1 9 C dxy 0.0 0.0 0.0 0.0 0.0 0.8 10 C s 0.1 0.4 0.1 0.4 0.0 0.3 10 C pz 0.1 0.1 0.4 0.4 0.6 11.2 10 C px 0.7 1.8 0.4 1.5 0.1 1.8 10 C py 0.0 0.2 0.4 0.6 0.7 2.5 10 C dz2 0.0 0.0 0.1 0.2 0.2 2.3 10 C dxz 0.0 0.1 0.1 0.1 0.0 0.1 10 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 10 C dxy 0.0 0.1 0.1 0.1 0.1 0.7 11 C s 1.4 0.9 0.1 0.1 0.2 0.4 11 C pz 1.5 0.7 0.0 3.2 0.6 0.1 11 C px 0.3 0.0 2.8 0.9 0.0 0.0 11 C py 0.4 0.2 0.3 0.1 0.2 0.4 11 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 12 C s 7.8 6.5 0.4 0.5 0.3 0.4 12 C pz 0.1 1.1 0.1 1.5 0.0 0.4 12 C px 0.0 0.8 0.6 1.3 0.0 0.0 12 C py 1.5 1.1 0.1 0.4 0.3 0.0 13 C s 0.2 1.3 0.6 0.0 0.0 0.1 13 C pz 2.3 1.3 0.0 0.1 0.2 2.5 13 C px 0.1 0.4 0.1 0.1 0.0 0.1 13 C py 2.3 2.8 0.5 0.2 0.2 0.1 13 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 13 C dx2y2 0.6 0.5 0.0 0.0 0.0 0.0 14 C s 1.5 1.7 5.4 4.3 0.6 1.4 14 C pz 4.1 0.1 0.0 0.5 1.1 0.1 14 C px 0.2 0.0 2.2 0.2 0.9 0.5 14 C py 0.2 0.1 0.5 4.2 0.6 1.7 14 C dz2 0.0 0.0 0.4 0.1 0.1 0.0 15 O s 0.0 0.0 0.3 0.3 0.1 0.0 15 O px 0.0 0.0 0.4 0.1 0.0 0.1 15 O py 0.0 0.0 0.0 0.2 0.1 0.2 16 O pz 0.0 0.1 0.0 0.0 0.0 0.0 16 O px 0.1 0.0 0.0 0.0 0.0 0.0 16 O py 0.4 0.7 0.2 0.0 0.0 0.0 17 O s 0.0 0.0 0.1 0.3 0.1 0.2 17 O pz 0.7 0.0 0.0 0.0 2.2 0.1 17 O px 0.0 0.2 0.4 1.1 0.2 0.1 17 O py 0.0 0.1 1.7 2.4 0.2 0.0 17 O dz2 0.0 0.0 0.2 0.2 0.0 0.0 17 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 18 O pz 0.0 0.9 0.0 0.5 0.0 0.1 18 O px 0.0 0.9 0.1 0.2 0.0 0.1 18 O py 1.0 1.8 0.1 0.6 0.1 0.0 18 O dz2 0.0 0.2 0.0 0.0 0.0 0.0 19 C s 0.1 0.3 2.4 2.8 0.5 0.1 19 C pz 3.2 0.0 0.1 0.1 20.4 1.2 19 C px 0.1 1.2 8.4 10.8 0.8 0.8 19 C py 0.3 0.2 7.2 5.0 3.3 1.0 19 C dz2 0.4 0.0 0.5 0.3 0.8 0.0 19 C dxz 0.3 0.0 0.3 0.1 0.5 0.0 19 C dyz 0.2 0.0 0.5 0.3 2.9 0.1 19 C dx2y2 0.2 0.0 0.0 0.0 1.2 0.1 19 C dxy 0.1 0.0 0.1 0.0 0.3 0.0 20 C s 0.1 1.1 0.1 0.5 0.0 0.1 20 C pz 1.0 11.2 0.9 3.6 0.1 0.4 20 C px 0.0 5.2 0.7 0.6 0.0 0.6 20 C py 0.9 4.8 0.1 3.2 0.2 0.2 20 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 20 C dyz 0.1 0.5 0.0 0.4 0.0 0.0 20 C dx2y2 0.1 0.4 0.2 0.0 0.0 0.4 20 C dxy 0.1 2.2 0.2 0.6 0.0 0.0 21 H s 3.1 0.1 0.8 0.9 0.4 0.5 21 H px 0.2 0.0 0.1 0.0 0.0 0.1 21 H py 0.0 0.1 0.1 0.2 0.0 0.1 22 H s 0.5 0.1 0.4 0.5 0.2 0.0 22 H pz 0.0 0.1 0.6 0.0 0.0 0.0 22 H py 0.0 0.0 0.2 0.1 0.2 0.0 23 H s 0.3 1.7 1.9 2.1 0.4 0.2 23 H pz 0.0 0.1 0.5 0.2 0.0 0.0 23 H px 0.1 0.0 0.0 0.1 0.0 0.0 23 H py 0.0 0.0 0.6 0.0 0.6 0.0 24 H s 0.0 2.9 5.1 2.1 0.1 0.2 24 H pz 0.3 0.1 0.1 0.1 0.1 0.0 24 H px 0.5 0.1 0.0 0.0 0.0 0.0 24 H py 0.1 0.0 0.1 0.2 0.1 0.0 25 H s 1.9 0.0 0.1 0.3 0.1 0.0 25 H pz 0.0 0.2 0.1 0.1 0.0 0.0 25 H py 0.0 0.5 0.7 0.4 0.2 0.1 26 H s 1.9 0.5 1.0 0.3 1.7 0.8 26 H px 0.3 0.0 0.1 0.1 0.0 0.0 26 H py 0.0 0.1 0.5 0.4 0.1 0.0 27 H s 0.3 0.4 1.5 0.1 2.2 0.0 27 H pz 0.6 0.1 0.0 0.1 0.2 0.1 27 H px 0.3 0.0 0.1 0.0 0.1 0.0 27 H py 0.1 0.0 0.0 0.1 0.1 0.1 28 H s 4.7 0.1 0.9 1.6 0.4 0.0 28 H pz 0.2 0.1 0.3 0.0 0.4 0.0 28 H py 0.1 0.0 0.0 0.0 0.2 0.0 29 H s 0.1 0.0 0.3 0.1 1.0 4.8 29 H py 0.0 0.0 0.0 0.0 0.0 0.4 30 H s 0.1 0.7 0.4 0.8 0.4 1.1 30 H pz 0.0 0.0 0.0 0.0 0.1 0.3 30 H px 0.0 0.0 0.0 0.0 0.1 1.1 30 H py 0.0 0.0 0.0 0.0 0.0 0.3 31 H s 0.0 0.0 0.0 0.0 0.0 4.3 31 H pz 0.0 0.0 0.0 0.0 0.1 0.3 31 H px 0.0 0.1 0.0 0.1 0.0 0.2 31 H py 0.0 0.0 0.0 0.0 0.0 0.1 32 H s 0.2 0.8 0.4 1.0 0.1 1.7 32 H pz 0.0 0.0 0.0 0.0 0.0 0.9 32 H px 0.0 0.0 0.0 0.0 0.1 0.8 32 H py 0.0 0.0 0.1 0.1 0.1 0.4 33 H s 0.1 0.0 0.3 0.3 0.8 2.0 33 H pz 0.0 0.0 0.1 0.0 0.1 0.9 33 H px 0.0 0.1 0.1 0.2 0.0 0.3 33 H py 0.0 0.0 0.0 0.0 0.0 0.1 34 H s 0.1 0.0 0.3 0.3 0.7 7.8 34 H py 0.0 0.0 0.0 0.0 0.0 0.1 35 H s 2.8 0.1 1.8 1.0 9.0 0.0 35 H pz 0.0 0.0 0.1 0.0 0.2 0.1 35 H py 0.0 0.0 0.5 0.3 0.7 0.1 36 H s 0.8 0.0 1.2 0.6 0.3 0.0 36 H pz 0.3 0.0 0.0 0.0 2.3 0.1 36 H px 0.0 0.0 0.2 0.1 0.1 0.0 36 H py 0.0 0.0 0.2 0.1 0.5 0.1 37 H s 0.8 0.0 2.9 1.4 11.9 0.8 37 H pz 0.1 0.0 0.5 0.3 0.5 0.0 37 H py 0.3 0.0 0.1 0.0 0.3 0.0 38 H s 0.5 0.2 0.1 0.6 0.1 0.7 38 H pz 0.2 0.6 0.0 0.2 0.0 0.0 38 H px 0.0 0.9 0.1 0.2 0.0 0.1 38 H py 0.0 0.1 0.0 0.0 0.0 0.0 39 H s 0.5 10.5 0.9 3.2 0.1 0.1 40 H s 0.1 2.4 0.5 0.1 0.0 1.0 40 H pz 0.0 0.1 0.0 0.0 0.0 0.0 40 H px 0.0 0.1 0.0 0.0 0.0 0.0 40 H py 0.1 0.8 0.0 0.4 0.0 0.0 138 139 140 141 142 143 0.43014 0.43565 0.44057 0.44233 0.44558 0.44937 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 2.2 1.8 0.1 0.3 0.6 2.9 0 C pz 1.1 2.9 1.0 1.2 0.2 0.5 0 C px 0.2 1.4 0.0 0.1 0.4 1.4 0 C py 0.5 0.7 0.0 0.0 0.4 1.5 0 C dz2 0.2 0.6 0.1 0.0 0.1 0.0 0 C dx2y2 0.0 0.4 0.0 0.0 0.1 0.0 0 C dxy 0.2 0.8 0.0 0.1 0.2 0.9 1 C s 0.3 0.1 0.4 0.0 0.1 3.6 1 C pz 2.1 7.4 0.1 1.2 1.0 1.3 1 C px 0.4 1.3 2.6 0.0 0.1 0.2 1 C py 0.4 0.9 0.1 0.1 0.2 1.6 1 C dz2 0.0 0.1 0.2 0.0 0.0 0.1 1 C dx2y2 0.3 0.7 0.0 0.1 0.0 0.7 1 C dxy 0.0 0.3 0.1 0.0 0.1 0.1 2 N s 0.0 0.0 0.0 0.0 0.3 0.0 2 N pz 0.6 0.1 0.1 0.1 0.1 0.1 2 N px 0.1 0.3 0.0 0.0 0.0 0.8 2 N py 0.5 0.1 0.2 0.0 0.0 0.7 2 N dz2 0.2 0.0 0.0 0.0 0.0 0.0 2 N dxz 0.2 0.0 0.0 0.0 0.0 0.1 2 N dx2y2 0.1 0.0 0.0 0.0 0.0 0.2 2 N dxy 0.1 0.2 0.0 0.0 0.1 0.2 3 C s 1.6 0.2 0.0 0.0 0.2 1.3 3 C pz 2.4 0.1 0.5 0.1 3.1 0.2 3 C px 3.1 0.1 0.0 0.1 0.2 5.0 3 C py 0.3 0.2 0.2 0.0 1.5 1.4 3 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 3 C dxz 0.0 0.0 0.0 0.0 0.0 0.3 3 C dyz 0.0 0.0 0.2 0.1 0.0 0.0 3 C dx2y2 0.2 0.0 0.0 0.0 0.0 1.3 4 C s 0.0 2.2 0.2 0.0 0.4 0.7 4 C pz 0.2 1.0 1.3 0.9 1.8 0.0 4 C px 0.0 7.8 1.0 0.3 1.1 1.9 4 C py 0.4 3.1 0.0 0.4 2.9 1.3 4 C dz2 0.0 0.6 0.3 0.2 0.5 0.1 4 C dxz 0.0 0.0 0.1 0.0 0.2 0.1 4 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 5 S s 0.0 0.3 1.0 0.0 0.3 1.4 5 S pz 0.0 0.1 1.1 0.2 0.0 0.3 5 S px 0.0 0.0 0.2 0.0 0.2 0.4 5 S py 0.2 0.2 0.1 0.0 0.1 0.2 5 S dz2 0.4 0.6 3.4 0.1 0.1 0.1 5 S dxz 1.0 0.0 2.3 0.2 0.0 0.2 5 S dyz 0.0 0.7 1.1 0.0 0.1 0.5 5 S dx2y2 0.7 0.3 0.2 0.0 0.0 1.1 5 S dxy 0.7 0.5 0.6 0.2 0.2 1.8 6 O s 0.0 0.0 0.4 0.0 0.1 0.2 6 O pz 0.0 0.1 0.7 0.0 0.0 0.3 6 O px 0.6 0.0 0.7 0.0 0.0 0.5 6 O py 0.0 0.0 0.1 0.0 0.1 0.2 7 O s 0.0 0.2 0.1 0.0 0.0 0.1 7 O px 0.5 0.1 0.7 0.0 0.0 0.0 7 O py 0.0 0.3 0.2 0.0 0.0 0.1 8 N s 0.0 0.0 0.3 0.0 0.0 0.0 8 N pz 0.2 0.9 0.4 0.0 0.0 0.1 8 N px 0.0 0.1 0.9 0.1 0.0 0.5 8 N py 0.1 0.3 0.9 0.1 0.0 0.0 8 N dxz 0.0 0.1 0.5 0.0 0.0 0.0 8 N dyz 0.2 0.0 0.7 0.1 0.0 0.2 8 N dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 8 N dxy 0.0 0.1 0.2 0.0 0.0 0.1 9 C s 0.6 0.0 2.0 0.2 0.0 0.5 9 C pz 0.4 2.8 9.7 0.4 0.2 0.1 9 C px 0.0 0.1 1.1 0.2 0.3 0.1 9 C py 1.4 0.8 2.6 0.2 0.0 0.3 9 C dz2 0.0 0.4 0.0 0.0 0.0 0.0 9 C dyz 0.0 0.3 0.4 0.0 0.0 0.0 9 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.1 9 C dxy 0.2 0.1 0.4 0.0 0.0 0.0 10 C s 0.0 0.3 0.3 0.0 0.0 0.7 10 C pz 0.8 0.8 1.5 0.1 0.2 0.3 10 C px 0.2 1.6 9.3 0.5 0.0 1.8 10 C py 0.1 0.1 2.0 0.2 0.0 0.8 10 C dz2 0.1 0.1 0.0 0.0 0.0 0.1 10 C dxz 0.0 0.0 0.7 0.0 0.0 0.1 10 C dyz 0.0 0.0 0.1 0.0 0.0 0.0 10 C dx2y2 0.1 0.0 1.5 0.1 0.0 0.0 11 C s 0.2 0.7 0.0 0.0 0.0 0.5 11 C pz 2.3 0.5 0.6 0.2 1.3 2.3 11 C px 2.4 0.1 0.4 0.2 2.5 1.6 11 C py 0.9 0.8 0.1 0.1 5.2 0.1 12 C s 0.3 0.1 0.0 0.0 0.7 0.1 12 C pz 0.3 2.8 0.2 0.1 0.1 0.4 12 C px 0.9 0.4 0.1 0.2 3.2 0.0 12 C py 0.4 0.4 0.1 0.1 4.8 0.6 12 C dx2y2 0.0 0.0 0.0 0.0 0.3 0.0 13 C s 0.1 0.4 0.5 0.9 1.7 0.1 13 C pz 0.3 4.0 0.4 4.5 0.1 0.0 13 C px 0.1 0.1 0.2 0.2 0.1 0.0 13 C py 0.3 0.5 0.1 1.0 9.6 0.3 13 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 13 C dxz 0.0 0.0 0.0 0.1 0.1 0.0 13 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 13 C dx2y2 0.0 0.1 0.0 0.0 1.3 0.1 14 C s 3.2 0.9 0.6 0.1 2.1 1.4 14 C pz 2.8 0.0 0.9 0.2 0.3 0.2 14 C px 9.2 0.3 0.7 0.1 0.5 4.4 14 C py 6.9 0.9 1.7 0.2 5.5 0.9 14 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 14 C dyz 0.0 0.0 0.0 0.0 0.1 0.0 14 C dx2y2 0.2 0.0 0.0 0.0 0.1 0.1 15 O s 0.1 0.0 0.0 0.0 0.1 0.1 15 O px 1.4 0.1 0.1 0.0 0.1 0.4 15 O py 0.5 0.1 0.1 0.0 0.5 0.1 15 O dx2y2 0.3 0.0 0.0 0.0 0.1 0.1 16 O s 0.0 0.0 0.0 0.2 0.1 0.0 16 O px 0.0 0.0 0.0 0.0 0.1 0.0 16 O py 0.0 0.1 0.0 0.2 1.7 0.1 16 O dxy 0.0 0.0 0.0 0.0 0.2 0.0 17 O s 0.9 0.2 0.1 0.0 0.8 0.2 17 O pz 0.0 0.2 0.0 0.0 0.1 0.3 17 O px 0.7 0.1 0.0 0.0 2.3 0.4 17 O py 0.1 0.0 0.1 0.0 0.5 0.1 17 O dx2y2 0.4 0.0 0.0 0.0 0.0 0.1 18 O s 0.0 0.0 0.0 0.4 0.1 0.0 18 O pz 0.1 0.6 0.7 3.4 0.4 0.0 18 O px 0.0 0.3 0.0 0.3 0.3 0.0 18 O py 0.1 0.2 0.3 1.2 0.1 0.0 18 O dz2 0.0 0.0 0.1 0.6 0.0 0.0 18 O dxz 0.0 0.0 0.0 0.3 0.0 0.0 18 O dxy 0.0 0.0 0.0 0.0 0.3 0.0 19 C s 2.0 0.0 0.0 0.0 1.1 1.0 19 C pz 1.1 2.0 0.0 0.2 0.4 2.9 19 C px 17.5 0.1 0.1 0.1 5.3 6.8 19 C py 2.4 0.2 0.2 0.0 0.1 2.3 19 C dz2 0.1 0.2 0.0 0.0 0.0 0.2 19 C dxz 0.1 0.1 0.0 0.0 0.0 0.0 19 C dyz 0.2 0.2 0.1 0.0 0.2 2.0 19 C dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 19 C dxy 0.2 0.0 0.0 0.0 0.0 0.1 20 C s 0.1 0.4 0.7 5.6 0.6 0.0 20 C pz 0.5 2.3 3.8 35.2 1.2 0.0 20 C px 0.0 0.6 0.2 5.4 1.0 0.0 20 C py 0.0 2.9 1.0 4.9 6.0 0.1 20 C dz2 0.0 0.0 0.0 0.3 0.1 0.0 20 C dyz 0.0 0.6 0.3 1.5 0.5 0.0 20 C dx2y2 0.0 1.3 0.2 0.1 1.2 0.0 20 C dxy 0.0 0.0 0.1 1.1 0.1 0.0 21 H s 0.9 3.2 0.5 0.3 0.1 1.3 21 H py 0.0 0.0 0.0 0.0 0.1 0.0 22 H s 0.0 1.2 0.2 0.3 0.1 0.1 22 H py 0.3 0.1 0.0 0.0 0.0 0.1 23 H s 0.0 0.1 0.2 0.0 0.1 0.1 23 H pz 0.0 0.0 0.1 0.0 0.2 0.3 23 H px 0.2 0.0 0.0 0.0 0.1 0.9 23 H py 0.0 0.0 0.0 0.0 0.0 0.3 24 H s 0.0 0.2 0.8 0.2 0.0 0.5 24 H pz 0.0 0.0 0.0 0.0 0.1 0.2 24 H px 0.0 0.0 0.0 0.0 0.0 0.4 25 H s 0.7 0.1 0.0 0.0 0.0 4.9 25 H py 0.1 0.0 0.1 0.0 0.0 0.3 26 H s 0.0 2.7 1.0 0.8 1.9 1.1 26 H pz 0.0 0.1 0.0 0.0 0.0 0.1 26 H py 0.0 0.0 0.0 0.0 0.2 0.0 27 H s 0.5 0.2 0.2 0.1 0.0 0.8 27 H pz 0.0 0.1 0.1 0.1 0.3 0.0 27 H px 0.0 0.2 0.0 0.0 0.0 0.1 27 H py 0.0 0.2 0.1 0.1 0.2 0.0 28 H s 0.0 0.1 1.0 0.2 0.7 0.1 28 H pz 0.0 0.2 0.1 0.1 0.1 0.1 29 H s 0.0 2.1 2.5 0.1 0.1 0.0 29 H py 0.1 0.0 0.3 0.0 0.0 0.0 30 H s 0.0 0.2 0.1 0.0 0.2 0.1 30 H pz 0.0 0.1 0.5 0.0 0.0 0.0 30 H px 0.1 0.1 0.0 0.0 0.0 0.0 30 H py 0.1 0.1 0.2 0.0 0.0 0.0 31 H s 1.1 0.7 2.6 0.2 0.1 0.4 31 H pz 0.0 0.3 0.3 0.0 0.0 0.0 31 H py 0.0 0.0 0.1 0.0 0.0 0.0 32 H s 0.6 0.1 7.1 0.5 0.1 0.4 32 H pz 0.1 0.1 0.0 0.0 0.0 0.0 32 H px 0.0 0.1 0.1 0.0 0.0 0.0 32 H py 0.0 0.0 0.1 0.0 0.0 0.0 33 H s 0.1 0.1 2.3 0.2 0.0 0.2 33 H pz 0.0 0.1 0.1 0.0 0.0 0.0 33 H px 0.1 0.0 0.5 0.0 0.0 0.1 33 H py 0.0 0.0 0.1 0.0 0.0 0.0 34 H s 0.3 0.6 0.3 0.0 0.1 0.1 34 H px 0.0 0.0 0.5 0.0 0.0 0.0 34 H py 0.0 0.0 0.1 0.0 0.0 0.0 35 H s 1.5 1.6 0.1 0.0 0.3 3.6 35 H pz 0.2 0.0 0.0 0.0 0.0 0.0 35 H px 0.2 0.0 0.0 0.0 0.0 0.2 35 H py 0.0 0.0 0.0 0.0 0.1 0.8 36 H s 2.2 0.0 0.5 0.1 0.2 2.9 36 H pz 0.0 0.3 0.0 0.0 0.1 0.9 36 H px 0.2 0.0 0.0 0.0 0.0 0.2 36 H py 0.2 0.0 0.0 0.0 0.0 0.0 37 H s 0.4 0.4 0.0 0.0 0.5 2.1 37 H pz 0.0 0.1 0.0 0.0 0.0 0.1 37 H px 0.6 0.0 0.0 0.0 0.0 0.2 38 H s 0.1 4.8 1.9 9.6 3.3 0.1 38 H px 0.0 0.1 0.0 0.6 0.0 0.0 39 H s 0.1 0.1 0.1 1.5 0.9 0.0 39 H pz 0.0 0.1 0.1 0.8 0.0 0.0 39 H px 0.0 0.3 0.0 0.1 0.5 0.0 39 H py 0.0 0.5 0.1 0.2 0.6 0.0 40 H s 0.1 2.1 0.0 2.5 2.4 0.1 40 H pz 0.0 0.1 0.1 0.5 0.0 0.0 40 H py 0.0 0.4 0.2 1.2 0.6 0.0 144 145 146 147 148 149 0.46254 0.47469 0.47953 0.48790 0.49688 0.50642 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.4 0.5 0.5 0.6 0.1 1.9 0 C pz 0.6 0.5 0.2 1.7 4.0 1.3 0 C px 0.1 0.1 1.2 0.0 1.2 0.1 0 C py 0.3 0.3 0.6 1.4 0.2 0.6 0 C dz2 0.0 0.1 0.0 0.2 0.0 0.1 0 C dyz 0.3 0.1 0.1 0.1 0.1 0.0 0 C dx2y2 0.0 0.1 0.4 0.1 0.0 0.1 0 C dxy 0.0 0.0 0.0 0.0 0.3 0.1 1 C s 0.0 2.4 0.2 2.9 4.1 0.0 1 C pz 1.3 0.5 0.0 7.1 11.0 1.8 1 C px 0.6 0.9 0.8 2.2 0.0 0.5 1 C py 0.1 0.2 0.3 0.2 0.2 0.4 1 C dz2 0.0 0.2 0.1 0.7 0.3 0.0 1 C dx2y2 0.0 0.1 0.0 0.2 0.1 0.2 2 N s 0.4 0.0 0.1 0.1 0.0 0.1 2 N pz 0.7 0.3 0.6 0.7 1.6 0.5 2 N px 0.1 0.2 1.1 0.1 1.3 0.2 2 N py 0.0 0.2 0.0 0.1 0.0 0.2 2 N dz2 0.0 0.2 0.1 0.0 0.1 0.1 2 N dxz 0.4 0.1 0.2 0.4 0.5 0.2 2 N dyz 0.1 0.1 0.0 0.2 0.3 0.1 3 C s 0.5 1.6 1.6 0.8 1.8 0.5 3 C pz 3.9 3.9 1.5 3.6 4.4 0.0 3 C px 0.7 0.8 1.2 0.5 2.9 0.3 3 C py 1.3 0.0 3.0 0.0 1.0 0.1 3 C dz2 0.0 0.0 0.1 0.2 0.0 0.2 3 C dyz 0.0 0.1 0.0 0.0 0.1 0.1 3 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 4 C s 0.2 0.1 2.0 0.5 0.4 0.1 4 C pz 4.8 0.4 2.8 1.6 1.5 0.4 4 C px 0.2 0.3 0.4 1.4 2.6 0.2 4 C py 2.3 0.1 0.3 0.1 0.0 1.6 4 C dz2 0.7 0.0 0.3 0.2 0.5 0.1 4 C dxz 0.5 0.0 0.0 0.0 0.0 0.1 4 C dyz 0.2 0.0 0.0 0.0 0.1 0.1 4 C dxy 0.2 0.0 0.3 0.0 0.1 0.0 5 S s 0.6 2.7 4.9 0.2 0.3 0.4 5 S pz 0.3 0.1 0.6 2.0 0.6 0.3 5 S px 0.1 0.2 0.0 0.0 1.5 0.6 5 S py 0.4 0.1 0.1 0.1 1.2 0.9 5 S dz2 0.1 0.5 0.5 1.5 0.1 0.2 5 S dxz 0.9 1.2 0.6 1.3 0.2 0.5 5 S dyz 0.1 0.0 1.9 1.4 1.3 0.1 5 S dx2y2 0.0 0.0 1.7 1.7 0.2 0.0 5 S dxy 0.1 0.0 1.2 0.9 0.0 0.2 6 O s 0.4 0.0 0.8 0.0 0.0 0.1 6 O pz 0.0 0.1 0.0 0.0 0.0 0.3 6 O px 0.2 0.0 0.1 0.0 0.1 0.0 6 O py 0.1 0.0 0.3 0.1 0.2 0.1 7 O s 0.1 0.2 0.1 0.1 0.1 0.0 7 O pz 0.0 0.1 0.1 0.2 0.3 0.0 7 O px 0.0 0.4 0.2 0.4 0.0 0.2 7 O py 0.0 0.0 0.1 0.2 0.6 0.1 8 N s 0.1 0.2 0.1 0.0 1.2 0.7 8 N pz 0.1 0.5 0.2 0.4 0.1 1.5 8 N px 0.1 1.0 0.8 0.5 1.1 2.6 8 N py 0.0 0.4 0.2 1.5 0.2 0.3 8 N dz2 0.0 0.0 0.2 0.0 0.1 0.1 8 N dxz 0.0 0.1 0.1 0.3 0.0 0.0 8 N dyz 0.1 0.4 0.3 0.0 0.0 0.5 8 N dxy 0.1 0.4 0.0 0.1 0.2 0.1 9 C s 0.1 0.0 2.5 1.2 0.1 5.1 9 C pz 0.2 0.9 0.4 0.0 3.2 4.9 9 C px 0.4 1.1 5.2 1.3 6.6 0.4 9 C py 0.1 0.1 1.0 0.4 0.4 9.8 9 C dxz 0.0 0.0 0.3 0.1 0.7 0.1 9 C dyz 0.0 0.4 0.0 0.2 0.6 0.0 9 C dx2y2 0.2 0.2 0.2 0.6 0.7 0.1 9 C dxy 0.3 0.1 0.4 0.3 0.1 0.1 10 C s 0.4 3.2 1.1 0.4 1.2 1.3 10 C pz 1.3 2.4 0.4 1.3 0.1 1.2 10 C px 0.3 1.3 1.6 1.0 0.3 8.1 10 C py 1.5 11.2 0.8 3.9 6.3 1.0 10 C dz2 0.0 0.1 0.2 0.0 0.3 0.0 10 C dxz 0.1 0.4 0.1 0.6 0.0 0.7 10 C dyz 0.1 0.4 0.0 0.3 0.6 1.4 10 C dx2y2 0.3 0.6 0.1 0.4 0.1 0.1 10 C dxy 0.0 0.2 0.0 0.0 0.2 0.0 11 C s 7.3 4.5 1.3 0.3 0.0 0.1 11 C pz 0.3 4.8 3.3 7.9 0.1 1.3 11 C px 0.2 0.3 0.1 0.2 0.5 0.1 11 C py 0.7 1.6 2.0 1.4 0.1 0.6 12 C s 3.9 1.0 1.0 0.2 0.0 0.3 12 C pz 2.2 1.1 0.0 0.0 0.1 0.0 12 C px 1.3 1.6 0.1 0.2 0.2 0.2 12 C py 1.6 0.7 0.9 0.8 0.0 0.4 12 C dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 13 C s 2.8 0.7 1.3 0.3 0.1 2.6 13 C pz 1.7 0.0 9.0 1.9 0.1 3.7 13 C px 0.0 1.6 0.0 0.0 0.3 0.7 13 C py 2.9 0.3 0.8 0.8 0.0 1.1 13 C dx2y2 0.5 0.0 0.1 0.1 0.0 0.0 14 C s 2.9 0.5 1.3 0.3 0.2 0.0 14 C pz 0.9 3.1 0.2 5.8 1.3 3.7 14 C px 0.0 0.7 0.2 0.2 0.2 0.1 14 C py 1.6 1.6 2.5 0.7 0.1 0.4 15 O pz 0.1 0.4 0.0 0.4 0.3 0.1 15 O px 0.1 0.1 0.1 0.0 0.0 0.0 15 O py 0.6 0.1 0.4 0.0 0.0 0.0 16 O s 0.1 0.0 0.1 0.0 0.0 0.2 16 O pz 0.2 0.0 0.1 0.0 0.0 0.1 16 O py 0.7 0.0 0.1 0.1 0.0 0.1 17 O s 0.2 0.1 0.4 0.1 0.0 0.0 17 O px 0.2 0.5 0.6 0.3 0.0 0.0 17 O py 0.0 0.3 0.1 0.0 0.1 0.0 18 O s 0.1 0.0 0.3 0.0 0.0 0.2 18 O pz 0.4 0.2 0.1 0.0 0.0 0.2 18 O px 0.0 0.1 0.1 0.0 0.0 0.1 18 O py 0.0 0.2 0.4 0.2 0.0 0.2 18 O dxy 0.1 0.0 0.0 0.0 0.0 0.0 19 C s 0.2 0.5 0.0 0.0 0.2 0.0 19 C pz 0.5 0.2 0.4 0.8 0.1 0.1 19 C px 0.0 0.3 0.1 0.0 0.0 0.3 19 C py 0.9 2.2 0.2 0.2 0.5 0.1 19 C dz2 0.0 0.3 0.1 0.2 0.0 0.0 19 C dxz 0.0 0.2 0.1 0.1 0.0 0.0 19 C dyz 0.2 0.4 0.0 0.0 0.0 0.1 19 C dxy 0.0 0.4 0.0 0.2 0.1 0.0 20 C s 1.1 0.4 0.4 0.0 0.0 0.1 20 C pz 0.8 0.0 0.3 0.0 0.0 0.0 20 C px 0.1 0.0 0.8 0.1 0.1 0.7 20 C py 8.1 1.4 1.8 0.2 0.1 0.1 20 C dz2 0.1 0.0 0.2 0.0 0.0 0.1 20 C dyz 0.4 0.0 0.1 0.0 0.0 0.0 20 C dx2y2 0.2 0.0 0.4 0.0 0.0 0.3 20 C dxy 0.6 0.0 0.0 0.0 0.0 0.1 21 H s 0.1 0.7 0.1 2.0 0.0 1.3 21 H px 0.1 0.0 0.0 0.0 0.0 0.1 22 H s 0.4 0.0 0.1 0.8 1.2 1.9 22 H pz 0.1 0.3 0.1 0.1 0.1 0.0 22 H px 0.1 0.2 0.1 0.1 0.3 0.0 22 H py 0.0 0.2 0.2 0.0 0.4 0.0 23 H s 0.1 0.0 0.2 0.8 0.3 1.0 23 H py 0.0 0.0 0.2 0.3 0.0 0.2 24 H s 0.2 0.3 0.2 0.1 0.0 0.2 24 H pz 0.0 0.0 0.2 0.3 0.0 0.0 24 H py 0.2 0.0 0.0 0.2 0.0 0.4 25 H s 0.5 0.0 0.3 0.3 0.4 0.1 25 H pz 0.0 0.1 0.0 0.0 0.0 0.1 26 H s 1.9 0.1 0.1 0.9 2.3 0.4 26 H pz 0.1 0.1 0.3 0.0 0.0 0.0 26 H px 0.0 0.1 0.1 0.0 0.0 0.1 26 H py 0.5 0.0 0.0 0.0 0.1 0.2 27 H s 0.0 0.0 0.4 0.3 0.0 0.5 27 H pz 0.7 0.0 0.0 0.2 0.2 0.2 27 H px 0.1 0.0 0.2 0.0 0.0 0.0 27 H py 0.3 0.0 0.1 0.0 0.0 0.1 28 H s 3.6 0.0 2.2 0.0 0.1 0.1 28 H pz 0.1 0.0 0.2 0.1 0.4 0.0 28 H px 0.0 0.0 0.2 0.0 0.3 0.0 29 H s 0.0 0.2 0.1 0.4 1.5 0.7 29 H pz 0.0 0.0 0.1 0.1 0.2 0.0 29 H px 0.1 0.0 0.8 0.3 1.0 0.2 29 H py 0.0 0.1 0.0 0.1 0.4 0.5 30 H s 0.8 0.5 2.4 3.7 3.5 0.2 30 H px 0.0 0.1 0.0 0.0 0.2 0.5 30 H py 0.1 0.2 0.0 0.1 0.2 0.0 31 H s 1.0 0.9 0.5 1.1 0.2 2.1 31 H pz 0.0 0.2 0.1 0.0 1.2 0.2 31 H px 0.0 0.0 0.1 0.2 0.4 0.0 32 H s 0.6 0.8 1.3 1.6 0.1 4.1 32 H pz 0.0 0.0 0.0 0.1 0.1 0.4 32 H px 0.0 0.3 0.1 0.0 0.3 0.1 32 H py 0.1 0.2 0.0 0.1 0.1 0.2 33 H s 1.2 5.7 0.0 2.4 3.5 0.2 33 H pz 0.2 0.5 0.1 0.4 0.3 1.3 33 H px 0.0 0.0 0.2 0.0 0.1 0.1 33 H py 0.0 0.0 0.0 0.0 0.0 0.2 34 H s 0.6 0.2 0.4 0.4 0.0 0.2 34 H px 0.1 0.3 0.1 0.4 0.1 0.8 34 H py 0.2 0.9 0.0 0.5 1.2 0.9 35 H s 0.0 0.3 0.5 0.7 0.0 0.3 35 H py 0.1 0.4 0.0 0.0 0.1 0.1 36 H s 0.5 4.8 0.2 1.4 1.1 0.0 37 H s 0.3 0.1 0.2 0.0 0.0 0.1 37 H pz 0.0 0.1 0.1 0.2 0.0 0.0 37 H px 0.0 0.1 0.0 0.1 0.0 0.0 37 H py 0.1 0.4 0.0 0.0 0.1 0.0 38 H s 1.4 0.0 0.1 0.0 0.0 0.0 38 H px 0.1 0.0 0.3 0.1 0.0 0.3 38 H py 0.4 0.1 0.1 0.0 0.0 0.0 39 H s 2.9 0.3 0.4 0.0 0.0 0.0 39 H px 0.2 0.0 0.3 0.0 0.0 0.2 39 H py 0.2 0.0 0.0 0.0 0.0 0.0 40 H s 0.3 0.1 3.0 0.3 0.2 3.0 40 H py 0.7 0.0 0.1 0.0 0.0 0.0 150 151 152 153 154 155 0.51537 0.52078 0.52898 0.53760 0.54441 0.54984 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.1 0.0 2.7 1.6 0.0 0 C pz 1.3 0.2 1.1 1.4 0.7 1.1 0 C px 0.0 0.1 0.7 0.1 0.6 1.3 0 C py 1.4 0.1 0.3 0.3 3.3 6.7 0 C dz2 0.0 0.0 0.0 0.1 0.0 0.0 0 C dyz 0.0 0.0 0.0 0.1 0.2 0.1 0 C dx2y2 0.1 0.0 0.1 0.0 0.1 0.0 0 C dxy 0.0 0.0 0.1 0.0 0.5 0.5 1 C s 0.1 0.5 0.4 0.7 0.5 0.2 1 C pz 0.1 2.1 2.1 9.6 1.8 3.6 1 C px 1.1 1.0 1.0 0.0 1.5 1.0 1 C py 0.3 0.5 0.6 0.1 1.2 1.7 1 C dz2 0.1 0.0 0.0 0.6 0.2 0.3 1 C dxz 0.0 0.2 0.0 0.1 0.1 0.2 1 C dx2y2 0.1 0.0 0.2 0.0 0.0 0.1 1 C dxy 0.0 0.0 0.1 0.0 0.1 0.1 2 N s 0.0 0.1 0.0 0.1 0.5 0.2 2 N pz 0.2 0.2 0.2 0.3 0.2 0.3 2 N px 0.0 0.0 0.8 0.6 0.0 0.8 2 N py 0.2 0.0 0.0 0.1 0.4 0.6 2 N dz2 0.0 0.0 0.0 0.1 0.0 0.0 2 N dxz 0.2 0.0 0.1 0.2 0.1 0.0 2 N dyz 0.1 0.0 0.0 0.0 0.1 0.1 2 N dx2y2 0.1 0.0 0.0 0.0 0.1 0.3 3 C s 0.1 0.3 0.4 0.1 2.0 0.2 3 C pz 1.0 0.4 4.9 0.1 0.0 0.3 3 C px 0.7 0.2 0.0 0.2 0.0 0.4 3 C py 0.5 0.2 2.3 1.9 0.6 0.8 3 C dz2 0.5 0.0 0.1 0.1 0.1 0.0 3 C dxz 0.0 0.0 0.0 0.0 0.2 0.0 3 C dyz 0.1 0.0 0.1 0.0 0.0 0.0 3 C dx2y2 0.5 0.0 0.1 0.0 0.1 0.0 3 C dxy 0.0 0.0 0.0 0.0 0.4 0.2 4 C s 0.8 0.1 0.1 0.2 0.1 3.7 4 C pz 0.8 0.1 0.3 1.2 0.3 0.0 4 C px 0.2 0.1 0.1 0.8 2.2 2.1 4 C py 0.1 0.2 0.7 1.1 1.0 0.4 4 C dyz 0.0 0.0 0.1 0.1 0.0 0.1 4 C dx2y2 0.0 0.0 0.1 0.0 0.6 0.4 5 S s 0.1 1.5 0.5 3.3 0.0 3.8 5 S pz 0.0 0.9 0.0 0.4 0.0 0.0 5 S px 0.1 2.8 0.0 0.6 0.0 1.1 5 S py 0.5 0.7 0.4 1.2 0.1 2.2 5 S dz2 0.0 0.7 0.0 0.4 0.1 0.5 5 S dxz 0.4 5.0 0.2 1.6 0.2 0.2 5 S dyz 0.0 2.3 0.2 0.0 0.7 3.1 5 S dx2y2 0.4 0.8 1.3 0.6 1.0 1.0 5 S dxy 0.0 1.1 0.1 0.0 0.2 0.0 6 O s 0.0 0.0 0.0 0.4 0.0 0.4 6 O pz 0.0 0.1 0.0 0.0 0.1 0.3 6 O px 0.3 0.2 0.3 0.4 0.0 0.2 6 O py 0.1 0.0 0.0 0.1 0.1 0.5 7 O s 0.2 0.0 0.0 0.3 0.0 0.4 7 O pz 0.3 0.2 0.0 0.0 0.0 0.1 7 O px 0.1 0.2 0.1 0.3 0.0 0.0 7 O py 0.0 0.0 0.0 0.6 0.5 0.9 8 N s 0.1 0.0 0.3 0.2 0.0 0.5 8 N pz 0.3 0.3 0.5 0.1 0.0 0.1 8 N px 1.1 0.2 0.9 0.0 0.5 0.5 8 N py 0.2 0.2 0.1 0.3 0.1 0.0 8 N dz2 0.0 0.3 0.0 0.1 0.0 0.0 8 N dyz 0.1 0.2 0.1 0.0 0.0 0.0 8 N dx2y2 0.0 0.5 0.0 0.0 0.0 0.1 9 C s 0.7 0.6 0.8 0.3 0.0 0.1 9 C pz 0.1 11.3 1.2 0.5 0.0 0.1 9 C px 0.2 0.2 0.3 0.5 0.0 0.5 9 C py 1.0 3.6 2.6 1.8 0.1 0.1 9 C dz2 0.0 2.2 0.0 0.0 0.0 0.0 9 C dxz 0.0 0.0 0.1 0.2 0.0 0.2 9 C dyz 0.1 0.7 0.0 0.0 0.0 0.0 9 C dx2y2 0.0 0.0 0.1 0.1 0.0 0.4 9 C dxy 0.0 1.4 0.2 0.5 0.0 0.2 10 C s 0.7 0.9 0.1 0.2 0.1 0.3 10 C pz 0.2 6.2 0.2 0.3 0.1 0.1 10 C px 1.4 0.0 1.5 0.1 0.3 0.1 10 C py 0.5 2.8 0.2 1.3 0.1 0.1 10 C dz2 0.0 2.9 0.0 0.1 0.0 0.0 10 C dxz 0.0 0.1 0.1 0.0 0.0 0.0 10 C dyz 0.0 0.3 0.4 0.2 0.0 0.2 10 C dx2y2 0.0 0.3 0.0 0.1 0.0 0.0 10 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 11 C s 0.2 0.0 0.6 0.2 0.2 0.0 11 C pz 3.9 0.0 1.0 2.2 0.1 0.0 11 C px 1.4 0.4 0.4 0.8 11.6 10.7 11 C py 0.4 0.0 2.9 0.3 0.8 0.1 11 C dxy 0.1 0.0 0.1 0.1 0.1 0.0 12 C s 0.0 0.0 0.7 0.0 0.1 0.0 12 C pz 0.4 0.0 1.4 2.7 0.6 0.5 12 C px 22.5 0.3 3.8 0.2 0.6 3.3 12 C py 0.3 0.0 4.0 1.9 1.0 0.1 12 C dxy 0.2 0.0 0.0 0.2 0.3 0.1 13 C s 0.4 0.0 0.6 3.1 1.4 0.0 13 C pz 0.4 0.0 0.9 3.6 0.1 0.0 13 C px 19.6 0.0 0.6 6.2 8.8 0.9 13 C py 0.9 0.0 1.0 1.2 0.7 0.1 13 C dz2 0.0 0.0 0.1 0.3 0.1 0.0 13 C dx2y2 0.1 0.0 0.4 0.0 0.1 0.0 13 C dxy 0.2 0.0 0.0 0.1 0.2 0.0 14 C s 0.1 0.0 0.1 0.0 0.0 0.2 14 C pz 0.0 0.0 16.8 9.2 2.9 0.1 14 C px 0.1 0.0 2.7 1.2 0.4 0.0 14 C py 0.9 0.0 6.7 2.1 0.8 0.2 14 C dxy 0.0 0.0 0.3 0.2 0.0 0.0 15 O pz 0.1 0.0 0.1 0.1 0.1 0.0 15 O px 0.0 0.0 0.2 0.0 0.1 0.1 15 O py 0.2 0.0 0.1 0.0 0.0 0.0 16 O s 0.9 0.0 0.0 0.1 0.6 0.0 16 O px 1.0 0.0 0.1 0.1 0.5 0.0 16 O py 0.1 0.0 0.3 0.1 0.0 0.0 16 O dxy 0.1 0.0 0.0 0.0 0.1 0.0 17 O s 0.1 0.0 0.4 0.1 0.1 0.0 17 O pz 0.0 0.0 0.5 0.5 0.3 0.1 17 O px 0.0 0.0 0.3 0.2 0.2 0.2 17 O py 0.2 0.0 0.3 0.0 0.4 0.1 18 O s 0.2 0.0 0.3 0.8 0.0 0.0 18 O pz 0.2 0.0 0.1 1.2 0.1 0.1 18 O px 0.1 0.0 0.0 0.5 0.0 0.0 18 O py 0.5 0.0 0.2 0.1 0.2 0.0 18 O dx2y2 0.2 0.0 0.0 0.1 0.0 0.0 19 C s 0.2 0.0 0.2 1.0 1.1 0.3 19 C pz 0.4 0.0 0.2 1.1 0.5 0.1 19 C px 0.0 0.0 0.5 0.3 0.3 0.1 19 C py 0.9 0.0 1.1 0.2 1.4 0.5 19 C dz2 0.0 0.0 0.3 0.1 0.0 0.0 19 C dyz 0.1 0.0 0.2 0.1 0.4 0.3 19 C dx2y2 0.1 0.0 0.1 0.0 0.3 0.1 19 C dxy 0.1 0.0 0.2 0.1 0.2 0.3 20 C s 0.0 0.0 0.4 0.9 0.7 0.5 20 C pz 0.2 0.0 0.0 0.1 0.1 0.2 20 C px 0.3 0.0 0.4 0.4 0.4 0.0 20 C py 1.3 0.0 1.1 0.5 0.3 0.6 20 C dz2 0.0 0.0 0.2 0.1 0.2 0.0 20 C dxz 0.2 0.0 0.1 0.1 0.0 0.0 20 C dx2y2 0.1 0.0 0.1 0.1 0.4 0.0 20 C dxy 0.9 0.0 0.0 0.0 0.2 0.0 21 H s 0.9 0.1 0.8 1.2 0.7 2.5 21 H px 0.0 0.0 0.0 0.1 0.2 0.1 21 H py 0.0 0.0 0.0 0.0 0.2 0.6 22 H s 2.0 0.0 0.0 2.4 1.8 1.4 22 H pz 0.0 0.0 0.1 0.2 0.0 0.1 22 H py 0.1 0.0 0.0 0.0 0.7 0.3 23 H s 0.3 0.1 0.8 0.2 0.9 1.2 23 H pz 0.0 0.0 0.2 0.0 0.0 0.0 23 H px 0.3 0.0 0.0 0.0 0.5 0.1 23 H py 0.0 0.0 0.4 0.0 0.0 0.0 24 H s 1.1 0.0 0.1 0.3 0.0 0.1 24 H pz 0.2 0.0 0.0 0.0 0.2 0.0 24 H px 0.0 0.0 0.0 0.0 0.0 0.1 24 H py 0.0 0.0 0.0 0.6 0.0 0.2 25 H s 3.6 0.2 0.0 0.1 1.1 0.1 25 H pz 0.0 0.0 0.0 0.0 0.1 0.0 25 H px 0.1 0.0 0.0 0.0 0.1 0.1 25 H py 0.0 0.0 0.0 0.0 0.5 0.2 26 H s 0.2 0.0 0.4 0.1 0.2 1.8 26 H pz 0.2 0.0 0.1 0.0 0.0 0.6 26 H px 0.2 0.0 0.1 0.0 0.3 0.0 26 H py 0.0 0.0 0.2 0.1 0.0 0.0 27 H s 0.1 0.0 0.0 0.6 2.9 6.9 27 H pz 0.0 0.0 0.0 0.1 0.0 0.2 27 H px 0.0 0.0 0.0 0.0 0.2 0.0 27 H py 0.0 0.0 0.1 0.0 0.6 1.1 28 H s 0.1 0.2 0.0 0.0 0.1 0.2 28 H pz 0.1 0.0 0.1 0.0 0.0 0.1 28 H px 0.0 0.0 0.1 0.0 0.3 0.0 28 H py 0.0 0.0 0.0 0.0 0.1 0.3 29 H s 0.0 7.3 0.1 0.1 0.0 0.1 29 H pz 0.1 0.1 0.0 0.0 0.0 0.1 29 H px 0.0 0.2 0.2 0.4 0.0 0.2 29 H py 0.0 0.1 0.1 0.1 0.0 0.1 30 H s 0.1 0.3 0.1 0.2 0.4 3.1 30 H pz 0.0 0.5 0.0 0.0 0.0 0.1 30 H px 0.0 0.0 0.2 0.1 0.0 0.0 30 H py 0.0 1.8 0.1 0.1 0.0 0.0 31 H s 0.3 8.0 1.4 1.9 0.1 0.5 31 H pz 0.0 0.9 0.1 0.1 0.0 0.1 31 H px 0.1 0.5 0.0 0.0 0.0 0.1 32 H s 0.3 0.4 0.4 0.1 0.1 0.1 32 H pz 0.0 0.7 0.1 0.1 0.0 0.0 32 H px 0.0 0.1 0.1 0.3 0.0 0.0 32 H py 0.0 0.9 0.1 0.0 0.0 0.0 33 H s 0.3 3.5 0.0 0.0 0.0 0.5 33 H pz 0.0 1.6 0.3 0.3 0.0 0.1 33 H py 0.1 0.0 0.1 0.1 0.0 0.1 34 H s 0.0 11.0 0.0 0.0 0.1 0.7 34 H px 0.0 0.0 0.1 0.1 0.0 0.0 34 H py 0.0 0.1 0.2 0.2 0.0 0.2 35 H s 0.1 0.0 2.7 0.7 1.3 0.2 35 H pz 0.0 0.0 0.1 0.0 0.3 0.1 35 H px 0.0 0.0 0.1 0.0 0.1 0.0 35 H py 0.1 0.0 0.3 0.0 0.5 0.1 36 H s 1.2 0.3 0.1 0.7 8.0 6.3 36 H pz 0.0 0.0 0.2 0.0 0.3 0.1 36 H px 0.0 0.0 0.3 0.2 0.0 0.1 36 H py 0.0 0.0 0.0 0.0 0.3 0.3 37 H s 0.1 0.0 0.2 0.4 1.2 0.2 37 H pz 0.0 0.0 0.1 0.0 0.1 0.0 37 H px 0.0 0.0 0.1 0.1 0.0 0.0 37 H py 0.2 0.0 0.1 0.1 0.8 0.1 38 H s 0.1 0.0 0.3 0.0 0.3 0.2 38 H px 0.3 0.0 0.1 0.1 0.3 0.0 38 H py 0.1 0.0 0.3 0.0 0.2 0.2 39 H s 2.7 0.0 1.4 0.4 0.2 0.3 39 H px 0.0 0.0 0.3 0.2 0.3 0.1 40 H s 1.4 0.0 1.5 0.5 6.3 0.6 40 H pz 0.1 0.0 0.1 0.1 0.0 0.0 40 H px 0.0 0.0 0.1 0.0 0.3 0.1 40 H py 0.4 0.0 0.1 0.0 0.0 0.0 156 157 158 159 160 161 0.56272 0.57267 0.57829 0.58133 0.58632 0.59245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 3.1 0.2 1.4 0.5 2.4 0 C pz 9.3 7.9 0.5 0.7 0.0 0.3 0 C px 1.1 4.3 0.6 0.1 3.1 0.8 0 C py 0.9 3.9 2.4 0.3 0.1 0.3 0 C dz2 0.0 0.0 0.0 0.1 0.0 0.1 0 C dx2y2 0.1 0.3 0.0 0.0 0.0 0.0 0 C dxy 0.1 0.2 0.1 0.0 0.0 0.0 1 C s 1.6 1.0 1.5 0.1 0.0 1.3 1 C pz 4.2 0.1 2.3 1.0 0.9 1.0 1 C px 1.9 0.2 1.2 0.3 0.4 0.1 1 C py 0.7 0.4 0.1 0.0 0.5 0.4 1 C dz2 0.2 0.2 0.1 0.0 0.1 0.0 1 C dxz 0.1 0.0 0.0 0.0 0.3 0.0 1 C dx2y2 0.0 0.0 0.3 0.0 0.1 0.0 1 C dxy 0.1 0.2 0.2 0.0 0.0 0.0 2 N s 0.6 1.6 0.6 0.0 0.8 0.1 2 N pz 0.2 0.8 0.0 0.3 0.1 0.3 2 N px 0.9 0.6 0.5 0.1 0.2 0.7 2 N py 0.1 0.2 0.2 0.2 0.1 0.0 2 N dz2 0.5 0.0 0.0 0.1 0.1 0.1 2 N dxz 0.2 0.0 0.0 0.1 0.0 0.0 2 N dyz 0.1 0.0 0.0 0.0 0.0 0.0 2 N dxy 0.0 0.2 0.0 0.0 0.0 0.0 3 C s 0.5 2.3 0.2 0.5 0.1 0.2 3 C pz 2.9 0.4 0.9 0.2 1.3 0.0 3 C px 1.0 1.9 0.1 0.1 1.2 0.8 3 C py 0.1 0.9 1.7 0.8 0.2 0.7 3 C dz2 0.5 0.1 0.0 0.0 0.0 0.4 3 C dyz 0.0 0.0 0.0 0.2 0.0 0.2 3 C dx2y2 0.0 0.1 0.1 0.0 0.0 0.0 3 C dxy 0.1 0.0 0.3 0.4 0.0 0.2 4 C s 0.1 0.3 2.1 0.4 0.8 0.7 4 C pz 0.6 1.3 0.5 0.4 1.0 0.2 4 C px 0.4 0.4 0.1 0.0 0.0 0.0 4 C py 0.5 6.0 0.1 0.3 3.3 2.0 4 C dz2 0.0 0.5 0.0 0.0 0.0 0.0 4 C dxz 0.3 0.3 0.1 0.1 0.1 0.0 4 C dyz 0.1 0.1 0.1 0.1 0.1 0.2 4 C dx2y2 0.0 0.9 0.2 0.1 0.2 0.1 4 C dxy 0.0 0.0 0.1 0.0 0.1 0.0 5 S s 1.3 0.6 3.3 0.5 0.1 0.1 5 S pz 0.0 0.1 2.0 0.1 0.7 1.9 5 S px 0.5 0.2 0.0 0.0 1.9 0.9 5 S py 0.9 0.4 2.8 0.0 0.1 0.3 5 S dz2 1.1 0.0 1.6 0.4 1.4 0.1 5 S dxz 0.5 0.4 0.0 0.3 4.3 1.8 5 S dyz 2.4 0.0 2.6 0.2 1.1 0.0 5 S dx2y2 0.6 1.4 3.3 0.0 0.0 0.3 5 S dxy 0.2 0.4 0.9 0.1 0.3 0.2 6 O s 0.0 0.0 0.8 0.1 0.0 0.1 6 O pz 0.4 0.0 1.0 0.0 0.0 0.1 6 O px 0.3 0.1 0.0 0.0 0.0 0.0 6 O py 0.2 0.0 0.7 0.0 0.1 0.0 7 O s 0.1 0.1 1.0 0.5 0.0 0.2 7 O pz 0.0 0.0 0.2 0.2 0.1 0.2 7 O px 0.3 0.0 0.1 0.1 0.3 0.0 7 O py 1.0 0.0 2.8 0.0 0.1 0.1 8 N s 0.1 0.5 0.1 0.0 0.2 0.0 8 N pz 0.1 0.0 0.0 0.2 0.1 0.3 8 N px 2.7 0.1 0.3 0.2 0.0 0.1 8 N py 1.2 0.0 0.2 0.8 0.9 0.1 8 N dz2 0.0 0.0 0.0 0.0 0.1 0.0 9 C s 0.1 0.1 0.1 0.1 0.0 0.1 9 C pz 0.0 0.1 0.5 0.3 0.0 0.3 9 C px 0.3 0.1 0.0 0.1 0.9 0.1 9 C py 0.3 0.1 0.0 0.1 0.2 0.2 9 C dxz 0.1 0.0 0.0 0.0 0.1 0.0 9 C dxy 0.2 0.0 0.0 0.0 0.2 0.1 10 C s 1.2 0.2 0.1 0.4 0.9 0.2 10 C pz 1.1 0.0 0.2 0.3 0.7 0.2 10 C px 0.4 0.1 0.1 0.0 0.4 0.2 10 C py 1.7 0.1 0.9 0.2 1.3 0.0 10 C dyz 0.0 0.0 0.2 0.0 0.0 0.0 10 C dx2y2 0.2 0.0 0.2 0.0 0.3 0.0 11 C s 4.3 0.7 0.2 2.9 0.4 0.1 11 C pz 0.1 1.5 0.2 4.8 1.4 0.0 11 C px 0.6 0.1 0.5 0.5 1.3 3.3 11 C py 3.0 0.1 1.2 8.5 0.1 0.1 11 C dz2 0.0 0.0 0.1 0.1 0.0 0.1 11 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.1 11 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 12 C s 0.7 0.4 0.4 4.4 0.4 0.0 12 C pz 0.8 0.2 0.0 0.8 1.1 6.5 12 C px 2.4 0.4 0.7 0.6 1.4 2.6 12 C py 3.4 0.2 0.9 9.7 0.2 0.1 12 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 13 C s 1.1 0.3 0.5 0.6 0.4 0.0 13 C pz 2.4 3.8 0.1 0.9 2.6 1.5 13 C px 0.6 0.1 0.1 0.7 0.4 3.5 13 C py 1.5 0.1 2.7 17.2 0.1 0.1 13 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 13 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 14 C s 0.1 0.0 0.5 0.5 0.1 0.4 14 C pz 0.0 3.1 0.1 5.1 1.0 1.1 14 C px 0.2 0.3 0.4 0.1 1.7 7.4 14 C py 1.0 0.5 0.3 3.8 0.3 0.1 14 C dz2 0.1 0.0 0.1 0.1 0.1 0.2 14 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 15 O s 0.0 0.1 0.0 0.0 0.1 0.2 15 O pz 0.1 0.2 0.0 0.0 0.2 0.1 15 O px 0.0 0.1 0.0 0.0 0.0 0.1 15 O py 0.2 0.2 0.1 0.3 0.0 0.2 16 O s 0.1 0.1 0.0 0.2 0.0 0.0 16 O pz 0.2 0.2 0.0 0.0 0.2 0.2 16 O px 0.1 0.0 0.0 0.1 0.0 0.2 16 O py 0.1 0.0 0.2 0.8 0.1 0.0 17 O s 0.0 0.1 0.2 0.0 0.1 0.4 17 O pz 0.0 0.2 0.0 0.8 0.0 0.0 17 O px 0.0 0.0 0.0 0.0 0.1 0.1 17 O py 0.0 0.1 0.1 0.1 0.1 0.1 18 O s 0.0 0.2 0.0 0.1 0.2 0.2 18 O pz 0.0 0.1 0.0 0.1 0.0 0.3 18 O px 0.1 0.3 0.0 0.1 0.3 0.2 18 O py 0.0 0.0 0.2 1.2 0.0 0.0 19 C s 0.0 0.0 1.6 0.1 1.5 0.4 19 C pz 0.0 0.0 0.4 0.3 0.1 6.1 19 C px 0.0 0.1 1.1 0.2 3.5 3.0 19 C py 0.1 0.0 3.9 0.9 0.6 0.2 19 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 19 C dyz 0.0 0.0 0.1 0.1 0.0 0.0 19 C dx2y2 0.0 0.0 0.1 0.0 0.1 0.2 19 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 20 C s 0.1 0.7 0.2 0.3 0.6 0.3 20 C pz 0.0 0.5 0.2 0.7 0.7 0.9 20 C px 0.3 0.4 0.0 0.2 0.3 0.2 20 C py 0.0 0.1 0.0 0.1 0.5 0.0 20 C dz2 0.1 0.3 0.0 0.0 0.2 0.0 20 C dxz 0.0 0.1 0.0 0.0 0.1 0.1 20 C dx2y2 0.2 0.2 0.0 0.0 0.2 0.0 20 C dxy 0.1 0.0 0.0 0.2 0.0 0.0 21 H s 0.2 0.3 0.9 0.0 0.0 1.4 21 H pz 0.2 0.1 0.1 0.0 0.0 0.0 21 H px 0.1 0.1 1.1 0.1 0.1 0.0 22 H s 9.4 2.3 0.1 1.2 1.4 1.0 22 H pz 1.0 0.0 0.0 0.1 0.1 0.2 22 H py 0.2 1.3 0.0 0.0 0.1 0.0 23 H s 0.5 1.5 0.1 0.4 0.5 2.9 23 H px 0.1 0.3 0.0 0.0 0.0 0.2 23 H py 0.1 0.2 0.0 0.0 0.0 0.3 24 H s 0.7 1.6 0.0 0.9 0.4 0.0 24 H pz 0.1 0.2 0.0 0.0 0.0 0.2 24 H px 0.0 0.2 0.3 0.1 0.1 0.0 24 H py 0.9 0.5 0.0 0.4 0.0 0.0 25 H s 0.3 4.4 1.5 0.7 0.1 2.0 25 H pz 0.3 0.0 0.1 0.0 0.1 0.0 25 H px 0.1 0.4 0.0 0.0 0.0 0.4 25 H py 0.1 0.0 0.5 0.4 0.0 0.2 26 H s 0.0 5.1 0.7 0.2 0.6 1.8 26 H pz 0.0 0.2 0.5 0.0 0.0 0.2 26 H px 0.5 0.2 0.0 0.1 0.0 0.0 26 H py 0.0 1.0 0.0 0.0 0.0 0.5 27 H s 0.0 0.2 9.0 1.8 0.2 0.4 27 H pz 0.0 1.4 0.2 0.0 0.1 0.0 27 H py 0.0 0.6 1.1 0.2 0.0 0.4 28 H s 1.4 0.2 5.3 0.3 5.4 0.4 28 H pz 0.5 0.1 0.1 0.0 0.2 0.2 28 H px 0.1 0.9 0.2 0.1 0.7 0.0 28 H py 0.0 0.0 0.5 0.0 0.1 0.0 29 H s 0.2 0.2 0.1 0.0 0.0 0.1 29 H px 0.2 0.0 0.0 0.0 0.1 0.0 29 H py 0.1 0.0 0.0 0.1 0.0 0.0 30 H s 0.3 0.1 0.4 0.0 1.2 0.1 31 H s 1.2 0.1 0.7 1.2 1.3 0.0 31 H py 0.0 0.0 0.1 0.1 0.0 0.0 32 H s 1.5 0.1 0.5 0.8 3.9 0.1 32 H pz 0.0 0.1 0.0 0.1 0.1 0.0 32 H px 0.3 0.0 0.0 0.1 0.4 0.1 33 H s 0.1 0.0 1.2 0.1 0.1 0.0 33 H py 0.0 0.0 0.3 0.1 0.0 0.0 34 H s 0.1 1.0 0.9 0.8 0.2 0.1 34 H pz 0.0 0.1 0.0 0.1 0.0 0.0 35 H s 0.0 0.0 1.6 0.7 2.6 9.6 35 H pz 0.0 0.0 0.2 0.1 0.5 1.4 35 H px 0.0 0.0 0.1 0.0 0.1 0.1 35 H py 0.0 0.0 0.0 0.0 0.0 0.2 36 H s 0.6 0.2 0.2 1.3 8.4 2.9 36 H px 0.0 0.0 0.0 0.0 0.3 0.0 36 H py 0.0 0.0 0.0 0.1 0.8 0.5 37 H s 0.0 0.0 6.8 0.4 1.5 1.8 37 H pz 0.0 0.0 0.3 0.0 0.0 0.0 37 H py 0.0 0.0 0.6 0.0 0.2 0.2 38 H s 0.1 1.4 0.2 0.9 1.1 1.5 38 H pz 0.1 0.1 0.0 0.1 0.2 0.2 38 H px 0.1 0.1 0.0 0.2 0.1 0.0 38 H py 0.0 0.2 0.0 0.1 0.1 0.1 39 H s 0.0 2.1 0.2 0.0 2.8 0.8 39 H pz 0.0 0.0 0.0 0.1 0.0 0.0 39 H px 0.2 0.6 0.0 0.0 0.6 0.2 39 H py 0.0 0.1 0.0 0.2 0.1 0.0 40 H s 2.5 6.4 0.0 0.9 5.3 1.4 40 H px 0.1 0.6 0.0 0.1 0.5 0.2 40 H py 0.0 0.0 0.0 0.2 0.0 0.0 162 163 164 165 166 167 0.59989 0.60014 0.60518 0.60582 0.61143 0.61484 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.7 0.0 0.3 0.0 1.5 3.2 0 C pz 2.5 2.9 0.0 0.5 0.1 3.1 0 C px 0.6 0.3 0.4 0.1 0.1 1.5 0 C py 0.7 0.0 2.6 0.2 0.0 1.3 0 C dz2 0.0 0.1 0.0 0.0 0.1 0.2 0 C dxz 0.1 0.1 0.0 0.0 0.0 0.0 1 C s 2.1 0.0 6.0 0.1 0.0 0.2 1 C pz 0.2 1.2 0.1 0.4 0.3 0.1 1 C px 0.8 0.2 0.7 0.5 0.8 1.6 1 C py 0.1 6.4 8.3 0.0 0.1 0.3 1 C dz2 0.0 0.2 0.0 0.0 0.2 0.0 1 C dxz 0.0 0.3 0.0 0.0 0.0 0.0 1 C dx2y2 0.0 0.3 0.2 0.0 0.0 0.2 1 C dxy 0.0 0.0 0.2 0.0 0.0 0.2 2 N s 0.0 0.0 0.0 0.1 0.3 0.6 2 N pz 0.2 0.1 0.1 0.1 0.0 0.3 2 N px 4.8 0.1 0.1 0.1 0.3 0.6 2 N py 0.4 0.1 0.1 0.1 0.1 0.2 2 N dz2 0.0 0.0 0.0 0.0 0.0 0.2 2 N dxz 0.1 0.0 0.0 0.0 0.0 0.4 2 N dyz 0.1 0.0 0.0 0.0 0.0 0.0 3 C s 0.2 0.2 0.2 0.3 0.4 0.8 3 C pz 0.4 0.0 0.3 0.0 0.1 0.1 3 C px 1.3 2.6 0.0 1.7 0.2 1.5 3 C py 0.3 0.7 0.1 0.3 1.5 1.5 3 C dz2 0.0 0.1 0.1 0.1 0.0 0.0 3 C dyz 0.0 0.1 0.0 0.1 0.0 0.3 3 C dx2y2 1.0 0.1 0.0 0.0 0.2 0.3 3 C dxy 0.0 0.0 0.0 0.2 0.0 0.6 4 C s 0.2 0.5 0.5 1.1 2.0 2.8 4 C pz 0.5 1.5 0.0 0.2 0.0 2.6 4 C px 4.4 0.3 0.6 1.4 2.0 3.1 4 C py 3.0 0.6 0.2 0.5 0.1 2.9 4 C dz2 0.1 0.1 0.0 0.0 0.0 0.1 4 C dxz 0.3 0.2 0.2 0.0 0.0 0.1 4 C dyz 0.0 0.1 0.3 0.4 0.0 1.4 4 C dx2y2 0.2 0.0 0.1 0.1 0.0 0.2 4 C dxy 0.4 0.1 0.0 0.0 0.1 0.1 5 S s 0.9 0.6 0.0 0.0 2.4 0.5 5 S pz 1.6 0.0 0.2 0.3 0.0 0.3 5 S px 0.3 0.0 0.0 0.0 2.4 0.6 5 S py 0.3 0.1 0.0 0.0 0.0 0.1 5 S dz2 2.0 1.7 0.9 1.5 0.6 0.1 5 S dxz 0.0 3.8 0.0 0.9 0.2 0.0 5 S dyz 0.3 0.6 0.6 0.3 0.6 0.1 5 S dx2y2 1.0 0.5 1.0 0.2 0.2 0.4 5 S dxy 0.7 1.6 1.1 0.5 0.1 0.3 6 O s 0.4 0.1 0.0 0.1 0.2 0.3 6 O pz 0.3 0.1 0.1 0.2 0.0 0.1 6 O px 0.4 0.5 0.3 0.1 0.0 0.2 6 O py 0.5 0.0 0.1 0.1 0.0 0.0 7 O s 0.5 0.4 0.3 0.0 0.0 0.1 7 O pz 0.1 0.4 0.3 0.0 0.3 0.2 7 O px 0.0 0.2 0.0 0.0 0.3 0.3 7 O py 0.1 0.0 0.1 0.0 0.1 0.3 8 N s 0.2 0.0 0.1 0.0 0.6 0.1 8 N pz 1.6 1.1 0.1 0.6 0.4 0.1 8 N px 0.1 0.1 0.0 0.0 0.4 0.1 8 N py 0.4 1.3 0.1 0.6 0.0 0.0 8 N dxy 0.1 0.0 0.0 0.0 0.1 0.0 9 C s 0.3 1.3 5.5 0.2 0.1 1.0 9 C pz 1.0 1.2 0.4 0.4 0.0 1.3 9 C px 0.4 0.9 0.0 0.3 2.5 0.5 9 C py 0.1 1.6 6.5 0.0 0.1 0.9 9 C dz2 0.2 0.2 0.1 0.1 0.0 0.0 9 C dxz 0.0 0.0 0.1 0.0 0.1 0.0 9 C dx2y2 0.1 0.0 0.0 0.2 0.4 0.1 10 C s 0.4 0.2 1.8 0.1 2.1 0.7 10 C pz 0.1 1.2 0.1 0.9 7.4 2.0 10 C px 0.1 0.0 4.2 0.1 1.2 0.1 10 C py 0.9 0.2 0.6 0.3 0.5 0.0 10 C dz2 0.2 0.0 0.0 0.0 0.5 0.3 10 C dxz 0.2 0.1 0.1 0.1 0.0 0.0 10 C dx2y2 0.0 0.0 0.5 0.1 0.0 0.0 11 C s 0.3 0.1 0.0 0.9 0.2 0.0 11 C pz 1.2 2.3 0.4 0.6 2.4 0.4 11 C px 0.4 0.2 0.0 0.1 0.6 0.3 11 C py 0.2 0.2 0.3 0.0 0.2 0.1 11 C dz2 0.0 0.0 0.0 0.2 0.0 0.0 12 C s 0.1 0.1 0.5 0.1 0.5 0.1 12 C pz 0.0 0.5 0.4 1.2 0.7 1.5 12 C px 0.3 2.2 0.8 1.4 0.0 0.3 12 C py 0.3 0.1 0.1 0.4 0.1 0.2 13 C s 0.5 0.1 0.5 0.2 0.4 0.2 13 C pz 0.1 2.1 0.3 0.9 0.4 0.0 13 C px 0.3 0.1 0.1 0.2 0.0 0.0 13 C py 1.1 2.9 1.8 0.6 0.3 0.3 14 C s 0.2 0.3 0.6 0.4 0.6 0.7 14 C pz 0.8 0.3 0.1 0.0 1.4 0.9 14 C px 0.0 1.5 0.5 3.1 0.1 0.0 14 C py 0.6 0.8 1.5 4.9 1.2 0.1 14 C dz2 0.0 0.0 0.0 0.6 0.1 0.1 14 C dxy 0.0 0.0 0.0 0.3 0.0 0.0 15 O s 0.0 0.0 0.0 0.2 0.0 0.0 15 O pz 0.0 0.0 0.0 0.1 0.0 0.2 15 O py 0.1 0.0 0.0 0.2 0.0 0.0 15 O dz2 0.0 0.0 0.0 0.1 0.0 0.0 16 O pz 0.0 0.1 0.1 0.1 0.0 0.0 16 O py 0.2 0.1 0.1 0.1 0.1 0.0 17 O s 0.1 0.0 0.1 0.6 0.3 0.0 17 O pz 0.0 0.0 0.0 0.0 0.3 0.2 17 O px 0.2 0.2 0.1 0.6 0.0 0.0 17 O py 0.2 0.0 0.0 1.7 0.1 0.0 18 O pz 0.0 0.1 0.0 0.2 0.1 0.0 18 O px 0.0 0.1 0.1 0.2 0.1 0.0 18 O py 0.0 0.2 0.2 0.0 0.0 0.0 19 C s 0.4 0.2 0.0 4.6 0.2 1.1 19 C pz 4.0 1.4 0.1 13.9 0.0 3.9 19 C px 0.3 1.3 0.1 1.0 0.0 0.5 19 C py 0.6 1.9 4.7 6.7 3.5 0.1 19 C dxz 0.1 0.0 0.1 0.4 0.0 0.0 19 C dyz 0.0 0.1 0.2 0.0 0.2 0.1 19 C dxy 0.0 0.1 0.1 0.3 0.0 0.0 20 C s 0.8 0.9 0.0 0.0 0.1 0.4 20 C pz 1.4 0.3 0.1 0.0 0.8 0.4 20 C px 0.5 0.3 1.1 1.0 3.1 0.1 20 C py 0.3 0.0 0.0 0.1 0.1 1.8 20 C dx2y2 0.0 0.1 0.1 0.0 0.1 0.0 21 H s 0.1 7.0 5.5 0.0 0.4 0.8 21 H px 0.2 0.0 0.4 0.0 0.0 0.0 21 H py 0.0 0.8 1.4 0.0 0.0 0.0 22 H s 4.0 0.3 0.1 0.0 0.9 5.9 22 H pz 0.1 0.1 0.1 0.0 0.0 0.2 22 H px 0.5 0.0 0.0 0.0 0.0 0.2 23 H s 2.7 0.1 0.6 1.1 0.2 5.5 23 H pz 0.0 0.0 0.0 0.0 0.1 0.3 23 H px 0.1 0.0 0.0 0.0 0.2 0.1 23 H py 0.2 0.0 0.1 0.1 0.0 0.0 24 H s 0.5 0.3 0.1 0.0 0.5 0.0 24 H pz 0.0 0.1 0.0 0.1 0.1 0.0 24 H py 0.0 0.2 0.2 0.0 0.2 0.1 25 H s 3.6 3.1 0.4 0.5 2.3 1.6 25 H px 0.3 0.5 0.1 0.3 0.2 0.0 25 H py 0.0 0.0 0.0 0.1 0.1 0.5 26 H s 1.1 0.7 0.3 0.9 0.4 1.6 26 H pz 0.0 0.0 0.0 0.1 0.1 0.1 26 H px 0.0 0.0 0.3 0.0 0.1 0.3 26 H py 0.1 0.1 0.3 0.2 0.0 0.4 27 H s 0.8 0.2 0.1 1.4 1.1 9.4 27 H pz 0.0 0.0 0.1 0.0 0.1 0.3 27 H py 0.1 0.0 0.1 0.0 0.0 0.2 28 H s 5.9 3.5 1.6 2.3 1.3 0.8 28 H pz 0.0 0.1 0.3 0.1 0.0 0.2 28 H px 0.9 0.2 0.0 0.1 0.3 0.2 28 H py 0.1 0.0 0.1 0.0 0.1 0.0 29 H s 0.4 0.2 0.4 0.1 0.7 1.1 29 H pz 0.0 0.0 0.3 0.0 0.3 0.1 30 H s 3.0 1.8 1.9 4.1 5.8 0.4 30 H pz 0.0 0.0 0.2 0.0 0.2 0.0 30 H px 0.2 0.1 0.2 0.3 0.5 0.0 31 H s 0.2 5.0 5.0 0.3 0.1 1.1 31 H px 0.0 0.2 0.2 0.1 0.1 0.0 31 H py 0.1 0.7 1.1 0.0 0.0 0.2 32 H s 1.6 2.0 5.3 1.4 2.0 0.1 32 H pz 0.4 0.3 0.1 0.2 0.2 0.0 32 H px 0.0 0.1 0.6 0.0 0.1 0.0 32 H py 0.0 0.0 0.0 0.0 0.2 0.0 33 H s 0.2 0.4 0.9 0.2 1.1 0.0 33 H py 0.0 0.1 0.0 0.0 0.2 0.0 34 H s 2.3 0.2 0.9 0.1 13.6 3.8 34 H pz 0.3 0.0 0.2 0.0 2.4 0.5 34 H px 0.1 0.0 0.0 0.1 0.0 0.0 35 H s 2.8 1.5 0.2 11.8 0.2 0.5 35 H pz 0.3 0.3 0.0 0.9 0.0 0.0 35 H px 0.1 0.0 0.0 0.4 0.0 0.0 35 H py 0.0 0.0 0.0 0.2 0.0 0.1 36 H s 0.4 3.6 3.2 3.9 0.8 0.5 36 H pz 0.1 0.0 0.1 0.2 0.0 0.0 36 H py 0.0 0.4 0.2 0.2 0.0 0.0 37 H s 0.0 0.4 1.6 0.0 2.7 1.7 37 H pz 0.0 0.0 0.0 0.0 0.0 0.1 37 H py 0.0 0.0 0.1 0.1 0.2 0.0 38 H s 1.4 0.2 0.2 0.1 0.5 0.0 38 H pz 0.0 0.2 0.0 0.0 0.0 0.0 38 H py 0.1 0.0 0.0 0.0 0.0 0.0 39 H s 3.5 0.4 0.2 0.5 2.6 1.7 39 H pz 0.1 0.0 0.0 0.0 0.1 0.1 39 H px 0.1 0.1 0.0 0.0 0.1 0.0 39 H py 0.3 0.0 0.0 0.0 0.1 0.3 40 H s 0.4 1.5 0.8 0.7 1.0 0.1 40 H px 0.1 0.2 0.1 0.1 0.1 0.0 168 169 170 171 172 173 0.61771 0.62016 0.62201 0.62674 0.63050 0.63362 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.4 0.6 0.4 0.6 0.0 0 C pz 0.3 0.2 0.5 1.5 0.4 0.5 0 C px 0.1 0.0 0.3 0.0 0.1 0.4 0 C py 0.5 0.8 0.1 0.1 0.1 1.5 1 C s 0.9 0.8 0.2 0.0 0.3 0.1 1 C pz 0.3 0.0 0.1 0.1 0.1 0.4 1 C px 0.0 0.1 0.1 0.8 0.4 0.2 1 C py 0.6 1.2 0.6 0.1 0.0 0.0 1 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 1 C dxz 0.0 0.0 0.0 0.0 0.0 0.3 1 C dyz 0.0 0.0 0.0 0.1 0.0 0.2 1 C dxy 0.0 0.0 0.0 0.0 0.1 0.1 2 N s 0.0 0.1 0.2 0.3 0.7 0.1 2 N pz 0.0 0.0 0.4 0.3 0.1 0.2 2 N px 0.4 1.2 2.2 0.2 0.1 0.7 2 N py 0.0 0.0 0.1 0.0 0.0 0.1 2 N dxz 0.0 0.0 0.2 0.2 0.0 0.1 3 C s 0.4 0.1 0.2 0.3 0.3 0.0 3 C pz 0.0 0.1 0.5 0.1 0.0 0.3 3 C px 0.4 0.1 0.5 0.5 1.3 3.1 3 C py 0.0 0.3 0.3 0.1 0.1 0.7 3 C dyz 0.0 0.0 0.1 0.1 0.0 0.0 3 C dx2y2 0.0 0.1 0.2 0.1 0.2 0.5 4 C s 0.9 0.1 0.3 0.0 0.7 0.6 4 C pz 0.4 0.5 0.0 0.1 0.3 0.3 4 C px 0.9 0.2 3.2 0.7 0.1 0.9 4 C py 0.2 0.0 0.1 1.1 0.5 1.1 4 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 4 C dxz 0.0 0.0 0.1 0.3 0.0 0.1 4 C dyz 0.0 0.0 0.0 0.1 0.0 0.1 5 S s 0.0 1.1 0.1 1.0 0.3 1.3 5 S pz 0.2 1.3 0.1 0.6 0.6 4.5 5 S px 0.7 0.8 0.1 0.0 0.2 0.7 5 S py 0.6 1.5 1.6 0.1 1.4 0.2 5 S dz2 0.6 0.6 0.1 0.0 1.3 0.0 5 S dxz 0.5 0.0 0.4 1.2 2.7 2.6 5 S dyz 0.3 1.5 0.6 0.0 1.4 0.3 5 S dx2y2 0.0 0.2 0.1 0.2 0.8 0.1 5 S dxy 0.0 0.1 1.1 0.0 0.3 0.8 6 O s 0.0 0.3 0.0 0.3 0.0 0.5 6 O pz 0.0 0.1 0.1 0.0 0.1 0.3 6 O px 0.0 0.1 0.1 0.1 0.0 0.0 6 O py 0.0 0.1 0.2 0.0 0.0 0.1 7 O s 0.0 0.1 0.1 0.2 0.6 0.2 7 O pz 0.0 0.2 0.1 0.1 0.3 0.8 7 O px 0.0 0.1 0.0 0.0 0.0 0.2 7 O py 0.0 0.0 0.0 0.0 0.1 0.0 8 N s 0.0 0.0 0.0 0.5 0.1 0.3 8 N pz 0.0 0.0 0.4 0.2 0.0 0.1 8 N px 0.3 0.4 0.3 0.1 0.7 0.1 8 N py 0.2 0.4 0.0 0.3 0.0 0.3 9 C s 0.5 0.3 0.3 0.6 0.1 1.0 9 C pz 0.1 0.3 3.8 2.0 0.0 0.3 9 C px 0.5 0.9 4.8 3.4 0.3 1.0 9 C py 0.5 0.3 0.2 0.4 0.0 0.4 9 C dz2 0.0 0.0 0.2 0.2 0.0 0.1 9 C dx2y2 0.2 0.2 0.7 0.2 0.2 0.0 9 C dxy 0.0 0.0 0.1 0.0 0.0 0.0 10 C s 0.0 0.5 0.1 0.2 0.2 0.0 10 C pz 2.7 4.8 0.5 4.7 0.3 3.1 10 C px 0.7 0.3 0.0 0.9 3.3 1.4 10 C py 0.0 0.0 0.0 0.0 0.5 0.0 10 C dz2 0.0 0.1 0.3 0.3 0.0 0.0 10 C dxz 0.1 0.2 0.0 0.1 0.0 0.3 10 C dx2y2 0.1 0.1 0.0 0.0 0.1 0.0 11 C s 0.3 0.3 0.0 0.1 0.4 2.5 11 C pz 0.9 0.0 2.0 2.1 0.0 0.7 11 C px 0.7 0.1 0.0 0.0 0.1 1.0 11 C py 0.3 0.1 0.2 0.2 0.0 0.4 12 C s 1.2 0.0 0.0 0.1 0.1 0.5 12 C pz 0.2 1.1 2.5 0.7 0.1 0.8 12 C px 1.6 0.1 0.2 0.0 0.0 0.0 12 C py 0.1 0.1 0.1 0.3 0.2 0.7 12 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 13 C s 0.5 0.2 0.5 0.0 1.4 0.2 13 C pz 0.6 0.2 0.1 0.0 0.7 0.1 13 C px 0.5 0.0 0.7 0.0 0.1 0.4 13 C py 0.0 0.3 1.0 0.0 0.4 1.8 13 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 14 C s 0.4 0.5 0.0 1.0 0.2 2.3 14 C pz 0.0 0.4 0.4 0.1 0.0 0.1 14 C px 5.6 0.7 0.1 1.5 1.8 1.4 14 C py 0.8 1.6 0.1 0.3 0.2 5.2 14 C dz2 0.0 0.1 0.0 0.0 0.0 0.2 15 O s 0.0 0.1 0.0 0.1 0.0 0.3 15 O pz 0.1 0.2 0.0 0.0 0.0 0.0 15 O py 0.3 0.2 0.0 0.0 0.1 0.1 16 O s 0.0 0.0 0.0 0.0 0.3 0.0 16 O pz 0.0 0.1 0.0 0.1 0.0 0.0 16 O py 0.0 0.0 0.0 0.0 0.0 0.1 17 O s 0.2 0.2 0.2 0.3 0.1 0.0 17 O pz 0.1 0.0 0.2 0.0 0.1 0.0 17 O px 0.5 1.2 0.0 0.3 0.2 1.9 17 O py 0.0 0.1 0.0 0.0 0.0 0.4 18 O s 0.1 0.0 0.4 0.1 0.6 0.0 18 O pz 0.1 0.0 0.2 0.0 0.1 0.2 18 O px 0.2 0.0 0.0 0.0 0.1 0.0 18 O py 0.0 0.1 0.2 0.2 0.0 0.1 19 C s 6.5 6.7 0.6 3.8 5.7 3.4 19 C pz 3.7 0.4 0.0 0.4 4.9 0.3 19 C px 3.9 6.5 0.2 0.8 1.1 2.2 19 C py 0.8 14.1 1.7 0.3 0.8 0.8 19 C dxz 0.3 0.0 0.0 0.0 0.0 0.1 19 C dyz 0.0 0.0 0.0 0.0 0.3 0.0 19 C dx2y2 0.4 0.3 0.0 0.1 0.0 0.2 19 C dxy 0.0 0.1 0.0 0.0 0.0 0.0 20 C s 0.0 2.1 6.6 0.5 14.5 0.1 20 C pz 2.8 0.4 1.1 0.9 3.2 2.6 20 C px 15.9 0.3 0.3 0.9 11.1 6.1 20 C py 0.0 8.9 12.9 17.7 3.0 1.2 20 C dxz 0.2 0.0 0.0 0.0 0.1 0.0 20 C dyz 0.0 0.1 0.4 0.6 0.2 0.1 20 C dx2y2 0.3 0.0 0.0 0.1 0.2 0.1 20 C dxy 0.2 0.0 0.1 0.0 0.0 0.0 21 H s 0.1 0.2 0.1 0.6 0.0 0.1 21 H pz 0.0 0.0 0.0 0.1 0.0 0.2 21 H px 0.0 0.0 0.0 0.1 0.2 0.1 22 H s 0.0 0.3 5.3 4.1 0.5 0.7 22 H pz 0.0 0.0 0.1 0.1 0.0 0.0 22 H px 0.0 0.0 0.4 0.2 0.1 0.1 23 H s 0.0 0.0 0.5 0.9 0.0 0.9 23 H pz 0.0 0.0 0.0 0.1 0.0 0.0 23 H py 0.0 0.0 0.2 0.0 0.0 0.1 24 H s 0.3 0.0 0.6 0.2 0.1 0.1 25 H s 0.2 0.5 0.8 0.5 1.8 3.9 25 H px 0.0 0.1 0.1 0.0 0.2 0.4 26 H s 0.3 0.5 0.0 0.1 0.0 1.1 26 H px 0.1 0.0 0.0 0.1 0.1 0.0 26 H py 0.0 0.0 0.1 0.0 0.0 0.2 27 H s 0.0 0.2 0.0 1.0 0.1 0.1 27 H pz 0.0 0.0 0.0 0.0 0.0 0.2 27 H px 0.0 0.0 0.0 0.1 0.0 0.0 28 H s 0.1 0.1 1.5 2.6 0.2 1.2 28 H pz 0.0 0.0 0.0 0.1 0.1 0.0 28 H px 0.0 0.0 0.1 0.0 0.0 0.0 28 H py 0.0 0.0 0.0 0.0 0.0 0.2 29 H s 0.1 0.2 2.2 3.3 0.0 1.7 29 H pz 0.0 0.0 0.1 0.1 0.0 0.1 29 H py 0.0 0.0 0.1 0.2 0.0 0.1 30 H s 2.6 3.8 8.7 2.9 1.1 0.1 30 H px 0.2 0.3 0.6 0.3 0.0 0.0 31 H s 0.2 0.1 1.2 0.5 0.2 0.1 31 H py 0.0 0.0 0.2 0.1 0.0 0.0 32 H s 1.5 1.3 0.3 0.4 2.1 1.6 32 H pz 0.1 0.1 0.1 0.1 0.0 0.4 32 H px 0.1 0.0 0.0 0.0 0.1 0.0 32 H py 0.0 0.0 0.0 0.0 0.1 0.0 33 H s 0.4 0.2 0.1 0.1 0.4 0.0 33 H px 0.0 0.1 0.0 0.1 0.0 0.3 34 H s 1.1 2.2 2.5 4.6 1.0 1.1 34 H pz 0.2 0.4 0.2 0.5 0.1 0.1 35 H s 3.0 0.1 0.1 0.1 0.2 0.4 35 H px 0.5 0.3 0.0 0.1 0.1 0.2 35 H py 0.1 0.6 0.0 0.1 0.1 0.2 36 H s 0.9 3.0 0.3 0.4 0.1 0.6 36 H px 0.1 0.5 0.0 0.0 0.1 0.1 36 H py 0.0 0.2 0.0 0.0 0.0 0.0 37 H s 2.7 3.7 1.1 0.2 4.3 1.0 37 H pz 0.0 0.0 0.0 0.0 0.3 0.0 37 H py 0.2 0.7 0.1 0.1 0.1 0.2 38 H s 2.2 0.5 1.0 9.9 4.9 3.4 38 H pz 0.1 0.0 0.0 0.3 0.1 0.3 38 H px 0.2 0.0 0.0 0.0 0.3 0.1 38 H py 0.1 0.0 0.1 0.7 0.4 0.2 39 H s 7.3 4.3 7.1 2.1 1.0 1.0 39 H pz 0.2 0.1 0.2 0.0 0.0 0.1 39 H px 0.5 0.0 0.0 0.0 0.5 0.3 39 H py 0.2 0.6 1.0 0.3 0.0 0.0 40 H s 5.0 1.1 0.3 1.1 1.0 1.8 40 H pz 0.0 0.0 0.1 0.0 0.1 0.0 40 H px 0.5 0.2 0.1 0.1 0.5 0.2 40 H py 0.0 0.2 0.2 0.2 0.0 0.0 174 175 176 177 178 179 0.63855 0.64293 0.64624 0.65160 0.65399 0.65948 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.8 0.3 3.6 0.2 0.1 0.2 0 C pz 0.0 2.6 4.5 0.9 1.6 6.7 0 C px 0.0 1.5 1.7 0.1 0.0 0.1 0 C py 1.6 0.1 0.1 0.1 0.2 0.1 0 C dz2 0.0 0.0 0.2 0.0 0.0 0.1 1 C s 0.1 0.3 0.2 0.0 0.1 0.1 1 C pz 1.7 1.8 0.1 0.2 0.1 2.1 1 C px 0.6 0.0 0.0 0.5 0.1 0.0 1 C py 1.6 0.0 0.7 0.7 1.1 1.5 1 C dz2 0.2 0.0 0.0 0.0 0.0 0.1 1 C dxz 0.0 0.2 0.1 0.0 0.0 0.0 1 C dyz 0.0 0.0 0.0 0.0 0.0 0.3 1 C dx2y2 0.0 0.0 0.1 0.0 0.1 0.1 1 C dxy 0.3 0.0 0.0 0.0 0.0 0.0 2 N s 0.0 0.1 0.8 0.2 0.0 0.2 2 N pz 0.0 0.4 0.0 0.1 0.5 0.4 2 N px 0.1 0.0 2.1 0.3 0.4 1.0 2 N py 0.1 0.1 0.2 0.0 0.1 0.0 3 C s 0.2 9.0 0.9 2.0 2.7 0.3 3 C pz 0.1 0.1 2.0 0.4 0.2 0.3 3 C px 1.9 5.7 0.3 0.5 0.6 0.1 3 C py 0.7 1.5 0.0 1.6 0.8 0.0 3 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 3 C dyz 0.1 0.1 0.1 0.0 0.0 0.3 3 C dx2y2 0.2 0.0 1.0 0.0 0.0 0.1 3 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 4 C s 0.4 1.9 3.2 0.4 4.6 1.6 4 C pz 0.8 0.4 0.8 0.1 4.1 0.0 4 C px 0.5 1.4 3.3 0.9 6.6 0.0 4 C py 0.1 0.0 0.3 0.2 2.2 0.2 4 C dz2 0.0 0.1 0.2 0.0 0.2 0.0 4 C dxz 0.0 0.0 0.1 0.0 0.3 0.1 4 C dyz 0.1 0.0 0.3 0.3 0.0 0.2 5 S s 0.0 1.5 1.5 0.8 0.0 0.5 5 S pz 0.1 1.2 0.5 0.1 0.1 0.0 5 S px 0.4 0.7 0.1 1.4 0.0 0.3 5 S py 0.2 0.0 0.4 0.2 0.2 0.0 5 S dz2 1.8 0.0 0.2 0.2 0.1 0.8 5 S dxz 0.4 0.5 0.8 0.0 0.1 2.0 5 S dyz 0.3 0.6 0.3 0.1 0.0 1.2 5 S dx2y2 0.2 0.0 0.2 0.1 0.1 0.5 5 S dxy 0.5 0.4 0.0 0.1 0.6 0.1 6 O s 0.0 0.0 0.0 0.4 0.2 0.0 6 O pz 0.0 0.0 0.4 0.4 0.0 0.0 6 O px 0.4 0.1 0.5 0.0 0.0 0.0 6 O py 0.0 0.1 0.0 0.7 0.1 0.2 7 O s 0.2 0.0 0.1 0.1 0.0 0.2 7 O pz 0.1 0.8 0.1 0.0 0.1 0.0 7 O px 0.0 0.0 0.4 0.1 0.0 0.2 7 O py 0.0 0.0 0.1 0.4 0.0 0.0 8 N s 0.3 0.1 0.4 0.1 0.2 0.4 8 N pz 0.0 0.0 0.1 0.3 0.1 0.3 8 N px 0.4 0.1 0.1 0.1 0.0 0.0 8 N py 0.1 0.1 0.1 0.2 0.4 0.5 9 C s 1.4 0.7 2.3 1.0 0.1 1.7 9 C pz 1.9 1.9 0.6 2.7 0.1 10.9 9 C px 5.5 0.5 2.4 1.4 0.0 0.3 9 C py 0.2 0.3 0.1 1.5 0.0 0.3 9 C dz2 0.2 0.1 0.0 0.0 0.0 0.3 9 C dyz 0.1 0.1 0.0 0.3 0.0 0.1 10 C s 2.8 1.0 2.7 3.6 0.4 3.8 10 C pz 0.0 0.1 0.3 0.6 0.4 4.2 10 C px 11.3 0.1 2.1 0.3 0.7 0.4 10 C py 0.5 2.8 2.8 15.6 1.3 0.4 10 C dz2 0.0 0.2 0.2 0.6 0.0 0.1 10 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 10 C dyz 0.1 0.0 0.0 0.0 0.0 0.1 10 C dx2y2 0.1 0.1 0.1 0.7 0.2 0.1 10 C dxy 0.0 0.1 0.0 0.2 0.0 0.0 11 C s 0.1 1.5 0.5 0.2 0.3 0.0 11 C pz 1.6 4.0 0.4 1.3 1.1 0.3 11 C px 0.3 0.6 1.3 0.2 6.2 2.0 11 C py 0.1 0.2 0.1 0.0 0.2 0.0 11 C dxy 0.0 0.2 0.0 0.0 0.1 0.1 12 C s 0.6 0.0 0.0 0.0 1.0 0.0 12 C pz 4.5 4.5 0.3 2.0 2.9 0.4 12 C px 0.0 0.6 1.5 0.8 0.8 0.1 12 C py 0.1 0.3 0.3 0.2 0.1 0.0 12 C dxy 0.0 0.4 0.0 0.1 0.3 0.2 13 C s 0.9 0.0 1.1 0.2 0.2 0.0 13 C pz 2.7 0.0 0.5 0.4 0.1 0.9 13 C px 0.2 4.9 0.1 0.2 4.2 1.7 13 C py 0.1 1.6 0.0 0.1 1.0 0.3 13 C dxy 0.0 0.2 0.0 0.0 0.2 0.1 14 C s 0.0 0.8 1.4 0.3 0.0 0.7 14 C pz 0.1 0.0 3.2 0.2 0.0 0.0 14 C px 0.1 0.2 1.1 0.3 0.4 0.1 14 C py 0.8 2.3 0.7 0.9 0.0 0.4 14 C dz2 0.0 0.2 0.3 0.1 0.0 0.1 15 O s 0.0 0.2 0.2 0.0 0.2 0.1 15 O pz 0.0 0.2 0.2 0.1 0.0 0.0 15 O px 0.0 0.0 0.1 0.0 0.1 0.1 15 O py 0.0 0.0 0.0 0.0 0.2 0.0 16 O s 0.0 0.2 0.0 0.0 0.1 0.0 16 O pz 0.1 0.0 0.0 0.1 0.0 0.4 16 O px 0.0 0.6 0.0 0.0 0.6 0.0 16 O py 0.0 0.3 0.0 0.0 0.4 0.0 17 O s 0.0 0.7 0.2 0.5 0.0 0.0 17 O pz 0.0 0.1 0.0 0.0 0.1 0.0 17 O px 0.1 0.3 0.1 0.0 0.0 0.1 17 O py 0.1 0.6 0.1 0.4 0.0 0.1 18 O s 0.2 0.1 0.1 0.1 0.1 0.1 18 O pz 0.1 0.1 0.4 0.3 0.7 0.1 18 O px 0.2 0.1 0.0 0.1 0.2 0.0 18 O py 0.0 0.1 0.0 0.0 0.0 0.2 19 C s 0.1 2.0 5.5 4.0 0.3 0.3 19 C pz 1.0 1.9 2.0 2.2 1.0 1.6 19 C px 0.1 0.0 0.6 0.1 0.5 0.3 19 C py 0.9 0.6 0.6 0.2 0.1 0.1 19 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 20 C s 8.2 0.1 3.8 2.1 0.6 1.6 20 C pz 2.2 0.5 1.2 0.1 0.1 0.1 20 C px 3.7 3.2 0.2 0.1 5.1 1.3 20 C py 2.0 0.7 0.1 0.3 1.3 0.0 20 C dx2y2 0.3 0.1 0.2 0.0 0.1 0.0 21 H s 1.8 0.0 1.5 0.8 1.7 1.2 21 H pz 0.1 0.1 0.0 0.0 0.1 0.5 21 H px 0.1 0.0 0.1 0.0 0.0 0.0 21 H py 0.1 0.0 0.1 0.1 0.0 0.0 22 H s 0.0 2.1 1.6 0.0 0.1 1.5 22 H pz 0.0 0.3 0.2 0.0 0.2 0.0 22 H px 0.0 0.0 0.0 0.0 0.0 0.3 23 H s 0.4 1.0 3.4 0.2 0.1 0.2 23 H pz 0.0 0.0 0.1 0.0 0.0 0.0 23 H px 0.0 0.0 0.2 0.0 0.0 0.0 23 H py 0.0 0.1 0.0 0.1 0.0 0.0 24 H s 0.5 0.6 0.1 0.2 0.2 1.5 24 H pz 0.2 0.0 0.5 0.0 0.1 0.2 24 H py 0.1 0.1 0.1 0.0 0.0 0.0 25 H s 2.8 2.2 1.3 1.2 0.7 0.7 25 H pz 0.0 0.1 0.3 0.0 0.1 0.2 25 H px 0.3 0.6 0.0 0.1 0.0 0.0 26 H s 1.0 0.1 1.1 0.1 13.6 0.0 26 H pz 0.1 0.0 0.1 0.0 0.9 0.1 26 H px 0.0 0.0 0.1 0.0 0.6 0.3 26 H py 0.0 0.0 0.1 0.1 0.1 0.2 27 H s 0.1 1.0 2.3 0.8 1.4 1.5 27 H px 0.0 0.2 0.3 0.0 0.0 0.1 27 H py 0.0 0.1 0.0 0.0 0.3 0.0 28 H s 0.1 0.4 1.0 1.3 0.8 0.1 28 H pz 0.0 0.2 0.1 0.0 0.0 0.0 28 H px 0.1 0.0 0.0 0.0 0.3 0.0 29 H s 2.6 2.3 0.3 2.2 0.6 15.1 29 H pz 0.2 0.1 0.0 0.0 0.1 1.7 29 H px 0.3 0.0 0.0 0.0 0.0 0.1 29 H py 0.0 0.2 0.1 0.4 0.0 0.1 30 H s 0.3 0.1 0.3 0.0 0.2 1.0 30 H pz 0.0 0.0 0.0 0.2 0.0 0.0 30 H px 0.1 0.0 0.2 0.0 0.0 0.2 31 H s 0.1 0.1 0.2 1.4 1.0 3.8 31 H pz 0.0 0.0 0.0 0.1 0.0 0.1 31 H px 0.2 0.0 0.0 0.2 0.0 0.3 31 H py 0.0 0.0 0.0 0.0 0.1 0.4 32 H s 4.2 0.1 0.5 0.3 0.3 0.4 32 H pz 0.2 0.1 0.0 0.0 0.0 0.0 32 H px 0.3 0.0 0.1 0.1 0.0 0.0 32 H py 0.2 0.0 0.0 0.1 0.0 0.0 33 H s 0.9 3.1 2.2 21.2 1.9 0.2 33 H pz 0.1 0.0 0.0 0.0 0.0 0.3 33 H px 0.1 0.1 0.0 0.2 0.0 0.0 33 H py 0.0 0.1 0.1 1.7 0.3 0.1 34 H s 0.1 0.3 0.4 0.4 0.5 2.4 34 H pz 0.0 0.0 0.0 0.0 0.1 0.5 34 H px 0.2 0.1 0.1 0.1 0.0 0.0 34 H py 0.0 0.0 0.0 0.1 0.0 0.1 35 H s 0.1 1.0 0.0 0.4 0.0 0.1 36 H s 0.0 0.6 0.0 0.0 0.5 0.1 36 H pz 0.0 0.1 0.1 0.1 0.0 0.0 37 H s 1.5 0.0 1.9 1.1 1.2 1.7 37 H pz 0.1 0.0 0.2 0.1 0.1 0.1 37 H px 0.0 0.1 0.2 0.0 0.0 0.0 38 H s 3.6 1.5 1.1 0.3 0.9 0.0 38 H px 0.1 0.1 0.0 0.0 0.0 0.1 38 H py 0.3 0.1 0.0 0.0 0.0 0.0 39 H s 0.3 0.3 0.0 0.1 1.2 0.1 39 H px 0.4 0.0 0.1 0.0 0.0 0.0 40 H s 0.2 1.6 0.6 0.2 4.0 0.2 40 H pz 0.1 0.0 0.1 0.0 0.0 0.0 40 H px 0.1 0.2 0.0 0.0 0.5 0.1 180 181 182 183 184 185 0.66308 0.66637 0.67084 0.67653 0.68354 0.68754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.5 0.1 6.1 0.1 0.6 0.0 0 C pz 2.9 0.1 2.5 0.0 0.0 0.1 0 C px 2.1 1.1 0.8 0.2 0.0 0.6 0 C py 8.5 0.2 0.2 0.9 0.0 0.1 0 C dz2 0.0 0.0 0.5 0.0 0.1 0.0 0 C dx2y2 0.3 0.0 0.0 0.0 0.0 0.0 0 C dxy 0.2 0.0 0.1 0.0 0.1 0.0 1 C s 1.9 0.3 5.7 0.5 0.8 1.2 1 C pz 0.1 2.0 2.0 0.1 1.6 1.5 1 C px 0.8 0.4 0.3 0.3 0.7 0.3 1 C py 3.4 1.0 0.7 0.0 3.3 0.1 1 C dz2 0.1 0.0 0.3 0.0 0.0 0.0 1 C dxz 0.0 0.2 0.0 0.0 0.1 0.1 1 C dyz 0.0 0.1 0.0 0.0 0.4 0.0 1 C dx2y2 0.0 0.1 0.2 0.0 0.1 0.1 1 C dxy 0.1 0.1 0.1 0.0 0.0 0.0 2 N s 1.3 0.0 0.2 0.3 0.1 0.0 2 N pz 0.9 0.0 0.0 0.0 0.1 0.1 2 N px 2.7 0.1 0.2 1.4 0.0 0.0 2 N py 0.3 0.0 0.0 0.1 1.0 0.0 2 N dz2 0.0 0.0 0.1 0.0 0.2 0.0 2 N dxz 0.5 0.0 0.0 0.0 0.1 0.0 2 N dx2y2 0.3 0.0 0.0 0.1 0.0 0.0 3 C s 2.7 0.2 0.2 1.8 1.2 0.1 3 C pz 1.8 0.0 0.6 3.9 0.2 0.0 3 C px 0.1 2.5 0.1 15.0 3.6 0.1 3 C py 1.2 0.1 0.4 1.4 1.9 0.3 3 C dxz 0.0 0.0 0.1 0.0 0.1 0.0 3 C dyz 0.3 0.0 0.1 0.0 0.0 0.0 3 C dx2y2 0.3 0.1 0.1 0.0 0.6 0.0 3 C dxy 0.2 0.0 0.7 0.2 0.2 0.1 4 C s 0.0 0.0 0.0 0.2 2.3 1.8 4 C pz 0.5 16.3 6.6 1.2 3.4 4.6 4 C px 0.5 0.9 0.4 1.5 0.2 0.5 4 C py 4.3 1.0 0.1 1.1 4.8 0.1 4 C dxz 0.1 0.2 0.0 0.0 0.0 0.0 4 C dyz 0.8 0.0 0.1 0.0 0.1 0.0 4 C dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 4 C dxy 0.0 0.1 0.0 0.1 0.0 0.0 5 S s 1.1 1.6 0.0 0.0 1.0 0.2 5 S pz 0.6 2.1 0.2 0.2 4.9 0.4 5 S px 0.2 2.7 2.5 0.7 0.5 0.0 5 S py 0.6 0.3 0.4 0.0 1.2 1.6 5 S dz2 0.5 0.5 0.7 0.0 1.4 0.2 5 S dxz 0.0 3.2 0.0 0.0 4.7 1.5 5 S dyz 0.3 0.0 1.8 0.5 0.0 0.1 5 S dx2y2 0.2 0.3 0.1 0.2 0.1 0.1 5 S dxy 0.4 2.1 0.1 0.2 0.9 2.1 6 O s 0.0 0.1 0.0 0.0 0.0 0.3 6 O pz 0.0 0.2 0.0 0.1 0.3 0.0 6 O px 0.1 0.1 0.0 0.0 0.1 0.1 6 O py 0.0 0.0 0.6 0.0 0.1 0.0 7 O s 0.0 0.9 0.2 0.1 0.0 0.6 7 O pz 0.6 0.4 0.2 0.1 0.9 0.6 7 O px 0.0 0.1 0.4 0.3 0.1 0.2 7 O py 0.0 0.3 0.0 0.0 0.2 0.3 7 O dz2 0.0 0.1 0.0 0.0 0.2 0.0 8 N s 0.2 0.2 1.6 0.1 0.5 3.4 8 N pz 0.2 0.3 0.1 0.0 0.3 0.5 8 N px 0.0 0.5 0.6 0.1 0.2 0.4 8 N py 0.7 2.5 0.0 0.0 1.0 4.1 8 N dxz 0.0 0.2 0.0 0.0 0.2 0.0 8 N dxy 0.0 0.2 0.1 0.0 0.1 0.0 9 C s 0.5 1.7 2.0 0.1 0.0 23.3 9 C pz 1.2 0.2 1.5 0.0 0.0 2.0 9 C px 0.0 1.3 3.3 0.2 1.0 7.6 9 C py 0.0 1.4 6.2 0.0 0.4 3.9 9 C dz2 0.0 0.1 0.4 0.0 0.1 0.2 9 C dx2y2 0.0 0.3 0.3 0.0 0.0 0.0 10 C s 0.2 1.7 8.3 0.7 2.4 0.3 10 C pz 0.9 1.4 1.9 0.1 0.7 0.8 10 C px 0.4 3.0 0.1 0.2 0.7 3.7 10 C py 0.2 0.1 3.7 0.3 1.7 3.4 10 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 10 C dxz 0.0 0.1 0.0 0.0 0.1 0.1 10 C dx2y2 0.1 0.5 0.0 0.0 0.0 0.4 10 C dxy 0.0 0.1 0.0 0.0 0.0 0.1 11 C s 0.1 0.5 0.0 1.0 0.1 0.0 11 C pz 0.8 0.1 0.1 0.1 0.0 0.0 11 C px 0.2 0.2 0.7 0.0 0.0 0.0 11 C py 0.2 0.0 0.0 0.1 0.1 0.0 11 C dyz 0.1 0.1 0.0 0.1 0.0 0.0 12 C s 0.0 0.1 0.1 0.0 0.1 0.0 12 C pz 1.4 2.1 0.8 21.3 0.6 0.5 12 C px 0.0 0.1 0.0 0.2 0.0 0.0 12 C py 0.3 0.2 0.0 0.0 0.4 0.0 13 C s 0.5 0.7 0.0 0.4 0.1 0.0 13 C pz 4.3 3.6 0.0 3.3 0.3 0.1 13 C px 0.0 0.1 0.0 0.1 0.1 0.1 13 C py 2.1 0.0 0.1 0.2 0.7 0.1 13 C dyz 0.0 0.0 0.0 0.3 0.0 0.0 14 C s 2.4 0.1 0.5 0.0 3.4 0.0 14 C pz 0.6 0.1 0.4 0.4 3.1 0.0 14 C px 0.0 0.2 0.2 0.0 0.0 0.0 14 C py 1.7 0.2 0.1 0.2 0.7 0.0 14 C dz2 0.3 0.0 0.1 0.0 0.4 0.0 14 C dyz 0.1 0.1 0.0 0.1 0.0 0.0 15 O s 0.0 0.0 0.1 0.2 0.0 0.0 15 O pz 0.0 0.1 0.1 0.0 0.2 0.1 15 O px 0.0 0.0 0.1 0.1 0.0 0.0 15 O py 0.0 0.0 0.1 0.3 0.0 0.0 16 O s 0.0 0.0 0.1 0.1 0.0 0.0 16 O pz 0.3 0.2 0.0 0.3 0.0 0.1 16 O py 0.2 0.0 0.0 0.2 0.1 0.1 17 O s 0.1 0.0 0.0 0.1 0.1 0.0 17 O pz 0.0 0.2 0.0 0.6 0.4 0.0 17 O px 0.2 0.1 0.0 0.0 0.0 0.0 17 O py 0.3 0.0 0.0 0.1 0.3 0.0 18 O s 0.2 0.3 0.0 0.5 0.0 0.0 18 O pz 0.2 0.0 0.1 0.3 0.0 0.0 18 O px 0.1 0.8 0.1 0.9 0.0 0.0 18 O py 0.4 0.1 0.0 0.0 0.1 0.0 19 C s 0.0 0.2 0.2 0.0 0.6 0.4 19 C pz 0.1 0.8 0.0 0.4 0.1 0.0 19 C px 0.0 0.0 0.0 0.1 0.0 0.0 19 C py 0.1 0.6 0.1 0.0 0.1 0.0 19 C dyz 0.1 0.1 0.0 0.1 0.0 0.0 20 C s 4.8 3.1 0.0 4.8 0.1 0.1 20 C pz 0.4 0.0 0.0 0.4 0.0 0.0 20 C px 0.1 0.1 0.0 0.5 0.0 0.0 20 C py 0.0 0.0 0.0 0.6 0.0 0.0 20 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 20 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 21 H s 0.9 0.6 1.2 0.0 4.6 1.8 21 H pz 0.0 0.2 0.2 0.0 0.4 0.1 21 H px 0.0 0.0 0.0 0.0 0.1 0.0 21 H py 0.2 0.0 0.1 0.0 0.3 0.0 22 H s 4.7 0.0 0.0 0.7 1.4 0.0 22 H pz 0.0 0.0 0.0 0.0 0.4 0.0 22 H px 1.0 0.0 0.0 0.3 0.0 0.0 22 H py 0.3 0.0 0.1 0.0 0.2 0.0 23 H s 0.7 0.2 5.0 2.3 11.8 0.1 23 H pz 0.1 0.0 0.1 0.2 0.3 0.0 23 H px 0.3 0.0 0.4 0.8 0.0 0.0 23 H py 0.0 0.0 0.1 0.0 0.3 0.0 24 H s 0.4 0.2 2.1 0.9 0.6 0.2 24 H pz 0.1 0.0 0.6 0.1 0.0 0.0 24 H px 0.0 0.0 0.3 0.0 0.1 0.0 24 H py 0.0 0.0 0.0 0.3 0.1 0.0 25 H s 0.7 2.2 0.1 3.2 0.8 0.3 25 H pz 0.2 0.1 0.2 0.1 0.3 0.0 25 H px 0.1 0.2 0.1 0.3 0.6 0.0 25 H py 0.6 0.0 0.5 0.1 0.0 0.0 26 H s 0.0 6.8 0.7 0.2 0.1 0.9 26 H pz 0.0 0.7 0.3 0.0 0.0 0.2 26 H px 0.0 0.0 0.1 0.0 0.0 0.0 26 H py 0.5 0.1 0.2 0.0 0.1 0.0 27 H s 2.2 0.3 0.1 1.4 4.2 0.2 27 H pz 0.9 0.3 0.2 0.3 0.2 0.1 27 H px 0.1 0.0 0.0 0.0 0.0 0.0 27 H py 0.0 0.0 0.1 0.1 0.2 0.0 28 H s 2.1 3.3 0.7 1.6 0.0 0.3 28 H pz 0.1 0.3 0.1 0.0 0.2 0.1 28 H px 0.1 0.0 0.0 0.2 0.0 0.0 28 H py 0.7 0.1 0.0 0.0 0.1 0.0 29 H s 3.4 0.0 5.2 0.0 0.4 0.7 29 H pz 0.3 0.0 0.3 0.0 0.0 0.0 29 H px 0.0 0.0 0.0 0.0 0.1 0.2 29 H py 0.1 0.2 0.1 0.0 0.0 0.1 30 H s 0.3 1.5 2.6 0.1 0.6 0.9 30 H px 0.1 0.1 0.3 0.0 0.0 0.1 30 H py 0.0 0.0 0.1 0.0 0.0 0.0 31 H s 1.4 0.9 3.8 0.2 1.7 0.6 31 H px 0.0 0.0 0.0 0.0 0.1 0.4 31 H py 0.2 0.0 0.2 0.0 0.0 0.0 32 H s 0.1 1.1 0.7 0.0 0.4 11.2 32 H pz 0.0 0.4 0.2 0.0 0.0 0.0 32 H px 0.0 0.2 0.0 0.0 0.0 0.9 32 H py 0.0 0.2 0.2 0.0 0.0 0.0 33 H s 0.7 1.3 0.3 0.1 0.2 2.2 33 H pz 0.1 0.0 0.0 0.0 0.0 0.1 33 H px 0.0 0.2 0.0 0.0 0.0 0.3 33 H py 0.2 0.2 0.1 0.0 0.0 0.2 34 H s 0.8 0.1 0.3 0.0 0.0 0.3 34 H pz 0.2 0.0 0.0 0.0 0.1 0.0 34 H px 0.1 0.4 0.0 0.0 0.0 0.1 35 H py 0.1 0.0 0.0 0.1 0.1 0.0 36 H s 0.1 0.0 0.0 0.0 0.0 0.0 37 H s 0.2 2.1 0.0 1.0 0.0 0.0 37 H px 0.1 0.0 0.0 0.0 0.3 0.0 38 H s 0.3 0.7 0.0 7.0 0.1 0.1 38 H py 0.0 0.1 0.0 0.4 0.0 0.0 39 H s 0.1 0.2 0.0 0.6 0.0 0.0 39 H py 0.0 0.0 0.0 0.2 0.0 0.0 40 H s 0.7 0.1 0.0 1.5 0.0 0.0 40 H px 0.0 0.0 0.0 0.3 0.0 0.0 186 187 188 189 190 191 0.70374 0.71557 0.72799 0.73449 0.74461 0.74960 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 2.0 0.4 0.0 2.2 0.3 0 C pz 0.3 2.3 0.1 0.2 0.1 0.0 0 C px 0.4 7.1 1.0 0.0 3.1 0.2 0 C py 0.2 1.3 1.4 0.0 2.0 0.2 0 C dz2 0.0 0.5 0.1 0.0 0.2 0.0 0 C dyz 0.0 0.1 0.1 0.0 0.0 0.0 0 C dxy 0.0 0.1 0.1 0.0 0.1 0.0 1 C s 0.0 0.6 2.6 1.6 9.1 1.3 1 C pz 1.8 1.5 1.5 0.1 0.0 0.1 1 C px 0.0 2.4 0.2 0.6 1.8 0.1 1 C py 1.6 0.1 0.1 0.2 1.5 0.4 1 C dz2 0.2 0.0 0.0 0.1 0.2 0.1 1 C dxz 0.4 0.0 0.3 0.0 0.0 0.0 1 C dyz 0.3 0.1 0.2 0.0 0.0 0.0 1 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 1 C dxy 0.0 0.4 0.0 0.0 0.0 0.0 2 N s 0.1 1.6 0.5 0.5 0.1 0.2 2 N pz 0.1 0.6 0.5 0.0 0.0 0.0 2 N px 0.0 0.8 0.1 0.2 0.1 1.0 2 N py 0.2 2.4 0.6 0.4 0.8 0.3 2 N dxy 0.0 0.2 0.2 0.0 0.1 0.0 3 C s 0.1 0.2 2.3 2.4 0.1 0.7 3 C pz 0.2 0.1 1.9 1.7 0.1 0.0 3 C px 0.1 0.0 1.2 1.4 0.2 0.0 3 C py 0.4 8.4 0.1 0.3 3.6 2.9 3 C dxz 0.0 0.1 0.0 0.0 0.0 0.1 3 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 3 C dxy 0.0 0.2 0.0 0.1 0.2 0.0 4 C s 0.6 8.9 0.3 1.7 0.0 0.1 4 C pz 0.8 4.3 0.1 0.1 0.4 0.2 4 C px 0.3 0.0 0.8 0.0 0.1 0.1 4 C py 1.1 3.2 0.0 0.3 0.1 0.1 4 C dxz 0.0 0.1 0.0 0.0 0.1 0.0 4 C dyz 0.0 0.4 0.0 0.0 0.5 0.1 4 C dx2y2 0.0 0.1 0.2 0.1 0.4 0.0 4 C dxy 0.0 0.4 0.0 0.0 0.1 0.0 5 S s 0.5 0.3 0.4 0.5 4.4 0.1 5 S pz 1.1 0.0 5.1 2.1 0.5 0.4 5 S px 0.2 2.8 2.9 1.7 1.0 0.1 5 S py 0.1 1.5 0.2 0.1 2.6 0.2 5 S dz2 0.1 2.6 4.4 2.3 8.3 0.9 5 S dxz 5.0 0.1 0.2 0.4 0.5 0.0 5 S dyz 3.3 1.0 9.2 1.7 2.2 0.6 5 S dx2y2 0.1 0.8 1.5 0.4 9.4 0.6 5 S dxy 0.0 1.0 0.3 0.2 0.0 0.0 6 O s 0.2 0.4 1.6 0.4 1.6 0.3 6 O pz 0.0 0.1 0.4 0.1 0.1 0.0 6 O px 0.0 0.9 0.2 0.6 0.1 0.1 6 O py 0.1 0.2 0.6 0.1 0.6 0.1 6 O dyz 0.0 0.0 0.2 0.1 0.0 0.0 6 O dx2y2 0.0 0.1 0.0 0.0 0.2 0.0 7 O s 0.2 0.1 0.0 0.1 1.0 0.0 7 O pz 0.3 0.1 0.6 0.1 0.3 0.2 7 O px 0.0 0.1 0.5 0.1 0.1 0.1 7 O py 0.0 0.8 0.2 0.0 0.1 0.0 7 O dz2 0.1 0.0 0.1 0.0 0.0 0.0 7 O dxz 0.0 0.1 0.2 0.1 0.1 0.0 7 O dyz 0.0 0.1 0.0 0.0 0.1 0.0 8 N s 1.5 0.5 1.2 0.7 1.7 0.1 8 N pz 0.6 0.1 4.4 3.0 1.0 0.0 8 N px 0.2 0.2 0.7 0.2 0.1 0.0 8 N py 0.7 0.0 0.3 0.2 0.6 0.0 8 N dz2 0.0 0.0 0.3 0.1 0.0 0.0 8 N dyz 0.0 0.0 0.0 0.0 0.4 0.0 8 N dx2y2 0.0 0.0 0.0 0.0 0.3 0.0 8 N dxy 0.0 0.0 0.1 0.1 0.0 0.0 9 C s 0.1 0.2 0.1 0.0 1.2 0.1 9 C pz 3.8 0.7 0.1 0.1 0.7 0.0 9 C px 0.9 0.2 4.7 2.7 0.8 0.0 9 C py 20.3 0.2 0.0 0.3 0.4 0.1 9 C dz2 0.1 0.1 0.4 0.2 0.0 0.0 9 C dyz 0.2 0.0 0.4 0.2 0.0 0.0 9 C dx2y2 0.0 0.0 0.2 0.1 0.3 0.0 9 C dxy 0.0 0.1 0.3 0.2 0.2 0.0 10 C s 7.0 2.4 2.4 1.7 1.9 0.0 10 C pz 2.5 2.1 2.5 1.4 2.6 0.4 10 C px 5.5 0.1 0.7 0.6 0.6 0.1 10 C py 3.9 0.3 0.8 0.4 0.2 0.0 10 C dz2 0.0 0.0 0.2 0.1 0.0 0.0 10 C dxz 0.1 0.1 0.2 0.2 0.1 0.0 10 C dyz 0.2 0.1 0.0 0.0 0.0 0.0 10 C dxy 0.0 0.0 0.2 0.1 0.0 0.0 11 C s 0.1 0.2 0.7 2.8 0.9 3.8 11 C pz 0.3 0.2 2.4 3.1 0.3 0.0 11 C px 0.2 0.0 0.0 0.7 1.8 7.0 11 C py 0.1 0.0 2.2 4.2 0.0 1.2 11 C dyz 0.0 0.0 0.0 0.1 0.0 0.3 11 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 11 C dxy 0.0 0.0 0.1 0.3 0.0 0.4 12 C s 0.4 0.3 4.6 8.8 0.9 5.8 12 C pz 0.0 0.0 0.0 1.2 0.1 0.1 12 C px 0.1 0.0 0.5 1.9 1.0 3.4 12 C py 0.2 0.1 0.2 0.6 0.8 1.2 12 C dyz 0.0 0.0 0.0 0.0 0.0 0.3 12 C dx2y2 0.0 0.0 0.1 0.1 0.0 0.1 12 C dxy 0.0 0.0 0.1 0.3 0.0 0.1 13 C s 0.1 0.0 1.4 4.1 0.2 2.6 13 C pz 0.3 0.1 0.1 0.4 0.0 0.4 13 C px 0.0 0.0 0.3 0.5 0.1 1.7 13 C py 0.1 0.1 1.6 4.5 0.0 0.0 13 C dz2 0.0 0.0 0.2 0.7 0.0 0.3 13 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 13 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 14 C s 0.1 0.0 1.1 3.4 0.4 0.5 14 C pz 0.0 0.2 0.3 0.1 0.7 0.2 14 C px 0.1 0.1 0.3 0.8 0.0 2.4 14 C py 0.0 0.1 0.1 0.1 0.0 0.5 14 C dz2 0.0 0.0 0.1 0.2 0.0 0.0 14 C dyz 0.0 0.0 0.2 0.3 0.0 0.1 14 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 14 C dxy 0.0 0.0 0.0 0.0 0.1 1.3 15 O s 0.0 0.0 0.3 1.2 0.1 0.7 15 O pz 0.0 0.2 0.0 0.1 0.0 0.1 15 O px 0.0 0.0 0.1 0.6 0.1 1.4 15 O py 0.0 0.0 0.1 0.7 0.1 0.5 15 O dz2 0.0 0.0 0.0 0.1 0.0 0.1 16 O s 0.0 0.0 0.1 0.1 0.0 0.6 16 O pz 0.0 0.0 0.0 0.0 0.0 0.3 16 O px 0.1 0.0 0.1 0.2 0.1 0.5 16 O py 0.0 0.0 0.1 0.6 0.1 0.4 17 O s 0.0 0.0 0.2 0.4 0.2 0.6 17 O pz 0.0 0.0 0.5 0.5 0.1 0.5 17 O px 0.0 0.1 0.1 0.0 0.2 4.0 17 O py 0.0 0.1 0.5 1.0 0.0 0.2 17 O dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 18 O s 0.0 0.0 0.0 0.1 0.0 0.7 18 O pz 0.0 0.0 0.1 0.3 0.0 0.1 18 O px 0.2 0.1 0.5 1.0 0.1 0.0 18 O py 0.0 0.0 0.2 0.4 0.0 0.2 19 C s 0.0 0.0 0.8 1.0 1.6 10.8 19 C pz 0.0 0.1 0.0 0.3 0.1 1.1 19 C px 0.0 0.1 0.1 0.3 0.2 0.9 19 C py 0.1 0.1 0.1 0.1 1.0 3.7 19 C dxz 0.0 0.0 0.0 0.1 0.0 0.3 19 C dyz 0.0 0.0 0.0 0.2 0.0 0.7 19 C dx2y2 0.0 0.0 0.0 0.1 0.0 0.3 19 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 20 C s 0.3 0.3 0.1 0.1 0.0 1.5 20 C pz 0.0 0.0 0.4 1.1 0.0 0.2 20 C px 0.0 0.0 0.0 0.0 0.0 1.4 20 C py 0.0 0.0 0.0 0.1 0.0 0.2 20 C dyz 0.0 0.0 0.1 0.1 0.0 0.0 20 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 21 H s 1.6 0.2 0.0 0.1 0.2 0.1 21 H pz 0.4 0.2 0.5 0.0 0.0 0.0 21 H px 0.0 0.1 0.0 0.0 0.2 0.0 23 H s 0.7 5.6 0.3 0.2 2.2 0.4 23 H pz 0.0 0.2 0.0 0.0 0.2 0.1 23 H px 0.0 0.0 0.0 0.2 0.0 0.0 23 H py 0.1 1.2 0.0 0.0 0.3 0.1 24 H s 0.5 1.4 0.0 1.2 0.1 3.3 24 H pz 0.1 0.0 0.0 0.2 0.1 0.0 24 H px 0.0 0.2 0.0 0.0 0.2 0.1 25 H s 0.2 2.0 0.2 0.5 0.1 0.0 25 H pz 0.0 0.2 0.1 0.0 0.1 0.2 25 H py 0.0 0.6 0.0 0.1 0.4 0.0 26 H s 0.1 0.6 0.9 0.2 0.0 0.1 26 H pz 0.0 0.3 0.0 0.0 0.0 0.0 26 H px 0.1 0.3 0.0 0.0 0.2 0.0 26 H py 0.1 0.7 0.1 0.0 0.7 0.1 27 H s 0.5 1.4 0.1 0.2 0.2 0.0 27 H pz 0.1 0.0 0.1 0.0 0.1 0.0 27 H px 0.0 0.3 0.1 0.0 0.5 0.0 28 H s 0.7 0.5 0.2 0.2 0.2 0.2 28 H pz 0.0 1.2 0.1 0.0 0.6 0.0 28 H px 0.1 0.6 0.0 0.0 0.5 0.1 28 H py 0.1 0.2 0.1 0.0 0.1 0.1 29 H s 0.9 0.4 0.0 0.0 0.3 0.0 29 H pz 0.1 0.1 0.3 0.2 0.1 0.0 29 H px 0.1 0.1 0.0 0.0 0.0 0.0 29 H py 0.2 0.0 0.9 0.4 0.2 0.0 30 H s 1.9 0.0 0.8 0.6 0.3 0.0 30 H py 1.3 0.2 0.1 0.1 0.1 0.0 31 H s 6.6 0.1 0.1 0.1 0.8 0.1 31 H pz 0.6 0.1 0.3 0.2 0.1 0.0 31 H px 0.2 0.0 1.1 0.5 0.8 0.0 31 H py 0.9 0.1 0.4 0.3 0.0 0.0 32 H s 1.3 1.4 0.3 0.2 0.2 0.0 32 H pz 0.1 0.3 0.5 0.4 0.3 0.0 32 H py 0.9 0.0 0.4 0.2 0.2 0.0 33 H s 4.4 1.8 0.6 0.1 0.6 0.1 33 H pz 0.5 0.1 0.1 0.0 0.0 0.0 33 H px 0.3 0.1 0.5 0.5 0.0 0.0 33 H py 0.5 0.3 0.0 0.0 0.0 0.0 34 H s 1.2 0.5 0.3 0.2 0.2 0.0 34 H pz 0.0 0.0 0.1 0.1 0.0 0.0 34 H px 0.4 0.0 0.2 0.1 0.4 0.0 35 H s 0.0 0.0 0.2 0.5 0.3 2.4 35 H px 0.0 0.0 0.0 0.1 0.0 0.9 35 H py 0.0 0.0 0.1 0.3 0.1 1.7 36 H s 0.0 0.0 0.0 0.0 0.4 1.7 36 H px 0.0 0.0 0.0 0.1 0.0 0.6 36 H py 0.0 0.0 0.0 0.0 0.1 0.3 37 H s 0.1 0.7 0.1 1.1 0.2 3.0 37 H pz 0.0 0.0 0.1 0.2 0.1 0.6 37 H px 0.0 0.0 0.0 0.2 0.0 0.5 37 H py 0.0 0.0 0.0 0.0 0.0 0.2 38 H s 0.1 0.1 0.6 1.7 0.0 0.1 38 H pz 0.0 0.0 0.1 0.3 0.0 0.1 39 H s 0.0 0.1 0.0 0.1 0.0 0.6 39 H px 0.0 0.0 0.1 0.1 0.0 0.2 39 H py 0.0 0.0 0.0 0.0 0.0 0.2 40 H s 0.0 0.0 0.0 0.1 0.0 0.3 192 193 194 195 196 197 0.77183 0.78453 0.79716 0.80670 0.82068 0.83172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.6 0.1 0.0 0.7 0.0 0.1 0 C pz 0.5 1.3 1.5 3.5 0.7 0.3 0 C px 1.8 3.1 0.3 0.2 0.1 1.7 0 C py 0.4 0.5 0.2 0.1 1.6 0.1 0 C dxz 0.1 0.1 0.0 0.0 0.0 0.0 0 C dyz 0.0 0.0 0.0 0.1 0.3 0.0 0 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.1 0 C dxy 0.0 0.1 0.0 0.0 0.0 0.3 1 C s 0.6 0.5 0.1 0.5 2.3 0.1 1 C pz 0.1 0.3 0.0 0.1 0.5 0.2 1 C px 2.4 7.0 0.9 0.0 3.4 0.1 1 C py 0.0 0.6 0.1 0.0 0.2 1.5 1 C dz2 0.1 0.1 0.1 0.1 0.3 0.1 1 C dxz 0.0 0.1 0.0 0.0 0.1 0.0 1 C dyz 0.0 0.1 0.1 0.2 0.0 0.0 2 N s 1.0 0.0 4.9 0.1 4.2 1.9 2 N pz 4.2 1.6 0.0 2.5 12.4 0.4 2 N px 3.0 0.1 2.1 0.0 4.1 0.2 2 N py 1.7 0.5 5.5 2.2 3.4 0.1 2 N dz2 0.0 0.1 0.1 0.0 0.0 0.0 2 N dxz 0.1 0.0 0.0 0.2 0.3 0.0 2 N dxy 0.0 0.3 0.0 0.1 0.3 0.2 3 C s 0.3 1.1 8.0 0.5 0.3 5.8 3 C pz 0.6 6.6 0.1 0.2 0.5 6.3 3 C px 0.6 0.9 0.4 0.8 0.0 0.3 3 C py 1.7 0.8 3.5 1.9 0.3 1.1 3 C dz2 0.1 0.0 0.0 0.3 0.0 0.0 3 C dyz 0.2 0.0 0.0 0.1 0.0 0.1 3 C dx2y2 0.3 0.0 0.0 0.4 0.2 0.0 3 C dxy 0.1 0.7 0.2 0.5 0.0 0.3 4 C s 0.1 1.6 0.1 0.5 3.7 0.0 4 C pz 0.0 0.1 0.0 0.2 0.5 0.1 4 C px 1.2 1.8 0.8 0.4 0.5 0.1 4 C py 0.4 3.9 0.8 0.9 1.4 1.6 4 C dz2 0.2 0.0 0.0 0.0 0.1 0.1 4 C dxz 0.1 0.2 0.0 0.1 0.0 0.1 4 C dyz 0.1 0.1 0.0 0.2 0.1 0.1 4 C dx2y2 0.2 0.2 0.0 0.0 0.1 0.0 4 C dxy 0.0 0.0 0.0 0.0 0.1 0.2 5 S s 0.3 0.4 1.3 0.5 1.2 0.0 5 S pz 0.7 0.6 1.1 0.3 0.5 0.1 5 S px 0.1 0.1 0.0 0.1 0.0 0.1 5 S py 0.3 0.8 0.0 0.1 0.8 0.2 5 S dz2 0.0 0.4 0.1 0.0 1.1 0.2 5 S dxz 0.2 0.1 0.0 0.8 0.1 0.0 5 S dyz 1.7 0.4 0.6 1.0 0.5 0.0 5 S dx2y2 0.7 1.3 0.3 0.0 6.4 7.8 5 S dxy 0.7 0.9 1.6 0.1 0.6 0.0 6 O s 1.2 0.2 0.2 1.0 1.8 0.0 6 O pz 0.1 0.1 0.0 0.1 0.1 0.2 6 O px 0.9 0.0 1.0 0.1 6.9 0.0 6 O py 0.3 0.0 0.1 0.1 0.2 0.8 7 O s 0.3 0.5 1.1 0.3 0.5 0.1 7 O pz 0.1 0.0 0.0 0.2 0.1 0.4 7 O px 0.0 0.0 0.0 0.1 0.0 0.4 7 O py 0.0 0.1 0.0 0.1 0.3 0.1 8 N s 0.1 0.1 0.0 0.0 0.3 0.9 8 N pz 0.5 1.0 0.3 0.7 2.0 0.0 8 N px 0.3 0.4 0.2 0.4 1.2 1.1 8 N py 0.1 0.1 0.8 0.2 0.3 0.7 8 N dz2 0.1 0.1 0.0 0.0 0.1 0.0 8 N dx2y2 0.1 0.2 0.1 0.0 0.1 0.2 9 C s 0.0 0.1 0.0 0.0 2.2 0.7 9 C px 0.2 0.4 0.0 0.1 0.1 0.1 9 C py 0.1 0.3 0.0 0.0 0.0 0.0 9 C dxz 0.2 0.3 0.1 0.0 0.3 0.3 9 C dx2y2 0.0 0.0 0.1 0.0 0.0 0.1 9 C dxy 0.0 0.1 0.1 0.0 0.0 0.1 10 C s 0.5 1.0 0.0 0.1 4.0 2.2 10 C pz 0.0 0.1 0.0 0.1 0.4 0.3 10 C px 0.1 0.0 0.0 0.2 0.1 0.2 10 C py 0.0 0.1 0.0 0.0 0.3 0.1 10 C dxz 0.2 0.3 0.0 0.1 0.3 0.1 10 C dyz 0.0 0.0 0.0 0.0 0.2 0.0 10 C dx2y2 0.0 0.1 0.0 0.0 0.1 0.0 10 C dxy 0.1 0.2 0.0 0.0 0.3 0.1 11 C s 0.1 1.1 2.6 3.3 0.0 1.7 11 C pz 1.4 0.8 1.4 1.4 0.2 2.6 11 C px 3.7 0.7 3.7 4.1 0.3 0.0 11 C py 0.1 0.3 0.4 0.2 0.0 0.1 11 C dz2 0.1 0.0 0.2 0.1 0.0 0.1 11 C dxz 0.3 0.0 0.1 0.0 0.0 0.1 11 C dyz 0.1 0.2 0.4 0.0 0.0 0.3 11 C dx2y2 0.3 0.0 0.3 0.2 0.0 0.1 11 C dxy 0.0 0.5 0.3 0.2 0.1 0.0 12 C s 0.1 0.2 0.9 0.1 0.7 4.7 12 C pz 0.2 1.0 0.2 0.5 0.3 3.7 12 C px 3.1 0.5 2.5 10.6 0.0 0.5 12 C py 0.0 0.1 0.4 0.9 0.1 2.2 12 C dxz 0.3 0.1 0.0 0.3 0.0 0.3 12 C dyz 0.1 0.4 0.6 0.0 0.1 0.0 12 C dx2y2 0.2 0.0 0.0 0.2 0.0 0.2 12 C dxy 0.0 0.4 0.5 0.2 0.1 0.2 13 C s 0.3 1.0 2.1 0.4 0.0 0.6 13 C pz 2.9 3.7 1.1 0.4 1.4 1.4 13 C px 1.6 0.3 3.0 3.5 0.2 0.6 13 C py 0.8 0.6 0.2 0.4 0.4 0.6 13 C dz2 0.0 0.1 0.3 0.0 0.0 0.1 13 C dxz 0.3 0.4 0.2 0.1 0.1 0.1 13 C dyz 0.0 0.2 0.3 0.0 0.0 0.2 13 C dx2y2 0.1 0.1 0.0 0.2 0.0 0.1 13 C dxy 0.0 0.2 0.4 0.1 0.1 0.4 14 C s 0.5 0.1 0.4 0.9 0.3 0.2 14 C pz 0.3 0.2 1.1 0.1 0.2 0.0 14 C px 4.4 1.9 2.8 4.0 0.4 0.4 14 C py 0.2 0.4 0.1 1.1 0.1 0.1 14 C dxz 0.0 0.0 0.0 0.1 0.0 0.1 14 C dyz 0.3 0.0 0.0 0.1 0.0 0.4 14 C dx2y2 0.0 0.1 0.2 0.1 0.0 0.0 14 C dxy 0.2 0.2 0.0 0.0 0.0 0.0 15 O s 0.1 1.6 0.8 0.1 0.5 0.1 15 O pz 0.4 0.4 0.3 0.6 0.7 0.2 15 O px 0.0 1.1 0.4 0.0 0.2 0.2 15 O py 0.8 0.7 4.0 1.7 0.0 0.0 15 O dz2 0.1 0.0 0.2 0.0 0.0 0.0 16 O s 1.5 0.4 0.1 1.6 0.1 1.0 16 O pz 1.4 1.6 0.4 0.3 0.7 0.8 16 O px 0.1 0.0 0.1 1.4 0.1 0.1 16 O py 1.3 0.5 0.1 0.1 0.2 0.4 17 O s 0.1 0.0 0.0 0.1 0.0 0.0 17 O pz 0.6 0.2 0.1 0.4 0.1 1.6 17 O px 0.2 0.5 0.0 0.1 0.1 0.0 17 O py 1.5 0.1 0.7 2.8 0.1 0.5 18 O s 0.8 0.4 0.1 0.2 0.0 0.0 18 O pz 0.1 0.2 1.6 0.4 0.0 0.2 18 O px 0.5 0.8 0.2 0.2 0.3 2.3 18 O py 0.1 0.1 0.1 0.6 0.0 1.1 18 O dxy 0.0 0.0 0.0 0.0 0.0 0.2 19 C s 3.6 1.1 0.5 1.7 0.0 0.0 19 C pz 0.1 0.1 0.2 0.2 0.1 0.0 19 C px 0.1 0.0 0.1 0.1 0.0 0.0 19 C py 0.2 0.2 0.1 0.2 0.0 0.0 19 C dxz 0.1 0.0 0.0 0.2 0.0 0.1 19 C dyz 0.2 0.1 0.2 0.2 0.0 0.0 19 C dx2y2 0.3 0.1 0.1 0.4 0.0 0.0 19 C dxy 0.3 0.0 0.1 0.9 0.0 0.2 20 C s 3.2 4.8 2.7 0.1 1.1 3.3 20 C pz 0.0 0.1 0.2 0.1 0.0 0.1 20 C px 2.0 1.8 0.7 0.0 0.3 0.5 20 C py 0.3 0.1 0.0 0.2 0.0 0.3 20 C dz2 0.1 0.1 0.1 0.0 0.0 0.2 20 C dxz 0.1 0.2 0.2 0.0 0.1 0.5 20 C dyz 0.0 0.1 0.2 0.0 0.0 0.1 20 C dx2y2 0.3 0.4 0.3 0.0 0.1 0.5 20 C dxy 0.1 0.1 0.0 0.0 0.0 0.0 21 H s 0.0 0.1 0.1 0.0 0.1 0.2 21 H pz 0.0 0.3 0.2 0.3 0.0 0.0 21 H px 0.6 1.2 0.1 0.0 1.0 0.0 21 H py 0.0 0.0 0.0 0.0 0.2 0.0 22 H s 0.9 0.6 0.2 0.0 0.9 0.0 22 H pz 0.2 0.1 0.2 0.1 0.6 0.1 22 H px 0.1 0.1 0.1 0.0 0.1 0.0 22 H py 0.4 0.8 0.3 0.0 0.0 0.1 23 H s 0.2 0.2 1.4 0.4 1.0 0.2 23 H pz 0.1 0.1 0.0 0.3 0.0 0.2 23 H px 0.0 0.0 0.2 0.7 0.0 0.0 24 H s 7.1 2.6 5.8 14.9 1.4 7.6 24 H px 0.1 0.5 0.3 0.6 0.0 0.4 25 H s 0.1 0.3 1.5 0.4 0.2 0.0 25 H pz 0.0 0.4 0.1 0.2 0.0 0.4 25 H px 0.3 0.0 0.1 0.1 0.2 0.0 25 H py 0.2 1.0 0.0 0.1 0.1 0.5 26 H s 0.0 0.1 0.2 1.8 0.4 1.1 26 H px 0.3 0.7 0.1 0.0 0.1 0.2 26 H py 0.0 0.2 0.0 0.1 0.1 0.0 27 H s 0.0 0.1 0.0 0.2 0.4 0.3 27 H pz 0.3 0.0 0.0 0.2 0.2 0.0 27 H px 0.0 0.0 0.0 0.0 0.2 0.2 27 H py 0.0 0.1 0.0 0.3 0.0 0.2 28 H s 0.3 0.1 0.3 0.2 0.2 0.5 28 H pz 0.0 0.1 0.0 0.0 0.2 0.4 28 H py 0.4 0.7 0.1 0.0 0.1 0.2 29 H s 0.0 0.1 0.0 0.0 0.2 0.0 29 H px 0.5 0.8 0.3 0.0 0.2 0.3 30 H s 0.1 0.2 0.0 0.0 0.1 0.0 30 H pz 0.1 0.1 0.0 0.0 0.3 0.4 31 H s 0.1 0.2 0.0 0.0 0.0 0.0 31 H pz 0.1 0.2 0.0 0.0 0.1 0.1 31 H px 0.0 0.0 0.2 0.0 0.0 0.2 31 H py 0.0 0.0 0.1 0.0 0.0 0.1 32 H s 0.1 0.1 0.0 0.0 0.2 0.3 32 H pz 0.1 0.2 0.0 0.0 0.2 0.0 32 H py 0.1 0.2 0.0 0.0 0.5 0.2 33 H s 0.3 0.1 0.1 0.0 0.1 0.4 33 H px 0.1 0.4 0.0 0.1 0.7 0.0 34 H s 0.0 0.0 0.0 0.0 0.3 0.3 34 H px 0.3 0.3 0.0 0.3 0.6 0.1 35 H s 0.9 0.4 0.3 0.4 0.0 0.0 35 H px 0.2 0.1 0.1 0.3 0.0 0.1 35 H py 0.7 0.2 0.3 0.5 0.0 0.1 36 H s 0.0 0.0 0.0 0.1 0.0 0.0 36 H pz 0.0 0.0 0.0 0.3 0.0 0.1 36 H px 0.5 0.1 0.2 0.5 0.0 0.1 37 H s 0.6 0.2 1.4 0.0 0.3 0.0 37 H pz 0.4 0.2 0.2 0.1 0.0 0.0 37 H px 0.6 0.1 0.1 1.3 0.0 0.3 38 H s 0.7 0.4 0.1 0.0 0.2 0.7 38 H pz 0.0 0.2 0.4 0.0 0.0 0.2 38 H px 0.5 0.4 0.0 0.0 0.1 0.4 38 H py 0.1 0.4 0.3 0.0 0.1 0.3 39 H s 1.3 1.5 0.8 0.0 0.4 1.0 39 H pz 0.1 0.1 0.0 0.0 0.0 0.1 39 H px 0.2 0.4 0.4 0.0 0.1 0.3 39 H py 0.4 0.6 0.5 0.0 0.2 0.7 40 H s 0.3 0.2 0.1 0.0 0.0 0.1 40 H pz 0.0 0.1 0.1 0.0 0.1 0.6 40 H px 0.1 0.1 0.0 0.0 0.0 0.0 40 H py 0.0 0.0 0.0 0.1 0.0 0.2 198 199 200 201 202 203 0.84781 0.86937 0.87753 0.90242 0.92078 0.93564 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.6 0.4 1.4 1.2 0.3 0.1 0 C pz 0.0 0.2 0.6 0.2 0.1 0.0 0 C px 7.6 4.1 1.9 0.7 0.7 0.0 0 C py 1.1 0.0 3.3 0.0 0.0 0.0 0 C dz2 0.1 0.0 0.1 0.4 0.0 0.0 0 C dxz 0.0 0.1 0.0 0.1 0.1 0.0 0 C dyz 0.2 0.2 0.1 0.9 0.4 0.0 0 C dx2y2 0.4 0.0 0.3 0.1 0.0 0.0 0 C dxy 0.9 0.1 0.4 0.1 0.1 0.0 1 C s 0.2 0.0 1.4 0.4 0.2 0.0 1 C pz 0.6 0.2 0.4 0.1 0.1 0.0 1 C px 0.4 3.0 2.1 0.6 0.2 0.0 1 C py 1.6 0.1 2.0 1.3 2.6 0.0 1 C dz2 0.0 0.2 0.0 0.0 0.0 0.0 1 C dxz 0.0 0.0 0.0 0.2 0.0 0.0 1 C dyz 0.0 0.1 0.0 0.0 0.1 0.0 1 C dx2y2 0.2 0.0 0.0 0.0 0.1 0.0 1 C dxy 0.0 0.6 0.8 0.3 0.1 0.0 2 N s 0.3 0.2 0.1 0.4 0.2 0.3 2 N pz 4.0 2.1 0.4 3.1 7.2 0.1 2 N px 0.1 0.0 0.1 1.3 0.2 0.0 2 N py 7.1 1.4 1.4 2.5 0.3 0.2 2 N dxz 0.1 0.0 0.0 0.1 0.6 0.0 2 N dyz 0.0 0.1 0.0 0.3 0.1 0.0 2 N dx2y2 0.4 0.1 0.3 0.1 0.0 0.0 2 N dxy 1.0 0.2 0.2 0.0 0.1 0.0 3 C s 1.1 6.1 0.4 0.3 0.3 0.1 3 C pz 0.4 1.6 0.0 0.0 0.0 0.0 3 C px 0.2 0.1 0.2 1.1 0.1 0.0 3 C py 0.7 1.1 0.9 1.9 0.0 0.0 3 C dz2 0.1 0.0 0.0 0.6 1.2 0.0 3 C dxz 0.1 0.0 0.0 0.5 0.1 0.0 3 C dyz 0.0 0.1 0.0 0.3 0.0 0.0 3 C dx2y2 0.0 0.0 0.0 0.5 0.0 0.0 3 C dxy 0.1 0.0 0.0 0.3 0.1 0.0 4 C s 2.5 0.2 0.3 6.7 0.4 0.0 4 C pz 0.2 0.1 0.6 0.1 0.0 0.1 4 C px 0.1 1.1 0.2 0.0 0.2 0.0 4 C py 0.0 0.4 0.0 0.6 0.0 0.0 4 C dz2 0.2 0.0 0.0 0.0 0.1 0.0 4 C dxz 0.1 0.0 0.0 0.0 0.4 0.0 4 C dxy 0.0 0.0 0.2 0.0 0.0 0.0 5 S s 0.8 0.9 0.6 0.0 0.0 0.0 5 S pz 0.7 0.1 1.9 4.4 6.5 0.0 5 S px 0.1 0.3 0.1 0.8 0.8 0.0 5 S py 0.5 1.1 0.1 0.3 1.5 0.0 5 S dz2 2.8 0.0 0.0 2.1 1.0 0.0 5 S dxz 1.2 0.5 1.1 1.8 0.2 0.0 5 S dyz 6.8 2.3 0.7 0.1 0.7 0.0 5 S dx2y2 4.5 0.8 0.5 0.0 0.0 0.1 5 S dxy 2.1 0.3 15.5 2.8 3.7 0.0 6 O s 0.4 1.4 0.0 1.3 3.1 0.0 6 O pz 0.2 0.5 1.0 2.4 1.2 0.0 6 O px 0.3 0.0 0.3 0.2 0.2 0.1 6 O py 1.5 2.3 0.1 0.0 1.3 0.0 6 O dyz 0.2 0.0 0.1 0.0 0.0 0.0 6 O dx2y2 0.1 0.0 0.0 0.0 0.1 0.0 7 O s 1.3 0.0 1.1 2.6 5.6 0.0 7 O pz 0.2 0.2 0.5 0.7 1.7 0.0 7 O px 0.1 0.4 0.3 0.1 0.1 0.0 8 N s 0.9 4.8 2.7 0.8 0.2 0.0 8 N pz 6.1 3.5 4.6 4.9 1.8 0.0 8 N px 5.5 7.2 3.6 0.2 0.1 0.0 8 N py 3.1 7.3 0.7 1.6 0.4 0.0 8 N dz2 0.2 0.0 0.9 0.2 0.2 0.0 8 N dxz 0.2 0.0 0.0 0.1 0.0 0.0 8 N dyz 0.2 0.1 0.0 0.0 0.0 0.0 8 N dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 8 N dxy 0.7 0.5 0.1 0.0 0.0 0.0 9 C s 4.7 1.1 10.2 0.9 0.3 0.0 9 C pz 0.1 0.1 0.1 0.2 0.2 0.0 9 C px 0.1 0.8 2.7 0.1 0.0 0.0 9 C py 0.1 0.6 0.4 0.2 0.1 0.0 9 C dz2 0.1 0.2 0.1 0.1 0.1 0.0 9 C dxz 0.5 1.2 0.2 0.1 0.0 0.0 9 C dyz 0.1 0.1 0.2 0.0 0.0 0.0 9 C dx2y2 0.0 0.8 0.7 0.0 0.2 0.0 9 C dxy 0.0 0.2 0.2 0.1 0.2 0.0 10 C s 1.3 4.5 1.1 0.8 0.7 0.0 10 C pz 0.1 0.5 0.1 0.7 0.9 0.0 10 C px 0.1 1.0 0.0 0.0 0.1 0.0 10 C py 0.1 0.1 0.0 0.1 0.2 0.0 10 C dxz 0.0 0.2 0.1 0.2 0.4 0.0 10 C dyz 0.9 0.0 2.4 0.0 0.0 0.0 10 C dx2y2 0.1 0.0 0.1 0.0 0.1 0.0 10 C dxy 0.4 0.0 0.3 0.1 0.1 0.0 11 C s 0.2 0.1 0.0 0.7 0.2 0.2 11 C pz 0.6 0.3 0.1 2.0 0.3 0.6 11 C px 0.0 0.0 0.0 0.4 0.4 0.3 11 C py 0.0 0.1 0.0 0.4 0.0 1.4 11 C dz2 0.0 0.0 0.0 0.0 0.1 0.0 11 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 11 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 11 C dxy 0.0 0.0 0.0 0.0 0.0 0.6 12 C s 0.1 0.9 0.0 0.0 0.1 0.0 12 C pz 0.1 0.8 0.0 0.0 0.0 0.3 12 C px 0.0 0.4 0.0 1.1 0.0 0.2 12 C py 0.1 0.9 0.0 0.5 0.1 3.1 12 C dxz 0.0 0.3 0.0 0.1 0.0 0.0 12 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 12 C dx2y2 0.0 0.1 0.0 0.1 0.0 0.0 12 C dxy 0.0 0.0 0.0 0.0 0.0 0.7 13 C s 0.0 0.2 0.0 0.0 0.1 1.6 13 C px 0.1 0.0 0.0 0.1 0.0 0.5 13 C py 0.0 0.0 0.0 0.0 0.0 0.1 13 C dz2 0.0 0.0 0.0 0.0 0.1 0.1 13 C dxz 0.0 0.0 0.0 0.2 0.0 0.2 13 C dyz 0.0 0.1 0.0 0.0 0.0 0.1 13 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 13 C dxy 0.0 0.1 0.0 0.0 0.0 0.7 14 C s 0.1 0.0 0.0 0.0 0.1 0.2 14 C pz 0.2 0.0 0.0 0.0 0.0 0.5 14 C px 0.4 0.0 0.0 0.2 0.1 0.0 14 C py 0.1 0.0 0.0 0.3 0.0 0.5 14 C dz2 0.0 0.0 0.0 0.2 0.4 0.1 14 C dxz 0.0 0.0 0.0 0.0 0.1 0.3 14 C dyz 0.1 0.0 0.0 0.1 0.0 0.1 14 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.1 14 C dxy 0.0 0.0 0.0 0.0 0.1 0.1 15 O s 0.2 0.0 0.0 6.7 12.7 0.3 15 O pz 0.0 0.0 0.0 0.0 0.5 4.8 15 O px 0.1 0.0 0.0 7.5 16.2 0.5 15 O py 0.1 0.0 0.0 0.3 1.6 0.5 16 O s 0.0 0.7 0.0 1.1 0.4 10.7 16 O pz 0.0 0.1 0.0 1.7 0.4 3.0 16 O px 0.0 0.0 0.0 0.5 0.4 19.7 16 O py 0.0 0.1 0.0 0.2 0.1 7.7 16 O dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 16 O dxy 0.0 0.0 0.0 0.0 0.0 0.3 17 O s 0.0 0.0 0.0 0.2 0.6 0.0 17 O pz 0.0 0.1 0.1 0.0 0.1 9.9 17 O px 0.0 0.0 0.0 0.1 0.0 0.4 17 O py 0.2 0.0 0.0 0.0 2.3 6.3 17 O dz2 0.0 0.0 0.0 0.0 0.0 0.1 18 O pz 0.0 0.5 0.1 0.6 0.2 1.8 18 O px 0.0 0.5 0.0 0.0 0.0 5.3 18 O py 0.1 0.7 0.0 0.7 0.0 0.7 19 C s 0.4 0.1 0.2 0.2 0.0 0.2 19 C pz 0.1 0.0 0.0 0.3 0.0 0.1 19 C px 0.0 0.0 0.0 0.1 0.0 0.2 19 C py 0.0 0.0 0.0 0.0 0.1 0.2 19 C dz2 0.0 0.0 0.0 0.0 0.0 1.4 19 C dxz 0.0 0.0 0.0 0.0 0.1 0.7 19 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.5 19 C dxy 0.0 0.0 0.0 0.0 0.3 0.4 20 C s 0.1 0.2 0.0 0.0 0.0 0.0 20 C dz2 0.0 0.0 0.0 0.0 0.0 0.2 20 C dxz 0.0 0.1 0.0 0.0 0.0 0.6 20 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 21 H s 0.1 0.3 0.0 0.4 0.3 0.0 21 H pz 0.1 0.0 0.0 0.0 0.4 0.0 21 H px 0.6 2.1 2.4 0.3 0.0 0.0 22 H s 0.5 0.1 0.1 0.1 0.2 0.0 22 H pz 0.6 0.2 0.1 0.1 0.1 0.0 22 H px 0.2 0.0 0.1 0.1 0.0 0.0 22 H py 0.0 0.9 0.0 0.3 0.2 0.0 23 H s 0.8 0.6 0.4 0.0 0.2 0.4 23 H pz 0.2 0.0 0.0 0.9 0.5 0.0 24 H s 0.2 1.7 0.1 1.0 0.1 0.0 24 H pz 0.0 0.1 0.0 0.8 0.2 0.0 24 H px 0.2 0.0 0.0 0.9 0.0 0.0 24 H py 0.1 0.0 0.0 0.8 0.5 0.0 25 H s 0.1 0.7 0.0 0.1 0.0 0.0 25 H pz 0.0 0.2 0.0 0.3 0.3 0.0 25 H px 0.1 0.0 0.0 0.2 0.0 0.0 25 H py 0.1 0.4 0.0 0.4 0.2 0.0 26 H s 0.1 0.3 0.2 0.5 0.0 0.3 26 H px 0.4 0.1 0.2 0.0 0.4 0.0 26 H py 0.1 0.1 0.2 0.1 0.0 0.0 27 H s 0.1 0.0 0.1 1.4 0.0 0.0 27 H pz 0.0 0.0 0.0 0.0 0.1 0.0 27 H px 0.0 0.1 0.2 0.0 0.1 0.0 27 H py 0.0 0.0 0.0 0.2 0.0 0.0 28 H s 0.0 0.1 0.2 0.8 0.0 0.0 28 H pz 0.0 0.0 0.3 0.0 0.1 0.0 28 H px 0.0 0.0 0.0 0.1 0.0 0.0 28 H py 0.0 0.2 0.0 0.0 0.3 0.0 29 H s 1.2 0.7 3.0 0.2 0.1 0.1 29 H pz 0.2 0.0 0.0 0.0 0.1 0.0 29 H px 0.9 0.6 0.2 0.0 0.3 0.0 29 H py 0.0 0.0 0.5 0.2 0.5 0.0 30 H s 0.3 0.3 1.8 0.1 0.1 0.0 30 H pz 0.1 2.2 0.0 0.4 0.1 0.0 30 H px 0.1 0.0 0.4 0.0 0.0 0.0 30 H py 0.0 0.2 0.9 0.0 0.1 0.0 31 H s 0.7 0.1 2.4 0.0 0.0 0.0 31 H pz 0.4 0.5 0.2 0.0 0.0 0.0 31 H px 0.0 1.2 0.9 0.0 0.2 0.0 31 H py 0.0 0.5 1.0 0.0 0.1 0.0 32 H s 0.1 1.5 0.0 0.1 0.0 0.0 32 H pz 0.1 0.1 0.4 0.0 0.0 0.0 32 H px 0.1 0.3 0.2 0.0 0.0 0.0 32 H py 0.7 0.0 1.8 0.0 0.0 0.0 33 H s 0.0 1.7 0.1 0.1 0.1 0.0 33 H pz 0.6 0.0 1.6 0.0 0.2 0.0 33 H px 0.3 0.0 0.2 0.5 0.6 0.0 33 H py 0.0 0.1 0.0 0.1 0.1 0.0 34 H s 0.0 1.4 0.0 0.3 0.2 0.0 34 H px 0.0 0.4 0.3 0.3 0.6 0.0 34 H py 0.9 0.0 1.5 0.1 0.1 0.0 35 H pz 0.0 0.0 0.0 0.0 0.0 0.4 35 H px 0.0 0.0 0.0 0.0 0.0 1.1 35 H py 0.1 0.0 0.0 0.0 0.5 0.3 36 H s 0.0 0.0 0.0 0.0 0.0 0.2 36 H pz 0.0 0.0 0.0 0.0 0.1 0.4 36 H px 0.0 0.0 0.0 0.0 0.1 0.4 36 H py 0.0 0.0 0.0 0.0 0.0 0.8 37 H s 0.1 0.0 0.2 0.5 0.2 0.1 37 H pz 0.0 0.0 0.0 0.0 0.1 0.9 37 H px 0.0 0.0 0.0 0.0 0.3 0.0 37 H py 0.0 0.0 0.0 0.0 0.1 0.5 38 H pz 0.0 0.1 0.0 0.0 0.0 0.1 38 H px 0.0 0.0 0.0 0.0 0.0 0.3 39 H s 0.0 0.0 0.0 0.0 0.0 0.1 39 H pz 0.0 0.0 0.0 0.0 0.0 0.5 39 H py 0.0 0.1 0.0 0.0 0.0 0.1 40 H pz 0.0 0.1 0.0 0.0 0.0 0.5 40 H py 0.0 0.1 0.0 0.1 0.0 0.0 204 205 206 207 208 209 0.94062 0.94641 0.95492 0.96648 0.97916 0.98698 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.8 0.0 0.6 0.8 0.0 0.0 0 C pz 0.1 0.0 0.1 0.1 0.1 0.0 0 C px 0.0 0.0 0.0 0.2 0.1 0.0 0 C py 0.1 0.1 0.0 0.3 0.9 0.1 0 C dz2 0.2 0.1 0.1 0.2 0.0 0.0 0 C dxz 0.0 0.0 0.0 0.1 0.0 0.1 0 C dyz 0.3 0.0 1.6 0.5 0.0 0.1 0 C dx2y2 0.2 0.0 0.0 0.1 0.0 0.0 1 C s 0.2 0.0 0.0 0.1 0.1 0.0 1 C pz 0.1 0.0 0.1 0.0 0.3 0.2 1 C px 1.6 0.4 0.0 1.5 1.5 0.1 1 C py 0.5 0.4 1.8 4.4 0.1 0.2 1 C dz2 0.3 0.1 0.0 0.3 0.0 0.0 1 C dyz 0.1 0.0 0.1 0.0 0.1 0.0 1 C dx2y2 0.1 0.1 0.2 0.7 0.0 0.0 1 C dxy 0.0 0.0 0.0 0.0 0.1 0.0 2 N s 0.6 0.9 0.1 0.1 0.2 0.3 2 N pz 1.8 0.0 7.6 2.7 0.0 0.5 2 N px 1.7 1.1 1.7 7.5 1.2 0.0 2 N py 4.5 0.3 0.0 6.7 0.9 0.0 2 N dz2 0.1 0.0 0.0 0.4 0.0 0.0 2 N dxz 0.1 0.0 0.3 0.3 0.0 0.0 2 N dyz 0.1 0.0 0.5 0.1 0.0 0.0 2 N dx2y2 0.3 0.1 0.0 0.3 0.1 0.0 3 C s 0.3 0.0 0.2 2.1 0.3 0.5 3 C pz 0.0 0.1 0.1 1.1 0.0 0.1 3 C px 0.2 0.1 1.1 0.1 0.2 0.2 3 C py 0.4 0.1 1.0 0.1 0.0 0.0 3 C dz2 0.1 0.0 1.2 1.7 0.1 0.0 3 C dxz 0.1 0.1 0.3 0.1 0.9 0.1 3 C dyz 0.2 0.0 0.1 0.0 0.1 0.0 3 C dx2y2 0.1 0.0 0.9 0.6 0.0 0.0 3 C dxy 0.6 0.1 0.1 1.1 0.1 0.1 4 C s 5.4 0.4 1.1 0.0 1.0 0.0 4 C pz 0.3 0.0 0.1 0.0 0.1 0.0 4 C px 0.0 0.0 0.2 0.0 0.2 0.2 4 C py 0.1 0.0 0.2 0.0 0.0 0.0 4 C dz2 0.0 0.1 0.0 0.2 0.0 0.0 4 C dxz 0.0 0.0 0.5 0.2 0.1 0.1 5 S s 0.0 0.1 0.1 0.0 0.3 0.0 5 S pz 1.7 0.5 0.0 0.1 0.5 0.1 5 S px 0.3 0.2 0.1 2.0 0.1 0.3 5 S py 2.3 0.4 0.3 0.1 3.6 0.9 5 S dz2 0.0 0.1 0.3 0.0 0.6 0.3 5 S dxz 0.0 0.0 0.6 0.8 2.1 0.2 5 S dyz 0.5 0.1 0.1 0.0 2.9 0.3 5 S dx2y2 1.4 0.6 0.3 2.4 0.1 0.2 5 S dxy 3.4 0.9 0.0 2.4 0.5 0.0 6 O s 2.6 0.6 0.2 0.1 2.9 0.5 6 O pz 0.5 0.4 0.3 1.1 0.0 0.1 6 O px 1.6 0.9 0.1 3.2 0.5 0.1 6 O py 2.1 0.3 0.8 0.2 2.5 0.7 6 O dx2y2 0.1 0.0 0.0 0.0 0.1 0.0 7 O s 0.5 0.0 0.2 0.4 2.9 0.3 7 O pz 0.4 0.0 0.1 0.0 3.0 0.1 7 O px 0.2 1.0 0.3 0.0 1.3 0.1 7 O py 0.6 0.2 0.1 0.5 4.1 0.1 8 N s 0.1 0.0 0.1 0.2 1.9 0.1 8 N pz 0.0 0.0 0.0 0.0 1.1 0.5 8 N px 0.1 0.0 0.1 0.6 11.0 1.5 8 N py 0.5 0.3 0.1 0.6 4.1 0.6 8 N dxz 0.1 0.1 0.0 0.2 0.3 0.0 8 N dyz 0.0 0.0 0.0 0.0 0.1 0.0 8 N dxy 0.0 0.0 0.0 0.0 0.1 0.0 9 C s 0.0 0.0 0.0 0.0 0.3 0.0 9 C px 0.1 0.0 0.0 0.1 0.1 0.0 9 C py 0.0 0.0 0.0 0.0 0.2 0.0 9 C dz2 0.0 0.1 0.0 0.0 1.4 0.1 9 C dxz 0.1 0.0 0.0 0.1 0.1 0.0 9 C dyz 0.0 0.0 0.0 0.0 0.2 0.0 9 C dx2y2 0.3 0.1 0.0 0.1 0.4 0.0 9 C dxy 0.2 0.1 0.0 0.0 1.2 0.1 10 C s 0.1 0.0 0.2 0.0 0.3 0.0 10 C pz 0.1 0.1 0.0 0.0 0.0 0.0 10 C py 0.3 0.1 0.0 0.0 0.7 0.1 10 C dxz 0.2 0.1 0.0 0.2 0.5 0.1 10 C dyz 0.0 0.0 0.0 0.0 0.2 0.0 10 C dx2y2 0.1 0.0 0.0 0.1 0.5 0.0 10 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 11 C s 0.9 0.2 0.7 0.8 0.0 1.3 11 C pz 0.1 0.6 0.8 0.6 0.0 0.0 11 C px 0.2 0.4 0.2 0.4 0.0 0.1 11 C py 0.1 0.9 0.7 0.3 0.9 3.8 11 C dz2 0.0 0.0 0.1 0.0 0.1 0.4 11 C dxz 0.0 0.0 0.0 0.0 0.3 0.1 11 C dyz 0.2 0.4 0.1 0.1 0.1 0.2 11 C dx2y2 0.1 0.1 0.1 0.0 0.0 0.0 11 C dxy 0.0 0.4 0.0 0.5 0.1 0.1 12 C s 0.1 0.7 0.5 0.4 0.1 0.5 12 C pz 0.6 0.6 0.3 0.0 0.2 0.1 12 C px 0.0 0.2 0.3 0.5 0.1 0.0 12 C py 0.7 0.3 2.8 0.3 0.3 17.8 12 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 12 C dyz 0.2 0.3 0.1 0.0 0.1 0.1 12 C dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 12 C dxy 0.0 0.3 0.1 0.1 0.0 0.0 13 C s 0.5 1.1 0.6 0.0 0.1 2.7 13 C px 0.0 0.3 0.1 0.0 0.0 0.1 13 C py 0.0 0.1 0.0 0.0 0.0 0.2 13 C dz2 0.1 0.8 0.1 0.0 0.0 1.5 13 C dxz 0.1 0.2 1.4 0.6 0.0 0.4 13 C dyz 0.3 0.2 0.1 0.0 0.1 0.0 13 C dxy 0.0 0.4 0.2 0.0 0.0 0.0 14 C s 0.1 0.0 0.8 0.2 0.0 0.0 14 C pz 0.4 0.6 0.0 0.3 0.4 0.0 14 C px 0.1 0.1 0.4 0.2 0.3 0.9 14 C py 0.0 0.1 0.5 0.0 0.0 0.3 14 C dz2 0.0 0.4 0.7 0.3 0.1 0.4 14 C dxz 0.6 0.5 0.0 0.1 0.4 0.3 14 C dyz 0.2 0.1 0.0 0.3 0.3 0.1 14 C dxy 0.0 0.3 0.1 0.1 0.0 0.2 15 O s 4.0 1.3 1.6 0.9 0.1 0.2 15 O pz 7.5 10.3 0.0 0.0 13.8 8.7 15 O px 5.3 4.5 3.0 3.0 1.6 2.8 15 O py 3.4 3.3 0.0 7.1 0.0 3.9 16 O s 0.3 7.5 2.0 0.5 0.0 2.1 16 O pz 0.0 5.0 8.2 6.6 0.3 5.7 16 O px 1.7 11.1 0.9 0.2 0.0 1.9 16 O py 0.3 4.1 1.2 0.2 0.0 1.1 16 O dz2 0.0 0.1 0.0 0.0 0.0 0.1 17 O s 0.4 0.2 0.0 0.4 0.0 0.7 17 O pz 6.3 11.7 3.1 1.1 2.1 0.2 17 O px 0.1 0.1 0.1 0.0 0.0 1.1 17 O py 0.9 2.5 1.3 1.4 0.0 10.9 17 O dxz 0.0 0.0 0.0 0.0 0.0 0.1 18 O s 0.3 0.1 1.5 0.7 0.1 3.2 18 O pz 3.1 0.0 13.9 4.5 0.3 1.7 18 O px 2.7 1.1 3.3 1.2 0.1 0.2 18 O py 0.4 0.5 1.8 0.5 0.0 0.0 18 O dxy 0.1 0.0 0.1 0.0 0.0 0.1 19 C s 0.0 0.1 0.0 0.1 0.1 2.5 19 C pz 0.0 0.0 0.0 0.0 0.3 0.2 19 C px 0.0 0.0 0.0 0.0 0.0 0.4 19 C py 0.0 0.0 0.0 0.0 0.0 0.5 19 C dz2 0.3 1.7 0.6 0.0 0.1 0.1 19 C dxz 0.4 0.8 0.1 0.1 0.2 0.1 19 C dx2y2 0.0 0.4 0.4 0.0 0.0 0.0 19 C dxy 0.1 0.1 0.3 0.1 0.0 0.4 20 C s 0.0 0.1 0.8 0.3 0.0 0.2 20 C px 0.0 0.2 0.3 0.1 0.0 0.1 20 C dz2 0.4 0.0 0.7 0.3 0.0 0.4 20 C dxz 0.7 0.3 0.5 0.2 0.0 0.2 20 C dyz 0.0 0.0 0.1 0.0 0.0 0.1 20 C dx2y2 0.2 0.0 0.2 0.1 0.0 0.3 20 C dxy 0.0 0.2 0.0 0.0 0.0 0.1 21 H s 0.1 0.1 0.2 0.5 0.1 0.1 21 H pz 0.3 0.0 0.2 0.0 0.0 0.0 21 H px 0.0 0.0 0.1 0.0 1.0 0.1 22 H s 0.0 0.0 0.2 0.3 0.0 0.0 22 H pz 0.2 0.0 0.1 0.0 0.1 0.0 22 H px 0.1 0.0 0.0 0.0 0.3 0.0 22 H py 0.4 0.0 0.0 0.7 0.0 0.0 23 H s 0.0 0.7 0.0 0.5 0.2 0.2 23 H pz 0.1 0.0 0.3 0.4 0.4 0.0 23 H px 0.1 0.0 0.9 1.1 0.0 0.1 23 H py 0.1 0.0 0.1 0.4 0.0 0.0 24 H s 0.3 0.1 1.2 0.8 0.1 0.1 24 H pz 0.3 0.0 0.6 0.5 0.0 0.0 24 H px 0.4 0.1 0.0 0.0 0.5 0.0 24 H py 0.1 0.0 0.8 1.0 0.1 0.0 25 H s 0.1 0.0 0.1 0.1 0.1 0.1 25 H pz 0.0 0.0 0.4 0.0 0.8 0.2 25 H py 0.4 0.1 0.0 1.6 0.0 0.0 26 H s 0.2 0.1 1.4 0.2 0.1 0.3 26 H px 0.0 0.1 0.3 0.2 0.2 0.1 26 H py 0.2 0.0 0.2 0.0 0.0 0.0 27 H s 0.8 0.1 0.1 0.1 0.1 0.0 27 H pz 0.0 0.0 0.1 0.1 0.0 0.0 27 H px 0.0 0.1 0.1 0.3 0.1 0.0 27 H py 0.1 0.0 0.1 0.0 0.0 0.0 28 H s 0.5 0.0 0.2 0.0 0.1 0.0 29 H s 0.2 0.0 0.0 0.2 0.3 0.0 29 H pz 0.0 0.0 0.0 0.0 0.3 0.0 29 H px 0.2 0.1 0.0 0.0 0.3 0.0 29 H py 0.2 0.1 0.1 0.1 2.2 0.2 30 H pz 0.0 0.0 0.0 0.3 0.3 0.0 30 H py 0.1 0.1 0.0 0.0 1.1 0.1 31 H pz 0.0 0.0 0.0 0.1 0.3 0.1 31 H px 0.5 0.2 0.0 0.1 0.7 0.1 31 H py 0.2 0.0 0.0 0.0 0.1 0.0 32 H pz 0.0 0.0 0.0 0.2 0.5 0.0 32 H px 0.0 0.0 0.0 0.1 0.1 0.0 32 H py 0.1 0.0 0.0 0.1 0.0 0.0 33 H s 0.2 0.1 0.0 0.0 0.3 0.1 33 H pz 0.3 0.1 0.0 0.2 0.1 0.0 33 H px 0.4 0.1 0.0 0.4 0.2 0.0 34 H px 0.3 0.1 0.0 0.2 1.0 0.1 34 H py 0.1 0.0 0.0 0.0 0.4 0.1 35 H s 0.0 0.0 0.0 0.0 0.0 0.4 35 H pz 0.0 0.3 0.1 0.0 0.1 0.1 35 H px 0.3 1.0 0.1 0.0 0.2 0.7 35 H py 0.0 0.5 0.5 0.1 0.0 0.0 36 H s 0.0 0.0 0.0 0.0 0.0 0.4 36 H pz 0.6 0.8 0.1 0.1 0.0 0.0 36 H px 0.0 0.3 0.4 0.0 0.0 0.0 36 H py 0.1 0.6 0.3 0.0 0.0 0.1 37 H s 0.0 0.1 0.0 0.0 0.5 0.1 37 H pz 0.1 1.0 0.5 0.0 0.0 0.0 37 H px 0.3 0.0 0.1 0.1 0.0 0.1 37 H py 0.1 0.7 0.3 0.0 0.0 0.0 38 H s 0.0 0.0 0.1 0.1 0.0 0.0 38 H pz 0.4 0.0 0.9 0.4 0.0 0.9 38 H px 0.3 0.6 0.0 0.0 0.0 0.0 38 H py 0.2 0.0 0.2 0.1 0.0 0.2 39 H s 0.0 0.0 0.2 0.1 0.0 0.0 39 H pz 0.4 0.2 0.5 0.2 0.0 0.1 39 H px 0.1 0.0 0.1 0.0 0.0 0.5 39 H py 0.3 0.1 0.2 0.1 0.0 0.4 40 H s 0.0 0.0 0.3 0.1 0.0 0.1 40 H pz 0.5 0.1 0.4 0.1 0.0 0.1 40 H py 0.0 0.1 0.1 0.0 0.0 0.0 210 211 212 213 214 215 0.99913 1.02084 1.02683 1.03607 1.04102 1.05024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.2 0.1 0.0 0.0 0.0 0 C px 0.2 1.0 0.0 2.0 0.3 0.1 0 C py 0.5 0.9 0.1 0.3 0.1 0.1 0 C dxz 0.2 0.1 0.0 0.0 0.0 0.1 0 C dyz 0.0 0.0 0.0 0.0 0.2 0.0 0 C dx2y2 0.0 0.3 0.0 0.1 0.0 0.0 0 C dxy 0.0 0.1 0.0 0.2 0.0 0.0 1 C s 0.0 0.7 0.1 0.1 0.1 0.0 1 C pz 0.1 0.0 0.0 0.1 0.0 0.0 1 C px 0.7 1.3 0.8 0.1 0.1 0.0 1 C py 0.1 1.8 1.0 2.6 0.5 0.8 1 C dz2 0.0 0.6 0.0 0.3 0.1 0.0 1 C dyz 0.2 0.2 0.2 0.0 0.0 0.1 1 C dx2y2 0.0 0.1 0.0 0.0 0.1 0.1 1 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 2 N s 0.9 0.7 0.0 0.4 0.2 0.1 2 N pz 0.0 0.3 0.3 0.7 0.0 0.3 2 N px 0.1 0.2 0.1 0.8 0.2 0.0 2 N py 0.9 0.2 0.3 3.3 0.8 0.0 2 N dz2 0.1 0.0 0.1 0.0 0.1 0.0 2 N dxz 0.0 0.0 0.0 0.1 0.0 0.0 2 N dx2y2 0.0 0.2 0.0 0.5 0.0 0.0 2 N dxy 0.0 0.0 0.0 0.2 0.1 0.0 3 C s 0.6 0.1 0.1 1.2 0.8 0.4 3 C pz 0.4 0.1 0.1 0.2 0.0 0.0 3 C py 0.0 0.0 0.0 0.8 0.2 0.0 3 C dz2 0.0 0.2 0.0 0.5 0.0 0.0 3 C dxz 0.1 0.1 0.1 1.1 0.0 0.0 3 C dyz 0.0 0.0 0.0 0.8 0.0 0.0 3 C dxy 0.2 0.0 0.0 0.1 0.1 0.0 4 C s 0.2 0.2 0.2 1.0 0.4 0.0 4 C pz 0.1 0.1 0.0 0.1 0.1 0.0 4 C py 0.0 0.0 0.1 0.5 0.1 0.0 4 C dxz 0.1 0.0 0.1 0.0 0.0 0.0 5 S s 0.6 2.7 1.5 0.9 0.5 0.3 5 S pz 0.1 1.9 2.2 0.0 0.0 0.7 5 S px 0.0 1.3 0.1 3.6 0.2 0.0 5 S py 0.7 3.3 0.4 0.1 1.3 0.0 5 S dz2 0.0 9.4 0.9 1.6 0.7 0.2 5 S dxz 0.4 0.5 1.0 0.5 1.0 0.4 5 S dyz 0.4 0.9 0.2 0.6 2.4 0.2 5 S dx2y2 0.0 0.1 0.1 0.1 0.4 0.0 5 S dxy 0.1 0.6 0.1 0.6 0.0 0.3 6 O s 0.7 0.7 0.3 3.0 5.0 0.4 6 O pz 0.3 4.0 8.6 0.2 25.9 0.3 6 O px 0.0 0.0 0.1 0.2 1.3 0.0 6 O py 0.9 0.0 0.0 13.3 3.1 1.4 7 O s 0.0 0.2 3.7 0.6 3.9 0.0 7 O pz 0.2 0.9 11.8 1.9 7.0 0.5 7 O px 0.8 10.5 0.9 10.9 2.1 1.0 7 O py 0.0 10.9 0.4 0.4 1.2 1.9 7 O dz2 0.0 0.2 0.2 0.0 0.0 0.0 7 O dxz 0.0 0.2 0.1 0.0 0.0 0.0 8 N s 0.2 1.0 0.3 1.1 1.2 0.0 8 N pz 1.9 1.8 6.6 2.4 0.1 0.6 8 N px 4.2 0.5 3.1 0.3 0.0 0.2 8 N py 0.7 0.1 0.5 0.7 0.3 0.0 8 N dz2 0.0 0.0 0.1 0.2 0.0 0.0 8 N dxz 0.1 0.0 0.0 0.1 0.0 0.0 8 N dyz 0.2 0.3 0.2 0.1 0.2 0.0 8 N dx2y2 0.0 0.3 0.1 0.0 0.1 0.0 8 N dxy 0.2 0.2 1.1 0.4 0.0 0.2 9 C s 0.2 0.3 0.1 0.4 0.0 0.0 9 C pz 0.1 0.1 0.5 0.0 0.2 0.0 9 C px 0.1 0.6 0.2 0.0 0.1 0.0 9 C py 0.0 0.2 0.2 0.1 0.0 0.0 9 C dz2 0.3 0.0 0.1 0.1 0.1 0.1 9 C dxz 0.1 0.7 1.2 0.2 0.0 0.0 9 C dyz 0.1 0.1 0.3 0.0 0.0 0.0 9 C dx2y2 0.0 0.5 0.6 0.6 0.2 0.0 9 C dxy 0.3 0.0 0.0 0.3 0.0 0.0 10 C s 0.3 2.8 6.0 0.7 0.2 1.0 10 C pz 0.1 0.1 0.4 0.3 0.0 0.0 10 C px 0.0 0.4 0.1 0.0 0.3 0.1 10 C py 0.3 0.0 0.2 0.2 0.0 0.0 10 C dxz 0.3 0.1 0.6 0.1 0.0 0.0 10 C dyz 0.0 0.0 0.0 0.1 0.0 0.0 10 C dx2y2 0.2 0.3 0.2 0.0 0.2 0.0 11 C s 0.4 0.1 0.1 0.5 0.7 0.4 11 C pz 0.1 0.0 0.0 0.0 0.0 0.3 11 C px 0.3 0.0 0.1 0.1 0.1 0.0 11 C py 0.0 2.1 3.9 1.4 2.3 0.9 11 C dxz 0.7 0.0 0.0 0.0 0.0 0.0 11 C dyz 0.9 0.7 0.3 0.6 0.7 0.0 11 C dxy 0.1 0.0 0.0 0.1 0.2 0.2 12 C s 0.1 0.5 0.5 0.3 0.5 0.1 12 C pz 0.0 0.0 0.1 0.0 0.1 0.4 12 C px 0.0 0.4 0.5 0.0 0.2 0.6 12 C py 2.8 0.2 0.8 2.9 2.4 0.0 12 C dyz 0.8 0.7 0.4 0.4 0.8 0.0 12 C dxy 0.0 0.0 0.0 0.0 0.0 0.3 13 C s 0.3 0.1 0.2 0.6 0.3 0.1 13 C pz 0.1 0.5 0.3 0.1 0.2 0.3 13 C px 0.0 0.0 0.1 0.1 0.1 0.5 13 C py 0.1 0.2 0.2 0.1 0.0 0.9 13 C dz2 0.1 0.1 0.1 0.3 0.2 0.0 13 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 13 C dyz 0.4 0.5 0.4 0.2 0.4 0.0 13 C dx2y2 0.0 0.1 0.1 0.0 0.0 0.2 13 C dxy 0.0 0.1 0.1 0.0 0.1 0.3 14 C s 0.2 0.6 0.7 1.4 1.1 0.8 14 C pz 1.6 0.0 0.7 0.0 0.1 0.2 14 C px 0.2 0.4 0.1 0.2 0.8 0.5 14 C py 0.1 0.1 0.2 0.2 0.0 0.0 14 C dz2 0.2 0.0 0.0 0.1 0.0 0.0 14 C dxz 0.8 0.0 0.0 0.0 0.0 0.0 14 C dyz 1.3 0.3 0.0 0.4 0.2 0.0 14 C dx2y2 0.1 0.0 0.0 0.0 0.1 0.0 15 O s 0.1 0.0 0.0 0.0 0.0 0.0 15 O pz 30.4 0.7 2.3 0.0 0.1 0.0 15 O px 0.1 1.0 0.6 1.0 2.5 2.1 15 O py 0.4 0.1 0.1 0.0 0.1 0.4 15 O dx2y2 0.0 0.1 0.1 0.1 0.2 0.2 16 O s 0.2 0.3 0.1 0.2 0.0 0.1 16 O pz 8.2 3.6 2.7 1.6 2.9 2.0 16 O px 0.2 0.8 1.2 0.1 0.4 14.1 16 O py 0.6 0.6 0.1 0.6 0.9 5.1 16 O dxy 0.0 0.0 0.0 0.1 0.1 0.1 17 O s 0.4 0.4 0.0 0.6 0.6 0.9 17 O pz 12.2 0.1 3.2 0.0 0.1 0.7 17 O px 0.0 0.0 0.0 0.2 0.1 0.1 17 O py 3.2 1.1 0.1 3.0 2.6 2.6 17 O dx2y2 0.0 0.1 0.0 0.1 0.1 0.1 18 O s 0.4 0.7 0.3 0.5 0.7 0.1 18 O pz 0.1 2.3 0.8 0.1 0.7 0.1 18 O px 0.0 0.8 1.5 0.2 0.5 10.3 18 O py 0.0 0.2 0.0 0.0 0.3 10.8 18 O dx2y2 0.0 0.0 0.1 0.0 0.0 0.5 19 C s 0.1 0.0 0.6 0.4 0.7 0.5 19 C pz 0.1 0.2 0.0 0.1 0.1 0.1 19 C px 0.1 0.0 0.0 0.0 0.1 0.1 19 C py 0.1 0.1 0.1 0.0 0.0 0.0 19 C dz2 0.5 0.2 1.0 0.3 0.5 0.0 19 C dxz 0.9 0.2 1.0 0.1 0.3 0.0 19 C dx2y2 0.0 0.1 0.1 0.1 0.1 0.0 19 C dxy 0.2 0.0 0.0 0.2 0.1 0.1 20 C s 0.0 0.5 0.3 0.1 0.3 0.5 20 C px 0.0 0.1 0.1 0.0 0.0 0.6 20 C dz2 0.0 0.2 0.2 0.1 0.3 0.3 20 C dxz 0.0 0.2 0.5 0.1 0.3 4.6 20 C dyz 0.0 0.0 0.0 0.0 0.0 1.7 20 C dx2y2 0.0 0.0 0.0 0.0 0.1 0.7 20 C dxy 0.1 0.0 0.1 0.0 0.0 3.1 21 H s 0.0 0.4 0.1 0.4 0.1 0.1 21 H pz 0.1 0.3 0.3 0.1 0.0 0.2 21 H px 0.1 0.1 0.1 0.2 0.0 0.0 21 H py 0.0 0.1 0.0 0.0 0.0 0.0 22 H s 0.1 0.1 0.0 0.1 0.0 0.0 22 H pz 0.0 0.0 0.0 0.1 0.1 0.0 22 H px 0.0 0.0 0.1 0.2 0.0 0.1 22 H py 0.0 0.1 0.1 0.1 0.0 0.0 23 H s 0.8 0.0 0.1 0.4 0.2 0.0 23 H pz 0.1 0.1 0.0 1.0 0.0 0.0 23 H px 0.0 0.0 0.0 0.3 0.0 0.0 24 H s 0.1 0.0 0.3 0.6 0.3 0.1 24 H pz 0.0 0.1 0.0 0.0 0.1 0.0 24 H px 0.1 0.0 0.1 0.6 0.1 0.0 24 H py 0.0 0.2 0.1 0.0 0.0 0.0 25 H s 0.1 0.0 0.0 0.2 0.1 0.0 25 H pz 0.1 0.1 0.0 1.4 0.0 0.0 25 H py 0.1 0.0 0.0 0.2 0.0 0.0 26 H s 0.1 0.1 0.2 0.2 0.0 0.0 26 H px 0.2 0.1 0.1 0.1 0.1 0.0 26 H py 0.0 0.1 0.0 0.4 0.1 0.0 27 H s 0.0 0.0 0.0 0.1 0.0 0.0 28 H s 0.0 0.0 0.0 0.2 0.1 0.0 28 H py 0.1 0.0 0.0 0.2 0.0 0.0 29 H s 0.1 0.1 1.1 0.2 0.4 0.1 29 H pz 0.0 0.0 0.1 0.3 0.1 0.0 29 H px 0.0 0.5 0.6 0.7 0.5 0.0 29 H py 0.4 0.0 0.0 0.9 0.7 0.0 30 H pz 0.1 0.2 0.4 0.0 0.1 0.0 30 H py 0.3 0.0 0.0 0.4 0.1 0.0 31 H pz 0.2 0.2 0.7 0.2 0.1 0.1 31 H px 0.0 0.6 0.4 0.3 0.3 0.0 31 H py 0.0 0.2 0.1 0.0 0.1 0.0 32 H s 0.1 0.2 0.4 0.0 0.1 0.1 32 H pz 0.2 0.5 0.2 0.0 0.1 0.0 32 H py 0.1 0.0 0.0 0.1 0.1 0.0 33 H s 0.1 0.0 0.2 0.6 0.2 0.0 33 H px 0.1 0.1 0.2 0.0 0.1 0.0 34 H s 0.0 0.3 0.6 0.1 0.0 0.1 34 H pz 0.0 0.0 0.2 0.0 0.0 0.0 34 H px 0.4 0.0 0.3 0.1 0.0 0.0 34 H py 0.1 0.0 0.1 0.0 0.1 0.0 35 H s 0.0 0.0 0.0 0.1 0.1 0.1 35 H pz 0.1 0.1 0.3 0.1 0.2 0.0 35 H px 0.2 0.4 0.9 0.4 0.8 0.1 35 H py 0.0 0.1 0.0 0.3 0.2 0.1 36 H pz 1.0 0.0 0.8 0.0 0.1 0.1 36 H px 0.1 0.0 0.1 0.1 0.1 0.0 36 H py 0.3 0.0 0.4 0.1 0.2 0.0 37 H s 0.3 0.7 0.4 0.1 0.1 0.1 37 H pz 0.1 0.1 0.2 0.1 0.1 0.0 37 H px 0.2 0.0 0.2 0.0 0.0 0.0 37 H py 0.1 0.1 0.4 0.1 0.2 0.0 38 H s 0.0 0.1 0.1 0.0 0.1 0.0 38 H pz 0.1 0.1 0.1 0.1 0.3 0.0 38 H px 0.1 0.1 0.2 0.0 0.0 2.9 38 H py 0.0 0.0 0.1 0.0 0.1 0.0 39 H pz 0.0 0.3 0.5 0.1 0.2 4.5 39 H px 0.1 0.0 0.0 0.0 0.1 2.0 40 H pz 0.0 0.1 0.2 0.0 0.1 2.8 40 H px 0.0 0.0 0.0 0.0 0.0 0.1 40 H py 0.0 0.0 0.1 0.0 0.0 2.9 216 217 218 219 220 221 1.05664 1.06979 1.07703 1.08912 1.10129 1.11211 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.5 0.2 0.0 2.1 0.1 2.1 0 C pz 0.0 0.1 0.0 0.2 0.0 0.2 0 C px 0.3 0.2 0.4 1.6 0.1 1.7 0 C py 0.7 0.1 0.3 1.2 0.1 2.5 0 C dz2 0.0 0.1 0.0 0.1 0.0 0.0 0 C dxz 0.6 0.7 0.0 0.6 0.0 2.2 0 C dyz 0.0 0.2 0.0 0.5 0.0 0.0 0 C dx2y2 0.0 0.1 0.0 0.3 0.0 0.0 0 C dxy 0.0 0.0 0.0 0.8 0.0 0.1 1 C s 0.0 0.5 0.0 0.3 0.3 0.6 1 C pz 0.1 0.0 0.0 0.2 0.1 0.0 1 C px 0.0 0.1 0.1 0.3 0.0 0.2 1 C py 5.7 3.7 0.3 0.7 0.3 1.7 1 C dz2 0.0 0.1 0.0 0.2 0.2 0.3 1 C dxz 0.1 0.0 0.0 0.0 0.0 0.7 1 C dyz 0.6 0.1 0.0 0.2 0.0 0.5 1 C dx2y2 0.9 0.8 0.0 0.1 0.1 0.2 1 C dxy 0.0 0.4 0.0 0.0 0.0 0.0 2 N s 2.6 0.1 0.1 7.1 0.1 0.6 2 N pz 1.3 3.2 0.2 1.9 0.2 0.1 2 N px 0.4 1.7 0.0 5.5 0.9 1.4 2 N py 0.5 3.7 0.1 0.4 0.1 4.1 2 N dz2 0.5 0.0 0.0 1.3 0.1 0.8 2 N dxz 0.2 0.5 0.1 0.1 0.0 0.0 2 N dyz 0.0 0.1 0.0 0.2 0.0 0.0 2 N dx2y2 0.3 0.1 0.0 0.4 0.0 0.2 2 N dxy 0.0 0.0 0.0 0.6 0.0 0.2 3 C s 2.1 4.0 0.6 1.1 0.4 3.8 3 C pz 0.1 0.3 0.0 0.2 0.0 0.1 3 C px 0.1 0.1 0.0 0.3 0.0 0.1 3 C py 0.3 1.6 0.0 0.4 0.2 0.1 3 C dz2 0.3 0.5 0.0 0.5 0.3 0.8 3 C dxz 0.6 0.4 0.0 2.1 0.2 0.2 3 C dyz 0.0 0.8 0.0 0.5 0.1 0.0 3 C dx2y2 0.1 0.1 0.0 0.0 0.0 0.2 3 C dxy 0.1 0.0 0.0 0.1 0.0 0.4 4 C s 0.9 7.8 0.1 4.8 1.0 0.2 4 C pz 0.2 0.2 0.0 0.1 0.2 0.0 4 C px 0.3 0.5 0.0 0.1 0.0 0.2 4 C py 0.0 1.6 0.0 0.7 0.1 0.2 4 C dz2 0.3 0.3 0.0 0.2 0.0 0.6 4 C dxz 0.2 0.8 0.0 0.6 0.0 1.1 4 C dyz 0.1 0.1 0.0 0.4 0.0 0.6 4 C dx2y2 0.0 0.3 0.0 0.1 0.0 0.4 4 C dxy 0.3 0.0 0.0 0.6 0.0 0.0 5 S s 2.7 0.2 0.1 1.6 0.0 0.1 5 S pz 1.7 0.4 0.2 0.0 0.0 2.4 5 S px 0.0 2.7 0.4 1.3 0.7 2.4 5 S py 0.1 0.0 0.0 0.6 0.0 0.1 5 S dz2 1.2 0.1 0.0 0.1 0.3 2.0 5 S dxz 1.5 2.2 0.0 0.5 0.2 0.1 5 S dyz 0.8 0.2 0.0 0.1 0.2 1.9 5 S dx2y2 0.4 1.3 0.0 0.2 0.2 0.5 5 S dxy 1.0 0.0 0.3 0.5 0.0 0.1 6 O s 1.8 0.0 0.0 0.1 0.0 0.1 6 O pz 1.0 2.6 1.1 2.3 0.2 2.2 6 O px 0.2 0.0 0.4 9.3 0.0 1.5 6 O py 14.3 0.0 0.1 4.1 0.1 1.3 6 O dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 7 O s 2.6 0.7 0.1 0.0 0.0 1.8 7 O pz 0.2 0.0 0.0 3.6 0.2 10.7 7 O px 3.4 17.1 0.0 2.2 1.5 0.4 7 O py 12.5 0.1 0.0 2.9 0.1 1.8 7 O dz2 0.1 0.0 0.0 0.1 0.0 0.0 8 N s 0.0 0.1 0.1 0.6 0.0 1.1 8 N pz 0.7 0.2 0.2 0.9 0.1 0.7 8 N px 0.5 1.0 0.0 0.1 0.2 0.5 8 N py 0.5 2.7 0.2 0.8 1.2 3.5 8 N dxz 0.3 0.3 0.0 0.3 0.2 1.5 8 N dyz 0.1 0.2 0.0 0.0 0.0 0.0 8 N dxy 0.4 0.1 0.0 0.0 0.0 0.0 9 C s 0.2 0.0 0.1 0.5 0.0 0.4 9 C pz 0.0 0.2 0.0 0.0 0.1 0.1 9 C px 0.2 0.0 0.0 0.0 0.0 0.0 9 C py 0.0 0.0 0.0 0.2 0.0 0.0 9 C dz2 0.5 0.0 0.0 0.0 0.0 0.4 9 C dxz 0.0 0.0 0.0 0.1 0.1 1.4 9 C dyz 0.1 0.0 0.0 0.1 0.0 0.9 9 C dx2y2 0.2 0.0 0.0 0.1 0.1 0.5 9 C dxy 0.4 0.0 0.0 0.0 0.0 0.0 10 C s 2.8 0.4 0.1 0.0 0.0 0.5 10 C pz 0.0 0.1 0.0 0.0 0.0 0.2 10 C px 0.4 0.1 0.0 0.0 0.0 0.1 10 C py 0.0 0.0 0.0 0.2 0.0 0.1 10 C dz2 0.0 0.0 0.0 0.0 0.0 0.3 10 C dxz 0.0 0.0 0.0 0.3 0.0 0.0 10 C dyz 0.0 0.0 0.0 0.0 0.0 0.5 10 C dx2y2 0.1 0.1 0.0 0.4 0.0 0.0 10 C dxy 0.0 0.0 0.0 0.2 0.0 0.4 11 C s 0.2 0.1 2.1 0.1 0.3 0.0 11 C pz 0.1 0.3 1.1 0.0 0.1 0.0 11 C px 0.0 0.2 0.0 0.3 0.3 0.0 11 C py 0.7 1.4 0.1 1.2 4.2 0.0 11 C dyz 0.0 0.2 1.0 0.0 0.3 0.0 11 C dxy 0.1 0.7 0.2 0.0 1.3 0.0 12 C s 0.0 0.6 0.4 0.3 1.0 0.2 12 C pz 0.0 0.0 0.8 0.1 0.5 0.1 12 C px 0.2 0.3 0.1 0.0 0.5 0.0 12 C py 0.1 0.2 2.5 0.1 0.0 0.1 12 C dz2 0.0 0.0 0.1 0.0 0.2 0.0 12 C dyz 0.0 0.2 1.0 0.1 0.0 0.0 12 C dxy 0.0 0.2 0.0 0.0 0.4 0.0 13 C s 0.0 0.0 0.9 0.1 0.3 0.0 13 C pz 0.0 0.0 2.8 0.1 0.7 0.0 13 C px 0.0 0.2 0.4 0.0 0.4 0.0 13 C py 0.1 0.1 0.3 0.1 3.3 0.5 13 C dz2 0.0 0.0 0.2 0.0 0.5 0.0 13 C dyz 0.0 0.1 0.6 0.0 0.0 0.0 13 C dx2y2 0.0 0.0 0.0 0.0 0.3 0.1 14 C s 0.3 0.1 1.3 0.1 0.3 0.0 14 C pz 0.0 0.1 0.8 0.0 0.1 0.0 14 C px 0.1 0.3 1.1 0.0 0.0 0.0 14 C py 0.0 0.0 0.5 0.3 0.0 0.0 14 C dz2 0.0 0.1 0.4 0.0 0.0 0.0 14 C dxz 0.0 0.0 0.0 0.2 0.0 0.1 14 C dyz 0.0 0.0 0.6 0.0 0.2 0.0 14 C dx2y2 0.0 0.0 0.4 0.0 0.1 0.0 14 C dxy 0.0 0.0 0.1 0.0 0.1 0.0 15 O s 0.1 0.3 0.1 0.1 0.5 0.0 15 O pz 0.3 0.5 0.0 2.7 0.1 1.6 15 O px 0.6 0.2 5.5 0.0 0.1 0.2 15 O py 0.1 2.9 0.0 0.3 4.5 0.1 15 O dx2y2 0.1 0.1 0.3 0.1 0.0 0.0 15 O dxy 0.0 0.0 0.2 0.1 0.0 0.0 16 O s 0.0 0.0 0.2 0.1 0.8 0.0 16 O pz 0.1 0.0 18.4 2.0 4.0 0.1 16 O px 1.2 0.4 2.0 0.0 5.7 0.5 16 O py 0.9 0.4 0.3 0.1 24.8 3.0 16 O dxz 0.0 0.0 0.1 0.0 0.0 0.0 16 O dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 16 O dxy 0.0 0.0 0.2 0.0 0.5 0.0 17 O s 0.1 0.0 3.1 0.0 0.4 0.0 17 O pz 0.2 0.2 3.6 0.0 0.0 0.0 17 O px 0.0 0.1 0.4 0.1 0.3 0.0 17 O py 1.3 0.0 8.1 0.0 0.0 0.0 17 O dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 18 O s 0.0 0.1 0.4 0.1 5.1 0.0 18 O pz 0.0 0.1 4.3 0.1 2.8 0.0 18 O px 0.8 0.2 0.1 0.0 0.0 0.0 18 O py 1.1 1.1 11.1 0.2 5.9 0.8 18 O dz2 0.0 0.0 0.1 0.0 0.1 0.0 18 O dxy 0.0 0.0 0.2 0.0 0.6 0.0 19 C s 1.1 0.0 2.2 0.0 0.0 0.2 19 C px 0.0 0.0 0.2 0.0 0.0 0.0 19 C py 0.2 0.0 0.0 0.0 0.0 0.1 19 C dz2 0.1 0.2 0.2 0.0 0.1 0.0 19 C dxz 0.0 0.1 0.7 0.0 0.0 0.0 19 C dxy 0.0 0.0 0.2 0.0 0.1 0.0 20 C s 0.0 0.0 0.6 0.1 0.4 0.0 20 C pz 0.0 0.0 0.0 0.0 0.1 0.0 20 C dz2 0.0 0.3 0.0 0.0 0.7 0.0 20 C dxz 0.3 0.4 1.3 0.0 0.5 0.0 20 C dyz 0.2 0.3 0.3 0.0 1.9 0.1 20 C dx2y2 0.1 0.2 0.1 0.0 0.8 0.0 20 C dxy 0.3 0.1 0.6 0.0 1.5 0.1 21 H s 0.8 0.2 0.1 0.7 0.0 0.6 21 H pz 1.0 0.0 0.0 0.1 0.2 0.5 21 H px 0.7 0.4 0.0 0.1 0.0 0.0 21 H py 0.0 0.0 0.0 0.2 0.0 0.0 22 H s 0.0 0.3 0.1 0.2 0.1 0.2 22 H pz 0.4 0.1 0.0 1.0 0.0 0.7 22 H px 1.2 0.0 0.0 2.6 0.1 0.3 22 H py 0.0 0.8 0.1 0.0 0.0 1.0 23 H s 0.2 0.7 0.0 0.2 0.1 0.1 23 H pz 0.4 0.7 0.2 1.9 0.3 0.3 23 H px 0.1 0.1 0.0 0.0 0.0 0.2 23 H py 0.0 0.2 0.0 0.2 0.1 0.0 24 H s 0.2 0.6 0.0 0.0 0.1 0.1 24 H pz 0.6 0.0 0.0 0.2 0.0 0.1 24 H px 0.0 0.0 0.1 0.2 0.0 0.0 24 H py 0.4 0.0 0.0 0.1 0.0 0.1 25 H s 0.3 0.5 0.0 0.1 0.0 0.5 25 H pz 0.3 1.3 0.0 1.1 0.1 0.0 25 H py 0.0 0.5 0.0 0.2 0.3 0.5 26 H s 0.1 0.8 0.0 0.2 0.2 0.0 26 H pz 0.0 0.1 0.0 0.0 0.0 0.2 26 H px 0.0 0.0 0.0 0.3 0.1 1.2 26 H py 0.0 0.1 0.0 0.6 0.2 0.1 27 H s 0.0 0.7 0.0 0.3 0.1 0.0 27 H pz 0.2 0.5 0.0 0.0 0.0 0.8 27 H px 0.5 0.1 0.0 1.0 0.0 0.0 27 H py 0.0 0.0 0.0 0.1 0.0 0.2 28 H s 0.1 1.0 0.0 0.3 0.1 0.0 28 H pz 0.8 0.7 0.0 0.4 0.0 0.3 28 H px 0.0 0.4 0.0 0.1 0.0 0.2 28 H py 0.2 1.7 0.0 0.0 0.0 1.2 29 H s 0.0 0.2 0.0 0.0 0.1 0.2 29 H pz 0.0 0.1 0.0 0.0 0.0 0.3 29 H px 0.3 0.3 0.0 0.2 0.0 0.2 29 H py 0.2 0.4 0.0 0.0 0.1 0.7 30 H pz 0.0 0.2 0.0 0.0 0.2 1.8 30 H py 0.5 0.0 0.0 0.0 0.0 0.1 31 H pz 0.1 0.2 0.0 0.1 0.0 1.2 31 H px 0.1 0.0 0.0 0.0 0.0 0.3 32 H s 0.4 0.1 0.0 0.0 0.0 0.0 32 H pz 0.0 0.0 0.0 0.0 0.0 0.5 32 H px 0.0 0.1 0.0 0.0 0.0 0.4 32 H py 0.0 0.0 0.0 0.0 0.0 0.6 33 H s 0.1 0.0 0.0 0.2 0.0 0.3 33 H pz 0.0 0.0 0.0 0.3 0.0 0.1 33 H px 0.1 0.0 0.1 1.8 0.0 0.0 34 H s 0.3 0.1 0.0 0.0 0.0 0.0 34 H px 0.0 0.0 0.0 0.4 0.0 0.4 34 H py 0.0 0.0 0.0 0.2 0.0 0.6 35 H s 0.1 0.0 0.3 0.0 0.0 0.0 35 H px 0.1 0.1 0.0 0.0 0.0 0.0 35 H py 0.0 0.1 0.1 0.0 0.1 0.0 36 H s 0.0 0.0 0.2 0.0 0.0 0.0 36 H pz 0.0 0.1 0.8 0.0 0.0 0.1 36 H px 0.0 0.0 0.0 0.0 0.2 0.0 36 H py 0.0 0.1 0.1 0.0 0.0 0.0 37 H s 0.5 0.0 0.1 0.0 0.0 0.5 37 H pz 0.0 0.0 0.2 0.0 0.1 0.0 37 H px 0.0 0.0 0.4 0.0 0.0 0.0 38 H pz 0.0 0.4 0.0 0.0 1.0 0.1 38 H px 0.3 0.0 0.7 0.0 0.3 0.1 38 H py 0.0 0.2 0.0 0.0 0.9 0.0 39 H pz 0.4 0.0 0.4 0.0 0.0 0.0 39 H px 0.3 0.2 0.1 0.0 0.8 0.0 39 H py 0.0 0.2 0.2 0.0 0.5 0.0 40 H pz 0.2 0.4 1.1 0.0 1.0 0.0 40 H px 0.0 0.0 0.1 0.0 0.2 0.0 40 H py 0.3 0.2 1.2 0.0 1.7 0.2 222 223 224 225 226 227 1.12008 1.13707 1.14451 1.15166 1.15571 1.17320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.0 0.1 0.1 0.0 0.1 0 C pz 0.0 0.0 0.0 0.1 0.1 0.0 0 C px 1.5 0.0 0.1 0.7 0.2 0.6 0 C py 2.2 0.1 0.2 0.2 0.1 0.9 0 C dxz 0.1 0.3 0.1 2.6 1.0 0.0 0 C dyz 0.2 0.1 0.3 0.2 0.3 0.2 0 C dxy 0.2 0.0 0.1 0.0 0.0 0.0 1 C s 0.3 0.0 0.3 0.5 0.3 0.3 1 C pz 0.0 0.0 0.1 0.0 0.0 0.2 1 C px 0.2 0.0 0.0 0.0 0.1 0.1 1 C py 1.6 0.1 0.2 0.7 0.7 1.0 1 C dz2 0.1 0.0 0.0 0.0 0.1 0.2 1 C dxz 0.0 0.0 0.2 0.3 0.1 0.1 1 C dyz 0.8 0.0 0.1 2.2 0.5 0.3 1 C dx2y2 0.3 0.0 0.0 0.0 0.0 0.2 1 C dxy 0.1 0.0 0.0 0.2 0.3 0.0 2 N s 5.0 0.1 0.0 0.3 1.0 0.1 2 N pz 0.4 0.1 0.5 1.7 0.4 0.1 2 N px 0.5 0.0 0.0 0.0 0.6 0.2 2 N py 2.5 0.0 0.0 0.0 0.0 1.1 2 N dxz 0.0 0.0 0.0 0.5 0.2 0.3 2 N dyz 0.0 0.0 0.2 0.2 0.3 0.6 2 N dx2y2 1.7 0.0 0.0 0.0 0.0 0.3 2 N dxy 0.8 0.0 0.0 0.0 0.0 0.1 3 C s 0.1 0.6 0.4 0.1 0.0 0.2 3 C pz 0.1 0.0 0.0 0.2 0.0 0.0 3 C py 0.4 0.0 0.0 0.2 0.1 0.0 3 C dxz 0.7 0.0 0.2 0.0 0.2 0.6 3 C dyz 0.6 0.0 0.0 0.2 0.1 0.3 3 C dx2y2 0.1 0.0 0.0 0.2 0.1 0.1 3 C dxy 0.2 0.0 0.2 0.1 0.4 0.6 4 C s 1.6 0.0 0.2 0.1 0.2 0.2 4 C pz 0.0 0.0 0.0 0.4 0.1 0.0 4 C py 0.6 0.0 0.0 0.1 0.0 0.0 4 C dz2 0.0 0.1 0.0 1.2 0.5 0.1 4 C dxz 0.0 0.4 0.0 4.5 1.7 0.3 4 C dyz 0.0 0.2 0.0 1.3 0.6 0.1 4 C dx2y2 0.7 0.0 0.0 0.0 0.0 0.2 4 C dxy 0.3 0.0 0.0 0.4 0.2 0.1 5 S s 0.3 0.0 1.5 0.5 0.4 3.1 5 S pz 5.0 0.2 0.0 0.7 0.3 1.4 5 S px 2.5 0.0 0.1 2.6 2.7 0.1 5 S py 0.1 0.0 1.5 0.0 1.5 2.1 5 S dz2 0.3 0.0 1.2 1.2 0.0 0.1 5 S dxz 1.2 0.1 0.1 0.2 0.8 0.9 5 S dyz 0.0 0.0 0.1 0.1 0.3 0.6 5 S dx2y2 2.1 0.0 0.7 0.0 0.8 1.9 5 S dxy 1.9 0.0 0.0 0.1 0.6 0.1 6 O s 1.1 0.0 0.0 0.0 0.1 0.9 6 O pz 9.0 0.1 1.8 0.7 1.8 7.2 6 O px 0.7 0.4 4.0 0.2 0.1 2.3 6 O py 2.9 0.0 0.3 2.6 4.8 0.3 6 O dyz 0.0 0.0 0.1 0.0 0.0 0.7 6 O dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 7 O s 1.2 0.0 0.0 1.8 0.1 0.2 7 O pz 11.7 0.0 0.0 5.2 1.2 1.5 7 O px 1.3 0.9 0.9 3.7 4.2 0.2 7 O py 5.9 0.3 1.9 0.1 0.5 7.4 7 O dz2 0.1 0.0 0.0 0.0 0.1 0.0 7 O dxz 0.0 0.0 0.2 0.0 0.0 0.0 8 N s 0.5 0.0 6.6 0.9 0.1 12.5 8 N pz 0.1 0.0 5.9 0.0 3.1 0.2 8 N px 0.2 0.0 0.1 1.7 1.2 0.5 8 N py 0.4 0.1 14.2 2.8 0.6 1.3 8 N dz2 0.5 0.0 1.1 0.0 0.2 0.3 8 N dxz 0.0 0.0 0.1 0.2 0.1 3.7 8 N dyz 0.2 0.0 2.0 0.9 0.1 0.7 8 N dx2y2 0.0 0.0 0.5 0.0 0.3 0.0 8 N dxy 0.0 0.0 1.4 0.0 0.4 0.7 9 C s 0.1 0.0 11.0 2.4 0.7 0.1 9 C px 0.1 0.0 0.2 0.0 0.0 0.5 9 C py 0.1 0.0 0.6 0.0 0.3 0.1 9 C dz2 0.3 0.0 0.1 0.0 0.2 0.0 9 C dxz 0.0 0.0 1.0 0.1 0.0 4.2 9 C dyz 0.2 0.0 0.0 0.1 0.1 0.3 9 C dx2y2 0.1 0.0 0.0 0.0 0.0 2.0 9 C dxy 0.3 0.0 0.1 0.1 0.2 0.3 10 C s 0.2 0.0 1.6 0.3 2.0 1.2 10 C pz 0.1 0.0 0.4 0.0 0.0 0.4 10 C px 0.2 0.0 0.1 0.0 0.0 0.1 10 C py 0.0 0.0 0.1 0.0 0.3 0.0 10 C dz2 0.1 0.0 1.0 0.0 0.0 0.9 10 C dxz 0.9 0.0 0.0 0.0 0.5 0.5 10 C dyz 0.5 0.0 4.5 0.1 0.3 1.2 10 C dx2y2 0.5 0.0 1.3 0.0 1.0 0.2 10 C dxy 1.1 0.0 0.3 0.0 0.2 2.0 11 C s 0.2 0.7 0.6 1.5 2.1 0.0 11 C px 0.0 4.8 0.0 0.1 0.1 0.0 11 C py 0.9 3.1 2.0 4.7 6.0 0.0 11 C dz2 0.0 0.9 0.0 0.0 0.0 0.0 11 C dyz 0.0 0.1 0.3 0.6 1.8 0.0 11 C dx2y2 0.0 0.0 0.1 0.2 0.2 0.0 11 C dxy 0.0 2.7 0.0 0.1 0.3 0.0 12 C s 0.3 0.1 1.0 2.2 4.3 0.1 12 C pz 0.1 0.1 0.1 0.2 0.1 0.0 12 C px 0.0 4.3 0.0 0.0 0.0 0.0 12 C py 0.4 1.6 1.2 3.1 4.0 0.0 12 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 12 C dyz 0.0 0.0 0.1 0.1 0.3 0.0 12 C dxy 0.0 1.2 0.0 0.0 0.0 0.0 13 C s 0.1 0.2 0.2 0.4 0.5 0.0 13 C pz 0.1 0.0 0.2 0.6 0.6 0.0 13 C px 0.0 0.8 0.0 0.0 0.0 0.0 13 C py 0.2 1.1 0.6 1.1 1.3 0.0 13 C dx2y2 0.1 0.1 0.2 0.5 0.5 0.0 14 C s 0.0 1.0 0.1 0.3 0.2 0.0 14 C px 0.0 0.3 0.0 0.0 0.1 0.0 14 C py 0.2 2.7 0.4 1.0 1.4 0.0 14 C dz2 0.0 0.6 0.0 0.1 0.2 0.0 14 C dyz 0.0 0.5 0.2 0.3 1.2 0.0 14 C dx2y2 0.0 0.4 0.0 0.1 0.3 0.0 14 C dxy 0.0 1.0 0.0 0.1 0.2 0.0 15 O s 0.0 0.0 0.0 0.2 0.2 0.0 15 O pz 0.0 0.5 0.0 0.0 0.1 0.1 15 O px 0.0 3.9 0.0 0.0 0.0 0.0 15 O py 0.0 32.2 0.2 0.6 0.9 0.0 15 O dx2y2 0.0 0.6 0.0 0.1 0.1 0.0 15 O dxy 0.1 0.3 0.2 0.5 0.8 0.0 16 O s 0.1 0.0 0.1 0.4 0.2 0.0 16 O pz 0.9 0.1 0.6 1.6 1.1 0.0 16 O px 0.0 0.1 0.5 0.5 0.5 0.0 16 O py 0.0 19.2 1.3 1.3 1.6 0.1 16 O dz2 0.0 0.1 0.0 0.0 0.0 0.0 16 O dx2y2 0.0 0.1 0.1 0.2 0.2 0.0 16 O dxy 0.0 0.2 0.0 0.0 0.0 0.0 17 O s 0.1 0.4 0.4 0.7 1.9 0.0 17 O pz 0.0 0.5 0.0 0.0 0.0 0.0 17 O px 0.0 0.2 0.0 0.2 0.1 0.1 17 O py 0.1 1.0 0.4 0.8 1.5 0.0 17 O dxz 0.0 0.1 0.0 0.0 0.2 0.0 18 O s 0.2 0.7 0.3 1.2 1.0 0.0 18 O pz 0.1 0.5 0.1 0.4 0.3 0.0 18 O px 0.0 0.1 0.1 0.3 0.2 0.0 18 O py 0.3 0.2 0.4 0.7 0.6 0.0 18 O dx2y2 0.0 0.1 0.1 0.1 0.1 0.0 19 C s 0.1 0.2 0.0 0.3 0.2 0.0 19 C dz2 0.0 0.2 0.1 0.0 0.4 0.0 19 C dxz 0.0 0.1 0.1 0.0 0.5 0.1 19 C dx2y2 0.0 0.0 0.0 0.1 0.2 0.0 19 C dxy 0.0 0.0 0.0 0.1 0.2 0.0 20 C s 0.1 0.0 0.2 0.5 0.4 0.0 20 C dz2 0.0 0.1 0.0 0.0 0.0 0.0 20 C dxz 0.0 0.3 0.0 0.0 0.0 0.0 20 C dyz 0.0 0.1 0.1 0.2 0.2 0.0 20 C dxy 0.0 0.0 0.1 0.3 0.3 0.0 21 H s 0.8 0.0 0.1 0.0 0.0 0.2 21 H pz 1.3 0.0 0.0 3.1 0.8 0.3 21 H px 0.4 0.0 0.7 0.2 0.6 0.4 22 H s 0.1 0.0 0.1 0.2 0.0 0.1 22 H px 0.5 0.0 0.0 1.3 1.0 0.7 22 H py 1.1 0.0 0.2 0.4 0.3 2.4 23 H pz 0.2 0.1 0.1 0.1 0.2 1.1 23 H px 0.2 0.0 0.1 0.4 0.3 0.4 24 H s 0.0 0.0 0.0 0.3 0.1 0.2 24 H pz 0.0 0.0 0.0 0.2 0.0 0.2 24 H px 0.0 0.1 0.2 0.2 0.2 1.6 24 H py 0.0 0.0 0.0 0.3 0.0 0.1 25 H pz 0.7 0.0 0.0 0.0 0.2 0.2 25 H py 0.1 0.0 0.2 0.0 0.2 0.1 26 H pz 0.0 0.1 0.0 0.8 0.3 0.1 26 H px 0.0 0.2 0.2 3.4 1.0 0.6 26 H py 0.1 0.1 0.0 1.1 0.3 0.0 27 H pz 0.4 0.1 0.0 0.5 0.4 0.2 27 H px 1.1 0.1 0.0 2.8 1.2 0.1 28 H s 0.1 0.0 0.0 0.0 0.1 0.0 28 H pz 0.0 0.1 0.0 0.8 0.3 0.0 28 H px 0.4 0.0 0.0 0.0 0.0 0.2 28 H py 0.7 0.3 0.0 1.0 0.5 0.5 29 H s 0.3 0.0 0.9 0.2 0.1 0.1 29 H pz 0.0 0.0 0.2 0.0 0.0 0.2 29 H px 0.1 0.0 0.9 0.0 0.1 1.5 29 H py 0.1 0.0 0.1 0.0 0.1 0.2 30 H s 0.0 0.0 0.4 0.1 0.0 0.1 30 H pz 0.0 0.0 0.5 0.0 0.0 3.2 30 H px 0.0 0.0 0.0 0.0 0.1 0.3 30 H py 0.4 0.0 0.1 0.0 0.2 0.6 31 H s 0.0 0.0 0.7 0.2 0.0 0.0 31 H pz 0.2 0.0 0.4 0.0 0.0 2.0 31 H px 0.2 0.0 0.3 0.0 0.1 0.3 31 H py 0.1 0.0 0.4 0.1 0.1 0.0 32 H s 0.0 0.0 0.0 0.2 0.1 0.0 32 H pz 0.3 0.0 0.2 0.1 0.3 0.0 32 H px 0.0 0.0 0.0 0.1 0.1 0.0 32 H py 1.0 0.0 0.5 0.0 0.0 2.0 33 H s 0.6 0.0 0.1 0.0 0.0 0.3 33 H pz 0.1 0.0 1.3 0.0 0.9 0.6 33 H px 1.7 0.1 0.4 0.3 1.7 0.4 33 H py 0.2 0.0 0.0 0.1 0.1 0.1 34 H s 0.0 0.0 0.2 0.0 0.1 0.0 34 H px 0.6 0.0 0.1 0.0 0.9 0.6 34 H py 1.1 0.0 2.8 0.1 0.0 1.2 35 H pz 0.0 0.1 0.0 0.0 0.2 0.0 35 H px 0.0 0.2 0.0 0.0 0.2 0.0 35 H py 0.0 0.0 0.0 0.1 0.1 0.0 36 H pz 0.0 0.0 0.1 0.0 0.2 0.0 36 H px 0.0 0.0 0.1 0.2 0.5 0.0 36 H py 0.0 0.0 0.1 0.1 0.4 0.0 37 H pz 0.0 0.0 0.0 0.1 0.3 0.0 37 H px 0.0 0.3 0.0 0.0 0.1 0.1 38 H pz 0.0 0.3 0.1 0.3 0.2 0.0 38 H px 0.0 0.0 0.1 0.2 0.1 0.0 38 H py 0.0 0.2 0.0 0.1 0.0 0.0 40 H pz 0.0 0.5 0.0 0.0 0.0 0.0 40 H py 0.1 0.0 0.2 0.4 0.4 0.0 228 229 230 231 232 233 1.19558 1.20112 1.21477 1.23904 1.25325 1.25752 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 1.1 0.0 0.2 0.0 0 C pz 0.6 0.0 0.1 0.0 0.0 0.0 0 C px 0.0 0.0 0.7 0.2 0.0 0.0 0 C py 0.2 0.1 1.6 0.1 0.5 0.1 0 C dz2 0.0 0.0 0.0 0.0 0.2 0.1 0 C dxz 3.9 0.2 0.8 0.0 0.2 0.1 0 C dyz 3.8 0.0 0.2 0.0 0.0 0.0 0 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 1 C s 0.0 0.0 0.2 0.0 0.1 0.1 1 C px 0.4 0.0 0.3 0.0 0.1 0.0 1 C py 0.0 0.1 7.5 0.2 0.0 0.0 1 C dxz 2.6 0.1 0.5 0.0 0.0 0.1 1 C dyz 5.2 0.1 0.0 0.1 0.5 0.1 1 C dx2y2 0.0 0.0 1.0 0.0 0.0 0.0 2 N s 0.3 0.1 2.3 0.1 10.5 3.1 2 N pz 0.6 0.1 2.7 0.2 0.3 0.1 2 N px 0.0 0.1 0.1 0.1 1.0 0.5 2 N py 3.0 0.1 0.5 0.0 0.1 0.0 2 N dz2 0.0 0.1 1.2 0.1 0.2 0.0 2 N dxz 0.6 0.0 0.8 0.0 0.1 0.0 2 N dyz 4.1 0.0 0.2 0.0 0.0 0.0 2 N dx2y2 0.2 0.0 0.1 0.0 0.8 0.3 2 N dxy 0.1 0.0 0.1 0.0 0.6 0.3 3 C s 1.6 0.2 3.6 0.0 1.3 0.3 3 C pz 0.2 0.0 0.0 0.1 0.1 0.0 3 C dz2 0.2 0.1 0.5 0.0 0.1 0.0 3 C dxz 3.9 0.1 0.1 0.0 0.0 0.0 3 C dyz 1.2 0.0 0.2 0.0 0.0 0.0 3 C dx2y2 0.9 0.0 0.2 0.0 0.0 0.0 3 C dxy 3.6 0.0 0.5 0.0 0.0 0.0 4 C s 0.3 0.0 0.1 0.0 0.1 0.1 4 C pz 0.1 0.0 0.3 0.0 0.0 0.0 4 C px 0.0 0.0 0.3 0.0 0.0 0.0 4 C py 0.3 0.0 0.1 0.0 0.1 0.0 4 C dz2 0.1 0.0 0.5 0.0 0.0 0.0 4 C dxz 0.3 0.2 4.0 0.1 0.2 0.1 4 C dyz 0.1 0.1 1.2 0.0 0.5 0.1 4 C dx2y2 0.8 0.0 0.0 0.0 0.8 0.2 4 C dxy 0.4 0.0 0.7 0.0 0.1 0.0 5 S s 0.2 0.0 0.3 0.0 0.1 0.0 5 S pz 0.1 0.1 2.0 0.2 0.6 0.0 5 S px 0.4 0.0 0.3 0.5 0.5 0.1 5 S py 0.0 0.1 4.9 0.1 5.2 0.8 5 S dz2 0.3 0.0 0.5 0.1 0.0 0.0 5 S dxz 0.0 0.0 1.2 0.2 0.2 0.0 5 S dyz 0.0 0.0 0.1 0.0 0.3 0.1 5 S dx2y2 0.0 0.0 0.0 0.0 0.3 0.1 6 O s 0.2 0.0 0.5 0.0 0.2 0.2 6 O pz 0.0 0.1 1.6 0.1 0.3 0.3 6 O px 1.8 0.0 0.5 0.7 12.7 6.1 6 O py 0.0 0.1 9.1 0.0 0.2 0.1 6 O dz2 0.0 0.0 0.3 0.0 0.0 0.0 6 O dyz 0.0 0.0 0.0 0.0 0.1 0.0 6 O dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 7 O s 0.0 0.0 1.3 0.0 0.7 0.2 7 O pz 0.0 0.0 0.2 0.0 0.8 0.3 7 O px 2.6 0.0 0.9 0.8 2.1 0.0 7 O py 1.0 0.0 10.1 0.2 11.0 1.5 7 O dz2 0.0 0.0 0.2 0.0 0.0 0.0 7 O dxz 0.0 0.0 0.2 0.0 0.0 0.0 7 O dyz 0.0 0.0 0.1 0.0 0.3 0.1 8 N s 3.9 0.1 0.5 0.1 0.2 0.0 8 N pz 0.9 0.0 0.8 0.2 0.2 0.0 8 N px 0.2 0.0 1.2 0.1 1.6 0.3 8 N py 0.2 0.0 0.8 0.0 0.1 0.0 8 N dz2 0.0 0.0 0.0 0.0 0.7 0.2 8 N dxz 0.2 0.0 0.0 0.0 0.6 0.1 8 N dyz 0.5 0.0 0.1 0.1 0.4 0.0 8 N dx2y2 0.0 0.0 0.1 0.0 0.1 0.1 8 N dxy 0.5 0.0 0.0 0.0 0.0 0.0 9 C s 1.0 0.0 0.0 0.1 0.3 0.0 9 C px 0.1 0.0 0.1 0.0 0.0 0.0 9 C py 0.0 0.0 0.0 0.0 0.7 0.1 9 C dz2 0.2 0.0 0.1 0.1 0.6 0.1 9 C dxz 0.4 0.0 0.1 0.0 0.3 0.1 9 C dyz 0.1 0.0 0.1 0.1 0.9 0.1 9 C dx2y2 0.2 0.0 0.0 0.0 0.3 0.1 9 C dxy 0.2 0.0 0.4 0.1 0.3 0.0 10 C s 0.0 0.0 0.2 0.0 0.0 0.0 10 C pz 0.1 0.0 0.0 0.0 0.1 0.0 10 C px 0.1 0.0 0.1 0.0 0.2 0.1 10 C dz2 0.2 0.0 0.0 0.0 0.1 0.0 10 C dxz 0.2 0.0 0.1 0.0 0.2 0.0 10 C dyz 0.5 0.0 0.0 0.0 0.7 0.1 10 C dxy 0.6 0.0 0.0 0.0 0.8 0.3 11 C s 0.0 0.2 0.1 0.2 0.0 0.1 11 C pz 0.0 0.4 0.0 0.2 0.0 0.0 11 C py 0.0 0.0 0.3 2.4 0.2 0.1 11 C dz2 0.0 0.0 0.0 0.6 0.0 0.0 11 C dxz 0.0 0.0 0.0 0.3 0.0 0.0 11 C dyz 0.0 1.6 0.4 0.8 0.0 0.8 11 C dxy 0.3 4.3 0.1 0.0 0.0 0.1 12 C s 0.0 0.1 0.2 0.5 0.1 0.1 12 C pz 0.1 0.4 0.0 0.0 0.1 0.1 12 C px 0.0 0.5 0.2 0.0 0.0 0.1 12 C py 0.1 0.1 0.1 0.0 0.3 0.8 12 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 12 C dyz 0.0 0.8 0.2 0.6 0.0 1.0 12 C dxy 0.1 2.5 0.1 0.4 0.1 0.0 13 C s 0.0 0.6 0.1 0.1 0.1 0.1 13 C pz 0.1 0.9 0.1 0.0 0.0 0.0 13 C px 0.0 0.0 0.0 0.3 0.3 0.4 13 C py 0.0 0.3 0.0 0.1 0.0 0.1 13 C dz2 0.0 0.1 0.0 0.1 0.0 0.0 13 C dxz 0.0 0.0 0.0 0.0 0.2 0.6 13 C dyz 0.0 0.6 0.1 0.3 0.1 0.7 13 C dx2y2 0.0 0.1 0.0 0.2 0.1 0.1 13 C dxy 0.0 0.2 0.0 0.2 0.0 0.1 14 C s 0.0 0.7 0.0 0.4 0.0 0.0 14 C pz 0.0 0.2 0.0 0.9 0.0 0.0 14 C px 0.1 1.0 0.0 2.1 0.0 0.0 14 C py 0.0 0.6 0.2 1.4 0.0 0.1 14 C dz2 0.0 0.5 0.0 0.0 0.0 0.0 14 C dyz 0.1 3.5 0.2 0.1 0.1 0.2 14 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.1 14 C dxy 0.1 1.7 0.1 0.5 0.0 0.1 15 O s 0.3 2.5 0.0 0.4 0.3 0.0 15 O pz 0.1 0.0 0.0 0.0 0.1 0.0 15 O px 0.1 2.4 0.1 0.4 0.4 0.0 15 O py 0.0 1.1 0.1 0.5 0.0 0.0 15 O dz2 0.0 0.1 0.0 0.2 0.0 0.0 15 O dyz 0.0 0.0 0.0 0.1 0.0 0.0 15 O dx2y2 0.0 0.3 0.0 0.3 0.0 0.0 15 O dxy 0.0 0.4 0.0 0.1 0.0 0.0 16 O s 0.0 0.1 0.0 0.3 0.0 0.0 16 O pz 0.1 1.5 0.1 0.1 0.1 0.3 16 O px 0.0 0.0 0.0 0.6 0.6 1.7 16 O py 0.2 3.4 0.6 0.3 0.3 0.1 16 O dx2y2 0.0 0.1 0.0 0.2 0.0 0.0 17 O s 0.0 1.7 0.1 4.6 0.0 0.0 17 O pz 0.2 6.8 0.0 6.8 0.2 1.5 17 O px 0.1 1.0 0.0 9.5 0.1 0.5 17 O py 0.0 1.0 0.3 2.6 0.0 0.1 17 O dxz 0.0 1.0 0.0 0.0 0.0 0.0 17 O dx2y2 0.0 0.3 0.0 0.0 0.0 0.0 17 O dxy 0.0 0.3 0.0 1.6 0.0 0.0 18 O s 0.0 0.4 0.0 2.4 0.0 0.0 18 O pz 0.0 0.7 0.1 1.1 0.9 1.5 18 O px 0.1 1.1 0.1 0.4 0.3 1.9 18 O py 0.0 1.7 0.2 1.1 6.2 23.6 18 O dz2 0.0 0.1 0.0 0.0 0.1 0.2 18 O dxz 0.0 0.0 0.0 0.2 0.0 0.0 18 O dyz 0.0 0.0 0.0 0.0 0.3 1.2 19 C s 0.0 0.2 0.2 0.6 0.1 0.1 19 C pz 0.0 0.5 0.1 0.4 0.1 0.1 19 C px 0.0 0.4 0.0 0.4 0.0 0.0 19 C py 0.0 0.3 0.1 0.6 0.0 0.0 19 C dz2 0.1 3.2 0.1 1.3 0.0 0.3 19 C dxz 0.1 6.8 0.1 0.4 0.0 0.5 19 C dyz 0.0 0.1 0.0 0.6 0.0 0.0 19 C dx2y2 0.0 1.1 0.0 4.6 0.0 0.1 19 C dxy 0.0 3.5 0.0 6.7 0.0 0.0 20 C s 0.0 0.9 0.1 0.0 0.3 0.4 20 C px 0.0 0.4 0.0 0.2 0.2 0.4 20 C py 0.0 0.0 0.0 0.0 0.1 0.7 20 C dz2 0.0 0.2 0.0 0.3 0.1 0.0 20 C dxz 0.0 0.6 0.0 1.3 1.3 2.9 20 C dyz 0.0 0.2 0.0 0.0 0.4 2.6 20 C dx2y2 0.0 0.1 0.0 0.0 0.2 1.1 20 C dxy 0.0 0.1 0.0 0.0 0.6 3.0 21 H s 0.0 0.0 0.9 0.0 0.0 0.0 21 H pz 7.5 0.1 0.2 0.1 0.7 0.2 21 H px 0.4 0.0 0.0 0.0 0.0 0.0 22 H s 0.1 0.0 0.2 0.0 0.5 0.1 22 H pz 0.3 0.1 1.2 0.2 0.0 0.0 22 H px 2.3 0.1 3.8 0.5 0.4 0.0 22 H py 8.4 0.1 0.0 0.0 1.0 0.3 23 H s 0.1 0.0 0.2 0.2 0.1 0.0 23 H pz 4.1 0.2 0.1 0.0 0.0 0.0 23 H px 2.1 0.0 0.3 0.0 0.1 0.1 24 H s 0.0 0.0 0.2 0.0 0.1 0.1 24 H pz 0.0 0.0 0.2 0.0 0.1 0.0 24 H px 4.6 0.2 0.0 0.0 0.0 0.0 24 H py 0.0 0.0 0.3 0.0 0.0 0.0 25 H s 0.1 0.0 0.2 0.0 0.0 0.0 25 H pz 1.8 0.0 0.0 0.1 0.0 0.1 25 H px 0.1 0.0 0.0 0.0 0.0 0.0 25 H py 1.8 0.0 0.2 0.0 0.1 0.0 26 H pz 0.1 0.0 0.9 0.0 0.1 0.1 26 H px 0.4 0.1 1.8 0.0 0.1 0.0 26 H py 0.2 0.0 1.2 0.0 0.2 0.0 27 H pz 0.2 0.0 0.1 0.0 0.4 0.2 27 H px 1.5 0.2 4.2 0.1 0.3 0.1 27 H py 0.0 0.0 0.0 0.0 0.2 0.1 28 H s 0.1 0.0 0.1 0.0 0.0 0.0 28 H pz 0.4 0.0 0.3 0.0 0.1 0.0 28 H px 0.3 0.0 0.1 0.0 0.7 0.1 28 H py 0.3 0.0 0.9 0.0 1.3 0.4 29 H s 0.1 0.0 0.2 0.0 0.4 0.0 29 H pz 0.0 0.0 0.0 0.0 0.2 0.0 29 H px 0.2 0.0 0.0 0.0 0.3 0.0 29 H py 0.0 0.0 0.0 0.1 0.6 0.1 30 H pz 0.1 0.0 0.2 0.0 0.0 0.0 30 H px 0.0 0.0 0.2 0.0 0.0 0.0 30 H py 0.3 0.0 0.4 0.1 0.7 0.1 31 H px 0.1 0.0 0.0 0.0 0.1 0.0 32 H px 0.0 0.0 0.0 0.0 0.1 0.0 32 H py 0.6 0.0 0.0 0.0 3.0 0.9 33 H s 0.1 0.0 0.0 0.0 0.1 0.1 33 H pz 0.2 0.0 0.1 0.0 0.0 0.0 33 H px 0.1 0.0 0.5 0.1 0.5 0.3 34 H px 0.0 0.0 0.2 0.1 0.1 0.0 34 H py 0.3 0.0 0.0 0.0 0.6 0.1 35 H s 0.0 0.0 0.0 0.1 0.0 0.0 35 H pz 0.1 1.7 0.1 1.6 0.0 0.3 35 H px 0.1 7.5 0.1 2.7 0.1 0.9 35 H py 0.0 0.2 0.0 2.7 0.0 0.1 36 H pz 0.0 2.5 0.0 0.2 0.0 0.1 36 H px 0.1 0.8 0.0 10.1 0.0 0.2 36 H py 0.1 0.0 0.0 4.2 0.0 0.2 37 H s 0.0 0.1 0.3 0.0 0.2 0.0 37 H pz 0.0 0.1 0.0 1.1 0.0 0.0 37 H px 0.0 12.0 0.1 1.0 0.1 0.3 37 H py 0.0 0.3 0.0 0.3 0.0 0.1 38 H pz 0.0 0.3 0.0 0.0 0.5 3.8 38 H px 0.0 0.1 0.0 0.2 0.8 3.6 38 H py 0.0 0.1 0.0 0.1 0.1 1.0 39 H s 0.0 0.1 0.0 0.0 0.1 0.1 39 H pz 0.0 0.2 0.0 0.7 2.9 10.3 39 H px 0.0 0.0 0.0 0.0 0.9 4.2 39 H py 0.0 0.0 0.0 0.1 0.0 0.0 40 H pz 0.0 0.8 0.0 1.8 0.9 1.4 40 H py 0.0 0.2 0.0 0.0 0.1 0.4 234 235 236 237 238 239 1.25835 1.26853 1.31089 1.31600 1.33034 1.34654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.0 0.0 0.0 0.0 0.0 0 C pz 0.1 0.0 0.0 0.2 0.0 0.4 0 C px 2.0 0.0 0.0 0.2 0.0 0.2 0 C py 0.4 0.0 0.2 0.8 0.2 2.3 0 C dz2 0.0 0.0 0.0 0.0 0.1 0.4 0 C dxz 0.5 0.1 0.0 0.2 0.1 0.1 0 C dyz 0.8 0.0 0.1 0.0 0.0 0.7 0 C dx2y2 0.1 0.0 0.0 0.2 0.0 0.0 0 C dxy 0.5 0.0 0.1 0.2 0.0 0.0 1 C s 0.5 0.0 0.0 0.1 0.0 0.1 1 C pz 0.1 0.0 0.0 0.0 0.0 1.0 1 C px 0.3 0.0 0.0 0.0 0.0 0.0 1 C py 1.8 0.0 0.0 0.0 0.0 0.7 1 C dxz 1.3 0.0 0.0 0.3 0.0 1.2 1 C dyz 0.0 0.0 0.0 0.3 0.1 5.1 1 C dx2y2 0.1 0.0 0.0 0.1 0.0 0.2 1 C dxy 0.1 0.0 0.0 0.0 0.0 0.2 2 N s 0.8 0.0 0.2 1.3 0.2 1.2 2 N pz 0.8 0.1 0.0 0.1 0.0 0.7 2 N px 0.7 0.2 0.0 0.0 0.1 1.8 2 N py 0.1 0.0 0.0 0.1 0.1 0.3 2 N dz2 0.1 0.0 0.0 0.0 0.0 0.2 2 N dxz 1.3 0.1 0.0 0.0 0.0 0.1 2 N dyz 0.8 0.0 0.1 0.0 0.0 0.2 2 N dxy 1.3 0.0 0.0 0.0 0.0 0.2 3 C s 0.3 0.0 0.0 0.5 0.1 0.4 3 C pz 0.1 0.0 0.0 0.0 0.0 0.1 3 C px 0.0 0.0 0.0 0.0 0.0 0.1 3 C dz2 0.0 0.0 0.1 0.0 0.1 0.5 3 C dxz 0.6 0.0 0.1 0.0 0.1 0.3 3 C dyz 0.9 0.1 0.1 0.0 0.0 0.0 3 C dx2y2 0.7 0.0 0.0 0.0 0.0 0.0 3 C dxy 0.5 0.0 0.0 0.2 0.0 0.1 4 C s 0.6 0.1 0.0 0.3 0.0 0.3 4 C py 0.1 0.0 0.0 0.0 0.0 0.1 4 C dz2 0.0 0.0 0.0 0.0 0.0 0.1 4 C dxz 0.0 0.0 0.0 0.2 0.0 0.4 4 C dyz 0.0 0.0 0.1 0.6 0.1 0.1 4 C dx2y2 0.0 0.0 0.1 0.3 0.2 1.3 4 C dxy 0.1 0.0 0.0 0.0 0.0 0.5 5 S s 0.2 0.0 0.1 0.9 0.0 0.4 5 S pz 2.1 0.1 0.4 2.5 0.1 0.1 5 S px 7.0 0.1 0.5 2.7 0.0 0.1 5 S py 0.5 0.2 1.8 10.7 0.0 6.7 5 S dz2 0.5 0.0 0.0 0.1 0.0 0.1 5 S dxz 1.1 0.0 0.0 0.2 0.0 0.3 5 S dyz 0.0 0.1 0.1 0.7 0.0 1.5 5 S dx2y2 0.0 0.0 0.0 0.1 0.0 0.1 5 S dxy 0.0 0.0 0.2 0.9 0.0 0.0 6 O s 0.1 0.1 0.8 2.8 0.2 4.4 6 O pz 2.0 0.0 0.2 1.3 0.1 0.9 6 O px 17.3 0.0 0.1 0.4 0.1 0.4 6 O py 0.5 0.1 1.5 6.0 0.1 0.5 6 O dz2 0.1 0.0 0.0 0.0 0.0 0.0 6 O dyz 0.1 0.0 0.0 0.1 0.0 0.5 6 O dx2y2 0.0 0.0 0.0 0.1 0.0 0.4 6 O dxy 0.3 0.0 0.0 0.0 0.0 0.0 7 O s 0.0 0.2 0.2 0.4 0.1 6.5 7 O pz 1.1 0.5 0.3 3.2 0.5 2.8 7 O px 9.5 0.3 0.0 0.0 0.0 0.8 7 O py 0.6 0.0 0.1 0.0 0.0 2.7 7 O dz2 0.1 0.0 0.0 0.1 0.0 0.8 7 O dxz 0.1 0.0 0.1 0.3 0.0 0.1 7 O dyz 0.0 0.0 0.0 0.1 0.0 0.7 8 N s 0.8 0.0 0.3 2.5 0.1 0.1 8 N pz 1.3 0.0 0.2 1.3 0.0 0.0 8 N px 1.6 0.3 0.2 1.5 0.1 0.2 8 N py 0.2 0.0 0.0 0.1 0.0 0.1 8 N dz2 0.0 0.0 0.1 1.0 0.0 0.1 8 N dxz 0.3 0.0 0.0 0.0 0.0 0.1 8 N dyz 0.6 0.1 0.0 0.4 0.0 0.1 8 N dx2y2 0.3 0.0 0.0 0.0 0.0 0.0 8 N dxy 0.1 0.0 0.1 0.5 0.0 0.0 9 C s 0.7 0.0 0.1 0.8 0.0 0.1 9 C pz 0.0 0.0 0.0 0.3 0.0 0.0 9 C px 0.1 0.0 0.1 0.6 0.0 0.0 9 C py 0.2 0.1 0.0 0.3 0.0 0.2 9 C dz2 0.3 0.0 0.5 3.3 0.0 0.2 9 C dxz 0.1 0.0 0.0 0.2 0.0 0.1 9 C dyz 1.1 0.1 0.1 1.1 0.0 0.0 9 C dx2y2 0.0 0.0 0.2 1.3 0.0 0.0 9 C dxy 0.2 0.0 0.2 1.2 0.0 0.1 10 C s 0.5 0.0 0.0 0.0 0.0 0.2 10 C pz 0.2 0.0 0.0 0.1 0.0 0.0 10 C px 0.4 0.0 0.0 0.1 0.0 0.0 10 C py 0.1 0.0 0.1 0.6 0.0 0.1 10 C dxz 0.0 0.0 0.2 0.9 0.0 0.2 10 C dyz 0.1 0.1 0.0 0.2 0.0 0.1 10 C dx2y2 0.0 0.0 0.2 0.8 0.0 0.3 10 C dxy 0.2 0.0 0.2 1.1 0.0 0.0 11 C s 0.0 1.5 0.2 0.0 1.0 0.0 11 C pz 0.0 0.0 0.2 0.1 0.0 0.0 11 C px 0.0 1.4 0.1 0.1 0.4 0.0 11 C py 0.1 2.8 2.2 0.2 0.7 0.3 11 C dz2 0.0 0.7 0.1 0.2 1.4 1.1 11 C dyz 0.8 0.3 3.2 0.7 1.4 0.3 11 C dx2y2 0.0 0.0 0.0 0.1 0.1 0.2 11 C dxy 0.0 0.1 0.8 0.2 3.3 0.1 12 C s 0.1 1.2 0.7 0.1 1.2 0.2 12 C pz 0.0 0.0 0.2 0.0 0.1 0.0 12 C px 0.1 0.6 0.0 0.0 0.6 0.0 12 C py 0.0 1.9 0.6 0.1 0.2 0.0 12 C dz2 0.0 0.0 0.0 0.0 0.4 0.0 12 C dyz 0.6 1.1 7.5 1.3 0.7 0.1 12 C dxy 0.1 1.5 1.0 0.2 0.0 0.0 13 C s 0.0 2.0 0.7 0.1 0.5 0.0 13 C pz 0.0 0.5 0.1 0.0 0.8 0.0 13 C px 0.0 2.5 0.1 0.0 1.3 0.0 13 C py 0.0 0.2 0.6 0.0 0.9 0.0 13 C dz2 0.0 0.3 0.0 0.0 0.8 0.0 13 C dxz 0.0 0.0 2.6 0.3 0.3 0.1 13 C dyz 0.2 0.5 8.3 1.2 0.4 0.0 13 C dx2y2 0.0 0.0 0.1 0.0 0.3 0.0 13 C dxy 0.1 1.9 0.2 0.0 0.6 0.0 14 C s 0.0 0.6 0.3 0.1 0.0 0.1 14 C pz 0.1 0.0 0.1 0.0 0.0 0.0 14 C px 0.2 0.5 1.3 0.3 0.0 0.1 14 C py 0.1 0.0 0.0 0.0 1.2 0.0 14 C dz2 0.0 0.1 0.0 0.0 0.0 0.1 14 C dxz 0.0 0.1 0.1 0.1 0.3 0.1 14 C dyz 0.3 0.2 0.5 0.1 1.9 0.1 14 C dx2y2 0.1 0.3 0.1 0.0 2.7 0.0 14 C dxy 0.0 0.1 0.0 0.0 3.1 0.0 15 O s 0.0 1.1 0.4 0.9 5.5 3.0 15 O pz 0.1 0.3 0.0 0.0 0.2 0.0 15 O px 0.0 0.1 0.1 0.8 5.5 2.3 15 O py 0.4 9.5 0.4 0.3 0.8 0.1 15 O dz2 0.0 0.0 0.2 0.0 0.1 0.1 15 O dx2y2 0.0 0.0 0.2 0.1 0.3 0.2 16 O s 0.0 0.4 0.0 0.0 2.2 0.0 16 O pz 0.0 0.2 0.1 0.0 1.1 0.1 16 O px 0.0 0.2 0.3 0.1 2.2 0.0 16 O py 0.1 1.9 0.4 0.0 0.1 0.0 16 O dxz 0.0 0.0 0.0 0.0 0.2 0.0 16 O dx2y2 0.0 0.3 0.1 0.0 0.9 0.0 16 O dxy 0.0 0.1 0.0 0.0 0.0 0.0 17 O s 0.0 1.4 0.0 0.0 3.1 0.2 17 O pz 0.7 3.4 2.2 0.8 0.1 0.8 17 O px 1.2 1.8 0.2 0.5 20.9 1.2 17 O py 0.0 1.5 0.2 0.1 0.9 1.1 17 O dxz 0.0 0.2 0.1 0.0 0.3 0.0 17 O dyz 0.0 0.1 0.1 0.0 0.0 0.0 17 O dx2y2 0.0 0.7 0.0 0.0 2.8 0.1 17 O dxy 0.1 0.0 0.0 0.0 1.1 0.1 18 O s 0.3 2.3 2.7 0.3 2.6 0.1 18 O pz 0.1 5.2 3.9 0.5 0.2 0.1 18 O px 0.0 0.2 16.3 1.5 0.1 0.1 18 O py 0.5 1.0 0.4 0.1 1.1 0.1 18 O dz2 0.0 0.3 0.8 0.1 0.0 0.0 18 O dxz 0.0 0.2 2.0 0.2 0.0 0.0 18 O dyz 0.0 0.3 0.1 0.0 0.1 0.0 19 C s 0.3 0.7 0.5 0.3 2.8 0.3 19 C pz 0.0 0.1 0.0 0.0 0.0 0.0 19 C py 0.1 0.0 0.2 0.0 0.1 0.0 19 C dz2 0.1 0.9 0.2 0.2 0.2 0.2 19 C dxz 0.0 1.2 1.0 0.4 0.0 0.3 19 C dx2y2 0.2 0.1 0.4 0.1 0.0 0.0 19 C dxy 0.2 0.2 1.1 0.2 0.2 0.0 20 C s 0.0 0.4 3.4 0.3 0.2 0.0 20 C px 0.0 0.7 0.1 0.0 0.4 0.0 20 C py 0.0 0.4 0.1 0.0 0.2 0.0 20 C dz2 0.0 1.8 0.3 0.0 0.3 0.0 20 C dxz 0.0 3.0 1.0 0.1 0.4 0.0 20 C dyz 0.1 2.2 0.3 0.0 0.5 0.0 20 C dx2y2 0.1 1.3 0.0 0.0 0.3 0.0 20 C dxy 0.1 1.2 0.5 0.1 0.4 0.0 21 H s 0.1 0.0 0.0 0.0 0.0 0.3 21 H pz 0.0 0.0 0.0 0.8 0.1 8.0 21 H px 0.0 0.0 0.3 1.5 0.0 0.9 21 H py 0.0 0.0 0.0 0.0 0.0 0.3 22 H s 0.0 0.0 0.0 0.1 0.1 0.7 22 H pz 1.5 0.0 0.0 0.1 0.0 0.0 22 H px 6.4 0.0 0.1 0.1 0.1 0.2 22 H py 0.4 0.0 0.1 0.1 0.0 0.0 23 H pz 0.4 0.1 0.0 0.0 0.0 0.2 23 H px 0.7 0.0 0.0 0.2 0.0 0.0 23 H py 0.0 0.0 0.0 0.1 0.0 0.0 24 H pz 0.0 0.0 0.2 0.0 0.2 0.7 24 H px 0.1 0.3 0.0 0.3 0.0 0.6 24 H py 0.0 0.2 0.1 0.0 0.3 1.0 25 H pz 1.2 0.0 0.1 0.0 0.3 2.3 25 H px 0.0 0.0 0.0 0.0 0.0 0.1 25 H py 0.4 0.0 0.1 0.0 0.0 0.1 26 H s 0.0 0.1 0.0 0.0 0.0 0.0 26 H pz 0.0 0.0 0.0 0.1 0.0 0.1 26 H px 0.0 0.0 0.0 0.1 0.0 1.6 26 H py 0.1 0.0 0.1 0.5 0.0 0.0 27 H pz 0.0 0.0 0.0 0.0 0.1 0.3 27 H px 0.5 0.0 0.1 0.0 0.2 3.7 27 H py 0.0 0.0 0.0 0.1 0.1 0.3 28 H pz 0.0 0.0 0.0 0.0 0.0 0.2 28 H px 0.0 0.0 0.1 0.5 0.1 0.4 28 H py 0.0 0.0 0.2 0.7 0.2 0.6 29 H s 0.2 0.0 0.0 0.0 0.0 0.1 29 H pz 0.2 0.0 0.0 0.3 0.0 0.0 29 H px 0.1 0.0 0.1 0.3 0.0 1.4 29 H py 0.5 0.0 0.7 4.5 0.0 0.6 30 H pz 0.5 0.0 0.0 0.1 0.0 0.4 30 H px 0.0 0.0 0.0 0.2 0.0 0.0 30 H py 0.3 0.0 0.7 5.0 0.0 0.3 31 H s 0.0 0.0 0.0 0.2 0.0 0.0 31 H pz 0.6 0.0 0.0 0.0 0.0 0.0 31 H py 0.0 0.0 0.0 0.2 0.0 0.0 32 H s 0.2 0.0 0.0 0.0 0.0 0.1 32 H pz 0.6 0.0 0.2 0.8 0.0 0.3 32 H px 0.4 0.0 0.0 0.0 0.0 0.1 32 H py 0.2 0.1 0.3 1.7 0.0 0.1 33 H s 0.7 0.0 0.0 0.0 0.0 0.0 33 H pz 0.2 0.0 0.1 0.5 0.0 0.5 33 H px 0.4 0.0 0.0 0.3 0.0 1.3 33 H py 0.0 0.0 0.0 0.1 0.0 0.1 34 H pz 0.0 0.0 0.0 0.1 0.0 0.0 34 H px 0.6 0.0 0.1 0.7 0.0 0.3 34 H py 0.1 0.0 0.4 2.4 0.0 0.1 35 H s 0.0 0.0 0.0 0.0 0.1 0.0 35 H pz 0.1 0.8 0.3 0.2 0.0 0.2 35 H px 0.3 1.4 0.5 0.2 0.3 0.3 35 H py 0.1 0.1 0.0 0.0 0.1 0.1 36 H s 0.0 0.0 0.0 0.0 0.2 0.0 36 H pz 0.0 0.3 0.3 0.2 0.3 0.1 36 H px 0.4 1.4 0.6 0.0 1.3 0.2 36 H py 0.2 1.1 0.1 0.0 0.4 0.3 37 H pz 0.0 0.3 0.0 0.0 0.1 0.0 37 H px 0.0 0.3 4.1 0.8 0.6 0.0 38 H s 0.0 0.0 0.2 0.0 0.0 0.0 38 H pz 0.2 5.3 0.2 0.0 1.4 0.0 38 H px 0.0 0.3 1.0 0.1 0.4 0.0 38 H py 0.1 2.2 0.0 0.0 0.5 0.0 39 H s 0.0 0.0 0.1 0.0 0.0 0.0 39 H pz 0.1 0.0 0.8 0.1 0.2 0.0 39 H px 0.1 0.6 0.0 0.0 0.0 0.0 39 H py 0.0 0.3 0.5 0.0 0.0 0.0 40 H s 0.0 0.0 0.3 0.0 0.0 0.0 40 H pz 0.2 8.3 2.8 0.2 2.0 0.1 40 H px 0.0 0.2 0.1 0.0 0.0 0.0 40 H py 0.0 1.5 0.1 0.0 0.3 0.0 240 241 242 243 244 245 1.36686 1.38473 1.41013 1.42087 1.43579 1.44933 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.5 0.4 0.4 0.2 0 C pz 0.0 0.1 0.2 0.3 2.6 1.0 0 C px 0.0 0.0 0.1 0.0 0.2 0.3 0 C py 0.8 0.0 0.7 0.0 0.9 0.5 0 C dz2 0.1 0.0 0.7 0.0 0.0 0.0 0 C dxz 0.0 0.0 1.7 0.1 2.6 1.3 0 C dyz 0.0 0.0 0.3 0.0 0.0 0.3 0 C dx2y2 0.1 0.0 0.1 0.0 0.1 0.0 0 C dxy 0.0 0.0 0.2 0.1 0.0 0.0 1 C s 0.0 0.0 0.5 0.3 0.4 0.0 1 C pz 0.1 0.0 0.3 0.4 1.3 0.2 1 C px 0.0 0.0 0.2 0.2 0.0 0.1 1 C py 0.1 0.0 1.3 0.0 0.0 0.0 1 C dz2 0.0 0.0 0.0 0.3 0.3 0.0 1 C dxz 0.1 0.0 2.3 0.7 1.0 1.3 1 C dyz 0.3 0.1 0.2 0.7 5.7 0.9 1 C dx2y2 0.0 0.0 0.0 0.6 0.3 0.0 1 C dxy 0.1 0.0 0.1 0.0 0.1 0.1 2 N s 0.4 0.1 1.1 0.2 0.5 0.6 2 N pz 0.0 0.0 2.1 0.1 0.9 0.1 2 N px 0.1 0.1 7.3 0.2 0.3 0.0 2 N py 0.2 0.0 0.6 0.1 1.1 0.7 2 N dz2 0.2 0.0 0.5 0.1 0.0 0.0 2 N dxz 0.0 0.0 0.6 0.0 0.3 0.0 2 N dyz 0.0 0.0 0.1 0.0 0.2 0.0 2 N dx2y2 0.0 0.0 1.1 0.0 0.2 0.3 2 N dxy 0.0 0.0 0.1 0.0 0.2 0.1 3 C s 0.5 0.2 0.0 0.0 0.0 0.0 3 C pz 0.0 0.0 0.2 0.1 0.0 0.0 3 C px 0.0 0.0 0.2 0.0 0.0 0.0 3 C py 0.0 0.0 0.1 0.1 0.1 0.0 3 C dz2 0.2 0.0 1.8 0.6 0.1 0.0 3 C dxz 0.2 0.0 0.6 0.0 0.8 0.3 3 C dyz 0.2 0.0 0.0 0.0 0.1 0.1 3 C dx2y2 0.2 0.1 0.1 0.0 0.6 0.3 3 C dxy 0.0 0.0 0.8 0.5 0.4 0.2 4 C s 0.1 0.0 0.1 0.1 0.1 0.0 4 C pz 0.0 0.0 0.0 0.0 0.2 0.0 4 C py 0.0 0.0 0.2 0.0 0.1 0.0 4 C dz2 0.0 0.0 0.0 0.0 0.3 0.0 4 C dxz 0.0 0.0 0.0 0.0 0.2 0.0 4 C dyz 0.2 0.0 0.7 0.1 0.9 0.3 4 C dx2y2 0.4 0.0 1.3 0.2 1.3 0.8 4 C dxy 0.1 0.0 0.6 0.0 0.1 0.1 5 S s 0.0 0.0 0.2 1.3 0.1 0.1 5 S pz 0.0 0.0 0.6 0.1 3.0 0.3 5 S px 0.0 0.0 2.8 3.1 0.6 1.3 5 S py 0.1 0.0 0.5 1.0 0.7 0.3 5 S dz2 0.0 0.0 0.1 0.0 0.4 0.0 5 S dxz 0.0 0.0 0.5 0.1 0.0 0.0 5 S dyz 0.0 0.0 0.6 0.0 0.0 0.1 5 S dx2y2 0.0 0.0 0.1 1.3 0.0 0.3 5 S dxy 0.0 0.0 0.6 0.1 0.0 0.2 6 O s 0.5 0.0 2.5 7.6 0.1 2.8 6 O pz 0.1 0.0 1.2 1.1 0.0 0.0 6 O px 0.1 0.0 1.0 0.2 0.1 0.2 6 O py 0.1 0.0 0.2 3.7 0.0 0.7 6 O dz2 0.0 0.0 0.1 0.0 0.0 0.0 6 O dyz 0.0 0.0 0.1 1.0 0.0 0.2 6 O dx2y2 0.0 0.0 0.2 0.9 0.0 0.4 6 O dxy 0.0 0.0 0.1 0.1 0.0 0.0 7 O s 0.6 0.0 6.5 0.0 0.6 0.3 7 O pz 0.2 0.0 2.7 0.1 0.1 0.0 7 O px 0.3 0.0 3.1 1.0 0.1 0.2 7 O py 0.1 0.1 0.3 0.1 0.1 0.5 7 O dz2 0.1 0.0 0.7 0.1 0.1 0.0 7 O dxz 0.0 0.0 0.7 0.3 0.2 0.1 7 O dyz 0.0 0.0 0.2 0.0 0.1 0.2 8 N s 0.0 0.0 1.6 6.3 0.0 1.5 8 N pz 0.0 0.0 0.1 0.1 0.3 3.2 8 N px 0.0 0.0 1.4 11.2 0.0 0.3 8 N py 0.0 0.0 0.6 2.8 0.3 0.1 8 N dz2 0.0 0.0 0.3 0.0 0.1 0.5 8 N dxz 0.0 0.0 0.3 0.4 0.0 0.0 8 N dyz 0.0 0.0 0.3 1.5 0.0 0.2 8 N dx2y2 0.0 0.0 0.1 1.0 0.1 0.2 8 N dxy 0.0 0.0 0.0 0.8 0.1 0.5 9 C s 0.0 0.0 0.0 0.4 0.2 0.9 9 C pz 0.0 0.0 0.0 0.1 0.0 0.1 9 C px 0.0 0.0 0.2 0.3 0.2 0.3 9 C py 0.0 0.0 0.1 0.3 0.2 0.3 9 C dz2 0.0 0.0 0.0 0.0 0.4 0.2 9 C dxz 0.0 0.0 0.3 3.6 0.6 0.6 9 C dyz 0.0 0.0 0.2 0.3 0.4 0.3 9 C dx2y2 0.0 0.0 0.1 0.8 0.1 0.1 9 C dxy 0.0 0.0 0.0 0.4 1.1 1.9 10 C s 0.0 0.0 0.3 1.3 0.1 0.2 10 C pz 0.0 0.0 0.1 0.3 0.0 0.1 10 C px 0.0 0.0 0.1 0.3 0.2 0.6 10 C py 0.0 0.0 0.1 0.2 0.3 0.1 10 C dz2 0.0 0.0 0.2 0.6 0.3 0.4 10 C dxz 0.0 0.0 0.4 0.1 0.4 0.1 10 C dyz 0.0 0.0 0.0 0.1 1.2 2.0 10 C dx2y2 0.0 0.0 0.3 0.0 2.3 1.6 10 C dxy 0.0 0.0 0.8 2.4 0.0 0.3 11 C s 1.3 1.0 0.0 0.1 0.1 0.0 11 C pz 0.2 0.0 0.0 0.0 0.0 0.0 11 C py 0.1 2.7 0.0 0.0 0.0 0.0 11 C dz2 5.9 5.2 0.0 0.0 0.0 0.0 11 C dxz 0.8 0.4 0.0 0.0 0.0 0.0 11 C dyz 4.8 4.1 0.0 0.1 0.1 0.0 11 C dx2y2 0.6 0.4 0.0 0.0 0.0 0.0 11 C dxy 0.2 3.1 0.0 0.0 0.0 0.0 12 C s 0.2 0.2 0.0 0.0 0.0 0.0 12 C pz 0.2 0.1 0.0 0.0 0.0 0.0 12 C px 0.0 0.2 0.0 0.0 0.0 0.0 12 C py 0.1 0.2 0.0 0.2 0.3 0.1 12 C dz2 0.2 0.0 0.0 0.0 0.0 0.0 12 C dxz 0.1 0.2 0.0 0.0 0.0 0.0 12 C dyz 4.5 3.2 0.0 0.0 0.0 0.0 12 C dxy 0.0 1.1 0.0 0.0 0.1 0.1 13 C s 0.1 1.0 0.0 0.0 0.0 0.0 13 C pz 1.0 0.3 0.0 0.0 0.0 0.0 13 C px 0.1 0.8 0.0 0.0 0.0 0.0 13 C py 0.0 0.3 0.0 0.0 0.0 0.0 13 C dz2 0.2 0.4 0.0 0.0 0.0 0.0 13 C dxz 6.3 3.6 0.0 0.1 0.1 0.0 13 C dyz 1.1 0.7 0.0 0.0 0.1 0.0 13 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.0 14 C s 0.6 0.8 0.0 0.0 0.0 0.0 14 C px 0.2 0.9 0.0 0.0 0.0 0.0 14 C py 0.3 0.9 0.0 0.1 0.1 0.0 14 C dz2 0.9 0.0 0.1 0.0 0.0 0.0 14 C dyz 1.1 3.1 0.0 0.1 0.0 0.0 14 C dx2y2 0.1 1.3 0.0 0.0 0.0 0.0 14 C dxy 0.9 4.9 0.0 0.0 0.0 0.0 15 O s 10.0 4.2 0.2 0.0 0.1 0.0 15 O pz 0.2 0.1 0.0 0.0 0.0 0.0 15 O px 4.2 1.9 0.2 0.0 0.0 0.0 15 O py 0.5 1.5 0.0 0.0 0.0 0.0 15 O dz2 0.3 0.8 0.0 0.0 0.0 0.0 15 O dxz 0.2 0.1 0.0 0.0 0.0 0.0 15 O dx2y2 0.6 0.1 0.0 0.0 0.0 0.0 15 O dxy 0.2 0.8 0.0 0.0 0.0 0.0 16 O s 0.7 2.4 0.0 0.4 1.0 0.2 16 O pz 3.0 1.0 0.0 0.0 0.0 0.0 16 O px 0.4 1.8 0.0 0.2 0.4 0.1 16 O dxz 0.8 0.3 0.0 0.0 0.0 0.0 16 O dyz 0.2 0.1 0.0 0.0 0.0 0.0 16 O dx2y2 0.0 0.4 0.0 0.0 0.0 0.0 17 O s 2.8 9.2 0.0 0.0 0.1 0.0 17 O pz 1.3 0.6 0.0 0.1 0.0 0.0 17 O px 0.0 0.1 0.1 0.5 0.4 0.1 17 O py 1.9 5.6 0.0 0.0 0.0 0.0 17 O dz2 0.5 1.1 0.0 0.0 0.0 0.0 17 O dyz 0.1 0.2 0.0 0.0 0.0 0.0 17 O dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 18 O s 5.4 0.8 0.0 0.0 0.0 0.1 18 O pz 6.4 5.6 0.0 0.0 0.0 0.0 18 O px 3.8 4.5 0.0 0.0 0.0 0.1 18 O py 1.0 0.0 0.0 0.0 0.0 0.0 18 O dz2 1.2 0.9 0.0 0.0 0.0 0.0 18 O dxz 0.6 0.4 0.0 0.0 0.0 0.0 18 O dyz 0.3 0.1 0.0 0.0 0.0 0.0 19 C s 0.0 0.7 0.0 0.0 0.0 0.0 19 C px 0.2 0.1 0.0 0.0 0.0 0.0 19 C dz2 0.3 0.0 0.0 0.0 0.0 0.0 19 C dxz 0.7 0.0 0.0 0.0 0.0 0.0 19 C dxy 0.2 0.2 0.0 0.0 0.0 0.0 20 C s 1.2 1.4 0.0 0.0 0.0 0.0 20 C px 0.1 0.0 0.0 0.0 0.0 0.0 20 C dz2 0.2 0.1 0.0 0.0 0.0 0.0 20 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 21 H s 0.1 0.0 0.1 0.0 0.0 0.0 21 H pz 0.4 0.2 0.6 0.7 8.4 1.0 21 H px 0.0 0.0 0.2 0.0 0.0 0.8 21 H py 0.1 0.0 0.0 0.1 0.1 0.0 22 H s 0.1 0.0 0.4 0.0 0.0 0.0 22 H pz 0.1 0.0 0.5 0.7 0.0 0.0 22 H px 0.5 0.1 1.4 2.1 0.4 0.2 22 H py 0.0 0.0 0.7 0.0 0.0 0.0 23 H pz 0.0 0.4 0.0 0.0 0.4 0.6 23 H px 0.1 0.2 0.0 0.1 3.1 1.2 23 H py 0.1 0.1 0.0 0.1 0.1 0.0 24 H pz 0.7 0.0 2.9 0.4 0.1 0.3 24 H px 0.0 0.1 3.9 1.4 0.7 0.3 24 H py 0.2 0.0 2.9 0.3 0.0 0.2 25 H s 0.1 0.0 0.0 0.0 0.0 0.0 25 H pz 0.4 0.3 8.6 1.5 2.2 0.7 25 H px 0.2 0.1 0.2 0.0 0.0 0.0 25 H py 0.1 0.1 0.9 0.1 0.2 0.0 26 H pz 0.0 0.0 0.0 0.0 0.6 0.1 26 H px 0.2 0.0 1.1 0.0 1.0 0.0 26 H py 0.1 0.0 0.2 0.1 7.2 5.1 27 H pz 0.1 0.0 0.1 0.0 1.2 1.7 27 H px 0.6 0.0 3.5 0.1 0.2 0.3 27 H py 0.1 0.0 0.3 0.0 0.4 0.6 28 H pz 0.0 0.0 0.0 0.0 0.3 0.8 28 H px 0.3 0.0 0.3 0.1 2.2 0.5 28 H py 0.4 0.0 1.1 0.2 6.3 3.0 29 H pz 0.0 0.0 0.1 0.1 0.1 0.5 29 H px 0.1 0.0 0.5 0.4 1.1 4.2 29 H py 0.0 0.0 0.3 0.3 0.1 2.8 30 H s 0.0 0.0 0.0 0.3 0.0 0.0 30 H pz 0.0 0.0 0.6 7.5 3.9 7.1 30 H px 0.0 0.0 0.1 0.9 0.0 0.2 30 H py 0.0 0.0 0.1 1.0 2.0 0.0 31 H s 0.0 0.0 0.0 0.0 0.0 0.3 31 H pz 0.0 0.0 0.9 5.9 2.9 8.7 31 H px 0.0 0.0 0.7 4.6 0.4 0.7 31 H py 0.0 0.0 0.1 1.0 0.0 1.6 32 H pz 0.0 0.0 0.0 0.0 4.7 7.3 32 H px 0.0 0.0 0.0 0.1 0.8 2.4 32 H py 0.0 0.0 0.1 0.1 1.2 3.5 33 H pz 0.0 0.0 0.0 0.0 1.8 1.1 33 H px 0.0 0.0 1.0 0.2 0.8 0.0 34 H pz 0.0 0.0 0.1 0.2 0.0 0.1 34 H px 0.0 0.0 0.5 0.0 0.4 3.5 34 H py 0.0 0.0 0.0 0.6 0.0 1.2 35 H pz 0.3 0.0 0.0 0.0 0.0 0.0 35 H px 0.6 0.0 0.0 0.0 0.0 0.0 35 H py 0.2 0.0 0.0 0.0 0.0 0.0 36 H pz 0.5 0.1 0.0 0.0 0.0 0.0 36 H px 0.0 0.3 0.0 0.1 0.1 0.1 36 H py 0.2 1.0 0.0 0.0 0.0 0.0 37 H px 0.2 4.2 0.0 0.1 0.0 0.1 38 H pz 0.0 0.2 0.0 0.0 0.0 0.0 38 H px 0.0 0.2 0.0 0.0 0.1 0.0 39 H pz 0.0 0.2 0.0 0.0 0.0 0.0 39 H py 0.0 0.2 0.0 0.0 0.0 0.0 40 H pz 1.9 0.3 0.0 0.0 0.0 0.0 40 H py 0.1 0.0 0.0 0.0 0.1 0.1 246 247 248 249 250 251 1.45475 1.46442 1.46536 1.47831 1.48293 1.50233 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.3 0.0 0.0 0.1 0.0 0 C pz 0.1 1.8 0.1 0.0 0.4 0.1 0 C py 0.2 2.0 0.1 0.4 0.3 4.2 0 C dz2 0.0 0.2 0.0 0.0 0.0 0.2 0 C dxz 0.0 0.6 0.1 0.0 0.2 0.0 0 C dyz 0.2 3.3 0.2 0.4 0.1 4.4 0 C dx2y2 0.1 0.6 0.0 0.0 0.0 1.0 0 C dxy 0.0 0.2 0.0 0.1 0.0 0.0 1 C pz 0.0 0.1 0.0 0.1 0.2 0.0 1 C py 0.0 0.0 0.0 0.0 0.0 0.5 1 C dz2 0.1 0.0 0.0 0.0 0.1 0.0 1 C dxz 0.1 1.5 0.1 0.2 0.0 0.4 1 C dyz 0.0 0.7 0.1 0.1 0.6 0.0 1 C dx2y2 0.1 0.2 0.0 0.0 0.1 0.1 1 C dxy 0.0 0.4 0.0 0.0 0.0 0.0 2 N s 0.2 0.5 0.0 0.1 0.1 1.3 2 N px 0.0 0.4 0.0 0.4 0.3 0.8 2 N py 0.0 0.0 0.0 0.0 0.1 0.1 2 N dz2 0.0 0.2 0.0 0.1 0.0 0.1 2 N dyz 0.0 0.2 0.0 0.1 0.1 0.7 2 N dx2y2 0.0 0.1 0.0 0.1 0.2 0.2 2 N dxy 0.0 0.1 0.0 0.2 0.1 0.0 3 C s 0.0 0.1 0.0 0.1 0.0 0.1 3 C py 0.0 0.4 0.0 0.0 0.0 0.1 3 C dz2 0.1 2.0 0.1 0.0 0.2 0.5 3 C dyz 0.0 0.3 0.0 0.0 0.0 0.1 3 C dxy 0.0 1.9 0.1 0.0 0.2 0.5 4 C s 0.0 0.0 0.0 0.0 0.0 0.3 4 C px 0.0 0.0 0.0 0.0 0.0 0.2 4 C py 0.0 0.1 0.0 0.0 0.0 0.2 4 C dxz 0.2 0.7 0.0 0.0 0.0 0.7 4 C dyz 0.0 0.5 0.0 0.1 0.1 1.4 4 C dx2y2 0.1 0.2 0.0 0.0 0.1 0.6 4 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 5 S s 0.0 0.6 0.0 0.6 0.4 0.0 5 S pz 0.0 0.1 0.0 0.3 0.6 0.0 5 S px 0.3 0.2 0.0 0.2 0.4 0.0 5 S py 0.1 0.2 0.0 0.6 0.7 0.1 5 S dxy 0.0 0.1 0.0 0.0 0.0 0.0 6 O s 0.7 0.0 0.0 0.3 0.2 0.2 6 O pz 0.1 0.1 0.0 0.2 0.1 0.8 6 O px 0.0 0.1 0.0 0.1 0.2 1.8 6 O py 0.3 0.0 0.0 0.0 0.0 0.0 6 O dyz 0.1 0.0 0.0 0.0 0.0 0.1 7 O s 0.1 3.7 0.2 1.6 0.8 0.6 7 O pz 0.2 1.4 0.1 0.9 1.0 0.2 7 O px 0.1 0.1 0.0 0.1 0.0 0.1 7 O py 0.1 0.0 0.0 0.1 0.0 0.1 7 O dz2 0.0 0.5 0.0 0.3 0.2 0.1 8 N s 0.4 0.0 0.0 0.2 0.1 0.2 8 N pz 0.2 0.1 0.0 0.3 0.3 0.0 8 N px 0.3 0.1 0.0 0.0 0.1 0.0 8 N py 0.0 0.0 0.0 0.3 0.3 0.3 8 N dz2 0.1 0.1 0.0 0.1 0.1 0.4 9 C dz2 0.1 0.0 0.0 0.0 0.1 0.1 9 C dxy 0.3 0.0 0.0 0.0 0.0 0.0 10 C dxz 0.0 0.1 0.0 0.3 0.5 0.2 10 C dyz 0.2 0.0 0.0 0.0 0.0 0.0 10 C dx2y2 0.1 0.0 0.0 0.4 0.7 0.1 10 C dxy 0.0 0.3 0.0 0.4 0.5 0.4 11 C s 1.6 0.0 0.1 0.0 0.1 0.0 11 C pz 0.1 0.0 0.0 0.1 0.1 0.0 11 C px 0.5 0.1 0.0 0.1 0.2 0.0 11 C py 0.5 0.0 0.1 0.2 0.3 0.0 11 C dz2 0.7 0.0 0.2 0.0 0.0 0.0 11 C dxz 0.2 0.0 0.0 0.6 0.0 0.0 11 C dyz 0.6 0.0 0.0 0.0 0.0 0.0 11 C dx2y2 0.2 0.0 0.1 0.2 0.0 0.0 11 C dxy 0.7 0.0 0.0 0.5 0.4 0.0 12 C s 0.3 0.1 0.0 0.1 0.3 0.0 12 C py 3.0 0.1 0.4 0.0 0.1 0.1 12 C dz2 1.3 0.0 0.3 0.0 0.0 0.0 12 C dxz 0.0 0.1 0.0 0.2 0.1 0.0 12 C dyz 0.3 0.0 0.0 0.4 0.4 0.0 12 C dx2y2 0.8 0.0 0.1 0.1 0.1 0.0 12 C dxy 2.6 0.0 0.1 1.0 2.0 0.0 13 C py 0.4 0.0 0.0 0.0 0.1 0.0 13 C dz2 1.3 0.1 0.2 0.1 0.1 0.0 13 C dxz 0.3 0.1 0.0 0.0 0.0 0.2 13 C dyz 0.2 0.1 0.0 0.7 0.8 0.0 13 C dx2y2 1.1 0.1 0.1 0.2 0.4 0.0 13 C dxy 1.0 0.0 0.1 0.3 0.8 0.0 14 C s 0.2 0.0 0.0 0.0 0.2 0.0 14 C px 0.4 0.0 0.0 0.2 0.2 0.0 14 C py 1.2 0.0 0.1 0.2 0.2 0.0 14 C dz2 0.1 0.0 0.0 0.0 0.1 0.1 14 C dxz 0.5 0.0 0.0 0.1 0.3 0.0 14 C dyz 0.2 0.0 0.0 0.4 0.1 0.1 14 C dx2y2 0.1 0.0 0.0 0.2 0.0 0.0 14 C dxy 0.2 0.0 0.3 0.0 0.1 0.0 15 O s 0.3 0.0 0.0 0.1 0.0 0.0 15 O py 0.3 0.0 0.0 0.2 0.2 0.0 15 O dxy 0.2 0.0 0.0 0.0 0.0 0.0 16 O s 15.3 0.8 1.6 0.2 2.6 0.1 16 O px 7.2 0.3 0.7 0.1 1.5 0.0 16 O py 0.9 0.0 0.1 0.0 0.2 0.0 16 O dz2 0.4 0.0 0.1 0.0 0.0 0.0 16 O dx2y2 0.8 0.1 0.1 0.0 0.1 0.0 16 O dxy 0.3 0.0 0.0 0.0 0.0 0.0 17 O s 1.3 0.1 0.4 0.0 1.1 0.1 17 O pz 0.2 0.0 0.0 0.0 0.0 0.0 17 O px 7.6 0.3 0.1 1.1 1.3 0.0 17 O py 0.1 0.0 0.3 0.0 0.2 0.0 17 O dz2 0.3 0.0 0.0 0.0 0.2 0.0 17 O dx2y2 0.3 0.0 0.0 0.0 0.0 0.0 17 O dxy 0.8 0.0 0.0 0.2 0.1 0.0 18 O s 0.9 0.4 0.1 0.2 0.1 0.4 18 O px 1.1 0.1 0.2 0.2 0.0 0.1 18 O py 0.0 0.0 0.0 0.2 0.3 0.0 18 O dx2y2 1.2 0.1 0.1 0.0 0.2 0.1 18 O dxy 0.0 0.0 0.0 0.1 0.1 0.0 19 C s 0.5 0.0 0.0 0.0 0.1 0.0 19 C px 0.2 0.0 0.0 0.0 0.1 0.0 19 C dxz 0.2 0.0 0.0 0.1 0.1 0.0 19 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 21 H s 0.0 0.0 0.0 0.0 0.1 0.1 21 H pz 0.1 1.4 0.1 0.1 0.7 0.1 21 H px 0.0 0.0 0.0 0.1 0.3 1.6 21 H py 0.0 0.2 0.0 0.0 0.0 0.2 22 H pz 0.0 1.3 0.1 0.3 0.0 0.2 22 H px 0.0 2.0 0.1 1.6 0.9 1.1 22 H py 0.1 1.1 0.1 0.0 0.0 0.1 23 H pz 0.3 0.2 0.0 1.0 0.0 0.3 23 H px 0.9 3.1 0.1 0.3 0.2 5.8 23 H py 0.2 0.5 0.0 0.2 0.0 1.5 24 H pz 0.0 0.7 0.0 0.2 0.0 0.0 24 H px 0.4 4.7 0.2 0.1 0.1 5.7 24 H py 0.0 1.6 0.1 0.4 0.1 0.0 25 H pz 0.3 2.2 0.1 0.0 0.0 1.3 25 H py 0.7 0.5 0.0 0.4 0.0 4.7 26 H pz 0.0 0.1 0.0 0.1 0.1 0.0 26 H px 0.5 3.2 0.1 1.7 4.1 1.7 26 H py 2.0 4.7 0.1 2.0 3.8 1.3 27 H s 0.0 0.1 0.0 0.0 0.0 0.1 27 H pz 1.3 3.1 0.1 2.9 5.8 4.4 27 H px 1.0 6.2 0.3 0.1 0.7 0.4 27 H py 0.2 0.1 0.0 1.0 1.6 2.7 28 H pz 1.0 3.0 0.1 3.6 7.6 6.8 28 H px 0.0 0.1 0.0 1.0 2.0 6.0 28 H py 0.8 2.7 0.1 0.1 0.4 0.0 29 H pz 0.0 0.0 0.0 0.1 0.0 0.3 29 H px 0.3 0.1 0.0 0.0 0.1 1.0 29 H py 0.1 0.3 0.0 0.2 0.1 0.9 30 H pz 0.1 0.0 0.0 0.0 0.1 0.3 30 H px 0.0 0.0 0.0 0.0 0.0 0.1 30 H py 0.0 1.8 0.1 0.4 0.0 2.4 31 H pz 0.3 0.3 0.0 0.3 0.2 2.4 31 H px 0.2 0.5 0.0 0.0 0.0 1.1 31 H py 0.2 0.2 0.0 0.0 0.0 0.1 32 H pz 0.4 0.9 0.1 1.0 0.6 1.2 32 H px 0.2 0.1 0.0 0.2 0.1 0.1 32 H py 0.4 1.7 0.1 2.2 2.2 2.7 33 H pz 0.0 1.8 0.2 1.9 1.5 3.8 33 H px 0.0 2.0 0.1 4.0 4.1 2.2 34 H pz 0.0 0.2 0.0 0.3 0.2 0.2 34 H px 0.2 1.9 0.2 4.6 4.3 4.0 34 H py 0.2 0.9 0.0 0.9 0.9 1.8 35 H pz 0.0 0.1 0.5 0.0 0.0 0.0 35 H px 0.1 0.2 2.1 0.1 0.1 0.0 35 H py 1.3 2.4 25.7 0.1 0.1 0.0 36 H pz 1.0 2.2 21.9 0.4 0.1 0.0 36 H px 2.5 0.4 2.2 0.1 0.1 0.0 36 H py 0.0 0.2 2.6 0.3 0.0 0.0 37 H pz 0.7 1.7 17.3 0.2 0.1 0.0 37 H px 0.9 0.0 0.0 0.8 0.2 0.1 37 H py 0.2 1.0 11.9 0.2 0.1 0.0 38 H pz 0.1 0.1 0.1 1.5 1.7 0.0 38 H px 3.7 1.0 1.5 12.1 5.9 0.4 38 H py 0.1 0.1 0.1 1.5 1.4 0.0 39 H pz 0.0 0.0 0.0 1.5 1.3 0.2 39 H px 1.4 0.4 0.6 6.5 4.6 0.0 39 H py 0.7 0.3 0.5 6.5 5.1 0.1 40 H pz 0.1 0.0 0.0 0.0 0.0 0.2 40 H px 0.3 0.1 0.1 1.0 0.6 0.0 40 H py 5.2 1.3 2.0 13.4 6.6 0.1 252 253 254 255 256 257 1.50701 1.50828 1.51926 1.52681 1.53290 1.54653 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C pz 0.0 0.3 0.1 0.2 0.0 0.0 0 C px 0.0 0.1 0.1 0.1 0.1 0.0 0 C py 0.0 0.3 0.3 0.2 0.2 0.0 0 C dxz 0.1 0.0 1.3 0.0 2.0 0.1 0 C dyz 0.1 1.5 0.1 1.3 0.2 0.0 0 C dx2y2 0.0 0.1 0.0 0.1 0.1 0.0 0 C dxy 0.2 0.4 0.0 0.8 0.1 0.1 1 C pz 0.0 0.0 0.0 0.0 0.2 0.0 1 C px 0.0 0.0 0.1 0.1 0.2 0.0 1 C dz2 0.0 0.0 0.2 0.0 0.0 0.0 1 C dxz 0.1 0.2 1.3 0.4 1.8 0.0 1 C dyz 0.0 0.1 0.0 0.0 0.2 0.0 1 C dxy 0.0 0.1 0.0 0.2 0.1 0.0 2 N s 0.0 0.0 1.1 0.0 0.5 0.0 2 N pz 0.0 0.0 0.1 0.1 0.1 0.0 2 N px 0.0 0.7 0.0 0.7 0.0 0.0 2 N py 0.0 0.0 0.2 0.0 0.2 0.0 2 N dz2 0.0 0.1 0.0 0.2 0.0 0.0 2 N dxz 0.0 0.0 0.1 0.0 0.2 0.0 2 N dyz 0.0 0.3 0.0 0.1 0.1 0.0 2 N dx2y2 0.0 0.0 0.2 0.1 0.5 0.0 2 N dxy 0.0 0.1 0.0 0.3 0.1 0.0 3 C s 0.0 0.1 0.0 0.0 0.0 0.0 3 C py 0.0 0.0 0.0 0.2 0.1 0.0 3 C dz2 0.0 0.0 0.0 0.1 0.0 0.0 3 C dyz 0.0 0.3 0.0 0.0 0.0 0.2 3 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 3 C dxy 0.0 0.1 0.0 0.1 0.1 0.0 4 C dx2y2 0.0 0.0 0.1 0.1 0.1 0.0 4 C dxy 0.0 0.1 0.0 0.2 0.1 0.0 5 S s 0.0 0.0 0.8 0.0 0.8 0.0 5 S pz 0.0 0.0 0.0 0.0 0.4 0.0 5 S px 0.0 0.0 0.9 0.0 7.4 0.0 5 S dxy 0.0 0.0 0.3 0.0 0.2 0.0 6 O s 0.0 0.1 0.3 0.2 0.0 0.0 6 O pz 0.0 0.3 0.3 0.2 0.0 0.0 6 O px 0.0 0.6 0.3 0.5 0.3 0.0 7 O s 0.0 0.1 0.2 0.0 0.4 0.0 7 O pz 0.0 0.0 0.1 0.0 0.0 0.0 7 O py 0.0 0.0 0.6 0.0 1.0 0.0 7 O dz2 0.0 0.0 0.1 0.0 0.0 0.0 7 O dxz 0.0 0.0 0.0 0.0 0.1 0.0 8 N s 0.0 0.1 1.1 0.0 4.7 0.0 8 N pz 0.0 0.0 1.1 0.1 4.1 0.0 8 N px 0.0 0.0 0.1 0.0 0.7 0.0 8 N py 0.0 0.1 0.1 0.0 4.7 0.0 8 N dxz 0.0 0.0 0.0 0.0 0.5 0.0 8 N dyz 0.0 0.0 0.1 0.0 0.0 0.0 8 N dx2y2 0.0 0.0 0.5 0.0 0.4 0.0 8 N dxy 0.0 0.0 0.5 0.0 0.2 0.0 9 C s 0.0 0.0 0.4 0.0 0.0 0.0 9 C pz 0.0 0.0 0.1 0.0 0.2 0.0 9 C px 0.0 0.0 0.1 0.0 0.2 0.0 9 C py 0.0 0.0 0.1 0.0 0.1 0.0 9 C dz2 0.0 0.0 0.0 0.0 1.2 0.0 9 C dxz 0.0 0.0 0.5 0.0 0.0 0.0 9 C dyz 0.0 0.0 0.0 0.0 0.6 0.0 9 C dx2y2 0.0 0.0 0.2 0.0 0.4 0.0 9 C dxy 0.0 0.0 1.0 0.1 1.4 0.0 10 C s 0.0 0.0 0.0 0.0 0.9 0.0 10 C pz 0.0 0.0 0.1 0.0 0.1 0.0 10 C px 0.0 0.0 0.2 0.0 0.1 0.0 10 C py 0.0 0.0 0.3 0.0 0.1 0.0 10 C dz2 0.0 0.0 0.1 0.0 0.0 0.0 10 C dxz 0.0 0.1 0.3 0.0 1.6 0.0 10 C dyz 0.0 0.0 2.0 0.0 0.0 0.0 10 C dx2y2 0.0 0.1 2.1 0.1 0.8 0.0 10 C dxy 0.0 0.1 0.1 0.0 1.9 0.0 11 C s 0.1 0.2 0.0 0.5 0.0 0.1 11 C pz 0.1 0.4 0.0 0.9 0.0 0.0 11 C px 0.1 0.0 0.0 0.1 0.0 0.1 11 C py 0.0 0.7 0.0 0.6 0.0 1.9 11 C dz2 0.9 0.0 0.0 0.1 0.0 2.1 11 C dxz 0.6 3.6 0.0 2.8 0.2 8.7 11 C dyz 0.4 0.5 0.0 0.3 0.0 0.5 11 C dx2y2 0.8 0.2 0.0 0.0 0.0 1.9 11 C dxy 0.1 0.8 0.0 1.0 0.0 0.2 12 C s 0.2 0.0 0.0 0.2 0.0 0.1 12 C pz 0.1 0.5 0.0 0.2 0.0 0.0 12 C py 0.8 1.4 0.0 0.1 0.0 1.0 12 C dz2 0.2 0.4 0.0 0.3 0.1 0.3 12 C dxz 0.0 1.4 0.0 1.7 0.1 8.8 12 C dyz 0.6 3.4 0.1 2.7 0.0 0.1 12 C dx2y2 0.5 0.0 0.0 0.1 0.0 0.3 12 C dxy 3.8 0.0 0.0 0.3 0.0 0.1 13 C s 0.4 0.1 0.0 0.0 0.0 0.0 13 C pz 0.3 0.0 0.0 0.0 0.0 0.1 13 C px 0.4 0.1 0.0 0.0 0.0 0.1 13 C py 0.1 0.2 0.0 0.0 0.0 0.1 13 C dz2 0.1 0.2 0.0 0.0 0.1 0.0 13 C dxz 2.1 0.0 0.2 4.4 0.0 6.2 13 C dyz 2.9 7.5 0.1 6.8 0.0 0.0 13 C dx2y2 0.3 0.3 0.0 0.0 0.0 0.0 13 C dxy 1.4 0.1 0.0 0.6 0.0 0.0 14 C s 0.3 0.0 0.0 0.3 0.0 0.1 14 C pz 0.0 0.0 0.0 0.3 0.0 0.2 14 C px 0.1 0.1 0.0 0.0 0.0 0.0 14 C py 0.2 0.1 0.0 0.4 0.0 1.0 14 C dz2 0.2 1.1 0.0 0.1 0.0 0.7 14 C dxz 0.2 0.0 0.0 0.6 0.2 11.8 14 C dyz 1.7 6.5 0.1 3.9 0.0 3.5 14 C dx2y2 1.6 0.9 0.0 0.5 0.0 3.7 14 C dxy 0.0 0.2 0.1 0.5 0.0 0.1 15 O s 1.9 0.7 0.0 1.8 0.1 0.9 15 O pz 0.1 0.2 0.0 0.2 0.0 1.5 15 O px 0.9 0.5 0.0 0.3 0.0 0.9 15 O py 0.1 0.2 0.0 0.0 0.0 0.2 15 O dz2 0.1 0.0 0.0 0.2 0.0 0.9 15 O dxz 0.0 0.0 0.0 0.1 0.0 1.6 15 O dxy 0.2 0.0 0.0 0.1 0.0 0.1 16 O s 1.4 1.9 0.1 1.0 0.0 0.0 16 O pz 0.1 0.3 0.0 0.4 0.0 0.1 16 O px 0.9 0.8 0.0 0.5 0.0 0.1 16 O py 0.5 0.0 0.0 0.2 0.0 0.0 16 O dz2 0.0 0.1 0.0 0.0 0.0 0.0 16 O dxz 0.0 0.2 0.0 0.7 0.0 0.2 16 O dyz 0.0 0.0 0.0 0.2 0.0 0.1 16 O dx2y2 0.2 0.2 0.0 0.0 0.0 0.1 16 O dxy 0.3 0.0 0.0 0.1 0.0 0.0 17 O s 5.5 2.1 0.0 0.4 0.1 1.9 17 O pz 0.1 0.6 0.0 0.0 0.0 0.0 17 O px 0.5 0.5 0.0 1.9 0.0 2.6 17 O py 1.3 0.5 0.0 0.1 0.0 0.2 17 O dz2 0.3 0.1 0.0 0.0 0.0 0.0 17 O dxz 0.1 0.2 0.0 0.1 0.0 0.0 17 O dyz 0.1 0.4 0.0 0.0 0.0 0.0 17 O dx2y2 0.1 0.1 0.0 0.0 0.0 0.1 17 O dxy 0.9 0.6 0.0 0.7 0.0 2.2 18 O s 10.6 1.8 0.2 1.4 0.2 1.1 18 O pz 0.2 0.0 0.0 0.0 0.0 1.0 18 O px 6.3 1.9 0.1 0.5 0.1 1.7 18 O py 1.3 0.0 0.0 0.2 0.0 0.2 18 O dz2 0.1 0.1 0.0 0.0 0.0 0.8 18 O dxz 0.4 0.2 0.0 0.0 0.0 0.2 18 O dyz 0.1 0.0 0.0 0.1 0.0 0.1 18 O dx2y2 0.4 0.7 0.0 0.0 0.0 0.2 18 O dxy 0.7 0.0 0.0 0.2 0.0 0.2 19 C px 0.2 0.1 0.0 0.0 0.0 0.1 19 C dxz 0.0 0.0 0.0 0.1 0.0 0.0 19 C dx2y2 0.1 0.0 0.0 0.0 0.0 0.3 20 C s 0.3 0.0 0.0 0.0 0.0 0.1 20 C pz 0.2 0.0 0.0 0.0 0.0 0.1 20 C px 0.1 0.0 0.0 0.0 0.0 0.1 20 C dz2 0.3 0.1 0.0 0.0 0.0 0.1 20 C dxz 0.0 0.0 0.0 0.0 0.0 0.1 20 C dxy 0.0 0.1 0.0 0.1 0.0 0.0 21 H pz 0.0 0.1 0.2 0.0 1.0 0.0 21 H px 0.1 0.0 0.0 0.0 0.1 0.1 22 H pz 0.1 0.2 0.0 0.5 0.3 0.1 22 H px 0.1 0.8 0.0 1.3 0.3 0.1 22 H py 0.0 0.1 0.0 0.2 0.2 0.0 23 H pz 1.8 6.7 0.4 6.0 0.0 0.4 23 H px 0.6 0.7 0.2 1.7 1.3 0.6 23 H py 0.6 1.5 0.1 2.2 0.0 0.5 24 H s 0.0 0.0 0.0 0.1 0.0 0.1 24 H pz 0.4 1.1 0.1 3.2 0.0 0.0 24 H px 1.2 1.9 0.0 5.8 0.1 0.4 24 H py 1.6 4.1 0.1 4.4 0.0 0.7 25 H pz 0.2 0.2 0.4 0.5 0.9 0.0 25 H px 0.1 0.3 0.0 0.1 0.0 0.1 25 H py 1.7 3.6 0.0 8.2 1.8 1.5 26 H px 0.1 0.0 1.3 0.3 0.7 0.0 26 H py 0.2 0.0 0.1 0.0 0.0 0.0 27 H pz 0.4 0.0 0.5 0.0 0.1 0.0 27 H px 0.1 0.3 0.0 0.3 0.0 0.1 27 H py 0.0 0.0 0.1 0.1 0.0 0.0 28 H pz 0.4 0.0 1.3 0.2 0.8 0.1 28 H px 0.1 0.1 1.1 0.1 0.4 0.0 28 H py 0.1 0.2 0.1 0.2 0.0 0.0 29 H pz 0.0 0.0 0.3 0.0 1.1 0.0 29 H px 0.0 0.1 14.9 0.0 1.2 0.0 29 H py 0.0 0.1 1.5 0.1 8.2 0.0 30 H s 0.0 0.0 0.1 0.0 0.0 0.0 30 H pz 0.0 0.1 1.6 0.1 2.4 0.0 30 H px 0.0 0.0 2.4 0.0 0.0 0.0 30 H py 0.1 0.2 23.4 0.2 1.0 0.0 31 H s 0.0 0.0 0.1 0.0 0.0 0.0 31 H pz 0.1 0.5 5.6 0.0 2.1 0.0 31 H px 0.1 0.1 10.7 0.0 1.7 0.0 31 H py 0.0 0.0 1.1 0.0 0.4 0.0 32 H s 0.0 0.0 0.2 0.0 0.0 0.0 32 H pz 0.0 0.3 0.4 0.1 1.1 0.0 32 H py 0.1 0.7 2.9 0.8 3.5 0.0 33 H s 0.0 0.0 0.0 0.0 0.2 0.0 33 H pz 0.2 0.8 0.1 1.0 9.8 0.0 33 H px 0.1 0.6 0.7 0.1 1.3 0.0 33 H py 0.0 0.0 0.0 0.0 0.9 0.0 34 H pz 0.0 0.0 0.1 0.0 0.0 0.0 34 H px 0.1 1.2 0.1 0.3 1.5 0.0 34 H py 0.1 0.4 4.6 1.1 9.6 0.0 35 H pz 0.2 0.2 0.0 0.1 0.0 0.4 35 H px 1.0 0.0 0.0 0.0 0.0 0.9 35 H py 0.1 0.3 0.0 0.0 0.0 0.3 36 H pz 0.1 0.5 0.0 0.5 0.0 0.0 36 H px 1.1 0.1 0.0 0.6 0.0 2.4 36 H py 1.7 0.9 0.0 1.1 0.0 2.0 37 H pz 0.3 0.0 0.0 0.1 0.0 1.2 37 H px 2.7 5.2 0.1 3.4 0.0 3.1 37 H py 0.1 0.1 0.0 0.3 0.0 0.3 38 H pz 3.5 0.0 0.1 1.2 0.0 1.2 38 H px 5.8 4.0 0.0 0.0 0.0 1.8 38 H py 0.6 0.1 0.0 0.7 0.0 1.0 39 H pz 1.7 2.2 0.0 0.1 0.0 0.2 39 H px 0.6 0.1 0.0 0.2 0.0 0.7 39 H py 0.0 1.1 0.0 0.6 0.0 0.4 40 H pz 8.3 2.7 0.1 0.4 0.0 2.6 40 H px 0.2 0.0 0.0 0.0 0.0 0.1 40 H py 0.8 0.4 0.0 0.2 0.0 0.3 258 259 260 261 262 263 1.55993 1.56877 1.59295 1.59778 1.60975 1.62773 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.6 0.0 0.1 0.3 0.1 0 C pz 0.0 0.4 0.1 0.0 0.4 0.0 0 C px 0.0 0.8 0.2 0.1 1.0 0.5 0 C py 0.0 0.1 0.1 0.1 0.6 0.0 0 C dz2 0.0 0.6 0.0 0.5 2.3 0.1 0 C dxz 0.0 0.9 14.0 0.5 1.1 0.3 0 C dyz 0.3 2.3 2.2 2.2 0.3 0.0 0 C dx2y2 0.0 0.0 0.1 0.0 0.3 0.0 0 C dxy 0.1 1.6 0.4 0.1 1.4 0.6 1 C s 0.0 0.3 0.0 0.0 0.2 0.0 1 C pz 0.0 1.0 0.9 0.0 0.0 0.1 1 C px 0.0 0.6 0.4 0.1 0.4 0.4 1 C py 0.0 0.1 0.0 0.0 0.2 0.0 1 C dz2 0.0 0.9 0.2 0.1 0.5 0.0 1 C dxz 0.0 0.5 3.2 0.1 0.4 0.1 1 C dyz 0.0 1.3 0.4 0.0 0.1 0.1 1 C dx2y2 0.0 0.8 0.0 0.1 0.2 0.2 1 C dxy 0.0 0.3 0.9 0.0 0.3 0.4 2 N s 0.0 2.1 0.2 0.3 1.5 0.1 2 N pz 0.0 0.1 1.3 0.3 0.0 0.0 2 N px 0.0 1.0 0.1 0.2 1.6 0.1 2 N py 0.0 1.9 0.8 0.5 0.5 0.0 2 N dz2 0.0 0.0 0.2 0.0 0.0 0.0 2 N dxz 0.1 1.0 0.5 0.2 0.1 0.1 2 N dyz 0.1 2.5 0.8 0.5 0.1 0.0 2 N dx2y2 0.0 0.3 0.4 0.1 0.2 0.0 2 N dxy 0.0 0.0 0.3 0.0 0.4 0.2 3 C s 0.0 0.0 0.2 0.0 0.1 0.3 3 C py 0.0 0.4 0.1 0.0 0.2 0.1 3 C dz2 0.0 0.5 0.0 0.0 0.6 0.1 3 C dyz 0.1 0.0 0.0 0.1 0.0 0.2 3 C dx2y2 0.1 0.0 0.0 0.2 0.2 0.0 3 C dxy 0.0 0.3 0.0 0.0 0.2 0.1 4 C s 0.0 0.3 0.0 0.0 0.1 0.1 4 C pz 0.0 0.0 0.7 0.1 0.1 0.0 4 C dz2 0.0 0.0 0.3 0.1 0.1 0.1 4 C dxz 0.0 0.6 0.5 0.0 0.8 0.1 4 C dyz 0.0 0.1 0.7 0.1 0.1 0.0 4 C dx2y2 0.0 0.5 0.0 0.1 0.2 0.1 5 S s 0.0 0.7 0.2 0.3 4.6 0.0 5 S pz 0.1 2.4 1.7 0.0 0.0 0.1 5 S px 0.2 1.3 0.1 0.0 0.2 0.0 5 S py 0.0 0.0 0.1 0.1 1.5 0.0 5 S dz2 0.0 0.1 0.1 0.0 0.3 0.0 5 S dxz 0.0 0.1 0.2 0.0 0.0 0.0 6 O s 0.0 0.0 1.3 0.6 9.4 0.1 6 O pz 0.0 0.3 0.0 0.1 0.4 0.1 6 O px 0.0 0.1 0.1 0.0 0.4 0.0 6 O py 0.0 0.2 0.5 0.1 2.4 0.0 6 O dz2 0.0 0.2 0.1 0.0 0.0 0.0 6 O dxz 0.0 0.0 0.0 0.0 0.1 0.0 6 O dyz 0.0 0.0 0.0 0.1 0.8 0.0 6 O dx2y2 0.0 0.2 0.3 0.0 0.6 0.0 6 O dxy 0.0 0.1 0.0 0.0 0.3 0.0 7 O s 0.0 4.0 0.0 0.9 9.7 0.4 7 O pz 0.1 1.0 0.0 0.3 3.7 0.1 7 O px 0.0 0.4 0.1 0.0 0.1 0.0 7 O py 0.0 0.3 0.0 0.0 0.1 0.0 7 O dz2 0.0 0.6 0.0 0.1 1.8 0.0 7 O dxz 0.0 0.2 0.0 0.0 0.3 0.0 8 N s 0.0 0.0 0.1 0.1 0.8 0.0 8 N px 0.0 0.2 0.0 0.0 0.1 0.0 8 N py 0.0 0.3 0.4 0.0 0.9 0.0 8 N dz2 0.0 0.4 0.3 0.0 0.1 0.0 8 N dxz 0.0 0.0 0.1 0.1 1.1 0.0 8 N dyz 0.0 0.1 0.0 0.0 0.3 0.0 8 N dx2y2 0.0 0.0 0.0 0.1 1.2 0.0 9 C px 0.0 0.0 0.0 0.0 0.1 0.0 9 C py 0.0 0.1 0.0 0.0 0.2 0.0 9 C dz2 0.0 0.4 0.1 0.0 0.1 0.0 9 C dyz 0.0 0.0 0.0 0.0 0.4 0.0 9 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 9 C dxy 0.0 0.1 0.0 0.1 0.8 0.0 10 C s 0.0 0.1 0.0 0.0 0.0 0.0 10 C pz 0.0 0.0 0.0 0.0 0.1 0.0 10 C px 0.0 0.0 0.2 0.0 0.7 0.0 10 C py 0.0 0.0 0.0 0.0 0.2 0.0 10 C dz2 0.0 0.0 0.1 0.0 0.8 0.0 10 C dxz 0.0 0.1 0.2 0.0 0.1 0.0 10 C dxy 0.0 0.1 0.0 0.0 0.1 0.0 11 C s 0.4 0.1 0.1 0.5 0.0 0.0 11 C pz 0.2 0.0 0.0 0.0 0.0 0.3 11 C px 0.0 0.0 0.0 0.2 0.0 0.0 11 C py 1.9 0.2 0.2 0.3 0.0 0.5 11 C dz2 0.1 0.0 0.0 0.1 0.1 2.4 11 C dxz 0.1 0.7 0.1 4.3 0.0 5.3 11 C dyz 2.5 0.1 0.2 0.0 0.0 0.5 11 C dx2y2 0.5 0.2 0.1 0.6 0.0 0.8 11 C dxy 0.6 1.6 0.5 8.2 0.1 0.7 12 C s 0.4 0.1 0.1 0.2 0.0 0.1 12 C pz 0.2 0.0 0.0 0.0 0.0 0.2 12 C px 0.0 0.0 0.0 0.1 0.0 0.0 12 C py 1.4 0.3 0.4 0.6 0.0 0.3 12 C dz2 0.5 0.0 0.5 0.2 0.2 12.2 12 C dxz 1.3 0.5 0.7 0.0 0.0 10.3 12 C dyz 0.8 0.0 0.1 0.0 0.0 0.9 12 C dx2y2 0.8 0.1 0.4 0.8 0.0 4.8 12 C dxy 0.1 0.2 0.1 3.2 0.0 0.3 13 C s 0.0 0.0 0.0 0.1 0.0 0.6 13 C px 0.0 0.1 0.1 1.3 0.0 0.0 13 C py 0.1 0.0 0.0 0.2 0.0 0.0 13 C dz2 0.0 0.0 0.3 0.2 0.0 0.3 13 C dxz 4.7 0.1 0.1 1.5 0.0 0.6 13 C dyz 4.0 0.0 0.3 0.0 0.0 1.6 13 C dx2y2 0.2 0.0 0.3 0.5 0.0 0.4 13 C dxy 0.4 0.0 0.0 0.1 0.0 0.7 14 C s 0.0 0.1 0.0 0.6 0.0 0.0 14 C px 0.0 0.1 0.0 1.3 0.0 0.1 14 C py 0.2 0.0 0.0 0.2 0.0 0.2 14 C dz2 3.5 0.1 0.0 0.2 0.0 0.5 14 C dxz 43.9 0.5 0.6 2.5 0.0 0.8 14 C dyz 2.4 0.1 1.3 1.3 0.0 4.3 14 C dx2y2 0.0 0.2 0.3 1.5 0.0 0.1 14 C dxy 0.9 1.6 0.6 6.3 0.1 2.5 15 O s 0.3 0.0 0.0 0.8 0.0 0.5 15 O pz 2.1 0.0 0.0 0.3 0.0 0.0 15 O px 0.1 0.0 0.0 0.3 0.0 0.4 15 O py 0.1 0.1 0.1 0.9 0.0 0.1 15 O dz2 0.1 0.0 0.0 0.2 0.0 0.4 15 O dxz 4.4 0.0 0.1 0.7 0.0 0.1 15 O dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 15 O dxy 0.1 0.1 0.1 0.5 0.0 0.3 16 O s 0.9 0.8 0.3 2.4 0.0 2.0 16 O pz 0.2 0.0 0.0 0.1 0.0 0.0 16 O px 0.5 0.2 0.1 0.3 0.0 0.4 16 O py 0.1 0.1 0.0 0.4 0.0 0.3 16 O dz2 0.1 0.1 0.0 0.1 0.0 0.0 16 O dxz 0.6 0.0 0.0 0.1 0.0 0.0 16 O dyz 0.2 0.0 0.0 0.1 0.0 0.0 16 O dxy 0.0 0.1 0.0 0.2 0.0 0.4 17 O s 0.1 1.0 0.4 9.2 0.0 0.8 17 O pz 1.1 0.1 0.0 0.0 0.0 0.2 17 O px 1.6 1.1 0.5 2.5 0.0 0.0 17 O py 0.1 0.1 0.1 1.4 0.0 0.0 17 O dz2 0.0 0.3 0.2 2.0 0.0 0.0 17 O dxz 0.2 0.0 0.0 0.0 0.0 0.6 17 O dyz 2.5 0.0 0.0 0.1 0.0 0.0 17 O dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 17 O dxy 0.2 0.0 0.0 0.4 0.0 0.6 18 O s 0.1 0.3 0.5 0.2 0.0 1.7 18 O pz 0.1 0.0 0.2 0.8 0.0 1.9 18 O px 0.2 0.1 0.1 0.1 0.0 0.1 18 O dz2 0.1 0.0 0.1 0.5 0.0 0.5 18 O dyz 0.1 0.0 0.0 0.3 0.0 0.0 18 O dx2y2 0.2 0.0 0.1 0.1 0.0 0.0 18 O dxy 0.0 0.1 0.0 0.5 0.0 0.0 19 C pz 0.0 0.0 0.0 0.1 0.0 1.9 19 C px 0.0 0.2 0.1 1.4 0.0 0.1 19 C dz2 0.0 0.0 0.2 1.0 0.0 0.8 19 C dyz 0.2 0.0 0.0 0.0 0.0 0.3 19 C dx2y2 0.0 0.1 0.0 0.9 0.0 1.4 20 C s 0.0 0.0 0.0 0.1 0.0 0.2 20 C pz 0.0 0.0 0.0 0.0 0.0 0.2 20 C py 0.0 0.0 0.0 0.4 0.0 0.0 20 C dyz 0.1 0.1 0.0 0.2 0.0 0.1 20 C dx2y2 0.0 0.0 0.1 0.4 0.0 0.1 20 C dxy 0.0 0.0 0.0 0.3 0.0 0.0 21 H pz 0.1 6.2 8.5 0.0 0.0 0.4 21 H px 0.0 2.2 1.8 0.1 1.3 0.7 22 H s 0.0 0.3 0.2 0.1 0.1 0.0 22 H pz 0.0 0.4 0.6 0.0 0.1 0.0 22 H px 0.0 0.6 0.1 0.2 2.3 0.0 22 H py 0.1 3.0 0.3 0.0 0.8 0.0 23 H pz 0.0 2.6 0.8 0.6 0.1 0.1 23 H px 0.4 7.3 2.1 1.7 0.3 0.2 23 H py 0.0 0.0 0.1 0.0 0.0 0.3 24 H s 0.0 0.1 0.0 0.0 0.0 0.2 24 H pz 0.4 0.2 0.0 0.0 0.3 0.0 24 H px 0.0 0.2 0.5 0.5 0.6 0.4 24 H py 0.0 0.3 0.0 0.0 0.5 0.0 25 H pz 0.3 2.6 3.3 1.0 0.0 0.5 25 H py 0.3 6.4 0.5 0.0 1.2 0.1 26 H s 0.0 0.0 0.1 0.0 0.1 0.0 26 H pz 0.0 0.2 2.6 0.6 0.9 0.1 26 H px 0.1 0.0 7.8 0.9 0.6 0.0 26 H py 0.1 0.2 2.7 0.4 0.2 0.0 27 H pz 0.1 0.3 5.1 1.1 0.7 0.1 27 H px 0.0 0.5 1.2 0.6 1.7 0.0 27 H py 0.0 0.0 2.4 0.3 0.3 0.2 28 H pz 0.0 0.7 2.4 0.1 0.0 0.0 28 H px 0.1 0.0 1.7 0.2 0.0 0.1 28 H py 0.0 0.2 1.0 0.2 0.3 0.0 29 H pz 0.0 0.0 0.1 0.0 0.3 0.0 29 H px 0.2 2.4 0.9 0.0 0.0 0.0 29 H py 0.2 2.3 1.1 0.0 0.0 0.0 30 H pz 0.1 2.0 0.4 0.0 0.6 0.0 30 H px 0.0 0.1 0.0 0.0 0.0 0.0 30 H py 0.0 0.1 0.1 0.0 0.6 0.0 31 H s 0.0 0.1 0.0 0.0 0.2 0.0 31 H pz 0.0 0.0 0.4 0.0 1.1 0.0 31 H px 0.0 0.3 0.2 0.1 1.9 0.1 31 H py 0.0 0.1 0.0 0.2 2.1 0.0 32 H s 0.0 0.0 0.0 0.0 0.2 0.0 32 H pz 0.1 1.3 0.0 0.3 4.1 0.0 32 H px 0.0 0.3 0.1 0.0 0.2 0.0 32 H py 0.0 0.1 0.1 0.0 0.2 0.0 33 H s 0.0 0.0 0.1 0.0 0.1 0.0 33 H pz 0.2 2.3 0.0 0.2 3.4 0.0 33 H px 0.0 0.0 0.1 0.0 0.4 0.0 34 H px 0.0 0.6 0.3 0.5 6.4 0.1 34 H py 0.0 0.4 0.2 0.1 1.5 0.0 35 H s 0.0 0.0 0.0 0.1 0.0 0.4 35 H pz 0.0 0.0 0.2 0.4 0.0 5.6 35 H px 0.3 0.1 0.0 0.3 0.0 2.7 36 H s 0.0 0.0 0.0 0.0 0.0 0.1 36 H pz 0.2 0.0 0.1 0.3 0.0 3.6 36 H px 0.8 0.1 0.3 0.8 0.0 1.3 36 H py 1.0 0.0 0.0 0.0 0.0 0.5 37 H s 0.0 0.0 0.0 0.1 0.0 0.2 37 H pz 0.0 0.0 0.2 0.4 0.0 5.3 37 H px 0.5 0.0 0.1 1.5 0.1 0.1 37 H py 0.6 0.2 0.2 1.6 0.0 0.1 38 H pz 0.1 0.1 0.0 1.0 0.0 0.1 38 H px 0.4 0.0 0.0 0.1 0.0 0.1 38 H py 0.2 0.0 0.1 1.3 0.0 0.1 39 H pz 0.1 0.0 0.2 0.5 0.0 0.1 39 H px 0.0 0.0 0.0 0.4 0.0 0.0 39 H py 0.0 0.0 0.1 1.2 0.0 0.0 40 H pz 0.5 0.0 0.0 0.2 0.0 0.1 40 H py 0.1 0.0 0.1 0.9 0.0 0.0 264 265 266 267 268 269 1.63740 1.65031 1.65718 1.66534 1.66774 1.67630 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.4 0.3 0.1 0.8 0.1 0.5 0 C pz 0.2 0.0 0.0 0.0 0.1 0.1 0 C px 2.4 0.9 0.4 2.0 0.8 0.1 0 C py 0.0 0.5 0.0 1.4 0.1 0.9 0 C dz2 0.8 0.3 0.4 1.1 2.2 4.8 0 C dxz 1.4 0.0 0.0 0.2 0.0 0.1 0 C dyz 4.3 0.1 0.4 0.0 0.7 0.3 0 C dx2y2 3.3 4.3 1.0 7.5 0.8 0.4 0 C dxy 9.4 0.1 0.0 0.9 0.1 0.1 1 C s 0.6 0.1 0.0 0.3 0.0 0.3 1 C pz 0.2 0.0 0.0 0.1 0.0 0.0 1 C px 4.5 0.0 0.0 0.1 0.4 0.6 1 C py 0.5 0.1 0.1 0.1 0.2 0.1 1 C dz2 1.1 0.9 0.0 1.6 0.3 2.2 1 C dxz 4.6 0.1 0.4 0.1 1.3 0.5 1 C dx2y2 2.1 0.5 0.1 1.6 0.1 0.3 1 C dxy 5.9 0.6 0.0 0.9 0.3 1.0 2 N s 0.8 0.6 0.2 0.8 0.1 0.1 2 N pz 0.7 0.0 0.0 0.1 0.1 0.0 2 N px 0.0 0.5 0.3 0.7 0.5 0.3 2 N py 0.2 0.3 0.2 0.4 0.6 0.6 2 N dz2 0.3 0.0 0.0 0.0 0.0 0.0 2 N dxz 0.5 0.1 0.1 0.2 0.2 0.1 2 N dyz 0.2 0.0 0.0 0.0 0.4 0.2 2 N dx2y2 0.1 0.9 0.5 1.5 1.1 0.4 2 N dxy 0.9 0.1 0.1 0.1 0.4 0.2 3 C s 0.0 0.1 0.0 0.1 0.0 0.1 3 C pz 0.0 0.3 0.1 0.1 0.1 0.0 3 C py 0.0 0.2 0.0 0.3 0.0 0.1 3 C dz2 0.4 0.0 0.1 0.0 0.1 0.0 3 C dxz 0.0 0.0 0.0 0.1 0.2 0.0 3 C dyz 0.0 1.1 0.4 0.7 0.5 0.0 3 C dx2y2 0.1 0.1 0.0 0.0 0.1 0.0 3 C dxy 0.1 0.1 0.0 0.2 0.0 0.2 4 C s 0.1 0.2 0.1 0.3 0.2 0.0 4 C pz 0.0 0.0 0.1 0.0 0.3 0.5 4 C px 0.7 0.2 0.0 0.7 0.2 0.8 4 C py 0.4 0.4 0.1 0.6 0.2 0.1 4 C dz2 0.2 0.4 0.0 1.1 0.4 2.5 4 C dxz 0.7 0.0 0.0 0.1 0.1 0.0 4 C dyz 0.0 0.0 0.0 0.0 0.1 0.1 4 C dx2y2 3.2 0.0 0.0 0.0 0.0 0.0 4 C dxy 0.1 2.3 0.2 6.3 0.0 1.3 5 S s 0.1 0.2 0.0 0.2 0.0 0.0 5 S pz 1.1 0.0 0.0 0.1 0.0 0.0 5 S px 0.3 0.1 0.0 0.1 0.0 0.0 5 S py 1.5 0.0 0.0 0.0 0.1 0.1 5 S dxz 0.3 0.0 0.0 0.0 0.0 0.0 5 S dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 5 S dxy 0.1 0.0 0.0 0.1 0.0 0.0 6 O s 5.0 0.3 0.0 0.4 0.1 0.4 6 O pz 0.2 0.1 0.0 0.0 0.1 0.0 6 O py 0.6 0.0 0.0 0.0 0.0 0.1 6 O dyz 0.6 0.0 0.0 0.0 0.0 0.1 6 O dx2y2 0.5 0.0 0.0 0.0 0.0 0.0 7 O s 0.8 0.2 0.0 0.0 0.1 0.0 7 O pz 0.5 0.0 0.0 0.0 0.0 0.0 7 O dz2 0.3 0.0 0.0 0.0 0.0 0.0 7 O dyz 0.2 0.0 0.0 0.0 0.0 0.0 8 N s 0.8 0.0 0.0 0.0 0.0 0.2 8 N pz 0.0 0.0 0.0 0.0 0.0 0.1 8 N px 0.2 0.0 0.0 0.1 0.1 0.1 8 N py 0.3 0.0 0.0 0.0 0.0 0.0 8 N dz2 0.2 0.0 0.0 0.0 0.1 0.3 8 N dxz 0.0 0.1 0.0 0.0 0.0 0.3 8 N dx2y2 0.2 0.1 0.1 0.0 0.1 0.5 8 N dxy 0.2 0.0 0.0 0.0 0.0 0.0 9 C px 0.1 0.0 0.0 0.0 0.1 0.0 9 C dxz 0.1 0.0 0.0 0.0 0.0 0.1 9 C dx2y2 1.3 0.0 0.0 0.0 0.0 0.1 10 C pz 0.0 0.0 0.0 0.0 0.0 0.5 10 C px 0.0 0.0 0.0 0.0 0.0 0.2 10 C dz2 0.2 0.0 0.0 0.0 0.0 0.1 10 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 10 C dyz 0.0 0.0 0.0 0.0 0.0 0.3 10 C dxy 0.2 0.0 0.0 0.0 0.0 0.4 11 C s 0.0 0.2 0.1 0.1 0.4 0.1 11 C py 0.0 0.0 0.0 0.3 0.0 0.1 11 C dz2 0.1 0.6 2.4 0.6 2.2 1.1 11 C dxz 0.5 3.7 3.7 0.0 0.9 0.1 11 C dyz 0.0 0.7 0.9 0.6 0.0 0.0 11 C dx2y2 0.2 0.5 1.4 0.1 0.1 0.2 11 C dxy 0.0 0.1 0.1 0.4 0.0 0.0 12 C s 0.0 0.1 0.0 0.1 0.1 0.0 12 C pz 0.0 0.0 0.1 0.1 0.0 0.0 12 C py 0.0 0.1 0.3 0.8 0.2 1.0 12 C dz2 0.3 6.3 8.9 0.5 10.7 2.8 12 C dxz 0.2 0.6 0.5 2.7 6.7 0.6 12 C dyz 0.0 0.0 0.2 0.7 0.0 0.0 12 C dx2y2 0.3 0.2 3.4 0.1 0.4 0.3 12 C dxy 0.0 0.7 0.7 0.1 0.4 0.1 13 C s 0.0 0.7 0.0 0.1 0.2 0.0 13 C px 0.0 0.2 0.1 0.0 0.0 0.0 13 C dz2 0.0 1.0 0.0 0.3 0.9 0.1 13 C dxz 0.0 1.1 2.1 0.8 0.7 2.6 13 C dyz 0.0 0.5 0.6 1.3 0.0 0.0 13 C dx2y2 0.0 0.0 0.0 0.3 0.1 0.1 13 C dxy 0.0 0.8 0.4 0.3 0.1 0.2 14 C py 0.0 0.0 0.2 0.1 0.1 0.2 14 C dz2 0.0 0.0 0.4 0.2 0.2 0.3 14 C dxz 0.1 0.0 3.9 0.2 0.2 0.1 14 C dyz 0.0 0.1 0.0 2.9 0.4 0.2 14 C dx2y2 0.0 0.9 1.0 0.0 0.0 0.2 14 C dxy 0.0 3.0 0.2 0.2 2.5 0.0 15 O s 0.1 0.2 0.3 0.1 0.8 0.0 15 O px 0.0 0.3 0.1 0.0 0.1 0.0 15 O py 0.0 0.1 0.2 0.0 0.2 0.1 15 O dxz 0.0 0.1 0.5 0.0 0.1 0.0 15 O dxy 0.0 0.4 0.0 0.0 0.3 0.0 16 O s 0.1 0.4 0.1 0.3 0.3 0.4 16 O px 0.0 0.1 0.0 0.1 0.1 0.1 16 O dz2 0.0 0.0 0.0 0.0 0.1 0.1 16 O dxz 0.0 0.0 0.2 0.0 0.0 0.2 16 O dyz 0.0 0.1 0.1 0.0 0.0 0.1 16 O dx2y2 0.0 0.0 0.1 0.0 0.1 0.2 17 O s 0.0 0.2 1.2 0.2 0.0 0.6 17 O pz 0.0 0.6 0.1 0.6 0.0 0.0 17 O px 0.0 0.7 0.1 0.0 0.4 0.1 17 O py 0.0 0.3 0.7 0.0 0.1 0.4 17 O dxz 0.0 0.3 0.2 0.0 0.0 0.0 17 O dyz 0.0 0.2 0.1 0.3 0.0 0.1 17 O dx2y2 0.0 0.0 0.5 0.0 0.5 0.2 17 O dxy 0.0 0.1 0.1 0.1 0.3 0.2 18 O s 0.0 0.5 1.6 2.1 1.1 1.9 18 O pz 0.0 0.8 0.9 2.1 0.6 1.6 18 O px 0.0 0.1 0.1 0.1 0.4 0.9 18 O py 0.0 0.1 1.1 0.3 0.1 0.0 18 O dz2 0.0 0.4 0.0 0.0 0.1 0.0 18 O dxz 0.0 0.1 0.0 0.1 0.2 0.6 18 O dyz 0.0 0.2 0.8 0.2 0.1 0.0 18 O dx2y2 0.0 0.0 0.1 0.1 0.1 0.1 18 O dxy 0.0 0.0 0.1 0.1 0.2 0.0 19 C pz 0.1 3.3 1.3 1.4 0.1 0.0 19 C px 0.0 0.3 0.2 0.2 0.3 0.3 19 C py 0.0 0.1 0.5 0.1 0.8 0.3 19 C dz2 0.0 2.1 0.0 0.7 0.6 0.4 19 C dxz 0.0 0.0 0.1 0.0 0.5 0.1 19 C dyz 0.0 1.5 1.0 0.7 0.6 0.1 19 C dx2y2 0.0 0.1 1.5 0.1 1.0 0.7 19 C dxy 0.0 0.3 0.3 0.2 0.2 0.1 20 C s 0.0 0.1 0.0 0.1 0.0 0.0 20 C pz 0.0 0.1 0.5 0.9 0.5 1.3 20 C px 0.0 0.1 0.3 0.1 0.3 0.8 20 C py 0.0 0.3 2.2 0.7 1.4 0.9 20 C dz2 0.0 0.1 0.2 0.6 0.4 1.6 20 C dxz 0.0 0.0 0.1 0.1 0.1 0.2 20 C dyz 0.0 0.0 0.6 0.8 0.0 0.0 20 C dx2y2 0.0 0.3 1.0 0.7 0.0 0.4 20 C dxy 0.0 0.1 1.5 0.2 2.0 1.9 21 H s 0.1 0.1 0.0 0.3 0.0 0.1 21 H pz 1.6 0.0 0.0 0.2 0.0 0.2 21 H px 3.2 0.0 0.3 0.0 1.7 1.5 21 H py 0.4 0.8 0.1 2.1 0.1 0.6 22 H pz 0.0 0.1 0.2 0.1 0.5 1.0 22 H px 0.3 0.1 0.1 0.2 0.0 0.2 22 H py 1.3 0.8 1.1 0.3 3.9 2.9 23 H pz 0.4 0.1 0.0 0.1 0.3 0.8 23 H px 0.1 0.1 0.0 0.0 1.3 0.4 23 H py 0.0 0.5 0.0 0.4 0.2 0.3 24 H s 0.0 0.1 0.0 0.1 0.4 0.0 24 H pz 0.0 1.0 0.6 0.5 0.9 1.2 24 H px 0.9 0.7 0.0 1.3 0.2 0.0 24 H py 0.2 0.1 0.2 0.0 0.4 1.0 25 H pz 1.4 1.4 0.2 1.4 0.7 0.5 25 H px 0.3 0.0 0.0 0.1 0.0 0.0 25 H py 0.0 0.2 0.0 0.6 0.1 0.3 26 H s 0.0 0.0 0.0 0.1 0.2 0.2 26 H pz 0.0 0.0 0.1 0.0 0.4 1.7 26 H px 1.0 0.0 0.0 0.5 0.0 0.6 26 H py 1.3 0.9 0.5 1.3 1.0 0.1 27 H s 0.0 0.0 0.0 0.1 0.1 0.0 27 H pz 0.0 0.0 0.1 0.0 0.4 0.7 27 H px 2.7 0.5 1.4 0.0 4.0 3.9 27 H py 0.6 0.0 0.0 0.2 0.0 0.1 28 H s 0.0 0.0 0.0 0.2 0.0 0.0 28 H pz 0.2 0.1 0.1 0.1 0.6 0.3 28 H px 0.5 2.0 0.2 4.0 0.0 0.8 28 H py 2.8 0.6 0.3 0.3 1.0 0.1 29 H px 1.4 0.0 0.0 0.0 0.1 0.2 29 H py 0.3 0.0 0.0 0.1 0.0 0.1 30 H pz 1.3 0.0 0.0 0.0 0.0 0.2 30 H px 0.9 0.0 0.0 0.0 0.1 0.0 30 H py 0.0 0.0 0.0 0.0 0.1 0.5 31 H px 1.7 0.0 0.0 0.1 0.3 0.1 32 H s 0.0 0.0 0.0 0.0 0.0 0.1 32 H pz 0.0 0.2 0.1 0.1 0.2 2.3 32 H py 0.3 0.0 0.0 0.0 0.0 0.1 33 H s 0.1 0.0 0.0 0.0 0.0 0.0 33 H pz 0.4 0.0 0.0 0.0 0.0 0.8 33 H px 0.4 0.1 0.0 0.1 0.0 0.4 33 H py 0.5 0.0 0.0 0.0 0.0 0.1 34 H s 0.0 0.0 0.0 0.0 0.0 0.1 34 H pz 0.1 0.0 0.0 0.0 0.0 0.4 34 H px 0.1 0.3 0.1 0.1 0.1 1.2 34 H py 0.7 0.0 0.0 0.0 0.0 0.2 35 H s 0.0 0.8 0.1 0.3 0.0 0.0 35 H pz 0.2 8.8 2.9 3.0 0.1 0.0 35 H px 0.1 0.3 1.1 0.0 0.6 0.3 35 H py 0.0 0.8 1.7 0.4 1.6 0.5 36 H pz 0.2 6.9 2.3 2.9 0.2 0.0 36 H px 0.1 1.1 0.0 0.2 0.4 0.4 36 H py 0.0 0.1 0.7 0.3 1.4 0.3 37 H s 0.0 0.5 0.6 0.2 0.3 0.1 37 H pz 0.2 5.8 1.9 2.5 0.3 0.0 37 H px 0.0 3.6 0.2 1.4 0.1 0.4 37 H py 0.0 0.0 1.2 0.0 1.6 0.8 38 H s 0.0 0.1 0.8 0.5 0.1 0.0 38 H pz 0.0 0.0 0.1 0.5 2.8 3.1 38 H px 0.0 0.1 0.0 0.1 1.1 1.5 38 H py 0.0 0.8 6.2 2.4 2.5 1.6 39 H s 0.0 0.0 0.3 0.0 0.6 0.9 39 H pz 0.0 0.4 4.1 2.6 0.1 0.4 39 H px 0.0 0.2 0.6 0.0 1.8 3.8 39 H py 0.0 0.8 4.4 1.3 2.1 1.2 40 H s 0.0 0.0 0.0 0.0 0.0 0.1 40 H pz 0.0 0.4 0.3 1.0 0.7 2.3 40 H px 0.0 0.0 0.6 0.1 0.8 1.1 40 H py 0.0 0.4 5.4 1.3 3.0 2.0 270 271 272 273 274 275 1.67991 1.68263 1.68749 1.69855 1.70566 1.71222 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.3 0.2 0.0 0.0 0.2 0.0 0 C pz 0.0 0.1 0.0 0.0 0.4 0.0 0 C px 0.1 0.3 0.0 0.0 0.1 0.1 0 C py 0.4 0.3 0.0 0.0 0.0 0.1 0 C dz2 0.5 1.5 0.4 0.0 0.6 0.0 0 C dxz 0.1 0.0 0.0 0.1 2.1 0.0 0 C dyz 0.4 1.6 0.0 0.0 0.0 0.0 0 C dx2y2 1.4 0.0 0.0 0.0 0.1 0.1 0 C dxy 0.0 1.4 0.0 0.0 0.3 0.3 1 C s 0.2 0.0 0.0 0.0 0.1 0.0 1 C px 0.1 0.2 0.1 0.0 0.0 0.0 1 C py 0.0 0.0 0.0 0.0 0.1 0.0 1 C dz2 1.3 0.0 0.2 0.1 0.8 0.0 1 C dxz 0.1 0.6 0.2 0.2 3.4 0.0 1 C dx2y2 0.6 0.1 0.0 0.0 1.1 0.3 1 C dxy 0.2 0.3 0.1 0.0 0.0 0.1 2 N s 0.1 0.1 0.0 0.0 0.5 0.1 2 N pz 0.1 0.1 0.0 0.1 0.2 0.0 2 N px 0.0 0.1 0.0 0.0 1.0 0.1 2 N py 0.1 0.1 0.1 0.1 0.1 0.0 2 N dz2 0.0 0.2 0.0 0.0 0.0 0.0 2 N dxz 0.0 0.0 0.0 0.0 0.3 0.0 2 N dyz 0.0 0.0 0.1 0.0 0.8 0.0 2 N dx2y2 0.0 0.0 0.1 0.0 0.2 0.0 2 N dxy 0.0 0.1 0.0 0.0 0.7 0.0 3 C s 0.1 0.2 0.0 0.2 0.2 0.0 3 C pz 0.0 0.0 0.0 0.1 0.6 0.1 3 C px 0.0 0.0 0.1 0.0 0.4 0.0 3 C py 0.1 0.2 0.0 0.0 0.1 0.0 3 C dz2 0.0 0.3 0.0 0.0 0.9 0.1 3 C dxz 0.0 0.1 0.2 0.0 1.1 0.0 3 C dyz 0.0 0.0 0.0 0.0 0.1 0.2 3 C dx2y2 0.0 0.1 0.2 0.3 0.0 0.0 3 C dxy 0.1 0.6 0.0 0.1 0.1 0.0 4 C pz 0.0 0.2 0.2 0.1 4.2 0.0 4 C px 0.1 1.1 0.1 0.0 1.3 0.0 4 C py 0.4 0.1 0.0 0.0 1.1 0.5 4 C dz2 0.2 1.2 0.4 0.1 2.3 0.1 4 C dxz 0.2 0.3 0.0 0.0 1.3 0.2 4 C dyz 0.0 0.4 0.1 0.0 0.4 0.3 4 C dx2y2 0.0 0.4 0.0 0.0 2.1 0.1 4 C dxy 1.1 0.7 0.0 0.0 1.9 0.2 5 S pz 0.1 0.0 0.0 0.0 0.3 0.0 5 S dxz 0.0 0.0 0.0 0.0 0.2 0.0 5 S dxy 0.0 0.1 0.0 0.0 0.1 0.0 6 O s 0.1 0.0 0.0 0.0 0.6 0.0 6 O px 0.1 0.0 0.0 0.0 0.1 0.1 6 O py 0.0 0.0 0.0 0.0 0.1 0.0 7 O s 0.5 0.8 0.0 0.0 0.1 0.0 7 O pz 0.2 0.4 0.0 0.0 0.0 0.0 7 O dz2 0.0 0.1 0.0 0.0 0.0 0.0 8 N s 1.1 1.4 0.0 0.0 0.1 0.1 8 N pz 0.5 0.6 0.0 0.0 0.0 0.1 8 N px 0.1 0.2 0.0 0.0 0.1 0.0 8 N py 0.2 0.3 0.0 0.0 0.0 0.0 8 N dz2 0.5 0.6 0.0 0.0 0.5 0.1 8 N dxz 0.8 0.8 0.0 0.0 0.0 0.0 8 N dx2y2 0.7 0.5 0.1 0.0 0.3 0.0 8 N dxy 0.2 0.3 0.0 0.0 0.0 0.0 9 C pz 0.1 0.1 0.0 0.0 0.5 0.1 9 C px 0.1 0.1 0.0 0.0 0.8 0.4 9 C py 0.2 0.2 0.0 0.0 0.0 0.1 9 C dz2 0.2 0.3 0.0 0.0 0.0 0.3 9 C dxz 0.0 0.0 0.0 0.0 0.8 0.5 9 C dyz 0.0 0.0 0.0 0.0 0.1 0.1 9 C dx2y2 1.1 1.3 0.0 0.0 0.6 0.1 10 C pz 1.4 1.8 0.0 0.0 0.0 0.1 10 C px 0.8 1.0 0.0 0.0 0.1 0.1 10 C py 0.1 0.2 0.0 0.0 0.1 0.2 10 C dz2 0.6 1.0 0.0 0.0 0.2 0.3 10 C dxz 0.4 0.7 0.0 0.0 0.1 0.2 10 C dyz 1.0 1.2 0.0 0.0 0.0 0.0 10 C dx2y2 0.0 0.0 0.0 0.0 0.3 0.0 10 C dxy 1.5 1.8 0.0 0.0 0.0 0.0 11 C s 0.1 0.2 0.4 1.1 0.0 0.2 11 C py 0.0 0.0 0.8 0.1 0.0 0.1 11 C dz2 0.6 1.2 1.8 0.9 0.1 1.7 11 C dxz 4.3 2.3 0.4 3.1 0.1 4.9 11 C dyz 0.0 0.0 0.6 1.6 0.0 1.1 11 C dx2y2 0.3 0.2 1.1 11.1 0.0 0.7 11 C dxy 0.1 0.2 1.3 1.3 0.0 0.8 12 C s 0.1 0.1 0.5 1.4 0.0 0.3 12 C pz 0.0 0.0 0.0 0.4 0.0 0.1 12 C py 0.2 0.0 0.1 1.3 0.0 0.0 12 C dz2 2.1 4.1 0.0 0.8 0.1 1.6 12 C dxz 3.9 4.2 1.2 5.4 0.5 0.7 12 C dyz 0.4 0.3 0.0 0.3 0.0 0.1 12 C dx2y2 0.0 0.0 3.2 11.5 0.1 0.4 12 C dxy 0.4 0.3 0.3 2.9 0.1 1.0 13 C s 0.6 0.4 0.1 0.6 0.0 0.0 13 C px 0.3 0.2 0.2 1.1 0.0 0.5 13 C py 0.1 0.1 0.4 0.9 0.0 0.5 13 C dz2 0.2 0.2 0.0 0.6 0.0 0.4 13 C dxz 1.9 0.2 0.4 0.4 0.0 2.5 13 C dyz 0.6 0.2 0.3 2.1 0.0 1.0 13 C dx2y2 0.1 0.2 1.3 3.3 0.0 2.0 13 C dxy 0.4 0.1 0.0 0.4 0.2 3.4 14 C s 0.0 0.1 0.2 1.0 0.0 0.1 14 C px 0.0 0.0 0.5 0.4 0.0 0.1 14 C py 0.0 0.1 0.4 0.3 0.0 0.3 14 C dz2 0.0 0.0 0.4 3.5 0.1 0.5 14 C dxz 1.1 0.5 1.5 0.1 0.2 0.9 14 C dyz 0.9 0.9 1.5 0.2 0.0 0.2 14 C dx2y2 0.2 0.4 0.2 5.7 0.0 2.5 14 C dxy 0.6 0.5 1.6 3.2 0.1 0.2 15 O s 0.1 0.1 0.2 1.0 0.0 0.2 15 O px 0.1 0.1 0.1 0.1 0.0 0.0 15 O py 0.0 0.0 0.3 0.2 0.0 0.0 15 O dz2 0.0 0.0 0.1 0.1 0.0 0.0 15 O dxz 0.1 0.0 0.1 0.1 0.0 0.1 15 O dx2y2 0.1 0.1 0.2 0.8 0.0 0.0 15 O dxy 0.2 0.2 0.4 0.1 0.0 0.0 16 O s 0.2 0.0 0.3 3.2 0.0 0.1 16 O px 0.0 0.0 0.1 0.3 0.0 0.0 16 O py 0.0 0.0 0.1 0.1 0.0 0.0 16 O dz2 0.0 0.0 0.0 0.3 0.0 0.0 16 O dxz 0.3 0.1 0.1 0.1 0.0 0.3 16 O dyz 0.1 0.0 0.0 0.0 0.0 0.1 16 O dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 16 O dxy 0.0 0.0 0.0 0.9 0.0 0.0 17 O s 0.1 0.3 0.9 0.6 0.0 0.4 17 O pz 0.0 0.1 0.1 0.0 0.0 0.0 17 O px 0.1 0.1 1.1 0.2 0.1 0.6 17 O py 0.0 0.1 1.7 0.5 0.0 0.0 17 O dz2 0.0 0.0 0.5 0.1 0.0 0.0 17 O dxz 0.0 0.0 0.4 0.0 0.0 0.0 17 O dyz 0.0 0.0 0.0 0.1 0.0 0.2 17 O dx2y2 0.1 0.0 1.6 0.0 0.0 0.3 17 O dxy 0.1 0.0 0.0 1.1 0.0 0.1 18 O s 0.2 0.1 0.3 0.2 0.0 0.9 18 O pz 0.7 0.1 0.1 0.2 0.0 0.6 18 O px 0.4 0.0 0.0 0.1 0.0 0.3 18 O py 0.2 0.1 0.1 0.0 0.0 0.1 18 O dz2 0.1 0.1 0.1 0.6 0.0 3.0 18 O dxz 0.5 0.1 0.0 0.2 0.0 0.2 18 O dxy 0.0 0.1 0.3 0.0 0.0 0.2 19 C s 0.0 0.0 0.3 0.0 0.0 0.0 19 C pz 0.3 0.2 0.4 0.0 0.0 0.1 19 C px 0.0 0.0 1.2 0.0 0.0 1.0 19 C py 0.1 0.1 5.5 0.1 0.1 1.2 19 C dz2 0.0 0.0 6.2 0.0 0.0 0.0 19 C dxz 0.1 0.0 3.3 0.0 0.1 0.2 19 C dyz 0.1 0.1 1.5 0.4 0.1 1.9 19 C dx2y2 0.4 0.1 1.7 0.0 0.0 0.9 19 C dxy 0.1 0.0 1.2 0.7 0.0 0.7 20 C s 0.1 0.0 0.0 0.2 0.0 0.5 20 C pz 0.3 0.0 0.3 1.2 0.0 3.3 20 C px 1.6 0.6 0.0 0.0 0.0 0.1 20 C py 0.8 0.2 0.1 0.1 0.0 0.3 20 C dz2 0.9 0.1 0.2 1.2 0.0 3.7 20 C dxz 0.0 0.0 0.1 0.3 0.0 2.2 20 C dyz 0.8 0.5 0.4 3.1 0.0 2.0 20 C dx2y2 0.3 0.1 0.1 0.0 0.0 1.6 20 C dxy 1.8 0.4 0.0 0.0 0.0 0.1 21 H pz 0.1 0.0 0.0 0.0 0.1 0.0 21 H px 0.0 1.6 0.3 0.0 0.2 0.2 21 H py 1.0 0.0 0.0 0.0 1.1 0.2 22 H pz 0.1 0.4 0.0 0.0 0.0 0.0 22 H px 0.5 0.0 0.1 0.0 1.5 0.2 22 H py 0.1 1.9 0.4 0.1 0.0 0.0 23 H pz 0.0 0.3 0.2 0.1 3.5 0.3 23 H px 0.0 0.0 0.9 0.0 1.1 0.0 23 H py 0.2 0.7 0.0 0.3 0.1 0.1 24 H s 0.2 0.2 0.0 0.6 0.1 0.0 24 H pz 0.1 0.7 0.0 0.2 0.0 0.0 24 H px 0.0 0.4 0.3 0.2 0.8 0.0 24 H py 0.1 0.3 0.0 0.0 0.2 0.0 25 H s 0.0 0.0 0.1 0.0 0.1 0.0 25 H pz 0.0 0.1 0.1 0.0 0.6 0.2 25 H px 0.0 0.2 0.3 0.2 1.3 0.0 25 H py 0.1 0.6 0.0 0.0 0.2 0.1 26 H s 0.0 0.1 0.1 0.0 0.9 0.0 26 H pz 0.1 0.7 0.5 0.0 7.3 0.0 26 H px 0.1 0.6 0.0 0.0 2.6 0.0 26 H py 0.5 0.5 0.0 0.1 2.1 0.7 27 H pz 0.0 0.3 0.3 0.0 7.5 0.0 27 H px 0.0 3.3 0.5 0.0 4.8 0.0 27 H py 0.2 0.0 0.0 0.0 0.2 0.6 28 H s 0.0 0.1 0.0 0.0 1.3 0.0 28 H pz 0.1 0.2 0.3 0.2 6.5 0.0 28 H px 0.5 0.7 0.1 0.0 0.3 0.0 28 H py 0.6 1.0 0.1 0.0 3.8 0.5 29 H s 0.0 0.0 0.0 0.0 0.1 0.1 29 H pz 0.1 0.2 0.0 0.0 0.2 0.3 29 H px 0.1 0.2 0.0 0.0 2.4 0.7 29 H py 0.2 0.2 0.0 0.0 0.6 0.2 30 H s 0.1 0.1 0.0 0.0 0.3 0.1 30 H pz 0.2 0.3 0.0 0.0 2.6 0.0 30 H px 0.8 1.0 0.0 0.0 0.7 0.5 30 H py 1.3 1.4 0.0 0.0 0.0 0.3 31 H pz 0.2 0.1 0.0 0.0 0.8 0.1 31 H px 0.1 0.3 0.1 0.0 1.1 0.9 31 H py 0.0 0.0 0.0 0.0 0.1 0.1 32 H s 0.4 0.5 0.0 0.0 0.0 0.0 32 H pz 5.8 6.5 0.1 0.0 0.0 0.3 32 H px 0.1 0.2 0.0 0.0 0.4 0.3 32 H py 0.0 0.0 0.0 0.0 0.0 0.3 33 H s 0.1 0.1 0.0 0.0 0.1 0.1 33 H pz 3.6 5.1 0.0 0.0 0.0 0.1 33 H px 1.1 1.1 0.0 0.0 0.2 0.3 33 H py 0.5 0.7 0.0 0.0 0.3 0.2 34 H s 0.4 0.6 0.0 0.0 0.0 0.0 34 H pz 1.7 2.4 0.0 0.0 0.0 0.1 34 H px 3.2 3.9 0.0 0.0 0.0 0.0 34 H py 1.2 1.9 0.0 0.0 0.2 0.6 35 H s 0.0 0.0 0.8 0.0 0.0 0.0 35 H pz 0.4 0.2 1.2 0.0 0.0 0.1 35 H px 0.3 0.1 1.0 0.0 0.0 0.9 35 H py 0.2 0.1 8.4 0.0 0.1 1.2 36 H s 0.0 0.0 0.5 0.1 0.0 0.5 36 H pz 0.4 0.2 0.4 0.1 0.0 0.2 36 H px 0.0 0.0 4.4 0.1 0.0 1.1 36 H py 0.1 0.1 9.4 0.6 0.2 3.4 37 H s 0.1 0.0 0.8 0.0 0.0 0.2 37 H pz 0.5 0.3 0.2 0.0 0.0 0.0 37 H px 0.0 0.0 1.8 0.1 0.0 1.0 37 H py 0.2 0.1 7.5 0.6 0.1 1.2 38 H s 0.0 0.0 0.2 0.3 0.0 0.6 38 H pz 0.7 0.0 0.3 2.9 0.0 5.1 38 H px 1.8 0.5 0.0 0.1 0.0 0.0 38 H py 2.1 0.5 0.4 0.4 0.0 1.2 39 H s 0.9 0.2 0.0 0.0 0.0 0.0 39 H pz 0.0 0.0 0.6 0.8 0.0 5.7 39 H px 6.1 2.1 0.0 0.5 0.1 0.0 39 H py 1.2 0.2 0.3 0.0 0.0 0.1 40 H s 0.2 0.1 0.0 0.0 0.0 0.0 40 H pz 2.0 0.5 0.4 2.8 0.0 4.6 40 H px 1.7 0.6 0.0 0.0 0.0 0.1 40 H py 2.2 0.5 0.2 0.0 0.0 0.3 276 277 278 279 280 281 1.71611 1.71849 1.72614 1.72989 1.73713 1.75166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.2 0.0 0.1 0.6 0 C pz 0.0 0.1 0.0 0.0 0.0 0.1 0 C px 0.2 0.1 0.3 0.0 0.2 1.5 0 C py 0.1 0.2 0.0 0.0 0.3 0.3 0 C dz2 0.1 0.1 0.3 0.0 0.0 0.2 0 C dxz 0.2 0.0 0.3 0.2 2.4 0.2 0 C dyz 0.1 0.0 0.2 0.1 1.7 5.4 0 C dx2y2 0.0 0.0 0.1 0.1 0.2 0.3 0 C dxy 0.0 1.0 2.2 0.0 0.0 1.4 1 C s 0.0 0.0 0.1 0.0 0.1 0.2 1 C px 0.1 0.0 0.2 0.0 0.0 0.4 1 C py 0.0 0.1 0.2 0.0 0.0 0.0 1 C dz2 0.1 0.2 0.0 0.2 0.0 0.3 1 C dxz 0.2 0.1 0.1 0.1 0.4 2.2 1 C dx2y2 0.3 0.3 0.5 0.0 0.1 0.1 1 C dxy 0.1 0.1 0.6 0.1 0.2 0.2 2 N s 0.0 0.2 0.1 0.1 0.2 0.4 2 N pz 0.0 0.0 0.1 0.0 0.5 0.6 2 N px 0.4 0.1 0.3 0.0 0.1 0.3 2 N py 0.3 0.5 0.3 0.1 0.9 1.2 2 N dz2 0.1 0.0 0.0 0.1 0.2 0.1 2 N dxz 0.1 0.1 0.2 0.0 0.0 0.0 2 N dyz 0.1 0.1 0.0 0.0 0.1 0.5 2 N dx2y2 0.3 0.1 0.7 0.0 0.0 0.2 2 N dxy 0.1 0.1 0.0 0.0 0.0 0.2 3 C s 0.0 0.1 0.2 0.0 0.0 0.1 3 C pz 0.2 0.1 0.6 0.0 0.0 0.2 3 C px 0.0 0.0 0.1 0.1 0.4 0.2 3 C py 0.2 0.2 0.5 0.0 0.3 0.0 3 C dz2 0.0 0.0 0.0 0.1 0.2 0.4 3 C dxz 0.1 0.0 0.0 0.2 0.3 0.0 3 C dyz 0.4 0.4 1.5 0.1 1.4 0.6 3 C dxy 0.4 0.4 0.8 0.0 0.6 0.1 4 C s 0.1 0.1 0.1 0.0 0.0 0.0 4 C pz 0.2 0.0 0.0 0.4 1.9 0.2 4 C px 0.1 0.0 0.0 0.0 0.1 0.8 4 C py 1.2 1.0 3.5 0.1 0.3 0.1 4 C dz2 0.5 0.3 1.0 0.4 2.6 2.1 4 C dxz 0.9 0.3 2.0 0.1 1.3 1.1 4 C dyz 0.9 1.1 2.9 0.3 2.0 0.8 4 C dx2y2 0.0 0.4 1.8 0.0 0.0 2.1 4 C dxy 0.0 0.1 0.2 0.3 1.4 0.0 5 S s 0.1 0.4 0.2 0.2 0.6 0.1 5 S pz 0.1 0.0 0.0 0.0 0.2 0.4 5 S px 0.3 0.0 0.4 0.0 0.0 0.2 5 S py 0.1 0.4 0.0 0.0 0.0 0.1 5 S dxz 0.0 0.1 0.0 0.0 0.1 0.0 5 S dyz 0.0 0.2 0.0 0.0 0.1 0.0 6 O s 0.4 3.9 0.0 0.3 0.6 0.9 6 O pz 0.0 0.1 0.1 0.0 0.1 0.0 6 O px 1.3 1.1 0.2 0.0 0.0 0.4 6 O py 0.0 0.5 0.0 0.0 0.1 0.2 6 O dyz 0.1 0.4 0.0 0.0 0.1 0.0 6 O dx2y2 0.0 0.2 0.0 0.0 0.0 0.1 7 O s 0.0 0.1 0.5 0.2 1.4 0.3 7 O pz 0.0 0.1 0.1 0.1 0.2 0.0 7 O py 0.0 0.1 0.1 0.0 0.1 0.1 7 O dz2 0.0 0.0 0.1 0.1 0.2 0.0 7 O dyz 0.0 0.1 0.0 0.0 0.0 0.1 8 N s 0.2 0.7 0.4 0.0 0.0 0.0 8 N pz 0.2 0.4 0.3 0.0 0.1 0.3 8 N px 0.0 0.3 0.0 0.1 0.2 0.2 8 N py 0.3 0.1 0.3 0.0 0.1 0.0 8 N dz2 0.5 0.4 0.0 0.0 0.1 0.0 8 N dxz 0.0 0.3 0.1 0.0 0.0 0.0 8 N dyz 0.5 0.0 0.7 0.0 0.1 0.0 8 N dx2y2 0.2 4.5 1.1 0.3 0.4 0.0 8 N dxy 0.1 0.2 0.2 0.0 0.0 0.1 9 C s 0.0 0.1 0.1 0.0 0.0 0.0 9 C pz 0.3 1.6 2.4 0.4 1.9 1.9 9 C px 1.4 1.6 1.1 0.6 1.9 1.8 9 C py 0.6 0.4 0.4 0.0 0.0 0.0 9 C dz2 2.3 0.1 0.7 0.2 0.3 0.2 9 C dxz 1.9 2.3 2.0 0.5 1.5 0.9 9 C dyz 0.9 1.1 2.2 0.2 1.2 1.9 9 C dx2y2 0.2 0.1 0.3 0.5 1.9 1.6 9 C dxy 0.1 0.1 0.0 0.0 0.0 0.3 10 C pz 0.1 0.1 0.5 0.0 0.0 0.1 10 C px 1.4 0.3 0.6 0.0 0.0 0.0 10 C py 3.2 2.6 0.1 0.1 0.0 0.0 10 C dz2 1.4 0.0 0.0 0.0 0.1 0.0 10 C dxz 3.2 0.6 1.3 0.0 0.0 0.1 10 C dyz 0.8 0.7 0.6 0.0 0.0 0.2 10 C dx2y2 0.4 0.1 0.3 0.0 0.1 0.0 10 C dxy 0.3 0.7 0.0 0.1 0.1 0.0 11 C s 0.0 0.0 0.0 0.0 0.0 0.2 11 C px 0.0 0.0 0.0 0.1 0.0 0.0 11 C dz2 0.2 0.0 0.0 1.4 0.4 0.6 11 C dxz 0.8 0.0 0.0 6.7 0.3 0.7 11 C dyz 0.1 0.0 0.0 0.6 0.1 0.1 11 C dx2y2 0.0 0.0 0.1 1.5 0.2 0.0 11 C dxy 0.1 0.0 0.0 0.6 0.4 0.1 12 C py 0.0 0.0 0.0 0.1 0.1 0.0 12 C dz2 0.0 0.0 0.0 2.3 0.1 0.0 12 C dxz 0.0 0.0 0.1 1.8 0.2 2.0 12 C dyz 0.0 0.0 0.0 0.1 0.0 0.1 12 C dx2y2 0.1 0.0 0.0 0.2 0.2 0.8 12 C dxy 0.1 0.2 0.0 1.9 0.0 0.4 13 C s 0.0 0.0 0.0 0.3 0.0 0.2 13 C pz 0.0 0.0 0.0 0.1 0.0 0.0 13 C px 0.1 0.0 0.0 0.4 0.0 0.2 13 C py 0.1 0.0 0.0 0.0 0.0 0.2 13 C dz2 0.2 0.0 0.0 1.6 0.0 0.0 13 C dxz 0.5 0.0 0.0 2.6 0.3 0.6 13 C dyz 0.1 0.0 0.0 0.3 0.1 0.0 13 C dx2y2 0.2 0.0 0.0 0.3 0.1 0.6 13 C dxy 0.5 0.3 0.1 0.5 0.2 0.8 14 C s 0.0 0.0 0.0 0.1 0.0 0.0 14 C px 0.0 0.0 0.0 0.1 0.0 0.0 14 C dz2 0.0 0.0 0.0 1.2 0.5 0.0 14 C dxz 0.1 0.0 0.0 0.4 0.0 0.0 14 C dx2y2 0.3 0.0 0.0 0.0 0.1 0.5 14 C dxy 0.1 0.2 0.0 0.8 0.0 0.0 15 O s 0.0 0.0 0.0 0.8 0.2 0.0 15 O dxz 0.0 0.0 0.0 0.2 0.1 0.0 15 O dx2y2 0.0 0.0 0.0 0.2 0.1 0.0 16 O s 0.0 0.0 0.0 1.3 0.1 0.0 16 O py 0.0 0.0 0.0 0.1 0.0 0.0 16 O dz2 0.0 0.0 0.0 0.2 0.0 0.0 16 O dxz 0.0 0.0 0.0 0.2 0.0 0.0 16 O dxy 0.0 0.0 0.0 0.9 0.0 0.0 17 O s 0.1 0.0 0.0 2.2 1.6 0.8 17 O px 0.1 0.1 0.0 1.8 0.4 0.1 17 O py 0.0 0.0 0.0 0.4 0.1 0.1 17 O dz2 0.0 0.0 0.0 0.7 0.6 0.3 17 O dxz 0.0 0.0 0.0 0.3 0.1 0.0 17 O dx2y2 0.0 0.0 0.0 0.9 0.3 0.0 18 O s 0.3 0.0 0.0 2.3 0.2 0.0 18 O pz 0.1 0.0 0.0 0.3 0.1 0.1 18 O px 0.1 0.0 0.0 0.0 0.0 0.2 18 O py 0.0 0.0 0.0 0.0 0.0 0.1 18 O dz2 0.5 0.0 0.0 0.6 0.1 0.2 18 O dxy 0.0 0.0 0.0 0.2 0.0 0.1 19 C s 0.0 0.0 0.0 0.2 0.1 0.1 19 C pz 0.0 0.0 0.0 0.2 0.1 0.0 19 C px 0.1 0.1 0.0 3.0 0.9 0.2 19 C py 0.2 0.1 0.0 1.3 0.2 0.0 19 C dz2 0.0 0.0 0.0 0.2 0.2 0.1 19 C dxz 0.0 0.0 0.0 0.2 0.0 0.2 19 C dyz 0.2 0.1 0.0 3.1 0.9 0.2 19 C dx2y2 0.1 0.1 0.0 4.4 1.3 0.2 19 C dxy 0.1 0.0 0.0 3.1 1.3 0.1 20 C s 0.1 0.0 0.0 0.1 0.0 0.1 20 C pz 0.5 0.0 0.0 0.4 0.0 0.1 20 C px 0.0 0.0 0.0 0.2 0.0 1.1 20 C py 0.1 0.0 0.0 0.2 0.0 0.3 20 C dz2 0.5 0.0 0.0 0.7 0.0 0.8 20 C dxz 0.3 0.0 0.0 0.3 0.0 0.3 20 C dyz 0.4 0.1 0.0 0.0 0.0 0.2 20 C dx2y2 0.3 0.0 0.0 0.7 0.1 1.2 20 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 21 H pz 0.0 0.0 0.0 0.0 0.6 0.2 21 H px 0.4 0.4 0.2 0.0 0.0 0.0 21 H py 0.2 0.0 0.2 0.1 0.0 0.0 22 H pz 0.1 0.3 0.1 0.0 0.1 0.4 22 H px 0.2 0.1 0.9 0.1 0.6 2.0 22 H py 0.3 1.4 0.2 0.1 3.1 6.0 23 H s 0.1 0.1 0.2 0.0 0.3 0.1 23 H pz 0.0 0.0 0.9 0.0 0.0 2.5 23 H px 0.0 0.0 0.5 0.2 0.5 0.0 23 H py 0.8 0.5 1.8 0.0 0.9 0.1 24 H s 0.1 0.1 0.4 0.0 0.2 0.0 24 H pz 0.3 0.4 0.6 0.3 1.3 1.1 24 H px 0.3 0.0 0.0 0.2 1.3 0.8 24 H py 0.1 0.1 1.0 0.0 0.5 0.1 25 H pz 0.8 0.4 1.4 0.0 0.1 1.0 25 H px 0.0 0.2 0.6 0.1 0.5 0.0 25 H py 0.5 0.4 1.4 0.1 0.8 0.0 26 H s 0.1 0.0 0.1 0.1 0.8 0.3 26 H pz 0.4 0.0 0.1 0.9 5.6 1.6 26 H px 0.0 0.0 0.1 0.1 1.5 4.2 26 H py 1.8 1.1 5.0 0.1 0.2 0.0 27 H s 0.2 0.2 0.8 0.1 0.4 0.0 27 H pz 0.1 0.0 0.1 0.3 1.7 0.0 27 H px 0.3 0.0 0.2 0.0 0.0 0.8 27 H py 1.4 2.0 6.4 0.3 1.3 0.0 28 H s 0.3 0.2 0.7 0.0 0.1 0.1 28 H pz 0.2 0.0 0.1 0.3 2.1 0.3 28 H px 0.2 0.3 0.7 0.1 0.3 0.0 28 H py 2.0 0.9 4.6 0.1 0.1 0.0 29 H s 0.5 0.3 0.8 0.1 0.5 0.4 29 H pz 2.1 0.5 2.7 0.5 2.1 2.8 29 H px 2.6 1.9 1.1 1.0 3.0 1.6 29 H py 1.0 2.0 2.2 0.1 0.2 0.0 30 H s 0.1 0.4 0.0 0.2 0.8 0.6 30 H pz 0.5 1.2 4.0 1.4 5.9 3.9 30 H px 1.5 2.5 0.9 0.8 2.5 2.4 30 H py 1.3 0.3 0.7 0.0 0.0 0.0 31 H s 0.4 0.1 0.1 0.0 0.1 0.2 31 H pz 0.3 9.3 8.3 0.3 2.1 1.8 31 H px 3.1 3.0 1.9 0.7 2.5 2.3 31 H py 0.5 0.0 0.0 0.1 0.0 0.0 32 H s 0.4 0.2 0.4 0.0 0.0 0.0 32 H pz 0.8 0.1 0.1 0.0 0.0 0.0 32 H px 2.7 0.0 1.9 0.1 0.3 0.0 32 H py 8.6 12.4 0.0 0.7 0.5 0.0 33 H s 1.1 0.6 0.1 0.0 0.0 0.0 33 H pz 0.3 0.9 1.7 0.0 0.0 0.1 33 H px 6.9 8.9 0.1 0.1 0.0 0.1 33 H py 2.0 0.2 0.5 0.0 0.1 0.0 34 H pz 0.0 0.1 0.6 0.0 0.0 0.0 34 H px 0.6 0.1 1.2 0.0 0.1 0.2 34 H py 7.9 7.5 0.0 0.1 0.0 0.1 35 H pz 0.0 0.0 0.0 0.3 0.1 0.0 35 H px 0.1 0.0 0.0 2.7 1.1 0.8 35 H py 0.1 0.1 0.0 1.4 0.1 0.0 36 H s 0.1 0.0 0.0 1.1 0.3 0.0 36 H pz 0.0 0.0 0.0 0.9 0.4 0.1 36 H px 0.1 0.1 0.0 6.8 2.6 0.2 36 H py 0.4 0.3 0.0 3.1 0.5 0.0 37 H s 0.0 0.0 0.0 0.2 0.0 0.0 37 H px 0.1 0.1 0.0 2.7 0.7 0.1 37 H py 0.1 0.1 0.0 0.9 0.2 0.1 38 H s 0.1 0.0 0.0 0.1 0.0 0.1 38 H pz 0.9 0.1 0.1 0.3 0.0 0.2 38 H px 0.0 0.0 0.0 0.0 0.0 0.5 38 H py 0.2 0.0 0.0 0.3 0.0 0.4 39 H pz 0.9 0.0 0.0 1.2 0.0 0.0 39 H px 0.0 0.0 0.0 0.1 0.0 1.0 40 H s 0.0 0.0 0.0 0.0 0.0 0.3 40 H pz 0.7 0.0 0.0 0.8 0.0 0.0 40 H px 0.0 0.0 0.0 0.2 0.1 2.2 40 H py 0.1 0.0 0.0 0.3 0.0 0.5 282 283 284 285 286 287 1.75458 1.76243 1.76805 1.77753 1.78400 1.78755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.2 0.1 0.1 0.2 0.0 0.3 0 C px 0.2 0.4 0.1 1.0 0.2 0.0 0 C py 0.2 0.3 0.4 0.4 0.0 0.1 0 C dz2 0.3 0.0 0.0 0.8 0.1 0.5 0 C dxz 0.0 0.0 0.2 1.0 0.2 0.4 0 C dyz 0.9 0.1 0.0 0.0 0.3 2.1 0 C dx2y2 0.3 0.4 0.2 0.3 0.0 0.4 0 C dxy 0.3 0.0 0.0 0.2 0.4 0.7 1 C s 0.0 0.0 0.0 0.5 0.1 0.1 1 C px 0.1 0.0 0.0 0.1 0.1 0.1 1 C py 0.0 0.0 0.0 0.2 0.0 0.0 1 C dz2 0.0 0.0 0.3 1.8 0.8 0.3 1 C dxz 0.6 0.3 0.2 0.2 0.3 0.9 1 C dx2y2 0.0 0.0 0.0 3.0 0.1 0.2 2 N s 0.2 0.1 0.0 1.4 0.1 1.2 2 N pz 0.2 0.5 0.4 0.1 0.0 0.3 2 N px 0.1 0.1 0.4 3.0 0.1 1.0 2 N py 0.4 0.1 0.2 0.2 0.0 0.4 2 N dz2 0.0 0.0 0.0 2.3 0.1 0.3 2 N dxz 0.1 1.2 0.7 0.0 0.0 0.2 2 N dyz 0.2 0.1 0.1 0.0 0.0 0.2 2 N dx2y2 0.2 0.6 0.1 0.0 0.0 0.3 2 N dxy 0.0 0.1 0.0 0.6 0.0 0.4 3 C s 0.1 0.3 0.2 0.0 0.0 0.2 3 C pz 0.1 0.4 0.1 0.5 0.0 0.7 3 C px 0.1 2.5 2.1 1.1 0.1 2.2 3 C py 0.1 2.8 2.4 0.3 0.0 1.7 3 C dz2 0.4 1.8 1.3 1.2 0.0 0.0 3 C dxz 0.1 0.9 1.5 2.2 0.1 2.3 3 C dyz 0.0 0.0 0.1 1.8 0.1 2.1 3 C dx2y2 0.1 2.9 1.6 0.0 0.0 0.3 3 C dxy 0.1 1.1 1.4 0.0 0.0 0.6 4 C s 0.0 0.1 0.0 0.0 0.0 0.2 4 C pz 0.0 0.0 0.1 0.2 0.0 1.3 4 C px 0.2 0.3 0.2 0.2 0.1 0.1 4 C py 0.0 0.2 0.0 0.0 0.0 1.9 4 C dz2 0.2 0.1 0.0 1.3 0.0 0.7 4 C dxz 0.3 0.4 0.4 0.0 0.0 0.0 4 C dyz 0.1 0.3 0.0 0.2 0.0 2.6 4 C dx2y2 0.9 0.2 0.0 0.2 0.4 2.6 4 C dxy 0.0 0.6 0.8 0.1 0.0 0.2 5 S pz 0.2 0.0 0.0 0.2 0.3 0.1 5 S px 0.1 0.0 0.0 0.3 0.0 0.0 5 S py 0.0 0.0 0.0 0.0 0.2 0.0 5 S dz2 0.0 0.0 0.0 0.0 0.1 0.0 6 O s 0.2 0.0 0.0 0.1 0.3 0.4 6 O px 0.1 0.1 0.0 0.5 0.0 0.0 6 O dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 7 O s 0.1 0.0 0.0 0.0 0.1 0.2 7 O dyz 0.0 0.0 0.0 0.0 0.1 0.0 8 N s 0.0 0.0 0.0 0.7 1.4 0.3 8 N pz 0.1 0.0 0.1 0.1 2.6 0.0 8 N px 0.1 0.0 0.0 0.3 1.7 0.1 8 N py 0.0 0.0 0.0 0.0 3.6 0.0 8 N dz2 0.0 0.0 0.0 0.0 0.8 0.3 8 N dxz 0.0 0.0 0.0 0.9 0.1 0.1 8 N dyz 0.0 0.0 0.0 0.5 0.0 0.1 8 N dx2y2 0.0 0.0 0.0 4.5 1.2 2.0 8 N dxy 0.0 0.0 0.0 0.1 1.8 0.0 9 C pz 0.8 0.1 0.0 0.1 0.0 0.0 9 C px 0.6 0.0 0.0 0.1 0.2 0.0 9 C py 0.0 0.0 0.0 0.6 1.4 0.5 9 C dz2 0.0 0.0 0.0 0.7 1.4 1.3 9 C dxz 0.3 0.0 0.1 0.9 0.0 0.3 9 C dyz 0.8 0.1 0.1 0.7 0.2 0.2 9 C dx2y2 0.6 0.0 0.0 1.6 0.0 0.6 9 C dxy 0.2 0.0 0.0 2.5 3.0 1.0 10 C s 0.0 0.0 0.0 0.0 0.3 0.0 10 C pz 0.0 0.0 0.1 2.2 2.7 0.2 10 C px 0.0 0.0 0.0 0.3 3.2 0.1 10 C py 0.0 0.0 0.1 0.6 2.0 0.5 10 C dz2 0.0 0.0 0.0 1.0 0.1 0.1 10 C dxz 0.0 0.0 0.0 0.3 5.9 0.0 10 C dyz 0.1 0.0 0.2 1.2 6.1 0.2 10 C dx2y2 0.0 0.0 0.0 3.8 0.5 2.3 10 C dxy 0.0 0.0 0.1 0.4 4.0 0.2 11 C s 0.1 0.4 0.1 0.0 0.0 0.0 11 C pz 0.0 0.2 0.0 0.0 0.0 0.0 11 C py 0.1 0.1 0.0 0.0 0.0 0.0 11 C dz2 0.6 0.1 0.0 0.0 0.0 1.0 11 C dxz 5.6 1.6 6.9 0.3 0.8 0.0 11 C dyz 0.4 0.5 0.2 0.0 0.1 0.1 11 C dx2y2 0.3 0.0 0.1 0.0 0.0 0.4 11 C dxy 0.4 0.0 0.1 0.0 0.0 0.0 12 C s 0.1 0.1 0.1 0.0 0.0 0.0 12 C px 0.0 0.0 0.1 0.0 0.0 0.0 12 C py 0.0 0.1 0.0 0.0 0.0 0.0 12 C dz2 0.7 0.1 0.6 0.0 0.0 0.8 12 C dxz 3.8 1.3 10.2 0.1 0.7 0.1 12 C dyz 0.3 0.0 0.0 0.0 0.0 0.0 12 C dx2y2 0.7 1.1 0.0 0.0 0.1 0.1 12 C dxy 1.4 1.7 1.5 0.0 0.0 0.0 13 C s 0.2 0.1 0.0 0.0 0.0 0.0 13 C pz 0.2 0.0 0.0 0.0 0.0 0.0 13 C px 0.4 0.8 1.0 0.0 0.0 0.0 13 C py 0.4 0.3 0.1 0.0 0.0 0.0 13 C dz2 0.0 0.1 0.1 0.0 0.2 0.2 13 C dxz 2.9 0.5 1.4 0.1 0.0 0.1 13 C dyz 0.0 0.9 0.0 0.1 0.0 0.0 13 C dx2y2 0.9 1.0 0.3 0.1 0.0 0.0 13 C dxy 2.4 1.7 2.2 0.0 0.0 0.0 14 C py 0.2 0.0 0.1 0.0 0.0 0.0 14 C dz2 0.1 0.1 0.0 0.2 0.1 1.1 14 C dxz 0.9 0.6 0.1 0.1 0.1 0.2 14 C dyz 0.0 0.2 0.0 0.0 0.0 0.1 14 C dx2y2 1.9 0.2 0.4 0.0 0.0 0.5 14 C dxy 0.1 0.0 0.9 0.0 0.0 0.4 15 O s 0.1 0.2 0.2 0.0 0.0 0.1 15 O pz 0.0 0.1 0.1 0.0 0.0 0.0 15 O px 0.1 0.0 0.0 0.0 0.0 0.1 15 O py 0.1 0.2 0.1 0.0 0.0 0.1 15 O dz2 0.3 0.0 0.1 0.0 0.0 0.0 15 O dx2y2 0.2 0.0 0.0 0.0 0.0 0.3 15 O dxy 0.0 0.0 0.1 0.0 0.0 0.1 16 O s 0.0 0.7 0.8 0.0 0.0 0.0 16 O py 0.0 0.1 0.1 0.0 0.0 0.0 16 O dx2y2 0.1 0.1 0.1 0.0 0.0 0.0 16 O dxy 0.0 0.2 0.3 0.0 0.0 0.0 17 O s 2.8 0.5 1.6 0.0 0.0 0.1 17 O px 0.2 0.0 0.1 0.0 0.0 0.0 17 O py 0.2 0.0 0.1 0.0 0.0 0.0 17 O dz2 1.0 0.3 0.8 0.0 0.0 0.2 17 O dxz 0.0 0.0 0.0 0.0 0.0 0.3 17 O dx2y2 0.0 0.0 0.1 0.0 0.0 0.1 18 O s 0.1 1.3 0.5 0.0 0.0 0.1 18 O pz 0.7 0.5 0.3 0.0 0.0 0.0 18 O px 0.9 0.2 0.1 0.0 0.0 0.0 18 O py 0.5 0.1 0.0 0.0 0.0 0.0 18 O dz2 0.2 0.0 0.2 0.0 0.0 0.0 18 O dxz 0.6 1.0 0.9 0.1 0.0 0.0 18 O dyz 0.0 0.4 0.6 0.0 0.0 0.0 18 O dxy 0.3 1.0 0.6 0.0 0.0 0.0 19 C s 0.1 0.0 0.1 0.0 0.0 0.0 19 C pz 0.1 0.0 0.0 0.0 0.0 0.2 19 C px 0.4 0.1 0.3 0.0 0.0 0.0 19 C dz2 0.3 0.1 0.2 0.0 0.0 0.1 19 C dxz 0.4 0.3 0.4 0.1 0.1 1.3 19 C dyz 0.4 0.1 0.6 0.0 0.0 0.0 19 C dx2y2 0.5 0.1 0.2 0.0 0.0 0.1 19 C dxy 0.3 0.0 0.6 0.1 0.1 1.0 20 C s 0.3 0.0 0.0 0.0 0.0 0.0 20 C pz 0.2 0.2 0.0 0.0 0.0 0.0 20 C px 4.4 1.5 0.9 0.0 0.0 0.0 20 C py 1.1 0.4 0.3 0.0 0.0 0.0 20 C dz2 2.9 4.7 3.1 0.1 0.0 0.2 20 C dxz 0.6 0.1 0.0 0.0 0.0 0.0 20 C dyz 0.5 0.4 0.9 0.0 0.0 0.0 20 C dx2y2 5.6 3.0 2.7 0.1 0.0 0.0 20 C dxy 0.6 0.4 0.5 0.0 0.0 0.0 21 H s 0.0 0.0 0.0 0.2 0.0 0.0 21 H pz 0.1 0.0 0.1 0.4 0.2 0.0 21 H px 0.0 0.0 0.0 0.7 0.3 0.4 21 H py 0.0 0.0 0.1 3.7 0.0 0.4 22 H s 0.0 0.0 0.0 0.2 0.0 0.1 22 H pz 0.1 0.2 0.1 0.3 0.1 0.0 22 H px 1.1 2.7 1.2 1.0 0.1 0.7 22 H py 1.0 0.8 0.1 0.0 0.3 0.0 23 H s 0.0 0.1 0.0 0.1 0.0 0.3 23 H pz 0.6 0.9 0.1 0.7 0.1 1.1 23 H px 0.3 2.6 2.1 2.0 0.0 3.0 23 H py 0.0 3.0 3.3 0.3 0.0 1.8 24 H s 0.0 0.9 0.5 0.6 0.0 0.5 24 H pz 0.1 0.0 0.0 2.1 0.3 2.6 24 H px 0.0 3.4 3.1 2.5 0.2 2.1 24 H py 0.0 5.5 3.7 2.2 0.1 1.5 25 H s 0.0 0.7 0.5 0.1 0.0 0.5 25 H pz 0.2 0.4 0.1 0.3 0.0 1.4 25 H px 0.3 5.3 3.8 0.2 0.1 3.2 25 H py 0.2 3.1 2.4 0.5 0.1 0.4 26 H s 0.0 0.0 0.0 0.2 0.0 0.5 26 H pz 0.1 0.0 0.2 0.5 0.0 1.7 26 H px 0.8 0.2 0.0 0.5 0.1 0.5 26 H py 0.0 0.0 0.0 1.0 0.0 0.0 27 H s 0.0 0.1 0.0 0.0 0.0 0.7 27 H pz 0.3 0.2 0.0 0.0 0.1 2.6 27 H px 0.1 0.3 0.5 0.0 0.2 0.0 27 H py 0.0 0.3 0.0 0.0 0.1 5.9 28 H s 0.0 0.2 0.1 0.0 0.0 0.1 28 H pz 0.0 0.0 0.1 0.5 0.0 0.4 28 H px 0.1 1.7 1.2 0.3 0.0 0.5 28 H py 0.0 0.2 0.1 0.1 0.0 1.3 29 H s 0.2 0.0 0.0 0.1 0.2 0.1 29 H pz 1.1 0.1 0.1 1.0 0.1 0.9 29 H px 0.5 0.0 0.0 0.0 0.1 0.1 29 H py 0.0 0.0 0.0 0.0 0.8 0.1 30 H s 0.2 0.0 0.0 0.1 0.0 0.0 30 H pz 1.5 0.1 0.0 0.1 0.7 0.0 30 H px 0.9 0.0 0.0 0.3 0.3 0.0 30 H py 0.0 0.0 0.0 0.0 0.0 0.1 31 H s 0.1 0.0 0.0 0.3 0.4 0.3 31 H pz 0.8 0.0 0.0 0.1 0.0 0.1 31 H px 0.8 0.0 0.0 0.1 0.7 0.2 31 H py 0.1 0.0 0.0 5.4 2.9 3.0 32 H s 0.0 0.0 0.0 0.6 0.2 0.1 32 H pz 0.0 0.0 0.0 2.8 2.3 0.7 32 H px 0.0 0.0 0.1 2.5 12.9 0.5 32 H py 0.0 0.1 0.1 0.0 2.0 0.1 33 H s 0.0 0.0 0.0 0.3 0.0 0.3 33 H pz 0.0 0.0 0.1 1.6 5.1 0.1 33 H px 0.1 0.0 0.0 0.0 4.6 0.0 33 H py 0.0 0.0 0.2 3.5 3.0 3.2 34 H s 0.0 0.0 0.0 0.3 0.3 0.0 34 H pz 0.0 0.0 0.1 3.9 1.6 0.1 34 H px 0.1 0.0 0.0 0.1 3.8 0.2 34 H py 0.1 0.0 0.2 0.3 2.7 0.2 35 H pz 0.0 0.0 0.0 0.0 0.0 0.4 35 H px 1.6 0.6 1.1 0.1 0.1 1.3 36 H pz 0.2 0.1 0.2 0.0 0.0 0.0 36 H px 0.7 0.0 0.7 0.1 0.1 1.1 36 H py 0.0 0.0 0.0 0.0 0.0 0.4 37 H px 0.2 0.0 0.1 0.0 0.0 0.0 37 H py 0.1 0.1 0.2 0.0 0.0 0.1 38 H s 0.3 0.3 0.3 0.0 0.0 0.0 38 H pz 0.2 0.1 0.8 0.0 0.0 0.0 38 H px 1.4 0.7 0.2 0.0 0.0 0.0 38 H py 1.5 1.3 1.1 0.0 0.0 0.0 39 H s 0.1 0.0 0.0 0.0 0.0 0.0 39 H pz 0.0 0.3 0.1 0.0 0.0 0.0 39 H px 3.3 0.8 0.2 0.0 0.0 0.0 39 H py 0.2 0.1 0.0 0.0 0.0 0.0 40 H s 1.1 0.7 0.5 0.0 0.0 0.0 40 H pz 0.1 1.1 0.8 0.0 0.0 0.1 40 H px 9.6 7.0 5.7 0.2 0.0 0.1 40 H py 2.1 0.7 0.4 0.0 0.0 0.0 288 289 290 291 292 293 1.79064 1.80067 1.80519 1.81673 1.81999 1.82589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.1 0.2 0.2 0.3 0.0 0 C px 0.1 0.0 0.0 0.1 0.1 0.1 0 C py 0.0 0.1 0.2 0.1 0.2 0.3 0 C dz2 0.0 0.5 0.9 0.8 2.9 2.7 0 C dxz 0.0 0.0 0.1 0.1 0.1 0.0 0 C dyz 0.2 0.0 0.3 0.1 0.0 0.0 0 C dx2y2 0.0 0.1 0.2 0.0 0.3 0.4 0 C dxy 0.1 0.0 0.1 0.0 0.1 0.3 1 C s 0.0 0.1 0.1 0.2 0.2 0.2 1 C px 0.0 0.1 0.1 0.0 0.0 0.4 1 C py 0.0 0.1 0.1 0.3 0.1 0.0 1 C dz2 0.1 0.4 0.2 1.0 0.1 0.5 1 C dx2y2 0.0 0.5 1.2 1.5 1.3 0.1 1 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 2 N s 0.5 0.0 0.1 0.0 0.2 0.7 2 N pz 0.3 0.1 0.0 0.0 0.0 0.0 2 N px 0.8 0.0 0.0 0.1 0.4 0.4 2 N py 0.0 0.3 0.1 0.2 1.1 1.0 2 N dz2 0.7 0.1 0.1 0.3 2.2 3.8 2 N dxz 0.1 0.0 0.0 0.0 0.0 0.1 2 N dyz 0.0 0.0 0.0 0.0 0.1 0.2 2 N dx2y2 0.1 0.1 0.1 0.0 0.0 0.0 2 N dxy 0.0 0.1 0.3 0.1 0.4 0.0 3 C pz 0.5 0.0 0.0 0.0 0.7 1.5 3 C px 0.6 0.0 0.2 0.0 0.4 0.6 3 C py 0.0 0.4 0.1 0.0 0.5 0.8 3 C dz2 0.0 0.0 0.2 0.0 0.2 0.2 3 C dxz 1.4 0.0 0.1 0.2 0.5 1.3 3 C dyz 0.9 0.0 0.0 0.0 0.2 0.1 3 C dx2y2 0.0 0.0 0.2 0.0 1.7 4.0 3 C dxy 0.3 0.4 0.2 0.2 1.8 2.8 4 C pz 0.1 0.1 0.2 0.1 0.2 0.1 4 C px 0.1 0.0 0.0 0.1 0.1 0.5 4 C py 0.1 0.1 0.3 0.0 0.1 0.2 4 C dz2 0.0 0.0 0.0 0.1 0.0 0.1 4 C dyz 0.2 0.0 0.2 0.0 0.1 0.3 4 C dx2y2 0.5 0.1 0.6 0.2 0.1 0.0 4 C dxy 0.1 0.0 0.1 0.2 0.0 0.2 5 S s 0.0 0.0 0.1 0.3 0.0 0.1 5 S px 0.0 0.0 0.1 0.5 0.5 0.0 5 S dxy 0.0 0.0 0.0 0.2 0.2 0.0 7 O s 0.1 0.2 0.4 0.7 0.2 0.1 7 O pz 0.0 0.0 0.1 0.1 0.0 0.0 7 O py 0.0 0.0 0.1 0.0 0.2 0.1 7 O dz2 0.0 0.0 0.1 0.1 0.1 0.0 8 N s 0.0 0.3 0.9 2.4 0.8 0.8 8 N pz 0.0 0.0 0.2 0.8 0.2 1.0 8 N px 0.0 0.3 0.1 2.1 0.5 0.3 8 N py 0.0 0.0 0.0 0.6 0.2 0.9 8 N dz2 0.0 1.0 5.9 1.6 0.9 0.0 8 N dxz 0.0 0.1 1.4 0.4 0.3 0.2 8 N dyz 0.0 0.1 0.0 2.0 0.5 0.6 8 N dx2y2 0.3 0.4 0.5 0.1 0.0 1.2 8 N dxy 0.0 0.0 0.0 0.0 0.0 0.2 9 C s 0.0 0.0 0.1 0.1 0.0 0.3 9 C pz 0.0 0.1 0.4 0.4 0.1 0.4 9 C px 0.0 0.1 0.0 0.0 0.0 0.4 9 C py 0.1 0.6 1.4 2.8 0.5 2.2 9 C dz2 0.2 1.3 5.8 0.0 0.0 0.3 9 C dxz 0.0 0.0 0.1 0.2 0.0 0.4 9 C dyz 0.0 0.0 0.0 3.4 0.4 3.3 9 C dx2y2 0.0 0.0 0.1 0.4 0.0 2.2 9 C dxy 0.2 0.3 0.2 2.6 1.0 0.4 10 C pz 0.0 0.1 1.9 0.5 0.4 0.4 10 C px 0.1 0.1 0.1 1.1 0.1 0.3 10 C py 0.0 0.5 1.0 0.0 0.0 0.1 10 C dz2 0.1 0.7 8.6 5.7 2.3 0.1 10 C dxz 0.1 0.7 1.4 0.0 0.1 0.2 10 C dyz 0.0 0.1 0.0 0.1 0.1 0.3 10 C dx2y2 0.4 0.6 0.7 0.0 0.2 0.7 10 C dxy 0.0 0.6 0.5 0.6 0.0 0.1 11 C s 0.1 0.2 0.0 0.0 0.1 0.1 11 C pz 0.0 0.0 0.0 0.0 0.1 0.0 11 C py 0.0 0.1 0.0 0.3 0.4 0.3 11 C dz2 7.4 0.5 0.3 0.5 0.7 0.2 11 C dxz 0.0 6.2 1.0 1.9 3.4 1.7 11 C dyz 0.3 1.7 0.4 0.4 0.6 0.1 11 C dx2y2 6.0 0.1 0.1 0.4 0.7 0.1 11 C dxy 0.2 0.1 0.0 0.0 0.1 0.0 12 C s 0.1 0.0 0.0 0.1 0.1 0.1 12 C py 0.1 0.4 0.1 0.2 0.3 0.3 12 C dz2 6.1 2.6 0.7 1.1 1.5 0.8 12 C dxz 0.1 9.4 2.6 0.5 3.6 0.2 12 C dyz 0.0 0.1 0.1 0.2 0.3 0.1 12 C dx2y2 0.1 0.5 0.1 0.6 0.7 1.0 12 C dxy 0.2 2.4 0.7 0.0 0.3 0.0 13 C s 0.4 0.5 0.1 0.1 0.5 0.1 13 C px 0.2 0.9 0.2 0.0 0.2 0.0 13 C py 0.1 0.0 0.0 0.2 0.2 0.4 13 C dz2 1.7 1.9 0.5 0.7 2.4 0.1 13 C dxz 0.1 2.9 0.7 0.1 0.6 0.2 13 C dyz 0.2 1.7 0.4 0.4 0.3 0.2 13 C dx2y2 0.1 1.4 0.5 1.9 1.2 3.5 13 C dxy 0.7 3.4 0.6 0.0 0.1 0.1 14 C s 0.3 0.0 0.0 0.0 0.0 0.0 14 C pz 0.1 0.0 0.0 0.1 0.2 0.0 14 C px 0.1 0.0 0.0 0.0 0.1 0.2 14 C py 0.1 0.1 0.0 0.1 0.0 0.0 14 C dz2 5.0 0.1 0.0 0.1 0.0 0.3 14 C dxz 0.1 0.1 0.0 0.4 0.3 0.5 14 C dyz 0.0 0.1 0.1 0.9 1.1 0.7 14 C dx2y2 0.4 1.9 0.3 1.1 1.0 0.6 14 C dxy 1.3 0.7 0.2 0.7 1.7 0.9 15 O s 0.2 0.1 0.0 0.1 0.3 0.1 15 O px 0.3 0.0 0.0 0.1 0.2 0.1 15 O py 0.6 0.0 0.0 0.1 0.1 0.1 15 O dz2 0.0 0.1 0.0 0.1 0.0 0.2 15 O dxz 0.1 0.1 0.0 0.0 0.0 0.0 15 O dx2y2 0.5 0.1 0.0 0.2 0.1 0.2 15 O dxy 0.7 0.0 0.0 0.2 0.5 0.2 16 O s 0.6 1.8 0.4 0.0 0.4 0.0 16 O px 0.1 0.2 0.0 0.0 0.0 0.0 16 O dz2 0.1 0.3 0.1 0.0 0.0 0.0 16 O dxz 0.0 0.1 0.0 0.0 0.1 0.0 16 O dyz 0.0 0.1 0.0 0.0 0.0 0.0 16 O dx2y2 0.1 0.0 0.0 0.0 0.0 0.1 16 O dxy 0.3 2.0 0.5 0.0 0.1 0.0 17 O s 0.0 1.4 0.2 0.5 0.4 0.2 17 O px 0.2 0.0 0.0 0.1 0.1 0.3 17 O py 0.0 0.1 0.0 0.2 0.3 0.1 17 O dz2 0.7 0.4 0.1 0.0 0.2 0.0 17 O dxz 1.9 0.3 0.0 0.8 1.8 0.0 17 O dyz 0.1 0.1 0.0 0.0 0.1 0.0 17 O dx2y2 0.5 0.1 0.0 0.4 0.3 0.2 17 O dxy 0.3 0.0 0.0 0.2 0.2 0.2 18 O s 0.0 5.4 1.3 0.0 0.6 0.3 18 O pz 0.0 0.5 0.1 0.0 0.0 0.0 18 O px 0.0 0.4 0.1 0.0 0.1 0.0 18 O dz2 0.0 1.5 0.4 0.0 0.1 0.0 18 O dxz 0.0 0.7 0.2 0.1 0.0 0.0 18 O dyz 0.0 0.3 0.1 0.4 0.1 0.2 18 O dx2y2 0.0 0.5 0.1 0.0 0.0 0.0 18 O dxy 0.0 0.8 0.2 0.0 0.1 0.3 19 C pz 1.1 0.0 0.0 0.3 0.7 0.0 19 C px 0.1 0.1 0.0 0.1 0.3 0.0 19 C py 0.6 0.0 0.0 0.1 0.1 0.2 19 C dz2 0.7 0.0 0.0 0.0 0.2 0.0 19 C dxz 9.0 0.0 0.0 1.6 4.7 0.0 19 C dyz 0.0 0.1 0.0 2.4 3.8 0.7 19 C dx2y2 0.6 0.3 0.0 0.5 0.6 0.2 19 C dxy 5.9 0.0 0.0 0.1 0.0 0.7 20 C s 0.0 0.3 0.1 0.0 0.0 0.0 20 C pz 0.0 0.2 0.0 0.0 0.0 0.0 20 C px 0.0 0.5 0.1 0.0 0.0 0.0 20 C py 0.0 0.1 0.0 0.2 0.1 0.1 20 C dz2 0.0 0.7 0.1 0.1 0.0 0.0 20 C dxz 0.0 2.7 0.8 0.3 0.0 0.1 20 C dyz 0.0 1.1 0.5 1.4 0.4 0.7 20 C dx2y2 0.0 0.5 0.2 0.0 0.0 0.0 20 C dxy 0.0 0.8 0.3 0.1 0.0 0.0 21 H s 0.0 0.1 0.1 0.2 0.1 0.0 21 H px 0.1 0.1 0.3 0.0 0.0 0.1 21 H py 0.0 0.6 1.1 2.4 0.6 0.1 22 H s 0.0 0.0 0.0 0.0 0.1 0.2 22 H pz 0.0 0.0 0.0 0.0 0.1 0.6 22 H px 0.3 0.2 0.0 0.0 0.2 1.0 22 H py 0.0 0.2 0.0 0.2 1.1 0.6 23 H s 0.0 0.0 0.0 0.0 0.3 0.6 23 H pz 0.8 0.0 0.0 0.1 1.1 2.1 23 H px 0.8 0.0 0.2 0.0 0.2 0.2 23 H py 0.1 0.6 0.1 0.1 1.5 3.4 24 H s 0.1 0.1 0.0 0.0 0.2 0.3 24 H pz 1.7 0.0 0.1 0.1 1.2 2.0 24 H px 0.7 0.0 0.1 0.1 0.0 0.0 25 H s 0.0 0.0 0.1 0.0 0.3 0.5 25 H pz 0.7 0.0 0.0 0.0 0.6 0.7 25 H px 0.3 0.1 0.7 0.0 1.8 3.1 25 H py 0.0 0.3 0.0 0.0 0.1 0.0 26 H pz 0.1 0.0 0.2 0.0 0.2 0.1 26 H px 0.0 0.0 0.0 0.1 0.3 1.0 27 H pz 0.2 0.1 0.7 0.2 0.6 0.7 27 H px 0.3 0.0 0.0 0.0 0.4 0.8 27 H py 0.7 0.1 0.8 0.0 0.1 0.1 28 H px 0.0 0.0 0.0 0.2 0.0 0.7 28 H py 0.1 0.1 0.2 0.0 0.0 0.0 29 H s 0.0 0.1 0.6 0.1 0.1 0.0 29 H pz 0.1 0.2 2.0 3.8 0.7 1.3 29 H px 0.0 0.4 1.1 0.1 0.0 0.3 29 H py 0.0 0.4 0.7 4.9 0.8 3.8 30 H pz 0.0 0.9 2.0 0.2 0.0 0.2 30 H px 0.0 0.1 1.3 0.1 0.1 2.9 30 H py 0.0 0.8 2.2 2.2 0.2 3.0 31 H s 0.0 0.2 0.3 0.2 0.1 0.1 31 H pz 0.0 0.3 0.8 0.0 0.1 0.0 31 H px 0.1 0.1 0.1 0.0 0.1 0.3 31 H py 0.4 1.8 3.1 2.5 0.8 0.7 32 H s 0.0 0.0 0.1 0.0 0.1 0.1 32 H pz 0.0 0.2 0.0 0.8 0.2 0.0 32 H px 0.4 0.6 1.3 0.4 0.2 1.8 32 H py 0.0 0.3 0.7 0.3 0.0 0.4 33 H s 0.0 0.2 0.7 0.1 0.0 0.1 33 H pz 0.0 0.0 0.1 0.4 0.1 0.8 33 H px 0.1 0.3 0.2 0.4 0.0 0.1 33 H py 0.2 2.8 6.6 0.2 0.1 0.4 34 H s 0.0 0.1 0.8 0.3 0.1 0.0 34 H pz 0.1 0.5 9.3 4.7 2.2 0.1 34 H px 0.2 0.0 2.0 3.3 0.7 0.3 34 H py 0.0 0.2 0.0 0.5 0.1 0.1 35 H s 0.5 0.0 0.0 0.1 0.3 0.0 35 H pz 2.8 0.1 0.0 0.5 1.2 0.0 35 H px 7.2 0.0 0.0 1.8 5.9 0.0 35 H py 0.3 0.0 0.0 0.6 0.9 0.2 36 H s 0.4 0.0 0.0 0.0 0.0 0.0 36 H pz 0.4 0.0 0.0 0.3 0.4 0.2 36 H px 7.9 0.2 0.0 0.0 0.1 0.4 36 H py 1.9 0.1 0.0 0.0 0.0 0.1 37 H s 0.0 0.0 0.0 0.2 0.4 0.1 37 H pz 0.5 0.1 0.0 0.7 0.5 0.5 37 H px 0.2 0.3 0.1 0.8 1.1 0.2 37 H py 0.7 0.1 0.0 1.7 3.1 0.3 38 H pz 0.0 0.0 0.0 0.6 0.2 0.6 38 H px 0.0 1.3 0.4 0.1 0.0 0.0 38 H py 0.0 0.0 0.0 0.1 0.1 0.1 39 H s 0.0 0.1 0.1 0.1 0.0 0.0 39 H pz 0.0 3.5 1.2 1.1 0.2 0.3 39 H py 0.0 2.1 0.7 0.3 0.0 0.0 40 H py 0.0 0.3 0.1 0.1 0.0 0.0 294 295 296 297 298 299 1.84229 1.85339 1.86124 1.86758 1.87926 1.89419 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.6 0.1 0.1 0.4 0.0 1.0 0 C px 0.5 0.2 0.0 0.8 0.1 0.9 0 C py 0.4 0.0 0.2 0.1 0.1 0.4 0 C dz2 2.1 0.1 0.0 1.2 0.1 5.2 0 C dx2y2 0.4 0.0 0.1 0.0 0.3 0.4 0 C dxy 0.1 0.0 0.0 0.0 0.0 0.2 1 C s 0.5 0.4 0.2 0.2 0.0 0.9 1 C px 0.0 0.0 0.1 0.2 0.3 0.8 1 C py 0.7 0.5 0.3 0.0 0.0 0.2 1 C dz2 1.8 4.0 1.3 0.6 0.2 4.9 1 C dxz 0.2 0.0 0.0 0.1 1.0 1.1 1 C dx2y2 4.7 1.9 1.4 0.0 0.2 0.0 1 C dxy 0.0 0.0 0.0 0.2 0.0 0.7 2 N s 0.5 0.1 0.2 0.4 0.4 0.8 2 N pz 0.3 0.0 0.1 0.1 0.4 0.0 2 N px 0.1 0.0 0.0 0.1 0.1 0.0 2 N py 0.2 0.1 0.2 1.1 0.4 1.8 2 N dz2 0.0 0.5 0.1 0.0 0.1 0.0 2 N dxz 0.0 0.1 0.0 0.3 0.1 0.2 2 N dyz 0.2 0.1 0.1 0.0 0.0 0.5 2 N dx2y2 0.5 0.0 0.1 0.1 0.0 0.9 2 N dxy 0.3 0.0 0.0 0.6 0.2 1.2 3 C pz 0.7 0.5 0.3 0.0 0.2 0.1 3 C px 0.1 0.3 0.0 0.1 0.3 0.3 3 C py 0.1 0.0 0.1 0.4 0.2 0.8 3 C dz2 0.6 0.0 0.2 0.0 0.2 0.8 3 C dxz 0.4 0.2 0.0 0.2 0.0 0.6 3 C dyz 0.1 0.0 0.8 3.0 0.4 2.7 3 C dx2y2 0.7 1.4 0.5 1.0 0.3 3.3 3 C dxy 0.0 0.2 0.2 0.0 0.0 0.1 4 C s 0.1 0.1 0.2 0.2 0.0 0.5 4 C px 0.8 0.7 0.4 0.1 0.1 0.4 4 C py 0.1 0.2 0.1 0.1 0.0 0.2 4 C dz2 0.2 0.1 0.0 0.0 0.0 0.0 4 C dxz 0.2 0.1 0.0 0.1 0.3 0.6 4 C dyz 0.5 0.4 0.0 0.1 0.0 0.1 4 C dx2y2 0.2 0.0 0.1 0.0 0.1 0.0 4 C dxy 0.8 0.7 0.1 0.1 0.6 0.0 5 S s 0.0 0.0 0.1 0.1 0.1 0.9 5 S px 0.0 0.0 0.0 0.1 0.0 0.4 5 S dz2 0.0 0.0 0.0 0.0 0.0 0.1 5 S dx2y2 0.1 0.1 0.1 0.0 0.0 0.1 5 S dxy 0.0 0.0 0.0 0.1 0.0 0.3 6 O s 0.1 0.1 0.0 0.0 0.0 0.1 8 N s 0.6 0.1 0.1 0.0 0.0 0.0 8 N pz 0.4 0.1 0.0 0.0 0.0 0.0 8 N px 0.2 0.1 0.1 0.0 0.0 0.1 8 N py 0.5 0.2 0.1 0.0 0.0 0.1 8 N dxz 0.5 0.1 0.1 0.0 0.0 0.2 8 N dx2y2 1.2 0.3 0.2 0.0 0.0 0.1 9 C s 0.3 0.1 0.0 0.0 0.0 0.0 9 C pz 0.2 0.0 0.0 0.0 0.0 0.0 9 C px 0.5 0.2 0.1 0.0 0.0 0.0 9 C py 0.9 0.3 0.1 0.0 0.0 0.1 9 C dxz 0.1 0.0 0.0 0.0 0.0 0.0 9 C dyz 1.5 0.3 0.2 0.0 0.0 0.0 9 C dx2y2 1.9 0.6 0.2 0.0 0.1 0.0 10 C pz 0.5 0.1 0.1 0.0 0.0 0.0 10 C dz2 0.1 0.0 0.0 0.0 0.1 0.1 10 C dyz 0.1 0.0 0.0 0.0 0.0 0.0 10 C dx2y2 0.9 0.2 0.2 0.0 0.0 0.2 10 C dxy 0.0 0.0 0.0 0.1 0.1 0.2 11 C s 0.1 0.1 0.1 0.1 0.1 0.0 11 C py 0.7 0.2 0.9 0.6 0.2 0.5 11 C dz2 4.0 4.8 4.2 3.8 0.8 0.6 11 C dxz 0.0 0.1 1.8 0.7 1.8 0.3 11 C dyz 0.2 0.0 0.9 0.6 1.5 1.1 11 C dx2y2 3.9 5.4 1.4 0.6 0.5 0.0 11 C dxy 0.1 0.1 0.0 0.1 0.1 0.3 12 C s 0.0 0.0 0.1 0.3 0.0 0.1 12 C pz 0.0 0.0 0.0 0.0 0.1 0.0 12 C py 0.7 0.3 0.6 0.3 0.1 0.3 12 C dz2 0.0 0.4 0.0 5.0 1.8 0.1 12 C dxz 0.1 0.4 0.2 0.0 4.5 0.1 12 C dyz 0.0 0.7 0.6 0.0 3.2 0.1 12 C dx2y2 1.6 0.7 0.1 0.0 2.7 0.7 12 C dxy 0.1 0.2 0.3 0.1 0.0 0.0 13 C s 0.0 0.2 0.0 0.0 1.4 0.5 13 C pz 0.0 0.1 0.1 0.0 0.4 0.1 13 C px 0.0 0.3 0.8 0.4 0.1 0.2 13 C py 0.8 0.1 0.9 1.6 0.1 0.2 13 C dz2 0.3 0.1 3.5 2.4 10.2 3.7 13 C dxz 0.6 2.6 0.2 0.0 8.8 2.2 13 C dyz 0.1 0.1 0.6 0.6 0.7 2.3 13 C dx2y2 6.8 3.4 3.0 7.9 0.6 0.4 13 C dxy 0.0 0.1 1.5 1.3 0.1 1.4 14 C s 0.1 0.6 0.5 1.6 0.3 0.5 14 C px 0.8 0.2 1.0 0.6 0.0 0.3 14 C py 0.1 0.0 0.1 0.0 0.1 0.0 14 C dz2 0.2 4.7 5.5 15.2 4.6 3.6 14 C dxz 0.2 0.2 1.3 2.0 0.2 0.7 14 C dyz 0.5 2.3 0.6 1.7 1.6 1.9 14 C dx2y2 0.7 0.0 2.5 0.5 0.0 0.0 14 C dxy 0.6 0.0 0.1 0.2 0.0 0.3 15 O s 3.0 1.0 4.4 2.2 0.4 0.8 15 O px 0.4 0.3 0.5 0.3 0.2 0.1 15 O py 0.1 0.2 0.0 0.0 0.1 0.0 15 O dz2 0.9 0.0 1.6 0.5 0.1 0.1 15 O dxz 0.0 0.0 0.4 0.2 0.0 0.1 15 O dx2y2 0.6 0.0 2.0 1.8 0.1 0.4 15 O dxy 0.0 0.0 0.5 0.7 0.0 0.2 16 O s 0.1 0.0 2.5 1.1 1.1 0.1 16 O px 0.0 0.0 0.2 0.2 0.1 0.0 16 O py 0.1 0.0 0.1 0.2 0.0 0.0 16 O dz2 0.2 0.0 1.1 0.8 0.4 0.0 16 O dxz 0.0 0.1 0.0 0.0 0.7 0.0 16 O dyz 0.0 0.1 0.0 0.0 0.3 0.0 16 O dx2y2 0.0 0.0 0.3 0.1 0.0 0.0 16 O dxy 0.4 0.1 1.5 1.4 0.8 0.0 17 O s 0.3 0.0 0.7 0.3 0.8 0.0 17 O pz 0.0 0.2 0.1 0.1 0.1 0.2 17 O px 0.6 0.2 0.2 0.2 0.5 0.1 17 O py 0.1 0.0 0.1 0.4 0.3 0.1 17 O dz2 0.0 0.0 0.3 0.1 0.0 0.2 17 O dxz 0.3 0.6 0.1 0.0 0.0 0.0 17 O dyz 0.0 0.4 0.4 0.3 0.4 0.5 17 O dx2y2 0.0 0.1 0.5 0.1 0.1 0.3 17 O dxy 0.4 0.3 0.0 0.6 0.3 0.1 18 O s 1.5 1.3 0.3 0.1 0.4 0.8 18 O pz 0.2 0.3 0.0 0.0 0.8 0.5 18 O px 0.0 0.2 0.1 0.1 1.2 0.4 18 O py 0.1 0.1 0.1 0.1 0.9 0.0 18 O dz2 0.0 0.0 0.0 0.0 0.2 0.0 18 O dxz 0.0 0.7 0.5 0.1 0.4 0.1 18 O dyz 0.0 1.1 1.1 0.6 0.2 0.2 18 O dx2y2 0.0 0.0 0.0 0.2 0.1 0.5 18 O dxy 1.2 0.8 0.4 0.7 0.6 0.3 19 C pz 0.1 0.4 0.1 0.1 0.0 0.1 19 C px 0.1 0.2 0.1 0.1 0.2 0.1 19 C py 0.2 0.2 0.1 0.1 0.3 0.1 19 C dxz 0.8 2.1 0.7 0.4 0.1 0.4 19 C dyz 0.1 1.4 0.6 0.1 0.6 0.8 19 C dx2y2 0.1 0.0 0.2 0.2 1.2 0.1 19 C dxy 1.6 0.4 0.6 0.0 1.4 0.6 20 C pz 0.1 0.1 0.0 0.0 0.6 0.2 20 C px 0.0 0.4 0.6 0.3 0.5 0.2 20 C py 0.0 0.5 0.6 0.3 0.4 0.1 20 C dz2 0.1 0.3 0.0 0.0 2.3 0.5 20 C dxz 0.0 2.4 2.0 1.2 1.4 0.9 20 C dyz 0.1 3.2 3.9 2.3 2.2 0.3 20 C dx2y2 0.0 0.2 0.1 0.1 0.7 0.1 20 C dxy 0.1 1.0 2.0 1.4 0.4 0.5 21 H s 0.6 0.4 0.2 0.0 0.0 0.0 21 H px 0.1 0.0 0.3 0.3 0.6 1.6 21 H py 5.9 4.4 2.5 0.1 0.3 1.3 22 H s 0.0 0.0 0.0 0.0 0.1 0.0 22 H pz 0.2 0.0 0.1 0.7 1.0 0.3 22 H px 0.3 0.5 0.0 0.5 0.1 0.5 22 H py 0.2 0.0 0.2 1.4 0.5 3.1 23 H s 0.1 0.1 0.1 0.1 0.0 0.2 23 H pz 1.6 1.0 0.6 0.5 0.2 3.8 23 H px 0.1 0.1 0.0 0.0 0.4 0.0 23 H py 0.9 0.4 0.1 1.7 0.2 3.9 24 H s 0.0 0.2 0.1 0.1 0.0 0.0 24 H pz 0.3 0.4 0.8 0.3 0.2 1.4 24 H px 0.1 0.0 0.0 0.0 0.4 0.8 24 H py 0.3 0.1 0.0 0.2 0.2 0.1 25 H s 0.1 0.2 0.0 0.0 0.0 0.1 25 H pz 0.8 0.3 0.2 0.0 0.3 0.0 25 H px 0.0 0.9 0.2 0.2 0.0 0.2 25 H py 0.0 0.1 0.2 1.4 1.1 1.4 26 H px 0.8 0.8 0.3 0.1 0.0 1.1 26 H py 0.3 0.3 0.2 0.0 0.0 0.3 27 H pz 0.1 0.2 0.0 0.0 0.1 0.0 27 H px 0.1 0.2 0.3 0.4 0.1 1.2 27 H py 0.0 0.0 0.2 0.1 0.0 0.1 28 H pz 0.4 0.1 0.0 0.2 0.1 0.2 28 H px 2.6 2.3 0.7 0.1 0.7 0.0 28 H py 0.3 0.2 0.2 0.0 0.0 0.1 29 H pz 0.5 0.1 0.0 0.0 0.0 0.0 29 H px 0.2 0.0 0.1 0.0 0.1 0.2 29 H py 1.6 0.5 0.2 0.0 0.0 0.0 30 H px 2.4 0.7 0.3 0.0 0.1 0.0 30 H py 1.5 0.5 0.2 0.0 0.0 0.0 31 H px 0.5 0.1 0.1 0.0 0.0 0.0 32 H s 0.1 0.0 0.0 0.0 0.0 0.0 32 H px 1.5 0.2 0.2 0.0 0.0 0.1 32 H py 0.3 0.1 0.0 0.0 0.0 0.1 33 H pz 0.3 0.1 0.0 0.0 0.0 0.0 33 H px 0.0 0.0 0.0 0.0 0.1 0.2 33 H py 0.4 0.1 0.2 0.0 0.0 0.3 34 H pz 0.7 0.1 0.1 0.0 0.1 0.1 34 H px 0.0 0.0 0.0 0.0 0.1 0.2 35 H pz 0.1 0.2 0.1 0.0 0.0 0.1 35 H px 2.1 3.4 0.1 0.3 0.1 0.1 35 H py 0.0 0.1 0.4 0.0 0.8 0.3 36 H pz 0.0 0.3 0.2 0.0 0.6 0.5 36 H px 0.6 0.3 0.0 0.1 0.3 0.1 36 H py 0.1 0.0 0.2 0.2 0.0 0.1 37 H s 0.0 0.1 0.1 0.0 0.1 0.1 37 H pz 0.2 0.0 0.3 0.0 0.5 0.2 37 H px 0.0 0.4 0.4 0.0 1.2 0.7 37 H py 0.2 1.4 0.6 0.2 0.3 0.5 38 H s 0.0 0.1 0.1 0.1 0.2 0.0 38 H pz 0.2 2.2 2.1 1.2 1.2 0.6 38 H px 0.0 0.4 0.5 0.3 0.5 0.1 38 H py 0.0 0.1 0.3 0.2 0.5 0.0 39 H s 0.0 0.2 0.3 0.2 0.0 0.0 39 H pz 0.0 3.2 6.1 3.8 0.6 0.4 39 H px 0.1 0.0 0.0 0.0 0.7 0.0 39 H py 0.1 2.1 3.3 2.1 0.8 0.8 40 H s 0.0 0.1 0.0 0.0 0.1 0.0 40 H pz 0.2 1.5 0.0 0.0 3.7 1.1 40 H px 0.0 0.2 0.2 0.1 1.4 0.1 40 H py 0.0 0.9 1.0 0.6 0.0 0.3 300 301 302 303 304 305 1.90731 1.91046 1.93068 1.93293 1.94414 1.95723 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.1 0.1 0.7 0.0 0.5 0 C pz 0.1 0.0 0.3 0.0 0.0 0.6 0 C px 2.0 0.1 2.1 0.1 0.1 0.0 0 C py 1.3 0.1 0.1 0.1 0.1 1.4 0 C dz2 0.8 0.4 0.1 2.6 0.1 0.0 0 C dxz 0.1 0.0 0.7 0.0 0.4 0.1 0 C dyz 0.1 0.0 0.0 0.1 0.5 0.0 0 C dx2y2 2.0 0.0 0.3 0.7 0.0 0.8 0 C dxy 0.2 0.2 0.8 0.3 0.0 4.0 1 C s 0.3 0.0 0.1 0.4 0.0 0.7 1 C px 3.6 1.1 3.3 1.0 0.5 0.1 1 C py 0.5 0.1 0.2 0.2 0.0 0.1 1 C dz2 1.0 0.4 1.8 3.6 0.1 5.2 1 C dxz 1.5 0.4 5.2 0.4 0.1 1.7 1 C dyz 0.3 0.0 0.2 0.1 0.7 0.2 1 C dx2y2 1.8 0.5 0.5 0.2 0.2 0.5 1 C dxy 0.2 0.2 0.8 0.5 0.2 0.0 2 N s 2.2 0.2 0.1 0.1 0.2 3.8 2 N pz 1.1 0.0 4.1 1.1 0.1 1.4 2 N px 0.9 0.0 0.2 0.0 0.0 2.0 2 N py 0.1 0.1 0.4 0.1 0.0 0.2 2 N dz2 0.0 0.0 0.3 0.3 0.0 0.1 2 N dxz 0.3 0.1 0.8 0.2 0.1 0.1 2 N dyz 0.1 0.1 0.3 0.4 0.0 0.0 2 N dx2y2 0.7 0.0 0.0 0.4 0.0 0.2 2 N dxy 0.5 0.0 1.2 0.0 0.1 3.1 3 C s 0.3 0.0 0.0 0.0 0.0 0.2 3 C pz 2.6 0.0 1.3 0.8 0.1 0.2 3 C px 0.4 0.0 0.7 0.1 0.1 0.6 3 C py 0.8 0.1 0.1 0.1 0.1 0.3 3 C dz2 3.4 0.1 1.9 1.3 0.0 2.9 3 C dxz 0.2 0.0 0.1 0.1 0.0 0.2 3 C dyz 0.0 0.0 1.2 0.1 0.3 0.4 3 C dx2y2 0.4 0.1 1.7 0.2 0.0 2.0 3 C dxy 0.3 0.0 0.1 0.0 0.0 0.0 4 C s 1.2 0.0 0.4 0.0 0.0 0.1 4 C pz 0.1 0.0 0.0 0.1 0.0 0.4 4 C px 0.8 0.0 0.4 0.0 0.0 2.4 4 C py 0.9 0.1 0.4 0.0 0.1 0.2 4 C dz2 0.1 0.0 0.0 0.0 0.0 0.4 4 C dxz 0.5 0.2 0.1 0.0 0.1 0.7 4 C dyz 0.0 0.0 0.0 0.1 0.0 1.0 4 C dx2y2 1.9 0.1 0.5 0.0 0.4 1.4 4 C dxy 1.2 0.1 0.4 0.1 0.1 1.6 5 S s 0.7 0.4 1.0 0.8 0.1 0.3 5 S pz 0.0 0.0 0.0 0.0 0.4 0.0 5 S px 0.1 0.2 0.9 0.6 0.5 0.1 5 S py 0.3 0.1 0.1 0.1 0.3 0.1 5 S dz2 0.1 0.1 0.2 0.2 0.0 0.1 5 S dxz 0.0 0.0 0.1 0.0 0.3 0.0 5 S dxy 0.2 0.2 0.6 0.3 0.3 0.1 6 O s 0.0 0.0 0.3 0.1 0.2 0.2 6 O px 0.0 0.0 0.1 0.0 0.0 0.2 7 O s 0.0 0.1 0.0 0.0 0.7 0.0 7 O px 0.0 0.0 0.0 0.0 0.1 0.0 7 O py 0.0 0.1 0.0 0.0 0.2 0.0 7 O dz2 0.0 0.0 0.0 0.1 0.1 0.0 7 O dyz 0.1 0.0 0.0 0.0 0.2 0.0 8 N s 0.1 0.0 0.1 0.0 1.8 0.0 8 N pz 0.1 0.0 0.1 0.0 1.7 0.0 8 N px 0.1 0.0 0.0 0.0 0.7 0.0 8 N py 0.1 0.1 0.1 0.1 0.3 0.1 8 N dz2 0.0 0.0 0.1 0.0 1.7 0.0 8 N dxz 0.1 0.1 0.0 0.1 0.1 0.0 8 N dyz 0.0 0.0 0.1 0.0 0.5 0.0 8 N dx2y2 0.2 0.1 0.2 0.0 0.5 0.0 8 N dxy 0.0 0.0 0.0 0.1 1.2 0.0 9 C s 0.0 0.0 0.0 0.1 0.4 0.0 9 C pz 0.0 0.0 0.0 0.0 0.5 0.0 9 C px 0.1 0.0 0.3 0.2 1.9 0.1 9 C py 0.0 0.0 0.1 0.1 1.1 0.0 9 C dz2 0.0 0.0 0.3 0.1 7.6 0.0 9 C dxz 0.1 0.0 0.4 0.1 0.2 0.0 9 C dx2y2 0.5 0.1 0.0 0.2 2.5 0.2 9 C dxy 0.0 0.0 0.0 0.1 2.6 0.1 10 C pz 0.1 0.0 0.0 0.0 1.4 0.0 10 C px 0.2 0.0 0.1 0.1 0.3 0.1 10 C py 0.1 0.0 0.0 0.0 0.7 0.0 10 C dz2 0.6 0.1 0.0 0.2 3.9 0.0 10 C dxz 0.1 0.0 0.0 0.1 3.8 0.2 10 C dx2y2 0.7 0.2 0.6 0.3 0.1 0.3 10 C dxy 0.4 0.1 0.3 0.2 0.0 0.0 11 C s 0.1 0.5 0.0 0.1 0.0 0.0 11 C pz 0.0 0.0 0.0 0.3 0.0 0.0 11 C py 0.1 0.4 0.0 0.1 0.0 0.0 11 C dz2 0.1 1.1 0.5 6.3 0.2 0.0 11 C dxz 0.6 0.0 0.1 0.2 0.0 0.0 11 C dyz 0.2 0.1 1.9 5.3 0.5 0.1 11 C dx2y2 0.6 0.6 0.1 0.5 0.0 0.1 11 C dxy 0.4 0.3 0.7 0.1 0.2 1.3 12 C s 0.0 0.1 0.0 0.1 0.0 0.0 12 C pz 0.1 0.0 0.2 0.1 0.0 0.0 12 C py 0.1 0.5 0.0 0.1 0.0 0.0 12 C dz2 0.1 0.6 0.1 1.0 0.0 0.1 12 C dxz 0.8 0.1 0.2 0.0 0.0 0.4 12 C dyz 0.4 0.2 1.0 3.9 0.2 0.0 12 C dx2y2 0.2 0.1 0.3 2.7 0.1 0.1 12 C dxy 0.3 0.1 0.4 0.0 0.1 1.3 13 C s 0.1 0.1 0.1 0.9 0.0 0.1 13 C px 0.2 0.1 0.1 0.1 0.0 0.0 13 C py 0.0 0.3 0.0 0.0 0.0 0.0 13 C dz2 0.3 0.1 1.6 7.9 0.1 0.5 13 C dxz 0.9 1.2 0.0 0.2 0.0 0.1 13 C dyz 0.4 0.0 3.0 8.1 0.7 0.2 13 C dx2y2 0.5 4.1 0.4 1.1 0.1 0.1 13 C dxy 0.1 0.0 0.5 0.0 0.5 3.2 14 C s 0.1 0.3 0.3 0.1 0.0 0.0 14 C pz 0.0 0.1 0.0 0.1 0.0 0.0 14 C px 0.0 0.2 0.3 0.3 0.1 0.0 14 C py 0.0 0.7 0.0 0.0 0.0 0.0 14 C dz2 0.6 4.0 2.2 0.6 0.3 0.1 14 C dxz 0.1 0.5 0.3 0.1 0.1 0.1 14 C dyz 0.1 0.0 1.8 11.5 0.6 0.3 14 C dx2y2 0.2 7.8 0.6 0.0 0.1 0.6 14 C dxy 0.3 3.7 0.2 0.0 0.1 1.4 15 O s 0.0 0.3 0.3 1.0 0.0 0.1 15 O px 0.0 0.7 0.1 0.1 0.0 0.1 15 O py 0.1 0.0 0.0 0.0 0.0 0.1 15 O dz2 0.0 0.0 0.0 0.2 0.0 0.0 15 O dxz 0.0 0.2 0.0 0.0 0.0 0.0 15 O dx2y2 0.0 2.4 0.5 0.3 0.1 0.0 15 O dxy 0.0 0.0 0.1 0.0 0.0 0.1 16 O s 0.5 0.1 0.1 0.0 0.0 0.0 16 O px 0.1 0.0 0.1 0.1 0.0 0.1 16 O dz2 0.0 0.0 0.1 0.2 0.0 0.0 16 O dxz 0.1 0.1 0.1 0.3 0.0 0.0 16 O dx2y2 0.0 0.0 0.1 0.0 0.0 0.4 16 O dxy 0.0 0.1 0.1 0.5 0.0 0.0 17 O s 0.0 2.4 0.2 0.0 0.0 0.1 17 O pz 0.0 0.0 0.0 0.2 0.0 0.0 17 O px 0.0 1.8 0.1 0.1 0.0 0.1 17 O py 0.0 0.8 0.1 0.0 0.0 0.0 17 O dz2 0.1 1.2 0.0 0.0 0.0 0.1 17 O dxz 0.0 0.3 0.0 0.1 0.0 0.0 17 O dyz 0.0 0.0 0.3 1.6 0.1 0.0 17 O dx2y2 0.1 0.6 0.0 0.0 0.0 0.1 18 O s 0.3 0.2 0.9 1.4 0.0 0.1 18 O pz 0.0 0.1 0.0 0.2 0.0 0.0 18 O px 0.3 0.2 0.0 0.2 0.0 0.1 18 O py 0.4 0.3 0.1 0.1 0.0 0.0 18 O dz2 0.1 0.0 0.1 0.0 0.0 0.0 18 O dyz 0.3 0.2 0.2 0.4 0.0 0.0 18 O dx2y2 0.0 0.0 0.0 0.1 0.1 0.6 18 O dxy 0.1 0.5 0.5 1.4 0.0 0.3 19 C pz 0.0 0.0 0.0 0.2 0.0 0.0 19 C px 0.0 0.5 0.0 0.0 0.0 0.0 19 C py 0.1 2.3 0.1 0.1 0.0 0.0 19 C dz2 0.0 0.6 0.0 0.0 0.0 0.0 19 C dxz 0.0 0.2 0.0 0.4 0.0 0.0 19 C dyz 0.2 3.4 0.2 0.0 0.0 0.0 19 C dx2y2 0.1 4.0 0.2 0.0 0.0 0.0 19 C dxy 0.1 4.8 0.1 0.2 0.0 0.0 20 C pz 0.1 0.1 0.0 0.1 0.0 0.0 20 C px 0.1 0.2 0.0 0.0 0.0 0.1 20 C py 0.3 0.3 0.1 0.2 0.0 0.0 20 C dz2 0.2 0.4 0.0 0.0 0.0 0.0 20 C dxz 0.3 0.3 0.0 0.2 0.0 0.1 20 C dyz 1.5 1.2 0.6 0.9 0.0 0.0 20 C dx2y2 0.2 0.4 0.0 0.0 0.0 0.2 20 C dxy 0.1 0.2 0.0 0.0 0.0 0.1 21 H s 0.2 0.0 0.0 0.0 0.0 0.1 21 H pz 0.1 0.0 0.5 0.0 1.5 0.0 21 H px 7.6 2.4 6.3 2.1 0.8 0.4 21 H py 3.1 0.1 0.0 0.3 0.0 0.3 22 H s 0.3 0.0 0.3 0.2 0.0 0.2 22 H pz 0.7 0.0 10.4 2.6 0.2 0.2 22 H px 0.1 0.1 0.1 0.0 0.1 6.9 22 H py 0.0 0.1 1.0 0.0 0.1 1.9 23 H s 0.4 0.0 0.0 0.1 0.0 0.0 23 H pz 3.7 0.0 0.0 1.3 0.1 0.2 23 H px 0.7 0.1 0.5 0.1 0.1 1.0 23 H py 1.8 0.0 1.0 0.2 0.0 0.0 24 H s 0.2 0.0 0.1 0.0 0.0 0.3 24 H pz 1.0 0.1 0.3 0.2 0.3 3.9 24 H px 0.7 0.1 2.2 0.2 0.1 0.8 24 H py 1.9 0.2 0.0 0.0 0.1 0.6 25 H s 0.1 0.0 0.1 0.0 0.0 0.2 25 H pz 2.8 0.1 1.7 0.5 0.0 0.6 25 H px 0.0 0.0 2.2 0.0 0.0 4.5 25 H py 0.5 0.1 1.0 0.2 0.2 0.0 26 H s 0.1 0.0 0.0 0.0 0.0 0.2 26 H pz 0.6 0.1 0.2 0.0 0.0 1.0 26 H px 0.5 0.0 1.2 0.0 0.1 2.0 26 H py 0.1 0.0 0.8 0.1 0.1 0.0 27 H s 0.1 0.0 0.0 0.0 0.0 0.1 27 H pz 1.6 0.1 0.3 0.0 0.2 0.0 27 H px 0.3 0.0 0.8 0.0 0.1 4.2 27 H py 0.0 0.0 0.0 0.1 0.0 3.6 28 H pz 0.3 0.1 0.2 0.4 0.1 3.3 28 H px 4.5 0.5 0.1 0.0 0.2 0.9 28 H py 0.0 0.0 0.4 0.0 0.0 1.6 29 H s 0.0 0.0 0.0 0.0 0.6 0.0 29 H pz 0.1 0.0 0.3 0.1 6.7 0.0 29 H px 1.0 0.2 0.2 0.6 3.5 0.1 29 H py 0.0 0.0 0.0 0.0 1.0 0.0 30 H s 0.0 0.0 0.0 0.0 0.8 0.0 30 H pz 0.0 0.0 0.0 0.1 0.4 0.0 30 H px 0.0 0.0 0.6 0.0 8.7 0.0 30 H py 0.1 0.0 0.0 0.0 0.1 0.1 31 H pz 0.1 0.0 0.1 0.0 0.5 0.0 31 H px 0.2 0.0 0.0 0.1 2.7 0.1 31 H py 0.3 0.1 0.3 0.5 3.3 0.2 32 H s 0.1 0.0 0.0 0.0 0.2 0.0 32 H pz 0.0 0.0 0.0 0.0 1.0 0.0 32 H px 0.4 0.1 0.0 0.3 3.9 0.4 32 H py 0.0 0.0 0.1 0.0 0.4 0.0 33 H pz 0.1 0.0 0.1 0.0 3.2 0.2 33 H px 0.5 0.1 0.1 0.3 1.7 0.1 33 H py 0.5 0.2 0.9 0.4 0.0 0.1 34 H s 0.0 0.0 0.0 0.0 0.2 0.0 34 H pz 0.4 0.1 0.0 0.1 3.0 0.0 34 H px 0.8 0.2 0.1 0.3 3.2 0.2 34 H py 0.0 0.0 0.0 0.0 0.7 0.0 35 H px 0.0 1.1 0.0 0.4 0.0 0.0 35 H py 0.2 5.0 0.2 0.0 0.0 0.0 36 H s 0.0 0.3 0.0 0.0 0.0 0.0 36 H pz 0.1 2.5 0.2 0.1 0.0 0.0 36 H px 0.1 3.1 0.1 0.2 0.0 0.1 37 H s 0.0 0.4 0.0 0.0 0.0 0.0 37 H pz 0.2 5.2 0.1 0.2 0.0 0.0 37 H px 0.2 4.9 0.2 0.1 0.0 0.0 37 H py 0.0 0.5 0.1 0.2 0.0 0.0 38 H pz 1.2 1.1 0.7 1.5 0.0 0.1 38 H px 0.2 0.4 0.0 0.0 0.0 0.3 38 H py 0.2 0.2 0.0 0.0 0.0 0.1 39 H pz 0.4 0.2 0.1 0.2 0.0 0.0 39 H px 0.4 0.6 0.1 0.2 0.0 0.1 39 H py 0.2 0.4 0.0 0.1 0.0 0.3 40 H pz 0.5 0.7 0.0 0.3 0.0 0.1 40 H px 0.3 0.6 0.0 0.0 0.0 0.0 40 H py 0.1 0.0 0.1 0.3 0.0 0.0 306 307 308 309 310 311 1.96088 1.98130 1.98381 1.99973 2.03253 2.04012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.0 0.0 0.6 0.0 0.7 0 C pz 0.0 0.0 0.0 0.2 0.1 0.0 0 C px 0.0 0.2 0.1 0.2 0.1 0.3 0 C py 0.2 0.1 0.1 0.1 0.3 0.9 0 C dz2 0.6 0.1 0.0 3.2 0.4 0.4 0 C dxz 0.0 0.0 0.0 0.8 3.3 2.1 0 C dyz 0.0 0.5 0.3 8.8 0.1 0.1 0 C dx2y2 0.1 0.3 0.0 0.2 5.4 5.9 0 C dxy 0.7 0.1 0.3 0.2 0.4 0.3 1 C pz 0.0 0.0 0.0 0.1 0.3 0.2 1 C px 0.0 0.3 0.0 0.3 0.1 1.5 1 C py 0.0 0.0 0.0 0.2 0.3 0.5 1 C dz2 0.2 0.0 0.3 1.4 0.1 0.6 1 C dxz 0.0 0.1 0.1 14.9 3.8 3.3 1 C dyz 0.1 0.0 0.0 1.5 18.2 14.4 1 C dx2y2 0.0 0.2 0.0 0.8 0.2 2.4 1 C dxy 0.0 1.4 0.5 0.3 6.2 3.8 2 N s 0.4 0.4 0.7 1.7 0.1 0.3 2 N pz 0.1 0.7 0.1 3.2 0.3 0.0 2 N px 0.2 0.2 0.5 0.2 0.2 0.1 2 N py 0.0 0.1 0.0 0.8 0.2 0.9 2 N dz2 0.0 0.1 0.0 0.2 0.2 0.6 2 N dxz 0.0 0.1 0.0 0.7 0.1 0.0 2 N dyz 0.0 0.6 0.2 4.6 0.0 0.1 2 N dx2y2 0.0 0.0 0.0 1.0 1.1 1.4 2 N dxy 0.9 0.2 0.1 0.0 0.2 0.1 3 C s 0.0 0.0 0.1 0.1 0.1 0.1 3 C pz 0.0 0.1 0.1 0.4 0.1 0.1 3 C px 0.1 0.1 0.0 0.3 0.0 0.1 3 C py 0.0 0.1 0.0 0.7 0.6 0.2 3 C dz2 0.6 0.1 0.1 3.2 0.8 0.2 3 C dxz 0.1 0.2 0.1 0.5 0.1 0.0 3 C dyz 0.0 0.0 0.0 0.0 0.1 0.2 3 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 3 C dxy 0.0 0.0 0.0 0.0 0.3 0.4 4 C pz 0.1 0.0 0.0 0.6 1.1 0.9 4 C px 0.8 0.1 0.2 0.5 0.0 0.0 4 C py 0.0 0.3 0.1 0.1 2.3 1.8 4 C dz2 0.2 0.2 0.0 1.6 0.4 2.2 4 C dxz 0.0 0.2 0.1 0.2 0.1 2.6 4 C dyz 0.1 0.0 0.1 1.3 3.7 0.6 4 C dx2y2 0.1 0.3 0.3 0.1 3.4 1.2 4 C dxy 0.7 0.0 0.4 0.1 0.0 0.4 5 S s 0.0 2.5 0.6 0.5 0.0 1.0 5 S pz 0.0 0.1 0.0 0.5 0.2 0.2 5 S px 0.0 0.0 0.1 0.1 0.1 0.0 5 S py 0.0 0.1 0.0 0.1 0.0 0.4 5 S dxz 0.0 0.2 0.0 0.0 0.1 0.2 5 S dyz 0.0 0.0 0.0 0.2 0.1 0.0 5 S dx2y2 0.0 0.1 0.0 0.0 0.3 0.1 5 S dxy 0.0 0.0 0.0 0.1 0.0 0.1 6 O s 0.0 0.3 0.1 0.0 0.1 0.1 6 O px 0.0 0.1 0.1 0.0 0.0 0.0 6 O dyz 0.0 0.1 0.0 0.1 0.0 0.0 6 O dxy 0.0 0.1 0.0 0.0 0.0 0.1 7 O s 0.0 0.2 0.0 0.3 0.1 0.3 7 O dxz 0.0 0.0 0.0 0.3 0.1 0.1 7 O dyz 0.0 0.0 0.0 0.0 0.0 0.3 8 N s 0.0 1.7 0.6 0.2 0.0 0.0 8 N px 0.0 0.1 0.0 0.2 0.3 0.1 8 N py 0.0 2.3 0.7 0.5 0.0 0.0 8 N dz2 0.0 0.6 0.2 0.1 0.0 0.1 8 N dxz 0.0 0.2 0.0 0.0 0.1 0.0 8 N dyz 0.0 0.4 0.1 0.0 0.0 0.0 8 N dx2y2 0.0 0.2 0.1 0.0 0.0 0.3 8 N dxy 0.0 0.1 0.0 0.0 0.0 0.0 9 C pz 0.0 0.2 0.1 0.1 0.1 0.0 9 C px 0.0 0.7 0.3 0.0 0.0 0.1 9 C py 0.0 0.8 0.3 0.1 0.0 0.0 9 C dz2 0.1 2.3 0.7 0.6 0.1 0.0 9 C dxz 0.0 0.4 0.1 0.0 0.0 0.2 9 C dyz 0.0 1.0 0.3 0.1 0.0 0.1 9 C dx2y2 0.0 3.0 1.0 0.0 0.0 0.0 9 C dxy 0.0 1.0 0.4 0.0 0.0 0.4 10 C pz 0.0 0.2 0.1 0.0 0.0 0.0 10 C px 0.0 1.6 0.5 0.1 0.0 0.2 10 C py 0.0 0.7 0.2 0.2 0.2 0.1 10 C dz2 0.0 0.4 0.1 0.2 0.1 0.1 10 C dxz 0.0 0.6 0.2 0.0 0.0 0.5 10 C dx2y2 0.0 7.2 2.3 0.9 0.4 0.4 10 C dxy 0.0 0.0 0.0 0.0 0.0 0.1 11 C px 0.1 0.1 0.3 0.0 0.0 0.0 11 C py 0.2 0.2 0.6 0.0 0.0 0.0 11 C dz2 0.0 0.2 0.7 0.0 0.1 0.0 11 C dxz 0.0 0.1 0.4 0.0 0.0 0.0 11 C dyz 2.2 0.3 1.1 0.1 0.1 0.0 11 C dx2y2 0.0 0.3 1.0 0.0 0.0 0.0 11 C dxy 2.5 1.2 3.5 0.0 0.0 0.0 12 C s 0.2 0.0 0.0 0.0 0.0 0.0 12 C px 0.1 0.0 0.1 0.0 0.0 0.0 12 C py 0.2 0.2 0.7 0.0 0.0 0.0 12 C dyz 0.4 0.3 1.2 0.0 0.0 0.0 12 C dx2y2 2.1 0.3 0.6 0.0 0.0 0.0 12 C dxy 1.1 2.4 6.8 0.0 0.0 0.0 13 C s 0.7 0.2 0.5 0.0 0.0 0.0 13 C px 1.0 0.0 0.1 0.0 0.0 0.0 13 C py 0.2 0.1 0.2 0.0 0.0 0.0 13 C dz2 8.8 1.9 5.4 0.0 0.0 0.1 13 C dxz 1.9 0.1 0.5 0.0 0.0 0.0 13 C dyz 4.1 0.6 2.4 0.1 0.0 0.0 13 C dx2y2 0.0 0.2 0.7 0.0 0.0 0.0 13 C dxy 11.5 2.8 8.7 0.1 0.0 0.0 14 C s 0.0 0.2 0.7 0.0 0.0 0.0 14 C py 0.2 0.1 0.5 0.0 0.0 0.0 14 C dz2 0.1 1.0 3.4 0.0 0.0 0.0 14 C dyz 2.0 0.0 0.2 0.2 0.1 0.0 14 C dx2y2 0.1 2.3 6.3 0.0 0.0 0.0 14 C dxy 5.6 0.9 3.3 0.0 0.0 0.0 15 O s 0.2 0.2 0.6 0.0 0.0 0.0 15 O px 0.0 0.1 0.2 0.0 0.0 0.0 15 O py 0.1 0.1 0.2 0.0 0.0 0.0 15 O dxy 0.1 0.1 0.2 0.0 0.0 0.0 16 O s 0.3 0.1 0.2 0.0 0.0 0.0 16 O px 0.1 0.2 0.5 0.0 0.0 0.0 16 O py 0.0 0.0 0.1 0.0 0.0 0.0 16 O dz2 0.0 0.0 0.2 0.0 0.0 0.0 16 O dx2y2 0.9 0.7 2.0 0.0 0.0 0.0 16 O dxy 0.1 0.0 0.1 0.0 0.0 0.0 17 O s 0.3 0.5 1.6 0.0 0.0 0.0 17 O px 0.0 0.1 0.4 0.0 0.0 0.0 17 O py 0.1 0.0 0.0 0.0 0.0 0.0 17 O dz2 0.5 0.0 0.1 0.0 0.0 0.0 17 O dxz 0.2 0.0 0.0 0.0 0.0 0.0 17 O dyz 0.4 0.0 0.1 0.0 0.0 0.0 17 O dx2y2 0.2 0.1 0.4 0.0 0.0 0.0 17 O dxy 0.2 0.1 0.1 0.0 0.0 0.0 18 O s 1.4 0.1 0.2 0.0 0.0 0.0 18 O pz 0.6 0.0 0.3 0.0 0.0 0.0 18 O px 1.0 0.2 0.5 0.0 0.0 0.0 18 O py 0.4 0.2 0.6 0.0 0.0 0.0 18 O dz2 0.1 0.0 0.1 0.0 0.0 0.0 18 O dyz 0.0 0.1 0.1 0.0 0.0 0.0 18 O dx2y2 2.8 0.3 0.9 0.0 0.0 0.0 18 O dxy 2.8 0.0 0.0 0.0 0.0 0.0 19 C px 0.1 0.1 0.3 0.0 0.0 0.0 19 C py 0.0 0.1 0.3 0.0 0.0 0.0 19 C dxz 0.1 0.1 0.2 0.0 0.0 0.0 19 C dyz 0.1 0.0 0.2 0.0 0.0 0.0 19 C dx2y2 0.0 0.1 0.2 0.0 0.0 0.0 20 C pz 0.3 0.0 0.2 0.0 0.0 0.0 20 C px 1.5 0.0 0.1 0.0 0.0 0.0 20 C py 0.5 0.1 0.2 0.0 0.0 0.0 20 C dxz 2.2 0.3 0.9 0.0 0.0 0.0 20 C dyz 2.4 0.4 1.2 0.0 0.0 0.0 20 C dx2y2 2.5 0.1 0.2 0.0 0.0 0.0 20 C dxy 0.4 0.0 0.0 0.0 0.0 0.0 21 H pz 0.0 0.0 0.0 1.2 11.2 7.7 21 H px 0.0 0.0 0.0 0.4 2.9 8.9 21 H py 0.0 0.2 0.0 0.2 0.8 2.1 22 H s 0.0 0.0 0.0 0.2 0.0 0.0 22 H pz 0.0 2.5 0.1 7.7 0.1 0.6 22 H px 0.6 0.1 0.5 0.5 0.3 0.1 22 H py 0.1 0.5 0.0 7.2 0.0 0.6 23 H pz 0.0 0.0 0.0 0.0 0.3 0.0 23 H px 0.0 0.1 0.0 2.1 0.6 0.3 23 H py 0.0 0.0 0.0 0.6 0.5 0.0 24 H s 0.3 0.0 0.0 0.0 0.0 0.0 24 H pz 0.2 0.0 0.3 2.0 1.0 0.0 24 H px 0.1 0.2 0.0 0.8 0.0 0.0 24 H py 0.1 0.2 0.3 0.7 0.0 0.2 25 H pz 0.0 0.0 0.1 0.1 0.1 0.1 25 H px 0.5 0.2 0.0 0.3 0.1 0.2 25 H py 0.0 0.0 0.0 0.2 0.7 0.0 26 H s 0.0 0.0 0.0 0.1 0.1 0.2 26 H pz 0.3 0.3 0.0 0.9 0.1 1.5 26 H px 1.0 0.1 0.4 0.1 0.5 2.1 26 H py 0.0 0.2 0.0 1.1 7.6 2.1 27 H s 0.0 0.0 0.0 0.1 0.5 0.1 27 H pz 0.0 0.5 0.4 0.1 0.3 4.5 27 H px 1.7 0.3 0.3 1.4 0.0 0.0 27 H py 0.5 0.0 0.2 1.1 3.6 0.3 28 H s 0.0 0.0 0.0 0.0 0.0 0.3 28 H pz 0.7 0.1 0.4 2.0 4.3 0.0 28 H px 0.2 1.3 0.2 1.3 0.8 5.9 28 H py 0.6 0.1 0.2 0.0 2.6 0.2 29 H s 0.0 0.2 0.1 0.1 0.0 0.0 29 H pz 0.1 3.7 1.1 0.8 0.2 0.0 29 H px 0.0 0.4 0.2 0.0 0.0 0.0 29 H py 0.0 0.4 0.1 0.0 0.0 0.0 30 H pz 0.0 0.3 0.1 0.2 0.0 0.0 30 H px 0.1 0.0 0.0 0.1 0.1 0.0 30 H py 0.0 2.6 0.8 0.2 0.1 0.1 31 H s 0.0 0.3 0.1 0.0 0.0 0.0 31 H pz 0.0 0.7 0.2 0.2 0.1 0.0 31 H py 0.0 5.6 2.0 0.1 0.0 0.4 32 H s 0.0 0.4 0.1 0.0 0.0 0.1 32 H pz 0.0 1.4 0.4 0.3 0.1 0.2 32 H px 0.0 2.9 0.9 0.2 0.1 0.6 32 H py 0.0 1.3 0.5 0.2 0.3 0.0 33 H s 0.0 0.5 0.2 0.0 0.0 0.0 33 H px 0.0 1.2 0.4 0.0 0.0 0.2 33 H py 0.0 6.0 2.1 0.5 0.4 0.4 34 H pz 0.0 1.4 0.5 0.3 0.0 0.1 34 H px 0.0 1.7 0.5 0.0 0.0 0.4 34 H py 0.0 0.9 0.3 0.2 0.4 0.1 35 H pz 0.0 0.1 0.4 0.0 0.0 0.0 35 H px 0.2 0.0 0.1 0.0 0.0 0.0 35 H py 0.1 0.1 0.3 0.0 0.0 0.0 36 H pz 0.0 0.1 0.2 0.0 0.0 0.0 36 H px 0.0 0.3 1.1 0.0 0.0 0.0 36 H py 0.0 0.1 0.3 0.0 0.0 0.0 37 H pz 0.3 0.1 0.3 0.0 0.0 0.0 37 H px 0.2 0.1 0.2 0.0 0.0 0.0 38 H s 0.2 0.0 0.1 0.0 0.0 0.0 38 H pz 2.7 0.3 0.7 0.0 0.0 0.0 38 H px 3.3 0.0 0.1 0.0 0.0 0.0 38 H py 1.5 0.1 0.4 0.0 0.0 0.0 39 H pz 0.3 0.2 0.5 0.0 0.0 0.0 39 H px 1.8 0.0 0.1 0.0 0.0 0.0 39 H py 2.4 0.1 0.2 0.0 0.0 0.0 40 H s 0.2 0.0 0.0 0.0 0.0 0.0 40 H pz 2.2 0.3 1.1 0.0 0.0 0.0 40 H px 0.8 0.0 0.1 0.0 0.0 0.0 40 H py 0.1 0.1 0.2 0.0 0.0 0.0 312 313 314 315 316 317 2.05238 2.06877 2.09037 2.10180 2.11630 2.12676 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.9 0.0 0.0 0.0 0.1 0.0 0 C pz 0.1 0.0 0.0 0.0 0.3 0.0 0 C px 0.4 0.0 0.0 0.0 0.1 0.0 0 C py 0.1 0.0 0.0 0.0 0.3 0.0 0 C dz2 4.3 0.0 0.0 0.0 0.4 0.0 0 C dxz 0.2 0.0 0.0 0.0 0.3 0.0 0 C dyz 0.2 0.0 0.0 0.1 14.2 0.2 0 C dx2y2 0.0 0.0 0.0 0.0 0.5 0.0 0 C dxy 3.4 0.0 0.0 0.0 0.1 0.0 1 C s 0.1 0.0 0.0 0.0 0.7 0.0 1 C px 0.0 0.0 0.0 0.1 0.0 0.0 1 C py 0.3 0.0 0.0 0.0 0.1 0.0 1 C dz2 0.0 0.0 0.0 0.0 4.3 0.2 1 C dxz 0.2 0.0 0.0 0.0 4.2 0.2 1 C dyz 0.1 0.0 0.0 0.3 0.1 0.2 1 C dx2y2 0.3 0.0 0.0 0.0 1.6 0.1 1 C dxy 0.0 0.0 0.0 0.0 0.9 0.1 2 N s 0.1 0.0 0.0 0.0 2.1 0.0 2 N pz 1.5 0.0 0.0 0.0 1.8 0.0 2 N px 0.3 0.0 0.0 0.0 0.4 0.0 2 N py 0.9 0.0 0.0 0.0 0.7 0.0 2 N dz2 0.0 0.0 0.0 0.1 2.0 0.1 2 N dxz 2.8 0.0 0.0 0.0 5.9 0.1 2 N dyz 1.4 0.0 0.0 0.0 0.0 0.0 2 N dx2y2 1.1 0.0 0.0 0.0 0.3 0.0 2 N dxy 0.4 0.0 0.0 0.0 0.5 0.0 3 C s 0.2 0.0 0.0 0.0 0.0 0.0 3 C pz 1.5 0.0 0.0 0.0 0.6 0.0 3 C px 0.1 0.0 0.0 0.0 1.7 0.0 3 C py 1.0 0.0 0.0 0.0 1.4 0.0 3 C dz2 1.2 0.0 0.0 0.0 0.1 0.0 3 C dxz 1.8 0.0 0.0 0.0 0.3 0.0 3 C dyz 7.9 0.0 0.0 0.0 0.9 0.0 3 C dx2y2 0.9 0.0 0.0 0.0 3.9 0.0 3 C dxy 0.2 0.0 0.0 0.0 0.1 0.0 4 C pz 0.5 0.0 0.0 0.0 2.3 0.0 4 C px 2.3 0.0 0.0 0.0 0.1 0.0 4 C py 0.2 0.0 0.0 0.0 0.1 0.0 4 C dz2 0.2 0.0 0.0 0.0 1.3 0.1 4 C dxz 1.3 0.0 0.0 0.0 1.0 0.0 4 C dx2y2 0.6 0.0 0.0 0.0 0.3 0.0 4 C dxy 3.0 0.0 0.0 0.0 0.5 0.0 5 S s 0.0 0.0 0.0 0.1 0.1 0.4 5 S px 0.0 0.0 0.0 0.0 0.2 0.1 5 S dz2 0.0 0.0 0.0 0.0 0.1 0.1 5 S dxy 0.0 0.0 0.0 0.0 0.2 0.1 6 O s 0.0 0.0 0.0 0.2 0.0 0.0 6 O px 0.0 0.0 0.0 0.5 0.0 0.0 7 O s 0.0 0.0 0.0 0.0 0.0 0.8 7 O pz 0.0 0.0 0.0 0.0 0.0 0.2 7 O px 0.0 0.0 0.0 0.1 0.0 0.2 7 O py 0.0 0.0 0.0 0.0 0.0 0.5 7 O dz2 0.0 0.0 0.0 0.0 0.1 0.2 7 O dyz 0.0 0.0 0.0 0.0 0.0 0.3 8 N s 0.0 0.0 0.0 0.5 0.0 0.6 8 N pz 0.0 0.0 0.0 0.6 0.0 0.3 8 N px 0.0 0.0 0.0 0.3 0.0 1.0 8 N py 0.0 0.0 0.0 0.7 0.0 0.7 8 N dz2 0.0 0.0 0.0 1.9 0.0 1.8 8 N dxz 0.0 0.0 0.0 2.3 0.0 0.7 8 N dyz 0.0 0.0 0.0 0.6 0.1 6.7 8 N dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 8 N dxy 0.0 0.0 0.0 4.3 0.1 0.6 9 C s 0.0 0.0 0.0 0.0 0.0 0.9 9 C pz 0.0 0.0 0.0 0.3 0.0 3.0 9 C px 0.0 0.0 0.0 0.1 0.0 0.5 9 C py 0.0 0.0 0.0 0.9 0.0 0.6 9 C dz2 0.0 0.0 0.0 0.1 0.0 0.0 9 C dxz 0.0 0.0 0.0 0.0 0.2 4.4 9 C dyz 0.0 0.0 0.0 1.8 0.3 14.4 9 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.4 9 C dxy 0.0 0.0 0.0 2.8 0.2 3.3 10 C s 0.0 0.0 0.0 0.4 0.0 0.3 10 C pz 0.0 0.0 0.0 1.2 0.1 0.1 10 C px 0.0 0.0 0.0 1.7 0.0 0.4 10 C py 0.0 0.0 0.0 1.6 0.0 0.2 10 C dz2 0.0 0.0 0.0 2.5 0.1 0.1 10 C dxz 0.0 0.0 0.0 4.2 0.0 2.8 10 C dyz 0.0 0.0 0.0 5.3 0.0 0.8 10 C dx2y2 0.0 0.0 0.0 0.6 0.0 0.1 10 C dxy 0.0 0.0 0.0 9.7 0.0 1.5 11 C dz2 0.1 0.0 0.0 0.0 0.0 0.0 11 C dyz 0.0 0.0 0.5 0.0 0.0 0.0 11 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 12 C dz2 0.1 0.0 0.1 0.0 0.0 0.0 12 C dxz 0.4 0.0 0.0 0.0 0.0 0.0 12 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 12 C dx2y2 0.2 0.0 0.1 0.0 0.0 0.0 12 C dxy 0.1 0.8 0.2 0.0 0.0 0.0 13 C py 0.0 0.0 0.1 0.0 0.0 0.0 13 C dz2 0.1 0.1 0.0 0.0 0.0 0.0 13 C dxz 0.0 0.0 1.2 0.0 0.0 0.0 13 C dyz 0.0 0.1 0.6 0.0 0.0 0.0 13 C dx2y2 0.0 0.1 0.1 0.0 0.0 0.0 13 C dxy 0.5 0.6 0.0 0.0 0.0 0.0 14 C s 0.1 0.0 0.0 0.0 0.0 0.0 14 C py 0.1 0.1 0.0 0.0 0.0 0.0 14 C dz2 0.3 0.0 0.1 0.0 0.1 0.0 14 C dyz 0.0 0.1 0.2 0.0 0.0 0.0 14 C dx2y2 0.0 0.6 0.3 0.0 0.0 0.0 14 C dxy 0.2 0.5 0.0 0.0 0.0 0.0 15 O s 0.2 0.0 0.0 0.0 0.0 0.0 15 O dx2y2 0.1 0.1 0.0 0.0 0.0 0.0 15 O dxy 0.0 0.2 0.0 0.0 0.0 0.0 16 O s 0.0 0.0 0.1 0.0 0.0 0.0 16 O dx2y2 0.1 0.2 0.0 0.0 0.0 0.0 17 O s 0.1 0.8 0.0 0.0 0.1 0.0 17 O px 0.0 0.9 0.0 0.0 0.0 0.0 17 O dz2 0.0 2.2 0.0 0.0 0.0 0.0 17 O dxz 0.0 0.8 0.0 0.0 0.0 0.0 17 O dx2y2 0.0 1.1 0.0 0.0 0.0 0.0 17 O dxy 0.0 0.4 0.1 0.0 0.0 0.0 18 O s 0.1 0.0 1.3 0.0 0.0 0.0 18 O pz 0.0 0.0 0.4 0.0 0.0 0.0 18 O px 0.0 0.0 0.1 0.0 0.0 0.0 18 O dz2 0.0 0.1 3.1 0.0 0.0 0.0 18 O dxz 0.0 0.0 0.6 0.0 0.0 0.0 18 O dyz 0.0 0.0 0.2 0.0 0.0 0.0 18 O dx2y2 0.1 0.1 0.3 0.0 0.0 0.0 18 O dxy 0.1 0.0 0.1 0.0 0.0 0.0 19 C s 0.0 1.3 0.0 0.0 0.0 0.0 19 C pz 0.0 0.1 0.0 0.0 0.0 0.0 19 C px 0.0 4.1 0.0 0.0 0.0 0.0 19 C py 0.0 0.4 0.0 0.0 0.0 0.0 19 C dz2 0.0 7.3 0.1 0.0 0.0 0.0 19 C dxz 0.0 1.8 0.0 0.0 0.0 0.0 19 C dx2y2 0.0 14.0 0.2 0.0 0.0 0.0 19 C dxy 0.0 6.1 0.1 0.0 0.0 0.0 20 C s 0.0 0.0 1.6 0.0 0.0 0.0 20 C pz 0.0 0.1 3.8 0.0 0.0 0.0 20 C px 0.0 0.0 0.7 0.0 0.0 0.0 20 C py 0.0 0.0 0.3 0.0 0.0 0.0 20 C dz2 0.0 0.3 23.2 0.0 0.0 0.0 20 C dxz 0.0 0.1 3.8 0.0 0.0 0.0 20 C dyz 0.0 0.1 1.4 0.0 0.0 0.0 20 C dxy 0.0 0.0 0.3 0.0 0.0 0.0 21 H px 0.1 0.0 0.0 0.1 0.5 0.1 21 H py 0.8 0.0 0.0 0.0 0.0 0.0 22 H s 0.2 0.0 0.0 0.0 0.5 0.0 22 H pz 3.9 0.0 0.0 0.0 6.3 0.1 22 H px 4.5 0.0 0.0 0.0 4.0 0.0 22 H py 0.2 0.0 0.0 0.0 3.3 0.0 23 H s 0.0 0.0 0.0 0.0 0.4 0.0 23 H pz 5.1 0.0 0.0 0.0 0.0 0.0 23 H px 0.0 0.0 0.0 0.0 0.4 0.0 23 H py 0.3 0.0 0.0 0.0 2.3 0.0 24 H s 1.2 0.0 0.0 0.0 0.0 0.0 24 H pz 4.1 0.0 0.0 0.0 1.5 0.0 24 H px 0.1 0.0 0.0 0.0 1.3 0.0 24 H py 1.1 0.0 0.0 0.0 4.3 0.0 25 H s 0.1 0.0 0.0 0.0 0.3 0.0 25 H pz 5.0 0.0 0.0 0.0 0.5 0.0 25 H px 3.3 0.0 0.0 0.0 1.2 0.0 25 H py 1.1 0.0 0.0 0.0 2.2 0.0 26 H s 0.0 0.0 0.0 0.0 0.3 0.0 26 H pz 0.6 0.0 0.0 0.0 0.7 0.0 26 H px 7.8 0.0 0.0 0.0 1.4 0.0 26 H py 0.7 0.0 0.0 0.0 0.1 0.0 27 H pz 0.4 0.0 0.0 0.0 1.9 0.0 27 H px 5.3 0.0 0.0 0.0 0.8 0.0 27 H py 0.0 0.0 0.0 0.0 1.0 0.0 28 H s 0.2 0.0 0.0 0.0 0.2 0.0 28 H pz 0.5 0.0 0.0 0.0 1.1 0.1 28 H px 0.2 0.0 0.0 0.0 1.5 0.0 28 H py 5.2 0.0 0.0 0.0 1.7 0.0 29 H pz 0.0 0.0 0.0 0.1 0.0 0.6 29 H px 0.0 0.0 0.0 0.0 0.0 2.9 29 H py 0.0 0.0 0.0 2.6 0.3 15.2 30 H pz 0.0 0.0 0.0 0.5 0.3 9.4 30 H px 0.1 0.0 0.0 0.0 0.0 0.2 30 H py 0.0 0.0 0.0 3.8 0.1 0.7 31 H pz 0.1 0.0 0.0 1.2 0.1 8.0 31 H px 0.0 0.0 0.0 1.9 0.1 4.5 31 H py 0.0 0.0 0.0 0.4 0.0 0.0 32 H pz 0.0 0.0 0.0 7.2 0.0 1.2 32 H px 0.0 0.0 0.0 0.3 0.0 0.6 32 H py 0.0 0.0 0.0 5.3 0.0 0.8 33 H pz 0.0 0.0 0.0 5.8 0.1 0.0 33 H px 0.0 0.0 0.0 9.9 0.0 1.5 33 H py 0.0 0.0 0.0 0.3 0.0 0.1 34 H s 0.0 0.0 0.0 0.2 0.0 0.0 34 H pz 0.0 0.0 0.0 1.7 0.0 0.0 34 H px 0.0 0.0 0.0 4.1 0.0 1.2 34 H py 0.0 0.0 0.0 7.1 0.0 0.9 35 H pz 0.0 11.5 0.1 0.0 0.0 0.0 35 H px 0.0 7.3 0.1 0.0 0.0 0.0 35 H py 0.0 0.2 0.0 0.0 0.0 0.0 36 H pz 0.0 0.3 0.0 0.0 0.0 0.0 36 H px 0.0 5.4 0.0 0.0 0.0 0.0 36 H py 0.0 9.2 0.1 0.0 0.0 0.0 37 H s 0.0 0.1 0.0 0.0 0.0 0.0 37 H pz 0.0 2.0 0.0 0.0 0.0 0.0 37 H px 0.0 14.5 0.2 0.0 0.0 0.0 37 H py 0.0 1.7 0.0 0.0 0.0 0.0 38 H pz 0.0 0.0 6.2 0.0 0.0 0.0 38 H px 0.0 0.0 2.8 0.0 0.0 0.0 38 H py 0.0 0.2 10.9 0.0 0.0 0.0 39 H s 0.0 0.0 0.1 0.0 0.0 0.0 39 H pz 0.0 0.1 7.0 0.0 0.0 0.0 39 H px 0.0 0.1 9.9 0.0 0.0 0.0 39 H py 0.0 0.0 2.4 0.0 0.0 0.0 40 H s 0.0 0.0 0.2 0.0 0.0 0.0 40 H pz 0.0 0.2 10.8 0.0 0.0 0.0 40 H px 0.0 0.0 2.8 0.0 0.0 0.0 318 319 320 321 322 323 2.15757 2.17574 2.19536 2.20789 2.24292 2.24881 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.3 0.2 0.0 0.0 0.0 0.0 0 C pz 0.0 0.1 0.0 0.0 0.0 0.0 0 C px 0.8 0.0 0.0 0.1 0.0 0.0 0 C py 0.2 0.0 0.0 0.0 0.0 0.0 0 C dz2 0.0 0.1 0.4 0.1 0.0 0.1 0 C dxz 0.1 18.4 2.6 0.0 0.0 0.0 0 C dyz 1.1 0.9 0.2 0.0 0.0 0.0 0 C dxy 0.0 0.0 0.4 0.0 0.0 0.0 1 C s 0.8 0.0 0.1 0.0 0.0 0.0 1 C px 0.1 0.1 0.1 0.0 0.0 0.0 1 C py 0.2 0.0 0.2 0.1 0.0 0.0 1 C dz2 2.0 0.1 0.0 0.0 0.0 0.2 1 C dxz 0.1 9.1 1.9 0.0 0.0 0.0 1 C dyz 0.4 21.6 3.1 0.0 0.0 0.0 1 C dx2y2 0.7 0.0 0.0 0.0 0.0 0.1 1 C dxy 0.4 0.1 0.2 0.0 0.0 0.4 2 N s 0.5 0.2 0.1 0.1 0.0 0.0 2 N px 0.6 0.1 0.1 0.1 0.0 0.0 2 N py 0.6 0.0 0.0 0.0 0.0 0.0 2 N dz2 3.3 0.0 0.4 0.0 0.0 0.0 2 N dxz 0.5 0.4 0.1 0.0 0.0 0.0 2 N dyz 0.0 0.4 0.2 0.0 0.0 0.0 2 N dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 2 N dxy 4.2 0.0 0.0 0.1 0.0 0.0 3 C s 1.7 0.1 0.2 0.1 0.0 0.0 3 C pz 1.9 0.0 0.1 0.0 0.0 0.0 3 C px 1.1 0.1 0.0 0.0 0.0 0.1 3 C py 0.4 0.4 0.2 0.0 0.0 0.0 3 C dz2 2.7 0.0 0.1 0.0 0.0 0.1 3 C dxz 11.7 0.1 0.5 0.2 0.1 0.5 3 C dyz 3.6 0.4 0.0 0.0 0.0 0.1 3 C dxy 2.4 0.1 0.5 0.0 0.0 0.0 4 C s 0.4 0.0 0.0 0.1 0.0 0.0 4 C pz 0.2 2.3 0.2 0.0 0.0 0.0 4 C px 0.2 0.0 0.1 0.0 0.0 0.0 4 C py 0.2 0.1 0.1 0.0 0.0 0.0 4 C dz2 0.1 5.3 0.5 0.1 0.0 0.0 4 C dxz 0.0 0.3 0.1 0.0 0.0 0.0 4 C dyz 0.0 0.5 0.0 0.0 0.0 0.0 4 C dx2y2 0.7 0.6 0.0 0.0 0.0 0.0 4 C dxy 1.2 0.9 0.0 0.2 0.0 0.0 5 S s 0.0 0.1 0.3 0.0 0.0 0.0 5 S pz 0.0 0.0 0.1 0.0 0.0 0.0 5 S py 0.0 0.0 0.2 0.0 0.0 0.0 5 S dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 6 O s 0.1 0.0 0.0 0.1 0.0 0.0 6 O px 0.1 0.0 0.0 0.3 0.0 0.0 6 O dz2 0.0 0.0 0.0 0.2 0.0 0.0 6 O dxy 0.0 0.0 0.0 0.2 0.0 0.0 7 O s 0.1 0.0 0.0 0.1 0.0 0.0 7 O dz2 0.0 0.0 0.1 0.1 0.0 0.0 7 O dyz 0.0 0.1 0.0 0.2 0.0 0.0 8 N s 0.0 0.1 0.2 0.0 0.0 0.0 8 N px 0.1 0.0 0.3 0.1 0.0 0.0 8 N dz2 0.9 1.2 7.7 6.6 0.0 0.0 8 N dxz 0.0 0.1 1.0 0.3 0.0 0.0 8 N dyz 0.0 0.0 0.0 0.7 0.0 0.0 8 N dx2y2 0.0 0.8 4.9 12.9 0.0 0.0 8 N dxy 0.0 0.1 0.5 0.1 0.0 0.0 9 C pz 0.1 0.1 0.8 1.0 0.0 0.0 9 C px 0.2 0.4 2.6 0.1 0.0 0.0 9 C py 0.1 0.0 0.0 2.3 0.0 0.0 9 C dz2 0.0 0.0 0.2 1.3 0.0 0.0 9 C dxz 0.3 0.8 4.3 1.1 0.0 0.0 9 C dyz 0.0 0.2 2.1 0.4 0.0 0.0 9 C dx2y2 0.3 0.5 3.3 1.6 0.0 0.0 9 C dxy 0.2 0.0 0.1 5.3 0.0 0.0 10 C pz 0.2 0.2 1.0 0.9 0.0 0.0 10 C px 0.0 0.2 1.0 0.3 0.0 0.0 10 C py 0.0 0.0 0.3 2.3 0.0 0.0 10 C dz2 0.1 0.0 0.1 3.1 0.0 0.0 10 C dxz 0.0 0.4 1.5 3.0 0.0 0.0 10 C dyz 0.2 0.7 7.6 0.7 0.0 0.0 10 C dxy 0.3 0.2 0.9 7.2 0.0 0.0 11 C s 0.0 0.0 0.0 0.0 0.6 0.3 11 C py 0.0 0.0 0.0 0.0 0.3 0.3 11 C dz2 0.0 0.0 0.0 0.0 2.7 1.6 11 C dyz 0.0 0.0 0.0 0.0 0.1 0.2 11 C dx2y2 0.0 0.0 0.0 0.0 7.3 4.0 11 C dxy 0.0 0.0 0.0 0.0 0.3 1.6 12 C s 0.0 0.0 0.0 0.0 0.5 0.3 12 C py 0.0 0.0 0.0 0.0 1.5 0.9 12 C dz2 0.0 0.0 0.0 0.0 0.8 0.5 12 C dyz 0.0 0.0 0.0 0.0 0.5 0.8 12 C dx2y2 0.0 0.0 0.0 0.0 2.5 1.6 12 C dxy 0.0 0.0 0.0 0.0 0.3 2.6 13 C s 0.0 0.0 0.0 0.0 0.5 0.3 13 C py 0.0 0.0 0.0 0.0 0.7 0.4 13 C dz2 0.0 0.0 0.0 0.0 3.4 1.8 13 C dyz 0.0 0.0 0.0 0.0 0.2 0.3 13 C dx2y2 0.0 0.0 0.0 0.0 4.1 2.3 13 C dxy 0.0 0.0 0.0 0.0 0.1 0.6 14 C s 0.0 0.0 0.0 0.0 0.1 0.1 14 C px 0.0 0.0 0.0 0.0 0.1 0.1 14 C py 0.0 0.0 0.0 0.0 0.6 0.3 14 C dz2 0.0 0.0 0.0 0.0 1.0 0.4 14 C dxz 0.0 0.0 0.0 0.0 0.1 0.0 14 C dyz 0.0 0.0 0.0 0.0 0.6 0.5 14 C dx2y2 0.0 0.0 0.0 0.0 0.9 1.2 14 C dxy 0.0 0.0 0.0 0.0 0.9 1.0 15 O s 0.0 0.0 0.0 0.0 0.1 0.1 15 O dz2 0.0 0.0 0.0 0.0 0.5 0.7 15 O dxz 0.0 0.0 0.0 0.0 0.1 0.1 15 O dxy 0.0 0.0 0.0 0.0 0.5 0.1 16 O dx2y2 0.0 0.0 0.0 0.0 0.1 0.0 16 O dxy 0.0 0.0 0.0 0.0 0.1 0.1 17 O s 0.0 0.0 0.0 0.0 0.1 0.1 17 O pz 0.0 0.0 0.0 0.0 0.1 0.0 17 O px 0.0 0.0 0.0 0.0 0.1 0.1 17 O py 0.0 0.0 0.0 0.0 0.0 0.1 17 O dz2 0.0 0.0 0.0 0.0 0.5 0.1 17 O dxz 0.0 0.0 0.0 0.0 1.9 4.0 17 O dyz 0.0 0.0 0.0 0.0 1.0 2.1 17 O dx2y2 0.0 0.0 0.0 0.0 1.8 0.2 17 O dxy 0.0 0.0 0.0 0.0 3.7 2.4 18 O dxz 0.0 0.0 0.0 0.0 0.1 0.1 18 O dyz 0.0 0.0 0.0 0.0 0.3 0.4 18 O dx2y2 0.0 0.0 0.0 0.0 0.7 1.3 18 O dxy 0.0 0.0 0.0 0.0 0.1 0.1 19 C pz 0.0 0.0 0.0 0.0 1.1 2.1 19 C px 0.0 0.0 0.0 0.0 0.4 0.0 19 C py 0.0 0.0 0.0 0.0 1.3 0.1 19 C dz2 0.0 0.0 0.0 0.0 2.7 17.5 19 C dxz 0.0 0.0 0.0 0.0 6.4 7.7 19 C dyz 0.0 0.0 0.0 0.0 7.0 0.1 19 C dx2y2 0.0 0.0 0.0 0.0 1.6 2.2 19 C dxy 0.0 0.0 0.0 0.0 6.0 0.6 20 C dyz 0.0 0.0 0.0 0.0 0.1 0.2 20 C dx2y2 0.0 0.0 0.0 0.0 0.3 0.4 20 C dxy 0.0 0.0 0.0 0.0 0.9 0.7 21 H pz 0.3 6.5 1.1 0.0 0.0 0.0 21 H px 0.8 0.1 0.0 0.0 0.0 0.2 21 H py 0.0 0.0 0.1 0.1 0.0 0.0 22 H pz 4.5 0.0 0.8 0.3 0.0 0.1 22 H px 0.4 0.0 0.0 0.0 0.0 0.0 22 H py 0.2 0.1 0.1 0.0 0.0 0.0 23 H pz 2.9 0.0 0.0 0.0 0.1 0.2 23 H px 6.3 0.0 0.7 0.1 0.1 0.1 23 H py 0.2 0.0 0.0 0.0 0.0 0.0 24 H s 0.2 0.0 0.0 0.0 0.0 0.0 24 H pz 0.2 0.4 0.1 0.0 0.0 0.0 24 H px 4.5 0.3 0.1 0.1 0.1 0.2 24 H py 5.8 0.2 0.2 0.0 0.0 0.0 25 H s 0.2 0.0 0.0 0.0 0.0 0.0 25 H pz 12.6 0.0 0.5 0.2 0.0 0.2 25 H px 1.7 0.0 0.3 0.1 0.0 0.1 25 H py 1.1 0.8 0.7 0.0 0.0 0.0 26 H s 0.0 0.3 0.1 0.0 0.0 0.0 26 H pz 0.3 2.2 0.5 0.1 0.0 0.0 26 H px 0.4 0.1 0.1 0.0 0.0 0.0 27 H pz 0.1 3.2 0.1 0.1 0.0 0.0 27 H px 0.6 0.4 0.0 0.1 0.0 0.0 27 H py 0.1 3.9 0.5 0.0 0.0 0.0 28 H pz 0.2 2.8 0.7 0.0 0.0 0.0 28 H px 0.0 0.4 0.0 0.0 0.0 0.0 28 H py 2.6 1.8 0.0 0.1 0.0 0.0 29 H s 0.0 0.0 0.1 0.3 0.0 0.0 29 H pz 0.0 0.0 0.0 1.6 0.0 0.0 29 H px 0.3 0.9 5.7 1.8 0.0 0.0 29 H py 0.0 0.2 2.6 0.1 0.0 0.0 30 H s 0.1 0.1 0.5 0.0 0.0 0.0 30 H pz 0.0 0.1 0.4 1.9 0.0 0.0 30 H px 0.6 0.4 1.9 2.0 0.0 0.0 30 H py 0.2 0.0 0.0 6.2 0.0 0.0 31 H s 0.0 0.0 0.1 0.3 0.0 0.0 31 H pz 0.3 0.5 4.0 0.9 0.0 0.0 31 H px 0.5 0.4 2.5 4.3 0.0 0.0 31 H py 0.3 0.7 3.5 0.1 0.0 0.0 32 H s 0.0 0.1 0.3 0.0 0.0 0.0 32 H pz 0.0 0.1 0.3 4.4 0.0 0.0 32 H px 0.1 0.2 0.9 0.4 0.0 0.0 32 H py 0.2 0.2 0.5 5.6 0.0 0.0 33 H s 0.0 0.0 0.1 0.3 0.0 0.0 33 H pz 0.5 0.9 6.4 0.0 0.0 0.0 33 H px 0.1 0.4 1.4 4.1 0.0 0.0 33 H py 0.0 0.0 0.3 1.2 0.0 0.0 34 H s 0.0 0.0 0.1 0.2 0.0 0.0 34 H pz 0.1 0.0 0.0 1.3 0.0 0.0 34 H px 0.0 0.5 2.5 3.0 0.0 0.0 34 H py 0.1 0.4 4.2 3.2 0.0 0.0 35 H s 0.0 0.0 0.0 0.0 0.1 0.3 35 H pz 0.0 0.0 0.0 0.0 0.5 2.3 35 H px 0.0 0.0 0.0 0.0 2.1 0.5 35 H py 0.0 0.0 0.0 0.0 9.0 0.0 36 H pz 0.0 0.0 0.0 0.0 10.2 7.5 36 H px 0.0 0.0 0.0 0.0 1.5 0.1 36 H py 0.0 0.0 0.0 0.0 0.2 3.5 37 H s 0.0 0.0 0.0 0.0 0.4 0.1 37 H pz 0.0 0.0 0.0 0.0 0.3 5.1 37 H px 0.0 0.0 0.0 0.0 1.4 1.6 37 H py 0.0 0.0 0.0 0.0 1.0 5.8 38 H px 0.0 0.0 0.0 0.0 0.1 0.1 39 H px 0.0 0.0 0.0 0.0 0.2 0.2 40 H py 0.0 0.0 0.0 0.0 0.6 0.5 324 325 326 327 328 329 2.25666 2.26549 2.26996 2.29395 2.30727 2.31060 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 1.1 0.0 0.3 0.0 0.0 0.3 0 C px 0.3 0.0 0.7 0.0 0.0 0.0 0 C py 0.7 0.0 0.0 0.0 0.0 0.1 0 C dz2 6.5 0.0 1.1 0.0 0.1 1.4 0 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 0 C dx2y2 0.9 0.0 0.5 0.1 0.0 0.1 0 C dxy 0.0 0.0 1.4 0.0 0.1 0.0 1 C s 1.8 0.0 0.2 0.0 0.0 0.2 1 C py 0.3 0.0 0.0 0.0 0.0 0.1 1 C dz2 7.1 0.0 0.5 0.1 0.0 1.3 1 C dyz 0.2 0.0 0.1 0.0 0.0 0.0 1 C dx2y2 4.4 0.0 0.3 0.0 0.0 0.6 1 C dxy 18.8 0.0 0.1 0.0 0.0 0.4 2 N s 0.5 0.0 0.2 0.0 0.0 0.0 2 N pz 0.1 0.0 0.2 0.0 0.0 0.0 2 N px 0.2 0.0 0.5 0.0 0.0 0.0 2 N py 0.5 0.0 0.6 0.0 0.0 0.0 2 N dz2 0.0 0.0 2.6 0.2 0.0 0.0 2 N dxz 0.5 0.0 0.1 0.1 0.0 0.0 2 N dyz 0.2 0.0 0.0 0.0 0.0 0.0 2 N dx2y2 2.2 0.0 2.3 0.2 0.0 0.1 2 N dxy 0.0 0.0 7.2 0.4 0.0 0.0 3 C s 0.2 0.0 0.1 0.0 0.0 0.0 3 C pz 0.1 0.0 0.8 0.1 0.0 0.0 3 C px 0.3 0.0 1.5 0.0 0.0 0.0 3 C py 0.2 0.0 0.9 0.1 0.0 0.0 3 C dz2 0.3 0.0 5.2 0.2 0.0 0.0 3 C dxz 1.4 0.0 5.4 0.0 0.1 0.0 3 C dyz 0.0 0.0 2.8 0.0 0.1 0.0 3 C dx2y2 0.1 0.0 4.8 0.3 0.0 0.0 3 C dxy 0.6 0.0 2.1 0.8 0.0 0.0 4 C s 3.0 0.0 3.7 0.1 0.1 0.6 4 C py 0.7 0.0 0.0 0.0 0.0 0.0 4 C dz2 0.5 0.0 2.0 0.2 0.0 0.0 4 C dxz 1.4 0.0 0.2 0.0 0.0 0.0 4 C dyz 0.4 0.0 0.1 0.0 0.0 0.0 4 C dx2y2 0.0 0.0 0.5 0.0 0.0 0.1 4 C dxy 4.7 0.0 2.1 0.0 0.0 0.4 5 S s 0.7 0.0 0.0 0.0 0.0 0.3 5 S pz 0.0 0.0 0.0 0.0 0.0 0.1 5 S px 0.4 0.0 0.0 0.0 0.0 0.4 5 S py 0.2 0.0 0.0 0.0 0.0 0.1 5 S dz2 0.3 0.0 0.0 0.0 0.0 0.0 5 S dxz 0.0 0.0 0.0 0.0 0.0 0.2 5 S dyz 0.0 0.0 0.0 0.0 0.0 0.2 5 S dx2y2 0.4 0.0 0.0 0.0 0.0 0.0 5 S dxy 0.4 0.0 0.0 0.0 0.0 0.6 6 O dxz 0.1 0.0 0.0 0.0 0.0 0.0 6 O dyz 0.1 0.0 0.0 0.0 0.0 0.2 7 O dz2 0.4 0.0 0.0 0.0 0.0 0.1 7 O dyz 0.2 0.0 0.0 0.0 0.0 0.0 8 N s 0.2 0.0 0.0 0.0 0.0 2.1 8 N pz 0.0 0.0 0.0 0.0 0.0 0.2 8 N px 0.1 0.0 0.0 0.0 0.0 0.2 8 N py 0.0 0.0 0.0 0.0 0.0 0.2 8 N dz2 0.3 0.0 0.0 0.0 0.0 0.5 8 N dxz 1.1 0.0 0.1 0.0 0.0 9.4 8 N dyz 0.1 0.0 0.0 0.0 0.0 3.3 8 N dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 8 N dxy 0.9 0.0 0.0 0.0 0.0 5.1 9 C s 0.0 0.0 0.0 0.0 0.0 0.6 9 C pz 0.1 0.0 0.0 0.0 0.0 0.2 9 C py 0.1 0.0 0.0 0.0 0.0 0.7 9 C dz2 0.0 0.0 0.0 0.0 0.0 0.8 9 C dyz 0.2 0.0 0.0 0.0 0.0 1.5 9 C dx2y2 0.5 0.0 0.0 0.0 0.0 4.9 9 C dxy 0.6 0.0 0.0 0.0 0.0 7.3 10 C s 0.0 0.0 0.0 0.0 0.0 0.3 10 C pz 0.1 0.0 0.0 0.0 0.0 1.5 10 C py 0.0 0.0 0.0 0.0 0.0 0.4 10 C dz2 0.0 0.0 0.0 0.0 0.0 0.5 10 C dxz 0.0 0.0 0.0 0.0 0.0 3.8 10 C dyz 0.2 0.0 0.2 0.0 0.0 7.8 10 C dx2y2 0.0 0.0 0.0 0.0 0.0 0.7 10 C dxy 0.0 0.0 0.0 0.0 0.0 4.2 11 C py 0.0 0.0 0.0 0.3 0.1 0.0 11 C dz2 0.1 0.2 0.1 1.0 0.1 0.0 11 C dyz 0.0 0.0 0.2 8.0 2.3 0.0 11 C dx2y2 0.1 0.6 0.0 1.3 0.3 0.0 11 C dxy 0.0 0.0 0.1 0.9 8.6 0.0 12 C py 0.0 0.2 0.0 0.4 0.1 0.0 12 C dz2 0.0 0.0 0.0 0.3 0.0 0.0 12 C dyz 0.0 0.0 0.5 12.5 2.3 0.0 12 C dx2y2 0.1 0.1 0.0 1.1 0.1 0.0 12 C dxy 0.0 0.0 0.2 1.2 6.4 0.0 13 C s 0.0 0.1 0.0 0.2 0.1 0.0 13 C pz 0.0 0.0 0.0 0.1 0.0 0.0 13 C px 0.0 0.0 0.0 0.0 0.2 0.0 13 C py 0.0 0.1 0.0 0.2 0.2 0.0 13 C dz2 0.1 0.4 0.0 1.2 0.0 0.0 13 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 13 C dyz 0.0 0.0 0.1 3.7 0.4 0.0 13 C dx2y2 0.1 0.5 0.0 0.9 0.4 0.0 13 C dxy 0.0 0.0 0.1 0.4 0.1 0.0 14 C s 0.0 0.0 0.1 0.1 0.0 0.0 14 C pz 0.0 0.0 0.0 0.1 0.0 0.0 14 C px 0.0 0.0 0.0 0.2 0.0 0.0 14 C py 0.0 0.0 0.0 0.1 0.1 0.0 14 C dz2 0.0 0.0 0.1 0.3 0.1 0.0 14 C dyz 0.0 0.1 0.0 1.0 0.6 0.0 14 C dx2y2 0.0 0.0 0.0 0.6 0.0 0.0 14 C dxy 0.0 0.0 0.0 1.2 2.4 0.0 15 O s 0.0 0.0 0.1 0.2 0.2 0.0 15 O py 0.0 0.0 0.0 0.1 0.1 0.0 15 O dz2 0.0 0.0 0.0 0.1 0.1 0.0 15 O dx2y2 0.0 0.0 0.1 0.3 0.0 0.0 16 O dz2 0.0 0.0 0.0 0.0 0.1 0.0 16 O dxz 0.0 0.1 0.0 0.6 0.3 0.0 16 O dx2y2 0.0 0.0 0.1 0.0 1.2 0.0 17 O s 0.0 0.0 0.0 0.3 0.1 0.0 17 O py 0.0 0.0 0.0 0.1 0.1 0.0 17 O dz2 0.0 0.0 0.1 2.3 1.2 0.0 17 O dxz 0.1 0.0 0.2 1.0 0.0 0.0 17 O dyz 0.0 0.0 0.1 2.3 0.3 0.0 17 O dx2y2 0.0 0.1 0.1 1.6 1.1 0.0 17 O dxy 0.1 0.3 0.1 0.1 0.0 0.0 18 O s 0.0 0.0 0.0 0.0 0.8 0.0 18 O px 0.0 0.0 0.0 0.0 0.2 0.0 18 O dz2 0.0 0.1 0.0 0.2 0.9 0.0 18 O dxz 0.0 0.8 0.0 1.0 3.1 0.0 18 O dyz 0.1 8.5 0.0 0.1 0.4 0.0 18 O dx2y2 0.0 0.1 0.0 0.8 1.2 0.0 18 O dxy 0.0 0.0 0.0 0.0 0.8 0.0 19 C pz 0.0 0.0 0.1 0.4 0.1 0.0 19 C py 0.0 0.1 0.1 1.0 0.2 0.0 19 C dz2 0.4 0.4 0.7 4.1 1.0 0.0 19 C dxz 0.1 0.0 0.1 0.0 0.1 0.0 19 C dyz 0.0 0.3 0.2 4.1 0.5 0.0 19 C dx2y2 0.1 0.5 0.7 7.5 1.2 0.0 19 C dxy 0.0 0.2 0.3 4.9 0.5 0.0 20 C px 0.0 0.4 0.0 0.2 2.0 0.0 20 C py 0.0 3.0 0.0 0.0 0.0 0.0 20 C dz2 0.0 0.2 0.0 0.2 3.4 0.0 20 C dxz 0.0 1.5 0.1 1.2 16.4 0.1 20 C dyz 0.0 4.8 0.0 0.1 0.4 0.0 20 C dx2y2 0.0 9.2 0.0 0.8 5.9 0.0 20 C dxy 0.1 24.8 0.1 0.0 1.1 0.0 21 H pz 0.1 0.0 0.0 0.0 0.0 0.0 21 H px 6.3 0.0 0.0 0.0 0.0 0.2 21 H py 0.4 0.0 0.1 0.0 0.0 0.0 22 H pz 1.2 0.0 0.0 0.0 0.0 0.1 22 H px 0.0 0.0 3.4 0.3 0.0 0.0 22 H py 0.0 0.0 0.9 0.0 0.0 0.0 23 H pz 0.1 0.0 5.0 0.1 0.1 0.0 23 H px 0.0 0.0 5.5 0.3 0.0 0.0 23 H py 0.2 0.0 3.1 0.3 0.0 0.0 24 H s 0.0 0.0 0.4 0.0 0.0 0.0 24 H pz 0.7 0.0 0.0 0.0 0.0 0.0 24 H px 1.3 0.0 1.5 0.0 0.1 0.0 24 H py 0.7 0.0 4.2 0.3 0.0 0.0 25 H s 0.1 0.0 0.3 0.0 0.0 0.0 25 H pz 0.6 0.0 1.7 0.0 0.0 0.0 25 H px 0.4 0.0 1.9 0.1 0.0 0.0 25 H py 0.6 0.0 3.3 0.6 0.0 0.0 26 H s 0.2 0.0 0.2 0.0 0.0 0.0 26 H pz 3.0 0.0 3.0 0.0 0.1 0.5 26 H px 0.6 0.0 0.1 0.0 0.0 0.0 26 H py 1.9 0.0 0.0 0.0 0.0 0.0 27 H s 0.3 0.0 0.1 0.0 0.0 0.0 27 H pz 2.9 0.0 0.9 0.0 0.0 0.1 27 H px 2.6 0.0 0.5 0.0 0.0 0.2 27 H py 0.6 0.0 0.9 0.0 0.1 0.2 28 H s 0.0 0.0 0.1 0.0 0.0 0.0 28 H pz 0.2 0.0 1.4 0.1 0.0 0.0 28 H px 0.1 0.0 0.3 0.0 0.0 0.0 28 H py 0.7 0.0 1.6 0.0 0.0 0.2 29 H px 0.1 0.0 0.0 0.0 0.0 0.5 29 H py 0.0 0.0 0.0 0.0 0.0 0.4 30 H pz 0.1 0.0 0.0 0.0 0.0 0.1 30 H px 0.0 0.0 0.0 0.0 0.0 0.8 30 H py 0.6 0.0 0.0 0.0 0.0 5.5 31 H s 0.0 0.0 0.0 0.0 0.0 0.2 31 H pz 0.1 0.0 0.0 0.0 0.0 0.8 31 H px 0.5 0.0 0.0 0.0 0.0 5.5 32 H pz 0.0 0.0 0.0 0.0 0.0 2.4 32 H px 0.0 0.0 0.0 0.0 0.0 0.4 32 H py 0.1 0.0 0.0 0.0 0.0 4.8 33 H pz 0.2 0.0 0.1 0.0 0.0 3.4 33 H px 0.0 0.0 0.0 0.0 0.0 3.1 34 H s 0.0 0.0 0.0 0.0 0.0 0.4 34 H pz 0.1 0.0 0.0 0.0 0.0 1.9 34 H px 0.0 0.0 0.0 0.0 0.0 0.7 34 H py 0.1 0.0 0.1 0.0 0.0 1.4 35 H pz 0.1 0.1 0.1 0.8 0.2 0.0 35 H px 0.0 0.0 0.0 0.5 0.0 0.0 35 H py 0.0 0.5 0.4 6.1 0.9 0.0 36 H s 0.0 0.0 0.0 0.2 0.1 0.0 36 H pz 0.1 0.0 0.0 0.1 0.0 0.0 36 H px 0.0 0.0 0.0 0.7 0.0 0.0 36 H py 0.1 0.1 0.3 2.1 0.7 0.0 37 H pz 0.2 0.4 0.5 4.4 0.7 0.0 37 H px 0.0 0.0 0.0 0.6 0.0 0.0 37 H py 0.1 0.1 0.4 2.6 0.5 0.0 38 H s 0.0 0.3 0.0 0.0 0.0 0.0 38 H pz 0.0 0.1 0.0 0.1 1.3 0.0 38 H px 0.1 9.2 0.1 0.5 7.1 0.0 38 H py 0.0 1.1 0.0 0.2 1.7 0.0 39 H s 0.0 0.4 0.0 0.0 0.1 0.0 39 H pz 0.0 0.1 0.0 0.1 1.4 0.0 39 H px 0.0 8.2 0.0 0.7 2.2 0.0 39 H py 0.0 0.2 0.0 0.5 5.8 0.0 40 H s 0.0 0.0 0.0 0.1 0.3 0.0 40 H pz 0.0 0.2 0.0 0.2 2.9 0.0 40 H px 0.0 1.2 0.0 0.4 0.8 0.0 40 H py 0.1 18.6 0.0 0.0 0.1 0.0 330 331 332 333 334 335 2.32950 2.34243 2.35748 2.38388 2.39421 2.41677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.4 0.0 0.9 0.0 0.0 0.4 0 C px 0.0 0.0 0.1 0.0 0.0 0.6 0 C py 0.2 0.0 0.8 0.0 0.0 0.0 0 C dz2 1.6 0.1 4.5 0.0 0.1 1.4 0 C dxz 0.9 0.1 0.5 0.0 0.0 0.7 0 C dyz 2.6 0.1 0.0 0.0 0.0 0.5 0 C dx2y2 0.2 0.0 0.5 0.1 0.0 5.4 0 C dxy 1.1 0.1 0.8 0.4 0.0 8.5 1 C s 0.0 0.0 0.3 0.0 0.0 2.1 1 C px 0.0 0.0 0.1 0.2 0.0 0.4 1 C py 0.0 0.0 0.1 0.0 0.0 0.4 1 C dz2 0.0 0.0 1.9 0.1 0.1 6.3 1 C dxz 1.2 0.1 0.0 0.0 0.0 0.0 1 C dyz 0.3 0.0 0.2 0.0 0.0 0.2 1 C dx2y2 0.0 0.0 0.8 0.0 0.0 2.1 1 C dxy 0.0 0.0 4.9 0.1 0.0 0.0 2 N s 0.3 0.0 0.0 0.2 0.0 1.9 2 N pz 0.2 0.0 0.1 0.0 0.0 0.2 2 N px 0.0 0.0 0.1 0.1 0.0 1.0 2 N py 0.6 0.0 0.0 0.0 0.0 0.1 2 N dz2 0.0 0.0 0.0 0.0 0.0 0.3 2 N dxz 1.8 0.2 0.3 0.0 0.0 0.4 2 N dyz 4.8 0.3 0.2 0.0 0.1 1.2 2 N dx2y2 0.1 0.0 2.5 0.1 0.1 0.2 2 N dxy 0.4 0.0 0.3 0.0 0.0 0.2 3 C s 0.0 0.0 0.4 0.2 0.0 1.8 3 C pz 0.0 0.0 0.1 0.0 0.0 0.1 3 C px 0.4 0.0 0.0 0.0 0.0 0.0 3 C py 1.7 0.1 0.1 0.0 0.0 0.0 3 C dz2 0.1 0.0 1.7 0.5 0.0 5.9 3 C dxz 5.9 0.3 0.3 0.2 0.0 3.5 3 C dyz 0.8 0.0 0.0 0.1 0.0 3.1 3 C dx2y2 2.6 0.1 0.4 0.1 0.0 0.5 3 C dxy 23.5 1.7 0.0 0.0 0.0 0.2 4 C s 1.3 0.2 3.2 0.3 0.0 5.6 4 C pz 0.0 0.0 0.0 0.0 0.0 0.1 4 C px 0.0 0.0 0.5 0.0 0.0 0.1 4 C py 0.5 0.0 0.9 0.0 0.0 0.0 4 C dz2 0.2 0.0 0.0 0.0 0.0 1.0 4 C dxz 0.0 0.0 2.0 0.0 0.1 0.0 4 C dyz 1.4 0.1 13.2 0.5 0.2 3.3 4 C dx2y2 0.0 0.0 16.3 0.5 0.2 2.6 4 C dxy 0.4 0.0 1.2 0.0 0.1 0.6 7 O py 0.0 0.0 0.0 0.1 0.0 0.0 7 O dyz 0.0 0.0 0.0 0.1 0.0 0.0 7 O dx2y2 0.0 0.0 0.0 0.0 0.0 0.1 8 N px 0.0 0.0 0.0 0.1 0.0 0.0 8 N py 0.0 0.0 0.0 0.2 0.0 0.0 8 N dxy 0.0 0.0 0.0 1.0 0.0 0.1 9 C s 0.0 0.0 0.0 0.6 0.0 0.0 9 C px 0.0 0.0 0.0 0.8 0.0 0.1 9 C py 0.0 0.0 0.0 0.3 0.0 0.0 9 C dz2 0.0 0.0 0.0 1.4 0.0 0.0 9 C dxz 0.0 0.0 0.5 21.4 0.2 0.7 9 C dyz 0.0 0.0 0.0 2.5 0.0 0.2 9 C dx2y2 0.0 0.0 0.5 2.7 0.0 0.0 9 C dxy 0.0 0.0 0.3 1.3 0.0 0.0 10 C s 0.0 0.0 0.1 1.3 0.0 0.1 10 C pz 0.0 0.0 0.0 0.1 0.0 0.0 10 C px 0.0 0.0 0.0 0.4 0.0 0.0 10 C py 0.0 0.0 0.0 0.2 0.0 0.0 10 C dz2 0.0 0.0 0.1 2.0 0.0 0.0 10 C dxz 0.0 0.0 0.7 5.1 0.0 0.0 10 C dyz 0.0 0.0 0.2 8.8 0.1 0.0 10 C dx2y2 0.0 0.0 0.3 3.3 0.0 0.0 11 C s 0.0 0.0 0.0 0.0 0.4 0.0 11 C py 0.0 0.0 0.0 0.0 1.0 0.0 11 C dz2 0.1 0.0 0.0 0.0 0.7 0.0 11 C dxz 0.0 0.0 0.0 0.0 0.1 0.0 11 C dyz 0.1 11.1 0.0 0.1 9.4 0.1 11 C dx2y2 0.1 0.0 0.0 0.0 1.9 0.0 11 C dxy 0.8 8.9 0.1 0.2 14.8 0.1 12 C s 0.0 0.0 0.0 0.0 0.8 0.0 12 C py 0.0 0.0 0.0 0.0 0.5 0.0 12 C dz2 0.0 0.0 0.0 0.0 1.2 0.0 12 C dyz 0.1 16.3 0.0 0.0 7.3 0.1 12 C dx2y2 0.0 0.0 0.0 0.1 3.9 0.0 12 C dxy 0.8 8.2 0.1 0.1 8.6 0.0 13 C s 0.0 0.1 0.0 0.0 0.4 0.0 13 C pz 0.0 0.2 0.0 0.0 0.1 0.0 13 C py 0.0 0.1 0.0 0.0 0.6 0.0 13 C dz2 0.1 0.1 0.0 0.0 1.8 0.0 13 C dxz 0.0 0.1 0.0 0.0 0.0 0.0 13 C dyz 0.0 5.4 0.0 0.0 1.7 0.0 13 C dx2y2 0.0 0.0 0.0 0.0 2.4 0.0 13 C dxy 0.4 2.6 0.0 0.0 0.8 0.0 14 C s 0.0 0.0 0.0 0.0 1.2 0.1 14 C pz 0.0 0.1 0.0 0.0 0.0 0.0 14 C px 0.0 0.0 0.0 0.0 0.3 0.0 14 C py 0.0 0.1 0.0 0.0 0.7 0.0 14 C dz2 0.0 0.1 0.0 0.0 3.3 0.1 14 C dyz 0.0 1.8 0.0 0.0 0.4 0.0 14 C dx2y2 0.0 0.1 0.0 0.1 7.9 0.1 14 C dxy 0.2 1.7 0.0 0.0 0.5 0.0 15 O s 0.0 0.1 0.0 0.0 0.2 0.1 15 O px 0.0 0.0 0.0 0.0 0.2 0.0 15 O dz2 0.1 0.1 0.0 0.0 0.0 0.0 15 O dx2y2 0.0 0.0 0.0 0.0 0.5 0.0 16 O dxz 0.0 0.6 0.0 0.0 0.4 0.0 16 O dyz 0.0 0.1 0.0 0.0 0.0 0.0 16 O dx2y2 0.1 1.1 0.0 0.0 3.6 0.0 16 O dxy 0.0 0.0 0.0 0.0 0.6 0.0 17 O px 0.0 0.0 0.0 0.0 0.2 0.0 17 O dz2 0.1 0.7 0.0 0.0 0.2 0.0 17 O dxz 0.0 0.4 0.0 0.0 0.1 0.0 17 O dyz 0.0 1.9 0.0 0.0 0.1 0.0 17 O dx2y2 0.1 0.8 0.0 0.0 0.1 0.0 17 O dxy 0.0 0.0 0.0 0.0 1.2 0.0 18 O px 0.0 0.1 0.0 0.0 0.0 0.0 18 O dxz 0.2 0.5 0.0 0.0 0.4 0.0 18 O dx2y2 0.2 1.5 0.0 0.0 0.8 0.0 19 C s 0.0 0.0 0.0 0.0 0.4 0.0 19 C dz2 0.0 0.2 0.0 0.0 0.6 0.0 19 C dxz 0.0 0.1 0.0 0.0 0.1 0.0 19 C dyz 0.0 0.0 0.0 0.0 1.4 0.0 19 C dx2y2 0.0 0.2 0.0 0.0 2.4 0.0 19 C dxy 0.0 0.1 0.0 0.0 4.3 0.0 20 C px 0.1 0.5 0.0 0.0 0.1 0.0 20 C py 0.0 0.1 0.0 0.0 0.0 0.0 20 C dz2 0.5 2.7 0.0 0.0 0.0 0.0 20 C dxz 1.7 9.5 0.0 0.0 0.0 0.0 20 C dyz 0.1 0.2 0.0 0.0 0.0 0.0 20 C dx2y2 0.6 2.6 0.0 0.0 0.0 0.0 20 C dxy 0.0 0.3 0.0 0.0 0.0 0.0 21 H s 0.0 0.0 0.0 0.0 0.0 0.4 21 H px 0.0 0.0 0.8 0.1 0.0 0.4 21 H py 0.1 0.0 0.1 0.0 0.0 3.7 22 H s 0.0 0.0 0.1 0.0 0.0 0.5 22 H pz 0.5 0.1 0.3 0.2 0.0 1.9 22 H px 0.8 0.1 0.4 0.0 0.0 0.0 22 H py 0.8 0.0 0.1 0.0 0.0 1.6 23 H s 0.3 0.1 0.0 0.0 0.0 0.1 23 H pz 0.1 0.0 0.4 0.1 0.1 2.0 23 H px 4.3 0.2 0.0 0.0 0.1 0.1 23 H py 0.0 0.0 0.4 0.2 0.0 1.9 24 H s 0.1 0.0 0.0 0.0 0.0 0.2 24 H pz 0.0 0.0 0.4 0.0 0.0 0.0 24 H px 8.6 0.6 0.0 0.0 0.0 0.8 24 H py 0.0 0.0 1.8 0.3 0.0 3.5 25 H pz 1.8 0.2 0.0 0.0 0.0 0.3 25 H px 0.0 0.0 0.4 0.1 0.0 0.5 25 H py 11.9 0.8 0.0 0.0 0.0 0.0 26 H s 0.1 0.0 0.3 0.0 0.0 0.2 26 H pz 1.4 0.2 2.4 0.1 0.0 2.7 26 H px 0.1 0.0 1.7 0.0 0.1 0.1 26 H py 1.0 0.0 9.6 0.2 0.1 0.9 27 H s 0.2 0.0 0.0 0.0 0.0 0.5 27 H pz 1.3 0.1 1.4 0.0 0.0 2.9 27 H px 0.0 0.0 0.3 0.0 0.0 0.5 27 H py 0.6 0.1 3.4 0.3 0.0 1.5 28 H s 0.0 0.0 0.4 0.0 0.0 0.5 28 H pz 0.0 0.0 5.6 0.1 0.0 0.5 28 H px 0.1 0.0 0.5 0.0 0.1 3.9 28 H py 0.3 0.1 2.6 0.2 0.0 0.8 29 H pz 0.0 0.0 0.0 0.6 0.0 0.0 29 H px 0.0 0.0 0.2 9.7 0.1 0.3 29 H py 0.0 0.0 0.0 0.5 0.0 0.1 30 H s 0.0 0.0 0.0 0.2 0.0 0.0 30 H pz 0.0 0.0 0.2 6.0 0.0 0.1 30 H py 0.0 0.0 0.2 0.2 0.0 0.0 31 H pz 0.0 0.0 0.0 3.6 0.0 0.2 31 H px 0.0 0.0 0.2 0.0 0.0 0.0 31 H py 0.0 0.0 0.1 0.5 0.0 0.0 32 H s 0.0 0.0 0.0 0.2 0.0 0.0 32 H pz 0.0 0.0 0.4 4.7 0.0 0.1 32 H py 0.0 0.0 0.0 1.0 0.0 0.0 33 H pz 0.0 0.0 0.1 3.5 0.0 0.0 33 H py 0.0 0.0 0.1 1.2 0.0 0.0 34 H pz 0.0 0.0 0.1 1.0 0.0 0.0 34 H px 0.0 0.0 0.3 2.8 0.0 0.0 34 H py 0.0 0.0 0.1 2.7 0.0 0.0 35 H pz 0.0 0.0 0.0 0.0 0.4 0.0 35 H px 0.0 0.0 0.0 0.0 0.2 0.0 35 H py 0.0 0.1 0.0 0.0 1.4 0.0 36 H px 0.0 0.0 0.0 0.0 1.2 0.0 36 H py 0.0 0.2 0.0 0.0 0.0 0.0 37 H pz 0.0 0.1 0.0 0.0 0.8 0.0 37 H px 0.0 0.0 0.0 0.0 0.9 0.0 38 H pz 0.1 0.6 0.0 0.0 0.1 0.0 38 H px 0.4 2.1 0.0 0.0 0.1 0.0 38 H py 0.2 1.2 0.0 0.0 0.0 0.0 39 H pz 0.2 1.2 0.0 0.0 0.0 0.0 39 H px 0.2 0.9 0.0 0.0 0.0 0.0 39 H py 0.5 2.5 0.0 0.0 0.0 0.0 40 H pz 0.3 1.6 0.0 0.0 0.0 0.0 40 H px 0.1 0.3 0.0 0.0 0.0 0.0 336 337 338 339 340 341 2.43567 2.50694 2.50880 2.51251 2.51916 2.52090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.1 0.0 0.4 1.0 0.1 0.0 0 C pz 0.1 0.0 0.0 0.0 0.0 0.0 0 C px 0.0 0.1 0.4 1.4 0.2 0.0 0 C py 0.1 0.0 0.0 0.0 0.0 0.0 0 C dz2 0.0 0.1 1.0 2.7 0.3 0.0 0 C dxz 11.2 0.0 0.1 0.3 0.0 0.0 0 C dyz 0.7 0.0 0.0 0.0 0.0 0.0 0 C dx2y2 1.2 0.1 0.8 1.9 0.5 0.0 1 C s 0.0 0.0 0.1 0.6 0.0 0.0 1 C px 0.1 0.0 0.1 0.2 0.0 0.0 1 C py 0.2 0.0 0.3 1.0 0.1 0.0 1 C dz2 0.1 0.0 0.2 0.9 0.1 0.0 1 C dxz 1.0 0.0 0.0 0.1 0.0 0.0 1 C dyz 2.0 0.0 0.0 0.0 0.0 0.0 1 C dx2y2 0.0 0.0 0.2 1.5 0.1 0.0 1 C dxy 2.0 0.2 2.3 8.5 1.5 0.0 2 N s 0.0 0.1 0.3 1.3 0.2 0.0 2 N pz 0.2 0.0 0.1 0.2 0.0 0.0 2 N px 0.1 0.0 0.0 0.0 0.0 0.0 2 N py 0.1 0.0 0.0 0.0 0.0 0.0 2 N dz2 0.2 0.0 0.1 0.5 0.1 0.0 2 N dxz 0.2 0.1 0.3 1.4 0.2 0.0 2 N dyz 0.9 0.0 0.0 0.2 0.0 0.0 2 N dx2y2 1.7 0.1 1.1 3.1 0.6 0.0 2 N dxy 0.1 0.4 3.3 11.6 1.6 0.0 3 C s 0.4 0.3 1.0 4.7 0.6 0.0 3 C py 0.1 0.0 0.0 0.2 0.0 0.0 3 C dxz 0.4 0.0 0.0 0.0 0.0 0.0 3 C dx2y2 0.0 0.0 0.1 0.3 0.0 0.0 3 C dxy 0.2 0.1 0.3 0.9 0.1 0.0 4 C s 0.2 0.0 0.2 0.5 0.2 0.0 4 C dz2 13.3 0.0 0.1 0.1 0.0 0.0 4 C dxz 28.0 0.0 0.2 0.3 0.0 0.0 4 C dyz 2.7 0.0 0.5 1.1 0.3 0.0 4 C dx2y2 0.0 0.0 0.5 1.1 0.2 0.0 4 C dxy 5.6 0.0 0.0 0.0 0.0 0.0 5 S s 0.1 0.0 0.0 0.1 0.1 0.0 5 S dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 6 O dx2y2 0.1 0.0 0.0 0.3 0.1 0.0 6 O dxy 0.0 0.0 0.2 0.3 0.0 0.0 7 O dz2 0.0 0.0 0.0 0.0 0.1 0.0 7 O dxz 0.0 0.0 0.0 0.2 0.0 0.0 7 O dx2y2 0.0 0.0 0.0 0.3 0.1 0.0 7 O dxy 0.0 0.0 0.1 0.0 0.2 0.0 8 N s 0.0 0.0 0.8 0.3 0.0 0.0 8 N pz 0.0 0.0 0.1 0.0 0.0 0.0 8 N px 0.0 0.0 0.4 0.3 0.2 0.0 8 N py 0.0 0.0 0.0 0.1 0.5 0.0 8 N dz2 0.0 0.0 0.8 0.3 0.0 0.0 8 N dxz 0.0 0.4 4.4 0.2 6.0 0.0 8 N dyz 0.0 0.6 9.9 8.0 3.3 0.0 8 N dx2y2 0.0 0.1 2.4 0.2 0.1 0.0 8 N dxy 0.0 0.0 0.0 0.0 3.6 0.0 9 C s 0.0 0.0 0.5 4.9 15.5 0.0 9 C pz 0.0 0.0 0.0 0.1 0.1 0.0 9 C px 0.0 0.0 0.1 0.1 0.2 0.0 9 C py 0.0 0.0 0.0 0.0 0.2 0.0 9 C dz2 0.0 0.1 0.9 0.1 0.2 0.0 9 C dxz 0.0 0.0 0.0 0.0 4.1 0.0 9 C dyz 0.0 0.1 0.6 0.4 0.0 0.0 9 C dx2y2 0.0 0.1 1.0 0.1 0.6 0.0 9 C dxy 0.0 0.1 1.0 0.5 1.6 0.0 10 C s 0.0 0.6 11.7 2.3 3.7 0.0 10 C pz 0.0 0.0 0.4 0.1 0.0 0.0 10 C px 0.0 0.0 0.2 0.0 0.1 0.0 10 C py 0.0 0.0 0.0 0.0 0.1 0.0 10 C dz2 0.0 0.0 0.5 0.1 0.2 0.0 10 C dxz 0.1 0.4 5.3 0.2 0.8 0.0 10 C dyz 0.0 0.1 0.7 0.2 0.0 0.0 10 C dx2y2 0.0 0.1 1.1 0.1 0.1 0.0 10 C dxy 0.1 0.1 0.4 0.0 0.4 0.0 11 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 14 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 15 O dxy 0.0 0.2 0.0 0.0 0.0 0.0 16 O dyz 0.0 0.0 0.0 0.0 0.0 0.1 17 O s 0.0 0.4 0.0 0.0 0.0 0.0 17 O px 0.0 0.4 0.0 0.0 0.0 0.0 17 O dz2 0.0 2.2 0.2 0.0 0.0 0.0 17 O dxz 0.0 0.4 0.0 0.0 0.0 0.0 17 O dx2y2 0.0 2.6 0.2 0.0 0.0 0.0 17 O dxy 0.0 1.1 0.1 0.0 0.0 0.0 18 O s 0.0 0.0 0.0 0.0 0.0 0.5 18 O pz 0.0 0.0 0.0 0.0 0.0 0.4 18 O dz2 0.0 0.0 0.0 0.0 0.0 4.4 18 O dxz 0.0 0.0 0.0 0.0 0.0 1.1 18 O dyz 0.0 0.0 0.0 0.0 0.0 0.5 18 O dx2y2 0.0 0.0 0.0 0.0 0.0 0.2 18 O dxy 0.0 0.0 0.0 0.0 0.0 0.3 19 C s 0.0 19.7 1.5 0.1 0.0 0.0 19 C px 0.0 1.3 0.1 0.0 0.0 0.0 19 C dz2 0.0 2.4 0.2 0.0 0.0 0.0 19 C dxz 0.0 0.8 0.1 0.0 0.0 0.0 19 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 19 C dx2y2 0.0 4.4 0.3 0.0 0.0 0.0 19 C dxy 0.0 1.8 0.1 0.0 0.0 0.0 20 C s 0.0 0.0 0.0 0.0 0.0 21.3 20 C pz 0.0 0.0 0.0 0.0 0.0 1.4 20 C px 0.0 0.0 0.0 0.0 0.0 0.1 20 C dz2 0.0 0.0 0.0 0.0 0.0 7.7 20 C dxz 0.0 0.0 0.0 0.0 0.0 2.7 20 C dyz 0.0 0.0 0.0 0.0 0.0 0.8 21 H s 0.1 0.0 0.1 0.3 0.0 0.0 21 H pz 0.3 0.0 0.0 0.0 0.0 0.0 21 H px 0.8 0.0 0.2 1.1 0.3 0.0 21 H py 0.3 0.0 0.3 0.9 0.1 0.0 22 H pz 0.0 0.0 0.1 0.4 0.0 0.0 22 H px 0.5 0.0 0.0 0.1 0.0 0.0 22 H py 0.1 0.0 0.1 0.2 0.1 0.0 23 H s 0.0 0.0 0.1 0.5 0.1 0.0 23 H pz 0.0 0.0 0.1 0.4 0.1 0.0 23 H px 0.0 0.0 0.1 0.3 0.0 0.0 23 H py 0.1 0.2 0.6 3.0 0.4 0.0 24 H pz 0.2 0.1 0.1 0.5 0.1 0.0 24 H px 0.2 0.0 0.0 0.1 0.0 0.0 24 H py 0.1 0.0 0.1 0.5 0.0 0.0 25 H s 0.0 0.0 0.1 0.5 0.1 0.0 25 H pz 0.1 0.0 0.1 0.2 0.0 0.0 25 H px 0.0 0.2 0.6 3.0 0.4 0.0 25 H py 0.1 0.0 0.0 0.2 0.0 0.0 26 H s 0.0 0.0 0.0 0.1 0.0 0.0 26 H pz 0.0 0.0 0.4 0.9 0.2 0.0 26 H px 6.4 0.0 0.0 0.0 0.0 0.0 26 H py 0.5 0.0 0.1 0.1 0.0 0.0 27 H pz 2.4 0.0 0.3 0.6 0.1 0.0 27 H px 4.3 0.0 0.0 0.0 0.0 0.0 27 H py 0.1 0.0 0.0 0.0 0.0 0.0 28 H pz 3.5 0.0 0.1 0.1 0.1 0.0 28 H px 0.3 0.0 0.4 0.8 0.3 0.0 28 H py 4.2 0.0 0.0 0.1 0.0 0.0 29 H s 0.0 0.0 0.1 0.6 1.2 0.0 29 H pz 0.0 0.0 0.1 3.4 6.9 0.0 29 H px 0.0 0.0 0.0 0.1 0.2 0.0 29 H py 0.0 0.0 0.8 0.8 3.2 0.0 30 H s 0.0 0.0 0.0 0.3 2.0 0.0 30 H pz 0.0 0.0 0.0 0.3 0.1 0.0 30 H px 0.0 0.0 0.0 1.8 12.0 0.0 30 H py 0.0 0.0 0.3 0.1 1.2 0.0 31 H s 0.0 0.0 0.0 0.4 1.4 0.0 31 H pz 0.0 0.0 0.1 0.0 0.3 0.0 31 H px 0.0 0.0 0.2 0.7 1.4 0.0 31 H py 0.0 0.0 0.8 2.2 7.4 0.0 32 H s 0.0 0.1 1.0 0.1 0.5 0.0 32 H pz 0.0 0.0 0.6 0.1 0.2 0.0 32 H px 0.0 0.3 6.2 0.7 3.5 0.0 32 H py 0.0 0.1 0.7 0.1 0.0 0.0 33 H s 0.0 0.0 0.6 0.2 0.4 0.0 33 H pz 0.0 0.0 0.3 0.0 0.2 0.0 33 H px 0.0 0.1 2.0 0.2 0.3 0.0 33 H py 0.0 0.2 3.6 1.3 1.9 0.0 34 H s 0.0 0.1 1.8 0.4 0.3 0.0 34 H pz 0.0 0.6 10.1 2.2 1.8 0.0 34 H px 0.0 0.1 1.3 0.1 0.2 0.0 34 H py 0.0 0.0 0.1 0.0 0.3 0.0 35 H s 0.0 2.6 0.2 0.0 0.0 0.0 35 H pz 0.0 10.8 0.8 0.0 0.0 0.0 35 H px 0.0 4.3 0.3 0.0 0.0 0.0 35 H py 0.0 1.3 0.1 0.0 0.0 0.0 36 H s 0.0 2.5 0.2 0.0 0.0 0.0 36 H pz 0.0 2.5 0.2 0.0 0.0 0.0 36 H px 0.0 4.7 0.3 0.0 0.0 0.0 36 H py 0.0 7.8 0.6 0.0 0.0 0.0 37 H s 0.0 2.1 0.2 0.0 0.0 0.0 37 H pz 0.0 5.5 0.4 0.0 0.0 0.0 37 H px 0.0 0.3 0.0 0.0 0.0 0.0 37 H py 0.0 9.4 0.7 0.0 0.0 0.0 38 H s 0.0 0.0 0.0 0.0 0.0 2.6 38 H pz 0.0 0.0 0.0 0.0 0.0 6.4 38 H py 0.0 0.0 0.0 0.0 0.0 10.3 39 H s 0.0 0.0 0.0 0.0 0.0 2.7 39 H pz 0.0 0.0 0.0 0.0 0.0 3.9 39 H px 0.0 0.0 0.0 0.0 0.0 4.1 39 H py 0.0 0.0 0.0 0.0 0.0 9.0 40 H s 0.0 0.0 0.0 0.0 0.0 2.7 40 H pz 0.0 0.0 0.0 0.0 0.0 0.2 40 H px 0.0 0.0 0.0 0.0 0.0 14.9 40 H py 0.0 0.0 0.0 0.0 0.0 1.1 342 343 344 345 346 347 2.57384 2.58579 2.62430 2.62599 2.65490 2.65551 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.5 0.3 0.1 0.1 0.0 1.5 0 C px 0.2 0.3 0.0 0.0 0.0 0.8 0 C py 0.0 0.0 0.0 0.0 0.0 0.4 0 C dz2 2.3 1.1 0.1 0.1 0.0 2.0 0 C dxz 0.4 0.1 0.0 0.0 0.0 0.0 0 C dyz 0.3 0.1 0.0 0.0 0.0 0.0 0 C dx2y2 0.1 0.1 0.0 0.0 0.0 1.5 0 C dxy 2.9 0.8 0.0 0.0 0.0 0.1 1 C s 0.7 0.1 0.0 0.0 0.0 0.5 1 C px 0.2 0.2 0.1 0.0 0.0 0.0 1 C py 0.0 0.1 0.0 0.0 0.0 1.4 1 C dz2 2.2 0.2 0.0 0.0 0.0 0.5 1 C dx2y2 0.3 0.3 0.0 0.0 0.0 3.7 1 C dxy 1.2 3.5 0.1 0.1 0.0 0.2 2 N s 0.4 0.3 0.0 0.0 0.0 0.0 2 N px 0.3 0.1 0.0 0.0 0.0 0.0 2 N dz2 3.8 1.6 0.0 0.0 0.0 0.7 2 N dxz 1.2 0.1 0.0 0.0 0.0 0.1 2 N dyz 1.1 0.5 0.0 0.0 0.0 0.0 2 N dx2y2 0.2 0.6 0.1 0.1 0.0 0.7 2 N dxy 0.0 1.1 0.2 0.0 0.0 3.3 3 C s 9.7 2.6 0.0 0.0 0.0 0.0 3 C pz 0.8 0.4 0.0 0.0 0.0 0.1 3 C px 0.0 0.0 0.0 0.0 0.0 0.1 3 C dz2 3.8 1.6 0.0 0.0 0.0 1.1 3 C dxz 1.5 0.5 0.0 0.1 0.0 0.5 3 C dyz 1.5 0.7 0.0 0.0 0.0 0.5 3 C dx2y2 0.3 0.4 0.0 0.0 0.0 0.5 3 C dxy 0.0 0.0 0.0 0.0 0.0 0.2 4 C s 0.0 0.1 0.0 0.0 0.0 4.2 4 C px 0.0 0.0 0.0 0.0 0.0 1.8 4 C py 0.0 0.0 0.0 0.0 0.0 0.9 4 C dz2 0.0 0.0 0.0 0.0 0.0 5.2 4 C dxz 0.4 0.2 0.1 0.0 0.0 0.0 4 C dyz 1.5 0.7 0.0 0.0 0.0 0.3 4 C dx2y2 0.7 0.4 0.0 0.0 0.0 2.7 4 C dxy 0.0 0.0 0.0 0.1 0.1 14.4 5 S s 0.1 0.4 0.0 0.0 0.0 0.0 5 S pz 0.1 0.1 0.0 0.0 0.0 0.0 5 S px 0.1 0.4 0.0 0.0 0.0 0.0 5 S py 0.0 0.1 0.0 0.0 0.0 0.0 5 S dxz 0.1 0.2 0.1 0.0 0.0 0.0 5 S dyz 0.1 0.2 0.0 0.0 0.0 0.0 5 S dxy 0.3 0.6 0.0 0.0 0.0 0.0 6 O dz2 0.3 0.3 1.5 0.0 0.0 3.3 6 O dxz 0.0 0.1 0.6 0.0 0.0 0.2 6 O dyz 0.1 0.4 4.0 0.3 0.0 1.2 6 O dx2y2 0.1 0.1 0.6 0.1 0.0 0.8 6 O dxy 0.0 0.7 0.7 0.1 0.0 2.5 7 O dz2 0.0 0.2 0.2 0.0 0.0 0.2 7 O dxz 0.0 0.1 1.4 0.1 0.0 0.5 7 O dyz 0.0 0.1 1.9 0.1 0.0 0.0 7 O dx2y2 0.0 1.0 0.8 0.0 0.0 0.9 7 O dxy 0.1 0.3 1.8 0.2 0.0 0.0 8 N s 0.2 0.5 0.1 0.0 0.0 0.0 8 N px 0.2 0.7 0.0 0.0 0.0 0.2 8 N dz2 0.1 0.0 29.0 1.9 0.0 0.0 8 N dxz 4.4 12.1 0.5 0.0 0.0 0.1 8 N dyz 0.0 0.2 0.5 0.0 0.0 0.1 8 N dx2y2 0.2 0.2 0.1 0.0 0.0 1.9 8 N dxy 6.4 14.6 1.1 0.1 0.0 0.0 9 C s 0.2 0.2 0.3 0.0 0.0 0.0 9 C pz 0.1 0.0 0.9 0.1 0.0 0.0 9 C px 0.2 0.8 0.6 0.0 0.0 0.1 9 C py 0.1 0.3 0.0 0.0 0.0 0.1 9 C dz2 0.6 0.7 3.3 0.2 0.0 0.1 9 C dxz 0.0 0.5 0.1 0.0 0.0 0.7 9 C dyz 1.7 1.4 7.5 0.5 0.0 0.2 9 C dx2y2 0.1 0.1 6.1 0.4 0.0 0.0 9 C dxy 0.9 1.9 2.6 0.2 0.0 0.3 10 C s 0.9 1.8 0.0 0.0 0.0 0.0 10 C pz 0.1 0.3 0.1 0.0 0.0 0.0 10 C px 0.0 0.0 0.2 0.0 0.0 0.0 10 C py 0.3 0.6 0.0 0.0 0.0 0.1 10 C dz2 0.1 0.1 0.1 0.0 0.0 0.0 10 C dxz 0.4 0.7 1.9 0.2 0.0 0.3 10 C dyz 0.4 3.0 4.4 0.2 0.0 1.1 10 C dx2y2 0.0 0.0 0.7 0.1 0.0 0.1 10 C dxy 3.0 8.2 4.1 0.3 0.0 0.2 11 C pz 0.0 0.0 0.0 0.1 0.0 0.0 11 C dyz 0.0 0.0 0.0 0.3 0.0 0.0 13 C dyz 0.0 0.0 0.0 0.0 0.1 0.0 14 C dyz 0.0 0.0 0.0 0.5 0.0 0.0 15 O dz2 0.1 0.0 0.0 0.7 0.2 0.1 15 O dxz 0.0 0.0 0.0 0.5 0.0 0.0 15 O dyz 0.2 0.1 5.1 75.0 0.2 0.7 15 O dx2y2 0.1 0.0 0.0 0.5 0.0 0.0 15 O dxy 0.0 0.0 0.1 1.6 0.1 0.1 16 O dz2 0.0 0.0 0.0 0.2 0.0 0.1 16 O dxz 0.0 0.0 0.0 0.0 19.0 0.1 16 O dyz 0.0 0.0 0.0 0.0 72.4 0.5 17 O dz2 0.1 0.0 0.0 0.1 0.0 0.0 17 O dxz 0.0 0.0 0.1 0.9 0.0 0.0 17 O dyz 0.0 0.0 0.6 8.4 0.4 0.0 17 O dx2y2 0.0 0.0 0.1 0.6 0.1 0.0 17 O dxy 0.0 0.0 0.0 0.5 0.1 0.0 18 O dz2 0.0 0.0 0.0 0.0 0.8 0.0 18 O dxz 0.0 0.0 0.0 0.0 1.8 0.1 18 O dx2y2 0.0 0.0 0.0 0.0 0.3 0.0 19 C py 0.0 0.0 0.0 0.2 0.0 0.0 19 C dyz 0.0 0.0 0.0 0.4 0.1 0.0 20 C px 0.0 0.0 0.0 0.0 0.3 0.0 20 C dxz 0.0 0.0 0.0 0.0 0.3 0.0 20 C dx2y2 0.0 0.0 0.0 0.0 0.8 0.0 20 C dxy 0.0 0.0 0.0 0.0 0.2 0.0 21 H s 0.1 0.0 0.0 0.0 0.0 1.6 21 H px 0.0 0.3 0.0 0.0 0.0 0.0 21 H py 0.4 0.1 0.0 0.0 0.0 4.7 22 H s 0.2 0.1 0.0 0.0 0.0 0.0 22 H pz 1.0 0.5 0.0 0.0 0.0 0.2 22 H py 0.1 0.1 0.0 0.0 0.0 0.1 23 H s 1.6 0.4 0.0 0.0 0.0 0.0 23 H pz 1.2 0.4 0.0 0.0 0.0 0.2 23 H px 1.1 0.4 0.0 0.0 0.0 0.0 23 H py 6.4 1.6 0.0 0.0 0.0 0.0 24 H s 1.4 0.6 0.0 0.0 0.0 0.1 24 H pz 6.9 2.9 0.1 0.0 0.0 0.6 24 H py 2.8 1.0 0.0 0.0 0.0 0.1 25 H s 1.0 0.2 0.0 0.0 0.0 0.1 25 H pz 0.2 0.1 0.0 0.0 0.0 0.1 25 H px 5.9 1.2 0.0 0.1 0.0 0.4 26 H s 0.0 0.0 0.0 0.0 0.0 1.0 26 H pz 0.1 0.2 0.0 0.0 0.0 3.4 26 H px 0.0 0.0 0.0 0.0 0.0 1.1 26 H py 0.3 0.1 0.0 0.0 0.0 0.6 27 H s 0.0 0.0 0.0 0.0 0.0 1.7 27 H pz 0.0 0.0 0.0 0.0 0.0 1.0 27 H py 0.3 0.0 0.0 0.1 0.0 6.1 28 H s 0.0 0.0 0.0 0.0 0.0 1.3 28 H pz 0.0 0.0 0.0 0.0 0.0 1.1 28 H px 0.1 0.2 0.0 0.0 0.0 3.4 28 H py 0.2 0.0 0.0 0.0 0.0 1.1 29 H s 0.1 0.1 0.6 0.0 0.0 0.0 29 H pz 0.9 0.7 4.3 0.3 0.0 0.0 29 H px 0.0 0.0 0.3 0.0 0.0 0.1 29 H py 0.2 0.3 0.7 0.0 0.0 0.0 30 H s 0.1 0.6 0.3 0.0 0.0 0.0 30 H pz 0.3 0.4 0.0 0.0 0.0 0.0 30 H px 0.3 1.7 0.6 0.0 0.0 0.1 30 H py 0.2 0.1 1.4 0.1 0.0 0.0 31 H s 0.0 0.3 0.2 0.0 0.0 0.1 31 H pz 0.2 0.1 0.4 0.0 0.0 0.1 31 H px 0.1 0.0 1.3 0.1 0.0 0.0 31 H py 0.1 0.7 0.1 0.0 0.0 0.3 32 H s 0.1 0.3 0.1 0.0 0.0 0.0 32 H pz 0.0 0.1 0.4 0.0 0.0 0.0 32 H px 0.5 1.9 0.3 0.0 0.0 0.1 32 H py 0.2 0.7 0.5 0.0 0.0 0.0 33 H s 0.4 0.8 0.0 0.0 0.0 0.1 33 H pz 0.1 0.6 0.2 0.0 0.0 0.1 33 H px 0.0 0.1 0.7 0.0 0.0 0.0 33 H py 2.3 4.3 0.0 0.0 0.0 0.3 34 H px 0.1 0.4 1.0 0.1 0.0 0.0 34 H py 0.3 1.0 0.5 0.0 0.0 0.1 36 H s 0.0 0.0 0.0 0.1 0.0 0.0 36 H px 0.0 0.0 0.0 0.1 0.0 0.0 36 H py 0.0 0.0 0.0 0.2 0.0 0.0 37 H s 0.0 0.0 0.0 0.1 0.0 0.0 37 H pz 0.0 0.0 0.0 0.2 0.0 0.0 37 H py 0.0 0.0 0.0 0.2 0.0 0.0 38 H pz 0.0 0.0 0.0 0.0 0.2 0.0 39 H pz 0.0 0.0 0.0 0.0 0.1 0.0 39 H px 0.0 0.0 0.0 0.0 0.1 0.0 40 H s 0.0 0.0 0.0 0.0 0.2 0.0 40 H pz 0.0 0.0 0.0 0.0 0.1 0.0 40 H px 0.0 0.0 0.0 0.0 0.4 0.0 348 349 350 351 352 353 2.67081 2.67621 2.68315 2.70022 2.70222 2.70713 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.5 0.2 0.1 0.0 0 C dz2 0.0 0.0 1.0 0.3 0.2 0.0 0 C dyz 0.0 0.0 0.0 0.1 0.1 0.1 0 C dx2y2 0.0 0.0 1.0 0.2 0.2 0.1 0 C dxy 0.1 0.0 0.0 0.7 0.6 0.3 1 C s 0.1 0.0 0.3 0.9 1.1 0.3 1 C py 0.1 0.0 0.0 0.8 0.7 0.4 1 C dz2 0.1 0.0 0.6 1.7 1.6 0.4 1 C dx2y2 0.2 0.0 0.0 1.9 1.9 1.0 1 C dxy 0.0 0.0 1.0 0.4 0.5 0.2 2 N s 0.0 0.0 0.1 0.0 0.1 0.0 2 N py 0.0 0.0 0.1 0.2 0.1 0.1 2 N dz2 0.1 0.0 0.3 2.0 1.5 0.5 2 N dxz 0.0 0.0 0.3 0.7 0.1 0.1 2 N dyz 0.0 0.0 0.5 0.8 0.4 0.2 2 N dx2y2 0.1 0.0 0.6 2.4 2.0 0.4 2 N dxy 0.0 0.0 0.6 2.8 1.0 0.9 3 C pz 0.0 0.0 0.0 0.1 0.1 0.1 3 C px 0.0 0.0 0.0 0.1 0.2 0.1 3 C py 0.0 0.0 0.1 0.4 0.1 0.0 3 C dz2 0.0 0.0 0.3 0.7 0.5 0.2 3 C dxz 0.1 0.0 0.0 0.5 1.3 0.4 3 C dyz 0.0 0.0 0.1 0.4 0.6 0.4 3 C dx2y2 0.1 0.0 0.2 0.9 0.6 0.3 3 C dxy 0.0 0.0 0.7 1.9 0.1 0.0 4 C s 0.0 0.0 0.4 0.0 0.0 0.0 4 C py 0.0 0.0 0.4 0.2 0.0 0.0 4 C dz2 0.0 0.0 0.7 0.0 0.0 0.0 4 C dyz 0.0 0.0 0.5 0.4 0.2 0.1 4 C dx2y2 0.1 0.0 0.2 0.1 0.2 0.2 4 C dxy 0.1 0.0 1.8 0.0 0.0 0.0 5 S py 0.0 0.0 0.1 0.0 0.0 0.0 5 S dxz 0.0 0.0 0.1 0.0 0.1 0.2 5 S dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 6 O dz2 0.1 0.0 0.2 3.5 8.3 0.5 6 O dxz 0.0 0.0 0.9 34.5 4.8 16.5 6 O dyz 0.0 0.0 1.7 0.1 2.5 1.9 6 O dx2y2 0.0 0.0 0.8 0.1 9.9 4.7 6 O dxy 0.1 0.0 1.2 20.1 0.0 1.7 7 O dz2 0.0 0.0 1.7 0.2 1.2 3.4 7 O dxz 0.0 0.1 2.4 1.3 9.9 1.0 7 O dyz 0.0 0.0 1.4 0.1 2.5 12.4 7 O dx2y2 0.0 0.4 0.0 0.7 27.4 28.2 7 O dxy 0.0 0.0 0.0 0.3 3.0 15.8 8 N s 0.0 0.0 0.4 0.0 0.0 0.0 8 N px 0.0 0.0 1.1 0.0 0.0 0.0 8 N py 0.0 0.0 0.1 0.0 0.0 0.0 8 N dz2 0.0 0.0 0.1 0.1 0.0 0.2 8 N dxz 0.0 0.0 1.6 0.2 0.1 0.0 8 N dyz 0.0 0.0 1.1 0.0 0.1 0.1 8 N dx2y2 0.2 0.0 21.8 1.2 0.1 0.0 8 N dxy 0.0 0.0 0.0 0.2 0.3 0.0 9 C px 0.0 0.0 0.4 0.1 0.0 0.0 9 C py 0.0 0.0 1.1 0.1 0.0 0.0 9 C dz2 0.0 0.0 1.4 0.1 0.1 0.0 9 C dxz 0.0 0.0 3.7 0.2 0.0 0.0 9 C dyz 0.0 0.0 2.0 0.2 0.0 0.1 9 C dx2y2 0.0 0.0 0.9 0.0 0.0 0.2 9 C dxy 0.0 0.0 2.7 0.3 0.0 0.1 10 C s 0.0 0.0 0.4 0.0 0.0 0.0 10 C pz 0.0 0.0 0.1 0.0 0.0 0.0 10 C px 0.0 0.0 0.1 0.1 0.0 0.0 10 C py 0.0 0.0 1.0 0.0 0.0 0.0 10 C dz2 0.0 0.0 0.4 0.1 0.0 0.0 10 C dxz 0.0 0.0 1.9 0.1 0.0 0.0 10 C dyz 0.1 0.0 9.0 0.4 0.1 0.0 10 C dx2y2 0.0 0.0 1.5 0.5 0.0 0.0 10 C dxy 0.0 0.0 3.5 0.0 0.1 0.0 11 C py 0.1 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 dyz 0.1 0.2 0.0 0.0 0.0 0.0 11 C dx2y2 0.1 0.0 0.0 0.0 0.1 0.0 11 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 12 C s 0.1 0.1 0.0 0.0 0.0 0.0 12 C py 0.2 0.3 0.0 0.0 0.0 0.0 12 C dz2 0.3 0.2 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 0.6 0.6 0.0 0.0 0.1 0.0 12 C dxy 0.2 0.0 0.0 0.0 0.0 0.0 13 C s 0.0 0.2 0.0 0.0 0.0 0.0 13 C dz2 0.3 0.0 0.0 0.0 0.0 0.0 13 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 14 C px 0.1 0.2 0.0 0.0 0.0 0.0 14 C dyz 1.3 1.1 0.0 0.0 0.0 0.0 14 C dx2y2 0.2 0.2 0.0 0.0 0.0 0.0 15 O dz2 2.0 7.5 0.0 0.1 0.2 0.1 15 O dxz 1.6 1.5 0.0 0.0 0.1 0.0 15 O dyz 1.9 3.8 0.0 0.0 0.0 0.0 15 O dx2y2 0.1 1.1 0.0 0.0 0.0 0.1 15 O dxy 3.3 3.2 0.1 0.1 0.0 0.0 16 O dz2 36.3 33.0 0.1 0.0 0.1 0.0 16 O dyz 0.2 0.7 0.0 0.0 0.0 0.0 16 O dx2y2 4.9 2.5 0.0 0.0 0.0 0.0 16 O dxy 9.1 7.8 0.0 0.0 0.1 0.0 17 O s 0.1 0.1 0.0 0.0 0.0 0.0 17 O pz 0.1 0.2 0.0 0.0 0.0 0.0 17 O py 0.1 0.1 0.0 0.0 0.0 0.0 17 O dz2 2.1 3.0 0.1 0.3 0.3 0.2 17 O dxz 0.0 0.0 0.0 0.0 0.3 0.1 17 O dyz 8.5 8.6 0.2 0.0 0.0 0.1 17 O dx2y2 3.3 3.3 0.1 0.1 0.0 0.0 17 O dxy 3.4 3.4 0.1 0.1 0.0 0.0 18 O dxz 0.2 0.0 0.0 0.0 0.1 0.0 18 O dx2y2 2.1 0.3 0.0 0.0 0.5 0.0 18 O dxy 0.2 0.1 0.0 0.0 0.1 0.0 19 C pz 0.1 0.2 0.0 0.0 0.1 0.1 19 C py 1.4 1.6 0.0 0.0 0.0 0.0 19 C dz2 1.4 2.1 0.0 0.1 0.2 0.1 19 C dyz 2.3 2.4 0.0 0.0 0.1 0.0 19 C dx2y2 0.4 0.5 0.0 0.1 0.1 0.0 19 C dxy 0.1 0.2 0.0 0.0 0.0 0.0 20 C dx2y2 0.2 0.0 0.0 0.0 0.1 0.0 21 H s 0.1 0.0 0.0 1.3 1.3 0.6 21 H px 0.0 0.0 0.2 0.0 0.0 0.0 21 H py 0.4 0.0 0.2 4.1 4.1 1.7 22 H pz 0.0 0.0 0.2 0.4 0.1 0.1 22 H px 0.0 0.0 0.1 0.4 0.2 0.1 22 H py 0.0 0.0 0.0 0.0 0.2 0.1 23 H pz 0.0 0.0 0.0 0.0 0.2 0.1 23 H py 0.0 0.0 0.1 0.4 0.0 0.0 24 H s 0.0 0.0 0.1 0.3 0.2 0.1 24 H pz 0.1 0.0 0.4 1.4 0.7 0.4 25 H s 0.0 0.0 0.0 0.1 0.1 0.1 25 H pz 0.0 0.0 0.0 0.1 0.1 0.0 25 H px 0.1 0.0 0.0 0.3 0.5 0.2 25 H py 0.0 0.0 0.0 0.2 0.0 0.0 26 H pz 0.0 0.0 0.3 0.0 0.0 0.0 27 H s 0.0 0.0 0.4 0.1 0.0 0.0 27 H pz 0.0 0.0 0.1 0.0 0.0 0.0 27 H py 0.0 0.0 1.2 0.1 0.0 0.0 28 H s 0.0 0.0 0.0 0.1 0.0 0.0 28 H px 0.0 0.0 0.1 0.3 0.1 0.1 29 H pz 0.0 0.0 0.0 0.0 0.0 0.1 29 H px 0.0 0.0 0.4 0.0 0.0 0.0 30 H pz 0.0 0.0 0.3 0.0 0.0 0.0 31 H s 0.0 0.0 1.1 0.2 0.0 0.0 31 H pz 0.0 0.0 0.8 0.1 0.0 0.0 31 H py 0.0 0.0 3.6 0.5 0.0 0.0 32 H pz 0.0 0.0 0.8 0.1 0.0 0.0 32 H px 0.0 0.0 0.2 0.1 0.2 0.0 32 H py 0.0 0.0 0.1 0.1 0.0 0.0 33 H s 0.0 0.0 0.8 0.0 0.0 0.0 33 H pz 0.0 0.0 0.7 0.0 0.0 0.0 33 H px 0.0 0.0 0.2 0.0 0.0 0.0 33 H py 0.0 0.0 4.1 0.0 0.0 0.0 34 H s 0.0 0.0 0.1 0.0 0.0 0.0 34 H pz 0.0 0.0 0.8 0.0 0.0 0.0 34 H px 0.0 0.0 0.2 0.0 0.0 0.0 34 H py 0.0 0.0 0.4 0.0 0.0 0.0 35 H s 0.1 0.2 0.0 0.0 0.1 0.0 35 H pz 0.1 0.3 0.0 0.1 0.1 0.1 35 H px 0.2 0.3 0.0 0.0 0.1 0.0 35 H py 0.1 0.1 0.0 0.0 0.0 0.0 36 H s 1.0 1.2 0.0 0.0 0.0 0.0 36 H pz 0.5 0.6 0.0 0.0 0.0 0.0 36 H px 1.3 1.5 0.0 0.1 0.0 0.0 36 H py 1.0 1.2 0.0 0.0 0.0 0.0 37 H s 0.4 0.4 0.0 0.0 0.0 0.0 37 H pz 0.3 0.3 0.0 0.0 0.0 0.0 37 H py 0.9 0.9 0.0 0.0 0.0 0.0 38 H py 0.1 0.0 0.0 0.0 0.1 0.0 40 H px 0.1 0.0 0.0 0.0 0.1 0.0 354 355 356 357 358 359 2.70879 2.71074 2.71869 2.72119 2.72845 2.73044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.2 0.1 0.0 0.0 0 C pz 0.0 0.0 0.1 0.0 0.0 0.0 0 C dz2 0.0 0.0 0.3 0.1 0.0 0.0 0 C dyz 0.0 0.4 3.1 1.7 0.4 0.0 0 C dx2y2 0.0 0.3 0.1 0.4 0.0 0.0 0 C dxy 0.2 0.4 0.0 0.2 0.1 0.1 1 C s 0.2 0.3 0.1 0.0 0.1 0.0 1 C py 0.2 0.2 0.2 0.1 0.0 0.0 1 C dz2 0.2 0.4 0.0 0.0 0.1 0.1 1 C dxz 0.0 0.0 0.2 0.0 0.0 0.0 1 C dx2y2 0.5 0.5 0.5 0.3 0.1 0.0 1 C dxy 0.0 0.1 0.2 0.3 0.0 0.0 2 N pz 0.0 0.1 0.4 0.3 0.1 0.0 2 N dz2 0.3 0.3 0.0 0.0 0.1 0.0 2 N dxz 0.1 1.2 6.2 2.8 0.9 0.0 2 N dyz 0.2 2.1 12.3 6.1 2.1 0.1 2 N dxy 0.8 1.5 0.0 0.0 0.3 0.2 3 C s 0.0 0.0 0.1 0.1 0.0 0.0 3 C px 0.0 0.0 0.6 0.3 0.0 0.0 3 C py 0.1 0.3 0.4 0.3 0.1 0.0 3 C dz2 0.1 0.2 0.0 0.0 0.1 0.0 3 C dxz 0.0 0.1 2.7 0.9 0.1 0.0 3 C dyz 0.1 0.2 0.1 0.0 0.0 0.0 3 C dx2y2 0.1 0.3 0.0 0.0 0.1 0.1 3 C dxy 0.3 1.7 4.5 2.6 0.8 0.0 4 C s 0.0 0.1 0.1 0.2 0.0 0.0 4 C px 0.0 0.1 0.0 0.2 0.0 0.0 4 C py 0.0 0.1 0.3 0.0 0.0 0.0 4 C dz2 0.0 0.0 0.7 0.0 0.0 0.0 4 C dyz 0.0 0.1 0.3 0.0 0.1 0.1 4 C dx2y2 0.1 0.1 0.2 0.1 0.0 0.0 4 C dxy 0.1 0.1 0.0 1.9 0.1 0.0 5 S s 0.0 0.0 0.2 0.1 0.0 0.0 5 S pz 0.0 0.0 0.0 0.4 0.0 0.0 5 S py 0.0 0.0 0.0 0.1 0.0 0.0 5 S dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 6 O s 0.0 0.0 0.0 0.1 0.0 0.0 6 O dz2 0.0 6.3 6.6 32.6 0.3 0.5 6 O dxz 4.4 7.7 3.6 3.1 0.0 0.0 6 O dyz 0.3 1.7 0.3 0.1 0.2 0.5 6 O dx2y2 0.4 3.8 0.8 0.5 0.2 1.2 6 O dxy 5.5 5.2 0.2 6.6 1.6 2.0 7 O dz2 0.0 0.0 1.5 5.5 0.3 0.3 7 O dxz 0.3 3.0 1.2 0.2 0.1 0.1 7 O dyz 1.1 0.0 4.5 6.7 0.0 0.0 7 O dx2y2 0.3 5.9 16.5 3.3 0.2 2.0 7 O dxy 12.7 15.4 10.4 5.0 3.4 5.3 8 N dz2 0.0 0.0 0.0 0.5 0.0 0.0 8 N dxz 0.1 0.1 0.4 0.0 0.0 0.0 8 N dyz 0.1 0.2 0.0 0.2 0.0 0.0 8 N dx2y2 0.5 1.2 0.2 0.1 0.1 0.0 8 N dxy 0.0 0.2 0.0 0.3 0.0 0.0 9 C dxz 0.2 0.5 0.2 0.0 0.0 0.0 9 C dyz 0.0 0.0 0.1 0.1 0.0 0.0 9 C dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 9 C dxy 0.0 0.0 0.2 0.1 0.0 0.0 10 C px 0.1 0.2 0.0 0.0 0.0 0.0 10 C dxz 0.6 1.0 0.0 0.0 0.0 0.0 10 C dyz 0.2 0.3 0.1 0.0 0.0 0.0 10 C dxy 0.0 0.1 0.0 0.2 0.0 0.0 11 C py 0.2 0.1 0.0 0.0 0.1 0.1 11 C dz2 0.0 0.1 0.0 0.0 0.1 0.0 11 C dyz 0.0 0.0 0.1 0.0 0.5 0.1 11 C dx2y2 0.7 0.4 0.0 0.0 0.1 0.1 11 C dxy 0.2 0.0 0.0 0.0 0.1 0.1 12 C s 0.6 0.3 0.0 0.0 0.1 0.1 12 C dz2 0.5 0.2 0.0 0.0 0.0 0.1 12 C dyz 0.0 0.0 0.0 0.0 0.3 0.3 12 C dx2y2 1.5 0.8 0.0 0.0 0.0 0.4 12 C dxy 0.2 0.2 0.0 0.1 0.6 0.0 13 C s 0.1 0.0 0.0 0.0 0.0 0.1 13 C px 0.1 0.1 0.0 0.0 0.1 0.0 13 C py 0.3 0.1 0.0 0.0 0.0 0.0 13 C dz2 0.2 0.1 0.0 0.0 0.0 0.3 13 C dxz 0.0 0.0 0.0 0.0 0.1 0.2 13 C dyz 0.1 0.1 0.0 0.0 0.2 1.3 13 C dxy 0.5 0.4 0.0 0.1 0.5 0.1 14 C s 0.1 0.1 0.0 0.0 0.0 0.1 14 C pz 0.0 0.0 0.0 0.0 0.4 0.0 14 C px 0.1 0.1 0.0 0.0 0.0 0.0 14 C py 0.2 0.1 0.0 0.0 0.2 0.1 14 C dyz 0.2 0.1 0.3 0.1 2.3 0.0 14 C dx2y2 0.1 0.0 0.0 0.0 0.1 0.0 15 O dz2 9.5 3.8 0.0 0.3 0.5 3.6 15 O dxz 0.2 0.2 1.6 0.8 12.1 1.7 15 O dyz 0.0 0.0 0.5 0.3 4.2 0.5 15 O dx2y2 2.1 0.8 0.3 0.4 2.7 2.0 15 O dxy 0.5 0.0 0.6 0.3 2.7 0.3 16 O s 0.2 0.1 0.0 0.0 0.2 0.0 16 O dz2 0.7 0.3 0.0 0.2 0.4 0.7 16 O dxz 0.4 0.4 0.1 0.0 0.2 5.4 16 O dyz 0.1 0.1 0.0 0.0 0.4 0.8 16 O dx2y2 0.7 0.4 0.0 0.3 0.8 0.1 16 O dxy 0.4 0.3 0.0 0.1 0.8 0.1 17 O s 0.1 0.0 0.0 0.0 0.4 0.0 17 O pz 0.0 0.0 0.0 0.0 0.1 0.0 17 O py 0.2 0.0 0.0 0.0 0.1 0.0 17 O dz2 6.8 1.9 0.5 0.2 2.9 0.3 17 O dxz 3.7 1.2 0.2 0.3 5.8 0.6 17 O dyz 0.3 0.4 2.8 0.6 11.3 1.4 17 O dx2y2 0.7 0.1 0.2 0.0 0.4 0.1 17 O dxy 0.0 0.0 0.0 0.0 0.3 0.2 18 O s 0.0 0.0 0.0 0.0 0.0 0.2 18 O pz 0.0 0.0 0.0 0.0 0.0 0.2 18 O px 0.0 0.0 0.0 0.0 0.0 0.1 18 O dz2 0.4 0.3 0.1 0.0 0.3 3.6 18 O dxz 1.0 0.7 0.2 0.0 0.9 11.9 18 O dyz 0.0 0.0 0.0 0.0 0.1 0.1 18 O dx2y2 7.9 4.9 0.0 0.8 5.3 0.4 18 O dxy 2.2 1.5 0.0 0.5 1.5 3.1 19 C pz 1.8 0.5 0.1 0.1 1.8 0.3 19 C py 0.3 0.0 0.0 0.0 0.0 0.0 19 C dz2 3.2 0.8 0.0 0.1 2.7 0.4 19 C dxz 0.3 0.1 0.2 0.1 1.1 0.0 19 C dyz 0.0 0.0 0.0 0.1 0.4 0.3 19 C dx2y2 1.6 0.4 0.2 0.2 2.8 0.0 19 C dxy 0.5 0.1 0.0 0.0 0.0 0.4 20 C pz 0.1 0.0 0.0 0.0 0.1 0.3 20 C px 0.2 0.1 0.1 0.0 0.3 5.1 20 C py 0.6 0.4 0.0 0.1 0.7 0.0 20 C dxz 0.0 0.0 0.0 0.0 0.0 0.7 20 C dyz 0.6 0.4 0.0 0.1 0.7 0.2 20 C dx2y2 1.3 1.0 0.1 0.1 2.0 9.1 20 C dxy 0.0 0.0 0.1 0.1 0.0 6.1 21 H s 0.3 0.4 0.1 0.1 0.1 0.0 21 H px 0.0 0.0 0.1 0.2 0.0 0.0 21 H py 0.8 1.0 0.3 0.2 0.2 0.0 22 H s 0.0 0.1 0.2 0.0 0.0 0.0 22 H pz 0.1 0.3 0.1 0.0 0.0 0.0 22 H px 0.1 0.2 0.1 0.1 0.1 0.0 22 H py 0.0 0.1 1.5 0.6 0.1 0.0 23 H s 0.0 0.1 0.4 0.2 0.1 0.0 23 H pz 0.0 0.0 0.7 0.3 0.1 0.0 23 H py 0.1 0.3 1.0 0.6 0.2 0.0 24 H s 0.1 0.3 0.1 0.1 0.0 0.0 24 H pz 0.4 0.9 0.3 0.2 0.1 0.1 24 H px 0.0 0.1 0.4 0.1 0.0 0.0 25 H s 0.0 0.0 0.5 0.2 0.0 0.0 25 H px 0.0 0.0 1.5 0.6 0.0 0.1 26 H pz 0.0 0.0 0.1 0.0 0.0 0.0 26 H px 0.0 0.0 0.2 0.0 0.0 0.0 27 H s 0.0 0.0 0.2 0.1 0.0 0.0 27 H py 0.0 0.0 0.4 0.3 0.0 0.0 28 H s 0.0 0.1 0.1 0.2 0.1 0.0 28 H pz 0.0 0.1 0.2 0.3 0.1 0.0 28 H px 0.1 0.3 0.0 0.4 0.1 0.0 29 H pz 0.0 0.0 0.0 0.2 0.0 0.0 32 H s 0.1 0.1 0.0 0.0 0.0 0.0 32 H px 0.4 0.5 0.0 0.0 0.0 0.0 33 H py 0.1 0.3 0.0 0.1 0.0 0.0 35 H s 1.2 0.3 0.0 0.1 1.3 0.1 35 H pz 1.9 0.5 0.1 0.2 2.1 0.2 35 H px 1.1 0.3 0.0 0.1 0.8 0.2 35 H py 0.3 0.1 0.0 0.0 0.6 0.0 36 H s 0.7 0.2 0.0 0.0 0.3 0.0 36 H pz 0.4 0.1 0.0 0.0 0.2 0.1 36 H px 0.7 0.2 0.1 0.0 0.6 0.0 36 H py 0.6 0.2 0.0 0.0 0.2 0.0 37 H s 0.1 0.1 0.0 0.0 0.4 0.1 37 H pz 0.3 0.1 0.0 0.1 0.8 0.1 37 H py 0.2 0.1 0.0 0.0 0.5 0.2 38 H s 0.5 0.4 0.0 0.1 0.7 0.3 38 H pz 0.5 0.4 0.0 0.1 0.6 0.4 38 H py 1.0 0.7 0.0 0.2 1.1 0.2 39 H s 0.0 0.0 0.0 0.0 0.0 1.7 39 H pz 0.0 0.0 0.0 0.0 0.0 1.3 39 H px 0.0 0.0 0.0 0.0 0.0 1.3 39 H py 0.0 0.0 0.0 0.0 0.1 1.7 40 H s 0.3 0.2 0.0 0.0 0.4 3.7 40 H pz 0.0 0.0 0.0 0.0 0.0 0.3 40 H px 0.7 0.5 0.1 0.0 1.0 8.7 40 H py 0.1 0.0 0.0 0.0 0.1 0.7 360 361 362 363 364 365 2.73400 2.74328 2.74406 2.76012 2.78774 2.79243 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 px 0.1 0.0 0.0 0.0 0.0 0.0 0 C dz2 0.0 0.2 0.0 0.0 0.0 0.0 0 C dyz 2.3 0.0 0.0 0.0 0.0 0.0 0 C dx2y2 0.4 0.3 0.0 0.0 0.0 0.1 0 C dxy 0.9 0.0 0.0 0.0 0.0 0.2 1 C s 0.5 0.0 0.0 0.0 0.0 0.0 1 C py 0.1 0.1 0.0 0.0 0.0 0.0 1 C dz2 0.7 0.0 0.0 0.0 0.0 0.0 1 C dxz 0.4 0.0 0.0 0.0 0.0 0.0 1 C dx2y2 0.6 0.1 0.0 0.1 0.0 0.1 1 C dxy 0.3 0.2 0.0 0.0 0.0 0.0 2 N pz 0.3 0.0 0.0 0.0 0.0 0.0 2 N dz2 0.7 0.0 0.0 0.1 0.0 0.4 2 N dxz 2.4 0.0 0.0 0.0 0.0 0.0 2 N dyz 7.0 0.0 0.1 0.0 0.0 0.0 2 N dx2y2 0.4 0.0 0.0 0.0 0.0 0.3 2 N dxy 0.6 0.0 0.0 0.0 0.0 0.0 3 C pz 0.2 0.0 0.0 0.0 0.0 0.0 3 C px 0.7 0.0 0.0 0.0 0.0 0.1 3 C dxz 2.4 0.0 0.0 0.0 0.0 0.3 3 C dyz 1.0 0.0 0.0 0.0 0.0 0.0 3 C dx2y2 0.8 0.0 0.0 0.0 0.0 0.2 3 C dxy 1.1 0.0 0.0 0.0 0.0 0.0 4 C dz2 0.5 0.1 0.0 0.0 0.0 0.0 4 C dxz 0.2 0.0 0.0 0.0 0.0 0.0 4 C dyz 0.1 0.0 0.0 0.0 0.0 0.0 4 C dx2y2 0.5 0.0 0.0 0.0 0.0 0.0 4 C dxy 0.0 0.4 0.1 0.0 0.0 0.2 5 S s 0.0 0.1 0.0 0.0 0.0 0.1 5 S pz 0.1 0.4 0.1 0.0 0.0 0.0 5 S px 0.0 0.1 0.0 0.0 0.0 0.1 5 S dz2 0.0 0.5 0.1 0.0 0.0 0.0 5 S dxz 0.2 0.5 0.1 0.0 0.0 0.0 6 O dz2 2.6 0.6 0.5 0.0 0.0 0.0 6 O dxz 0.3 1.3 0.1 0.0 0.1 2.5 6 O dyz 3.6 20.9 3.0 0.0 0.0 0.5 6 O dx2y2 7.5 10.1 1.4 0.0 0.0 0.6 6 O dxy 10.2 10.6 0.9 0.1 0.1 1.6 7 O dz2 2.6 0.4 0.0 0.1 0.0 0.7 7 O dxz 1.6 17.0 1.7 0.2 0.0 0.1 7 O dyz 0.2 7.3 1.4 0.1 0.2 0.1 7 O dx2y2 2.7 0.8 2.0 0.1 0.0 0.1 7 O dxy 18.1 0.0 0.0 0.1 0.0 0.5 8 N s 0.0 0.0 0.0 0.0 0.0 0.6 8 N px 0.0 0.2 0.0 0.0 0.0 0.4 8 N py 0.0 0.2 0.0 0.0 0.0 0.3 8 N dz2 0.1 4.3 0.7 0.0 0.0 0.1 8 N dxz 0.1 0.0 0.0 0.0 0.0 0.0 8 N dyz 0.0 0.2 0.0 0.0 0.0 6.6 8 N dx2y2 0.3 1.0 0.1 0.0 0.0 1.4 8 N dxy 0.0 0.8 0.1 0.0 0.0 0.1 9 C s 0.0 0.0 0.0 0.0 0.0 0.2 9 C pz 0.0 0.1 0.0 0.0 0.0 0.2 9 C px 0.0 0.1 0.0 0.0 0.0 0.2 9 C py 0.0 0.2 0.0 0.0 0.0 1.6 9 C dz2 0.0 0.0 0.0 0.0 0.0 1.8 9 C dxz 0.3 0.0 0.0 0.0 0.0 1.5 9 C dyz 0.0 0.2 0.0 0.0 0.0 1.2 9 C dx2y2 0.1 0.9 0.1 0.0 0.0 2.6 9 C dxy 0.0 0.6 0.1 0.0 0.0 5.6 10 C s 0.0 0.2 0.0 0.0 0.0 0.1 10 C pz 0.0 0.0 0.0 0.0 0.0 2.5 10 C px 0.1 0.0 0.0 0.0 0.0 3.8 10 C py 0.0 0.0 0.0 0.0 0.0 0.1 10 C dz2 0.0 0.1 0.0 0.0 0.0 1.9 10 C dxz 0.4 0.1 0.0 0.0 0.0 11.8 10 C dyz 0.1 0.0 0.0 0.0 0.0 1.7 10 C dx2y2 0.0 0.7 0.1 0.0 0.0 6.0 10 C dxy 0.0 0.8 0.1 0.0 0.0 2.1 11 C py 0.0 0.0 0.0 0.7 0.2 0.0 11 C dx2y2 0.1 0.0 0.0 0.2 0.1 0.0 11 C dxy 0.0 0.0 0.1 0.8 1.0 0.0 12 C s 0.0 0.0 0.0 0.3 0.1 0.0 12 C dz2 0.0 0.0 0.1 0.1 0.1 0.0 12 C dx2y2 0.1 0.0 0.2 0.3 0.4 0.0 12 C dxy 0.0 0.0 0.6 0.3 2.5 0.0 13 C pz 0.0 0.0 0.0 0.0 0.1 0.0 13 C px 0.0 0.0 0.3 0.0 0.9 0.0 13 C dyz 0.1 0.0 0.0 0.1 0.2 0.0 13 C dx2y2 0.0 0.0 0.3 0.1 0.1 0.0 13 C dxy 0.0 0.0 0.3 0.0 1.6 0.0 14 C s 0.0 0.0 0.0 0.2 0.0 0.0 14 C py 0.0 0.0 0.1 0.2 0.2 0.0 14 C dxz 0.0 0.0 0.1 0.1 0.1 0.0 14 C dx2y2 0.0 0.0 0.1 0.2 0.1 0.0 14 C dxy 0.0 0.0 0.2 0.0 0.4 0.0 15 O s 0.0 0.0 0.0 0.2 0.0 0.0 15 O dz2 0.1 0.0 0.7 16.0 4.2 0.0 15 O dxz 1.4 1.1 6.4 0.7 1.1 0.2 15 O dyz 0.3 0.1 0.6 0.7 0.5 0.0 15 O dx2y2 0.2 0.1 1.4 5.3 1.4 0.0 15 O dxy 0.2 0.7 3.5 0.4 0.9 0.0 16 O s 0.0 0.0 0.2 0.0 0.5 0.0 16 O py 0.0 0.0 0.1 0.0 0.3 0.0 16 O dz2 0.1 0.0 0.1 0.5 0.9 0.0 16 O dxz 0.4 0.0 0.0 1.0 5.2 0.0 16 O dyz 0.1 0.0 0.1 0.1 1.5 0.0 16 O dx2y2 0.0 0.3 2.9 0.4 11.0 0.0 16 O dxy 0.1 0.2 1.5 0.0 5.7 0.0 17 O s 0.0 0.0 0.1 0.0 0.0 0.0 17 O pz 0.0 0.0 0.2 0.1 0.0 0.0 17 O dz2 0.0 0.0 0.0 0.7 0.2 0.0 17 O dxz 0.0 1.2 6.0 5.8 0.7 0.0 17 O dyz 0.7 2.0 8.0 4.2 0.9 0.1 17 O dx2y2 0.2 0.6 2.7 2.2 0.1 0.0 17 O dxy 0.2 0.1 0.4 0.0 0.1 0.0 18 O s 0.0 0.0 0.3 0.0 0.5 0.0 18 O py 0.0 0.0 0.0 0.0 0.7 0.0 18 O dz2 0.3 0.0 0.1 0.2 0.6 0.0 18 O dxz 1.4 0.1 1.4 0.7 1.5 0.0 18 O dyz 0.0 0.1 1.3 9.1 18.8 0.0 18 O dx2y2 0.1 0.3 2.6 0.1 5.1 0.0 18 O dxy 1.0 0.3 4.0 0.1 7.0 0.0 19 C pz 0.0 0.3 1.5 1.0 0.0 0.0 19 C px 0.0 0.0 0.1 0.3 0.1 0.0 19 C py 0.1 0.1 0.5 1.1 0.5 0.0 19 C dz2 0.0 0.4 1.9 1.3 0.0 0.0 19 C dxz 0.1 0.2 0.8 0.8 0.4 0.0 19 C dyz 0.2 1.1 4.6 6.4 2.0 0.0 19 C dx2y2 0.0 0.0 0.1 0.2 0.0 0.0 19 C dxy 0.0 0.2 0.9 0.0 0.4 0.0 20 C px 0.6 0.1 0.7 0.1 0.1 0.0 20 C py 0.1 0.1 1.7 3.0 1.3 0.0 20 C dyz 0.2 0.2 1.9 1.8 0.0 0.0 20 C dx2y2 0.7 0.0 0.0 3.2 3.2 0.0 20 C dxy 1.3 0.4 5.3 5.6 4.1 0.0 21 H s 0.3 0.0 0.0 0.0 0.0 0.0 21 H py 1.0 0.0 0.0 0.1 0.0 0.0 22 H py 1.1 0.0 0.0 0.0 0.0 0.0 23 H s 0.1 0.0 0.0 0.0 0.0 0.0 23 H pz 0.6 0.0 0.0 0.1 0.0 0.0 23 H py 0.3 0.0 0.0 0.0 0.0 0.0 24 H s 0.1 0.0 0.0 0.0 0.0 0.0 24 H pz 0.3 0.0 0.0 0.0 0.0 0.1 24 H px 0.2 0.0 0.0 0.0 0.0 0.0 25 H s 0.6 0.0 0.0 0.0 0.0 0.1 25 H px 1.8 0.0 0.0 0.0 0.0 0.3 26 H pz 0.2 0.0 0.0 0.0 0.0 0.0 26 H px 0.2 0.0 0.0 0.0 0.0 0.0 29 H s 0.0 0.1 0.0 0.0 0.0 0.0 29 H pz 0.1 0.6 0.1 0.0 0.0 0.1 30 H pz 0.0 0.0 0.0 0.0 0.0 0.2 30 H px 0.1 0.3 0.0 0.0 0.0 0.0 30 H py 0.0 0.1 0.0 0.0 0.0 0.0 31 H s 0.0 0.0 0.0 0.0 0.0 2.2 31 H px 0.1 0.0 0.0 0.0 0.0 1.8 31 H py 0.0 0.2 0.0 0.0 0.0 4.0 32 H s 0.1 0.1 0.0 0.0 0.0 6.0 32 H pz 0.0 0.2 0.0 0.0 0.0 2.8 32 H px 0.2 0.1 0.0 0.0 0.0 12.1 32 H py 0.0 0.0 0.0 0.0 0.0 0.2 33 H s 0.0 0.0 0.0 0.0 0.0 0.2 33 H px 0.0 0.2 0.0 0.0 0.0 0.2 33 H py 0.1 0.1 0.0 0.0 0.0 0.4 34 H s 0.0 0.0 0.0 0.0 0.0 1.2 34 H pz 0.0 0.1 0.0 0.0 0.0 2.9 35 H s 0.0 0.1 0.7 0.4 0.0 0.0 35 H pz 0.0 0.1 0.7 0.4 0.0 0.0 35 H px 0.0 0.3 1.2 0.8 0.0 0.0 36 H s 0.0 0.0 0.0 0.3 0.4 0.0 36 H px 0.1 0.0 0.1 0.3 0.2 0.0 36 H py 0.0 0.0 0.1 0.6 0.6 0.0 37 H s 0.0 0.3 1.3 1.6 0.4 0.0 37 H pz 0.0 0.3 1.5 1.9 0.4 0.0 37 H px 0.0 0.1 0.5 0.2 0.0 0.0 37 H py 0.1 0.4 2.0 2.2 0.5 0.0 38 H s 0.0 0.1 0.8 1.9 0.7 0.0 38 H pz 0.0 0.0 0.6 2.1 1.7 0.0 38 H py 0.0 0.1 1.3 2.6 0.7 0.0 39 H s 0.4 0.1 1.6 1.4 0.5 0.0 39 H pz 0.3 0.1 1.2 1.0 0.6 0.0 39 H px 0.3 0.1 0.9 0.4 0.0 0.0 39 H py 0.4 0.2 2.1 2.2 1.1 0.0 40 H s 0.4 0.0 0.2 0.0 0.0 0.0 40 H px 0.9 0.0 0.5 0.0 0.0 0.0 40 H py 0.1 0.0 0.0 0.2 0.3 0.0 366 367 368 369 370 371 2.80398 2.80696 2.81581 2.81770 2.82661 2.83177 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.0 0.1 0 C py 0.0 0.0 0.1 0.1 0.1 0.2 0 C dz2 0.1 0.0 0.1 0.0 0.0 0.6 0 C dxz 0.0 0.0 0.1 0.1 0.2 0.1 0 C dyz 0.0 0.1 0.4 0.2 0.0 0.1 0 C dx2y2 0.2 0.3 1.6 1.1 0.8 0.6 0 C dxy 0.7 0.7 0.5 0.4 0.7 0.4 1 C s 0.1 0.1 0.2 0.2 0.0 0.4 1 C py 0.3 0.0 0.1 0.1 0.2 0.1 1 C dz2 0.1 0.1 0.3 0.2 0.0 0.7 1 C dyz 0.0 0.0 0.0 0.0 0.1 0.0 1 C dx2y2 1.4 0.0 0.1 0.2 0.2 0.9 1 C dxy 0.0 0.2 0.5 0.3 0.0 0.0 2 N s 0.1 0.2 1.2 1.1 0.6 0.1 2 N pz 0.0 0.0 0.1 0.1 0.0 0.0 2 N px 0.0 0.0 0.1 0.1 0.1 0.0 2 N dz2 0.8 0.3 5.7 5.3 2.1 0.5 2 N dxz 0.2 0.4 1.5 1.0 0.3 0.2 2 N dyz 0.2 0.2 0.4 0.2 0.1 0.0 2 N dx2y2 0.1 0.4 3.7 2.9 1.6 1.0 2 N dxy 0.1 0.8 0.9 0.9 1.5 0.3 3 C pz 0.1 0.1 0.1 0.1 0.2 0.0 3 C px 0.3 0.1 0.8 0.7 0.4 0.0 3 C py 0.3 0.1 0.1 0.1 0.3 0.6 3 C dz2 0.4 0.0 0.0 0.1 0.0 0.1 3 C dxz 0.3 0.3 3.3 3.2 1.8 0.4 3 C dyz 0.2 0.6 0.5 0.2 1.4 0.8 3 C dx2y2 1.3 0.0 0.8 0.8 0.1 0.0 3 C dxy 0.3 0.0 0.7 0.7 0.0 1.0 4 C s 0.1 0.0 0.0 0.0 0.1 0.0 4 C pz 0.0 0.0 0.0 0.2 1.3 6.0 4 C px 0.1 0.2 0.2 0.2 0.0 0.0 4 C py 0.0 0.2 0.8 0.8 0.0 0.8 4 C dz2 0.1 0.1 0.0 0.3 3.0 16.8 4 C dxz 0.1 0.2 0.8 0.2 1.6 10.6 4 C dyz 0.1 1.1 2.7 3.4 0.7 0.0 4 C dx2y2 0.0 0.0 0.1 0.3 0.0 0.0 4 C dxy 0.7 0.1 0.0 0.0 0.9 1.7 5 S s 0.0 0.0 0.0 0.0 0.1 0.0 5 S pz 0.0 0.0 0.0 0.1 0.2 0.1 5 S px 1.4 0.2 0.0 0.1 0.5 0.2 5 S py 0.5 0.2 0.1 0.1 0.9 0.2 5 S dz2 0.1 0.1 0.0 0.0 0.1 0.0 5 S dyz 0.1 0.1 0.0 0.1 0.6 0.1 5 S dxy 0.1 0.1 0.0 0.0 0.0 0.0 6 O pz 0.0 0.0 0.0 0.0 0.1 0.0 6 O py 0.0 0.0 0.0 0.0 0.1 0.0 6 O dz2 0.6 1.1 1.9 3.8 13.9 2.8 6 O dxz 8.7 2.2 0.0 0.0 0.5 0.5 6 O dyz 0.5 0.0 0.1 0.4 2.8 0.6 6 O dx2y2 5.5 1.9 0.0 0.2 7.2 0.9 6 O dxy 6.9 1.8 0.1 0.5 1.8 2.3 7 O px 0.1 0.0 0.0 0.0 0.1 0.0 7 O py 0.1 0.0 0.0 0.0 0.2 0.0 7 O dz2 5.3 0.9 0.1 0.2 0.6 0.4 7 O dxz 16.4 2.7 0.4 1.2 4.9 1.5 7 O dyz 8.2 4.4 1.2 3.1 22.9 3.7 7 O dx2y2 0.4 0.0 0.2 0.3 2.3 0.6 7 O dxy 1.3 0.6 0.2 0.4 1.8 0.4 8 N s 0.2 0.0 0.0 0.1 0.4 0.1 8 N dxz 0.3 0.1 0.0 0.0 0.3 0.1 8 N dyz 0.5 0.3 0.0 0.0 0.2 0.1 8 N dx2y2 1.7 0.3 0.0 0.1 0.0 0.0 9 C px 0.1 0.0 0.1 0.1 0.0 0.0 9 C dz2 0.2 0.0 0.0 0.0 0.5 0.3 9 C dxz 0.5 0.1 0.1 0.1 0.0 0.0 9 C dyz 0.1 0.1 0.0 0.0 0.2 0.1 9 C dx2y2 0.0 0.1 0.1 0.1 0.0 0.1 9 C dxy 0.2 0.0 0.1 0.2 0.0 0.0 10 C pz 0.4 0.0 0.0 0.0 0.0 0.0 10 C py 0.2 0.1 0.0 0.0 0.1 0.1 10 C dz2 2.7 0.4 0.1 0.2 0.5 0.2 10 C dx2y2 0.1 0.1 0.1 0.1 0.2 0.2 11 C dz2 0.0 0.3 0.1 0.0 0.1 0.1 11 C dyz 0.1 0.2 0.1 0.2 0.0 0.0 11 C dx2y2 0.0 0.1 0.2 0.2 0.1 0.1 12 C dyz 0.0 0.0 0.1 0.2 0.0 0.0 12 C dx2y2 0.0 0.2 0.1 0.2 0.2 0.2 12 C dxy 0.0 0.0 0.1 0.1 0.0 0.0 13 C pz 0.0 0.0 0.2 0.1 0.0 0.0 13 C dxz 0.0 0.2 2.4 1.5 0.0 0.1 13 C dyz 0.0 0.1 1.2 1.0 0.0 0.0 13 C dxy 0.0 0.0 0.1 0.1 0.0 0.0 14 C py 0.1 0.2 0.0 0.1 0.0 0.0 14 C dz2 0.1 0.2 0.0 0.1 0.0 0.0 14 C dxz 1.3 4.5 0.0 1.2 0.1 0.0 14 C dyz 0.1 0.1 0.0 0.0 0.0 0.0 14 C dx2y2 0.0 0.1 0.0 0.0 0.0 0.0 14 C dxy 0.1 0.4 0.0 0.0 0.0 0.0 15 O pz 0.1 0.2 0.0 0.1 0.0 0.0 15 O py 0.0 0.1 0.0 0.0 0.0 0.0 15 O dz2 1.2 2.7 0.0 2.0 0.3 0.2 15 O dxz 7.6 27.7 0.2 6.4 0.4 0.0 15 O dyz 0.4 1.3 0.0 0.7 0.0 0.0 15 O dx2y2 0.1 1.6 0.1 0.0 0.0 0.1 15 O dxy 1.8 9.1 0.0 1.2 0.3 0.5 16 O pz 0.0 0.0 0.2 0.2 0.0 0.0 16 O dxz 0.4 2.2 26.7 18.0 0.0 0.6 16 O dyz 0.2 0.8 8.6 5.5 0.0 0.2 16 O dx2y2 0.0 0.1 2.7 1.6 0.1 0.0 16 O dxy 0.0 0.1 1.7 1.2 0.1 0.0 17 O s 0.1 0.2 0.0 0.2 0.0 0.0 17 O px 0.0 0.1 0.0 0.0 0.0 0.0 17 O py 0.0 0.1 0.0 0.1 0.0 0.0 17 O dz2 0.2 0.6 0.0 0.5 0.0 0.0 17 O dxz 0.0 0.1 0.0 0.2 0.0 0.0 17 O dyz 2.0 5.5 0.0 1.8 0.4 0.2 17 O dx2y2 0.1 0.8 0.0 0.2 0.0 0.0 17 O dxy 0.0 0.0 0.2 0.0 0.0 0.0 18 O s 0.0 0.0 0.1 0.1 0.0 0.0 18 O dyz 0.0 0.4 0.3 0.5 0.1 0.0 18 O dx2y2 0.0 0.1 0.1 0.0 0.0 0.1 18 O dxy 0.1 0.0 1.0 0.5 0.0 0.0 19 C py 0.2 0.8 0.0 0.1 0.0 0.0 19 C dz2 0.1 0.6 0.0 0.1 0.0 0.0 19 C dxz 0.0 0.0 0.0 0.0 0.1 0.0 19 C dyz 0.3 1.8 0.0 0.2 0.1 0.1 19 C dx2y2 0.0 0.2 0.0 0.1 0.0 0.0 19 C dxy 0.4 2.2 0.1 0.2 0.1 0.1 20 C px 0.0 0.0 0.2 0.1 0.0 0.0 20 C py 0.0 0.0 0.7 0.3 0.0 0.0 20 C dz2 0.0 0.0 0.3 0.2 0.0 0.0 20 C dyz 0.0 0.2 2.4 1.5 0.0 0.1 20 C dx2y2 0.1 0.0 1.4 0.6 0.0 0.2 21 H s 0.4 0.0 0.1 0.2 0.1 0.3 21 H py 0.9 0.0 0.3 0.3 0.1 0.7 22 H s 0.0 0.0 0.2 0.2 0.1 0.0 22 H pz 0.0 0.0 0.1 0.1 0.1 0.1 22 H px 0.1 0.2 1.3 1.2 0.5 0.0 23 H s 0.0 0.0 0.0 0.0 0.1 0.4 23 H px 0.0 0.0 0.1 0.1 0.1 0.1 23 H py 0.1 0.0 0.0 0.1 0.1 0.9 24 H s 0.3 0.1 0.0 0.0 0.4 0.3 24 H pz 0.5 0.2 0.0 0.0 0.6 0.5 24 H py 0.2 0.1 0.1 0.1 0.4 0.2 25 H s 0.4 0.0 0.6 0.6 0.3 0.0 25 H px 1.1 0.1 1.5 1.4 0.6 0.0 25 H py 0.1 0.0 0.3 0.3 0.1 0.0 26 H s 0.0 0.0 0.0 0.2 1.4 6.3 26 H pz 0.0 0.1 0.0 0.3 2.7 12.6 26 H px 0.0 0.0 0.0 0.1 0.2 1.2 26 H py 0.0 0.0 0.0 0.0 0.1 0.7 27 H s 0.0 0.2 0.6 0.9 0.2 0.1 27 H pz 0.0 0.0 0.1 0.3 0.1 0.2 27 H py 0.0 0.5 1.3 1.9 0.4 0.0 28 H s 0.2 0.2 0.5 0.3 0.2 2.5 28 H pz 0.1 0.1 0.2 0.1 0.2 1.3 28 H px 0.2 0.4 1.0 0.6 0.1 2.6 28 H py 0.1 0.1 0.2 0.1 0.4 1.8 29 H s 0.1 0.0 0.0 0.0 0.1 0.1 29 H pz 0.2 0.1 0.0 0.0 0.1 0.1 30 H px 0.1 0.0 0.1 0.1 0.0 0.1 31 H s 0.1 0.0 0.0 0.0 0.0 0.0 31 H py 0.5 0.0 0.1 0.1 0.0 0.0 32 H pz 0.3 0.0 0.0 0.0 0.0 0.0 32 H px 0.0 0.1 0.0 0.0 0.1 0.1 33 H s 0.2 0.1 0.0 0.0 0.2 0.1 33 H py 0.9 0.3 0.0 0.0 0.4 0.2 34 H s 0.4 0.0 0.0 0.0 0.1 0.0 34 H pz 0.8 0.1 0.1 0.1 0.1 0.0 36 H s 0.2 0.8 0.0 0.1 0.0 0.1 36 H pz 0.1 0.4 0.0 0.0 0.0 0.0 36 H px 0.0 0.2 0.0 0.0 0.0 0.0 36 H py 0.2 1.2 0.0 0.1 0.1 0.1 37 H s 0.1 0.4 0.0 0.0 0.0 0.0 37 H pz 0.1 0.3 0.0 0.0 0.0 0.0 37 H py 0.1 0.6 0.0 0.1 0.0 0.0 38 H s 0.0 0.0 0.8 0.4 0.0 0.1 38 H pz 0.0 0.0 0.3 0.1 0.0 0.0 38 H py 0.0 0.0 1.4 0.7 0.0 0.1 39 H px 0.0 0.0 0.1 0.1 0.0 0.0 39 H py 0.0 0.0 0.2 0.1 0.0 0.0 40 H s 0.0 0.0 0.3 0.1 0.0 0.0 40 H px 0.0 0.0 0.6 0.3 0.0 0.1 372 373 374 375 376 377 2.83983 2.85356 2.85906 2.86467 2.86919 2.87450 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.2 0.0 0.0 0.1 0.0 0 C px 0.0 0.1 0.0 0.1 0.1 0.0 0 C py 0.0 0.2 0.0 0.2 0.2 0.0 0 C dz2 0.0 0.3 0.1 0.0 0.3 0.0 0 C dxz 0.1 0.0 0.0 0.0 0.1 0.0 0 C dyz 0.1 0.1 0.0 0.0 0.1 0.1 0 C dx2y2 0.0 0.0 0.1 0.0 2.0 0.4 0 C dxy 0.2 4.0 0.2 0.4 1.0 0.8 1 C s 0.1 0.6 0.0 0.0 0.1 0.0 1 C px 0.0 0.1 0.0 0.2 0.1 0.0 1 C py 0.1 1.2 0.1 0.1 0.0 0.0 1 C dz2 0.1 0.6 0.0 0.0 0.1 0.0 1 C dx2y2 0.6 6.6 0.5 1.1 0.1 0.1 1 C dxy 0.0 0.0 0.0 0.1 1.3 0.3 2 N s 0.0 0.1 0.0 0.1 0.1 0.0 2 N px 0.0 0.3 0.0 0.0 0.0 0.0 2 N py 0.1 0.2 0.0 0.1 0.0 0.0 2 N dz2 0.0 0.0 0.1 0.1 1.4 0.0 2 N dxz 0.0 0.1 0.0 0.0 0.2 0.1 2 N dyz 0.2 0.0 0.0 0.1 0.9 0.6 2 N dx2y2 0.2 1.6 0.0 0.3 0.2 0.1 2 N dxy 0.1 0.5 0.0 0.0 0.8 0.4 3 C pz 0.1 0.6 0.0 0.2 0.0 0.0 3 C px 0.0 0.6 0.1 0.3 0.8 0.1 3 C py 0.4 1.4 0.0 0.1 1.0 0.2 3 C dz2 1.5 3.9 0.1 0.5 0.4 0.1 3 C dxz 0.0 0.0 0.0 0.0 0.4 0.0 3 C dyz 0.9 2.8 0.0 0.2 3.8 0.9 3 C dx2y2 0.1 3.7 0.5 2.0 2.9 0.4 3 C dxy 0.1 0.1 0.0 0.1 0.9 0.2 4 C s 0.0 0.1 0.0 0.0 0.0 0.0 4 C pz 1.2 0.2 0.0 0.0 0.5 0.1 4 C px 0.0 0.3 0.1 0.4 0.8 0.0 4 C py 0.1 0.0 0.0 0.5 2.0 0.3 4 C dz2 2.2 0.0 0.1 0.0 1.3 0.2 4 C dxz 1.2 0.6 0.0 0.7 0.3 0.0 4 C dyz 1.2 0.0 0.3 2.0 9.0 1.1 4 C dx2y2 0.9 0.9 0.0 0.5 8.5 1.8 4 C dxy 0.7 2.3 0.3 0.9 1.2 0.0 5 S s 0.0 0.1 0.0 0.0 0.1 0.0 5 S px 0.1 0.1 0.0 0.0 0.0 0.0 5 S dxy 0.0 0.3 0.0 0.0 0.0 0.0 6 O dz2 0.1 0.2 0.1 1.3 0.0 0.0 6 O dxz 0.2 0.4 0.0 0.1 0.1 0.0 6 O dx2y2 0.1 0.8 0.0 0.5 0.1 0.0 6 O dxy 0.8 3.1 0.2 0.0 0.0 0.0 7 O dxz 0.4 0.5 0.0 0.4 0.0 0.0 7 O dyz 0.0 0.4 0.0 0.5 0.4 0.0 8 N s 0.0 0.2 0.0 0.0 0.0 0.0 8 N pz 0.0 0.1 0.0 0.1 0.1 0.0 8 N px 0.0 0.2 0.0 0.0 0.0 0.0 8 N py 0.0 0.0 0.0 0.1 0.0 0.0 8 N dz2 0.0 1.5 0.3 1.6 0.4 0.1 8 N dxz 0.0 0.2 0.0 0.1 0.0 0.0 8 N dyz 0.2 1.9 0.2 0.0 0.1 0.0 8 N dx2y2 0.0 0.5 0.1 3.5 0.2 0.2 8 N dxy 0.0 0.3 0.0 0.4 0.0 0.0 9 C pz 0.0 0.2 0.1 2.7 0.2 0.2 9 C px 0.0 0.8 0.1 0.6 0.1 0.0 9 C py 0.0 0.1 0.0 1.2 0.1 0.1 9 C dz2 0.0 2.9 0.7 14.4 1.9 1.0 9 C dxz 0.1 2.0 0.3 1.9 0.3 0.0 9 C dyz 0.1 0.0 0.0 4.2 0.2 0.4 9 C dx2y2 0.0 1.2 0.2 1.3 0.1 0.0 9 C dxy 0.0 0.2 0.0 0.0 0.0 0.0 10 C pz 0.0 0.1 0.0 0.1 0.1 0.0 10 C px 0.0 0.1 0.0 0.3 0.0 0.0 10 C py 0.0 0.0 0.0 1.7 0.0 0.0 10 C dz2 0.2 0.6 0.1 2.9 0.8 0.0 10 C dxz 0.0 0.3 0.0 0.0 0.1 0.0 10 C dyz 0.0 0.4 0.1 0.2 0.1 0.0 10 C dx2y2 0.0 0.1 0.0 8.2 0.0 0.1 10 C dxy 0.0 0.1 0.0 0.3 0.0 0.0 11 C s 0.5 0.0 0.4 0.0 0.0 1.3 11 C py 1.4 0.1 0.2 0.0 0.1 0.2 11 C dz2 2.0 0.0 0.5 0.0 0.0 1.6 11 C dyz 0.1 0.0 0.2 0.0 0.1 0.2 11 C dx2y2 2.5 0.0 1.6 0.0 0.2 5.7 11 C dxy 0.1 0.1 0.0 0.0 0.2 0.2 12 C s 0.4 0.0 0.4 0.0 0.1 1.5 12 C py 0.5 0.0 0.1 0.0 0.0 0.2 12 C dz2 1.5 0.0 0.6 0.0 0.0 2.0 12 C dyz 0.0 0.0 0.0 0.0 0.0 0.1 12 C dx2y2 4.0 0.0 1.9 0.0 0.2 5.7 12 C dxy 0.0 0.1 0.0 0.0 0.1 0.1 13 C s 0.4 0.0 0.1 0.0 0.0 0.3 13 C py 0.6 0.0 0.3 0.0 0.0 1.1 13 C dz2 0.5 0.0 0.2 0.0 0.0 0.5 13 C dxz 0.1 0.0 0.0 0.0 0.0 0.3 13 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 13 C dx2y2 0.2 0.0 0.0 0.0 0.0 0.0 14 C s 0.5 0.1 0.1 0.0 0.0 0.1 14 C px 0.0 0.0 0.0 0.0 0.0 0.2 14 C py 0.1 0.0 0.2 0.0 0.1 1.0 14 C dz2 0.4 0.0 0.1 0.0 0.1 0.0 14 C dxz 1.0 0.4 0.0 0.1 0.4 1.1 14 C dyz 0.1 0.0 0.4 0.0 0.6 2.0 14 C dx2y2 0.0 0.0 0.1 0.0 0.1 0.2 14 C dxy 0.4 0.1 0.1 0.0 0.0 0.0 15 O s 0.2 0.0 0.0 0.0 0.0 0.0 15 O py 0.4 0.1 0.0 0.0 0.1 0.0 15 O dz2 11.4 2.0 0.6 0.1 0.6 0.8 15 O dxz 3.1 1.4 0.0 0.2 0.9 2.8 15 O dyz 0.2 0.0 0.3 0.0 0.0 0.0 15 O dx2y2 3.5 0.1 0.7 0.0 0.0 1.5 15 O dxy 11.6 2.8 0.7 0.2 2.9 4.9 16 O dz2 0.3 0.0 0.0 0.0 0.0 0.1 16 O dxz 0.5 0.0 0.3 0.0 0.0 2.5 16 O dyz 0.2 0.0 0.1 0.0 0.0 0.8 16 O dx2y2 0.5 0.3 1.5 0.1 0.7 6.2 16 O dxy 0.7 0.1 0.8 0.0 0.3 2.9 17 O s 0.0 0.0 0.1 0.0 0.2 1.0 17 O pz 0.1 0.0 0.1 0.0 0.0 0.0 17 O px 0.0 0.0 0.0 0.0 0.0 0.1 17 O py 0.0 0.0 0.0 0.0 0.1 0.2 17 O dz2 0.1 0.7 6.7 0.0 0.2 2.4 17 O dxz 0.4 1.7 25.8 0.4 5.0 11.0 17 O dyz 3.4 0.9 0.2 0.1 1.2 4.6 17 O dx2y2 0.7 0.0 0.4 0.0 0.6 0.2 17 O dxy 1.9 0.1 0.1 0.0 0.0 1.8 18 O s 0.0 0.0 0.0 0.0 0.0 0.1 18 O dyz 0.9 0.1 0.3 0.0 0.0 1.4 18 O dx2y2 0.9 0.2 0.3 0.0 0.0 2.1 18 O dxy 0.6 0.1 0.1 0.0 0.0 0.2 19 C pz 0.1 0.3 2.4 0.0 0.1 0.0 19 C px 0.1 0.0 0.1 0.0 0.0 0.0 19 C py 1.0 0.2 0.0 0.0 0.4 0.7 19 C dz2 0.3 0.3 0.6 0.0 0.2 1.0 19 C dxz 2.2 2.4 15.7 0.0 0.2 0.1 19 C dyz 2.2 0.0 5.6 0.1 2.6 3.0 19 C dx2y2 0.0 0.2 2.6 0.0 0.3 0.1 19 C dxy 3.0 0.8 1.0 0.0 0.2 0.0 20 C px 0.0 0.0 0.0 0.0 0.0 0.1 20 C dx2y2 0.3 0.1 0.1 0.0 0.0 0.5 21 H s 0.2 1.8 0.1 0.2 0.0 0.0 21 H px 0.0 0.0 0.0 0.0 0.2 0.0 21 H py 0.5 4.5 0.3 0.4 0.1 0.0 22 H s 0.0 0.0 0.0 0.0 0.1 0.0 22 H pz 0.1 0.1 0.0 0.1 0.1 0.1 22 H px 0.0 0.1 0.0 0.0 0.5 0.1 23 H s 0.2 0.2 0.0 0.0 1.4 0.2 23 H pz 0.1 0.1 0.0 0.0 0.2 0.0 23 H px 0.1 0.0 0.0 0.0 0.7 0.1 23 H py 0.5 0.3 0.0 0.1 2.1 0.3 24 H s 0.3 2.0 0.0 0.3 0.5 0.2 24 H pz 0.2 2.5 0.1 0.4 0.7 0.3 24 H px 0.0 0.1 0.0 0.0 0.0 0.0 24 H py 0.3 2.4 0.1 0.3 0.6 0.3 25 H s 0.1 1.1 0.1 0.4 0.6 0.1 25 H pz 0.0 0.2 0.0 0.1 0.0 0.0 25 H px 0.2 2.4 0.3 0.8 1.1 0.1 26 H s 1.0 0.0 0.0 0.0 0.5 0.1 26 H pz 2.0 0.1 0.0 0.0 1.0 0.2 27 H s 0.7 0.1 0.1 0.5 3.4 0.5 27 H pz 0.4 0.1 0.0 0.1 1.8 0.3 27 H px 0.0 0.0 0.0 0.0 0.4 0.1 27 H py 1.1 0.2 0.1 0.8 5.0 0.8 28 H s 0.1 0.4 0.1 0.8 1.4 0.1 28 H pz 0.1 0.2 0.0 0.3 0.6 0.0 28 H px 0.1 0.7 0.1 1.1 1.2 0.0 28 H py 0.1 0.1 0.1 0.4 1.2 0.1 29 H s 0.0 0.3 0.1 4.1 0.4 0.3 29 H pz 0.0 0.5 0.2 7.3 0.6 0.5 29 H py 0.0 0.3 0.1 1.7 0.2 0.1 30 H s 0.0 1.2 0.2 1.9 0.3 0.0 30 H pz 0.0 0.1 0.0 0.5 0.0 0.0 30 H px 0.1 2.7 0.5 3.6 0.6 0.1 31 H s 0.0 0.0 0.0 0.3 0.0 0.1 31 H px 0.0 0.0 0.0 0.5 0.1 0.1 31 H py 0.0 0.0 0.0 0.4 0.0 0.1 32 H s 0.0 0.0 0.0 0.4 0.0 0.0 32 H pz 0.0 0.0 0.0 0.2 0.0 0.0 32 H px 0.0 0.1 0.0 0.5 0.0 0.0 33 H s 0.0 0.0 0.0 2.2 0.0 0.0 33 H pz 0.0 0.0 0.0 0.2 0.0 0.0 33 H px 0.0 0.0 0.0 0.8 0.0 0.0 33 H py 0.0 0.0 0.0 4.1 0.1 0.0 34 H s 0.0 0.2 0.0 0.4 0.2 0.0 34 H pz 0.1 0.4 0.1 0.8 0.4 0.0 35 H s 0.2 0.4 2.8 0.0 0.0 0.0 35 H pz 0.4 0.8 6.5 0.0 0.1 0.1 35 H px 0.0 0.0 0.2 0.0 0.0 0.1 35 H py 0.1 0.0 0.2 0.0 0.0 0.1 36 H s 1.3 0.4 0.3 0.0 0.2 0.4 36 H pz 0.4 0.1 0.2 0.0 0.1 0.1 36 H px 0.4 0.1 0.0 0.0 0.1 0.3 36 H py 2.1 0.6 0.6 0.0 0.3 0.3 37 H s 0.3 0.0 1.3 0.0 0.5 0.6 37 H pz 0.3 0.0 1.3 0.0 0.4 0.3 37 H px 0.0 0.0 0.2 0.0 0.0 0.0 37 H py 0.5 0.0 1.8 0.0 0.8 0.9 38 H pz 0.1 0.0 0.0 0.0 0.0 0.1 40 H s 0.0 0.0 0.0 0.0 0.0 0.1 40 H px 0.1 0.0 0.1 0.0 0.0 0.2 378 379 380 381 382 383 2.88011 2.88771 2.88944 2.91584 2.93456 2.94254 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C dyz 0.0 0.0 0.0 1.6 0.0 0.0 0 C dx2y2 0.1 0.0 0.0 3.5 0.0 0.0 0 C dxy 0.2 0.0 0.2 0.2 0.0 0.0 1 C s 0.1 0.0 0.0 0.2 0.0 0.0 1 C px 0.2 0.0 0.2 0.0 0.0 0.0 1 C py 0.1 0.0 0.0 0.2 0.0 0.0 1 C dz2 0.1 0.0 0.1 0.2 0.0 0.0 1 C dx2y2 0.6 0.0 0.1 2.3 0.0 0.0 1 C dxy 0.0 0.0 0.4 0.6 0.0 0.0 2 N s 0.1 0.0 0.0 0.3 0.0 0.0 2 N px 0.0 0.0 0.0 0.2 0.0 0.0 2 N dz2 0.0 0.0 0.1 5.8 0.0 0.0 2 N dxz 0.0 0.0 0.0 0.7 0.0 0.0 2 N dyz 0.0 0.0 0.1 6.0 0.1 0.0 2 N dx2y2 0.1 0.0 0.0 4.1 0.0 0.0 2 N dxy 0.0 0.0 0.0 0.2 0.0 0.0 3 C s 0.0 0.0 0.0 0.1 0.0 0.0 3 C pz 0.1 0.0 0.0 1.1 0.0 0.0 3 C px 0.2 0.0 0.0 2.1 0.1 0.0 3 C py 0.0 0.0 0.1 0.7 0.0 0.0 3 C dz2 0.4 0.0 0.2 1.0 0.0 0.0 3 C dxz 0.0 0.0 0.0 2.0 0.0 0.0 3 C dyz 0.0 0.0 0.6 0.7 0.0 0.0 3 C dx2y2 1.1 0.0 0.0 19.7 0.4 0.0 3 C dxy 0.1 0.0 0.0 4.4 0.1 0.0 4 C px 0.2 0.0 0.0 0.6 0.0 0.0 4 C py 0.2 0.0 0.0 0.5 0.0 0.0 4 C dxz 0.3 0.0 0.1 1.6 0.0 0.0 4 C dyz 0.9 0.0 0.0 1.4 0.0 0.0 4 C dx2y2 0.3 0.0 0.1 1.1 0.0 0.0 4 C dxy 0.8 0.0 0.1 3.4 0.0 0.0 5 S s 0.1 0.0 0.4 0.0 0.0 0.0 5 S px 0.9 0.0 0.5 0.0 0.0 0.0 5 S dxy 0.0 0.0 0.3 0.1 0.0 0.0 6 O s 0.0 0.0 0.1 0.0 0.0 0.0 6 O dz2 0.0 0.0 0.1 0.3 0.0 0.0 6 O dxz 2.2 0.0 0.6 0.1 0.0 0.0 6 O dyz 0.2 0.0 1.4 0.0 0.0 0.0 6 O dx2y2 0.1 0.0 0.8 0.0 0.0 0.0 6 O dxy 1.8 0.0 0.6 0.0 0.0 0.0 7 O s 0.0 0.0 0.1 0.0 0.0 0.0 7 O pz 0.0 0.0 0.1 0.0 0.0 0.0 7 O dz2 2.7 0.1 3.6 0.0 0.0 0.0 7 O dxz 4.2 0.0 0.1 0.0 0.0 0.0 7 O dyz 0.3 0.0 0.0 0.5 0.0 0.0 7 O dx2y2 0.4 0.0 0.0 0.0 0.0 0.0 7 O dxy 0.0 0.0 0.1 0.0 0.0 0.0 8 N s 0.1 0.0 0.3 0.0 0.0 0.0 8 N pz 0.3 0.0 0.1 0.0 0.0 0.0 8 N px 0.5 0.0 1.1 0.0 0.0 0.0 8 N py 0.3 0.0 0.1 0.0 0.0 0.0 8 N dz2 1.3 0.0 0.0 0.0 0.0 0.0 8 N dxz 0.1 0.2 7.0 0.1 0.0 0.0 8 N dyz 1.5 0.3 9.1 0.0 0.0 0.0 8 N dx2y2 1.2 0.0 0.1 0.0 0.0 0.0 8 N dxy 0.1 0.1 2.8 0.0 0.0 0.0 9 C pz 0.2 0.1 1.7 0.0 0.0 0.0 9 C px 1.0 0.1 2.5 0.0 0.0 0.0 9 C py 0.1 0.0 0.9 0.0 0.0 0.0 9 C dz2 3.2 0.2 6.2 0.0 0.0 0.0 9 C dxz 0.7 0.1 3.1 0.0 0.0 0.0 9 C dyz 0.1 0.2 8.2 0.0 0.0 0.0 9 C dx2y2 2.2 0.1 4.9 0.0 0.0 0.0 9 C dxy 0.6 0.1 2.2 0.0 0.0 0.0 10 C pz 3.0 0.0 0.0 0.0 0.0 0.0 10 C px 0.5 0.0 0.0 0.0 0.0 0.0 10 C py 1.7 0.0 1.0 0.0 0.0 0.0 10 C dz2 19.7 0.1 1.3 0.1 0.0 0.0 10 C dxz 0.0 0.0 0.3 0.1 0.0 0.0 10 C dyz 1.1 0.0 1.1 0.0 0.0 0.0 10 C dx2y2 6.3 0.2 2.9 0.1 0.0 0.0 10 C dxy 0.4 0.1 1.3 0.0 0.0 0.0 11 C s 0.0 0.1 0.0 0.0 0.1 0.0 11 C px 0.0 0.0 0.0 0.0 0.1 0.0 11 C py 0.0 0.0 0.0 0.0 0.1 0.0 11 C dz2 0.0 0.2 0.0 0.0 0.1 0.0 11 C dx2y2 0.0 0.6 0.1 0.0 0.0 0.0 12 C s 0.0 0.1 0.0 0.0 0.0 0.0 12 C dz2 0.0 0.4 0.0 0.0 0.0 0.0 12 C dyz 0.0 0.1 0.0 0.0 0.0 0.1 12 C dx2y2 0.0 1.0 0.1 0.0 0.0 0.0 12 C dxy 0.0 0.1 0.0 0.0 0.0 0.1 13 C s 0.0 0.0 0.0 0.0 0.0 0.3 13 C dxz 0.0 0.7 0.0 0.0 0.1 3.7 13 C dyz 0.0 0.7 0.0 0.0 0.0 0.6 13 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 13 C dxy 0.0 0.2 0.0 0.0 0.0 0.2 14 C s 0.0 0.0 0.0 0.0 0.1 0.0 14 C px 0.0 0.0 0.0 0.0 0.3 0.0 14 C py 0.0 0.1 0.0 0.0 0.9 0.0 14 C dyz 0.0 0.0 0.0 0.0 0.1 0.0 14 C dx2y2 0.0 0.0 0.0 0.1 1.2 0.0 14 C dxy 0.0 0.0 0.0 0.0 4.8 0.2 15 O s 0.0 0.0 0.0 0.0 0.3 0.0 15 O px 0.0 0.0 0.0 0.0 0.3 0.0 15 O py 0.0 0.0 0.0 0.0 0.5 0.0 15 O dz2 0.0 0.1 0.1 0.0 0.8 0.0 15 O dxz 0.0 0.1 0.0 0.0 0.3 0.0 15 O dyz 0.0 0.0 0.0 0.0 0.7 0.0 15 O dx2y2 0.0 0.1 0.0 0.1 7.0 0.2 15 O dxy 0.0 0.1 0.0 0.0 25.3 0.7 16 O dz2 0.0 0.1 0.0 0.0 0.0 0.2 16 O dxz 0.0 4.8 0.1 0.0 0.1 1.3 16 O dyz 0.0 1.2 0.0 0.0 0.1 1.3 16 O dx2y2 0.0 0.6 0.0 0.0 0.1 0.5 16 O dxy 0.0 0.6 0.0 0.0 0.0 0.3 17 O px 0.0 0.0 0.0 0.0 0.7 0.0 17 O py 0.0 0.0 0.0 0.0 0.5 0.0 17 O dz2 0.0 0.5 0.1 0.2 8.9 0.6 17 O dxz 0.0 0.1 0.0 0.0 0.6 0.0 17 O dyz 0.0 0.1 0.0 0.0 0.3 0.0 17 O dx2y2 0.0 0.0 0.0 0.4 8.1 0.2 17 O dxy 0.0 0.3 0.1 0.4 14.0 0.2 18 O s 0.0 0.0 0.0 0.0 0.0 0.9 18 O pz 0.0 0.0 0.0 0.0 0.0 0.8 18 O px 0.0 0.1 0.0 0.0 0.0 0.5 18 O py 0.0 0.2 0.0 0.0 0.0 0.1 18 O dz2 0.0 0.0 0.0 0.0 0.4 14.7 18 O dxz 0.0 10.6 0.3 0.0 0.4 17.0 18 O dyz 0.1 28.5 0.7 0.0 0.1 5.6 18 O dx2y2 0.0 3.5 0.3 0.0 0.2 5.4 18 O dxy 0.0 1.3 0.1 0.0 0.3 3.4 19 C py 0.0 0.0 0.0 0.0 0.8 0.0 19 C dz2 0.0 0.1 0.0 0.1 1.7 0.1 19 C dxz 0.0 0.0 0.0 0.0 1.1 0.0 19 C dyz 0.0 0.0 0.0 0.1 1.6 0.0 19 C dx2y2 0.0 0.0 0.0 0.1 2.6 0.1 19 C dxy 0.0 0.0 0.0 0.2 4.8 0.1 20 C pz 0.0 0.0 0.0 0.0 0.0 0.7 20 C px 0.0 0.5 0.0 0.0 0.0 1.5 20 C py 0.0 1.2 0.0 0.0 0.0 0.1 20 C dz2 0.0 0.0 0.0 0.0 0.0 1.7 20 C dxz 0.0 3.8 0.1 0.0 0.1 5.3 20 C dyz 0.0 18.6 0.6 0.0 0.1 2.8 20 C dx2y2 0.0 0.9 0.0 0.0 0.3 8.5 20 C dxy 0.0 1.5 0.0 0.0 0.2 5.1 21 H s 0.2 0.0 0.1 0.5 0.0 0.0 21 H px 0.1 0.0 0.0 0.1 0.0 0.0 21 H py 0.4 0.0 0.1 1.1 0.0 0.0 22 H pz 0.0 0.0 0.0 0.4 0.0 0.0 22 H px 0.0 0.0 0.0 0.6 0.0 0.0 22 H py 0.0 0.0 0.0 0.8 0.0 0.0 23 H s 0.0 0.0 0.1 3.2 0.1 0.0 23 H px 0.0 0.0 0.0 1.6 0.0 0.0 23 H py 0.0 0.0 0.1 5.1 0.1 0.0 24 H s 0.1 0.0 0.1 0.2 0.0 0.0 24 H pz 0.1 0.0 0.2 0.2 0.0 0.0 24 H py 0.2 0.0 0.2 0.4 0.0 0.0 25 H s 0.3 0.0 0.0 3.1 0.1 0.0 25 H pz 0.0 0.0 0.0 0.9 0.0 0.0 25 H px 0.5 0.0 0.0 4.9 0.1 0.0 27 H s 0.2 0.0 0.0 0.4 0.0 0.0 27 H pz 0.1 0.0 0.0 0.2 0.0 0.0 27 H px 0.0 0.0 0.0 0.2 0.0 0.0 27 H py 0.3 0.0 0.0 0.4 0.0 0.0 28 H s 0.4 0.0 0.0 1.5 0.0 0.0 28 H pz 0.2 0.0 0.0 0.8 0.0 0.0 28 H px 0.5 0.0 0.1 1.1 0.0 0.0 28 H py 0.2 0.0 0.0 0.8 0.0 0.0 29 H s 0.2 0.1 2.7 0.0 0.0 0.0 29 H pz 0.3 0.2 5.8 0.0 0.0 0.0 29 H py 0.4 0.0 0.9 0.0 0.0 0.0 30 H s 1.5 0.0 1.2 0.0 0.0 0.0 30 H pz 0.3 0.0 0.0 0.0 0.0 0.0 30 H px 2.8 0.1 2.6 0.0 0.0 0.0 30 H py 0.2 0.0 0.1 0.0 0.0 0.0 31 H s 0.1 0.1 2.6 0.0 0.0 0.0 31 H px 0.0 0.0 1.4 0.0 0.0 0.0 31 H py 0.1 0.1 3.7 0.0 0.0 0.0 33 H s 3.1 0.1 1.1 0.0 0.0 0.0 33 H pz 0.6 0.0 0.0 0.0 0.0 0.0 33 H px 1.0 0.0 0.2 0.0 0.0 0.0 33 H py 5.2 0.1 2.4 0.0 0.0 0.0 34 H s 4.4 0.0 0.1 0.0 0.0 0.0 34 H pz 9.3 0.0 0.1 0.0 0.0 0.0 34 H px 0.1 0.0 0.0 0.0 0.0 0.0 34 H py 0.3 0.0 0.3 0.0 0.0 0.0 35 H s 0.0 0.0 0.0 0.0 0.3 0.0 35 H pz 0.0 0.0 0.0 0.0 0.4 0.0 35 H px 0.0 0.0 0.0 0.0 0.3 0.0 36 H s 0.0 0.0 0.0 0.1 0.8 0.0 36 H pz 0.0 0.0 0.0 0.0 0.4 0.0 36 H py 0.0 0.0 0.0 0.1 1.7 0.0 37 H s 0.0 0.0 0.0 0.0 0.6 0.0 37 H pz 0.0 0.0 0.0 0.0 0.4 0.0 37 H px 0.0 0.0 0.0 0.0 0.1 0.0 37 H py 0.0 0.0 0.0 0.0 0.7 0.0 38 H s 0.0 1.0 0.0 0.0 0.0 1.2 38 H pz 0.0 0.1 0.0 0.0 0.0 0.3 38 H px 0.0 0.2 0.0 0.0 0.0 0.1 38 H py 0.0 2.3 0.1 0.0 0.1 1.9 39 H s 0.0 2.2 0.1 0.0 0.0 0.6 39 H pz 0.0 0.0 0.0 0.0 0.0 0.3 39 H px 0.0 2.8 0.1 0.0 0.0 0.3 39 H py 0.0 3.0 0.1 0.0 0.0 0.7 40 H s 0.0 0.2 0.0 0.0 0.1 2.5 40 H pz 0.0 0.0 0.0 0.0 0.0 0.6 40 H px 0.0 0.5 0.0 0.0 0.2 5.0 40 H py 0.0 0.0 0.0 0.0 0.0 0.2 384 385 386 387 388 389 2.95386 3.00139 3.00937 3.01421 3.07083 3.09882 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 0.0 0.0 0.0 0.0 0.1 0 C px 0.0 0.3 0.1 0.0 0.0 0.0 0 C dz2 0.0 0.2 0.0 0.0 0.0 0.1 0 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 0 C dx2y2 0.0 0.2 0.1 0.0 0.0 0.3 0 C dxy 0.0 11.1 3.2 0.0 0.0 0.0 1 C px 0.0 0.3 0.0 0.0 0.0 0.0 1 C py 0.1 0.5 0.3 0.0 0.0 0.0 1 C dx2y2 0.1 3.3 1.6 0.0 0.0 0.0 1 C dxy 0.0 0.8 0.0 0.0 0.0 0.0 2 N py 0.0 0.3 0.0 0.0 0.0 0.1 2 N dz2 0.0 1.9 0.6 0.0 0.0 0.6 2 N dxz 0.0 0.3 0.2 0.0 0.0 0.2 2 N dyz 0.1 0.7 0.0 0.0 0.0 0.1 2 N dx2y2 0.0 0.4 0.4 0.0 0.0 0.7 2 N dxy 0.1 14.6 3.3 0.0 0.0 0.1 3 C pz 0.0 0.1 0.1 0.0 0.0 0.1 3 C py 0.1 2.2 0.4 0.0 0.0 0.0 3 C dz2 0.1 9.2 0.9 0.0 0.0 0.1 3 C dxz 0.0 0.3 0.0 0.0 0.0 0.1 3 C dyz 0.2 8.9 2.7 0.0 0.0 0.1 3 C dxy 0.1 0.4 0.1 0.0 0.0 0.1 4 C pz 0.0 0.1 0.0 0.0 0.0 0.0 4 C px 0.0 0.2 0.1 0.0 0.0 0.0 4 C py 0.0 0.5 0.1 0.0 0.0 0.0 4 C dyz 0.0 0.2 0.0 0.0 0.0 0.0 4 C dx2y2 0.1 4.0 1.0 0.0 0.0 0.0 4 C dxy 0.0 0.6 0.1 0.0 0.0 0.1 5 S s 0.0 0.1 0.3 0.0 0.0 0.0 5 S pz 0.1 0.1 0.6 0.0 0.1 2.1 5 S px 0.4 0.0 0.0 0.0 0.0 0.3 5 S py 0.0 0.3 2.0 0.0 0.2 0.6 5 S dz2 0.0 0.1 0.5 0.0 0.0 1.3 5 S dxz 0.0 0.1 0.7 0.0 0.0 0.2 5 S dyz 0.0 0.0 0.2 0.0 0.2 1.1 5 S dx2y2 0.0 0.3 0.5 0.0 0.1 0.7 6 O s 0.2 0.3 1.6 0.0 0.3 2.5 6 O pz 0.0 0.1 0.4 0.0 0.1 0.3 6 O py 0.1 0.1 0.6 0.0 0.2 1.3 6 O dz2 0.0 0.0 0.1 0.0 0.0 1.8 6 O dxz 0.4 0.3 0.7 0.0 0.2 0.1 6 O dyz 1.0 3.4 16.2 0.1 2.9 15.5 6 O dx2y2 0.5 1.3 8.1 0.0 3.3 16.0 6 O dxy 1.5 0.6 0.7 0.0 0.2 0.8 7 O s 0.0 0.5 2.0 0.0 0.0 2.7 7 O pz 0.0 0.3 1.2 0.0 0.0 1.5 7 O px 0.0 0.0 0.2 0.0 0.0 0.1 7 O py 0.0 0.0 0.0 0.0 0.0 0.1 7 O dz2 0.1 6.4 23.2 0.1 0.4 24.2 7 O dxz 0.8 2.0 8.5 0.0 0.2 6.5 7 O dyz 0.2 0.0 0.0 0.0 0.1 6.7 7 O dx2y2 0.1 0.0 0.2 0.0 0.0 0.0 7 O dxy 0.1 0.0 0.0 0.0 0.2 0.6 8 N s 0.2 0.0 0.1 0.0 0.0 0.0 8 N pz 0.1 0.0 0.2 0.0 1.9 0.2 8 N px 0.2 0.1 0.7 0.0 0.1 0.0 8 N py 0.0 0.0 0.0 0.0 2.9 0.2 8 N dz2 0.9 0.0 0.0 0.0 4.2 0.5 8 N dxz 2.6 0.0 0.5 0.0 14.8 1.7 8 N dyz 12.5 0.8 2.2 0.0 2.1 0.1 8 N dx2y2 4.1 0.0 0.2 0.0 1.5 0.0 8 N dxy 0.9 1.0 3.6 0.0 24.0 2.2 9 C s 0.1 0.0 0.0 0.0 0.2 0.0 9 C pz 0.4 0.0 0.0 0.0 0.7 0.0 9 C px 1.0 0.0 0.2 0.0 0.3 0.1 9 C py 0.4 0.0 0.0 0.0 1.8 0.1 9 C dz2 0.2 0.1 0.2 0.0 1.0 0.3 9 C dxz 0.7 0.0 0.3 0.0 2.1 0.1 9 C dyz 0.0 0.0 0.1 0.0 4.6 0.2 9 C dx2y2 10.9 0.2 0.1 0.0 0.6 0.6 9 C dxy 7.9 0.0 0.1 0.0 4.9 0.0 10 C s 0.1 0.0 0.0 0.0 0.2 0.0 10 C pz 1.7 0.0 0.0 0.0 0.1 0.1 10 C px 0.2 0.0 0.2 0.0 1.6 0.1 10 C py 0.6 0.0 0.0 0.0 1.1 0.0 10 C dz2 7.8 0.1 0.1 0.0 0.0 0.3 10 C dxz 1.8 0.0 0.4 0.0 4.7 0.2 10 C dyz 0.2 0.0 0.1 0.0 1.8 0.1 10 C dx2y2 10.9 0.0 0.0 0.0 0.1 0.0 10 C dxy 2.2 0.3 0.5 0.0 6.8 0.9 11 C s 0.0 0.0 0.0 0.3 0.0 0.0 11 C py 0.0 0.0 0.0 0.3 0.0 0.0 11 C dz2 0.0 0.0 0.0 0.3 0.0 0.0 11 C dx2y2 0.0 0.0 0.0 0.8 0.0 0.0 12 C s 0.0 0.0 0.0 0.2 0.0 0.0 12 C py 0.0 0.0 0.0 0.2 0.0 0.0 12 C dz2 0.0 0.0 0.0 1.4 0.0 0.0 12 C dx2y2 0.0 0.0 0.0 4.5 0.0 0.0 13 C s 0.0 0.0 0.0 1.0 0.0 0.0 13 C py 0.0 0.0 0.0 1.1 0.0 0.0 13 C dz2 0.0 0.0 0.0 1.9 0.0 0.0 13 C dxz 0.0 0.0 0.0 0.4 0.0 0.0 13 C dx2y2 0.0 0.0 0.0 7.1 0.0 0.0 14 C s 0.0 0.0 0.0 0.1 0.0 0.0 14 C py 0.0 0.0 0.0 0.3 0.0 0.0 14 C dz2 0.0 0.0 0.0 0.4 0.0 0.0 14 C dxy 0.0 0.0 0.0 0.2 0.0 0.0 15 O dz2 0.0 0.2 0.0 0.3 0.0 0.0 15 O dxz 0.0 0.0 0.0 0.1 0.0 0.0 16 O s 0.0 0.0 0.0 0.7 0.0 0.0 16 O px 0.0 0.0 0.0 0.6 0.0 0.0 16 O py 0.0 0.0 0.0 0.1 0.0 0.0 16 O dz2 0.0 0.0 0.0 1.9 0.0 0.0 16 O dxz 0.0 0.0 0.0 0.2 0.0 0.0 16 O dyz 0.0 0.0 0.0 0.2 0.0 0.0 16 O dx2y2 0.0 0.0 0.1 23.4 0.0 0.0 16 O dxy 0.0 0.0 0.0 2.5 0.0 0.0 17 O s 0.0 0.0 0.0 0.9 0.0 0.0 17 O py 0.0 0.0 0.0 0.1 0.0 0.0 17 O dz2 0.0 0.2 0.0 6.3 0.0 0.1 17 O dxz 0.0 0.0 0.0 1.1 0.0 0.0 17 O dyz 0.0 0.0 0.0 0.1 0.0 0.0 17 O dx2y2 0.0 0.0 0.0 1.2 0.0 0.0 17 O dxy 0.0 0.0 0.0 2.9 0.0 0.0 18 O s 0.0 0.0 0.0 1.5 0.0 0.0 18 O px 0.0 0.0 0.0 0.3 0.0 0.0 18 O dz2 0.0 0.0 0.0 0.2 0.0 0.0 18 O dxz 0.0 0.0 0.1 5.8 0.0 0.0 18 O dyz 0.0 0.0 0.0 1.0 0.0 0.0 18 O dx2y2 0.0 0.1 0.2 22.5 0.0 0.0 18 O dxy 0.0 0.0 0.0 0.1 0.0 0.0 19 C px 0.0 0.0 0.0 0.1 0.0 0.0 19 C dz2 0.0 0.0 0.0 0.5 0.0 0.0 19 C dxz 0.0 0.0 0.0 0.1 0.0 0.0 19 C dxy 0.0 0.0 0.0 0.5 0.0 0.0 20 C dz2 0.0 0.0 0.0 1.1 0.0 0.0 20 C dxz 0.0 0.0 0.0 0.3 0.0 0.0 20 C dyz 0.0 0.0 0.0 0.2 0.0 0.0 20 C dxy 0.0 0.0 0.0 0.1 0.0 0.0 21 H s 0.0 0.6 0.2 0.0 0.0 0.0 21 H py 0.0 1.1 0.4 0.0 0.0 0.0 22 H pz 0.0 0.2 0.1 0.0 0.0 0.0 22 H py 0.0 0.8 0.2 0.0 0.0 0.0 23 H s 0.1 1.6 0.4 0.0 0.0 0.0 23 H pz 0.0 0.1 0.0 0.0 0.0 0.0 23 H px 0.0 0.7 0.2 0.0 0.0 0.0 23 H py 0.1 2.4 0.6 0.0 0.0 0.0 24 H s 0.0 2.3 0.5 0.0 0.0 0.0 24 H pz 0.0 1.5 0.4 0.0 0.0 0.0 24 H px 0.0 0.2 0.0 0.0 0.0 0.0 24 H py 0.0 2.9 0.6 0.0 0.0 0.0 25 H s 0.0 0.3 0.0 0.0 0.0 0.0 25 H pz 0.0 0.1 0.0 0.0 0.0 0.0 25 H px 0.0 0.4 0.0 0.0 0.0 0.0 27 H s 0.0 0.6 0.1 0.0 0.0 0.0 27 H pz 0.0 0.4 0.1 0.0 0.0 0.0 27 H py 0.0 0.7 0.1 0.0 0.0 0.0 28 H px 0.0 0.1 0.0 0.0 0.0 0.0 29 H s 0.2 0.0 0.0 0.0 0.0 0.0 29 H pz 0.2 0.0 0.0 0.0 0.1 0.1 30 H s 1.4 0.0 0.1 0.0 0.2 0.1 30 H pz 0.8 0.0 0.0 0.0 0.0 0.0 30 H px 2.3 0.0 0.2 0.0 0.3 0.1 30 H py 0.0 0.0 0.0 0.0 0.2 0.0 31 H s 1.8 0.0 0.1 0.0 0.7 0.0 31 H px 1.5 0.0 0.0 0.0 0.0 0.0 31 H py 2.3 0.0 0.3 0.0 1.4 0.1 32 H s 1.7 0.0 0.1 0.0 0.7 0.0 32 H pz 1.2 0.0 0.0 0.0 0.2 0.0 32 H px 1.8 0.0 0.2 0.0 1.2 0.0 32 H py 0.6 0.0 0.0 0.0 0.0 0.0 33 H s 0.7 0.0 0.0 0.0 0.3 0.0 33 H px 0.2 0.0 0.0 0.0 0.0 0.1 33 H py 1.5 0.0 0.0 0.0 0.8 0.0 34 H s 1.9 0.0 0.0 0.0 0.0 0.1 34 H pz 3.5 0.0 0.0 0.0 0.1 0.1 34 H py 0.3 0.0 0.0 0.0 0.0 0.0 38 H pz 0.0 0.0 0.0 0.2 0.0 0.0 390 391 392 393 394 395 3.11182 3.13604 3.14283 3.25645 3.26181 3.28594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 C s 0.0 1.4 0.0 0.3 0.1 0.0 0 C py 0.0 2.8 0.0 0.5 0.1 0.0 0 C dz2 0.0 1.7 0.0 0.3 0.1 0.0 0 C dyz 0.0 0.2 0.0 0.1 0.0 0.0 0 C dx2y2 0.0 11.1 0.0 1.5 0.3 0.0 0 C dxy 0.0 0.1 0.0 0.1 0.0 0.0 1 C dx2y2 0.0 1.1 0.0 0.2 0.0 0.0 1 C dxy 0.0 0.6 0.0 0.1 0.0 0.0 2 N s 0.0 0.6 0.0 0.8 0.2 0.0 2 N pz 0.0 1.4 0.0 4.0 0.8 0.0 2 N px 0.0 0.3 0.0 0.6 0.1 0.0 2 N py 0.0 3.2 0.0 1.2 0.2 0.0 2 N dz2 0.0 13.0 0.0 9.1 1.9 0.0 2 N dxz 0.1 9.8 0.0 22.2 4.2 0.0 2 N dyz 0.1 5.1 0.0 9.9 1.9 0.0 2 N dx2y2 0.0 22.1 0.1 3.7 0.9 0.0 2 N dxy 0.0 0.7 0.0 1.8 0.3 0.0 3 C s 0.0 0.3 0.0 0.0 0.0 0.0 3 C pz 0.0 2.1 0.0 0.3 0.0 0.0 3 C px 0.0 0.2 0.0 0.2 0.1 0.0 3 C py 0.1 0.4 0.0 0.0 0.0 0.0 3 C dz2 0.1 2.6 0.0 0.6 0.1 0.0 3 C dxz 0.0 2.6 0.0 0.6 0.2 0.0 3 C dyz 0.0 4.1 0.0 0.8 0.0 0.0 3 C dx2y2 0.0 0.4 0.0 0.0 0.1 0.0 3 C dxy 0.0 1.3 0.0 0.5 0.1 0.0 4 C py 0.0 0.2 0.0 0.0 0.0 0.0 4 C dyz 0.0 0.3 0.0 0.0 0.0 0.0 4 C dxy 0.0 1.0 0.0 0.1 0.0 0.0 5 S py 0.0 0.1 0.0 0.0 0.0 0.0 6 O s 0.0 0.3 0.0 0.0 0.0 0.0 6 O py 0.0 0.1 0.0 0.0 0.0 0.0 6 O dz2 0.0 0.2 0.0 0.0 0.0 0.0 6 O dyz 0.0 1.7 0.0 0.0 0.0 0.0 6 O dx2y2 0.0 0.5 0.0 0.0 0.0 0.0 7 O dz2 0.1 0.2 0.0 0.1 0.0 0.0 7 O dxz 0.0 0.0 0.0 0.2 0.0 0.0 7 O dyz 0.0 0.2 0.0 0.0 0.0 0.0 11 C s 0.3 0.0 0.9 0.0 0.0 0.0 11 C py 0.0 0.0 0.1 0.0 0.2 0.0 11 C dz2 0.4 0.0 0.9 0.0 0.1 0.0 11 C dx2y2 1.4 0.1 3.4 0.0 0.0 0.1 11 C dxy 0.1 0.0 0.0 0.0 0.0 0.1 12 C s 0.2 0.0 0.6 0.0 0.0 0.0 12 C dz2 0.2 0.0 1.2 0.0 0.0 0.0 12 C dx2y2 0.4 0.0 4.3 0.0 0.0 0.3 12 C dxy 0.2 0.0 0.0 0.0 0.0 0.5 13 C s 0.8 0.0 0.0 0.0 0.0 1.5 13 C px 0.1 0.0 0.1 0.0 0.0 1.4 13 C py 0.1 0.0 0.5 0.0 0.0 0.9 13 C dz2 1.1 0.0 0.0 0.0 0.0 2.5 13 C dxz 0.5 0.0 0.2 0.0 0.0 0.0 13 C dx2y2 1.0 0.0 5.5 0.0 0.0 4.2 13 C dxy 1.1 0.0 0.9 0.0 0.1 6.5 14 C s 0.8 0.0 0.8 0.4 1.9 0.0 14 C px 0.1 0.0 0.2 0.1 0.6 0.0 14 C py 0.0 0.0 0.0 0.1 0.3 0.0 14 C dz2 1.6 0.0 1.6 0.5 2.4 0.0 14 C dxz 0.1 0.0 0.2 0.1 0.7 0.0 14 C dx2y2 0.5 0.0 0.3 1.2 5.6 0.1 14 C dxy 0.4 0.0 0.3 0.1 0.9 0.1 15 O s 0.4 0.0 0.4 0.6 3.1 0.0 15 O px 0.1 0.0 0.2 0.3 1.5 0.0 15 O dz2 0.9 0.0 1.2 1.6 7.8 0.1 15 O dxz 0.3 0.0 0.3 0.7 3.4 0.0 15 O dx2y2 2.2 0.0 3.2 5.3 23.8 0.0 15 O dxy 0.2 0.0 0.6 0.6 3.7 0.0 16 O s 0.1 0.0 0.0 0.0 0.0 5.0 16 O px 0.0 0.0 0.1 0.0 0.0 2.0 16 O py 0.1 0.0 0.1 0.0 0.0 0.7 16 O dz2 0.5 0.0 0.0 0.0 0.1 14.7 16 O dyz 0.1 0.0 0.0 0.0 0.0 0.0 16 O dx2y2 0.3 0.0 4.7 0.0 0.1 10.7 16 O dxy 2.5 0.0 1.9 0.0 0.4 38.6 17 O s 1.9 0.0 1.8 0.0 0.0 0.0 17 O px 0.2 0.0 0.5 0.1 0.7 0.0 17 O py 0.2 0.0 0.1 0.1 0.3 0.0 17 O dz2 12.3 0.1 11.6 0.0 0.0 0.0 17 O dxz 1.6 0.0 1.7 0.1 0.7 0.0 17 O dyz 0.0 0.0 0.1 0.0 0.0 0.0 17 O dx2y2 7.8 0.1 9.8 3.1 16.3 0.5 17 O dxy 1.1 0.0 0.0 0.6 3.7 0.1 18 O s 2.9 0.0 1.3 0.0 0.0 0.1 18 O pz 0.3 0.0 0.3 0.0 0.0 0.2 18 O py 0.0 0.0 0.1 0.0 0.0 0.1 18 O dz2 2.4 0.0 3.3 0.0 0.0 3.8 18 O dxz 10.7 0.0 5.8 0.0 0.0 0.7 18 O dyz 3.7 0.0 1.9 0.0 0.0 0.3 18 O dx2y2 3.6 0.0 0.0 0.0 0.0 1.9 18 O dxy 18.0 0.0 14.4 0.0 0.0 0.3 19 C px 0.6 0.0 0.9 0.1 0.6 0.0 19 C dz2 1.1 0.0 1.2 0.1 0.3 0.0 19 C dxz 0.4 0.0 0.5 0.0 0.1 0.0 19 C dyz 0.1 0.0 0.1 0.0 0.2 0.0 19 C dx2y2 0.9 0.0 1.8 0.2 1.1 0.0 19 C dxy 1.6 0.0 1.7 0.3 1.7 0.0 20 C pz 0.7 0.0 0.5 0.0 0.0 0.2 20 C dz2 5.4 0.0 3.4 0.0 0.0 0.7 20 C dxz 0.1 0.0 0.2 0.0 0.0 0.2 20 C dyz 0.0 0.0 0.0 0.0 0.0 0.2 21 H s 0.0 0.1 0.0 0.0 0.0 0.0 21 H py 0.0 0.1 0.0 0.0 0.0 0.0 22 H s 0.0 0.1 0.0 9.6 1.9 0.0 22 H pz 0.0 0.3 0.0 8.0 1.5 0.0 22 H px 0.0 0.0 0.0 2.5 0.5 0.0 22 H py 0.0 0.1 0.0 1.4 0.3 0.0 23 H s 0.0 0.4 0.0 0.1 0.0 0.0 23 H pz 0.0 0.5 0.0 0.0 0.0 0.0 23 H py 0.1 0.5 0.0 0.1 0.0 0.0 24 H s 0.0 0.4 0.0 0.1 0.0 0.0 24 H pz 0.0 0.7 0.0 0.4 0.0 0.0 25 H s 0.0 0.0 0.0 0.1 0.1 0.0 25 H px 0.0 0.0 0.0 0.1 0.1 0.0 27 H s 0.0 0.2 0.0 0.0 0.0 0.0 27 H px 0.0 0.1 0.0 0.0 0.0 0.0 27 H py 0.0 0.3 0.0 0.0 0.0 0.0 36 H s 0.1 0.0 0.1 0.0 0.2 0.0 36 H py 0.1 0.0 0.1 0.0 0.1 0.0 37 H px 0.1 0.0 0.1 0.0 0.0 0.0 38 H pz 0.2 0.0 0.1 0.0 0.0 0.0 39 H s 0.1 0.0 0.1 0.0 0.0 0.0 39 H pz 0.2 0.0 0.1 0.0 0.0 0.0 396 397 3.36577 3.42532 0.00000 0.00000 -------- -------- 11 C s 0.0 0.6 11 C py 0.0 0.1 11 C dz2 0.0 1.6 11 C dyz 0.0 0.1 11 C dx2y2 0.0 3.9 12 C s 0.0 0.4 12 C py 0.0 0.1 12 C dz2 0.0 0.5 12 C dx2y2 0.0 1.6 12 C dxy 0.3 0.0 13 C s 1.0 0.0 13 C px 2.0 0.1 13 C py 0.3 0.1 13 C dz2 1.3 0.0 13 C dx2y2 0.9 0.6 13 C dxy 7.4 0.2 14 C s 0.0 0.7 14 C px 0.0 1.9 14 C py 0.0 0.3 14 C dz2 0.0 1.1 14 C dyz 0.0 0.3 14 C dx2y2 0.3 8.3 14 C dxy 0.1 7.9 15 O s 0.1 1.6 15 O px 0.0 0.9 15 O dz2 0.1 1.8 15 O dxz 0.0 1.0 15 O dx2y2 0.3 10.6 15 O dxy 0.0 0.1 16 O s 0.2 0.0 16 O px 0.1 0.0 16 O dz2 0.4 0.0 16 O dx2y2 2.0 0.2 16 O dxy 0.9 0.0 17 O s 0.0 0.6 17 O px 0.1 3.2 17 O py 0.0 0.6 17 O dz2 0.0 1.5 17 O dxz 0.0 0.1 17 O dyz 0.0 0.4 17 O dx2y2 0.1 6.5 17 O dxy 0.9 33.6 18 O s 0.3 0.0 18 O pz 1.5 0.0 18 O px 3.0 0.1 18 O py 0.9 0.0 18 O dz2 39.8 0.7 18 O dxz 3.9 0.0 18 O dyz 1.5 0.0 18 O dx2y2 5.9 0.0 18 O dxy 13.7 0.7 19 C s 0.0 0.2 19 C px 0.0 0.7 19 C dz2 0.0 0.3 19 C dxz 0.0 0.3 19 C dx2y2 0.1 2.7 20 C s 0.4 0.0 20 C pz 1.3 0.0 20 C px 0.4 0.0 20 C dz2 4.1 0.1 20 C dxz 2.3 0.0 20 C dyz 0.7 0.0 36 H px 0.0 0.1 40 H s 0.2 0.0 40 H pz 0.1 0.0 40 H px 0.3 0.0 ***************************** * 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 6.0583 6.0000 -0.0583 4.1597 4.1597 -0.0000 1 C 6.0876 6.0000 -0.0876 3.7583 3.7583 -0.0000 2 N 7.2073 7.0000 -0.2073 3.1065 3.1065 -0.0000 3 C 5.9636 6.0000 0.0364 3.9345 3.9345 -0.0000 4 C 5.9812 6.0000 0.0188 3.8800 3.8800 -0.0000 5 S 15.1650 16.0000 0.8350 4.4019 4.4019 -0.0000 6 O 8.4901 8.0000 -0.4901 1.7337 1.7337 0.0000 7 O 8.5184 8.0000 -0.5184 1.7677 1.7677 0.0000 8 N 7.4447 7.0000 -0.4447 2.9684 2.9684 -0.0000 9 C 5.9608 6.0000 0.0392 3.8414 3.8414 0.0000 10 C 5.9428 6.0000 0.0572 3.8483 3.8483 -0.0000 11 C 5.9776 6.0000 0.0224 3.8219 3.8219 -0.0000 12 C 6.0223 6.0000 -0.0223 3.6759 3.6759 0.0000 13 C 5.7342 6.0000 0.2658 4.0187 4.0187 0.0000 14 C 5.6326 6.0000 0.3674 3.8640 3.8640 0.0000 15 O 8.3131 8.0000 -0.3131 2.1830 2.1830 0.0000 16 O 8.2893 8.0000 -0.2893 2.1351 2.1351 0.0000 17 O 8.3073 8.0000 -0.3073 2.2197 2.2197 -0.0000 18 O 8.3756 8.0000 -0.3756 2.0620 2.0620 -0.0000 19 C 5.9046 6.0000 0.0954 3.8107 3.8107 -0.0000 20 C 5.8597 6.0000 0.1403 3.8520 3.8520 -0.0000 21 H 0.9264 1.0000 0.0736 0.9976 0.9976 0.0000 22 H 0.8650 1.0000 0.1350 0.9828 0.9828 0.0000 23 H 0.9483 1.0000 0.0517 0.9958 0.9958 -0.0000 24 H 0.9416 1.0000 0.0584 1.0125 1.0125 0.0000 25 H 0.9907 1.0000 0.0093 0.9759 0.9759 0.0000 26 H 0.9219 1.0000 0.0781 0.9936 0.9936 0.0000 27 H 0.9503 1.0000 0.0497 0.9905 0.9905 0.0000 28 H 0.9606 1.0000 0.0394 0.9981 0.9981 0.0000 29 H 0.9151 1.0000 0.0849 1.0490 1.0490 -0.0000 30 H 0.9525 1.0000 0.0475 0.9900 0.9900 0.0000 31 H 0.9618 1.0000 0.0382 0.9848 0.9848 0.0000 32 H 0.9670 1.0000 0.0330 0.9906 0.9906 -0.0000 33 H 0.9252 1.0000 0.0748 1.0571 1.0571 0.0000 34 H 0.9524 1.0000 0.0476 0.9802 0.9802 -0.0000 35 H 0.9294 1.0000 0.0706 0.9791 0.9791 -0.0000 36 H 0.9214 1.0000 0.0786 0.9843 0.9843 -0.0000 37 H 0.8968 1.0000 0.1032 0.9983 0.9983 -0.0000 38 H 0.9539 1.0000 0.0461 0.9891 0.9891 -0.0000 39 H 0.9444 1.0000 0.0556 0.9843 0.9843 -0.0000 40 H 0.9391 1.0000 0.0609 0.9824 0.9824 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.7382 B( 0-C , 2-N ) : 1.1542 B( 0-C , 4-C ) : 1.0380 B( 1-C , 5-S ) : 0.8763 B( 1-C , 21-H ) : 0.9275 B( 2-N , 3-C ) : 0.9937 B( 2-N , 22-H ) : 0.9209 B( 3-C , 23-H ) : 0.9641 B( 3-C , 24-H ) : 0.9599 B( 3-C , 25-H ) : 0.9600 B( 4-C , 26-H ) : 0.9392 B( 4-C , 27-H ) : 0.9519 B( 4-C , 28-H ) : 0.9527 B( 5-S , 6-O ) : 1.2862 B( 5-S , 7-O ) : 1.2501 B( 5-S , 8-N ) : 0.8889 B( 6-O , 7-O ) : 0.1532 B( 8-N , 9-C ) : 0.9336 B( 8-N , 10-C ) : 0.9376 B( 9-C , 29-H ) : 0.9332 B( 9-C , 30-H ) : 0.9652 B( 9-C , 31-H ) : 0.9723 B( 10-C , 32-H ) : 0.9630 B( 10-C , 33-H ) : 0.9323 B( 10-C , 34-H ) : 0.9724 B( 11-C , 12-C ) : 2.3291 B( 11-C , 14-C ) : 1.0253 B( 11-C , 15-O ) : 0.1641 B( 11-C , 16-O ) : 0.1499 B( 12-C , 13-C ) : 1.0217 B( 12-C , 15-O ) : 0.2426 B( 13-C , 16-O ) : 1.8299 B( 13-C , 18-O ) : 1.0419 B( 14-C , 15-O ) : 1.5522 B( 14-C , 17-O ) : 1.1629 B( 15-O , 17-O ) : 0.1158 B( 17-O , 19-C ) : 0.8644 B( 18-O , 20-C ) : 0.9007 B( 19-C , 35-H ) : 0.9722 B( 19-C , 36-H ) : 0.9743 B( 19-C , 37-H ) : 0.9618 B( 20-C , 38-H ) : 0.9637 B( 20-C , 39-H ) : 0.9695 B( 20-C , 40-H ) : 0.9753 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 3 min 49 sec Total time .... 229.949 sec Sum of individual times .... 227.730 sec ( 99.0%) Fock matrix formation .... 212.581 sec ( 92.4%) XC integration .... 21.698 sec ( 10.2% of F) Basis function eval. .... 6.623 sec ( 30.5% of XC) Density eval. .... 5.891 sec ( 27.1% of XC) XC-Functional eval. .... 0.743 sec ( 3.4% of XC) XC-Potential eval. .... 3.253 sec ( 15.0% of XC) Diagonalization .... 0.953 sec ( 0.4%) Density matrix formation .... 0.107 sec ( 0.0%) Population analysis .... 1.898 sec ( 0.8%) Initial guess .... 0.918 sec ( 0.4%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.194 sec ( 0.5%) Grid generation .... 10.079 sec ( 4.4%) Maximum memory used throughout the entire SCF-calculation: 169.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- The B3LYP functional is recognized Active option DFTDOPT ... 4 C6 coefficients used: 2 C6 for element 1 Z=1 CN= 0.911800 C6(AA)= 3.026700 Z=1 CN= 0.000000 C6(AA)= 7.591600 5 C6 for element 6 Z=6 CN= 0.000000 C6(AA)= 49.113000 Z=6 CN= 0.986800 C6(AA)= 43.245200 Z=6 CN= 1.998500 C6(AA)= 29.360200 Z=6 CN= 2.998700 C6(AA)= 25.780900 Z=6 CN= 3.984400 C6(AA)= 18.206700 4 C6 for element 7 Z=7 CN= 0.000000 C6(AA)= 25.268500 Z=7 CN= 0.994400 C6(AA)= 22.124100 Z=7 CN= 2.014300 C6(AA)= 19.676800 Z=7 CN= 2.990300 C6(AA)= 15.581700 3 C6 for element 8 Z=8 CN= 0.000000 C6(AA)= 15.505900 Z=8 CN= 0.992500 C6(AA)= 12.816100 Z=8 CN= 1.988700 C6(AA)= 10.370800 3 C6 for element 16 Z=16 CN= 0.000000 C6(AA)= 134.006600 Z=16 CN= 0.994800 C6(AA)= 130.996500 Z=16 CN= 1.990300 C6(AA)= 125.810900 # XYZ [au] r0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au] 1 -0.83828 -0.05897 -0.00000 c 1.455 3.115 25.4 734.5 26022.0 2 1.68200 -1.51406 -0.00000 c 1.455 3.017 25.6 741.6 26272.5 3 -0.83828 2.71892 -0.00000 n 1.311 3.038 15.6 345.0 9323.7 4 -2.14780 3.64489 2.26814 c 1.455 4.023 18.3 529.5 18758.0 5 -3.35857 -1.51406 -0.00000 c 1.455 3.980 18.3 530.6 18797.9 6 4.62779 0.18669 -0.00000 s 1.655 4.389 125.8 6163.6 369905.3 7 4.23011 3.09279 -1.56785 o 1.241 0.997 12.8 258.6 6391.9 8 5.58790 0.74101 3.13571 o 1.241 0.994 12.8 258.6 6392.7 9 6.90619 -1.58013 -1.54113 n 1.311 3.015 15.7 345.3 9330.5 10 8.11009 -3.31518 0.26358 c 1.455 4.184 18.2 527.4 18684.7 11 8.82524 0.11747 -2.61451 c 1.455 4.184 18.2 527.4 18684.9 12 0.32315 3.77920 8.14832 c 1.455 2.142 29.2 845.1 29941.0 13 0.32315 0.86902 8.14832 c 1.455 2.008 29.5 852.4 30200.9 14 0.32315 -2.04116 8.14832 c 1.455 2.997 25.7 742.7 26311.6 15 0.81088 6.68937 7.81470 c 1.455 2.992 25.7 742.9 26319.2 16 -1.97316 6.92162 8.29440 o 1.241 1.132 12.7 256.1 6331.0 17 2.77798 -3.45846 8.14832 o 1.241 0.987 12.8 258.7 6395.4 18 2.41733 9.01795 7.63575 o 1.241 1.958 10.4 210.4 5200.5 19 -2.13167 -3.45846 8.14832 o 1.241 1.964 10.4 210.3 5199.2 20 5.10924 8.27377 7.15127 c 1.455 3.974 18.4 530.8 18805.6 21 -2.94995 -3.93089 10.82080 c 1.455 3.974 18.4 530.8 18804.7 22 1.68200 -3.66835 -0.00000 h 1.091 0.993 3.1 37.4 553.8 23 -1.79147 3.39292 -1.65096 h 1.091 1.003 3.1 37.3 553.0 24 -1.31367 5.54262 2.85447 h 1.091 0.987 3.1 37.4 554.4 25 -1.89999 2.22588 3.87001 h 1.091 0.989 3.1 37.4 554.1 26 -4.24528 3.88425 1.83893 h 1.091 0.987 3.1 37.4 554.4 27 -3.98046 -1.87311 2.03108 h 1.091 0.987 3.1 37.4 554.3 28 -3.10098 -3.39642 -1.01554 h 1.091 0.987 3.1 37.4 554.3 29 -4.85995 -0.34980 -1.01554 h 1.091 0.987 3.1 37.4 554.3 30 8.06929 -2.44418 2.23351 h 1.091 0.995 3.1 37.4 553.7 31 10.15291 -3.66116 -0.32645 h 1.091 0.988 3.1 37.4 554.3 32 7.04168 -5.18577 0.28324 h 1.091 0.987 3.1 37.4 554.3 33 10.71545 -0.22850 -1.64068 h 1.091 0.989 3.1 37.4 554.2 34 8.22463 2.16385 -2.31027 h 1.091 0.998 3.1 37.4 553.4 35 9.02386 -0.26643 -4.72499 h 1.091 0.987 3.1 37.4 554.4 36 6.05231 7.73810 9.01263 h 1.091 0.985 3.1 37.5 554.6 37 6.16312 9.92925 6.26263 h 1.091 0.984 3.1 37.5 554.6 38 5.15815 6.58839 5.81036 h 1.091 0.985 3.1 37.4 554.5 39 -2.68343 -2.13565 11.98142 h 1.091 0.985 3.1 37.4 554.5 40 -1.76083 -5.51581 11.66637 h 1.091 0.985 3.1 37.5 554.6 41 -5.02748 -4.50026 10.84569 h 1.091 0.984 3.1 37.5 554.6 molecular C6(AA) [au] = 17205.789395 DFT-D V3 parameters s6 scaling factor : 1.0000 a1 scaling factor : 0.3981 s8 scaling factor : 1.9889 a2 scaling factor : 4.4211 ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000 Edisp/kcal,au: -43.489106932389 -0.069304295936 E6 /kcal : -21.018818822 E8 /kcal : -22.470288110 % E8 : 51.668773390 ------------------------- ---------------- Dispersion correction -0.069304296 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1426.149429062013 ------------------------- -------------------- ************************************************************ * Program running with 16 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=188 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 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 ... 41 Basis set dimensions ... 398 Integral neglect threshold ... 1.0e-12 Integral primitive cutoff ... 1.0e-14 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) ==>> SHARK/Split-RI-JK/Grad: DoJ=1 DoX=1 ScalHFX= 0.20 UseGC=0 FockFlag=1 SHARK-RIJK-Gradient ... InCore -> Making Gradient pre-screening matrices - done ( 0.1 sec) -> Laux=0 : 0.429 sec done= 5824170 skipped= 291104 prim-skipped= 0 -> Laux=1 : 0.429 sec done= 3334683 skipped= 177444 prim-skipped= 0 -> Laux=2 : 0.565 sec done= 2849682 skipped= 142456 prim-skipped= 0 -> Laux=3 : 0.148 sec done= 541804 skipped= 24378 prim-skipped= 0 Phase 1 of RIJK Gradient done in 1.6 sec -> Solving linear equations - ok ( 0.2 sec) All linear equation solutions done in 11.2 sec 2-index derivative integral terms done in 0.1 sec -> Laux=0 : 0.605 sec done= 5925823 skipped= 223661 prim-skipped= 0 -> Laux=1 : 0.691 sec done= 3392664 skipped= 139744 prim-skipped= 0 -> Laux=2 : 1.051 sec done= 2896509 skipped= 107327 prim-skipped= 0 -> Laux=3 : 0.306 sec done= 550081 skipped= 17167 prim-skipped= 0 PHASE 2 DONE 3-index derivative integral terms done in 2.8 sec SHARK RIJK Gradient timings Gradient prescreening matrices ... 0.1 sec Linear equation solutions ... 11.2 sec 2-index integral derivatives ... 0.1 sec First 3-index pass (trafo) ... 1.6 sec Second 3-index pass (gradient) ... 2.8 sec --------- Total time ... 18.0 sec Exchange-correlation gradient ... done Dispersion correction ... The B3LYP functional is recognized Active option DFTDOPT ... 4 molecular C6(AA) [au] = 17205.789395 doing analytical gradient O(N^2) ... ------------------- Dispersion Gradient ------------------- 1 : -0.000518723 -0.000186153 -0.000365804 2 : -0.000182802 -0.000536710 -0.000349959 3 : -0.000447952 0.000480438 -0.000293478 4 : -0.000582295 0.000484813 -0.000327600 5 : -0.000563889 -0.000444669 -0.000264725 6 : 0.000546544 0.000142252 -0.000259049 7 : 0.000206668 0.000596617 -0.000363474 8 : 0.000461343 0.000159002 0.000403360 9 : 0.000383763 -0.000178673 -0.000238947 10 : 0.000455794 -0.000490456 0.000100661 11 : 0.000469508 0.000124871 -0.000418283 12 : -0.000273973 0.000341053 0.000694261 13 : 0.000156043 -0.000141034 0.000625093 14 : 0.000147194 -0.000425261 0.000399818 15 : -0.000120432 0.000481946 0.000412748 16 : -0.000176897 0.000211409 0.000310372 17 : 0.000323680 -0.000292969 0.000171699 18 : 0.000121500 0.000280882 0.000060265 19 : -0.000132263 -0.000262422 0.000189081 20 : 0.000338920 0.000301089 0.000033522 21 : -0.000277156 -0.000247513 0.000242248 22 : -0.000121247 -0.000298027 -0.000079779 23 : -0.000181858 0.000272964 -0.000224961 24 : -0.000222113 0.000232498 -0.000203146 25 : -0.000291586 0.000216950 -0.000039698 26 : -0.000203517 0.000254164 0.000006559 27 : -0.000344314 -0.000254257 -0.000088989 28 : -0.000223827 -0.000191441 -0.000087529 29 : -0.000275422 -0.000173003 -0.000138916 30 : 0.000213954 -0.000198750 0.000197699 31 : 0.000233501 -0.000237434 0.000043259 32 : 0.000183067 -0.000412803 0.000047446 33 : 0.000330168 0.000049277 -0.000144723 34 : 0.000185039 0.000204200 -0.000206637 35 : 0.000210137 0.000049789 -0.000320642 36 : 0.000192741 0.000090327 0.000048372 37 : 0.000118755 0.000087059 -0.000017689 38 : 0.000251865 0.000219615 0.000027325 39 : -0.000161165 -0.000101070 0.000199743 40 : -0.000105260 -0.000134396 0.000141297 41 : -0.000123494 -0.000074170 0.000079198 |G| = 0.030490846 done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.091236400 0.027963252 0.011248650 2 C : 0.090979535 -0.039760664 0.007267100 3 N : 0.016940575 0.034848277 0.014890550 4 C : 0.010404383 -0.006109401 -0.006012890 5 C : -0.007671144 0.004007539 0.001903505 6 S : 0.001135912 -0.144604556 -0.067735006 7 O : -0.020469484 0.113854517 -0.046856356 8 O : 0.036849546 0.026848103 0.109487538 9 N : -0.003127601 -0.000176786 -0.007395332 10 C : -0.001691303 0.027615741 -0.018303999 11 C : -0.013713576 -0.022761145 0.015778783 12 C : -0.047414289 0.162738027 0.014349737 13 C : -0.010921539 -0.163559565 0.002581682 14 C : -0.095038784 0.057818035 -0.002878787 15 C : 0.158464168 -0.005014433 -0.043382899 16 O : -0.153910607 -0.013712084 0.029019306 17 O : 0.171241966 -0.097477890 -0.000366830 18 O : 0.027139801 0.112371464 0.001882878 19 O : -0.059864348 -0.039048472 -0.028047273 20 C : -0.008556417 0.007364047 0.002002270 21 C : -0.006130907 -0.002046294 0.002393068 22 H : -0.004490385 -0.029288418 -0.001269021 23 H : -0.020349242 0.013872057 -0.026652723 24 H : 0.010724355 0.020273600 0.004027746 25 H : 0.003133333 -0.021008662 0.017241366 26 H : -0.016643229 -0.000637662 -0.013412824 27 H : -0.003606365 -0.002904160 0.020836947 28 H : 0.005811221 -0.019006879 -0.013481960 29 H : -0.015506433 0.013050210 -0.011788808 30 H : -0.002447768 0.010274663 0.018279948 31 H : 0.026406682 -0.000884181 -0.005311570 32 H : -0.013103471 -0.017635349 -0.001946855 33 H : 0.020562564 -0.007417358 0.012328961 34 H : -0.007494389 0.021156084 0.007731866 35 H : 0.001267503 -0.005313244 -0.021943862 36 H : 0.011715960 -0.006788896 0.019611269 37 H : 0.019074179 0.015833612 -0.010976721 38 H : -0.000533605 -0.018629343 -0.013732412 39 H : 0.004434559 0.018775945 0.011616110 40 H : 0.011718639 -0.017245260 0.009895661 41 H : -0.024083594 -0.007634473 0.007121187 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000632631 0.0000269565 -0.0000670586 Norm of the cartesian gradient ... 0.5187014470 RMS gradient ... 0.0467697344 MAX gradient ... 0.1712419660 ------- TIMINGS ------- Total SCF gradient time ... 25.161 sec One electron gradient .... 0.299 sec ( 1.2%) RI-JK gradient .... 18.058 sec ( 71.8%) XC gradient .... 6.249 sec ( 24.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 239.2 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 .... 41 Number of internal coordinates .... 191 Current Energy .... -1426.149429062 Eh Current gradient norm .... 0.518701447 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 .... 0.818902263 Lowest eigenvalues of augmented Hessian: -0.335929636 0.000299454 0.000514866 0.001537519 0.001617456 Length of the computed step .... 0.700856528 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.335930 iter: 1 x= -0.613100 g= 1.447482 f(x)= 0.401200 iter: 2 x= -0.919383 g= 0.516605 f(x)= 0.158227 iter: 3 x= -1.154097 g= 0.225028 f(x)= 0.052817 iter: 4 x= -1.240867 g= 0.135201 f(x)= 0.011731 iter: 5 x= -1.249117 g= 0.114257 f(x)= 0.000943 iter: 6 x= -1.249182 g= 0.112497 f(x)= 0.000007 iter: 7 x= -1.249182 g= 0.112484 f(x)= 0.000000 iter: 8 x= -1.249182 g= 0.112484 f(x)= 0.000000 The output lambda is .... -1.249182 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0217072382 Transforming coordinates: Iter 0: RMS(Cart)= 0.0770962210 RMS(Int)= 0.6431959258 Iter 1: RMS(Cart)= 0.0025014575 RMS(Int)= 0.0005121155 Iter 2: RMS(Cart)= 0.0004617385 RMS(Int)= 0.0000438266 Iter 3: RMS(Cart)= 0.0002487159 RMS(Int)= 0.0000189162 Iter 4: RMS(Cart)= 0.0001191256 RMS(Int)= 0.0000091499 Iter 5: RMS(Cart)= 0.0000576043 RMS(Int)= 0.0000044192 Iter 6: RMS(Cart)= 0.0000278322 RMS(Int)= 0.0000021353 Iter 7: RMS(Cart)= 0.0000134483 RMS(Int)= 0.0000010318 Iter 8: RMS(Cart)= 0.0000064981 RMS(Int)= 0.0000004985 Iter 9: RMS(Cart)= 0.0000031398 RMS(Int)= 0.0000002409 Iter 10: RMS(Cart)= 0.0000015171 RMS(Int)= 0.0000001164 Iter 11: RMS(Cart)= 0.0000007331 RMS(Int)= 0.0000000562 Iter 12: RMS(Cart)= 0.0000003542 RMS(Int)= 0.0000000272 Iter 13: RMS(Cart)= 0.0000001712 RMS(Int)= 0.0000000131 Iter 14: RMS(Cart)= 0.0000000827 RMS(Int)= 0.0000000063 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0347742497 0.0000080000 NO MAX gradient 0.2296932206 0.0000300000 NO RMS step 0.0217072382 0.0001000000 NO MAX step 0.1447535365 0.0002000000 NO ........................................................ Max(Bonds) 0.0766 Max(Angles) 2.25 Max(Dihed) 0.71 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) 1.5400 0.126294 -0.0416 1.4984 2. B(N 2,C 0) 1.4700 0.038612 -0.0123 1.4577 3. B(C 3,N 2) 1.4700 -0.005908 0.0018 1.4718 4. B(C 4,C 0) 1.5400 0.020589 -0.0068 1.5332 5. B(S 5,C 1) 1.8000 0.024195 -0.0079 1.7921 6. B(O 6,S 5) 1.7600 0.124019 -0.0401 1.7199 7. B(O 7,S 5) 1.7600 0.122010 -0.0394 1.7206 8. B(N 8,S 5) 1.7300 0.002383 -0.0007 1.7293 9. B(C 9,N 8) 1.4700 -0.012859 0.0041 1.4741 10. B(C 10,N 8) 1.4700 -0.013699 0.0044 1.4744 11. B(C 11,C 3) 3.3760 -0.011778 0.0043 3.3803 12. B(C 12,C 11) 1.5400 0.229693 -0.0766 1.4634 13. B(C 13,C 12) 1.5400 0.061397 -0.0215 1.5185 14. B(C 14,C 11) 1.5714 0.088753 -0.0302 1.5412 15. B(O 15,C 14) 1.5000 0.153454 -0.0501 1.4499 16. B(O 16,C 13) 1.5000 0.197039 -0.0643 1.4357 17. B(O 17,C 14) 1.5000 0.113460 -0.0370 1.4630 18. B(O 18,C 13) 1.5000 0.087621 -0.0286 1.4714 19. B(C 19,O 17) 1.5000 0.024332 -0.0079 1.4921 20. B(C 20,O 18) 1.5000 0.034669 -0.0113 1.4887 21. B(H 21,C 1) 1.1400 0.029288 -0.0100 1.1300 22. B(H 22,N 2) 1.0700 0.035979 -0.0119 1.0581 23. B(H 23,O 15) 2.9902 0.003744 -0.0012 2.9889 24. B(H 23,C 14) 2.9192 0.022883 -0.0078 2.9115 25. B(H 23,C 11) 3.0771 -0.020473 0.0070 3.0841 26. B(H 23,C 3) 1.1400 0.036092 -0.0115 1.1285 27. B(H 24,C 3) 1.1400 0.044270 -0.0142 1.1258 28. B(H 24,C 11) 2.6805 -0.010442 0.0039 2.6844 29. B(H 24,C 12) 2.6505 -0.017482 0.0060 2.6565 30. B(H 24,O 15) 3.4143 0.002064 -0.0009 3.4134 31. B(H 24,C 13) 3.4071 0.038421 -0.0136 3.3935 32. B(H 25,C 3) 1.1400 0.018806 -0.0064 1.1336 33. B(H 26,C 4) 1.1400 0.021170 -0.0072 1.1328 34. B(H 27,C 4) 1.1400 0.023658 -0.0081 1.1319 35. B(H 28,C 4) 1.1400 0.023417 -0.0080 1.1320 36. B(H 29,C 9) 1.1400 0.020916 -0.0071 1.1329 37. B(H 30,C 9) 1.1400 0.026637 -0.0091 1.1309 38. B(H 31,C 9) 1.1400 0.021793 -0.0074 1.1326 39. B(H 32,C 10) 1.1400 0.024806 -0.0085 1.1315 40. B(H 33,C 10) 1.1400 0.023278 -0.0080 1.1320 41. B(H 34,C 10) 1.1400 0.022561 -0.0077 1.1323 42. B(H 35,C 19) 1.1400 0.023762 -0.0081 1.1319 43. B(H 36,C 19) 1.1400 0.026026 -0.0089 1.1311 44. B(H 37,O 7) 3.4102 0.007017 -0.0029 3.4073 45. B(H 37,C 19) 1.1400 0.029914 -0.0102 1.1298 46. B(H 38,C 20) 1.1400 0.022453 -0.0077 1.1323 47. B(H 39,C 20) 1.1400 0.023040 -0.0079 1.1321 48. B(H 40,C 20) 1.1400 0.025326 -0.0087 1.1313 49. A(C 1,C 0,C 4) 120.00 0.015872 -0.55 119.45 50. A(C 1,C 0,N 2) 120.00 -0.018475 0.63 120.63 51. A(N 2,C 0,C 4) 120.00 0.002603 -0.08 119.92 52. A(S 5,C 1,H 21) 120.00 0.016300 -0.57 119.43 53. A(C 0,C 1,H 21) 120.00 0.006627 -0.23 119.77 54. A(C 0,C 1,S 5) 120.00 -0.022928 0.80 120.80 55. A(C 0,N 2,H 22) 109.47 0.008016 -0.30 109.17 56. A(C 0,N 2,C 3) 109.47 -0.009179 0.32 109.80 57. A(C 3,N 2,H 22) 109.47 -0.001160 0.06 109.53 58. A(H 23,C 3,H 25) 109.47 0.003689 -0.14 109.33 59. A(N 2,C 3,C 11) 125.24 0.001516 -0.08 125.16 60. A(N 2,C 3,H 23) 109.47 -0.000791 0.05 109.52 61. A(H 23,C 3,H 24) 109.47 0.008657 -0.31 109.16 62. A(N 2,C 3,H 24) 109.47 -0.004977 0.14 109.62 63. A(C 11,C 3,H 25) 123.95 0.008464 -0.32 123.63 64. A(C 11,C 3,H 24) 44.27 0.011563 -0.40 43.87 65. A(H 24,C 3,H 25) 109.47 0.002475 -0.10 109.37 66. A(N 2,C 3,H 25) 109.47 -0.009053 0.36 109.83 67. A(C 11,C 3,H 23) 65.21 -0.002865 0.09 65.30 68. A(H 27,C 4,H 28) 109.47 0.001494 -0.05 109.42 69. A(C 0,C 4,H 28) 109.47 -0.000054 0.00 109.47 70. A(H 26,C 4,H 28) 109.47 0.002519 -0.10 109.37 71. A(H 26,C 4,H 27) 109.47 0.003754 -0.14 109.33 72. A(C 0,C 4,H 26) 109.47 -0.002533 0.09 109.56 73. A(C 0,C 4,H 27) 109.47 -0.005180 0.19 109.66 74. A(C 1,S 5,O 7) 109.47 0.000555 -0.04 109.43 75. A(O 7,S 5,N 8) 109.47 -0.006735 0.21 109.68 76. A(C 1,S 5,O 6) 109.47 -0.017938 0.65 110.12 77. A(O 6,S 5,N 8) 109.47 0.005446 -0.22 109.25 78. A(C 1,S 5,N 8) 109.47 0.029134 -1.06 108.41 79. A(O 6,S 5,O 7) 109.47 -0.010463 0.47 109.94 80. A(C 9,N 8,C 10) 109.47 -0.018484 0.73 110.20 81. A(S 5,N 8,C 10) 109.47 0.007432 -0.27 109.20 82. A(S 5,N 8,C 9) 109.47 0.002724 -0.09 109.38 83. A(H 30,C 9,H 31) 109.47 0.003642 -0.14 109.33 84. A(H 29,C 9,H 31) 109.47 0.002773 -0.10 109.37 85. A(N 8,C 9,H 31) 109.47 -0.004089 0.15 109.62 86. A(H 29,C 9,H 30) 109.47 0.000555 -0.02 109.45 87. A(N 8,C 9,H 30) 109.47 0.001337 -0.05 109.42 88. A(N 8,C 9,H 29) 109.47 -0.004219 0.16 109.63 89. A(H 33,C 10,H 34) 109.47 0.003944 -0.15 109.32 90. A(H 32,C 10,H 34) 109.47 0.002138 -0.08 109.39 91. A(H 32,C 10,H 33) 109.47 0.002793 -0.10 109.37 92. A(N 8,C 10,H 33) 109.47 -0.003476 0.13 109.60 93. A(N 8,C 10,H 32) 109.47 -0.005212 0.20 109.67 94. A(N 8,C 10,H 34) 109.47 -0.000186 0.01 109.48 95. A(C 3,C 11,C 14) 88.89 0.015776 -0.57 88.33 96. A(C 12,C 11,C 14) 168.52 -0.006753 0.23 168.75 97. A(C 3,C 11,C 12) 88.79 -0.014830 0.54 89.33 98. L(C 11,C 12,C 13,C 3, 1) 180.00 -0.018177 0.65 180.65 99. L(C 11,C 12,C 13,C 3, 2) 180.00 -0.009625 0.32 180.32 100. A(O 16,C 13,O 18) 120.00 -0.001657 0.06 120.06 101. A(C 12,C 13,O 18) 120.00 0.006724 -0.24 119.76 102. A(C 12,C 13,O 16) 120.00 -0.005066 0.18 120.18 103. A(O 15,C 14,O 17) 120.00 0.018367 -0.64 119.36 104. A(C 11,C 14,O 17) 154.85 0.046143 -1.67 153.19 105. A(C 11,C 14,O 15) 84.26 -0.062736 2.25 86.51 106. A(C 14,O 17,C 19) 109.47 -0.023985 0.84 110.31 107. A(C 13,O 18,C 20) 109.47 -0.001290 0.05 109.52 108. A(H 36,C 19,H 37) 109.47 -0.002170 0.08 109.55 109. A(H 35,C 19,H 37) 109.47 -0.003153 0.13 109.60 110. A(O 17,C 19,H 37) 109.47 -0.004093 0.15 109.62 111. A(H 35,C 19,H 36) 109.47 -0.004008 0.14 109.61 112. A(O 17,C 19,H 36) 109.47 0.013266 -0.49 108.98 113. A(O 17,C 19,H 35) 109.47 0.000158 -0.01 109.47 114. A(O 18,C 20,H 40) 109.47 0.011754 -0.44 109.03 115. A(H 38,C 20,H 39) 109.47 -0.001468 0.06 109.53 116. A(O 18,C 20,H 39) 109.47 -0.000208 0.01 109.48 117. A(O 18,C 20,H 38) 109.47 -0.003897 0.14 109.62 118. A(H 39,C 20,H 40) 109.47 -0.004161 0.15 109.62 119. A(H 38,C 20,H 40) 109.47 -0.002020 0.07 109.54 120. D(S 5,C 1,C 0,C 4) 180.00 -0.001771 0.08 180.08 121. D(H 21,C 1,C 0,N 2) 180.00 0.001396 -0.07 179.93 122. D(H 21,C 1,C 0,C 4) 0.00 0.000202 -0.01 -0.01 123. D(S 5,C 1,C 0,N 2) 0.00 -0.000577 0.02 0.02 124. D(C 3,N 2,C 0,C 4) 60.00 0.000844 -0.04 59.96 125. D(C 3,N 2,C 0,C 1) -120.00 -0.000350 0.02 -119.98 126. D(H 22,N 2,C 0,C 4) -60.00 0.002976 -0.12 -60.12 127. D(H 22,N 2,C 0,C 1) 120.00 0.001782 -0.07 119.93 128. D(H 25,C 3,N 2,H 22) 30.00 -0.001558 0.09 30.09 129. D(H 25,C 3,N 2,C 0) -90.00 -0.005045 0.22 -89.78 130. D(H 24,C 3,N 2,H 22) 150.00 -0.007118 0.27 150.27 131. D(C 11,C 3,N 2,H 22) -162.85 0.003754 -0.12 -162.97 132. D(H 24,C 3,N 2,C 0) 30.00 -0.010605 0.41 30.41 133. D(C 11,C 3,N 2,C 0) 77.15 0.000267 0.01 77.16 134. D(H 23,C 3,N 2,C 0) 150.00 -0.003535 0.15 150.15 135. D(H 23,C 3,N 2,H 22) -90.00 -0.000048 0.01 -89.99 136. D(H 28,C 4,C 0,N 2) 30.00 -0.000323 0.02 30.02 137. D(H 27,C 4,C 0,N 2) 150.00 -0.001698 0.08 150.08 138. D(H 27,C 4,C 0,C 1) -30.00 -0.000504 0.02 -29.98 139. D(H 26,C 4,C 0,N 2) -90.00 -0.001824 0.08 -89.92 140. D(H 28,C 4,C 0,C 1) -150.00 0.000871 -0.04 -150.04 141. D(H 26,C 4,C 0,C 1) 90.00 -0.000630 0.02 90.02 142. D(N 8,S 5,C 1,H 21) 30.00 -0.001454 0.04 30.04 143. D(O 7,S 5,C 1,H 21) -90.00 -0.011387 0.46 -89.54 144. D(O 7,S 5,C 1,C 0) 90.00 -0.009414 0.37 90.37 145. D(O 6,S 5,C 1,H 21) 150.00 0.012072 -0.48 149.52 146. D(N 8,S 5,C 1,C 0) -150.00 0.000519 -0.05 -150.05 147. D(O 6,S 5,C 1,C 0) -30.00 0.014045 -0.57 -30.57 148. D(C 9,N 8,S 5,O 7) 33.10 0.001104 -0.04 33.06 149. D(C 9,N 8,S 5,O 6) 153.10 -0.012500 0.52 153.62 150. D(C 9,N 8,S 5,C 1) -86.90 -0.013293 0.53 -86.37 151. D(C 10,N 8,S 5,O 7) -86.90 0.017523 -0.71 -87.61 152. D(C 10,N 8,S 5,O 6) 33.10 0.003919 -0.15 32.95 153. D(C 10,N 8,S 5,C 1) 153.10 0.003125 -0.14 152.96 154. D(H 31,C 9,N 8,C 10) -149.47 -0.000167 0.02 -149.45 155. D(H 31,C 9,N 8,S 5) 90.53 0.000382 -0.04 90.49 156. D(H 30,C 9,N 8,C 10) -29.47 0.002609 -0.09 -29.56 157. D(H 30,C 9,N 8,S 5) -149.47 0.003158 -0.16 -149.63 158. D(H 29,C 9,N 8,C 10) 90.53 0.001524 -0.05 90.48 159. D(H 29,C 9,N 8,S 5) -29.47 0.002073 -0.11 -29.58 160. D(H 34,C 10,N 8,C 9) 114.89 0.002114 -0.11 114.78 161. D(H 34,C 10,N 8,S 5) -125.11 -0.001318 0.06 -125.05 162. D(H 33,C 10,N 8,C 9) -125.11 0.004702 -0.22 -125.33 163. D(H 33,C 10,N 8,S 5) -5.11 0.001270 -0.04 -5.16 164. D(H 32,C 10,N 8,C 9) -5.11 0.002802 -0.14 -5.25 165. D(H 32,C 10,N 8,S 5) 114.89 -0.000630 0.03 114.92 166. D(C 14,C 11,C 3,H 25) -92.72 -0.006409 0.25 -92.47 167. D(C 14,C 11,C 3,H 24) -176.13 -0.010274 0.38 -175.75 168. D(C 14,C 11,C 3,H 23) 4.84 -0.006707 0.25 5.09 169. D(C 14,C 11,C 3,N 2) 101.92 -0.010168 0.40 102.32 170. D(C 12,C 11,C 3,H 25) 98.52 0.000682 0.01 98.53 171. D(C 12,C 11,C 3,H 24) 15.11 -0.003183 0.14 15.25 172. D(C 12,C 11,C 3,H 23) -163.91 0.000385 0.01 -163.91 173. D(C 12,C 11,C 3,N 2) -66.84 -0.003077 0.16 -66.68 174. D(O 18,C 13,C 11,C 3) -67.21 -0.016073 0.63 -66.58 175. D(O 18,C 13,C 11,C 14) -145.63 0.012275 -0.42 -146.05 176. D(O 16,C 13,C 11,C 3) 112.79 -0.017478 0.66 113.45 177. D(O 16,C 13,C 11,C 14) 34.37 0.010870 -0.39 33.98 178. D(O 17,C 14,C 11,C 3) -117.49 -0.007452 0.27 -117.22 179. D(O 17,C 14,C 11,C 12) -39.08 0.002800 -0.06 -39.14 180. D(O 15,C 14,C 11,C 3) 76.95 -0.010023 0.35 77.30 181. D(O 15,C 14,C 11,C 12) 155.36 0.000229 0.02 155.38 182. D(C 19,O 17,C 14,C 11) 16.64 -0.000393 0.01 16.65 183. D(C 19,O 17,C 14,O 15) -180.00 0.001308 -0.04 -180.04 184. D(C 20,O 18,C 13,O 16) 90.00 -0.005708 0.22 90.22 185. D(C 20,O 18,C 13,C 12) -90.00 0.003549 -0.13 -90.13 186. D(H 37,C 19,O 17,C 14) 37.88 -0.004397 0.18 38.06 187. D(H 36,C 19,O 17,C 14) 157.88 -0.001437 0.06 157.94 188. D(H 35,C 19,O 17,C 14) -82.12 0.001874 -0.07 -82.19 189. D(H 40,C 20,O 18,C 13) 164.42 -0.000972 0.04 164.46 190. D(H 39,C 20,O 18,C 13) -75.58 0.001003 -0.03 -75.62 191. D(H 38,C 20,O 18,C 13) 44.42 -0.003309 0.14 44.55 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.408826 -0.014766 -0.016686 C 0.892183 -0.758204 -0.019905 N -0.431490 1.442619 0.002973 C -1.137588 1.913976 1.205291 C -1.725659 -0.799928 -0.032939 S 2.452650 0.122839 0.000953 O 2.288438 1.635736 -0.800450 O 2.947245 0.372392 1.629906 N 3.631691 -0.835042 -0.825263 C 4.238519 -1.787994 0.121608 C 4.666574 0.050352 -1.389888 C 0.158734 1.973775 4.326522 C 0.186362 0.510635 4.324568 C 0.214552 -1.007472 4.341491 C 0.377599 3.490105 4.157765 O -1.043926 3.633640 4.404621 O 1.468774 -1.705877 4.364322 O 1.214772 4.686837 4.072505 O -1.048813 -1.761644 4.326220 C 2.635038 4.308191 3.816005 C -1.500161 -2.004235 5.723949 H 0.892757 -1.888108 -0.034065 H -0.930959 1.794010 -0.861072 H -0.717311 2.912264 1.522474 H -0.998223 1.172079 2.040576 H -2.243391 2.026105 0.982541 H -2.056764 -1.007322 1.030319 H -1.577367 -1.781176 -0.577363 H -2.520803 -0.192339 -0.562094 H 4.230045 -1.345796 1.164559 H 5.305124 -1.999325 -0.189237 H 3.648658 -2.754811 0.118660 H 5.658936 -0.154224 -0.886187 H 4.375272 1.131101 -1.220613 H 4.762475 -0.142017 -2.501591 H 3.131891 4.023988 4.792490 H 3.174210 5.191026 3.358511 H 2.671431 3.432300 3.103257 H -1.388105 -1.054252 6.329873 H -0.871894 -2.824601 6.186545 H -2.586728 -2.319136 5.711415 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.000 -0.772570 -0.027903 -0.031532 1 C 6.0000 0 12.000 1.685982 -1.432797 -0.037614 2 N 7.0000 0 14.003 -0.815397 2.726154 0.005618 3 C 6.0000 0 12.000 -2.149729 3.616891 2.277671 4 C 6.0000 0 12.000 -3.261024 -1.511645 -0.062246 5 S 16.0000 0 31.972 4.634836 0.232133 0.001800 6 O 8.0000 0 15.995 4.324520 3.091092 -1.512631 7 O 8.0000 0 15.995 5.569485 0.703719 3.080077 8 N 7.0000 0 14.003 6.862901 -1.578002 -1.559522 9 C 6.0000 0 12.000 8.009640 -3.378819 0.229806 10 C 6.0000 0 12.000 8.818548 0.095151 -2.626508 11 C 6.0000 0 12.000 0.299964 3.729893 8.175941 12 C 6.0000 0 12.000 0.352173 0.964960 8.172249 13 C 6.0000 0 12.000 0.405444 -1.903846 8.204230 14 C 6.0000 0 12.000 0.713558 6.595343 7.857036 15 O 8.0000 0 15.995 -1.972735 6.866585 8.323528 16 O 8.0000 0 15.995 2.775580 -3.223640 8.247373 17 O 8.0000 0 15.995 2.295587 8.856839 7.695919 18 O 8.0000 0 15.995 -1.981970 -3.329024 8.175371 19 C 6.0000 0 12.000 4.979500 8.141301 7.211205 20 C 6.0000 0 12.000 -2.834893 -3.787456 10.816696 21 H 1.0000 0 1.008 1.687067 -3.568008 -0.064373 22 H 1.0000 0 1.008 -1.759257 3.390188 -1.627190 23 H 1.0000 0 1.008 -1.355520 5.503382 2.877058 24 H 1.0000 0 1.008 -1.886368 2.214909 3.856129 25 H 1.0000 0 1.008 -4.239395 3.828783 1.856734 26 H 1.0000 0 1.008 -3.886721 -1.903563 1.947021 27 H 1.0000 0 1.008 -2.980791 -3.365935 -1.091059 28 H 1.0000 0 1.008 -4.763627 -0.363467 -1.062204 29 H 1.0000 0 1.008 7.993626 -2.543187 2.200698 30 H 1.0000 0 1.008 10.025232 -3.778176 -0.357606 31 H 1.0000 0 1.008 6.894964 -5.205838 0.224236 32 H 1.0000 0 1.008 10.693839 -0.291441 -1.674651 33 H 1.0000 0 1.008 8.268066 2.137471 -2.306624 34 H 1.0000 0 1.008 8.999774 -0.268372 -4.727321 35 H 1.0000 0 1.008 5.918417 7.604236 9.056494 36 H 1.0000 0 1.008 5.998387 9.809618 6.346666 37 H 1.0000 0 1.008 5.048273 6.486108 5.864306 38 H 1.0000 0 1.008 -2.623139 -1.992248 11.961727 39 H 1.0000 0 1.008 -1.647641 -5.337722 11.690877 40 H 1.0000 0 1.008 -4.888207 -4.382532 10.793010 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.498444700157 0.00000000 0.00000000 N 1 2 0 1.457693154289 120.63468096 0.00000000 C 3 1 2 1.471843296892 109.79509276 240.01566110 C 1 2 3 1.533229582289 119.44608049 180.05819628 S 2 1 3 1.792129234516 120.80176043 0.02455487 O 6 2 1 1.719903122763 110.11396807 329.42483968 O 6 2 1 1.720578815928 109.42801690 90.37229973 N 6 2 1 1.729250429542 108.40929178 209.95432768 C 9 6 2 1.474083670815 109.38264581 273.63189789 C 9 6 2 1.474350513713 109.20278239 152.96093524 C 4 3 1 3.380252110862 125.16762045 77.16394716 C 12 4 3 1.463402047603 89.33077073 293.32200848 C 13 12 4 1.518462525629 179.28467844 204.00889939 C 12 4 3 1.541311016432 88.32447624 102.31917790 O 15 12 4 1.449922124703 86.53330080 77.33264743 O 14 13 12 1.435745228426 120.18020141 269.24232306 O 15 12 4 1.462975131559 153.17553934 242.79661109 O 14 13 12 1.471427565189 119.76006389 89.60993622 C 18 15 12 1.492085938380 110.31173804 16.65439777 C 19 14 13 1.488694625561 109.51722885 269.86543512 H 2 1 3 1.129993493178 119.77323744 179.93160733 H 3 1 2 1.058072948213 109.16932919 119.93418489 H 4 3 1 1.128634596174 109.52330004 150.14818426 H 4 3 1 1.125847820905 109.61124832 30.40746945 H 4 3 1 1.133574606535 109.82468202 270.22281426 H 5 1 2 1.132767066703 109.56346528 90.02444339 H 5 1 2 1.131917060294 109.66443353 330.01980737 H 5 1 2 1.131999386981 109.47392637 209.96259488 H 10 9 6 1.132853828061 109.63013465 330.41827856 H 10 9 6 1.130899004628 109.42108400 210.37277692 H 10 9 6 1.132554278874 109.62057266 90.48757645 H 11 9 6 1.131524496710 109.66652574 114.92246683 H 11 9 6 1.132046839940 109.59882832 354.84422498 H 11 9 6 1.132291799624 109.47684296 234.95112406 H 20 18 15 1.131881922840 109.46593127 277.81023394 H 20 18 15 1.131108140758 108.97726507 157.94062205 H 20 18 15 1.129831272578 109.62359188 38.05787814 H 21 19 14 1.132328808137 109.61500692 44.55292915 H 21 19 14 1.132128150647 109.47966335 284.38267635 H 21 19 14 1.131347160236 109.03456156 164.45949947 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.831650110123 0.00000000 0.00000000 N 1 2 0 2.754640848898 120.63468096 0.00000000 C 3 1 2 2.781380743173 109.79509276 240.01566110 C 1 2 3 2.897384010953 119.44608049 180.05819628 S 2 1 3 3.386633449830 120.80176043 0.02455487 O 6 2 1 3.250145878898 110.11396807 329.42483968 O 6 2 1 3.251422753930 109.42801690 90.37229973 N 6 2 1 3.267809728799 108.40929178 209.95432768 C 9 6 2 2.785614436327 109.38264581 273.63189789 C 9 6 2 2.786118696324 109.20278239 152.96093524 C 4 3 1 6.387750753138 125.16762045 77.16394716 C 12 4 3 2.765429093789 89.33077073 293.32200848 C 13 12 4 2.869478318062 179.28467844 204.00889939 C 12 4 3 2.912655708252 88.32447624 102.31917790 O 15 12 4 2.739955731201 86.53330080 77.33264743 O 14 13 12 2.713165279809 120.18020141 269.24232306 O 15 12 4 2.764622339384 153.17553934 242.79661109 O 14 13 12 2.780595124109 119.76006389 89.60993622 C 18 15 12 2.819633791812 110.31173804 16.65439777 C 19 14 13 2.813225139351 109.51722885 269.86543512 H 2 1 3 2.135378235219 119.77323744 179.93160733 H 3 1 2 1.999468101832 109.16932919 119.93418489 H 4 3 1 2.132810292038 109.52330004 150.14818426 H 4 3 1 2.127544049983 109.61124832 30.40746945 H 4 3 1 2.142145558720 109.82468202 270.22281426 H 5 1 2 2.140619529593 109.56346528 90.02444339 H 5 1 2 2.139013250268 109.66443353 330.01980737 H 5 1 2 2.139168825161 109.47392637 209.96259488 H 10 9 6 2.140783484799 109.63013465 330.41827856 H 10 9 6 2.137089403870 109.42108400 210.37277692 H 10 9 6 2.140217418872 109.62057266 90.48757645 H 11 9 6 2.138271412605 109.66652574 114.92246683 H 11 9 6 2.139258498258 109.59882832 354.84422498 H 11 9 6 2.139721404974 109.47684296 234.95112406 H 20 18 15 2.138946850103 109.46593127 277.81023394 H 20 18 15 2.137484613882 108.97726507 157.94062205 H 20 18 15 2.135071682713 109.62359188 38.05787814 H 21 19 14 2.139791340928 109.61500692 44.55292915 H 21 19 14 2.139412153225 109.47966335 284.38267635 H 21 19 14 2.137936295235 109.03456156 164.45949947 ************************************************************ * Program running with 16 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 /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 188 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 17766 Shell pairs after pre-screening ... 13047 Total number of primitive shell pairs ... 64604 Primitive shell pairs kept ... 30151 la=0 lb=0: 4221 shell pairs la=1 lb=0: 4900 shell pairs la=1 lb=1: 1471 shell pairs la=2 lb=0: 1480 shell pairs la=2 lb=1: 848 shell pairs la=2 lb=2: 127 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp... done ( 0.7 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1866.883263513746 Eh SHARK setup successfully completed in 2.3 seconds Maximum memory used throughout the entire GTOINT-calculation: 29.7 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.679e-04 Time for diagonalization ... 0.064 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 ... 0.104 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-12 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 ... 474685 Total number of batches ... 7438 Average number of points per batch ... 63 Average number of grid points per atom ... 11578 Time for grid setup = 10.393 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm ****Turning on KDIIS(Cayley)**** 0 -1426.2084256712 0.000000000000 0.00396947 0.00007383 0.0064824 0.009167727 1 -1426.2103952402 -0.001969569023 0.00856409 0.00014417 0.0058334 0.008176517 2 -1426.2131370167 -0.002741776522 0.01459583 0.00023855 0.0046712 0.006702650 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -1426.21655603 -0.0034190101 0.002842 0.002842 0.023235 0.000370 4 -1426.21865061 -0.0020945800 0.001140 0.009043 0.011047 0.000093 5 -1426.21829537 0.0003552355 0.004937 0.008351 0.008749 0.000070 6 -1426.21867299 -0.0003776192 0.001179 0.005861 0.004800 0.000065 7 -1426.21847771 0.0001952787 0.003355 0.004084 0.004602 0.000050 8 -1426.21868691 -0.0002092005 0.000429 0.001884 0.002296 0.000030 9 -1426.21865262 0.0000342890 0.001204 0.001478 0.001980 0.000023 10 -1426.21869118 -0.0000385563 0.000101 0.000440 0.000560 0.000008 11 -1426.21868962 0.0000015560 0.000244 0.000371 0.000440 0.000005 12 -1426.21869162 -0.0000019960 0.000058 0.000169 0.000447 0.000004 13 -1426.21869102 0.0000005963 0.000121 0.000126 0.000275 0.000003 14 -1426.21869174 -0.0000007209 0.000016 0.000066 0.000126 0.000002 15 -1426.21869170 0.0000000397 0.000031 0.000050 0.000093 0.000001 16 -1426.21869176 -0.0000000595 0.000005 0.000017 0.000034 0.000000 17 -1426.21869176 0.0000000028 0.000006 0.000011 0.000021 0.000000 18 -1426.21869177 -0.0000000047 0.000001 0.000003 0.000007 0.000000 19 -1426.21869177 0.0000000003 0.000002 0.000002 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 20 CYCLES * ***************************************************** Total Energy : -1426.21869177 Eh -38809.38363 eV Last Energy change ... -3.1105e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 2.7929e-06 Tolerance : 1.0000e-08 **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.en.tmp) **** **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 2 min 42 sec Maximum memory used throughout the entire SCF-calculation: 170.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.070194604 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1426.288886370048 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ 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 ... 41 Basis set dimensions ... 398 Integral neglect threshold ... 1.0e-12 Integral primitive cutoff ... 1.0e-14 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) SHARK-RIJK-Gradient ... InCore (phase-1: 1.6 sec)(LinEq:( 11.5 sec)(2Indx: 0.1 sec)(phase-2:PHASE 2 DONE 2.5 sec) Exchange-correlation gradient ... done Dispersion correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.082597120 0.027577943 0.010226154 2 C : 0.081704646 -0.035884938 0.006757626 3 N : 0.013349271 0.029478788 0.010002850 4 C : 0.009821084 -0.005889916 -0.000810411 5 C : -0.006140277 0.003301858 0.001588387 6 S : -0.005571326 -0.142508896 -0.067338704 7 O : -0.015472310 0.113274791 -0.045470885 8 O : 0.036605591 0.024275574 0.107653120 9 N : -0.003956125 -0.001227007 -0.008234011 10 C : 0.000593699 0.022681175 -0.014115607 11 C : -0.011103278 -0.017650281 0.013300857 12 C : -0.056682673 0.164466071 0.015862300 13 C : -0.004104842 -0.164276820 0.000135953 14 C : -0.100902299 0.062862301 -0.002447113 15 C : 0.159778546 -0.012309243 -0.045694042 16 O : -0.145133036 -0.015686218 0.029028817 17 O : 0.165746716 -0.091103299 0.002564120 18 O : 0.023542773 0.105192168 0.003384790 19 O : -0.051631479 -0.037135469 -0.025586650 20 C : -0.006844351 0.004467414 0.001268382 21 C : -0.004575240 -0.001422097 0.003777830 22 H : -0.004881579 -0.023793415 -0.001363622 23 H : -0.016782358 0.010315012 -0.020987618 24 H : 0.008120496 0.014947151 0.003073413 25 H : 0.002389451 -0.015387180 0.011993904 26 H : -0.013615235 -0.000712969 -0.011883330 27 H : -0.002510289 -0.002743835 0.017165304 28 H : 0.005492917 -0.015172449 -0.011503885 29 H : -0.012354310 0.010905776 -0.009663492 30 H : -0.002172480 0.008561061 0.015426314 31 H : 0.021454922 -0.001206991 -0.003783350 32 H : -0.011272125 -0.014182076 -0.001718091 33 H : 0.016592856 -0.006251250 0.009640094 34 H : -0.005908608 0.017853884 0.006896477 35 H : 0.000905901 -0.004143044 -0.018103307 36 H : 0.009587211 -0.005629618 0.015954975 37 H : 0.015571398 0.013167877 -0.008981582 38 H : -0.000414853 -0.014109714 -0.010603371 39 H : 0.003522935 0.015425560 0.009132008 40 H : 0.009578790 -0.013853379 0.008136361 41 H : -0.019733010 -0.006474299 0.005319035 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000463170 0.0000419998 -0.0000456513 Norm of the cartesian gradient ... 0.5038512177 RMS gradient ... 0.0454307343 MAX gradient ... 0.1657467157 ------- TIMINGS ------- Total SCF gradient time ... 26.026 sec One electron gradient .... 0.351 sec ( 1.3%) RI-JK gradient .... 18.047 sec ( 69.3%) XC gradient .... 6.940 sec ( 26.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 239.3 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 .... 41 Number of internal coordinates .... 191 Current Energy .... -1426.288886370 Eh Current gradient norm .... 0.503851218 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 .... 0.742627538 Lowest eigenvalues of augmented Hessian: -0.400930684 0.000286859 0.000517416 0.001500495 0.001628625 Length of the computed step .... 0.901804244 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.400931 iter: 1 x= -0.618722 g= 3.320837 f(x)= 0.723251 iter: 2 x= -0.891864 g= 1.099160 f(x)= 0.300227 iter: 3 x= -1.166857 g= 0.413428 f(x)= 0.113690 iter: 4 x= -1.341864 g= 0.197386 f(x)= 0.034544 iter: 5 x= -1.387226 g= 0.133630 f(x)= 0.006062 iter: 6 x= -1.389491 g= 0.121725 f(x)= 0.000276 iter: 7 x= -1.389496 g= 0.121168 f(x)= 0.000001 iter: 8 x= -1.389496 g= 0.121167 f(x)= 0.000000 iter: 9 x= -1.389496 g= 0.121167 f(x)= 0.000000 The output lambda is .... -1.389496 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0217072382 Transforming coordinates: Iter 0: RMS(Cart)= 0.0734141937 RMS(Int)= 0.0215980263 Iter 1: RMS(Cart)= 0.0023334190 RMS(Int)= 0.0005732767 Iter 2: RMS(Cart)= 0.0003439872 RMS(Int)= 0.0000435919 Iter 3: RMS(Cart)= 0.0001995469 RMS(Int)= 0.0000152278 Iter 4: RMS(Cart)= 0.0000954524 RMS(Int)= 0.0000073785 Iter 5: RMS(Cart)= 0.0000464736 RMS(Int)= 0.0000035838 Iter 6: RMS(Cart)= 0.0000225841 RMS(Int)= 0.0000017420 Iter 7: RMS(Cart)= 0.0000109772 RMS(Int)= 0.0000008467 Iter 8: RMS(Cart)= 0.0000053355 RMS(Int)= 0.0000004115 Iter 9: RMS(Cart)= 0.0000025933 RMS(Int)= 0.0000002000 Iter 10: RMS(Cart)= 0.0000012605 RMS(Int)= 0.0000000972 Iter 11: RMS(Cart)= 0.0000006127 RMS(Int)= 0.0000000473 Iter 12: RMS(Cart)= 0.0000002978 RMS(Int)= 0.0000000230 Iter 13: RMS(Cart)= 0.0000001447 RMS(Int)= 0.0000000112 Iter 14: RMS(Cart)= 0.0000000703 RMS(Int)= 0.0000000054 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.1394573080 0.0000002000 NO RMS gradient 0.0323275499 0.0000080000 NO MAX gradient 0.2170040111 0.0000300000 NO RMS step 0.0217072382 0.0001000000 NO MAX step 0.1473107555 0.0002000000 NO ........................................................ Max(Bonds) 0.0780 Max(Angles) 2.68 Max(Dihed) 0.63 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) 1.4984 0.110895 -0.0379 1.4605 2. B(N 2,C 0) 1.4577 0.029831 -0.0093 1.4484 3. B(C 3,N 2) 1.4718 -0.004870 0.0016 1.4734 4. B(C 4,C 0) 1.5332 0.015247 -0.0046 1.5287 5. B(S 5,C 1) 1.7921 0.020351 -0.0067 1.7854 6. B(O 6,S 5) 1.7199 0.122306 -0.0447 1.6752 7. B(O 7,S 5) 1.7206 0.119606 -0.0436 1.6770 8. B(N 8,S 5) 1.7293 0.001373 -0.0003 1.7289 9. B(C 9,N 8) 1.4741 -0.009399 0.0028 1.4769 10. B(C 10,N 8) 1.4744 -0.010271 0.0031 1.4775 11. B(C 11,C 3) 3.3803 -0.011589 0.0044 3.3847 12. B(C 12,C 11) 1.4634 0.217004 -0.0780 1.3854 13. B(C 13,C 12) 1.5185 0.048784 -0.0158 1.5027 14. B(C 14,C 11) 1.5413 0.075173 -0.0253 1.5160 15. B(O 15,C 14) 1.4499 0.144133 -0.0514 1.3985 16. B(O 16,C 13) 1.4357 0.189148 -0.0682 1.3675 17. B(O 17,C 14) 1.4630 0.103305 -0.0361 1.4268 18. B(O 18,C 13) 1.4714 0.076221 -0.0258 1.4456 19. B(C 19,O 17) 1.4921 0.020652 -0.0069 1.4852 20. B(C 20,O 18) 1.4887 0.029182 -0.0097 1.4790 21. B(H 21,C 1) 1.1300 0.023806 -0.0077 1.1223 22. B(H 22,N 2) 1.0581 0.028487 -0.0090 1.0491 23. B(H 23,O 15) 2.9890 0.006627 -0.0034 2.9855 24. B(H 23,C 14) 2.9116 0.020508 -0.0073 2.9043 25. B(H 23,C 11) 3.0840 -0.020496 0.0080 3.0919 26. B(H 23,C 3) 1.1286 0.029849 -0.0097 1.1189 27. B(H 24,C 3) 1.1258 0.036187 -0.0116 1.1142 28. B(H 24,C 11) 2.6846 -0.008058 0.0021 2.6866 29. B(H 24,C 12) 2.6566 -0.015412 0.0051 2.6617 30. B(H 24,O 15) 3.4132 -0.002020 0.0025 3.4157 31. B(H 24,C 13) 3.3934 0.035107 -0.0122 3.3813 32. B(H 25,C 3) 1.1336 0.015546 -0.0051 1.1285 33. B(H 26,C 4) 1.1328 0.017348 -0.0056 1.1271 34. B(H 27,C 4) 1.1319 0.019406 -0.0063 1.1256 35. B(H 28,C 4) 1.1320 0.019049 -0.0062 1.1258 36. B(H 29,C 9) 1.1329 0.017560 -0.0058 1.1270 37. B(H 30,C 9) 1.1309 0.021501 -0.0069 1.1240 38. B(H 31,C 9) 1.1326 0.017982 -0.0059 1.1267 39. B(H 32,C 10) 1.1315 0.019974 -0.0064 1.1251 40. B(H 33,C 10) 1.1320 0.019597 -0.0065 1.1255 41. B(H 34,C 10) 1.1323 0.018555 -0.0061 1.1262 42. B(H 35,C 19) 1.1319 0.019387 -0.0063 1.1256 43. B(H 36,C 19) 1.1311 0.021333 -0.0069 1.1242 44. B(H 37,O 7) 3.4073 0.007053 -0.0027 3.4047 45. B(H 37,C 19) 1.1298 0.024467 -0.0079 1.1219 46. B(H 38,C 20) 1.1323 0.018176 -0.0058 1.1265 47. B(H 39,C 20) 1.1321 0.018679 -0.0060 1.1261 48. B(H 40,C 20) 1.1313 0.020695 -0.0067 1.1246 49. A(C 1,C 0,C 4) 119.45 0.012877 -0.44 119.00 50. A(C 1,C 0,N 2) 120.63 -0.016459 0.60 121.23 51. A(N 2,C 0,C 4) 119.92 0.003582 -0.16 119.76 52. A(S 5,C 1,H 21) 119.42 0.015456 -0.60 118.83 53. A(C 0,C 1,H 21) 119.77 0.004994 -0.16 119.62 54. A(C 0,C 1,S 5) 120.80 -0.020448 0.75 121.56 55. A(C 0,N 2,H 22) 109.17 0.007228 -0.27 108.90 56. A(C 0,N 2,C 3) 109.80 -0.008604 0.33 110.13 57. A(C 3,N 2,H 22) 109.53 -0.000624 0.01 109.54 58. A(H 23,C 3,H 25) 109.33 0.002948 -0.10 109.23 59. A(N 2,C 3,C 11) 125.17 0.000928 -0.04 125.13 60. A(N 2,C 3,H 23) 109.52 -0.000250 -0.01 109.52 61. A(H 23,C 3,H 24) 109.16 0.007913 -0.30 108.86 62. A(N 2,C 3,H 24) 109.61 -0.005069 0.21 109.82 63. A(C 11,C 3,H 25) 123.63 0.007804 -0.30 123.33 64. A(C 11,C 3,H 24) 43.87 0.011150 -0.45 43.42 65. A(H 24,C 3,H 25) 109.37 0.002364 -0.09 109.28 66. A(N 2,C 3,H 25) 109.82 -0.007786 0.29 110.12 67. A(C 11,C 3,H 23) 65.29 -0.003210 0.15 65.44 68. A(H 27,C 4,H 28) 109.42 0.001693 -0.07 109.35 69. A(C 0,C 4,H 28) 109.47 -0.000565 0.04 109.51 70. A(H 26,C 4,H 28) 109.37 0.002709 -0.12 109.26 71. A(H 26,C 4,H 27) 109.33 0.003557 -0.14 109.19 72. A(C 0,C 4,H 26) 109.56 -0.002376 0.09 109.66 73. A(C 0,C 4,H 27) 109.66 -0.004989 0.20 109.86 74. A(C 1,S 5,O 7) 109.43 0.001284 -0.07 109.36 75. A(O 7,S 5,N 8) 109.68 -0.006105 0.24 109.91 76. A(C 1,S 5,O 6) 110.11 -0.014723 0.52 110.63 77. A(O 6,S 5,N 8) 109.25 0.003880 -0.13 109.13 78. A(C 1,S 5,N 8) 108.41 0.027006 -1.04 107.37 79. A(O 6,S 5,O 7) 109.94 -0.010855 0.46 110.40 80. A(C 9,N 8,C 10) 110.20 -0.014161 0.47 110.66 81. A(S 5,N 8,C 10) 109.20 0.004571 -0.11 109.09 82. A(S 5,N 8,C 9) 109.38 0.001510 -0.03 109.35 83. A(H 30,C 9,H 31) 109.33 0.002979 -0.11 109.22 84. A(H 29,C 9,H 31) 109.37 0.002281 -0.08 109.29 85. A(N 8,C 9,H 31) 109.62 -0.003304 0.12 109.74 86. A(H 29,C 9,H 30) 109.45 0.000424 -0.01 109.44 87. A(N 8,C 9,H 30) 109.42 0.001780 -0.08 109.34 88. A(N 8,C 9,H 29) 109.63 -0.004138 0.17 109.80 89. A(H 33,C 10,H 34) 109.32 0.003358 -0.12 109.20 90. A(H 32,C 10,H 34) 109.39 0.001597 -0.05 109.34 91. A(H 32,C 10,H 33) 109.37 0.002163 -0.07 109.30 92. A(N 8,C 10,H 33) 109.60 -0.003226 0.13 109.72 93. A(N 8,C 10,H 32) 109.67 -0.003835 0.12 109.79 94. A(N 8,C 10,H 34) 109.48 -0.000023 -0.00 109.47 95. A(C 3,C 11,C 14) 88.32 0.015310 -0.60 87.73 96. A(C 12,C 11,C 14) 168.75 -0.008206 0.38 169.13 97. A(C 3,C 11,C 12) 89.33 -0.015001 0.61 89.94 98. L(C 11,C 12,C 13,C 3, 1) 180.65 -0.014492 0.55 181.20 99. L(C 11,C 12,C 13,C 3, 2) 180.32 -0.008013 0.27 180.59 100. A(O 16,C 13,O 18) 120.06 -0.002865 0.14 120.20 101. A(C 12,C 13,O 18) 119.76 0.008587 -0.38 119.38 102. A(C 12,C 13,O 16) 120.18 -0.005682 0.24 120.42 103. A(O 15,C 14,O 17) 119.34 0.016924 -0.62 118.71 104. A(C 11,C 14,O 17) 153.18 0.050423 -2.11 151.06 105. A(C 11,C 14,O 15) 86.53 -0.065631 2.68 89.21 106. A(C 14,O 17,C 19) 110.31 -0.024295 0.97 111.28 107. A(C 13,O 18,C 20) 109.52 -0.004656 0.26 109.78 108. A(H 36,C 19,H 37) 109.55 -0.001799 0.06 109.61 109. A(H 35,C 19,H 37) 109.60 -0.002735 0.10 109.70 110. A(O 17,C 19,H 37) 109.62 -0.003470 0.13 109.75 111. A(H 35,C 19,H 36) 109.61 -0.003257 0.11 109.73 112. A(O 17,C 19,H 36) 108.98 0.011243 -0.41 108.57 113. A(O 17,C 19,H 35) 109.47 0.000084 -0.00 109.46 114. A(O 18,C 20,H 40) 109.03 0.009677 -0.34 108.69 115. A(H 38,C 20,H 39) 109.53 -0.001022 0.03 109.56 116. A(O 18,C 20,H 39) 109.48 -0.000384 0.02 109.50 117. A(O 18,C 20,H 38) 109.62 -0.003680 0.14 109.76 118. A(H 39,C 20,H 40) 109.62 -0.003249 0.11 109.73 119. A(H 38,C 20,H 40) 109.54 -0.001308 0.04 109.58 120. D(S 5,C 1,C 0,C 4) -179.92 -0.001841 0.08 -179.84 121. D(H 21,C 1,C 0,N 2) 179.93 0.000846 -0.02 179.91 122. D(H 21,C 1,C 0,C 4) -0.01 -0.000128 0.02 0.01 123. D(S 5,C 1,C 0,N 2) 0.02 -0.000867 0.05 0.07 124. D(C 3,N 2,C 0,C 4) 59.96 0.000935 -0.03 59.92 125. D(C 3,N 2,C 0,C 1) -119.98 -0.000048 -0.00 -119.98 126. D(H 22,N 2,C 0,C 4) -60.12 0.002489 -0.09 -60.21 127. D(H 22,N 2,C 0,C 1) 119.93 0.001505 -0.05 119.88 128. D(H 25,C 3,N 2,H 22) 30.09 -0.001908 0.09 30.18 129. D(H 25,C 3,N 2,C 0) -89.78 -0.005102 0.21 -89.57 130. D(H 24,C 3,N 2,H 22) 150.27 -0.007003 0.29 150.56 131. D(C 11,C 3,N 2,H 22) -162.97 0.003408 -0.13 -163.10 132. D(H 24,C 3,N 2,C 0) 30.41 -0.010197 0.41 30.81 133. D(C 11,C 3,N 2,C 0) 77.16 0.000214 -0.01 77.15 134. D(H 23,C 3,N 2,C 0) 150.15 -0.003757 0.16 150.31 135. D(H 23,C 3,N 2,H 22) -89.99 -0.000563 0.04 -89.95 136. D(H 28,C 4,C 0,N 2) 30.02 -0.000245 0.01 30.03 137. D(H 27,C 4,C 0,N 2) 150.08 -0.001586 0.06 150.14 138. D(H 27,C 4,C 0,C 1) -29.98 -0.000631 0.03 -29.95 139. D(H 26,C 4,C 0,N 2) -89.92 -0.001762 0.07 -89.85 140. D(H 28,C 4,C 0,C 1) -150.04 0.000710 -0.02 -150.06 141. D(H 26,C 4,C 0,C 1) 90.02 -0.000807 0.04 90.06 142. D(N 8,S 5,C 1,H 21) 30.05 -0.001422 0.05 30.10 143. D(O 7,S 5,C 1,H 21) -89.54 -0.010839 0.43 -89.10 144. D(O 7,S 5,C 1,C 0) 90.37 -0.009142 0.37 90.74 145. D(O 6,S 5,C 1,H 21) 149.52 0.011065 -0.42 149.10 146. D(N 8,S 5,C 1,C 0) -150.05 0.000276 -0.01 -150.05 147. D(O 6,S 5,C 1,C 0) -30.58 0.012762 -0.48 -31.06 148. D(C 9,N 8,S 5,O 7) 33.06 0.002607 -0.14 32.91 149. D(C 9,N 8,S 5,O 6) 153.62 -0.012077 0.49 154.11 150. D(C 9,N 8,S 5,C 1) -86.37 -0.011542 0.42 -85.94 151. D(C 10,N 8,S 5,O 7) -87.61 0.016212 -0.63 -88.24 152. D(C 10,N 8,S 5,O 6) 32.95 0.001527 0.01 32.96 153. D(C 10,N 8,S 5,C 1) 152.96 0.002062 -0.06 152.90 154. D(H 31,C 9,N 8,C 10) -149.45 -0.001115 0.07 -149.38 155. D(H 31,C 9,N 8,S 5) 90.49 0.001073 -0.06 90.43 156. D(H 30,C 9,N 8,C 10) -29.56 0.001607 -0.04 -29.60 157. D(H 30,C 9,N 8,S 5) -149.63 0.003796 -0.17 -149.80 158. D(H 29,C 9,N 8,C 10) 90.48 0.000685 -0.01 90.48 159. D(H 29,C 9,N 8,S 5) -29.58 0.002873 -0.14 -29.72 160. D(H 34,C 10,N 8,C 9) 114.78 0.002470 -0.11 114.67 161. D(H 34,C 10,N 8,S 5) -125.05 -0.001533 0.07 -124.98 162. D(H 33,C 10,N 8,C 9) -125.33 0.004595 -0.18 -125.51 163. D(H 33,C 10,N 8,S 5) -5.16 0.000591 -0.00 -5.16 164. D(H 32,C 10,N 8,C 9) -5.25 0.002883 -0.12 -5.37 165. D(H 32,C 10,N 8,S 5) 114.92 -0.001121 0.06 114.98 166. D(C 14,C 11,C 3,H 25) -92.47 -0.007378 0.33 -92.14 167. D(C 14,C 11,C 3,H 24) -175.75 -0.011318 0.51 -175.25 168. D(C 14,C 11,C 3,H 23) 5.09 -0.008559 0.40 5.49 169. D(C 14,C 11,C 3,N 2) 102.32 -0.011318 0.50 102.82 170. D(C 12,C 11,C 3,H 25) 98.53 0.001053 -0.05 98.48 171. D(C 12,C 11,C 3,H 24) 15.25 -0.002887 0.12 15.37 172. D(C 12,C 11,C 3,H 23) -163.91 -0.000128 0.02 -163.89 173. D(C 12,C 11,C 3,N 2) -66.68 -0.002886 0.12 -66.56 174. D(O 18,C 13,C 11,C 3) -66.58 -0.014628 0.51 -66.07 175. D(O 18,C 13,C 11,C 14) -146.05 0.010630 -0.38 -146.43 176. D(O 16,C 13,C 11,C 3) 113.45 -0.015487 0.56 114.02 177. D(O 16,C 13,C 11,C 14) 33.99 0.009771 -0.33 33.66 178. D(O 17,C 14,C 11,C 3) -117.20 -0.006961 0.23 -116.97 179. D(O 17,C 14,C 11,C 12) -39.15 0.002159 -0.03 -39.18 180. D(O 15,C 14,C 11,C 3) 77.33 -0.008083 0.18 77.51 181. D(O 15,C 14,C 11,C 12) 155.39 0.001038 -0.08 155.31 182. D(C 19,O 17,C 14,C 11) 16.65 0.000796 -0.08 16.58 183. D(C 19,O 17,C 14,O 15) 179.95 0.000433 0.02 179.97 184. D(C 20,O 18,C 13,O 16) 90.23 -0.004706 0.19 90.42 185. D(C 20,O 18,C 13,C 12) -90.13 0.002530 -0.10 -90.24 186. D(H 37,C 19,O 17,C 14) 38.06 -0.003934 0.15 38.20 187. D(H 36,C 19,O 17,C 14) 157.94 -0.001372 0.05 158.00 188. D(H 35,C 19,O 17,C 14) -82.19 0.001514 -0.05 -82.24 189. D(H 40,C 20,O 18,C 13) 164.46 -0.000985 0.04 164.50 190. D(H 39,C 20,O 18,C 13) -75.62 0.000693 -0.02 -75.64 191. D(H 38,C 20,O 18,C 13) 44.55 -0.003067 0.12 44.67 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.373969 -0.002023 -0.031647 C 0.898279 -0.719322 -0.038861 N -0.420240 1.445165 0.006343 C -1.138679 1.898016 1.210391 C -1.676107 -0.802223 -0.062874 S 2.459326 0.146252 0.000503 O 2.331722 1.628750 -0.769054 O 2.939580 0.354080 1.593785 N 3.612487 -0.830617 -0.839241 C 4.193905 -1.814541 0.096164 C 4.665566 0.040197 -1.401020 C 0.145812 1.949674 4.341379 C 0.198641 0.565128 4.341065 C 0.254272 -0.936301 4.374447 C 0.323827 3.446730 4.178425 O -1.044393 3.617027 4.412958 O 1.457971 -1.583838 4.417492 O 1.154821 4.604176 4.102872 O -0.977549 -1.692307 4.346672 C 2.571258 4.235497 3.850643 C -1.450403 -1.929568 5.727841 H 0.902219 -1.841265 -0.067179 H -0.917281 1.791805 -0.850002 H -0.738682 2.892169 1.532790 H -0.990724 1.164974 2.036493 H -2.241401 1.994580 0.990948 H -2.008706 -1.026382 0.990477 H -1.516909 -1.770341 -0.614586 H -2.473537 -0.202505 -0.584380 H 4.200182 -1.390894 1.140522 H 5.247007 -2.049946 -0.218370 H 3.582248 -2.760622 0.081881 H 5.651214 -0.187857 -0.908681 H 4.401325 1.119565 -1.222214 H 4.751311 -0.141385 -2.509214 H 3.062964 3.949191 4.821846 H 3.098440 5.123071 3.405612 H 2.616749 3.372715 3.134955 H -1.365392 -0.979990 6.327866 H -0.825327 -2.735025 6.206007 H -2.525905 -2.256110 5.689516 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.000 -0.706699 -0.003822 -0.059804 1 C 6.0000 0 12.000 1.697502 -1.359322 -0.073437 2 N 7.0000 0 14.003 -0.794139 2.730965 0.011986 3 C 6.0000 0 12.000 -2.151791 3.586731 2.287308 4 C 6.0000 0 12.000 -3.167383 -1.515982 -0.118814 5 S 16.0000 0 31.972 4.647453 0.276377 0.000950 6 O 8.0000 0 15.995 4.406317 3.077892 -1.453302 7 O 8.0000 0 15.995 5.555001 0.669114 3.011818 8 N 7.0000 0 14.003 6.826612 -1.569639 -1.585936 9 C 6.0000 0 12.000 7.925332 -3.428986 0.181724 10 C 6.0000 0 12.000 8.816641 0.075962 -2.647543 11 C 6.0000 0 12.000 0.275544 3.684351 8.204018 12 C 6.0000 0 12.000 0.375378 1.067937 8.203423 13 C 6.0000 0 12.000 0.480504 -1.769353 8.266507 14 C 6.0000 0 12.000 0.611944 6.513376 7.896078 15 O 8.0000 0 15.995 -1.973616 6.835191 8.339283 16 O 8.0000 0 15.995 2.755166 -2.993021 8.347850 17 O 8.0000 0 15.995 2.182295 8.700633 7.753304 18 O 8.0000 0 15.995 -1.847299 -3.197996 8.214020 19 C 6.0000 0 12.000 4.858974 8.003930 7.276661 20 C 6.0000 0 12.000 -2.740864 -3.646355 10.824050 21 H 1.0000 0 1.008 1.704947 -3.479486 -0.126951 22 H 1.0000 0 1.008 -1.733410 3.386020 -1.606271 23 H 1.0000 0 1.008 -1.395906 5.465408 2.896554 24 H 1.0000 0 1.008 -1.872197 2.201483 3.848415 25 H 1.0000 0 1.008 -4.235634 3.769210 1.872621 26 H 1.0000 0 1.008 -3.795904 -1.939581 1.871729 27 H 1.0000 0 1.008 -2.866543 -3.345459 -1.161400 28 H 1.0000 0 1.008 -4.674308 -0.382679 -1.104319 29 H 1.0000 0 1.008 7.937193 -2.628408 2.155274 30 H 1.0000 0 1.008 9.915405 -3.873837 -0.412660 31 H 1.0000 0 1.008 6.769468 -5.216820 0.154733 32 H 1.0000 0 1.008 10.679247 -0.354998 -1.717158 33 H 1.0000 0 1.008 8.317299 2.115671 -2.309650 34 H 1.0000 0 1.008 8.978676 -0.267179 -4.741728 35 H 1.0000 0 1.008 5.788164 7.462889 9.111968 36 H 1.0000 0 1.008 5.855203 9.681202 6.435673 37 H 1.0000 0 1.008 4.944939 6.373508 5.924207 38 H 1.0000 0 1.008 -2.580216 -1.851912 11.957935 39 H 1.0000 0 1.008 -1.559642 -5.168448 11.727653 40 H 1.0000 0 1.008 -4.773269 -4.263430 10.751626 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.460543196528 0.00000000 0.00000000 N 1 2 0 1.448425002431 121.24213645 0.00000000 C 3 1 2 1.473418287856 110.12657828 240.01116354 C 1 2 3 1.528679051367 118.99994470 180.09099866 S 2 1 3 1.785395185758 121.56151519 0.07040914 O 6 2 1 1.675201795534 110.62871083 328.93951706 O 6 2 1 1.677016995718 109.35476700 90.74343481 N 6 2 1 1.728937384365 107.36965590 209.95107386 C 9 6 2 1.476867086807 109.35217223 274.05904200 C 9 6 2 1.477459458471 109.09027652 152.90428786 C 4 3 1 3.384622751881 125.14068885 77.15701429 C 12 4 3 1.385553983466 89.94319729 293.44329299 C 13 12 4 1.502830326612 178.71260729 205.13699439 C 12 4 3 1.516383510989 87.71962042 102.81788651 O 15 12 4 1.398582213314 89.27492471 77.58600642 O 14 13 12 1.367497341007 120.42171204 268.52901849 O 15 12 4 1.426864132261 151.03343573 243.06118466 O 14 13 12 1.445578204882 119.37477490 89.16502404 C 18 15 12 1.485206992371 111.28790498 16.57725255 C 19 14 13 1.479023346532 109.77846404 269.77693963 H 2 1 3 1.122306550211 119.61318609 179.91603718 H 3 1 2 1.049063769511 108.89721963 119.88000251 H 4 3 1 1.119052327574 109.52298238 150.31002712 H 4 3 1 1.114309721291 109.80950973 30.81152182 H 4 3 1 1.128483824026 110.11227205 270.43594794 H 5 1 2 1.127127228240 109.65582120 90.06344970 H 5 1 2 1.125603109375 109.86220043 330.05003696 H 5 1 2 1.125844494712 109.50897783 209.93858804 H 10 9 6 1.127031481834 109.79592574 330.28009445 H 10 9 6 1.123997424620 109.33814304 210.20145014 H 10 9 6 1.126675167886 109.73562682 90.42657452 H 11 9 6 1.125126531714 109.78876740 114.98326186 H 11 9 6 1.125535070135 109.72369439 354.84027338 H 11 9 6 1.126241657694 109.47388876 235.02087560 H 20 18 15 1.125602239189 109.46431973 277.75759708 H 20 18 15 1.124171410950 108.57090182 157.99508012 H 20 18 15 1.121905650263 109.74939161 38.20572011 H 21 19 14 1.126479751063 109.75880609 44.67258736 H 21 19 14 1.126110037094 109.49971752 284.36320841 H 21 19 14 1.124634737048 108.69283440 164.50092377 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.760026648199 0.00000000 0.00000000 N 1 2 0 2.737126580118 121.24213645 0.00000000 C 3 1 2 2.784357044758 110.12657828 240.01116354 C 1 2 3 2.888784753746 118.99994470 180.09099866 S 2 1 3 3.373907941904 121.56151519 0.07040914 O 6 2 1 3.165672612613 110.62871083 328.93951706 O 6 2 1 3.169102843838 109.35476700 90.74343481 N 6 2 1 3.267218159149 107.36965590 209.95107386 C 9 6 2 2.790874330268 109.35217223 274.05904200 C 9 6 2 2.791993750481 109.09027652 152.90428786 C 4 3 1 6.396010067694 125.14068885 77.15701429 C 12 4 3 2.618317572514 89.94319729 293.44329299 C 13 12 4 2.839937743049 178.71260729 205.13699439 C 12 4 3 2.865549549763 87.71962042 102.81788651 O 15 12 4 2.642937358938 89.27492471 77.58600642 O 14 13 12 2.584195463369 120.42171204 268.52901849 O 15 12 4 2.696382440288 151.03343573 243.06118466 O 14 13 12 2.731746912392 119.37477490 89.16502404 C 18 15 12 2.806634467766 111.28790498 16.57725255 C 19 14 13 2.794949070622 109.77846404 269.77693963 H 2 1 3 2.120852018204 119.61318609 179.91603718 H 3 1 2 1.982443221395 108.89721963 119.88000251 H 4 3 1 2.114702428641 109.52298238 150.31002712 H 4 3 1 2.105740201606 109.80950973 30.81152182 H 4 3 1 2.132525373968 110.11227205 270.43594794 H 5 1 2 2.129961779460 109.65582120 90.06344970 H 5 1 2 2.127081612209 109.86220043 330.05003696 H 5 1 2 2.127537764389 109.50897783 209.93858804 H 10 9 6 2.129780844974 109.79592574 330.28009445 H 10 9 6 2.124047307764 109.33814304 210.20145014 H 10 9 6 2.129107509195 109.73562682 90.42657452 H 11 9 6 2.126181010948 109.78876740 114.98326186 H 11 9 6 2.126953036678 109.72369439 354.84027338 H 11 9 6 2.128288293656 109.47388876 235.02087560 H 20 18 15 2.127079967796 109.46431973 277.75759708 H 20 18 15 2.124376094280 108.57090182 157.99508012 H 20 18 15 2.120094427096 109.74939161 38.20572011 H 21 19 14 2.128738224917 109.75880609 44.67258736 H 21 19 14 2.128039566767 109.49971752 284.36320841 H 21 19 14 2.125251653715 108.69283440 164.50092377 ************************************************************ * Program running with 16 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 /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 188 Organizing shell pair data ... done ( 0.2 sec) Shell pair information Total number of shell pairs ... 17766 Shell pairs after pre-screening ... 13115 Total number of primitive shell pairs ... 64604 Primitive shell pairs kept ... 30312 la=0 lb=0: 4239 shell pairs la=1 lb=0: 4924 shell pairs la=1 lb=1: 1479 shell pairs la=2 lb=0: 1488 shell pairs la=2 lb=1: 855 shell pairs la=2 lb=2: 130 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.7 sec) Calculating RI/JK V-Matrix + Cholesky decomp... done ( 0.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1883.564067591535 Eh SHARK setup successfully completed in 2.3 seconds Maximum memory used throughout the entire GTOINT-calculation: 29.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.212e-04 Time for diagonalization ... 0.030 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.019 sec Total time needed ... 0.051 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-12 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 ... 474391 Total number of batches ... 7432 Average number of points per batch ... 63 Average number of grid points per atom ... 11571 Time for grid setup = 10.058 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm ****Turning on KDIIS(Cayley)**** 0 -1426.3329537680 0.000000000000 0.00548521 0.00008241 0.0078740 0.010146041 1 -1426.3352012906 -0.002247522539 0.01088555 0.00016129 0.0070855 0.009034814 2 -1426.3382772567 -0.003075966088 0.01887084 0.00026870 0.0056741 0.007396762 3 -1426.3420983660 -0.003821109317 0.03129129 0.00041499 0.0034064 0.004574379 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -1426.34443362 -0.0023352582 0.000902 0.000902 0.002253 0.000026 5 -1426.34446191 -0.0000282822 0.000249 0.001362 0.002047 0.000026 6 -1426.34444094 0.0000209652 0.000962 0.001215 0.001740 0.000018 7 -1426.34446412 -0.0000231796 0.000302 0.001487 0.001195 0.000017 8 -1426.34445449 0.0000096305 0.000774 0.001137 0.000881 0.000013 9 -1426.34446523 -0.0000107429 0.000112 0.000526 0.000667 0.000008 10 -1426.34446370 0.0000015355 0.000290 0.000386 0.000561 0.000005 11 -1426.34446553 -0.0000018333 0.000038 0.000133 0.000270 0.000004 12 -1426.34446520 0.0000003308 0.000090 0.000098 0.000184 0.000003 13 -1426.34446560 -0.0000004039 0.000005 0.000018 0.000031 0.000000 14 -1426.34446560 0.0000000048 0.000014 0.000017 0.000023 0.000000 15 -1426.34446560 -0.0000000057 0.000003 0.000007 0.000015 0.000000 16 -1426.34446560 0.0000000011 0.000006 0.000004 0.000012 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** Total Energy : -1426.34446561 Eh -38812.80611 eV Last Energy change ... -1.6119e-09 Tolerance : 1.0000e-09 Last MAX-Density change ... 2.9710e-06 Tolerance : 1.0000e-08 **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.en.tmp) **** **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 2 min 21 sec Maximum memory used throughout the entire SCF-calculation: 170.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.071031118 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1426.415496723787 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ 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 ... 41 Basis set dimensions ... 398 Integral neglect threshold ... 1.0e-12 Integral primitive cutoff ... 1.0e-14 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) SHARK-RIJK-Gradient ... InCore (phase-1: 1.7 sec)(LinEq:( 11.5 sec)(2Indx: 0.1 sec)(phase-2:PHASE 2 DONE 2.5 sec) Exchange-correlation gradient ... done Dispersion correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.070289339 0.024903958 0.009458145 2 C : 0.069474715 -0.029560395 0.006323676 3 N : 0.010410031 0.024709549 0.005897429 4 C : 0.009471821 -0.005685449 0.004001686 5 C : -0.004659012 0.002669470 0.001263942 6 S : -0.010557892 -0.137128736 -0.065357439 7 O : -0.011200357 0.109418629 -0.042028845 8 O : 0.035102924 0.021640766 0.102195284 9 N : -0.004780783 -0.001956640 -0.008988434 10 C : 0.002257023 0.018801789 -0.010664716 11 C : -0.008795690 -0.013651654 0.011383167 12 C : -0.064834952 0.145934386 0.016845852 13 C : 0.002803354 -0.144011906 -0.001584147 14 C : -0.097216796 0.061100732 -0.002412544 15 C : 0.157371719 -0.017759372 -0.046804219 16 O : -0.129892326 -0.016655757 0.027702937 17 O : 0.147678682 -0.078727629 0.004839948 18 O : 0.016170599 0.094052807 0.005274845 19 O : -0.040799753 -0.033637953 -0.023071915 20 C : -0.005155736 0.002093399 0.000491352 21 C : -0.003370275 -0.000911064 0.004729130 22 H : -0.005071159 -0.019350094 -0.001399802 23 H : -0.013855339 0.007405664 -0.016427040 24 H : 0.005982564 0.010101126 0.002070856 25 H : 0.001588208 -0.010286731 0.007503334 26 H : -0.011129055 -0.000768239 -0.010648370 27 H : -0.001635686 -0.002588210 0.014195444 28 H : 0.005102167 -0.012105530 -0.009822807 29 H : -0.009852181 0.009160483 -0.007937402 30 H : -0.002006162 0.007182063 0.012968982 31 H : 0.017550846 -0.001136516 -0.002780986 32 H : -0.009689237 -0.011352103 -0.001545369 33 H : 0.013427573 -0.005479316 0.007637764 34 H : -0.004702764 0.014971312 0.006211699 35 H : 0.000546523 -0.003268310 -0.014926720 36 H : 0.007745874 -0.004677645 0.013045895 37 H : 0.012704868 0.010928970 -0.007337303 38 H : -0.000407770 -0.010439365 -0.007960527 39 H : 0.002875765 0.012671784 0.007194624 40 H : 0.007843254 -0.011158614 0.006634432 41 H : -0.016206244 -0.005449659 0.003828161 Difference to translation invariance: : -0.0000000001 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000318260 0.0000255765 -0.0000060738 Norm of the cartesian gradient ... 0.4617494827 RMS gradient ... 0.0416345487 MAX gradient ... 0.1573717192 ------- TIMINGS ------- Total SCF gradient time ... 25.776 sec One electron gradient .... 0.317 sec ( 1.2%) RI-JK gradient .... 17.919 sec ( 69.5%) XC gradient .... 7.119 sec ( 27.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 239.4 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 .... 41 Number of internal coordinates .... 191 Current Energy .... -1426.415496724 Eh Current gradient norm .... 0.461749483 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 .... 0.772421890 Lowest eigenvalues of augmented Hessian: -0.320110124 0.000291030 0.000515525 0.001502696 0.001631414 Length of the computed step .... 0.822231713 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.320110 iter: 1 x= -0.522632 g= 2.893836 f(x)= 0.586065 iter: 2 x= -0.767996 g= 0.978275 f(x)= 0.240034 iter: 3 x= -0.996060 g= 0.384735 f(x)= 0.087744 iter: 4 x= -1.119173 g= 0.198163 f(x)= 0.024396 iter: 5 x= -1.142588 g= 0.146111 f(x)= 0.003421 iter: 6 x= -1.143252 g= 0.138351 f(x)= 0.000092 iter: 7 x= -1.143253 g= 0.138139 f(x)= 0.000000 iter: 8 x= -1.143253 g= 0.138138 f(x)= 0.000000 iter: 9 x= -1.143253 g= 0.138138 f(x)= -0.000000 The output lambda is .... -1.143253 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0217072382 Transforming coordinates: Iter 0: RMS(Cart)= 0.0723694974 RMS(Int)= 0.4549912252 Iter 1: RMS(Cart)= 0.0022224793 RMS(Int)= 0.0006600755 Iter 2: RMS(Cart)= 0.0002611116 RMS(Int)= 0.0000507663 Iter 3: RMS(Cart)= 0.0001610610 RMS(Int)= 0.0000125992 Iter 4: RMS(Cart)= 0.0000769034 RMS(Int)= 0.0000059844 Iter 5: RMS(Cart)= 0.0000376258 RMS(Int)= 0.0000029165 Iter 6: RMS(Cart)= 0.0000183524 RMS(Int)= 0.0000014231 Iter 7: RMS(Cart)= 0.0000089555 RMS(Int)= 0.0000006944 Iter 8: RMS(Cart)= 0.0000043698 RMS(Int)= 0.0000003388 Iter 9: RMS(Cart)= 0.0000021322 RMS(Int)= 0.0000001653 Iter 10: RMS(Cart)= 0.0000010404 RMS(Int)= 0.0000000807 Iter 11: RMS(Cart)= 0.0000005077 RMS(Int)= 0.0000000394 Iter 12: RMS(Cart)= 0.0000002477 RMS(Int)= 0.0000000192 Iter 13: RMS(Cart)= 0.0000001209 RMS(Int)= 0.0000000094 Iter 14: RMS(Cart)= 0.0000000590 RMS(Int)= 0.0000000046 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.1266103537 0.0000002000 NO RMS gradient 0.0284224918 0.0000080000 NO MAX gradient 0.1844306263 0.0000300000 NO RMS step 0.0217072382 0.0001000000 NO MAX step 0.1373193494 0.0002000000 NO ........................................................ Max(Bonds) 0.0727 Max(Angles) 3.17 Max(Dihed) 0.71 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) 1.4605 0.092430 -0.0356 1.4250 2. B(N 2,C 0) 1.4484 0.022416 -0.0078 1.4406 3. B(C 3,N 2) 1.4734 -0.003796 0.0013 1.4748 4. B(C 4,C 0) 1.5287 0.010954 -0.0036 1.5251 5. B(S 5,C 1) 1.7854 0.016387 -0.0061 1.7793 6. B(O 6,S 5) 1.6752 0.116992 -0.0499 1.6253 7. B(O 7,S 5) 1.6770 0.113375 -0.0480 1.6290 8. B(N 8,S 5) 1.7289 0.000559 -0.0000 1.7289 9. B(C 9,N 8) 1.4769 -0.007078 0.0024 1.4793 10. B(C 10,N 8) 1.4775 -0.007957 0.0028 1.4803 11. B(C 11,C 3) 3.3846 -0.010145 0.0041 3.3888 12. B(C 12,C 11) 1.3856 0.184431 -0.0727 1.3129 13. B(C 13,C 12) 1.5028 0.037157 -0.0131 1.4897 14. B(C 14,C 11) 1.5164 0.060298 -0.0225 1.4938 15. B(O 15,C 14) 1.3986 0.128389 -0.0523 1.3463 16. B(O 16,C 13) 1.3675 0.167421 -0.0679 1.2996 17. B(O 17,C 14) 1.4269 0.088068 -0.0346 1.3922 18. B(O 18,C 13) 1.4456 0.062456 -0.0237 1.4219 19. B(C 19,O 17) 1.4852 0.017697 -0.0069 1.4783 20. B(C 20,O 18) 1.4790 0.024514 -0.0094 1.4696 21. B(H 21,C 1) 1.1223 0.019361 -0.0072 1.1151 22. B(H 22,N 2) 1.0491 0.022421 -0.0081 1.0410 23. B(H 23,O 15) 2.9857 0.009074 -0.0053 2.9804 24. B(H 23,C 14) 2.9045 0.016189 -0.0060 2.8985 25. B(H 23,C 11) 3.0917 -0.018679 0.0082 3.0999 26. B(H 23,C 3) 1.1191 0.023227 -0.0084 1.1106 27. B(H 24,C 3) 1.1143 0.027489 -0.0096 1.1047 28. B(H 24,C 11) 2.6870 -0.004685 0.0004 2.6874 29. B(H 24,C 12) 2.6619 -0.012944 0.0048 2.6667 30. B(H 24,O 15) 3.4151 -0.006124 0.0051 3.4203 31. B(H 24,C 13) 3.3810 0.029411 -0.0110 3.3700 32. B(H 25,C 3) 1.1285 0.012880 -0.0049 1.1236 33. B(H 26,C 4) 1.1271 0.014264 -0.0054 1.1218 34. B(H 27,C 4) 1.1256 0.015948 -0.0060 1.1196 35. B(H 28,C 4) 1.1258 0.015535 -0.0058 1.1200 36. B(H 29,C 9) 1.1270 0.014706 -0.0056 1.1214 37. B(H 30,C 9) 1.1240 0.017460 -0.0065 1.1175 38. B(H 31,C 9) 1.1267 0.014812 -0.0056 1.1211 39. B(H 32,C 10) 1.1251 0.016216 -0.0060 1.1191 40. B(H 33,C 10) 1.1255 0.016448 -0.0063 1.1192 41. B(H 34,C 10) 1.1262 0.015256 -0.0057 1.1205 42. B(H 35,C 19) 1.1256 0.015830 -0.0059 1.1197 43. B(H 36,C 19) 1.1242 0.017491 -0.0066 1.1176 44. B(H 37,O 7) 3.4046 0.006918 -0.0031 3.4016 45. B(H 37,C 19) 1.1219 0.019831 -0.0073 1.1146 46. B(H 38,C 20) 1.1265 0.014731 -0.0055 1.1210 47. B(H 39,C 20) 1.1261 0.015152 -0.0056 1.1205 48. B(H 40,C 20) 1.1246 0.016950 -0.0064 1.1183 49. A(C 1,C 0,C 4) 119.00 0.009873 -0.37 118.63 50. A(C 1,C 0,N 2) 121.24 -0.014120 0.58 121.83 51. A(N 2,C 0,C 4) 119.76 0.004249 -0.21 119.54 52. A(S 5,C 1,H 21) 118.83 0.014507 -0.66 118.17 53. A(C 0,C 1,H 21) 119.61 0.003587 -0.12 119.49 54. A(C 0,C 1,S 5) 121.56 -0.018091 0.78 122.34 55. A(C 0,N 2,H 22) 108.90 0.006412 -0.28 108.62 56. A(C 0,N 2,C 3) 110.13 -0.007883 0.35 110.48 57. A(C 3,N 2,H 22) 109.54 -0.000255 0.00 109.54 58. A(H 23,C 3,H 25) 109.23 0.002351 -0.09 109.13 59. A(N 2,C 3,C 11) 125.14 0.000607 -0.03 125.11 60. A(N 2,C 3,H 23) 109.52 0.000104 -0.03 109.50 61. A(H 23,C 3,H 24) 108.87 0.006987 -0.31 108.56 62. A(N 2,C 3,H 24) 109.81 -0.004686 0.22 110.03 63. A(C 11,C 3,H 25) 123.33 0.007187 -0.32 123.01 64. A(C 11,C 3,H 24) 43.44 0.010300 -0.49 42.95 65. A(H 24,C 3,H 25) 109.28 0.002293 -0.11 109.17 66. A(N 2,C 3,H 25) 110.11 -0.006850 0.31 110.42 67. A(C 11,C 3,H 23) 65.44 -0.003294 0.18 65.61 68. A(H 27,C 4,H 28) 109.35 0.001792 -0.09 109.26 69. A(C 0,C 4,H 28) 109.51 -0.000912 0.06 109.56 70. A(H 26,C 4,H 28) 109.26 0.002802 -0.14 109.12 71. A(H 26,C 4,H 27) 109.19 0.003316 -0.15 109.04 72. A(C 0,C 4,H 26) 109.66 -0.002211 0.10 109.76 73. A(C 0,C 4,H 27) 109.86 -0.004725 0.22 110.08 74. A(C 1,S 5,O 7) 109.35 0.001781 -0.10 109.26 75. A(O 7,S 5,N 8) 109.91 -0.005321 0.24 110.14 76. A(C 1,S 5,O 6) 110.63 -0.012062 0.49 111.12 77. A(O 6,S 5,N 8) 109.13 0.002906 -0.11 109.02 78. A(C 1,S 5,N 8) 107.37 0.024954 -1.13 106.24 79. A(O 6,S 5,O 7) 110.40 -0.011331 0.58 110.98 80. A(C 9,N 8,C 10) 110.66 -0.011260 0.44 111.11 81. A(S 5,N 8,C 10) 109.09 0.002708 -0.06 109.03 82. A(S 5,N 8,C 9) 109.35 0.000634 0.01 109.36 83. A(H 30,C 9,H 31) 109.22 0.002631 -0.12 109.11 84. A(H 29,C 9,H 31) 109.29 0.001965 -0.08 109.21 85. A(N 8,C 9,H 31) 109.74 -0.002744 0.11 109.85 86. A(H 29,C 9,H 30) 109.44 0.000446 -0.02 109.42 87. A(N 8,C 9,H 30) 109.34 0.001822 -0.09 109.25 88. A(N 8,C 9,H 29) 109.80 -0.004081 0.19 109.99 89. A(H 33,C 10,H 34) 109.20 0.002984 -0.13 109.07 90. A(H 32,C 10,H 34) 109.34 0.001314 -0.05 109.29 91. A(H 32,C 10,H 33) 109.30 0.001854 -0.08 109.22 92. A(N 8,C 10,H 33) 109.72 -0.003084 0.14 109.87 93. A(N 8,C 10,H 32) 109.79 -0.003041 0.12 109.91 94. A(N 8,C 10,H 34) 109.47 0.000023 -0.00 109.47 95. A(C 3,C 11,C 14) 87.72 0.013349 -0.57 87.15 96. A(C 12,C 11,C 14) 169.12 -0.009442 0.52 169.64 97. A(C 3,C 11,C 12) 89.94 -0.013820 0.63 90.57 98. L(C 11,C 12,C 13,C 3, 1) 181.16 -0.010011 0.39 181.55 99. L(C 11,C 12,C 13,C 3, 2) 180.60 -0.006355 0.24 180.84 100. A(O 16,C 13,O 18) 120.20 -0.004737 0.28 120.48 101. A(C 12,C 13,O 18) 119.37 0.011144 -0.61 118.77 102. A(C 12,C 13,O 16) 120.42 -0.006357 0.32 120.74 103. A(O 15,C 14,O 17) 118.68 0.013443 -0.51 118.17 104. A(C 11,C 14,O 17) 151.03 0.054719 -2.73 148.31 105. A(C 11,C 14,O 15) 89.27 -0.066650 3.17 92.45 106. A(C 14,O 17,C 19) 111.29 -0.023765 1.11 112.39 107. A(C 13,O 18,C 20) 109.78 -0.007066 0.41 110.19 108. A(H 36,C 19,H 37) 109.61 -0.001465 0.06 109.67 109. A(H 35,C 19,H 37) 109.70 -0.002298 0.10 109.80 110. A(O 17,C 19,H 37) 109.75 -0.002925 0.12 109.87 111. A(H 35,C 19,H 36) 109.73 -0.002569 0.10 109.83 112. A(O 17,C 19,H 36) 108.57 0.009384 -0.39 108.18 113. A(O 17,C 19,H 35) 109.46 -0.000027 0.00 109.47 114. A(O 18,C 20,H 40) 108.69 0.007851 -0.32 108.38 115. A(H 38,C 20,H 39) 109.56 -0.000654 0.02 109.58 116. A(O 18,C 20,H 39) 109.50 -0.000576 0.03 109.53 117. A(O 18,C 20,H 38) 109.76 -0.003423 0.16 109.92 118. A(H 39,C 20,H 40) 109.73 -0.002444 0.09 109.82 119. A(H 38,C 20,H 40) 109.58 -0.000712 0.01 109.59 120. D(S 5,C 1,C 0,C 4) -179.84 -0.001900 0.10 -179.74 121. D(H 21,C 1,C 0,N 2) 179.92 0.000472 -0.01 179.91 122. D(H 21,C 1,C 0,C 4) 0.01 -0.000379 0.03 0.04 123. D(S 5,C 1,C 0,N 2) 0.07 -0.001048 0.06 0.13 124. D(C 3,N 2,C 0,C 4) 59.92 0.000975 -0.04 59.88 125. D(C 3,N 2,C 0,C 1) -119.99 0.000113 -0.00 -119.99 126. D(H 22,N 2,C 0,C 4) -60.21 0.002094 -0.09 -60.30 127. D(H 22,N 2,C 0,C 1) 119.88 0.001231 -0.05 119.83 128. D(H 25,C 3,N 2,H 22) 30.18 -0.002210 0.12 30.30 129. D(H 25,C 3,N 2,C 0) -89.56 -0.005074 0.24 -89.32 130. D(H 24,C 3,N 2,H 22) 150.55 -0.006679 0.32 150.88 131. D(C 11,C 3,N 2,H 22) -163.10 0.002989 -0.14 -163.24 132. D(H 24,C 3,N 2,C 0) 30.81 -0.009543 0.45 31.26 133. D(C 11,C 3,N 2,C 0) 77.16 0.000125 -0.01 77.14 134. D(H 23,C 3,N 2,C 0) 150.31 -0.003776 0.18 150.49 135. D(H 23,C 3,N 2,H 22) -89.95 -0.000912 0.06 -89.89 136. D(H 28,C 4,C 0,N 2) 30.03 -0.000222 0.01 30.04 137. D(H 27,C 4,C 0,N 2) 150.14 -0.001510 0.07 150.21 138. D(H 27,C 4,C 0,C 1) -29.95 -0.000689 0.04 -29.91 139. D(H 26,C 4,C 0,N 2) -89.85 -0.001740 0.09 -89.76 140. D(H 28,C 4,C 0,C 1) -150.06 0.000599 -0.03 -150.09 141. D(H 26,C 4,C 0,C 1) 90.06 -0.000919 0.05 90.11 142. D(N 8,S 5,C 1,H 21) 30.10 -0.001401 0.06 30.17 143. D(O 7,S 5,C 1,H 21) -89.10 -0.010430 0.50 -88.61 144. D(O 7,S 5,C 1,C 0) 90.74 -0.008936 0.43 91.17 145. D(O 6,S 5,C 1,H 21) 149.09 0.010348 -0.47 148.62 146. D(N 8,S 5,C 1,C 0) -150.05 0.000092 -0.01 -150.06 147. D(O 6,S 5,C 1,C 0) -31.06 0.011841 -0.54 -31.60 148. D(C 9,N 8,S 5,O 7) 32.91 0.003546 -0.20 32.71 149. D(C 9,N 8,S 5,O 6) 154.11 -0.011915 0.59 154.70 150. D(C 9,N 8,S 5,C 1) -85.94 -0.010247 0.45 -85.49 151. D(C 10,N 8,S 5,O 7) -88.24 0.015284 -0.71 -88.95 152. D(C 10,N 8,S 5,O 6) 32.96 -0.000177 0.08 33.03 153. D(C 10,N 8,S 5,C 1) 152.90 0.001491 -0.06 152.85 154. D(H 31,C 9,N 8,C 10) -149.38 -0.001706 0.11 -149.27 155. D(H 31,C 9,N 8,S 5) 90.43 0.001581 -0.10 90.33 156. D(H 30,C 9,N 8,C 10) -29.60 0.000963 -0.02 -29.63 157. D(H 30,C 9,N 8,S 5) -149.80 0.004249 -0.23 -150.03 158. D(H 29,C 9,N 8,C 10) 90.48 0.000132 0.02 90.49 159. D(H 29,C 9,N 8,S 5) -29.72 0.003419 -0.19 -29.91 160. D(H 34,C 10,N 8,C 9) 114.67 0.002752 -0.15 114.52 161. D(H 34,C 10,N 8,S 5) -124.98 -0.001735 0.09 -124.89 162. D(H 33,C 10,N 8,C 9) -125.51 0.004535 -0.22 -125.73 163. D(H 33,C 10,N 8,S 5) -5.16 0.000049 0.02 -5.14 164. D(H 32,C 10,N 8,C 9) -5.37 0.002998 -0.15 -5.52 165. D(H 32,C 10,N 8,S 5) 114.98 -0.001488 0.09 115.07 166. D(C 14,C 11,C 3,H 25) -92.14 -0.008145 0.43 -91.71 167. D(C 14,C 11,C 3,H 24) -175.27 -0.011859 0.63 -174.64 168. D(C 14,C 11,C 3,H 23) 5.49 -0.009863 0.54 6.03 169. D(C 14,C 11,C 3,N 2) 102.82 -0.012099 0.64 103.45 170. D(C 12,C 11,C 3,H 25) 98.48 0.001373 -0.08 98.40 171. D(C 12,C 11,C 3,H 24) 15.36 -0.002341 0.12 15.47 172. D(C 12,C 11,C 3,H 23) -163.89 -0.000345 0.03 -163.86 173. D(C 12,C 11,C 3,N 2) -66.56 -0.002581 0.12 -66.43 174. D(O 18,C 13,C 11,C 3) -66.04 -0.012450 0.48 -65.56 175. D(O 18,C 13,C 11,C 14) -146.44 0.008165 -0.29 -146.73 176. D(O 16,C 13,C 11,C 3) 114.03 -0.012610 0.49 114.52 177. D(O 16,C 13,C 11,C 14) 33.64 0.008004 -0.28 33.36 178. D(O 17,C 14,C 11,C 3) -116.94 -0.006099 0.22 -116.72 179. D(O 17,C 14,C 11,C 12) -39.21 0.001172 0.03 -39.17 180. D(O 15,C 14,C 11,C 3) 77.59 -0.005162 0.02 77.61 181. D(O 15,C 14,C 11,C 12) 155.32 0.002109 -0.16 155.15 182. D(C 19,O 17,C 14,C 11) 16.58 0.002277 -0.18 16.40 183. D(C 19,O 17,C 14,O 15) 179.97 -0.000744 0.09 180.06 184. D(C 20,O 18,C 13,O 16) 90.41 -0.003713 0.18 90.59 185. D(C 20,O 18,C 13,C 12) -90.22 0.001382 -0.05 -90.27 186. D(H 37,C 19,O 17,C 14) 38.21 -0.003447 0.15 38.35 187. D(H 36,C 19,O 17,C 14) 158.00 -0.001276 0.06 158.05 188. D(H 35,C 19,O 17,C 14) -82.24 0.001213 -0.05 -82.29 189. D(H 40,C 20,O 18,C 13) 164.50 -0.000976 0.05 164.55 190. D(H 39,C 20,O 18,C 13) -75.64 0.000443 -0.01 -75.65 191. D(H 38,C 20,O 18,C 13) 44.67 -0.002843 0.13 44.80 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.338420 0.009026 -0.044208 C 0.908291 -0.681044 -0.055187 N -0.410646 1.446810 0.010302 C -1.141267 1.881439 1.215400 C -1.625853 -0.807358 -0.088767 S 2.468894 0.171800 0.000648 O 2.373226 1.616739 -0.737366 O 2.934082 0.339372 1.552765 N 3.594736 -0.823901 -0.853863 C 4.151634 -1.837318 0.068733 C 4.664876 0.030479 -1.416058 C 0.132503 1.931205 4.355278 C 0.210060 0.620442 4.358825 C 0.294218 -0.866287 4.407075 C 0.265885 3.411157 4.197317 O -1.047491 3.612883 4.414604 O 1.446170 -1.464918 4.466877 O 1.098893 4.524827 4.132450 O -0.909921 -1.621508 4.368251 C 2.510343 4.159123 3.888672 C -1.406067 -1.855560 5.731613 H 0.918606 -1.795333 -0.096432 H -0.906674 1.787099 -0.839275 H -0.762434 2.873485 1.541205 H -0.982907 1.157964 2.035119 H -2.241197 1.959951 0.999842 H -1.959114 -1.047144 0.955161 H -1.455864 -1.763126 -0.646551 H -2.426758 -0.216943 -0.603030 H 4.174937 -1.432350 1.114187 H 5.190078 -2.096789 -0.252426 H 3.518426 -2.762164 0.045389 H 5.644432 -0.220895 -0.936806 H 4.428836 1.108363 -1.228746 H 4.738413 -0.141487 -2.520837 H 2.993033 3.868529 4.856278 H 3.031530 5.048611 3.457142 H 2.562697 3.308549 3.170315 H -1.346447 -0.907961 6.327584 H -0.787023 -2.648834 6.224550 H -2.470792 -2.191233 5.666540 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.000 -0.639521 0.017056 -0.083540 1 C 6.0000 0 12.000 1.716422 -1.286986 -0.104288 2 N 7.0000 0 14.003 -0.776009 2.734075 0.019468 3 C 6.0000 0 12.000 -2.156683 3.555405 2.296773 4 C 6.0000 0 12.000 -3.072418 -1.525686 -0.167745 5 S 16.0000 0 31.972 4.665533 0.324656 0.001225 6 O 8.0000 0 15.995 4.484747 3.055194 -1.393420 7 O 8.0000 0 15.995 5.544612 0.641321 2.934300 8 N 7.0000 0 14.003 6.793067 -1.556947 -1.613567 9 C 6.0000 0 12.000 7.845450 -3.472028 0.129887 10 C 6.0000 0 12.000 8.815338 0.057597 -2.675963 11 C 6.0000 0 12.000 0.250394 3.649448 8.230282 12 C 6.0000 0 12.000 0.396956 1.172465 8.236985 13 C 6.0000 0 12.000 0.555992 -1.637045 8.328164 14 C 6.0000 0 12.000 0.502450 6.446152 7.931780 15 O 8.0000 0 15.995 -1.979470 6.827360 8.342392 16 O 8.0000 0 15.995 2.732865 -2.768294 8.441174 17 O 8.0000 0 15.995 2.076607 8.550684 7.809199 18 O 8.0000 0 15.995 -1.719502 -3.064206 8.254797 19 C 6.0000 0 12.000 4.743861 7.859604 7.348525 20 C 6.0000 0 12.000 -2.657082 -3.506499 10.831178 21 H 1.0000 0 1.008 1.735913 -3.392687 -0.182231 22 H 1.0000 0 1.008 -1.713366 3.377128 -1.586001 23 H 1.0000 0 1.008 -1.440791 5.430099 2.912456 24 H 1.0000 0 1.008 -1.857426 2.188235 3.845817 25 H 1.0000 0 1.008 -4.235248 3.703771 1.889427 26 H 1.0000 0 1.008 -3.702188 -1.978815 1.804993 27 H 1.0000 0 1.008 -2.751184 -3.331825 -1.221804 28 H 1.0000 0 1.008 -4.585908 -0.409962 -1.139561 29 H 1.0000 0 1.008 7.889488 -2.706748 2.105509 30 H 1.0000 0 1.008 9.807826 -3.962357 -0.477017 31 H 1.0000 0 1.008 6.648861 -5.219733 0.085773 32 H 1.0000 0 1.008 10.666431 -0.417431 -1.770306 33 H 1.0000 0 1.008 8.369287 2.094503 -2.321993 34 H 1.0000 0 1.008 8.954302 -0.267371 -4.763691 35 H 1.0000 0 1.008 5.656013 7.310461 9.177035 36 H 1.0000 0 1.008 5.728762 9.540491 6.533051 37 H 1.0000 0 1.008 4.842796 6.252252 5.991028 38 H 1.0000 0 1.008 -2.544417 -1.715798 11.957401 39 H 1.0000 0 1.008 -1.487258 -5.005571 11.762695 40 H 1.0000 0 1.008 -4.669121 -4.140831 10.708208 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.424993119469 0.00000000 0.00000000 N 1 2 0 1.440629015806 121.83397459 0.00000000 C 3 1 2 1.474777983990 110.48011086 240.00398599 C 1 2 3 1.525107569468 118.62646181 180.12971080 S 2 1 3 1.779308808385 122.34369826 0.13008642 O 6 2 1 1.625319945681 111.11506230 328.39619428 O 6 2 1 1.628970987799 109.24916721 91.17172687 N 6 2 1 1.728910550492 106.23593159 209.95059047 C 9 6 2 1.479301634808 109.35588120 274.51249656 C 9 6 2 1.480279848048 109.03047657 152.84964338 C 4 3 1 3.388775731125 125.11607121 77.15210061 C 12 4 3 1.313060271869 90.57552895 293.56643979 C 13 12 4 1.489890270902 178.29263426 207.00911714 C 12 4 3 1.494322638466 87.14271908 103.44466928 O 15 12 4 1.346425703996 92.53648222 77.69049053 O 14 13 12 1.299587837900 120.74471041 267.04662025 O 15 12 4 1.392254157101 148.27068542 243.31660016 O 14 13 12 1.421906259289 118.76944113 87.88730870 C 18 15 12 1.478296110137 112.39951638 16.39422799 C 19 14 13 1.469590736848 110.19171268 269.73693664 H 2 1 3 1.115099764105 119.49100588 179.90727958 H 3 1 2 1.040971779296 108.61811491 119.83149682 H 4 3 1 1.110773731260 109.50708891 150.49617522 H 4 3 1 1.104732067222 110.01742930 31.25274928 H 4 3 1 1.123598621953 110.41409809 270.68409921 H 5 1 2 1.121759609897 109.75647260 90.11288911 H 5 1 2 1.119603314232 110.08118464 330.08604138 H 5 1 2 1.120046951356 109.56455705 209.91338850 H 10 9 6 1.121390371993 109.99039964 330.08864552 H 10 9 6 1.117513178055 109.24756013 209.97295393 H 10 9 6 1.121086991395 109.84823104 90.32673712 H 11 9 6 1.119107751754 109.90694473 115.07208506 H 11 9 6 1.119211699175 109.86680720 354.86076200 H 11 9 6 1.120497829732 109.47078389 235.11519874 H 20 18 15 1.119685446276 109.46902653 277.70973648 H 20 18 15 1.117605286221 108.18223643 158.05436383 H 20 18 15 1.114564203824 109.87206077 38.35514612 H 21 19 14 1.121017122273 109.91495364 44.80411473 H 21 19 14 1.120485444146 109.53390971 284.35235033 H 21 19 14 1.118280391891 108.37662833 164.54978654 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.692846738519 0.00000000 0.00000000 N 1 2 0 2.722394300454 121.83397459 0.00000000 C 3 1 2 2.786926498078 110.48011086 240.00398599 C 1 2 3 2.882035631064 118.62646181 180.12971080 S 2 1 3 3.362406355521 122.34369826 0.13008642 O 6 2 1 3.071409577337 111.11506230 328.39619428 O 6 2 1 3.078309047044 109.24916721 91.17172687 N 6 2 1 3.267167450477 106.23593159 209.95059047 C 9 6 2 2.795474959250 109.35588120 274.51249656 C 9 6 2 2.797323514373 109.03047657 152.84964338 C 4 3 1 6.403858061105 125.11607121 77.15210061 C 12 4 3 2.481324311164 90.57552895 293.56643979 C 13 12 4 2.815484581599 178.29263426 207.00911714 C 12 4 3 2.823860542419 87.14271908 103.44466928 O 15 12 4 2.544375840225 92.53648222 77.69049053 O 14 13 12 2.455865100605 120.74471041 267.04662025 O 15 12 4 2.630979065735 148.27068542 243.31660016 O 14 13 12 2.687013418165 118.76944113 87.88730870 C 18 15 12 2.793574793000 112.39951638 16.39422799 C 19 14 13 2.777124021590 110.19171268 269.73693664 H 2 1 3 2.107233166158 119.49100588 179.90727958 H 3 1 2 1.967151576010 108.61811491 119.83149682 H 4 3 1 2.099058148836 109.50708891 150.49617522 H 4 3 1 2.087641058411 110.01742930 31.25274928 H 4 3 1 2.123293679942 110.41409809 270.68409921 H 5 1 2 2.119818450800 109.75647260 90.11288911 H 5 1 2 2.115743642530 110.08118464 330.08604138 H 5 1 2 2.116581995196 109.56455705 209.91338850 H 10 9 6 2.119120692283 109.99039964 330.08864552 H 10 9 6 2.111793857572 109.24756013 209.97295393 H 10 9 6 2.118547386039 109.84823104 90.32673712 H 11 9 6 2.114807165164 109.90694473 115.07208506 H 11 9 6 2.115003597321 109.86680720 354.86076200 H 11 9 6 2.117434031847 109.47078389 235.11519874 H 20 18 15 2.115898849599 109.46902653 277.70973648 H 20 18 15 2.111967916780 108.18223643 158.05436383 H 20 18 15 2.106221103900 109.87206077 38.35514612 H 21 19 14 2.118415352533 109.91495364 44.80411473 H 21 19 14 2.117410626482 109.53390971 284.35235033 H 21 19 14 2.113243681609 108.37662833 164.54978654 ************************************************************ * Program running with 16 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 /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 188 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 17766 Shell pairs after pre-screening ... 13166 Total number of primitive shell pairs ... 64604 Primitive shell pairs kept ... 30449 la=0 lb=0: 4254 shell pairs la=1 lb=0: 4935 shell pairs la=1 lb=1: 1487 shell pairs la=2 lb=0: 1497 shell pairs la=2 lb=1: 862 shell pairs la=2 lb=2: 131 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp... done ( 0.7 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1900.367356693499 Eh SHARK setup successfully completed in 2.4 seconds Maximum memory used throughout the entire GTOINT-calculation: 29.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.045e-04 Time for diagonalization ... 0.047 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.023 sec Total time needed ... 0.073 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-12 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 ... 474146 Total number of batches ... 7430 Average number of points per batch ... 63 Average number of grid points per atom ... 11565 Time for grid setup = 9.400 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm ****Turning on KDIIS(Cayley)**** 0 -1426.4370825519 0.000000000000 0.00618267 0.00008910 0.0091993 0.011200528 1 -1426.4396406378 -0.002558085875 0.01304195 0.00017422 0.0082780 0.009965755 2 -1426.4431061400 -0.003465502214 0.02249056 0.00029225 0.0066299 0.008146384 3 -1426.4473936982 -0.004287558260 0.03667004 0.00044916 0.0039795 0.005025576 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -1426.44999710 -0.0026034051 0.001392 0.001392 0.001945 0.000023 5 -1426.45002388 -0.0000267727 0.000397 0.002385 0.002475 0.000025 6 -1426.45000348 0.0000203979 0.001352 0.001913 0.001962 0.000017 7 -1426.45002631 -0.0000228347 0.000168 0.000489 0.000769 0.000012 8 -1426.45002353 0.0000027838 0.000265 0.000315 0.000573 0.000008 9 -1426.45002706 -0.0000035304 0.000060 0.000187 0.000345 0.000005 10 -1426.45002657 0.0000004909 0.000134 0.000138 0.000246 0.000003 11 -1426.45002720 -0.0000006356 0.000013 0.000045 0.000079 0.000001 12 -1426.45002717 0.0000000352 0.000028 0.000034 0.000059 0.000001 13 -1426.45002721 -0.0000000430 0.000003 0.000007 0.000021 0.000000 14 -1426.45002721 0.0000000017 0.000006 0.000005 0.000013 0.000000 15 -1426.45002721 -0.0000000024 0.000001 0.000003 0.000004 0.000000 16 -1426.45002721 0.0000000001 0.000002 0.000003 0.000003 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** Total Energy : -1426.45002721 Eh -38815.67859 eV Last Energy change ... -1.5848e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 1.6442e-06 Tolerance : 1.0000e-08 **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.en.tmp) **** **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 2 min 20 sec Maximum memory used throughout the entire SCF-calculation: 168.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.071854673 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1426.521881885620 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ 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 ... 41 Basis set dimensions ... 398 Integral neglect threshold ... 1.0e-12 Integral primitive cutoff ... 1.0e-14 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) SHARK-RIJK-Gradient ... InCore (phase-1: 1.9 sec)(LinEq:( 11.1 sec)(2Indx: 0.1 sec)(phase-2:PHASE 2 DONE 2.5 sec) Exchange-correlation gradient ... done Dispersion correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.054529846 0.020341657 0.008694769 2 C : 0.054116486 -0.021542388 0.005985004 3 N : 0.007595016 0.020235886 0.001889174 4 C : 0.008852573 -0.005373625 0.008216857 5 C : -0.003343074 0.001967443 0.000902305 6 S : -0.013683851 -0.125625935 -0.060343272 7 O : -0.007019842 0.099756896 -0.035856484 8 O : 0.031786456 0.018741471 0.090975432 9 N : -0.005683026 -0.002632708 -0.009801615 10 C : 0.003673866 0.014901141 -0.007269335 11 C : -0.006291343 -0.009756258 0.009579019 12 C : -0.069853639 0.102585514 0.017409355 13 C : 0.008162826 -0.098953886 -0.002817033 14 C : -0.077264601 0.049055604 -0.001635914 15 C : 0.147851328 -0.019799935 -0.046029005 16 O : -0.105110602 -0.017124435 0.024613815 17 O : 0.110643853 -0.057406776 0.005358726 18 O : 0.005231278 0.078642178 0.007415291 19 O : -0.027813854 -0.028328790 -0.020049969 20 C : -0.003160639 0.000007840 -0.000385896 21 C : -0.002448294 -0.000507345 0.005630775 22 H : -0.005107797 -0.015025832 -0.001339011 23 H : -0.011023062 0.004614785 -0.012112360 24 H : 0.004178755 0.005630652 0.001073440 25 H : 0.000754956 -0.005666052 0.003611676 26 H : -0.008675865 -0.000809516 -0.009416662 27 H : -0.000795390 -0.002334605 0.011274564 28 H : 0.004569361 -0.009165059 -0.008082331 29 H : -0.007430501 0.007417195 -0.006257560 30 H : -0.001894678 0.005870479 0.010432378 31 H : 0.013752515 -0.000835321 -0.001866797 32 H : -0.008003413 -0.008638853 -0.001331116 33 H : 0.010335938 -0.004649359 0.005753536 34 H : -0.003645583 0.012004949 0.005465270 35 H : 0.000181895 -0.002498949 -0.011758401 36 H : 0.005862662 -0.003724980 0.010225234 37 H : 0.009952235 0.008576014 -0.005721716 38 H : -0.000541178 -0.006938913 -0.005334393 39 H : 0.002384068 0.009922590 0.005362717 40 H : 0.006146522 -0.008598719 0.005037655 41 H : -0.012712510 -0.004334054 0.002501878 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000066713 0.0000190766 0.0000295221 Norm of the cartesian gradient ... 0.3820858010 RMS gradient ... 0.0344515165 MAX gradient ... 0.1478513284 ------- TIMINGS ------- Total SCF gradient time ... 25.660 sec One electron gradient .... 0.267 sec ( 1.0%) RI-JK gradient .... 17.876 sec ( 69.7%) XC gradient .... 6.692 sec ( 26.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 239.4 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 .... 41 Number of internal coordinates .... 191 Current Energy .... -1426.521881886 Eh Current gradient norm .... 0.382085801 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 .... 0.813632890 Lowest eigenvalues of augmented Hessian: -0.217543269 0.000300330 0.000514583 0.001514882 0.001634211 Length of the computed step .... 0.714547050 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.217543 iter: 1 x= -0.386641 g= 2.487186 f(x)= 0.420577 iter: 2 x= -0.579471 g= 0.872838 f(x)= 0.168310 iter: 3 x= -0.734001 g= 0.371820 f(x)= 0.057457 iter: 4 x= -0.795683 g= 0.217087 f(x)= 0.013390 iter: 5 x= -0.802399 g= 0.179572 f(x)= 0.001206 iter: 6 x= -0.802467 g= 0.176028 f(x)= 0.000012 iter: 7 x= -0.802467 g= 0.175993 f(x)= 0.000000 iter: 8 x= -0.802467 g= 0.175993 f(x)= 0.000000 The output lambda is .... -0.802467 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0217072382 Transforming coordinates: Iter 0: RMS(Cart)= 0.0741510203 RMS(Int)= 0.0215910476 Iter 1: RMS(Cart)= 0.0021584001 RMS(Int)= 0.0007773494 Iter 2: RMS(Cart)= 0.0002493964 RMS(Int)= 0.0000680478 Iter 3: RMS(Cart)= 0.0001439855 RMS(Int)= 0.0000125826 Iter 4: RMS(Cart)= 0.0000695203 RMS(Int)= 0.0000054612 Iter 5: RMS(Cart)= 0.0000340964 RMS(Int)= 0.0000026612 Iter 6: RMS(Cart)= 0.0000166783 RMS(Int)= 0.0000013014 Iter 7: RMS(Cart)= 0.0000081624 RMS(Int)= 0.0000006369 Iter 8: RMS(Cart)= 0.0000039944 RMS(Int)= 0.0000003117 Iter 9: RMS(Cart)= 0.0000019547 RMS(Int)= 0.0000001525 Iter 10: RMS(Cart)= 0.0000009566 RMS(Int)= 0.0000000746 Iter 11: RMS(Cart)= 0.0000004681 RMS(Int)= 0.0000000365 Iter 12: RMS(Cart)= 0.0000002291 RMS(Int)= 0.0000000179 Iter 13: RMS(Cart)= 0.0000001121 RMS(Int)= 0.0000000087 Iter 14: RMS(Cart)= 0.0000000549 RMS(Int)= 0.0000000043 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.1063851618 0.0000002000 NO RMS gradient 0.0225364564 0.0000080000 NO MAX gradient 0.1285708119 0.0000300000 NO RMS step 0.0217072382 0.0001000000 NO MAX step 0.1133169367 0.0002000000 NO ........................................................ Max(Bonds) 0.0600 Max(Angles) 4.02 Max(Dihed) 0.92 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) 1.4250 0.070574 -0.0343 1.3907 2. B(N 2,C 0) 1.4406 0.015568 -0.0070 1.4337 3. B(C 3,N 2) 1.4748 -0.002649 0.0011 1.4759 4. B(C 4,C 0) 1.5251 0.007104 -0.0029 1.5222 5. B(S 5,C 1) 1.7793 0.012292 -0.0058 1.7735 6. B(O 6,S 5) 1.6253 0.105380 -0.0578 1.5675 7. B(O 7,S 5) 1.6290 0.101091 -0.0551 1.5739 8. B(N 8,S 5) 1.7289 -0.000194 0.0003 1.7292 9. B(C 9,N 8) 1.4793 -0.004927 0.0022 1.4815 10. B(C 10,N 8) 1.4803 -0.005841 0.0027 1.4830 11. B(C 11,C 3) 3.3888 -0.007268 0.0032 3.3920 12. B(C 12,C 11) 1.3131 0.128571 -0.0578 1.2552 13. B(C 13,C 12) 1.4899 0.026998 -0.0123 1.4776 14. B(C 14,C 11) 1.4943 0.044755 -0.0212 1.4731 15. B(O 15,C 14) 1.3464 0.103326 -0.0526 1.2938 16. B(O 16,C 13) 1.2996 0.124764 -0.0600 1.2396 17. B(O 17,C 14) 1.3923 0.067270 -0.0328 1.3594 18. B(O 18,C 13) 1.4219 0.046126 -0.0217 1.4002 19. B(C 19,O 17) 1.4783 0.014931 -0.0078 1.4705 20. B(C 20,O 18) 1.4696 0.019992 -0.0102 1.4594 21. B(H 21,C 1) 1.1151 0.015017 -0.0074 1.1077 22. B(H 22,N 2) 1.0410 0.016646 -0.0078 1.0331 23. B(H 23,O 15) 2.9807 0.010644 -0.0079 2.9728 24. B(H 23,C 14) 2.8985 0.009926 -0.0035 2.8950 25. B(H 23,C 11) 3.0996 -0.014701 0.0078 3.1075 26. B(H 23,C 3) 1.1108 0.015932 -0.0071 1.1037 27. B(H 24,C 3) 1.1047 0.017776 -0.0072 1.0975 28. B(H 24,C 11) 2.6880 -0.000146 -0.0026 2.6853 29. B(H 24,C 12) 2.6668 -0.009705 0.0045 2.6713 30. B(H 24,O 15) 3.4195 -0.010211 0.0095 3.4289 31. B(H 24,C 13) 3.3697 0.020592 -0.0086 3.3611 32. B(H 25,C 3) 1.1236 0.010243 -0.0051 1.1184 33. B(H 26,C 4) 1.1218 0.011228 -0.0056 1.1162 34. B(H 27,C 4) 1.1196 0.012544 -0.0062 1.1134 35. B(H 28,C 4) 1.1200 0.012096 -0.0060 1.1141 36. B(H 29,C 9) 1.1214 0.011807 -0.0060 1.1154 37. B(H 30,C 9) 1.1175 0.013510 -0.0066 1.1109 38. B(H 31,C 9) 1.1211 0.011675 -0.0058 1.1153 39. B(H 32,C 10) 1.1191 0.012555 -0.0062 1.1130 40. B(H 33,C 10) 1.1192 0.013245 -0.0067 1.1125 41. B(H 34,C 10) 1.1205 0.011989 -0.0060 1.1145 42. B(H 35,C 19) 1.1197 0.012331 -0.0061 1.1136 43. B(H 36,C 19) 1.1176 0.013676 -0.0068 1.1108 44. B(H 37,O 7) 3.4015 0.006649 -0.0041 3.3974 45. B(H 37,C 19) 1.1146 0.015209 -0.0073 1.1072 46. B(H 38,C 20) 1.1210 0.011365 -0.0056 1.1155 47. B(H 39,C 20) 1.1205 0.011700 -0.0057 1.1148 48. B(H 40,C 20) 1.1183 0.013259 -0.0066 1.1117 49. A(C 1,C 0,C 4) 118.63 0.006684 -0.30 118.33 50. A(C 1,C 0,N 2) 121.83 -0.011251 0.58 122.42 51. A(N 2,C 0,C 4) 119.54 0.004568 -0.29 119.25 52. A(S 5,C 1,H 21) 118.16 0.013223 -0.79 117.38 53. A(C 0,C 1,H 21) 119.49 0.002140 -0.07 119.42 54. A(C 0,C 1,S 5) 122.34 -0.015359 0.86 123.20 55. A(C 0,N 2,H 22) 108.62 0.005481 -0.31 108.31 56. A(C 0,N 2,C 3) 110.48 -0.006987 0.41 110.89 57. A(C 3,N 2,H 22) 109.54 0.000023 -0.01 109.53 58. A(H 23,C 3,H 25) 109.13 0.001888 -0.10 109.03 59. A(N 2,C 3,C 11) 125.12 0.000468 -0.05 125.07 60. A(N 2,C 3,H 23) 109.51 0.000160 -0.03 109.48 61. A(H 23,C 3,H 24) 108.56 0.005831 -0.34 108.22 62. A(N 2,C 3,H 24) 110.02 -0.003818 0.22 110.24 63. A(C 11,C 3,H 25) 123.00 0.006463 -0.39 122.62 64. A(C 11,C 3,H 24) 42.96 0.008878 -0.56 42.41 65. A(H 24,C 3,H 25) 109.17 0.002214 -0.14 109.04 66. A(N 2,C 3,H 25) 110.41 -0.006024 0.38 110.79 67. A(C 11,C 3,H 23) 65.60 -0.003036 0.21 65.81 68. A(H 27,C 4,H 28) 109.26 0.001815 -0.12 109.14 69. A(C 0,C 4,H 28) 109.56 -0.001175 0.09 109.65 70. A(H 26,C 4,H 28) 109.12 0.002817 -0.19 108.93 71. A(H 26,C 4,H 27) 109.04 0.003015 -0.18 108.86 72. A(C 0,C 4,H 26) 109.76 -0.002014 0.12 109.88 73. A(C 0,C 4,H 27) 110.08 -0.004362 0.27 110.35 74. A(C 1,S 5,O 7) 109.25 0.002125 -0.15 109.10 75. A(O 7,S 5,N 8) 110.13 -0.004338 0.25 110.38 76. A(C 1,S 5,O 6) 111.12 -0.009431 0.51 111.62 77. A(O 6,S 5,N 8) 109.02 0.002164 -0.12 108.90 78. A(C 1,S 5,N 8) 106.24 0.022664 -1.37 104.86 79. A(O 6,S 5,O 7) 110.98 -0.011789 0.83 111.81 80. A(C 9,N 8,C 10) 111.11 -0.008589 0.46 111.57 81. A(S 5,N 8,C 10) 109.03 0.001057 0.01 109.04 82. A(S 5,N 8,C 9) 109.36 -0.000189 0.06 109.42 83. A(H 30,C 9,H 31) 109.11 0.002351 -0.15 108.96 84. A(H 29,C 9,H 31) 109.21 0.001686 -0.09 109.12 85. A(N 8,C 9,H 31) 109.85 -0.002228 0.12 109.97 86. A(H 29,C 9,H 30) 109.42 0.000508 -0.03 109.38 87. A(N 8,C 9,H 30) 109.25 0.001731 -0.11 109.14 88. A(N 8,C 9,H 29) 109.99 -0.003994 0.26 110.25 89. A(H 33,C 10,H 34) 109.07 0.002664 -0.16 108.91 90. A(H 32,C 10,H 34) 109.29 0.001103 -0.06 109.22 91. A(H 32,C 10,H 33) 109.22 0.001631 -0.09 109.13 92. A(N 8,C 10,H 33) 109.87 -0.002972 0.19 110.05 93. A(N 8,C 10,H 32) 109.91 -0.002375 0.13 110.04 94. A(N 8,C 10,H 34) 109.47 0.000011 -0.00 109.47 95. A(C 3,C 11,C 14) 87.14 0.009635 -0.46 86.68 96. A(C 12,C 11,C 14) 169.63 -0.010325 0.75 170.38 97. A(C 3,C 11,C 12) 90.58 -0.011053 0.61 91.19 98. L(C 11,C 12,C 13,C 3, 1) 181.52 -0.005061 0.19 181.71 99. L(C 11,C 12,C 13,C 3, 2) 180.84 -0.004600 0.22 181.07 100. A(O 16,C 13,O 18) 120.48 -0.006774 0.50 120.98 101. A(C 12,C 13,O 18) 118.77 0.013777 -0.97 117.80 102. A(C 12,C 13,O 16) 120.74 -0.006963 0.46 121.21 103. A(O 15,C 14,O 17) 118.12 0.007603 -0.26 117.86 104. A(C 11,C 14,O 17) 148.27 0.058063 -3.82 144.46 105. A(C 11,C 14,O 15) 92.54 -0.064594 4.02 96.56 106. A(C 14,O 17,C 19) 112.40 -0.022470 1.36 113.76 107. A(C 13,O 18,C 20) 110.19 -0.008850 0.63 110.82 108. A(H 36,C 19,H 37) 109.67 -0.001118 0.06 109.73 109. A(H 35,C 19,H 37) 109.80 -0.001795 0.10 109.89 110. A(O 17,C 19,H 37) 109.87 -0.002434 0.14 110.01 111. A(H 35,C 19,H 36) 109.83 -0.001881 0.09 109.92 112. A(O 17,C 19,H 36) 108.18 0.007538 -0.41 107.77 113. A(O 17,C 19,H 35) 109.47 -0.000195 0.02 109.49 114. A(O 18,C 20,H 40) 108.38 0.006064 -0.32 108.06 115. A(H 38,C 20,H 39) 109.58 -0.000293 0.01 109.59 116. A(O 18,C 20,H 39) 109.53 -0.000819 0.06 109.60 117. A(O 18,C 20,H 38) 109.91 -0.003111 0.19 110.10 118. A(H 39,C 20,H 40) 109.82 -0.001644 0.07 109.90 119. A(H 38,C 20,H 40) 109.59 -0.000155 -0.01 109.58 120. D(S 5,C 1,C 0,C 4) -179.74 -0.001950 0.14 -179.60 121. D(H 21,C 1,C 0,N 2) 179.91 0.000200 -0.00 179.90 122. D(H 21,C 1,C 0,C 4) 0.04 -0.000587 0.05 0.09 123. D(S 5,C 1,C 0,N 2) 0.13 -0.001163 0.09 0.22 124. D(C 3,N 2,C 0,C 4) 59.87 0.000962 -0.06 59.82 125. D(C 3,N 2,C 0,C 1) -120.00 0.000166 0.00 -120.00 126. D(H 22,N 2,C 0,C 4) -60.30 0.001733 -0.10 -60.40 127. D(H 22,N 2,C 0,C 1) 119.83 0.000937 -0.05 119.79 128. D(H 25,C 3,N 2,H 22) 30.30 -0.002512 0.19 30.49 129. D(H 25,C 3,N 2,C 0) -89.32 -0.004957 0.33 -88.99 130. D(H 24,C 3,N 2,H 22) 150.87 -0.006099 0.40 151.27 131. D(C 11,C 3,N 2,H 22) -163.23 0.002391 -0.14 -163.37 132. D(H 24,C 3,N 2,C 0) 31.25 -0.008544 0.54 31.79 133. D(C 11,C 3,N 2,C 0) 77.15 -0.000054 -0.00 77.15 134. D(H 23,C 3,N 2,C 0) 150.50 -0.003622 0.24 150.73 135. D(H 23,C 3,N 2,H 22) -89.89 -0.001177 0.10 -89.79 136. D(H 28,C 4,C 0,N 2) 30.04 -0.000236 0.02 30.06 137. D(H 27,C 4,C 0,N 2) 150.21 -0.001456 0.10 150.32 138. D(H 27,C 4,C 0,C 1) -29.91 -0.000709 0.05 -29.87 139. D(H 26,C 4,C 0,N 2) -89.76 -0.001731 0.12 -89.64 140. D(H 28,C 4,C 0,C 1) -150.09 0.000511 -0.03 -150.12 141. D(H 26,C 4,C 0,C 1) 90.11 -0.000984 0.07 90.18 142. D(N 8,S 5,C 1,H 21) 30.17 -0.001359 0.08 30.25 143. D(O 7,S 5,C 1,H 21) -88.61 -0.010001 0.66 -87.95 144. D(O 7,S 5,C 1,C 0) 91.17 -0.008677 0.57 91.74 145. D(O 6,S 5,C 1,H 21) 148.62 0.009672 -0.61 148.01 146. D(N 8,S 5,C 1,C 0) -150.05 -0.000035 -0.01 -150.06 147. D(O 6,S 5,C 1,C 0) -31.60 0.010996 -0.70 -32.30 148. D(C 9,N 8,S 5,O 7) 32.71 0.004269 -0.31 32.40 149. D(C 9,N 8,S 5,O 6) 154.69 -0.011707 0.80 155.49 150. D(C 9,N 8,S 5,C 1) -85.49 -0.008937 0.54 -84.95 151. D(C 10,N 8,S 5,O 7) -88.95 0.014280 -0.92 -89.87 152. D(C 10,N 8,S 5,O 6) 33.03 -0.001696 0.19 33.22 153. D(C 10,N 8,S 5,C 1) 152.85 0.001075 -0.07 152.78 154. D(H 31,C 9,N 8,C 10) -149.27 -0.002195 0.17 -149.10 155. D(H 31,C 9,N 8,S 5) 90.33 0.002056 -0.17 90.15 156. D(H 30,C 9,N 8,C 10) -29.63 0.000394 0.00 -29.62 157. D(H 30,C 9,N 8,S 5) -150.03 0.004645 -0.34 -150.37 158. D(H 29,C 9,N 8,C 10) 90.49 -0.000358 0.05 90.54 159. D(H 29,C 9,N 8,S 5) -29.91 0.003893 -0.29 -30.21 160. D(H 34,C 10,N 8,C 9) 114.52 0.003022 -0.23 114.30 161. D(H 34,C 10,N 8,S 5) -124.88 -0.001925 0.14 -124.74 162. D(H 33,C 10,N 8,C 9) -125.73 0.004475 -0.31 -126.04 163. D(H 33,C 10,N 8,S 5) -5.14 -0.000473 0.06 -5.08 164. D(H 32,C 10,N 8,C 9) -5.52 0.003126 -0.23 -5.75 165. D(H 32,C 10,N 8,S 5) 115.07 -0.001821 0.14 115.21 166. D(C 14,C 11,C 3,H 25) -91.71 -0.008627 0.61 -91.10 167. D(C 14,C 11,C 3,H 24) -174.66 -0.011791 0.83 -173.83 168. D(C 14,C 11,C 3,H 23) 6.02 -0.010461 0.76 6.77 169. D(C 14,C 11,C 3,N 2) 103.44 -0.012402 0.88 104.32 170. D(C 12,C 11,C 3,H 25) 98.41 0.001589 -0.12 98.29 171. D(C 12,C 11,C 3,H 24) 15.46 -0.001576 0.10 15.56 172. D(C 12,C 11,C 3,H 23) -163.86 -0.000245 0.02 -163.84 173. D(C 12,C 11,C 3,N 2) -66.43 -0.002186 0.15 -66.29 174. D(O 18,C 13,C 11,C 3) -65.54 -0.009491 0.47 -65.07 175. D(O 18,C 13,C 11,C 14) -146.74 0.004856 -0.15 -146.89 176. D(O 16,C 13,C 11,C 3) 114.54 -0.008932 0.42 114.96 177. D(O 16,C 13,C 11,C 14) 33.33 0.005415 -0.20 33.13 178. D(O 17,C 14,C 11,C 3) -116.68 -0.004531 0.21 -116.47 179. D(O 17,C 14,C 11,C 12) -39.21 -0.000402 0.17 -39.04 180. D(O 15,C 14,C 11,C 3) 77.69 -0.000745 -0.30 77.39 181. D(O 15,C 14,C 11,C 12) 155.17 0.003385 -0.34 154.83 182. D(C 19,O 17,C 14,C 11) 16.39 0.004089 -0.38 16.02 183. D(C 19,O 17,C 14,O 15) -179.94 -0.002269 0.24 -179.70 184. D(C 20,O 18,C 13,O 16) 90.58 -0.002807 0.18 90.76 185. D(C 20,O 18,C 13,C 12) -90.26 0.000219 0.02 -90.24 186. D(H 37,C 19,O 17,C 14) 38.36 -0.002930 0.17 38.53 187. D(H 36,C 19,O 17,C 14) 158.05 -0.001161 0.07 158.13 188. D(H 35,C 19,O 17,C 14) -82.29 0.000928 -0.05 -82.34 189. D(H 40,C 20,O 18,C 13) 164.55 -0.000955 0.07 164.62 190. D(H 39,C 20,O 18,C 13) -75.65 0.000206 0.00 -75.65 191. D(H 38,C 20,O 18,C 13) 44.80 -0.002613 0.17 44.97 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.300663 0.019231 -0.053592 C 0.923644 -0.640279 -0.067477 N -0.403675 1.447599 0.014543 C -1.146883 1.864795 1.219517 C -1.571860 -0.816341 -0.108977 S 2.482107 0.203230 0.002573 O 2.414873 1.599920 -0.705789 O 2.931060 0.331006 1.505647 N 3.576357 -0.814236 -0.867867 C 4.107878 -1.856745 0.040686 C 4.663322 0.019032 -1.436611 C 0.117940 1.925191 4.366408 C 0.222595 0.674092 4.376479 C 0.338242 -0.797919 4.437916 C 0.198593 3.388879 4.213548 O -1.058214 3.629925 4.404792 O 1.444316 -1.352806 4.511172 O 1.046983 4.449869 4.162212 O -0.842808 -1.548390 4.389346 C 2.450731 4.075725 3.934395 C -1.364957 -1.781277 5.732091 H 0.945139 -1.746573 -0.119498 H -0.900246 1.777709 -0.829152 H -0.792233 2.857949 1.545765 H -0.974354 1.153014 2.036880 H -2.244062 1.920321 1.009650 H -1.904669 -1.070013 0.925779 H -1.390391 -1.760563 -0.670303 H -2.378030 -0.238757 -0.616588 H 4.153119 -1.470966 1.086273 H 5.128645 -2.143084 -0.291168 H 3.451381 -2.757856 0.011903 H 5.637143 -0.256740 -0.973705 H 4.459671 1.095503 -1.243372 H 4.720503 -0.145750 -2.537414 H 2.917139 3.777210 4.900556 H 2.974882 4.962751 3.519177 H 2.507133 3.236993 3.213774 H -1.329187 -0.837952 6.326327 H -0.756388 -2.565701 6.239062 H -2.418852 -2.122290 5.637611 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.000 -0.568170 0.036341 -0.101275 1 C 6.0000 0 12.000 1.745434 -1.209953 -0.127514 2 N 7.0000 0 14.003 -0.762836 2.735566 0.027482 3 C 6.0000 0 12.000 -2.167296 3.523952 2.304554 4 C 6.0000 0 12.000 -2.970385 -1.542660 -0.205937 5 S 16.0000 0 31.972 4.690502 0.384050 0.004862 6 O 8.0000 0 15.995 4.563449 3.023411 -1.333747 7 O 8.0000 0 15.995 5.538900 0.625510 2.845261 8 N 7.0000 0 14.003 6.758336 -1.538683 -1.640030 9 C 6.0000 0 12.000 7.762765 -3.508740 0.076886 10 C 6.0000 0 12.000 8.812401 0.035965 -2.714801 11 C 6.0000 0 12.000 0.222874 3.638083 8.251315 12 C 6.0000 0 12.000 0.420644 1.273849 8.270346 13 C 6.0000 0 12.000 0.639184 -1.507849 8.386445 14 C 6.0000 0 12.000 0.375287 6.404054 7.962451 15 O 8.0000 0 15.995 -1.999736 6.859565 8.323851 16 O 8.0000 0 15.995 2.729361 -2.556433 8.524880 17 O 8.0000 0 15.995 1.978512 8.409034 7.865440 18 O 8.0000 0 15.995 -1.592676 -2.926033 8.294663 19 C 6.0000 0 12.000 4.631210 7.702004 7.434929 20 C 6.0000 0 12.000 -2.579396 -3.366126 10.832082 21 H 1.0000 0 1.008 1.786054 -3.300544 -0.225818 22 H 1.0000 0 1.008 -1.701217 3.359383 -1.566871 23 H 1.0000 0 1.008 -1.497103 5.400740 2.921072 24 H 1.0000 0 1.008 -1.841262 2.178881 3.849146 25 H 1.0000 0 1.008 -4.240663 3.628882 1.907961 26 H 1.0000 0 1.008 -3.599303 -2.022032 1.749469 27 H 1.0000 0 1.008 -2.627458 -3.326981 -1.266688 28 H 1.0000 0 1.008 -4.493826 -0.451184 -1.165183 29 H 1.0000 0 1.008 7.848257 -2.779723 2.052758 30 H 1.0000 0 1.008 9.691734 -4.049842 -0.550227 31 H 1.0000 0 1.008 6.522165 -5.211593 0.022493 32 H 1.0000 0 1.008 10.652656 -0.485168 -1.840035 33 H 1.0000 0 1.008 8.427557 2.070200 -2.349633 34 H 1.0000 0 1.008 8.920458 -0.275428 -4.795018 35 H 1.0000 0 1.008 5.512594 7.137892 9.260708 36 H 1.0000 0 1.008 5.621712 9.378241 6.650280 37 H 1.0000 0 1.008 4.737795 6.117029 6.073153 38 H 1.0000 0 1.008 -2.511799 -1.583501 11.955026 39 H 1.0000 0 1.008 -1.429366 -4.848473 11.790118 40 H 1.0000 0 1.008 -4.570968 -4.010548 10.653540 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.390709623090 0.00000000 0.00000000 N 1 2 0 1.433697842109 122.42472626 0.00000000 C 3 1 2 1.475931523715 110.89126777 240.00057559 C 1 2 3 1.522231992456 118.32648698 180.18613660 S 2 1 3 1.773477279897 123.20706799 0.21707097 O 6 2 1 1.567494444600 111.60807858 327.69357633 O 6 2 1 1.573886428717 109.08695751 91.73913544 N 6 2 1 1.729244760561 104.85289160 209.95003833 C 9 6 2 1.481488769024 109.41294506 275.05916768 C 9 6 2 1.483002569791 109.04102097 152.78527152 C 4 3 1 3.392100316787 125.07656671 77.16184068 C 12 4 3 1.255508879715 91.19072938 293.71257918 C 13 12 4 1.477824870748 178.05529198 210.46784483 C 12 4 3 1.473857212540 86.66749736 104.30675555 O 15 12 4 1.293925548254 96.69148178 77.47826689 O 14 13 12 1.239623097020 121.20790231 263.95319980 O 15 12 4 1.359448730996 144.40373480 243.54947197 O 14 13 12 1.400158300547 117.80286970 84.94248316 C 18 15 12 1.470507396902 113.76673955 15.99759787 C 19 14 13 1.459396706360 110.81867687 269.76256636 H 2 1 3 1.107724536735 119.41717948 179.90380478 H 3 1 2 1.033138903207 108.30394776 119.78674992 H 4 3 1 1.103888113304 109.50077804 150.73497183 H 4 3 1 1.097488125736 110.21521961 31.78062891 H 4 3 1 1.118449581390 110.78209008 271.01658101 H 5 1 2 1.116168264141 109.87811326 90.18230214 H 5 1 2 1.113360737491 110.34998737 330.13461241 H 5 1 2 1.114083841224 109.65064276 209.88255336 H 10 9 6 1.115402832801 110.24611732 329.79203648 H 10 9 6 1.110892218374 109.13817774 209.62907542 H 10 9 6 1.115265816667 109.97119243 90.15410105 H 11 9 6 1.112950866916 110.03454321 115.21587550 H 11 9 6 1.112476749395 110.05387809 354.92266358 H 11 9 6 1.114536160664 109.47006066 235.25947692 H 20 18 15 1.113604355933 109.48775557 277.66280185 H 20 18 15 1.110835856971 107.76840790 158.12881329 H 20 18 15 1.107225160048 110.01046518 38.52737891 H 21 19 14 1.115463246485 110.10364767 44.97259614 H 21 19 14 1.114763717418 109.59665060 284.35430095 H 21 19 14 1.111715087718 108.05518112 164.61734514 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.628060319450 0.00000000 0.00000000 N 1 2 0 2.709296280379 122.42472626 0.00000000 C 3 1 2 2.789106372243 110.89126777 240.00057559 C 1 2 3 2.876601578035 118.32648698 180.18613660 S 2 1 3 3.351386363738 123.20706799 0.21707097 O 6 2 1 2.962135216737 111.60807858 327.69357633 O 6 2 1 2.974214316171 109.08695751 91.73913544 N 6 2 1 3.267799015978 104.85289160 209.95003833 C 9 6 2 2.799608043936 109.41294506 275.05916768 C 9 6 2 2.802468712807 109.04102097 152.78527152 C 4 3 1 6.410140617515 125.07656671 77.16184068 C 12 4 3 2.372567941368 91.19072938 293.71257918 C 13 12 4 2.792684279612 178.05529198 210.46784483 C 12 4 3 2.785186492205 86.66749736 104.30675555 O 15 12 4 2.445164923883 96.69148178 77.47826689 O 14 13 12 2.342548162652 121.20790231 263.95319980 O 15 12 4 2.568985794690 144.40373480 243.54947197 O 14 13 12 2.645915732171 117.80286970 84.94248316 C 18 15 12 2.778856258051 113.76673955 15.99759787 C 19 14 13 2.757860095767 110.81867687 269.76256636 H 2 1 3 2.093296006254 119.41717948 179.90380478 H 3 1 2 1.952349585360 108.30394776 119.78674992 H 4 3 1 2.086046216636 109.50077804 150.73497183 H 4 3 1 2.073951992872 110.21521961 31.78062891 H 4 3 1 2.113563403426 110.78209008 271.01658101 H 5 1 2 2.109252338600 109.87811326 90.18230214 H 5 1 2 2.103946882119 110.34998737 330.13461241 H 5 1 2 2.105313350141 109.65064276 209.88255336 H 10 9 6 2.107805882993 110.24611732 329.79203648 H 10 9 6 2.099282057030 109.13817774 209.62907542 H 10 9 6 2.107546960024 109.97119243 90.15410105 H 11 9 6 2.103172338982 110.03454321 115.21587550 H 11 9 6 2.102276386711 110.05387809 354.92266358 H 11 9 6 2.106168110006 109.47006066 235.25947692 H 20 18 15 2.104407254256 109.48775557 277.66280185 H 20 18 15 2.099175549414 107.76840790 158.12881329 H 20 18 15 2.092352321079 110.01046518 38.52737891 H 21 19 14 2.107920048311 110.10364767 44.97259614 H 21 19 14 2.106598129953 109.59665060 284.35430095 H 21 19 14 2.100837054736 108.05518112 164.61734514 ************************************************************ * Program running with 16 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 /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 188 Organizing shell pair data ... done ( 0.2 sec) Shell pair information Total number of shell pairs ... 17766 Shell pairs after pre-screening ... 13204 Total number of primitive shell pairs ... 64604 Primitive shell pairs kept ... 30615 la=0 lb=0: 4260 shell pairs la=1 lb=0: 4958 shell pairs la=1 lb=1: 1490 shell pairs la=2 lb=0: 1501 shell pairs la=2 lb=1: 864 shell pairs la=2 lb=2: 131 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.7 sec) Calculating RI/JK V-Matrix + Cholesky decomp... done ( 0.7 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1917.318748521672 Eh SHARK setup successfully completed in 2.4 seconds Maximum memory used throughout the entire GTOINT-calculation: 29.9 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.218e-04 Time for diagonalization ... 0.044 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.025 sec Total time needed ... 0.071 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-12 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 ... 473882 Total number of batches ... 7427 Average number of points per batch ... 63 Average number of grid points per atom ... 11558 Time for grid setup = 9.510 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm ****Turning on KDIIS(Cayley)**** 0 -1426.5129986150 0.000000000000 0.00634727 0.00009065 0.0118398 0.012122129 1 -1426.5158938293 -0.002895214307 0.01365611 0.00017510 0.0106537 0.010792030 2 -1426.5198396874 -0.003945858090 0.02448227 0.00029525 0.0085328 0.008817903 3 -1426.5247162590 -0.004876571664 0.03966519 0.00045159 0.0051222 0.005442411 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -1426.52765619 -0.0029399333 0.001468 0.001468 0.002142 0.000026 5 -1426.52768776 -0.0000315681 0.000199 0.000830 0.001525 0.000018 6 -1426.52768291 0.0000048474 0.000476 0.000701 0.000872 0.000010 7 -1426.52768916 -0.0000062514 0.000117 0.000392 0.000463 0.000007 8 -1426.52768816 0.0000010061 0.000232 0.000274 0.000376 0.000005 9 -1426.52768947 -0.0000013073 0.000040 0.000114 0.000228 0.000004 10 -1426.52768926 0.0000002084 0.000076 0.000082 0.000151 0.000002 11 -1426.52768953 -0.0000002765 0.000006 0.000024 0.000056 0.000001 12 -1426.52768952 0.0000000093 0.000014 0.000017 0.000040 0.000000 13 -1426.52768954 -0.0000000127 0.000002 0.000004 0.000013 0.000000 14 -1426.52768954 0.0000000009 0.000003 0.000002 0.000008 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Total Energy : -1426.52768954 Eh -38817.79189 eV Last Energy change ... -1.1878e-09 Tolerance : 1.0000e-09 Last MAX-Density change ... 2.8608e-06 Tolerance : 1.0000e-08 **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.en.tmp) **** **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 2 min 5 sec Maximum memory used throughout the entire SCF-calculation: 169.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.072671939 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1426.600361476104 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ 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 ... 41 Basis set dimensions ... 398 Integral neglect threshold ... 1.0e-12 Integral primitive cutoff ... 1.0e-14 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) SHARK-RIJK-Gradient ... InCore (phase-1: 1.4 sec)(LinEq:( 11.0 sec)(2Indx: 0.1 sec)(phase-2:PHASE 2 DONE 2.8 sec) Exchange-correlation gradient ... done Dispersion correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.034737138 0.014048728 0.007777641 2 C : 0.035146872 -0.011927366 0.005732037 3 N : 0.004702080 0.015765967 -0.002267157 4 C : 0.007579718 -0.004703886 0.011335498 5 C : -0.002233135 0.001102757 0.000479814 6 S : -0.013690459 -0.102580779 -0.049787158 7 O : -0.002863261 0.079093135 -0.024716177 8 O : 0.025193682 0.015389155 0.069348135 9 N : -0.006798799 -0.003363342 -0.010707727 10 C : 0.004906352 0.010639610 -0.003628083 11 C : -0.003349934 -0.005597080 0.007687732 12 C : -0.068972140 0.045566164 0.017181529 13 C : 0.009945197 -0.040429425 -0.003698541 14 C : -0.039146310 0.026839863 0.000667482 15 C : 0.126749860 -0.017279645 -0.042265448 16 O : -0.067873606 -0.017541179 0.019395655 17 O : 0.054593244 -0.027896134 0.003335060 18 O : -0.008859128 0.058664913 0.009480500 19 O : -0.014026393 -0.021128451 -0.015994532 20 C : -0.000820727 -0.001745629 -0.001357276 21 C : -0.001747630 -0.000148770 0.006194474 22 H : -0.004932907 -0.010451872 -0.001168849 23 H : -0.008064461 0.001741778 -0.007719345 24 H : 0.002717092 0.001671578 0.000195167 25 H : -0.000039274 -0.001836572 0.000623384 26 H : -0.006013597 -0.000822230 -0.008035141 27 H : 0.000067852 -0.001935241 0.008123883 28 H : 0.003805002 -0.006089960 -0.006114053 29 H : -0.004872922 0.005505548 -0.004475390 30 H : -0.001821036 0.004496295 0.007534647 31 H : 0.009748897 -0.000265834 -0.000938804 32 H : -0.006025242 -0.005815681 -0.001064024 33 H : 0.007047021 -0.003669393 0.003844320 34 H : -0.002621352 0.008629975 0.004547078 35 H : -0.000205710 -0.001772874 -0.008294224 36 H : 0.003810459 -0.002663117 0.007230060 37 H : 0.007090572 0.005887505 -0.004013740 38 H : -0.000815232 -0.003340580 -0.002537774 39 H : 0.002003698 0.006952387 0.003499535 40 H : 0.004354351 -0.005969939 0.003235702 41 H : -0.008931557 -0.003020380 0.001334108 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000035179 0.0000071350 0.0000278927 Norm of the cartesian gradient ... 0.2719443179 RMS gradient ... 0.0245203934 MAX gradient ... 0.1267498599 ------- TIMINGS ------- Total SCF gradient time ... 25.168 sec One electron gradient .... 0.249 sec ( 1.0%) RI-JK gradient .... 17.520 sec ( 69.6%) XC gradient .... 6.826 sec ( 27.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 239.5 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 .... 41 Number of internal coordinates .... 191 Current Energy .... -1426.600361476 Eh Current gradient norm .... 0.271944318 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 .... 0.853374318 Lowest eigenvalues of augmented Hessian: -0.121423430 0.000319169 0.000514429 0.001537424 0.001645534 Length of the computed step .... 0.610867505 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.121423 iter: 1 x= -0.233809 g= 2.519536 f(x)= 0.283159 iter: 2 x= -0.352769 g= 0.928501 f(x)= 0.110454 iter: 3 x= -0.429817 g= 0.440496 f(x)= 0.033939 iter: 4 x= -0.449977 g= 0.297503 f(x)= 0.005998 iter: 5 x= -0.450994 g= 0.270767 f(x)= 0.000275 iter: 6 x= -0.450996 g= 0.269507 f(x)= 0.000001 iter: 7 x= -0.450996 g= 0.269504 f(x)= 0.000000 iter: 8 x= -0.450996 g= 0.269504 f(x)= -0.000000 The output lambda is .... -0.450996 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0217072382 Transforming coordinates: Iter 0: RMS(Cart)= 0.0813090510 RMS(Int)= 0.0215638759 Iter 1: RMS(Cart)= 0.0024288793 RMS(Int)= 0.0010074653 Iter 2: RMS(Cart)= 0.0003939430 RMS(Int)= 0.0001061188 Iter 3: RMS(Cart)= 0.0001811719 RMS(Int)= 0.0000204287 Iter 4: RMS(Cart)= 0.0000895590 RMS(Int)= 0.0000073744 Iter 5: RMS(Cart)= 0.0000439102 RMS(Int)= 0.0000034798 Iter 6: RMS(Cart)= 0.0000215500 RMS(Int)= 0.0000016957 Iter 7: RMS(Cart)= 0.0000105703 RMS(Int)= 0.0000008320 Iter 8: RMS(Cart)= 0.0000051864 RMS(Int)= 0.0000004081 Iter 9: RMS(Cart)= 0.0000025444 RMS(Int)= 0.0000002002 Iter 10: RMS(Cart)= 0.0000012483 RMS(Int)= 0.0000000982 Iter 11: RMS(Cart)= 0.0000006124 RMS(Int)= 0.0000000482 Iter 12: RMS(Cart)= 0.0000003005 RMS(Int)= 0.0000000236 Iter 13: RMS(Cart)= 0.0000001474 RMS(Int)= 0.0000000116 Iter 14: RMS(Cart)= 0.0000000723 RMS(Int)= 0.0000000057 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0784795905 0.0000002000 NO RMS gradient 0.0151299167 0.0000080000 NO MAX gradient 0.0817668051 0.0000300000 NO RMS step 0.0217072382 0.0001000000 NO MAX step 0.1196779578 0.0002000000 NO ........................................................ Max(Bonds) 0.0633 Max(Angles) 5.71 Max(Dihed) 1.37 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) 1.3907 0.044626 -0.0313 1.3594 2. B(N 2,C 0) 1.4337 0.008884 -0.0061 1.4276 3. B(C 3,N 2) 1.4759 -0.001385 0.0007 1.4767 4. B(C 4,C 0) 1.5222 0.003550 -0.0021 1.5201 5. B(S 5,C 1) 1.7735 0.007820 -0.0054 1.7680 6. B(O 6,S 5) 1.5675 0.081767 -0.0633 1.5042 7. B(O 7,S 5) 1.5739 0.077890 -0.0600 1.5138 8. B(N 8,S 5) 1.7292 -0.000861 0.0009 1.7301 9. B(C 9,N 8) 1.4815 -0.002761 0.0018 1.4833 10. B(C 10,N 8) 1.4830 -0.003702 0.0026 1.4856 11. B(C 11,C 3) 3.3921 -0.003463 0.0012 3.3933 12. B(C 12,C 11) 1.2555 0.060418 -0.0313 1.2243 13. B(C 13,C 12) 1.4778 0.018007 -0.0128 1.4650 14. B(C 14,C 11) 1.4739 0.028482 -0.0195 1.4543 15. B(O 15,C 14) 1.2939 0.066127 -0.0462 1.2478 16. B(O 16,C 13) 1.2396 0.061396 -0.0344 1.2052 17. B(O 17,C 14) 1.3594 0.040671 -0.0276 1.3319 18. B(O 18,C 13) 1.4002 0.028034 -0.0191 1.3811 19. B(C 19,O 17) 1.4705 0.012026 -0.0095 1.4610 20. B(C 20,O 18) 1.4594 0.015019 -0.0116 1.4478 21. B(H 21,C 1) 1.1077 0.010398 -0.0079 1.0998 22. B(H 22,N 2) 1.0331 0.010737 -0.0077 1.0254 23. B(H 23,O 15) 2.9733 0.010765 -0.0121 2.9612 24. B(H 23,C 14) 2.8949 0.003040 0.0009 2.8959 25. B(H 23,C 11) 3.1072 -0.009218 0.0069 3.1140 26. B(H 23,C 3) 1.1039 0.008512 -0.0053 1.0985 27. B(H 24,C 3) 1.0975 0.008080 -0.0042 1.0933 28. B(H 24,C 11) 2.6863 0.004880 -0.0081 2.6782 29. B(H 24,C 12) 2.6713 -0.005908 0.0040 2.6753 30. B(H 24,O 15) 3.4277 -0.013774 0.0171 3.4448 31. B(H 24,C 13) 3.3607 0.009703 -0.0037 3.3569 32. B(H 25,C 3) 1.1184 0.007366 -0.0057 1.1127 33. B(H 26,C 4) 1.1162 0.007951 -0.0061 1.1101 34. B(H 27,C 4) 1.1134 0.008867 -0.0068 1.1065 35. B(H 28,C 4) 1.1141 0.008420 -0.0064 1.1077 36. B(H 29,C 9) 1.1154 0.008544 -0.0066 1.1088 37. B(H 30,C 9) 1.1109 0.009307 -0.0070 1.1038 38. B(H 31,C 9) 1.1153 0.008273 -0.0064 1.1089 39. B(H 32,C 10) 1.1130 0.008674 -0.0066 1.1064 40. B(H 33,C 10) 1.1125 0.009620 -0.0075 1.1050 41. B(H 34,C 10) 1.1145 0.008444 -0.0065 1.1081 42. B(H 35,C 19) 1.1136 0.008583 -0.0065 1.1071 43. B(H 36,C 19) 1.1108 0.009547 -0.0073 1.1036 44. B(H 37,O 7) 3.3974 0.006276 -0.0068 3.3906 45. B(H 37,C 19) 1.1072 0.010301 -0.0075 1.0997 46. B(H 38,C 20) 1.1155 0.007808 -0.0059 1.1096 47. B(H 39,C 20) 1.1148 0.008049 -0.0061 1.1087 48. B(H 40,C 20) 1.1117 0.009280 -0.0071 1.1046 49. A(C 1,C 0,C 4) 118.33 0.003274 -0.16 118.16 50. A(C 1,C 0,N 2) 122.42 -0.007784 0.54 122.97 51. A(N 2,C 0,C 4) 119.25 0.004512 -0.38 118.87 52. A(S 5,C 1,H 21) 117.38 0.011434 -1.00 116.37 53. A(C 0,C 1,H 21) 119.42 0.000654 0.02 119.44 54. A(C 0,C 1,S 5) 123.21 -0.012083 0.98 124.19 55. A(C 0,N 2,H 22) 108.30 0.004356 -0.37 107.93 56. A(C 0,N 2,C 3) 110.89 -0.005832 0.51 111.40 57. A(C 3,N 2,H 22) 109.53 0.000278 -0.02 109.52 58. A(H 23,C 3,H 25) 109.02 0.001594 -0.15 108.88 59. A(N 2,C 3,C 11) 125.08 0.000372 -0.09 124.99 60. A(N 2,C 3,H 23) 109.50 -0.000150 0.03 109.53 61. A(H 23,C 3,H 24) 108.23 0.004549 -0.41 107.82 62. A(N 2,C 3,H 24) 110.22 -0.002655 0.18 110.40 63. A(C 11,C 3,H 25) 122.61 0.005606 -0.53 122.08 64. A(C 11,C 3,H 24) 42.44 0.007038 -0.68 41.76 65. A(H 24,C 3,H 25) 109.04 0.002075 -0.18 108.85 66. A(N 2,C 3,H 25) 110.78 -0.005136 0.52 111.30 67. A(C 11,C 3,H 23) 65.80 -0.002482 0.27 66.06 68. A(H 27,C 4,H 28) 109.14 0.001736 -0.16 108.99 69. A(C 0,C 4,H 28) 109.65 -0.001355 0.14 109.79 70. A(H 26,C 4,H 28) 108.93 0.002728 -0.27 108.66 71. A(H 26,C 4,H 27) 108.86 0.002614 -0.24 108.62 72. A(C 0,C 4,H 26) 109.88 -0.001757 0.16 110.04 73. A(C 0,C 4,H 27) 110.35 -0.003834 0.36 110.71 74. A(C 1,S 5,O 7) 109.09 0.002280 -0.24 108.85 75. A(O 7,S 5,N 8) 110.36 -0.002967 0.23 110.59 76. A(C 1,S 5,O 6) 111.61 -0.006653 0.54 112.15 77. A(O 6,S 5,N 8) 108.90 0.001684 -0.18 108.72 78. A(C 1,S 5,N 8) 104.85 0.019736 -1.84 103.02 79. A(O 6,S 5,O 7) 111.81 -0.012142 1.39 113.20 80. A(C 9,N 8,C 10) 111.57 -0.005981 0.56 112.13 81. A(S 5,N 8,C 10) 109.04 -0.000434 0.15 109.19 82. A(S 5,N 8,C 9) 109.41 -0.001003 0.18 109.60 83. A(H 30,C 9,H 31) 108.96 0.002098 -0.22 108.74 84. A(H 29,C 9,H 31) 109.12 0.001415 -0.11 109.01 85. A(N 8,C 9,H 31) 109.97 -0.001705 0.15 110.12 86. A(H 29,C 9,H 30) 109.38 0.000595 -0.06 109.33 87. A(N 8,C 9,H 30) 109.14 0.001485 -0.14 109.00 88. A(N 8,C 9,H 29) 110.25 -0.003814 0.37 110.62 89. A(H 33,C 10,H 34) 108.91 0.002351 -0.23 108.68 90. A(H 32,C 10,H 34) 109.22 0.000946 -0.09 109.14 91. A(H 32,C 10,H 33) 109.13 0.001451 -0.13 109.00 92. A(N 8,C 10,H 33) 110.05 -0.002814 0.27 110.32 93. A(N 8,C 10,H 32) 110.03 -0.001786 0.16 110.19 94. A(N 8,C 10,H 34) 109.47 -0.000075 0.01 109.48 95. A(C 3,C 11,C 14) 86.67 0.004912 -0.25 86.42 96. A(C 12,C 11,C 14) 170.36 -0.010629 1.17 171.53 97. A(C 3,C 11,C 12) 91.19 -0.007296 0.56 91.75 98. L(C 11,C 12,C 13,C 3, 1) 181.67 -0.000478 -0.07 181.60 99. L(C 11,C 12,C 13,C 3, 2) 181.07 -0.002943 0.23 181.30 100. A(O 16,C 13,O 18) 120.98 -0.008107 0.81 121.79 101. A(C 12,C 13,O 18) 117.80 0.015167 -1.47 116.33 102. A(C 12,C 13,O 16) 121.21 -0.007039 0.66 121.87 103. A(O 15,C 14,O 17) 117.80 -0.000613 0.27 118.07 104. A(C 11,C 14,O 17) 144.40 0.058953 -5.71 138.69 105. A(C 11,C 14,O 15) 96.69 -0.058042 5.43 102.12 106. A(C 14,O 17,C 19) 113.77 -0.020082 1.76 115.53 107. A(C 13,O 18,C 20) 110.82 -0.009950 0.96 111.78 108. A(H 36,C 19,H 37) 109.73 -0.000744 0.06 109.79 109. A(H 35,C 19,H 37) 109.89 -0.001197 0.10 110.00 110. A(O 17,C 19,H 37) 110.01 -0.001982 0.18 110.19 111. A(H 35,C 19,H 36) 109.92 -0.001169 0.08 110.01 112. A(O 17,C 19,H 36) 107.77 0.005626 -0.48 107.29 113. A(O 17,C 19,H 35) 109.49 -0.000427 0.05 109.54 114. A(O 18,C 20,H 40) 108.06 0.004249 -0.35 107.70 115. A(H 38,C 20,H 39) 109.59 0.000059 -0.01 109.58 116. A(O 18,C 20,H 39) 109.60 -0.001103 0.12 109.72 117. A(O 18,C 20,H 38) 110.10 -0.002694 0.25 110.35 118. A(H 39,C 20,H 40) 109.90 -0.000836 0.05 109.95 119. A(H 38,C 20,H 40) 109.58 0.000358 -0.06 109.52 120. D(S 5,C 1,C 0,C 4) -179.60 -0.001926 0.24 -179.35 121. D(H 21,C 1,C 0,N 2) 179.90 0.000008 -0.01 179.90 122. D(H 21,C 1,C 0,C 4) 0.09 -0.000734 0.10 0.19 123. D(S 5,C 1,C 0,N 2) 0.22 -0.001183 0.14 0.36 124. D(C 3,N 2,C 0,C 4) 59.81 0.000972 -0.09 59.72 125. D(C 3,N 2,C 0,C 1) -120.00 0.000225 0.01 -119.99 126. D(H 22,N 2,C 0,C 4) -60.40 0.001395 -0.15 -60.55 127. D(H 22,N 2,C 0,C 1) 119.79 0.000649 -0.04 119.75 128. D(H 25,C 3,N 2,H 22) 30.50 -0.002789 0.36 30.85 129. D(H 25,C 3,N 2,C 0) -88.98 -0.004727 0.52 -88.47 130. D(H 24,C 3,N 2,H 22) 151.26 -0.005303 0.58 151.84 131. D(C 11,C 3,N 2,H 22) -163.36 0.001665 -0.13 -163.49 132. D(H 24,C 3,N 2,C 0) 31.78 -0.007241 0.74 32.52 133. D(C 11,C 3,N 2,C 0) 77.16 -0.000273 0.03 77.19 134. D(H 23,C 3,N 2,C 0) 150.73 -0.003366 0.36 151.09 135. D(H 23,C 3,N 2,H 22) -89.79 -0.001428 0.20 -89.58 136. D(H 28,C 4,C 0,N 2) 30.06 -0.000277 0.06 30.12 137. D(H 27,C 4,C 0,N 2) 150.31 -0.001405 0.18 150.49 138. D(H 27,C 4,C 0,C 1) -29.87 -0.000710 0.08 -29.79 139. D(H 26,C 4,C 0,N 2) -89.64 -0.001707 0.21 -89.42 140. D(H 28,C 4,C 0,C 1) -150.12 0.000417 -0.04 -150.16 141. D(H 26,C 4,C 0,C 1) 90.18 -0.001013 0.11 90.29 142. D(N 8,S 5,C 1,H 21) 30.26 -0.001270 0.11 30.37 143. D(O 7,S 5,C 1,H 21) -87.95 -0.009481 1.02 -86.93 144. D(O 7,S 5,C 1,C 0) 91.74 -0.008342 0.88 92.61 145. D(O 6,S 5,C 1,H 21) 148.00 0.008940 -0.91 147.09 146. D(N 8,S 5,C 1,C 0) -150.05 -0.000131 -0.04 -150.09 147. D(O 6,S 5,C 1,C 0) -32.31 0.010078 -1.06 -33.36 148. D(C 9,N 8,S 5,O 7) 32.40 0.004699 -0.47 31.93 149. D(C 9,N 8,S 5,O 6) 155.49 -0.011280 1.28 156.76 150. D(C 9,N 8,S 5,C 1) -84.94 -0.007476 0.76 -84.18 151. D(C 10,N 8,S 5,O 7) -89.87 0.012986 -1.37 -91.24 152. D(C 10,N 8,S 5,O 6) 33.21 -0.002992 0.38 33.60 153. D(C 10,N 8,S 5,C 1) 152.79 0.000811 -0.13 152.65 154. D(H 31,C 9,N 8,C 10) -149.10 -0.002566 0.31 -148.79 155. D(H 31,C 9,N 8,S 5) 90.15 0.002509 -0.35 89.81 156. D(H 30,C 9,N 8,C 10) -29.62 -0.000118 0.04 -29.58 157. D(H 30,C 9,N 8,S 5) -150.37 0.004957 -0.61 -150.98 158. D(H 29,C 9,N 8,C 10) 90.54 -0.000801 0.12 90.66 159. D(H 29,C 9,N 8,S 5) -30.21 0.004275 -0.53 -30.74 160. D(H 34,C 10,N 8,C 9) 114.29 0.003274 -0.41 113.88 161. D(H 34,C 10,N 8,S 5) -124.74 -0.002098 0.26 -124.48 162. D(H 33,C 10,N 8,C 9) -126.04 0.004387 -0.52 -126.56 163. D(H 33,C 10,N 8,S 5) -5.08 -0.000984 0.15 -4.93 164. D(H 32,C 10,N 8,C 9) -5.75 0.003262 -0.41 -6.16 165. D(H 32,C 10,N 8,S 5) 115.22 -0.002110 0.26 115.48 166. D(C 14,C 11,C 3,H 25) -91.11 -0.008670 0.96 -90.14 167. D(C 14,C 11,C 3,H 24) -173.87 -0.011030 1.20 -172.67 168. D(C 14,C 11,C 3,H 23) 6.75 -0.010188 1.14 7.88 169. D(C 14,C 11,C 3,N 2) 104.31 -0.012122 1.37 105.68 170. D(C 12,C 11,C 3,H 25) 98.30 0.001659 -0.17 98.13 171. D(C 12,C 11,C 3,H 24) 15.53 -0.000701 0.07 15.60 172. D(C 12,C 11,C 3,H 23) -163.85 0.000141 0.00 -163.84 173. D(C 12,C 11,C 3,N 2) -66.29 -0.001794 0.24 -66.04 174. D(O 18,C 13,C 11,C 3) -65.04 -0.006189 0.52 -64.52 175. D(O 18,C 13,C 11,C 14) -146.91 0.001304 0.08 -146.83 176. D(O 16,C 13,C 11,C 3) 114.98 -0.005030 0.37 115.34 177. D(O 16,C 13,C 11,C 14) 33.11 0.002463 -0.08 33.03 178. D(O 17,C 14,C 11,C 3) -116.45 -0.002200 0.22 -116.23 179. D(O 17,C 14,C 11,C 12) -39.07 -0.002566 0.52 -38.55 180. D(O 15,C 14,C 11,C 3) 77.48 0.005197 -1.02 76.46 181. D(O 15,C 14,C 11,C 12) 154.86 0.004831 -0.72 154.14 182. D(C 19,O 17,C 14,C 11) 16.00 0.006180 -0.84 15.16 183. D(C 19,O 17,C 14,O 15) -179.68 -0.004013 0.56 -179.12 184. D(C 20,O 18,C 13,O 16) 90.75 -0.002097 0.25 91.00 185. D(C 20,O 18,C 13,C 12) -90.24 -0.000724 0.12 -90.12 186. D(H 37,C 19,O 17,C 14) 38.53 -0.002368 0.23 38.76 187. D(H 36,C 19,O 17,C 14) 158.13 -0.001027 0.11 158.24 188. D(H 35,C 19,O 17,C 14) -82.34 0.000633 -0.04 -82.38 189. D(H 40,C 20,O 18,C 13) 164.62 -0.000926 0.12 164.74 190. D(H 39,C 20,O 18,C 13) -75.65 -0.000041 0.04 -75.61 191. D(H 38,C 20,O 18,C 13) 44.97 -0.002367 0.26 45.23 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.260015 0.029090 -0.058550 C 0.947675 -0.594788 -0.073714 N -0.401013 1.447655 0.018511 C -1.157531 1.849418 1.221384 C -1.512221 -0.830475 -0.120283 S 2.501242 0.245255 0.007814 O 2.458403 1.582886 -0.678784 O 2.933913 0.332171 1.455892 N 3.555779 -0.800759 -0.879353 C 4.058684 -1.873358 0.013331 C 4.659504 0.002194 -1.466026 C 0.100854 1.941522 4.371724 C 0.239876 0.724875 4.392289 C 0.392509 -0.730789 4.465495 C 0.113663 3.389637 4.225549 O -1.090068 3.683139 4.374459 O 1.475024 -1.253648 4.550788 O 1.000098 4.383164 4.193093 O -0.771078 -1.472443 4.407323 C 2.390464 3.980450 3.995338 C -1.325258 -1.706682 5.724164 H 0.988312 -1.692286 -0.132725 H -0.899991 1.761287 -0.820601 H -0.833063 2.848663 1.543434 H -0.964217 1.153734 2.042270 H -2.251816 1.873755 1.021059 H -1.843167 -1.094671 0.905824 H -1.318267 -1.764797 -0.680528 H -2.326262 -0.271689 -0.622315 H 4.135329 -1.508357 1.057482 H 5.055685 -2.193543 -0.335881 H 3.374204 -2.745341 -0.015013 H 5.628078 -0.300546 -1.025267 H 4.496609 1.077782 -1.272214 H 4.692487 -0.159993 -2.561663 H 2.827078 3.669134 4.963872 H 2.932808 4.856959 3.601076 H 2.446843 3.152366 3.273944 H -1.314247 -0.770474 6.319586 H -0.733586 -2.485768 6.245814 H -2.367399 -2.049021 5.593969 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.000 -0.491357 0.054972 -0.110644 1 C 6.0000 0 12.000 1.790846 -1.123986 -0.139299 2 N 7.0000 0 14.003 -0.757805 2.735672 0.034981 3 C 6.0000 0 12.000 -2.187417 3.494893 2.308081 4 C 6.0000 0 12.000 -2.857684 -1.569370 -0.227301 5 S 16.0000 0 31.972 4.726663 0.463465 0.014767 6 O 8.0000 0 15.995 4.645709 2.991220 -1.282716 7 O 8.0000 0 15.995 5.544292 0.627712 2.751236 8 N 7.0000 0 14.003 6.719449 -1.513216 -1.661736 9 C 6.0000 0 12.000 7.669800 -3.540134 0.025193 10 C 6.0000 0 12.000 8.805186 0.004145 -2.770387 11 C 6.0000 0 12.000 0.190586 3.668944 8.261362 12 C 6.0000 0 12.000 0.453299 1.369815 8.300223 13 C 6.0000 0 12.000 0.741735 -1.380992 8.438563 14 C 6.0000 0 12.000 0.214791 6.405485 7.985131 15 O 8.0000 0 15.995 -2.059929 6.960124 8.266529 16 O 8.0000 0 15.995 2.787391 -2.369052 8.599744 17 O 8.0000 0 15.995 1.889911 8.282979 7.923797 18 O 8.0000 0 15.995 -1.457127 -2.782514 8.328634 19 C 6.0000 0 12.000 4.517322 7.521961 7.550094 20 C 6.0000 0 12.000 -2.504375 -3.225162 10.817102 21 H 1.0000 0 1.008 1.867639 -3.197957 -0.250814 22 H 1.0000 0 1.008 -1.700736 3.328350 -1.550711 23 H 1.0000 0 1.008 -1.574262 5.383192 2.916667 24 H 1.0000 0 1.008 -1.822105 2.180240 3.859331 25 H 1.0000 0 1.008 -4.255316 3.540884 1.929522 26 H 1.0000 0 1.008 -3.483080 -2.068628 1.711759 27 H 1.0000 0 1.008 -2.491163 -3.334984 -1.286011 28 H 1.0000 0 1.008 -4.395998 -0.513417 -1.176006 29 H 1.0000 0 1.008 7.814640 -2.850381 1.998351 30 H 1.0000 0 1.008 9.553860 -4.145195 -0.634722 31 H 1.0000 0 1.008 6.376321 -5.187943 -0.028371 32 H 1.0000 0 1.008 10.635526 -0.567949 -1.937473 33 H 1.0000 0 1.008 8.497359 2.036713 -2.404136 34 H 1.0000 0 1.008 8.867516 -0.302343 -4.840842 35 H 1.0000 0 1.008 5.342403 6.933658 9.380359 36 H 1.0000 0 1.008 5.542204 9.178322 6.805048 37 H 1.0000 0 1.008 4.623863 5.957108 6.186857 38 H 1.0000 0 1.008 -2.483566 -1.455984 11.942287 39 H 1.0000 0 1.008 -1.386277 -4.697422 11.802877 40 H 1.0000 0 1.008 -4.473736 -3.872088 10.571069 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.359400103961 0.00000000 0.00000000 N 1 2 0 1.427636324714 122.98119318 0.00000000 C 3 1 2 1.476697532963 111.40177384 240.00556420 C 1 2 3 1.520093445668 118.15568363 180.29141376 S 2 1 3 1.768018864347 124.19914571 0.35728353 O 6 2 1 1.504163596712 112.11417590 326.63147475 O 6 2 1 1.513831342201 108.81619415 92.60691400 N 6 2 1 1.730103837866 102.98413322 209.93783969 C 9 6 2 1.483329478425 109.58697950 275.82830763 C 9 6 2 1.485639927290 109.18123848 152.66695167 C 4 3 1 3.393620891527 125.00108450 77.20868732 C 12 4 3 1.224736544324 91.76025379 293.95006186 C 13 12 4 1.465473984739 178.02557602 217.45776713 C 12 4 3 1.455530188568 86.39011567 105.64640967 O 15 12 4 1.247911861480 102.32897907 76.53193028 O 14 13 12 1.205194781849 121.87176519 257.34328617 O 15 12 4 1.331884896530 138.63019965 243.75675721 O 14 13 12 1.381075407672 116.33132813 78.46091765 C 18 15 12 1.460959491787 115.53525133 15.09732348 C 19 14 13 1.447774636973 111.78188591 269.88405084 H 2 1 3 1.099834425754 119.43163950 179.89683642 H 3 1 2 1.025403263457 107.92708230 119.74603133 H 4 3 1 1.098856744061 109.56433539 151.09954674 H 4 3 1 1.093252678325 110.35985208 32.49860320 H 4 3 1 1.112735786564 111.29155612 271.54314629 H 5 1 2 1.110053644022 110.03765354 90.29502994 H 5 1 2 1.106549471397 110.70945523 330.21275299 H 5 1 2 1.107673496689 109.78804496 209.84100313 H 10 9 6 1.108760813812 110.61798648 329.25408449 H 10 9 6 1.103847503299 109.00055281 209.01864183 H 10 9 6 1.108905293635 110.11784949 89.80512258 H 11 9 6 1.106370687291 110.19320194 115.48061987 H 11 9 6 1.104983508654 110.32306632 355.07617604 H 11 9 6 1.108067697294 109.47960788 235.51851010 H 20 18 15 1.107072483349 109.53747001 277.62012450 H 20 18 15 1.103560567492 107.28502878 158.24169989 H 20 18 15 1.099687407226 110.19131011 38.75688811 H 21 19 14 1.109565435402 110.35170675 45.23271014 H 21 19 14 1.108679036246 109.71715416 284.39193429 H 21 19 14 1.104628656360 107.70192951 164.73476236 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.568893902911 0.00000000 0.00000000 N 1 2 0 2.697841672547 122.98119318 0.00000000 C 3 1 2 2.790553919937 111.40177384 240.00556420 C 1 2 3 2.872560310281 118.15568363 180.29141376 S 2 1 3 3.341071453223 124.19914571 0.35728353 O 6 2 1 2.842457258400 112.11417590 326.63147475 O 6 2 1 2.860726649706 108.81619415 92.60691400 N 6 2 1 3.269422436813 102.98413322 209.93783969 C 9 6 2 2.803086480596 109.58697950 275.82830763 C 9 6 2 2.807452596197 109.18123848 152.66695167 C 4 3 1 6.413014087340 125.00108450 77.20868732 C 12 4 3 2.314416654977 91.76025379 293.95006186 C 13 12 4 2.769344487542 178.02557602 217.45776713 C 12 4 3 2.750553436049 86.39011567 105.64640967 O 15 12 4 2.358211657470 102.32897907 76.53193028 O 14 13 12 2.277488075726 121.87176519 257.34328617 O 15 12 4 2.516897696348 138.63019965 243.75675721 O 14 13 12 2.609854290793 116.33132813 78.46091765 C 18 15 12 2.760813332230 115.53525133 15.09732348 C 19 14 13 2.735897567517 111.78188591 269.88405084 H 2 1 3 2.078385857334 119.43163950 179.89683642 H 3 1 2 1.937731344762 107.92708230 119.74603133 H 4 3 1 2.076538306687 109.56433539 151.09954674 H 4 3 1 2.065948157210 110.35985208 32.49860320 H 4 3 1 2.102765896019 111.29155612 271.54314629 H 5 1 2 2.097697381163 110.03765354 90.29502994 H 5 1 2 2.091075454576 110.70945523 330.21275299 H 5 1 2 2.093199554545 109.78804496 209.84100313 H 10 9 6 2.095254286129 110.61798648 329.25408449 H 10 9 6 2.085969474847 109.00055281 209.01864183 H 10 9 6 2.095527313426 110.11784949 89.80512258 H 11 9 6 2.090737601579 110.19320194 115.48061987 H 11 9 6 2.088116213855 110.32306632 355.07617604 H 11 9 6 2.093944485731 109.47960788 235.51851010 H 20 18 15 2.092063803930 109.53747001 277.62012450 H 20 18 15 2.085427244755 107.28502878 158.24169989 H 20 18 15 2.078108032579 110.19131011 38.75688811 H 21 19 14 2.096774800576 110.35170675 45.23271014 H 21 19 14 2.095099748925 109.71715416 284.39193429 H 21 19 14 2.087445640202 107.70192951 164.73476236 ************************************************************ * Program running with 16 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 /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 188 Organizing shell pair data ... done ( 0.2 sec) Shell pair information Total number of shell pairs ... 17766 Shell pairs after pre-screening ... 13248 Total number of primitive shell pairs ... 64604 Primitive shell pairs kept ... 30751 la=0 lb=0: 4274 shell pairs la=1 lb=0: 4974 shell pairs la=1 lb=1: 1494 shell pairs la=2 lb=0: 1504 shell pairs la=2 lb=1: 870 shell pairs la=2 lb=2: 132 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp... done ( 0.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1932.809964371901 Eh SHARK setup successfully completed in 2.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 29.9 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.815e-04 Time for diagonalization ... 0.047 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 ... 0.094 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-12 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 ... 473605 Total number of batches ... 7420 Average number of points per batch ... 63 Average number of grid points per atom ... 11551 Time for grid setup = 9.480 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm ****Turning on KDIIS(Cayley)**** 0 -1426.5583030821 0.000000000000 0.00446604 0.00008852 0.0113526 0.012836748 1 -1426.5615454607 -0.003242378586 0.01102071 0.00016624 0.0102152 0.011471100 2 -1426.5661171966 -0.004571735931 0.01659800 0.00027707 0.0081814 0.009376856 3 -1426.5718058534 -0.005688656814 0.02567389 0.00042450 0.0049125 0.005775835 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -1426.57519045 -0.0033846005 0.000996 0.000996 0.001873 0.000025 5 -1426.57521327 -0.0000228176 0.000158 0.000586 0.001172 0.000013 6 -1426.57521171 0.0000015622 0.000337 0.000416 0.000636 0.000007 7 -1426.57521424 -0.0000025281 0.000030 0.000087 0.000276 0.000004 8 -1426.57521413 0.0000001066 0.000049 0.000072 0.000170 0.000003 9 -1426.57521435 -0.0000002195 0.000024 0.000073 0.000099 0.000001 10 -1426.57521432 0.0000000344 0.000047 0.000053 0.000066 0.000001 11 -1426.57521436 -0.0000000441 0.000005 0.000020 0.000035 0.000001 12 -1426.57521436 0.0000000038 0.000010 0.000015 0.000027 0.000000 13 -1426.57521436 -0.0000000052 0.000001 0.000003 0.000011 0.000000 14 -1426.57521436 0.0000000003 0.000002 0.000002 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Total Energy : -1426.57521436 Eh -38819.08511 eV Last Energy change ... -3.5470e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 1.8428e-06 Tolerance : 1.0000e-08 **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.en.tmp) **** **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 2 min 7 sec Maximum memory used throughout the entire SCF-calculation: 172.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.073437714 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1426.648652075054 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ 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 ... 41 Basis set dimensions ... 398 Integral neglect threshold ... 1.0e-12 Integral primitive cutoff ... 1.0e-14 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) SHARK-RIJK-Gradient ... InCore (phase-1: 1.3 sec)(LinEq:( 11.2 sec)(2Indx: 0.1 sec)(phase-2:PHASE 2 DONE 2.4 sec) Exchange-correlation gradient ... done Dispersion correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.011926192 0.006969578 0.006544025 2 C : 0.013935178 -0.002154842 0.005374295 3 N : 0.001648061 0.011224519 -0.006520512 4 C : 0.005238298 -0.003480293 0.012544445 5 C : -0.001566312 -0.000020367 0.000012244 6 S : -0.008188881 -0.060413322 -0.030612216 7 O : 0.000766824 0.040697213 -0.005938131 8 O : 0.013496230 0.011211689 0.031783085 9 N : -0.008375059 -0.004325172 -0.011570657 10 C : 0.005867399 0.005777815 0.000431030 11 C : 0.000181532 -0.000951463 0.005512004 12 C : -0.060235263 0.010011744 0.014992007 13 C : 0.007855840 -0.003551530 -0.004050575 14 C : -0.006492804 0.008081874 0.003107188 15 C : 0.093518519 -0.011158102 -0.034917612 16 O : -0.024290489 -0.017366139 0.013279044 17 O : 0.008709596 -0.004854378 0.000501121 18 O : -0.022428410 0.036018622 0.010408481 19 O : -0.003636347 -0.012919314 -0.010468066 20 C : 0.001761347 -0.002965024 -0.002308215 21 C : -0.001118345 0.000283552 0.005633603 22 H : -0.004435211 -0.005408479 -0.000894222 23 H : -0.004896430 -0.001244467 -0.003118112 24 H : 0.001642505 -0.001431009 -0.000326989 25 H : -0.000662782 0.000745160 -0.001023842 26 H : -0.002951115 -0.000729476 -0.006349701 27 H : 0.000946669 -0.001350984 0.004519034 28 H : 0.002673958 -0.002703564 -0.003798013 29 H : -0.002055712 0.003310277 -0.002471830 30 H : -0.001778420 0.002908311 0.004058839 31 H : 0.005354137 0.000621865 0.000105227 32 H : -0.003555958 -0.002778141 -0.000754581 33 H : 0.003380407 -0.002425923 0.001826940 34 H : -0.001522289 0.004562959 0.003332339 35 H : -0.000577710 -0.001016762 -0.004319765 36 H : 0.001587220 -0.001366360 0.003870923 37 H : 0.003949178 0.002722863 -0.002178057 38 H : -0.001214477 0.000457750 0.000496109 39 H : 0.001667169 0.003640592 0.001576689 40 H : 0.002385119 -0.003168479 0.001251894 41 H : -0.004656981 -0.001462794 0.000460528 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000290282 -0.0000260628 -0.0000207225 Norm of the cartesian gradient ... 0.1642000160 RMS gradient ... 0.0148054168 MAX gradient ... 0.0935185191 ------- TIMINGS ------- Total SCF gradient time ... 24.667 sec One electron gradient .... 0.244 sec ( 1.0%) RI-JK gradient .... 16.616 sec ( 67.4%) XC gradient .... 6.964 sec ( 28.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 239.5 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 .... 41 Number of internal coordinates .... 191 Current Energy .... -1426.648652075 Eh Current gradient norm .... 0.164200016 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 .... 0.881979423 Lowest eigenvalues of augmented Hessian: -0.056532552 0.000354797 0.000516383 0.001560549 0.001685296 Length of the computed step .... 0.534352506 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.056533 iter: 1 x= -0.107187 g= 3.860145 f(x)= 0.195533 iter: 2 x= -0.163023 g= 1.413269 f(x)= 0.078912 iter: 3 x= -0.194689 g= 0.717430 f(x)= 0.022718 iter: 4 x= -0.200748 g= 0.528848 f(x)= 0.003204 iter: 5 x= -0.200919 g= 0.501039 f(x)= 0.000085 iter: 6 x= -0.200919 g= 0.500287 f(x)= 0.000000 iter: 7 x= -0.200919 g= 0.500287 f(x)= 0.000000 iter: 8 x= -0.200919 g= 0.500287 f(x)= -0.000000 The output lambda is .... -0.200919 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0217072382 Transforming coordinates: Iter 0: RMS(Cart)= 0.0927512837 RMS(Int)= 0.0215802807 Iter 1: RMS(Cart)= 0.0036456418 RMS(Int)= 0.0017169473 Iter 2: RMS(Cart)= 0.0006226168 RMS(Int)= 0.0003296567 Iter 3: RMS(Cart)= 0.0002474315 RMS(Int)= 0.0000881221 Iter 4: RMS(Cart)= 0.0001241222 RMS(Int)= 0.0000260736 Iter 5: RMS(Cart)= 0.0000592550 RMS(Int)= 0.0000085161 Iter 6: RMS(Cart)= 0.0000296015 RMS(Int)= 0.0000030738 Iter 7: RMS(Cart)= 0.0000143809 RMS(Int)= 0.0000012972 Iter 8: RMS(Cart)= 0.0000071241 RMS(Int)= 0.0000005869 Iter 9: RMS(Cart)= 0.0000034882 RMS(Int)= 0.0000002825 Iter 10: RMS(Cart)= 0.0000017207 RMS(Int)= 0.0000001369 Iter 11: RMS(Cart)= 0.0000008450 RMS(Int)= 0.0000000673 Iter 12: RMS(Cart)= 0.0000004161 RMS(Int)= 0.0000000330 Iter 13: RMS(Cart)= 0.0000002046 RMS(Int)= 0.0000000162 Iter 14: RMS(Cart)= 0.0000001007 RMS(Int)= 0.0000000080 Iter 15: RMS(Cart)= 0.0000000495 RMS(Int)= 0.0000000039 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0482905989 0.0000002000 NO RMS gradient 0.0084067080 0.0000080000 NO MAX gradient 0.0536173778 0.0000300000 NO RMS step 0.0217072382 0.0001000000 NO MAX step 0.1379850939 0.0002000000 NO ........................................................ Max(Bonds) 0.0420 Max(Angles) 7.91 Max(Dihed) 2.25 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) 1.3594 0.016193 -0.0187 1.3407 2. B(N 2,C 0) 1.4276 0.002410 -0.0038 1.4238 3. B(C 3,N 2) 1.4767 -0.000042 -0.0003 1.4764 4. B(C 4,C 0) 1.5201 0.000504 -0.0009 1.5192 5. B(S 5,C 1) 1.7680 0.002969 -0.0033 1.7647 6. B(O 6,S 5) 1.5042 0.038880 -0.0420 1.4621 7. B(O 7,S 5) 1.5138 0.037962 -0.0413 1.4725 8. B(N 8,S 5) 1.7301 -0.001354 0.0015 1.7316 9. B(C 9,N 8) 1.4833 -0.000415 0.0006 1.4839 10. B(C 10,N 8) 1.4856 -0.001331 0.0017 1.4874 11. B(C 11,C 3) 3.3936 -0.000701 -0.0001 3.3935 12. B(C 12,C 11) 1.2247 0.014120 -0.0134 1.2113 13. B(C 13,C 12) 1.4655 0.009197 -0.0117 1.4538 14. B(C 14,C 11) 1.4555 0.011736 -0.0115 1.4440 15. B(O 15,C 14) 1.2479 0.022862 -0.0228 1.2251 16. B(O 16,C 13) 1.2052 0.009965 -0.0063 1.1989 17. B(O 17,C 14) 1.3319 0.011868 -0.0126 1.3193 18. B(O 18,C 13) 1.3811 0.011898 -0.0145 1.3665 19. B(C 19,O 17) 1.4610 0.008704 -0.0109 1.4501 20. B(C 20,O 18) 1.4478 0.008890 -0.0111 1.4367 21. B(H 21,C 1) 1.0998 0.005281 -0.0069 1.0929 22. B(H 22,N 2) 1.0254 0.004554 -0.0059 1.0195 23. B(H 23,O 15) 2.9626 0.009076 -0.0177 2.9449 24. B(H 23,C 14) 2.8953 -0.001137 0.0061 2.9014 25. B(H 23,C 11) 3.1136 -0.004707 0.0064 3.1200 26. B(H 23,C 3) 1.0989 0.002687 -0.0028 1.0961 27. B(H 24,C 3) 1.0933 0.001289 -0.0014 1.0919 28. B(H 24,C 11) 2.6798 0.007706 -0.0128 2.6670 29. B(H 24,C 12) 2.6751 -0.002787 0.0032 2.6783 30. B(H 24,O 15) 3.4428 -0.014977 0.0263 3.4691 31. B(H 24,C 13) 3.3562 0.001425 0.0013 3.3575 32. B(H 25,C 3) 1.1127 0.004029 -0.0053 1.1074 33. B(H 26,C 4) 1.1101 0.004217 -0.0055 1.1045 34. B(H 27,C 4) 1.1065 0.004674 -0.0061 1.1004 35. B(H 28,C 4) 1.1077 0.004301 -0.0056 1.1020 36. B(H 29,C 9) 1.1088 0.004657 -0.0060 1.1027 37. B(H 30,C 9) 1.1038 0.004622 -0.0060 1.0978 38. B(H 31,C 9) 1.1089 0.004399 -0.0058 1.1031 39. B(H 32,C 10) 1.1064 0.004351 -0.0057 1.1007 40. B(H 33,C 10) 1.1050 0.005251 -0.0068 1.0982 41. B(H 34,C 10) 1.1081 0.004403 -0.0058 1.1023 42. B(H 35,C 19) 1.1071 0.004397 -0.0058 1.1013 43. B(H 36,C 19) 1.1036 0.004882 -0.0064 1.0972 44. B(H 37,O 7) 3.3906 0.005887 -0.0136 3.3770 45. B(H 37,C 19) 1.0997 0.005069 -0.0060 1.0937 46. B(H 38,C 20) 1.1096 0.003934 -0.0052 1.1044 47. B(H 39,C 20) 1.1087 0.004089 -0.0054 1.1033 48. B(H 40,C 20) 1.1046 0.004792 -0.0063 1.0984 49. A(C 1,C 0,C 4) 118.16 -0.000046 0.15 118.30 50. A(C 1,C 0,N 2) 122.98 -0.003890 0.26 123.24 51. A(N 2,C 0,C 4) 118.86 0.003939 -0.40 118.46 52. A(S 5,C 1,H 21) 116.37 0.008944 -1.17 115.20 53. A(C 0,C 1,H 21) 119.43 -0.000720 0.21 119.64 54. A(C 0,C 1,S 5) 124.20 -0.008217 0.96 125.16 55. A(C 0,N 2,H 22) 107.93 0.002991 -0.39 107.54 56. A(C 0,N 2,C 3) 111.40 -0.004313 0.59 111.99 57. A(C 3,N 2,H 22) 109.52 0.000580 -0.03 109.49 58. A(H 23,C 3,H 25) 108.86 0.001418 -0.23 108.63 59. A(N 2,C 3,C 11) 125.00 0.000025 -0.12 124.88 60. A(N 2,C 3,H 23) 109.56 -0.000722 0.19 109.76 61. A(H 23,C 3,H 24) 107.84 0.003359 -0.48 107.36 62. A(N 2,C 3,H 24) 110.36 -0.001634 -0.00 110.36 63. A(C 11,C 3,H 25) 122.09 0.004675 -0.76 121.33 64. A(C 11,C 3,H 24) 41.81 0.005201 -0.80 41.01 65. A(H 24,C 3,H 25) 108.84 0.001797 -0.23 108.61 66. A(N 2,C 3,H 25) 111.29 -0.003934 0.72 112.02 67. A(C 11,C 3,H 23) 66.03 -0.001839 0.32 66.35 68. A(H 27,C 4,H 28) 108.98 0.001488 -0.19 108.80 69. A(C 0,C 4,H 28) 109.79 -0.001399 0.21 110.00 70. A(H 26,C 4,H 28) 108.66 0.002447 -0.40 108.26 71. A(H 26,C 4,H 27) 108.62 0.002045 -0.29 108.33 72. A(C 0,C 4,H 26) 110.04 -0.001375 0.19 110.23 73. A(C 0,C 4,H 27) 110.71 -0.003043 0.46 111.17 74. A(C 1,S 5,O 7) 108.82 0.002178 -0.36 108.46 75. A(O 7,S 5,N 8) 110.55 -0.001060 0.07 110.62 76. A(C 1,S 5,O 6) 112.11 -0.003637 0.47 112.58 77. A(O 6,S 5,N 8) 108.72 0.001599 -0.34 108.39 78. A(C 1,S 5,N 8) 102.98 0.015259 -2.34 100.64 79. A(O 6,S 5,O 7) 113.19 -0.011844 2.34 115.52 80. A(C 9,N 8,C 10) 112.12 -0.003348 0.73 112.85 81. A(S 5,N 8,C 10) 109.18 -0.001722 0.47 109.65 82. A(S 5,N 8,C 9) 109.59 -0.001757 0.48 110.07 83. A(H 30,C 9,H 31) 108.74 0.001802 -0.34 108.41 84. A(H 29,C 9,H 31) 109.00 0.001092 -0.12 108.88 85. A(N 8,C 9,H 31) 110.12 -0.001143 0.17 110.28 86. A(H 29,C 9,H 30) 109.33 0.000646 -0.08 109.25 87. A(N 8,C 9,H 30) 109.00 0.001068 -0.16 108.84 88. A(N 8,C 9,H 29) 110.62 -0.003371 0.52 111.14 89. A(H 33,C 10,H 34) 108.68 0.001952 -0.31 108.37 90. A(H 32,C 10,H 34) 109.14 0.000805 -0.13 109.01 91. A(H 32,C 10,H 33) 109.00 0.001219 -0.17 108.83 92. A(N 8,C 10,H 33) 110.32 -0.002410 0.36 110.68 93. A(N 8,C 10,H 32) 110.19 -0.001242 0.20 110.40 94. A(N 8,C 10,H 34) 109.48 -0.000243 0.04 109.52 95. A(C 3,C 11,C 14) 86.39 0.001556 -0.05 86.34 96. A(C 12,C 11,C 14) 171.50 -0.009911 1.75 173.25 97. A(C 3,C 11,C 12) 91.76 -0.004384 0.56 92.32 98. L(C 11,C 12,C 13,C 3, 1) 181.56 0.002147 -0.21 181.35 99. L(C 11,C 12,C 13,C 3, 2) 181.30 -0.001721 0.25 181.55 100. A(O 16,C 13,O 18) 121.79 -0.006998 0.93 122.71 101. A(C 12,C 13,O 18) 116.33 0.012682 -1.68 114.65 102. A(C 12,C 13,O 16) 121.87 -0.005674 0.76 122.63 103. A(O 15,C 14,O 17) 118.00 -0.009040 1.13 119.13 104. A(C 11,C 14,O 17) 138.63 0.053617 -7.91 130.72 105. A(C 11,C 14,O 15) 102.33 -0.045255 6.92 109.24 106. A(C 14,O 17,C 19) 115.54 -0.016245 2.06 117.59 107. A(C 13,O 18,C 20) 111.78 -0.010107 1.38 113.16 108. A(H 36,C 19,H 37) 109.79 -0.000351 0.05 109.83 109. A(H 35,C 19,H 37) 109.99 -0.000495 0.08 110.08 110. A(O 17,C 19,H 37) 110.19 -0.001563 0.25 110.44 111. A(H 35,C 19,H 36) 110.00 -0.000455 0.05 110.05 112. A(O 17,C 19,H 36) 107.29 0.003650 -0.54 106.75 113. A(O 17,C 19,H 35) 109.54 -0.000706 0.11 109.65 114. A(O 18,C 20,H 40) 107.70 0.002461 -0.37 107.33 115. A(H 38,C 20,H 39) 109.58 0.000331 -0.02 109.56 116. A(O 18,C 20,H 39) 109.72 -0.001308 0.21 109.93 117. A(O 18,C 20,H 38) 110.35 -0.002079 0.30 110.66 118. A(H 39,C 20,H 40) 109.95 -0.000111 0.01 109.95 119. A(H 38,C 20,H 40) 109.52 0.000731 -0.13 109.39 120. D(S 5,C 1,C 0,C 4) -179.35 -0.001698 0.46 -178.89 121. D(H 21,C 1,C 0,N 2) 179.90 -0.000119 -0.06 179.84 122. D(H 21,C 1,C 0,C 4) 0.19 -0.000765 0.18 0.37 123. D(S 5,C 1,C 0,N 2) 0.36 -0.001053 0.22 0.58 124. D(C 3,N 2,C 0,C 4) 59.71 0.001128 -0.20 59.51 125. D(C 3,N 2,C 0,C 1) -119.99 0.000490 0.04 -119.95 126. D(H 22,N 2,C 0,C 4) -60.55 0.001093 -0.27 -60.82 127. D(H 22,N 2,C 0,C 1) 119.75 0.000454 -0.03 119.71 128. D(H 25,C 3,N 2,H 22) 30.86 -0.002976 0.78 31.64 129. D(H 25,C 3,N 2,C 0) -88.46 -0.004370 0.91 -87.55 130. D(H 24,C 3,N 2,H 22) 151.82 -0.004435 0.95 152.77 131. D(C 11,C 3,N 2,H 22) -163.47 0.000964 -0.02 -163.49 132. D(H 24,C 3,N 2,C 0) 32.50 -0.005828 1.09 33.59 133. D(C 11,C 3,N 2,C 0) 77.21 -0.000429 0.12 77.33 134. D(H 23,C 3,N 2,C 0) 151.10 -0.003143 0.62 151.72 135. D(H 23,C 3,N 2,H 22) -89.58 -0.001749 0.49 -89.09 136. D(H 28,C 4,C 0,N 2) 30.12 -0.000329 0.19 30.31 137. D(H 27,C 4,C 0,N 2) 150.49 -0.001327 0.38 150.87 138. D(H 27,C 4,C 0,C 1) -29.79 -0.000732 0.15 -29.64 139. D(H 26,C 4,C 0,N 2) -89.43 -0.001619 0.44 -88.99 140. D(H 28,C 4,C 0,C 1) -150.16 0.000266 -0.04 -150.20 141. D(H 26,C 4,C 0,C 1) 90.30 -0.001024 0.20 90.50 142. D(N 8,S 5,C 1,H 21) 30.39 -0.001111 0.17 30.56 143. D(O 7,S 5,C 1,H 21) -86.95 -0.008520 1.61 -85.34 144. D(O 7,S 5,C 1,C 0) 92.61 -0.007651 1.33 93.94 145. D(O 6,S 5,C 1,H 21) 147.08 0.007794 -1.38 145.70 146. D(N 8,S 5,C 1,C 0) -150.06 -0.000242 -0.11 -150.17 147. D(O 6,S 5,C 1,C 0) -33.37 0.008663 -1.66 -35.03 148. D(C 9,N 8,S 5,O 7) 31.93 0.004462 -0.59 31.33 149. D(C 9,N 8,S 5,O 6) 156.75 -0.010099 2.13 158.87 150. D(C 9,N 8,S 5,C 1) -84.17 -0.005680 1.16 -83.02 151. D(C 10,N 8,S 5,O 7) -91.23 0.010889 -2.09 -93.32 152. D(C 10,N 8,S 5,O 6) 33.59 -0.003673 0.64 34.22 153. D(C 10,N 8,S 5,C 1) 152.67 0.000746 -0.34 152.33 154. D(H 31,C 9,N 8,C 10) -148.79 -0.002726 0.55 -148.24 155. D(H 31,C 9,N 8,S 5) 89.81 0.002903 -0.80 89.00 156. D(H 30,C 9,N 8,C 10) -29.58 -0.000555 0.14 -29.44 157. D(H 30,C 9,N 8,S 5) -150.98 0.005074 -1.21 -152.19 158. D(H 29,C 9,N 8,C 10) 90.66 -0.001161 0.26 90.92 159. D(H 29,C 9,N 8,S 5) -30.75 0.004469 -1.09 -31.83 160. D(H 34,C 10,N 8,C 9) 113.88 0.003430 -0.86 113.02 161. D(H 34,C 10,N 8,S 5) -124.48 -0.002191 0.50 -123.98 162. D(H 33,C 10,N 8,C 9) -126.56 0.004196 -1.00 -127.56 163. D(H 33,C 10,N 8,S 5) -4.92 -0.001425 0.36 -4.57 164. D(H 32,C 10,N 8,C 9) -6.16 0.003362 -0.85 -7.01 165. D(H 32,C 10,N 8,S 5) 115.48 -0.002259 0.50 115.98 166. D(C 14,C 11,C 3,H 25) -90.15 -0.008054 1.56 -88.60 167. D(C 14,C 11,C 3,H 24) -172.74 -0.009483 1.70 -171.03 168. D(C 14,C 11,C 3,H 23) 7.83 -0.009041 1.75 9.57 169. D(C 14,C 11,C 3,N 2) 105.65 -0.011155 2.25 107.90 170. D(C 12,C 11,C 3,H 25) 98.15 0.001462 -0.12 98.03 171. D(C 12,C 11,C 3,H 24) 15.57 0.000033 0.03 15.59 172. D(C 12,C 11,C 3,H 23) -163.87 0.000475 0.07 -163.80 173. D(C 12,C 11,C 3,N 2) -66.05 -0.001639 0.57 -65.48 174. D(O 18,C 13,C 11,C 3) -64.49 -0.003847 0.92 -63.57 175. D(O 18,C 13,C 11,C 14) -146.86 -0.000956 0.35 -146.52 176. D(O 16,C 13,C 11,C 3) 115.37 -0.002408 0.57 115.95 177. D(O 16,C 13,C 11,C 14) 33.00 0.000483 0.01 33.01 178. D(O 17,C 14,C 11,C 3) -116.24 0.000058 0.53 -115.72 179. D(O 17,C 14,C 11,C 12) -38.60 -0.004510 1.34 -37.26 180. D(O 15,C 14,C 11,C 3) 76.53 0.010466 -2.22 74.31 181. D(O 15,C 14,C 11,C 12) 154.18 0.005898 -1.41 152.77 182. D(C 19,O 17,C 14,C 11) 15.10 0.007786 -1.87 13.22 183. D(C 19,O 17,C 14,O 15) -179.06 -0.005080 1.16 -177.90 184. D(C 20,O 18,C 13,O 16) 91.00 -0.001640 0.50 91.50 185. D(C 20,O 18,C 13,C 12) -90.12 -0.001131 0.24 -89.88 186. D(H 37,C 19,O 17,C 14) 38.76 -0.001764 0.33 39.08 187. D(H 36,C 19,O 17,C 14) 158.24 -0.000888 0.20 158.45 188. D(H 35,C 19,O 17,C 14) -82.38 0.000300 0.00 -82.38 189. D(H 40,C 20,O 18,C 13) 164.73 -0.000895 0.26 165.00 190. D(H 39,C 20,O 18,C 13) -75.61 -0.000314 0.17 -75.44 191. D(H 38,C 20,O 18,C 13) 45.23 -0.002076 0.46 45.70 ---------------------------------------------------------------------------- Time needed for optimization step : 1.57 sec ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.222155 0.036792 -0.058503 C 0.982774 -0.550984 -0.073299 N -0.402756 1.446883 0.023119 C -1.171344 1.837394 1.221737 C -1.455474 -0.848171 -0.120233 S 2.528344 0.295619 0.018559 O 2.501745 1.585106 -0.670151 O 2.951234 0.338339 1.428366 N 3.536023 -0.784671 -0.884857 C 4.005508 -1.890347 -0.013567 C 4.653675 -0.023981 -1.504897 C 0.083452 1.979525 4.371970 C 0.266392 0.781862 4.406758 C 0.463684 -0.656818 4.491419 C 0.008118 3.416612 4.235783 O -1.160535 3.774522 4.319852 O 1.549155 -1.155520 4.593011 O 0.959380 4.330780 4.223568 O -0.684018 -1.394777 4.416492 C 2.327753 3.875029 4.073710 C -1.284653 -1.637171 5.698894 H 1.051975 -1.639954 -0.134880 H -0.905258 1.741081 -0.813785 H -0.882767 2.847548 1.535679 H -0.949901 1.162334 2.050794 H -2.263158 1.823421 1.036853 H -1.784226 -1.116782 0.899440 H -1.250816 -1.776971 -0.673746 H -2.279321 -0.312080 -0.618597 H 4.127054 -1.551177 1.028625 H 4.970333 -2.253712 -0.390712 H 3.285909 -2.726189 -0.035279 H 5.618816 -0.356783 -1.093564 H 4.540945 1.052280 -1.317969 H 4.651716 -0.189318 -2.594742 H 2.719622 3.552117 5.050980 H 2.906294 4.729158 3.700088 H 2.379240 3.050208 3.357521 H -1.312493 -0.709581 6.297623 H -0.713843 -2.409902 6.241403 H -2.310502 -1.986019 5.519104 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.000 -0.419812 0.069527 -0.110555 1 C 6.0000 0 12.000 1.857173 -1.041208 -0.138515 2 N 7.0000 0 14.003 -0.761099 2.734213 0.043689 3 C 6.0000 0 12.000 -2.213519 3.472172 2.308749 4 C 6.0000 0 12.000 -2.750447 -1.602810 -0.227207 5 S 16.0000 0 31.972 4.777878 0.558640 0.035071 6 O 8.0000 0 15.995 4.727613 2.995417 -1.266401 7 O 8.0000 0 15.995 5.577024 0.639369 2.699221 8 N 7.0000 0 14.003 6.682115 -1.482812 -1.672138 9 C 6.0000 0 12.000 7.569313 -3.572239 -0.025638 10 C 6.0000 0 12.000 8.794172 -0.045318 -2.843843 11 C 6.0000 0 12.000 0.157702 3.740760 8.261826 12 C 6.0000 0 12.000 0.503409 1.477505 8.327566 13 C 6.0000 0 12.000 0.876236 -1.241205 8.487551 14 C 6.0000 0 12.000 0.015340 6.456461 8.004470 15 O 8.0000 0 15.995 -2.193094 7.132812 8.163337 16 O 8.0000 0 15.995 2.927479 -2.183617 8.679533 17 O 8.0000 0 15.995 1.812965 8.183988 7.981386 18 O 8.0000 0 15.995 -1.292607 -2.635747 8.345960 19 C 6.0000 0 12.000 4.398817 7.322744 7.698197 20 C 6.0000 0 12.000 -2.427642 -3.093804 10.769350 21 H 1.0000 0 1.008 1.987944 -3.099065 -0.254887 22 H 1.0000 0 1.008 -1.710690 3.290166 -1.537831 23 H 1.0000 0 1.008 -1.668188 5.381086 2.902014 24 H 1.0000 0 1.008 -1.795052 2.196493 3.875438 25 H 1.0000 0 1.008 -4.276748 3.445765 1.959368 26 H 1.0000 0 1.008 -3.371699 -2.110412 1.699696 27 H 1.0000 0 1.008 -2.363700 -3.357988 -1.273195 28 H 1.0000 0 1.008 -4.307292 -0.589747 -1.168979 29 H 1.0000 0 1.008 7.799002 -2.931301 1.943819 30 H 1.0000 0 1.008 9.392569 -4.258898 -0.738339 31 H 1.0000 0 1.008 6.209468 -5.151750 -0.066667 32 H 1.0000 0 1.008 10.618024 -0.674221 -2.066536 33 H 1.0000 0 1.008 8.581143 1.988522 -2.490600 34 H 1.0000 0 1.008 8.790470 -0.357759 -4.903352 35 H 1.0000 0 1.008 5.139341 6.712529 9.544969 36 H 1.0000 0 1.008 5.492099 8.936813 6.992154 37 H 1.0000 0 1.008 4.496111 5.764058 6.344796 38 H 1.0000 0 1.008 -2.480253 -1.340914 11.900784 39 H 1.0000 0 1.008 -1.348967 -4.554055 11.794543 40 H 1.0000 0 1.008 -4.366216 -3.753033 10.429595 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.340728433062 0.00000000 0.00000000 N 1 2 0 1.423950791559 123.28134996 0.00000000 C 3 1 2 1.476452294266 111.99197417 240.02753845 C 1 2 3 1.519225167209 118.27868138 180.53070460 S 2 1 3 1.764642200028 125.18652438 0.58293707 O 6 2 1 1.462123270283 112.49852254 324.96954006 O 6 2 1 1.472486560764 108.37882613 93.92814920 N 6 2 1 1.731647849522 100.55743166 209.87878767 C 9 6 2 1.483942046946 110.03623050 277.00129029 C 9 6 2 1.487361504749 109.61509733 152.35453645 C 4 3 1 3.393918076528 124.90012863 77.35520099 C 12 4 3 1.212053371367 92.35342770 294.52251243 C 13 12 4 1.454609965805 178.09511011 229.18475784 C 12 4 3 1.445490009428 86.26829929 107.84802404 O 15 12 4 1.225118848576 109.49317884 74.26943351 O 14 13 12 1.198863124545 122.62646039 246.26221476 O 15 12 4 1.319375981081 130.70371290 244.18427711 O 14 13 12 1.366535450528 114.64562279 67.62456474 C 18 15 12 1.450038530432 117.61781755 13.09868423 C 19 14 13 1.436688306641 113.15936346 270.12938799 H 2 1 3 1.092903566836 119.62686968 179.84053021 H 3 1 2 1.019543219693 107.53017350 119.71191122 H 4 3 1 1.096470140925 109.82251296 151.74415470 H 4 3 1 1.091823300923 110.32409373 33.56404569 H 4 3 1 1.107445146338 111.98400206 272.48023472 H 5 1 2 1.104519227193 110.22941570 90.50276219 H 5 1 2 1.100423379035 111.16889412 330.36496278 H 5 1 2 1.102036135470 109.99219503 209.80070403 H 10 9 6 1.102711730182 111.13823391 328.15562483 H 10 9 6 1.097797609679 108.84233990 207.80064041 H 10 9 6 1.103143425321 110.28052495 88.99881834 H 11 9 6 1.100658146257 110.39445431 115.99265714 H 11 9 6 1.098175535784 110.67916357 355.43811023 H 11 9 6 1.102316743778 109.51843778 236.02255659 H 20 18 15 1.101312443066 109.64727492 277.62288296 H 20 18 15 1.097195187245 106.74497297 158.44477212 H 20 18 15 1.093575594995 110.43668321 39.08755809 H 21 19 14 1.104388329932 110.65550520 45.69987101 H 21 19 14 1.103292565143 109.92458074 284.55881100 H 21 19 14 1.098356161336 107.33422693 164.99512230 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.533609558448 0.00000000 0.00000000 N 1 2 0 2.690877024228 123.28134996 0.00000000 C 3 1 2 2.790090485962 111.99197417 240.02753845 C 1 2 3 2.870919501785 118.27868138 180.53070460 S 2 1 3 3.334690482413 125.18652438 0.58293707 O 6 2 1 2.763012554869 112.49852254 324.96954006 O 6 2 1 2.782596335723 108.37882613 93.92814920 N 6 2 1 3.272340195989 100.55743166 209.87878767 C 9 6 2 2.804244067339 110.03623050 277.00129029 C 9 6 2 2.810705906112 109.61509733 152.35453645 C 4 3 1 6.413575685602 124.90012863 77.35520099 C 12 4 3 2.290448931580 92.35342770 294.52251243 C 13 12 4 2.748814467044 178.09511011 229.18475784 C 12 4 3 2.731580247138 86.26829929 107.84802404 O 15 12 4 2.315139105314 109.49317884 74.26943351 O 14 13 12 2.265522977447 122.62646039 246.26221476 O 15 12 4 2.493259271917 130.70371290 244.18427711 O 14 13 12 2.582377753793 114.64562279 67.62456474 C 18 15 12 2.740175706150 117.61781755 13.09868423 C 19 14 13 2.714947439358 113.15936346 270.12938799 H 2 1 3 2.065288432106 119.62686968 179.84053021 H 3 1 2 1.926657466916 107.53017350 119.71191122 H 4 3 1 2.072028280370 109.82251296 151.74415470 H 4 3 1 2.063247025377 110.32409373 33.56404569 H 4 3 1 2.092768034920 111.98400206 272.48023472 H 5 1 2 2.087238849045 110.22941570 90.50276219 H 5 1 2 2.079498817741 111.16889412 330.36496278 H 5 1 2 2.082546485724 109.99219503 209.80070403 H 10 9 6 2.083823174707 111.13823391 328.15562483 H 10 9 6 2.074536832767 108.84233990 207.80064041 H 10 9 6 2.084638960293 110.28052495 88.99881834 H 11 9 6 2.079942463495 110.39445431 115.99265714 H 11 9 6 2.075251009605 110.67916357 355.43811023 H 11 9 6 2.083076758577 109.51843778 236.02255659 H 20 18 15 2.081178905275 109.64727492 277.62288296 H 20 18 15 2.073398419349 106.74497297 158.44477212 H 20 18 15 2.066558381281 110.43668321 39.08755809 H 21 19 14 2.086991489071 110.65550520 45.69987101 H 21 19 14 2.084920793712 109.92458074 284.55881100 H 21 19 14 2.075592342429 107.33422693 164.99512230 ************************************************************ * Program running with 16 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 /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 188 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 17766 Shell pairs after pre-screening ... 13282 Total number of primitive shell pairs ... 64604 Primitive shell pairs kept ... 30864 la=0 lb=0: 4286 shell pairs la=1 lb=0: 4983 shell pairs la=1 lb=1: 1494 shell pairs la=2 lb=0: 1512 shell pairs la=2 lb=1: 876 shell pairs la=2 lb=2: 131 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp... done ( 0.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.7 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1942.661745155103 Eh SHARK setup successfully completed in 2.3 seconds Maximum memory used throughout the entire GTOINT-calculation: 30.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.681e-04 Time for diagonalization ... 0.043 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.025 sec Total time needed ... 0.070 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-12 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 ... 473396 Total number of batches ... 7419 Average number of points per batch ... 63 Average number of grid points per atom ... 11546 Time for grid setup = 9.608 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm ****Turning on KDIIS(Cayley)**** 0 -1426.5808162622 0.000000000000 0.00605399 0.00009198 0.0109943 0.013512936 1 -1426.5843532349 -0.003536972749 0.01410339 0.00017611 0.0099279 0.012162087 2 -1426.5896505469 -0.005297311981 0.02101701 0.00028362 0.0079370 0.009914981 3 -1426.5962687832 -0.006618236323 0.03287624 0.00043769 0.0047713 0.006025619 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -1426.60010673 -0.0038379467 0.000657 0.000657 0.001516 0.000018 5 -1426.60011586 -0.0000091301 0.000132 0.000464 0.000883 0.000013 6 -1426.60011448 0.0000013769 0.000275 0.000333 0.000538 0.000007 7 -1426.60011675 -0.0000022661 0.000065 0.000185 0.000338 0.000005 8 -1426.60011660 0.0000001488 0.000091 0.000159 0.000234 0.000003 9 -1426.60011687 -0.0000002664 0.000027 0.000067 0.000096 0.000002 10 -1426.60011683 0.0000000396 0.000034 0.000040 0.000066 0.000001 11 -1426.60011689 -0.0000000580 0.000004 0.000012 0.000032 0.000000 12 -1426.60011688 0.0000000025 0.000009 0.000008 0.000019 0.000000 13 -1426.60011689 -0.0000000035 0.000001 0.000005 0.000010 0.000000 14 -1426.60011689 0.0000000002 0.000003 0.000003 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Total Energy : -1426.60011689 Eh -38819.76274 eV Last Energy change ... -1.7303e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 1.2578e-06 Tolerance : 1.0000e-08 **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.en.tmp) **** **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 2 min 11 sec Maximum memory used throughout the entire SCF-calculation: 171.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.074028317 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1426.674145203227 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ 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 ... 41 Basis set dimensions ... 398 Integral neglect threshold ... 1.0e-12 Integral primitive cutoff ... 1.0e-14 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) SHARK-RIJK-Gradient ... InCore (phase-1: 1.6 sec)(LinEq:( 10.1 sec)(2Indx: 0.1 sec)(phase-2:PHASE 2 DONE 1.8 sec) Exchange-correlation gradient ... done Dispersion correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.004380185 0.002808161 0.004951462 2 C : 0.000551281 0.002142280 0.004282725 3 N : -0.000907484 0.007591274 -0.009385599 4 C : 0.002283169 -0.002128054 0.011345424 5 C : -0.001829589 -0.001162846 -0.000279698 6 S : 0.000645454 -0.015247438 -0.008806943 7 O : 0.001830295 0.002969376 0.009576649 8 O : 0.001730498 0.005778640 -0.004369538 9 N : -0.010477179 -0.005754084 -0.011661107 10 C : 0.006077105 0.001142978 0.004014371 11 C : 0.003422493 0.003198935 0.003251043 12 C : -0.042199338 -0.003805479 0.010515594 13 C : 0.003629837 0.008412538 -0.003923070 14 C : -0.002478098 0.004419015 0.003422637 15 C : 0.064714209 -0.008970481 -0.025473266 16 O : -0.005740376 -0.011450775 0.009450629 17 O : -0.001212593 0.000329088 -0.000370255 18 O : -0.024000074 0.017978400 0.008639048 19 O : 0.001042380 -0.005529732 -0.004586071 20 C : 0.003784276 -0.003305228 -0.002746349 21 C : -0.000451275 0.000625309 0.003916938 22 H : -0.003564059 -0.000933270 -0.000622415 23 H : -0.002320885 -0.003641870 0.000636695 24 H : 0.000950486 -0.003077405 -0.000125140 25 H : -0.000961140 0.001974841 -0.001495125 26 H : -0.000000411 -0.000390859 -0.004479419 27 H : 0.001518209 -0.000762357 0.001016204 28 H : 0.001260124 0.000394528 -0.001564575 29 H : 0.000388345 0.001197358 -0.000533517 30 H : -0.001741979 0.001195895 0.000687458 31 H : 0.001447734 0.001530941 0.001132181 32 H : -0.000957757 -0.000144332 -0.000519803 33 H : 0.000058220 -0.001076244 0.000041420 34 H : -0.000354389 0.000535309 0.001918845 35 H : -0.000735336 -0.000233294 -0.000585853 36 H : -0.000269452 0.000008349 0.000729424 37 H : 0.000952080 -0.000175963 -0.000618400 38 H : -0.001640248 0.003600726 0.003048938 39 H : 0.001315393 0.000591303 -0.000017362 40 H : 0.000578035 -0.000656996 -0.000452561 41 H : -0.000718147 0.000021465 0.000038383 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000250147 -0.0000542611 -0.0000248963 Norm of the cartesian gradient ... 0.0980793456 RMS gradient ... 0.0088435168 MAX gradient ... 0.0647142087 ------- TIMINGS ------- Total SCF gradient time ... 22.516 sec One electron gradient .... 0.241 sec ( 1.1%) RI-JK gradient .... 16.058 sec ( 71.3%) XC gradient .... 5.731 sec ( 25.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 239.6 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 .... 41 Number of internal coordinates .... 191 Current Energy .... -1426.674145203 Eh Current gradient norm .... 0.098079346 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 .... 0.884421138 Lowest eigenvalues of augmented Hessian: -0.028169948 0.000391860 0.000522566 0.001570197 0.001758512 Length of the computed step .... 0.527678107 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.028170 iter: 1 x= -0.049217 g= 8.953380 f(x)= 0.188444 iter: 2 x= -0.074017 g= 3.140150 f(x)= 0.077875 iter: 3 x= -0.089842 g= 1.515986 f(x)= 0.023991 iter: 4 x= -0.093372 g= 1.075276 f(x)= 0.003795 iter: 5 x= -0.093500 g= 1.003925 f(x)= 0.000128 iter: 6 x= -0.093500 g= 1.001482 f(x)= 0.000000 iter: 7 x= -0.093500 g= 1.001479 f(x)= 0.000000 iter: 8 x= -0.093500 g= 1.001479 f(x)= 0.000000 The output lambda is .... -0.093500 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0217072382 Transforming coordinates: Iter 0: RMS(Cart)= 0.0848962944 RMS(Int)= 0.0216769767 Iter 1: RMS(Cart)= 0.0039663228 RMS(Int)= 0.0027144956 Iter 2: RMS(Cart)= 0.0007652314 RMS(Int)= 0.0011508580 Iter 3: RMS(Cart)= 0.0003339169 RMS(Int)= 0.0005358736 Iter 4: RMS(Cart)= 0.0001930114 RMS(Int)= 0.0002563121 Iter 5: RMS(Cart)= 0.0000822766 RMS(Int)= 0.0001246500 Iter 6: RMS(Cart)= 0.0000488669 RMS(Int)= 0.0000604902 Iter 7: RMS(Cart)= 0.0000203988 RMS(Int)= 0.0000296762 Iter 8: RMS(Cart)= 0.0000121341 RMS(Int)= 0.0000144718 Iter 9: RMS(Cart)= 0.0000050106 RMS(Int)= 0.0000071244 Iter 10: RMS(Cart)= 0.0000029815 RMS(Int)= 0.0000034807 Iter 11: RMS(Cart)= 0.0000012237 RMS(Int)= 0.0000017160 Iter 12: RMS(Cart)= 0.0000007284 RMS(Int)= 0.0000008390 Iter 13: RMS(Cart)= 0.0000002979 RMS(Int)= 0.0000004139 Iter 14: RMS(Cart)= 0.0000001774 RMS(Int)= 0.0000002024 Iter 15: RMS(Cart)= 0.0000000724 RMS(Int)= 0.0000000999 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0254931282 0.0000002000 NO RMS gradient 0.0047121956 0.0000080000 NO MAX gradient 0.0371487119 0.0000300000 NO RMS step 0.0217072382 0.0001000000 NO MAX step 0.1388460550 0.0002000000 NO ........................................................ Max(Bonds) 0.0263 Max(Angles) 7.96 Max(Dihed) 3.06 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) 1.3407 -0.002463 -0.0036 1.3371 2. B(N 2,C 0) 1.4240 -0.001857 -0.0006 1.4233 3. B(C 3,N 2) 1.4765 0.001209 -0.0022 1.4743 4. B(C 4,C 0) 1.5192 -0.000836 -0.0001 1.5191 5. B(S 5,C 1) 1.7646 -0.000933 0.0005 1.7652 6. B(O 6,S 5) 1.4621 -0.001925 -0.0018 1.4603 7. B(O 7,S 5) 1.4725 -0.000692 -0.0034 1.4691 8. B(N 8,S 5) 1.7316 -0.001247 0.0017 1.7334 9. B(C 9,N 8) 1.4839 0.001870 -0.0020 1.4819 10. B(C 10,N 8) 1.4874 0.001109 -0.0008 1.4866 11. B(C 11,C 3) 3.3939 0.000369 0.0003 3.3942 12. B(C 12,C 11) 1.2121 -0.006180 -0.0018 1.2103 13. B(C 13,C 12) 1.4546 0.001631 -0.0058 1.4488 14. B(C 14,C 11) 1.4455 -0.000717 0.0010 1.4465 15. B(O 15,C 14) 1.2251 0.005041 -0.0154 1.2097 16. B(O 16,C 13) 1.1989 -0.001266 -0.0086 1.1902 17. B(O 17,C 14) 1.3194 -0.005129 0.0016 1.3210 18. B(O 18,C 13) 1.3665 0.001248 -0.0075 1.3590 19. B(C 19,O 17) 1.4500 0.005138 -0.0097 1.4403 20. B(C 20,O 18) 1.4367 0.002710 -0.0066 1.4301 21. B(H 21,C 1) 1.0929 0.000739 -0.0032 1.0897 22. B(H 22,N 2) 1.0195 -0.000430 -0.0016 1.0180 23. B(H 23,O 15) 2.9475 0.006310 -0.0212 2.9263 24. B(H 23,C 14) 2.8997 -0.002851 0.0129 2.9126 25. B(H 23,C 11) 3.1195 -0.001662 0.0053 3.1248 26. B(H 23,C 3) 1.0965 -0.000891 0.0007 1.0971 27. B(H 24,C 3) 1.0918 -0.002090 0.0014 1.0932 28. B(H 24,C 11) 2.6690 0.006571 -0.0109 2.6581 29. B(H 24,C 12) 2.6786 -0.000554 0.0015 2.6801 30. B(H 24,O 15) 3.4665 -0.011818 0.0263 3.4927 31. B(H 24,C 13) 3.3562 -0.002528 0.0055 3.3617 32. B(H 25,C 3) 1.1074 0.000753 -0.0025 1.1049 33. B(H 26,C 4) 1.1045 0.000672 -0.0025 1.1020 34. B(H 27,C 4) 1.1004 0.000688 -0.0027 1.0977 35. B(H 28,C 4) 1.1020 0.000533 -0.0024 1.0996 36. B(H 29,C 9) 1.1027 0.000825 -0.0027 1.1000 37. B(H 30,C 9) 1.0978 0.000377 -0.0023 1.0955 38. B(H 31,C 9) 1.1031 0.000744 -0.0027 1.1005 39. B(H 32,C 10) 1.1007 0.000392 -0.0022 1.0984 40. B(H 33,C 10) 1.0982 0.000888 -0.0029 1.0952 41. B(H 34,C 10) 1.1023 0.000616 -0.0025 1.0998 42. B(H 35,C 19) 1.1013 0.000549 -0.0024 1.0989 43. B(H 36,C 19) 1.0972 0.000576 -0.0026 1.0946 44. B(H 37,O 7) 3.3768 0.005419 -0.0256 3.3513 45. B(H 37,C 19) 1.0936 0.000563 -0.0016 1.0920 46. B(H 38,C 20) 1.1044 0.000454 -0.0022 1.1022 47. B(H 39,C 20) 1.1033 0.000537 -0.0024 1.1009 48. B(H 40,C 20) 1.0984 0.000657 -0.0027 1.0956 49. A(C 1,C 0,C 4) 118.28 -0.002174 0.54 118.82 50. A(C 1,C 0,N 2) 123.28 -0.000039 -0.37 122.91 51. A(N 2,C 0,C 4) 118.44 0.002216 -0.17 118.27 52. A(S 5,C 1,H 21) 115.18 0.005736 -1.04 114.14 53. A(C 0,C 1,H 21) 119.63 -0.001776 0.48 120.11 54. A(C 0,C 1,S 5) 125.19 -0.003953 0.56 125.74 55. A(C 0,N 2,H 22) 107.53 0.001520 -0.21 107.32 56. A(C 0,N 2,C 3) 111.99 -0.002436 0.54 112.53 57. A(C 3,N 2,H 22) 109.48 0.000597 0.04 109.52 58. A(H 23,C 3,H 25) 108.60 0.001121 -0.26 108.34 59. A(N 2,C 3,C 11) 124.90 -0.000283 -0.18 124.72 60. A(N 2,C 3,H 23) 109.82 -0.001131 0.38 110.20 61. A(H 23,C 3,H 24) 107.39 0.001929 -0.38 107.01 62. A(N 2,C 3,H 24) 110.32 -0.000450 -0.38 109.95 63. A(C 11,C 3,H 25) 121.33 0.003529 -0.87 120.46 64. A(C 11,C 3,H 24) 41.07 0.002939 -0.63 40.44 65. A(H 24,C 3,H 25) 108.60 0.001392 -0.25 108.35 66. A(N 2,C 3,H 25) 111.98 -0.002624 0.85 112.83 67. A(C 11,C 3,H 23) 66.32 -0.001011 0.26 66.58 68. A(H 27,C 4,H 28) 108.79 0.000999 -0.15 108.64 69. A(C 0,C 4,H 28) 109.99 -0.001150 0.23 110.22 70. A(H 26,C 4,H 28) 108.26 0.001816 -0.46 107.80 71. A(H 26,C 4,H 27) 108.33 0.001283 -0.27 108.06 72. A(C 0,C 4,H 26) 110.23 -0.000768 0.15 110.38 73. A(C 0,C 4,H 27) 111.17 -0.002022 0.48 111.65 74. A(C 1,S 5,O 7) 108.38 0.001812 -0.38 107.99 75. A(O 7,S 5,N 8) 110.52 0.000628 -0.16 110.35 76. A(C 1,S 5,O 6) 112.50 -0.000972 0.21 112.71 77. A(O 6,S 5,N 8) 108.36 0.002007 -0.57 107.80 78. A(C 1,S 5,N 8) 100.56 0.007786 -1.99 98.57 79. A(O 6,S 5,O 7) 115.51 -0.008937 2.55 118.05 80. A(C 9,N 8,C 10) 112.84 -0.001118 0.85 113.68 81. A(S 5,N 8,C 10) 109.62 -0.002442 0.90 110.51 82. A(S 5,N 8,C 9) 110.04 -0.002068 0.86 110.89 83. A(H 30,C 9,H 31) 108.41 0.001370 -0.42 107.99 84. A(H 29,C 9,H 31) 108.88 0.000655 -0.08 108.80 85. A(N 8,C 9,H 31) 110.28 -0.000672 0.16 110.44 86. A(H 29,C 9,H 30) 109.25 0.000500 -0.08 109.17 87. A(N 8,C 9,H 30) 108.84 0.000639 -0.15 108.69 88. A(N 8,C 9,H 29) 111.14 -0.002391 0.55 111.69 89. A(H 33,C 10,H 34) 108.37 0.001316 -0.33 108.04 90. A(H 32,C 10,H 34) 109.01 0.000590 -0.13 108.88 91. A(H 32,C 10,H 33) 108.83 0.000756 -0.15 108.68 92. A(N 8,C 10,H 33) 110.68 -0.001398 0.30 110.98 93. A(N 8,C 10,H 32) 110.39 -0.000770 0.22 110.61 94. A(N 8,C 10,H 34) 109.52 -0.000422 0.09 109.60 95. A(C 3,C 11,C 14) 86.27 -0.000275 0.22 86.49 96. A(C 12,C 11,C 14) 173.19 -0.007770 2.02 175.22 97. A(C 3,C 11,C 12) 92.35 -0.002010 0.41 92.76 98. L(C 11,C 12,C 13,C 3, 1) 181.24 0.002319 -0.14 181.10 99. L(C 11,C 12,C 13,C 3, 2) 181.57 -0.000674 0.19 181.76 100. A(O 16,C 13,O 18) 122.71 -0.003626 0.65 123.36 101. A(C 12,C 13,O 18) 114.65 0.006803 -1.25 113.40 102. A(C 12,C 13,O 16) 122.63 -0.003171 0.60 123.22 103. A(O 15,C 14,O 17) 119.08 -0.010999 1.56 120.63 104. A(C 11,C 14,O 17) 130.70 0.037149 -7.96 122.75 105. A(C 11,C 14,O 15) 109.49 -0.027200 6.77 116.26 106. A(C 14,O 17,C 19) 117.62 -0.011266 1.91 119.53 107. A(C 13,O 18,C 20) 113.16 -0.008781 1.61 114.77 108. A(H 36,C 19,H 37) 109.84 0.000017 0.02 109.85 109. A(H 35,C 19,H 37) 110.07 0.000215 -0.01 110.06 110. A(O 17,C 19,H 37) 110.44 -0.001287 0.32 110.75 111. A(H 35,C 19,H 36) 110.05 0.000137 -0.03 110.01 112. A(O 17,C 19,H 36) 106.74 0.001919 -0.49 106.26 113. A(O 17,C 19,H 35) 109.65 -0.000967 0.19 109.84 114. A(O 18,C 20,H 40) 107.33 0.000883 -0.27 107.06 115. A(H 38,C 20,H 39) 109.56 0.000406 -0.03 109.53 116. A(O 18,C 20,H 39) 109.92 -0.001207 0.26 110.19 117. A(O 18,C 20,H 38) 110.66 -0.001245 0.28 110.93 118. A(H 39,C 20,H 40) 109.95 0.000364 -0.05 109.90 119. A(H 38,C 20,H 40) 109.39 0.000817 -0.18 109.20 120. D(S 5,C 1,C 0,C 4) -178.89 -0.001323 0.78 -178.10 121. D(H 21,C 1,C 0,N 2) 179.84 -0.000115 -0.24 179.60 122. D(H 21,C 1,C 0,C 4) 0.37 -0.000637 0.26 0.63 123. D(S 5,C 1,C 0,N 2) 0.58 -0.000800 0.28 0.87 124. D(C 3,N 2,C 0,C 4) 59.50 0.001108 -0.23 59.27 125. D(C 3,N 2,C 0,C 1) -119.97 0.000606 0.27 -119.70 126. D(H 22,N 2,C 0,C 4) -60.82 0.000845 -0.46 -61.28 127. D(H 22,N 2,C 0,C 1) 119.71 0.000344 0.04 119.75 128. D(H 25,C 3,N 2,H 22) 31.65 -0.003065 1.44 33.09 129. D(H 25,C 3,N 2,C 0) -87.52 -0.003821 1.35 -86.17 130. D(H 24,C 3,N 2,H 22) 152.74 -0.003378 1.44 154.18 131. D(C 11,C 3,N 2,H 22) -163.47 0.000025 0.45 -163.02 132. D(H 24,C 3,N 2,C 0) 33.56 -0.004135 1.35 34.91 133. D(C 11,C 3,N 2,C 0) 77.36 -0.000732 0.36 77.71 134. D(H 23,C 3,N 2,C 0) 151.74 -0.002735 0.89 152.63 135. D(H 23,C 3,N 2,H 22) -89.08 -0.001978 0.98 -88.10 136. D(H 28,C 4,C 0,N 2) 30.31 -0.000425 0.51 30.82 137. D(H 27,C 4,C 0,N 2) 150.87 -0.001252 0.77 151.64 138. D(H 27,C 4,C 0,C 1) -29.64 -0.000766 0.28 -29.36 139. D(H 26,C 4,C 0,N 2) -88.99 -0.001467 0.83 -88.16 140. D(H 28,C 4,C 0,C 1) -150.20 0.000062 0.02 -150.18 141. D(H 26,C 4,C 0,C 1) 90.50 -0.000981 0.34 90.85 142. D(N 8,S 5,C 1,H 21) 30.59 -0.000964 0.31 30.90 143. D(O 7,S 5,C 1,H 21) -85.36 -0.005917 1.71 -83.65 144. D(O 7,S 5,C 1,C 0) 93.93 -0.005305 1.19 95.12 145. D(O 6,S 5,C 1,H 21) 145.68 0.005203 -1.41 144.27 146. D(N 8,S 5,C 1,C 0) -150.12 -0.000352 -0.20 -150.33 147. D(O 6,S 5,C 1,C 0) -35.03 0.005815 -1.92 -36.96 148. D(C 9,N 8,S 5,O 7) 31.34 0.002589 -0.20 31.14 149. D(C 9,N 8,S 5,O 6) 158.84 -0.006948 2.51 161.35 150. D(C 9,N 8,S 5,C 1) -83.00 -0.003550 1.41 -81.59 151. D(C 10,N 8,S 5,O 7) -93.30 0.007106 -2.36 -95.66 152. D(C 10,N 8,S 5,O 6) 34.19 -0.002431 0.35 34.54 153. D(C 10,N 8,S 5,C 1) 152.35 0.000967 -0.75 151.60 154. D(H 31,C 9,N 8,C 10) -148.23 -0.002442 0.72 -147.51 155. D(H 31,C 9,N 8,S 5) 89.00 0.003028 -1.50 87.50 156. D(H 30,C 9,N 8,C 10) -29.43 -0.000780 0.21 -29.22 157. D(H 30,C 9,N 8,S 5) -152.20 0.004689 -2.01 -154.21 158. D(H 29,C 9,N 8,C 10) 90.93 -0.001234 0.36 91.29 159. D(H 29,C 9,N 8,S 5) -31.84 0.004235 -1.86 -33.70 160. D(H 34,C 10,N 8,C 9) 113.02 0.003238 -1.47 111.55 161. D(H 34,C 10,N 8,S 5) -123.98 -0.002004 0.72 -123.26 162. D(H 33,C 10,N 8,C 9) -127.57 0.003731 -1.64 -129.21 163. D(H 33,C 10,N 8,S 5) -4.56 -0.001511 0.55 -4.01 164. D(H 32,C 10,N 8,C 9) -7.01 0.003256 -1.50 -8.51 165. D(H 32,C 10,N 8,S 5) 115.99 -0.001985 0.70 116.69 166. D(C 14,C 11,C 3,H 25) -88.61 -0.006652 2.12 -86.49 167. D(C 14,C 11,C 3,H 24) -171.12 -0.006905 2.01 -169.11 168. D(C 14,C 11,C 3,H 23) 9.48 -0.007097 2.28 11.76 169. D(C 14,C 11,C 3,N 2) 107.85 -0.009080 2.99 110.84 170. D(C 12,C 11,C 3,H 25) 98.07 0.000816 0.18 98.25 171. D(C 12,C 11,C 3,H 24) 15.55 0.000563 0.07 15.63 172. D(C 12,C 11,C 3,H 23) -163.85 0.000372 0.34 -163.51 173. D(C 12,C 11,C 3,N 2) -65.48 -0.001612 1.06 -64.42 174. D(O 18,C 13,C 11,C 3) -63.52 -0.002697 1.78 -61.74 175. D(O 18,C 13,C 11,C 14) -146.56 -0.001548 0.53 -146.04 176. D(O 16,C 13,C 11,C 3) 116.00 -0.001469 1.27 117.27 177. D(O 16,C 13,C 11,C 14) 32.95 -0.000320 0.02 32.97 178. D(O 17,C 14,C 11,C 3) -115.82 0.001184 0.94 -114.88 179. D(O 17,C 14,C 11,C 12) -37.31 -0.004741 2.21 -35.10 180. D(O 15,C 14,C 11,C 3) 74.27 0.010987 -3.06 71.21 181. D(O 15,C 14,C 11,C 12) 152.78 0.005061 -1.79 150.98 182. D(C 19,O 17,C 14,C 11) 13.10 0.007196 -3.01 10.09 183. D(C 19,O 17,C 14,O 15) -177.79 -0.004080 1.49 -176.30 184. D(C 20,O 18,C 13,O 16) 91.49 -0.001364 0.90 92.39 185. D(C 20,O 18,C 13,C 12) -89.87 -0.001111 0.41 -89.46 186. D(H 37,C 19,O 17,C 14) 39.09 -0.001233 0.44 39.53 187. D(H 36,C 19,O 17,C 14) 158.44 -0.000781 0.36 158.80 188. D(H 35,C 19,O 17,C 14) -82.38 -0.000035 0.14 -82.24 189. D(H 40,C 20,O 18,C 13) 165.00 -0.000878 0.54 165.53 190. D(H 39,C 20,O 18,C 13) -75.44 -0.000597 0.46 -74.98 191. D(H 38,C 20,O 18,C 13) 45.70 -0.001695 0.77 46.47 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.204606 0.035453 -0.053917 C 1.009205 -0.525537 -0.064895 N -0.408322 1.441919 0.028710 C -1.180831 1.831950 1.222510 C -1.426671 -0.865271 -0.109246 S 2.546200 0.336012 0.039783 O 2.526955 1.607866 -0.677517 O 2.965153 0.343108 1.447697 N 3.521562 -0.770085 -0.871131 C 3.959021 -1.905773 -0.025618 C 4.643508 -0.051188 -1.530135 C 0.082547 2.028048 4.367261 C 0.309541 0.839226 4.414085 C 0.551501 -0.587478 4.506616 C -0.085496 3.460825 4.245706 O -1.222974 3.871637 4.257812 O 1.637777 -1.057986 4.630155 O 0.932789 4.302470 4.241814 O -0.578723 -1.334572 4.399739 C 2.276215 3.792599 4.144695 C -1.243076 -1.596552 5.638727 H 1.109477 -1.609091 -0.123116 H -0.912336 1.724450 -0.809378 H -0.921927 2.854347 1.526197 H -0.929538 1.175923 2.060156 H -2.272689 1.784854 1.059633 H -1.756854 -1.127119 0.909011 H -1.218115 -1.797790 -0.649577 H -2.257965 -0.347688 -0.609505 H 4.128089 -1.595491 1.016083 H 4.890554 -2.310558 -0.436107 H 3.205167 -2.707373 -0.038878 H 5.609204 -0.406296 -1.145581 H 4.572778 1.028067 -1.357680 H 4.606792 -0.225722 -2.615421 H 2.626105 3.472281 5.135898 H 2.892431 4.620173 3.779289 H 2.323124 2.957516 3.443119 H -1.331934 -0.677121 6.240001 H -0.692414 -2.358733 6.211253 H -2.245302 -1.965597 5.394316 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.000 -0.386649 0.066996 -0.101889 1 C 6.0000 0 12.000 1.907121 -0.993121 -0.122633 2 N 7.0000 0 14.003 -0.771617 2.724832 0.054255 3 C 6.0000 0 12.000 -2.231447 3.461884 2.310210 4 C 6.0000 0 12.000 -2.696018 -1.635125 -0.206445 5 S 16.0000 0 31.972 4.811621 0.634971 0.075180 6 O 8.0000 0 15.995 4.775253 3.038426 -1.280322 7 O 8.0000 0 15.995 5.603327 0.648381 2.735751 8 N 7.0000 0 14.003 6.654788 -1.455249 -1.646199 9 C 6.0000 0 12.000 7.481466 -3.601389 -0.048411 10 C 6.0000 0 12.000 8.774959 -0.096732 -2.891535 11 C 6.0000 0 12.000 0.155991 3.832456 8.252928 12 C 6.0000 0 12.000 0.584947 1.585908 8.341412 13 C 6.0000 0 12.000 1.042186 -1.110173 8.516271 14 C 6.0000 0 12.000 -0.161565 6.540012 8.023222 15 O 8.0000 0 15.995 -2.311086 7.316334 8.046098 16 O 8.0000 0 15.995 3.094950 -1.999303 8.749725 17 O 8.0000 0 15.995 1.762717 8.130490 8.015867 18 O 8.0000 0 15.995 -1.093628 -2.521975 8.314303 19 C 6.0000 0 12.000 4.301423 7.166974 7.832338 20 C 6.0000 0 12.000 -2.349074 -3.017046 10.655649 21 H 1.0000 0 1.008 2.096607 -3.040742 -0.232655 22 H 1.0000 0 1.008 -1.724066 3.258738 -1.529502 23 H 1.0000 0 1.008 -1.742190 5.393934 2.884095 24 H 1.0000 0 1.008 -1.756572 2.222172 3.893132 25 H 1.0000 0 1.008 -4.294760 3.372886 2.002416 26 H 1.0000 0 1.008 -3.319973 -2.129947 1.717782 27 H 1.0000 0 1.008 -2.301904 -3.397331 -1.227523 28 H 1.0000 0 1.008 -4.266935 -0.657035 -1.151797 29 H 1.0000 0 1.008 7.800958 -3.015040 1.920118 30 H 1.0000 0 1.008 9.241808 -4.366323 -0.824123 31 H 1.0000 0 1.008 6.056888 -5.116194 -0.073469 32 H 1.0000 0 1.008 10.599860 -0.767789 -2.164834 33 H 1.0000 0 1.008 8.641298 1.942765 -2.565643 34 H 1.0000 0 1.008 8.705574 -0.426553 -4.942429 35 H 1.0000 0 1.008 4.962620 6.561660 9.705441 36 H 1.0000 0 1.008 5.465902 8.730862 7.141822 37 H 1.0000 0 1.008 4.390068 5.588895 6.506551 38 H 1.0000 0 1.008 -2.516990 -1.279573 11.791893 39 H 1.0000 0 1.008 -1.308474 -4.457359 11.737567 40 H 1.0000 0 1.008 -4.243005 -3.714441 10.193780 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.337223344024 0.00000000 0.00000000 N 1 2 0 1.423543634588 123.01510278 0.00000000 C 3 1 2 1.474466505911 112.53958737 240.24783817 C 1 2 3 1.519147011447 118.76137226 181.02347339 S 2 1 3 1.765100138242 125.81369364 0.87133974 O 6 2 1 1.460308948814 112.61304854 323.05839026 O 6 2 1 1.468942567558 107.91151430 95.13249132 N 6 2 1 1.733362340041 98.47321266 209.72026272 C 9 6 2 1.481907883031 110.81229851 278.42954223 C 9 6 2 1.486560324519 110.42961654 151.62501614 C 4 3 1 3.394707181135 124.77321709 77.74522770 C 12 4 3 1.211204635149 92.80065476 295.59176304 C 13 12 4 1.450032038347 178.13395319 241.45078738 C 12 4 3 1.447709823269 86.34147350 110.79440215 O 15 12 4 1.209449576921 116.39085043 70.88376132 O 14 13 12 1.190224196130 123.22074388 235.35599847 O 15 12 4 1.321092889874 122.77137983 244.93661261 O 14 13 12 1.359035807430 113.39636896 57.14537802 C 18 15 12 1.440205736071 119.58071433 9.97292585 C 19 14 13 1.430065741296 114.76634007 270.57295687 H 2 1 3 1.089740309927 120.07263438 179.60371304 H 3 1 2 1.017961401403 107.29447471 119.73733954 H 4 3 1 1.097520870070 110.29516131 152.69050056 H 4 3 1 1.093238897027 109.94961104 34.89572296 H 4 3 1 1.104944476797 112.77392764 273.88091629 H 5 1 2 1.102013118990 110.38057590 90.85782227 H 5 1 2 1.097746149607 111.63955271 330.65688754 H 5 1 2 1.099636379056 110.22014742 209.82844989 H 10 9 6 1.099999882033 111.68576918 326.28126556 H 10 9 6 1.095493545403 108.68713037 205.77984195 H 10 9 6 1.100470260246 110.43472975 87.48955017 H 11 9 6 1.098431355623 110.60876593 116.70311865 H 11 9 6 1.095233274586 110.97734277 356.00064518 H 11 9 6 1.099843598635 109.60311255 236.75729936 H 20 18 15 1.098868061060 109.83934029 277.76138249 H 20 18 15 1.094587482267 106.25912350 158.79887978 H 20 18 15 1.091683847461 110.74633713 39.53893833 H 21 19 14 1.102170533102 110.93305931 46.47056869 H 21 19 14 1.100879192990 110.18378990 285.01734007 H 21 19 14 1.095621622447 107.06124964 165.53502240 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.526985900091 0.00000000 0.00000000 N 1 2 0 2.690107609058 123.01510278 0.00000000 C 3 1 2 2.786337889811 112.53958737 240.24783817 C 1 2 3 2.870771808800 118.76137226 181.02347339 S 2 1 3 3.335555860224 125.81369364 0.87133974 O 6 2 1 2.759583984172 112.61304854 323.05839026 O 6 2 1 2.775899159143 107.91151430 95.13249132 N 6 2 1 3.275580113531 98.47321266 209.72026272 C 9 6 2 2.800400054628 110.81229851 278.42954223 C 9 6 2 2.809191894894 110.42961654 151.62501614 C 4 3 1 6.415066877201 124.77321709 77.74522770 C 12 4 3 2.288845052568 92.80065476 295.59176304 C 13 12 4 2.740163437887 178.13395319 241.45078738 C 12 4 3 2.735775087367 86.34147350 110.79440215 O 15 12 4 2.285528473168 116.39085043 70.88376132 O 14 13 12 2.249197768652 123.22074388 235.35599847 O 15 12 4 2.496503759333 122.77137983 244.93661261 O 14 13 12 2.568205482235 113.39636896 57.14537802 C 18 15 12 2.721594417676 119.58071433 9.97292585 C 19 14 13 2.702432604553 114.76634007 270.57295687 H 2 1 3 2.059310742857 120.07263438 179.60371304 H 3 1 2 1.923668263554 107.29447471 119.73733954 H 4 3 1 2.074013870696 110.29516131 152.69050056 H 4 3 1 2.065922114332 109.94961104 34.89572296 H 4 3 1 2.088042454335 112.77392764 273.88091629 H 5 1 2 2.082502990879 110.38057590 90.85782227 H 5 1 2 2.074439587325 111.63955271 330.65688754 H 5 1 2 2.078011603313 110.22014742 209.82844989 H 10 9 6 2.078698524387 111.68576918 326.28126556 H 10 9 6 2.070182782289 108.68713037 205.77984195 H 10 9 6 2.079587410389 110.43472975 87.48955017 H 11 9 6 2.075734439040 110.60876593 116.70311865 H 11 9 6 2.069690941725 110.97734277 356.00064518 H 11 9 6 2.078403191566 109.60311255 236.75729936 H 20 18 15 2.076559692717 109.83934029 277.76138249 H 20 18 15 2.068470571104 106.25912350 158.79887978 H 20 18 15 2.062983496527 110.74633713 39.53893833 H 21 19 14 2.082800460441 110.93305931 46.47056869 H 21 19 14 2.080360181284 110.18378990 285.01734007 H 21 19 14 2.070424812827 107.06124964 165.53502240 ************************************************************ * Program running with 16 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 /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 188 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 17766 Shell pairs after pre-screening ... 13333 Total number of primitive shell pairs ... 64604 Primitive shell pairs kept ... 30976 la=0 lb=0: 4299 shell pairs la=1 lb=0: 5006 shell pairs la=1 lb=1: 1499 shell pairs la=2 lb=0: 1518 shell pairs la=2 lb=1: 881 shell pairs la=2 lb=2: 130 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp... done ( 0.7 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1947.062437206665 Eh SHARK setup successfully completed in 2.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 30.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.698e-04 Time for diagonalization ... 0.042 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.067 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-12 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 ... 473284 Total number of batches ... 7418 Average number of points per batch ... 63 Average number of grid points per atom ... 11544 Time for grid setup = 9.354 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm ****Turning on KDIIS(Cayley)**** 0 -1426.5959704990 0.000000000000 0.00512805 0.00008407 0.0152277 0.012722634 1 -1426.5990847063 -0.003114207273 0.01276677 0.00016417 0.0137240 0.011478894 2 -1426.6038398902 -0.004755183845 0.01850032 0.00025868 0.0109947 0.009356493 3 -1426.6098254284 -0.005985538214 0.02853409 0.00039673 0.0065942 0.005632761 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -1426.61325063 -0.0034252066 0.000529 0.000529 0.000879 0.000012 5 -1426.61325447 -0.0000038344 0.000167 0.000515 0.000836 0.000011 6 -1426.61325196 0.0000025132 0.000355 0.000378 0.000674 0.000007 7 -1426.61325535 -0.0000033904 0.000045 0.000076 0.000239 0.000003 8 -1426.61325528 0.0000000657 0.000048 0.000049 0.000135 0.000002 9 -1426.61325543 -0.0000001446 0.000007 0.000018 0.000042 0.000001 10 -1426.61325542 0.0000000065 0.000011 0.000014 0.000026 0.000000 11 -1426.61325543 -0.0000000095 0.000002 0.000007 0.000013 0.000000 12 -1426.61325543 0.0000000005 0.000005 0.000006 0.000008 0.000000 13 -1426.61325543 -0.0000000008 0.000001 0.000003 0.000004 0.000000 14 -1426.61325543 0.0000000000 0.000001 0.000002 0.000002 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Total Energy : -1426.61325543 Eh -38820.12026 eV Last Energy change ... -1.8645e-11 Tolerance : 1.0000e-09 Last MAX-Density change ... 1.3259e-06 Tolerance : 1.0000e-08 **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.en.tmp) **** **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 2 min 10 sec Maximum memory used throughout the entire SCF-calculation: 180.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.074396586 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1426.687652014610 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ 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 ... 41 Basis set dimensions ... 398 Integral neglect threshold ... 1.0e-12 Integral primitive cutoff ... 1.0e-14 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) SHARK-RIJK-Gradient ... InCore (phase-1: 1.4 sec)(LinEq:( 11.8 sec)(2Indx: 0.1 sec)(phase-2:PHASE 2 DONE 2.6 sec) Exchange-correlation gradient ... done Dispersion correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.007617434 0.002178682 0.003175731 2 C : -0.000208473 0.000763576 0.002549112 3 N : -0.001438111 0.005599785 -0.008849240 4 C : 0.000152873 -0.001017963 0.007751801 5 C : -0.002263581 -0.001507937 -0.000130719 6 S : 0.002645154 -0.002891235 -0.000011948 7 O : 0.000466389 0.000073401 0.004740564 8 O : 0.000373995 0.000482119 -0.006293418 9 N : -0.011565581 -0.007129413 -0.010605192 10 C : 0.005135026 -0.001207454 0.005393591 11 C : 0.004609071 0.004727360 0.001786714 12 C : -0.022574988 -0.000977524 0.005198284 13 C : 0.002408844 0.002033558 -0.003289044 14 C : 0.007145892 -0.001581910 0.004221560 15 C : 0.030909933 -0.004129455 -0.014155087 16 O : 0.004218780 -0.006891110 0.005336098 17 O : -0.014638724 0.006520421 -0.002143502 18 O : -0.015855593 0.005298950 0.005499551 19 O : 0.004049785 -0.000155415 -0.000676727 20 C : 0.003634614 -0.003046483 -0.002238255 21 C : -0.000080648 0.000310731 0.002600010 22 H : -0.002512845 0.000996479 -0.000476548 23 H : -0.001572466 -0.004532542 0.001805552 24 H : 0.000570749 -0.002609759 0.000873140 25 H : -0.000677410 0.001566581 -0.000993856 26 H : 0.001462257 0.000069756 -0.002896433 27 H : 0.001349092 -0.000582414 -0.000840067 28 H : 0.000178803 0.001707134 -0.000448511 29 H : 0.001214548 0.000024365 0.000574845 30 H : -0.001618361 0.000021720 -0.000923980 31 H : -0.000236903 0.001756808 0.001533859 32 H : 0.000563025 0.000922312 -0.000529420 33 H : -0.001318192 -0.000288267 -0.000844544 34 H : 0.000508371 -0.001313738 0.000882846 35 H : -0.000632763 0.000335743 0.001156627 36 H : -0.001044315 0.000788030 -0.000737874 37 H : -0.000747726 -0.001239238 0.000027665 38 H : -0.001933057 0.004473196 0.003808708 39 H : 0.000998377 -0.000905489 -0.000602175 40 H : -0.000332234 0.000535208 -0.001156586 41 H : 0.001038955 0.000821429 -0.000073132 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000152836 -0.0000508747 0.0000014374 Norm of the cartesian gradient ... 0.0582031508 RMS gradient ... 0.0052480014 MAX gradient ... 0.0309099330 ------- TIMINGS ------- Total SCF gradient time ... 26.539 sec One electron gradient .... 0.260 sec ( 1.0%) RI-JK gradient .... 18.162 sec ( 68.4%) XC gradient .... 7.003 sec ( 26.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 239.6 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 .... 41 Number of internal coordinates .... 191 Current Energy .... -1426.687652015 Eh Current gradient norm .... 0.058203151 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 .... 0.869295009 Lowest eigenvalues of augmented Hessian: -0.013811326 0.000419386 0.000528949 0.001609681 0.001789967 Length of the computed step .... 0.568614358 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.013811 iter: 1 x= -0.022525 g= 26.775441 f(x)= 0.233322 iter: 2 x= -0.032742 g= 9.325801 f(x)= 0.095277 iter: 3 x= -0.040172 g= 4.205806 f(x)= 0.031251 iter: 4 x= -0.042385 g= 2.734597 f(x)= 0.006050 iter: 5 x= -0.042520 g= 2.444188 f(x)= 0.000330 iter: 6 x= -0.042520 g= 2.427967 f(x)= 0.000001 iter: 7 x= -0.042520 g= 2.427913 f(x)= 0.000000 iter: 8 x= -0.042520 g= 2.427913 f(x)= 0.000000 The output lambda is .... -0.042520 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0217072382 Transforming coordinates: Iter 0: RMS(Cart)= 0.0982863096 RMS(Int)= 0.0218243415 Iter 1: RMS(Cart)= 0.0039072775 RMS(Int)= 0.0044040733 Iter 2: RMS(Cart)= 0.0009895663 RMS(Int)= 0.0029176372 Iter 3: RMS(Cart)= 0.0007169669 RMS(Int)= 0.0020405127 Iter 4: RMS(Cart)= 0.0005419926 RMS(Int)= 0.0014444201 Iter 5: RMS(Cart)= 0.0003956897 RMS(Int)= 0.0010279398 Iter 6: RMS(Cart)= 0.0002903148 RMS(Int)= 0.0007335636 Iter 7: RMS(Cart)= 0.0002098540 RMS(Int)= 0.0005243483 Iter 8: RMS(Cart)= 0.0001521084 RMS(Int)= 0.0003751498 Iter 9: RMS(Cart)= 0.0001094531 RMS(Int)= 0.0002685473 Iter 10: RMS(Cart)= 0.0000788664 RMS(Int)= 0.0001923039 Iter 11: RMS(Cart)= 0.0000566264 RMS(Int)= 0.0001377332 Iter 12: RMS(Cart)= 0.0000406849 RMS(Int)= 0.0000986627 Iter 13: RMS(Cart)= 0.0000291811 RMS(Int)= 0.0000706806 Iter 14: RMS(Cart)= 0.0000209366 RMS(Int)= 0.0000506379 Iter 15: RMS(Cart)= 0.0000150089 RMS(Int)= 0.0000362799 Iter 16: RMS(Cart)= 0.0000107612 RMS(Int)= 0.0000259938 Iter 17: RMS(Cart)= 0.0000077125 RMS(Int)= 0.0000186243 Iter 18: RMS(Cart)= 0.0000055279 RMS(Int)= 0.0000133443 Iter 19: RMS(Cart)= 0.0000039613 RMS(Int)= 0.0000095613 Iter 20: RMS(Cart)= 0.0000028388 RMS(Int)= 0.0000068507 Iter 21: RMS(Cart)= 0.0000020342 RMS(Int)= 0.0000049086 Iter 22: RMS(Cart)= 0.0000014576 RMS(Int)= 0.0000035171 Iter 23: RMS(Cart)= 0.0000010445 RMS(Int)= 0.0000025201 Iter 24: RMS(Cart)= 0.0000007484 RMS(Int)= 0.0000018057 Iter 25: RMS(Cart)= 0.0000005363 RMS(Int)= 0.0000012938 Iter 26: RMS(Cart)= 0.0000003842 RMS(Int)= 0.0000009270 Iter 27: RMS(Cart)= 0.0000002753 RMS(Int)= 0.0000006642 Iter 28: RMS(Cart)= 0.0000001973 RMS(Int)= 0.0000004759 Iter 29: RMS(Cart)= 0.0000001414 RMS(Int)= 0.0000003410 Iter 30: RMS(Cart)= 0.0000001013 RMS(Int)= 0.0000002443 Iter 31: RMS(Cart)= 0.0000000726 RMS(Int)= 0.0000001751 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0135068114 0.0000002000 NO RMS gradient 0.0029537701 0.0000080000 NO MAX gradient 0.0161601559 0.0000300000 NO RMS step 0.0217072382 0.0001000000 NO MAX step 0.0887879206 0.0002000000 NO ........................................................ Max(Bonds) 0.0458 Max(Angles) 5.09 Max(Dihed) 3.53 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) 1.3372 -0.004614 -0.0011 1.3361 2. B(N 2,C 0) 1.4235 -0.002351 0.0004 1.4239 3. B(C 3,N 2) 1.4745 0.002143 -0.0043 1.4701 4. B(C 4,C 0) 1.5191 -0.000141 -0.0015 1.5177 5. B(S 5,C 1) 1.7651 -0.002204 0.0031 1.7682 6. B(O 6,S 5) 1.4603 -0.002271 -0.0021 1.4582 7. B(O 7,S 5) 1.4689 -0.003523 0.0006 1.4696 8. B(N 8,S 5) 1.7334 -0.000046 0.0001 1.7334 9. B(C 9,N 8) 1.4819 0.003112 -0.0048 1.4771 10. B(C 10,N 8) 1.4866 0.002742 -0.0040 1.4826 11. B(C 11,C 3) 3.3947 0.000560 0.0005 3.3952 12. B(C 12,C 11) 1.2112 -0.005709 -0.0058 1.2054 13. B(C 13,C 12) 1.4500 -0.003825 0.0036 1.4536 14. B(C 14,C 11) 1.4477 -0.006032 0.0104 1.4581 15. B(O 15,C 14) 1.2094 -0.004637 -0.0029 1.2065 16. B(O 16,C 13) 1.1902 -0.016160 0.0152 1.2054 17. B(O 17,C 14) 1.3211 -0.009917 0.0105 1.3316 18. B(O 18,C 13) 1.3590 -0.005060 0.0026 1.3616 19. B(C 19,O 17) 1.4402 0.001799 -0.0058 1.4344 20. B(C 20,O 18) 1.4301 -0.000229 -0.0026 1.4274 21. B(H 21,C 1) 1.0897 -0.001197 0.0000 1.0898 22. B(H 22,N 2) 1.0180 -0.001966 0.0011 1.0190 23. B(H 23,O 15) 2.9304 0.002880 -0.0118 2.9186 24. B(H 23,C 14) 2.9092 -0.002406 0.0180 2.9271 25. B(H 23,C 11) 3.1246 -0.000234 0.0028 3.1274 26. B(H 23,C 3) 1.0975 -0.001722 0.0024 1.0999 27. B(H 24,C 3) 1.0932 -0.002174 0.0019 1.0951 28. B(H 24,C 11) 2.6595 0.003437 -0.0048 2.6548 29. B(H 24,C 12) 2.6814 0.000632 -0.0002 2.6812 30. B(H 24,O 15) 3.4904 -0.006508 0.0123 3.5027 31. B(H 24,C 13) 3.3598 -0.002857 0.0079 3.3677 32. B(H 25,C 3) 1.1049 -0.001021 0.0006 1.1056 33. B(H 26,C 4) 1.1020 -0.001042 0.0005 1.1025 34. B(H 27,C 4) 1.0977 -0.001196 0.0006 1.0983 35. B(H 28,C 4) 1.0996 -0.001168 0.0005 1.1002 36. B(H 29,C 9) 1.1000 -0.001118 0.0007 1.1007 37. B(H 30,C 9) 1.0955 -0.001425 0.0009 1.0964 38. B(H 31,C 9) 1.1005 -0.001051 0.0004 1.1009 39. B(H 32,C 10) 1.0984 -0.001362 0.0009 1.0993 40. B(H 33,C 10) 1.0952 -0.001188 0.0006 1.0959 41. B(H 34,C 10) 1.0998 -0.001173 0.0006 1.1005 42. B(H 35,C 19) 1.0989 -0.001228 0.0006 1.0995 43. B(H 36,C 19) 1.0946 -0.001367 0.0008 1.0954 44. B(H 37,O 7) 3.3510 0.004618 -0.0458 3.3052 45. B(H 37,C 19) 1.0917 -0.001391 0.0019 1.0936 46. B(H 38,C 20) 1.1022 -0.001164 0.0006 1.1028 47. B(H 39,C 20) 1.1009 -0.001138 0.0005 1.1014 48. B(H 40,C 20) 1.0956 -0.001211 0.0005 1.0961 49. A(C 1,C 0,C 4) 118.76 -0.002602 0.75 119.51 50. A(C 1,C 0,N 2) 123.02 0.002800 -1.03 121.99 51. A(N 2,C 0,C 4) 118.22 -0.000189 0.28 118.50 52. A(S 5,C 1,H 21) 114.10 0.002480 -0.64 113.47 53. A(C 0,C 1,H 21) 120.07 -0.002533 0.76 120.83 54. A(C 0,C 1,S 5) 125.81 0.000066 -0.13 125.68 55. A(C 0,N 2,H 22) 107.29 0.000213 0.21 107.50 56. A(C 0,N 2,C 3) 112.54 -0.000272 0.34 112.88 57. A(C 3,N 2,H 22) 109.50 -0.000283 0.42 109.92 58. A(H 23,C 3,H 25) 108.28 0.000774 -0.22 108.06 59. A(N 2,C 3,C 11) 124.77 0.000755 -0.70 124.07 60. A(N 2,C 3,H 23) 110.30 -0.000872 0.42 110.71 61. A(H 23,C 3,H 24) 107.02 0.000545 -0.14 106.88 62. A(N 2,C 3,H 24) 109.95 0.001010 -0.81 109.14 63. A(C 11,C 3,H 25) 120.45 0.001838 -0.49 119.96 64. A(C 11,C 3,H 24) 40.48 0.000982 -0.27 40.21 65. A(H 24,C 3,H 25) 108.33 0.000840 -0.27 108.06 66. A(N 2,C 3,H 25) 112.77 -0.002139 0.98 113.75 67. A(C 11,C 3,H 23) 66.55 -0.000437 0.13 66.68 68. A(H 27,C 4,H 28) 108.64 0.000411 -0.05 108.59 69. A(C 0,C 4,H 28) 110.22 -0.000654 0.18 110.40 70. A(H 26,C 4,H 28) 107.80 0.000930 -0.37 107.43 71. A(H 26,C 4,H 27) 108.05 0.000511 -0.18 107.88 72. A(C 0,C 4,H 26) 110.38 -0.000025 0.01 110.39 73. A(C 0,C 4,H 27) 111.64 -0.001075 0.38 112.02 74. A(C 1,S 5,O 7) 107.91 0.001592 -0.38 107.53 75. A(O 7,S 5,N 8) 110.26 0.001071 -0.23 110.03 76. A(C 1,S 5,O 6) 112.61 0.000370 -0.01 112.60 77. A(O 6,S 5,N 8) 107.76 0.002163 -0.68 107.08 78. A(C 1,S 5,N 8) 98.47 -0.000406 -0.53 97.94 79. A(O 6,S 5,O 7) 118.06 -0.004085 1.37 119.43 80. A(C 9,N 8,C 10) 113.63 -0.000047 0.95 114.57 81. A(S 5,N 8,C 10) 110.43 -0.002418 1.23 111.66 82. A(S 5,N 8,C 9) 110.81 -0.001545 1.05 111.86 83. A(H 30,C 9,H 31) 107.99 0.000879 -0.40 107.59 84. A(H 29,C 9,H 31) 108.79 0.000259 -0.01 108.78 85. A(N 8,C 9,H 31) 110.43 -0.000493 0.17 110.60 86. A(H 29,C 9,H 30) 109.17 0.000197 -0.03 109.14 87. A(N 8,C 9,H 30) 108.69 0.000357 -0.14 108.55 88. A(N 8,C 9,H 29) 111.69 -0.001125 0.40 112.08 89. A(H 33,C 10,H 34) 108.03 0.000575 -0.25 107.78 90. A(H 32,C 10,H 34) 108.88 0.000301 -0.07 108.80 91. A(H 32,C 10,H 33) 108.68 0.000160 -0.06 108.61 92. A(N 8,C 10,H 33) 110.98 -0.000109 0.06 111.04 93. A(N 8,C 10,H 32) 110.61 -0.000384 0.18 110.79 94. A(N 8,C 10,H 34) 109.60 -0.000507 0.13 109.74 95. A(C 3,C 11,C 14) 86.34 -0.000614 0.46 86.80 96. A(C 12,C 11,C 14) 175.13 -0.004791 1.71 176.85 97. A(C 3,C 11,C 12) 92.80 -0.000656 0.18 92.98 98. L(C 11,C 12,C 13,C 3, 1) 180.88 0.001361 0.12 181.00 99. L(C 11,C 12,C 13,C 3, 2) 181.78 0.000326 0.01 181.79 100. A(O 16,C 13,O 18) 123.36 -0.001340 0.33 123.68 101. A(C 12,C 13,O 18) 113.40 0.003079 -0.78 112.61 102. A(C 12,C 13,O 16) 123.22 -0.001736 0.45 123.67 103. A(O 15,C 14,O 17) 120.57 -0.005689 0.92 121.49 104. A(C 11,C 14,O 17) 122.77 0.015174 -5.09 117.68 105. A(C 11,C 14,O 15) 116.39 -0.010008 4.52 120.91 106. A(C 14,O 17,C 19) 119.58 -0.008176 1.78 121.36 107. A(C 13,O 18,C 20) 114.77 -0.005668 1.37 116.13 108. A(H 36,C 19,H 37) 109.85 0.000433 -0.08 109.77 109. A(H 35,C 19,H 37) 110.06 0.000716 -0.14 109.92 110. A(O 17,C 19,H 37) 110.75 -0.001334 0.43 111.17 111. A(H 35,C 19,H 36) 110.01 0.000548 -0.15 109.87 112. A(O 17,C 19,H 36) 106.26 0.000743 -0.35 105.91 113. A(O 17,C 19,H 35) 109.84 -0.001109 0.28 110.12 114. A(O 18,C 20,H 40) 107.06 -0.000164 -0.10 106.96 115. A(H 38,C 20,H 39) 109.52 0.000297 -0.03 109.49 116. A(O 18,C 20,H 39) 110.18 -0.000820 0.23 110.42 117. A(O 18,C 20,H 38) 110.93 -0.000454 0.17 111.10 118. A(H 39,C 20,H 40) 109.90 0.000531 -0.11 109.79 119. A(H 38,C 20,H 40) 109.20 0.000621 -0.17 109.03 120. D(S 5,C 1,C 0,C 4) -178.11 -0.001218 1.63 -176.47 121. D(H 21,C 1,C 0,N 2) 179.60 0.000139 -0.83 178.78 122. D(H 21,C 1,C 0,C 4) 0.63 -0.000450 0.32 0.94 123. D(S 5,C 1,C 0,N 2) 0.87 -0.000629 0.49 1.36 124. D(C 3,N 2,C 0,C 4) 59.23 0.000180 0.54 59.77 125. D(C 3,N 2,C 0,C 1) -119.75 -0.000383 1.67 -118.08 126. D(H 22,N 2,C 0,C 4) -61.28 0.000554 -0.31 -61.59 127. D(H 22,N 2,C 0,C 1) 119.74 -0.000009 0.83 120.56 128. D(H 25,C 3,N 2,H 22) 33.12 -0.002974 2.43 35.54 129. D(H 25,C 3,N 2,C 0) -86.12 -0.002878 1.70 -84.42 130. D(H 24,C 3,N 2,H 22) 154.13 -0.002632 2.20 156.33 131. D(C 11,C 3,N 2,H 22) -163.02 -0.000944 1.48 -161.54 132. D(H 24,C 3,N 2,C 0) 34.90 -0.002536 1.48 36.37 133. D(C 11,C 3,N 2,C 0) 77.75 -0.000848 0.75 78.50 134. D(H 23,C 3,N 2,C 0) 152.69 -0.001780 1.07 153.76 135. D(H 23,C 3,N 2,H 22) -88.07 -0.001876 1.79 -86.28 136. D(H 28,C 4,C 0,N 2) 30.80 -0.000650 1.29 32.09 137. D(H 27,C 4,C 0,N 2) 151.63 -0.001292 1.59 153.22 138. D(H 27,C 4,C 0,C 1) -29.34 -0.000699 0.46 -28.88 139. D(H 26,C 4,C 0,N 2) -88.17 -0.001374 1.63 -86.54 140. D(H 28,C 4,C 0,C 1) -150.17 -0.000057 0.16 -150.01 141. D(H 26,C 4,C 0,C 1) 90.86 -0.000781 0.50 91.36 142. D(N 8,S 5,C 1,H 21) 30.92 -0.000693 0.37 31.29 143. D(O 7,S 5,C 1,H 21) -83.67 -0.002191 0.90 -82.76 144. D(O 7,S 5,C 1,C 0) 95.13 -0.001516 -0.39 94.74 145. D(O 6,S 5,C 1,H 21) 144.26 0.001681 -0.66 143.60 146. D(N 8,S 5,C 1,C 0) -150.28 -0.000018 -0.92 -151.20 147. D(O 6,S 5,C 1,C 0) -36.94 0.002355 -1.96 -38.90 148. D(C 9,N 8,S 5,O 7) 31.16 0.000047 0.57 31.73 149. D(C 9,N 8,S 5,O 6) 161.31 -0.002821 1.73 163.03 150. D(C 9,N 8,S 5,C 1) -81.57 -0.001874 1.26 -80.31 151. D(C 10,N 8,S 5,O 7) -95.64 0.003089 -2.13 -97.77 152. D(C 10,N 8,S 5,O 6) 34.50 0.000221 -0.98 33.53 153. D(C 10,N 8,S 5,C 1) 151.63 0.001168 -1.44 150.18 154. D(H 31,C 9,N 8,C 10) -147.49 -0.001708 0.53 -146.96 155. D(H 31,C 9,N 8,S 5) 87.49 0.002796 -2.39 85.10 156. D(H 30,C 9,N 8,C 10) -29.20 -0.000711 0.06 -29.14 157. D(H 30,C 9,N 8,S 5) -154.22 0.003792 -2.86 -157.08 158. D(H 29,C 9,N 8,C 10) 91.30 -0.000935 0.18 91.48 159. D(H 29,C 9,N 8,S 5) -33.72 0.003568 -2.74 -36.46 160. D(H 34,C 10,N 8,C 9) 111.53 0.002624 -2.19 109.34 161. D(H 34,C 10,N 8,S 5) -123.24 -0.001402 0.61 -122.63 162. D(H 33,C 10,N 8,C 9) -129.22 0.002945 -2.38 -131.60 163. D(H 33,C 10,N 8,S 5) -4.00 -0.001081 0.43 -3.57 164. D(H 32,C 10,N 8,C 9) -8.52 0.002817 -2.30 -10.82 165. D(H 32,C 10,N 8,S 5) 116.70 -0.001208 0.51 117.21 166. D(C 14,C 11,C 3,H 25) -86.50 -0.004504 2.41 -84.09 167. D(C 14,C 11,C 3,H 24) -169.21 -0.004360 2.44 -166.77 168. D(C 14,C 11,C 3,H 23) 11.64 -0.004449 2.38 14.02 169. D(C 14,C 11,C 3,N 2) 110.79 -0.006073 3.26 114.05 170. D(C 12,C 11,C 3,H 25) 98.30 0.000143 0.79 99.09 171. D(C 12,C 11,C 3,H 24) 15.59 0.000287 0.82 16.40 172. D(C 12,C 11,C 3,H 23) -163.56 0.000198 0.76 -162.80 173. D(C 12,C 11,C 3,N 2) -64.41 -0.001425 1.64 -62.77 174. D(O 18,C 13,C 11,C 3) -61.66 -0.002502 3.53 -58.13 175. D(O 18,C 13,C 11,C 14) -146.09 -0.001065 0.71 -145.38 176. D(O 16,C 13,C 11,C 3) 117.32 -0.001795 3.11 120.43 177. D(O 16,C 13,C 11,C 14) 32.89 -0.000359 0.29 33.18 178. D(O 17,C 14,C 11,C 3) -115.06 0.001726 0.25 -114.82 179. D(O 17,C 14,C 11,C 12) -35.08 -0.003216 2.31 -32.76 180. D(O 15,C 14,C 11,C 3) 70.88 0.007911 -3.12 67.76 181. D(O 15,C 14,C 11,C 12) 150.87 0.002968 -1.05 149.82 182. D(C 19,O 17,C 14,C 11) 9.97 0.004505 -2.78 7.19 183. D(C 19,O 17,C 14,O 15) -176.22 -0.002106 0.99 -175.22 184. D(C 20,O 18,C 13,O 16) 92.37 -0.001323 1.76 94.12 185. D(C 20,O 18,C 13,C 12) -89.43 -0.001244 1.24 -88.19 186. D(H 37,C 19,O 17,C 14) 39.54 -0.001045 0.89 40.43 187. D(H 36,C 19,O 17,C 14) 158.80 -0.000810 0.82 159.62 188. D(H 35,C 19,O 17,C 14) -82.24 -0.000323 0.61 -81.63 189. D(H 40,C 20,O 18,C 13) 165.54 -0.000879 1.05 166.59 190. D(H 39,C 20,O 18,C 13) -74.98 -0.000797 1.00 -73.98 191. D(H 38,C 20,O 18,C 13) 46.47 -0.001275 1.23 47.70 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.244126 0.022542 -0.058369 C 0.973978 -0.527175 -0.052186 N -0.441795 1.430422 0.029652 C -1.196836 1.828372 1.227226 C -1.466347 -0.875521 -0.112819 S 2.503274 0.347656 0.095843 O 2.502529 1.606479 -0.640173 O 2.882278 0.340536 1.515354 N 3.499690 -0.759942 -0.790267 C 3.902756 -1.915061 0.037368 C 4.623466 -0.063710 -1.461365 C 0.140281 2.052884 4.341098 C 0.404059 0.875944 4.382010 C 0.689799 -0.549022 4.462645 C -0.109948 3.486972 4.249271 O -1.236703 3.916857 4.228140 O 1.796983 -1.001036 4.613557 O 0.943630 4.301603 4.239176 O -0.423527 -1.316182 4.301534 C 2.282412 3.793016 4.163033 C -1.164836 -1.605197 5.486669 H 1.097372 -1.608835 -0.100821 H -0.943256 1.721504 -0.808322 H -0.948705 2.858314 1.520730 H -0.912162 1.182846 2.063797 H -2.293361 1.763617 1.101816 H -1.811147 -1.117155 0.906079 H -1.259735 -1.821122 -0.631943 H -2.293845 -0.365973 -0.628565 H 4.092029 -1.628730 1.083166 H 4.816226 -2.347099 -0.387958 H 3.125868 -2.694825 0.018579 H 5.589162 -0.415662 -1.071448 H 4.560107 1.020119 -1.312194 H 4.586638 -0.256692 -2.544173 H 2.624164 3.476740 5.159082 H 2.899384 4.623918 3.804178 H 2.347006 2.955407 3.463744 H -1.333650 -0.692329 6.081898 H -0.634147 -2.350632 6.099605 H -2.133044 -2.008145 5.167922 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.000 -0.461331 0.042598 -0.110302 1 C 6.0000 0 12.000 1.840551 -0.996216 -0.098617 2 N 7.0000 0 14.003 -0.834872 2.703106 0.056035 3 C 6.0000 0 12.000 -2.261693 3.455122 2.319122 4 C 6.0000 0 12.000 -2.770994 -1.654494 -0.213198 5 S 16.0000 0 31.972 4.730502 0.656974 0.181117 6 O 8.0000 0 15.995 4.729095 3.035805 -1.209751 7 O 8.0000 0 15.995 5.446716 0.643521 2.863603 8 N 7.0000 0 14.003 6.613455 -1.436083 -1.493388 9 C 6.0000 0 12.000 7.375140 -3.618941 0.070615 10 C 6.0000 0 12.000 8.737085 -0.120395 -2.761580 11 C 6.0000 0 12.000 0.265093 3.879389 8.203486 12 C 6.0000 0 12.000 0.763561 1.655295 8.280798 13 C 6.0000 0 12.000 1.303532 -1.037502 8.433176 14 C 6.0000 0 12.000 -0.207771 6.589422 8.029959 15 O 8.0000 0 15.995 -2.337030 7.401787 7.990027 16 O 8.0000 0 15.995 3.395806 -1.891683 8.718359 17 O 8.0000 0 15.995 1.783203 8.128851 8.010882 18 O 8.0000 0 15.995 -0.800351 -2.487224 8.128722 19 C 6.0000 0 12.000 4.313134 7.167761 7.866991 20 C 6.0000 0 12.000 -2.201221 -3.033383 10.368301 21 H 1.0000 0 1.008 2.073733 -3.040257 -0.190524 22 H 1.0000 0 1.008 -1.782496 3.253171 -1.527507 23 H 1.0000 0 1.008 -1.792792 5.401431 2.873763 24 H 1.0000 0 1.008 -1.723736 2.235256 3.900011 25 H 1.0000 0 1.008 -4.333824 3.332754 2.082130 26 H 1.0000 0 1.008 -3.422572 -2.111117 1.712241 27 H 1.0000 0 1.008 -2.380554 -3.441421 -1.194199 28 H 1.0000 0 1.008 -4.334739 -0.691588 -1.187815 29 H 1.0000 0 1.008 7.732815 -3.077854 2.046888 30 H 1.0000 0 1.008 9.101349 -4.435374 -0.733134 31 H 1.0000 0 1.008 5.907034 -5.092481 0.035109 32 H 1.0000 0 1.008 10.561985 -0.785488 -2.024742 33 H 1.0000 0 1.008 8.617353 1.927745 -2.479688 34 H 1.0000 0 1.008 8.667489 -0.485078 -4.807790 35 H 1.0000 0 1.008 4.958952 6.570086 9.749252 36 H 1.0000 0 1.008 5.479042 8.737938 7.188854 37 H 1.0000 0 1.008 4.435199 5.584910 6.545528 38 H 1.0000 0 1.008 -2.520233 -1.308312 11.493121 39 H 1.0000 0 1.008 -1.198365 -4.442052 11.526583 40 H 1.0000 0 1.008 -4.030868 -3.794844 9.765958 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.336414106182 0.00000000 0.00000000 N 1 2 0 1.424411217256 122.19246578 0.00000000 C 3 1 2 1.470589693417 112.89463658 241.81230477 C 1 2 3 1.517664492135 119.39297508 182.14434196 S 2 1 3 1.768046577717 125.82046478 1.37943737 O 6 2 1 1.458203062690 112.60932389 321.14226223 O 6 2 1 1.469253158570 107.55469321 94.82772990 N 6 2 1 1.733438427602 97.94612467 208.83633126 C 9 6 2 1.477072070788 111.72285841 279.70940182 C 9 6 2 1.482560462328 111.53327937 150.18963914 C 4 3 1 3.396245636550 124.22136713 78.53330675 C 12 4 3 1.206830605059 93.01889807 297.25452647 C 13 12 4 1.455568427560 178.21384397 249.84811997 C 12 4 3 1.458647710358 86.54495120 114.07954804 O 15 12 4 1.206161537382 120.78142096 67.40811042 O 14 13 12 1.205382161224 123.66688248 230.15028168 O 15 12 4 1.331822631970 117.78374652 245.01341149 O 14 13 12 1.361612004950 112.61319939 52.33435250 C 18 15 12 1.434153191372 121.46401171 7.15372131 C 19 14 13 1.427449274522 116.13356516 271.87414257 H 2 1 3 1.089761363964 120.74909675 178.77970157 H 3 1 2 1.019015803100 107.44614113 120.52967222 H 4 3 1 1.099315787486 110.79723610 153.85234683 H 4 3 1 1.094346134909 109.22907134 36.41135715 H 4 3 1 1.105571016961 113.64074881 275.66254178 H 5 1 2 1.102464600378 110.38996672 91.37783246 H 5 1 2 1.098334825558 112.01916305 331.14206992 H 5 1 2 1.100175059792 110.39460488 210.00513542 H 10 9 6 1.100683661771 112.07799000 323.51924938 H 10 9 6 1.096351373991 108.55185885 202.90227802 H 10 9 6 1.100881596977 110.59654404 85.08238142 H 11 9 6 1.099306138702 110.79113068 117.23092757 H 11 9 6 1.095879701360 111.03940963 356.44660162 H 11 9 6 1.100486716460 109.73506603 237.39099143 H 20 18 15 1.099517859486 110.12451149 278.36522840 H 20 18 15 1.095367254204 105.91367926 159.62006745 H 20 18 15 1.093052805855 111.15437533 40.43383906 H 21 19 14 1.102780169228 111.10169330 47.70221510 H 21 19 14 1.101360813140 110.41735952 286.01705763 H 21 19 14 1.096080291530 106.96160350 166.58952886 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.525456662193 0.00000000 0.00000000 N 1 2 0 2.691747102698 122.19246578 0.00000000 C 3 1 2 2.779011775926 112.89463658 241.81230477 C 1 2 3 2.867970253313 119.39297508 182.14434196 S 2 1 3 3.341123823902 125.82046478 1.37943737 O 6 2 1 2.755604436128 112.60932389 321.14226223 O 6 2 1 2.776486091096 107.55469321 94.82772990 N 6 2 1 3.275723898182 97.94612467 208.83633126 C 9 6 2 2.791261693852 111.72285841 279.70940182 C 9 6 2 2.801633250780 111.53327937 150.18963914 C 4 3 1 6.417974136605 124.22136713 78.53330675 C 12 4 3 2.280579333596 93.01889807 297.25452647 C 13 12 4 2.750625697270 178.21384397 249.84811997 C 12 4 3 2.756444698448 86.54495120 114.07954804 O 15 12 4 2.279314978922 120.78142096 67.40811042 O 14 13 12 2.277842171428 123.66688248 230.15028168 O 15 12 4 2.516780033381 117.78374652 245.01341149 O 14 13 12 2.573073790015 112.61319939 52.33435250 C 18 15 12 2.710156765782 121.46401171 7.15372131 C 19 14 13 2.697488198912 116.13356516 271.87414257 H 2 1 3 2.059350529220 120.74909675 178.77970157 H 3 1 2 1.925660793998 107.44614113 120.52967222 H 4 3 1 2.077405773045 110.79723610 153.85234683 H 4 3 1 2.068014490693 109.22907134 36.41135715 H 4 3 1 2.089226443658 113.64074881 275.66254178 H 5 1 2 2.083356167058 110.38996672 91.37783246 H 5 1 2 2.075552023653 112.01916305 331.14206992 H 5 1 2 2.079029562378 110.39460488 210.00513542 H 10 9 6 2.079990680829 112.07799000 323.51924938 H 10 9 6 2.071803843390 108.55185885 202.90227802 H 10 9 6 2.080364724160 110.59654404 85.08238142 H 11 9 6 2.077387539485 110.79113068 117.23092757 H 11 9 6 2.070912511294 111.03940963 356.44660162 H 11 9 6 2.079618508128 109.73506603 237.39099143 H 20 18 15 2.077787633783 110.12451149 278.36522840 H 20 18 15 2.069944126511 105.91367926 159.62006745 H 20 18 15 2.065570452980 111.15437533 40.43383906 H 21 19 14 2.083952505760 111.10169330 47.70221510 H 21 19 14 2.081270311467 110.41735952 286.01705763 H 21 19 14 2.071291571779 106.96160350 166.58952886 ************************************************************ * Program running with 16 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 /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 188 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 17766 Shell pairs after pre-screening ... 13401 Total number of primitive shell pairs ... 64604 Primitive shell pairs kept ... 31151 la=0 lb=0: 4322 shell pairs la=1 lb=0: 5025 shell pairs la=1 lb=1: 1510 shell pairs la=2 lb=0: 1525 shell pairs la=2 lb=1: 888 shell pairs la=2 lb=2: 131 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp... done ( 0.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1955.644764640916 Eh SHARK setup successfully completed in 2.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 30.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.670e-04 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.019 sec Total time needed ... 0.059 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-12 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 ... 473159 Total number of batches ... 7414 Average number of points per batch ... 63 Average number of grid points per atom ... 11540 Time for grid setup = 6.997 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm ****Turning on KDIIS(Cayley)**** 0 -1426.6084038720 0.000000000000 0.00282527 0.00006521 0.0111126 0.010075315 1 -1426.6103523477 -0.001948475659 0.00773068 0.00012462 0.0100110 0.009082167 2 -1426.6133100006 -0.002957652888 0.01192872 0.00020020 0.0080220 0.007419706 3 -1426.6170643341 -0.003754333523 0.01854283 0.00030619 0.0048038 0.004470168 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -1426.61921407 -0.0021497336 0.000234 0.000234 0.000568 0.000008 5 -1426.61921567 -0.0000015995 0.000149 0.000656 0.000741 0.000008 6 -1426.61921367 0.0000019973 0.000357 0.000462 0.000565 0.000006 7 -1426.61921618 -0.0000025114 0.000023 0.000047 0.000159 0.000002 8 -1426.61921615 0.0000000337 0.000029 0.000042 0.000085 0.000001 9 -1426.61921622 -0.0000000678 0.000012 0.000047 0.000059 0.000001 10 -1426.61921621 0.0000000089 0.000021 0.000031 0.000042 0.000000 11 -1426.61921622 -0.0000000126 0.000001 0.000004 0.000009 0.000000 12 -1426.61921622 0.0000000003 0.000002 0.000003 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Total Energy : -1426.61921622 Eh -38820.28246 eV Last Energy change ... -3.8904e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 2.0830e-06 Tolerance : 1.0000e-08 **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.en.tmp) **** **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 1 min 52 sec Maximum memory used throughout the entire SCF-calculation: 177.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.074865342 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1426.694081561679 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ 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 ... 41 Basis set dimensions ... 398 Integral neglect threshold ... 1.0e-12 Integral primitive cutoff ... 1.0e-14 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) SHARK-RIJK-Gradient ... InCore (phase-1: 1.7 sec)(LinEq:( 11.7 sec)(2Indx: 0.1 sec)(phase-2:PHASE 2 DONE 2.5 sec) Exchange-correlation gradient ... done Dispersion correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.007073584 0.000928628 0.001377663 2 C : -0.001175406 0.001466410 0.001509870 3 N : -0.000127664 0.004511995 -0.005833687 4 C : -0.000088522 -0.000456723 0.004119565 5 C : -0.001415224 -0.001011709 0.000554892 6 S : 0.001884666 0.004376278 0.003051760 7 O : -0.000176066 -0.003162169 0.002709250 8 O : 0.000625465 -0.001845901 -0.005424252 9 N : -0.008983165 -0.007176627 -0.009548654 10 C : 0.003495107 -0.001179826 0.004885100 11 C : 0.004023449 0.003884364 0.001437904 12 C : -0.005783548 -0.013100211 0.002086011 13 C : -0.002745314 0.014362705 -0.003762547 14 C : -0.011809706 0.004907860 0.001628409 15 C : 0.009583608 -0.000961611 -0.005622830 16 O : 0.000071934 -0.000997691 0.001832542 17 O : 0.011907816 -0.004224841 0.000855980 18 O : -0.003677744 -0.000346840 0.003038162 19 O : -0.000967628 0.000162053 0.000782357 20 C : 0.002489997 -0.001639168 -0.001656332 21 C : 0.000163236 -0.000463015 0.001064858 22 H : -0.001311940 0.000972494 -0.000320635 23 H : -0.001708406 -0.004281451 0.000968789 24 H : 0.000293076 -0.001605705 0.001819740 25 H : -0.000206364 0.000893424 -0.001081805 26 H : 0.001203615 0.000400482 -0.001634265 27 H : 0.000691326 -0.000784381 -0.000849105 28 H : -0.000230367 0.001234712 -0.000457335 29 H : 0.000755401 -0.000112516 0.000804979 30 H : -0.001286825 -0.000208995 -0.000801415 31 H : -0.000140994 0.001353166 0.001141709 32 H : 0.000684828 0.000619375 -0.000769623 33 H : -0.000963967 -0.000287818 -0.000979637 34 H : 0.000735775 -0.000851631 0.000513871 35 H : -0.000698448 0.000555682 0.000972244 36 H : -0.000800136 0.000790328 -0.000574190 37 H : -0.000761022 -0.000826504 -0.000089578 38 H : -0.001612048 0.003725910 0.003312028 39 H : 0.000664454 -0.000774783 -0.000298942 40 H : -0.000374263 0.000341989 -0.000783039 41 H : 0.000697429 0.000812263 0.000020188 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000304001 -0.0000156473 -0.0000029368 Norm of the cartesian gradient ... 0.0390925607 RMS gradient ... 0.0035248575 MAX gradient ... 0.0143627045 ------- TIMINGS ------- Total SCF gradient time ... 26.389 sec One electron gradient .... 0.304 sec ( 1.2%) RI-JK gradient .... 18.187 sec ( 68.9%) XC gradient .... 7.276 sec ( 27.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 239.7 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 .... 41 Number of internal coordinates .... 191 Current Energy .... -1426.694081562 Eh Current gradient norm .... 0.039092561 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 .... 0.816971232 Lowest eigenvalues of augmented Hessian: -0.010672700 0.000386363 0.000516898 0.001616309 0.001790970 Length of the computed step .... 0.705873601 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.010673 iter: 1 x= -0.017329 g= 61.333715 f(x)= 0.408258 iter: 2 x= -0.025419 g= 20.804751 f(x)= 0.168319 iter: 3 x= -0.032388 g= 8.556413 f(x)= 0.059625 iter: 4 x= -0.035464 g= 4.807857 f(x)= 0.014791 iter: 5 x= -0.035859 g= 3.863658 f(x)= 0.001526 iter: 6 x= -0.035865 g= 3.761576 f(x)= 0.000020 iter: 7 x= -0.035865 g= 3.760208 f(x)= 0.000000 iter: 8 x= -0.035865 g= 3.760208 f(x)= 0.000000 The output lambda is .... -0.035865 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0217072382 Transforming coordinates: Iter 0: RMS(Cart)= 0.1749767805 RMS(Int)= 0.0212927679 Iter 1: RMS(Cart)= 0.0099518740 RMS(Int)= 0.0062277860 Iter 2: RMS(Cart)= 0.0011715067 RMS(Int)= 0.0060640859 Iter 3: RMS(Cart)= 0.0012452769 RMS(Int)= 0.0064209416 Iter 4: RMS(Cart)= 0.0013366844 RMS(Int)= 0.0068018516 Iter 5: RMS(Cart)= 0.0014361855 RMS(Int)= 0.0071990662 Iter 6: RMS(Cart)= 0.0015222972 RMS(Int)= 0.0076168819 Iter 7: RMS(Cart)= 0.0016178801 RMS(Int)= 0.0080557817 Iter 8: RMS(Cart)= 0.0017114955 RMS(Int)= 0.0085188880 Iter 9: RMS(Cart)= 0.0018132120 RMS(Int)= 0.0090061829 Iter 10: RMS(Cart)= 0.0019160550 RMS(Int)= 0.0095206134 Iter 11: RMS(Cart)= 0.0020277244 RMS(Int)= 0.0100616719 Iter 12: RMS(Cart)= 0.0021412368 RMS(Int)= 0.0106325688 Iter 13: RMS(Cart)= 0.0022648094 RMS(Int)= 0.0112323188 Iter 14: RMS(Cart)= 0.0023901387 RMS(Int)= 0.0118645347 Iter 15: RMS(Cart)= 0.0025269738 RMS(Int)= 0.0125276780 Iter 16: RMS(Cart)= 0.0026650826 RMS(Int)= 0.0132258087 Iter 17: RMS(Cart)= 0.0028163100 RMS(Int)= 0.0139567078 Iter 18: RMS(Cart)= 0.0029680066 RMS(Int)= 0.0147248905 Iter 19: RMS(Cart)= 0.0031345980 RMS(Int)= 0.0155272965 Iter 20: RMS(Cart)= 0.0033005064 RMS(Int)= 0.0163688744 Iter 21: RMS(Cart)= 0.0034832396 RMS(Int)= 0.0172455429 Iter 22: RMS(Cart)= 0.0036637302 RMS(Int)= 0.0181626234 Iter 23: RMS(Cart)= 0.0038631034 RMS(Int)= 0.0191148297 Iter 24: RMS(Cart)= 0.0040581975 RMS(Int)= 0.0201077460 Iter 25: RMS(Cart)= 0.0042743121 RMS(Int)= 0.0211347167 Iter 26: RMS(Cart)= 0.0044835701 RMS(Int)= 0.0222014178 Iter 27: RMS(Cart)= 0.0047159940 RMS(Int)= 0.0232997127 Iter 28: RMS(Cart)= 0.0049383985 RMS(Int)= 0.0244351319 Iter 29: RMS(Cart)= 0.0051860227 RMS(Int)= 0.0255980445 Iter 30: RMS(Cart)= 0.0054198748 RMS(Int)= 0.0267935353 Iter 31: RMS(Cart)= 0.0056807855 RMS(Int)= 0.0280106151 Iter 32: RMS(Cart)= 0.0059236368 RMS(Int)= 0.0292535789 Iter 33: RMS(Cart)= 0.0061950314 RMS(Int)= 0.0305104130 Iter 34: RMS(Cart)= 0.0064436792 RMS(Int)= 0.0317842691 Iter 35: RMS(Cart)= 0.0067218618 RMS(Int)= 0.0330626681 Iter 36: RMS(Cart)= 0.0069724356 RMS(Int)= 0.0343473072 Iter 37: RMS(Cart)= 0.0072529232 RMS(Int)= 0.0356260129 Iter 38: RMS(Cart)= 0.0075010756 RMS(Int)= 0.0368988151 Iter 39: RMS(Cart)= 0.0077788336 RMS(Int)= 0.0381547581 Iter 40: RMS(Cart)= 0.0080200319 RMS(Int)= 0.0393921412 Iter 41: RMS(Cart)= 0.0082898288 RMS(Int)= 0.0406021511 Iter 42: RMS(Cart)= 0.0085197136 RMS(Int)= 0.0417814651 Iter 43: RMS(Cart)= 0.0084585802 RMS(Int)= 0.0415012028 Iter 44: RMS(Cart)= 0.0083990167 RMS(Int)= 0.0412261864 Iter 45: RMS(Cart)= 0.0084522728 RMS(Int)= 0.0414600463 Iter 46: RMS(Cart)= 0.0084964806 RMS(Int)= 0.0416871120 Iter 47: RMS(Cart)= 0.0084495821 RMS(Int)= 0.0414930898 Iter 48: RMS(Cart)= 0.0084110173 RMS(Int)= 0.0413040652 Iter 49: RMS(Cart)= 0.0084489694 RMS(Int)= 0.0414655257 Iter 50: RMS(Cart)= 0.0084803948 RMS(Int)= 0.0416227431 Iter 51: RMS(Cart)= 0.0084484198 RMS(Int)= 0.0414884962 Iter 52: RMS(Cart)= 0.0084220513 RMS(Int)= 0.0413577875 Iter 53: RMS(Cart)= 0.0084484820 RMS(Int)= 0.0414694368 Iter 54: RMS(Cart)= 0.0084703255 RMS(Int)= 0.0415781620 Iter 55: RMS(Cart)= 0.0084482828 RMS(Int)= 0.0414853112 Iter 56: RMS(Cart)= 0.0084300859 RMS(Int)= 0.0413949050 Iter 57: RMS(Cart)= 0.0084483932 RMS(Int)= 0.0414721223 Iter 58: RMS(Cart)= 0.0084635152 RMS(Int)= 0.0415473148 Iter 59: RMS(Cart)= 0.0084482807 RMS(Int)= 0.0414830975 Iter 60: RMS(Cart)= 0.0084357008 RMS(Int)= 0.0414205691 Iter 61: RMS(Cart)= 0.0084483665 RMS(Int)= 0.0414739740 Iter 62: RMS(Cart)= 0.0084588271 RMS(Int)= 0.0415259775 Iter 63: RMS(Cart)= 0.0084482922 RMS(Int)= 0.0414815637 Iter 64: RMS(Cart)= 0.0084395924 RMS(Int)= 0.0414383175 Iter 65: RMS(Cart)= 0.0084483529 RMS(Int)= 0.0414752533 Iter 66: RMS(Cart)= 0.0084555879 RMS(Int)= 0.0415112195 Iter 67: RMS(Cart)= 0.0084483020 RMS(Int)= 0.0414805022 Iter 68: RMS(Cart)= 0.0084422852 RMS(Int)= 0.0414505922 Iter 69: RMS(Cart)= 0.0084483442 RMS(Int)= 0.0414761377 Iter 70: RMS(Cart)= 0.0084533481 RMS(Int)= 0.0415010124 Iter 71: RMS(Cart)= 0.0084483091 RMS(Int)= 0.0414797678 Iter 72: RMS(Cart)= 0.0084441477 RMS(Int)= 0.0414590814 Iter 73: RMS(Cart)= 0.0084483382 RMS(Int)= 0.0414767491 Iter 74: RMS(Cart)= 0.0084517990 RMS(Int)= 0.0414939529 Iter 75: RMS(Cart)= 0.0084483140 RMS(Int)= 0.0414792598 Iter 76: RMS(Cart)= 0.0084454359 RMS(Int)= 0.0414649527 Iter 77: RMS(Cart)= 0.0084483341 RMS(Int)= 0.0414771720 Iter 78: RMS(Cart)= 0.0084507277 RMS(Int)= 0.0414890704 Iter 79: RMS(Cart)= 0.0084483174 RMS(Int)= 0.0414789084 Iter 80: RMS(Cart)= 0.0084463268 RMS(Int)= 0.0414690133 Iter 81: RMS(Cart)= 0.0084483313 RMS(Int)= 0.0414774644 Iter 82: RMS(Cart)= 0.0084499867 RMS(Int)= 0.0414856935 Iter 83: RMS(Cart)= 0.0084483197 RMS(Int)= 0.0414786653 Iter 84: RMS(Cart)= 0.0084469430 RMS(Int)= 0.0414718217 Iter 85: RMS(Cart)= 0.0084483294 RMS(Int)= 0.0414776666 Iter 86: RMS(Cart)= 0.0084494743 RMS(Int)= 0.0414833580 Iter 87: RMS(Cart)= 0.0084483213 RMS(Int)= 0.0414784972 Iter 88: RMS(Cart)= 0.0084473692 RMS(Int)= 0.0414737640 Iter 89: RMS(Cart)= 0.0084483280 RMS(Int)= 0.0414778065 Iter 90: RMS(Cart)= 0.0084491198 RMS(Int)= 0.0414817427 Iter 91: RMS(Cart)= 0.0084483225 RMS(Int)= 0.0414783809 Iter 92: RMS(Cart)= 0.0084476639 RMS(Int)= 0.0414751074 Iter 93: RMS(Cart)= 0.0084483271 RMS(Int)= 0.0414779032 Iter 94: RMS(Cart)= 0.0084488747 RMS(Int)= 0.0414806256 Iter 95: RMS(Cart)= 0.0084483232 RMS(Int)= 0.0414783005 Iter 96: RMS(Cart)= 0.0084478678 RMS(Int)= 0.0414760364 Iter 97: RMS(Cart)= 0.0084483264 RMS(Int)= 0.0414779701 Iter 98: RMS(Cart)= 0.0084487052 RMS(Int)= 0.0414798529 Iter 99: RMS(Cart)= 0.0084483238 RMS(Int)= 0.0414782448 RMS(Cart) too big - taking linear step, building new B-matrix and trying again Initial RMS(Int)= 0.0041860089 Transforming coordinates: Iter 0: RMS(Cart)= 0.0102287983 RMS(Int)= 0.0037969209 Iter 1: RMS(Cart)= 0.0002814719 RMS(Int)= 0.0001863459 Iter 2: RMS(Cart)= 0.0001395074 RMS(Int)= 0.0000269001 Iter 3: RMS(Cart)= 0.0000689147 RMS(Int)= 0.0000090476 Iter 4: RMS(Cart)= 0.0000341378 RMS(Int)= 0.0000041693 Iter 5: RMS(Cart)= 0.0000169187 RMS(Int)= 0.0000020427 Iter 6: RMS(Cart)= 0.0000083856 RMS(Int)= 0.0000010113 Iter 7: RMS(Cart)= 0.0000041563 RMS(Int)= 0.0000005014 Iter 8: RMS(Cart)= 0.0000020600 RMS(Int)= 0.0000002486 Iter 9: RMS(Cart)= 0.0000010210 RMS(Int)= 0.0000001232 Iter 10: RMS(Cart)= 0.0000005061 RMS(Int)= 0.0000000611 Iter 11: RMS(Cart)= 0.0000002508 RMS(Int)= 0.0000000303 Iter 12: RMS(Cart)= 0.0000001243 RMS(Int)= 0.0000000150 Iter 13: RMS(Cart)= 0.0000000616 RMS(Int)= 0.0000000074 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0064295471 0.0000002000 NO RMS gradient 0.0020338616 0.0000080000 NO MAX gradient 0.0142572639 0.0000300000 NO RMS step 0.0217072382 0.0001000000 NO MAX step 0.0956305071 0.0002000000 NO ........................................................ Max(Bonds) 0.0506 Max(Angles) 2.02 Max(Dihed) 4.25 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) 1.3364 -0.004261 0.0035 1.3399 2. B(N 2,C 0) 1.4244 -0.001613 0.0012 1.4256 3. B(C 3,N 2) 1.4706 0.002202 -0.0047 1.4658 4. B(C 4,C 0) 1.5177 0.000557 -0.0019 1.5158 5. B(S 5,C 1) 1.7680 -0.001675 0.0034 1.7715 6. B(O 6,S 5) 1.4582 -0.004097 0.0031 1.4613 7. B(O 7,S 5) 1.4693 -0.002991 0.0029 1.4722 8. B(N 8,S 5) 1.7334 0.001911 -0.0026 1.7309 9. B(C 9,N 8) 1.4771 0.002791 -0.0053 1.4717 10. B(C 10,N 8) 1.4826 0.003017 -0.0053 1.4772 11. B(C 11,C 3) 3.3962 0.000734 -0.0015 3.3947 12. B(C 12,C 11) 1.2068 -0.014257 0.0174 1.2242 13. B(C 13,C 12) 1.4556 0.000577 0.0009 1.4565 14. B(C 14,C 11) 1.4586 -0.003143 0.0083 1.4670 15. B(O 15,C 14) 1.2062 -0.000087 -0.0026 1.2036 16. B(O 16,C 13) 1.2054 0.012629 -0.0150 1.1904 17. B(O 17,C 14) 1.3318 -0.003833 0.0074 1.3393 18. B(O 18,C 13) 1.3616 -0.000287 0.0001 1.3617 19. B(C 19,O 17) 1.4342 0.000421 -0.0029 1.4312 20. B(C 20,O 18) 1.4274 -0.000578 -0.0007 1.4268 21. B(H 21,C 1) 1.0898 -0.001100 0.0013 1.0911 22. B(H 22,N 2) 1.0190 -0.001179 0.0015 1.0205 23. B(H 23,O 15) 2.9212 0.000395 -0.0028 2.9185 24. B(H 23,C 14) 2.9230 -0.002541 0.0215 2.9445 25. B(H 23,C 11) 3.1288 0.001045 -0.0018 3.1269 26. B(H 23,C 3) 1.0993 -0.001958 0.0027 1.1021 27. B(H 24,C 3) 1.0943 -0.002351 0.0028 1.0971 28. B(H 24,C 11) 2.6553 0.000913 -0.0018 2.6535 29. B(H 24,C 12) 2.6834 0.000241 -0.0008 2.6826 30. B(H 24,O 15) 3.5021 -0.001269 -0.0030 3.4991 31. B(H 24,C 13) 3.3645 -0.001729 0.0080 3.3725 32. B(H 25,C 3) 1.1056 -0.001032 0.0017 1.1072 33. B(H 26,C 4) 1.1025 -0.000829 0.0012 1.1036 34. B(H 27,C 4) 1.0983 -0.000890 0.0013 1.0996 35. B(H 28,C 4) 1.1002 -0.000998 0.0014 1.1016 36. B(H 29,C 9) 1.1007 -0.001037 0.0017 1.1023 37. B(H 30,C 9) 1.0964 -0.001094 0.0016 1.0980 38. B(H 31,C 9) 1.1009 -0.000909 0.0013 1.1022 39. B(H 32,C 10) 1.0993 -0.001102 0.0017 1.1010 40. B(H 33,C 10) 1.0959 -0.000815 0.0012 1.0971 41. B(H 34,C 10) 1.1005 -0.001031 0.0016 1.1021 42. B(H 35,C 19) 1.0995 -0.000996 0.0015 1.1010 43. B(H 36,C 19) 1.0954 -0.001026 0.0015 1.0969 44. B(H 37,O 7) 3.3046 0.003969 -0.0506 3.2540 45. B(H 37,C 19) 1.0931 -0.001128 0.0027 1.0957 46. B(H 38,C 20) 1.1028 -0.000905 0.0013 1.1041 47. B(H 39,C 20) 1.1014 -0.000847 0.0012 1.1025 48. B(H 40,C 20) 1.0961 -0.000921 0.0012 1.0973 49. A(C 1,C 0,C 4) 119.39 -0.002053 0.69 120.09 50. A(C 1,C 0,N 2) 122.19 0.002716 -1.03 121.16 51. A(N 2,C 0,C 4) 118.38 -0.000642 0.33 118.71 52. A(S 5,C 1,H 21) 113.39 0.000107 -0.22 113.16 53. A(C 0,C 1,H 21) 120.75 -0.002396 0.76 121.51 54. A(C 0,C 1,S 5) 125.82 0.002327 -0.56 125.26 55. A(C 0,N 2,H 22) 107.45 -0.000419 0.43 107.87 56. A(C 0,N 2,C 3) 112.89 0.001391 0.08 112.97 57. A(C 3,N 2,H 22) 109.86 -0.001407 0.73 110.59 58. A(H 23,C 3,H 25) 108.00 0.000376 -0.12 107.88 59. A(N 2,C 3,C 11) 124.22 0.002066 -1.19 123.03 60. A(N 2,C 3,H 23) 110.80 -0.000551 0.32 111.12 61. A(H 23,C 3,H 24) 106.85 -0.000566 0.05 106.89 62. A(N 2,C 3,H 24) 109.23 0.002422 -0.95 108.28 63. A(C 11,C 3,H 25) 119.89 0.000048 0.14 120.03 64. A(C 11,C 3,H 24) 40.15 -0.000659 0.05 40.20 65. A(H 24,C 3,H 25) 108.07 0.000200 -0.22 107.85 66. A(N 2,C 3,H 25) 113.64 -0.001826 0.88 114.52 67. A(C 11,C 3,H 23) 66.70 0.000096 -0.01 66.69 68. A(H 27,C 4,H 28) 108.58 0.000045 0.02 108.61 69. A(C 0,C 4,H 28) 110.39 -0.000359 0.13 110.53 70. A(H 26,C 4,H 28) 107.43 0.000220 -0.22 107.21 71. A(H 26,C 4,H 27) 107.88 -0.000040 -0.07 107.81 72. A(C 0,C 4,H 26) 110.39 0.000594 -0.13 110.26 73. A(C 0,C 4,H 27) 112.02 -0.000434 0.24 112.26 74. A(C 1,S 5,O 7) 107.55 0.001732 -0.47 107.08 75. A(O 7,S 5,N 8) 110.03 0.000938 -0.22 109.80 76. A(C 1,S 5,O 6) 112.61 0.000321 0.00 112.61 77. A(O 6,S 5,N 8) 107.09 0.000861 -0.32 106.77 78. A(C 1,S 5,N 8) 97.95 -0.002839 0.23 98.17 79. A(O 6,S 5,O 7) 119.47 -0.001312 0.62 120.09 80. A(C 9,N 8,C 10) 114.46 0.000232 0.74 115.20 81. A(S 5,N 8,C 10) 111.53 -0.002141 1.21 112.74 82. A(S 5,N 8,C 9) 111.72 -0.000653 0.84 112.56 83. A(H 30,C 9,H 31) 107.59 0.000546 -0.29 107.30 84. A(H 29,C 9,H 31) 108.77 0.000232 -0.03 108.75 85. A(N 8,C 9,H 31) 110.60 -0.000522 0.17 110.76 86. A(H 29,C 9,H 30) 109.14 0.000091 -0.02 109.12 87. A(N 8,C 9,H 30) 108.55 0.000081 -0.07 108.48 88. A(N 8,C 9,H 29) 112.08 -0.000384 0.23 112.31 89. A(H 33,C 10,H 34) 107.78 0.000137 -0.13 107.65 90. A(H 32,C 10,H 34) 108.80 0.000160 -0.04 108.76 91. A(H 32,C 10,H 33) 108.61 -0.000103 -0.03 108.58 92. A(N 8,C 10,H 33) 111.04 0.000497 -0.08 110.96 93. A(N 8,C 10,H 32) 110.79 -0.000042 0.09 110.88 94. A(N 8,C 10,H 34) 109.74 -0.000643 0.18 109.91 95. A(C 3,C 11,C 14) 86.54 -0.001304 0.77 87.31 96. A(C 12,C 11,C 14) 176.80 -0.002493 1.33 178.13 97. A(C 3,C 11,C 12) 93.02 0.000804 -0.18 92.84 98. L(C 11,C 12,C 13,C 3, 1) 180.61 0.000543 0.12 180.73 99. L(C 11,C 12,C 13,C 3, 2) 181.82 0.000779 -0.12 181.70 100. A(O 16,C 13,O 18) 123.68 0.000858 -0.03 123.65 101. A(C 12,C 13,O 18) 112.61 -0.000377 -0.22 112.40 102. A(C 12,C 13,O 16) 123.67 -0.000485 0.24 123.91 103. A(O 15,C 14,O 17) 121.39 0.000565 0.09 121.48 104. A(C 11,C 14,O 17) 117.78 -0.000556 -2.02 115.77 105. A(C 11,C 14,O 15) 120.78 -0.000073 1.98 122.76 106. A(C 14,O 17,C 19) 121.46 -0.004216 1.22 122.68 107. A(C 13,O 18,C 20) 116.13 -0.001880 0.79 116.92 108. A(H 36,C 19,H 37) 109.78 0.000543 -0.13 109.65 109. A(H 35,C 19,H 37) 109.92 0.000646 -0.16 109.77 110. A(O 17,C 19,H 37) 111.15 -0.001087 0.38 111.54 111. A(H 35,C 19,H 36) 109.87 0.000521 -0.17 109.70 112. A(O 17,C 19,H 36) 105.91 0.000242 -0.20 105.71 113. A(O 17,C 19,H 35) 110.12 -0.000866 0.27 110.39 114. A(O 18,C 20,H 40) 106.96 -0.000244 -0.02 106.94 115. A(H 38,C 20,H 39) 109.49 0.000092 -0.01 109.48 116. A(O 18,C 20,H 39) 110.42 -0.000306 0.14 110.56 117. A(O 18,C 20,H 38) 111.10 -0.000093 0.09 111.19 118. A(H 39,C 20,H 40) 109.79 0.000331 -0.10 109.70 119. A(H 38,C 20,H 40) 109.03 0.000227 -0.10 108.93 120. D(S 5,C 1,C 0,C 4) -176.48 -0.001364 2.14 -174.33 121. D(H 21,C 1,C 0,N 2) 178.78 0.000387 -1.03 177.75 122. D(H 21,C 1,C 0,C 4) 0.92 -0.000277 0.29 1.21 123. D(S 5,C 1,C 0,N 2) 1.38 -0.000701 0.82 2.20 124. D(C 3,N 2,C 0,C 4) 59.69 -0.001414 1.96 61.65 125. D(C 3,N 2,C 0,C 1) -118.19 -0.002041 3.28 -114.91 126. D(H 22,N 2,C 0,C 4) -61.59 -0.000233 0.75 -60.84 127. D(H 22,N 2,C 0,C 1) 120.53 -0.000860 2.06 122.59 128. D(H 25,C 3,N 2,H 22) 35.57 -0.002883 2.85 38.41 129. D(H 25,C 3,N 2,C 0) -84.34 -0.002289 1.80 -82.53 130. D(H 24,C 3,N 2,H 22) 156.32 -0.002108 2.52 158.84 131. D(C 11,C 3,N 2,H 22) -161.56 -0.001877 2.20 -159.36 132. D(H 24,C 3,N 2,C 0) 36.41 -0.001514 1.48 37.89 133. D(C 11,C 3,N 2,C 0) 78.53 -0.001283 1.15 79.69 134. D(H 23,C 3,N 2,C 0) 153.85 -0.001055 1.15 155.00 135. D(H 23,C 3,N 2,H 22) -86.24 -0.001649 2.19 -84.05 136. D(H 28,C 4,C 0,N 2) 32.07 -0.000840 1.56 33.63 137. D(H 27,C 4,C 0,N 2) 153.20 -0.001328 1.84 155.04 138. D(H 27,C 4,C 0,C 1) -28.86 -0.000615 0.53 -28.33 139. D(H 26,C 4,C 0,N 2) -86.56 -0.001261 1.83 -84.73 140. D(H 28,C 4,C 0,C 1) -149.99 -0.000128 0.26 -149.74 141. D(H 26,C 4,C 0,C 1) 91.38 -0.000548 0.52 91.90 142. D(N 8,S 5,C 1,H 21) 31.27 0.000076 -0.01 31.26 143. D(O 7,S 5,C 1,H 21) -82.74 -0.000294 0.31 -82.42 144. D(O 7,S 5,C 1,C 0) 94.83 0.000661 -1.48 93.34 145. D(O 6,S 5,C 1,H 21) 143.58 -0.000288 -0.20 143.38 146. D(N 8,S 5,C 1,C 0) -151.16 0.001032 -1.81 -152.97 147. D(O 6,S 5,C 1,C 0) -38.86 0.000667 -2.00 -40.86 148. D(C 9,N 8,S 5,O 7) 31.74 -0.000347 0.52 32.25 149. D(C 9,N 8,S 5,O 6) 163.03 -0.000707 0.93 163.95 150. D(C 9,N 8,S 5,C 1) -80.29 -0.001265 1.01 -79.28 151. D(C 10,N 8,S 5,O 7) -97.78 0.001688 -1.89 -99.68 152. D(C 10,N 8,S 5,O 6) 33.51 0.001329 -1.48 32.02 153. D(C 10,N 8,S 5,C 1) 150.19 0.000771 -1.40 148.79 154. D(H 31,C 9,N 8,C 10) -146.95 -0.000913 0.21 -146.73 155. D(H 31,C 9,N 8,S 5) 85.08 0.002456 -2.52 82.56 156. D(H 30,C 9,N 8,C 10) -29.13 -0.000503 -0.09 -29.22 157. D(H 30,C 9,N 8,S 5) -157.10 0.002866 -2.83 -159.92 158. D(H 29,C 9,N 8,C 10) 91.49 -0.000577 -0.02 91.47 159. D(H 29,C 9,N 8,S 5) -36.48 0.002792 -2.75 -39.23 160. D(H 34,C 10,N 8,C 9) 109.32 0.002011 -2.25 107.07 161. D(H 34,C 10,N 8,S 5) -122.61 -0.000600 0.26 -122.35 162. D(H 33,C 10,N 8,C 9) -131.62 0.002080 -2.35 -133.97 163. D(H 33,C 10,N 8,S 5) -3.55 -0.000531 0.16 -3.39 164. D(H 32,C 10,N 8,C 9) -10.84 0.002255 -2.37 -13.21 165. D(H 32,C 10,N 8,S 5) 117.23 -0.000356 0.14 117.37 166. D(C 14,C 11,C 3,H 25) -84.05 -0.002880 2.38 -81.67 167. D(C 14,C 11,C 3,H 24) -166.78 -0.002680 2.82 -163.97 168. D(C 14,C 11,C 3,H 23) 14.02 -0.002393 2.17 16.20 169. D(C 14,C 11,C 3,N 2) 114.08 -0.003678 3.00 117.08 170. D(C 12,C 11,C 3,H 25) 99.12 -0.000425 1.14 100.26 171. D(C 12,C 11,C 3,H 24) 16.39 -0.000225 1.57 17.96 172. D(C 12,C 11,C 3,H 23) -162.80 0.000062 0.93 -161.87 173. D(C 12,C 11,C 3,N 2) -62.75 -0.001223 1.76 -60.98 174. D(O 18,C 13,C 11,C 3) -58.03 -0.002727 4.25 -53.78 175. D(O 18,C 13,C 11,C 14) -145.42 -0.000437 0.58 -144.84 176. D(O 16,C 13,C 11,C 3) 120.47 -0.002585 4.24 124.71 177. D(O 16,C 13,C 11,C 14) 33.08 -0.000295 0.56 33.64 178. D(O 17,C 14,C 11,C 3) -114.99 0.001803 -1.22 -116.20 179. D(O 17,C 14,C 11,C 12) -32.73 -0.000997 1.35 -31.38 180. D(O 15,C 14,C 11,C 3) 67.41 0.003505 -2.49 64.92 181. D(O 15,C 14,C 11,C 12) 149.67 0.000705 0.07 149.74 182. D(C 19,O 17,C 14,C 11) 7.15 0.001540 -1.30 5.85 183. D(C 19,O 17,C 14,O 15) -175.26 -0.000189 0.02 -175.23 184. D(C 20,O 18,C 13,O 16) 94.06 -0.001463 2.16 96.22 185. D(C 20,O 18,C 13,C 12) -88.13 -0.001598 2.07 -86.06 186. D(H 37,C 19,O 17,C 14) 40.43 -0.001107 1.19 41.63 187. D(H 36,C 19,O 17,C 14) 159.62 -0.000899 1.13 160.75 188. D(H 35,C 19,O 17,C 14) -81.63 -0.000597 0.97 -80.67 189. D(H 40,C 20,O 18,C 13) 166.59 -0.000874 1.17 167.76 190. D(H 39,C 20,O 18,C 13) -73.98 -0.000793 1.12 -72.86 191. D(H 38,C 20,O 18,C 13) 47.70 -0.000948 1.26 48.96 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.336509 0.012178 -0.078288 C 0.883852 -0.539991 -0.038189 N -0.513943 1.423575 0.020242 C -1.232417 1.826820 1.232926 C -1.566145 -0.871020 -0.152194 S 2.401187 0.344614 0.191639 O 2.437875 1.602289 -0.551610 O 2.696122 0.329906 1.633718 N 3.454209 -0.754233 -0.632732 C 3.808761 -1.918975 0.194107 C 4.595886 -0.072435 -1.276075 C 0.252472 2.059766 4.278155 C 0.553478 0.871601 4.289518 C 0.881642 -0.549024 4.328431 C -0.065520 3.491511 4.238239 O -1.195375 3.905243 4.236409 O 1.983127 -0.972173 4.485865 O 0.983934 4.323658 4.224678 O -0.207143 -1.339052 4.117376 C 2.335583 3.863919 4.125804 C -1.003044 -1.660072 5.257200 H 1.020607 -1.621763 -0.076700 H -1.014856 1.734244 -0.812824 H -0.983281 2.860931 1.517295 H -0.905586 1.182976 2.057357 H -2.334632 1.751566 1.159075 H -1.941108 -1.089817 0.862471 H -1.360775 -1.830292 -0.648941 H -2.376537 -0.360074 -0.696040 H 3.980256 -1.647007 1.248518 H 4.722719 -2.370270 -0.214073 H 3.017288 -2.684763 0.150154 H 5.549785 -0.409861 -0.841948 H 4.522111 1.015446 -1.155182 H 4.601959 -0.288984 -2.356634 H 2.699624 3.528534 5.109259 H 2.920010 4.729508 3.790580 H 2.431462 3.050629 3.398320 H -1.245006 -0.755673 5.842492 H -0.480996 -2.386350 5.901831 H -1.935154 -2.101379 4.882340 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.000 -0.635909 0.023014 -0.147942 1 C 6.0000 0 12.000 1.670239 -1.020436 -0.072166 2 N 7.0000 0 14.003 -0.971211 2.690166 0.038251 3 C 6.0000 0 12.000 -2.328931 3.452190 2.329892 4 C 6.0000 0 12.000 -2.959586 -1.645990 -0.287606 5 S 16.0000 0 31.972 4.537585 0.651226 0.362146 6 O 8.0000 0 15.995 4.606916 3.027888 -1.042391 7 O 8.0000 0 15.995 5.094932 0.623433 3.087279 8 N 7.0000 0 14.003 6.527508 -1.425294 -1.195690 9 C 6.0000 0 12.000 7.197516 -3.626338 0.366809 10 C 6.0000 0 12.000 8.684967 -0.136882 -2.411432 11 C 6.0000 0 12.000 0.477102 3.892394 8.084540 12 C 6.0000 0 12.000 1.045922 1.647087 8.106014 13 C 6.0000 0 12.000 1.666062 -1.037506 8.179549 14 C 6.0000 0 12.000 -0.123814 6.597999 8.009110 15 O 8.0000 0 15.995 -2.258931 7.379839 8.005652 16 O 8.0000 0 15.995 3.747567 -1.837141 8.477057 17 O 8.0000 0 15.995 1.859366 8.170530 7.983485 18 O 8.0000 0 15.995 -0.391444 -2.530442 7.780713 19 C 6.0000 0 12.000 4.413611 7.301748 7.796639 20 C 6.0000 0 12.000 -1.895478 -3.137081 9.934669 21 H 1.0000 0 1.008 1.928669 -3.064688 -0.144943 22 H 1.0000 0 1.008 -1.917800 3.277247 -1.536014 23 H 1.0000 0 1.008 -1.858132 5.406377 2.867272 24 H 1.0000 0 1.008 -1.711310 2.235500 3.887841 25 H 1.0000 0 1.008 -4.411815 3.309979 2.190335 26 H 1.0000 0 1.008 -3.668163 -2.059456 1.629834 27 H 1.0000 0 1.008 -2.571492 -3.458750 -1.226321 28 H 1.0000 0 1.008 -4.491005 -0.680442 -1.315325 29 H 1.0000 0 1.008 7.521593 -3.112393 2.359357 30 H 1.0000 0 1.008 8.924645 -4.479162 -0.404539 31 H 1.0000 0 1.008 5.701848 -5.073467 0.283749 32 H 1.0000 0 1.008 10.487574 -0.774526 -1.591051 33 H 1.0000 0 1.008 8.545552 1.918915 -2.182977 34 H 1.0000 0 1.008 8.696443 -0.546100 -4.453393 35 H 1.0000 0 1.008 5.101550 6.667962 9.655100 36 H 1.0000 0 1.008 5.518020 8.937476 7.163158 37 H 1.0000 0 1.008 4.594797 5.764853 6.421893 38 H 1.0000 0 1.008 -2.352721 -1.428015 11.040710 39 H 1.0000 0 1.008 -0.908951 -4.509547 11.152845 40 H 1.0000 0 1.008 -3.656910 -3.971031 9.226285 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.340067225048 0.00000000 0.00000000 N 1 2 0 1.425914031929 121.27211198 0.00000000 C 3 1 2 1.466088506204 112.97846170 245.02711367 C 1 2 3 1.515753567645 120.00921594 183.44767180 S 2 1 3 1.771341413736 125.32333825 2.24002362 O 6 2 1 1.461339308677 112.66318164 319.17863549 O 6 2 1 1.472003242567 107.08272414 93.38519712 N 6 2 1 1.730868826056 98.18078832 207.07521696 C 9 6 2 1.471731828843 112.42127693 280.72301831 C 9 6 2 1.477216365469 112.61895345 148.77014473 C 4 3 1 3.395964815719 123.11450359 79.70412500 C 12 4 3 1.225753287478 92.81991280 299.04631728 C 13 12 4 1.458554464749 178.43278114 256.63941557 C 12 4 3 1.467175620561 87.00629390 117.07035032 O 15 12 4 1.203224825168 122.62314639 64.64230613 O 14 13 12 1.190424605963 123.91262156 227.65502831 O 15 12 4 1.339405117595 115.89574253 243.63563235 O 14 13 12 1.361668754752 112.39967634 49.81634402 C 18 15 12 1.431114977784 122.76063899 5.78975395 C 19 14 13 1.426783360425 116.92050525 274.00515645 H 2 1 3 1.091061415476 121.44141004 177.73700849 H 3 1 2 1.020503671389 107.81832366 122.56805808 H 4 3 1 1.101053993397 111.16586418 155.04235967 H 4 3 1 1.095920146765 108.33118672 37.91998439 H 4 3 1 1.107246086804 114.45460693 277.51602369 H 5 1 2 1.103637496779 110.26166768 91.90473026 H 5 1 2 1.099607212799 112.26125459 331.68133096 H 5 1 2 1.101621080622 110.52357379 210.26300226 H 10 9 6 1.102342748859 112.30944348 320.75728537 H 10 9 6 1.097996379248 108.47903168 200.06941692 H 10 9 6 1.102176417580 110.76076883 82.55588768 H 11 9 6 1.101020229485 110.88041877 117.39025447 H 11 9 6 1.097060780863 110.95995497 356.63210673 H 11 9 6 1.102061254410 109.91230686 237.67419202 H 20 18 15 1.100996513253 110.39139641 279.32891683 H 20 18 15 1.096893976759 105.71351061 160.75505821 H 20 18 15 1.095384009929 111.53503253 41.63799097 H 21 19 14 1.104105823957 111.18847579 48.96298116 H 21 19 14 1.102525694579 110.55904149 287.13989285 H 21 19 14 1.097315416727 106.94311103 167.76350538 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.532360056385 0.00000000 0.00000000 N 1 2 0 2.694587010861 121.27211198 0.00000000 C 3 1 2 2.770505764815 112.97846170 245.02711367 C 1 2 3 2.864359129364 120.00921594 183.44767180 S 2 1 3 3.347350161633 125.32333825 2.24002362 O 6 2 1 2.761531082134 112.66318164 319.17863549 O 6 2 1 2.781682996696 107.08272414 93.38519712 N 6 2 1 3.270868054988 98.18078832 207.07521696 C 9 6 2 2.781170099089 112.42127693 280.72301831 C 9 6 2 2.791534371282 112.61895345 148.77014473 C 4 3 1 6.417443462140 123.11450359 79.70412500 C 12 4 3 2.316338021087 92.81991280 299.04631728 C 13 12 4 2.756268489785 178.43278114 256.63941557 C 12 4 3 2.772560113226 87.00629390 117.07035032 O 15 12 4 2.273765397103 122.62314639 64.64230613 O 14 13 12 2.249576488352 123.91262156 227.65502831 O 15 12 4 2.531108854628 115.89574253 243.63563235 O 14 13 12 2.573181031599 112.39967634 49.81634402 C 18 15 12 2.704415374165 122.76063899 5.78975395 C 19 14 13 2.696229803639 116.92050525 274.00515645 H 2 1 3 2.061807270539 121.44141004 177.73700849 H 3 1 2 1.928472457587 107.81832366 122.56805808 H 4 3 1 2.080690506181 111.16586418 155.04235967 H 4 3 1 2.070988942033 108.33118672 37.91998439 H 4 3 1 2.092391866915 114.45460693 277.51602369 H 5 1 2 2.085572620038 110.26166768 91.90473026 H 5 1 2 2.077956487075 112.26125459 331.68133096 H 5 1 2 2.081762145731 110.52357379 210.26300226 H 10 9 6 2.083125901057 112.30944348 320.75728537 H 10 9 6 2.074912452817 108.47903168 200.06941692 H 10 9 6 2.082811580493 110.76076883 82.55588768 H 11 9 6 2.080626701634 110.88041877 117.39025447 H 11 9 6 2.073144428097 110.95995497 356.63210673 H 11 9 6 2.082593953640 109.91230686 237.67419202 H 20 18 15 2.080581884450 110.39139641 279.32891683 H 20 18 15 2.072829214022 105.71351061 160.75505821 H 20 18 15 2.069975790242 111.53503253 41.63799097 H 21 19 14 2.086457630145 111.18847579 48.96298116 H 21 19 14 2.083471618365 110.55904149 287.13989285 H 21 19 14 2.073625620144 106.94311103 167.76350538 ************************************************************ * Program running with 16 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 /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 188 Organizing shell pair data ... done ( 0.2 sec) Shell pair information Total number of shell pairs ... 17766 Shell pairs after pre-screening ... 13591 Total number of primitive shell pairs ... 64604 Primitive shell pairs kept ... 31578 la=0 lb=0: 4384 shell pairs la=1 lb=0: 5096 shell pairs la=1 lb=1: 1525 shell pairs la=2 lb=0: 1552 shell pairs la=2 lb=1: 899 shell pairs la=2 lb=2: 135 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp... done ( 0.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1974.525069806313 Eh SHARK setup successfully completed in 2.3 seconds Maximum memory used throughout the entire GTOINT-calculation: 30.2 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.841e-04 Time for diagonalization ... 0.029 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.020 sec Total time needed ... 0.050 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-12 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 ... 472960 Total number of batches ... 7410 Average number of points per batch ... 63 Average number of grid points per atom ... 11536 Time for grid setup = 10.453 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm ****Turning on KDIIS(Cayley)**** 0 -1426.6070834562 0.000000000000 0.00656639 0.00009133 0.0113682 0.011705309 1 -1426.6098090629 -0.002725606638 0.00873836 0.00014920 0.0102232 0.010560194 2 -1426.6140401745 -0.004231111664 0.01285594 0.00023656 0.0082035 0.008609357 3 -1426.6192897172 -0.005249542663 0.01761920 0.00035750 0.0049390 0.005183519 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -1426.62229758 -0.0030078595 0.000225 0.000225 0.000610 0.000008 5 -1426.62229882 -0.0000012391 0.000168 0.000665 0.000952 0.000010 6 -1426.62229558 0.0000032373 0.000427 0.000528 0.000680 0.000007 7 -1426.62229958 -0.0000040061 0.000035 0.000111 0.000201 0.000003 8 -1426.62229949 0.0000000966 0.000051 0.000063 0.000122 0.000002 9 -1426.62229964 -0.0000001488 0.000008 0.000024 0.000052 0.000001 10 -1426.62229963 0.0000000061 0.000015 0.000018 0.000037 0.000000 11 -1426.62229964 -0.0000000090 0.000002 0.000007 0.000014 0.000000 12 -1426.62229964 0.0000000005 0.000003 0.000005 0.000008 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Total Energy : -1426.62229964 Eh -38820.36636 eV Last Energy change ... -7.7239e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 2.2971e-06 Tolerance : 1.0000e-08 **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.en.tmp) **** **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 1 min 53 sec Maximum memory used throughout the entire SCF-calculation: 175.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.075877166 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1426.698176805828 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ 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 ... 41 Basis set dimensions ... 398 Integral neglect threshold ... 1.0e-12 Integral primitive cutoff ... 1.0e-14 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) SHARK-RIJK-Gradient ... InCore (phase-1: 1.4 sec)(LinEq:( 10.7 sec)(2Indx: 0.1 sec)(phase-2:PHASE 2 DONE 2.9 sec) Exchange-correlation gradient ... done Dispersion correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002117320 0.000617489 0.000159085 2 C : 0.001350893 0.000915606 0.000955079 3 N : 0.001148446 0.004953678 -0.002270535 4 C : 0.000082482 -0.000131832 0.000428577 5 C : -0.000710191 -0.000539291 0.001623857 6 S : 0.000955267 0.003718267 0.005119894 7 O : -0.000746117 -0.000438331 -0.000793763 8 O : 0.001263918 -0.003148680 -0.002931618 9 N : -0.005326415 -0.006805318 -0.008486893 10 C : 0.001972669 0.000263995 0.003431433 11 C : 0.002507239 0.002354381 0.001905801 12 C : -0.007840460 0.019899112 -0.000436805 13 C : 0.005740766 -0.022905965 -0.002376087 14 C : 0.008456340 -0.005246579 0.003584869 15 C : -0.004224446 0.002640790 -0.002035470 16 O : 0.000965872 0.000769910 0.000515430 17 O : -0.010711535 0.004704776 -0.002424161 18 O : 0.002494182 -0.002229386 0.001902511 19 O : 0.001292736 0.002214102 0.001765323 20 C : 0.001458807 -0.000038513 -0.001223410 21 C : 0.000346954 -0.001478422 0.000936640 22 H : -0.000317663 0.000134519 -0.000201990 23 H : -0.001673210 -0.003575581 -0.000465037 24 H : 0.000225856 -0.000505765 0.002360275 25 H : 0.000480398 -0.000308609 -0.001195888 26 H : 0.000436611 0.000567617 -0.000504193 27 H : 0.000082030 -0.001021586 -0.000299297 28 H : -0.000273195 0.000457687 -0.000733688 29 H : -0.000027701 0.000134118 0.000598501 30 H : -0.000893718 -0.000035897 -0.000149451 31 H : 0.000470060 0.000767958 0.000646975 32 H : 0.000320514 -0.000030391 -0.000985022 33 H : -0.000154986 -0.000612273 -0.000773745 34 H : 0.000739027 -0.000089291 0.000471954 35 H : -0.000785447 0.000586211 0.000150697 36 H : -0.000260518 0.000581160 0.000081154 37 H : -0.000312152 -0.000161748 -0.000372702 38 H : -0.000766726 0.002794316 0.002410937 39 H : 0.000343662 -0.000211784 0.000070189 40 H : -0.000199395 -0.000095207 -0.000286789 41 H : -0.000028172 0.000534757 -0.000172638 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000323329 0.0000107192 0.0000158304 Norm of the cartesian gradient ... 0.0408554672 RMS gradient ... 0.0036838134 MAX gradient ... 0.0229059649 ------- TIMINGS ------- Total SCF gradient time ... 25.259 sec One electron gradient .... 0.349 sec ( 1.4%) RI-JK gradient .... 17.365 sec ( 68.7%) XC gradient .... 7.116 sec ( 28.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 239.8 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 .... 41 Number of internal coordinates .... 191 Current Energy .... -1426.698176806 Eh Current gradient norm .... 0.040855467 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 .... 0.769826979 Lowest eigenvalues of augmented Hessian: -0.011346661 0.000322108 0.000515838 0.001620736 0.001779452 Length of the computed step .... 0.829085819 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.011347 iter: 1 x= -0.017704 g= 93.966076 f(x)= 0.597383 iter: 2 x= -0.025575 g= 31.395437 f(x)= 0.247107 iter: 3 x= -0.033099 g= 12.166261 f(x)= 0.091544 iter: 4 x= -0.037355 g= 6.139104 f(x)= 0.026124 iter: 5 x= -0.038233 g= 4.433152 f(x)= 0.003894 iter: 6 x= -0.038262 g= 4.162943 f(x)= 0.000120 iter: 7 x= -0.038262 g= 4.154431 f(x)= 0.000000 iter: 8 x= -0.038262 g= 4.154423 f(x)= 0.000000 iter: 9 x= -0.038262 g= 4.154423 f(x)= 0.000000 The output lambda is .... -0.038262 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0217072382 Transforming coordinates: Iter 0: RMS(Cart)= 0.2377907883 RMS(Int)= 0.0214776207 Iter 1: RMS(Cart)= 0.0167618256 RMS(Int)= 0.0070627682 Iter 2: RMS(Cart)= 0.0008230896 RMS(Int)= 0.0035432574 Iter 3: RMS(Cart)= 0.0003551784 RMS(Int)= 0.0024762138 Iter 4: RMS(Cart)= 0.0002881399 RMS(Int)= 0.0016828069 Iter 5: RMS(Cart)= 0.0001367067 RMS(Int)= 0.0011077671 Iter 6: RMS(Cart)= 0.0001096938 RMS(Int)= 0.0007272352 Iter 7: RMS(Cart)= 0.0000585094 RMS(Int)= 0.0004717387 Iter 8: RMS(Cart)= 0.0000436250 RMS(Int)= 0.0003065171 Iter 9: RMS(Cart)= 0.0000251508 RMS(Int)= 0.0001981107 Iter 10: RMS(Cart)= 0.0000177331 RMS(Int)= 0.0001282898 Iter 11: RMS(Cart)= 0.0000107187 RMS(Int)= 0.0000828532 Iter 12: RMS(Cart)= 0.0000072932 RMS(Int)= 0.0000535832 Iter 13: RMS(Cart)= 0.0000045322 RMS(Int)= 0.0000346026 Iter 14: RMS(Cart)= 0.0000030184 RMS(Int)= 0.0000223653 Iter 15: RMS(Cart)= 0.0000019061 RMS(Int)= 0.0000144437 Iter 16: RMS(Cart)= 0.0000012535 RMS(Int)= 0.0000093330 Iter 17: RMS(Cart)= 0.0000007990 RMS(Int)= 0.0000060277 Iter 18: RMS(Cart)= 0.0000005216 RMS(Int)= 0.0000038943 Iter 19: RMS(Cart)= 0.0000003343 RMS(Int)= 0.0000025153 Iter 20: RMS(Cart)= 0.0000002173 RMS(Int)= 0.0000016249 Iter 21: RMS(Cart)= 0.0000001397 RMS(Int)= 0.0000010495 Iter 22: RMS(Cart)= 0.0000000906 RMS(Int)= 0.0000006780 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0040952441 0.0000002000 NO RMS gradient 0.0022191653 0.0000080000 NO MAX gradient 0.0205466998 0.0000300000 NO RMS step 0.0217072382 0.0001000000 NO MAX step 0.0894287445 0.0002000000 NO ........................................................ Max(Bonds) 0.0473 Max(Angles) 1.41 Max(Dihed) 4.35 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) 1.3401 0.000701 0.0032 1.3432 2. B(N 2,C 0) 1.4259 -0.000142 0.0012 1.4271 3. B(C 3,N 2) 1.4661 0.001234 -0.0040 1.4621 4. B(C 4,C 0) 1.5158 0.001260 -0.0021 1.5137 5. B(S 5,C 1) 1.7713 -0.000228 0.0025 1.7738 6. B(O 6,S 5) 1.4613 0.000008 0.0034 1.4647 7. B(O 7,S 5) 1.4720 -0.000723 0.0036 1.4756 8. B(N 8,S 5) 1.7309 0.003390 -0.0046 1.7263 9. B(C 9,N 8) 1.4717 0.001340 -0.0043 1.4674 10. B(C 10,N 8) 1.4772 0.002051 -0.0051 1.4722 11. B(C 11,C 3) 3.3960 -0.001695 0.0051 3.4010 12. B(C 12,C 11) 1.2258 0.020547 -0.0065 1.2193 13. B(C 13,C 12) 1.4586 -0.003101 0.0029 1.4614 14. B(C 14,C 11) 1.4672 -0.000705 0.0049 1.4721 15. B(O 15,C 14) 1.2032 -0.001546 0.0010 1.2042 16. B(O 16,C 13) 1.1904 -0.011904 0.0023 1.1928 17. B(O 17,C 14) 1.3394 0.000950 0.0038 1.3432 18. B(O 18,C 13) 1.3617 -0.002320 0.0029 1.3646 19. B(C 19,O 17) 1.4311 0.000440 -0.0016 1.4295 20. B(C 20,O 18) 1.4268 0.000460 -0.0004 1.4264 21. B(H 21,C 1) 1.0911 -0.000166 0.0013 1.0924 22. B(H 22,N 2) 1.0205 0.000112 0.0011 1.0216 23. B(H 23,O 15) 2.9205 -0.000112 -0.0010 2.9195 24. B(H 23,C 14) 2.9400 0.000384 0.0203 2.9603 25. B(H 23,C 11) 3.1291 -0.001320 0.0008 3.1299 26. B(H 23,C 3) 1.1011 0.000218 0.0025 1.1035 27. B(H 24,C 3) 1.0959 0.001156 0.0022 1.0981 28. B(H 24,C 11) 2.6536 -0.003326 0.0087 2.6623 29. B(H 24,C 12) 2.6848 -0.000473 0.0006 2.6854 30. B(H 24,O 15) 3.4990 0.002685 -0.0128 3.4862 31. B(H 24,C 13) 3.3692 0.004190 -0.0101 3.3592 32. B(H 25,C 3) 1.1072 -0.000440 0.0017 1.1089 33. B(H 26,C 4) 1.1036 -0.000101 0.0010 1.1046 34. B(H 27,C 4) 1.0996 -0.000119 0.0011 1.1007 35. B(H 28,C 4) 1.1016 -0.000213 0.0013 1.1030 36. B(H 29,C 9) 1.1023 -0.000291 0.0015 1.1038 37. B(H 30,C 9) 1.0980 -0.000165 0.0014 1.0994 38. B(H 31,C 9) 1.1022 -0.000170 0.0012 1.1033 39. B(H 32,C 10) 1.1010 -0.000252 0.0015 1.1026 40. B(H 33,C 10) 1.0971 -0.000086 0.0010 1.0980 41. B(H 34,C 10) 1.1021 -0.000267 0.0015 1.1035 42. B(H 35,C 19) 1.1010 -0.000190 0.0013 1.1023 43. B(H 36,C 19) 1.0969 -0.000180 0.0013 1.0982 44. B(H 37,O 7) 3.2536 0.003679 -0.0473 3.2063 45. B(H 37,C 19) 1.0954 -0.000108 0.0022 1.0976 46. B(H 38,C 20) 1.1041 -0.000212 0.0013 1.1054 47. B(H 39,C 20) 1.1025 -0.000199 0.0011 1.1037 48. B(H 40,C 20) 1.0973 -0.000132 0.0011 1.0984 49. A(C 1,C 0,C 4) 120.01 -0.000616 0.52 120.53 50. A(C 1,C 0,N 2) 121.27 0.000714 -0.77 120.51 51. A(N 2,C 0,C 4) 118.63 -0.000060 0.22 118.85 52. A(S 5,C 1,H 21) 113.10 -0.000971 0.04 113.14 53. A(C 0,C 1,H 21) 121.44 -0.001595 0.64 122.08 54. A(C 0,C 1,S 5) 125.32 0.002657 -0.72 124.60 55. A(C 0,N 2,H 22) 107.82 -0.000221 0.40 108.21 56. A(C 0,N 2,C 3) 112.98 0.001920 -0.11 112.87 57. A(C 3,N 2,H 22) 110.55 -0.002213 0.87 111.42 58. A(H 23,C 3,H 25) 107.84 -0.000202 0.02 107.86 59. A(N 2,C 3,C 11) 123.11 0.002701 -1.41 121.70 60. A(N 2,C 3,H 23) 111.17 -0.000103 0.22 111.39 61. A(H 23,C 3,H 24) 106.86 -0.000464 0.10 106.96 62. A(N 2,C 3,H 24) 108.33 0.002395 -0.95 107.38 63. A(C 11,C 3,H 25) 119.98 -0.001297 0.61 120.59 64. A(C 11,C 3,H 24) 40.12 -0.000608 0.28 40.41 65. A(H 24,C 3,H 25) 107.89 -0.000433 -0.12 107.77 66. A(N 2,C 3,H 25) 114.45 -0.001181 0.69 115.14 67. A(C 11,C 3,H 23) 66.74 0.000145 -0.19 66.55 68. A(H 27,C 4,H 28) 108.60 -0.000128 0.06 108.66 69. A(C 0,C 4,H 28) 110.52 -0.000193 0.10 110.62 70. A(H 26,C 4,H 28) 107.21 -0.000197 -0.10 107.11 71. A(H 26,C 4,H 27) 107.81 -0.000337 0.01 107.81 72. A(C 0,C 4,H 26) 110.26 0.001003 -0.22 110.04 73. A(C 0,C 4,H 27) 112.26 -0.000166 0.15 112.41 74. A(C 1,S 5,O 7) 107.08 0.001784 -0.55 106.53 75. A(O 7,S 5,N 8) 109.78 0.000551 -0.22 109.56 76. A(C 1,S 5,O 6) 112.66 -0.000417 0.11 112.77 77. A(O 6,S 5,N 8) 106.79 0.000005 -0.02 106.77 78. A(C 1,S 5,N 8) 98.18 -0.002735 0.50 98.68 79. A(O 6,S 5,O 7) 120.12 0.000197 0.18 120.30 80. A(C 9,N 8,C 10) 115.07 -0.000165 0.54 115.61 81. A(S 5,N 8,C 10) 112.62 -0.001486 1.03 113.65 82. A(S 5,N 8,C 9) 112.42 -0.000026 0.59 113.01 83. A(H 30,C 9,H 31) 107.30 0.000307 -0.20 107.10 84. A(H 29,C 9,H 31) 108.74 0.000352 -0.06 108.68 85. A(N 8,C 9,H 31) 110.76 -0.000532 0.16 110.92 86. A(H 29,C 9,H 30) 109.12 0.000044 -0.01 109.10 87. A(N 8,C 9,H 30) 108.48 0.000003 -0.03 108.45 88. A(N 8,C 9,H 29) 112.31 -0.000148 0.14 112.45 89. A(H 33,C 10,H 34) 107.65 -0.000062 -0.04 107.61 90. A(H 32,C 10,H 34) 108.76 0.000125 -0.02 108.74 91. A(H 32,C 10,H 33) 108.59 -0.000141 -0.02 108.57 92. A(N 8,C 10,H 33) 110.96 0.000683 -0.14 110.82 93. A(N 8,C 10,H 32) 110.88 0.000044 0.03 110.91 94. A(N 8,C 10,H 34) 109.91 -0.000655 0.19 110.11 95. A(C 3,C 11,C 14) 87.01 0.000878 0.61 87.61 96. A(C 12,C 11,C 14) 178.02 -0.000657 0.65 178.67 97. A(C 3,C 11,C 12) 92.82 -0.000939 -0.32 92.50 98. L(C 11,C 12,C 13,C 3, 1) 180.35 0.000008 -0.22 180.13 99. L(C 11,C 12,C 13,C 3, 2) 181.65 0.001416 -0.30 181.36 100. A(O 16,C 13,O 18) 123.65 0.000171 -0.05 123.60 101. A(C 12,C 13,O 18) 112.40 0.000830 -0.19 112.21 102. A(C 12,C 13,O 16) 123.91 -0.001006 0.24 124.15 103. A(O 15,C 14,O 17) 121.47 0.003374 -0.22 121.26 104. A(C 11,C 14,O 17) 115.90 -0.004979 -0.36 115.53 105. A(C 11,C 14,O 15) 122.62 0.001623 0.59 123.21 106. A(C 14,O 17,C 19) 122.76 0.000128 0.54 123.30 107. A(C 13,O 18,C 20) 116.92 0.000535 0.35 117.27 108. A(H 36,C 19,H 37) 109.65 0.000341 -0.12 109.53 109. A(H 35,C 19,H 37) 109.76 0.000346 -0.14 109.62 110. A(O 17,C 19,H 37) 111.54 -0.000417 0.26 111.79 111. A(H 35,C 19,H 36) 109.71 0.000288 -0.14 109.57 112. A(O 17,C 19,H 36) 105.71 -0.000050 -0.08 105.64 113. A(O 17,C 19,H 35) 110.39 -0.000509 0.21 110.60 114. A(O 18,C 20,H 40) 106.94 -0.000322 0.05 106.99 115. A(H 38,C 20,H 39) 109.48 0.000024 -0.02 109.46 116. A(O 18,C 20,H 39) 110.56 0.000054 0.06 110.62 117. A(O 18,C 20,H 38) 111.19 -0.000000 0.04 111.23 118. A(H 39,C 20,H 40) 109.70 0.000215 -0.09 109.60 119. A(H 38,C 20,H 40) 108.93 0.000027 -0.05 108.88 120. D(S 5,C 1,C 0,C 4) -174.31 -0.001578 2.19 -172.12 121. D(H 21,C 1,C 0,N 2) 177.74 0.000645 -1.05 176.69 122. D(H 21,C 1,C 0,C 4) 1.18 -0.000104 0.16 1.35 123. D(S 5,C 1,C 0,N 2) 2.24 -0.000829 0.98 3.22 124. D(C 3,N 2,C 0,C 4) 61.63 -0.003150 3.15 64.77 125. D(C 3,N 2,C 0,C 1) -114.97 -0.003869 4.35 -110.62 126. D(H 22,N 2,C 0,C 4) -60.83 -0.001441 1.88 -58.96 127. D(H 22,N 2,C 0,C 1) 122.57 -0.002160 3.08 125.64 128. D(H 25,C 3,N 2,H 22) 38.44 -0.002762 2.92 41.36 129. D(H 25,C 3,N 2,C 0) -82.48 -0.002213 1.92 -80.57 130. D(H 24,C 3,N 2,H 22) 158.84 -0.002355 2.58 161.42 131. D(C 11,C 3,N 2,H 22) -159.37 -0.002267 2.61 -156.76 132. D(H 24,C 3,N 2,C 0) 37.92 -0.001806 1.58 39.50 133. D(C 11,C 3,N 2,C 0) 79.70 -0.001718 1.61 81.32 134. D(H 23,C 3,N 2,C 0) 155.04 -0.000980 1.26 156.30 135. D(H 23,C 3,N 2,H 22) -84.04 -0.001529 2.26 -81.78 136. D(H 28,C 4,C 0,N 2) 33.62 -0.000909 1.48 35.10 137. D(H 27,C 4,C 0,N 2) 155.04 -0.001325 1.72 156.76 138. D(H 27,C 4,C 0,C 1) -28.32 -0.000569 0.51 -27.81 139. D(H 26,C 4,C 0,N 2) -84.74 -0.001172 1.68 -83.06 140. D(H 28,C 4,C 0,C 1) -149.74 -0.000154 0.27 -149.47 141. D(H 26,C 4,C 0,C 1) 91.90 -0.000416 0.47 92.38 142. D(N 8,S 5,C 1,H 21) 31.25 0.000570 -0.31 30.94 143. D(O 7,S 5,C 1,H 21) -82.44 0.000541 -0.05 -82.49 144. D(O 7,S 5,C 1,C 0) 93.39 0.001867 -2.00 91.38 145. D(O 6,S 5,C 1,H 21) 143.35 -0.000952 0.02 143.37 146. D(N 8,S 5,C 1,C 0) -152.92 0.001896 -2.26 -155.19 147. D(O 6,S 5,C 1,C 0) -40.82 0.000374 -1.93 -42.75 148. D(C 9,N 8,S 5,O 7) 32.26 -0.000305 0.31 32.57 149. D(C 9,N 8,S 5,O 6) 163.98 0.000352 0.36 164.34 150. D(C 9,N 8,S 5,C 1) -79.28 -0.001224 0.78 -78.49 151. D(C 10,N 8,S 5,O 7) -99.70 0.001336 -1.64 -101.34 152. D(C 10,N 8,S 5,O 6) 32.03 0.001993 -1.59 30.44 153. D(C 10,N 8,S 5,C 1) 148.77 0.000417 -1.16 147.61 154. D(H 31,C 9,N 8,C 10) -146.72 -0.000274 0.00 -146.72 155. D(H 31,C 9,N 8,S 5) 82.56 0.002070 -2.25 80.30 156. D(H 30,C 9,N 8,C 10) -29.21 -0.000205 -0.16 -29.37 157. D(H 30,C 9,N 8,S 5) -159.93 0.002138 -2.42 -162.35 158. D(H 29,C 9,N 8,C 10) 91.48 -0.000242 -0.11 91.36 159. D(H 29,C 9,N 8,S 5) -39.24 0.002102 -2.37 -41.61 160. D(H 34,C 10,N 8,C 9) 107.05 0.001623 -2.02 105.03 161. D(H 34,C 10,N 8,S 5) -122.33 -0.000019 -0.01 -122.34 162. D(H 33,C 10,N 8,C 9) -133.99 0.001555 -2.05 -136.04 163. D(H 33,C 10,N 8,S 5) -3.37 -0.000086 -0.03 -3.40 164. D(H 32,C 10,N 8,C 9) -13.23 0.001866 -2.14 -15.37 165. D(H 32,C 10,N 8,S 5) 117.39 0.000224 -0.12 117.27 166. D(C 14,C 11,C 3,H 25) -81.68 -0.001886 2.31 -79.37 167. D(C 14,C 11,C 3,H 24) -163.96 -0.002344 2.98 -160.98 168. D(C 14,C 11,C 3,H 23) 16.19 -0.001595 2.00 18.19 169. D(C 14,C 11,C 3,N 2) 117.07 -0.002481 2.66 119.73 170. D(C 12,C 11,C 3,H 25) 100.29 -0.001233 1.71 102.00 171. D(C 12,C 11,C 3,H 24) 18.02 -0.001690 2.37 20.38 172. D(C 12,C 11,C 3,H 23) -161.84 -0.000941 1.40 -160.44 173. D(C 12,C 11,C 3,N 2) -60.95 -0.001828 2.05 -58.90 174. D(O 18,C 13,C 11,C 3) -53.72 -0.003735 3.84 -49.88 175. D(O 18,C 13,C 11,C 14) -144.83 0.000019 1.41 -143.42 176. D(O 16,C 13,C 11,C 3) 124.70 -0.003696 3.80 128.49 177. D(O 16,C 13,C 11,C 14) 33.59 0.000057 1.36 34.95 178. D(O 17,C 14,C 11,C 3) -116.36 0.000603 -1.49 -117.85 179. D(O 17,C 14,C 11,C 12) -31.35 0.000528 0.60 -30.75 180. D(O 15,C 14,C 11,C 3) 64.64 -0.000546 -2.09 62.55 181. D(O 15,C 14,C 11,C 12) 149.66 -0.000621 -0.01 149.65 182. D(C 19,O 17,C 14,C 11) 5.79 -0.000259 -0.73 5.06 183. D(C 19,O 17,C 14,O 15) -175.20 0.000858 -0.10 -175.30 184. D(C 20,O 18,C 13,O 16) 96.16 -0.002004 2.51 98.67 185. D(C 20,O 18,C 13,C 12) -85.99 -0.002199 2.59 -83.41 186. D(H 37,C 19,O 17,C 14) 41.64 -0.001086 1.21 42.85 187. D(H 36,C 19,O 17,C 14) 160.76 -0.000931 1.16 161.92 188. D(H 35,C 19,O 17,C 14) -80.67 -0.000883 1.07 -79.60 189. D(H 40,C 20,O 18,C 13) 167.76 -0.000843 1.06 168.82 190. D(H 39,C 20,O 18,C 13) -72.86 -0.000747 1.01 -71.85 191. D(H 38,C 20,O 18,C 13) 48.96 -0.000679 1.06 50.03 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.455359 0.005948 -0.111522 C 0.762067 -0.554395 -0.024148 N -0.607662 1.419594 0.006149 C -1.280160 1.816663 1.241840 C -1.693720 -0.856427 -0.230039 S 2.255906 0.339167 0.318111 O 2.342863 1.602964 -0.417170 O 2.432827 0.316564 1.783155 N 3.381731 -0.743782 -0.416561 C 3.676465 -1.913729 0.418672 C 4.553692 -0.068565 -0.997809 C 0.398630 2.040643 4.190802 C 0.733771 0.869631 4.149021 C 1.111012 -0.541360 4.119324 C 0.022877 3.462051 4.222291 O -1.119160 3.838899 4.271020 O 2.227573 -0.938940 4.253104 O 1.046372 4.331316 4.197868 O 0.043673 -1.355567 3.874664 C 2.409738 3.930813 4.040531 C -0.773610 -1.713731 4.987434 H 0.906463 -1.636714 -0.055988 H -1.110099 1.756344 -0.817191 H -1.025247 2.852664 1.523442 H -0.904372 1.165478 2.042072 H -2.385699 1.731499 1.226246 H -2.111622 -1.058475 0.772332 H -1.486201 -1.825028 -0.709916 H -2.475443 -0.336236 -0.808690 H 3.798065 -1.651279 1.483933 H 4.604606 -2.376595 0.053949 H 2.879451 -2.671576 0.330337 H 5.481237 -0.386752 -0.493757 H 4.461685 1.021661 -0.905216 H 4.634497 -0.306716 -2.072289 H 2.818718 3.563386 4.995957 H 2.950499 4.835728 3.732582 H 2.520858 3.156505 3.269899 H -1.069492 -0.822283 5.570176 H -0.244466 -2.424271 5.645639 H -1.677042 -2.189396 4.582314 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.000 -0.860504 0.011240 -0.210746 1 C 6.0000 0 12.000 1.440098 -1.047655 -0.045634 2 N 7.0000 0 14.003 -1.148316 2.682645 0.011621 3 C 6.0000 0 12.000 -2.419152 3.432995 2.346737 4 C 6.0000 0 12.000 -3.200668 -1.618412 -0.434711 5 S 16.0000 0 31.972 4.263044 0.640933 0.601143 6 O 8.0000 0 15.995 4.427369 3.029163 -0.788336 7 O 8.0000 0 15.995 4.597377 0.598219 3.369674 8 N 7.0000 0 14.003 6.390545 -1.405544 -0.787186 9 C 6.0000 0 12.000 6.947511 -3.616423 0.791175 10 C 6.0000 0 12.000 8.605230 -0.129570 -1.885585 11 C 6.0000 0 12.000 0.753302 3.856257 7.919468 12 C 6.0000 0 12.000 1.386627 1.643364 7.840513 13 C 6.0000 0 12.000 2.099508 -1.023022 7.784393 14 C 6.0000 0 12.000 0.043231 6.542329 7.978975 15 O 8.0000 0 15.995 -2.114906 7.254468 8.071059 16 O 8.0000 0 15.995 4.209504 -1.774339 8.037201 17 O 8.0000 0 15.995 1.977356 8.185000 7.932821 18 O 8.0000 0 15.995 0.082529 -2.561650 7.322054 19 C 6.0000 0 12.000 4.553745 7.428160 7.635497 20 C 6.0000 0 12.000 -1.461912 -3.238481 9.424884 21 H 1.0000 0 1.008 1.712967 -3.092942 -0.105802 22 H 1.0000 0 1.008 -2.097782 3.319009 -1.544268 23 H 1.0000 0 1.008 -1.937437 5.390753 2.878888 24 H 1.0000 0 1.008 -1.709015 2.202434 3.858956 25 H 1.0000 0 1.008 -4.508317 3.272059 2.317269 26 H 1.0000 0 1.008 -3.990387 -2.000228 1.459496 27 H 1.0000 0 1.008 -2.808513 -3.448803 -1.341548 28 H 1.0000 0 1.008 -4.677909 -0.635393 -1.528203 29 H 1.0000 0 1.008 7.177303 -3.120465 2.804228 30 H 1.0000 0 1.008 8.701445 -4.491113 0.101948 31 H 1.0000 0 1.008 5.441374 -5.048547 0.624246 32 H 1.0000 0 1.008 10.358036 -0.730856 -0.933066 33 H 1.0000 0 1.008 8.431363 1.930659 -1.710610 34 H 1.0000 0 1.008 8.757931 -0.579610 -3.916059 35 H 1.0000 0 1.008 5.326605 6.733824 9.440991 36 H 1.0000 0 1.008 5.575636 9.138202 7.053558 37 H 1.0000 0 1.008 4.763730 5.964930 6.179214 38 H 1.0000 0 1.008 -2.021047 -1.553889 10.526108 39 H 1.0000 0 1.008 -0.461974 -4.581209 10.668712 40 H 1.0000 0 1.008 -3.169151 -4.137358 8.659319 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343035647509 0.00000000 0.00000000 N 1 2 0 1.426688190227 120.31876482 0.00000000 C 3 1 2 1.461795538521 112.82888184 249.43289364 C 1 2 3 1.513695842379 120.59634913 184.67821149 S 2 1 3 1.774020890449 124.45149501 3.24379566 O 6 2 1 1.464712195810 112.81415437 317.25321047 O 6 2 1 1.475860448094 106.54356857 91.34488088 N 6 2 1 1.726268686630 98.68946823 204.83437551 C 9 6 2 1.467398260341 112.88749154 281.48971893 C 9 6 2 1.472160903057 113.54586433 147.56486130 C 4 3 1 3.400717753929 121.58839694 81.27120156 C 12 4 3 1.218743299662 92.44951540 301.04256858 C 13 12 4 1.460851561684 178.71781016 260.97356430 C 12 4 3 1.470571999072 87.48348039 119.66575772 O 15 12 4 1.203593731212 123.08950722 62.32850316 O 14 13 12 1.192760302050 124.15316003 227.19296430 O 15 12 4 1.343040795291 115.49848345 242.09860931 O 14 13 12 1.364552692619 112.20836910 49.28792056 C 18 15 12 1.429659278429 123.19027331 5.01392479 C 19 14 13 1.426355033954 117.26692507 276.59076076 H 2 1 3 1.092373075921 122.09387799 176.62864348 H 3 1 2 1.021632300271 108.21819727 125.65294592 H 4 3 1 1.103439108525 111.37563354 156.19951368 H 4 3 1 1.098011728497 107.30935476 39.44625678 H 4 3 1 1.108923885407 115.20745134 279.39103216 H 5 1 2 1.104632896242 110.03907315 92.35129407 H 5 1 2 1.100697275240 112.41032144 332.17114026 H 5 1 2 1.102962184709 110.62266826 210.50658085 H 10 9 6 1.103833948755 112.44915993 318.38207078 H 10 9 6 1.099415544624 108.44584255 197.64679350 H 10 9 6 1.103342912641 110.91439681 80.30166245 H 11 9 6 1.102565494089 110.90687570 117.28430371 H 11 9 6 1.098012802974 110.81814057 356.62132866 H 11 9 6 1.103518762045 110.10535793 237.68475148 H 20 18 15 1.102318497712 110.59765399 280.39480114 H 20 18 15 1.098238210398 105.63991901 161.91481419 H 20 18 15 1.098077176027 111.79433925 42.84076784 H 21 19 14 1.105356930952 111.23291034 50.02663177 H 21 19 14 1.103673877295 110.62257264 288.15065754 H 21 19 14 1.098439381589 106.99399402 168.82091343 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.537969561885 0.00000000 0.00000000 N 1 2 0 2.696049958029 120.31876482 0.00000000 C 3 1 2 2.762393231593 112.82888184 249.43289364 C 1 2 3 2.860470592151 120.59634913 184.67821149 S 2 1 3 3.352413638804 124.45149501 3.24379566 O 6 2 1 2.767904915094 112.81415437 317.25321047 O 6 2 1 2.788972058785 106.54356857 91.34488088 N 6 2 1 3.262175051295 98.68946823 204.83437551 C 9 6 2 2.772980841437 112.88749154 281.48971893 C 9 6 2 2.781980931845 113.54586433 147.56486130 C 4 3 1 6.426425213689 121.58839694 81.27120156 C 12 4 3 2.303091063912 92.44951540 301.04256858 C 13 12 4 2.760609373894 178.71781016 260.97356430 C 12 4 3 2.778978338459 87.48348039 119.66575772 O 15 12 4 2.274462528496 123.08950722 62.32850316 O 14 13 12 2.253990314289 124.15316003 227.19296430 O 15 12 4 2.537979289783 115.49848345 242.09860931 O 14 13 12 2.578630884354 112.20836910 49.28792056 C 18 15 12 2.701664501051 123.19027331 5.01392479 C 19 14 13 2.695420383914 117.26692507 276.59076076 H 2 1 3 2.064285949561 122.09387799 176.62864348 H 3 1 2 1.930605257080 108.21819727 125.65294592 H 4 3 1 2.085197720570 111.37563354 156.19951368 H 4 3 1 2.074941458692 107.30935476 39.44625678 H 4 3 1 2.095562446783 115.20745134 279.39103216 H 5 1 2 2.087453652417 110.03907315 92.35129407 H 5 1 2 2.080016406557 112.41032144 332.17114026 H 5 1 2 2.084296465171 110.62266826 210.50658085 H 10 9 6 2.085943860472 112.44915993 318.38207078 H 10 9 6 2.077594286716 108.44584255 197.64679350 H 10 9 6 2.085015936694 110.91439681 80.30166245 H 11 9 6 2.083546828539 110.90687570 117.28430371 H 11 9 6 2.074943489160 110.81814057 356.62132866 H 11 9 6 2.085348243909 110.10535793 237.68475148 H 20 18 15 2.083080073032 110.59765399 280.39480114 H 20 18 15 2.075369447460 105.63991901 161.91481419 H 20 18 15 2.075065136600 111.79433925 42.84076784 H 21 19 14 2.088821879731 111.23291034 50.02663177 H 21 19 14 2.085641369251 110.62257264 288.15065754 H 21 19 14 2.075749605916 106.99399402 168.82091343 ************************************************************ * Program running with 16 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 /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 188 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 17766 Shell pairs after pre-screening ... 13822 Total number of primitive shell pairs ... 64604 Primitive shell pairs kept ... 32177 la=0 lb=0: 4439 shell pairs la=1 lb=0: 5184 shell pairs la=1 lb=1: 1552 shell pairs la=2 lb=0: 1585 shell pairs la=2 lb=1: 923 shell pairs la=2 lb=2: 139 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp... done ( 0.7 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2007.012277302920 Eh SHARK setup successfully completed in 2.3 seconds Maximum memory used throughout the entire GTOINT-calculation: 30.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.602e-04 Time for diagonalization ... 0.046 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 ... 0.084 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-12 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 ... 472565 Total number of batches ... 7403 Average number of points per batch ... 63 Average number of grid points per atom ... 11526 Time for grid setup = 10.198 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm ****Turning on KDIIS(Cayley)**** 0 -1426.5969836441 0.000000000000 0.00526980 0.00010989 0.0144134 0.015390137 1 -1426.6016970299 -0.004713385784 0.00838105 0.00018863 0.0129921 0.013916999 2 -1426.6093224152 -0.007625385280 0.01396700 0.00030782 0.0104076 0.011244759 3 -1426.6184656347 -0.009143219529 0.02173554 0.00047259 0.0062353 0.006759028 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -1426.62367181 -0.0052061715 0.000393 0.000393 0.000881 0.000015 5 -1426.62367876 -0.0000069560 0.000145 0.000562 0.000897 0.000013 6 -1426.62367557 0.0000031906 0.000342 0.000394 0.000676 0.000009 7 -1426.62367984 -0.0000042708 0.000034 0.000064 0.000264 0.000004 8 -1426.62367975 0.0000000877 0.000052 0.000050 0.000138 0.000002 9 -1426.62367993 -0.0000001777 0.000018 0.000068 0.000120 0.000001 10 -1426.62367990 0.0000000293 0.000032 0.000046 0.000079 0.000001 11 -1426.62367994 -0.0000000416 0.000002 0.000006 0.000021 0.000000 12 -1426.62367994 0.0000000008 0.000003 0.000003 0.000010 0.000000 13 -1426.62367995 -0.0000000014 0.000001 0.000002 0.000004 0.000000 14 -1426.62367995 0.0000000001 0.000001 0.000002 0.000003 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Total Energy : -1426.62367995 Eh -38820.40392 eV Last Energy change ... -3.4333e-11 Tolerance : 1.0000e-09 Last MAX-Density change ... 9.0397e-07 Tolerance : 1.0000e-08 **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.en.tmp) **** **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 2 min 9 sec Maximum memory used throughout the entire SCF-calculation: 176.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.078078657 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1426.701758602534 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ 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 ... 41 Basis set dimensions ... 398 Integral neglect threshold ... 1.0e-12 Integral primitive cutoff ... 1.0e-14 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) SHARK-RIJK-Gradient ... InCore (phase-1: 1.5 sec)(LinEq:( 11.3 sec)(2Indx: 0.1 sec)(phase-2:PHASE 2 DONE 3.1 sec) Exchange-correlation gradient ... done Dispersion correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002257856 0.000136061 -0.000549884 2 C : 0.003071106 0.000790745 0.000571706 3 N : 0.002897894 0.006037310 0.001140841 4 C : -0.000568892 -0.000658647 -0.003424830 5 C : -0.000381124 -0.000315229 0.002861689 6 S : 0.000208604 0.001370937 0.006479271 7 O : -0.001108581 0.002845084 -0.003546589 8 O : 0.000494956 -0.004859830 0.003441186 9 N : -0.001984933 -0.006262500 -0.007519500 10 C : 0.000868535 0.002043777 0.001713620 11 C : 0.000742866 0.000824514 0.002431808 12 C : -0.002652930 0.004466722 -0.001366079 13 C : 0.001834856 -0.008612895 -0.003346257 14 C : 0.005008653 -0.004386091 0.001746025 15 C : -0.007071038 0.004293766 0.000310041 16 O : -0.000673569 0.001428212 0.000019705 17 O : -0.004280506 0.003782487 -0.004088350 18 O : 0.004790966 -0.002248881 0.001083502 19 O : -0.000259726 0.002817376 0.001980350 20 C : 0.000440250 0.001111155 -0.000623317 21 C : 0.000405558 -0.002314552 0.000743931 22 H : 0.000251633 -0.000770413 -0.000171192 23 H : -0.001228842 -0.002984529 -0.001921860 24 H : 0.000563516 0.001054435 0.002678931 25 H : 0.001442698 -0.001858647 -0.001365090 26 H : -0.000312256 0.000602665 0.000565137 27 H : -0.000252912 -0.001180266 0.000247982 28 H : -0.000169502 -0.000185731 -0.000975841 29 H : -0.000635637 0.000472695 0.000249772 30 H : -0.000608633 0.000251401 0.000377388 31 H : 0.001056543 0.000223086 0.000364148 32 H : -0.000030671 -0.000643860 -0.001118976 33 H : 0.000562066 -0.000938311 -0.000436409 34 H : 0.000617119 0.000506845 0.000568481 35 H : -0.000709573 0.000557098 -0.000673401 36 H : 0.000234373 0.000374615 0.000674939 37 H : 0.000091764 0.000449239 -0.000589511 38 H : 0.000107610 0.001751672 0.001247755 39 H : 0.000063081 0.000368816 0.000337274 40 H : 0.000061657 -0.000524676 0.000148401 41 H : -0.000629121 0.000184342 -0.000266797 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000496651 0.0000610586 0.0000264359 Norm of the cartesian gradient ... 0.0261210931 RMS gradient ... 0.0023552596 MAX gradient ... 0.0086128950 ------- TIMINGS ------- Total SCF gradient time ... 26.343 sec One electron gradient .... 0.245 sec ( 0.9%) RI-JK gradient .... 18.289 sec ( 69.4%) XC gradient .... 7.264 sec ( 27.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 240.1 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).... dihedral-internal angle (18, 13, 11, 14) reaching linearity! 179.3136 done !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! SERIOUS PROBLEM WITH INTERNALS - ANGLE IS APPROACHING 180 OR 0 DEGREES ! ! REBUILDING A NEW SET OF INTERNALS ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Making redundant internal coordinates ... (new redundants).... done New number of internal coordinates ... 239 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 .... 41 Number of internal coordinates .... 239 Current Energy .... -1426.701758603 Eh Current gradient norm .... 0.026121093 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (read) Using the updated cartesian Hessian... done Diagonalizing the Hessian .... done Dimension of the hessian .... 239 Lowest eigenvalues of the non projected Hessian: -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.792917659 Lowest eigenvalues of augmented Hessian: -0.006007826 0.000060757 0.000154764 0.000297273 0.000500834 Length of the computed step .... 0.768464157 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.006008 iter: 1 x= -0.009047 g= 164.675772 f(x)= 0.500537 iter: 2 x= -0.012934 g= 54.097512 f(x)= 0.210239 iter: 3 x= -0.016709 g= 20.842630 f(x)= 0.078681 iter: 4 x= -0.018807 g= 10.621680 f(x)= 0.022290 iter: 5 x= -0.019215 g= 7.796589 f(x)= 0.003177 iter: 6 x= -0.019227 g= 7.372785 f(x)= 0.000087 iter: 7 x= -0.019227 g= 7.360932 f(x)= 0.000000 iter: 8 x= -0.019227 g= 7.360923 f(x)= 0.000000 The output lambda is .... -0.019227 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0194053868 Transforming coordinates: Iter 0: RMS(Cart)= 0.0622363739 RMS(Int)= 0.0194253927 Iter 1: RMS(Cart)= 0.0014381719 RMS(Int)= 0.0005709969 Iter 2: RMS(Cart)= 0.0000533639 RMS(Int)= 0.0000176011 Iter 3: RMS(Cart)= 0.0000026117 RMS(Int)= 0.0000012316 Iter 4: RMS(Cart)= 0.0000001200 RMS(Int)= 0.0000000463 Iter 5: RMS(Cart)= 0.0000000061 RMS(Int)= 0.0000000030 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0012719645 0.0000080000 NO MAX gradient 0.0086022524 0.0000300000 NO RMS step 0.0194053868 0.0001000000 NO MAX step 0.1046649618 0.0002000000 NO ........................................................ Max(Bonds) 0.0554 Max(Angles) 2.12 Max(Dihed) 3.95 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) 1.3430 0.002733 0.0008 1.3439 2. B(N 2,C 0) 1.4267 0.001461 0.0020 1.4287 3. B(C 3,N 2) 1.4618 -0.001186 0.0019 1.4637 4. B(C 4,C 0) 1.5137 0.001679 0.0024 1.5161 5. B(S 5,C 1) 1.7740 -0.000922 0.0032 1.7772 6. B(O 6,S 5) 1.4647 0.004169 -0.0052 1.4595 7. B(O 7,S 5) 1.4759 0.000707 -0.0021 1.4738 8. B(N 8,S 5) 1.7263 0.003777 -0.0061 1.7202 9. B(C 9,N 8) 1.4674 -0.000332 -0.0090 1.4584 10. B(C 10,N 8) 1.4722 0.000654 -0.0049 1.4672 11. B(C 11,C 3) 3.4007 -0.000598 0.0137 3.4144 12. B(C 12,O 7) 2.9648 -0.000940 -0.0089 2.9559 13. B(C 12,C 11) 1.2187 0.008602 -0.0040 1.2148 14. B(C 13,O 7) 2.8180 -0.000704 0.0088 2.8268 15. B(C 13,C 12) 1.4609 -0.000148 -0.0049 1.4560 16. B(C 14,C 11) 1.4706 0.003659 -0.0079 1.4627 17. B(O 15,C 14) 1.2036 0.000885 0.0003 1.2039 18. B(O 16,C 13) 1.1928 -0.003402 0.0004 1.1931 19. B(O 16,O 7) 2.7783 -0.002723 0.0514 2.8298 20. B(O 17,C 14) 1.3430 0.003719 -0.0023 1.3408 21. B(O 18,C 13) 1.3646 -0.000756 0.0019 1.3664 22. B(C 19,O 17) 1.4297 0.000419 -0.0016 1.4281 23. B(C 20,O 18) 1.4264 0.001382 0.0044 1.4307 24. B(H 21,C 1) 1.0924 0.000802 0.0011 1.0935 25. B(H 22,N 2) 1.0216 0.001169 -0.0009 1.0208 26. B(H 23,C 11) 3.1308 -0.000956 0.0154 3.1461 27. B(H 23,C 14) 2.9587 -0.001517 0.0064 2.9650 28. B(H 23,C 3) 1.1034 0.001594 -0.0032 1.1002 29. B(H 23,O 15) 2.9207 0.001158 -0.0059 2.9148 30. B(H 24,C 13) 3.3601 0.001120 -0.0010 3.3591 31. B(H 24,C 3) 1.0980 0.001905 -0.0011 1.0970 32. B(H 24,C 14) 3.2996 0.002325 -0.0096 3.2900 33. B(H 24,O 18) 3.2577 0.001442 -0.0232 3.2345 34. B(H 24,C 12) 2.6852 -0.000993 0.0123 2.6975 35. B(H 24,C 11) 2.6610 -0.001262 0.0098 2.6708 36. B(H 25,C 3) 1.1089 0.000257 -0.0006 1.1084 37. B(H 26,C 4) 1.1046 0.000536 0.0034 1.1081 38. B(H 27,C 4) 1.1007 0.000557 0.0011 1.1018 39. B(H 28,C 4) 1.1030 0.000542 0.0006 1.1036 40. B(H 29,C 9) 1.1038 0.000903 -0.0002 1.1036 41. B(H 29,O 16) 3.2622 0.000668 0.0124 3.2747 42. B(H 30,C 9) 1.0994 0.000677 0.0021 1.1015 43. B(H 31,C 9) 1.1033 0.000554 -0.0038 1.0995 44. B(H 32,C 10) 1.1026 0.000545 -0.0056 1.0969 45. B(H 33,C 10) 1.0980 0.000499 -0.0040 1.0940 46. B(H 34,C 10) 1.1035 0.000483 0.0016 1.1051 47. B(H 35,C 19) 1.1023 0.000547 0.0015 1.1038 48. B(H 36,C 19) 1.0982 0.000581 0.0009 1.0992 49. B(H 37,O 7) 3.2068 0.002554 -0.0554 3.1514 50. B(H 37,C 19) 1.0981 0.000319 0.0017 1.0998 51. B(H 38,C 20) 1.1054 0.000459 0.0057 1.1111 52. B(H 39,C 20) 1.1037 0.000455 0.0121 1.1158 53. B(H 40,C 20) 1.0984 0.000536 0.0053 1.1038 54. A(C 1,C 0,N 2) 120.32 -0.000341 -0.53 119.79 55. A(C 1,C 0,C 4) 120.60 -0.000101 0.37 120.96 56. A(N 2,C 0,C 4) 118.92 0.000444 0.21 119.13 57. A(C 0,C 1,S 5) 124.45 0.000556 -0.25 124.20 58. A(C 0,C 1,H 21) 122.09 -0.000049 0.13 122.23 59. A(S 5,C 1,H 21) 113.16 -0.000535 0.18 113.35 60. A(C 0,N 2,C 3) 112.83 -0.002293 1.30 114.12 61. A(C 0,N 2,H 22) 108.22 -0.000516 0.46 108.67 62. A(C 3,N 2,H 22) 111.44 0.001001 -0.05 111.38 63. A(H 24,C 3,H 25) 107.81 -0.000129 -0.11 107.71 64. A(N 2,C 3,H 23) 111.38 0.000882 -0.53 110.85 65. A(N 2,C 3,H 25) 115.21 0.000354 0.02 115.23 66. A(H 23,C 3,H 24) 106.96 0.000103 -0.14 106.82 67. A(N 2,C 3,C 11) 121.59 0.000556 -0.20 121.38 68. A(C 11,C 3,H 23) 66.60 -0.000127 0.11 66.71 69. A(N 2,C 3,H 24) 107.31 -0.000544 0.71 108.02 70. A(C 11,C 3,H 25) 120.62 -0.001002 0.33 120.95 71. A(H 23,C 3,H 25) 107.82 -0.000697 0.04 107.86 72. A(C 11,C 3,H 24) 40.37 0.000223 -0.25 40.12 73. A(H 26,C 4,H 27) 107.82 -0.000449 0.21 108.02 74. A(C 0,C 4,H 28) 110.62 -0.000150 0.21 110.83 75. A(H 27,C 4,H 28) 108.66 -0.000158 0.05 108.70 76. A(C 0,C 4,H 27) 112.41 -0.000076 -0.06 112.35 77. A(H 26,C 4,H 28) 107.11 -0.000302 -0.14 106.97 78. A(C 0,C 4,H 26) 110.04 0.001105 -0.26 109.77 79. A(C 1,S 5,N 8) 98.69 0.000227 0.40 99.09 80. A(C 1,S 5,O 7) 106.54 -0.001811 0.31 106.85 81. A(C 1,S 5,O 6) 112.81 -0.000311 0.14 112.95 82. A(O 7,S 5,N 8) 109.55 0.000631 -0.69 108.86 83. A(O 6,S 5,O 7) 120.29 0.001846 -0.25 120.04 84. A(O 6,S 5,N 8) 106.79 -0.000813 0.20 106.99 85. A(C 12,O 7,O 16) 48.13 -0.000337 -0.37 47.75 86. A(S 5,O 7,O 16) 151.71 -0.000053 -0.20 151.51 87. A(C 13,O 7,O 16) 24.60 -0.000530 -0.23 24.37 88. A(C 12,O 7,C 13) 29.12 0.000054 -0.07 29.06 89. A(S 5,O 7,C 13) 140.48 0.000055 0.38 140.86 90. A(S 5,O 7,C 12) 136.10 -0.000110 1.03 137.13 91. A(C 9,N 8,C 10) 115.50 -0.000215 0.64 116.14 92. A(S 5,N 8,C 10) 113.55 -0.000420 0.63 114.18 93. A(S 5,N 8,C 9) 112.89 -0.000671 0.03 112.92 94. A(H 30,C 9,H 31) 107.10 0.000092 -0.05 107.05 95. A(H 29,C 9,H 31) 108.67 0.000408 -0.16 108.52 96. A(N 8,C 9,H 31) 110.91 -0.000458 0.15 111.06 97. A(H 29,C 9,H 30) 109.10 0.000175 0.38 109.48 98. A(N 8,C 9,H 30) 108.45 0.000202 -0.15 108.30 99. A(N 8,C 9,H 29) 112.45 -0.000390 -0.16 112.29 100. A(H 33,C 10,H 34) 107.61 -0.000139 0.06 107.67 101. A(H 32,C 10,H 34) 108.74 0.000093 -0.06 108.68 102. A(N 8,C 10,H 34) 110.11 -0.000488 0.44 110.55 103. A(H 32,C 10,H 33) 108.57 -0.000074 -0.05 108.52 104. A(N 8,C 10,H 33) 110.82 0.000605 -0.29 110.53 105. A(N 8,C 10,H 32) 110.91 -0.000002 -0.10 110.81 106. A(C 3,C 11,C 14) 87.48 0.000004 -0.42 87.06 107. A(C 3,C 11,C 12) 92.45 -0.000417 0.03 92.48 108. A(O 7,C 12,C 13) 69.86 0.000051 0.69 70.54 109. A(O 7,C 12,C 11) 111.36 0.000384 -1.25 110.11 110. A(O 7,C 13,O 18) 113.57 0.000549 -1.17 112.40 111. A(O 16,C 13,O 18) 123.60 0.000849 -0.28 123.32 112. A(C 12,C 13,O 18) 112.21 -0.000874 0.27 112.48 113. A(O 7,C 13,O 16) 75.84 -0.000662 2.12 77.96 114. A(O 7,C 13,C 12) 81.02 -0.000106 -0.62 80.40 115. A(C 12,C 13,O 16) 124.15 0.000011 0.03 124.19 116. A(C 11,C 14,O 15) 123.09 0.003129 0.16 123.25 117. A(O 15,C 14,O 17) 121.41 0.001351 -0.05 121.36 118. A(C 11,C 14,O 17) 115.50 -0.004479 -0.11 115.39 119. A(O 7,O 16,C 13) 79.56 0.001191 -1.88 77.68 120. A(C 14,O 17,C 19) 123.19 0.004660 -0.69 122.50 121. A(C 13,O 18,C 20) 117.27 0.002063 -0.75 116.51 122. A(H 36,C 19,H 37) 109.54 0.000025 0.04 109.58 123. A(H 35,C 19,H 37) 109.61 0.000149 -0.15 109.47 124. A(O 17,C 19,H 37) 111.79 0.000211 0.01 111.81 125. A(H 35,C 19,H 36) 109.57 0.000061 0.12 109.69 126. A(O 17,C 19,H 36) 105.64 -0.000238 -0.15 105.49 127. A(O 17,C 19,H 35) 110.60 -0.000221 0.13 110.72 128. A(H 39,C 20,H 40) 109.60 0.000086 1.02 110.62 129. A(H 38,C 20,H 40) 108.88 -0.000099 -0.53 108.34 130. A(O 18,C 20,H 40) 106.99 -0.000117 -0.47 106.52 131. A(H 38,C 20,H 39) 109.46 0.000041 -0.31 109.15 132. A(O 18,C 20,H 39) 110.62 0.000178 -0.52 110.10 133. A(O 18,C 20,H 38) 111.23 -0.000095 0.83 112.06 134. D(S 5,C 1,C 0,N 2) 3.24 0.001383 -1.51 1.73 135. D(H 21,C 1,C 0,N 2) 176.63 0.001040 -0.78 175.85 136. D(H 21,C 1,C 0,C 4) 1.31 0.000994 -1.53 -0.22 137. D(S 5,C 1,C 0,C 4) -172.08 0.001337 -2.26 -174.34 138. D(H 22,N 2,C 0,C 1) 125.65 -0.000990 0.18 125.83 139. D(C 3,N 2,C 0,C 4) 64.83 -0.001618 2.06 66.89 140. D(H 22,N 2,C 0,C 4) -58.95 -0.000970 0.92 -58.03 141. D(C 3,N 2,C 0,C 1) -110.57 -0.001638 1.32 -109.25 142. D(C 11,C 3,N 2,C 0) 81.27 -0.000304 0.69 81.96 143. D(H 25,C 3,N 2,C 0) -80.61 0.000201 0.14 -80.47 144. D(H 24,C 3,N 2,H 22) 161.43 -0.001731 2.03 163.46 145. D(H 24,C 3,N 2,C 0) 39.45 -0.000135 0.53 39.98 146. D(H 25,C 3,N 2,H 22) 41.38 -0.001395 1.63 43.01 147. D(C 11,C 3,N 2,H 22) -156.74 -0.001899 2.18 -154.56 148. D(H 23,C 3,N 2,C 0) 156.20 0.000146 0.50 156.69 149. D(H 23,C 3,N 2,H 22) -81.82 -0.001450 1.99 -79.82 150. D(H 28,C 4,C 0,C 1) -149.49 -0.000546 1.83 -147.67 151. D(H 27,C 4,C 0,C 1) -27.83 -0.000910 1.99 -25.84 152. D(H 26,C 4,C 0,N 2) -83.04 -0.000778 1.33 -81.70 153. D(H 26,C 4,C 0,C 1) 92.35 -0.000769 2.04 94.39 154. D(H 27,C 4,C 0,N 2) 156.78 -0.000920 1.29 158.07 155. D(H 28,C 4,C 0,N 2) 35.12 -0.000555 1.12 36.24 156. D(N 8,S 5,C 1,H 21) 30.93 0.001003 -1.02 29.91 157. D(N 8,S 5,C 1,C 0) -155.17 0.000708 -0.35 -155.51 158. D(O 7,S 5,C 1,H 21) -82.56 0.000766 -0.51 -83.07 159. D(O 7,S 5,C 1,C 0) 91.34 0.000471 0.16 91.50 160. D(O 6,S 5,C 1,H 21) 143.35 0.000091 -0.55 142.80 161. D(O 6,S 5,C 1,C 0) -42.75 -0.000204 0.13 -42.62 162. D(C 12,O 7,S 5,O 6) 81.37 -0.000136 -0.04 81.33 163. D(C 12,O 7,S 5,C 1) -48.57 0.000528 -0.32 -48.89 164. D(C 12,O 7,S 5,N 8) -154.40 0.000832 -0.63 -155.02 165. D(O 16,O 7,S 5,N 8) -70.15 -0.000176 0.16 -69.99 166. D(O 16,O 7,S 5,O 6) 165.62 -0.001145 0.75 166.37 167. D(O 16,O 7,S 5,C 1) 35.68 -0.000481 0.47 36.15 168. D(C 13,O 7,S 5,N 8) -110.46 0.000858 0.05 -110.41 169. D(C 13,O 7,S 5,O 6) 125.31 -0.000111 0.64 125.95 170. D(C 13,O 7,S 5,C 1) -4.63 0.000553 0.35 -4.28 171. D(C 10,N 8,S 5,O 6) 30.45 0.002184 -2.22 28.22 172. D(C 10,N 8,S 5,C 1) 147.56 0.001673 -1.85 145.72 173. D(C 9,N 8,S 5,O 7) 32.59 -0.001455 0.06 32.65 174. D(C 9,N 8,S 5,O 6) 164.37 0.000764 -0.62 163.75 175. D(C 10,N 8,S 5,O 7) -101.34 -0.000035 -1.54 -102.88 176. D(C 9,N 8,S 5,C 1) -78.51 0.000253 -0.24 -78.75 177. D(H 31,C 9,N 8,C 10) -146.71 0.000187 -0.45 -147.16 178. D(H 31,C 9,N 8,S 5) 80.30 0.001741 -2.08 78.23 179. D(H 30,C 9,N 8,C 10) -29.37 0.000158 -0.51 -29.88 180. D(H 30,C 9,N 8,S 5) -162.35 0.001712 -2.14 -164.50 181. D(H 29,C 9,N 8,S 5) -41.62 0.001822 -1.87 -43.48 182. D(H 29,C 9,N 8,C 10) 91.37 0.000268 -0.24 91.13 183. D(H 34,C 10,N 8,S 5) -122.32 0.000038 -1.00 -123.32 184. D(H 33,C 10,N 8,C 9) -136.06 0.001613 -2.19 -138.25 185. D(H 33,C 10,N 8,S 5) -3.38 -0.000066 -0.83 -4.21 186. D(H 32,C 10,N 8,C 9) -15.39 0.001923 -2.52 -17.91 187. D(H 34,C 10,N 8,C 9) 105.01 0.001717 -2.36 102.64 188. D(H 32,C 10,N 8,S 5) 117.28 0.000244 -1.15 116.13 189. D(C 14,C 11,C 3,H 24) -160.94 -0.001950 1.20 -159.74 190. D(C 14,C 11,C 3,H 23) 18.12 -0.001279 0.40 18.52 191. D(C 14,C 11,C 3,N 2) 119.67 -0.000451 -0.11 119.55 192. D(C 12,C 11,C 3,H 25) 101.96 0.000142 -0.32 101.63 193. D(C 12,C 11,C 3,H 24) 20.44 -0.001087 0.47 20.91 194. D(C 12,C 11,C 3,H 23) -160.50 -0.000416 -0.33 -160.83 195. D(C 14,C 11,C 3,H 25) -79.42 -0.000721 0.40 -79.02 196. D(C 12,C 11,C 3,N 2) -58.96 0.000412 -0.84 -59.80 197. D(O 7,C 12,C 11,C 3) 61.99 -0.000211 0.03 62.03 198. D(C 13,C 12,O 7,O 16) -25.84 0.000542 -0.13 -25.97 199. D(C 13,C 12,O 7,S 5) 114.87 0.000297 -0.77 114.09 200. D(C 11,C 12,O 7,O 16) 154.60 0.000709 0.17 154.77 201. D(C 11,C 12,O 7,C 13) -179.56 0.000167 0.30 -179.26 202. D(C 11,C 12,O 7,S 5) -64.69 0.000464 -0.48 -65.17 203. D(O 18,C 13,C 12,O 7) -111.89 -0.000559 1.50 -110.39 204. D(O 16,C 13,C 12,O 7) 66.02 -0.000950 2.23 68.24 205. D(O 18,C 13,C 11,C 3) -49.89 -0.000764 1.73 -48.16 206. D(O 16,C 13,C 11,C 3) 128.49 -0.000983 2.16 130.65 207. D(O 18,C 13,O 7,O 16) -120.84 -0.000672 -0.49 -121.33 208. D(O 18,C 13,O 7,C 12) 110.40 -0.001000 0.05 110.45 209. D(O 18,C 13,O 7,S 5) 11.72 -0.000712 -1.60 10.12 210. D(O 16,C 13,O 7,C 12) -128.76 -0.000328 0.54 -128.22 211. D(O 7,C 13,C 11,C 3) 62.21 -0.000133 0.14 62.35 212. D(O 16,C 13,O 7,S 5) 132.56 -0.000040 -1.11 131.45 213. D(C 12,C 13,O 7,O 16) 128.76 0.000328 -0.54 128.22 214. D(C 12,C 13,O 7,S 5) -98.68 0.000288 -1.65 -100.33 215. D(O 17,C 14,C 13,O 18) -167.61 -0.000131 1.98 -165.63 216. D(O 17,C 14,C 13,O 16) 10.61 -0.000611 2.34 12.95 217. D(O 15,C 14,C 13,O 7) 124.43 -0.000226 -0.48 123.95 218. D(O 15,C 14,C 13,O 18) 12.41 -0.000763 1.09 13.50 219. D(O 15,C 14,C 13,O 16) -169.37 -0.001243 1.44 -167.92 220. D(O 17,C 14,C 12,O 7) -55.58 0.000302 0.00 -55.58 221. D(O 15,C 14,C 12,O 7) 124.30 -0.000269 -0.64 123.65 222. D(O 17,C 14,C 11,C 3) -117.90 0.000339 0.14 -117.76 223. D(O 17,C 14,C 13,O 7) -55.59 0.000406 0.41 -55.18 224. D(O 15,C 14,C 11,C 3) 62.33 0.000161 -0.49 61.84 225. D(O 7,O 16,C 13,O 18) 109.12 0.000221 -0.09 109.03 226. D(O 7,O 16,C 13,C 12) -68.55 0.000693 -0.91 -69.46 227. D(C 13,O 16,O 7,C 12) 30.64 0.000081 0.39 31.03 228. D(C 13,O 16,O 7,S 5) -81.47 0.000857 -1.23 -82.70 229. D(C 19,O 17,C 14,O 15) -175.21 -0.000255 1.13 -174.09 230. D(C 19,O 17,C 14,C 11) 5.01 -0.000434 0.50 5.52 231. D(C 20,O 18,C 13,O 7) -173.08 -0.001697 3.95 -169.13 232. D(C 20,O 18,C 13,O 16) 98.67 -0.001568 2.14 100.81 233. D(C 20,O 18,C 13,C 12) -83.41 -0.001977 2.87 -80.54 234. D(H 37,C 19,O 17,C 14) 42.84 -0.000868 1.46 44.30 235. D(H 36,C 19,O 17,C 14) 161.91 -0.000869 1.43 163.34 236. D(H 35,C 19,O 17,C 14) -79.61 -0.001049 1.55 -78.05 237. D(H 40,C 20,O 18,C 13) 168.82 -0.000759 0.34 169.16 238. D(H 39,C 20,O 18,C 13) -71.85 -0.000625 0.99 -70.86 239. D(H 38,C 20,O 18,C 13) 50.03 -0.000515 0.81 50.83 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.468521 -0.017930 -0.118049 C 0.753646 -0.569187 -0.025896 N -0.623570 1.394141 0.034241 C -1.284663 1.792948 1.277768 C -1.702354 -0.881181 -0.294067 S 2.237557 0.344011 0.324443 O 2.314092 1.606473 -0.403833 O 2.416146 0.324132 1.787166 N 3.385836 -0.718838 -0.390197 C 3.693325 -1.870250 0.450381 C 4.533991 -0.039802 -1.001251 C 0.441748 2.024716 4.214395 C 0.762446 0.853588 4.179298 C 1.123912 -0.556312 4.142023 C 0.063469 3.437455 4.238156 O -1.078831 3.814261 4.288893 O 2.232926 -0.968454 4.297730 O 1.083418 4.306440 4.190749 O 0.053209 -1.363141 3.877858 C 2.437302 3.891133 4.006328 C -0.807099 -1.664268 4.980682 H 0.910368 -1.650474 -0.069510 H -1.116201 1.758567 -0.782141 H -1.021307 2.826705 1.547102 H -0.909328 1.149679 2.083141 H -2.390227 1.714499 1.271209 H -2.158190 -1.089546 0.694161 H -1.473602 -1.846066 -0.774251 H -2.464681 -0.357963 -0.896561 H 3.832519 -1.590528 1.508853 H 4.614378 -2.339762 0.070248 H 2.897543 -2.626675 0.390861 H 5.464430 -0.306631 -0.485194 H 4.408376 1.045888 -0.951997 H 4.627651 -0.318606 -2.066543 H 2.856427 3.496266 4.947995 H 2.984260 4.796816 3.708465 H 2.527381 3.130048 3.217486 H -1.126001 -0.748653 5.523300 H -0.291407 -2.351010 5.692988 H -1.704451 -2.146788 4.556135 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.000 -0.885376 -0.033883 -0.223080 1 C 6.0000 0 12.000 1.424184 -1.075607 -0.048936 2 N 7.0000 0 14.003 -1.178377 2.634545 0.064706 3 C 6.0000 0 12.000 -2.427661 3.388180 2.414632 4 C 6.0000 0 12.000 -3.216984 -1.665190 -0.555705 5 S 16.0000 0 31.972 4.228370 0.650086 0.613108 6 O 8.0000 0 15.995 4.372999 3.035795 -0.763134 7 O 8.0000 0 15.995 4.565854 0.612520 3.377254 8 N 7.0000 0 14.003 6.398303 -1.358408 -0.737365 9 C 6.0000 0 12.000 6.979373 -3.534261 0.851098 10 C 6.0000 0 12.000 8.568002 -0.075215 -1.892090 11 C 6.0000 0 12.000 0.834783 3.826159 7.964053 12 C 6.0000 0 12.000 1.440814 1.613048 7.897728 13 C 6.0000 0 12.000 2.123886 -1.051278 7.827290 14 C 6.0000 0 12.000 0.119939 6.495849 8.008954 15 O 8.0000 0 15.995 -2.038696 7.207909 8.104833 16 O 8.0000 0 15.995 4.219619 -1.830112 8.121533 17 O 8.0000 0 15.995 2.047363 8.137992 7.919367 18 O 8.0000 0 15.995 0.100550 -2.575963 7.328090 19 C 6.0000 0 12.000 4.605834 7.353176 7.570863 20 C 6.0000 0 12.000 -1.525197 -3.145010 9.412125 21 H 1.0000 0 1.008 1.720347 -3.118943 -0.131355 22 H 1.0000 0 1.008 -2.109315 3.323210 -1.478032 23 H 1.0000 0 1.008 -1.929991 5.341699 2.923600 24 H 1.0000 0 1.008 -1.718380 2.172578 3.936567 25 H 1.0000 0 1.008 -4.516874 3.239934 2.402237 26 H 1.0000 0 1.008 -4.078388 -2.058944 1.311774 27 H 1.0000 0 1.008 -2.784705 -3.488559 -1.463123 28 H 1.0000 0 1.008 -4.657572 -0.676452 -1.694254 29 H 1.0000 0 1.008 7.242411 -3.005662 2.851319 30 H 1.0000 0 1.008 8.719911 -4.421509 0.132749 31 H 1.0000 0 1.008 5.475562 -4.963695 0.738620 32 H 1.0000 0 1.008 10.326275 -0.579449 -0.916883 33 H 1.0000 0 1.008 8.330624 1.976442 -1.799013 34 H 1.0000 0 1.008 8.744993 -0.602077 -3.905201 35 H 1.0000 0 1.008 5.397864 6.606985 9.350355 36 H 1.0000 0 1.008 5.639434 9.064668 7.007983 37 H 1.0000 0 1.008 4.776058 5.914933 6.080167 38 H 1.0000 0 1.008 -2.127834 -1.414749 10.437523 39 H 1.0000 0 1.008 -0.550679 -4.442765 10.758188 40 H 1.0000 0 1.008 -3.220946 -4.056842 8.609848 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343899706394 0.00000000 0.00000000 N 1 2 0 1.428697835373 119.78875033 0.00000000 C 3 1 2 1.463711208576 114.13364075 250.74956266 C 1 2 3 1.516090308764 120.96462643 183.92855351 S 2 1 3 1.777262026372 124.19854789 1.73074948 O 6 2 1 1.459470884361 112.94727237 317.38283333 O 6 2 1 1.473719274254 106.85203607 91.50972464 N 6 2 1 1.720146073137 99.09001901 204.48786734 C 9 6 2 1.458379397067 112.89959900 281.25185288 C 9 6 2 1.467221121062 114.17001230 145.72005591 C 4 3 1 3.414379919483 121.38733466 81.95333715 C 12 4 3 1.214750556189 92.47567431 300.19612389 C 13 12 4 1.455976469462 179.04679651 288.99814676 C 12 4 3 1.462700307668 87.06336860 119.54880416 O 15 12 4 1.203913070256 123.25456626 61.83740440 O 14 13 12 1.193322048364 124.18222008 201.51881563 O 15 12 4 1.340774759974 115.38349953 242.24465204 O 14 13 12 1.366440977670 112.46948763 22.89003635 C 18 15 12 1.428108362383 122.49768154 5.51520046 C 19 14 13 1.430743589502 116.51427912 279.45420339 H 2 1 3 1.093455541138 122.22440715 175.84761272 H 3 1 2 1.020769887580 108.66177321 125.82028128 H 4 3 1 1.100250718217 110.84604612 156.69103112 H 4 3 1 1.096949156028 108.02511599 39.97895207 H 4 3 1 1.108362997831 115.22679889 279.52380466 H 5 1 2 1.108059325310 109.77460772 94.38950094 H 5 1 2 1.101775183041 112.35105188 334.16762128 H 5 1 2 1.103583929190 110.83021792 212.33635350 H 10 9 6 1.103621949950 112.28915264 316.51717333 H 10 9 6 1.101490467738 108.29579557 195.50474916 H 10 9 6 1.099540754131 111.06010137 78.22697670 H 11 9 6 1.096917332709 110.80936043 116.13238735 H 11 9 6 1.094042017832 110.52847081 355.79293941 H 11 9 6 1.105147733315 110.54940995 236.68559688 H 20 18 15 1.103776226596 110.72284634 281.94557712 H 20 18 15 1.099156909396 105.49336786 163.33977723 H 20 18 15 1.099834918313 111.80856055 44.29906762 H 21 19 14 1.111072396303 112.06035404 50.83405128 H 21 19 14 1.115765832206 110.10305860 289.14532566 H 21 19 14 1.103769016846 106.52188733 169.15774269 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539602396542 0.00000000 0.00000000 N 1 2 0 2.699847636981 119.78875033 0.00000000 C 3 1 2 2.766013323359 114.13364075 250.74956266 C 1 2 3 2.864995477856 120.96462643 183.92855351 S 2 1 3 3.358538498061 124.19854789 1.73074948 O 6 2 1 2.758000271874 112.94727237 317.38283333 O 6 2 1 2.784925826621 106.85203607 91.50972464 N 6 2 1 3.250604988569 99.09001901 204.48786734 C 9 6 2 2.755937659809 112.89959900 281.25185288 C 9 6 2 2.772646096713 114.17001230 145.72005591 C 4 3 1 6.452242964983 121.38733466 81.95333715 C 12 4 3 2.295545872226 92.47567431 300.19612389 C 13 12 4 2.751396784716 179.04679651 288.99814676 C 12 4 3 2.764102997494 87.06336860 119.54880416 O 15 12 4 2.275065991832 123.25456626 61.83740440 O 14 13 12 2.255051860978 124.18222008 201.51881563 O 15 12 4 2.533697103624 115.38349953 242.24465204 O 14 13 12 2.582199225964 112.46948763 22.89003635 C 18 15 12 2.698733694467 122.49768154 5.51520046 C 19 14 13 2.703713552023 116.51427912 279.45420339 H 2 1 3 2.066331512370 122.22440715 175.84761272 H 3 1 2 1.928975533280 108.66177321 125.82028128 H 4 3 1 2.079172536079 110.84604612 156.69103112 H 4 3 1 2.072933487729 108.02511599 39.97895207 H 4 3 1 2.094502522872 115.22679889 279.52380466 H 5 1 2 2.093928664973 109.77460772 94.38950094 H 5 1 2 2.082053357098 112.35105188 334.16762128 H 5 1 2 2.085471391966 110.83021792 212.33635350 H 10 9 6 2.085543240789 112.28915264 316.51717333 H 10 9 6 2.081515323151 108.29579557 195.50474916 H 10 9 6 2.077830898393 111.06010137 78.22697670 H 11 9 6 2.072873350372 110.80936043 116.13238735 H 11 9 6 2.067439792706 110.52847081 355.79293941 H 11 9 6 2.088426553490 110.54940995 236.68559688 H 20 18 15 2.085834781399 110.72284634 281.94557712 H 20 18 15 2.077105536967 105.49336786 163.33977723 H 20 18 15 2.078386788134 111.80856055 44.29906762 H 21 19 14 2.099622543972 112.06035404 50.83405128 H 21 19 14 2.108491852456 110.10305860 289.14532566 H 21 19 14 2.085821156946 106.52188733 169.15774269 ************************************************************ * Program running with 16 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 /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 188 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 17766 Shell pairs after pre-screening ... 13835 Total number of primitive shell pairs ... 64604 Primitive shell pairs kept ... 32201 la=0 lb=0: 4447 shell pairs la=1 lb=0: 5182 shell pairs la=1 lb=1: 1554 shell pairs la=2 lb=0: 1588 shell pairs la=2 lb=1: 926 shell pairs la=2 lb=2: 138 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp... done ( 0.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2009.529566434855 Eh SHARK setup successfully completed in 2.3 seconds Maximum memory used throughout the entire GTOINT-calculation: 30.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.508e-04 Time for diagonalization ... 0.045 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.069 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-12 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 ... 472550 Total number of batches ... 7406 Average number of points per batch ... 63 Average number of grid points per atom ... 11526 Time for grid setup = 10.030 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -1426.62116474 -1426.6211647414 0.002817 0.002817 0.001517 0.000039 1 -1426.62199560 -0.0008308596 0.002565 0.006268 0.013851 0.000350 2 -1426.62587814 -0.0038825385 0.000517 0.001792 0.003898 0.000070 3 -1426.62586626 0.0000118829 0.000960 0.001423 0.003279 0.000043 4 -1426.62593399 -0.0000677329 0.000333 0.000835 0.001662 0.000029 5 -1426.62592998 0.0000040112 0.000417 0.000497 0.001100 0.000016 6 -1426.62594189 -0.0000119131 0.000097 0.000283 0.000640 0.000010 7 -1426.62594103 0.0000008640 0.000176 0.000231 0.000373 0.000006 8 -1426.62594257 -0.0000015433 0.000036 0.000083 0.000199 0.000003 9 -1426.62594246 0.0000001150 0.000039 0.000060 0.000139 0.000002 10 -1426.62594267 -0.0000002166 0.000004 0.000014 0.000030 0.000001 11 -1426.62594267 0.0000000016 0.000005 0.000008 0.000018 0.000000 12 -1426.62594267 -0.0000000035 0.000001 0.000003 0.000010 0.000000 13 -1426.62594267 0.0000000001 0.000002 0.000004 0.000007 0.000000 14 -1426.62594267 -0.0000000004 0.000001 0.000002 0.000003 0.000000 15 -1426.62594267 0.0000000000 0.000001 0.000001 0.000002 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** Total Energy : -1426.62594267 Eh -38820.46549 eV Last Energy change ... -4.0245e-11 Tolerance : 1.0000e-09 Last MAX-Density change ... 7.9199e-07 Tolerance : 1.0000e-08 **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.en.tmp) **** **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 2 min 15 sec Maximum memory used throughout the entire SCF-calculation: 176.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.078173423 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1426.704116097214 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ 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 ... 41 Basis set dimensions ... 398 Integral neglect threshold ... 1.0e-12 Integral primitive cutoff ... 1.0e-14 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) SHARK-RIJK-Gradient ... InCore (phase-1: 1.5 sec)(LinEq:( 11.3 sec)(2Indx: 0.1 sec)(phase-2:PHASE 2 DONE 2.7 sec) Exchange-correlation gradient ... done Dispersion correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001452204 -0.001922891 -0.000792745 2 C : 0.003115029 0.001266913 0.000535577 3 N : 0.003115031 0.006948615 0.000596387 4 C : -0.000967572 0.001097183 -0.001322053 5 C : -0.001210612 -0.000498621 0.000102756 6 S : -0.000034983 0.005076539 0.003396513 7 O : -0.000669380 -0.002041729 0.000222105 8 O : 0.001771237 -0.004596405 -0.000049861 9 N : 0.001790120 -0.007783470 -0.003410346 10 C : -0.003248165 0.004012676 0.000246336 11 C : 0.001942936 0.001684404 0.004723265 12 C : -0.000153576 0.001964513 -0.002183705 13 C : 0.000498551 -0.003850545 -0.002343928 14 C : 0.004415646 -0.001125344 0.000943945 15 C : -0.004981598 0.000896865 0.001764283 16 O : 0.000150881 0.001622762 -0.000780310 17 O : -0.004380459 0.003353870 -0.002697150 18 O : 0.003732154 -0.003165192 0.000830130 19 O : 0.000428652 0.001332744 -0.001306731 20 C : -0.001692988 0.001006327 -0.000443392 21 C : 0.000026584 0.000712245 -0.001412046 22 H : 0.000137871 -0.001511466 0.000342480 23 H : -0.000728776 -0.002484612 -0.001578280 24 H : 0.000417098 -0.000802676 0.001821237 25 H : 0.000454809 -0.000508267 -0.000916567 26 H : 0.000119756 0.000706832 0.000812724 27 H : -0.000893955 -0.001240751 0.002147600 28 H : 0.000156399 -0.000802576 -0.001430107 29 H : -0.001271801 0.000270692 0.000075640 30 H : -0.001259296 0.000853253 0.000152976 31 H : 0.001891044 -0.000069165 -0.000678710 32 H : 0.001723459 0.001220338 -0.000960321 33 H : -0.002891425 -0.000028256 -0.002115936 34 H : 0.000734254 -0.002029217 0.000665032 35 H : -0.000243488 0.000596131 -0.001496453 36 H : 0.000467265 -0.000178656 0.001424165 37 H : 0.000028175 0.001172039 -0.000815402 38 H : 0.000211936 0.000841577 0.000585250 39 H : -0.002214920 0.002282984 0.002904155 40 H : 0.004794366 -0.004265371 0.005095560 41 H : -0.003828057 -0.000014292 -0.002654072 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000569841 0.0000765010 0.0000453048 Norm of the cartesian gradient ... 0.0246880087 RMS gradient ... 0.0022260428 MAX gradient ... 0.0077834705 ------- TIMINGS ------- Total SCF gradient time ... 26.238 sec One electron gradient .... 0.324 sec ( 1.2%) RI-JK gradient .... 17.653 sec ( 67.3%) XC gradient .... 7.646 sec ( 29.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 240.1 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 .... 41 Number of internal coordinates .... 239 Current Energy .... -1426.704116097 Eh Current gradient norm .... 0.024688009 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 .... 0.779729823 Lowest eigenvalues of augmented Hessian: -0.008485674 0.000085972 0.000189799 0.000284821 0.000331826 Length of the computed step .... 0.802991124 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.008486 iter: 1 x= -0.013255 g= 116.322458 f(x)= 0.554795 iter: 2 x= -0.019144 g= 38.940138 f(x)= 0.229313 iter: 3 x= -0.024710 g= 15.190778 f(x)= 0.084547 iter: 4 x= -0.027765 g= 7.771232 f(x)= 0.023745 iter: 5 x= -0.028359 g= 5.700763 f(x)= 0.003384 iter: 6 x= -0.028376 g= 5.387987 f(x)= 0.000094 iter: 7 x= -0.028376 g= 5.379149 f(x)= 0.000000 iter: 8 x= -0.028376 g= 5.379142 f(x)= 0.000000 The output lambda is .... -0.028376 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0194053868 Transforming coordinates: Iter 0: RMS(Cart)= 0.0632949464 RMS(Int)= 0.0193461425 Iter 1: RMS(Cart)= 0.0015695306 RMS(Int)= 0.0005454205 Iter 2: RMS(Cart)= 0.0000597460 RMS(Int)= 0.0000195447 Iter 3: RMS(Cart)= 0.0000031226 RMS(Int)= 0.0000011258 Iter 4: RMS(Cart)= 0.0000001308 RMS(Int)= 0.0000000549 Iter 5: RMS(Cart)= 0.0000000071 RMS(Int)= 0.0000000026 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0023574947 0.0000002000 NO RMS gradient 0.0013404675 0.0000080000 NO MAX gradient 0.0080937284 0.0000300000 NO RMS step 0.0194053868 0.0001000000 NO MAX step 0.0627670969 0.0002000000 NO ........................................................ Max(Bonds) 0.0332 Max(Angles) 2.06 Max(Dihed) 3.47 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) 1.3439 0.003380 -0.0054 1.3385 2. B(N 2,C 0) 1.4287 0.004290 -0.0029 1.4258 3. B(C 3,N 2) 1.4637 0.000745 0.0036 1.4673 4. B(C 4,C 0) 1.5161 0.003809 -0.0037 1.5124 5. B(S 5,C 1) 1.7773 0.000111 0.0099 1.7872 6. B(O 6,S 5) 1.4595 -0.001912 -0.0028 1.4567 7. B(O 7,S 5) 1.4737 -0.000888 0.0016 1.4754 8. B(N 8,S 5) 1.7201 0.002409 -0.0118 1.7084 9. B(C 9,N 8) 1.4584 -0.005642 0.0176 1.4760 10. B(C 10,N 8) 1.4672 -0.000995 0.0017 1.4689 11. B(C 11,C 3) 3.4144 -0.000574 0.0129 3.4273 12. B(C 12,O 7) 2.9559 -0.000299 0.0052 2.9611 13. B(C 12,C 11) 1.2148 0.002240 -0.0040 1.2107 14. B(C 13,O 7) 2.8267 0.000139 0.0073 2.8341 15. B(C 13,C 12) 1.4560 -0.001682 -0.0017 1.4543 16. B(C 14,C 11) 1.4627 0.000548 -0.0030 1.4597 17. B(O 15,C 14) 1.2039 0.000177 -0.0081 1.1959 18. B(O 16,C 13) 1.1933 -0.003667 0.0073 1.2007 19. B(O 16,O 7) 2.8297 -0.001949 0.0265 2.8562 20. B(O 17,C 14) 1.3408 0.000877 -0.0139 1.3269 21. B(O 18,C 13) 1.3664 -0.000029 0.0002 1.3667 22. B(C 19,O 17) 1.4281 -0.001400 -0.0008 1.4273 23. B(C 20,O 18) 1.4307 0.004038 -0.0192 1.4115 24. B(H 21,C 1) 1.0935 0.001501 -0.0022 1.0913 25. B(H 22,N 2) 1.0208 0.000727 -0.0024 1.0183 26. B(H 23,C 11) 3.1461 -0.001227 0.0181 3.1643 27. B(H 23,C 14) 2.9651 -0.000501 -0.0002 2.9649 28. B(H 23,C 3) 1.1003 -0.000046 -0.0051 1.0952 29. B(H 23,O 15) 2.9148 0.000941 -0.0053 2.9095 30. B(H 24,C 13) 3.3591 0.000568 -0.0072 3.3519 31. B(H 24,C 3) 1.0969 0.000701 -0.0020 1.0949 32. B(H 24,C 14) 3.2900 0.000835 -0.0192 3.2708 33. B(H 24,O 18) 3.2345 0.000976 -0.0121 3.2223 34. B(H 24,C 12) 2.6975 -0.000403 0.0129 2.7104 35. B(H 24,C 11) 2.6708 -0.000648 0.0086 2.6794 36. B(H 25,C 3) 1.1084 -0.000174 -0.0009 1.1075 37. B(H 26,C 4) 1.1081 0.002516 -0.0012 1.1069 38. B(H 27,C 4) 1.1018 0.001359 -0.0021 1.0997 39. B(H 28,C 4) 1.1036 0.000966 -0.0025 1.1010 40. B(H 29,C 9) 1.1036 0.000237 0.0042 1.1079 41. B(H 29,O 16) 3.2747 0.000041 -0.0126 3.2621 42. B(H 30,C 9) 1.1015 0.001845 0.0048 1.1063 43. B(H 31,C 9) 1.0995 -0.002035 0.0122 1.1118 44. B(H 32,C 10) 1.0969 -0.003441 0.0031 1.1000 45. B(H 33,C 10) 1.0940 -0.002069 0.0031 1.0971 46. B(H 34,C 10) 1.1051 0.001271 -0.0023 1.1029 47. B(H 35,C 19) 1.1038 0.001456 -0.0020 1.1017 48. B(H 36,C 19) 1.0992 0.001201 -0.0021 1.0970 49. B(H 37,O 7) 3.1514 0.001611 -0.0332 3.1182 50. B(H 37,C 19) 1.0998 0.000528 0.0012 1.1010 51. B(H 38,C 20) 1.1111 0.003936 -0.0248 1.0862 52. B(H 39,C 20) 1.1158 0.008094 -0.0162 1.0995 53. B(H 40,C 20) 1.1038 0.004140 -0.0277 1.0760 54. A(C 1,C 0,N 2) 119.79 -0.001244 -0.19 119.60 55. A(C 1,C 0,C 4) 120.96 0.000102 0.27 121.24 56. A(N 2,C 0,C 4) 119.13 0.001137 -0.07 119.06 57. A(C 0,C 1,S 5) 124.20 0.000903 -0.30 123.90 58. A(C 0,C 1,H 21) 122.22 -0.000434 0.00 122.23 59. A(S 5,C 1,H 21) 113.35 -0.000502 0.34 113.69 60. A(C 0,N 2,C 3) 114.13 -0.001764 2.06 116.20 61. A(C 0,N 2,H 22) 108.66 -0.000713 0.74 109.40 62. A(C 3,N 2,H 22) 111.36 0.001274 -0.68 110.68 63. A(H 24,C 3,H 25) 107.71 -0.000239 -0.09 107.61 64. A(N 2,C 3,H 23) 110.85 0.000982 -1.11 109.73 65. A(N 2,C 3,H 25) 115.23 0.000706 -0.37 114.86 66. A(H 23,C 3,H 24) 106.82 -0.000151 -0.04 106.78 67. A(N 2,C 3,C 11) 121.39 0.000002 0.08 121.47 68. A(C 11,C 3,H 23) 66.71 -0.000332 0.29 67.00 69. A(N 2,C 3,H 24) 108.03 -0.000765 1.40 109.43 70. A(C 11,C 3,H 25) 120.95 -0.000844 0.57 121.51 71. A(H 23,C 3,H 25) 107.86 -0.000619 0.26 108.12 72. A(C 11,C 3,H 24) 40.12 0.000177 -0.32 39.81 73. A(H 26,C 4,H 27) 108.02 -0.000112 0.24 108.26 74. A(C 0,C 4,H 28) 110.83 0.000750 0.04 110.87 75. A(H 27,C 4,H 28) 108.70 -0.000382 0.15 108.86 76. A(C 0,C 4,H 27) 112.35 -0.000314 0.05 112.40 77. A(H 26,C 4,H 28) 106.97 -0.000437 0.02 106.99 78. A(C 0,C 4,H 26) 109.77 0.000460 -0.49 109.29 79. A(C 1,S 5,N 8) 99.09 0.000599 0.42 99.51 80. A(C 1,S 5,O 7) 106.85 -0.001240 0.71 107.57 81. A(C 1,S 5,O 6) 112.95 0.000162 0.45 113.40 82. A(O 7,S 5,N 8) 108.85 0.000468 -1.25 107.60 83. A(O 6,S 5,O 7) 120.04 0.000850 -0.64 119.39 84. A(O 6,S 5,N 8) 106.99 -0.000830 0.43 107.41 85. A(C 12,O 7,O 16) 47.75 -0.000769 -0.18 47.57 86. A(S 5,O 7,O 16) 151.51 0.000366 0.14 151.65 87. A(C 13,O 7,O 16) 24.36 -0.000628 -0.01 24.35 88. A(C 12,O 7,C 13) 29.06 -0.000305 -0.10 28.96 89. A(S 5,O 7,C 13) 140.86 0.000546 0.58 141.44 90. A(S 5,O 7,C 12) 137.14 0.000390 0.95 138.09 91. A(C 9,N 8,C 10) 116.13 0.000466 0.73 116.86 92. A(S 5,N 8,C 10) 114.17 -0.000489 1.05 115.22 93. A(S 5,N 8,C 9) 112.90 -0.001086 0.40 113.30 94. A(H 30,C 9,H 31) 107.05 0.000358 -0.09 106.97 95. A(H 29,C 9,H 31) 108.52 0.000734 0.20 108.72 96. A(N 8,C 9,H 31) 111.06 -0.000362 0.07 111.13 97. A(H 29,C 9,H 30) 109.49 0.000984 -0.68 108.81 98. A(N 8,C 9,H 30) 108.30 -0.000422 0.54 108.83 99. A(N 8,C 9,H 29) 112.29 -0.001200 -0.07 112.22 100. A(H 33,C 10,H 34) 107.67 -0.000212 -0.10 107.56 101. A(H 32,C 10,H 34) 108.68 -0.000050 -0.10 108.57 102. A(N 8,C 10,H 34) 110.55 0.000450 0.36 110.91 103. A(H 32,C 10,H 33) 108.52 0.000069 0.12 108.64 104. A(N 8,C 10,H 33) 110.53 0.000113 -0.12 110.41 105. A(N 8,C 10,H 32) 110.81 -0.000373 -0.15 110.66 106. A(C 3,C 11,C 14) 87.06 0.000258 -0.90 86.17 107. A(C 3,C 11,C 12) 92.48 0.000069 0.02 92.49 108. A(O 7,C 12,C 13) 70.55 0.000251 0.13 70.67 109. A(O 7,C 12,C 11) 110.11 0.000746 -1.01 109.09 110. A(O 7,C 13,O 18) 112.40 0.000547 -0.14 112.26 111. A(O 16,C 13,O 18) 123.33 0.000586 -0.52 122.82 112. A(C 12,C 13,O 18) 112.47 -0.000588 0.58 113.05 113. A(O 7,C 13,O 16) 77.96 -0.000587 0.91 78.88 114. A(O 7,C 13,C 12) 80.40 0.000054 -0.03 80.37 115. A(C 12,C 13,O 16) 124.18 0.000000 -0.04 124.15 116. A(C 11,C 14,O 15) 123.25 0.003138 -1.00 122.26 117. A(O 15,C 14,O 17) 121.36 0.000195 0.05 121.41 118. A(C 11,C 14,O 17) 115.38 -0.003338 0.94 116.33 119. A(O 7,O 16,C 13) 77.68 0.001215 -0.91 76.77 120. A(C 14,O 17,C 19) 122.50 0.003999 -2.06 120.44 121. A(C 13,O 18,C 20) 116.51 0.000379 -1.54 114.97 122. A(H 36,C 19,H 37) 109.58 0.000094 0.06 109.64 123. A(H 35,C 19,H 37) 109.47 0.000118 -0.17 109.29 124. A(O 17,C 19,H 37) 111.81 0.000425 -0.10 111.70 125. A(H 35,C 19,H 36) 109.69 0.000429 0.04 109.73 126. A(O 17,C 19,H 36) 105.49 -0.000884 0.07 105.56 127. A(O 17,C 19,H 35) 110.72 -0.000202 0.12 110.85 128. A(H 39,C 20,H 40) 110.62 0.002026 -1.03 109.59 129. A(H 38,C 20,H 40) 108.35 -0.001232 0.46 108.80 130. A(O 18,C 20,H 40) 106.52 -0.001624 0.79 107.31 131. A(H 38,C 20,H 39) 109.15 -0.000605 0.65 109.81 132. A(O 18,C 20,H 39) 110.10 -0.001282 0.17 110.27 133. A(O 18,C 20,H 38) 112.06 0.002765 -1.04 111.02 134. D(S 5,C 1,C 0,N 2) 1.73 0.000744 -1.59 0.14 135. D(H 21,C 1,C 0,N 2) 175.85 0.000296 -1.02 174.82 136. D(H 21,C 1,C 0,C 4) -0.22 0.000336 -1.28 -1.51 137. D(S 5,C 1,C 0,C 4) -174.34 0.000785 -1.85 -176.19 138. D(H 22,N 2,C 0,C 1) 125.82 -0.000699 0.54 126.36 139. D(C 3,N 2,C 0,C 4) 66.89 -0.000940 1.95 68.84 140. D(H 22,N 2,C 0,C 4) -58.04 -0.000777 0.81 -57.23 141. D(C 3,N 2,C 0,C 1) -109.25 -0.000861 1.68 -107.57 142. D(C 11,C 3,N 2,C 0) 81.95 -0.000163 1.02 82.97 143. D(H 25,C 3,N 2,C 0) -80.48 0.000458 -0.04 -80.52 144. D(H 24,C 3,N 2,H 22) 163.46 -0.001240 2.64 166.11 145. D(H 24,C 3,N 2,C 0) 39.98 0.000048 0.63 40.61 146. D(H 25,C 3,N 2,H 22) 43.01 -0.000831 1.97 44.98 147. D(C 11,C 3,N 2,H 22) -154.56 -0.001451 3.04 -151.53 148. D(H 23,C 3,N 2,C 0) 156.69 -0.000039 0.80 157.49 149. D(H 23,C 3,N 2,H 22) -79.83 -0.001327 2.81 -77.01 150. D(H 28,C 4,C 0,C 1) -147.66 -0.000686 1.61 -146.05 151. D(H 27,C 4,C 0,C 1) -25.83 -0.000859 1.87 -23.96 152. D(H 26,C 4,C 0,N 2) -81.71 -0.000759 1.61 -80.10 153. D(H 26,C 4,C 0,C 1) 94.39 -0.000891 1.87 96.26 154. D(H 27,C 4,C 0,N 2) 158.07 -0.000727 1.61 159.68 155. D(H 28,C 4,C 0,N 2) 36.24 -0.000554 1.35 37.59 156. D(N 8,S 5,C 1,H 21) 29.91 0.000791 -1.67 28.24 157. D(N 8,S 5,C 1,C 0) -155.51 0.000372 -1.16 -156.68 158. D(O 7,S 5,C 1,H 21) -83.07 0.000418 -0.69 -83.76 159. D(O 7,S 5,C 1,C 0) 91.51 -0.000000 -0.18 91.33 160. D(O 6,S 5,C 1,H 21) 142.80 0.000216 -0.81 141.99 161. D(O 6,S 5,C 1,C 0) -42.62 -0.000202 -0.30 -42.92 162. D(C 12,O 7,S 5,O 6) 81.33 -0.000035 -0.13 81.20 163. D(C 12,O 7,S 5,C 1) -48.89 0.000233 -0.94 -49.83 164. D(C 12,O 7,S 5,N 8) -155.02 -0.000091 -1.23 -156.25 165. D(O 16,O 7,S 5,N 8) -70.00 -0.000829 0.14 -69.85 166. D(O 16,O 7,S 5,O 6) 166.36 -0.000773 1.24 167.60 167. D(O 16,O 7,S 5,C 1) 36.14 -0.000505 0.43 36.56 168. D(C 13,O 7,S 5,N 8) -110.40 -0.000168 -0.61 -111.00 169. D(C 13,O 7,S 5,O 6) 125.96 -0.000111 0.49 126.44 170. D(C 13,O 7,S 5,C 1) -4.27 0.000156 -0.32 -4.59 171. D(C 10,N 8,S 5,O 6) 28.22 0.001246 -1.92 26.31 172. D(C 10,N 8,S 5,C 1) 145.72 0.001398 -1.10 144.62 173. D(C 9,N 8,S 5,O 7) 32.65 -0.000537 2.08 34.73 174. D(C 9,N 8,S 5,O 6) 163.75 0.000273 0.68 164.43 175. D(C 10,N 8,S 5,O 7) -102.88 0.000435 -0.51 -103.39 176. D(C 9,N 8,S 5,C 1) -78.75 0.000426 1.49 -77.25 177. D(H 31,C 9,N 8,C 10) -147.16 0.000121 -0.40 -147.56 178. D(H 31,C 9,N 8,S 5) 78.23 0.001579 -3.20 75.03 179. D(H 30,C 9,N 8,C 10) -29.88 0.000094 -0.14 -30.02 180. D(H 30,C 9,N 8,S 5) -164.50 0.001552 -2.94 -167.44 181. D(H 29,C 9,N 8,S 5) -43.48 0.001739 -3.47 -46.95 182. D(H 29,C 9,N 8,C 10) 91.13 0.000281 -0.67 90.46 183. D(H 34,C 10,N 8,S 5) -123.31 0.000024 -0.66 -123.97 184. D(H 33,C 10,N 8,C 9) -138.25 0.001854 -3.18 -141.43 185. D(H 33,C 10,N 8,S 5) -4.21 0.000119 -0.64 -4.85 186. D(H 32,C 10,N 8,C 9) -17.91 0.001770 -3.20 -21.12 187. D(H 34,C 10,N 8,C 9) 102.64 0.001759 -3.20 99.44 188. D(H 32,C 10,N 8,S 5) 116.13 0.000036 -0.67 115.47 189. D(C 14,C 11,C 3,H 24) -159.74 -0.000674 1.94 -157.80 190. D(C 14,C 11,C 3,H 23) 18.52 -0.000489 1.06 19.59 191. D(C 14,C 11,C 3,N 2) 119.55 0.000525 -0.16 119.39 192. D(C 12,C 11,C 3,H 25) 101.63 0.000158 0.02 101.65 193. D(C 12,C 11,C 3,H 24) 20.90 -0.000663 1.17 22.07 194. D(C 12,C 11,C 3,H 23) -160.83 -0.000479 0.29 -160.54 195. D(C 14,C 11,C 3,H 25) -79.02 0.000148 0.79 -78.23 196. D(C 12,C 11,C 3,N 2) -59.80 0.000535 -0.93 -60.73 197. D(O 7,C 12,C 11,C 3) 62.02 0.000007 -0.23 61.79 198. D(C 13,C 12,O 7,O 16) -25.96 0.000413 -0.21 -26.17 199. D(C 13,C 12,O 7,S 5) 114.10 0.000447 -0.25 113.85 200. D(C 11,C 12,O 7,O 16) 154.78 0.000165 0.56 155.33 201. D(C 11,C 12,O 7,C 13) -179.26 -0.000248 0.77 -178.49 202. D(C 11,C 12,O 7,S 5) -65.16 0.000198 0.52 -64.64 203. D(O 18,C 13,C 12,O 7) -110.38 -0.000628 0.17 -110.21 204. D(O 16,C 13,C 12,O 7) 68.25 -0.000715 1.18 69.42 205. D(O 18,C 13,C 11,C 3) -48.16 -0.000868 0.39 -47.77 206. D(O 16,C 13,C 11,C 3) 130.65 -0.000455 0.86 131.50 207. D(O 18,C 13,O 7,O 16) -121.32 -0.000427 0.28 -121.05 208. D(O 18,C 13,O 7,C 12) 110.46 -0.000631 0.66 111.11 209. D(O 18,C 13,O 7,S 5) 10.12 -0.000354 -0.46 9.66 210. D(O 16,C 13,O 7,C 12) -128.22 -0.000203 0.38 -127.84 211. D(O 7,C 13,C 11,C 3) 62.34 -0.000073 0.07 62.42 212. D(O 16,C 13,O 7,S 5) 131.44 0.000074 -0.74 130.71 213. D(C 12,C 13,O 7,O 16) 128.22 0.000203 -0.38 127.84 214. D(C 12,C 13,O 7,S 5) -100.33 0.000277 -1.12 -101.45 215. D(O 17,C 14,C 13,O 18) -165.63 -0.001034 1.18 -164.45 216. D(O 17,C 14,C 13,O 16) 12.95 -0.000313 1.36 14.31 217. D(O 15,C 14,C 13,O 7) 123.95 -0.000394 0.16 124.11 218. D(O 15,C 14,C 13,O 18) 13.50 -0.001277 0.49 13.99 219. D(O 15,C 14,C 13,O 16) -167.92 -0.000556 0.67 -167.24 220. D(O 17,C 14,C 12,O 7) -55.57 0.000224 0.00 -55.57 221. D(O 15,C 14,C 12,O 7) 123.65 -0.000465 -0.14 123.51 222. D(O 17,C 14,C 11,C 3) -117.76 0.000243 0.39 -117.36 223. D(O 17,C 14,C 13,O 7) -55.18 -0.000151 0.85 -54.33 224. D(O 15,C 14,C 11,C 3) 61.84 -0.000585 0.45 62.29 225. D(O 7,O 16,C 13,O 18) 109.03 0.000290 0.42 109.46 226. D(O 7,O 16,C 13,C 12) -69.45 0.000403 -0.71 -70.16 227. D(C 13,O 16,O 7,C 12) 31.03 -0.000006 0.17 31.20 228. D(C 13,O 16,O 7,S 5) -82.69 0.000480 -1.51 -84.20 229. D(C 19,O 17,C 14,O 15) -174.09 -0.000109 0.79 -173.30 230. D(C 19,O 17,C 14,C 11) 5.52 -0.000906 0.85 6.37 231. D(C 20,O 18,C 13,O 7) -169.13 -0.002101 0.73 -168.40 232. D(C 20,O 18,C 13,O 16) 100.81 -0.001960 -0.11 100.70 233. D(C 20,O 18,C 13,C 12) -80.55 -0.002055 0.89 -79.65 234. D(H 37,C 19,O 17,C 14) 44.30 -0.000609 1.41 45.71 235. D(H 36,C 19,O 17,C 14) 163.34 -0.000806 1.47 164.81 236. D(H 35,C 19,O 17,C 14) -78.05 -0.000915 1.62 -76.44 237. D(H 40,C 20,O 18,C 13) 169.16 -0.001117 -0.75 168.41 238. D(H 39,C 20,O 18,C 13) -70.85 -0.000360 -1.42 -72.27 239. D(H 38,C 20,O 18,C 13) 50.83 -0.000150 -1.19 49.65 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.479939 -0.024718 -0.148250 C 0.738185 -0.572030 -0.055927 N -0.639910 1.376597 0.060969 C -1.287643 1.774521 1.316094 C -1.706216 -0.876225 -0.390099 S 2.219904 0.352113 0.324531 O 2.305902 1.623390 -0.381478 O 2.399227 0.323929 1.788807 N 3.386961 -0.691462 -0.359540 C 3.671577 -1.875167 0.474821 C 4.540651 -0.021434 -0.974127 C 0.478166 2.016496 4.243412 C 0.785889 0.845818 4.216237 C 1.128112 -0.566404 4.160150 C 0.087369 3.422912 4.248565 O -1.056138 3.767306 4.310191 O 2.237675 -0.997440 4.316139 O 1.073143 4.307923 4.173625 O 0.052084 -1.368256 3.901287 C 2.416664 3.877220 3.957636 C -0.773577 -1.635352 5.014526 H 0.899065 -1.649136 -0.125719 H -1.123211 1.784655 -0.737111 H -1.010640 2.804532 1.564844 H -0.920941 1.142771 2.131718 H -2.393075 1.706997 1.310982 H -2.194409 -1.097547 0.578356 H -1.463732 -1.830563 -0.879820 H -2.442807 -0.337268 -1.005935 H 3.833691 -1.609272 1.537886 H 4.580876 -2.373570 0.089247 H 2.845071 -2.616275 0.414394 H 5.466053 -0.267709 -0.432869 H 4.404127 1.067067 -0.958093 H 4.657929 -0.326638 -2.027441 H 2.848153 3.460528 4.881751 H 2.970572 4.777226 3.663277 H 2.479282 3.125428 3.155701 H -1.035066 -0.718251 5.534593 H -0.268886 -2.324960 5.706398 H -1.674213 -2.092052 4.642843 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.000 -0.906954 -0.046710 -0.280151 1 C 6.0000 0 12.000 1.394968 -1.080980 -0.105686 2 N 7.0000 0 14.003 -1.209255 2.601392 0.115214 3 C 6.0000 0 12.000 -2.433293 3.353359 2.487058 4 C 6.0000 0 12.000 -3.224281 -1.655826 -0.737181 5 S 16.0000 0 31.972 4.195010 0.665398 0.613274 6 O 8.0000 0 15.995 4.357523 3.067763 -0.720889 7 O 8.0000 0 15.995 4.533882 0.612138 3.380355 8 N 7.0000 0 14.003 6.400428 -1.306674 -0.679432 9 C 6.0000 0 12.000 6.938276 -3.543552 0.897283 10 C 6.0000 0 12.000 8.580586 -0.040505 -1.840833 11 C 6.0000 0 12.000 0.903602 3.810626 8.018887 12 C 6.0000 0 12.000 1.485114 1.598365 7.967533 13 C 6.0000 0 12.000 2.131823 -1.070349 7.861543 14 C 6.0000 0 12.000 0.165104 6.468367 8.028624 15 O 8.0000 0 15.995 -1.995811 7.119177 8.145080 16 O 8.0000 0 15.995 4.228592 -1.884888 8.156320 17 O 8.0000 0 15.995 2.027946 8.140794 7.887008 18 O 8.0000 0 15.995 0.098424 -2.585630 7.372364 19 C 6.0000 0 12.000 4.566833 7.326885 7.478848 20 C 6.0000 0 12.000 -1.461849 -3.090367 9.476081 21 H 1.0000 0 1.008 1.698986 -3.116415 -0.237575 22 H 1.0000 0 1.008 -2.122561 3.372510 -1.392939 23 H 1.0000 0 1.008 -1.909833 5.299797 2.957126 24 H 1.0000 0 1.008 -1.740327 2.159525 4.028363 25 H 1.0000 0 1.008 -4.522256 3.225756 2.477397 26 H 1.0000 0 1.008 -4.146832 -2.074063 1.092934 27 H 1.0000 0 1.008 -2.766053 -3.459262 -1.662619 28 H 1.0000 0 1.008 -4.616236 -0.637344 -1.900942 29 H 1.0000 0 1.008 7.244626 -3.041083 2.906182 30 H 1.0000 0 1.008 8.656602 -4.485397 0.168653 31 H 1.0000 0 1.008 5.376405 -4.944043 0.783091 32 H 1.0000 0 1.008 10.329342 -0.505897 -0.818004 33 H 1.0000 0 1.008 8.322594 2.016464 -1.810534 34 H 1.0000 0 1.008 8.802210 -0.617256 -3.831308 35 H 1.0000 0 1.008 5.382230 6.539451 9.225173 36 H 1.0000 0 1.008 5.613568 9.027649 6.922589 37 H 1.0000 0 1.008 4.685165 5.906202 5.963411 38 H 1.0000 0 1.008 -1.955991 -1.357298 10.458866 39 H 1.0000 0 1.008 -0.508120 -4.393537 10.783529 40 H 1.0000 0 1.008 -3.163805 -3.953405 8.773702 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.338618844670 0.00000000 0.00000000 N 1 2 0 1.425849798745 119.59080747 0.00000000 C 3 1 2 1.467392804075 116.20231874 252.42947650 C 1 2 3 1.512385874633 121.24288251 183.65988178 S 2 1 3 1.787254271888 123.89623036 0.13003916 O 6 2 1 1.456705260619 113.39244907 317.08575236 O 6 2 1 1.475484505434 107.58600872 91.32893490 N 6 2 1 1.708515362722 99.51133584 203.35506500 C 9 6 2 1.475914376870 113.28195370 282.74090247 C 9 6 2 1.468895933357 115.17652326 144.61024546 C 4 3 1 3.427217863250 121.48640828 82.96557604 C 12 4 3 1.210751573633 92.49385853 299.25250699 C 13 12 4 1.454178731866 178.55927674 341.03889167 C 12 4 3 1.459710310084 86.16419306 119.37883940 O 15 12 4 1.195831443719 122.25375426 62.26918736 O 14 13 12 1.200521859395 124.13720516 150.66909284 O 15 12 4 1.326879775235 116.32978576 242.61667588 O 14 13 12 1.366679735342 113.06679436 331.03739692 C 18 15 12 1.427306569354 120.43714988 6.36556407 C 19 14 13 1.411509015722 114.97264033 280.34188819 H 2 1 3 1.091288487916 122.22804087 174.82677162 H 3 1 2 1.018343028066 109.39413199 126.31718375 H 4 3 1 1.095229893368 109.73397077 157.47736599 H 4 3 1 1.094906356452 109.44263949 40.60991614 H 4 3 1 1.107504081747 114.84149876 279.48039612 H 5 1 2 1.106897055489 109.28537193 96.25677302 H 5 1 2 1.099720173749 112.39684088 336.04048384 H 5 1 2 1.101042584790 110.87189298 213.94834742 H 10 9 6 1.107739229653 112.22407834 313.04260801 H 10 9 6 1.106298852980 108.83183502 192.56324493 H 10 9 6 1.111757904685 111.13342315 75.02501624 H 11 9 6 1.099990940455 110.65569677 115.48292178 H 11 9 6 1.097146635191 110.40794084 355.17083699 H 11 9 6 1.102893240993 110.90880081 236.04168370 H 20 18 15 1.101728179447 110.84596922 283.56216651 H 20 18 15 1.097028476120 105.56420786 164.80708972 H 20 18 15 1.101005198068 111.70355089 45.70914013 H 21 19 14 1.086241301512 111.01771663 49.64527850 H 21 19 14 1.099526882773 110.27105899 287.72327034 H 21 19 14 1.076043005603 107.30649730 168.41441637 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.529623014132 0.00000000 0.00000000 N 1 2 0 2.694465627734 119.59080747 0.00000000 C 3 1 2 2.772970530588 116.20231874 252.42947650 C 1 2 3 2.857995111867 121.24288251 183.65988178 S 2 1 3 3.377421105549 123.89623036 0.13003916 O 6 2 1 2.752774000412 113.39244907 317.08575236 O 6 2 1 2.788261630115 107.58600872 91.32893490 N 6 2 1 3.228626131142 99.51133584 203.35506500 C 9 6 2 2.789073969402 113.28195370 282.74090247 C 9 6 2 2.775811033275 115.17652326 144.61024546 C 4 3 1 6.476503162825 121.48640828 82.96557604 C 12 4 3 2.287988890381 92.49385853 299.25250699 C 13 12 4 2.747999553001 178.55927674 341.03889167 C 12 4 3 2.758452720919 86.16419306 119.37883940 O 15 12 4 2.259793930961 122.25375426 62.26918736 O 14 13 12 2.268657532042 124.13720516 150.66909284 O 15 12 4 2.507439387832 116.32978576 242.61667588 O 14 13 12 2.582650412575 113.06679436 331.03739692 C 18 15 12 2.697218525225 120.43714988 6.36556407 C 19 14 13 2.667365475275 114.97264033 280.34188819 H 2 1 3 2.062236375261 122.22804087 174.82677162 H 3 1 2 1.924389433433 109.39413199 126.31718375 H 4 3 1 2.069684552149 109.73397077 157.47736599 H 4 3 1 2.069073155983 109.44263949 40.60991614 H 4 3 1 2.092879406702 114.84149876 279.48039612 H 5 1 2 2.091732293319 109.28537193 96.25677302 H 5 1 2 2.078169952334 112.39684088 336.04048384 H 5 1 2 2.080668947037 110.87189298 213.94834742 H 10 9 6 2.093323771845 112.22407834 313.04260801 H 10 9 6 2.090601854403 108.83183502 192.56324493 H 10 9 6 2.100917967078 111.13342315 75.02501624 H 11 9 6 2.078681627254 110.65569677 115.48292178 H 11 9 6 2.073306669264 110.40794084 355.17083699 H 11 9 6 2.084166180429 110.90880081 236.04168370 H 20 18 15 2.081964533178 110.84596922 283.56216651 H 20 18 15 2.073083380979 105.56420786 164.80708972 H 20 18 15 2.080598296372 111.70355089 45.70914013 H 21 19 14 2.052698575211 111.01771663 49.64527850 H 21 19 14 2.077804685326 110.27105899 287.72327034 H 21 19 14 2.033426588911 107.30649730 168.41441637 ************************************************************ * Program running with 16 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 /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 188 Organizing shell pair data ... done ( 0.2 sec) Shell pair information Total number of shell pairs ... 17766 Shell pairs after pre-screening ... 13847 Total number of primitive shell pairs ... 64604 Primitive shell pairs kept ... 32202 la=0 lb=0: 4450 shell pairs la=1 lb=0: 5189 shell pairs la=1 lb=1: 1555 shell pairs la=2 lb=0: 1587 shell pairs la=2 lb=1: 928 shell pairs la=2 lb=2: 138 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp... done ( 0.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2011.104298265353 Eh SHARK setup successfully completed in 2.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 30.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.439e-04 Time for diagonalization ... 0.046 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 ... 0.090 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-12 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 ... 472530 Total number of batches ... 7406 Average number of points per batch ... 63 Average number of grid points per atom ... 11525 Time for grid setup = 9.769 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm ****Turning on KDIIS(Cayley)**** 0 -1426.6202999931 0.000000000000 0.00196217 0.00004504 0.0044967 0.007173072 1 -1426.6214156546 -0.001115661488 0.00344292 0.00008487 0.0040478 0.006467091 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 2 -1426.62314830 -0.0017326501 0.003251 0.003251 0.005592 0.000142 3 -1426.62527273 -0.0021244275 0.001952 0.003723 0.008734 0.000205 4 -1426.62638410 -0.0011113637 0.001215 0.003493 0.008250 0.000109 5 -1426.62628655 0.0000975425 0.002081 0.002513 0.006291 0.000072 6 -1426.62648387 -0.0001973131 0.000349 0.000680 0.004075 0.000037 7 -1426.62647587 0.0000079951 0.000521 0.000425 0.002442 0.000021 8 -1426.62649922 -0.0000233457 0.000114 0.000295 0.000658 0.000007 9 -1426.62649757 0.0000016512 0.000264 0.000214 0.000474 0.000005 10 -1426.62649959 -0.0000020278 0.000017 0.000074 0.000090 0.000001 11 -1426.62649957 0.0000000255 0.000035 0.000052 0.000059 0.000001 12 -1426.62649961 -0.0000000395 0.000003 0.000007 0.000024 0.000000 13 -1426.62649961 0.0000000011 0.000004 0.000005 0.000015 0.000000 14 -1426.62649961 -0.0000000018 0.000001 0.000003 0.000008 0.000000 15 -1426.62649961 0.0000000001 0.000001 0.000002 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** Total Energy : -1426.62649961 Eh -38820.48065 eV Last Energy change ... -1.1642e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 1.9058e-06 Tolerance : 1.0000e-08 **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.en.tmp) **** **** THE GBW FILE WAS UPDATED (/home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.gbw) **** **** DENSITY /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 2 min 17 sec Maximum memory used throughout the entire SCF-calculation: 180.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.078166800 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1426.704666408655 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ 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 ... 41 Basis set dimensions ... 398 Integral neglect threshold ... 1.0e-12 Integral primitive cutoff ... 1.0e-14 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) SHARK-RIJK-Gradient ... InCore (phase-1: 1.6 sec)(LinEq:( 11.8 sec)(2Indx: 0.1 sec)(phase-2:PHASE 2 DONE 2.6 sec) Exchange-correlation gradient ... done Dispersion correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.003576180 -0.005753785 -0.002002360 2 C : -0.004625174 0.000652090 -0.000794616 3 N : 0.002271190 0.004297212 -0.001586199 4 C : -0.001055178 0.003497912 0.002676592 5 C : -0.001479852 -0.000088177 -0.001481750 6 S : -0.002492733 0.008233381 -0.004857927 7 O : 0.000623430 -0.004026899 0.003711856 8 O : 0.005730038 -0.004426582 0.000539663 9 N : -0.000829972 0.002875249 -0.003496582 10 C : -0.000341361 0.001340308 0.003126544 11 C : 0.001859687 0.001334715 0.000753772 12 C : -0.000225518 -0.002377641 -0.002213549 13 C : -0.000931751 0.004387462 -0.000705524 14 C : -0.007778433 0.005148265 -0.000525671 15 C : -0.005846987 0.007965366 0.000986110 16 O : 0.017110000 -0.003507623 -0.001802976 17 O : 0.005623221 -0.001799573 -0.000470546 18 O : -0.006479228 -0.005877862 0.001919515 19 O : -0.008068982 -0.002723658 0.008502394 20 C : -0.004090445 0.000011596 0.001127668 21 C : -0.006959198 0.002568882 -0.002596296 22 H : -0.000899040 -0.000350724 0.000990089 23 H : -0.000005615 -0.001955781 0.000236396 24 H : 0.000386586 -0.003719595 0.000108022 25 H : -0.001235928 0.001597333 -0.000309531 26 H : 0.000633948 0.000557905 0.000560347 27 H : -0.000051322 -0.000701748 0.001652630 28 H : 0.000223573 0.000402152 -0.000878808 29 H : -0.000225765 -0.000521074 0.000976454 30 H : 0.000601727 0.000808271 0.003014885 31 H : 0.004478311 -0.002616656 0.000128345 32 H : -0.003959422 -0.004760948 -0.001155313 33 H : -0.001387541 -0.000808393 -0.001344019 34 H : 0.000664368 0.000138231 0.000093908 35 H : 0.000115814 0.001453074 -0.000168842 36 H : 0.000041434 0.000014686 0.000290657 37 H : -0.000825967 0.000180696 -0.000380208 38 H : 0.000084098 -0.000046885 0.000188260 39 H : 0.003465634 -0.009846835 -0.007027738 40 H : -0.000559748 0.001168315 -0.002700797 41 H : 0.012865919 0.007277337 0.004915143 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000520054 0.0000489755 0.0000446056 Norm of the cartesian gradient ... 0.0416322639 RMS gradient ... 0.0037538548 MAX gradient ... 0.0171099997 ------- TIMINGS ------- Total SCF gradient time ... 26.943 sec One electron gradient .... 0.241 sec ( 0.9%) RI-JK gradient .... 18.562 sec ( 68.9%) XC gradient .... 7.756 sec ( 28.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 240.1 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 .... 41 Number of internal coordinates .... 239 Current Energy .... -1426.704666409 Eh Current gradient norm .... 0.041632264 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 .... 0.837476178 Lowest eigenvalues of augmented Hessian: -0.007456031 0.000075965 0.000152688 0.000307190 0.000505655 Length of the computed step .... 0.652524631 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.007456 iter: 1 x= -0.011097 g= 92.228794 f(x)= 0.335788 iter: 2 x= -0.015268 g= 32.320129 f(x)= 0.134825 iter: 3 x= -0.018540 g= 13.948049 f(x)= 0.045637 iter: 4 x= -0.019758 g= 8.370907 f(x)= 0.010192 iter: 5 x= -0.019873 g= 7.082610 f(x)= 0.000814 iter: 6 x= -0.019874 g= 6.975455 f(x)= 0.000006 iter: 7 x= -0.019874 g= 6.974638 f(x)= 0.000000 iter: 8 x= -0.019874 g= 6.974638 f(x)= -0.000000 The output lambda is .... -0.019874 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0194053868 Transforming coordinates: Iter 0: RMS(Cart)= 0.0585553227 RMS(Int)= 0.0194339039 Iter 1: RMS(Cart)= 0.0017084465 RMS(Int)= 0.0006410384 Iter 2: RMS(Cart)= 0.0000707095 RMS(Int)= 0.0000240278 Iter 3: RMS(Cart)= 0.0000044555 RMS(Int)= 0.0000018416 Iter 4: RMS(Cart)= 0.0000002073 RMS(Int)= 0.0000000950 Iter 5: RMS(Cart)= 0.0000000131 RMS(Int)= 0.0000000054 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005503114 0.0000002000 NO RMS gradient 0.0024686301 0.0000080000 NO MAX gradient 0.0173892211 0.0000300000 NO RMS step 0.0194053868 0.0001000000 NO MAX step 0.0685640273 0.0002000000 NO ........................................................ Max(Bonds) 0.0361 Max(Angles) 3.24 Max(Dihed) 3.93 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) 1.3386 -0.003260 -0.0027 1.3359 2. B(N 2,C 0) 1.4258 0.004319 -0.0085 1.4173 3. B(C 3,N 2) 1.4674 0.003226 -0.0026 1.4647 4. B(C 4,C 0) 1.5124 0.001712 -0.0077 1.5046 5. B(S 5,C 1) 1.7873 0.003618 -0.0046 1.7826 6. B(O 6,S 5) 1.4567 -0.005277 0.0027 1.4594 7. B(O 7,S 5) 1.4755 0.002174 -0.0059 1.4696 8. B(N 8,S 5) 1.7085 0.001479 -0.0039 1.7047 9. B(C 9,N 8) 1.4759 0.006969 -0.0065 1.4694 10. B(C 10,N 8) 1.4689 0.002227 0.0001 1.4690 11. B(C 11,C 3) 3.4272 -0.000554 0.0087 3.4359 12. B(C 12,O 7) 2.9610 0.001266 -0.0139 2.9471 13. B(C 12,C 11) 1.2108 -0.003911 0.0022 1.2129 14. B(C 13,O 7) 2.8340 0.000874 -0.0058 2.8282 15. B(C 13,C 12) 1.4542 -0.000355 0.0049 1.4591 16. B(C 14,C 11) 1.4597 -0.001297 -0.0072 1.4525 17. B(O 15,C 14) 1.1958 -0.017389 0.0165 1.2123 18. B(O 16,C 13) 1.2005 0.004628 0.0010 1.2015 19. B(O 16,O 7) 2.8565 -0.000074 0.0249 2.8814 20. B(O 17,C 14) 1.3269 -0.012569 0.0090 1.3359 21. B(O 18,C 13) 1.3667 0.000079 0.0128 1.3795 22. B(C 19,O 17) 1.4273 -0.004635 0.0078 1.4351 23. B(C 20,O 18) 1.4115 -0.011219 0.0252 1.4367 24. B(H 21,C 1) 1.0913 0.000150 -0.0023 1.0890 25. B(H 22,N 2) 1.0183 -0.000966 -0.0005 1.0179 26. B(H 23,C 11) 3.1642 -0.001277 0.0171 3.1813 27. B(H 23,C 14) 2.9649 0.001631 0.0073 2.9721 28. B(H 23,C 3) 1.0952 -0.002913 0.0052 1.1004 29. B(H 23,O 15) 2.9096 -0.000473 -0.0089 2.9007 30. B(H 24,C 13) 3.3518 -0.000454 0.0036 3.3553 31. B(H 24,C 3) 1.0949 -0.001647 0.0020 1.0969 32. B(H 24,C 14) 3.2706 -0.000376 -0.0038 3.2668 33. B(H 24,O 18) 3.2223 0.000363 -0.0329 3.1894 34. B(H 24,C 12) 2.7105 0.000021 0.0065 2.7170 35. B(H 24,C 11) 2.6796 0.000093 0.0041 2.6836 36. B(H 25,C 3) 1.1075 -0.000669 0.0030 1.1105 37. B(H 26,C 4) 1.1069 0.001609 -0.0059 1.1010 38. B(H 27,C 4) 1.0997 0.000092 -0.0018 1.0979 39. B(H 28,C 4) 1.1010 -0.000650 0.0003 1.1013 40. B(H 29,C 9) 1.1077 0.002280 -0.0008 1.1070 41. B(H 29,O 16) 3.2619 -0.001132 0.0117 3.2736 42. B(H 30,C 9) 1.1063 0.004815 -0.0040 1.1023 43. B(H 31,C 9) 1.1118 0.006180 -0.0053 1.1064 44. B(H 32,C 10) 1.1000 -0.001647 0.0052 1.1052 45. B(H 33,C 10) 1.0971 0.000055 0.0052 1.1024 46. B(H 34,C 10) 1.1029 -0.000229 0.0009 1.1037 47. B(H 35,C 19) 1.1017 0.000254 -0.0013 1.1005 48. B(H 36,C 19) 1.0970 -0.000167 -0.0019 1.0951 49. B(H 37,O 7) 3.1182 0.000347 -0.0361 3.0821 50. B(H 37,C 19) 1.1010 0.000222 -0.0023 1.0987 51. B(H 38,C 20) 1.0862 -0.012512 0.0239 1.1101 52. B(H 39,C 20) 1.0995 -0.002690 -0.0070 1.0926 53. B(H 40,C 20) 1.0760 -0.015555 0.0331 1.1092 54. A(C 1,C 0,N 2) 119.59 -0.000840 0.25 119.84 55. A(C 1,C 0,C 4) 121.24 -0.000114 0.14 121.38 56. A(N 2,C 0,C 4) 119.07 0.000929 -0.38 118.69 57. A(C 0,C 1,S 5) 123.90 0.000981 -0.36 123.54 58. A(C 0,C 1,H 21) 122.23 -0.001287 0.19 122.42 59. A(S 5,C 1,H 21) 113.69 0.000253 0.26 113.94 60. A(C 0,N 2,C 3) 116.20 0.000162 0.24 116.45 61. A(C 0,N 2,H 22) 109.39 -0.000926 0.66 110.05 62. A(C 3,N 2,H 22) 110.62 0.000469 -0.40 110.22 63. A(H 24,C 3,H 25) 107.61 -0.000311 0.10 107.71 64. A(N 2,C 3,H 23) 109.73 0.000621 -0.36 109.38 65. A(N 2,C 3,H 25) 114.84 0.000399 -0.41 114.43 66. A(H 23,C 3,H 24) 106.78 -0.000663 0.28 107.06 67. A(N 2,C 3,C 11) 121.49 -0.000037 -0.11 121.38 68. A(C 11,C 3,H 23) 67.00 -0.000473 0.48 67.49 69. A(N 2,C 3,H 24) 109.44 -0.000176 0.22 109.66 70. A(C 11,C 3,H 25) 121.50 -0.000494 0.46 121.96 71. A(H 23,C 3,H 25) 108.11 0.000033 0.23 108.34 72. A(C 11,C 3,H 24) 39.82 -0.000187 -0.20 39.62 73. A(H 26,C 4,H 27) 108.26 0.000425 0.09 108.35 74. A(C 0,C 4,H 28) 110.87 0.001069 -0.17 110.71 75. A(H 27,C 4,H 28) 108.86 -0.000212 0.16 109.02 76. A(C 0,C 4,H 27) 112.40 -0.000578 0.14 112.54 77. A(H 26,C 4,H 28) 106.99 -0.000085 0.14 107.13 78. A(C 0,C 4,H 26) 109.29 -0.000608 -0.35 108.93 79. A(C 1,S 5,N 8) 99.51 0.000810 -0.01 99.50 80. A(C 1,S 5,O 7) 107.59 0.000426 0.33 107.91 81. A(C 1,S 5,O 6) 113.39 0.001036 -0.23 113.16 82. A(O 7,S 5,N 8) 107.62 -0.000393 -0.11 107.50 83. A(O 6,S 5,O 7) 119.37 -0.001445 -0.11 119.26 84. A(O 6,S 5,N 8) 107.38 -0.000119 0.13 107.51 85. A(C 12,O 7,O 16) 47.58 0.000588 0.01 47.58 86. A(S 5,O 7,O 16) 151.64 0.000220 -0.54 151.11 87. A(C 13,O 7,O 16) 24.35 0.000852 -0.05 24.31 88. A(C 12,O 7,C 13) 28.96 -0.000174 0.22 29.18 89. A(S 5,O 7,C 13) 141.43 -0.000339 -0.11 141.33 90. A(S 5,O 7,C 12) 138.07 -0.000622 0.62 138.69 91. A(C 9,N 8,C 10) 116.80 0.000736 -0.23 116.57 92. A(S 5,N 8,C 10) 115.18 -0.001423 0.64 115.82 93. A(S 5,N 8,C 9) 113.28 0.000390 0.71 113.99 94. A(H 30,C 9,H 31) 106.96 -0.000901 0.00 106.97 95. A(H 29,C 9,H 31) 108.72 0.000532 -0.10 108.62 96. A(N 8,C 9,H 31) 111.13 0.000257 0.14 111.27 97. A(H 29,C 9,H 30) 108.80 -0.001550 0.38 109.18 98. A(N 8,C 9,H 30) 108.83 0.001985 -0.21 108.63 99. A(N 8,C 9,H 29) 112.22 -0.000399 -0.19 112.03 100. A(H 33,C 10,H 34) 107.56 -0.001006 0.46 108.02 101. A(H 32,C 10,H 34) 108.57 -0.000396 -0.19 108.38 102. A(N 8,C 10,H 34) 110.91 0.001297 -0.06 110.85 103. A(H 32,C 10,H 33) 108.64 0.000164 -0.17 108.47 104. A(N 8,C 10,H 33) 110.41 0.000729 -0.17 110.24 105. A(N 8,C 10,H 32) 110.66 -0.000825 0.14 110.79 106. A(C 3,C 11,C 14) 86.16 0.000511 -0.14 86.03 107. A(C 3,C 11,C 12) 92.49 0.000119 0.06 92.56 108. A(O 7,C 12,C 13) 70.67 -0.000064 0.22 70.89 109. A(O 7,C 12,C 11) 109.10 0.001272 -0.74 108.37 110. A(O 7,C 13,O 18) 112.27 0.000946 -3.24 109.03 111. A(O 16,C 13,O 18) 122.79 -0.000052 -0.18 122.62 112. A(C 12,C 13,O 18) 113.07 0.000197 0.40 113.47 113. A(O 7,C 13,O 16) 78.87 -0.000873 1.46 80.33 114. A(O 7,C 13,C 12) 80.37 0.000239 -0.44 79.93 115. A(C 12,C 13,O 16) 124.14 -0.000144 -0.30 123.83 116. A(C 11,C 14,O 15) 122.25 0.000875 -0.50 121.76 117. A(O 15,C 14,O 17) 121.42 -0.003020 -0.15 121.26 118. A(C 11,C 14,O 17) 116.33 0.002144 0.65 116.98 119. A(O 7,O 16,C 13) 76.77 0.000021 -1.41 75.37 120. A(C 14,O 17,C 19) 120.44 -0.002862 -0.65 119.78 121. A(C 13,O 18,C 20) 114.97 -0.005496 -0.29 114.68 122. A(H 36,C 19,H 37) 109.64 0.000203 -0.08 109.55 123. A(H 35,C 19,H 37) 109.29 0.000025 -0.06 109.23 124. A(O 17,C 19,H 37) 111.70 0.000309 -0.16 111.55 125. A(H 35,C 19,H 36) 109.73 0.000583 -0.09 109.64 126. A(O 17,C 19,H 36) 105.56 -0.001180 0.29 105.86 127. A(O 17,C 19,H 35) 110.85 0.000048 0.11 110.96 128. A(H 39,C 20,H 40) 109.59 0.000894 0.20 109.79 129. A(H 38,C 20,H 40) 108.80 0.000391 0.40 109.19 130. A(O 18,C 20,H 40) 107.31 -0.000210 0.24 107.55 131. A(H 38,C 20,H 39) 109.80 0.001652 -0.68 109.12 132. A(O 18,C 20,H 39) 110.27 -0.001109 -1.17 109.10 133. A(O 18,C 20,H 38) 111.02 -0.001618 1.05 112.07 134. D(S 5,C 1,C 0,N 2) 0.13 0.000218 -0.75 -0.62 135. D(H 21,C 1,C 0,N 2) 174.83 -0.000519 0.37 175.19 136. D(H 21,C 1,C 0,C 4) -1.51 -0.000086 0.32 -1.19 137. D(S 5,C 1,C 0,C 4) -176.21 0.000651 -0.79 -177.00 138. D(H 22,N 2,C 0,C 1) 126.32 0.000038 0.45 126.77 139. D(C 3,N 2,C 0,C 4) 68.85 -0.000452 0.74 69.59 140. D(H 22,N 2,C 0,C 4) -57.26 -0.000422 0.52 -56.74 141. D(C 3,N 2,C 0,C 1) -107.57 0.000008 0.67 -106.90 142. D(C 11,C 3,N 2,C 0) 82.97 -0.000020 0.12 83.08 143. D(H 25,C 3,N 2,C 0) -80.52 0.000549 0.21 -80.31 144. D(H 24,C 3,N 2,H 22) 166.10 -0.000448 1.01 167.11 145. D(H 24,C 3,N 2,C 0) 40.61 0.000288 0.23 40.84 146. D(H 25,C 3,N 2,H 22) 44.97 -0.000187 0.99 45.96 147. D(C 11,C 3,N 2,H 22) -151.54 -0.000755 0.90 -150.65 148. D(H 23,C 3,N 2,C 0) 157.48 -0.000257 0.48 157.96 149. D(H 23,C 3,N 2,H 22) -77.03 -0.000993 1.26 -75.77 150. D(H 28,C 4,C 0,C 1) -146.05 -0.000984 1.37 -144.68 151. D(H 27,C 4,C 0,C 1) -23.96 -0.000892 1.56 -22.40 152. D(H 26,C 4,C 0,N 2) -80.10 -0.000649 1.45 -78.65 153. D(H 26,C 4,C 0,C 1) 96.26 -0.001143 1.52 97.78 154. D(H 27,C 4,C 0,N 2) 159.68 -0.000398 1.49 161.17 155. D(H 28,C 4,C 0,N 2) 37.59 -0.000490 1.30 38.89 156. D(N 8,S 5,C 1,H 21) 28.25 0.000269 -0.93 27.33 157. D(N 8,S 5,C 1,C 0) -156.64 -0.000491 0.10 -156.54 158. D(O 7,S 5,C 1,H 21) -83.77 0.000235 -0.90 -84.67 159. D(O 7,S 5,C 1,C 0) 91.33 -0.000524 0.13 91.46 160. D(O 6,S 5,C 1,H 21) 141.98 0.000960 -0.85 141.13 161. D(O 6,S 5,C 1,C 0) -42.91 0.000201 0.17 -42.74 162. D(C 12,O 7,S 5,O 6) 81.19 0.000459 0.64 81.83 163. D(C 12,O 7,S 5,C 1) -49.83 -0.000179 0.75 -49.08 164. D(C 12,O 7,S 5,N 8) -156.24 -0.001110 0.68 -155.57 165. D(O 16,O 7,S 5,N 8) -69.84 -0.000630 1.34 -68.50 166. D(O 16,O 7,S 5,O 6) 167.59 0.000939 1.31 168.90 167. D(O 16,O 7,S 5,C 1) 36.57 0.000301 1.41 37.98 168. D(C 13,O 7,S 5,N 8) -110.99 -0.001918 1.43 -109.56 169. D(C 13,O 7,S 5,O 6) 126.44 -0.000349 1.39 127.83 170. D(C 13,O 7,S 5,C 1) -4.58 -0.000987 1.50 -3.08 171. D(C 10,N 8,S 5,O 6) 26.30 -0.000518 -1.71 24.59 172. D(C 10,N 8,S 5,C 1) 144.61 0.000948 -1.92 142.69 173. D(C 9,N 8,S 5,O 7) 34.74 0.001607 -0.47 34.27 174. D(C 9,N 8,S 5,O 6) 164.43 -0.000535 -0.57 163.86 175. D(C 10,N 8,S 5,O 7) -103.39 0.001625 -1.61 -105.00 176. D(C 9,N 8,S 5,C 1) -77.26 0.000931 -0.78 -78.04 177. D(H 31,C 9,N 8,C 10) -147.56 0.000118 0.18 -147.38 178. D(H 31,C 9,N 8,S 5) 75.03 0.001093 -1.40 73.62 179. D(H 30,C 9,N 8,C 10) -30.03 0.000386 0.14 -29.88 180. D(H 30,C 9,N 8,S 5) -167.44 0.001361 -1.44 -168.88 181. D(H 29,C 9,N 8,S 5) -46.96 0.000503 -1.23 -48.19 182. D(H 29,C 9,N 8,C 10) 90.45 -0.000471 0.35 90.80 183. D(H 34,C 10,N 8,S 5) -123.96 0.000696 -0.99 -124.94 184. D(H 33,C 10,N 8,C 9) -141.45 0.000952 -2.20 -143.65 185. D(H 33,C 10,N 8,S 5) -4.83 0.000741 -0.56 -5.39 186. D(H 32,C 10,N 8,C 9) -21.13 0.001097 -2.43 -23.57 187. D(H 34,C 10,N 8,C 9) 99.42 0.000908 -2.63 96.80 188. D(H 32,C 10,N 8,S 5) 115.48 0.000885 -0.79 114.69 189. D(C 14,C 11,C 3,H 24) -157.81 0.001095 -0.61 -158.42 190. D(C 14,C 11,C 3,H 23) 19.58 0.000990 -0.82 18.76 191. D(C 14,C 11,C 3,N 2) 119.38 0.001498 -0.96 118.42 192. D(C 12,C 11,C 3,H 25) 101.64 0.000267 -0.64 101.00 193. D(C 12,C 11,C 3,H 24) 22.07 0.000318 -0.05 22.02 194. D(C 12,C 11,C 3,H 23) -160.55 0.000213 -0.26 -160.80 195. D(C 14,C 11,C 3,H 25) -78.23 0.001044 -1.21 -79.44 196. D(C 12,C 11,C 3,N 2) -60.75 0.000721 -0.40 -61.14 197. D(O 7,C 12,C 11,C 3) 61.79 0.000312 -0.12 61.67 198. D(C 13,C 12,O 7,O 16) -26.18 -0.000633 -0.23 -26.41 199. D(C 13,C 12,O 7,S 5) 113.87 0.000135 -1.08 112.79 200. D(C 11,C 12,O 7,O 16) 155.33 -0.000413 -0.01 155.32 201. D(C 11,C 12,O 7,C 13) -178.49 0.000220 0.22 -178.28 202. D(C 11,C 12,O 7,S 5) -64.62 0.000355 -0.86 -65.49 203. D(O 18,C 13,C 12,O 7) -110.21 -0.001117 3.67 -106.54 204. D(O 16,C 13,C 12,O 7) 69.42 -0.000871 1.67 71.09 205. D(O 18,C 13,C 11,C 3) -47.78 -0.000891 3.70 -44.09 206. D(O 16,C 13,C 11,C 3) 131.50 -0.000116 1.44 132.93 207. D(O 18,C 13,O 7,O 16) -121.06 0.000354 -0.45 -121.51 208. D(O 18,C 13,O 7,C 12) 111.10 0.000280 0.27 111.36 209. D(O 18,C 13,O 7,S 5) 9.66 0.001304 -1.53 8.13 210. D(O 16,C 13,O 7,C 12) -127.84 -0.000074 0.72 -127.13 211. D(O 7,C 13,C 11,C 3) 62.41 0.000433 -0.05 62.36 212. D(O 16,C 13,O 7,S 5) 130.72 0.000950 -1.08 129.64 213. D(C 12,C 13,O 7,O 16) 127.84 0.000074 -0.72 127.13 214. D(C 12,C 13,O 7,S 5) -101.44 0.001024 -1.80 -103.24 215. D(O 17,C 14,C 13,O 18) -164.45 -0.001978 3.93 -160.52 216. D(O 17,C 14,C 13,O 16) 14.32 -0.000600 1.39 15.71 217. D(O 15,C 14,C 13,O 7) 124.12 0.000280 -0.55 123.57 218. D(O 15,C 14,C 13,O 18) 13.99 -0.001248 3.30 17.29 219. D(O 15,C 14,C 13,O 16) -167.24 0.000130 0.76 -166.48 220. D(O 17,C 14,C 12,O 7) -55.57 -0.000304 -0.09 -55.66 221. D(O 15,C 14,C 12,O 7) 123.50 -0.000077 -0.43 123.07 222. D(O 17,C 14,C 11,C 3) -117.38 -0.000400 -0.12 -117.50 223. D(O 17,C 14,C 13,O 7) -54.32 -0.000450 0.08 -54.24 224. D(O 15,C 14,C 11,C 3) 62.27 -0.000616 -0.29 61.98 225. D(O 7,O 16,C 13,O 18) 109.43 0.000588 -3.00 106.43 226. D(O 7,O 16,C 13,C 12) -70.16 0.000318 -0.78 -70.94 227. D(C 13,O 16,O 7,C 12) 31.20 -0.000551 0.57 31.77 228. D(C 13,O 16,O 7,S 5) -84.19 -0.000161 -0.87 -85.06 229. D(C 19,O 17,C 14,O 15) -173.29 -0.000758 0.45 -172.84 230. D(C 19,O 17,C 14,C 11) 6.37 -0.000957 0.28 6.65 231. D(C 20,O 18,C 13,O 7) -168.39 -0.002467 2.60 -165.80 232. D(C 20,O 18,C 13,O 16) 100.70 -0.001959 2.93 103.63 233. D(C 20,O 18,C 13,C 12) -79.66 -0.001717 0.93 -78.73 234. D(H 37,C 19,O 17,C 14) 45.71 -0.000384 1.14 46.85 235. D(H 36,C 19,O 17,C 14) 164.81 -0.000694 1.14 165.94 236. D(H 35,C 19,O 17,C 14) -76.44 -0.000666 1.25 -75.18 237. D(H 40,C 20,O 18,C 13) 168.41 -0.000975 1.67 170.08 238. D(H 39,C 20,O 18,C 13) -72.28 -0.000647 1.39 -70.88 239. D(H 38,C 20,O 18,C 13) 49.65 -0.000405 0.44 50.09 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.482420 -0.032527 -0.123987 C 0.733379 -0.577351 -0.025724 N -0.650451 1.359102 0.085497 C -1.292928 1.757098 1.340235 C -1.701748 -0.877570 -0.375140 S 2.204395 0.357994 0.347154 O 2.276654 1.625598 -0.372501 O 2.388204 0.347777 1.805017 N 3.376701 -0.681265 -0.324615 C 3.691499 -1.846687 0.513172 C 4.511020 -0.023020 -0.986360 C 0.497773 2.022964 4.260513 C 0.807475 0.850432 4.241079 C 1.154826 -0.565446 4.180339 C 0.117787 3.424695 4.247346 O -1.042156 3.772083 4.306839 O 2.265997 -0.989926 4.353953 O 1.105566 4.319413 4.155882 O 0.089317 -1.377124 3.850569 C 2.451600 3.874685 3.932668 C -0.814723 -1.649846 4.933329 H 0.899946 -1.650794 -0.102350 H -1.136498 1.775129 -0.706187 H -1.021850 2.797399 1.574991 H -0.917301 1.133691 2.160959 H -2.400511 1.677434 1.334884 H -2.203979 -1.074219 0.584695 H -1.457213 -1.841160 -0.841069 H -2.421578 -0.342325 -1.014110 H 3.883222 -1.561856 1.565616 H 4.586292 -2.343326 0.103635 H 2.871728 -2.589452 0.491912 H 5.453019 -0.227188 -0.445610 H 4.354663 1.067788 -1.015930 H 4.621318 -0.380508 -2.024766 H 2.881491 3.445180 4.850146 H 3.017421 4.766694 3.643712 H 2.502028 3.130002 3.126389 H -1.131360 -0.722935 5.455825 H -0.325291 -2.314655 5.648979 H -1.707390 -2.150276 4.505582 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.000 -0.911641 -0.061467 -0.234302 1 C 6.0000 0 12.000 1.385886 -1.091036 -0.048611 2 N 7.0000 0 14.003 -1.229175 2.568330 0.161565 3 C 6.0000 0 12.000 -2.443280 3.320435 2.532676 4 C 6.0000 0 12.000 -3.215838 -1.658367 -0.708912 5 S 16.0000 0 31.972 4.165702 0.676511 0.656027 6 O 8.0000 0 15.995 4.302253 3.071935 -0.703925 7 O 8.0000 0 15.995 4.513051 0.657203 3.410988 8 N 7.0000 0 14.003 6.381041 -1.287404 -0.613433 9 C 6.0000 0 12.000 6.975922 -3.489732 0.969754 10 C 6.0000 0 12.000 8.524593 -0.043502 -1.863950 11 C 6.0000 0 12.000 0.940654 3.822848 8.051204 12 C 6.0000 0 12.000 1.525906 1.607084 8.014479 13 C 6.0000 0 12.000 2.182305 -1.068538 7.899697 14 C 6.0000 0 12.000 0.222585 6.471736 8.026321 15 O 8.0000 0 15.995 -1.969389 7.128204 8.138746 16 O 8.0000 0 15.995 4.282115 -1.870689 8.227778 17 O 8.0000 0 15.995 2.089217 8.162508 7.853480 18 O 8.0000 0 15.995 0.168784 -2.602387 7.276521 19 C 6.0000 0 12.000 4.632852 7.322094 7.431666 20 C 6.0000 0 12.000 -1.539603 -3.117756 9.322640 21 H 1.0000 0 1.008 1.700652 -3.119548 -0.193414 22 H 1.0000 0 1.008 -2.147670 3.354508 -1.334500 23 H 1.0000 0 1.008 -1.931017 5.286318 2.976301 24 H 1.0000 0 1.008 -1.733448 2.142365 4.083622 25 H 1.0000 0 1.008 -4.536309 3.169890 2.522564 26 H 1.0000 0 1.008 -4.164916 -2.029979 1.104914 27 H 1.0000 0 1.008 -2.753733 -3.479288 -1.589391 28 H 1.0000 0 1.008 -4.576120 -0.646901 -1.916391 29 H 1.0000 0 1.008 7.338226 -2.951480 2.958586 30 H 1.0000 0 1.008 8.666837 -4.428245 0.195842 31 H 1.0000 0 1.008 5.426779 -4.893356 0.929579 32 H 1.0000 0 1.008 10.304712 -0.429324 -0.842081 33 H 1.0000 0 1.008 8.229121 2.017826 -1.919830 34 H 1.0000 0 1.008 8.733025 -0.719057 -3.826254 35 H 1.0000 0 1.008 5.445228 6.510448 9.165448 36 H 1.0000 0 1.008 5.702099 9.007746 6.885619 37 H 1.0000 0 1.008 4.728148 5.914846 5.908020 38 H 1.0000 0 1.008 -2.137961 -1.366150 10.310016 39 H 1.0000 0 1.008 -0.614711 -4.374063 10.675023 40 H 1.0000 0 1.008 -3.226500 -4.063433 8.514315 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.335910397746 0.00000000 0.00000000 N 1 2 0 1.417303032052 119.83264913 0.00000000 C 3 1 2 1.464767853919 116.44917299 253.12845050 C 1 2 3 1.504639007871 121.38246944 183.61795244 S 2 1 3 1.782637171771 123.53153608 359.39055030 O 6 2 1 1.459433135002 113.16895934 317.25237531 O 6 2 1 1.469439789846 107.88439000 91.44560467 N 6 2 1 1.704592781517 99.50768652 203.43513899 C 9 6 2 1.469419115324 113.96587147 281.98845678 C 9 6 2 1.468969406933 115.81035219 142.68839960 C 4 3 1 3.435887623341 121.36516954 83.08699145 C 12 4 3 1.212898883582 92.55939047 298.85304136 C 13 12 4 1.459127554547 178.21760612 357.05629915 C 12 4 3 1.452381772705 86.02163986 118.41510339 O 15 12 4 1.212305433747 121.76536855 61.99467976 O 14 13 12 1.202092728201 123.82703108 136.23545357 O 15 12 4 1.335886643775 116.97269364 242.50446021 O 14 13 12 1.379449093244 113.39333655 318.63011363 C 18 15 12 1.435065735255 119.77769001 6.65152822 C 19 14 13 1.436674225162 114.68174093 281.25477297 H 2 1 3 1.088988048346 122.41422057 175.18674358 H 3 1 2 1.017882136055 110.05779015 126.77653417 H 4 3 1 1.100372036048 109.36451670 157.95467050 H 4 3 1 1.096960138451 109.65103626 40.84981172 H 4 3 1 1.110457152150 114.44783020 279.69369633 H 5 1 2 1.100995086582 108.93265413 97.77322284 H 5 1 2 1.097903781193 112.53574215 337.59688255 H 5 1 2 1.101328737394 110.70517304 215.31766339 H 10 9 6 1.107034473322 112.02880184 311.81521844 H 10 9 6 1.102282273099 108.62784286 191.12432199 H 10 9 6 1.106425653014 111.26926402 73.62723267 H 11 9 6 1.105195043134 110.79171961 114.68152280 H 11 9 6 1.102354006198 110.24062966 354.60202442 H 11 9 6 1.103744077324 110.84536723 235.04433656 H 20 18 15 1.100475709520 110.95772854 284.81616664 H 20 18 15 1.095138505513 105.85676556 165.94265250 H 20 18 15 1.098718454992 111.54524594 46.84850772 H 21 19 14 1.110146139466 112.06724223 50.08013906 H 21 19 14 1.092552383324 109.10403099 289.12030161 H 21 19 14 1.109167578637 107.54371308 170.08714978 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.524504791198 0.00000000 0.00000000 N 1 2 0 2.678314579354 119.83264913 0.00000000 C 3 1 2 2.768010093679 116.44917299 253.12845050 C 1 2 3 2.843355655291 121.38246944 183.61795244 S 2 1 3 3.368696050796 123.53153608 359.39055030 O 6 2 1 2.757928935923 113.16895934 317.25237531 O 6 2 1 2.776838773095 107.88439000 91.44560467 N 6 2 1 3.221213526926 99.50768652 203.43513899 C 9 6 2 2.776799703912 113.96587147 281.98845678 C 9 6 2 2.775949878212 115.81035219 142.68839960 C 4 3 1 6.492886635044 121.36516954 83.08699145 C 12 4 3 2.292046718109 92.55939047 298.85304136 C 13 12 4 2.757351472551 178.21760612 357.05629915 C 12 4 3 2.744603792311 86.02163986 118.41510339 O 15 12 4 2.290925260447 121.76536855 61.99467976 O 14 13 12 2.271626043879 123.82703108 136.23545357 O 15 12 4 2.524459902699 116.97269364 242.50446021 O 14 13 12 2.606781001916 113.39333655 318.63011363 C 18 15 12 2.711881223806 119.77769001 6.65152822 C 19 14 13 2.714920829220 114.68174093 281.25477297 H 2 1 3 2.057889174488 122.41422057 175.18674358 H 3 1 2 1.923518473755 110.05779015 126.77653417 H 4 3 1 2.079401793557 109.36451670 157.95467050 H 4 3 1 2.072954241501 109.65103626 40.84981172 H 4 3 1 2.098459901018 114.44783020 279.69369633 H 5 1 2 2.080579188432 108.93265413 97.77322284 H 5 1 2 2.074737467851 112.53574215 337.59688255 H 5 1 2 2.081209697093 110.70517304 215.31766339 H 10 9 6 2.091991975388 112.02880184 311.81521844 H 10 9 6 2.083011618433 108.62784286 191.12432199 H 10 9 6 2.090841471742 111.26926402 73.62723267 H 11 9 6 2.088515956091 110.79171961 114.68152280 H 11 9 6 2.083147174346 110.24062966 354.60202442 H 11 9 6 2.085774028081 110.84536723 235.04433656 H 20 18 15 2.079597708026 110.95772854 284.81616664 H 20 18 15 2.069511854131 105.85676556 165.94265250 H 20 18 15 2.076276978220 111.54524594 46.84850772 H 21 19 14 2.097872172221 112.06724223 50.08013906 H 21 19 14 2.064624791445 109.10403099 289.12030161 H 21 19 14 2.096022960248 107.54371308 170.08714978 ************************************************************ * Program running with 16 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 /home/jturner/orca/organic/jw_pyrrole/jw_pyrrole_direct_complex_opt.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 41 Number of basis functions ... 398 Number of shells ... 188 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 ... 2772 # of shells in Aux-J ... 1028 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2772 # of shells in Aux-JK ... 1028 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2772 # of shells in Aux-C ... 1028 Maximum angular momentum in Aux-C ... 3 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 188 Organizing shell pair data ... done ( 0.2 sec) Shell pair information Total number of shell pairs ... 17766 Shell pairs after pre-screening ... 13881 Total number of primitive shell pairs ... 64604 Primitive shell pairs kept ... 32293 la=0 lb=0: 4460 shell pairs la=1 lb=0: 5202 shell pairs la=1 lb=1: 1561 shell pairs la=2 lb=0: 1592 shell pairs la=2 lb=1: 928 shell pairs la=2 lb=2: 138 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp... done ( 0.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2013.353458523597 Eh SHARK setup successfully completed in 2.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 30.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.488e-04 Time for diagonalization ... 0.044 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.021 sec Total time needed ... 0.067 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-12 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 ... 472515 Total number of batches ... 7404 Average number of points per batch ... 63 Average number of grid points per atom ... 11525 Time for grid setup = 9.603 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm ****Turning on KDIIS(Cayley)**** 0 -1426.6226043090 0.000000000000 0.00193086 0.00004073 0.0048979 0.006760348 1 -1426.6236634198 -0.001059110812 0.00382618 0.00007656 0.0044560 0.006100823 2 -1426.6253320025 -0.001668582715 0.00610319 0.00012543 0.0035998 0.004979979 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -1426.62737749 -0.0020454893 0.002178 0.002178 0.009183 0.000190 4 -1426.62856258 -0.0011850876 0.000109 0.000411 0.000778 0.000011 5 -1426.62856015 0.0000024309 0.000283 0.000266 0.000590 0.000007 6 -1426.62856359 -0.0000034407 0.000053 0.000116 0.000316 0.000004 7 -1426.62856331 0.0000002789 0.000077 0.000072 0.000194 0.000002