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| 2 | *****************
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| 3 | * O R C A *
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| 4 | *****************
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| 5 |
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| 6 | #,
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| 7 | ###
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| 8 | ####
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| 9 | #####
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| 10 | ######
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| 11 | ########,
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| 12 | ,,################,,,,,
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| 13 | ,,#################################,,
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| 14 | ,,##########################################,,
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| 15 | ,#########################################, ''#####,
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| 16 | ,#############################################,, '####,
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| 17 | ,##################################################,,,,####,
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| 18 | ,###########'''' ''''###############################
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| 19 | ,#####'' ,,,,##########,,,, '''####''' '####
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| 20 | ,##' ,,,,###########################,,, '##
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| 21 | ' ,,###'''' '''############,,,
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| 22 | ,,##'' '''############,,,, ,,,,,,###''
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| 23 | ,#'' '''#######################'''
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| 24 | ' ''''####''''
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| 25 | ,#######, #######, ,#######, ##
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| 26 | ,#' '#, ## ## ,#' '#, #''# ###### ,####,
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| 27 | ## ## ## ,#' ## #' '# # #' '#
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| 28 | ## ## ####### ## ,######, #####, # #
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| 29 | '#, ,#' ## ## '#, ,#' ,# #, ## #, ,#
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| 30 | '#######' ## ## '#######' #' '# #####' # '####'
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| 31 |
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| 32 |
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| 33 |
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| 34 | #######################################################
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| 35 | # -***- #
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| 36 | # Department of theory and spectroscopy #
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| 37 | # Directorship and core code : Frank Neese #
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| 38 | # Max Planck Institute fuer Kohlenforschung #
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| 39 | # Kaiser Wilhelm Platz 1 #
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| 40 | # D-45470 Muelheim/Ruhr #
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| 41 | # Germany #
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| 42 | # #
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| 43 | # All rights reserved #
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| 44 | # -***- #
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| 45 | #######################################################
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| 46 |
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| 47 |
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| 48 | Program Version 5.0.2 - RELEASE -
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| 49 |
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| 50 |
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| 51 | With contributions from (in alphabetic order):
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| 52 | Daniel Aravena : Magnetic Suceptibility
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| 53 | Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
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| 54 | Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
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| 55 | Ute Becker : Parallelization
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| 56 | Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
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| 57 | Martin Brehm : Molecular dynamics
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| 58 | Dmytro Bykov : SCF Hessian
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| 59 | Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
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| 60 | Dipayan Datta : RHF DLPNO-CCSD density
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| 61 | Achintya Kumar Dutta : EOM-CC, STEOM-CC
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| 62 | Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
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| 63 | Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
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| 64 | Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
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| 65 | Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
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| 66 | Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
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| 67 | Lee Huntington : MR-EOM, pCC
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| 68 | Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
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| 69 | Marcus Kettner : VPT2
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| 70 | Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
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| 71 | Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
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| 72 | Martin Krupicka : Initial AUTO-CI
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| 73 | Lucas Lang : DCDCAS
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| 74 | Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
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| 75 | Dagmar Lenk : GEPOL surface, SMD
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| 76 | Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization
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| 77 | Dimitrios Manganas : Further ROCIS development; embedding schemes
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| 78 | Dimitrios Pantazis : SARC Basis sets
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| 79 | Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
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| 80 | Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
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| 81 | Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
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| 82 | Christoph Reimann : Effective Core Potentials
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| 83 | Marius Retegan : Local ZFS, SOC
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| 84 | Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
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| 85 | Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
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| 86 | Michael Roemelt : Original ROCIS implementation
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| 87 | Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
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| 88 | Barbara Sandhoefer : DKH picture change effects
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| 89 | Avijit Sen : IP-ROCIS
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| 90 | Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
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| 91 | Bernardo de Souza : ESD, SOC TD-DFT
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| 92 | Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
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| 93 | Willem Van den Heuvel : Paramagnetic NMR
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| 94 | Boris Wezisla : Elementary symmetry handling
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| 95 | Frank Wennmohs : Technical directorship
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| 96 |
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| 97 |
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| 98 | We gratefully acknowledge several colleagues who have allowed us to
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| 99 | interface, adapt or use parts of their codes:
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| 100 | Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization,
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| 101 | C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF
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| 102 | Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
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| 103 | Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
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| 104 | Ulf Ekstrom : XCFun DFT Library
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| 105 | Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
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| 106 | Jiri Pittner, Ondrej Demel : Mk-CCSD
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| 107 | Frank Weinhold : gennbo (NPA and NBO analysis)
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| 108 | Christopher J. Cramer and Donald G. Truhlar : smd solvation model
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| 109 | Lars Goerigk : TD-DFT with DH, B97 family of functionals
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| 110 | V. Asgeirsson, H. Jonsson : NEB implementation
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| 111 | FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
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| 112 | MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
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| 113 | LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
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| 114 | nearIR, NL-DFT gradient (VV10), updates on ESD,
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| 115 | ML-optimized integration grids
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| 116 | S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
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| 117 | Liviu Ungur et al : ANISO software
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| 118 |
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| 119 |
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| 120 | Your calculation uses the libint2 library for the computation of 2-el integrals
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| 121 | For citations please refer to: http://libint.valeyev.net
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| 122 |
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| 123 | Your ORCA version has been built with support for libXC version: 5.1.0
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| 124 | For citations please refer to: https://tddft.org/programs/libxc/
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| 125 |
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| 126 | This ORCA versions uses:
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| 127 | CBLAS interface : Fast vector & matrix operations
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| 128 | LAPACKE interface : Fast linear algebra routines
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| 129 | SCALAPACK package : Parallel linear algebra routines
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| 130 | Shared memory : Shared parallel matrices
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| 131 | BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
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| 132 | Core in use : SkylakeX
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| 133 | Copyright (c) 2011-2014, The OpenBLAS Project
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| 134 |
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| 135 |
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| 136 | ================================================================================
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| 137 |
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| 138 | ----- Orbital basis set information -----
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| 139 | Your calculation utilizes the basis: aug-cc-pVTZ
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| 140 | H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
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| 141 | R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992)
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| 142 | He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
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| 143 | D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
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| 144 | Li-Be, Na : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
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| 145 | B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
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| 146 | Mg : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
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| 147 | B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
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| 148 | Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
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| 149 | D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
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| 150 | Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
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| 151 | N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005)
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| 152 | N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006)
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| 153 | Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
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| 154 | A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
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| 155 | Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
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| 156 | K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)
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| 157 |
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| 158 | The basis set includes element-specific modifications.
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| 159 |
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| 160 | Your calculation utilizes the basis: aug-cc-pVT(+d)Z
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| 161 | Al - Ar: T.H. Dunning, Jr., K. A. Peterson and A. K. Wilson, J. Chem. Phys.
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| 162 | 114, 9244 (2001)
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| 163 |
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| 164 | ================================================================================
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| 165 | WARNINGS
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| 166 | Please study these warnings very carefully!
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| 167 | ================================================================================
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| 168 |
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| 169 |
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| 170 | WARNING: Instead of the default, updated atomic masses from 2016 are used.
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| 171 |
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| 172 |
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| 173 | WARNING: The environment variable RSH_COMMAND is not set!
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| 174 | ===> : All Displacements for the Numerical Hessian or Gradient calculation
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| 175 | will be started on localhost
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| 176 |
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| 177 | WARNING: Numerical Frequencies Analysis needs Gradient calculation
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| 178 | ===> : Will do Numerical Gradient calculation !!!
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| 179 |
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| 180 | WARNING: Geometry Optimization
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| 181 | ===> : Switching off AutoStart
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| 182 | For restart on a previous wavefunction, please use MOREAD
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| 183 |
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| 184 | WARNING: Post HF methods need fully converged wavefunctions
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| 185 | ===> : Setting SCFConvForced true
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| 186 | You can overwrite this default with %scf ConvForced false
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| 187 |
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| 188 |
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| 189 | WARNING: MDCI localization with Augmented Hessian Foster-Boys
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| 190 | ===> : Switching off randomization!
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| 191 |
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| 192 | INFO : the flag for use of the SHARK integral package has been found!
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| 193 |
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| 194 | ================================================================================
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| 195 | INPUT FILE
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| 196 | ================================================================================
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| 197 | NAME = ma.h2s-opt-freq-ccsdt-tz-mo2.inp
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| 198 | | 1> #Hydrogen Sulfide-Methylamine Complex, conformer 1: CCSD(T) Triple Zeta, ORCA 5.0.2
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| 199 | | 2> #
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| 200 | | 3> !CCSD(T) verytightscf verytightopt numfreq Mass2016
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| 201 | | 4> %geom TolE 1e-9
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| 202 | | 5> TolMaxG 1e-6
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| 203 | | 6> TolMaxD 1e-6
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| 204 | | 7> MaxIter 200
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| 205 | | 8> EnforceStrictConvergence TRUE
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| 206 | | 9> MaxStep 1e-6
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| 207 | | 10> end
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| 208 | | 11> %basis basis "aug-cc-pVTZ"
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| 209 | | 12> NewGTO S "aug-cc-pVT(+d)Z"
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| 210 | | 13> end
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| 211 | | 14> end
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| 212 | | 15> %output
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| 213 | | 16> PrintLevel normal
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| 214 | | 17> Print[ P_Basis ] 2
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| 215 | | 18> Print[ P_Internal ] 1
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| 216 | | 19> Print[ P_Cartesian ] 1
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| 217 | | 20> Print[ P_Symmetry ] 1
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| 218 | | 21> end
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| 219 | | 22> %maxcore 12000
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| 220 | | 23> %pal
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| 221 | | 24> nprocs 30
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| 222 | | 25> end
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| 223 | | 26>
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| 224 | | 27> * int 0 1
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| 225 | | 28> S 0 0 0 0.000000000000 0.00000000 0.00000000
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| 226 | | 29> H 1 0 0 1.351776195307 0.00000000 0.00000000
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| 227 | | 30> H 1 2 0 1.338997650308 92.93698168 0.00000000
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| 228 | | 31> N 2 1 3 2.147109592520 162.39303404 179.97815065
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| 229 | | 32> H 4 2 1 1.014473676161 117.62393418 244.64062342
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| 230 | | 33> H 4 2 1 1.014472856682 117.63861450 115.37177841
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| 231 | | 34> C 4 2 1 1.472140331471 94.36020062 0.00000000
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| 232 | | 35> H 7 4 2 1.095740381686 114.44112301 180.00622057
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| 233 | | 36> H 7 4 2 1.091903786180 108.87608299 301.49685660
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| 234 | | 37> H 7 4 2 1.091904719028 108.87644199 58.51704884
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| 235 | | 38> *
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| 236 | | 39>
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| 237 | | 40>
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| 238 | | 41>
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| 239 | | 42>
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| 240 | | 43> ****END OF INPUT****
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| 241 | ================================================================================
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| 242 |
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| 243 | *****************************
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| 244 | * Geometry Optimization Run *
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| 245 | *****************************
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| 246 |
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| 247 | Geometry optimization settings:
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| 248 | Update method Update .... BFGS
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| 249 | Choice of coordinates CoordSys .... Z-matrix Internals
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| 250 | Initial Hessian InHess .... Almoef's Model
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| 251 |
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| 252 | Convergence Tolerances:
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| 253 | Energy Change TolE .... 1.0000e-09 Eh
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| 254 | Max. Gradient TolMAXG .... 1.0000e-06 Eh/bohr
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| 255 | RMS Gradient TolRMSG .... 8.0000e-06 Eh/bohr
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| 256 | Max. Displacement TolMAXD .... 1.0000e-06 bohr
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| 257 | RMS Displacement TolRMSD .... 1.0000e-04 bohr
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| 258 | Strict Convergence .... True
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| 259 | ------------------------------------------------------------------------------
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| 260 | ORCA OPTIMIZATION COORDINATE SETUP
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| 261 | ------------------------------------------------------------------------------
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| 262 |
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| 263 | The optimization will be done in new redundant internal coordinates
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| 264 | Making redundant internal coordinates ... (new redundants) done
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| 265 | Evaluating the initial hessian ... (Almloef) done
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| 266 | Evaluating the coordinates ... done
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| 267 | Calculating the B-matrix .... done
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| 268 | Calculating the G-matrix .... done
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| 269 | Diagonalizing the G-matrix .... done
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| 270 | The first mode is .... 115
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| 271 | The number of degrees of freedom .... 24
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| 272 |
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| 273 | -----------------------------------------------------------------
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| 274 | Redundant Internal Coordinates
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| 275 |
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| 276 |
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| 277 | -----------------------------------------------------------------
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| 278 | Definition Initial Value Approx d2E/dq
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| 279 | -----------------------------------------------------------------
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| 280 | 1. B(H 1,S 0) 1.3518 0.371145
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| 281 | 2. B(H 2,S 0) 1.3390 0.388983
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| 282 | 3. B(N 3,H 1) 2.1471 0.006638
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| 283 | 4. B(H 4,N 3) 1.0145 0.425655
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| 284 | 5. B(H 4,H 1) 2.7675 0.000145
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| 285 | 6. B(H 5,H 1) 2.7677 0.000145
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| 286 | 7. B(H 5,N 3) 1.0145 0.425656
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| 287 | 8. B(C 6,H 1) 2.6940 0.000994
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| 288 | 9. B(C 6,N 3) 1.4721 0.413834
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| 289 | 10. B(H 7,C 6) 1.0957 0.352586
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| 290 | 11. B(H 8,C 6) 1.0919 0.357590
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| 291 | 12. B(H 8,H 1) 2.7008 0.000186
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| 292 | 13. B(H 9,H 1) 2.7010 0.000185
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| 293 | 14. B(H 9,C 6) 1.0919 0.357589
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| 294 | 15. A(H 1,S 0,H 2) 92.9370 0.338054
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| 295 | 16. A(S 0,H 1,H 9) 114.1032 0.121136
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| 296 | 17. A(S 0,H 1,H 5) 160.6637 0.119401
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| 297 | 18. A(H 5,H 1,H 9) 52.2732 0.092965
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| 298 | 19. A(N 3,H 1,C 6) 33.0151 0.110287
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| 299 | 20. A(H 8,H 1,H 9) 38.0765 0.093191
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| 300 | 21. A(S 0,H 1,H 4) 160.6581 0.119406
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| 301 | 22. A(S 0,H 1,H 8) 114.1001 0.121140
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| 302 | 23. A(N 3,H 1,H 5) 18.9483 0.100013
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| 303 | 24. A(H 4,H 1,H 9) 65.1364 0.092965
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| 304 | 25. A(H 5,H 1,H 8) 65.1374 0.092965
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| 305 | 26. A(N 3,H 1,H 8) 49.6773 0.100643
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| 306 | 27. A(H 4,H 1,H 8) 52.2740 0.092966
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| 307 | 28. A(C 6,H 1,H 8) 23.3540 0.096664
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| 308 | 29. A(H 5,H 1,C 6) 44.1698 0.096250
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| 309 | 30. A(N 3,H 1,H 4) 18.9523 0.100015
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| 310 | 31. A(C 6,H 1,H 9) 23.3532 0.096663
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| 311 | 32. A(N 3,H 1,H 9) 49.6745 0.100641
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| 312 | 33. A(H 4,H 1,C 6) 44.1697 0.096251
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| 313 | 34. A(H 4,H 1,H 5) 34.1280 0.092751
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| 314 | 35. A(S 0,H 1,C 6) 129.3779 0.147764
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| 315 | 36. A(S 0,H 1,N 3) 162.3930 0.178267
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| 316 | 37. A(H 4,N 3,C 6) 110.0673 0.334176
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| 317 | 38. A(H 1,N 3,C 6) 94.3602 0.184604
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| 318 | 39. A(H 1,N 3,H 5) 117.6386 0.171928
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| 319 | 40. A(H 1,N 3,H 4) 117.6239 0.171928
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| 320 | 41. A(H 5,N 3,C 6) 110.0737 0.334176
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| 321 | 42. A(H 4,N 3,H 5) 106.3631 0.301669
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| 322 | 43. A(H 1,H 4,N 3) 43.4238 0.117247
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| 323 | 44. A(H 1,H 5,N 3) 43.4131 0.117243
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| 324 | 45. A(H 7,C 6,H 8) 108.4281 0.289561
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| 325 | 46. A(H 1,C 6,H 9) 78.6792 0.142099
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| 326 | 47. A(H 1,C 6,H 8) 78.6698 0.142099
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| 327 | 48. A(H 1,C 6,H 7) 167.0658 0.141930
|
|---|
| 328 | 49. A(N 3,C 6,H 8) 108.8761 0.327474
|
|---|
| 329 | 50. A(H 1,C 6,N 3) 52.6247 0.151936
|
|---|
| 330 | 51. A(H 8,C 6,H 9) 107.5828 0.290201
|
|---|
| 331 | 52. A(N 3,C 6,H 7) 114.4411 0.326715
|
|---|
| 332 | 53. A(H 7,C 6,H 9) 108.4268 0.289560
|
|---|
| 333 | 54. A(N 3,C 6,H 9) 108.8764 0.327474
|
|---|
| 334 | 55. A(H 1,H 8,C 6) 77.9762 0.118042
|
|---|
| 335 | 56. A(H 1,H 9,C 6) 77.9676 0.118038
|
|---|
| 336 | 57. D(H 9,H 1,S 0,H 2) -159.0830 0.029062
|
|---|
| 337 | 58. D(C 6,H 1,S 0,H 2) 179.9782 0.029062
|
|---|
| 338 | 59. D(H 8,H 1,S 0,H 2) 159.0416 0.029062
|
|---|
| 339 | 60. D(H 4,H 1,S 0,H 2) 117.5893 0.029062
|
|---|
| 340 | 61. D(N 3,H 1,S 0,H 2) 179.9782 0.029062
|
|---|
| 341 | 62. D(H 5,H 1,S 0,H 2) -117.6359 0.029062
|
|---|
| 342 | 63. D(H 4,N 3,H 1,C 6) -115.3594 0.001536
|
|---|
| 343 | 64. D(H 4,N 3,H 1,S 0) -115.3594 0.001536
|
|---|
| 344 | 65. D(H 5,N 3,H 1,S 0) 115.3718 0.001536
|
|---|
| 345 | 66. D(C 6,N 3,H 1,H 9) -25.3336 0.001536
|
|---|
| 346 | 67. D(H 4,N 3,H 1,H 8) -90.0292 0.001536
|
|---|
| 347 | 68. D(C 6,N 3,H 1,H 4) 115.3594 0.001536
|
|---|
| 348 | 69. D(H 5,N 3,H 1,H 4) -129.2688 0.001536
|
|---|
| 349 | 70. D(H 5,N 3,H 1,H 9) 90.0382 0.001536
|
|---|
| 350 | 71. D(H 4,N 3,H 1,H 5) 129.2688 0.001536
|
|---|
| 351 | 72. D(C 6,N 3,H 1,S 0) 0.0000 0.001536
|
|---|
| 352 | 73. D(C 6,N 3,H 1,H 5) -115.3718 0.001536
|
|---|
| 353 | 74. D(H 5,N 3,H 1,H 8) 140.7020 0.001536
|
|---|
| 354 | 75. D(C 6,N 3,H 1,H 8) 25.3302 0.001536
|
|---|
| 355 | 76. D(H 5,N 3,H 1,C 6) 115.3718 0.001536
|
|---|
| 356 | 77. D(H 4,N 3,H 1,H 9) -140.6929 0.001536
|
|---|
| 357 | 78. D(H 1,H 4,N 3,C 6) -106.4108 0.229945
|
|---|
| 358 | 79. D(H 1,H 4,N 3,H 5) 134.3735 0.229945
|
|---|
| 359 | 80. D(N 3,H 4,H 1,C 6) 44.9599 0.001500
|
|---|
| 360 | 81. D(N 3,H 4,H 1,H 5) -26.6202 0.001500
|
|---|
| 361 | 82. D(N 3,H 4,H 1,S 0) 124.3825 0.001500
|
|---|
| 362 | 83. D(N 3,H 4,H 1,H 9) 32.1601 0.001500
|
|---|
| 363 | 84. D(N 3,H 4,H 1,H 8) 74.5632 0.001500
|
|---|
| 364 | 85. D(N 3,H 5,H 1,S 0) -124.3680 0.001500
|
|---|
| 365 | 86. D(N 3,H 5,H 1,C 6) -44.9539 0.001500
|
|---|
| 366 | 87. D(H 1,H 5,N 3,C 6) 106.4229 0.229947
|
|---|
| 367 | 88. D(H 1,H 5,N 3,H 4) -134.3657 0.229947
|
|---|
| 368 | 89. D(N 3,H 5,H 1,H 9) -74.5568 0.001500
|
|---|
| 369 | 90. D(N 3,H 5,H 1,H 8) -32.1544 0.001500
|
|---|
| 370 | 91. D(N 3,H 5,H 1,H 4) 26.6260 0.001500
|
|---|
| 371 | 92. D(H 8,C 6,N 3,H 1) -58.5031 0.016625
|
|---|
| 372 | 93. D(H 8,C 6,N 3,H 5) 179.9502 0.016625
|
|---|
| 373 | 94. D(H 8,C 6,N 3,H 4) 63.0252 0.016625
|
|---|
| 374 | 95. D(H 7,C 6,N 3,H 5) 58.4596 0.016625
|
|---|
| 375 | 96. D(H 7,C 6,N 3,H 4) -58.4654 0.016625
|
|---|
| 376 | 97. D(H 9,C 6,H 1,H 8) 110.7515 0.001501
|
|---|
| 377 | 98. D(H 9,C 6,H 1,H 4) -149.5297 0.001501
|
|---|
| 378 | 99. D(H 9,C 6,H 1,N 3) -124.6195 0.001501
|
|---|
| 379 | 100. D(H 9,C 6,H 1,S 0) 55.3805 0.001501
|
|---|
| 380 | 101. D(H 8,C 6,H 1,H 9) -110.7515 0.001501
|
|---|
| 381 | 102. D(H 8,C 6,H 1,H 5) 149.5311 0.001501
|
|---|
| 382 | 103. D(H 8,C 6,H 1,H 4) 99.7188 0.001501
|
|---|
| 383 | 104. D(H 8,C 6,H 1,N 3) 124.6290 0.001501
|
|---|
| 384 | 105. D(H 8,C 6,H 1,S 0) -55.3710 0.001501
|
|---|
| 385 | 106. D(H 7,C 6,H 1,H 9) 124.6448 0.001501
|
|---|
| 386 | 107. D(H 7,C 6,H 1,H 8) -124.6037 0.001501
|
|---|
| 387 | 108. D(H 7,C 6,H 1,H 5) 24.9274 0.001501
|
|---|
| 388 | 109. D(H 7,C 6,H 1,H 4) -24.8849 0.001501
|
|---|
| 389 | 110. D(H 9,C 6,H 1,H 5) -99.7174 0.001501
|
|---|
| 390 | 111. D(H 7,C 6,H 1,N 3) 0.0253 0.001501
|
|---|
| 391 | 112. D(N 3,C 6,H 1,H 9) 124.6195 0.001501
|
|---|
| 392 | 113. D(N 3,C 6,H 1,H 8) -124.6290 0.001501
|
|---|
| 393 | 114. D(H 7,C 6,N 3,H 1) -179.9938 0.016625
|
|---|
| 394 | 115. D(N 3,C 6,H 1,H 5) 24.9021 0.001501
|
|---|
| 395 | 116. D(N 3,C 6,H 1,S 0) 180.0000 0.001501
|
|---|
| 396 | 117. D(H 7,C 6,H 1,S 0) -179.9747 0.001501
|
|---|
| 397 | 118. D(H 9,C 6,N 3,H 4) -179.9546 0.016625
|
|---|
| 398 | 119. D(H 1,C 6,N 3,H 5) -121.5467 0.016625
|
|---|
| 399 | 120. D(H 1,C 6,N 3,H 4) 121.5284 0.016625
|
|---|
| 400 | 121. D(H 9,C 6,N 3,H 1) 58.5170 0.016625
|
|---|
| 401 | 122. D(H 9,C 6,N 3,H 5) -63.0296 0.016625
|
|---|
| 402 | 123. D(N 3,C 6,H 1,H 4) -24.9102 0.001501
|
|---|
| 403 | 124. D(H 1,H 8,C 6,H 7) 168.8024 0.130250
|
|---|
| 404 | 125. D(H 1,H 8,C 6,N 3) 43.7144 0.130250
|
|---|
| 405 | 126. D(C 6,H 8,H 1,H 9) 36.9459 0.001501
|
|---|
| 406 | 127. D(C 6,H 8,H 1,H 5) -22.9179 0.001501
|
|---|
| 407 | 128. D(C 6,H 8,H 1,H 4) -60.2628 0.001501
|
|---|
| 408 | 129. D(C 6,H 8,H 1,N 3) -36.0189 0.001501
|
|---|
| 409 | 130. D(H 1,H 8,C 6,H 9) -74.1267 0.130250
|
|---|
| 410 | 131. D(C 6,H 8,H 1,S 0) 135.8308 0.001501
|
|---|
| 411 | 132. D(H 1,H 9,C 6,H 8) 74.1201 0.130249
|
|---|
| 412 | 133. D(H 1,H 9,C 6,H 7) -168.8081 0.130249
|
|---|
| 413 | 134. D(H 1,H 9,C 6,N 3) -43.7207 0.130249
|
|---|
| 414 | 135. D(C 6,H 9,H 1,H 8) -36.9473 0.001501
|
|---|
| 415 | 136. D(C 6,H 9,H 1,H 5) 60.2644 0.001501
|
|---|
| 416 | 137. D(C 6,H 9,H 1,H 4) 22.9190 0.001501
|
|---|
| 417 | 138. D(C 6,H 9,H 1,N 3) 36.0254 0.001501
|
|---|
| 418 | 139. D(C 6,H 9,H 1,S 0) -135.8231 0.001501
|
|---|
| 419 | -----------------------------------------------------------------
|
|---|
| 420 |
|
|---|
| 421 | Number of atoms .... 10
|
|---|
| 422 | Number of degrees of freedom .... 139
|
|---|
| 423 |
|
|---|
| 424 | *************************************************************
|
|---|
| 425 | * GEOMETRY OPTIMIZATION CYCLE 1 *
|
|---|
| 426 | *************************************************************
|
|---|
| 427 | ---------------------------------
|
|---|
| 428 | CARTESIAN COORDINATES (ANGSTROEM)
|
|---|
| 429 | ---------------------------------
|
|---|
| 430 | S 0.000000 0.000000 0.000000
|
|---|
| 431 | H 1.351776 0.000000 0.000000
|
|---|
| 432 | H -0.068607 1.337239 0.000000
|
|---|
| 433 | N 3.398302 -0.649470 0.000248
|
|---|
| 434 | H 3.963091 -0.424511 0.812383
|
|---|
| 435 | H 3.963347 -0.425082 -0.811866
|
|---|
| 436 | C 3.060968 -2.082440 0.000794
|
|---|
| 437 | H 3.928085 -2.752331 0.001158
|
|---|
| 438 | H 2.454596 -2.302270 0.881840
|
|---|
| 439 | H 2.454803 -2.302998 -0.880214
|
|---|
| 440 |
|
|---|
| 441 | ----------------------------
|
|---|
| 442 | CARTESIAN COORDINATES (A.U.)
|
|---|
| 443 | ----------------------------
|
|---|
| 444 | NO LB ZA FRAG MASS X Y Z
|
|---|
| 445 | 0 S 16.0000 0 31.972 0.000000 0.000000 0.000000
|
|---|
| 446 | 1 H 1.0000 0 1.008 2.554487 0.000000 0.000000
|
|---|
| 447 | 2 H 1.0000 0 1.008 -0.129648 2.527015 0.000000
|
|---|
| 448 | 3 N 7.0000 0 14.003 6.421860 -1.227321 0.000468
|
|---|
| 449 | 4 H 1.0000 0 1.008 7.489156 -0.802210 1.535182
|
|---|
| 450 | 5 H 1.0000 0 1.008 7.489641 -0.803289 -1.534205
|
|---|
| 451 | 6 C 6.0000 0 12.000 5.784391 -3.935241 0.001501
|
|---|
| 452 | 7 H 1.0000 0 1.008 7.423005 -5.201153 0.002188
|
|---|
| 453 | 8 H 1.0000 0 1.008 4.638514 -4.350660 1.666436
|
|---|
| 454 | 9 H 1.0000 0 1.008 4.638906 -4.352035 -1.663363
|
|---|
| 455 |
|
|---|
| 456 | --------------------------------
|
|---|
| 457 | INTERNAL COORDINATES (ANGSTROEM)
|
|---|
| 458 | --------------------------------
|
|---|
| 459 | S 0 0 0 0.000000000000 0.00000000 0.00000000
|
|---|
| 460 | H 1 0 0 1.351776195307 0.00000000 0.00000000
|
|---|
| 461 | H 1 2 0 1.338997650308 92.93698168 0.00000000
|
|---|
| 462 | N 2 1 3 2.147109592520 162.39303404 179.97815065
|
|---|
| 463 | H 4 2 1 1.014473676161 117.62393418 244.64062342
|
|---|
| 464 | H 4 2 1 1.014472856682 117.63861450 115.37177841
|
|---|
| 465 | C 4 2 1 1.472140331471 94.36020062 0.00000000
|
|---|
| 466 | H 7 4 2 1.095740381686 114.44112301 180.00622057
|
|---|
| 467 | H 7 4 2 1.091903786180 108.87608299 301.49685660
|
|---|
| 468 | H 7 4 2 1.091904719028 108.87644199 58.51704884
|
|---|
| 469 |
|
|---|
| 470 | ---------------------------
|
|---|
| 471 | INTERNAL COORDINATES (A.U.)
|
|---|
| 472 | ---------------------------
|
|---|
| 473 | S 0 0 0 0.000000000000 0.00000000 0.00000000
|
|---|
| 474 | H 1 0 0 2.554486803484 0.00000000 0.00000000
|
|---|
| 475 | H 1 2 0 2.530338853046 92.93698168 0.00000000
|
|---|
| 476 | N 2 1 3 4.057449109378 162.39303404 179.97815065
|
|---|
| 477 | H 4 2 1 1.917077418017 117.62393418 244.64062342
|
|---|
| 478 | H 4 2 1 1.917075869426 117.63861450 115.37177841
|
|---|
| 479 | C 4 2 1 2.781942057180 94.36020062 0.00000000
|
|---|
| 480 | H 7 4 2 2.070649235265 114.44112301 180.00622057
|
|---|
| 481 | H 7 4 2 2.063399120472 108.87608299 301.49685660
|
|---|
| 482 | H 7 4 2 2.063400883299 108.87644199 58.51704884
|
|---|
| 483 |
|
|---|
| 484 | ---------------------
|
|---|
| 485 | BASIS SET INFORMATION
|
|---|
| 486 | ---------------------
|
|---|
| 487 | There are 4 groups of distinct atoms
|
|---|
| 488 |
|
|---|
| 489 | Group 1 Type S : 42s17p4d2f contracted to 6s5p4d2f pattern {131313111/77111/1111/11}
|
|---|
| 490 | Group 2 Type H : 6s3p2d contracted to 4s3p2d pattern {3111/111/11}
|
|---|
| 491 | Group 3 Type N : 19s6p3d2f contracted to 5s4p3d2f pattern {88111/3111/111/11}
|
|---|
| 492 | Group 4 Type C : 19s6p3d2f contracted to 5s4p3d2f pattern {88111/3111/111/11}
|
|---|
| 493 |
|
|---|
| 494 | Atom 0S basis set group => 1
|
|---|
| 495 | Atom 1H basis set group => 2
|
|---|
| 496 | Atom 2H basis set group => 2
|
|---|
| 497 | Atom 3N basis set group => 3
|
|---|
| 498 | Atom 4H basis set group => 2
|
|---|
| 499 | Atom 5H basis set group => 2
|
|---|
| 500 | Atom 6C basis set group => 4
|
|---|
| 501 | Atom 7H basis set group => 2
|
|---|
| 502 | Atom 8H basis set group => 2
|
|---|
| 503 | Atom 9H basis set group => 2
|
|---|
| 504 |
|
|---|
| 505 | -------------------------
|
|---|
| 506 | BASIS SET IN INPUT FORMAT
|
|---|
| 507 | -------------------------
|
|---|
| 508 |
|
|---|
| 509 | # Basis set for element : H
|
|---|
| 510 | NewGTO H
|
|---|
| 511 | S 3
|
|---|
| 512 | 1 33.8700000000 0.0254948632
|
|---|
| 513 | 2 5.0950000000 0.1903627659
|
|---|
| 514 | 3 1.1590000000 0.8521620222
|
|---|
| 515 | S 1
|
|---|
| 516 | 1 0.3258000000 1.0000000000
|
|---|
| 517 | S 1
|
|---|
| 518 | 1 0.1027000000 1.0000000000
|
|---|
| 519 | S 1
|
|---|
| 520 | 1 0.0252600000 1.0000000000
|
|---|
| 521 | P 1
|
|---|
| 522 | 1 1.4070000000 1.0000000000
|
|---|
| 523 | P 1
|
|---|
| 524 | 1 0.3880000000 1.0000000000
|
|---|
| 525 | P 1
|
|---|
| 526 | 1 0.1020000000 1.0000000000
|
|---|
| 527 | D 1
|
|---|
| 528 | 1 1.0570000000 1.0000000000
|
|---|
| 529 | D 1
|
|---|
| 530 | 1 0.2470000000 1.0000000000
|
|---|
| 531 | end;
|
|---|
| 532 |
|
|---|
| 533 | # Basis set for element : C
|
|---|
| 534 | NewGTO C
|
|---|
| 535 | S 8
|
|---|
| 536 | 1 8236.0000000000 0.0005424302
|
|---|
| 537 | 2 1235.0000000000 0.0041964279
|
|---|
| 538 | 3 280.8000000000 0.0215409141
|
|---|
| 539 | 4 79.2700000000 0.0836149496
|
|---|
| 540 | 5 25.5900000000 0.2398716189
|
|---|
| 541 | 6 8.9970000000 0.4437518201
|
|---|
| 542 | 7 3.3190000000 0.3535796965
|
|---|
| 543 | 8 0.3643000000 -0.0091763661
|
|---|
| 544 | S 8
|
|---|
| 545 | 1 8236.0000000000 -0.0001963922
|
|---|
| 546 | 2 1235.0000000000 -0.0015259503
|
|---|
| 547 | 3 280.8000000000 -0.0078904490
|
|---|
| 548 | 4 79.2700000000 -0.0315148705
|
|---|
| 549 | 5 25.5900000000 -0.0969100083
|
|---|
| 550 | 6 8.9970000000 -0.2205415263
|
|---|
| 551 | 7 3.3190000000 -0.2960691129
|
|---|
| 552 | 8 0.3643000000 1.0405034329
|
|---|
| 553 | S 1
|
|---|
| 554 | 1 0.9059000000 1.0000000000
|
|---|
| 555 | S 1
|
|---|
| 556 | 1 0.1285000000 1.0000000000
|
|---|
| 557 | S 1
|
|---|
| 558 | 1 0.0440200000 1.0000000000
|
|---|
| 559 | P 3
|
|---|
| 560 | 1 18.7100000000 0.0394263872
|
|---|
| 561 | 2 4.1330000000 0.2440889849
|
|---|
| 562 | 3 1.2000000000 0.8154920089
|
|---|
| 563 | P 1
|
|---|
| 564 | 1 0.3827000000 1.0000000000
|
|---|
| 565 | P 1
|
|---|
| 566 | 1 0.1209000000 1.0000000000
|
|---|
| 567 | P 1
|
|---|
| 568 | 1 0.0356900000 1.0000000000
|
|---|
| 569 | D 1
|
|---|
| 570 | 1 1.0970000000 1.0000000000
|
|---|
| 571 | D 1
|
|---|
| 572 | 1 0.3180000000 1.0000000000
|
|---|
| 573 | D 1
|
|---|
| 574 | 1 0.1000000000 1.0000000000
|
|---|
| 575 | F 1
|
|---|
| 576 | 1 0.7610000000 1.0000000000
|
|---|
| 577 | F 1
|
|---|
| 578 | 1 0.2680000000 1.0000000000
|
|---|
| 579 | end;
|
|---|
| 580 |
|
|---|
| 581 | # Basis set for element : N
|
|---|
| 582 | NewGTO N
|
|---|
| 583 | S 8
|
|---|
| 584 | 1 11420.0000000000 0.0005349809
|
|---|
| 585 | 2 1712.0000000000 0.0041376631
|
|---|
| 586 | 3 389.3000000000 0.0212509149
|
|---|
| 587 | 4 110.0000000000 0.0825762988
|
|---|
| 588 | 5 35.5700000000 0.2384132727
|
|---|
| 589 | 6 12.5400000000 0.4434316661
|
|---|
| 590 | 7 4.6440000000 0.3554319088
|
|---|
| 591 | 8 0.5118000000 -0.0087029018
|
|---|
| 592 | S 8
|
|---|
| 593 | 1 11420.0000000000 -0.0001987770
|
|---|
| 594 | 2 1712.0000000000 -0.0015470035
|
|---|
| 595 | 3 389.3000000000 -0.0079925633
|
|---|
| 596 | 4 110.0000000000 -0.0320255651
|
|---|
| 597 | 5 35.5700000000 -0.0991102048
|
|---|
| 598 | 6 12.5400000000 -0.2282927747
|
|---|
| 599 | 7 4.6440000000 -0.2981827627
|
|---|
| 600 | 8 0.5118000000 1.0370005182
|
|---|
| 601 | S 1
|
|---|
| 602 | 1 1.2930000000 1.0000000000
|
|---|
| 603 | S 1
|
|---|
| 604 | 1 0.1787000000 1.0000000000
|
|---|
| 605 | S 1
|
|---|
| 606 | 1 0.0576000000 1.0000000000
|
|---|
| 607 | P 3
|
|---|
| 608 | 1 26.6300000000 0.0398072123
|
|---|
| 609 | 2 5.9480000000 0.2490026605
|
|---|
| 610 | 3 1.7420000000 0.8104797267
|
|---|
| 611 | P 1
|
|---|
| 612 | 1 0.5550000000 1.0000000000
|
|---|
| 613 | P 1
|
|---|
| 614 | 1 0.1725000000 1.0000000000
|
|---|
| 615 | P 1
|
|---|
| 616 | 1 0.0491000000 1.0000000000
|
|---|
| 617 | D 1
|
|---|
| 618 | 1 1.6540000000 1.0000000000
|
|---|
| 619 | D 1
|
|---|
| 620 | 1 0.4690000000 1.0000000000
|
|---|
| 621 | D 1
|
|---|
| 622 | 1 0.1510000000 1.0000000000
|
|---|
| 623 | F 1
|
|---|
| 624 | 1 1.0930000000 1.0000000000
|
|---|
| 625 | F 1
|
|---|
| 626 | 1 0.3640000000 1.0000000000
|
|---|
| 627 | end;
|
|---|
| 628 |
|
|---|
| 629 | # Basis set for element : S
|
|---|
| 630 | NewGTO S
|
|---|
| 631 | S 13
|
|---|
| 632 | 1 374100.0000000000 0.0000542093
|
|---|
| 633 | 2 56050.0000000000 0.0004208183
|
|---|
| 634 | 3 12760.0000000000 0.0022067874
|
|---|
| 635 | 4 3615.0000000000 0.0091917777
|
|---|
| 636 | 5 1183.0000000000 0.0321094974
|
|---|
| 637 | 6 428.8000000000 0.0946600377
|
|---|
| 638 | 7 167.8000000000 0.2236104825
|
|---|
| 639 | 8 69.4700000000 0.3743603245
|
|---|
| 640 | 9 29.8400000000 0.3290792768
|
|---|
| 641 | 10 12.7200000000 0.0846964074
|
|---|
| 642 | 11 5.2440000000 0.0004408125
|
|---|
| 643 | 12 2.2190000000 0.0016481261
|
|---|
| 644 | 13 0.3490000000 0.0003012797
|
|---|
| 645 | S 13
|
|---|
| 646 | 1 374100.0000000000 -0.0000157790
|
|---|
| 647 | 2 56050.0000000000 -0.0001223657
|
|---|
| 648 | 3 12760.0000000000 -0.0006440453
|
|---|
| 649 | 4 3615.0000000000 -0.0026892484
|
|---|
| 650 | 5 1183.0000000000 -0.0095694150
|
|---|
| 651 | 6 428.8000000000 -0.0291750327
|
|---|
| 652 | 7 167.8000000000 -0.0758238087
|
|---|
| 653 | 8 69.4700000000 -0.1542118652
|
|---|
| 654 | 9 29.8400000000 -0.2055084062
|
|---|
| 655 | 10 12.7200000000 0.0086267511
|
|---|
| 656 | 11 5.2440000000 0.5440217687
|
|---|
| 657 | 12 2.2190000000 0.5709563754
|
|---|
| 658 | 13 0.3490000000 -0.0096680253
|
|---|
| 659 | S 13
|
|---|
| 660 | 1 374100.0000000000 0.0000068239
|
|---|
| 661 | 2 56050.0000000000 0.0000528789
|
|---|
| 662 | 3 12760.0000000000 0.0002786737
|
|---|
| 663 | 4 3615.0000000000 0.0011624074
|
|---|
| 664 | 5 1183.0000000000 0.0041499919
|
|---|
| 665 | 6 428.8000000000 0.0126650737
|
|---|
| 666 | 7 167.8000000000 0.0332945444
|
|---|
| 667 | 8 69.4700000000 0.0687490087
|
|---|
| 668 | 9 29.8400000000 0.0961017734
|
|---|
| 669 | 10 12.7200000000 -0.0056701232
|
|---|
| 670 | 11 5.2440000000 -0.3207648188
|
|---|
| 671 | 12 2.2190000000 -0.5989476414
|
|---|
| 672 | 13 0.3490000000 1.1201077360
|
|---|
| 673 | S 1
|
|---|
| 674 | 1 0.7767000000 1.0000000000
|
|---|
| 675 | S 1
|
|---|
| 676 | 1 0.1322000000 1.0000000000
|
|---|
| 677 | S 1
|
|---|
| 678 | 1 0.0497000000 1.0000000000
|
|---|
| 679 | P 7
|
|---|
| 680 | 1 574.4000000000 0.0024969230
|
|---|
| 681 | 2 135.8000000000 0.0198707511
|
|---|
| 682 | 3 43.1900000000 0.0912549164
|
|---|
| 683 | 4 15.8700000000 0.2624622005
|
|---|
| 684 | 5 6.2080000000 0.4472908166
|
|---|
| 685 | 6 2.4830000000 0.3658365683
|
|---|
| 686 | 7 0.3229000000 -0.0051839928
|
|---|
| 687 | P 7
|
|---|
| 688 | 1 574.4000000000 -0.0010640239
|
|---|
| 689 | 2 135.8000000000 -0.0084744487
|
|---|
| 690 | 3 43.1900000000 -0.0399195571
|
|---|
| 691 | 4 15.8700000000 -0.1175716038
|
|---|
| 692 | 5 6.2080000000 -0.2125913270
|
|---|
| 693 | 6 2.4830000000 -0.1663549097
|
|---|
| 694 | 7 0.3229000000 0.9770148029
|
|---|
| 695 | P 1
|
|---|
| 696 | 1 0.8688000000 1.0000000000
|
|---|
| 697 | P 1
|
|---|
| 698 | 1 0.1098000000 1.0000000000
|
|---|
| 699 | P 1
|
|---|
| 700 | 1 0.0351000000 1.0000000000
|
|---|
| 701 | D 1
|
|---|
| 702 | 1 3.7560000000 1.0000000000
|
|---|
| 703 | D 1
|
|---|
| 704 | 1 0.8120000000 1.0000000000
|
|---|
| 705 | D 1
|
|---|
| 706 | 1 0.2730000000 1.0000000000
|
|---|
| 707 | D 1
|
|---|
| 708 | 1 0.1010000000 1.0000000000
|
|---|
| 709 | F 1
|
|---|
| 710 | 1 0.5570000000 1.0000000000
|
|---|
| 711 | F 1
|
|---|
| 712 | 1 0.2180000000 1.0000000000
|
|---|
| 713 | end;
|
|---|
| 714 |
|
|---|
| 715 |
|
|---|
| 716 |
|
|---|
| 717 | ************************************************************
|
|---|
| 718 | * Program running with 30 parallel MPI-processes *
|
|---|
| 719 | * working on a common directory *
|
|---|
| 720 | ************************************************************
|
|---|
| 721 | ------------------------------------------------------------------------------
|
|---|
| 722 | ORCA GTO INTEGRAL CALCULATION
|
|---|
| 723 | ------------------------------------------------------------------------------
|
|---|
| 724 | ------------------------------------------------------------------------------
|
|---|
| 725 | ___
|
|---|
| 726 | / \ - P O W E R E D B Y -
|
|---|
| 727 | / \
|
|---|
| 728 | | | | _ _ __ _____ __ __
|
|---|
| 729 | | | | | | | | / \ | _ \ | | / |
|
|---|
| 730 | \ \/ | | | | / \ | | | | | | / /
|
|---|
| 731 | / \ \ | |__| | / /\ \ | |_| | | |/ /
|
|---|
| 732 | | | | | __ | / /__\ \ | / | \
|
|---|
| 733 | | | | | | | | | __ | | \ | |\ \
|
|---|
| 734 | \ / | | | | | | | | | |\ \ | | \ \
|
|---|
| 735 | \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|---|
| 736 |
|
|---|
| 737 | - O R C A' S B I G F R I E N D -
|
|---|
| 738 | &
|
|---|
| 739 | - I N T E G R A L F E E D E R -
|
|---|
| 740 |
|
|---|
| 741 | v1 FN, 2020, v2 2021
|
|---|
| 742 | ------------------------------------------------------------------------------
|
|---|
| 743 |
|
|---|
| 744 |
|
|---|
| 745 | Reading SHARK input file ma.h2s-opt-freq-ccsdt-tz-mo2.SHARKINP.tmp ... SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 746 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 747 | -> Initialize Partial General Contraction ... ok
|
|---|
| 748 | -> Checking for pre-screening matrix
|
|---|
| 749 | -> Pre-screening matrix *NOT* found on disk - recalculating with NShells=135
|
|---|
| 750 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 751 | -> Pre-screening check done
|
|---|
| 752 | -> done initializing partial contraction
|
|---|
| 753 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 754 | -> Redoing pre-screening ... ok
|
|---|
| 755 | -> Storing Pre-screening ... ok
|
|---|
| 756 | -> Redoing Shell Pair Data ... ok
|
|---|
| 757 | ok
|
|---|
| 758 | ----------------------
|
|---|
| 759 | SHARK INTEGRAL PACKAGE
|
|---|
| 760 | ----------------------
|
|---|
| 761 |
|
|---|
| 762 | Number of atoms ... 10
|
|---|
| 763 | Number of basis functions ... 345
|
|---|
| 764 | Number of shells ... 135
|
|---|
| 765 | Maximum angular momentum ... 3
|
|---|
| 766 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 767 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 768 | Printlevel ... 2
|
|---|
| 769 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 770 | Coulomb Range Separation ... NOT USED
|
|---|
| 771 | Exchange Range Separation ... NOT USED
|
|---|
| 772 | Finite Nucleus Model ... NOT USED
|
|---|
| 773 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 774 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 775 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 776 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 777 | Integral threshold ... 1.000000e-12
|
|---|
| 778 | Primitive cut-off ... 1.000000e-14
|
|---|
| 779 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 780 |
|
|---|
| 781 | Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 135
|
|---|
| 782 | Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 108
|
|---|
| 783 | Organizing shell pair data ... done ( 0.1 sec)
|
|---|
| 784 | Shell pair information
|
|---|
| 785 | Total number of shell pairs ... 9180
|
|---|
| 786 | Shell pairs after pre-screening ... 8302
|
|---|
| 787 | Total number of primitive shell pairs ... 11808
|
|---|
| 788 | Primitive shell pairs kept ... 10191
|
|---|
| 789 | la=0 lb=0: 1884 shell pairs
|
|---|
| 790 | la=1 lb=0: 2310 shell pairs
|
|---|
| 791 | la=1 lb=1: 727 shell pairs
|
|---|
| 792 | la=2 lb=0: 1444 shell pairs
|
|---|
| 793 | la=2 lb=1: 875 shell pairs
|
|---|
| 794 | la=2 lb=2: 293 shell pairs
|
|---|
| 795 | la=3 lb=0: 377 shell pairs
|
|---|
| 796 | la=3 lb=1: 227 shell pairs
|
|---|
| 797 | la=3 lb=2: 144 shell pairs
|
|---|
| 798 | la=3 lb=3: 21 shell pairs
|
|---|
| 799 |
|
|---|
| 800 | Calculating one electron integrals ... done ( 0.0 sec)
|
|---|
| 801 | Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.394333583712 Eh
|
|---|
| 802 |
|
|---|
| 803 | SHARK setup successfully completed in 0.3 seconds
|
|---|
| 804 |
|
|---|
| 805 | Maximum memory used throughout the entire GTOINT-calculation: 52.8 MB
|
|---|
| 806 |
|
|---|
| 807 |
|
|---|
| 808 | ************************************************************
|
|---|
| 809 | * Program running with 30 parallel MPI-processes *
|
|---|
| 810 | * working on a common directory *
|
|---|
| 811 | ************************************************************
|
|---|
| 812 | -------------------------------------------------------------------------------
|
|---|
| 813 | ORCA SCF
|
|---|
| 814 | -------------------------------------------------------------------------------
|
|---|
| 815 |
|
|---|
| 816 | ------------
|
|---|
| 817 | SCF SETTINGS
|
|---|
| 818 | ------------
|
|---|
| 819 | Hamiltonian:
|
|---|
| 820 | Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
|
|---|
| 821 |
|
|---|
| 822 |
|
|---|
| 823 | General Settings:
|
|---|
| 824 | Integral files IntName .... ma.h2s-opt-freq-ccsdt-tz-mo2
|
|---|
| 825 | Hartree-Fock type HFTyp .... RHF
|
|---|
| 826 | Total Charge Charge .... 0
|
|---|
| 827 | Multiplicity Mult .... 1
|
|---|
| 828 | Number of Electrons NEL .... 36
|
|---|
| 829 | Basis Dimension Dim .... 308
|
|---|
| 830 | Nuclear Repulsion ENuc .... 102.3943335837 Eh
|
|---|
| 831 |
|
|---|
| 832 | Convergence Acceleration:
|
|---|
| 833 | DIIS CNVDIIS .... on
|
|---|
| 834 | Start iteration DIISMaxIt .... 12
|
|---|
| 835 | Startup error DIISStart .... 0.200000
|
|---|
| 836 | # of expansion vecs DIISMaxEq .... 5
|
|---|
| 837 | Bias factor DIISBfac .... 1.050
|
|---|
| 838 | Max. coefficient DIISMaxC .... 10.000
|
|---|
| 839 | Trust-Rad. Augm. Hess. CNVTRAH .... auto
|
|---|
| 840 | Auto Start mean grad. ratio tolernc. .... 1.125000
|
|---|
| 841 | Auto Start start iteration .... 20
|
|---|
| 842 | Auto Start num. interpolation iter. .... 10
|
|---|
| 843 | Max. Number of Micro iterations .... 16
|
|---|
| 844 | Max. Number of Macro iterations .... Maxiter - #DIIS iter
|
|---|
| 845 | Number of Davidson start vectors .... 2
|
|---|
| 846 | Converg. threshold I (grad. norm) .... 2.000e-06
|
|---|
| 847 | Converg. threshold II (energy diff.) .... 1.000e-09
|
|---|
| 848 | Grad. Scal. Fac. for Micro threshold .... 0.100
|
|---|
| 849 | Minimum threshold for Micro iter. .... 0.010
|
|---|
| 850 | NR start threshold (gradient norm) .... 0.001
|
|---|
| 851 | Initial trust radius .... 0.400
|
|---|
| 852 | Minimum AH scaling param. (alpha) .... 1.000
|
|---|
| 853 | Maximum AH scaling param. (alpha) .... 1000.000
|
|---|
| 854 | Orbital update algorithm .... Taylor
|
|---|
| 855 | White noise on init. David. guess .... on
|
|---|
| 856 | Maximum white noise .... 0.010
|
|---|
| 857 | Quad. conv. algorithm .... NR
|
|---|
| 858 | SOSCF CNVSOSCF .... on
|
|---|
| 859 | Start iteration SOSCFMaxIt .... 150
|
|---|
| 860 | Startup grad/error SOSCFStart .... 0.003300
|
|---|
| 861 | Level Shifting CNVShift .... on
|
|---|
| 862 | Level shift para. LevelShift .... 0.2500
|
|---|
| 863 | Turn off err/grad. ShiftErr .... 0.0010
|
|---|
| 864 | Zerner damping CNVZerner .... off
|
|---|
| 865 | Static damping CNVDamp .... on
|
|---|
| 866 | Fraction old density DampFac .... 0.7000
|
|---|
| 867 | Max. Damping (<1) DampMax .... 0.9800
|
|---|
| 868 | Min. Damping (>=0) DampMin .... 0.0000
|
|---|
| 869 | Turn off err/grad. DampErr .... 0.1000
|
|---|
| 870 | Fernandez-Rico CNVRico .... off
|
|---|
| 871 |
|
|---|
| 872 | SCF Procedure:
|
|---|
| 873 | Maximum # iterations MaxIter .... 125
|
|---|
| 874 | SCF integral mode SCFMode .... Direct
|
|---|
| 875 | Integral package .... SHARK and LIBINT hybrid scheme
|
|---|
| 876 | Reset frequency DirectResetFreq .... 20
|
|---|
| 877 | Integral Threshold Thresh .... 1.000e-12 Eh
|
|---|
| 878 | Primitive CutOff TCut .... 1.000e-14 Eh
|
|---|
| 879 |
|
|---|
| 880 | Convergence Tolerance:
|
|---|
| 881 | Convergence Check Mode ConvCheckMode .... Total+1el-Energy
|
|---|
| 882 | Convergence forced ConvForced .... 1
|
|---|
| 883 | Energy Change TolE .... 1.000e-09 Eh
|
|---|
| 884 | 1-El. energy change .... 1.000e-06 Eh
|
|---|
| 885 | Orbital Gradient TolG .... 2.000e-06
|
|---|
| 886 | Orbital Rotation angle TolX .... 2.000e-06
|
|---|
| 887 | DIIS Error TolErr .... 1.000e-08
|
|---|
| 888 |
|
|---|
| 889 |
|
|---|
| 890 | Diagonalization of the overlap matrix:
|
|---|
| 891 | Smallest eigenvalue ... 2.484e-05
|
|---|
| 892 | Time for diagonalization ... 0.010 sec
|
|---|
| 893 | Threshold for overlap eigenvalues ... 1.000e-08
|
|---|
| 894 | Number of eigenvalues below threshold ... 0
|
|---|
| 895 | Time for construction of square roots ... 0.007 sec
|
|---|
| 896 | Total time needed ... 0.018 sec
|
|---|
| 897 |
|
|---|
| 898 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 899 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 900 | -> Initialize Partial General Contraction ... ok
|
|---|
| 901 | -> Checking for pre-screening matrix
|
|---|
| 902 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 903 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 904 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 905 | -> Pre-screening check done
|
|---|
| 906 | -> done initializing partial contraction
|
|---|
| 907 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 908 | -> Pre-screening successfully read from disk
|
|---|
| 909 | -> Pre-screening set to shark
|
|---|
| 910 | -> Redoing Shell Pair Data ... ok
|
|---|
| 911 | ----------------------
|
|---|
| 912 | SHARK INTEGRAL PACKAGE
|
|---|
| 913 | ----------------------
|
|---|
| 914 |
|
|---|
| 915 | Number of atoms ... 10
|
|---|
| 916 | Number of basis functions ... 345
|
|---|
| 917 | Number of shells ... 135
|
|---|
| 918 | Maximum angular momentum ... 3
|
|---|
| 919 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 920 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 921 | Printlevel ... 2
|
|---|
| 922 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 923 | Coulomb Range Separation ... NOT USED
|
|---|
| 924 | Exchange Range Separation ... NOT USED
|
|---|
| 925 | Finite Nucleus Model ... NOT USED
|
|---|
| 926 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 927 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 928 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 929 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 930 | Integral threshold ... 1.000000e-12
|
|---|
| 931 | Primitive cut-off ... 1.000000e-14
|
|---|
| 932 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 933 |
|
|---|
| 934 | Time for model grid setup = 0.040 sec
|
|---|
| 935 |
|
|---|
| 936 | ------------------------------
|
|---|
| 937 | INITIAL GUESS: MODEL POTENTIAL
|
|---|
| 938 | ------------------------------
|
|---|
| 939 | Loading Hartree-Fock densities ... done
|
|---|
| 940 | Calculating cut-offs ... done
|
|---|
| 941 | Initializing the effective Hamiltonian ... done
|
|---|
| 942 | Setting up the integral package (SHARK) ... done
|
|---|
| 943 | Starting the Coulomb interaction ... -> Generating integrals -
|
|---|
| 944 | -> L=0 0 : 0.002 sec done= 134566 skipped= 2101 prim-skipped= 0
|
|---|
| 945 | -> L=1 0 : 0.001 sec done= 165488 skipped= 2314 prim-skipped= 0
|
|---|
| 946 | -> L=1 1 : 0.001 sec done= 52425 skipped= 424 prim-skipped= 0
|
|---|
| 947 | -> L=2 0 : 0.002 sec done= 104403 skipped= 717 prim-skipped= 0
|
|---|
| 948 | -> L=2 1 : 0.001 sec done= 63334 skipped= 353 prim-skipped= 0
|
|---|
| 949 | -> L=2 2 : 0.001 sec done= 20802 skipped= 153 prim-skipped= 0
|
|---|
| 950 | -> L=3 0 : 0.000 sec done= 26777 skipped= 551 prim-skipped= 0
|
|---|
| 951 | -> L=3 1 : 0.000 sec done= 16163 skipped= 226 prim-skipped= 0
|
|---|
| 952 | -> L=3 2 : 0.001 sec done= 10375 skipped= 120 prim-skipped= 0
|
|---|
| 953 | -> L=3 3 : 0.001 sec done= 1533 skipped= 0 prim-skipped= 0
|
|---|
| 954 | done ( 0.0 sec)
|
|---|
| 955 | Reading the grid ... done
|
|---|
| 956 | Mapping shells ... done
|
|---|
| 957 | Starting the XC term evaluation ... done ( 0.0 sec)
|
|---|
| 958 | Transforming the Hamiltonian ... done ( 0.0 sec)
|
|---|
| 959 | Diagonalizing the Hamiltonian ... done ( 0.0 sec)
|
|---|
| 960 | Back transforming the eigenvectors ... done ( 0.0 sec)
|
|---|
| 961 | Now organizing SCF variables ... done
|
|---|
| 962 | ------------------
|
|---|
| 963 | INITIAL GUESS DONE ( 0.1 sec)
|
|---|
| 964 | ------------------
|
|---|
| 965 | --------------
|
|---|
| 966 | SCF ITERATIONS
|
|---|
| 967 | --------------
|
|---|
| 968 | *** Starting incremental Fock matrix formation ***
|
|---|
| 969 | ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
|
|---|
| 970 | -> L=0 0 0 0: 0.005 sec done= 51341 (= 89.8%) skipped= 5830
|
|---|
| 971 | -> L=1 0 0 0: 0.018 sec done= 126740 (= 89.9%) skipped= 14251
|
|---|
| 972 | -> L=1 0 1 0: 0.032 sec done= 76973 (= 89.5%) skipped= 9005
|
|---|
| 973 | -> L=1 1 0 0: 0.013 sec done= 41574 (= 91.3%) skipped= 3978
|
|---|
| 974 | -> L=1 1 1 0: 0.041 sec done= 51038 (= 91.2%) skipped= 4902
|
|---|
| 975 | -> L=1 1 1 1: 0.009 sec done= 8094 (= 92.4%) skipped= 662
|
|---|
| 976 | -> L=2 0 0 0: 0.017 sec done= 79731 (= 89.6%) skipped= 9257
|
|---|
| 977 | -> RHF LowL loop time = 0.136 sec
|
|---|
| 978 | -> L=2 0 1 0: 0.086 sec done= 97420 (= 89.1%) skipped= 11873
|
|---|
| 979 | -> L=2 0 1 1: 0.032 sec done= 31450 (= 90.7%) skipped= 3217
|
|---|
| 980 | -> L=2 0 2 0: 0.029 sec done= 30005 (= 88.2%) skipped= 4031
|
|---|
| 981 | -> L=2 1 0 0: 0.026 sec done= 49497 (= 90.1%) skipped= 5433
|
|---|
| 982 | -> L=2 1 1 0: 0.080 sec done= 60613 (= 89.8%) skipped= 6873
|
|---|
| 983 | -> L=2 1 2 0: 0.071 sec done= 38028 (= 89.6%) skipped= 4415
|
|---|
| 984 | -> L=2 2 0 0: 0.017 sec done= 17269 (= 92.7%) skipped= 1359
|
|---|
| 985 | -> L=3 0 0 0: 0.009 sec done= 20387 (= 86.1%) skipped= 3305
|
|---|
| 986 | -> L=3 2 0 0: 0.025 sec done= 8706 (= 93.2%) skipped= 638
|
|---|
| 987 | -> L=3 2 1 0: 0.047 sec done= 10660 (= 92.9%) skipped= 819
|
|---|
| 988 | -> L=3 2 1 1: 0.024 sec done= 3397 (= 93.9%) skipped= 219
|
|---|
| 989 | -> L=3 2 2 0: 0.044 sec done= 6725 (= 93.5%) skipped= 471
|
|---|
| 990 | -> L=3 2 2 1: 0.055 sec done= 4164 (= 95.5%) skipped= 197
|
|---|
| 991 | -> L=3 2 2 2: 0.032 sec done= 1386 (= 96.7%) skipped= 48
|
|---|
| 992 | -> L=3 2 3 0: 0.018 sec done= 1673 (= 89.6%) skipped= 194
|
|---|
| 993 | -> L=3 2 3 1: 0.024 sec done= 1072 (= 95.7%) skipped= 48
|
|---|
| 994 | -> L=3 2 3 2: 0.008 sec done= 305 (=100.0%) skipped= 0
|
|---|
| 995 | -> L=3 3 0 0: 0.009 sec done= 1775 (= 94.3%) skipped= 108
|
|---|
| 996 | -> L=3 3 1 1: 0.008 sec done= 695 (= 95.7%) skipped= 31
|
|---|
| 997 | -> L=3 3 2 0: 0.014 sec done= 1391 (= 96.3%) skipped= 53
|
|---|
| 998 | -> L=3 3 2 1: 0.018 sec done= 855 (= 97.8%) skipped= 19
|
|---|
| 999 | -> L=3 3 2 2: 0.011 sec done= 282 (= 97.9%) skipped= 6
|
|---|
| 1000 | -> L=3 3 3 0: 0.006 sec done= 347 (= 92.0%) skipped= 30
|
|---|
| 1001 | -> L=3 3 3 1: 0.008 sec done= 219 (= 96.9%) skipped= 7
|
|---|
| 1002 | -> L=3 3 3 2: 0.005 sec done= 139 (= 96.5%) skipped= 5
|
|---|
| 1003 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 1004 | ->Total SHARK integral loop time = 0.705 sec
|
|---|
| 1005 | -> L=0 0 1 3: 0.009 sec done= 12575 (= 90.5%) skipped= 1320
|
|---|
| 1006 | -> L=0 1 0 3: 0.014 sec done= 24128 (= 86.2%) skipped= 3878
|
|---|
| 1007 | -> L=0 1 1 3: 0.015 sec done= 15440 (= 90.8%) skipped= 1560
|
|---|
| 1008 | -> L=0 1 2 2: 0.022 sec done= 19957 (= 91.3%) skipped= 1902
|
|---|
| 1009 | -> L=0 1 3 3: 0.004 sec done= 1513 (= 93.8%) skipped= 100
|
|---|
| 1010 | -> L=0 2 0 3: 0.015 sec done= 15049 (= 85.1%) skipped= 2632
|
|---|
| 1011 | -> L=0 2 1 3: 0.018 sec done= 9723 (= 90.3%) skipped= 1040
|
|---|
| 1012 | -> L=0 2 2 2: 0.029 sec done= 12515 (= 90.4%) skipped= 1336
|
|---|
| 1013 | -> L=0 3 0 3: 0.003 sec done= 1826 (= 80.4%) skipped= 444
|
|---|
| 1014 | -> L=0 3 1 1: 0.013 sec done= 8014 (= 86.9%) skipped= 1211
|
|---|
| 1015 | -> L=0 3 1 2: 0.021 sec done= 9648 (= 86.4%) skipped= 1518
|
|---|
| 1016 | -> L=0 3 1 3: 0.010 sec done= 2469 (= 86.3%) skipped= 393
|
|---|
| 1017 | -> L=0 3 2 2: 0.013 sec done= 3171 (= 86.2%) skipped= 507
|
|---|
| 1018 | -> L=1 1 1 2: 0.034 sec done= 20025 (= 93.4%) skipped= 1412
|
|---|
| 1019 | -> L=1 1 1 3: 0.012 sec done= 5132 (= 93.2%) skipped= 376
|
|---|
| 1020 | -> L=1 1 2 2: 0.019 sec done= 6639 (= 93.9%) skipped= 435
|
|---|
| 1021 | -> L=1 2 1 2: 0.038 sec done= 11606 (= 90.4%) skipped= 1230
|
|---|
| 1022 | -> L=1 2 1 3: 0.028 sec done= 6073 (= 91.5%) skipped= 565
|
|---|
| 1023 | -> L=1 2 2 2: 0.046 sec done= 7834 (= 92.0%) skipped= 684
|
|---|
| 1024 | -> L=1 3 1 3: 0.007 sec done= 806 (= 95.0%) skipped= 42
|
|---|
| 1025 | -> L=1 3 2 2: 0.020 sec done= 2178 (= 95.1%) skipped= 112
|
|---|
| 1026 | -> L=2 2 2 2: 0.017 sec done= 1327 (= 97.6%) skipped= 33
|
|---|
| 1027 | ->Total LIBINT loop time = 0.417 sec
|
|---|
| 1028 |
|
|---|
| 1029 | ----------------------------
|
|---|
| 1030 | ! ITERATION 0 !
|
|---|
| 1031 | ----------------------------
|
|---|
| 1032 | Total Energy : -493.780059056649 Eh
|
|---|
| 1033 | Energy Change : -493.780059056649 Eh
|
|---|
| 1034 | MAX-DP : 0.063766092152
|
|---|
| 1035 | RMS-DP : 0.000647157514
|
|---|
| 1036 | Actual Damping : 0.7000
|
|---|
| 1037 | Actual Level Shift : 0.2500 Eh
|
|---|
| 1038 |
|
|---|
| 1039 | ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
|
|---|
| 1040 | -> L=0 0 0 0: 0.005 sec done= 49239 (= 86.1%) skipped= 7932
|
|---|
| 1041 | -> L=1 0 0 0: 0.018 sec done= 121381 (= 86.1%) skipped= 19610
|
|---|
| 1042 | -> L=1 0 1 0: 0.031 sec done= 73532 (= 85.5%) skipped= 12446
|
|---|
| 1043 | -> L=1 1 0 0: 0.013 sec done= 40034 (= 87.9%) skipped= 5518
|
|---|
| 1044 | -> L=1 1 1 0: 0.041 sec done= 49037 (= 87.7%) skipped= 6903
|
|---|
| 1045 | -> L=1 1 1 1: 0.009 sec done= 7792 (= 89.0%) skipped= 964
|
|---|
| 1046 | -> L=2 0 0 0: 0.016 sec done= 76262 (= 85.7%) skipped= 12726
|
|---|
| 1047 | -> RHF LowL loop time = 0.133 sec
|
|---|
| 1048 | -> L=2 0 1 0: 0.080 sec done= 93270 (= 85.3%) skipped= 16023
|
|---|
| 1049 | -> L=2 0 1 1: 0.031 sec done= 30209 (= 87.1%) skipped= 4458
|
|---|
| 1050 | -> L=2 0 2 0: 0.028 sec done= 28557 (= 83.9%) skipped= 5479
|
|---|
| 1051 | -> L=2 1 0 0: 0.025 sec done= 47865 (= 87.1%) skipped= 7065
|
|---|
| 1052 | -> L=2 1 1 0: 0.078 sec done= 58635 (= 86.9%) skipped= 8851
|
|---|
| 1053 | -> L=2 1 2 0: 0.068 sec done= 36513 (= 86.0%) skipped= 5930
|
|---|
| 1054 | -> L=2 2 0 0: 0.016 sec done= 16829 (= 90.3%) skipped= 1799
|
|---|
| 1055 | -> L=3 0 0 0: 0.008 sec done= 19396 (= 81.9%) skipped= 4296
|
|---|
| 1056 | -> L=3 2 0 0: 0.020 sec done= 8512 (= 91.1%) skipped= 832
|
|---|
| 1057 | -> L=3 2 1 0: 0.045 sec done= 10410 (= 90.7%) skipped= 1069
|
|---|
| 1058 | -> L=3 2 1 1: 0.023 sec done= 3335 (= 92.2%) skipped= 281
|
|---|
| 1059 | -> L=3 2 2 0: 0.042 sec done= 6473 (= 90.0%) skipped= 723
|
|---|
| 1060 | -> L=3 2 2 1: 0.053 sec done= 4069 (= 93.3%) skipped= 292
|
|---|
| 1061 | -> L=3 2 2 2: 0.031 sec done= 1355 (= 94.5%) skipped= 79
|
|---|
| 1062 | -> L=3 2 3 0: 0.017 sec done= 1618 (= 86.7%) skipped= 249
|
|---|
| 1063 | -> L=3 2 3 1: 0.023 sec done= 1054 (= 94.1%) skipped= 66
|
|---|
| 1064 | -> L=3 2 3 2: 0.007 sec done= 305 (=100.0%) skipped= 0
|
|---|
| 1065 | -> L=3 3 0 0: 0.009 sec done= 1733 (= 92.0%) skipped= 150
|
|---|
| 1066 | -> L=3 3 1 1: 0.008 sec done= 680 (= 93.7%) skipped= 46
|
|---|
| 1067 | -> L=3 3 2 0: 0.014 sec done= 1346 (= 93.2%) skipped= 98
|
|---|
| 1068 | -> L=3 3 2 1: 0.017 sec done= 839 (= 96.0%) skipped= 35
|
|---|
| 1069 | -> L=3 3 2 2: 0.011 sec done= 278 (= 96.5%) skipped= 10
|
|---|
| 1070 | -> L=3 3 3 0: 0.006 sec done= 336 (= 89.1%) skipped= 41
|
|---|
| 1071 | -> L=3 3 3 1: 0.008 sec done= 217 (= 96.0%) skipped= 9
|
|---|
| 1072 | -> L=3 3 3 2: 0.005 sec done= 139 (= 96.5%) skipped= 5
|
|---|
| 1073 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 1074 | ->Total SHARK integral loop time = 0.675 sec
|
|---|
| 1075 | -> L=0 0 1 3: 0.007 sec done= 12196 (= 87.8%) skipped= 1699
|
|---|
| 1076 | -> L=0 1 0 3: 0.013 sec done= 22999 (= 82.1%) skipped= 5007
|
|---|
| 1077 | -> L=0 1 1 3: 0.015 sec done= 14869 (= 87.5%) skipped= 2131
|
|---|
| 1078 | -> L=0 1 2 2: 0.022 sec done= 19284 (= 88.2%) skipped= 2575
|
|---|
| 1079 | -> L=0 1 3 3: 0.004 sec done= 1465 (= 90.8%) skipped= 148
|
|---|
| 1080 | -> L=0 2 0 3: 0.015 sec done= 14293 (= 80.8%) skipped= 3388
|
|---|
| 1081 | -> L=0 2 1 3: 0.018 sec done= 9326 (= 86.6%) skipped= 1437
|
|---|
| 1082 | -> L=0 2 2 2: 0.028 sec done= 12043 (= 86.9%) skipped= 1808
|
|---|
| 1083 | -> L=0 3 0 3: 0.003 sec done= 1724 (= 75.9%) skipped= 546
|
|---|
| 1084 | -> L=0 3 1 1: 0.012 sec done= 7705 (= 83.5%) skipped= 1520
|
|---|
| 1085 | -> L=0 3 1 2: 0.021 sec done= 9288 (= 83.2%) skipped= 1878
|
|---|
| 1086 | -> L=0 3 1 3: 0.009 sec done= 2385 (= 83.3%) skipped= 477
|
|---|
| 1087 | -> L=0 3 2 2: 0.012 sec done= 3051 (= 83.0%) skipped= 627
|
|---|
| 1088 | -> L=1 1 1 2: 0.032 sec done= 19280 (= 89.9%) skipped= 2157
|
|---|
| 1089 | -> L=1 1 1 3: 0.012 sec done= 4942 (= 89.7%) skipped= 566
|
|---|
| 1090 | -> L=1 1 2 2: 0.018 sec done= 6400 (= 90.5%) skipped= 674
|
|---|
| 1091 | -> L=1 2 1 2: 0.036 sec done= 11196 (= 87.2%) skipped= 1640
|
|---|
| 1092 | -> L=1 2 1 3: 0.027 sec done= 5875 (= 88.5%) skipped= 763
|
|---|
| 1093 | -> L=1 2 2 2: 0.045 sec done= 7561 (= 88.8%) skipped= 957
|
|---|
| 1094 | -> L=1 3 1 3: 0.007 sec done= 777 (= 91.6%) skipped= 71
|
|---|
| 1095 | -> L=1 3 2 2: 0.019 sec done= 2115 (= 92.4%) skipped= 175
|
|---|
| 1096 | -> L=2 2 2 2: 0.017 sec done= 1306 (= 96.0%) skipped= 54
|
|---|
| 1097 | ->Total LIBINT loop time = 0.400 sec
|
|---|
| 1098 |
|
|---|
| 1099 | ----------------------------
|
|---|
| 1100 | ! ITERATION 1 !
|
|---|
| 1101 | ----------------------------
|
|---|
| 1102 | Total Energy : -493.848752829295 Eh
|
|---|
| 1103 | Energy Change : -0.068693772646 Eh
|
|---|
| 1104 | MAX-DP : 0.046093343589
|
|---|
| 1105 | RMS-DP : 0.000498759338
|
|---|
| 1106 | Actual Damping : 0.7000
|
|---|
| 1107 | Actual Level Shift : 0.2500 Eh
|
|---|
| 1108 |
|
|---|
| 1109 | ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
|
|---|
| 1110 | -> L=0 0 0 0: 0.005 sec done= 49025 (= 85.8%) skipped= 8146
|
|---|
| 1111 | -> L=1 0 0 0: 0.017 sec done= 120777 (= 85.7%) skipped= 20214
|
|---|
| 1112 | -> L=1 0 1 0: 0.030 sec done= 73170 (= 85.1%) skipped= 12808
|
|---|
| 1113 | -> L=1 1 0 0: 0.013 sec done= 39897 (= 87.6%) skipped= 5655
|
|---|
| 1114 | -> L=1 1 1 0: 0.040 sec done= 48877 (= 87.4%) skipped= 7063
|
|---|
| 1115 | -> L=1 1 1 1: 0.009 sec done= 7774 (= 88.8%) skipped= 982
|
|---|
| 1116 | -> L=2 0 0 0: 0.017 sec done= 75872 (= 85.3%) skipped= 13116
|
|---|
| 1117 | -> RHF LowL loop time = 0.131 sec
|
|---|
| 1118 | -> L=2 0 1 0: 0.081 sec done= 92869 (= 85.0%) skipped= 16424
|
|---|
| 1119 | -> L=2 0 1 1: 0.031 sec done= 30089 (= 86.8%) skipped= 4578
|
|---|
| 1120 | -> L=2 0 2 0: 0.028 sec done= 28409 (= 83.5%) skipped= 5627
|
|---|
| 1121 | -> L=2 1 0 0: 0.026 sec done= 47673 (= 86.8%) skipped= 7257
|
|---|
| 1122 | -> L=2 1 1 0: 0.081 sec done= 58419 (= 86.6%) skipped= 9067
|
|---|
| 1123 | -> L=2 1 2 0: 0.070 sec done= 36316 (= 85.6%) skipped= 6127
|
|---|
| 1124 | -> L=2 2 0 0: 0.016 sec done= 16769 (= 90.0%) skipped= 1859
|
|---|
| 1125 | -> L=3 0 0 0: 0.009 sec done= 19256 (= 81.3%) skipped= 4436
|
|---|
| 1126 | -> L=3 2 0 0: 0.020 sec done= 8484 (= 90.8%) skipped= 860
|
|---|
| 1127 | -> L=3 2 1 0: 0.045 sec done= 10384 (= 90.5%) skipped= 1095
|
|---|
| 1128 | -> L=3 2 1 1: 0.023 sec done= 3323 (= 91.9%) skipped= 293
|
|---|
| 1129 | -> L=3 2 2 0: 0.042 sec done= 6445 (= 89.6%) skipped= 751
|
|---|
| 1130 | -> L=3 2 2 1: 0.053 sec done= 4061 (= 93.1%) skipped= 300
|
|---|
| 1131 | -> L=3 2 2 2: 0.032 sec done= 1353 (= 94.4%) skipped= 81
|
|---|
| 1132 | -> L=3 2 3 0: 0.017 sec done= 1607 (= 86.1%) skipped= 260
|
|---|
| 1133 | -> L=3 2 3 1: 0.024 sec done= 1050 (= 93.8%) skipped= 70
|
|---|
| 1134 | -> L=3 2 3 2: 0.007 sec done= 305 (=100.0%) skipped= 0
|
|---|
| 1135 | -> L=3 3 0 0: 0.009 sec done= 1731 (= 91.9%) skipped= 152
|
|---|
| 1136 | -> L=3 3 1 1: 0.008 sec done= 679 (= 93.5%) skipped= 47
|
|---|
| 1137 | -> L=3 3 2 0: 0.014 sec done= 1341 (= 92.9%) skipped= 103
|
|---|
| 1138 | -> L=3 3 2 1: 0.018 sec done= 834 (= 95.4%) skipped= 40
|
|---|
| 1139 | -> L=3 3 2 2: 0.011 sec done= 278 (= 96.5%) skipped= 10
|
|---|
| 1140 | -> L=3 3 3 0: 0.006 sec done= 334 (= 88.6%) skipped= 43
|
|---|
| 1141 | -> L=3 3 3 1: 0.008 sec done= 215 (= 95.1%) skipped= 11
|
|---|
| 1142 | -> L=3 3 3 2: 0.005 sec done= 139 (= 96.5%) skipped= 5
|
|---|
| 1143 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 1144 | ->Total SHARK integral loop time = 0.683 sec
|
|---|
| 1145 | -> L=0 0 1 3: 0.007 sec done= 12153 (= 87.5%) skipped= 1742
|
|---|
| 1146 | -> L=0 1 0 3: 0.013 sec done= 22869 (= 81.7%) skipped= 5137
|
|---|
| 1147 | -> L=0 1 1 3: 0.014 sec done= 14826 (= 87.2%) skipped= 2174
|
|---|
| 1148 | -> L=0 1 2 2: 0.021 sec done= 19196 (= 87.8%) skipped= 2663
|
|---|
| 1149 | -> L=0 1 3 3: 0.004 sec done= 1459 (= 90.5%) skipped= 154
|
|---|
| 1150 | -> L=0 2 0 3: 0.015 sec done= 14211 (= 80.4%) skipped= 3470
|
|---|
| 1151 | -> L=0 2 1 3: 0.018 sec done= 9289 (= 86.3%) skipped= 1474
|
|---|
| 1152 | -> L=0 2 2 2: 0.028 sec done= 12000 (= 86.6%) skipped= 1851
|
|---|
| 1153 | -> L=0 3 0 3: 0.003 sec done= 1712 (= 75.4%) skipped= 558
|
|---|
| 1154 | -> L=0 3 1 1: 0.012 sec done= 7675 (= 83.2%) skipped= 1550
|
|---|
| 1155 | -> L=0 3 1 2: 0.021 sec done= 9228 (= 82.6%) skipped= 1938
|
|---|
| 1156 | -> L=0 3 1 3: 0.009 sec done= 2369 (= 82.8%) skipped= 493
|
|---|
| 1157 | -> L=0 3 2 2: 0.012 sec done= 3031 (= 82.4%) skipped= 647
|
|---|
| 1158 | -> L=1 1 1 2: 0.032 sec done= 19221 (= 89.7%) skipped= 2216
|
|---|
| 1159 | -> L=1 1 1 3: 0.012 sec done= 4912 (= 89.2%) skipped= 596
|
|---|
| 1160 | -> L=1 1 2 2: 0.018 sec done= 6386 (= 90.3%) skipped= 688
|
|---|
| 1161 | -> L=1 2 1 2: 0.036 sec done= 11168 (= 87.0%) skipped= 1668
|
|---|
| 1162 | -> L=1 2 1 3: 0.027 sec done= 5853 (= 88.2%) skipped= 785
|
|---|
| 1163 | -> L=1 2 2 2: 0.044 sec done= 7523 (= 88.3%) skipped= 995
|
|---|
| 1164 | -> L=1 3 1 3: 0.007 sec done= 776 (= 91.5%) skipped= 72
|
|---|
| 1165 | -> L=1 3 2 2: 0.019 sec done= 2108 (= 92.1%) skipped= 182
|
|---|
| 1166 | -> L=2 2 2 2: 0.017 sec done= 1300 (= 95.6%) skipped= 60
|
|---|
| 1167 | ->Total LIBINT loop time = 0.396 sec
|
|---|
| 1168 | ***Turning on DIIS***
|
|---|
| 1169 |
|
|---|
| 1170 | ----------------------------
|
|---|
| 1171 | ! ITERATION 2 !
|
|---|
| 1172 | ----------------------------
|
|---|
| 1173 | Total Energy : -493.889349442671 Eh
|
|---|
| 1174 | Energy Change : -0.040596613376 Eh
|
|---|
| 1175 | MAX-DP : 0.032771986111
|
|---|
| 1176 | RMS-DP : 0.000355731174
|
|---|
| 1177 | Actual Damping : 0.7000
|
|---|
| 1178 | Actual Level Shift : 0.2500 Eh
|
|---|
| 1179 | DIIS-Error : 0.111461183490
|
|---|
| 1180 |
|
|---|
| 1181 | ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
|
|---|
| 1182 | -> L=0 0 0 0: 0.005 sec done= 48685 (= 85.2%) skipped= 8486
|
|---|
| 1183 | -> L=1 0 0 0: 0.017 sec done= 119934 (= 85.1%) skipped= 21057
|
|---|
| 1184 | -> L=1 0 1 0: 0.030 sec done= 72658 (= 84.5%) skipped= 13320
|
|---|
| 1185 | -> L=1 1 0 0: 0.013 sec done= 39666 (= 87.1%) skipped= 5886
|
|---|
| 1186 | -> L=1 1 1 0: 0.039 sec done= 48570 (= 86.8%) skipped= 7370
|
|---|
| 1187 | -> L=1 1 1 1: 0.009 sec done= 7731 (= 88.3%) skipped= 1025
|
|---|
| 1188 | -> L=2 0 0 0: 0.016 sec done= 75335 (= 84.7%) skipped= 13653
|
|---|
| 1189 | -> RHF LowL loop time = 0.130 sec
|
|---|
| 1190 | -> L=2 0 1 0: 0.080 sec done= 92183 (= 84.3%) skipped= 17110
|
|---|
| 1191 | -> L=2 0 1 1: 0.031 sec done= 29895 (= 86.2%) skipped= 4772
|
|---|
| 1192 | -> L=2 0 2 0: 0.027 sec done= 28184 (= 82.8%) skipped= 5852
|
|---|
| 1193 | -> L=2 1 0 0: 0.025 sec done= 47392 (= 86.3%) skipped= 7538
|
|---|
| 1194 | -> L=2 1 1 0: 0.078 sec done= 58091 (= 86.1%) skipped= 9395
|
|---|
| 1195 | -> L=2 1 2 0: 0.069 sec done= 36026 (= 84.9%) skipped= 6417
|
|---|
| 1196 | -> L=2 2 0 0: 0.016 sec done= 16694 (= 89.6%) skipped= 1934
|
|---|
| 1197 | -> L=3 0 0 0: 0.008 sec done= 19114 (= 80.7%) skipped= 4578
|
|---|
| 1198 | -> L=3 2 0 0: 0.020 sec done= 8461 (= 90.6%) skipped= 883
|
|---|
| 1199 | -> L=3 2 1 0: 0.045 sec done= 10350 (= 90.2%) skipped= 1129
|
|---|
| 1200 | -> L=3 2 1 1: 0.023 sec done= 3316 (= 91.7%) skipped= 300
|
|---|
| 1201 | -> L=3 2 2 0: 0.041 sec done= 6420 (= 89.2%) skipped= 776
|
|---|
| 1202 | -> L=3 2 2 1: 0.053 sec done= 4037 (= 92.6%) skipped= 324
|
|---|
| 1203 | -> L=3 2 2 2: 0.032 sec done= 1352 (= 94.3%) skipped= 82
|
|---|
| 1204 | -> L=3 2 3 0: 0.017 sec done= 1594 (= 85.4%) skipped= 273
|
|---|
| 1205 | -> L=3 2 3 1: 0.023 sec done= 1048 (= 93.6%) skipped= 72
|
|---|
| 1206 | -> L=3 2 3 2: 0.007 sec done= 305 (=100.0%) skipped= 0
|
|---|
| 1207 | -> L=3 3 0 0: 0.009 sec done= 1729 (= 91.8%) skipped= 154
|
|---|
| 1208 | -> L=3 3 1 1: 0.008 sec done= 677 (= 93.3%) skipped= 49
|
|---|
| 1209 | -> L=3 3 2 0: 0.014 sec done= 1336 (= 92.5%) skipped= 108
|
|---|
| 1210 | -> L=3 3 2 1: 0.018 sec done= 831 (= 95.1%) skipped= 43
|
|---|
| 1211 | -> L=3 3 2 2: 0.011 sec done= 278 (= 96.5%) skipped= 10
|
|---|
| 1212 | -> L=3 3 3 0: 0.006 sec done= 333 (= 88.3%) skipped= 44
|
|---|
| 1213 | -> L=3 3 3 1: 0.007 sec done= 215 (= 95.1%) skipped= 11
|
|---|
| 1214 | -> L=3 3 3 2: 0.005 sec done= 139 (= 96.5%) skipped= 5
|
|---|
| 1215 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 1216 | ->Total SHARK integral loop time = 0.672 sec
|
|---|
| 1217 | -> L=0 0 1 3: 0.007 sec done= 12081 (= 86.9%) skipped= 1814
|
|---|
| 1218 | -> L=0 1 0 3: 0.013 sec done= 22699 (= 81.1%) skipped= 5307
|
|---|
| 1219 | -> L=0 1 1 3: 0.014 sec done= 14741 (= 86.7%) skipped= 2259
|
|---|
| 1220 | -> L=0 1 2 2: 0.021 sec done= 19107 (= 87.4%) skipped= 2752
|
|---|
| 1221 | -> L=0 1 3 3: 0.004 sec done= 1454 (= 90.1%) skipped= 159
|
|---|
| 1222 | -> L=0 2 0 3: 0.014 sec done= 14092 (= 79.7%) skipped= 3589
|
|---|
| 1223 | -> L=0 2 1 3: 0.018 sec done= 9221 (= 85.7%) skipped= 1542
|
|---|
| 1224 | -> L=0 2 2 2: 0.028 sec done= 11949 (= 86.3%) skipped= 1902
|
|---|
| 1225 | -> L=0 3 0 3: 0.003 sec done= 1694 (= 74.6%) skipped= 576
|
|---|
| 1226 | -> L=0 3 1 1: 0.012 sec done= 7623 (= 82.6%) skipped= 1602
|
|---|
| 1227 | -> L=0 3 1 2: 0.020 sec done= 9150 (= 81.9%) skipped= 2016
|
|---|
| 1228 | -> L=0 3 1 3: 0.009 sec done= 2352 (= 82.2%) skipped= 510
|
|---|
| 1229 | -> L=0 3 2 2: 0.012 sec done= 3009 (= 81.8%) skipped= 669
|
|---|
| 1230 | -> L=1 1 1 2: 0.032 sec done= 19086 (= 89.0%) skipped= 2351
|
|---|
| 1231 | -> L=1 1 1 3: 0.011 sec done= 4887 (= 88.7%) skipped= 621
|
|---|
| 1232 | -> L=1 1 2 2: 0.018 sec done= 6344 (= 89.7%) skipped= 730
|
|---|
| 1233 | -> L=1 2 1 2: 0.036 sec done= 11102 (= 86.5%) skipped= 1734
|
|---|
| 1234 | -> L=1 2 1 3: 0.026 sec done= 5825 (= 87.8%) skipped= 813
|
|---|
| 1235 | -> L=1 2 2 2: 0.043 sec done= 7486 (= 87.9%) skipped= 1032
|
|---|
| 1236 | -> L=1 3 1 3: 0.006 sec done= 771 (= 90.9%) skipped= 77
|
|---|
| 1237 | -> L=1 3 2 2: 0.019 sec done= 2097 (= 91.6%) skipped= 193
|
|---|
| 1238 | -> L=2 2 2 2: 0.017 sec done= 1296 (= 95.3%) skipped= 64
|
|---|
| 1239 | ->Total LIBINT loop time = 0.395 sec
|
|---|
| 1240 |
|
|---|
| 1241 | ----------------------------
|
|---|
| 1242 | ! ITERATION 3 !
|
|---|
| 1243 | ----------------------------
|
|---|
| 1244 | Total Energy : -494.343972118628 Eh
|
|---|
| 1245 | Energy Change : -0.454622675957 Eh
|
|---|
| 1246 | MAX-DP : 0.078637568265
|
|---|
| 1247 | RMS-DP : 0.000903261878
|
|---|
| 1248 | Actual Damping : 0.0000
|
|---|
| 1249 | Actual Level Shift : 0.2500 Eh
|
|---|
| 1250 | DIIS-Error : 0.077497461321
|
|---|
| 1251 | DIIS coefficients:
|
|---|
| 1252 | -1.04235 2.04235
|
|---|
| 1253 |
|
|---|
| 1254 | ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
|
|---|
| 1255 | -> L=0 0 0 0: 0.005 sec done= 49518 (= 86.6%) skipped= 7653
|
|---|
| 1256 | -> L=1 0 0 0: 0.018 sec done= 122123 (= 86.6%) skipped= 18868
|
|---|
| 1257 | -> L=1 0 1 0: 0.030 sec done= 73971 (= 86.0%) skipped= 12007
|
|---|
| 1258 | -> L=1 1 0 0: 0.013 sec done= 40334 (= 88.5%) skipped= 5218
|
|---|
| 1259 | -> L=1 1 1 0: 0.041 sec done= 49437 (= 88.4%) skipped= 6503
|
|---|
| 1260 | -> L=1 1 1 1: 0.009 sec done= 7874 (= 89.9%) skipped= 882
|
|---|
| 1261 | -> L=2 0 0 0: 0.017 sec done= 76895 (= 86.4%) skipped= 12093
|
|---|
| 1262 | -> RHF LowL loop time = 0.134 sec
|
|---|
| 1263 | -> L=2 0 1 0: 0.080 sec done= 94141 (= 86.1%) skipped= 15152
|
|---|
| 1264 | -> L=2 0 1 1: 0.032 sec done= 30475 (= 87.9%) skipped= 4192
|
|---|
| 1265 | -> L=2 0 2 0: 0.028 sec done= 28950 (= 85.1%) skipped= 5086
|
|---|
| 1266 | -> L=2 1 0 0: 0.025 sec done= 48196 (= 87.7%) skipped= 6734
|
|---|
| 1267 | -> L=2 1 1 0: 0.076 sec done= 59066 (= 87.5%) skipped= 8420
|
|---|
| 1268 | -> L=2 1 2 0: 0.070 sec done= 36941 (= 87.0%) skipped= 5502
|
|---|
| 1269 | -> L=2 2 0 0: 0.016 sec done= 16927 (= 90.9%) skipped= 1701
|
|---|
| 1270 | -> L=3 0 0 0: 0.008 sec done= 19511 (= 82.4%) skipped= 4181
|
|---|
| 1271 | -> L=3 2 0 0: 0.020 sec done= 8561 (= 91.6%) skipped= 783
|
|---|
| 1272 | -> L=3 2 1 0: 0.045 sec done= 10461 (= 91.1%) skipped= 1018
|
|---|
| 1273 | -> L=3 2 1 1: 0.023 sec done= 3345 (= 92.5%) skipped= 271
|
|---|
| 1274 | -> L=3 2 2 0: 0.042 sec done= 6561 (= 91.2%) skipped= 635
|
|---|
| 1275 | -> L=3 2 2 1: 0.053 sec done= 4108 (= 94.2%) skipped= 253
|
|---|
| 1276 | -> L=3 2 2 2: 0.032 sec done= 1363 (= 95.0%) skipped= 71
|
|---|
| 1277 | -> L=3 2 3 0: 0.018 sec done= 1630 (= 87.3%) skipped= 237
|
|---|
| 1278 | -> L=3 2 3 1: 0.024 sec done= 1058 (= 94.5%) skipped= 62
|
|---|
| 1279 | -> L=3 2 3 2: 0.008 sec done= 305 (=100.0%) skipped= 0
|
|---|
| 1280 | -> L=3 3 0 0: 0.009 sec done= 1741 (= 92.5%) skipped= 142
|
|---|
| 1281 | -> L=3 3 1 1: 0.009 sec done= 683 (= 94.1%) skipped= 43
|
|---|
| 1282 | -> L=3 3 2 0: 0.017 sec done= 1370 (= 94.9%) skipped= 74
|
|---|
| 1283 | -> L=3 3 2 1: 0.018 sec done= 844 (= 96.6%) skipped= 30
|
|---|
| 1284 | -> L=3 3 2 2: 0.011 sec done= 279 (= 96.9%) skipped= 9
|
|---|
| 1285 | -> L=3 3 3 0: 0.006 sec done= 341 (= 90.5%) skipped= 36
|
|---|
| 1286 | -> L=3 3 3 1: 0.008 sec done= 217 (= 96.0%) skipped= 9
|
|---|
| 1287 | -> L=3 3 3 2: 0.005 sec done= 139 (= 96.5%) skipped= 5
|
|---|
| 1288 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 1289 | ->Total SHARK integral loop time = 0.683 sec
|
|---|
| 1290 | -> L=0 0 1 3: 0.008 sec done= 12267 (= 88.3%) skipped= 1628
|
|---|
| 1291 | -> L=0 1 0 3: 0.013 sec done= 23185 (= 82.8%) skipped= 4821
|
|---|
| 1292 | -> L=0 1 1 3: 0.015 sec done= 14968 (= 88.0%) skipped= 2032
|
|---|
| 1293 | -> L=0 1 2 2: 0.022 sec done= 19390 (= 88.7%) skipped= 2469
|
|---|
| 1294 | -> L=0 1 3 3: 0.004 sec done= 1469 (= 91.1%) skipped= 144
|
|---|
| 1295 | -> L=0 2 0 3: 0.015 sec done= 14481 (= 81.9%) skipped= 3200
|
|---|
| 1296 | -> L=0 2 1 3: 0.018 sec done= 9442 (= 87.7%) skipped= 1321
|
|---|
| 1297 | -> L=0 2 2 2: 0.028 sec done= 12182 (= 88.0%) skipped= 1669
|
|---|
| 1298 | -> L=0 3 0 3: 0.003 sec done= 1740 (= 76.7%) skipped= 530
|
|---|
| 1299 | -> L=0 3 1 1: 0.012 sec done= 7758 (= 84.1%) skipped= 1467
|
|---|
| 1300 | -> L=0 3 1 2: 0.021 sec done= 9404 (= 84.2%) skipped= 1762
|
|---|
| 1301 | -> L=0 3 1 3: 0.009 sec done= 2414 (= 84.3%) skipped= 448
|
|---|
| 1302 | -> L=0 3 2 2: 0.012 sec done= 3088 (= 84.0%) skipped= 590
|
|---|
| 1303 | -> L=1 1 1 2: 0.033 sec done= 19490 (= 90.9%) skipped= 1947
|
|---|
| 1304 | -> L=1 1 1 3: 0.012 sec done= 4988 (= 90.6%) skipped= 520
|
|---|
| 1305 | -> L=1 1 2 2: 0.019 sec done= 6483 (= 91.6%) skipped= 591
|
|---|
| 1306 | -> L=1 2 1 2: 0.037 sec done= 11325 (= 88.2%) skipped= 1511
|
|---|
| 1307 | -> L=1 2 1 3: 0.027 sec done= 5929 (= 89.3%) skipped= 709
|
|---|
| 1308 | -> L=1 2 2 2: 0.045 sec done= 7661 (= 89.9%) skipped= 857
|
|---|
| 1309 | -> L=1 3 1 3: 0.007 sec done= 790 (= 93.2%) skipped= 58
|
|---|
| 1310 | -> L=1 3 2 2: 0.020 sec done= 2138 (= 93.4%) skipped= 152
|
|---|
| 1311 | -> L=2 2 2 2: 0.017 sec done= 1310 (= 96.3%) skipped= 50
|
|---|
| 1312 | ->Total LIBINT loop time = 0.401 sec
|
|---|
| 1313 |
|
|---|
| 1314 | ----------------------------
|
|---|
| 1315 | ! ITERATION 4 !
|
|---|
| 1316 | ----------------------------
|
|---|
| 1317 | Total Energy : -493.921838281607 Eh
|
|---|
| 1318 | Energy Change : 0.422133837021 Eh
|
|---|
| 1319 | MAX-DP : 0.009976099374
|
|---|
| 1320 | RMS-DP : 0.000118732472
|
|---|
| 1321 | Actual Damping : 0.0000
|
|---|
| 1322 | Actual Level Shift : 0.2500 Eh
|
|---|
| 1323 | DIIS-Error : 0.007515378170
|
|---|
| 1324 | DIIS coefficients:
|
|---|
| 1325 | 0.10978 -0.10190 0.99212
|
|---|
| 1326 |
|
|---|
| 1327 | ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
|
|---|
| 1328 | -> L=0 0 0 0: 0.005 sec done= 47668 (= 83.4%) skipped= 9503
|
|---|
| 1329 | -> L=1 0 0 0: 0.017 sec done= 117053 (= 83.0%) skipped= 23938
|
|---|
| 1330 | -> L=1 0 1 0: 0.029 sec done= 70917 (= 82.5%) skipped= 15061
|
|---|
| 1331 | -> L=1 1 0 0: 0.012 sec done= 38853 (= 85.3%) skipped= 6699
|
|---|
| 1332 | -> L=1 1 1 0: 0.039 sec done= 47516 (= 84.9%) skipped= 8424
|
|---|
| 1333 | -> L=1 1 1 1: 0.009 sec done= 7544 (= 86.2%) skipped= 1212
|
|---|
| 1334 | -> L=2 0 0 0: 0.017 sec done= 73325 (= 82.4%) skipped= 15663
|
|---|
| 1335 | -> RHF LowL loop time = 0.129 sec
|
|---|
| 1336 | -> L=2 0 1 0: 0.077 sec done= 89727 (= 82.1%) skipped= 19566
|
|---|
| 1337 | -> L=2 0 1 1: 0.030 sec done= 29198 (= 84.2%) skipped= 5469
|
|---|
| 1338 | -> L=2 0 2 0: 0.026 sec done= 27158 (= 79.8%) skipped= 6878
|
|---|
| 1339 | -> L=2 1 0 0: 0.024 sec done= 46486 (= 84.6%) skipped= 8444
|
|---|
| 1340 | -> L=2 1 1 0: 0.075 sec done= 56951 (= 84.4%) skipped= 10535
|
|---|
| 1341 | -> L=2 1 2 0: 0.067 sec done= 35037 (= 82.6%) skipped= 7406
|
|---|
| 1342 | -> L=2 2 0 0: 0.016 sec done= 16457 (= 88.3%) skipped= 2171
|
|---|
| 1343 | -> L=3 0 0 0: 0.008 sec done= 18500 (= 78.1%) skipped= 5192
|
|---|
| 1344 | -> L=3 2 0 0: 0.019 sec done= 8360 (= 89.5%) skipped= 984
|
|---|
| 1345 | -> L=3 2 1 0: 0.044 sec done= 10220 (= 89.0%) skipped= 1259
|
|---|
| 1346 | -> L=3 2 1 1: 0.023 sec done= 3286 (= 90.9%) skipped= 330
|
|---|
| 1347 | -> L=3 2 2 0: 0.040 sec done= 6295 (= 87.5%) skipped= 901
|
|---|
| 1348 | -> L=3 2 2 1: 0.051 sec done= 3988 (= 91.4%) skipped= 373
|
|---|
| 1349 | -> L=3 2 2 2: 0.031 sec done= 1335 (= 93.1%) skipped= 99
|
|---|
| 1350 | -> L=3 2 3 0: 0.017 sec done= 1565 (= 83.8%) skipped= 302
|
|---|
| 1351 | -> L=3 2 3 1: 0.023 sec done= 1032 (= 92.1%) skipped= 88
|
|---|
| 1352 | -> L=3 2 3 2: 0.008 sec done= 305 (=100.0%) skipped= 0
|
|---|
| 1353 | -> L=3 3 0 0: 0.009 sec done= 1717 (= 91.2%) skipped= 166
|
|---|
| 1354 | -> L=3 3 1 1: 0.009 sec done= 672 (= 92.6%) skipped= 54
|
|---|
| 1355 | -> L=3 3 2 0: 0.014 sec done= 1322 (= 91.6%) skipped= 122
|
|---|
| 1356 | -> L=3 3 2 1: 0.017 sec done= 826 (= 94.5%) skipped= 48
|
|---|
| 1357 | -> L=3 3 2 2: 0.011 sec done= 277 (= 96.2%) skipped= 11
|
|---|
| 1358 | -> L=3 3 3 0: 0.005 sec done= 328 (= 87.0%) skipped= 49
|
|---|
| 1359 | -> L=3 3 3 1: 0.007 sec done= 214 (= 94.7%) skipped= 12
|
|---|
| 1360 | -> L=3 3 3 2: 0.005 sec done= 139 (= 96.5%) skipped= 5
|
|---|
| 1361 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 1362 | ->Total SHARK integral loop time = 0.657 sec
|
|---|
| 1363 | -> L=0 0 1 3: 0.007 sec done= 11913 (= 85.7%) skipped= 1982
|
|---|
| 1364 | -> L=0 1 0 3: 0.013 sec done= 22053 (= 78.7%) skipped= 5953
|
|---|
| 1365 | -> L=0 1 1 3: 0.014 sec done= 14490 (= 85.2%) skipped= 2510
|
|---|
| 1366 | -> L=0 1 2 2: 0.021 sec done= 18752 (= 85.8%) skipped= 3107
|
|---|
| 1367 | -> L=0 1 3 3: 0.005 sec done= 1434 (= 88.9%) skipped= 179
|
|---|
| 1368 | -> L=0 2 0 3: 0.014 sec done= 13604 (= 76.9%) skipped= 4077
|
|---|
| 1369 | -> L=0 2 1 3: 0.017 sec done= 8971 (= 83.4%) skipped= 1792
|
|---|
| 1370 | -> L=0 2 2 2: 0.027 sec done= 11687 (= 84.4%) skipped= 2164
|
|---|
| 1371 | -> L=0 3 0 3: 0.003 sec done= 1637 (= 72.1%) skipped= 633
|
|---|
| 1372 | -> L=0 3 1 1: 0.012 sec done= 7464 (= 80.9%) skipped= 1761
|
|---|
| 1373 | -> L=0 3 1 2: 0.020 sec done= 8857 (= 79.3%) skipped= 2309
|
|---|
| 1374 | -> L=0 3 1 3: 0.009 sec done= 2282 (= 79.7%) skipped= 580
|
|---|
| 1375 | -> L=0 3 2 2: 0.012 sec done= 2939 (= 79.9%) skipped= 739
|
|---|
| 1376 | -> L=1 1 1 2: 0.031 sec done= 18746 (= 87.4%) skipped= 2691
|
|---|
| 1377 | -> L=1 1 1 3: 0.011 sec done= 4821 (= 87.5%) skipped= 687
|
|---|
| 1378 | -> L=1 1 2 2: 0.018 sec done= 6274 (= 88.7%) skipped= 800
|
|---|
| 1379 | -> L=1 2 1 2: 0.035 sec done= 10850 (= 84.5%) skipped= 1986
|
|---|
| 1380 | -> L=1 2 1 3: 0.026 sec done= 5702 (= 85.9%) skipped= 936
|
|---|
| 1381 | -> L=1 2 2 2: 0.043 sec done= 7350 (= 86.3%) skipped= 1168
|
|---|
| 1382 | -> L=1 3 1 3: 0.006 sec done= 734 (= 86.6%) skipped= 114
|
|---|
| 1383 | -> L=1 3 2 2: 0.019 sec done= 2027 (= 88.5%) skipped= 263
|
|---|
| 1384 | -> L=2 2 2 2: 0.016 sec done= 1272 (= 93.5%) skipped= 88
|
|---|
| 1385 | ->Total LIBINT loop time = 0.385 sec
|
|---|
| 1386 | *** Initiating the SOSCF procedure ***
|
|---|
| 1387 | *** Shutting down DIIS ***
|
|---|
| 1388 | *** Re-Reading the Fockian ***
|
|---|
| 1389 | *** Removing any level shift ***
|
|---|
| 1390 |
|
|---|
| 1391 | ----------------------------
|
|---|
| 1392 | ! ITERATION 5 !
|
|---|
| 1393 | ----------------------------
|
|---|
| 1394 | Total Energy : -493.966596671607 Eh
|
|---|
| 1395 | Energy Change : -0.044758390000 Eh
|
|---|
| 1396 | MAX-DP : 0.002992182955
|
|---|
| 1397 | RMS-DP : 0.000052672202
|
|---|
| 1398 | Orbital gradient : 0.001329005723
|
|---|
| 1399 | Orbital Rotation : 0.001329005723
|
|---|
| 1400 | Actual Damping : 0.0000
|
|---|
| 1401 |
|
|---|
| 1402 | *** Restarting incremental Fock matrix formation ***
|
|---|
| 1403 | ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
|
|---|
| 1404 | -> L=0 0 0 0: 0.005 sec done= 51318 (= 89.8%) skipped= 5853
|
|---|
| 1405 | -> L=1 0 0 0: 0.018 sec done= 126662 (= 89.8%) skipped= 14329
|
|---|
| 1406 | -> L=1 0 1 0: 0.032 sec done= 76752 (= 89.3%) skipped= 9226
|
|---|
| 1407 | -> L=1 1 0 0: 0.013 sec done= 41517 (= 91.1%) skipped= 4035
|
|---|
| 1408 | -> L=1 1 1 0: 0.042 sec done= 50944 (= 91.1%) skipped= 4996
|
|---|
| 1409 | -> L=1 1 1 1: 0.009 sec done= 8088 (= 92.4%) skipped= 668
|
|---|
| 1410 | -> L=2 0 0 0: 0.018 sec done= 79724 (= 89.6%) skipped= 9264
|
|---|
| 1411 | -> RHF LowL loop time = 0.138 sec
|
|---|
| 1412 | -> L=2 0 1 0: 0.083 sec done= 97253 (= 89.0%) skipped= 12040
|
|---|
| 1413 | -> L=2 0 1 1: 0.032 sec done= 31357 (= 90.5%) skipped= 3310
|
|---|
| 1414 | -> L=2 0 2 0: 0.028 sec done= 29932 (= 87.9%) skipped= 4104
|
|---|
| 1415 | -> L=2 1 0 0: 0.026 sec done= 49430 (= 90.0%) skipped= 5500
|
|---|
| 1416 | -> L=2 1 1 0: 0.080 sec done= 60503 (= 89.7%) skipped= 6983
|
|---|
| 1417 | -> L=2 1 2 0: 0.073 sec done= 37893 (= 89.3%) skipped= 4550
|
|---|
| 1418 | -> L=2 2 0 0: 0.017 sec done= 17254 (= 92.6%) skipped= 1374
|
|---|
| 1419 | -> L=3 0 0 0: 0.009 sec done= 20352 (= 85.9%) skipped= 3340
|
|---|
| 1420 | -> L=3 2 0 0: 0.020 sec done= 8705 (= 93.2%) skipped= 639
|
|---|
| 1421 | -> L=3 2 1 0: 0.046 sec done= 10638 (= 92.7%) skipped= 841
|
|---|
| 1422 | -> L=3 2 1 1: 0.024 sec done= 3396 (= 93.9%) skipped= 220
|
|---|
| 1423 | -> L=3 2 2 0: 0.043 sec done= 6719 (= 93.4%) skipped= 477
|
|---|
| 1424 | -> L=3 2 2 1: 0.054 sec done= 4161 (= 95.4%) skipped= 200
|
|---|
| 1425 | -> L=3 2 2 2: 0.032 sec done= 1384 (= 96.5%) skipped= 50
|
|---|
| 1426 | -> L=3 2 3 0: 0.018 sec done= 1665 (= 89.2%) skipped= 202
|
|---|
| 1427 | -> L=3 2 3 1: 0.024 sec done= 1070 (= 95.5%) skipped= 50
|
|---|
| 1428 | -> L=3 2 3 2: 0.008 sec done= 305 (=100.0%) skipped= 0
|
|---|
| 1429 | -> L=3 3 0 0: 0.009 sec done= 1770 (= 94.0%) skipped= 113
|
|---|
| 1430 | -> L=3 3 1 1: 0.009 sec done= 693 (= 95.5%) skipped= 33
|
|---|
| 1431 | -> L=3 3 2 0: 0.015 sec done= 1392 (= 96.4%) skipped= 52
|
|---|
| 1432 | -> L=3 3 2 1: 0.018 sec done= 855 (= 97.8%) skipped= 19
|
|---|
| 1433 | -> L=3 3 2 2: 0.011 sec done= 282 (= 97.9%) skipped= 6
|
|---|
| 1434 | -> L=3 3 3 0: 0.006 sec done= 347 (= 92.0%) skipped= 30
|
|---|
| 1435 | -> L=3 3 3 1: 0.007 sec done= 219 (= 96.9%) skipped= 7
|
|---|
| 1436 | -> L=3 3 3 2: 0.005 sec done= 139 (= 96.5%) skipped= 5
|
|---|
| 1437 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 1438 | ->Total SHARK integral loop time = 0.698 sec
|
|---|
| 1439 | -> L=0 0 1 3: 0.007 sec done= 12578 (= 90.5%) skipped= 1317
|
|---|
| 1440 | -> L=0 1 0 3: 0.014 sec done= 24038 (= 85.8%) skipped= 3968
|
|---|
| 1441 | -> L=0 1 1 3: 0.015 sec done= 15353 (= 90.3%) skipped= 1647
|
|---|
| 1442 | -> L=0 1 2 2: 0.022 sec done= 19887 (= 91.0%) skipped= 1972
|
|---|
| 1443 | -> L=0 1 3 3: 0.004 sec done= 1510 (= 93.6%) skipped= 103
|
|---|
| 1444 | -> L=0 2 0 3: 0.015 sec done= 15009 (= 84.9%) skipped= 2672
|
|---|
| 1445 | -> L=0 2 1 3: 0.018 sec done= 9726 (= 90.4%) skipped= 1037
|
|---|
| 1446 | -> L=0 2 2 2: 0.029 sec done= 12505 (= 90.3%) skipped= 1346
|
|---|
| 1447 | -> L=0 3 0 3: 0.003 sec done= 1822 (= 80.3%) skipped= 448
|
|---|
| 1448 | -> L=0 3 1 1: 0.013 sec done= 8009 (= 86.8%) skipped= 1216
|
|---|
| 1449 | -> L=0 3 1 2: 0.022 sec done= 9636 (= 86.3%) skipped= 1530
|
|---|
| 1450 | -> L=0 3 1 3: 0.009 sec done= 2466 (= 86.2%) skipped= 396
|
|---|
| 1451 | -> L=0 3 2 2: 0.013 sec done= 3169 (= 86.2%) skipped= 509
|
|---|
| 1452 | -> L=1 1 1 2: 0.033 sec done= 20000 (= 93.3%) skipped= 1437
|
|---|
| 1453 | -> L=1 1 1 3: 0.012 sec done= 5121 (= 93.0%) skipped= 387
|
|---|
| 1454 | -> L=1 1 2 2: 0.019 sec done= 6635 (= 93.8%) skipped= 439
|
|---|
| 1455 | -> L=1 2 1 2: 0.038 sec done= 11596 (= 90.3%) skipped= 1240
|
|---|
| 1456 | -> L=1 2 1 3: 0.027 sec done= 6084 (= 91.7%) skipped= 554
|
|---|
| 1457 | -> L=1 2 2 2: 0.046 sec done= 7828 (= 91.9%) skipped= 690
|
|---|
| 1458 | -> L=1 3 1 3: 0.007 sec done= 805 (= 94.9%) skipped= 43
|
|---|
| 1459 | -> L=1 3 2 2: 0.020 sec done= 2176 (= 95.0%) skipped= 114
|
|---|
| 1460 | -> L=2 2 2 2: 0.017 sec done= 1328 (= 97.6%) skipped= 32
|
|---|
| 1461 | ->Total LIBINT loop time = 0.409 sec
|
|---|
| 1462 |
|
|---|
| 1463 | ----------------------------
|
|---|
| 1464 | ! ITERATION 6 !
|
|---|
| 1465 | ----------------------------
|
|---|
| 1466 | Total Energy : -493.972358589687 Eh
|
|---|
| 1467 | Energy Change : -0.005761918080 Eh
|
|---|
| 1468 | MAX-DP : 0.001607092852
|
|---|
| 1469 | RMS-DP : 0.000019254690
|
|---|
| 1470 | Orbital gradient : 0.000469361438
|
|---|
| 1471 | Orbital Rotation : 0.000870048464
|
|---|
| 1472 | Actual Damping : 0.0000
|
|---|
| 1473 |
|
|---|
| 1474 | ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
|
|---|
| 1475 | -> L=0 0 0 0: 0.004 sec done= 46091 (= 80.6%) skipped= 11080
|
|---|
| 1476 | -> L=1 0 0 0: 0.017 sec done= 112966 (= 80.1%) skipped= 28025
|
|---|
| 1477 | -> L=1 0 1 0: 0.029 sec done= 68530 (= 79.7%) skipped= 17448
|
|---|
| 1478 | -> L=1 1 0 0: 0.012 sec done= 37634 (= 82.6%) skipped= 7918
|
|---|
| 1479 | -> L=1 1 1 0: 0.038 sec done= 46045 (= 82.3%) skipped= 9895
|
|---|
| 1480 | -> L=1 1 1 1: 0.008 sec done= 7372 (= 84.2%) skipped= 1384
|
|---|
| 1481 | -> L=2 0 0 0: 0.015 sec done= 70095 (= 78.8%) skipped= 18893
|
|---|
| 1482 | -> RHF LowL loop time = 0.125 sec
|
|---|
| 1483 | -> L=2 0 1 0: 0.074 sec done= 85567 (= 78.3%) skipped= 23726
|
|---|
| 1484 | -> L=2 0 1 1: 0.029 sec done= 28000 (= 80.8%) skipped= 6667
|
|---|
| 1485 | -> L=2 0 2 0: 0.025 sec done= 25571 (= 75.1%) skipped= 8465
|
|---|
| 1486 | -> L=2 1 0 0: 0.024 sec done= 44906 (= 81.8%) skipped= 10024
|
|---|
| 1487 | -> L=2 1 1 0: 0.072 sec done= 54927 (= 81.4%) skipped= 12559
|
|---|
| 1488 | -> L=2 1 2 0: 0.061 sec done= 33170 (= 78.2%) skipped= 9273
|
|---|
| 1489 | -> L=2 2 0 0: 0.016 sec done= 15985 (= 85.8%) skipped= 2643
|
|---|
| 1490 | -> L=3 0 0 0: 0.008 sec done= 17647 (= 74.5%) skipped= 6045
|
|---|
| 1491 | -> L=3 2 0 0: 0.019 sec done= 8152 (= 87.2%) skipped= 1192
|
|---|
| 1492 | -> L=3 2 1 0: 0.043 sec done= 9950 (= 86.7%) skipped= 1529
|
|---|
| 1493 | -> L=3 2 1 1: 0.022 sec done= 3239 (= 89.6%) skipped= 377
|
|---|
| 1494 | -> L=3 2 2 0: 0.038 sec done= 5970 (= 83.0%) skipped= 1226
|
|---|
| 1495 | -> L=3 2 2 1: 0.050 sec done= 3870 (= 88.7%) skipped= 491
|
|---|
| 1496 | -> L=3 2 2 2: 0.030 sec done= 1293 (= 90.2%) skipped= 141
|
|---|
| 1497 | -> L=3 2 3 0: 0.016 sec done= 1477 (= 79.1%) skipped= 390
|
|---|
| 1498 | -> L=3 2 3 1: 0.022 sec done= 989 (= 88.3%) skipped= 131
|
|---|
| 1499 | -> L=3 2 3 2: 0.007 sec done= 304 (= 99.7%) skipped= 1
|
|---|
| 1500 | -> L=3 3 0 0: 0.009 sec done= 1699 (= 90.2%) skipped= 184
|
|---|
| 1501 | -> L=3 3 1 1: 0.008 sec done= 664 (= 91.5%) skipped= 62
|
|---|
| 1502 | -> L=3 3 2 0: 0.014 sec done= 1267 (= 87.7%) skipped= 177
|
|---|
| 1503 | -> L=3 3 2 1: 0.017 sec done= 808 (= 92.4%) skipped= 66
|
|---|
| 1504 | -> L=3 3 2 2: 0.011 sec done= 271 (= 94.1%) skipped= 17
|
|---|
| 1505 | -> L=3 3 3 0: 0.005 sec done= 317 (= 84.1%) skipped= 60
|
|---|
| 1506 | -> L=3 3 3 1: 0.007 sec done= 210 (= 92.9%) skipped= 16
|
|---|
| 1507 | -> L=3 3 3 2: 0.005 sec done= 137 (= 95.1%) skipped= 7
|
|---|
| 1508 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 1509 | ->Total SHARK integral loop time = 0.634 sec
|
|---|
| 1510 | -> L=0 0 1 3: 0.006 sec done= 11421 (= 82.2%) skipped= 2474
|
|---|
| 1511 | -> L=0 1 0 3: 0.012 sec done= 20953 (= 74.8%) skipped= 7053
|
|---|
| 1512 | -> L=0 1 1 3: 0.014 sec done= 13986 (= 82.3%) skipped= 3014
|
|---|
| 1513 | -> L=0 1 2 2: 0.021 sec done= 18176 (= 83.2%) skipped= 3683
|
|---|
| 1514 | -> L=0 1 3 3: 0.004 sec done= 1397 (= 86.6%) skipped= 216
|
|---|
| 1515 | -> L=0 2 0 3: 0.013 sec done= 12614 (= 71.3%) skipped= 5067
|
|---|
| 1516 | -> L=0 2 1 3: 0.016 sec done= 8450 (= 78.5%) skipped= 2313
|
|---|
| 1517 | -> L=0 2 2 2: 0.026 sec done= 11111 (= 80.2%) skipped= 2740
|
|---|
| 1518 | -> L=0 3 0 3: 0.003 sec done= 1471 (= 64.8%) skipped= 799
|
|---|
| 1519 | -> L=0 3 1 1: 0.011 sec done= 7159 (= 77.6%) skipped= 2066
|
|---|
| 1520 | -> L=0 3 1 2: 0.019 sec done= 8346 (= 74.7%) skipped= 2820
|
|---|
| 1521 | -> L=0 3 1 3: 0.008 sec done= 2135 (= 74.6%) skipped= 727
|
|---|
| 1522 | -> L=0 3 2 2: 0.011 sec done= 2769 (= 75.3%) skipped= 909
|
|---|
| 1523 | -> L=1 1 1 2: 0.033 sec done= 18146 (= 84.6%) skipped= 3291
|
|---|
| 1524 | -> L=1 1 1 3: 0.011 sec done= 4684 (= 85.0%) skipped= 824
|
|---|
| 1525 | -> L=1 1 2 2: 0.018 sec done= 6106 (= 86.3%) skipped= 968
|
|---|
| 1526 | -> L=1 2 1 2: 0.034 sec done= 10421 (= 81.2%) skipped= 2415
|
|---|
| 1527 | -> L=1 2 1 3: 0.025 sec done= 5437 (= 81.9%) skipped= 1201
|
|---|
| 1528 | -> L=1 2 2 2: 0.041 sec done= 7097 (= 83.3%) skipped= 1421
|
|---|
| 1529 | -> L=1 3 1 3: 0.006 sec done= 674 (= 79.5%) skipped= 174
|
|---|
| 1530 | -> L=1 3 2 2: 0.018 sec done= 1930 (= 84.3%) skipped= 360
|
|---|
| 1531 | -> L=2 2 2 2: 0.016 sec done= 1212 (= 89.1%) skipped= 148
|
|---|
| 1532 | ->Total LIBINT loop time = 0.371 sec
|
|---|
| 1533 |
|
|---|
| 1534 | ----------------------------
|
|---|
| 1535 | ! ITERATION 7 !
|
|---|
| 1536 | ----------------------------
|
|---|
| 1537 | Total Energy : -493.972377310315 Eh
|
|---|
| 1538 | Energy Change : -0.000018720628 Eh
|
|---|
| 1539 | MAX-DP : 0.001398601888
|
|---|
| 1540 | RMS-DP : 0.000014293022
|
|---|
| 1541 | Orbital gradient : 0.000203403321
|
|---|
| 1542 | Orbital Rotation : 0.000577212291
|
|---|
| 1543 | Actual Damping : 0.0000
|
|---|
| 1544 |
|
|---|
| 1545 | ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
|
|---|
| 1546 | -> L=0 0 0 0: 0.005 sec done= 45672 (= 79.9%) skipped= 11499
|
|---|
| 1547 | -> L=1 0 0 0: 0.017 sec done= 111899 (= 79.4%) skipped= 29092
|
|---|
| 1548 | -> L=1 0 1 0: 0.027 sec done= 67847 (= 78.9%) skipped= 18131
|
|---|
| 1549 | -> L=1 1 0 0: 0.012 sec done= 37322 (= 81.9%) skipped= 8230
|
|---|
| 1550 | -> L=1 1 1 0: 0.038 sec done= 45664 (= 81.6%) skipped= 10276
|
|---|
| 1551 | -> L=1 1 1 1: 0.009 sec done= 7328 (= 83.7%) skipped= 1428
|
|---|
| 1552 | -> L=2 0 0 0: 0.016 sec done= 69344 (= 77.9%) skipped= 19644
|
|---|
| 1553 | -> RHF LowL loop time = 0.124 sec
|
|---|
| 1554 | -> L=2 0 1 0: 0.072 sec done= 84459 (= 77.3%) skipped= 24834
|
|---|
| 1555 | -> L=2 0 1 1: 0.029 sec done= 27734 (= 80.0%) skipped= 6933
|
|---|
| 1556 | -> L=2 0 2 0: 0.025 sec done= 25233 (= 74.1%) skipped= 8803
|
|---|
| 1557 | -> L=2 1 0 0: 0.024 sec done= 44456 (= 80.9%) skipped= 10474
|
|---|
| 1558 | -> L=2 1 1 0: 0.071 sec done= 54465 (= 80.7%) skipped= 13021
|
|---|
| 1559 | -> L=2 1 2 0: 0.062 sec done= 32887 (= 77.5%) skipped= 9556
|
|---|
| 1560 | -> L=2 2 0 0: 0.016 sec done= 15873 (= 85.2%) skipped= 2755
|
|---|
| 1561 | -> L=3 0 0 0: 0.008 sec done= 17420 (= 73.5%) skipped= 6272
|
|---|
| 1562 | -> L=3 2 0 0: 0.021 sec done= 8090 (= 86.6%) skipped= 1254
|
|---|
| 1563 | -> L=3 2 1 0: 0.043 sec done= 9902 (= 86.3%) skipped= 1577
|
|---|
| 1564 | -> L=3 2 1 1: 0.022 sec done= 3221 (= 89.1%) skipped= 395
|
|---|
| 1565 | -> L=3 2 2 0: 0.038 sec done= 5929 (= 82.4%) skipped= 1267
|
|---|
| 1566 | -> L=3 2 2 1: 0.051 sec done= 3857 (= 88.4%) skipped= 504
|
|---|
| 1567 | -> L=3 2 2 2: 0.029 sec done= 1286 (= 89.7%) skipped= 148
|
|---|
| 1568 | -> L=3 2 3 0: 0.016 sec done= 1461 (= 78.3%) skipped= 406
|
|---|
| 1569 | -> L=3 2 3 1: 0.022 sec done= 980 (= 87.5%) skipped= 140
|
|---|
| 1570 | -> L=3 2 3 2: 0.008 sec done= 304 (= 99.7%) skipped= 1
|
|---|
| 1571 | -> L=3 3 0 0: 0.009 sec done= 1693 (= 89.9%) skipped= 190
|
|---|
| 1572 | -> L=3 3 1 1: 0.008 sec done= 662 (= 91.2%) skipped= 64
|
|---|
| 1573 | -> L=3 3 2 0: 0.013 sec done= 1252 (= 86.7%) skipped= 192
|
|---|
| 1574 | -> L=3 3 2 1: 0.017 sec done= 804 (= 92.0%) skipped= 70
|
|---|
| 1575 | -> L=3 3 2 2: 0.010 sec done= 271 (= 94.1%) skipped= 17
|
|---|
| 1576 | -> L=3 3 3 0: 0.005 sec done= 311 (= 82.5%) skipped= 66
|
|---|
| 1577 | -> L=3 3 3 1: 0.007 sec done= 205 (= 90.7%) skipped= 21
|
|---|
| 1578 | -> L=3 3 3 2: 0.005 sec done= 136 (= 94.4%) skipped= 8
|
|---|
| 1579 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 1580 | ->Total SHARK integral loop time = 0.633 sec
|
|---|
| 1581 | -> L=0 0 1 3: 0.007 sec done= 11305 (= 81.4%) skipped= 2590
|
|---|
| 1582 | -> L=0 1 0 3: 0.012 sec done= 20673 (= 73.8%) skipped= 7333
|
|---|
| 1583 | -> L=0 1 1 3: 0.014 sec done= 13816 (= 81.3%) skipped= 3184
|
|---|
| 1584 | -> L=0 1 2 2: 0.020 sec done= 18024 (= 82.5%) skipped= 3835
|
|---|
| 1585 | -> L=0 1 3 3: 0.004 sec done= 1382 (= 85.7%) skipped= 231
|
|---|
| 1586 | -> L=0 2 0 3: 0.013 sec done= 12438 (= 70.3%) skipped= 5243
|
|---|
| 1587 | -> L=0 2 1 3: 0.016 sec done= 8356 (= 77.6%) skipped= 2407
|
|---|
| 1588 | -> L=0 2 2 2: 0.026 sec done= 10987 (= 79.3%) skipped= 2864
|
|---|
| 1589 | -> L=0 3 0 3: 0.003 sec done= 1457 (= 64.2%) skipped= 813
|
|---|
| 1590 | -> L=0 3 1 1: 0.011 sec done= 7076 (= 76.7%) skipped= 2149
|
|---|
| 1591 | -> L=0 3 1 2: 0.019 sec done= 8266 (= 74.0%) skipped= 2900
|
|---|
| 1592 | -> L=0 3 1 3: 0.008 sec done= 2097 (= 73.3%) skipped= 765
|
|---|
| 1593 | -> L=0 3 2 2: 0.011 sec done= 2725 (= 74.1%) skipped= 953
|
|---|
| 1594 | -> L=1 1 1 2: 0.030 sec done= 17983 (= 83.9%) skipped= 3454
|
|---|
| 1595 | -> L=1 1 1 3: 0.011 sec done= 4647 (= 84.4%) skipped= 861
|
|---|
| 1596 | -> L=1 1 2 2: 0.018 sec done= 6052 (= 85.6%) skipped= 1022
|
|---|
| 1597 | -> L=1 2 1 2: 0.034 sec done= 10342 (= 80.6%) skipped= 2494
|
|---|
| 1598 | -> L=1 2 1 3: 0.025 sec done= 5389 (= 81.2%) skipped= 1249
|
|---|
| 1599 | -> L=1 2 2 2: 0.042 sec done= 7043 (= 82.7%) skipped= 1475
|
|---|
| 1600 | -> L=1 3 1 3: 0.006 sec done= 666 (= 78.5%) skipped= 182
|
|---|
| 1601 | -> L=1 3 2 2: 0.018 sec done= 1916 (= 83.7%) skipped= 374
|
|---|
| 1602 | -> L=2 2 2 2: 0.016 sec done= 1197 (= 88.0%) skipped= 163
|
|---|
| 1603 | ->Total LIBINT loop time = 0.366 sec
|
|---|
| 1604 |
|
|---|
| 1605 | ----------------------------
|
|---|
| 1606 | ! ITERATION 8 !
|
|---|
| 1607 | ----------------------------
|
|---|
| 1608 | Total Energy : -493.972381410019 Eh
|
|---|
| 1609 | Energy Change : -0.000004099704 Eh
|
|---|
| 1610 | MAX-DP : 0.000206374327
|
|---|
| 1611 | RMS-DP : 0.000002210365
|
|---|
| 1612 | Orbital gradient : 0.000080850865
|
|---|
| 1613 | Orbital Rotation : 0.000059119228
|
|---|
| 1614 | Actual Damping : 0.0000
|
|---|
| 1615 |
|
|---|
| 1616 | ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
|
|---|
| 1617 | -> L=0 0 0 0: 0.004 sec done= 43024 (= 75.3%) skipped= 14147
|
|---|
| 1618 | -> L=1 0 0 0: 0.016 sec done= 106003 (= 75.2%) skipped= 34988
|
|---|
| 1619 | -> L=1 0 1 0: 0.026 sec done= 63969 (= 74.4%) skipped= 22009
|
|---|
| 1620 | -> L=1 1 0 0: 0.011 sec done= 35829 (= 78.7%) skipped= 9723
|
|---|
| 1621 | -> L=1 1 1 0: 0.037 sec done= 43787 (= 78.3%) skipped= 12153
|
|---|
| 1622 | -> L=1 1 1 1: 0.008 sec done= 7062 (= 80.7%) skipped= 1694
|
|---|
| 1623 | -> L=2 0 0 0: 0.014 sec done= 64701 (= 72.7%) skipped= 24287
|
|---|
| 1624 | -> RHF LowL loop time = 0.117 sec
|
|---|
| 1625 | -> L=2 0 1 0: 0.068 sec done= 78622 (= 71.9%) skipped= 30671
|
|---|
| 1626 | -> L=2 0 1 1: 0.027 sec done= 26110 (= 75.3%) skipped= 8557
|
|---|
| 1627 | -> L=2 0 2 0: 0.022 sec done= 23035 (= 67.7%) skipped= 11001
|
|---|
| 1628 | -> L=2 1 0 0: 0.022 sec done= 42090 (= 76.6%) skipped= 12840
|
|---|
| 1629 | -> L=2 1 1 0: 0.067 sec done= 51427 (= 76.2%) skipped= 16059
|
|---|
| 1630 | -> L=2 1 2 0: 0.058 sec done= 30576 (= 72.0%) skipped= 11867
|
|---|
| 1631 | -> L=2 2 0 0: 0.015 sec done= 15014 (= 80.6%) skipped= 3614
|
|---|
| 1632 | -> L=3 0 0 0: 0.007 sec done= 16244 (= 68.6%) skipped= 7448
|
|---|
| 1633 | -> L=3 2 0 0: 0.017 sec done= 7725 (= 82.7%) skipped= 1619
|
|---|
| 1634 | -> L=3 2 1 0: 0.041 sec done= 9438 (= 82.2%) skipped= 2041
|
|---|
| 1635 | -> L=3 2 1 1: 0.022 sec done= 3117 (= 86.2%) skipped= 499
|
|---|
| 1636 | -> L=3 2 2 0: 0.036 sec done= 5607 (= 77.9%) skipped= 1589
|
|---|
| 1637 | -> L=3 2 2 1: 0.048 sec done= 3690 (= 84.6%) skipped= 671
|
|---|
| 1638 | -> L=3 2 2 2: 0.029 sec done= 1230 (= 85.8%) skipped= 204
|
|---|
| 1639 | -> L=3 2 3 0: 0.015 sec done= 1366 (= 73.2%) skipped= 501
|
|---|
| 1640 | -> L=3 2 3 1: 0.021 sec done= 941 (= 84.0%) skipped= 179
|
|---|
| 1641 | -> L=3 2 3 2: 0.007 sec done= 287 (= 94.1%) skipped= 18
|
|---|
| 1642 | -> L=3 3 0 0: 0.009 sec done= 1655 (= 87.9%) skipped= 228
|
|---|
| 1643 | -> L=3 3 1 1: 0.008 sec done= 649 (= 89.4%) skipped= 77
|
|---|
| 1644 | -> L=3 3 2 0: 0.013 sec done= 1212 (= 83.9%) skipped= 232
|
|---|
| 1645 | -> L=3 3 2 1: 0.017 sec done= 783 (= 89.6%) skipped= 91
|
|---|
| 1646 | -> L=3 3 2 2: 0.011 sec done= 269 (= 93.4%) skipped= 19
|
|---|
| 1647 | -> L=3 3 3 0: 0.005 sec done= 297 (= 78.8%) skipped= 80
|
|---|
| 1648 | -> L=3 3 3 1: 0.007 sec done= 199 (= 88.1%) skipped= 27
|
|---|
| 1649 | -> L=3 3 3 2: 0.005 sec done= 133 (= 92.4%) skipped= 11
|
|---|
| 1650 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 1651 | ->Total SHARK integral loop time = 0.598 sec
|
|---|
| 1652 | -> L=0 0 1 3: 0.006 sec done= 10646 (= 76.6%) skipped= 3249
|
|---|
| 1653 | -> L=0 1 0 3: 0.011 sec done= 19172 (= 68.5%) skipped= 8834
|
|---|
| 1654 | -> L=0 1 1 3: 0.013 sec done= 12996 (= 76.4%) skipped= 4004
|
|---|
| 1655 | -> L=0 1 2 2: 0.020 sec done= 16987 (= 77.7%) skipped= 4872
|
|---|
| 1656 | -> L=0 1 3 3: 0.004 sec done= 1330 (= 82.5%) skipped= 283
|
|---|
| 1657 | -> L=0 2 0 3: 0.012 sec done= 11299 (= 63.9%) skipped= 6382
|
|---|
| 1658 | -> L=0 2 1 3: 0.015 sec done= 7715 (= 71.7%) skipped= 3048
|
|---|
| 1659 | -> L=0 2 2 2: 0.024 sec done= 10137 (= 73.2%) skipped= 3714
|
|---|
| 1660 | -> L=0 3 0 3: 0.002 sec done= 1311 (= 57.8%) skipped= 959
|
|---|
| 1661 | -> L=0 3 1 1: 0.011 sec done= 6612 (= 71.7%) skipped= 2613
|
|---|
| 1662 | -> L=0 3 1 2: 0.018 sec done= 7593 (= 68.0%) skipped= 3573
|
|---|
| 1663 | -> L=0 3 1 3: 0.008 sec done= 1917 (= 67.0%) skipped= 945
|
|---|
| 1664 | -> L=0 3 2 2: 0.010 sec done= 2479 (= 67.4%) skipped= 1199
|
|---|
| 1665 | -> L=1 1 1 2: 0.029 sec done= 17212 (= 80.3%) skipped= 4225
|
|---|
| 1666 | -> L=1 1 1 3: 0.011 sec done= 4415 (= 80.2%) skipped= 1093
|
|---|
| 1667 | -> L=1 1 2 2: 0.017 sec done= 5793 (= 81.9%) skipped= 1281
|
|---|
| 1668 | -> L=1 2 1 2: 0.032 sec done= 9840 (= 76.7%) skipped= 2996
|
|---|
| 1669 | -> L=1 2 1 3: 0.023 sec done= 5059 (= 76.2%) skipped= 1579
|
|---|
| 1670 | -> L=1 2 2 2: 0.040 sec done= 6669 (= 78.3%) skipped= 1849
|
|---|
| 1671 | -> L=1 3 1 3: 0.005 sec done= 637 (= 75.1%) skipped= 211
|
|---|
| 1672 | -> L=1 3 2 2: 0.017 sec done= 1808 (= 79.0%) skipped= 482
|
|---|
| 1673 | -> L=2 2 2 2: 0.014 sec done= 1117 (= 82.1%) skipped= 243
|
|---|
| 1674 | ->Total LIBINT loop time = 0.345 sec
|
|---|
| 1675 |
|
|---|
| 1676 | ----------------------------
|
|---|
| 1677 | ! ITERATION 9 !
|
|---|
| 1678 | ----------------------------
|
|---|
| 1679 | Total Energy : -493.972381589552 Eh
|
|---|
| 1680 | Energy Change : -0.000000179533 Eh
|
|---|
| 1681 | MAX-DP : 0.000025423667
|
|---|
| 1682 | RMS-DP : 0.000000570312
|
|---|
| 1683 | Orbital gradient : 0.000016168023
|
|---|
| 1684 | Orbital Rotation : 0.000018588591
|
|---|
| 1685 | Actual Damping : 0.0000
|
|---|
| 1686 |
|
|---|
| 1687 | ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
|
|---|
| 1688 | -> L=0 0 0 0: 0.004 sec done= 41190 (= 72.0%) skipped= 15981
|
|---|
| 1689 | -> L=1 0 0 0: 0.015 sec done= 101507 (= 72.0%) skipped= 39484
|
|---|
| 1690 | -> L=1 0 1 0: 0.025 sec done= 60947 (= 70.9%) skipped= 25031
|
|---|
| 1691 | -> L=1 1 0 0: 0.011 sec done= 34572 (= 75.9%) skipped= 10980
|
|---|
| 1692 | -> L=1 1 1 0: 0.034 sec done= 42177 (= 75.4%) skipped= 13763
|
|---|
| 1693 | -> L=1 1 1 1: 0.008 sec done= 6830 (= 78.0%) skipped= 1926
|
|---|
| 1694 | -> L=2 0 0 0: 0.014 sec done= 61369 (= 69.0%) skipped= 27619
|
|---|
| 1695 | -> RHF LowL loop time = 0.112 sec
|
|---|
| 1696 | -> L=2 0 1 0: 0.063 sec done= 74504 (= 68.2%) skipped= 34789
|
|---|
| 1697 | -> L=2 0 1 1: 0.026 sec done= 24954 (= 72.0%) skipped= 9713
|
|---|
| 1698 | -> L=2 0 2 0: 0.021 sec done= 21593 (= 63.4%) skipped= 12443
|
|---|
| 1699 | -> L=2 1 0 0: 0.022 sec done= 40354 (= 73.5%) skipped= 14576
|
|---|
| 1700 | -> L=2 1 1 0: 0.064 sec done= 49263 (= 73.0%) skipped= 18223
|
|---|
| 1701 | -> L=2 1 2 0: 0.054 sec done= 29076 (= 68.5%) skipped= 13367
|
|---|
| 1702 | -> L=2 2 0 0: 0.014 sec done= 14350 (= 77.0%) skipped= 4278
|
|---|
| 1703 | -> L=3 0 0 0: 0.007 sec done= 15360 (= 64.8%) skipped= 8332
|
|---|
| 1704 | -> L=3 2 0 0: 0.017 sec done= 7398 (= 79.2%) skipped= 1946
|
|---|
| 1705 | -> L=3 2 1 0: 0.040 sec done= 9047 (= 78.8%) skipped= 2432
|
|---|
| 1706 | -> L=3 2 1 1: 0.021 sec done= 3046 (= 84.2%) skipped= 570
|
|---|
| 1707 | -> L=3 2 2 0: 0.034 sec done= 5350 (= 74.3%) skipped= 1846
|
|---|
| 1708 | -> L=3 2 2 1: 0.047 sec done= 3558 (= 81.6%) skipped= 803
|
|---|
| 1709 | -> L=3 2 2 2: 0.027 sec done= 1163 (= 81.1%) skipped= 271
|
|---|
| 1710 | -> L=3 2 3 0: 0.014 sec done= 1302 (= 69.7%) skipped= 565
|
|---|
| 1711 | -> L=3 2 3 1: 0.019 sec done= 892 (= 79.6%) skipped= 228
|
|---|
| 1712 | -> L=3 2 3 2: 0.007 sec done= 274 (= 89.8%) skipped= 31
|
|---|
| 1713 | -> L=3 3 0 0: 0.008 sec done= 1603 (= 85.1%) skipped= 280
|
|---|
| 1714 | -> L=3 3 1 1: 0.008 sec done= 639 (= 88.0%) skipped= 87
|
|---|
| 1715 | -> L=3 3 2 0: 0.012 sec done= 1172 (= 81.2%) skipped= 272
|
|---|
| 1716 | -> L=3 3 2 1: 0.016 sec done= 768 (= 87.9%) skipped= 106
|
|---|
| 1717 | -> L=3 3 2 2: 0.010 sec done= 252 (= 87.5%) skipped= 36
|
|---|
| 1718 | -> L=3 3 3 0: 0.005 sec done= 286 (= 75.9%) skipped= 91
|
|---|
| 1719 | -> L=3 3 3 1: 0.007 sec done= 194 (= 85.8%) skipped= 32
|
|---|
| 1720 | -> L=3 3 3 2: 0.005 sec done= 126 (= 87.5%) skipped= 18
|
|---|
| 1721 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 1722 | ->Total SHARK integral loop time = 0.570 sec
|
|---|
| 1723 | -> L=0 0 1 3: 0.006 sec done= 10179 (= 73.3%) skipped= 3716
|
|---|
| 1724 | -> L=0 1 0 3: 0.011 sec done= 18013 (= 64.3%) skipped= 9993
|
|---|
| 1725 | -> L=0 1 1 3: 0.012 sec done= 12309 (= 72.4%) skipped= 4691
|
|---|
| 1726 | -> L=0 1 2 2: 0.019 sec done= 16097 (= 73.6%) skipped= 5762
|
|---|
| 1727 | -> L=0 1 3 3: 0.004 sec done= 1260 (= 78.1%) skipped= 353
|
|---|
| 1728 | -> L=0 2 0 3: 0.011 sec done= 10523 (= 59.5%) skipped= 7158
|
|---|
| 1729 | -> L=0 2 1 3: 0.014 sec done= 7258 (= 67.4%) skipped= 3505
|
|---|
| 1730 | -> L=0 2 2 2: 0.023 sec done= 9622 (= 69.5%) skipped= 4229
|
|---|
| 1731 | -> L=0 3 0 3: 0.002 sec done= 1186 (= 52.2%) skipped= 1084
|
|---|
| 1732 | -> L=0 3 1 1: 0.010 sec done= 6316 (= 68.5%) skipped= 2909
|
|---|
| 1733 | -> L=0 3 1 2: 0.016 sec done= 7112 (= 63.7%) skipped= 4054
|
|---|
| 1734 | -> L=0 3 1 3: 0.007 sec done= 1787 (= 62.4%) skipped= 1075
|
|---|
| 1735 | -> L=0 3 2 2: 0.010 sec done= 2308 (= 62.8%) skipped= 1370
|
|---|
| 1736 | -> L=1 1 1 2: 0.028 sec done= 16583 (= 77.4%) skipped= 4854
|
|---|
| 1737 | -> L=1 1 1 3: 0.010 sec done= 4225 (= 76.7%) skipped= 1283
|
|---|
| 1738 | -> L=1 1 2 2: 0.017 sec done= 5584 (= 78.9%) skipped= 1490
|
|---|
| 1739 | -> L=1 2 1 2: 0.031 sec done= 9533 (= 74.3%) skipped= 3303
|
|---|
| 1740 | -> L=1 2 1 3: 0.022 sec done= 4861 (= 73.2%) skipped= 1777
|
|---|
| 1741 | -> L=1 2 2 2: 0.038 sec done= 6417 (= 75.3%) skipped= 2101
|
|---|
| 1742 | -> L=1 3 1 3: 0.005 sec done= 619 (= 73.0%) skipped= 229
|
|---|
| 1743 | -> L=1 3 2 2: 0.016 sec done= 1740 (= 76.0%) skipped= 550
|
|---|
| 1744 | -> L=2 2 2 2: 0.014 sec done= 1087 (= 79.9%) skipped= 273
|
|---|
| 1745 | ->Total LIBINT loop time = 0.333 sec
|
|---|
| 1746 |
|
|---|
| 1747 | ----------------------------
|
|---|
| 1748 | ! ITERATION 10 !
|
|---|
| 1749 | ----------------------------
|
|---|
| 1750 | Total Energy : -493.972381608201 Eh
|
|---|
| 1751 | Energy Change : -0.000000018649 Eh
|
|---|
| 1752 | MAX-DP : 0.000012636520
|
|---|
| 1753 | RMS-DP : 0.000000217167
|
|---|
| 1754 | Orbital gradient : 0.000003666381
|
|---|
| 1755 | Orbital Rotation : 0.000006252341
|
|---|
| 1756 | Actual Damping : 0.0000
|
|---|
| 1757 |
|
|---|
| 1758 | ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
|
|---|
| 1759 | -> L=0 0 0 0: 0.004 sec done= 39389 (= 68.9%) skipped= 17782
|
|---|
| 1760 | -> L=1 0 0 0: 0.015 sec done= 96801 (= 68.7%) skipped= 44190
|
|---|
| 1761 | -> L=1 0 1 0: 0.024 sec done= 58061 (= 67.5%) skipped= 27917
|
|---|
| 1762 | -> L=1 1 0 0: 0.011 sec done= 33253 (= 73.0%) skipped= 12299
|
|---|
| 1763 | -> L=1 1 1 0: 0.033 sec done= 40589 (= 72.6%) skipped= 15351
|
|---|
| 1764 | -> L=1 1 1 1: 0.008 sec done= 6657 (= 76.0%) skipped= 2099
|
|---|
| 1765 | -> L=2 0 0 0: 0.013 sec done= 58230 (= 65.4%) skipped= 30758
|
|---|
| 1766 | -> RHF LowL loop time = 0.108 sec
|
|---|
| 1767 | -> L=2 0 1 0: 0.060 sec done= 70564 (= 64.6%) skipped= 38729
|
|---|
| 1768 | -> L=2 0 1 1: 0.025 sec done= 23866 (= 68.8%) skipped= 10801
|
|---|
| 1769 | -> L=2 0 2 0: 0.020 sec done= 20693 (= 60.8%) skipped= 13343
|
|---|
| 1770 | -> L=2 1 0 0: 0.021 sec done= 38647 (= 70.4%) skipped= 16283
|
|---|
| 1771 | -> L=2 1 1 0: 0.062 sec done= 47077 (= 69.8%) skipped= 20409
|
|---|
| 1772 | -> L=2 1 2 0: 0.053 sec done= 27776 (= 65.4%) skipped= 14667
|
|---|
| 1773 | -> L=2 2 0 0: 0.013 sec done= 13751 (= 73.8%) skipped= 4877
|
|---|
| 1774 | -> L=3 0 0 0: 0.007 sec done= 14554 (= 61.4%) skipped= 9138
|
|---|
| 1775 | -> L=3 2 0 0: 0.018 sec done= 7107 (= 76.1%) skipped= 2237
|
|---|
| 1776 | -> L=3 2 1 0: 0.038 sec done= 8697 (= 75.8%) skipped= 2782
|
|---|
| 1777 | -> L=3 2 1 1: 0.021 sec done= 2968 (= 82.1%) skipped= 648
|
|---|
| 1778 | -> L=3 2 2 0: 0.033 sec done= 5111 (= 71.0%) skipped= 2085
|
|---|
| 1779 | -> L=3 2 2 1: 0.045 sec done= 3426 (= 78.6%) skipped= 935
|
|---|
| 1780 | -> L=3 2 2 2: 0.026 sec done= 1115 (= 77.8%) skipped= 319
|
|---|
| 1781 | -> L=3 2 3 0: 0.013 sec done= 1233 (= 66.0%) skipped= 634
|
|---|
| 1782 | -> L=3 2 3 1: 0.019 sec done= 869 (= 77.6%) skipped= 251
|
|---|
| 1783 | -> L=3 2 3 2: 0.007 sec done= 261 (= 85.6%) skipped= 44
|
|---|
| 1784 | -> L=3 3 0 0: 0.008 sec done= 1570 (= 83.4%) skipped= 313
|
|---|
| 1785 | -> L=3 3 1 1: 0.008 sec done= 630 (= 86.8%) skipped= 96
|
|---|
| 1786 | -> L=3 3 2 0: 0.012 sec done= 1134 (= 78.5%) skipped= 310
|
|---|
| 1787 | -> L=3 3 2 1: 0.016 sec done= 745 (= 85.2%) skipped= 129
|
|---|
| 1788 | -> L=3 3 2 2: 0.010 sec done= 247 (= 85.8%) skipped= 41
|
|---|
| 1789 | -> L=3 3 3 0: 0.005 sec done= 280 (= 74.3%) skipped= 97
|
|---|
| 1790 | -> L=3 3 3 1: 0.007 sec done= 190 (= 84.1%) skipped= 36
|
|---|
| 1791 | -> L=3 3 3 2: 0.005 sec done= 125 (= 86.8%) skipped= 19
|
|---|
| 1792 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 1793 | ->Total SHARK integral loop time = 0.552 sec
|
|---|
| 1794 | -> L=0 0 1 3: 0.006 sec done= 9709 (= 69.9%) skipped= 4186
|
|---|
| 1795 | -> L=0 1 0 3: 0.010 sec done= 16974 (= 60.6%) skipped= 11032
|
|---|
| 1796 | -> L=0 1 1 3: 0.012 sec done= 11699 (= 68.8%) skipped= 5301
|
|---|
| 1797 | -> L=0 1 2 2: 0.018 sec done= 15295 (= 70.0%) skipped= 6564
|
|---|
| 1798 | -> L=0 1 3 3: 0.004 sec done= 1203 (= 74.6%) skipped= 410
|
|---|
| 1799 | -> L=0 2 0 3: 0.011 sec done= 9997 (= 56.5%) skipped= 7684
|
|---|
| 1800 | -> L=0 2 1 3: 0.013 sec done= 6920 (= 64.3%) skipped= 3843
|
|---|
| 1801 | -> L=0 2 2 2: 0.022 sec done= 9201 (= 66.4%) skipped= 4650
|
|---|
| 1802 | -> L=0 3 0 3: 0.002 sec done= 1113 (= 49.0%) skipped= 1157
|
|---|
| 1803 | -> L=0 3 1 1: 0.010 sec done= 6019 (= 65.2%) skipped= 3206
|
|---|
| 1804 | -> L=0 3 1 2: 0.016 sec done= 6755 (= 60.5%) skipped= 4411
|
|---|
| 1805 | -> L=0 3 1 3: 0.007 sec done= 1687 (= 58.9%) skipped= 1175
|
|---|
| 1806 | -> L=0 3 2 2: 0.009 sec done= 2181 (= 59.3%) skipped= 1497
|
|---|
| 1807 | -> L=1 1 1 2: 0.027 sec done= 16072 (= 75.0%) skipped= 5365
|
|---|
| 1808 | -> L=1 1 1 3: 0.010 sec done= 4076 (= 74.0%) skipped= 1432
|
|---|
| 1809 | -> L=1 1 2 2: 0.016 sec done= 5398 (= 76.3%) skipped= 1676
|
|---|
| 1810 | -> L=1 2 1 2: 0.030 sec done= 9193 (= 71.6%) skipped= 3643
|
|---|
| 1811 | -> L=1 2 1 3: 0.021 sec done= 4708 (= 70.9%) skipped= 1930
|
|---|
| 1812 | -> L=1 2 2 2: 0.036 sec done= 6155 (= 72.3%) skipped= 2363
|
|---|
| 1813 | -> L=1 3 1 3: 0.005 sec done= 613 (= 72.3%) skipped= 235
|
|---|
| 1814 | -> L=1 3 2 2: 0.016 sec done= 1705 (= 74.5%) skipped= 585
|
|---|
| 1815 | -> L=2 2 2 2: 0.014 sec done= 1056 (= 77.6%) skipped= 304
|
|---|
| 1816 | ->Total LIBINT loop time = 0.316 sec
|
|---|
| 1817 |
|
|---|
| 1818 | ----------------------------
|
|---|
| 1819 | ! ITERATION 11 !
|
|---|
| 1820 | ----------------------------
|
|---|
| 1821 | Total Energy : -493.972381609789 Eh
|
|---|
| 1822 | Energy Change : -0.000000001588 Eh
|
|---|
| 1823 | MAX-DP : 0.000005358314
|
|---|
| 1824 | RMS-DP : 0.000000063141
|
|---|
| 1825 | Orbital gradient : 0.000001147542
|
|---|
| 1826 | Orbital Rotation : 0.000002931266
|
|---|
| 1827 | Actual Damping : 0.0000
|
|---|
| 1828 |
|
|---|
| 1829 | ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
|
|---|
| 1830 | -> L=0 0 0 0: 0.003 sec done= 36336 (= 63.6%) skipped= 20835
|
|---|
| 1831 | -> L=1 0 0 0: 0.014 sec done= 89161 (= 63.2%) skipped= 51830
|
|---|
| 1832 | -> L=1 0 1 0: 0.022 sec done= 53738 (= 62.5%) skipped= 32240
|
|---|
| 1833 | -> L=1 1 0 0: 0.010 sec done= 31054 (= 68.2%) skipped= 14498
|
|---|
| 1834 | -> L=1 1 1 0: 0.032 sec done= 38047 (= 68.0%) skipped= 17893
|
|---|
| 1835 | -> L=1 1 1 1: 0.007 sec done= 6361 (= 72.6%) skipped= 2395
|
|---|
| 1836 | -> L=2 0 0 0: 0.012 sec done= 53350 (= 60.0%) skipped= 35638
|
|---|
| 1837 | -> RHF LowL loop time = 0.101 sec
|
|---|
| 1838 | -> L=2 0 1 0: 0.055 sec done= 64864 (= 59.3%) skipped= 44429
|
|---|
| 1839 | -> L=2 0 1 1: 0.023 sec done= 22305 (= 64.3%) skipped= 12362
|
|---|
| 1840 | -> L=2 0 2 0: 0.018 sec done= 19086 (= 56.1%) skipped= 14950
|
|---|
| 1841 | -> L=2 1 0 0: 0.019 sec done= 35817 (= 65.2%) skipped= 19113
|
|---|
| 1842 | -> L=2 1 1 0: 0.057 sec done= 43935 (= 65.1%) skipped= 23551
|
|---|
| 1843 | -> L=2 1 2 0: 0.047 sec done= 25630 (= 60.4%) skipped= 16813
|
|---|
| 1844 | -> L=2 2 0 0: 0.013 sec done= 12745 (= 68.4%) skipped= 5883
|
|---|
| 1845 | -> L=3 0 0 0: 0.006 sec done= 13294 (= 56.1%) skipped= 10398
|
|---|
| 1846 | -> L=3 2 0 0: 0.017 sec done= 6532 (= 69.9%) skipped= 2812
|
|---|
| 1847 | -> L=3 2 1 0: 0.035 sec done= 8094 (= 70.5%) skipped= 3385
|
|---|
| 1848 | -> L=3 2 1 1: 0.019 sec done= 2824 (= 78.1%) skipped= 792
|
|---|
| 1849 | -> L=3 2 2 0: 0.030 sec done= 4666 (= 64.8%) skipped= 2530
|
|---|
| 1850 | -> L=3 2 2 1: 0.045 sec done= 3187 (= 73.1%) skipped= 1174
|
|---|
| 1851 | -> L=3 2 2 2: 0.024 sec done= 1021 (= 71.2%) skipped= 413
|
|---|
| 1852 | -> L=3 2 3 0: 0.013 sec done= 1130 (= 60.5%) skipped= 737
|
|---|
| 1853 | -> L=3 2 3 1: 0.018 sec done= 806 (= 72.0%) skipped= 314
|
|---|
| 1854 | -> L=3 2 3 2: 0.006 sec done= 228 (= 74.8%) skipped= 77
|
|---|
| 1855 | -> L=3 3 0 0: 0.009 sec done= 1499 (= 79.6%) skipped= 384
|
|---|
| 1856 | -> L=3 3 1 1: 0.008 sec done= 619 (= 85.3%) skipped= 107
|
|---|
| 1857 | -> L=3 3 2 0: 0.012 sec done= 1106 (= 76.6%) skipped= 338
|
|---|
| 1858 | -> L=3 3 2 1: 0.015 sec done= 724 (= 82.8%) skipped= 150
|
|---|
| 1859 | -> L=3 3 2 2: 0.010 sec done= 245 (= 85.1%) skipped= 43
|
|---|
| 1860 | -> L=3 3 3 0: 0.005 sec done= 270 (= 71.6%) skipped= 107
|
|---|
| 1861 | -> L=3 3 3 1: 0.006 sec done= 188 (= 83.2%) skipped= 38
|
|---|
| 1862 | -> L=3 3 3 2: 0.004 sec done= 123 (= 85.4%) skipped= 21
|
|---|
| 1863 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 1864 | ->Total SHARK integral loop time = 0.517 sec
|
|---|
| 1865 | -> L=0 0 1 3: 0.005 sec done= 8953 (= 64.4%) skipped= 4942
|
|---|
| 1866 | -> L=0 1 0 3: 0.010 sec done= 15428 (= 55.1%) skipped= 12578
|
|---|
| 1867 | -> L=0 1 1 3: 0.011 sec done= 10776 (= 63.4%) skipped= 6224
|
|---|
| 1868 | -> L=0 1 2 2: 0.017 sec done= 14221 (= 65.1%) skipped= 7638
|
|---|
| 1869 | -> L=0 1 3 3: 0.004 sec done= 1123 (= 69.6%) skipped= 490
|
|---|
| 1870 | -> L=0 2 0 3: 0.010 sec done= 9138 (= 51.7%) skipped= 8543
|
|---|
| 1871 | -> L=0 2 1 3: 0.013 sec done= 6427 (= 59.7%) skipped= 4336
|
|---|
| 1872 | -> L=0 2 2 2: 0.021 sec done= 8597 (= 62.1%) skipped= 5254
|
|---|
| 1873 | -> L=0 3 0 3: 0.002 sec done= 1014 (= 44.7%) skipped= 1256
|
|---|
| 1874 | -> L=0 3 1 1: 0.009 sec done= 5570 (= 60.4%) skipped= 3655
|
|---|
| 1875 | -> L=0 3 1 2: 0.015 sec done= 6255 (= 56.0%) skipped= 4911
|
|---|
| 1876 | -> L=0 3 1 3: 0.006 sec done= 1537 (= 53.7%) skipped= 1325
|
|---|
| 1877 | -> L=0 3 2 2: 0.008 sec done= 2027 (= 55.1%) skipped= 1651
|
|---|
| 1878 | -> L=1 1 1 2: 0.026 sec done= 15143 (= 70.6%) skipped= 6294
|
|---|
| 1879 | -> L=1 1 1 3: 0.009 sec done= 3810 (= 69.2%) skipped= 1698
|
|---|
| 1880 | -> L=1 1 2 2: 0.015 sec done= 5073 (= 71.7%) skipped= 2001
|
|---|
| 1881 | -> L=1 2 1 2: 0.028 sec done= 8655 (= 67.4%) skipped= 4181
|
|---|
| 1882 | -> L=1 2 1 3: 0.020 sec done= 4364 (= 65.7%) skipped= 2274
|
|---|
| 1883 | -> L=1 2 2 2: 0.034 sec done= 5725 (= 67.2%) skipped= 2793
|
|---|
| 1884 | -> L=1 3 1 3: 0.005 sec done= 593 (= 69.9%) skipped= 255
|
|---|
| 1885 | -> L=1 3 2 2: 0.015 sec done= 1619 (= 70.7%) skipped= 671
|
|---|
| 1886 | -> L=2 2 2 2: 0.012 sec done= 985 (= 72.4%) skipped= 375
|
|---|
| 1887 | ->Total LIBINT loop time = 0.297 sec
|
|---|
| 1888 | ***Gradient check signals convergence***
|
|---|
| 1889 | ***Rediagonalizing the Fockian in SOSCF/NRSCF***
|
|---|
| 1890 |
|
|---|
| 1891 | *****************************************************
|
|---|
| 1892 | * SUCCESS *
|
|---|
| 1893 | * SCF CONVERGED AFTER 12 CYCLES *
|
|---|
| 1894 | *****************************************************
|
|---|
| 1895 |
|
|---|
| 1896 |
|
|---|
| 1897 | ----------------
|
|---|
| 1898 | TOTAL SCF ENERGY
|
|---|
| 1899 | ----------------
|
|---|
| 1900 |
|
|---|
| 1901 | Total Energy : -493.97238161 Eh -13441.67186 eV
|
|---|
| 1902 |
|
|---|
| 1903 | Components:
|
|---|
| 1904 | Nuclear Repulsion : 102.39433358 Eh 2786.29147 eV
|
|---|
| 1905 | Electronic Energy : -596.36671519 Eh -16227.96333 eV
|
|---|
| 1906 | One Electron Energy: -883.13280727 Eh -24031.26541 eV
|
|---|
| 1907 | Two Electron Energy: 286.76609208 Eh 7803.30208 eV
|
|---|
| 1908 |
|
|---|
| 1909 | Virial components:
|
|---|
| 1910 | Potential Energy : -987.75161578 Eh -26878.08792 eV
|
|---|
| 1911 | Kinetic Energy : 493.77923417 Eh 13436.41606 eV
|
|---|
| 1912 | Virial Ratio : 2.00039116
|
|---|
| 1913 |
|
|---|
| 1914 |
|
|---|
| 1915 | ---------------
|
|---|
| 1916 | SCF CONVERGENCE
|
|---|
| 1917 | ---------------
|
|---|
| 1918 |
|
|---|
| 1919 | Last Energy change ... -1.8065e-10 Tolerance : 1.0000e-09
|
|---|
| 1920 | Last MAX-Density change ... 1.2828e-06 Tolerance : 1.0000e-08
|
|---|
| 1921 | Last RMS-Density change ... 1.6359e-08 Tolerance : 1.0000e-09
|
|---|
| 1922 | Last Orbital Gradient ... 2.9641e-07 Tolerance : 2.0000e-06
|
|---|
| 1923 | Last Orbital Rotation ... 4.0197e-07 Tolerance : 2.0000e-06
|
|---|
| 1924 |
|
|---|
| 1925 | **** THE GBW FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.gbw) ****
|
|---|
| 1926 | **** DENSITY ma.h2s-opt-freq-ccsdt-tz-mo2.scfp WAS UPDATED ****
|
|---|
| 1927 | **** ENERGY FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.en.tmp) ****
|
|---|
| 1928 | **** THE GBW FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.gbw) ****
|
|---|
| 1929 | **** DENSITY ma.h2s-opt-freq-ccsdt-tz-mo2.scfp WAS UPDATED ****
|
|---|
| 1930 | ----------------
|
|---|
| 1931 | ORBITAL ENERGIES
|
|---|
| 1932 | ----------------
|
|---|
| 1933 |
|
|---|
| 1934 | NO OCC E(Eh) E(eV)
|
|---|
| 1935 | 0 2.0000 -91.938022 -2501.7608
|
|---|
| 1936 | 1 2.0000 -15.556607 -423.3168
|
|---|
| 1937 | 2 2.0000 -11.253256 -306.2167
|
|---|
| 1938 | 3 2.0000 -8.940332 -243.2788
|
|---|
| 1939 | 4 2.0000 -6.621791 -180.1881
|
|---|
| 1940 | 5 2.0000 -6.620961 -180.1655
|
|---|
| 1941 | 6 2.0000 -6.619857 -180.1355
|
|---|
| 1942 | 7 2.0000 -1.183924 -32.2162
|
|---|
| 1943 | 8 2.0000 -0.954667 -25.9778
|
|---|
| 1944 | 9 2.0000 -0.907862 -24.7042
|
|---|
| 1945 | 10 2.0000 -0.675867 -18.3913
|
|---|
| 1946 | 11 2.0000 -0.622637 -16.9428
|
|---|
| 1947 | 12 2.0000 -0.574516 -15.6334
|
|---|
| 1948 | 13 2.0000 -0.553944 -15.0736
|
|---|
| 1949 | 14 2.0000 -0.529526 -14.4091
|
|---|
| 1950 | 15 2.0000 -0.480615 -13.0782
|
|---|
| 1951 | 16 2.0000 -0.404203 -10.9989
|
|---|
| 1952 | 17 2.0000 -0.361731 -9.8432
|
|---|
| 1953 | 18 0.0000 0.025372 0.6904
|
|---|
| 1954 | 19 0.0000 0.038345 1.0434
|
|---|
| 1955 | 20 0.0000 0.042991 1.1698
|
|---|
| 1956 | 21 0.0000 0.044273 1.2047
|
|---|
| 1957 | 22 0.0000 0.057576 1.5667
|
|---|
| 1958 | 23 0.0000 0.067862 1.8466
|
|---|
| 1959 | 24 0.0000 0.089465 2.4345
|
|---|
| 1960 | 25 0.0000 0.095405 2.5961
|
|---|
| 1961 | 26 0.0000 0.102764 2.7963
|
|---|
| 1962 | 27 0.0000 0.111407 3.0315
|
|---|
| 1963 | 28 0.0000 0.129575 3.5259
|
|---|
| 1964 | 29 0.0000 0.135772 3.6945
|
|---|
| 1965 | 30 0.0000 0.142118 3.8672
|
|---|
| 1966 | 31 0.0000 0.143587 3.9072
|
|---|
| 1967 | 32 0.0000 0.151520 4.1231
|
|---|
| 1968 | 33 0.0000 0.164585 4.4786
|
|---|
| 1969 | 34 0.0000 0.170740 4.6461
|
|---|
| 1970 | 35 0.0000 0.183528 4.9940
|
|---|
| 1971 | 36 0.0000 0.211219 5.7476
|
|---|
| 1972 | 37 0.0000 0.213089 5.7984
|
|---|
| 1973 | 38 0.0000 0.216055 5.8792
|
|---|
| 1974 | 39 0.0000 0.236721 6.4415
|
|---|
| 1975 | 40 0.0000 0.250489 6.8162
|
|---|
| 1976 | 41 0.0000 0.252693 6.8761
|
|---|
| 1977 | 42 0.0000 0.258482 7.0337
|
|---|
| 1978 | 43 0.0000 0.273411 7.4399
|
|---|
| 1979 | 44 0.0000 0.281822 7.6688
|
|---|
| 1980 | 45 0.0000 0.299513 8.1502
|
|---|
| 1981 | 46 0.0000 0.311474 8.4756
|
|---|
| 1982 | 47 0.0000 0.319354 8.6901
|
|---|
| 1983 | 48 0.0000 0.323500 8.8029
|
|---|
| 1984 | 49 0.0000 0.334121 9.0919
|
|---|
| 1985 | 50 0.0000 0.344840 9.3836
|
|---|
| 1986 | 51 0.0000 0.358598 9.7580
|
|---|
| 1987 | 52 0.0000 0.370337 10.0774
|
|---|
| 1988 | 53 0.0000 0.376155 10.2357
|
|---|
| 1989 | 54 0.0000 0.380330 10.3493
|
|---|
| 1990 | 55 0.0000 0.383811 10.4440
|
|---|
| 1991 | 56 0.0000 0.385519 10.4905
|
|---|
| 1992 | 57 0.0000 0.397181 10.8078
|
|---|
| 1993 | 58 0.0000 0.400307 10.8929
|
|---|
| 1994 | 59 0.0000 0.410513 11.1706
|
|---|
| 1995 | 60 0.0000 0.428375 11.6567
|
|---|
| 1996 | 61 0.0000 0.430235 11.7073
|
|---|
| 1997 | 62 0.0000 0.434532 11.8242
|
|---|
| 1998 | 63 0.0000 0.447682 12.1821
|
|---|
| 1999 | 64 0.0000 0.450851 12.2683
|
|---|
| 2000 | 65 0.0000 0.456860 12.4318
|
|---|
| 2001 | 66 0.0000 0.467580 12.7235
|
|---|
| 2002 | 67 0.0000 0.468613 12.7516
|
|---|
| 2003 | 68 0.0000 0.484757 13.1909
|
|---|
| 2004 | 69 0.0000 0.500476 13.6187
|
|---|
| 2005 | 70 0.0000 0.503783 13.7086
|
|---|
| 2006 | 71 0.0000 0.506439 13.7809
|
|---|
| 2007 | 72 0.0000 0.529502 14.4085
|
|---|
| 2008 | 73 0.0000 0.536027 14.5860
|
|---|
| 2009 | 74 0.0000 0.543113 14.7789
|
|---|
| 2010 | 75 0.0000 0.580350 15.7921
|
|---|
| 2011 | 76 0.0000 0.600861 16.3503
|
|---|
| 2012 | 77 0.0000 0.608614 16.5612
|
|---|
| 2013 | 78 0.0000 0.612421 16.6648
|
|---|
| 2014 | 79 0.0000 0.618239 16.8231
|
|---|
| 2015 | 80 0.0000 0.650120 17.6907
|
|---|
| 2016 | 81 0.0000 0.679456 18.4889
|
|---|
| 2017 | 82 0.0000 0.695254 18.9188
|
|---|
| 2018 | 83 0.0000 0.707126 19.2419
|
|---|
| 2019 | 84 0.0000 0.732432 19.9305
|
|---|
| 2020 | 85 0.0000 0.740082 20.1386
|
|---|
| 2021 | 86 0.0000 0.776054 21.1175
|
|---|
| 2022 | 87 0.0000 0.781000 21.2521
|
|---|
| 2023 | 88 0.0000 0.792128 21.5549
|
|---|
| 2024 | 89 0.0000 0.802180 21.8284
|
|---|
| 2025 | 90 0.0000 0.817471 22.2445
|
|---|
| 2026 | 91 0.0000 0.830208 22.5911
|
|---|
| 2027 | 92 0.0000 0.854377 23.2488
|
|---|
| 2028 | 93 0.0000 0.861234 23.4354
|
|---|
| 2029 | 94 0.0000 0.873215 23.7614
|
|---|
| 2030 | 95 0.0000 0.874528 23.7971
|
|---|
| 2031 | 96 0.0000 0.888085 24.1660
|
|---|
| 2032 | 97 0.0000 0.905354 24.6359
|
|---|
| 2033 | 98 0.0000 0.909608 24.7517
|
|---|
| 2034 | 99 0.0000 0.911199 24.7950
|
|---|
| 2035 | 100 0.0000 0.915038 24.8994
|
|---|
| 2036 | 101 0.0000 0.919796 25.0289
|
|---|
| 2037 | 102 0.0000 0.924099 25.1460
|
|---|
| 2038 | 103 0.0000 0.941160 25.6103
|
|---|
| 2039 | 104 0.0000 0.945514 25.7287
|
|---|
| 2040 | 105 0.0000 0.959560 26.1109
|
|---|
| 2041 | 106 0.0000 0.964145 26.2357
|
|---|
| 2042 | 107 0.0000 0.975223 26.5372
|
|---|
| 2043 | 108 0.0000 0.991042 26.9676
|
|---|
| 2044 | 109 0.0000 1.013151 27.5693
|
|---|
| 2045 | 110 0.0000 1.030075 28.0298
|
|---|
| 2046 | 111 0.0000 1.039698 28.2916
|
|---|
| 2047 | 112 0.0000 1.048469 28.5303
|
|---|
| 2048 | 113 0.0000 1.050283 28.5796
|
|---|
| 2049 | 114 0.0000 1.059363 28.8267
|
|---|
| 2050 | 115 0.0000 1.066530 29.0218
|
|---|
| 2051 | 116 0.0000 1.073482 29.2109
|
|---|
| 2052 | 117 0.0000 1.089350 29.6427
|
|---|
| 2053 | 118 0.0000 1.102519 30.0011
|
|---|
| 2054 | 119 0.0000 1.110059 30.2062
|
|---|
| 2055 | 120 0.0000 1.113198 30.2917
|
|---|
| 2056 | 121 0.0000 1.117377 30.4054
|
|---|
| 2057 | 122 0.0000 1.139331 31.0028
|
|---|
| 2058 | 123 0.0000 1.154780 31.4232
|
|---|
| 2059 | 124 0.0000 1.169758 31.8307
|
|---|
| 2060 | 125 0.0000 1.201213 32.6867
|
|---|
| 2061 | 126 0.0000 1.205370 32.7998
|
|---|
| 2062 | 127 0.0000 1.216840 33.1119
|
|---|
| 2063 | 128 0.0000 1.232844 33.5474
|
|---|
| 2064 | 129 0.0000 1.242512 33.8105
|
|---|
| 2065 | 130 0.0000 1.243439 33.8357
|
|---|
| 2066 | 131 0.0000 1.266586 34.4656
|
|---|
| 2067 | 132 0.0000 1.293554 35.1994
|
|---|
| 2068 | 133 0.0000 1.295148 35.2428
|
|---|
| 2069 | 134 0.0000 1.307852 35.5885
|
|---|
| 2070 | 135 0.0000 1.323075 36.0027
|
|---|
| 2071 | 136 0.0000 1.335500 36.3408
|
|---|
| 2072 | 137 0.0000 1.350005 36.7355
|
|---|
| 2073 | 138 0.0000 1.352462 36.8024
|
|---|
| 2074 | 139 0.0000 1.372540 37.3487
|
|---|
| 2075 | 140 0.0000 1.388640 37.7868
|
|---|
| 2076 | 141 0.0000 1.410162 38.3725
|
|---|
| 2077 | 142 0.0000 1.434183 39.0261
|
|---|
| 2078 | 143 0.0000 1.460220 39.7346
|
|---|
| 2079 | 144 0.0000 1.503267 40.9060
|
|---|
| 2080 | 145 0.0000 1.526750 41.5450
|
|---|
| 2081 | 146 0.0000 1.535353 41.7791
|
|---|
| 2082 | 147 0.0000 1.559564 42.4379
|
|---|
| 2083 | 148 0.0000 1.618417 44.0394
|
|---|
| 2084 | 149 0.0000 1.628537 44.3147
|
|---|
| 2085 | 150 0.0000 1.628935 44.3256
|
|---|
| 2086 | 151 0.0000 1.645988 44.7896
|
|---|
| 2087 | 152 0.0000 1.654255 45.0146
|
|---|
| 2088 | 153 0.0000 1.660100 45.1736
|
|---|
| 2089 | 154 0.0000 1.670735 45.4630
|
|---|
| 2090 | 155 0.0000 1.673991 45.5516
|
|---|
| 2091 | 156 0.0000 1.690084 45.9895
|
|---|
| 2092 | 157 0.0000 1.707818 46.4721
|
|---|
| 2093 | 158 0.0000 1.727870 47.0177
|
|---|
| 2094 | 159 0.0000 1.741734 47.3950
|
|---|
| 2095 | 160 0.0000 1.796782 48.8929
|
|---|
| 2096 | 161 0.0000 1.836761 49.9808
|
|---|
| 2097 | 162 0.0000 1.839172 50.0464
|
|---|
| 2098 | 163 0.0000 1.856775 50.5254
|
|---|
| 2099 | 164 0.0000 1.881491 51.1980
|
|---|
| 2100 | 165 0.0000 1.890297 51.4376
|
|---|
| 2101 | 166 0.0000 1.928392 52.4742
|
|---|
| 2102 | 167 0.0000 1.972728 53.6806
|
|---|
| 2103 | 168 0.0000 1.998652 54.3861
|
|---|
| 2104 | 169 0.0000 2.007503 54.6269
|
|---|
| 2105 | 170 0.0000 2.026459 55.1428
|
|---|
| 2106 | 171 0.0000 2.031205 55.2719
|
|---|
| 2107 | 172 0.0000 2.054667 55.9103
|
|---|
| 2108 | 173 0.0000 2.056249 55.9534
|
|---|
| 2109 | 174 0.0000 2.062965 56.1361
|
|---|
| 2110 | 175 0.0000 2.072828 56.4045
|
|---|
| 2111 | 176 0.0000 2.100128 57.1474
|
|---|
| 2112 | 177 0.0000 2.104740 57.2729
|
|---|
| 2113 | 178 0.0000 2.141477 58.2725
|
|---|
| 2114 | 179 0.0000 2.177538 59.2538
|
|---|
| 2115 | 180 0.0000 2.211154 60.1686
|
|---|
| 2116 | 181 0.0000 2.228652 60.6447
|
|---|
| 2117 | 182 0.0000 2.235402 60.8284
|
|---|
| 2118 | 183 0.0000 2.244474 61.0753
|
|---|
| 2119 | 184 0.0000 2.293176 62.4005
|
|---|
| 2120 | 185 0.0000 2.299825 62.5814
|
|---|
| 2121 | 186 0.0000 2.351997 64.0011
|
|---|
| 2122 | 187 0.0000 2.405114 65.4465
|
|---|
| 2123 | 188 0.0000 2.423878 65.9571
|
|---|
| 2124 | 189 0.0000 2.453521 66.7637
|
|---|
| 2125 | 190 0.0000 2.477444 67.4147
|
|---|
| 2126 | 191 0.0000 2.482727 67.5584
|
|---|
| 2127 | 192 0.0000 2.505846 68.1875
|
|---|
| 2128 | 193 0.0000 2.509438 68.2853
|
|---|
| 2129 | 194 0.0000 2.544202 69.2313
|
|---|
| 2130 | 195 0.0000 2.579351 70.1877
|
|---|
| 2131 | 196 0.0000 2.580491 70.2187
|
|---|
| 2132 | 197 0.0000 2.605073 70.8876
|
|---|
| 2133 | 198 0.0000 2.614557 71.1457
|
|---|
| 2134 | 199 0.0000 2.649938 72.1085
|
|---|
| 2135 | 200 0.0000 2.701910 73.5227
|
|---|
| 2136 | 201 0.0000 2.737515 74.4916
|
|---|
| 2137 | 202 0.0000 2.872994 78.1782
|
|---|
| 2138 | 203 0.0000 2.978568 81.0509
|
|---|
| 2139 | 204 0.0000 3.020268 82.1857
|
|---|
| 2140 | 205 0.0000 3.118086 84.8474
|
|---|
| 2141 | 206 0.0000 3.252333 88.5005
|
|---|
| 2142 | 207 0.0000 3.381593 92.0178
|
|---|
| 2143 | 208 0.0000 3.382177 92.0337
|
|---|
| 2144 | 209 0.0000 3.412687 92.8639
|
|---|
| 2145 | 210 0.0000 3.492957 95.0482
|
|---|
| 2146 | 211 0.0000 3.571328 97.1808
|
|---|
| 2147 | 212 0.0000 3.601495 98.0017
|
|---|
| 2148 | 213 0.0000 3.616554 98.4114
|
|---|
| 2149 | 214 0.0000 3.634682 98.9047
|
|---|
| 2150 | 215 0.0000 3.649201 99.2998
|
|---|
| 2151 | 216 0.0000 3.713542 101.0506
|
|---|
| 2152 | 217 0.0000 3.740337 101.7797
|
|---|
| 2153 | 218 0.0000 3.783903 102.9652
|
|---|
| 2154 | 219 0.0000 3.797559 103.3368
|
|---|
| 2155 | 220 0.0000 3.865712 105.1914
|
|---|
| 2156 | 221 0.0000 3.895246 105.9950
|
|---|
| 2157 | 222 0.0000 3.920490 106.6819
|
|---|
| 2158 | 223 0.0000 3.948380 107.4409
|
|---|
| 2159 | 224 0.0000 3.965143 107.8970
|
|---|
| 2160 | 225 0.0000 3.970634 108.0464
|
|---|
| 2161 | 226 0.0000 4.043170 110.0203
|
|---|
| 2162 | 227 0.0000 4.059006 110.4512
|
|---|
| 2163 | 228 0.0000 4.084278 111.1389
|
|---|
| 2164 | 229 0.0000 4.094099 111.4061
|
|---|
| 2165 | 230 0.0000 4.096263 111.4650
|
|---|
| 2166 | 231 0.0000 4.151545 112.9693
|
|---|
| 2167 | 232 0.0000 4.172211 113.5316
|
|---|
| 2168 | 233 0.0000 4.189317 113.9971
|
|---|
| 2169 | 234 0.0000 4.207206 114.4839
|
|---|
| 2170 | 235 0.0000 4.222591 114.9025
|
|---|
| 2171 | 236 0.0000 4.273766 116.2951
|
|---|
| 2172 | 237 0.0000 4.289648 116.7272
|
|---|
| 2173 | 238 0.0000 4.304817 117.1400
|
|---|
| 2174 | 239 0.0000 4.332967 117.9060
|
|---|
| 2175 | 240 0.0000 4.333250 117.9137
|
|---|
| 2176 | 241 0.0000 4.362139 118.6998
|
|---|
| 2177 | 242 0.0000 4.384358 119.3044
|
|---|
| 2178 | 243 0.0000 4.424504 120.3969
|
|---|
| 2179 | 244 0.0000 4.460646 121.3803
|
|---|
| 2180 | 245 0.0000 4.478327 121.8615
|
|---|
| 2181 | 246 0.0000 4.506961 122.6406
|
|---|
| 2182 | 247 0.0000 4.529483 123.2535
|
|---|
| 2183 | 248 0.0000 4.574394 124.4756
|
|---|
| 2184 | 249 0.0000 4.575282 124.4998
|
|---|
| 2185 | 250 0.0000 4.597552 125.1057
|
|---|
| 2186 | 251 0.0000 4.627245 125.9137
|
|---|
| 2187 | 252 0.0000 4.630871 126.0124
|
|---|
| 2188 | 253 0.0000 4.674181 127.1909
|
|---|
| 2189 | 254 0.0000 4.723394 128.5301
|
|---|
| 2190 | 255 0.0000 4.727290 128.6361
|
|---|
| 2191 | 256 0.0000 4.752784 129.3298
|
|---|
| 2192 | 257 0.0000 4.791522 130.3840
|
|---|
| 2193 | 258 0.0000 4.796379 130.5161
|
|---|
| 2194 | 259 0.0000 4.827542 131.3641
|
|---|
| 2195 | 260 0.0000 4.890229 133.0699
|
|---|
| 2196 | 261 0.0000 4.905356 133.4815
|
|---|
| 2197 | 262 0.0000 4.933899 134.2582
|
|---|
| 2198 | 263 0.0000 4.961905 135.0203
|
|---|
| 2199 | 264 0.0000 4.974523 135.3637
|
|---|
| 2200 | 265 0.0000 5.015773 136.4861
|
|---|
| 2201 | 266 0.0000 5.049529 137.4047
|
|---|
| 2202 | 267 0.0000 5.081312 138.2695
|
|---|
| 2203 | 268 0.0000 5.132527 139.6632
|
|---|
| 2204 | 269 0.0000 5.142853 139.9442
|
|---|
| 2205 | 270 0.0000 5.192706 141.3007
|
|---|
| 2206 | 271 0.0000 5.202601 141.5700
|
|---|
| 2207 | 272 0.0000 5.240869 142.6113
|
|---|
| 2208 | 273 0.0000 5.245532 142.7382
|
|---|
| 2209 | 274 0.0000 5.336767 145.2208
|
|---|
| 2210 | 275 0.0000 5.430072 147.7598
|
|---|
| 2211 | 276 0.0000 5.456279 148.4729
|
|---|
| 2212 | 277 0.0000 5.516409 150.1091
|
|---|
| 2213 | 278 0.0000 5.516583 150.1139
|
|---|
| 2214 | 279 0.0000 5.599449 152.3688
|
|---|
| 2215 | 280 0.0000 5.608665 152.6195
|
|---|
| 2216 | 281 0.0000 5.793203 157.6411
|
|---|
| 2217 | 282 0.0000 5.815473 158.2471
|
|---|
| 2218 | 283 0.0000 5.833676 158.7424
|
|---|
| 2219 | 284 0.0000 5.929240 161.3428
|
|---|
| 2220 | 285 0.0000 5.985034 162.8611
|
|---|
| 2221 | 286 0.0000 6.022168 163.8715
|
|---|
| 2222 | 287 0.0000 6.082350 165.5091
|
|---|
| 2223 | 288 0.0000 6.104078 166.1004
|
|---|
| 2224 | 289 0.0000 6.177030 168.0855
|
|---|
| 2225 | 290 0.0000 6.240902 169.8236
|
|---|
| 2226 | 291 0.0000 6.407549 174.3583
|
|---|
| 2227 | 292 0.0000 6.529872 177.6869
|
|---|
| 2228 | 293 0.0000 6.607634 179.8029
|
|---|
| 2229 | 294 0.0000 6.728498 183.0918
|
|---|
| 2230 | 295 0.0000 6.753145 183.7624
|
|---|
| 2231 | 296 0.0000 6.802373 185.1020
|
|---|
| 2232 | 297 0.0000 7.014197 190.8660
|
|---|
| 2233 | 298 0.0000 7.148471 194.5198
|
|---|
| 2234 | 299 0.0000 7.195479 195.7989
|
|---|
| 2235 | 300 0.0000 7.463327 203.0874
|
|---|
| 2236 | 301 0.0000 7.495513 203.9633
|
|---|
| 2237 | 302 0.0000 7.605201 206.9480
|
|---|
| 2238 | 303 0.0000 7.815195 212.6623
|
|---|
| 2239 | 304 0.0000 8.513829 231.6731
|
|---|
| 2240 | 305 0.0000 9.003894 245.0084
|
|---|
| 2241 | 306 0.0000 17.007267 462.7913
|
|---|
| 2242 | 307 0.0000 18.156946 494.0756
|
|---|
| 2243 |
|
|---|
| 2244 | ********************************
|
|---|
| 2245 | * MULLIKEN POPULATION ANALYSIS *
|
|---|
| 2246 | ********************************
|
|---|
| 2247 |
|
|---|
| 2248 | -----------------------
|
|---|
| 2249 | MULLIKEN ATOMIC CHARGES
|
|---|
| 2250 | -----------------------
|
|---|
| 2251 | 0 S : -0.461037
|
|---|
| 2252 | 1 H : 0.360276
|
|---|
| 2253 | 2 H : 0.085803
|
|---|
| 2254 | 3 N : -0.392656
|
|---|
| 2255 | 4 H : 0.092920
|
|---|
| 2256 | 5 H : 0.092919
|
|---|
| 2257 | 6 C : -0.806912
|
|---|
| 2258 | 7 H : 0.333453
|
|---|
| 2259 | 8 H : 0.347629
|
|---|
| 2260 | 9 H : 0.347605
|
|---|
| 2261 | Sum of atomic charges: 0.0000000
|
|---|
| 2262 |
|
|---|
| 2263 | --------------------------------
|
|---|
| 2264 | MULLIKEN REDUCED ORBITAL CHARGES
|
|---|
| 2265 | --------------------------------
|
|---|
| 2266 | 0 S s : 5.830724 s : 5.830724
|
|---|
| 2267 | pz : 3.943844 p : 10.492348
|
|---|
| 2268 | px : 3.327097
|
|---|
| 2269 | py : 3.221408
|
|---|
| 2270 | dz2 : 0.021567 d : 0.128328
|
|---|
| 2271 | dxz : 0.000827
|
|---|
| 2272 | dyz : 0.000413
|
|---|
| 2273 | dx2y2 : 0.103731
|
|---|
| 2274 | dxy : 0.001789
|
|---|
| 2275 | f0 : 0.000499 f : 0.009638
|
|---|
| 2276 | f+1 : 0.002260
|
|---|
| 2277 | f-1 : 0.002310
|
|---|
| 2278 | f+2 : 0.000018
|
|---|
| 2279 | f-2 : 0.000012
|
|---|
| 2280 | f+3 : 0.002380
|
|---|
| 2281 | f-3 : 0.002159
|
|---|
| 2282 | 1 H s : 0.625828 s : 0.625828
|
|---|
| 2283 | pz : 0.012073 p : -0.001321
|
|---|
| 2284 | px : -0.009983
|
|---|
| 2285 | py : -0.003411
|
|---|
| 2286 | dz2 : 0.001518 d : 0.015216
|
|---|
| 2287 | dxz : 0.005949
|
|---|
| 2288 | dyz : 0.000043
|
|---|
| 2289 | dx2y2 : 0.005281
|
|---|
| 2290 | dxy : 0.002424
|
|---|
| 2291 | 2 H s : 0.840012 s : 0.840012
|
|---|
| 2292 | pz : 0.029759 p : 0.067781
|
|---|
| 2293 | px : 0.006873
|
|---|
| 2294 | py : 0.031149
|
|---|
| 2295 | dz2 : -0.000099 d : 0.006404
|
|---|
| 2296 | dxz : 0.000019
|
|---|
| 2297 | dyz : 0.003918
|
|---|
| 2298 | dx2y2 : 0.001698
|
|---|
| 2299 | dxy : 0.000866
|
|---|
| 2300 | 3 N s : 3.597967 s : 3.597967
|
|---|
| 2301 | pz : 1.073089 p : 3.753007
|
|---|
| 2302 | px : 1.427090
|
|---|
| 2303 | py : 1.252828
|
|---|
| 2304 | dz2 : 0.007753 d : 0.039276
|
|---|
| 2305 | dxz : 0.013723
|
|---|
| 2306 | dyz : -0.000847
|
|---|
| 2307 | dx2y2 : 0.019844
|
|---|
| 2308 | dxy : -0.001198
|
|---|
| 2309 | f0 : -0.000208 f : 0.002407
|
|---|
| 2310 | f+1 : 0.000377
|
|---|
| 2311 | f-1 : 0.000173
|
|---|
| 2312 | f+2 : 0.000996
|
|---|
| 2313 | f-2 : -0.000422
|
|---|
| 2314 | f+3 : 0.000861
|
|---|
| 2315 | f-3 : 0.000629
|
|---|
| 2316 | 4 H s : 0.791266 s : 0.791266
|
|---|
| 2317 | pz : 0.014842 p : 0.096542
|
|---|
| 2318 | px : 0.042737
|
|---|
| 2319 | py : 0.038963
|
|---|
| 2320 | dz2 : 0.003767 d : 0.019273
|
|---|
| 2321 | dxz : 0.004180
|
|---|
| 2322 | dyz : 0.005656
|
|---|
| 2323 | dx2y2 : 0.002745
|
|---|
| 2324 | dxy : 0.002924
|
|---|
| 2325 | 5 H s : 0.791256 s : 0.791256
|
|---|
| 2326 | pz : 0.014852 p : 0.096550
|
|---|
| 2327 | px : 0.042739
|
|---|
| 2328 | py : 0.038960
|
|---|
| 2329 | dz2 : 0.003769 d : 0.019275
|
|---|
| 2330 | dxz : 0.004177
|
|---|
| 2331 | dyz : 0.005660
|
|---|
| 2332 | dx2y2 : 0.002743
|
|---|
| 2333 | dxy : 0.002926
|
|---|
| 2334 | 6 C s : 3.253758 s : 3.253758
|
|---|
| 2335 | pz : 1.271394 p : 3.336645
|
|---|
| 2336 | px : 1.236673
|
|---|
| 2337 | py : 0.828578
|
|---|
| 2338 | dz2 : 0.043256 d : 0.199836
|
|---|
| 2339 | dxz : 0.058145
|
|---|
| 2340 | dyz : 0.003726
|
|---|
| 2341 | dx2y2 : 0.016885
|
|---|
| 2342 | dxy : 0.077824
|
|---|
| 2343 | f0 : 0.000704 f : 0.016673
|
|---|
| 2344 | f+1 : 0.003808
|
|---|
| 2345 | f-1 : 0.001320
|
|---|
| 2346 | f+2 : 0.003586
|
|---|
| 2347 | f-2 : 0.000407
|
|---|
| 2348 | f+3 : 0.001300
|
|---|
| 2349 | f-3 : 0.005548
|
|---|
| 2350 | 7 H s : 0.603098 s : 0.603098
|
|---|
| 2351 | pz : 0.015860 p : 0.059467
|
|---|
| 2352 | px : 0.028613
|
|---|
| 2353 | py : 0.014995
|
|---|
| 2354 | dz2 : -0.000796 d : 0.003982
|
|---|
| 2355 | dxz : 0.002788
|
|---|
| 2356 | dyz : 0.001174
|
|---|
| 2357 | dx2y2 : 0.001361
|
|---|
| 2358 | dxy : -0.000545
|
|---|
| 2359 | 8 H s : 0.602705 s : 0.602705
|
|---|
| 2360 | pz : 0.017844 p : 0.046548
|
|---|
| 2361 | px : 0.018978
|
|---|
| 2362 | py : 0.009726
|
|---|
| 2363 | dz2 : 0.001701 d : 0.003118
|
|---|
| 2364 | dxz : -0.000597
|
|---|
| 2365 | dyz : 0.000616
|
|---|
| 2366 | dx2y2 : 0.000438
|
|---|
| 2367 | dxy : 0.000960
|
|---|
| 2368 | 9 H s : 0.602717 s : 0.602717
|
|---|
| 2369 | pz : 0.017845 p : 0.046560
|
|---|
| 2370 | px : 0.018978
|
|---|
| 2371 | py : 0.009737
|
|---|
| 2372 | dz2 : 0.001701 d : 0.003118
|
|---|
| 2373 | dxz : -0.000594
|
|---|
| 2374 | dyz : 0.000615
|
|---|
| 2375 | dx2y2 : 0.000438
|
|---|
| 2376 | dxy : 0.000958
|
|---|
| 2377 |
|
|---|
| 2378 | ------------------------
|
|---|
| 2379 | MULLIKEN OVERLAP CHARGES
|
|---|
| 2380 | ------------------------
|
|---|
| 2381 | B( 0-S , 1-H ) : 0.6448 B( 0-S , 2-H ) : 0.8497 B( 3-N , 4-H ) : 0.7244
|
|---|
| 2382 | B( 3-N , 5-H ) : 0.7244 B( 3-N , 6-C ) : 0.1988 B( 3-N , 7-H ) : -0.0691
|
|---|
| 2383 | B( 4-H , 5-H ) : -0.0712 B( 6-C , 7-H ) : 0.8138 B( 6-C , 8-H ) : 0.7376
|
|---|
| 2384 | B( 6-C , 9-H ) : 0.7376
|
|---|
| 2385 |
|
|---|
| 2386 |
|
|---|
| 2387 | *******************************
|
|---|
| 2388 | * LOEWDIN POPULATION ANALYSIS *
|
|---|
| 2389 | *******************************
|
|---|
| 2390 |
|
|---|
| 2391 | ----------------------
|
|---|
| 2392 | LOEWDIN ATOMIC CHARGES
|
|---|
| 2393 | ----------------------
|
|---|
| 2394 | 0 S : 1.341942
|
|---|
| 2395 | 1 H : -0.729971
|
|---|
| 2396 | 2 H : -0.652897
|
|---|
| 2397 | 3 N : 0.789830
|
|---|
| 2398 | 4 H : -0.319801
|
|---|
| 2399 | 5 H : -0.319794
|
|---|
| 2400 | 6 C : 0.434428
|
|---|
| 2401 | 7 H : -0.175383
|
|---|
| 2402 | 8 H : -0.184180
|
|---|
| 2403 | 9 H : -0.184174
|
|---|
| 2404 |
|
|---|
| 2405 | -------------------------------
|
|---|
| 2406 | LOEWDIN REDUCED ORBITAL CHARGES
|
|---|
| 2407 | -------------------------------
|
|---|
| 2408 | 0 S s : 5.006396 s : 5.006396
|
|---|
| 2409 | pz : 3.373305 p : 9.430081
|
|---|
| 2410 | px : 3.038594
|
|---|
| 2411 | py : 3.018182
|
|---|
| 2412 | dz2 : 0.033713 d : 0.183408
|
|---|
| 2413 | dxz : 0.004627
|
|---|
| 2414 | dyz : 0.003717
|
|---|
| 2415 | dx2y2 : 0.126312
|
|---|
| 2416 | dxy : 0.015039
|
|---|
| 2417 | f0 : 0.000432 f : 0.038173
|
|---|
| 2418 | f+1 : 0.005374
|
|---|
| 2419 | f-1 : 0.006018
|
|---|
| 2420 | f+2 : 0.000023
|
|---|
| 2421 | f-2 : 0.000056
|
|---|
| 2422 | f+3 : 0.011855
|
|---|
| 2423 | f-3 : 0.014415
|
|---|
| 2424 | 1 H s : 0.719788 s : 0.719788
|
|---|
| 2425 | pz : 0.170395 p : 0.612908
|
|---|
| 2426 | px : 0.323680
|
|---|
| 2427 | py : 0.118832
|
|---|
| 2428 | dz2 : 0.037318 d : 0.397276
|
|---|
| 2429 | dxz : 0.138108
|
|---|
| 2430 | dyz : 0.000539
|
|---|
| 2431 | dx2y2 : 0.097115
|
|---|
| 2432 | dxy : 0.124196
|
|---|
| 2433 | 2 H s : 0.799085 s : 0.799085
|
|---|
| 2434 | pz : 0.182164 p : 0.539502
|
|---|
| 2435 | px : 0.117187
|
|---|
| 2436 | py : 0.240152
|
|---|
| 2437 | dz2 : 0.024985 d : 0.314309
|
|---|
| 2438 | dxz : 0.000043
|
|---|
| 2439 | dyz : 0.120186
|
|---|
| 2440 | dx2y2 : 0.068331
|
|---|
| 2441 | dxy : 0.100764
|
|---|
| 2442 | 3 N s : 2.674790 s : 2.674790
|
|---|
| 2443 | pz : 0.945757 p : 2.990003
|
|---|
| 2444 | px : 1.078820
|
|---|
| 2445 | py : 0.965426
|
|---|
| 2446 | dz2 : 0.052848 d : 0.424643
|
|---|
| 2447 | dxz : 0.084502
|
|---|
| 2448 | dyz : 0.096216
|
|---|
| 2449 | dx2y2 : 0.093021
|
|---|
| 2450 | dxy : 0.098056
|
|---|
| 2451 | f0 : 0.014763 f : 0.120733
|
|---|
| 2452 | f+1 : 0.013878
|
|---|
| 2453 | f-1 : 0.009713
|
|---|
| 2454 | f+2 : 0.021585
|
|---|
| 2455 | f-2 : 0.012027
|
|---|
| 2456 | f+3 : 0.030432
|
|---|
| 2457 | f-3 : 0.018336
|
|---|
| 2458 | 4 H s : 0.606272 s : 0.606272
|
|---|
| 2459 | pz : 0.157347 p : 0.420856
|
|---|
| 2460 | px : 0.153155
|
|---|
| 2461 | py : 0.110355
|
|---|
| 2462 | dz2 : 0.097045 d : 0.292673
|
|---|
| 2463 | dxz : 0.069781
|
|---|
| 2464 | dyz : 0.054710
|
|---|
| 2465 | dx2y2 : 0.035976
|
|---|
| 2466 | dxy : 0.035160
|
|---|
| 2467 | 5 H s : 0.606279 s : 0.606279
|
|---|
| 2468 | pz : 0.157339 p : 0.420851
|
|---|
| 2469 | px : 0.153182
|
|---|
| 2470 | py : 0.110330
|
|---|
| 2471 | dz2 : 0.097040 d : 0.292663
|
|---|
| 2472 | dxz : 0.069769
|
|---|
| 2473 | dyz : 0.054724
|
|---|
| 2474 | dx2y2 : 0.035963
|
|---|
| 2475 | dxy : 0.035167
|
|---|
| 2476 | 6 C s : 2.454017 s : 2.454017
|
|---|
| 2477 | pz : 0.781656 p : 2.220910
|
|---|
| 2478 | px : 0.772600
|
|---|
| 2479 | py : 0.666655
|
|---|
| 2480 | dz2 : 0.094673 d : 0.642848
|
|---|
| 2481 | dxz : 0.105269
|
|---|
| 2482 | dyz : 0.105059
|
|---|
| 2483 | dx2y2 : 0.126130
|
|---|
| 2484 | dxy : 0.211718
|
|---|
| 2485 | f0 : 0.027125 f : 0.247797
|
|---|
| 2486 | f+1 : 0.020343
|
|---|
| 2487 | f-1 : 0.022040
|
|---|
| 2488 | f+2 : 0.040657
|
|---|
| 2489 | f-2 : 0.019095
|
|---|
| 2490 | f+3 : 0.051687
|
|---|
| 2491 | f-3 : 0.066851
|
|---|
| 2492 | 7 H s : 0.662795 s : 0.662795
|
|---|
| 2493 | pz : 0.086421 p : 0.299320
|
|---|
| 2494 | px : 0.127640
|
|---|
| 2495 | py : 0.085259
|
|---|
| 2496 | dz2 : 0.014918 d : 0.213268
|
|---|
| 2497 | dxz : 0.069620
|
|---|
| 2498 | dyz : 0.018459
|
|---|
| 2499 | dx2y2 : 0.072344
|
|---|
| 2500 | dxy : 0.037927
|
|---|
| 2501 | 8 H s : 0.652110 s : 0.652110
|
|---|
| 2502 | pz : 0.130233 p : 0.306933
|
|---|
| 2503 | px : 0.106651
|
|---|
| 2504 | py : 0.070049
|
|---|
| 2505 | dz2 : 0.078994 d : 0.225137
|
|---|
| 2506 | dxz : 0.049256
|
|---|
| 2507 | dyz : 0.036400
|
|---|
| 2508 | dx2y2 : 0.028345
|
|---|
| 2509 | dxy : 0.032141
|
|---|
| 2510 | 9 H s : 0.652114 s : 0.652114
|
|---|
| 2511 | pz : 0.130232 p : 0.306926
|
|---|
| 2512 | px : 0.106634
|
|---|
| 2513 | py : 0.070060
|
|---|
| 2514 | dz2 : 0.078991 d : 0.225134
|
|---|
| 2515 | dxz : 0.049275
|
|---|
| 2516 | dyz : 0.036380
|
|---|
| 2517 | dx2y2 : 0.028364
|
|---|
| 2518 | dxy : 0.032124
|
|---|
| 2519 |
|
|---|
| 2520 | ---------------------------------
|
|---|
| 2521 | LOEWDIN BOND ORDERS (THRESH 0.050000)
|
|---|
| 2522 | ---------------------------------
|
|---|
| 2523 | B( 0-S , 1-H ) : 1.7574 B( 0-S , 2-H ) : 1.8461 B( 0-S , 3-N ) : 0.0976
|
|---|
| 2524 | B( 0-S , 6-C ) : 0.0598 B( 1-H , 2-H ) : 0.5018 B( 1-H , 3-N ) : 0.1812
|
|---|
| 2525 | B( 1-H , 6-C ) : 0.0716 B( 3-N , 4-H ) : 1.1908 B( 3-N , 5-H ) : 1.1908
|
|---|
| 2526 | B( 3-N , 6-C ) : 1.3894 B( 3-N , 7-H ) : 0.2537 B( 3-N , 8-H ) : 0.2682
|
|---|
| 2527 | B( 3-N , 9-H ) : 0.2682 B( 4-H , 5-H ) : 0.3663 B( 4-H , 6-C ) : 0.3338
|
|---|
| 2528 | B( 4-H , 8-H ) : 0.0546 B( 5-H , 6-C ) : 0.3338 B( 5-H , 9-H ) : 0.0546
|
|---|
| 2529 | B( 6-C , 7-H ) : 0.9008 B( 6-C , 8-H ) : 0.8926 B( 6-C , 9-H ) : 0.8926
|
|---|
| 2530 | B( 7-H , 8-H ) : 0.2783 B( 7-H , 9-H ) : 0.2783 B( 8-H , 9-H ) : 0.2796
|
|---|
| 2531 |
|
|---|
| 2532 |
|
|---|
| 2533 | ------------------------------------------
|
|---|
| 2534 | LOEWDIN REDUCED ORBITAL POPULATIONS PER MO
|
|---|
| 2535 | -------------------------------------------
|
|---|
| 2536 | THRESHOLD FOR PRINTING IS 0.1%
|
|---|
| 2537 | 0 1 2 3 4 5
|
|---|
| 2538 | -91.93802 -15.55661 -11.25326 -8.94033 -6.62179 -6.62096
|
|---|
| 2539 | 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|---|
| 2540 | -------- -------- -------- -------- -------- --------
|
|---|
| 2541 | 0 S s 99.9 0.0 0.0 93.1 0.0 0.1
|
|---|
| 2542 | 0 S px 0.0 0.0 0.0 0.1 32.8 65.9
|
|---|
| 2543 | 0 S py 0.0 0.0 0.0 0.0 65.7 32.9
|
|---|
| 2544 | 1 H s 0.0 0.0 0.0 0.3 0.1 0.1
|
|---|
| 2545 | 1 H px 0.0 0.0 0.0 1.2 0.2 0.3
|
|---|
| 2546 | 1 H dz2 0.0 0.0 0.0 0.5 0.0 0.0
|
|---|
| 2547 | 1 H dx2y2 0.0 0.0 0.0 1.4 0.0 0.1
|
|---|
| 2548 | 1 H dxy 0.0 0.0 0.0 0.0 0.2 0.1
|
|---|
| 2549 | 2 H s 0.0 0.0 0.0 0.3 0.2 0.0
|
|---|
| 2550 | 2 H py 0.0 0.0 0.0 1.3 0.4 0.1
|
|---|
| 2551 | 2 H dz2 0.0 0.0 0.0 0.5 0.0 0.0
|
|---|
| 2552 | 2 H dx2y2 0.0 0.0 0.0 1.3 0.1 0.0
|
|---|
| 2553 | 2 H dxy 0.0 0.0 0.0 0.0 0.1 0.2
|
|---|
| 2554 | 3 N s 0.0 95.7 0.0 0.0 0.0 0.0
|
|---|
| 2555 | 3 N py 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 2556 | 3 N dz2 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 2557 | 3 N dx2y2 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 2558 | 3 N f-1 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 2559 | 3 N f+3 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 2560 | 3 N f-3 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 2561 | 4 H s 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 2562 | 4 H pz 0.0 0.5 0.0 0.0 0.0 0.0
|
|---|
| 2563 | 4 H px 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 2564 | 4 H dz2 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 2565 | 4 H dxz 0.0 0.4 0.0 0.0 0.0 0.0
|
|---|
| 2566 | 5 H s 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 2567 | 5 H pz 0.0 0.5 0.0 0.0 0.0 0.0
|
|---|
| 2568 | 5 H px 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 2569 | 5 H dz2 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 2570 | 5 H dxz 0.0 0.4 0.0 0.0 0.0 0.0
|
|---|
| 2571 | 6 C s 0.0 0.0 93.7 0.0 0.0 0.0
|
|---|
| 2572 | 6 C py 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 2573 | 6 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 2574 | 6 C f-1 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 2575 | 6 C f+3 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 2576 | 6 C f-3 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 2577 | 7 H s 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 2578 | 7 H px 0.0 0.0 0.5 0.0 0.0 0.0
|
|---|
| 2579 | 7 H py 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 2580 | 7 H dz2 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 2581 | 7 H dxy 0.0 0.0 0.5 0.0 0.0 0.0
|
|---|
| 2582 | 8 H s 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 2583 | 8 H pz 0.0 0.0 0.5 0.0 0.0 0.0
|
|---|
| 2584 | 8 H px 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 2585 | 8 H dz2 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 2586 | 8 H dxz 0.0 0.0 0.4 0.0 0.0 0.0
|
|---|
| 2587 | 9 H s 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 2588 | 9 H pz 0.0 0.0 0.5 0.0 0.0 0.0
|
|---|
| 2589 | 9 H px 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 2590 | 9 H dz2 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 2591 | 9 H dxz 0.0 0.0 0.4 0.0 0.0 0.0
|
|---|
| 2592 |
|
|---|
| 2593 | 6 7 8 9 10 11
|
|---|
| 2594 | -6.61986 -1.18392 -0.95467 -0.90786 -0.67587 -0.62264
|
|---|
| 2595 | 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|---|
| 2596 | -------- -------- -------- -------- -------- --------
|
|---|
| 2597 | 0 S s 0.0 0.0 48.2 0.0 0.0 0.2
|
|---|
| 2598 | 0 S pz 99.1 0.0 0.0 0.0 0.0 0.0
|
|---|
| 2599 | 0 S px 0.0 0.3 0.4 0.0 0.0 2.5
|
|---|
| 2600 | 0 S py 0.0 0.0 0.7 0.1 0.0 1.2
|
|---|
| 2601 | 0 S dz2 0.0 0.0 0.4 0.0 0.0 0.0
|
|---|
| 2602 | 0 S dx2y2 0.0 0.0 0.0 0.0 0.0 0.7
|
|---|
| 2603 | 0 S f+3 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 2604 | 0 S f-3 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 2605 | 1 H s 0.0 0.4 12.5 0.0 0.0 1.9
|
|---|
| 2606 | 1 H pz 0.1 0.0 0.0 0.0 0.1 0.0
|
|---|
| 2607 | 1 H px 0.0 0.7 8.7 0.0 0.0 0.5
|
|---|
| 2608 | 1 H py 0.0 0.2 0.1 0.2 0.0 0.6
|
|---|
| 2609 | 1 H dz2 0.0 0.1 0.6 0.0 0.0 0.0
|
|---|
| 2610 | 1 H dxz 0.4 0.0 0.0 0.0 0.1 0.0
|
|---|
| 2611 | 1 H dx2y2 0.0 0.1 1.3 0.1 0.0 0.0
|
|---|
| 2612 | 1 H dxy 0.0 0.1 0.1 0.0 0.0 0.0
|
|---|
| 2613 | 2 H s 0.0 0.0 14.3 0.0 0.0 1.4
|
|---|
| 2614 | 2 H pz 0.1 0.0 0.0 0.0 0.0 0.0
|
|---|
| 2615 | 2 H px 0.0 0.0 0.1 0.0 0.0 0.3
|
|---|
| 2616 | 2 H py 0.0 0.0 7.7 0.0 0.0 0.1
|
|---|
| 2617 | 2 H dz2 0.0 0.0 0.5 0.0 0.0 0.0
|
|---|
| 2618 | 2 H dyz 0.3 0.0 0.0 0.0 0.0 0.0
|
|---|
| 2619 | 2 H dx2y2 0.0 0.0 1.1 0.0 0.0 0.0
|
|---|
| 2620 | 2 H dxy 0.0 0.0 0.1 0.0 0.0 0.2
|
|---|
| 2621 | 3 N s 0.0 30.0 0.1 4.4 0.0 0.6
|
|---|
| 2622 | 3 N pz 0.0 0.0 0.0 0.0 38.2 0.0
|
|---|
| 2623 | 3 N px 0.0 0.4 0.8 2.8 0.0 18.6
|
|---|
| 2624 | 3 N py 0.0 0.8 0.0 8.7 0.0 2.4
|
|---|
| 2625 | 3 N dz2 0.0 0.0 0.1 1.3 0.0 0.3
|
|---|
| 2626 | 3 N dxz 0.0 0.0 0.0 0.0 1.4 0.0
|
|---|
| 2627 | 3 N dyz 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 2628 | 3 N dx2y2 0.0 0.2 0.1 1.9 0.0 0.5
|
|---|
| 2629 | 3 N dxy 0.0 0.3 0.0 0.3 0.0 0.5
|
|---|
| 2630 | 3 N f+1 0.0 0.2 0.0 0.1 0.0 0.0
|
|---|
| 2631 | 3 N f-1 0.0 0.1 0.0 0.0 0.0 0.1
|
|---|
| 2632 | 3 N f-2 0.0 0.0 0.0 0.0 0.4 0.0
|
|---|
| 2633 | 3 N f+3 0.0 0.0 0.0 0.1 0.0 0.3
|
|---|
| 2634 | 3 N f-3 0.0 0.1 0.0 0.1 0.0 0.1
|
|---|
| 2635 | 4 H s 0.0 8.3 0.1 3.3 10.1 2.0
|
|---|
| 2636 | 4 H pz 0.0 4.1 0.0 1.1 1.3 0.3
|
|---|
| 2637 | 4 H px 0.0 1.4 0.0 0.1 1.0 1.3
|
|---|
| 2638 | 4 H py 0.0 0.7 0.0 0.9 0.2 0.0
|
|---|
| 2639 | 4 H dz2 0.0 0.5 0.0 0.8 1.9 0.5
|
|---|
| 2640 | 4 H dxz 0.0 0.8 0.0 0.1 0.2 0.5
|
|---|
| 2641 | 4 H dyz 0.0 0.4 0.0 0.1 0.0 0.0
|
|---|
| 2642 | 4 H dx2y2 0.0 0.0 0.0 0.1 0.1 0.4
|
|---|
| 2643 | 4 H dxy 0.0 0.3 0.0 0.2 0.1 0.2
|
|---|
| 2644 | 5 H s 0.0 8.3 0.1 3.3 10.1 2.0
|
|---|
| 2645 | 5 H pz 0.0 4.1 0.0 1.1 1.3 0.3
|
|---|
| 2646 | 5 H px 0.0 1.4 0.0 0.1 1.0 1.3
|
|---|
| 2647 | 5 H py 0.0 0.7 0.0 0.9 0.2 0.0
|
|---|
| 2648 | 5 H dz2 0.0 0.5 0.0 0.8 1.9 0.5
|
|---|
| 2649 | 5 H dxz 0.0 0.8 0.0 0.1 0.2 0.5
|
|---|
| 2650 | 5 H dyz 0.0 0.4 0.0 0.1 0.0 0.0
|
|---|
| 2651 | 5 H dx2y2 0.0 0.0 0.0 0.1 0.1 0.4
|
|---|
| 2652 | 5 H dxy 0.0 0.3 0.0 0.2 0.1 0.2
|
|---|
| 2653 | 6 C s 0.0 8.3 0.0 19.8 0.0 0.2
|
|---|
| 2654 | 6 C pz 0.0 0.0 0.0 0.0 12.5 0.0
|
|---|
| 2655 | 6 C px 0.0 0.4 0.4 0.6 0.0 12.8
|
|---|
| 2656 | 6 C py 0.0 4.3 0.2 3.6 0.0 12.9
|
|---|
| 2657 | 6 C dz2 0.0 0.7 0.1 0.5 0.0 0.2
|
|---|
| 2658 | 6 C dxz 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 2659 | 6 C dyz 0.0 0.0 0.0 0.0 1.8 0.0
|
|---|
| 2660 | 6 C dx2y2 0.0 1.7 0.0 0.9 0.0 0.9
|
|---|
| 2661 | 6 C dxy 0.0 0.9 0.3 0.8 0.0 0.5
|
|---|
| 2662 | 6 C f0 0.0 0.0 0.0 0.0 0.7 0.0
|
|---|
| 2663 | 6 C f+1 0.0 0.1 0.0 0.3 0.0 0.1
|
|---|
| 2664 | 6 C f-1 0.0 0.4 0.0 0.0 0.0 0.3
|
|---|
| 2665 | 6 C f+2 0.0 0.0 0.0 0.0 0.6 0.0
|
|---|
| 2666 | 6 C f-2 0.0 0.0 0.0 0.0 0.9 0.0
|
|---|
| 2667 | 6 C f+3 0.0 0.7 0.0 0.1 0.0 0.6
|
|---|
| 2668 | 6 C f-3 0.0 0.5 0.0 0.1 0.0 0.0
|
|---|
| 2669 | 7 H s 0.0 1.7 0.0 7.7 0.0 13.8
|
|---|
| 2670 | 7 H pz 0.0 0.0 0.0 0.0 1.5 0.0
|
|---|
| 2671 | 7 H px 0.0 0.5 0.0 3.4 0.0 0.4
|
|---|
| 2672 | 7 H py 0.0 1.9 0.0 0.3 0.0 0.2
|
|---|
| 2673 | 7 H dz2 0.0 0.3 0.0 0.1 0.0 0.1
|
|---|
| 2674 | 7 H dxz 0.0 0.0 0.0 0.0 0.7 0.0
|
|---|
| 2675 | 7 H dyz 0.0 0.0 0.0 0.0 0.6 0.0
|
|---|
| 2676 | 7 H dx2y2 0.0 0.3 0.0 0.7 0.0 0.0
|
|---|
| 2677 | 7 H dxy 0.0 0.3 0.0 0.6 0.0 0.3
|
|---|
| 2678 | 8 H s 0.0 1.7 0.1 8.3 3.1 0.3
|
|---|
| 2679 | 8 H pz 0.0 0.8 0.0 2.8 0.4 0.1
|
|---|
| 2680 | 8 H px 0.0 0.8 0.0 0.8 0.4 1.4
|
|---|
| 2681 | 8 H py 0.0 0.8 0.0 0.1 0.3 1.7
|
|---|
| 2682 | 8 H dz2 0.0 0.0 0.0 0.6 0.7 0.1
|
|---|
| 2683 | 8 H dxz 0.0 0.3 0.0 0.5 0.0 0.4
|
|---|
| 2684 | 8 H dyz 0.0 0.3 0.0 0.0 0.0 1.0
|
|---|
| 2685 | 8 H dx2y2 0.0 0.0 0.0 0.2 0.0 1.0
|
|---|
| 2686 | 8 H dxy 0.0 0.3 0.0 0.0 0.1 0.4
|
|---|
| 2687 | 9 H s 0.0 1.7 0.1 8.3 3.1 0.3
|
|---|
| 2688 | 9 H pz 0.0 0.8 0.0 2.8 0.4 0.1
|
|---|
| 2689 | 9 H px 0.0 0.8 0.0 0.8 0.4 1.4
|
|---|
| 2690 | 9 H py 0.0 0.8 0.0 0.1 0.2 1.7
|
|---|
| 2691 | 9 H dz2 0.0 0.0 0.0 0.6 0.7 0.1
|
|---|
| 2692 | 9 H dxz 0.0 0.3 0.0 0.5 0.0 0.4
|
|---|
| 2693 | 9 H dyz 0.0 0.3 0.0 0.0 0.0 1.0
|
|---|
| 2694 | 9 H dx2y2 0.0 0.0 0.0 0.2 0.0 1.0
|
|---|
| 2695 | 9 H dxy 0.0 0.3 0.0 0.0 0.1 0.4
|
|---|
| 2696 |
|
|---|
| 2697 | 12 13 14 15 16 17
|
|---|
| 2698 | -0.57452 -0.55394 -0.52953 -0.48061 -0.40420 -0.36173
|
|---|
| 2699 | 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|---|
| 2700 | -------- -------- -------- -------- -------- --------
|
|---|
| 2701 | 0 S s 0.0 0.1 0.0 8.3 0.4 0.0
|
|---|
| 2702 | 0 S pz 0.0 0.0 0.0 0.0 0.0 69.5
|
|---|
| 2703 | 0 S px 6.7 12.1 0.0 24.5 6.6 0.0
|
|---|
| 2704 | 0 S py 5.8 14.7 0.0 29.1 0.6 0.0
|
|---|
| 2705 | 0 S dz2 0.0 0.1 0.0 1.1 0.0 0.0
|
|---|
| 2706 | 0 S dxz 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 2707 | 0 S dyz 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 2708 | 0 S dx2y2 1.8 3.6 0.0 0.0 0.2 0.0
|
|---|
| 2709 | 0 S dxy 0.0 0.1 0.0 0.4 0.0 0.0
|
|---|
| 2710 | 0 S f-1 0.0 0.1 0.0 0.1 0.0 0.0
|
|---|
| 2711 | 0 S f+3 0.1 0.1 0.0 0.2 0.0 0.0
|
|---|
| 2712 | 0 S f-3 0.1 0.3 0.0 0.2 0.0 0.0
|
|---|
| 2713 | 1 H s 4.6 8.8 0.0 6.0 1.3 0.0
|
|---|
| 2714 | 1 H pz 0.0 0.0 0.0 0.0 0.0 8.3
|
|---|
| 2715 | 1 H px 0.5 0.9 0.0 1.5 1.8 0.0
|
|---|
| 2716 | 1 H py 0.7 1.1 0.0 3.0 0.1 0.0
|
|---|
| 2717 | 1 H dz2 0.0 0.2 0.0 0.0 0.4 0.0
|
|---|
| 2718 | 1 H dxz 0.0 0.0 0.0 0.0 0.0 6.4
|
|---|
| 2719 | 1 H dx2y2 0.0 0.0 0.0 0.3 1.3 0.0
|
|---|
| 2720 | 1 H dxy 0.9 1.9 0.0 2.8 0.0 0.0
|
|---|
| 2721 | 2 H s 5.0 11.8 0.0 6.9 0.1 0.0
|
|---|
| 2722 | 2 H pz 0.0 0.0 0.0 0.0 0.0 9.0
|
|---|
| 2723 | 2 H px 0.7 1.4 0.0 2.6 0.7 0.0
|
|---|
| 2724 | 2 H py 0.2 0.5 0.0 1.6 0.1 0.0
|
|---|
| 2725 | 2 H dyz 0.0 0.0 0.0 0.0 0.0 5.7
|
|---|
| 2726 | 2 H dx2y2 0.0 0.1 0.0 0.8 0.0 0.0
|
|---|
| 2727 | 2 H dxy 0.6 1.2 0.0 2.1 0.6 0.0
|
|---|
| 2728 | 3 N s 0.5 0.1 0.0 0.1 2.2 0.0
|
|---|
| 2729 | 3 N pz 0.0 0.0 9.0 0.0 0.0 0.1
|
|---|
| 2730 | 3 N px 1.2 0.0 0.0 1.6 28.5 0.0
|
|---|
| 2731 | 3 N py 20.4 3.2 0.0 0.8 11.6 0.0
|
|---|
| 2732 | 3 N dz2 0.4 0.3 0.0 0.1 0.1 0.0
|
|---|
| 2733 | 3 N dxz 0.0 0.0 2.8 0.0 0.0 0.1
|
|---|
| 2734 | 3 N dyz 0.0 0.0 4.7 0.0 0.0 0.0
|
|---|
| 2735 | 3 N dx2y2 0.8 0.2 0.0 0.0 0.7 0.0
|
|---|
| 2736 | 3 N dxy 0.4 1.7 0.0 0.6 0.9 0.0
|
|---|
| 2737 | 3 N f0 0.0 0.0 0.6 0.0 0.0 0.0
|
|---|
| 2738 | 3 N f+1 0.2 0.0 0.0 0.0 0.2 0.0
|
|---|
| 2739 | 3 N f+2 0.0 0.0 1.1 0.0 0.0 0.0
|
|---|
| 2740 | 3 N f-2 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 2741 | 3 N f+3 0.0 0.6 0.0 0.0 0.2 0.0
|
|---|
| 2742 | 3 N f-3 0.1 0.3 0.0 0.1 0.0 0.0
|
|---|
| 2743 | 4 H s 1.7 0.3 3.7 0.1 0.7 0.0
|
|---|
| 2744 | 4 H pz 0.2 0.0 0.3 0.0 0.1 0.0
|
|---|
| 2745 | 4 H px 0.0 0.0 0.2 0.2 3.1 0.0
|
|---|
| 2746 | 4 H py 1.7 0.4 0.1 0.1 1.2 0.0
|
|---|
| 2747 | 4 H dz2 0.3 0.1 0.2 0.0 0.4 0.0
|
|---|
| 2748 | 4 H dxz 0.0 0.0 0.1 0.1 1.3 0.0
|
|---|
| 2749 | 4 H dyz 1.1 0.3 0.0 0.0 0.6 0.0
|
|---|
| 2750 | 4 H dx2y2 0.2 0.1 0.1 0.0 0.8 0.0
|
|---|
| 2751 | 4 H dxy 0.5 0.0 0.1 0.0 0.2 0.0
|
|---|
| 2752 | 5 H s 1.7 0.3 3.7 0.1 0.7 0.0
|
|---|
| 2753 | 5 H pz 0.2 0.0 0.3 0.0 0.1 0.0
|
|---|
| 2754 | 5 H px 0.0 0.0 0.2 0.2 3.1 0.0
|
|---|
| 2755 | 5 H py 1.7 0.4 0.1 0.1 1.2 0.0
|
|---|
| 2756 | 5 H dz2 0.3 0.1 0.2 0.0 0.4 0.0
|
|---|
| 2757 | 5 H dxz 0.0 0.0 0.1 0.1 1.3 0.0
|
|---|
| 2758 | 5 H dyz 1.2 0.3 0.0 0.0 0.6 0.0
|
|---|
| 2759 | 5 H dx2y2 0.2 0.1 0.1 0.0 0.8 0.0
|
|---|
| 2760 | 5 H dxy 0.5 0.0 0.1 0.0 0.2 0.0
|
|---|
| 2761 | 6 C s 0.5 0.0 0.0 0.0 0.1 0.0
|
|---|
| 2762 | 6 C pz 0.0 0.0 26.5 0.0 0.0 0.1
|
|---|
| 2763 | 6 C px 8.1 13.0 0.0 0.8 2.5 0.0
|
|---|
| 2764 | 6 C py 10.0 0.2 0.0 0.3 1.7 0.0
|
|---|
| 2765 | 6 C dz2 0.9 1.2 0.0 0.1 0.9 0.0
|
|---|
| 2766 | 6 C dxz 0.0 0.0 5.0 0.0 0.0 0.1
|
|---|
| 2767 | 6 C dyz 0.0 0.0 3.4 0.0 0.0 0.0
|
|---|
| 2768 | 6 C dx2y2 0.7 0.1 0.0 0.2 1.5 0.0
|
|---|
| 2769 | 6 C dxy 0.0 1.6 0.0 0.7 5.7 0.0
|
|---|
| 2770 | 6 C f0 0.0 0.0 0.6 0.0 0.0 0.0
|
|---|
| 2771 | 6 C f+1 0.2 0.1 0.0 0.0 0.1 0.0
|
|---|
| 2772 | 6 C f+2 0.0 0.0 1.4 0.0 0.0 0.0
|
|---|
| 2773 | 6 C f+3 0.1 0.0 0.0 0.1 0.9 0.0
|
|---|
| 2774 | 6 C f-3 0.1 0.0 0.0 0.1 2.4 0.0
|
|---|
| 2775 | 7 H s 0.2 4.0 0.0 0.9 4.7 0.0
|
|---|
| 2776 | 7 H pz 0.0 0.0 2.8 0.0 0.0 0.0
|
|---|
| 2777 | 7 H px 0.8 0.6 0.0 0.0 0.1 0.0
|
|---|
| 2778 | 7 H py 0.7 0.3 0.0 0.0 0.5 0.0
|
|---|
| 2779 | 7 H dxz 0.0 0.0 2.7 0.0 0.0 0.0
|
|---|
| 2780 | 7 H dyz 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 2781 | 7 H dx2y2 1.7 0.8 0.0 0.0 0.1 0.0
|
|---|
| 2782 | 8 H s 3.5 2.9 11.7 0.1 0.7 0.0
|
|---|
| 2783 | 8 H pz 0.4 0.3 1.1 0.0 0.0 0.0
|
|---|
| 2784 | 8 H px 0.4 0.5 0.5 0.1 0.3 0.0
|
|---|
| 2785 | 8 H py 0.4 0.0 0.0 0.0 0.0 0.0
|
|---|
| 2786 | 8 H dz2 0.5 0.7 1.0 0.0 0.2 0.0
|
|---|
| 2787 | 8 H dxz 0.2 0.3 0.1 0.0 0.1 0.0
|
|---|
| 2788 | 8 H dyz 0.4 0.0 0.0 0.0 0.0 0.0
|
|---|
| 2789 | 8 H dx2y2 0.0 0.1 0.1 0.0 0.0 0.0
|
|---|
| 2790 | 8 H dxy 0.4 0.0 0.0 0.0 0.2 0.0
|
|---|
| 2791 | 9 H s 3.5 2.9 11.8 0.1 0.7 0.0
|
|---|
| 2792 | 9 H pz 0.4 0.3 1.1 0.0 0.0 0.0
|
|---|
| 2793 | 9 H px 0.4 0.5 0.5 0.1 0.3 0.0
|
|---|
| 2794 | 9 H py 0.4 0.0 0.0 0.0 0.0 0.0
|
|---|
| 2795 | 9 H dz2 0.5 0.7 1.0 0.0 0.2 0.0
|
|---|
| 2796 | 9 H dxz 0.2 0.3 0.1 0.0 0.1 0.0
|
|---|
| 2797 | 9 H dyz 0.4 0.0 0.0 0.0 0.0 0.0
|
|---|
| 2798 | 9 H dx2y2 0.0 0.1 0.1 0.0 0.0 0.0
|
|---|
| 2799 | 9 H dxy 0.4 0.0 0.0 0.0 0.2 0.0
|
|---|
| 2800 |
|
|---|
| 2801 | 18 19 20 21 22 23
|
|---|
| 2802 | 0.02537 0.03835 0.04299 0.04427 0.05758 0.06786
|
|---|
| 2803 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 2804 | -------- -------- -------- -------- -------- --------
|
|---|
| 2805 | 0 S s 0.3 0.3 0.0 0.8 0.1 0.0
|
|---|
| 2806 | 0 S pz 0.0 0.0 4.0 0.0 0.0 2.5
|
|---|
| 2807 | 0 S px 0.1 0.0 0.0 4.4 1.6 0.0
|
|---|
| 2808 | 0 S py 0.2 2.8 0.0 0.1 7.6 0.0
|
|---|
| 2809 | 0 S dz2 0.0 0.1 0.0 0.0 0.3 0.0
|
|---|
| 2810 | 0 S dyz 0.0 0.0 0.0 0.0 0.0 0.7
|
|---|
| 2811 | 0 S dx2y2 0.0 0.0 0.0 0.2 0.1 0.0
|
|---|
| 2812 | 1 H s 1.4 2.4 0.0 4.5 3.6 0.0
|
|---|
| 2813 | 1 H pz 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 2814 | 2 H s 6.1 23.2 0.0 30.5 22.8 0.0
|
|---|
| 2815 | 2 H pz 0.0 0.0 0.0 0.0 0.0 0.6
|
|---|
| 2816 | 2 H px 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 2817 | 2 H py 0.3 0.7 0.0 1.7 0.7 0.0
|
|---|
| 2818 | 3 N s 0.4 0.3 0.0 0.1 0.0 0.0
|
|---|
| 2819 | 3 N pz 0.0 0.0 5.9 0.0 0.0 6.5
|
|---|
| 2820 | 3 N px 1.7 0.3 0.0 2.5 0.1 0.0
|
|---|
| 2821 | 3 N py 0.2 2.0 0.0 0.3 0.3 0.0
|
|---|
| 2822 | 4 H s 24.8 6.4 22.1 7.1 3.4 15.8
|
|---|
| 2823 | 4 H pz 0.5 0.1 0.5 0.0 0.5 0.6
|
|---|
| 2824 | 4 H px 0.4 0.0 0.4 0.3 0.0 0.9
|
|---|
| 2825 | 4 H py 0.1 0.1 0.2 0.1 0.0 0.0
|
|---|
| 2826 | 5 H s 24.8 6.4 22.2 7.1 3.4 15.8
|
|---|
| 2827 | 5 H pz 0.5 0.1 0.5 0.0 0.5 0.6
|
|---|
| 2828 | 5 H px 0.4 0.0 0.4 0.3 0.0 0.9
|
|---|
| 2829 | 5 H py 0.1 0.1 0.2 0.1 0.0 0.0
|
|---|
| 2830 | 6 C s 1.0 0.2 0.0 0.1 0.3 0.0
|
|---|
| 2831 | 6 C pz 0.0 0.0 19.4 0.0 0.0 5.9
|
|---|
| 2832 | 6 C px 2.4 1.1 0.0 7.2 7.4 0.0
|
|---|
| 2833 | 6 C py 0.6 7.7 0.0 3.1 0.3 0.0
|
|---|
| 2834 | 6 C dz2 0.0 0.0 0.0 0.0 0.3 0.0
|
|---|
| 2835 | 6 C dxz 0.0 0.0 0.0 0.0 0.0 0.5
|
|---|
| 2836 | 6 C dyz 0.0 0.0 0.1 0.0 0.0 0.1
|
|---|
| 2837 | 7 H s 22.1 34.6 0.0 0.3 19.1 0.0
|
|---|
| 2838 | 7 H pz 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 2839 | 7 H px 0.2 0.3 0.0 0.0 0.5 0.0
|
|---|
| 2840 | 7 H py 0.0 0.3 0.0 0.0 0.3 0.0
|
|---|
| 2841 | 8 H s 5.3 4.8 11.6 13.9 12.2 22.1
|
|---|
| 2842 | 8 H pz 0.1 0.1 0.0 0.2 0.4 0.9
|
|---|
| 2843 | 8 H px 0.1 0.0 0.0 0.0 0.2 0.4
|
|---|
| 2844 | 8 H py 0.0 0.0 0.0 0.1 0.1 0.5
|
|---|
| 2845 | 9 H s 5.3 4.9 11.6 14.0 12.2 22.1
|
|---|
| 2846 | 9 H pz 0.1 0.1 0.0 0.2 0.4 0.9
|
|---|
| 2847 | 9 H px 0.1 0.0 0.0 0.0 0.2 0.4
|
|---|
| 2848 | 9 H py 0.0 0.0 0.0 0.1 0.1 0.5
|
|---|
| 2849 |
|
|---|
| 2850 | 24 25 26 27 28 29
|
|---|
| 2851 | 0.08946 0.09541 0.10276 0.11141 0.12957 0.13577
|
|---|
| 2852 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 2853 | -------- -------- -------- -------- -------- --------
|
|---|
| 2854 | 0 S s 2.4 0.0 0.1 0.0 4.2 1.2
|
|---|
| 2855 | 0 S pz 0.0 0.0 0.0 59.6 0.0 0.0
|
|---|
| 2856 | 0 S px 5.6 20.8 47.3 0.0 0.9 3.5
|
|---|
| 2857 | 0 S py 3.2 0.5 10.2 0.0 20.2 23.2
|
|---|
| 2858 | 0 S dz2 0.9 0.2 1.4 0.0 1.0 0.8
|
|---|
| 2859 | 0 S dyz 0.0 0.0 0.0 0.3 0.0 0.0
|
|---|
| 2860 | 0 S dx2y2 1.0 1.4 1.7 0.0 4.1 6.3
|
|---|
| 2861 | 0 S dxy 0.2 1.0 0.0 0.0 0.2 0.7
|
|---|
| 2862 | 0 S f-1 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 2863 | 1 H s 49.9 14.5 0.7 0.0 0.5 0.9
|
|---|
| 2864 | 1 H pz 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 2865 | 1 H px 0.2 0.1 0.0 0.0 0.4 0.6
|
|---|
| 2866 | 1 H py 0.3 0.0 0.0 0.0 0.1 0.5
|
|---|
| 2867 | 1 H dxz 0.0 0.0 0.0 0.4 0.0 0.0
|
|---|
| 2868 | 1 H dx2y2 0.1 0.0 0.0 0.0 0.2 0.1
|
|---|
| 2869 | 2 H s 1.2 0.0 0.6 0.0 1.9 2.7
|
|---|
| 2870 | 2 H pz 0.0 0.0 0.0 0.9 0.0 0.0
|
|---|
| 2871 | 2 H px 0.7 2.8 0.2 0.0 0.1 0.9
|
|---|
| 2872 | 2 H py 0.6 0.2 1.0 0.0 1.6 0.0
|
|---|
| 2873 | 2 H dyz 0.0 0.0 0.0 0.5 0.0 0.0
|
|---|
| 2874 | 2 H dx2y2 0.1 0.0 0.1 0.0 0.0 0.1
|
|---|
| 2875 | 2 H dxy 0.0 0.1 0.1 0.0 0.0 0.0
|
|---|
| 2876 | 3 N s 0.2 0.1 0.2 0.0 4.7 6.5
|
|---|
| 2877 | 3 N pz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 2878 | 3 N px 3.1 0.6 0.2 0.0 17.2 0.2
|
|---|
| 2879 | 3 N py 1.0 10.1 1.9 0.0 0.1 14.1
|
|---|
| 2880 | 3 N dz2 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 2881 | 3 N dxz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 2882 | 3 N dx2y2 0.0 0.1 0.0 0.0 0.2 0.0
|
|---|
| 2883 | 4 H s 0.8 0.1 1.5 0.3 0.9 1.2
|
|---|
| 2884 | 4 H pz 0.1 0.7 0.7 0.0 0.4 0.7
|
|---|
| 2885 | 4 H px 0.2 0.2 0.1 0.4 3.0 0.4
|
|---|
| 2886 | 4 H py 0.0 0.3 0.1 0.8 0.0 1.4
|
|---|
| 2887 | 4 H dz2 0.0 0.0 0.0 0.0 0.2 0.1
|
|---|
| 2888 | 4 H dx2y2 0.0 0.1 0.0 0.0 0.1 0.1
|
|---|
| 2889 | 5 H s 0.8 0.1 1.5 0.3 0.9 1.2
|
|---|
| 2890 | 5 H pz 0.1 0.7 0.7 0.0 0.4 0.7
|
|---|
| 2891 | 5 H px 0.2 0.2 0.1 0.4 3.0 0.4
|
|---|
| 2892 | 5 H py 0.0 0.3 0.1 0.8 0.0 1.4
|
|---|
| 2893 | 5 H dz2 0.0 0.0 0.0 0.0 0.2 0.1
|
|---|
| 2894 | 5 H dx2y2 0.0 0.1 0.0 0.0 0.1 0.1
|
|---|
| 2895 | 6 C s 0.2 1.0 2.5 0.0 16.8 14.3
|
|---|
| 2896 | 6 C pz 0.0 0.0 0.0 25.2 0.0 0.0
|
|---|
| 2897 | 6 C px 3.6 5.5 5.0 0.0 0.1 0.8
|
|---|
| 2898 | 6 C py 13.2 22.9 9.1 0.0 0.5 4.1
|
|---|
| 2899 | 6 C dz2 0.2 1.8 2.0 0.0 0.4 0.4
|
|---|
| 2900 | 6 C dxz 0.0 0.0 0.0 1.5 0.0 0.0
|
|---|
| 2901 | 6 C dyz 0.0 0.0 0.0 1.2 0.0 0.0
|
|---|
| 2902 | 6 C dx2y2 0.4 0.7 0.7 0.0 1.6 0.8
|
|---|
| 2903 | 6 C dxy 0.0 0.2 0.2 0.0 0.2 0.0
|
|---|
| 2904 | 7 H s 3.6 1.2 0.0 0.0 0.7 1.3
|
|---|
| 2905 | 7 H pz 0.0 0.0 0.0 4.3 0.0 0.0
|
|---|
| 2906 | 7 H px 1.8 0.1 0.9 0.0 4.8 0.1
|
|---|
| 2907 | 7 H py 0.0 2.2 0.1 0.0 0.1 1.1
|
|---|
| 2908 | 7 H dxz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 2909 | 8 H s 1.1 2.6 2.2 0.3 1.0 1.1
|
|---|
| 2910 | 8 H pz 0.1 0.9 1.5 0.2 0.1 0.4
|
|---|
| 2911 | 8 H px 0.1 0.1 0.2 0.4 2.0 1.0
|
|---|
| 2912 | 8 H py 0.5 0.5 0.2 0.2 0.3 0.4
|
|---|
| 2913 | 8 H dz2 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 2914 | 8 H dxz 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 2915 | 9 H s 1.1 2.6 2.2 0.3 1.0 1.1
|
|---|
| 2916 | 9 H pz 0.1 0.9 1.5 0.2 0.1 0.4
|
|---|
| 2917 | 9 H px 0.1 0.1 0.2 0.4 2.0 1.0
|
|---|
| 2918 | 9 H py 0.5 0.5 0.2 0.2 0.3 0.4
|
|---|
| 2919 | 9 H dz2 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 2920 | 9 H dxz 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 2921 |
|
|---|
| 2922 | 30 31 32 33 34 35
|
|---|
| 2923 | 0.14212 0.14359 0.15152 0.16458 0.17074 0.18353
|
|---|
| 2924 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 2925 | -------- -------- -------- -------- -------- --------
|
|---|
| 2926 | 0 S s 0.0 0.9 16.3 0.0 7.2 3.0
|
|---|
| 2927 | 0 S pz 26.8 0.0 0.0 2.1 0.0 0.0
|
|---|
| 2928 | 0 S px 0.0 0.1 1.0 0.0 0.4 2.9
|
|---|
| 2929 | 0 S py 0.0 0.7 6.2 0.0 10.0 4.5
|
|---|
| 2930 | 0 S dz2 0.0 0.1 0.1 0.0 2.1 4.5
|
|---|
| 2931 | 0 S dxz 0.5 0.0 0.0 8.5 0.0 0.0
|
|---|
| 2932 | 0 S dx2y2 0.0 0.3 2.5 0.0 0.2 9.0
|
|---|
| 2933 | 0 S dxy 0.0 0.1 1.7 0.0 0.4 1.8
|
|---|
| 2934 | 0 S f-1 0.0 0.0 0.0 0.0 0.1 0.2
|
|---|
| 2935 | 0 S f-3 0.0 0.0 0.1 0.0 0.0 0.2
|
|---|
| 2936 | 1 H s 0.0 2.3 0.1 0.0 6.2 1.6
|
|---|
| 2937 | 1 H pz 0.3 0.0 0.0 3.4 0.0 0.0
|
|---|
| 2938 | 1 H px 0.0 0.1 0.3 0.0 0.0 0.8
|
|---|
| 2939 | 1 H py 0.0 0.5 0.5 0.0 0.1 0.6
|
|---|
| 2940 | 1 H dz2 0.0 0.0 0.2 0.0 0.0 0.4
|
|---|
| 2941 | 1 H dxz 0.3 0.0 0.0 0.0 0.0 0.0
|
|---|
| 2942 | 1 H dx2y2 0.0 0.1 0.4 0.0 0.0 0.7
|
|---|
| 2943 | 1 H dxy 0.0 0.1 0.2 0.0 0.1 0.5
|
|---|
| 2944 | 2 H s 0.0 0.4 4.5 0.0 2.9 3.9
|
|---|
| 2945 | 2 H pz 1.8 0.0 0.0 0.7 0.0 0.0
|
|---|
| 2946 | 2 H px 0.0 0.0 3.0 0.0 0.8 1.5
|
|---|
| 2947 | 2 H py 0.0 1.4 6.7 0.0 2.4 14.5
|
|---|
| 2948 | 2 H dz2 0.0 0.0 0.1 0.0 0.2 0.2
|
|---|
| 2949 | 2 H dxz 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 2950 | 2 H dyz 0.4 0.0 0.0 0.0 0.0 0.0
|
|---|
| 2951 | 2 H dx2y2 0.0 0.0 0.1 0.0 0.0 0.1
|
|---|
| 2952 | 3 N s 0.0 0.4 0.1 0.0 0.1 3.0
|
|---|
| 2953 | 3 N pz 2.4 0.0 0.0 46.3 0.0 0.0
|
|---|
| 2954 | 3 N px 0.0 3.2 6.3 0.0 12.3 5.3
|
|---|
| 2955 | 3 N py 0.0 19.7 5.9 0.0 7.3 5.6
|
|---|
| 2956 | 3 N dz2 0.0 0.2 0.4 0.0 0.3 1.3
|
|---|
| 2957 | 3 N dyz 0.1 0.0 0.0 0.6 0.0 0.0
|
|---|
| 2958 | 3 N dx2y2 0.0 0.6 0.2 0.0 0.9 0.4
|
|---|
| 2959 | 3 N dxy 0.0 0.1 0.3 0.0 0.0 0.1
|
|---|
| 2960 | 4 H s 3.1 1.6 1.7 4.5 0.4 0.7
|
|---|
| 2961 | 4 H pz 0.5 0.4 0.3 5.4 1.2 0.9
|
|---|
| 2962 | 4 H px 0.1 0.6 0.7 0.4 3.6 1.2
|
|---|
| 2963 | 4 H py 1.1 3.6 0.5 2.2 1.0 0.1
|
|---|
| 2964 | 4 H dz2 0.1 0.1 0.1 0.2 0.1 0.0
|
|---|
| 2965 | 4 H dxz 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 2966 | 4 H dyz 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 2967 | 4 H dx2y2 0.0 0.0 0.0 0.0 0.6 0.3
|
|---|
| 2968 | 4 H dxy 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 2969 | 5 H s 3.1 1.6 1.7 4.5 0.4 0.7
|
|---|
| 2970 | 5 H pz 0.5 0.4 0.3 5.4 1.2 0.9
|
|---|
| 2971 | 5 H px 0.1 0.6 0.7 0.4 3.6 1.2
|
|---|
| 2972 | 5 H py 1.1 3.6 0.5 2.2 1.0 0.1
|
|---|
| 2973 | 5 H dz2 0.1 0.1 0.1 0.2 0.1 0.0
|
|---|
| 2974 | 5 H dxz 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 2975 | 5 H dyz 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 2976 | 5 H dx2y2 0.0 0.0 0.0 0.0 0.6 0.3
|
|---|
| 2977 | 5 H dxy 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 2978 | 6 C s 0.0 6.9 3.0 0.0 9.1 0.1
|
|---|
| 2979 | 6 C pz 24.6 0.0 0.0 0.7 0.0 0.0
|
|---|
| 2980 | 6 C px 0.0 9.0 16.7 0.0 1.8 12.6
|
|---|
| 2981 | 6 C py 0.0 13.2 0.8 0.0 1.2 0.0
|
|---|
| 2982 | 6 C dz2 0.0 0.0 0.2 0.0 5.1 0.1
|
|---|
| 2983 | 6 C dxz 0.8 0.0 0.0 0.9 0.0 0.0
|
|---|
| 2984 | 6 C dyz 0.6 0.0 0.0 1.6 0.0 0.0
|
|---|
| 2985 | 6 C dx2y2 0.0 0.4 0.0 0.0 0.0 0.8
|
|---|
| 2986 | 6 C dxy 0.0 0.6 0.4 0.0 0.3 3.3
|
|---|
| 2987 | 7 H s 0.0 7.8 1.9 0.0 2.8 3.3
|
|---|
| 2988 | 7 H pz 7.8 0.0 0.0 2.4 0.0 0.0
|
|---|
| 2989 | 7 H px 0.0 2.3 1.6 0.0 1.1 0.6
|
|---|
| 2990 | 7 H py 0.0 8.5 0.0 0.0 0.2 1.2
|
|---|
| 2991 | 7 H dz2 0.0 0.0 0.1 0.0 0.3 0.0
|
|---|
| 2992 | 7 H dxz 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 2993 | 7 H dyz 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 2994 | 7 H dx2y2 0.0 0.0 0.1 0.0 0.2 0.0
|
|---|
| 2995 | 7 H dxy 0.0 0.0 0.1 0.0 0.0 0.2
|
|---|
| 2996 | 8 H s 9.5 0.7 1.3 0.2 0.9 1.1
|
|---|
| 2997 | 8 H pz 1.6 0.5 1.0 1.5 3.6 0.5
|
|---|
| 2998 | 8 H px 0.3 0.5 2.8 0.7 0.0 0.3
|
|---|
| 2999 | 8 H py 0.1 1.4 0.2 0.5 0.3 0.0
|
|---|
| 3000 | 8 H dz2 0.1 0.0 0.1 0.1 0.0 0.0
|
|---|
| 3001 | 8 H dxz 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 3002 | 8 H dxy 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 3003 | 9 H s 9.5 0.7 1.3 0.2 0.9 1.1
|
|---|
| 3004 | 9 H pz 1.6 0.5 1.0 1.5 3.5 0.5
|
|---|
| 3005 | 9 H px 0.3 0.5 2.8 0.7 0.0 0.3
|
|---|
| 3006 | 9 H py 0.1 1.4 0.2 0.5 0.3 0.0
|
|---|
| 3007 | 9 H dz2 0.1 0.0 0.1 0.1 0.0 0.0
|
|---|
| 3008 | 9 H dxz 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 3009 | 9 H dxy 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 3010 |
|
|---|
| 3011 | 36 37 38 39 40 41
|
|---|
| 3012 | 0.21122 0.21309 0.21606 0.23672 0.25049 0.25269
|
|---|
| 3013 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 3014 | -------- -------- -------- -------- -------- --------
|
|---|
| 3015 | 0 S s 20.5 0.0 5.4 0.0 3.2 6.8
|
|---|
| 3016 | 0 S pz 0.0 0.4 0.0 1.6 0.0 0.0
|
|---|
| 3017 | 0 S px 6.5 0.0 2.3 0.0 4.5 2.7
|
|---|
| 3018 | 0 S py 4.9 0.0 1.9 0.0 0.3 1.7
|
|---|
| 3019 | 0 S dz2 0.1 0.0 1.4 0.0 9.6 26.5
|
|---|
| 3020 | 0 S dxz 0.0 5.3 0.0 7.6 0.0 0.0
|
|---|
| 3021 | 0 S dyz 0.0 3.7 0.0 23.5 0.0 0.0
|
|---|
| 3022 | 0 S dx2y2 7.5 0.0 8.6 0.0 2.7 2.0
|
|---|
| 3023 | 0 S dxy 10.8 0.0 0.4 0.0 9.6 1.8
|
|---|
| 3024 | 0 S f+1 0.0 0.0 0.1 0.0 0.1 0.1
|
|---|
| 3025 | 0 S f+3 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 3026 | 0 S f-3 0.1 0.0 0.3 0.0 0.0 0.0
|
|---|
| 3027 | 1 H s 5.2 0.0 1.4 0.0 1.1 3.4
|
|---|
| 3028 | 1 H pz 0.0 2.3 0.0 2.5 0.0 0.0
|
|---|
| 3029 | 1 H px 3.9 0.0 0.6 0.0 1.0 0.7
|
|---|
| 3030 | 1 H py 3.7 0.0 2.4 0.0 1.3 2.4
|
|---|
| 3031 | 1 H dz2 0.9 0.0 0.1 0.0 0.0 0.8
|
|---|
| 3032 | 1 H dxz 0.0 0.1 0.0 0.2 0.0 0.0
|
|---|
| 3033 | 1 H dyz 0.0 0.3 0.0 1.3 0.0 0.0
|
|---|
| 3034 | 1 H dx2y2 0.4 0.0 0.0 0.0 0.2 0.0
|
|---|
| 3035 | 1 H dxy 0.0 0.0 0.1 0.0 0.0 0.3
|
|---|
| 3036 | 2 H s 3.2 0.0 2.2 0.0 0.1 1.3
|
|---|
| 3037 | 2 H pz 0.0 1.1 0.0 11.1 0.0 0.0
|
|---|
| 3038 | 2 H px 0.5 0.0 0.0 0.0 11.9 4.2
|
|---|
| 3039 | 2 H py 0.1 0.0 2.2 0.0 0.4 3.8
|
|---|
| 3040 | 2 H dz2 0.0 0.0 0.0 0.0 0.5 2.3
|
|---|
| 3041 | 2 H dxz 0.0 0.1 0.0 0.3 0.0 0.0
|
|---|
| 3042 | 2 H dyz 0.0 0.0 0.0 0.8 0.0 0.0
|
|---|
| 3043 | 2 H dx2y2 0.6 0.0 0.7 0.0 0.5 0.1
|
|---|
| 3044 | 2 H dxy 0.7 0.0 0.3 0.0 0.1 0.8
|
|---|
| 3045 | 3 N s 5.0 0.0 10.6 0.0 0.4 0.1
|
|---|
| 3046 | 3 N pz 0.0 2.9 0.0 1.2 0.0 0.0
|
|---|
| 3047 | 3 N px 4.1 0.0 1.9 0.0 3.9 0.9
|
|---|
| 3048 | 3 N py 0.6 0.0 0.5 0.0 0.5 1.0
|
|---|
| 3049 | 3 N dz2 0.5 0.0 3.7 0.0 0.2 0.0
|
|---|
| 3050 | 3 N dxz 0.0 3.8 0.0 2.0 0.0 0.0
|
|---|
| 3051 | 3 N dyz 0.0 0.2 0.0 0.1 0.0 0.0
|
|---|
| 3052 | 3 N dx2y2 0.0 0.0 0.3 0.0 0.4 0.0
|
|---|
| 3053 | 3 N dxy 1.3 0.0 0.3 0.0 0.1 1.6
|
|---|
| 3054 | 3 N f+2 0.0 0.1 0.0 0.1 0.0 0.0
|
|---|
| 3055 | 4 H s 0.7 3.2 4.0 0.8 0.2 0.1
|
|---|
| 3056 | 4 H pz 1.8 5.4 11.4 2.3 0.3 0.0
|
|---|
| 3057 | 4 H px 0.5 6.9 0.5 7.9 1.4 0.0
|
|---|
| 3058 | 4 H py 0.3 0.1 0.2 0.1 0.0 3.9
|
|---|
| 3059 | 4 H dz2 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 3060 | 4 H dxz 0.2 1.2 0.0 1.1 0.4 0.0
|
|---|
| 3061 | 4 H dx2y2 0.0 0.0 0.0 0.0 0.1 0.2
|
|---|
| 3062 | 4 H dxy 0.4 0.0 0.0 0.1 0.1 0.5
|
|---|
| 3063 | 5 H s 0.7 3.1 4.0 0.8 0.2 0.1
|
|---|
| 3064 | 5 H pz 1.8 5.3 11.4 2.3 0.3 0.0
|
|---|
| 3065 | 5 H px 0.5 6.9 0.5 7.9 1.4 0.0
|
|---|
| 3066 | 5 H py 0.3 0.1 0.2 0.1 0.0 3.9
|
|---|
| 3067 | 5 H dz2 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 3068 | 5 H dxz 0.2 1.2 0.0 1.1 0.4 0.0
|
|---|
| 3069 | 5 H dx2y2 0.0 0.0 0.0 0.0 0.1 0.2
|
|---|
| 3070 | 5 H dxy 0.4 0.0 0.0 0.1 0.1 0.5
|
|---|
| 3071 | 6 C s 2.0 0.0 2.2 0.0 1.1 0.1
|
|---|
| 3072 | 6 C pz 0.0 4.5 0.0 1.7 0.0 0.0
|
|---|
| 3073 | 6 C px 0.0 0.0 0.3 0.0 1.0 0.2
|
|---|
| 3074 | 6 C py 1.3 0.0 1.4 0.0 0.2 0.2
|
|---|
| 3075 | 6 C dz2 0.2 0.0 0.1 0.0 2.1 0.6
|
|---|
| 3076 | 6 C dxz 0.0 11.9 0.0 1.4 0.0 0.0
|
|---|
| 3077 | 6 C dyz 0.0 0.4 0.0 0.1 0.0 0.0
|
|---|
| 3078 | 6 C dx2y2 0.2 0.0 0.6 0.0 5.6 0.0
|
|---|
| 3079 | 6 C dxy 0.4 0.0 0.3 0.0 1.2 3.3
|
|---|
| 3080 | 6 C f-1 0.0 0.0 0.2 0.0 0.1 0.1
|
|---|
| 3081 | 6 C f+2 0.0 0.1 0.0 0.2 0.0 0.0
|
|---|
| 3082 | 6 C f-2 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 3083 | 6 C f+3 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 3084 | 7 H s 0.3 0.0 0.1 0.0 1.7 1.7
|
|---|
| 3085 | 7 H pz 0.0 3.0 0.0 0.7 0.0 0.0
|
|---|
| 3086 | 7 H px 0.2 0.0 0.3 0.0 16.5 0.4
|
|---|
| 3087 | 7 H py 0.2 0.0 0.0 0.0 0.1 10.1
|
|---|
| 3088 | 7 H dz2 0.0 0.0 0.0 0.0 0.3 0.3
|
|---|
| 3089 | 7 H dxz 0.0 0.3 0.0 0.0 0.0 0.0
|
|---|
| 3090 | 7 H dyz 0.0 0.1 0.0 0.1 0.0 0.0
|
|---|
| 3091 | 7 H dx2y2 0.0 0.0 0.1 0.0 0.5 0.4
|
|---|
| 3092 | 7 H dxy 0.0 0.0 0.0 0.0 0.5 0.8
|
|---|
| 3093 | 8 H s 0.2 2.9 0.4 0.8 0.2 0.2
|
|---|
| 3094 | 8 H pz 0.3 5.1 1.1 2.2 1.2 0.1
|
|---|
| 3095 | 8 H px 0.5 3.8 1.3 5.0 1.8 0.0
|
|---|
| 3096 | 8 H py 1.9 0.1 3.7 0.4 1.8 2.3
|
|---|
| 3097 | 8 H dz2 0.0 0.2 0.0 0.0 0.1 0.0
|
|---|
| 3098 | 8 H dxz 0.0 0.7 0.1 0.5 0.0 0.1
|
|---|
| 3099 | 8 H dyz 0.0 0.0 0.1 0.1 0.0 0.1
|
|---|
| 3100 | 8 H dx2y2 0.0 0.0 0.0 0.2 0.2 0.1
|
|---|
| 3101 | 8 H dxy 0.0 0.0 0.0 0.0 0.0 0.3
|
|---|
| 3102 | 9 H s 0.2 2.9 0.4 0.8 0.2 0.2
|
|---|
| 3103 | 9 H pz 0.3 5.1 1.1 2.2 1.2 0.1
|
|---|
| 3104 | 9 H px 0.5 3.8 1.3 5.0 1.8 0.0
|
|---|
| 3105 | 9 H py 1.9 0.1 3.8 0.4 1.8 2.3
|
|---|
| 3106 | 9 H dz2 0.0 0.2 0.0 0.0 0.1 0.0
|
|---|
| 3107 | 9 H dxz 0.0 0.7 0.1 0.5 0.0 0.1
|
|---|
| 3108 | 9 H dyz 0.0 0.0 0.1 0.1 0.0 0.1
|
|---|
| 3109 | 9 H dx2y2 0.0 0.0 0.0 0.2 0.2 0.1
|
|---|
| 3110 | 9 H dxy 0.0 0.0 0.0 0.0 0.0 0.3
|
|---|
| 3111 |
|
|---|
| 3112 | 42 43 44 45 46 47
|
|---|
| 3113 | 0.25848 0.27341 0.28182 0.29951 0.31147 0.31935
|
|---|
| 3114 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 3115 | -------- -------- -------- -------- -------- --------
|
|---|
| 3116 | 0 S s 0.0 0.1 0.1 0.0 3.9 0.0
|
|---|
| 3117 | 0 S pz 1.9 0.0 0.0 1.3 0.0 0.8
|
|---|
| 3118 | 0 S px 0.0 0.3 4.0 0.0 2.4 0.0
|
|---|
| 3119 | 0 S py 0.0 1.1 4.2 0.0 0.8 0.0
|
|---|
| 3120 | 0 S dz2 0.0 0.1 5.7 0.0 0.2 0.0
|
|---|
| 3121 | 0 S dxz 0.1 0.0 0.0 0.7 0.0 34.8
|
|---|
| 3122 | 0 S dyz 7.8 0.0 0.0 6.5 0.0 0.1
|
|---|
| 3123 | 0 S dx2y2 0.0 0.5 4.1 0.0 1.4 0.0
|
|---|
| 3124 | 0 S dxy 0.0 1.4 0.5 0.0 1.6 0.0
|
|---|
| 3125 | 0 S f0 0.5 0.0 0.0 0.2 0.0 0.0
|
|---|
| 3126 | 0 S f-1 0.0 0.2 0.0 0.0 0.2 0.0
|
|---|
| 3127 | 0 S f+2 0.2 0.0 0.0 0.5 0.0 0.6
|
|---|
| 3128 | 0 S f-2 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 3129 | 0 S f+3 0.0 0.2 0.8 0.0 0.2 0.0
|
|---|
| 3130 | 0 S f-3 0.0 0.4 0.1 0.0 0.1 0.0
|
|---|
| 3131 | 1 H s 0.0 1.1 5.0 0.0 2.0 0.0
|
|---|
| 3132 | 1 H pz 0.0 0.0 0.0 2.2 0.0 2.7
|
|---|
| 3133 | 1 H px 0.0 0.1 0.7 0.0 0.2 0.0
|
|---|
| 3134 | 1 H py 0.0 2.9 0.7 0.0 0.6 0.0
|
|---|
| 3135 | 1 H dxz 0.1 0.0 0.0 0.0 0.0 0.2
|
|---|
| 3136 | 1 H dyz 0.7 0.0 0.0 0.1 0.0 0.0
|
|---|
| 3137 | 1 H dx2y2 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 3138 | 2 H s 0.0 0.7 0.7 0.0 0.3 0.0
|
|---|
| 3139 | 2 H pz 16.5 0.0 0.0 17.0 0.0 0.3
|
|---|
| 3140 | 2 H px 0.0 2.0 13.1 0.0 8.5 0.0
|
|---|
| 3141 | 2 H py 0.0 2.1 4.4 0.0 1.6 0.0
|
|---|
| 3142 | 2 H dz2 0.0 0.0 1.1 0.0 0.4 0.0
|
|---|
| 3143 | 2 H dxz 0.0 0.0 0.0 0.2 0.0 1.7
|
|---|
| 3144 | 2 H dyz 1.2 0.0 0.0 1.6 0.0 0.4
|
|---|
| 3145 | 2 H dx2y2 0.0 0.1 0.0 0.0 0.3 0.0
|
|---|
| 3146 | 2 H dxy 0.0 0.1 0.6 0.0 1.6 0.0
|
|---|
| 3147 | 3 N s 0.0 0.7 3.5 0.0 3.1 0.0
|
|---|
| 3148 | 3 N pz 0.8 0.0 0.0 0.3 0.0 0.1
|
|---|
| 3149 | 3 N px 0.0 1.6 1.0 0.0 1.1 0.0
|
|---|
| 3150 | 3 N py 0.0 1.3 1.4 0.0 2.3 0.0
|
|---|
| 3151 | 3 N dz2 0.0 0.0 0.0 0.0 0.3 0.0
|
|---|
| 3152 | 3 N dxz 0.5 0.0 0.0 0.4 0.0 0.4
|
|---|
| 3153 | 3 N dyz 2.1 0.0 0.0 1.5 0.0 0.9
|
|---|
| 3154 | 3 N dx2y2 0.0 0.1 0.5 0.0 0.7 0.0
|
|---|
| 3155 | 3 N dxy 0.0 0.1 0.3 0.0 0.1 0.0
|
|---|
| 3156 | 3 N f-1 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 3157 | 3 N f+2 0.1 0.0 0.0 0.0 0.0 0.2
|
|---|
| 3158 | 3 N f-3 0.0 0.0 0.2 0.0 0.1 0.0
|
|---|
| 3159 | 4 H s 0.7 0.1 0.4 0.0 0.1 0.4
|
|---|
| 3160 | 4 H pz 0.1 3.6 1.1 0.5 2.7 1.1
|
|---|
| 3161 | 4 H px 0.5 0.0 0.1 1.5 1.9 5.4
|
|---|
| 3162 | 4 H py 7.7 0.2 2.3 8.7 0.2 3.8
|
|---|
| 3163 | 4 H dz2 0.4 0.2 0.3 0.5 0.6 0.8
|
|---|
| 3164 | 4 H dxz 0.1 0.1 0.1 0.3 0.8 0.5
|
|---|
| 3165 | 4 H dyz 0.7 0.5 0.3 0.8 0.1 0.7
|
|---|
| 3166 | 4 H dx2y2 0.1 0.1 0.0 0.4 0.6 0.4
|
|---|
| 3167 | 4 H dxy 0.0 0.0 0.8 0.0 0.3 0.3
|
|---|
| 3168 | 5 H s 0.7 0.1 0.4 0.0 0.1 0.4
|
|---|
| 3169 | 5 H pz 0.1 3.6 1.0 0.5 2.7 1.1
|
|---|
| 3170 | 5 H px 0.5 0.0 0.1 1.5 1.9 5.4
|
|---|
| 3171 | 5 H py 7.7 0.2 2.3 8.7 0.2 3.8
|
|---|
| 3172 | 5 H dz2 0.4 0.2 0.3 0.5 0.6 0.9
|
|---|
| 3173 | 5 H dxz 0.1 0.1 0.1 0.3 0.8 0.5
|
|---|
| 3174 | 5 H dyz 0.7 0.5 0.3 0.8 0.1 0.7
|
|---|
| 3175 | 5 H dx2y2 0.1 0.1 0.0 0.4 0.6 0.4
|
|---|
| 3176 | 5 H dxy 0.0 0.0 0.8 0.0 0.3 0.3
|
|---|
| 3177 | 6 C s 0.0 1.2 0.0 0.0 2.3 0.0
|
|---|
| 3178 | 6 C pz 0.8 0.0 0.0 0.7 0.0 5.0
|
|---|
| 3179 | 6 C px 0.0 0.6 1.0 0.0 3.8 0.0
|
|---|
| 3180 | 6 C py 0.0 6.6 2.3 0.0 5.9 0.0
|
|---|
| 3181 | 6 C dz2 0.0 12.7 0.6 0.0 2.0 0.0
|
|---|
| 3182 | 6 C dxz 3.6 0.0 0.0 0.5 0.0 1.6
|
|---|
| 3183 | 6 C dyz 6.0 0.0 0.0 4.1 0.0 0.1
|
|---|
| 3184 | 6 C dx2y2 0.0 0.7 8.2 0.0 1.9 0.0
|
|---|
| 3185 | 6 C dxy 0.0 3.7 0.1 0.0 1.5 0.0
|
|---|
| 3186 | 6 C f0 0.0 0.0 0.0 0.2 0.0 0.2
|
|---|
| 3187 | 6 C f+1 0.0 0.2 0.1 0.0 0.3 0.0
|
|---|
| 3188 | 6 C f+2 0.0 0.0 0.0 0.1 0.0 0.2
|
|---|
| 3189 | 6 C f-2 0.2 0.0 0.0 0.2 0.0 0.1
|
|---|
| 3190 | 6 C f+3 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 3191 | 6 C f-3 0.0 0.1 0.2 0.0 0.0 0.0
|
|---|
| 3192 | 7 H s 0.0 0.0 0.3 0.0 2.6 0.0
|
|---|
| 3193 | 7 H pz 0.3 0.0 0.0 18.2 0.0 11.6
|
|---|
| 3194 | 7 H px 0.0 1.9 7.6 0.0 1.0 0.0
|
|---|
| 3195 | 7 H py 0.0 1.2 9.9 0.0 16.8 0.0
|
|---|
| 3196 | 7 H dz2 0.0 0.9 0.1 0.0 1.8 0.0
|
|---|
| 3197 | 7 H dxz 0.2 0.0 0.0 0.6 0.0 3.3
|
|---|
| 3198 | 7 H dyz 0.4 0.0 0.0 2.1 0.0 0.0
|
|---|
| 3199 | 7 H dx2y2 0.0 0.1 1.5 0.0 0.8 0.0
|
|---|
| 3200 | 7 H dxy 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 3201 | 8 H s 0.7 1.3 0.1 0.1 0.7 0.6
|
|---|
| 3202 | 8 H pz 1.4 10.9 0.3 3.3 2.5 0.2
|
|---|
| 3203 | 8 H px 1.8 2.4 0.6 0.7 0.2 2.3
|
|---|
| 3204 | 8 H py 12.3 4.8 0.9 2.1 0.5 0.1
|
|---|
| 3205 | 8 H dz2 0.0 1.3 0.0 0.7 0.3 0.1
|
|---|
| 3206 | 8 H dxz 0.2 0.1 0.0 0.1 0.2 0.3
|
|---|
| 3207 | 8 H dyz 1.1 0.2 0.0 0.1 0.0 0.0
|
|---|
| 3208 | 8 H dx2y2 0.2 0.1 0.3 0.1 0.4 0.1
|
|---|
| 3209 | 8 H dxy 0.2 0.5 0.0 0.1 0.2 0.0
|
|---|
| 3210 | 9 H s 0.7 1.3 0.1 0.1 0.7 0.6
|
|---|
| 3211 | 9 H pz 1.4 10.9 0.3 3.3 2.5 0.2
|
|---|
| 3212 | 9 H px 1.8 2.4 0.6 0.7 0.2 2.3
|
|---|
| 3213 | 9 H py 12.3 4.7 0.9 2.1 0.5 0.1
|
|---|
| 3214 | 9 H dz2 0.0 1.3 0.0 0.7 0.3 0.1
|
|---|
| 3215 | 9 H dxz 0.2 0.1 0.0 0.1 0.2 0.3
|
|---|
| 3216 | 9 H dyz 1.1 0.2 0.0 0.1 0.0 0.0
|
|---|
| 3217 | 9 H dx2y2 0.2 0.1 0.3 0.1 0.4 0.1
|
|---|
| 3218 | 9 H dxy 0.2 0.5 0.0 0.1 0.2 0.0
|
|---|
| 3219 |
|
|---|
| 3220 | 48 49 50 51 52 53
|
|---|
| 3221 | 0.32350 0.33412 0.34484 0.35860 0.37034 0.37615
|
|---|
| 3222 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 3223 | -------- -------- -------- -------- -------- --------
|
|---|
| 3224 | 0 S s 1.2 0.0 3.4 0.3 0.7 0.0
|
|---|
| 3225 | 0 S pz 0.0 0.9 0.0 0.0 0.0 1.9
|
|---|
| 3226 | 0 S px 1.0 0.0 2.7 0.9 0.7 0.0
|
|---|
| 3227 | 0 S py 1.7 0.0 5.0 0.4 1.2 0.0
|
|---|
| 3228 | 0 S dz2 3.0 0.0 15.2 1.2 1.6 0.0
|
|---|
| 3229 | 0 S dxz 0.0 3.4 0.0 0.0 0.0 11.0
|
|---|
| 3230 | 0 S dyz 0.0 0.6 0.0 0.0 0.0 14.3
|
|---|
| 3231 | 0 S dx2y2 2.0 0.0 0.7 0.9 4.0 0.0
|
|---|
| 3232 | 0 S dxy 2.1 0.0 8.1 5.5 0.1 0.0
|
|---|
| 3233 | 0 S f0 0.0 0.1 0.0 0.0 0.0 2.9
|
|---|
| 3234 | 0 S f+1 0.0 0.0 0.0 0.7 0.3 0.0
|
|---|
| 3235 | 0 S f-1 0.0 0.0 1.1 0.0 0.0 0.0
|
|---|
| 3236 | 0 S f+2 0.0 0.0 0.0 0.0 0.0 1.0
|
|---|
| 3237 | 0 S f+3 0.0 0.0 0.0 0.6 0.3 0.0
|
|---|
| 3238 | 1 H s 1.1 0.0 3.7 0.6 0.4 0.0
|
|---|
| 3239 | 1 H pz 0.0 2.8 0.0 0.0 0.0 1.1
|
|---|
| 3240 | 1 H px 1.6 0.0 0.0 0.2 0.1 0.0
|
|---|
| 3241 | 1 H py 1.4 0.0 2.3 2.1 0.3 0.0
|
|---|
| 3242 | 1 H dz2 0.0 0.0 1.7 0.0 0.1 0.0
|
|---|
| 3243 | 1 H dxz 0.0 0.3 0.0 0.0 0.0 0.3
|
|---|
| 3244 | 1 H dyz 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 3245 | 1 H dx2y2 0.9 0.0 0.1 0.3 0.2 0.0
|
|---|
| 3246 | 1 H dxy 0.4 0.0 0.6 0.2 0.3 0.0
|
|---|
| 3247 | 2 H s 1.6 0.0 1.8 0.3 0.9 0.0
|
|---|
| 3248 | 2 H pz 0.0 1.7 0.0 0.0 0.0 16.8
|
|---|
| 3249 | 2 H px 0.6 0.0 2.3 7.3 2.9 0.0
|
|---|
| 3250 | 2 H py 12.3 0.0 10.5 0.2 8.5 0.0
|
|---|
| 3251 | 2 H dz2 0.4 0.0 0.6 0.1 0.2 0.0
|
|---|
| 3252 | 2 H dxz 0.0 0.2 0.0 0.0 0.0 1.1
|
|---|
| 3253 | 2 H dyz 0.0 0.5 0.0 0.0 0.0 4.4
|
|---|
| 3254 | 2 H dx2y2 1.2 0.0 0.8 0.1 1.9 0.0
|
|---|
| 3255 | 2 H dxy 0.2 0.0 0.5 2.2 0.6 0.0
|
|---|
| 3256 | 3 N s 2.2 0.0 7.6 2.7 4.2 0.0
|
|---|
| 3257 | 3 N pz 0.0 2.7 0.0 0.0 0.0 5.8
|
|---|
| 3258 | 3 N px 4.6 0.0 0.6 1.1 5.1 0.0
|
|---|
| 3259 | 3 N py 0.7 0.0 1.1 6.9 5.3 0.0
|
|---|
| 3260 | 3 N dz2 2.5 0.0 0.0 2.6 0.8 0.0
|
|---|
| 3261 | 3 N dxz 0.0 0.6 0.0 0.0 0.0 0.5
|
|---|
| 3262 | 3 N dyz 0.0 2.4 0.0 0.0 0.0 0.8
|
|---|
| 3263 | 3 N dx2y2 0.3 0.0 0.6 2.5 0.2 0.0
|
|---|
| 3264 | 3 N dxy 0.1 0.0 0.5 0.7 1.6 0.0
|
|---|
| 3265 | 3 N f0 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 3266 | 3 N f-1 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 3267 | 3 N f-2 0.0 0.3 0.0 0.0 0.0 0.1
|
|---|
| 3268 | 4 H s 0.2 0.7 0.9 0.5 4.4 0.8
|
|---|
| 3269 | 4 H pz 1.7 0.0 0.2 2.6 0.6 0.3
|
|---|
| 3270 | 4 H px 1.9 3.8 1.1 0.0 1.5 1.9
|
|---|
| 3271 | 4 H py 0.6 1.8 0.0 4.6 6.9 0.3
|
|---|
| 3272 | 4 H dz2 1.0 0.3 0.1 1.1 0.1 0.0
|
|---|
| 3273 | 4 H dxz 0.0 0.4 0.3 1.2 0.4 0.3
|
|---|
| 3274 | 4 H dyz 0.0 0.8 0.1 0.0 0.2 0.1
|
|---|
| 3275 | 4 H dx2y2 0.2 0.2 0.0 0.1 0.4 0.1
|
|---|
| 3276 | 4 H dxy 0.0 0.2 0.4 0.1 0.9 0.4
|
|---|
| 3277 | 5 H s 0.2 0.7 0.9 0.5 4.4 0.8
|
|---|
| 3278 | 5 H pz 1.6 0.0 0.2 2.6 0.6 0.3
|
|---|
| 3279 | 5 H px 1.9 3.8 1.1 0.0 1.5 1.9
|
|---|
| 3280 | 5 H py 0.6 1.8 0.0 4.6 6.9 0.3
|
|---|
| 3281 | 5 H dz2 1.0 0.3 0.1 1.1 0.1 0.0
|
|---|
| 3282 | 5 H dxz 0.0 0.4 0.3 1.2 0.4 0.3
|
|---|
| 3283 | 5 H dyz 0.0 0.8 0.1 0.0 0.2 0.1
|
|---|
| 3284 | 5 H dx2y2 0.2 0.2 0.0 0.1 0.4 0.1
|
|---|
| 3285 | 5 H dxy 0.0 0.2 0.4 0.1 0.9 0.4
|
|---|
| 3286 | 6 C s 0.3 0.0 0.1 6.0 0.9 0.0
|
|---|
| 3287 | 6 C pz 0.0 13.1 0.0 0.0 0.0 0.5
|
|---|
| 3288 | 6 C px 10.7 0.0 5.4 0.8 1.2 0.0
|
|---|
| 3289 | 6 C py 0.3 0.0 0.3 0.9 3.3 0.0
|
|---|
| 3290 | 6 C dz2 1.5 0.0 1.5 0.3 0.1 0.0
|
|---|
| 3291 | 6 C dxz 0.0 3.8 0.0 0.0 0.0 1.1
|
|---|
| 3292 | 6 C dyz 0.0 3.3 0.0 0.0 0.0 0.1
|
|---|
| 3293 | 6 C dx2y2 0.1 0.0 2.7 0.8 2.1 0.0
|
|---|
| 3294 | 6 C dxy 0.0 0.0 1.4 0.6 0.3 0.0
|
|---|
| 3295 | 6 C f0 0.0 0.1 0.0 0.0 0.0 0.2
|
|---|
| 3296 | 6 C f-1 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 3297 | 6 C f+2 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 3298 | 6 C f-2 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 3299 | 6 C f+3 0.0 0.0 0.0 0.1 0.2 0.0
|
|---|
| 3300 | 6 C f-3 0.1 0.0 0.0 0.0 0.1 0.0
|
|---|
| 3301 | 7 H s 1.5 0.0 1.0 5.5 0.7 0.0
|
|---|
| 3302 | 7 H pz 0.0 3.6 0.0 0.0 0.0 5.8
|
|---|
| 3303 | 7 H px 19.9 0.0 0.5 5.0 0.4 0.0
|
|---|
| 3304 | 7 H py 1.3 0.0 2.2 1.6 1.8 0.0
|
|---|
| 3305 | 7 H dz2 0.1 0.0 0.2 0.0 0.5 0.0
|
|---|
| 3306 | 7 H dxz 0.0 0.2 0.0 0.0 0.0 3.5
|
|---|
| 3307 | 7 H dyz 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 3308 | 7 H dx2y2 1.0 0.0 0.3 0.6 0.2 0.0
|
|---|
| 3309 | 7 H dxy 1.9 0.0 1.3 0.4 0.5 0.0
|
|---|
| 3310 | 8 H s 0.4 2.3 0.2 3.7 0.2 0.5
|
|---|
| 3311 | 8 H pz 0.0 12.2 0.2 1.3 0.0 1.1
|
|---|
| 3312 | 8 H px 2.0 1.9 0.6 2.0 2.7 5.5
|
|---|
| 3313 | 8 H py 0.0 1.6 0.2 0.2 1.5 0.0
|
|---|
| 3314 | 8 H dz2 0.3 1.7 0.0 0.4 0.1 0.7
|
|---|
| 3315 | 8 H dxz 0.1 0.7 0.5 0.0 0.3 0.3
|
|---|
| 3316 | 8 H dyz 0.1 0.5 0.2 0.1 1.1 0.1
|
|---|
| 3317 | 8 H dx2y2 0.2 0.0 0.6 0.0 0.5 0.6
|
|---|
| 3318 | 8 H dxy 0.3 0.0 0.0 0.1 0.4 0.1
|
|---|
| 3319 | 9 H s 0.4 2.3 0.2 3.7 0.2 0.5
|
|---|
| 3320 | 9 H pz 0.0 12.2 0.2 1.3 0.0 1.1
|
|---|
| 3321 | 9 H px 2.0 1.9 0.6 2.0 2.7 5.5
|
|---|
| 3322 | 9 H py 0.0 1.6 0.2 0.2 1.5 0.0
|
|---|
| 3323 | 9 H dz2 0.3 1.7 0.0 0.4 0.1 0.7
|
|---|
| 3324 | 9 H dxz 0.1 0.7 0.5 0.0 0.3 0.3
|
|---|
| 3325 | 9 H dyz 0.1 0.5 0.2 0.1 1.1 0.1
|
|---|
| 3326 | 9 H dx2y2 0.2 0.0 0.6 0.0 0.5 0.6
|
|---|
| 3327 | 9 H dxy 0.3 0.0 0.0 0.1 0.4 0.1
|
|---|
| 3328 |
|
|---|
| 3329 | 54 55 56 57 58 59
|
|---|
| 3330 | 0.38033 0.38381 0.38552 0.39718 0.40031 0.41051
|
|---|
| 3331 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 3332 | -------- -------- -------- -------- -------- --------
|
|---|
| 3333 | 0 S s 1.0 0.0 0.3 0.0 1.4 0.7
|
|---|
| 3334 | 0 S pz 0.0 0.6 0.0 0.1 0.0 0.0
|
|---|
| 3335 | 0 S px 0.4 0.0 0.6 0.0 2.2 2.2
|
|---|
| 3336 | 0 S py 0.8 0.0 0.3 0.0 1.8 6.9
|
|---|
| 3337 | 0 S dz2 3.5 0.0 0.1 0.0 1.4 0.3
|
|---|
| 3338 | 0 S dxz 0.0 1.9 0.0 0.7 0.0 0.0
|
|---|
| 3339 | 0 S dyz 0.0 1.8 0.0 0.7 0.0 0.0
|
|---|
| 3340 | 0 S dx2y2 0.7 0.0 1.2 0.0 3.7 8.4
|
|---|
| 3341 | 0 S dxy 0.6 0.0 1.6 0.0 8.5 5.4
|
|---|
| 3342 | 0 S f0 0.0 1.4 0.0 0.0 0.0 0.0
|
|---|
| 3343 | 0 S f+1 0.0 0.0 0.1 0.0 1.9 0.0
|
|---|
| 3344 | 0 S f-1 0.1 0.0 0.2 0.0 0.0 1.2
|
|---|
| 3345 | 0 S f+2 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 3346 | 0 S f-2 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 3347 | 0 S f+3 0.0 0.0 0.9 0.0 0.0 0.6
|
|---|
| 3348 | 0 S f-3 0.2 0.0 0.0 0.0 1.5 0.7
|
|---|
| 3349 | 1 H s 0.3 0.0 0.2 0.0 2.3 1.9
|
|---|
| 3350 | 1 H pz 0.0 3.9 0.0 0.7 0.0 0.0
|
|---|
| 3351 | 1 H px 1.6 0.0 0.1 0.0 4.0 0.4
|
|---|
| 3352 | 1 H py 0.5 0.0 0.0 0.0 6.6 3.1
|
|---|
| 3353 | 1 H dz2 0.2 0.0 0.0 0.0 0.1 0.4
|
|---|
| 3354 | 1 H dxz 0.0 0.7 0.0 0.1 0.0 0.0
|
|---|
| 3355 | 1 H dyz 0.0 0.3 0.0 0.0 0.0 0.0
|
|---|
| 3356 | 1 H dx2y2 0.0 0.0 0.2 0.0 0.6 0.1
|
|---|
| 3357 | 1 H dxy 0.6 0.0 0.0 0.0 2.6 0.6
|
|---|
| 3358 | 2 H s 0.1 0.0 0.1 0.0 1.9 17.0
|
|---|
| 3359 | 2 H pz 0.0 3.5 0.0 1.3 0.0 0.0
|
|---|
| 3360 | 2 H px 0.3 0.0 6.4 0.0 2.1 1.6
|
|---|
| 3361 | 2 H py 1.7 0.0 0.5 0.0 1.0 15.6
|
|---|
| 3362 | 2 H dz2 0.1 0.0 0.2 0.0 0.0 0.9
|
|---|
| 3363 | 2 H dxz 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 3364 | 2 H dyz 0.0 1.1 0.0 0.4 0.0 0.0
|
|---|
| 3365 | 2 H dx2y2 0.3 0.0 0.1 0.0 0.5 2.6
|
|---|
| 3366 | 2 H dxy 0.1 0.0 2.2 0.0 0.6 0.9
|
|---|
| 3367 | 3 N s 1.5 0.0 0.8 0.0 1.0 2.0
|
|---|
| 3368 | 3 N pz 0.0 18.9 0.0 0.3 0.0 0.0
|
|---|
| 3369 | 3 N px 7.5 0.0 3.7 0.0 2.9 0.2
|
|---|
| 3370 | 3 N py 1.8 0.0 0.4 0.0 3.8 0.0
|
|---|
| 3371 | 3 N dz2 2.1 0.0 0.0 0.0 0.1 0.0
|
|---|
| 3372 | 3 N dxz 0.0 0.5 0.0 0.6 0.0 0.0
|
|---|
| 3373 | 3 N dyz 0.0 1.8 0.0 0.1 0.0 0.0
|
|---|
| 3374 | 3 N dx2y2 6.7 0.0 0.2 0.0 1.2 0.0
|
|---|
| 3375 | 3 N dxy 0.1 0.0 0.2 0.0 0.2 0.4
|
|---|
| 3376 | 3 N f0 0.0 0.2 0.0 0.1 0.0 0.0
|
|---|
| 3377 | 3 N f+1 0.2 0.0 0.0 0.0 0.1 0.0
|
|---|
| 3378 | 3 N f-1 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 3379 | 3 N f-2 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 3380 | 3 N f+3 0.1 0.0 0.0 0.0 0.0 0.0
|
|---|
| 3381 | 4 H s 0.2 2.4 1.5 0.4 0.2 0.3
|
|---|
| 3382 | 4 H pz 0.6 6.7 2.0 9.1 0.5 0.8
|
|---|
| 3383 | 4 H px 4.2 1.9 0.3 2.8 1.3 0.2
|
|---|
| 3384 | 4 H py 2.7 0.7 0.0 8.6 0.3 0.2
|
|---|
| 3385 | 4 H dz2 0.1 0.8 0.6 4.2 0.0 0.2
|
|---|
| 3386 | 4 H dxz 0.1 0.1 0.1 0.1 0.0 0.4
|
|---|
| 3387 | 4 H dyz 0.3 0.2 0.0 0.2 0.8 0.4
|
|---|
| 3388 | 4 H dx2y2 1.3 0.1 0.0 0.2 0.8 0.0
|
|---|
| 3389 | 4 H dxy 0.0 0.1 0.2 0.8 0.0 0.1
|
|---|
| 3390 | 5 H s 0.2 2.4 1.6 0.4 0.2 0.3
|
|---|
| 3391 | 5 H pz 0.6 6.7 1.9 9.0 0.5 0.8
|
|---|
| 3392 | 5 H px 4.2 1.9 0.3 2.8 1.3 0.2
|
|---|
| 3393 | 5 H py 2.7 0.7 0.0 8.6 0.3 0.2
|
|---|
| 3394 | 5 H dz2 0.1 0.8 0.6 4.2 0.0 0.2
|
|---|
| 3395 | 5 H dxz 0.1 0.1 0.1 0.1 0.0 0.4
|
|---|
| 3396 | 5 H dyz 0.3 0.2 0.0 0.2 0.8 0.4
|
|---|
| 3397 | 5 H dx2y2 1.3 0.1 0.0 0.2 0.8 0.0
|
|---|
| 3398 | 5 H dxy 0.0 0.1 0.2 0.8 0.0 0.1
|
|---|
| 3399 | 6 C s 10.3 0.0 9.0 0.0 1.0 0.8
|
|---|
| 3400 | 6 C pz 0.0 4.0 0.0 0.5 0.0 0.0
|
|---|
| 3401 | 6 C px 5.1 0.0 0.7 0.0 1.8 0.4
|
|---|
| 3402 | 6 C py 0.2 0.0 3.2 0.0 1.5 0.4
|
|---|
| 3403 | 6 C dz2 2.3 0.0 0.2 0.0 3.4 0.4
|
|---|
| 3404 | 6 C dxz 0.0 0.3 0.0 1.9 0.0 0.0
|
|---|
| 3405 | 6 C dyz 0.0 1.5 0.0 0.2 0.0 0.0
|
|---|
| 3406 | 6 C dx2y2 0.4 0.0 0.3 0.0 0.1 0.9
|
|---|
| 3407 | 6 C dxy 0.5 0.0 0.2 0.0 1.0 0.0
|
|---|
| 3408 | 6 C f0 0.0 0.2 0.0 0.3 0.0 0.0
|
|---|
| 3409 | 6 C f+1 0.3 0.0 0.0 0.0 0.2 0.0
|
|---|
| 3410 | 6 C f-1 0.1 0.0 0.2 0.0 0.0 0.0
|
|---|
| 3411 | 6 C f+2 0.0 0.3 0.0 0.0 0.0 0.0
|
|---|
| 3412 | 6 C f-2 0.0 0.3 0.0 0.6 0.0 0.0
|
|---|
| 3413 | 6 C f+3 0.1 0.0 0.2 0.0 0.0 0.0
|
|---|
| 3414 | 6 C f-3 0.2 0.0 0.1 0.0 0.2 0.0
|
|---|
| 3415 | 7 H s 0.8 0.0 10.5 0.0 0.9 0.4
|
|---|
| 3416 | 7 H pz 0.0 5.5 0.0 0.4 0.0 0.0
|
|---|
| 3417 | 7 H px 0.9 0.0 1.9 0.0 1.6 3.7
|
|---|
| 3418 | 7 H py 2.5 0.0 3.3 0.0 2.4 1.2
|
|---|
| 3419 | 7 H dz2 0.1 0.0 1.1 0.0 2.5 0.2
|
|---|
| 3420 | 7 H dxz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 3421 | 7 H dyz 0.0 0.7 0.0 0.1 0.0 0.0
|
|---|
| 3422 | 7 H dx2y2 0.0 0.0 0.3 0.0 1.5 1.0
|
|---|
| 3423 | 7 H dxy 1.2 0.0 1.2 0.0 0.9 0.2
|
|---|
| 3424 | 8 H s 3.4 2.9 2.2 0.2 0.6 0.3
|
|---|
| 3425 | 8 H pz 3.6 1.0 1.6 6.0 3.3 2.1
|
|---|
| 3426 | 8 H px 2.8 2.2 4.2 1.2 1.8 0.3
|
|---|
| 3427 | 8 H py 0.2 4.3 8.2 7.1 0.3 1.1
|
|---|
| 3428 | 8 H dz2 0.2 0.1 0.1 2.5 0.2 0.1
|
|---|
| 3429 | 8 H dxz 0.3 0.1 0.6 0.0 2.5 0.4
|
|---|
| 3430 | 8 H dyz 0.1 0.8 1.1 0.2 0.1 0.4
|
|---|
| 3431 | 8 H dx2y2 0.0 0.1 0.8 0.5 0.5 0.7
|
|---|
| 3432 | 8 H dxy 0.6 0.9 0.0 1.0 0.0 0.1
|
|---|
| 3433 | 9 H s 3.4 2.8 2.2 0.2 0.6 0.3
|
|---|
| 3434 | 9 H pz 3.6 1.0 1.6 6.0 3.3 2.1
|
|---|
| 3435 | 9 H px 2.8 2.2 4.2 1.2 1.8 0.3
|
|---|
| 3436 | 9 H py 0.2 4.3 8.1 7.1 0.3 1.1
|
|---|
| 3437 | 9 H dz2 0.2 0.1 0.1 2.5 0.2 0.1
|
|---|
| 3438 | 9 H dxz 0.3 0.1 0.6 0.0 2.5 0.4
|
|---|
| 3439 | 9 H dyz 0.1 0.8 1.1 0.2 0.1 0.4
|
|---|
| 3440 | 9 H dx2y2 0.0 0.1 0.8 0.5 0.5 0.7
|
|---|
| 3441 | 9 H dxy 0.6 0.9 0.0 1.0 0.0 0.1
|
|---|
| 3442 |
|
|---|
| 3443 | 60 61 62 63 64 65
|
|---|
| 3444 | 0.42837 0.43023 0.43453 0.44768 0.45085 0.45686
|
|---|
| 3445 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 3446 | -------- -------- -------- -------- -------- --------
|
|---|
| 3447 | 0 S s 0.5 0.0 7.2 0.0 0.1 0.0
|
|---|
| 3448 | 0 S pz 0.0 1.2 0.0 2.1 0.0 0.0
|
|---|
| 3449 | 0 S px 1.3 0.0 4.5 0.0 0.7 0.0
|
|---|
| 3450 | 0 S py 0.1 0.0 0.7 0.0 0.2 0.0
|
|---|
| 3451 | 0 S dz2 0.5 0.0 5.4 0.0 0.3 0.0
|
|---|
| 3452 | 0 S dxz 0.0 10.6 0.0 6.6 0.0 0.2
|
|---|
| 3453 | 0 S dyz 0.0 17.6 0.0 1.0 0.0 7.2
|
|---|
| 3454 | 0 S dx2y2 7.0 0.0 5.8 0.0 0.2 0.0
|
|---|
| 3455 | 0 S dxy 0.5 0.0 10.2 0.0 1.0 0.0
|
|---|
| 3456 | 0 S f0 0.0 0.1 0.0 2.0 0.0 0.1
|
|---|
| 3457 | 0 S f+1 0.1 0.0 0.7 0.0 0.1 0.0
|
|---|
| 3458 | 0 S f-1 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 3459 | 0 S f+2 0.0 3.6 0.0 4.9 0.0 0.2
|
|---|
| 3460 | 0 S f-2 0.0 0.8 0.0 1.0 0.0 0.1
|
|---|
| 3461 | 0 S f+3 1.2 0.0 3.5 0.0 0.0 0.0
|
|---|
| 3462 | 0 S f-3 2.9 0.0 1.0 0.0 0.1 0.0
|
|---|
| 3463 | 1 H s 0.4 0.0 10.0 0.0 0.4 0.0
|
|---|
| 3464 | 1 H pz 0.0 2.0 0.0 27.8 0.0 0.3
|
|---|
| 3465 | 1 H px 2.0 0.0 8.0 0.0 0.3 0.0
|
|---|
| 3466 | 1 H py 11.1 0.0 3.4 0.0 1.1 0.0
|
|---|
| 3467 | 1 H dz2 0.4 0.0 2.4 0.0 0.0 0.0
|
|---|
| 3468 | 1 H dxz 0.0 1.2 0.0 4.8 0.0 0.2
|
|---|
| 3469 | 1 H dyz 0.0 0.0 0.0 0.9 0.0 1.9
|
|---|
| 3470 | 1 H dx2y2 0.0 0.0 1.0 0.0 0.1 0.0
|
|---|
| 3471 | 1 H dxy 1.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 3472 | 2 H s 0.9 0.0 2.6 0.0 1.5 0.0
|
|---|
| 3473 | 2 H pz 0.0 5.3 0.0 0.5 0.0 3.5
|
|---|
| 3474 | 2 H px 5.0 0.0 0.3 0.0 0.6 0.0
|
|---|
| 3475 | 2 H py 0.7 0.0 4.0 0.0 0.5 0.0
|
|---|
| 3476 | 2 H dz2 0.2 0.0 1.1 0.0 0.0 0.0
|
|---|
| 3477 | 2 H dxz 0.0 1.0 0.0 0.3 0.0 0.0
|
|---|
| 3478 | 2 H dyz 0.0 2.3 0.0 0.0 0.0 1.8
|
|---|
| 3479 | 2 H dx2y2 1.1 0.0 0.1 0.0 0.5 0.0
|
|---|
| 3480 | 2 H dxy 2.0 0.0 0.3 0.0 0.2 0.0
|
|---|
| 3481 | 3 N s 1.1 0.0 3.2 0.0 3.6 0.0
|
|---|
| 3482 | 3 N pz 0.0 1.0 0.0 0.2 0.0 6.3
|
|---|
| 3483 | 3 N px 1.1 0.0 1.2 0.0 5.2 0.0
|
|---|
| 3484 | 3 N py 1.9 0.0 0.3 0.0 0.1 0.0
|
|---|
| 3485 | 3 N dz2 1.1 0.0 0.0 0.0 2.6 0.0
|
|---|
| 3486 | 3 N dxz 0.0 2.4 0.0 4.1 0.0 2.1
|
|---|
| 3487 | 3 N dyz 0.0 0.2 0.0 0.4 0.0 0.8
|
|---|
| 3488 | 3 N dx2y2 0.1 0.0 3.6 0.0 0.0 0.0
|
|---|
| 3489 | 3 N dxy 2.2 0.0 1.6 0.0 0.3 0.0
|
|---|
| 3490 | 3 N f+2 0.0 0.1 0.0 0.0 0.0 0.3
|
|---|
| 3491 | 3 N f-2 0.0 0.1 0.0 0.6 0.0 0.1
|
|---|
| 3492 | 3 N f+3 0.3 0.0 0.1 0.0 0.1 0.0
|
|---|
| 3493 | 3 N f-3 0.0 0.0 0.3 0.0 0.1 0.0
|
|---|
| 3494 | 4 H s 0.8 0.1 0.1 1.3 1.3 1.4
|
|---|
| 3495 | 4 H pz 1.0 0.5 0.2 0.4 7.8 0.7
|
|---|
| 3496 | 4 H px 3.2 1.1 0.1 2.2 0.8 3.4
|
|---|
| 3497 | 4 H py 2.1 0.3 1.2 0.4 1.1 0.6
|
|---|
| 3498 | 4 H dz2 0.1 0.4 0.0 1.3 0.3 0.0
|
|---|
| 3499 | 4 H dxz 1.5 0.0 0.2 0.0 0.1 0.1
|
|---|
| 3500 | 4 H dyz 0.0 0.0 0.3 0.9 1.7 0.0
|
|---|
| 3501 | 4 H dx2y2 1.3 1.4 0.0 0.3 0.3 1.5
|
|---|
| 3502 | 4 H dxy 0.7 0.0 0.3 0.3 0.3 0.5
|
|---|
| 3503 | 5 H s 0.8 0.1 0.1 1.3 1.3 1.4
|
|---|
| 3504 | 5 H pz 1.0 0.5 0.2 0.4 7.8 0.7
|
|---|
| 3505 | 5 H px 3.2 1.1 0.1 2.2 0.8 3.4
|
|---|
| 3506 | 5 H py 2.1 0.3 1.1 0.4 1.1 0.6
|
|---|
| 3507 | 5 H dz2 0.1 0.4 0.0 1.3 0.3 0.0
|
|---|
| 3508 | 5 H dxz 1.5 0.0 0.2 0.0 0.1 0.2
|
|---|
| 3509 | 5 H dyz 0.0 0.0 0.3 0.9 1.8 0.0
|
|---|
| 3510 | 5 H dx2y2 1.3 1.4 0.0 0.3 0.3 1.5
|
|---|
| 3511 | 5 H dxy 0.7 0.0 0.3 0.3 0.3 0.5
|
|---|
| 3512 | 6 C s 3.2 0.0 0.7 0.0 0.1 0.0
|
|---|
| 3513 | 6 C pz 0.0 2.1 0.0 0.9 0.0 3.3
|
|---|
| 3514 | 6 C px 0.3 0.0 0.5 0.0 2.3 0.0
|
|---|
| 3515 | 6 C py 0.7 0.0 1.2 0.0 0.4 0.0
|
|---|
| 3516 | 6 C dz2 0.0 0.0 0.0 0.0 3.0 0.0
|
|---|
| 3517 | 6 C dxz 0.0 6.4 0.0 2.6 0.0 9.9
|
|---|
| 3518 | 6 C dyz 0.0 1.1 0.0 0.9 0.0 6.4
|
|---|
| 3519 | 6 C dx2y2 1.0 0.0 0.8 0.0 1.2 0.0
|
|---|
| 3520 | 6 C dxy 1.0 0.0 0.1 0.0 12.9 0.0
|
|---|
| 3521 | 6 C f+1 0.0 0.0 0.0 0.0 0.3 0.0
|
|---|
| 3522 | 6 C f-1 0.1 0.0 0.0 0.0 0.3 0.0
|
|---|
| 3523 | 6 C f+2 0.0 0.1 0.0 0.1 0.0 0.4
|
|---|
| 3524 | 6 C f-2 0.0 0.0 0.0 0.3 0.0 0.2
|
|---|
| 3525 | 6 C f+3 0.0 0.0 0.3 0.0 0.7 0.0
|
|---|
| 3526 | 6 C f-3 0.0 0.0 0.1 0.0 0.1 0.0
|
|---|
| 3527 | 7 H s 0.5 0.0 0.4 0.0 1.1 0.0
|
|---|
| 3528 | 7 H pz 0.0 12.1 0.0 4.6 0.0 1.3
|
|---|
| 3529 | 7 H px 0.3 0.0 2.6 0.0 2.4 0.0
|
|---|
| 3530 | 7 H py 3.2 0.0 1.1 0.0 3.8 0.0
|
|---|
| 3531 | 7 H dz2 0.3 0.0 0.1 0.0 0.1 0.0
|
|---|
| 3532 | 7 H dxz 0.0 2.6 0.0 0.3 0.0 1.7
|
|---|
| 3533 | 7 H dyz 0.0 1.8 0.0 3.7 0.0 3.4
|
|---|
| 3534 | 7 H dx2y2 0.5 0.0 1.1 0.0 0.5 0.0
|
|---|
| 3535 | 7 H dxy 0.7 0.0 0.1 0.0 0.1 0.0
|
|---|
| 3536 | 8 H s 1.6 1.7 1.0 1.7 0.4 0.8
|
|---|
| 3537 | 8 H pz 3.3 0.5 0.0 0.4 2.6 1.2
|
|---|
| 3538 | 8 H px 1.3 2.2 0.0 1.0 0.9 10.9
|
|---|
| 3539 | 8 H py 0.2 1.9 0.2 3.4 2.4 0.1
|
|---|
| 3540 | 8 H dz2 0.4 0.1 0.0 0.0 0.1 0.0
|
|---|
| 3541 | 8 H dxz 1.1 1.3 0.0 0.6 0.0 0.3
|
|---|
| 3542 | 8 H dyz 1.3 0.3 0.1 0.1 3.5 0.0
|
|---|
| 3543 | 8 H dx2y2 0.6 0.3 0.4 0.4 0.0 1.4
|
|---|
| 3544 | 8 H dxy 0.1 0.0 0.0 0.1 1.5 1.2
|
|---|
| 3545 | 9 H s 1.6 1.7 1.0 1.7 0.4 0.8
|
|---|
| 3546 | 9 H pz 3.3 0.5 0.0 0.4 2.6 1.2
|
|---|
| 3547 | 9 H px 1.3 2.2 0.0 1.0 0.9 10.9
|
|---|
| 3548 | 9 H py 0.2 1.8 0.2 3.4 2.4 0.1
|
|---|
| 3549 | 9 H dz2 0.4 0.1 0.0 0.0 0.1 0.0
|
|---|
| 3550 | 9 H dxz 1.1 1.3 0.0 0.6 0.0 0.3
|
|---|
| 3551 | 9 H dyz 1.3 0.3 0.1 0.1 3.5 0.0
|
|---|
| 3552 | 9 H dx2y2 0.6 0.3 0.4 0.4 0.0 1.4
|
|---|
| 3553 | 9 H dxy 0.1 0.0 0.0 0.1 1.5 1.2
|
|---|
| 3554 |
|
|---|
| 3555 | 66 67 68 69 70 71
|
|---|
| 3556 | 0.46758 0.46861 0.48476 0.50048 0.50378 0.50644
|
|---|
| 3557 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 3558 | -------- -------- -------- -------- -------- --------
|
|---|
| 3559 | 0 S s 0.0 0.7 1.4 0.5 0.0 3.5
|
|---|
| 3560 | 0 S pz 0.2 0.0 0.0 0.0 0.4 0.0
|
|---|
| 3561 | 0 S px 0.0 0.4 0.2 0.9 0.0 1.0
|
|---|
| 3562 | 0 S py 0.0 1.1 0.3 0.1 0.0 0.2
|
|---|
| 3563 | 0 S dz2 0.0 0.4 0.1 1.7 0.0 2.6
|
|---|
| 3564 | 0 S dxz 2.5 0.0 0.0 0.0 0.4 0.0
|
|---|
| 3565 | 0 S dyz 0.6 0.0 0.0 0.0 0.9 0.0
|
|---|
| 3566 | 0 S dx2y2 0.0 1.8 0.7 1.3 0.0 2.6
|
|---|
| 3567 | 0 S dxy 0.0 0.3 6.4 2.0 0.0 5.3
|
|---|
| 3568 | 0 S f+1 0.0 0.7 0.0 3.0 0.0 0.1
|
|---|
| 3569 | 0 S f-1 0.0 0.1 1.2 0.4 0.0 0.6
|
|---|
| 3570 | 0 S f+2 0.0 0.0 0.0 0.0 0.5 0.0
|
|---|
| 3571 | 0 S f-2 0.0 0.0 0.0 0.0 0.9 0.0
|
|---|
| 3572 | 0 S f+3 0.0 0.4 0.0 0.6 0.0 0.4
|
|---|
| 3573 | 0 S f-3 0.0 0.1 0.4 0.3 0.0 2.8
|
|---|
| 3574 | 1 H s 0.0 0.3 0.4 3.6 0.0 0.8
|
|---|
| 3575 | 1 H pz 2.3 0.0 0.0 0.0 4.4 0.0
|
|---|
| 3576 | 1 H px 0.0 1.4 0.4 1.4 0.0 1.7
|
|---|
| 3577 | 1 H py 0.0 0.1 2.7 2.0 0.0 1.5
|
|---|
| 3578 | 1 H dz2 0.0 0.3 0.8 2.0 0.0 1.2
|
|---|
| 3579 | 1 H dxz 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 3580 | 1 H dyz 0.2 0.0 0.0 0.0 0.7 0.0
|
|---|
| 3581 | 1 H dx2y2 0.0 0.1 0.3 0.0 0.0 0.0
|
|---|
| 3582 | 1 H dxy 0.0 0.0 0.0 0.2 0.0 0.8
|
|---|
| 3583 | 2 H s 0.0 2.9 2.7 0.4 0.0 5.0
|
|---|
| 3584 | 2 H pz 0.1 0.0 0.0 0.0 0.3 0.0
|
|---|
| 3585 | 2 H px 0.0 0.2 3.0 1.1 0.0 1.5
|
|---|
| 3586 | 2 H py 0.0 1.0 0.8 0.1 0.0 1.7
|
|---|
| 3587 | 2 H dz2 0.0 0.0 0.0 0.2 0.0 1.0
|
|---|
| 3588 | 2 H dxz 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 3589 | 2 H dyz 0.0 0.0 0.0 0.0 0.4 0.0
|
|---|
| 3590 | 2 H dx2y2 0.0 0.0 0.4 0.4 0.0 0.6
|
|---|
| 3591 | 2 H dxy 0.0 0.0 0.9 0.2 0.0 0.9
|
|---|
| 3592 | 3 N s 0.0 4.0 1.0 0.8 0.0 1.7
|
|---|
| 3593 | 3 N pz 5.2 0.0 0.0 0.0 3.7 0.0
|
|---|
| 3594 | 3 N px 0.0 1.5 0.8 0.0 0.0 1.1
|
|---|
| 3595 | 3 N py 0.0 2.1 1.5 1.9 0.0 1.4
|
|---|
| 3596 | 3 N dz2 0.0 4.3 3.0 7.1 0.0 0.3
|
|---|
| 3597 | 3 N dxz 15.6 0.0 0.0 0.0 1.5 0.0
|
|---|
| 3598 | 3 N dyz 5.5 0.0 0.0 0.0 0.1 0.0
|
|---|
| 3599 | 3 N dx2y2 0.0 0.4 2.6 1.1 0.0 0.1
|
|---|
| 3600 | 3 N dxy 0.0 0.5 0.2 1.0 0.0 0.9
|
|---|
| 3601 | 3 N f0 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 3602 | 3 N f+1 0.0 0.4 0.0 0.0 0.0 0.1
|
|---|
| 3603 | 3 N f-1 0.0 0.3 0.0 0.1 0.0 0.1
|
|---|
| 3604 | 3 N f+2 0.3 0.0 0.0 0.0 0.2 0.0
|
|---|
| 3605 | 3 N f-2 0.4 0.0 0.0 0.0 0.0 0.0
|
|---|
| 3606 | 3 N f+3 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 3607 | 3 N f-3 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 3608 | 4 H s 4.1 2.4 0.3 0.5 0.5 0.8
|
|---|
| 3609 | 4 H pz 7.6 7.9 1.5 0.3 0.7 0.8
|
|---|
| 3610 | 4 H px 4.7 5.5 0.1 0.3 0.5 1.8
|
|---|
| 3611 | 4 H py 2.9 0.1 0.1 0.5 0.9 2.6
|
|---|
| 3612 | 4 H dz2 1.4 0.3 0.0 0.0 0.3 0.2
|
|---|
| 3613 | 4 H dxz 0.0 0.7 1.1 0.0 0.1 0.5
|
|---|
| 3614 | 4 H dyz 0.1 0.1 0.2 0.0 0.6 0.6
|
|---|
| 3615 | 4 H dx2y2 0.0 0.2 2.2 0.3 2.1 0.0
|
|---|
| 3616 | 4 H dxy 1.8 0.7 0.1 1.7 0.1 1.0
|
|---|
| 3617 | 5 H s 4.1 2.4 0.3 0.5 0.5 0.8
|
|---|
| 3618 | 5 H pz 7.6 8.0 1.5 0.3 0.7 0.8
|
|---|
| 3619 | 5 H px 4.6 5.5 0.1 0.3 0.5 1.8
|
|---|
| 3620 | 5 H py 2.9 0.1 0.1 0.5 0.9 2.6
|
|---|
| 3621 | 5 H dz2 1.4 0.3 0.0 0.0 0.3 0.2
|
|---|
| 3622 | 5 H dxz 0.0 0.7 1.1 0.0 0.1 0.5
|
|---|
| 3623 | 5 H dyz 0.1 0.1 0.2 0.0 0.6 0.6
|
|---|
| 3624 | 5 H dx2y2 0.0 0.2 2.2 0.3 2.1 0.0
|
|---|
| 3625 | 5 H dxy 1.8 0.7 0.1 1.7 0.1 1.0
|
|---|
| 3626 | 6 C s 0.0 0.1 1.1 0.3 0.0 0.4
|
|---|
| 3627 | 6 C pz 0.9 0.0 0.0 0.0 4.4 0.0
|
|---|
| 3628 | 6 C px 0.0 1.6 1.6 1.0 0.0 0.2
|
|---|
| 3629 | 6 C py 0.0 0.1 3.2 2.2 0.0 3.1
|
|---|
| 3630 | 6 C dz2 0.0 7.0 2.1 5.9 0.0 0.5
|
|---|
| 3631 | 6 C dxz 1.2 0.0 0.0 0.0 7.6 0.0
|
|---|
| 3632 | 6 C dyz 3.0 0.0 0.0 0.0 3.4 0.0
|
|---|
| 3633 | 6 C dx2y2 0.0 4.1 2.2 2.7 0.0 3.1
|
|---|
| 3634 | 6 C dxy 0.0 1.0 1.0 13.7 0.0 1.0
|
|---|
| 3635 | 6 C f0 0.1 0.0 0.0 0.0 0.1 0.0
|
|---|
| 3636 | 6 C f+1 0.0 0.2 0.1 0.0 0.0 0.0
|
|---|
| 3637 | 6 C f-1 0.0 2.4 0.2 0.0 0.0 0.4
|
|---|
| 3638 | 6 C f+2 0.5 0.0 0.0 0.0 0.3 0.0
|
|---|
| 3639 | 6 C f-2 1.9 0.0 0.0 0.0 0.1 0.0
|
|---|
| 3640 | 6 C f+3 0.0 0.0 0.1 1.7 0.0 0.2
|
|---|
| 3641 | 6 C f-3 0.0 0.4 0.1 0.1 0.0 0.1
|
|---|
| 3642 | 7 H s 0.0 0.9 18.7 1.7 0.0 5.2
|
|---|
| 3643 | 7 H pz 1.0 0.0 0.0 0.0 2.5 0.0
|
|---|
| 3644 | 7 H px 0.0 0.4 9.3 0.5 0.0 3.2
|
|---|
| 3645 | 7 H py 0.0 2.9 1.2 6.7 0.0 3.4
|
|---|
| 3646 | 7 H dz2 0.0 1.6 0.0 5.8 0.0 0.0
|
|---|
| 3647 | 7 H dxz 0.9 0.0 0.0 0.0 0.5 0.0
|
|---|
| 3648 | 7 H dyz 0.0 0.0 0.0 0.0 5.3 0.0
|
|---|
| 3649 | 7 H dx2y2 0.0 0.0 0.2 0.0 0.0 3.5
|
|---|
| 3650 | 7 H dxy 0.0 1.4 2.1 0.2 0.0 1.2
|
|---|
| 3651 | 8 H s 1.3 0.6 0.1 2.0 16.1 0.3
|
|---|
| 3652 | 8 H pz 2.2 4.3 0.1 0.6 2.8 0.5
|
|---|
| 3653 | 8 H px 0.9 0.3 1.1 3.0 2.8 1.4
|
|---|
| 3654 | 8 H py 1.2 0.1 2.8 0.1 0.1 2.9
|
|---|
| 3655 | 8 H dz2 0.4 0.0 0.1 0.5 0.3 0.4
|
|---|
| 3656 | 8 H dxz 0.0 0.9 0.8 1.1 0.3 0.0
|
|---|
| 3657 | 8 H dyz 0.0 0.0 1.2 0.0 0.3 2.0
|
|---|
| 3658 | 8 H dx2y2 0.0 0.7 0.2 0.1 1.1 0.3
|
|---|
| 3659 | 8 H dxy 0.1 0.3 0.2 0.4 1.0 0.5
|
|---|
| 3660 | 9 H s 1.3 0.6 0.1 2.0 16.1 0.3
|
|---|
| 3661 | 9 H pz 2.2 4.3 0.1 0.6 2.8 0.5
|
|---|
| 3662 | 9 H px 0.9 0.3 1.1 3.0 2.8 1.4
|
|---|
| 3663 | 9 H py 1.2 0.1 2.8 0.1 0.1 2.9
|
|---|
| 3664 | 9 H dz2 0.4 0.0 0.1 0.5 0.3 0.4
|
|---|
| 3665 | 9 H dxz 0.0 0.9 0.8 1.1 0.3 0.0
|
|---|
| 3666 | 9 H dyz 0.0 0.0 1.2 0.0 0.3 2.0
|
|---|
| 3667 | 9 H dx2y2 0.0 0.7 0.2 0.1 1.1 0.3
|
|---|
| 3668 | 9 H dxy 0.1 0.3 0.2 0.4 1.0 0.5
|
|---|
| 3669 |
|
|---|
| 3670 | 72 73 74 75 76 77
|
|---|
| 3671 | 0.52950 0.53603 0.54311 0.58035 0.60086 0.60861
|
|---|
| 3672 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 3673 | -------- -------- -------- -------- -------- --------
|
|---|
| 3674 | 0 S s 0.4 0.0 0.1 4.4 4.0 0.7
|
|---|
| 3675 | 0 S pz 0.0 18.8 0.0 0.0 0.0 0.0
|
|---|
| 3676 | 0 S px 1.3 0.0 0.4 11.5 2.0 0.4
|
|---|
| 3677 | 0 S py 0.7 0.0 0.8 3.8 18.1 0.2
|
|---|
| 3678 | 0 S dz2 0.3 0.0 7.3 1.0 1.5 0.7
|
|---|
| 3679 | 0 S dxz 0.0 1.6 0.0 0.0 0.0 0.0
|
|---|
| 3680 | 0 S dyz 0.0 3.6 0.0 0.0 0.0 0.0
|
|---|
| 3681 | 0 S dx2y2 0.3 0.0 0.4 12.1 17.1 0.3
|
|---|
| 3682 | 0 S dxy 0.1 0.0 2.3 1.2 0.1 1.0
|
|---|
| 3683 | 0 S f+1 0.6 0.0 0.1 0.0 0.1 1.8
|
|---|
| 3684 | 0 S f-1 0.0 0.0 1.4 0.1 3.9 0.0
|
|---|
| 3685 | 0 S f-2 0.0 0.5 0.0 0.0 0.0 0.0
|
|---|
| 3686 | 0 S f+3 0.0 0.0 3.9 0.0 1.3 0.8
|
|---|
| 3687 | 0 S f-3 0.0 0.0 3.1 4.9 0.1 3.8
|
|---|
| 3688 | 1 H s 0.8 0.0 2.7 2.4 5.4 3.1
|
|---|
| 3689 | 1 H pz 0.0 4.4 0.0 0.0 0.0 0.0
|
|---|
| 3690 | 1 H px 0.2 0.0 2.4 14.9 0.3 6.3
|
|---|
| 3691 | 1 H py 0.2 0.0 5.2 0.1 0.4 0.2
|
|---|
| 3692 | 1 H dz2 0.1 0.0 0.2 0.1 0.0 1.3
|
|---|
| 3693 | 1 H dyz 0.0 1.6 0.0 0.0 0.0 0.0
|
|---|
| 3694 | 1 H dx2y2 0.2 0.0 1.7 0.4 0.3 0.0
|
|---|
| 3695 | 1 H dxy 0.0 0.0 0.1 0.2 3.0 0.0
|
|---|
| 3696 | 2 H s 1.0 0.0 4.5 0.6 4.4 0.4
|
|---|
| 3697 | 2 H pz 0.0 0.6 0.0 0.0 0.0 0.0
|
|---|
| 3698 | 2 H px 0.1 0.0 1.7 0.7 0.4 0.3
|
|---|
| 3699 | 2 H py 1.0 0.0 0.6 0.6 2.1 0.0
|
|---|
| 3700 | 2 H dz2 0.3 0.0 0.2 0.1 2.5 0.2
|
|---|
| 3701 | 2 H dxz 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 3702 | 2 H dyz 0.0 0.3 0.0 0.0 0.0 0.0
|
|---|
| 3703 | 2 H dx2y2 0.4 0.0 3.1 0.4 0.0 0.3
|
|---|
| 3704 | 2 H dxy 0.1 0.0 0.2 1.8 0.8 1.1
|
|---|
| 3705 | 3 N s 4.9 0.0 1.0 3.9 1.7 0.1
|
|---|
| 3706 | 3 N pz 0.0 1.8 0.0 0.0 0.0 0.0
|
|---|
| 3707 | 3 N px 1.8 0.0 0.6 0.4 0.2 0.6
|
|---|
| 3708 | 3 N py 4.9 0.0 0.3 0.4 2.1 5.5
|
|---|
| 3709 | 3 N dz2 0.8 0.0 0.4 3.4 1.3 4.1
|
|---|
| 3710 | 3 N dxz 0.0 1.0 0.0 0.0 0.0 0.0
|
|---|
| 3711 | 3 N dyz 0.0 0.9 0.0 0.0 0.0 0.0
|
|---|
| 3712 | 3 N dx2y2 0.7 0.0 1.1 0.5 4.4 2.7
|
|---|
| 3713 | 3 N dxy 1.1 0.0 0.2 2.8 1.7 8.6
|
|---|
| 3714 | 3 N f+1 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 3715 | 3 N f-1 0.1 0.0 0.1 0.3 0.0 0.1
|
|---|
| 3716 | 3 N f+3 0.0 0.0 0.1 0.0 0.1 0.0
|
|---|
| 3717 | 4 H s 1.5 4.3 0.1 1.1 1.1 0.6
|
|---|
| 3718 | 4 H pz 0.1 1.0 0.2 0.5 0.1 0.5
|
|---|
| 3719 | 4 H px 0.6 0.0 0.1 0.1 0.2 0.8
|
|---|
| 3720 | 4 H py 2.1 0.0 0.4 1.3 0.0 1.5
|
|---|
| 3721 | 4 H dz2 0.0 0.1 0.3 0.3 0.1 0.1
|
|---|
| 3722 | 4 H dxz 0.4 1.3 0.1 0.1 1.3 0.0
|
|---|
| 3723 | 4 H dyz 0.3 0.2 1.0 0.9 0.1 1.6
|
|---|
| 3724 | 4 H dx2y2 0.6 0.6 0.2 0.3 0.0 0.7
|
|---|
| 3725 | 4 H dxy 0.7 0.1 0.5 0.1 0.4 0.8
|
|---|
| 3726 | 5 H s 1.5 4.3 0.1 1.1 1.1 0.6
|
|---|
| 3727 | 5 H pz 0.1 1.0 0.2 0.5 0.1 0.5
|
|---|
| 3728 | 5 H px 0.6 0.0 0.1 0.1 0.2 0.8
|
|---|
| 3729 | 5 H py 2.1 0.0 0.4 1.3 0.0 1.5
|
|---|
| 3730 | 5 H dz2 0.0 0.1 0.3 0.3 0.1 0.1
|
|---|
| 3731 | 5 H dxz 0.4 1.3 0.1 0.1 1.3 0.0
|
|---|
| 3732 | 5 H dyz 0.3 0.2 1.0 0.9 0.1 1.6
|
|---|
| 3733 | 5 H dx2y2 0.6 0.6 0.2 0.3 0.0 0.7
|
|---|
| 3734 | 5 H dxy 0.7 0.1 0.5 0.1 0.4 0.8
|
|---|
| 3735 | 6 C s 0.8 0.0 0.5 1.1 0.3 1.3
|
|---|
| 3736 | 6 C pz 0.0 0.5 0.0 0.0 0.0 0.0
|
|---|
| 3737 | 6 C px 0.7 0.0 2.4 0.1 1.9 1.7
|
|---|
| 3738 | 6 C py 7.7 0.0 0.5 2.1 0.6 5.2
|
|---|
| 3739 | 6 C dz2 6.7 0.0 2.7 0.4 0.3 3.6
|
|---|
| 3740 | 6 C dxz 0.0 2.0 0.0 0.0 0.0 0.0
|
|---|
| 3741 | 6 C dyz 0.0 18.2 0.0 0.0 0.0 0.0
|
|---|
| 3742 | 6 C dx2y2 17.0 0.0 1.4 4.3 0.3 2.2
|
|---|
| 3743 | 6 C dxy 3.6 0.0 1.3 0.0 1.1 2.0
|
|---|
| 3744 | 6 C f0 0.0 0.9 0.0 0.0 0.0 0.0
|
|---|
| 3745 | 6 C f+1 0.5 0.0 0.7 0.0 0.4 1.0
|
|---|
| 3746 | 6 C f-1 0.6 0.0 0.2 0.1 0.0 0.0
|
|---|
| 3747 | 6 C f+3 0.2 0.0 0.5 0.0 0.0 2.4
|
|---|
| 3748 | 6 C f-3 1.2 0.0 0.9 0.3 0.2 0.1
|
|---|
| 3749 | 7 H s 0.3 0.0 8.4 0.7 1.1 5.6
|
|---|
| 3750 | 7 H pz 0.0 3.1 0.0 0.0 0.0 0.0
|
|---|
| 3751 | 7 H px 0.6 0.0 1.4 2.0 1.2 0.3
|
|---|
| 3752 | 7 H py 0.9 0.0 0.8 0.3 0.3 6.1
|
|---|
| 3753 | 7 H dz2 0.2 0.0 1.3 0.5 0.0 0.0
|
|---|
| 3754 | 7 H dxz 0.0 0.5 0.0 0.0 0.0 0.0
|
|---|
| 3755 | 7 H dyz 0.0 0.7 0.0 0.0 0.0 0.0
|
|---|
| 3756 | 7 H dx2y2 0.2 0.0 0.5 0.0 0.0 0.0
|
|---|
| 3757 | 7 H dxy 0.6 0.0 0.6 0.2 0.3 1.1
|
|---|
| 3758 | 8 H s 1.2 1.6 5.0 0.1 0.5 1.7
|
|---|
| 3759 | 8 H pz 3.1 0.1 0.0 0.4 0.2 0.5
|
|---|
| 3760 | 8 H px 0.5 0.7 3.7 1.0 0.2 0.7
|
|---|
| 3761 | 8 H py 3.7 4.4 0.6 0.0 0.5 0.2
|
|---|
| 3762 | 8 H dz2 0.5 0.6 0.1 0.0 0.1 0.1
|
|---|
| 3763 | 8 H dxz 0.2 0.0 1.7 0.4 0.5 0.1
|
|---|
| 3764 | 8 H dyz 0.5 0.4 0.0 0.1 0.1 0.7
|
|---|
| 3765 | 8 H dx2y2 0.8 2.8 0.1 0.1 0.0 0.4
|
|---|
| 3766 | 8 H dxy 0.9 1.0 0.7 0.4 0.6 0.4
|
|---|
| 3767 | 9 H s 1.2 1.6 5.0 0.1 0.5 1.7
|
|---|
| 3768 | 9 H pz 3.1 0.1 0.0 0.4 0.2 0.5
|
|---|
| 3769 | 9 H px 0.5 0.7 3.7 1.0 0.2 0.7
|
|---|
| 3770 | 9 H py 3.7 4.4 0.6 0.0 0.5 0.2
|
|---|
| 3771 | 9 H dz2 0.5 0.6 0.1 0.0 0.1 0.1
|
|---|
| 3772 | 9 H dxz 0.2 0.0 1.7 0.4 0.5 0.1
|
|---|
| 3773 | 9 H dyz 0.5 0.4 0.0 0.1 0.1 0.7
|
|---|
| 3774 | 9 H dx2y2 0.8 2.9 0.1 0.1 0.0 0.4
|
|---|
| 3775 | 9 H dxy 0.9 1.0 0.7 0.4 0.6 0.4
|
|---|
| 3776 |
|
|---|
| 3777 | 78 79 80 81 82 83
|
|---|
| 3778 | 0.61242 0.61824 0.65012 0.67946 0.69525 0.70713
|
|---|
| 3779 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 3780 | -------- -------- -------- -------- -------- --------
|
|---|
| 3781 | 0 S s 0.0 0.0 0.7 0.0 3.0 1.5
|
|---|
| 3782 | 0 S pz 0.2 18.8 0.0 40.7 0.0 0.0
|
|---|
| 3783 | 0 S px 0.0 0.0 1.4 0.0 8.7 10.3
|
|---|
| 3784 | 0 S py 0.0 0.0 2.3 0.0 1.4 1.6
|
|---|
| 3785 | 0 S dz2 0.0 0.0 9.9 0.0 8.0 13.4
|
|---|
| 3786 | 0 S dxz 4.8 0.5 0.0 5.4 0.0 0.0
|
|---|
| 3787 | 0 S dyz 3.2 0.4 0.0 0.3 0.0 0.0
|
|---|
| 3788 | 0 S dx2y2 0.0 0.0 0.7 0.0 3.7 1.0
|
|---|
| 3789 | 0 S dxy 0.0 0.0 9.5 0.0 0.2 1.2
|
|---|
| 3790 | 0 S f0 0.2 1.2 0.0 10.4 0.0 0.0
|
|---|
| 3791 | 0 S f+1 0.0 0.0 7.4 0.0 0.8 1.3
|
|---|
| 3792 | 0 S f-1 0.0 0.0 3.3 0.0 0.7 0.2
|
|---|
| 3793 | 0 S f+2 2.0 0.2 0.0 3.2 0.0 0.0
|
|---|
| 3794 | 0 S f-2 2.9 0.4 0.0 1.2 0.0 0.0
|
|---|
| 3795 | 0 S f+3 0.0 0.0 0.4 0.0 1.4 0.7
|
|---|
| 3796 | 0 S f-3 0.0 0.0 0.2 0.0 0.3 0.5
|
|---|
| 3797 | 1 H s 0.0 0.0 8.7 0.0 1.8 2.5
|
|---|
| 3798 | 1 H pz 2.4 1.3 0.0 0.8 0.0 0.0
|
|---|
| 3799 | 1 H px 0.0 0.0 2.0 0.0 3.0 1.0
|
|---|
| 3800 | 1 H py 0.0 0.0 2.8 0.0 0.2 0.2
|
|---|
| 3801 | 1 H dz2 0.0 0.0 4.3 0.0 0.0 0.5
|
|---|
| 3802 | 1 H dxz 0.8 1.0 0.0 0.8 0.0 0.0
|
|---|
| 3803 | 1 H dyz 0.7 2.7 0.0 0.0 0.0 0.0
|
|---|
| 3804 | 1 H dx2y2 0.0 0.0 0.0 0.0 0.1 3.3
|
|---|
| 3805 | 1 H dxy 0.0 0.0 0.6 0.0 0.3 0.4
|
|---|
| 3806 | 2 H s 0.0 0.0 4.6 0.0 0.7 3.8
|
|---|
| 3807 | 2 H pz 1.3 0.1 0.0 0.9 0.0 0.0
|
|---|
| 3808 | 2 H px 0.0 0.0 1.6 0.0 2.5 1.0
|
|---|
| 3809 | 2 H py 0.0 0.0 0.2 0.0 0.5 0.3
|
|---|
| 3810 | 2 H dz2 0.0 0.0 2.4 0.0 1.7 2.6
|
|---|
| 3811 | 2 H dxz 2.9 0.0 0.0 0.0 0.0 0.0
|
|---|
| 3812 | 2 H dyz 0.1 0.1 0.0 0.4 0.0 0.0
|
|---|
| 3813 | 2 H dx2y2 0.0 0.0 0.1 0.0 0.1 2.1
|
|---|
| 3814 | 2 H dxy 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 3815 | 3 N s 0.0 0.0 1.2 0.0 1.3 0.7
|
|---|
| 3816 | 3 N pz 1.3 1.3 0.0 0.3 0.0 0.0
|
|---|
| 3817 | 3 N px 0.0 0.0 0.8 0.0 2.1 0.6
|
|---|
| 3818 | 3 N py 0.0 0.0 1.6 0.0 0.1 1.4
|
|---|
| 3819 | 3 N dz2 0.0 0.0 0.4 0.0 11.3 0.0
|
|---|
| 3820 | 3 N dxz 5.4 5.0 0.0 1.8 0.0 0.0
|
|---|
| 3821 | 3 N dyz 0.5 20.4 0.0 6.9 0.0 0.0
|
|---|
| 3822 | 3 N dx2y2 0.0 0.0 4.6 0.0 5.1 1.3
|
|---|
| 3823 | 3 N dxy 0.0 0.0 0.4 0.0 0.7 5.8
|
|---|
| 3824 | 3 N f0 0.3 0.2 0.0 0.0 0.0 0.0
|
|---|
| 3825 | 3 N f+1 0.0 0.0 0.0 0.0 0.3 0.8
|
|---|
| 3826 | 3 N f-1 0.0 0.0 0.3 0.0 0.6 0.2
|
|---|
| 3827 | 3 N f+2 0.1 1.2 0.0 0.9 0.0 0.0
|
|---|
| 3828 | 3 N f-2 0.5 0.1 0.0 0.0 0.0 0.0
|
|---|
| 3829 | 3 N f+3 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 3830 | 3 N f-3 0.0 0.0 0.0 0.0 0.0 1.0
|
|---|
| 3831 | 4 H s 14.2 0.5 0.2 0.1 2.7 1.0
|
|---|
| 3832 | 4 H pz 0.1 0.5 0.2 0.0 1.4 0.1
|
|---|
| 3833 | 4 H px 1.1 1.8 0.8 1.1 5.2 0.3
|
|---|
| 3834 | 4 H py 0.2 3.2 0.2 2.0 0.1 1.0
|
|---|
| 3835 | 4 H dz2 0.2 0.0 0.0 0.1 0.1 0.4
|
|---|
| 3836 | 4 H dxz 0.9 0.1 2.5 0.6 0.1 0.2
|
|---|
| 3837 | 4 H dyz 0.0 1.3 0.8 0.4 0.0 1.2
|
|---|
| 3838 | 4 H dx2y2 0.5 0.0 0.9 0.1 0.1 1.0
|
|---|
| 3839 | 4 H dxy 0.2 1.2 0.0 0.1 0.4 0.8
|
|---|
| 3840 | 5 H s 14.3 0.5 0.2 0.1 2.7 1.0
|
|---|
| 3841 | 5 H pz 0.1 0.5 0.2 0.0 1.4 0.1
|
|---|
| 3842 | 5 H px 1.1 1.8 0.8 1.1 5.2 0.3
|
|---|
| 3843 | 5 H py 0.2 3.2 0.2 2.0 0.1 1.0
|
|---|
| 3844 | 5 H dz2 0.2 0.0 0.0 0.1 0.1 0.4
|
|---|
| 3845 | 5 H dxz 0.9 0.1 2.5 0.6 0.1 0.2
|
|---|
| 3846 | 5 H dyz 0.0 1.3 0.8 0.4 0.0 1.2
|
|---|
| 3847 | 5 H dx2y2 0.5 0.0 0.9 0.1 0.1 1.0
|
|---|
| 3848 | 5 H dxy 0.2 1.2 0.0 0.1 0.4 0.8
|
|---|
| 3849 | 6 C s 0.0 0.0 0.5 0.0 0.6 2.3
|
|---|
| 3850 | 6 C pz 1.9 0.3 0.0 0.5 0.0 0.0
|
|---|
| 3851 | 6 C px 0.0 0.0 1.4 0.0 0.3 0.5
|
|---|
| 3852 | 6 C py 0.0 0.0 1.4 0.0 1.4 1.6
|
|---|
| 3853 | 6 C dz2 0.0 0.0 0.8 0.0 0.8 1.2
|
|---|
| 3854 | 6 C dxz 2.0 7.4 0.0 2.0 0.0 0.0
|
|---|
| 3855 | 6 C dyz 7.8 4.8 0.0 4.1 0.0 0.0
|
|---|
| 3856 | 6 C dx2y2 0.0 0.0 0.1 0.0 1.0 2.3
|
|---|
| 3857 | 6 C dxy 0.0 0.0 0.6 0.0 0.0 5.8
|
|---|
| 3858 | 6 C f0 0.6 0.0 0.0 0.5 0.0 0.0
|
|---|
| 3859 | 6 C f+1 0.0 0.0 1.7 0.0 0.0 3.0
|
|---|
| 3860 | 6 C f-1 0.0 0.0 0.5 0.0 0.9 0.0
|
|---|
| 3861 | 6 C f+2 1.2 0.5 0.0 0.5 0.0 0.0
|
|---|
| 3862 | 6 C f-2 0.9 0.1 0.0 0.1 0.0 0.0
|
|---|
| 3863 | 6 C f+3 0.0 0.0 0.2 0.0 0.4 0.5
|
|---|
| 3864 | 6 C f-3 0.0 0.0 0.1 0.0 3.8 0.0
|
|---|
| 3865 | 7 H s 0.0 0.0 1.8 0.0 1.0 0.9
|
|---|
| 3866 | 7 H pz 2.2 1.1 0.0 0.4 0.0 0.0
|
|---|
| 3867 | 7 H px 0.0 0.0 0.3 0.0 2.0 0.2
|
|---|
| 3868 | 7 H py 0.0 0.0 0.0 0.0 0.1 0.2
|
|---|
| 3869 | 7 H dz2 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 3870 | 7 H dxz 3.4 0.0 0.0 0.4 0.0 0.0
|
|---|
| 3871 | 7 H dyz 0.8 0.5 0.0 0.0 0.0 0.0
|
|---|
| 3872 | 7 H dx2y2 0.0 0.0 0.4 0.0 1.4 0.1
|
|---|
| 3873 | 7 H dxy 0.0 0.0 0.1 0.0 1.0 0.1
|
|---|
| 3874 | 8 H s 2.7 1.4 0.5 0.9 0.1 1.1
|
|---|
| 3875 | 8 H pz 0.2 0.3 1.7 0.3 0.2 1.1
|
|---|
| 3876 | 8 H px 0.6 0.3 0.1 0.1 0.0 0.1
|
|---|
| 3877 | 8 H py 0.5 2.7 0.2 0.9 0.1 0.2
|
|---|
| 3878 | 8 H dz2 2.6 0.1 0.1 0.4 0.0 0.1
|
|---|
| 3879 | 8 H dxz 0.0 0.0 0.0 0.5 0.2 0.2
|
|---|
| 3880 | 8 H dyz 0.2 1.3 0.4 0.5 0.1 0.4
|
|---|
| 3881 | 8 H dx2y2 0.2 0.4 0.2 0.4 0.1 0.0
|
|---|
| 3882 | 8 H dxy 0.4 0.0 0.0 0.3 1.3 0.6
|
|---|
| 3883 | 9 H s 2.7 1.4 0.5 0.9 0.1 1.1
|
|---|
| 3884 | 9 H pz 0.2 0.3 1.7 0.3 0.2 1.1
|
|---|
| 3885 | 9 H px 0.6 0.3 0.1 0.1 0.0 0.1
|
|---|
| 3886 | 9 H py 0.5 2.7 0.2 0.9 0.1 0.2
|
|---|
| 3887 | 9 H dz2 2.6 0.1 0.1 0.4 0.0 0.1
|
|---|
| 3888 | 9 H dxz 0.0 0.0 0.0 0.5 0.2 0.2
|
|---|
| 3889 | 9 H dyz 0.2 1.3 0.4 0.5 0.1 0.4
|
|---|
| 3890 | 9 H dx2y2 0.2 0.4 0.2 0.4 0.1 0.0
|
|---|
| 3891 | 9 H dxy 0.4 0.0 0.0 0.3 1.3 0.6
|
|---|
| 3892 |
|
|---|
| 3893 | 84 85 86 87 88 89
|
|---|
| 3894 | 0.73243 0.74008 0.77605 0.78100 0.79213 0.80218
|
|---|
| 3895 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 3896 | -------- -------- -------- -------- -------- --------
|
|---|
| 3897 | 0 S s 0.0 0.9 0.0 0.2 0.0 0.1
|
|---|
| 3898 | 0 S pz 0.3 0.0 2.2 0.0 0.7 0.0
|
|---|
| 3899 | 0 S px 0.0 4.9 0.0 0.1 0.0 2.3
|
|---|
| 3900 | 0 S py 0.0 2.2 0.0 7.5 0.0 0.1
|
|---|
| 3901 | 0 S dz2 0.0 4.2 0.0 0.6 0.0 1.4
|
|---|
| 3902 | 0 S dxz 0.7 0.0 39.5 0.0 14.5 0.0
|
|---|
| 3903 | 0 S dyz 53.6 0.0 1.4 0.0 0.4 0.0
|
|---|
| 3904 | 0 S dx2y2 0.0 4.6 0.0 1.0 0.0 0.5
|
|---|
| 3905 | 0 S dxy 0.0 2.4 0.0 1.3 0.0 5.7
|
|---|
| 3906 | 0 S f0 1.4 0.0 1.1 0.0 2.3 0.0
|
|---|
| 3907 | 0 S f+1 0.0 0.1 0.0 3.7 0.0 2.0
|
|---|
| 3908 | 0 S f-1 0.0 0.3 0.0 0.1 0.0 0.3
|
|---|
| 3909 | 0 S f+2 3.4 0.0 0.1 0.0 0.1 0.0
|
|---|
| 3910 | 0 S f-2 7.4 0.0 5.9 0.0 0.2 0.0
|
|---|
| 3911 | 0 S f+3 0.0 4.6 0.0 0.3 0.0 0.9
|
|---|
| 3912 | 0 S f-3 0.0 1.8 0.0 3.8 0.0 0.1
|
|---|
| 3913 | 1 H s 0.0 3.8 0.0 0.5 0.0 0.4
|
|---|
| 3914 | 1 H pz 0.0 0.0 10.6 0.0 2.2 0.0
|
|---|
| 3915 | 1 H px 0.0 1.5 0.0 2.0 0.0 2.3
|
|---|
| 3916 | 1 H py 0.0 0.3 0.0 1.4 0.0 1.2
|
|---|
| 3917 | 1 H dz2 0.0 1.1 0.0 4.1 0.0 0.2
|
|---|
| 3918 | 1 H dxz 0.1 0.0 1.8 0.0 1.2 0.0
|
|---|
| 3919 | 1 H dyz 7.7 0.0 4.4 0.0 0.1 0.0
|
|---|
| 3920 | 1 H dx2y2 0.0 0.5 0.0 2.4 0.0 1.5
|
|---|
| 3921 | 1 H dxy 0.0 0.4 0.0 2.7 0.0 0.2
|
|---|
| 3922 | 2 H s 0.0 0.1 0.0 5.3 0.0 0.5
|
|---|
| 3923 | 2 H pz 10.9 0.0 1.0 0.0 0.2 0.0
|
|---|
| 3924 | 2 H px 0.0 2.2 0.0 1.5 0.0 0.2
|
|---|
| 3925 | 2 H py 0.0 0.9 0.0 0.3 0.0 0.0
|
|---|
| 3926 | 2 H dxz 5.2 0.0 1.2 0.0 0.1 0.0
|
|---|
| 3927 | 2 H dyz 0.4 0.0 0.6 0.0 0.2 0.0
|
|---|
| 3928 | 2 H dx2y2 0.0 0.4 0.0 0.5 0.0 0.1
|
|---|
| 3929 | 2 H dxy 0.0 0.4 0.0 0.0 0.0 0.5
|
|---|
| 3930 | 3 N s 0.0 0.1 0.0 3.4 0.0 1.9
|
|---|
| 3931 | 3 N pz 0.1 0.0 3.5 0.0 0.1 0.0
|
|---|
| 3932 | 3 N px 0.0 0.4 0.0 2.6 0.0 0.5
|
|---|
| 3933 | 3 N py 0.0 0.2 0.0 2.6 0.0 4.0
|
|---|
| 3934 | 3 N dz2 0.0 0.4 0.0 0.7 0.0 3.5
|
|---|
| 3935 | 3 N dyz 0.3 0.0 2.1 0.0 1.6 0.0
|
|---|
| 3936 | 3 N dx2y2 0.0 4.5 0.0 1.2 0.0 6.2
|
|---|
| 3937 | 3 N dxy 0.0 0.2 0.0 0.1 0.0 0.7
|
|---|
| 3938 | 3 N f0 0.2 0.0 0.4 0.0 0.7 0.0
|
|---|
| 3939 | 3 N f+1 0.0 0.4 0.0 0.1 0.0 0.6
|
|---|
| 3940 | 3 N f-1 0.0 0.0 0.0 0.2 0.0 2.3
|
|---|
| 3941 | 3 N f+2 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 3942 | 3 N f-2 0.0 0.0 0.3 0.0 0.9 0.0
|
|---|
| 3943 | 3 N f+3 0.0 0.1 0.0 0.3 0.0 0.5
|
|---|
| 3944 | 3 N f-3 0.0 0.1 0.0 0.6 0.0 1.4
|
|---|
| 3945 | 4 H s 0.2 0.5 0.2 0.5 0.6 0.3
|
|---|
| 3946 | 4 H pz 0.1 1.6 0.6 0.0 0.2 0.6
|
|---|
| 3947 | 4 H px 0.0 1.0 0.2 1.0 0.4 0.3
|
|---|
| 3948 | 4 H py 0.2 0.4 1.9 1.5 1.2 1.1
|
|---|
| 3949 | 4 H dz2 0.0 0.3 0.3 0.4 0.0 0.0
|
|---|
| 3950 | 4 H dxz 0.1 0.7 0.4 0.0 1.7 2.1
|
|---|
| 3951 | 4 H dyz 0.2 0.1 0.2 0.1 0.3 1.3
|
|---|
| 3952 | 4 H dx2y2 0.1 0.1 0.0 0.2 0.2 2.8
|
|---|
| 3953 | 4 H dxy 0.0 1.0 0.0 0.1 0.1 0.1
|
|---|
| 3954 | 5 H s 0.2 0.5 0.2 0.5 0.6 0.3
|
|---|
| 3955 | 5 H pz 0.1 1.6 0.6 0.0 0.2 0.6
|
|---|
| 3956 | 5 H px 0.0 1.0 0.2 1.0 0.4 0.3
|
|---|
| 3957 | 5 H py 0.2 0.4 1.9 1.5 1.2 1.1
|
|---|
| 3958 | 5 H dz2 0.0 0.3 0.3 0.4 0.0 0.0
|
|---|
| 3959 | 5 H dxz 0.1 0.7 0.4 0.0 1.7 2.1
|
|---|
| 3960 | 5 H dyz 0.2 0.1 0.2 0.1 0.3 1.3
|
|---|
| 3961 | 5 H dx2y2 0.1 0.1 0.0 0.2 0.2 2.8
|
|---|
| 3962 | 5 H dxy 0.0 1.0 0.0 0.1 0.1 0.1
|
|---|
| 3963 | 6 C s 0.0 1.2 0.0 2.1 0.0 3.1
|
|---|
| 3964 | 6 C pz 0.5 0.0 5.9 0.0 22.4 0.0
|
|---|
| 3965 | 6 C px 0.0 9.4 0.0 0.4 0.0 3.7
|
|---|
| 3966 | 6 C py 0.0 1.5 0.0 8.4 0.0 10.6
|
|---|
| 3967 | 6 C dz2 0.0 1.0 0.0 0.3 0.0 2.0
|
|---|
| 3968 | 6 C dxz 0.6 0.0 0.3 0.0 5.3 0.0
|
|---|
| 3969 | 6 C dyz 0.2 0.0 0.4 0.0 3.2 0.0
|
|---|
| 3970 | 6 C dx2y2 0.0 0.3 0.0 0.0 0.0 0.3
|
|---|
| 3971 | 6 C dxy 0.0 10.2 0.0 1.9 0.0 1.0
|
|---|
| 3972 | 6 C f0 0.4 0.0 0.4 0.0 1.1 0.0
|
|---|
| 3973 | 6 C f+1 0.0 0.0 0.0 4.9 0.0 1.8
|
|---|
| 3974 | 6 C f-1 0.0 0.0 0.0 0.6 0.0 0.2
|
|---|
| 3975 | 6 C f+2 0.0 0.0 0.1 0.0 0.3 0.0
|
|---|
| 3976 | 6 C f-2 0.5 0.0 0.3 0.0 0.3 0.0
|
|---|
| 3977 | 6 C f+3 0.0 1.5 0.0 0.0 0.0 0.4
|
|---|
| 3978 | 6 C f-3 0.0 0.2 0.0 1.8 0.0 1.1
|
|---|
| 3979 | 7 H s 0.0 4.0 0.0 3.0 0.0 4.4
|
|---|
| 3980 | 7 H pz 1.4 0.0 0.2 0.0 4.6 0.0
|
|---|
| 3981 | 7 H px 0.0 2.8 0.0 3.2 0.0 2.2
|
|---|
| 3982 | 7 H py 0.0 1.3 0.0 1.3 0.0 0.4
|
|---|
| 3983 | 7 H dz2 0.0 0.1 0.0 0.7 0.0 0.2
|
|---|
| 3984 | 7 H dxz 0.1 0.0 0.1 0.0 0.2 0.0
|
|---|
| 3985 | 7 H dx2y2 0.0 0.1 0.0 0.2 0.0 0.5
|
|---|
| 3986 | 7 H dxy 0.0 0.6 0.0 0.1 0.0 0.1
|
|---|
| 3987 | 8 H s 0.3 0.2 0.8 2.0 3.6 1.7
|
|---|
| 3988 | 8 H pz 0.1 0.1 1.9 1.2 5.5 1.9
|
|---|
| 3989 | 8 H px 0.3 1.1 0.2 0.5 0.4 0.0
|
|---|
| 3990 | 8 H py 0.1 0.6 0.4 1.8 2.2 0.3
|
|---|
| 3991 | 8 H dz2 0.3 1.0 0.5 0.0 0.4 0.1
|
|---|
| 3992 | 8 H dxz 0.1 0.0 0.1 0.4 0.7 0.0
|
|---|
| 3993 | 8 H dyz 0.1 0.1 0.0 0.1 0.1 0.2
|
|---|
| 3994 | 8 H dx2y2 0.1 0.7 0.3 0.1 0.3 0.1
|
|---|
| 3995 | 8 H dxy 0.1 1.3 0.1 0.4 0.5 0.3
|
|---|
| 3996 | 9 H s 0.3 0.2 0.8 2.0 3.6 1.7
|
|---|
| 3997 | 9 H pz 0.1 0.1 1.9 1.2 5.5 1.9
|
|---|
| 3998 | 9 H px 0.3 1.1 0.2 0.5 0.4 0.0
|
|---|
| 3999 | 9 H py 0.1 0.6 0.4 1.8 2.2 0.3
|
|---|
| 4000 | 9 H dz2 0.3 1.0 0.5 0.0 0.4 0.1
|
|---|
| 4001 | 9 H dxz 0.1 0.0 0.1 0.4 0.7 0.0
|
|---|
| 4002 | 9 H dyz 0.1 0.1 0.0 0.1 0.1 0.2
|
|---|
| 4003 | 9 H dx2y2 0.1 0.7 0.3 0.1 0.3 0.1
|
|---|
| 4004 | 9 H dxy 0.1 1.3 0.1 0.4 0.5 0.3
|
|---|
| 4005 |
|
|---|
| 4006 | 90 91 92 93 94 95
|
|---|
| 4007 | 0.81747 0.83021 0.85438 0.86123 0.87322 0.87453
|
|---|
| 4008 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4009 | -------- -------- -------- -------- -------- --------
|
|---|
| 4010 | 0 S s 1.0 0.0 1.3 3.3 0.6 0.0
|
|---|
| 4011 | 0 S pz 0.0 0.3 0.0 0.0 0.0 0.3
|
|---|
| 4012 | 0 S px 0.1 0.0 7.6 0.8 2.1 0.0
|
|---|
| 4013 | 0 S py 5.2 0.0 0.2 1.7 1.1 0.0
|
|---|
| 4014 | 0 S dz2 2.2 0.0 16.7 6.5 0.4 0.0
|
|---|
| 4015 | 0 S dxz 0.0 4.9 0.0 0.0 0.0 1.1
|
|---|
| 4016 | 0 S dyz 0.0 2.4 0.0 0.0 0.0 3.3
|
|---|
| 4017 | 0 S dx2y2 0.1 0.0 2.6 5.2 5.7 0.0
|
|---|
| 4018 | 0 S dxy 8.6 0.0 2.5 12.0 13.3 0.0
|
|---|
| 4019 | 0 S f0 0.0 2.2 0.0 0.0 0.0 0.4
|
|---|
| 4020 | 0 S f+1 1.4 0.0 2.6 4.3 0.1 0.0
|
|---|
| 4021 | 0 S f-1 0.4 0.0 1.3 13.7 2.4 0.0
|
|---|
| 4022 | 0 S f+2 0.0 0.0 0.0 0.0 0.0 0.4
|
|---|
| 4023 | 0 S f-2 0.0 0.1 0.0 0.0 0.0 2.0
|
|---|
| 4024 | 0 S f+3 0.4 0.0 1.5 2.7 7.8 0.0
|
|---|
| 4025 | 0 S f-3 3.4 0.0 0.2 1.6 1.4 0.0
|
|---|
| 4026 | 1 H s 0.1 0.0 8.8 0.2 0.3 0.0
|
|---|
| 4027 | 1 H pz 0.0 0.1 0.0 0.0 0.0 1.8
|
|---|
| 4028 | 1 H px 0.1 0.0 13.4 1.0 0.9 0.0
|
|---|
| 4029 | 1 H py 7.4 0.0 0.2 0.4 0.2 0.0
|
|---|
| 4030 | 1 H dz2 0.1 0.0 2.3 3.3 0.0 0.0
|
|---|
| 4031 | 1 H dxz 0.0 0.9 0.0 0.0 0.0 2.2
|
|---|
| 4032 | 1 H dyz 0.0 0.8 0.0 0.0 0.0 3.6
|
|---|
| 4033 | 1 H dx2y2 1.0 0.0 0.5 1.2 0.3 0.0
|
|---|
| 4034 | 1 H dxy 0.1 0.0 0.5 3.1 3.0 0.0
|
|---|
| 4035 | 2 H s 0.5 0.0 0.7 0.1 0.8 0.0
|
|---|
| 4036 | 2 H pz 0.0 1.2 0.0 0.0 0.0 1.3
|
|---|
| 4037 | 2 H px 0.9 0.0 0.1 0.9 0.7 0.0
|
|---|
| 4038 | 2 H py 0.2 0.0 0.1 6.5 0.9 0.0
|
|---|
| 4039 | 2 H dz2 0.2 0.0 0.3 4.7 0.5 0.0
|
|---|
| 4040 | 2 H dxz 0.0 0.0 0.0 0.0 0.0 4.1
|
|---|
| 4041 | 2 H dx2y2 0.2 0.0 0.2 3.7 0.6 0.0
|
|---|
| 4042 | 2 H dxy 0.2 0.0 0.2 0.2 1.8 0.0
|
|---|
| 4043 | 3 N s 0.2 0.0 1.2 0.0 0.4 0.0
|
|---|
| 4044 | 3 N pz 0.0 4.6 0.0 0.0 0.0 1.2
|
|---|
| 4045 | 3 N px 4.2 0.0 5.4 0.3 2.5 0.0
|
|---|
| 4046 | 3 N py 0.8 0.0 0.6 0.2 1.7 0.0
|
|---|
| 4047 | 3 N dz2 0.4 0.0 0.2 0.2 0.2 0.0
|
|---|
| 4048 | 3 N dxz 0.0 2.0 0.0 0.0 0.0 0.4
|
|---|
| 4049 | 3 N dyz 0.0 1.6 0.0 0.0 0.0 2.7
|
|---|
| 4050 | 3 N dx2y2 1.9 0.0 0.4 0.9 0.2 0.0
|
|---|
| 4051 | 3 N dxy 3.4 0.0 0.3 0.0 2.7 0.0
|
|---|
| 4052 | 3 N f0 0.0 0.6 0.0 0.0 0.0 0.0
|
|---|
| 4053 | 3 N f+1 0.5 0.0 1.8 0.2 0.0 0.0
|
|---|
| 4054 | 3 N f-1 0.8 0.0 0.1 0.1 0.0 0.0
|
|---|
| 4055 | 3 N f+2 0.0 0.4 0.0 0.0 0.0 2.6
|
|---|
| 4056 | 3 N f-2 0.0 0.6 0.0 0.0 0.0 0.9
|
|---|
| 4057 | 3 N f+3 0.7 0.0 0.0 0.2 1.1 0.0
|
|---|
| 4058 | 3 N f-3 1.2 0.0 0.6 0.1 0.1 0.0
|
|---|
| 4059 | 4 H s 4.3 7.4 0.2 0.6 0.0 0.3
|
|---|
| 4060 | 4 H pz 0.4 0.5 0.5 0.1 0.1 0.0
|
|---|
| 4061 | 4 H px 1.6 0.5 2.3 0.1 0.3 0.2
|
|---|
| 4062 | 4 H py 1.9 3.5 0.0 0.0 0.5 1.9
|
|---|
| 4063 | 4 H dz2 0.2 1.3 1.5 0.0 0.0 0.1
|
|---|
| 4064 | 4 H dxz 0.0 0.3 0.0 0.5 0.4 0.2
|
|---|
| 4065 | 4 H dyz 1.9 0.4 0.1 0.2 0.6 0.3
|
|---|
| 4066 | 4 H dx2y2 0.1 0.4 0.1 0.6 0.4 0.0
|
|---|
| 4067 | 4 H dxy 0.3 3.6 0.9 0.4 0.6 3.3
|
|---|
| 4068 | 5 H s 4.3 7.4 0.2 0.6 0.0 0.3
|
|---|
| 4069 | 5 H pz 0.4 0.5 0.5 0.1 0.1 0.0
|
|---|
| 4070 | 5 H px 1.6 0.5 2.3 0.1 0.3 0.2
|
|---|
| 4071 | 5 H py 2.0 3.5 0.0 0.0 0.5 1.9
|
|---|
| 4072 | 5 H dz2 0.2 1.3 1.5 0.0 0.0 0.1
|
|---|
| 4073 | 5 H dxz 0.0 0.3 0.0 0.5 0.4 0.2
|
|---|
| 4074 | 5 H dyz 1.9 0.4 0.1 0.2 0.6 0.3
|
|---|
| 4075 | 5 H dx2y2 0.1 0.4 0.1 0.6 0.4 0.0
|
|---|
| 4076 | 5 H dxy 0.3 3.6 0.9 0.4 0.6 3.2
|
|---|
| 4077 | 6 C s 0.7 0.0 0.2 1.2 0.6 0.0
|
|---|
| 4078 | 6 C pz 0.0 5.7 0.0 0.0 0.0 3.9
|
|---|
| 4079 | 6 C px 5.6 0.0 0.5 0.4 7.9 0.0
|
|---|
| 4080 | 6 C py 0.4 0.0 2.6 0.5 4.0 0.0
|
|---|
| 4081 | 6 C dz2 2.5 0.0 0.0 0.4 0.5 0.0
|
|---|
| 4082 | 6 C dxz 0.0 7.6 0.0 0.0 0.0 5.3
|
|---|
| 4083 | 6 C dyz 0.0 1.4 0.0 0.0 0.0 0.9
|
|---|
| 4084 | 6 C dx2y2 1.1 0.0 0.5 0.1 0.9 0.0
|
|---|
| 4085 | 6 C dxy 0.1 0.0 0.0 1.4 0.2 0.0
|
|---|
| 4086 | 6 C f0 0.0 1.5 0.0 0.0 0.0 4.0
|
|---|
| 4087 | 6 C f+1 0.1 0.0 0.8 0.1 1.1 0.0
|
|---|
| 4088 | 6 C f-1 1.8 0.0 0.1 0.4 0.7 0.0
|
|---|
| 4089 | 6 C f+2 0.0 0.1 0.0 0.0 0.0 3.2
|
|---|
| 4090 | 6 C f-2 0.0 6.9 0.0 0.0 0.0 0.7
|
|---|
| 4091 | 6 C f+3 0.3 0.0 0.1 0.8 0.1 0.0
|
|---|
| 4092 | 6 C f-3 0.1 0.0 0.1 0.2 0.2 0.0
|
|---|
| 4093 | 7 H s 3.3 0.0 0.7 4.0 1.8 0.0
|
|---|
| 4094 | 7 H pz 0.0 4.3 0.0 0.0 0.0 5.4
|
|---|
| 4095 | 7 H px 0.7 0.0 0.4 0.6 0.1 0.0
|
|---|
| 4096 | 7 H py 0.6 0.0 0.5 0.4 0.8 0.0
|
|---|
| 4097 | 7 H dz2 0.2 0.0 0.1 0.1 1.1 0.0
|
|---|
| 4098 | 7 H dxz 0.0 0.2 0.0 0.0 0.0 5.2
|
|---|
| 4099 | 7 H dyz 0.0 0.3 0.0 0.0 0.0 0.2
|
|---|
| 4100 | 7 H dx2y2 0.0 0.0 0.3 0.0 0.2 0.0
|
|---|
| 4101 | 7 H dxy 0.1 0.0 0.2 0.4 0.7 0.0
|
|---|
| 4102 | 8 H s 3.2 1.3 0.0 0.3 3.9 5.8
|
|---|
| 4103 | 8 H pz 1.5 1.1 0.2 0.1 0.3 0.5
|
|---|
| 4104 | 8 H px 0.4 0.5 0.0 0.3 3.9 2.6
|
|---|
| 4105 | 8 H py 0.7 1.5 0.4 0.2 0.5 0.8
|
|---|
| 4106 | 8 H dz2 0.3 0.0 0.0 0.2 0.2 2.1
|
|---|
| 4107 | 8 H dxz 0.0 0.5 0.6 0.2 0.0 0.2
|
|---|
| 4108 | 8 H dyz 0.3 1.2 0.3 0.4 0.3 0.4
|
|---|
| 4109 | 8 H dx2y2 0.1 0.0 0.1 0.1 0.5 0.1
|
|---|
| 4110 | 8 H dxy 0.0 0.7 1.6 0.5 0.2 2.7
|
|---|
| 4111 | 9 H s 3.2 1.3 0.0 0.3 3.9 5.8
|
|---|
| 4112 | 9 H pz 1.5 1.2 0.2 0.1 0.3 0.6
|
|---|
| 4113 | 9 H px 0.4 0.5 0.0 0.3 3.8 2.6
|
|---|
| 4114 | 9 H py 0.7 1.5 0.4 0.2 0.5 0.8
|
|---|
| 4115 | 9 H dz2 0.3 0.0 0.0 0.2 0.1 2.1
|
|---|
| 4116 | 9 H dxz 0.0 0.5 0.6 0.2 0.0 0.2
|
|---|
| 4117 | 9 H dyz 0.3 1.2 0.3 0.4 0.3 0.4
|
|---|
| 4118 | 9 H dx2y2 0.1 0.0 0.1 0.1 0.5 0.1
|
|---|
| 4119 | 9 H dxy 0.0 0.7 1.6 0.5 0.2 2.7
|
|---|
| 4120 |
|
|---|
| 4121 | 96 97 98 99 100 101
|
|---|
| 4122 | 0.88808 0.90535 0.90961 0.91120 0.91504 0.91980
|
|---|
| 4123 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4124 | -------- -------- -------- -------- -------- --------
|
|---|
| 4125 | 0 S s 0.6 0.0 0.2 0.0 0.2 0.0
|
|---|
| 4126 | 0 S pz 0.0 1.1 0.0 0.2 0.0 0.9
|
|---|
| 4127 | 0 S px 0.5 0.0 1.8 0.0 3.5 0.0
|
|---|
| 4128 | 0 S py 1.7 0.0 0.4 0.0 4.9 0.0
|
|---|
| 4129 | 0 S dz2 3.1 0.0 0.1 0.0 1.4 0.0
|
|---|
| 4130 | 0 S dxz 0.0 1.9 0.0 0.9 0.0 0.8
|
|---|
| 4131 | 0 S dyz 0.0 10.7 0.0 0.1 0.0 6.9
|
|---|
| 4132 | 0 S dx2y2 4.3 0.0 0.8 0.0 0.8 0.0
|
|---|
| 4133 | 0 S dxy 4.4 0.0 1.0 0.0 0.2 0.0
|
|---|
| 4134 | 0 S f0 0.0 3.7 0.0 1.3 0.0 16.6
|
|---|
| 4135 | 0 S f+1 0.1 0.0 1.0 0.0 0.0 0.0
|
|---|
| 4136 | 0 S f-1 9.6 0.0 0.0 0.0 1.2 0.0
|
|---|
| 4137 | 0 S f+2 0.0 8.0 0.0 4.2 0.0 8.6
|
|---|
| 4138 | 0 S f-2 0.0 6.4 0.0 2.4 0.0 1.8
|
|---|
| 4139 | 0 S f+3 0.2 0.0 2.5 0.0 0.4 0.0
|
|---|
| 4140 | 0 S f-3 1.9 0.0 0.3 0.0 0.3 0.0
|
|---|
| 4141 | 1 H s 0.9 0.0 2.4 0.0 0.7 0.0
|
|---|
| 4142 | 1 H pz 0.0 0.4 0.0 1.2 0.0 1.3
|
|---|
| 4143 | 1 H px 0.5 0.0 1.3 0.0 0.3 0.0
|
|---|
| 4144 | 1 H py 1.5 0.0 1.7 0.0 0.4 0.0
|
|---|
| 4145 | 1 H dz2 0.3 0.0 0.1 0.0 0.5 0.0
|
|---|
| 4146 | 1 H dxz 0.0 0.5 0.0 0.0 0.0 0.0
|
|---|
| 4147 | 1 H dyz 0.0 0.1 0.0 0.3 0.0 0.0
|
|---|
| 4148 | 1 H dx2y2 0.1 0.0 0.8 0.0 0.0 0.0
|
|---|
| 4149 | 1 H dxy 0.2 0.0 0.2 0.0 0.2 0.0
|
|---|
| 4150 | 2 H s 5.2 0.0 0.6 0.0 8.1 0.0
|
|---|
| 4151 | 2 H pz 0.0 3.3 0.0 5.1 0.0 10.4
|
|---|
| 4152 | 2 H px 0.3 0.0 4.5 0.0 0.4 0.0
|
|---|
| 4153 | 2 H py 4.2 0.0 0.1 0.0 1.6 0.0
|
|---|
| 4154 | 2 H dz2 8.4 0.0 1.4 0.0 0.3 0.0
|
|---|
| 4155 | 2 H dxz 0.0 17.8 0.0 7.0 0.0 0.7
|
|---|
| 4156 | 2 H dyz 0.0 4.5 0.0 3.4 0.0 8.9
|
|---|
| 4157 | 2 H dx2y2 0.7 0.0 0.1 0.0 0.7 0.0
|
|---|
| 4158 | 2 H dxy 0.6 0.0 5.0 0.0 0.0 0.0
|
|---|
| 4159 | 3 N s 0.5 0.0 0.8 0.0 1.9 0.0
|
|---|
| 4160 | 3 N pz 0.0 0.4 0.0 10.8 0.0 1.9
|
|---|
| 4161 | 3 N px 0.6 0.0 5.3 0.0 0.2 0.0
|
|---|
| 4162 | 3 N py 0.2 0.0 0.6 0.0 3.5 0.0
|
|---|
| 4163 | 3 N dz2 0.2 0.0 0.5 0.0 0.6 0.0
|
|---|
| 4164 | 3 N dxz 0.0 1.4 0.0 0.4 0.0 1.4
|
|---|
| 4165 | 3 N dyz 0.0 0.2 0.0 0.9 0.0 0.2
|
|---|
| 4166 | 3 N dx2y2 0.6 0.0 0.4 0.0 0.5 0.0
|
|---|
| 4167 | 3 N dxy 0.5 0.0 0.1 0.0 1.5 0.0
|
|---|
| 4168 | 3 N f0 0.0 0.2 0.0 3.2 0.0 2.2
|
|---|
| 4169 | 3 N f+1 1.3 0.0 1.1 0.0 5.5 0.0
|
|---|
| 4170 | 3 N f-1 0.2 0.0 0.0 0.0 0.2 0.0
|
|---|
| 4171 | 3 N f+2 0.0 0.2 0.0 0.3 0.0 0.0
|
|---|
| 4172 | 3 N f-2 0.0 0.0 0.0 0.2 0.0 0.3
|
|---|
| 4173 | 3 N f+3 0.1 0.0 0.0 0.0 2.0 0.0
|
|---|
| 4174 | 3 N f-3 0.1 0.0 0.1 0.0 0.3 0.0
|
|---|
| 4175 | 4 H s 2.1 1.2 1.2 1.1 2.3 1.3
|
|---|
| 4176 | 4 H pz 0.3 0.1 0.5 6.2 0.9 2.0
|
|---|
| 4177 | 4 H px 0.1 0.1 1.1 1.6 0.6 1.5
|
|---|
| 4178 | 4 H py 0.1 0.2 0.4 0.1 2.6 0.8
|
|---|
| 4179 | 4 H dz2 0.3 0.3 0.3 4.0 0.0 3.1
|
|---|
| 4180 | 4 H dxz 0.6 0.0 0.0 1.1 2.9 0.6
|
|---|
| 4181 | 4 H dyz 1.2 0.3 0.2 0.5 0.1 0.8
|
|---|
| 4182 | 4 H dx2y2 0.1 0.0 0.0 0.0 0.4 0.0
|
|---|
| 4183 | 4 H dxy 0.8 0.0 0.3 0.5 1.5 0.1
|
|---|
| 4184 | 5 H s 2.1 1.2 1.2 1.1 2.3 1.3
|
|---|
| 4185 | 5 H pz 0.3 0.1 0.5 6.2 0.9 2.0
|
|---|
| 4186 | 5 H px 0.1 0.1 1.0 1.6 0.6 1.5
|
|---|
| 4187 | 5 H py 0.1 0.2 0.4 0.1 2.6 0.8
|
|---|
| 4188 | 5 H dz2 0.3 0.3 0.3 4.0 0.0 3.1
|
|---|
| 4189 | 5 H dxz 0.6 0.0 0.0 1.1 2.9 0.6
|
|---|
| 4190 | 5 H dyz 1.2 0.3 0.1 0.5 0.1 0.8
|
|---|
| 4191 | 5 H dx2y2 0.1 0.0 0.0 0.0 0.4 0.0
|
|---|
| 4192 | 5 H dxy 0.8 0.0 0.3 0.5 1.5 0.1
|
|---|
| 4193 | 6 C s 1.9 0.0 10.9 0.0 0.6 0.0
|
|---|
| 4194 | 6 C pz 0.0 0.4 0.0 0.2 0.0 0.1
|
|---|
| 4195 | 6 C px 1.4 0.0 1.9 0.0 2.9 0.0
|
|---|
| 4196 | 6 C py 5.1 0.0 3.5 0.0 0.9 0.0
|
|---|
| 4197 | 6 C dz2 1.6 0.0 0.1 0.0 4.0 0.0
|
|---|
| 4198 | 6 C dxz 0.0 0.6 0.0 5.8 0.0 0.4
|
|---|
| 4199 | 6 C dyz 0.0 0.4 0.0 1.1 0.0 0.4
|
|---|
| 4200 | 6 C dx2y2 0.8 0.0 0.2 0.0 0.7 0.0
|
|---|
| 4201 | 6 C dxy 2.4 0.0 1.5 0.0 5.3 0.0
|
|---|
| 4202 | 6 C f0 0.0 4.1 0.0 0.3 0.0 0.7
|
|---|
| 4203 | 6 C f+1 1.0 0.0 1.5 0.0 0.0 0.0
|
|---|
| 4204 | 6 C f-1 1.5 0.0 1.0 0.0 0.2 0.0
|
|---|
| 4205 | 6 C f+2 0.0 2.4 0.0 0.6 0.0 1.1
|
|---|
| 4206 | 6 C f-2 0.0 2.2 0.0 1.1 0.0 2.1
|
|---|
| 4207 | 6 C f+3 0.0 0.0 0.1 0.0 1.8 0.0
|
|---|
| 4208 | 6 C f-3 0.2 0.0 1.4 0.0 0.8 0.0
|
|---|
| 4209 | 7 H s 2.9 0.0 2.8 0.0 2.0 0.0
|
|---|
| 4210 | 7 H pz 0.0 4.1 0.0 0.5 0.0 1.7
|
|---|
| 4211 | 7 H px 0.2 0.0 0.7 0.0 3.0 0.0
|
|---|
| 4212 | 7 H py 1.6 0.0 3.9 0.0 0.3 0.0
|
|---|
| 4213 | 7 H dz2 3.5 0.0 0.1 0.0 0.2 0.0
|
|---|
| 4214 | 7 H dxz 0.0 6.9 0.0 0.4 0.0 4.5
|
|---|
| 4215 | 7 H dyz 0.0 1.3 0.0 5.8 0.0 0.2
|
|---|
| 4216 | 7 H dx2y2 0.4 0.0 3.5 0.0 3.6 0.0
|
|---|
| 4217 | 7 H dxy 0.3 0.0 0.5 0.0 0.0 0.0
|
|---|
| 4218 | 8 H s 0.8 0.2 6.8 0.4 0.2 0.2
|
|---|
| 4219 | 8 H pz 0.5 0.3 0.5 0.7 0.3 0.1
|
|---|
| 4220 | 8 H px 1.0 1.9 0.4 0.7 0.9 0.4
|
|---|
| 4221 | 8 H py 0.9 0.5 0.2 0.5 0.3 0.6
|
|---|
| 4222 | 8 H dz2 0.0 0.9 1.1 2.4 0.9 0.1
|
|---|
| 4223 | 8 H dxz 0.4 0.8 1.4 0.2 1.0 0.8
|
|---|
| 4224 | 8 H dyz 0.9 0.5 0.1 1.3 0.3 0.7
|
|---|
| 4225 | 8 H dx2y2 0.0 0.9 1.3 0.0 0.4 0.0
|
|---|
| 4226 | 8 H dxy 0.9 0.0 0.0 0.0 0.2 0.0
|
|---|
| 4227 | 9 H s 0.8 0.2 6.8 0.4 0.2 0.2
|
|---|
| 4228 | 9 H pz 0.5 0.3 0.5 0.6 0.3 0.1
|
|---|
| 4229 | 9 H px 1.1 1.9 0.4 0.7 0.9 0.4
|
|---|
| 4230 | 9 H py 0.9 0.5 0.2 0.5 0.3 0.6
|
|---|
| 4231 | 9 H dz2 0.0 0.9 1.1 2.4 0.9 0.1
|
|---|
| 4232 | 9 H dxz 0.4 0.8 1.4 0.2 1.0 0.8
|
|---|
| 4233 | 9 H dyz 0.9 0.5 0.1 1.3 0.3 0.7
|
|---|
| 4234 | 9 H dx2y2 0.0 0.9 1.3 0.0 0.4 0.0
|
|---|
| 4235 | 9 H dxy 0.9 0.0 0.0 0.0 0.2 0.0
|
|---|
| 4236 |
|
|---|
| 4237 | 102 103 104 105 106 107
|
|---|
| 4238 | 0.92410 0.94116 0.94551 0.95956 0.96415 0.97522
|
|---|
| 4239 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4240 | -------- -------- -------- -------- -------- --------
|
|---|
| 4241 | 0 S s 1.0 0.0 1.5 0.1 0.0 1.0
|
|---|
| 4242 | 0 S pz 0.0 0.0 0.0 0.0 0.3 0.0
|
|---|
| 4243 | 0 S px 0.2 0.0 3.0 1.1 0.0 0.4
|
|---|
| 4244 | 0 S py 3.4 0.0 4.7 0.9 0.0 1.3
|
|---|
| 4245 | 0 S dz2 4.2 0.0 1.6 0.8 0.0 0.7
|
|---|
| 4246 | 0 S dxz 0.0 2.0 0.0 0.0 0.3 0.0
|
|---|
| 4247 | 0 S dyz 0.0 1.8 0.0 0.0 0.5 0.0
|
|---|
| 4248 | 0 S dx2y2 0.3 0.0 0.6 0.6 0.0 0.2
|
|---|
| 4249 | 0 S dxy 1.2 0.0 0.2 0.7 0.0 0.2
|
|---|
| 4250 | 0 S f0 0.0 0.0 0.0 0.0 2.2 0.0
|
|---|
| 4251 | 0 S f+1 1.6 0.0 2.4 0.0 0.0 5.2
|
|---|
| 4252 | 0 S f-1 0.5 0.0 2.4 1.3 0.0 2.4
|
|---|
| 4253 | 0 S f+2 0.0 3.3 0.0 0.0 0.2 0.0
|
|---|
| 4254 | 0 S f-2 0.0 0.1 0.0 0.0 1.6 0.0
|
|---|
| 4255 | 0 S f+3 5.7 0.0 0.7 1.9 0.0 2.5
|
|---|
| 4256 | 0 S f-3 0.5 0.0 1.4 1.6 0.0 7.8
|
|---|
| 4257 | 1 H s 0.9 0.0 0.4 0.4 0.0 0.0
|
|---|
| 4258 | 1 H pz 0.0 0.6 0.0 0.0 1.4 0.0
|
|---|
| 4259 | 1 H px 0.7 0.0 0.1 0.1 0.0 0.6
|
|---|
| 4260 | 1 H py 0.2 0.0 1.0 2.2 0.0 10.3
|
|---|
| 4261 | 1 H dz2 1.5 0.0 0.3 1.0 0.0 0.4
|
|---|
| 4262 | 1 H dxz 0.0 0.6 0.0 0.0 0.3 0.0
|
|---|
| 4263 | 1 H dx2y2 0.0 0.0 0.1 0.2 0.0 0.1
|
|---|
| 4264 | 1 H dxy 0.6 0.0 0.4 0.1 0.0 1.2
|
|---|
| 4265 | 2 H s 7.9 0.0 6.6 3.2 0.0 0.8
|
|---|
| 4266 | 2 H pz 0.0 0.2 0.0 0.0 0.3 0.0
|
|---|
| 4267 | 2 H px 3.6 0.0 1.5 5.8 0.0 2.6
|
|---|
| 4268 | 2 H py 1.8 0.0 0.5 0.9 0.0 0.9
|
|---|
| 4269 | 2 H dz2 0.1 0.0 1.6 0.1 0.0 0.9
|
|---|
| 4270 | 2 H dyz 0.0 0.1 0.0 0.0 0.6 0.0
|
|---|
| 4271 | 2 H dx2y2 0.4 0.0 0.3 0.0 0.0 2.2
|
|---|
| 4272 | 2 H dxy 0.8 0.0 0.5 9.2 0.0 2.0
|
|---|
| 4273 | 3 N s 0.3 0.0 3.0 0.6 0.0 1.9
|
|---|
| 4274 | 3 N pz 0.0 1.0 0.0 0.0 5.6 0.0
|
|---|
| 4275 | 3 N px 5.2 0.0 2.1 1.2 0.0 2.0
|
|---|
| 4276 | 3 N py 5.3 0.0 0.7 3.8 0.0 0.9
|
|---|
| 4277 | 3 N dz2 0.3 0.0 0.4 0.0 0.0 2.6
|
|---|
| 4278 | 3 N dxz 0.0 0.1 0.0 0.0 0.9 0.0
|
|---|
| 4279 | 3 N dyz 0.0 0.9 0.0 0.0 1.0 0.0
|
|---|
| 4280 | 3 N dx2y2 0.1 0.0 1.9 0.0 0.0 0.2
|
|---|
| 4281 | 3 N dxy 0.6 0.0 0.4 0.9 0.0 0.0
|
|---|
| 4282 | 3 N f+1 0.2 0.0 0.1 0.3 0.0 0.3
|
|---|
| 4283 | 3 N f-1 0.3 0.0 0.1 2.0 0.0 1.2
|
|---|
| 4284 | 3 N f+2 0.0 0.3 0.0 0.0 3.8 0.0
|
|---|
| 4285 | 3 N f-2 0.0 1.1 0.0 0.0 0.7 0.0
|
|---|
| 4286 | 3 N f+3 0.0 0.0 0.8 0.8 0.0 0.3
|
|---|
| 4287 | 3 N f-3 0.3 0.0 0.5 0.1 0.0 1.1
|
|---|
| 4288 | 4 H s 0.0 0.2 1.9 0.1 0.6 4.5
|
|---|
| 4289 | 4 H pz 0.0 0.3 0.2 0.3 0.5 1.0
|
|---|
| 4290 | 4 H px 0.7 0.5 0.1 0.1 2.9 1.3
|
|---|
| 4291 | 4 H py 2.3 0.3 0.5 0.5 0.1 0.3
|
|---|
| 4292 | 4 H dz2 0.5 0.7 0.3 0.1 0.4 2.6
|
|---|
| 4293 | 4 H dxz 0.3 0.4 0.4 0.1 0.8 0.1
|
|---|
| 4294 | 4 H dyz 3.1 0.4 1.0 0.6 0.0 3.6
|
|---|
| 4295 | 4 H dx2y2 0.0 0.0 0.4 0.7 5.6 0.1
|
|---|
| 4296 | 4 H dxy 0.2 0.7 1.3 0.7 8.3 0.0
|
|---|
| 4297 | 5 H s 0.0 0.2 1.9 0.1 0.6 4.5
|
|---|
| 4298 | 5 H pz 0.0 0.3 0.2 0.3 0.5 1.0
|
|---|
| 4299 | 5 H px 0.7 0.5 0.1 0.1 2.9 1.3
|
|---|
| 4300 | 5 H py 2.3 0.3 0.5 0.5 0.1 0.3
|
|---|
| 4301 | 5 H dz2 0.5 0.7 0.3 0.1 0.4 2.6
|
|---|
| 4302 | 5 H dxz 0.3 0.4 0.4 0.1 0.8 0.1
|
|---|
| 4303 | 5 H dyz 3.1 0.3 1.0 0.6 0.0 3.6
|
|---|
| 4304 | 5 H dx2y2 0.0 0.0 0.4 0.7 5.6 0.1
|
|---|
| 4305 | 5 H dxy 0.2 0.7 1.3 0.7 8.3 0.0
|
|---|
| 4306 | 6 C s 2.0 0.0 1.4 1.3 0.0 0.1
|
|---|
| 4307 | 6 C pz 0.0 1.3 0.0 0.0 0.8 0.0
|
|---|
| 4308 | 6 C px 1.4 0.0 0.6 0.9 0.0 0.4
|
|---|
| 4309 | 6 C py 1.0 0.0 0.1 0.8 0.0 0.1
|
|---|
| 4310 | 6 C dz2 4.5 0.0 1.3 10.9 0.0 4.1
|
|---|
| 4311 | 6 C dxz 0.0 9.7 0.0 0.0 5.4 0.0
|
|---|
| 4312 | 6 C dyz 0.0 6.6 0.0 0.0 6.0 0.0
|
|---|
| 4313 | 6 C dx2y2 6.8 0.0 4.2 3.4 0.0 0.1
|
|---|
| 4314 | 6 C dxy 1.9 0.0 3.1 1.5 0.0 0.7
|
|---|
| 4315 | 6 C f0 0.0 7.3 0.0 0.0 0.0 0.0
|
|---|
| 4316 | 6 C f+1 0.6 0.0 1.8 2.5 0.0 0.1
|
|---|
| 4317 | 6 C f-1 0.3 0.0 0.6 1.1 0.0 0.8
|
|---|
| 4318 | 6 C f+2 0.0 0.1 0.0 0.0 2.2 0.0
|
|---|
| 4319 | 6 C f-2 0.0 3.3 0.0 0.0 0.6 0.0
|
|---|
| 4320 | 6 C f+3 0.1 0.0 3.2 1.0 0.0 1.2
|
|---|
| 4321 | 6 C f-3 0.0 0.0 0.0 0.9 0.0 0.4
|
|---|
| 4322 | 7 H s 1.3 0.0 1.2 4.0 0.0 0.2
|
|---|
| 4323 | 7 H pz 0.0 1.6 0.0 0.0 0.1 0.0
|
|---|
| 4324 | 7 H px 0.6 0.0 1.2 1.2 0.0 0.0
|
|---|
| 4325 | 7 H py 0.7 0.0 3.3 2.4 0.0 1.1
|
|---|
| 4326 | 7 H dz2 0.0 0.0 1.8 0.0 0.0 0.0
|
|---|
| 4327 | 7 H dxz 0.0 0.9 0.0 0.0 0.1 0.0
|
|---|
| 4328 | 7 H dyz 0.0 0.2 0.0 0.0 5.1 0.0
|
|---|
| 4329 | 7 H dx2y2 0.3 0.0 7.6 3.6 0.0 0.0
|
|---|
| 4330 | 7 H dxy 0.3 0.0 4.2 0.7 0.0 4.5
|
|---|
| 4331 | 8 H s 0.9 1.6 0.6 0.8 0.3 0.3
|
|---|
| 4332 | 8 H pz 0.7 1.8 0.4 0.5 0.2 0.5
|
|---|
| 4333 | 8 H px 2.3 3.5 0.8 0.6 2.0 0.3
|
|---|
| 4334 | 8 H py 0.6 4.1 1.7 0.2 0.9 0.4
|
|---|
| 4335 | 8 H dz2 1.8 4.9 0.3 0.5 1.0 0.4
|
|---|
| 4336 | 8 H dxz 0.1 0.9 0.3 1.5 3.3 0.0
|
|---|
| 4337 | 8 H dyz 0.0 1.2 0.4 1.6 0.0 0.6
|
|---|
| 4338 | 8 H dx2y2 0.0 0.4 0.3 1.3 2.3 0.1
|
|---|
| 4339 | 8 H dxy 0.3 6.5 0.1 0.5 0.5 0.0
|
|---|
| 4340 | 9 H s 0.9 1.6 0.6 0.8 0.3 0.3
|
|---|
| 4341 | 9 H pz 0.7 1.8 0.4 0.5 0.2 0.5
|
|---|
| 4342 | 9 H px 2.3 3.5 0.8 0.6 2.0 0.3
|
|---|
| 4343 | 9 H py 0.6 4.1 1.8 0.2 0.9 0.4
|
|---|
| 4344 | 9 H dz2 1.9 4.9 0.3 0.4 1.0 0.4
|
|---|
| 4345 | 9 H dxz 0.1 0.9 0.3 1.5 3.3 0.0
|
|---|
| 4346 | 9 H dyz 0.0 1.1 0.4 1.6 0.0 0.6
|
|---|
| 4347 | 9 H dx2y2 0.0 0.4 0.3 1.3 2.3 0.1
|
|---|
| 4348 | 9 H dxy 0.3 6.5 0.1 0.5 0.5 0.0
|
|---|
| 4349 |
|
|---|
| 4350 | 108 109 110 111 112 113
|
|---|
| 4351 | 0.99104 1.01315 1.03007 1.03970 1.04847 1.05028
|
|---|
| 4352 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4353 | -------- -------- -------- -------- -------- --------
|
|---|
| 4354 | 0 S s 0.0 0.4 0.1 2.3 0.0 6.9
|
|---|
| 4355 | 0 S pz 4.8 0.0 0.0 0.0 0.5 0.0
|
|---|
| 4356 | 0 S px 0.0 0.2 0.1 0.8 0.0 0.2
|
|---|
| 4357 | 0 S py 0.0 3.4 0.4 1.2 0.0 1.5
|
|---|
| 4358 | 0 S dz2 0.0 0.8 0.6 0.1 0.0 1.4
|
|---|
| 4359 | 0 S dxz 0.9 0.0 0.0 0.0 0.1 0.0
|
|---|
| 4360 | 0 S dyz 0.7 0.0 0.0 0.0 0.9 0.0
|
|---|
| 4361 | 0 S dx2y2 0.0 0.7 0.9 0.3 0.0 1.3
|
|---|
| 4362 | 0 S dxy 0.0 2.7 0.2 0.5 0.0 0.4
|
|---|
| 4363 | 0 S f0 8.7 0.0 0.0 0.0 1.4 0.0
|
|---|
| 4364 | 0 S f+1 0.0 3.5 10.9 6.8 0.0 1.7
|
|---|
| 4365 | 0 S f-1 0.0 5.5 0.0 0.1 0.0 7.3
|
|---|
| 4366 | 0 S f+2 5.2 0.0 0.0 0.0 0.7 0.0
|
|---|
| 4367 | 0 S f-2 2.8 0.0 0.0 0.0 0.9 0.0
|
|---|
| 4368 | 0 S f+3 0.0 2.8 0.0 0.4 0.0 0.4
|
|---|
| 4369 | 0 S f-3 0.0 2.8 0.2 1.1 0.0 0.2
|
|---|
| 4370 | 1 H s 0.0 0.4 0.5 2.0 0.0 2.0
|
|---|
| 4371 | 1 H pz 23.5 0.0 0.0 0.0 2.5 0.0
|
|---|
| 4372 | 1 H px 0.0 0.2 1.0 1.1 0.0 1.6
|
|---|
| 4373 | 1 H py 0.0 5.2 1.3 1.9 0.0 3.3
|
|---|
| 4374 | 1 H dz2 0.0 0.8 2.8 0.2 0.0 0.1
|
|---|
| 4375 | 1 H dxz 8.3 0.0 0.0 0.0 1.2 0.0
|
|---|
| 4376 | 1 H dyz 0.7 0.0 0.0 0.0 0.8 0.0
|
|---|
| 4377 | 1 H dx2y2 0.0 0.2 0.0 0.1 0.0 5.2
|
|---|
| 4378 | 1 H dxy 0.0 0.2 0.7 0.7 0.0 0.1
|
|---|
| 4379 | 2 H s 0.0 0.7 0.3 0.3 0.0 1.4
|
|---|
| 4380 | 2 H pz 0.1 0.0 0.0 0.0 0.2 0.0
|
|---|
| 4381 | 2 H px 0.0 0.6 1.9 0.2 0.0 0.6
|
|---|
| 4382 | 2 H py 0.0 0.8 0.4 0.8 0.0 1.7
|
|---|
| 4383 | 2 H dz2 0.0 1.7 0.4 3.5 0.0 6.3
|
|---|
| 4384 | 2 H dxz 1.2 0.0 0.0 0.0 1.5 0.0
|
|---|
| 4385 | 2 H dx2y2 0.0 14.4 0.0 0.7 0.0 8.9
|
|---|
| 4386 | 2 H dxy 0.0 0.1 1.4 0.2 0.0 1.1
|
|---|
| 4387 | 3 N s 0.0 0.9 1.1 5.4 0.0 1.1
|
|---|
| 4388 | 3 N pz 4.8 0.0 0.0 0.0 4.5 0.0
|
|---|
| 4389 | 3 N px 0.0 0.2 1.4 0.3 0.0 0.4
|
|---|
| 4390 | 3 N py 0.0 0.4 7.6 0.9 0.0 2.8
|
|---|
| 4391 | 3 N dz2 0.0 0.3 2.2 3.9 0.0 2.3
|
|---|
| 4392 | 3 N dxz 2.9 0.0 0.0 0.0 15.5 0.0
|
|---|
| 4393 | 3 N dyz 0.2 0.0 0.0 0.0 3.2 0.0
|
|---|
| 4394 | 3 N dx2y2 0.0 0.2 0.4 0.3 0.0 0.2
|
|---|
| 4395 | 3 N dxy 0.0 0.7 0.3 1.0 0.0 1.3
|
|---|
| 4396 | 3 N f0 3.5 0.0 0.0 0.0 0.1 0.0
|
|---|
| 4397 | 3 N f+1 0.0 0.0 0.4 0.1 0.0 0.0
|
|---|
| 4398 | 3 N f-1 0.0 0.1 0.1 0.1 0.0 0.0
|
|---|
| 4399 | 3 N f+2 0.1 0.0 0.0 0.0 2.1 0.0
|
|---|
| 4400 | 3 N f-2 1.8 0.0 0.0 0.0 0.7 0.0
|
|---|
| 4401 | 3 N f+3 0.0 0.6 1.4 0.1 0.0 0.3
|
|---|
| 4402 | 3 N f-3 0.0 0.8 0.4 0.4 0.0 0.2
|
|---|
| 4403 | 4 H s 0.6 0.2 0.5 3.9 2.2 0.5
|
|---|
| 4404 | 4 H pz 0.1 0.1 0.3 0.6 2.6 0.1
|
|---|
| 4405 | 4 H px 0.6 1.1 1.0 0.7 1.0 0.1
|
|---|
| 4406 | 4 H py 0.0 0.6 2.2 0.2 0.8 1.1
|
|---|
| 4407 | 4 H dz2 1.7 0.7 0.3 1.7 4.8 0.7
|
|---|
| 4408 | 4 H dxz 1.8 0.0 6.3 1.7 7.3 0.3
|
|---|
| 4409 | 4 H dyz 0.2 0.3 1.4 0.1 0.9 0.0
|
|---|
| 4410 | 4 H dx2y2 0.6 3.6 0.1 0.2 3.2 1.9
|
|---|
| 4411 | 4 H dxy 0.8 0.6 0.1 0.7 2.4 0.3
|
|---|
| 4412 | 5 H s 0.6 0.2 0.5 3.9 2.2 0.5
|
|---|
| 4413 | 5 H pz 0.1 0.1 0.3 0.6 2.6 0.1
|
|---|
| 4414 | 5 H px 0.6 1.1 1.0 0.7 1.0 0.1
|
|---|
| 4415 | 5 H py 0.0 0.6 2.2 0.2 0.8 1.0
|
|---|
| 4416 | 5 H dz2 1.7 0.7 0.3 1.7 4.8 0.7
|
|---|
| 4417 | 5 H dxz 1.8 0.0 6.3 1.7 7.3 0.3
|
|---|
| 4418 | 5 H dyz 0.2 0.3 1.4 0.1 0.9 0.0
|
|---|
| 4419 | 5 H dx2y2 0.6 3.6 0.1 0.2 3.2 1.9
|
|---|
| 4420 | 5 H dxy 0.8 0.6 0.1 0.7 2.4 0.2
|
|---|
| 4421 | 6 C s 0.0 0.1 2.4 0.1 0.0 0.1
|
|---|
| 4422 | 6 C pz 0.1 0.0 0.0 0.0 1.9 0.0
|
|---|
| 4423 | 6 C px 0.0 1.4 1.6 0.2 0.0 0.8
|
|---|
| 4424 | 6 C py 0.0 0.2 2.2 0.8 0.0 0.8
|
|---|
| 4425 | 6 C dz2 0.0 1.1 0.2 1.7 0.0 1.7
|
|---|
| 4426 | 6 C dxz 0.7 0.0 0.0 0.0 0.0 0.0
|
|---|
| 4427 | 6 C dyz 3.8 0.0 0.0 0.0 1.2 0.0
|
|---|
| 4428 | 6 C dx2y2 0.0 1.3 3.5 3.4 0.0 0.4
|
|---|
| 4429 | 6 C dxy 0.0 0.0 2.0 1.5 0.0 1.0
|
|---|
| 4430 | 6 C f0 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 4431 | 6 C f+1 0.0 0.1 2.3 1.6 0.0 0.0
|
|---|
| 4432 | 6 C f-1 0.0 0.0 0.1 3.6 0.0 0.3
|
|---|
| 4433 | 6 C f+2 0.3 0.0 0.0 0.0 0.7 0.0
|
|---|
| 4434 | 6 C f-2 0.3 0.0 0.0 0.0 0.1 0.0
|
|---|
| 4435 | 6 C f+3 0.0 0.0 1.5 0.2 0.0 0.3
|
|---|
| 4436 | 6 C f-3 0.0 0.6 0.1 0.3 0.0 0.9
|
|---|
| 4437 | 7 H s 0.0 2.9 1.8 0.2 0.0 0.2
|
|---|
| 4438 | 7 H pz 2.7 0.0 0.0 0.0 0.1 0.0
|
|---|
| 4439 | 7 H px 0.0 1.9 1.0 0.4 0.0 0.5
|
|---|
| 4440 | 7 H py 0.0 0.5 0.2 1.3 0.0 0.7
|
|---|
| 4441 | 7 H dz2 0.0 1.1 3.5 11.5 0.0 1.9
|
|---|
| 4442 | 7 H dxz 1.7 0.0 0.0 0.0 1.5 0.0
|
|---|
| 4443 | 7 H dyz 1.5 0.0 0.0 0.0 0.1 0.0
|
|---|
| 4444 | 7 H dx2y2 0.0 3.2 0.2 1.2 0.0 5.7
|
|---|
| 4445 | 7 H dxy 0.0 7.8 0.0 0.4 0.0 2.4
|
|---|
| 4446 | 8 H s 0.2 0.6 0.5 0.2 0.5 0.4
|
|---|
| 4447 | 8 H pz 0.4 0.4 0.1 0.2 0.3 0.3
|
|---|
| 4448 | 8 H px 0.1 0.2 0.1 0.2 0.2 0.1
|
|---|
| 4449 | 8 H py 0.8 0.2 0.5 0.2 0.0 0.0
|
|---|
| 4450 | 8 H dz2 0.2 0.2 0.1 0.0 0.0 3.8
|
|---|
| 4451 | 8 H dxz 0.0 2.6 3.1 0.4 0.0 0.0
|
|---|
| 4452 | 8 H dyz 0.7 0.1 0.0 1.0 1.0 0.1
|
|---|
| 4453 | 8 H dx2y2 0.3 0.3 2.1 3.2 1.5 0.2
|
|---|
| 4454 | 8 H dxy 0.1 1.1 0.0 1.6 0.0 0.2
|
|---|
| 4455 | 9 H s 0.2 0.6 0.5 0.2 0.5 0.5
|
|---|
| 4456 | 9 H pz 0.4 0.4 0.1 0.2 0.3 0.3
|
|---|
| 4457 | 9 H px 0.1 0.2 0.1 0.2 0.2 0.1
|
|---|
| 4458 | 9 H py 0.8 0.2 0.5 0.2 0.0 0.0
|
|---|
| 4459 | 9 H dz2 0.2 0.2 0.1 0.0 0.0 3.8
|
|---|
| 4460 | 9 H dxz 0.0 2.6 3.1 0.4 0.0 0.0
|
|---|
| 4461 | 9 H dyz 0.7 0.1 0.0 1.0 1.0 0.1
|
|---|
| 4462 | 9 H dx2y2 0.3 0.3 2.1 3.1 1.5 0.2
|
|---|
| 4463 | 9 H dxy 0.1 1.1 0.0 1.6 0.0 0.2
|
|---|
| 4464 |
|
|---|
| 4465 | 114 115 116 117 118 119
|
|---|
| 4466 | 1.05936 1.06653 1.07348 1.08935 1.10252 1.11006
|
|---|
| 4467 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4468 | -------- -------- -------- -------- -------- --------
|
|---|
| 4469 | 0 S s 0.0 1.9 0.0 0.0 0.0 1.1
|
|---|
| 4470 | 0 S pz 0.2 0.0 2.4 0.8 0.5 0.0
|
|---|
| 4471 | 0 S px 0.0 0.3 0.0 0.0 0.0 2.0
|
|---|
| 4472 | 0 S py 0.0 0.4 0.0 0.0 0.0 1.0
|
|---|
| 4473 | 0 S dz2 0.0 0.3 0.0 0.0 0.0 1.1
|
|---|
| 4474 | 0 S dxz 3.0 0.0 0.4 1.1 1.2 0.0
|
|---|
| 4475 | 0 S dyz 0.5 0.0 0.6 0.1 0.4 0.0
|
|---|
| 4476 | 0 S dx2y2 0.0 0.2 0.0 0.0 0.0 1.3
|
|---|
| 4477 | 0 S dxy 0.0 0.3 0.0 0.0 0.0 0.2
|
|---|
| 4478 | 0 S f0 1.7 0.0 10.1 5.2 2.0 0.0
|
|---|
| 4479 | 0 S f+1 0.0 0.0 0.0 0.0 0.0 4.6
|
|---|
| 4480 | 0 S f-1 0.0 1.7 0.0 0.0 0.0 4.5
|
|---|
| 4481 | 0 S f+2 8.4 0.0 0.3 1.1 9.9 0.0
|
|---|
| 4482 | 0 S f-2 0.1 0.0 1.8 4.5 2.2 0.0
|
|---|
| 4483 | 0 S f+3 0.0 1.5 0.0 0.0 0.0 2.7
|
|---|
| 4484 | 0 S f-3 0.0 1.3 0.0 0.0 0.0 1.0
|
|---|
| 4485 | 1 H s 0.0 1.0 0.0 0.0 0.0 0.6
|
|---|
| 4486 | 1 H pz 0.3 0.0 1.7 2.4 0.6 0.0
|
|---|
| 4487 | 1 H px 0.0 0.5 0.0 0.0 0.0 0.4
|
|---|
| 4488 | 1 H py 0.0 0.9 0.0 0.0 0.0 1.7
|
|---|
| 4489 | 1 H dz2 0.0 1.0 0.0 0.0 0.0 0.7
|
|---|
| 4490 | 1 H dxz 1.3 0.0 0.1 0.0 1.4 0.0
|
|---|
| 4491 | 1 H dyz 7.4 0.0 2.4 0.6 1.2 0.0
|
|---|
| 4492 | 1 H dx2y2 0.0 0.7 0.0 0.0 0.0 1.2
|
|---|
| 4493 | 1 H dxy 0.0 1.7 0.0 0.0 0.0 1.9
|
|---|
| 4494 | 2 H s 0.0 0.3 0.0 0.0 0.0 0.7
|
|---|
| 4495 | 2 H pz 0.1 0.0 2.0 0.1 0.7 0.0
|
|---|
| 4496 | 2 H px 0.0 1.7 0.0 0.0 0.0 0.2
|
|---|
| 4497 | 2 H py 0.0 2.4 0.0 0.0 0.0 0.1
|
|---|
| 4498 | 2 H dz2 0.0 4.4 0.0 0.0 0.0 18.2
|
|---|
| 4499 | 2 H dxz 18.4 0.0 0.0 8.9 8.0 0.0
|
|---|
| 4500 | 2 H dyz 0.3 0.0 12.9 0.3 3.8 0.0
|
|---|
| 4501 | 2 H dx2y2 0.0 9.2 0.0 0.0 0.0 4.7
|
|---|
| 4502 | 2 H dxy 0.0 7.9 0.0 0.0 0.0 2.3
|
|---|
| 4503 | 3 N s 0.0 0.5 0.0 0.0 0.0 1.1
|
|---|
| 4504 | 3 N pz 4.7 0.0 5.0 0.2 1.6 0.0
|
|---|
| 4505 | 3 N px 0.0 3.3 0.0 0.0 0.0 2.9
|
|---|
| 4506 | 3 N py 0.0 0.3 0.0 0.0 0.0 0.3
|
|---|
| 4507 | 3 N dz2 0.0 1.3 0.0 0.0 0.0 0.7
|
|---|
| 4508 | 3 N dxz 1.2 0.0 1.4 0.4 3.1 0.0
|
|---|
| 4509 | 3 N dyz 1.1 0.0 1.0 2.6 0.1 0.0
|
|---|
| 4510 | 3 N dx2y2 0.0 0.2 0.0 0.0 0.0 0.6
|
|---|
| 4511 | 3 N dxy 0.0 1.4 0.0 0.0 0.0 0.2
|
|---|
| 4512 | 3 N f0 0.4 0.0 0.0 1.1 0.0 0.0
|
|---|
| 4513 | 3 N f+1 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 4514 | 3 N f+2 0.4 0.0 0.7 1.3 1.0 0.0
|
|---|
| 4515 | 3 N f-2 0.2 0.0 0.1 0.1 0.9 0.0
|
|---|
| 4516 | 3 N f+3 0.0 0.3 0.0 0.0 0.0 0.0
|
|---|
| 4517 | 4 H s 1.4 0.4 1.6 1.9 1.7 0.1
|
|---|
| 4518 | 4 H pz 0.3 0.1 0.4 1.0 1.5 0.1
|
|---|
| 4519 | 4 H px 0.2 0.8 0.4 0.1 0.6 0.0
|
|---|
| 4520 | 4 H py 0.0 0.1 0.1 0.1 0.5 0.8
|
|---|
| 4521 | 4 H dz2 1.6 0.8 1.7 2.5 0.3 0.0
|
|---|
| 4522 | 4 H dxz 0.6 1.2 0.4 2.1 1.7 0.2
|
|---|
| 4523 | 4 H dyz 1.5 0.7 3.1 6.5 0.5 0.5
|
|---|
| 4524 | 4 H dx2y2 1.2 0.0 0.0 3.2 12.0 0.0
|
|---|
| 4525 | 4 H dxy 0.9 0.6 0.4 0.4 0.8 1.3
|
|---|
| 4526 | 5 H s 1.3 0.4 1.6 1.9 1.7 0.1
|
|---|
| 4527 | 5 H pz 0.3 0.1 0.4 1.0 1.5 0.1
|
|---|
| 4528 | 5 H px 0.2 0.8 0.4 0.1 0.6 0.0
|
|---|
| 4529 | 5 H py 0.0 0.1 0.1 0.1 0.5 0.8
|
|---|
| 4530 | 5 H dz2 1.6 0.8 1.7 2.5 0.3 0.0
|
|---|
| 4531 | 5 H dxz 0.6 1.2 0.4 2.1 1.7 0.2
|
|---|
| 4532 | 5 H dyz 1.5 0.7 3.1 6.5 0.5 0.5
|
|---|
| 4533 | 5 H dx2y2 1.2 0.0 0.0 3.2 12.0 0.0
|
|---|
| 4534 | 5 H dxy 0.9 0.6 0.4 0.4 0.8 1.2
|
|---|
| 4535 | 6 C s 0.0 0.1 0.0 0.0 0.0 1.8
|
|---|
| 4536 | 6 C pz 0.4 0.0 0.4 1.0 1.1 0.0
|
|---|
| 4537 | 6 C px 0.0 0.5 0.0 0.0 0.0 0.3
|
|---|
| 4538 | 6 C py 0.0 0.3 0.0 0.0 0.0 0.8
|
|---|
| 4539 | 6 C dz2 0.0 0.3 0.0 0.0 0.0 3.8
|
|---|
| 4540 | 6 C dxz 0.3 0.0 2.7 0.1 0.6 0.0
|
|---|
| 4541 | 6 C dyz 3.8 0.0 4.7 1.6 1.7 0.0
|
|---|
| 4542 | 6 C dx2y2 0.0 5.6 0.0 0.0 0.0 0.2
|
|---|
| 4543 | 6 C dxy 0.0 1.0 0.0 0.0 0.0 0.2
|
|---|
| 4544 | 6 C f0 0.1 0.0 0.4 0.0 0.1 0.0
|
|---|
| 4545 | 6 C f+1 0.0 0.7 0.0 0.0 0.0 0.4
|
|---|
| 4546 | 6 C f-1 0.0 0.1 0.0 0.0 0.0 2.6
|
|---|
| 4547 | 6 C f+2 0.6 0.0 0.0 0.3 1.2 0.0
|
|---|
| 4548 | 6 C f-2 0.0 0.0 0.6 0.4 0.8 0.0
|
|---|
| 4549 | 6 C f+3 0.0 1.4 0.0 0.0 0.0 0.1
|
|---|
| 4550 | 6 C f-3 0.0 1.1 0.0 0.0 0.0 0.3
|
|---|
| 4551 | 7 H s 0.0 0.2 0.0 0.0 0.0 0.8
|
|---|
| 4552 | 7 H pz 0.5 0.0 0.5 1.6 0.3 0.0
|
|---|
| 4553 | 7 H px 0.0 0.6 0.0 0.0 0.0 0.6
|
|---|
| 4554 | 7 H py 0.0 1.4 0.0 0.0 0.0 0.7
|
|---|
| 4555 | 7 H dz2 0.0 2.5 0.0 0.0 0.0 1.5
|
|---|
| 4556 | 7 H dxz 0.7 0.0 1.0 6.9 0.1 0.0
|
|---|
| 4557 | 7 H dyz 5.6 0.0 5.9 1.2 1.5 0.0
|
|---|
| 4558 | 7 H dx2y2 0.0 5.2 0.0 0.0 0.0 0.0
|
|---|
| 4559 | 7 H dxy 0.0 7.0 0.0 0.0 0.0 6.0
|
|---|
| 4560 | 8 H s 0.3 0.3 0.2 1.2 1.3 1.8
|
|---|
| 4561 | 8 H pz 0.0 0.8 0.0 1.4 0.3 0.0
|
|---|
| 4562 | 8 H px 0.6 0.1 0.1 0.1 0.2 0.2
|
|---|
| 4563 | 8 H py 0.8 0.1 1.8 0.1 0.2 1.8
|
|---|
| 4564 | 8 H dz2 0.1 1.4 0.7 3.7 0.2 0.9
|
|---|
| 4565 | 8 H dxz 0.6 1.9 0.6 0.7 0.0 0.3
|
|---|
| 4566 | 8 H dyz 0.1 1.5 1.2 1.4 4.3 1.9
|
|---|
| 4567 | 8 H dx2y2 2.8 1.3 5.7 1.4 0.2 0.1
|
|---|
| 4568 | 8 H dxy 6.2 0.4 1.9 0.4 0.6 0.6
|
|---|
| 4569 | 9 H s 0.3 0.3 0.2 1.2 1.3 1.8
|
|---|
| 4570 | 9 H pz 0.0 0.8 0.0 1.4 0.3 0.0
|
|---|
| 4571 | 9 H px 0.6 0.1 0.1 0.1 0.2 0.2
|
|---|
| 4572 | 9 H py 0.8 0.1 1.8 0.1 0.2 1.8
|
|---|
| 4573 | 9 H dz2 0.1 1.4 0.7 3.7 0.2 0.9
|
|---|
| 4574 | 9 H dxz 0.6 1.9 0.6 0.7 0.0 0.2
|
|---|
| 4575 | 9 H dyz 0.1 1.4 1.2 1.4 4.4 1.9
|
|---|
| 4576 | 9 H dx2y2 2.8 1.3 5.7 1.4 0.2 0.1
|
|---|
| 4577 | 9 H dxy 6.2 0.4 1.9 0.4 0.6 0.6
|
|---|
| 4578 |
|
|---|
| 4579 | 120 121 122 123 124 125
|
|---|
| 4580 | 1.11320 1.11738 1.13933 1.15478 1.16976 1.20121
|
|---|
| 4581 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4582 | -------- -------- -------- -------- -------- --------
|
|---|
| 4583 | 0 S s 0.0 0.2 0.5 0.0 4.7 0.9
|
|---|
| 4584 | 0 S pz 1.2 0.0 0.0 1.4 0.0 0.0
|
|---|
| 4585 | 0 S px 0.0 0.1 0.5 0.0 5.1 0.8
|
|---|
| 4586 | 0 S py 0.0 0.6 0.8 0.0 2.3 0.2
|
|---|
| 4587 | 0 S dz2 0.0 0.4 0.4 0.0 1.6 0.7
|
|---|
| 4588 | 0 S dxz 0.1 0.0 0.0 0.5 0.0 0.0
|
|---|
| 4589 | 0 S dyz 0.3 0.0 0.0 0.7 0.0 0.0
|
|---|
| 4590 | 0 S dx2y2 0.0 0.1 0.8 0.0 2.2 0.2
|
|---|
| 4591 | 0 S dxy 0.0 1.0 1.1 0.0 0.1 0.6
|
|---|
| 4592 | 0 S f0 4.3 0.0 0.0 4.7 0.0 0.0
|
|---|
| 4593 | 0 S f+1 0.0 0.8 1.6 0.0 0.6 5.1
|
|---|
| 4594 | 0 S f-1 0.0 0.6 0.4 0.0 8.2 7.9
|
|---|
| 4595 | 0 S f+2 0.8 0.0 0.0 14.3 0.0 0.0
|
|---|
| 4596 | 0 S f-2 1.6 0.0 0.0 3.4 0.0 0.0
|
|---|
| 4597 | 0 S f+3 0.0 0.2 1.7 0.0 1.4 2.6
|
|---|
| 4598 | 0 S f-3 0.0 3.8 0.1 0.0 2.5 6.1
|
|---|
| 4599 | 1 H s 0.0 0.7 1.5 0.0 3.6 2.1
|
|---|
| 4600 | 1 H pz 0.6 0.0 0.0 0.4 0.0 0.0
|
|---|
| 4601 | 1 H px 0.0 0.6 0.1 0.0 1.8 0.7
|
|---|
| 4602 | 1 H py 0.0 0.3 2.3 0.0 0.2 0.3
|
|---|
| 4603 | 1 H dz2 0.0 1.2 0.9 0.0 5.3 0.3
|
|---|
| 4604 | 1 H dxz 0.5 0.0 0.0 0.0 0.0 0.0
|
|---|
| 4605 | 1 H dyz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 4606 | 1 H dx2y2 0.0 0.8 0.7 0.0 3.0 2.9
|
|---|
| 4607 | 1 H dxy 0.0 0.4 0.1 0.0 0.4 0.5
|
|---|
| 4608 | 2 H s 0.0 0.3 0.4 0.0 2.4 0.1
|
|---|
| 4609 | 2 H pz 2.4 0.0 0.0 1.8 0.0 0.0
|
|---|
| 4610 | 2 H px 0.0 0.0 2.4 0.0 0.1 0.1
|
|---|
| 4611 | 2 H py 0.0 0.6 0.1 0.0 1.4 0.0
|
|---|
| 4612 | 2 H dz2 0.0 6.8 0.8 0.0 3.9 2.9
|
|---|
| 4613 | 2 H dxz 1.3 0.0 0.0 2.5 0.0 0.0
|
|---|
| 4614 | 2 H dyz 10.4 0.0 0.0 17.7 0.0 0.0
|
|---|
| 4615 | 2 H dx2y2 0.0 0.0 3.4 0.0 0.1 0.4
|
|---|
| 4616 | 2 H dxy 0.0 0.0 7.8 0.0 0.6 0.0
|
|---|
| 4617 | 3 N s 0.0 1.1 0.0 0.0 3.3 0.5
|
|---|
| 4618 | 3 N pz 0.3 0.0 0.0 1.0 0.0 0.0
|
|---|
| 4619 | 3 N px 0.0 0.4 0.4 0.0 3.5 2.3
|
|---|
| 4620 | 3 N py 0.0 1.9 0.1 0.0 1.3 0.1
|
|---|
| 4621 | 3 N dz2 0.0 1.1 1.5 0.0 0.9 0.2
|
|---|
| 4622 | 3 N dxz 0.4 0.0 0.0 0.3 0.0 0.0
|
|---|
| 4623 | 3 N dyz 0.6 0.0 0.0 0.1 0.0 0.0
|
|---|
| 4624 | 3 N dx2y2 0.0 1.1 0.0 0.0 2.6 1.1
|
|---|
| 4625 | 3 N dxy 0.0 0.1 1.6 0.0 1.6 0.4
|
|---|
| 4626 | 3 N f+1 0.0 0.2 0.0 0.0 0.9 0.1
|
|---|
| 4627 | 3 N f-1 0.0 0.0 0.5 0.0 0.0 0.1
|
|---|
| 4628 | 3 N f+2 0.3 0.0 0.0 0.1 0.0 0.0
|
|---|
| 4629 | 3 N f-2 0.1 0.0 0.0 0.1 0.0 0.0
|
|---|
| 4630 | 3 N f+3 0.0 0.0 0.1 0.0 0.0 0.9
|
|---|
| 4631 | 3 N f-3 0.0 0.3 0.1 0.0 0.8 0.0
|
|---|
| 4632 | 4 H s 0.3 0.8 0.2 0.6 0.2 0.1
|
|---|
| 4633 | 4 H pz 0.3 0.5 0.0 0.2 0.5 0.1
|
|---|
| 4634 | 4 H px 0.1 1.5 0.0 0.2 0.2 0.5
|
|---|
| 4635 | 4 H py 0.6 0.1 0.1 0.1 0.8 0.1
|
|---|
| 4636 | 4 H dz2 1.4 0.0 0.2 0.2 0.1 0.2
|
|---|
| 4637 | 4 H dxz 3.6 3.2 0.0 0.1 1.4 1.2
|
|---|
| 4638 | 4 H dyz 3.1 4.7 0.4 0.2 2.0 0.8
|
|---|
| 4639 | 4 H dx2y2 0.1 0.4 0.1 2.0 1.0 0.1
|
|---|
| 4640 | 4 H dxy 1.4 0.0 0.2 0.3 2.5 0.6
|
|---|
| 4641 | 5 H s 0.3 0.8 0.2 0.6 0.2 0.1
|
|---|
| 4642 | 5 H pz 0.3 0.5 0.0 0.2 0.5 0.1
|
|---|
| 4643 | 5 H px 0.1 1.5 0.0 0.2 0.2 0.5
|
|---|
| 4644 | 5 H py 0.6 0.1 0.1 0.1 0.8 0.1
|
|---|
| 4645 | 5 H dz2 1.4 0.0 0.2 0.2 0.1 0.3
|
|---|
| 4646 | 5 H dxz 3.6 3.2 0.0 0.1 1.4 1.2
|
|---|
| 4647 | 5 H dyz 3.1 4.7 0.4 0.2 2.0 0.8
|
|---|
| 4648 | 5 H dx2y2 0.1 0.4 0.1 2.0 1.0 0.1
|
|---|
| 4649 | 5 H dxy 1.4 0.0 0.2 0.3 2.5 0.6
|
|---|
| 4650 | 6 C s 0.0 0.6 0.6 0.0 0.0 0.7
|
|---|
| 4651 | 6 C pz 3.0 0.0 0.0 0.5 0.0 0.0
|
|---|
| 4652 | 6 C px 0.0 1.3 1.5 0.0 1.1 1.8
|
|---|
| 4653 | 6 C py 0.0 0.6 0.8 0.0 0.5 0.8
|
|---|
| 4654 | 6 C dz2 0.0 0.4 0.6 0.0 0.6 3.2
|
|---|
| 4655 | 6 C dxz 0.4 0.0 0.0 0.1 0.0 0.0
|
|---|
| 4656 | 6 C dyz 0.9 0.0 0.0 0.1 0.0 0.0
|
|---|
| 4657 | 6 C dx2y2 0.0 0.2 1.5 0.0 0.2 0.3
|
|---|
| 4658 | 6 C dxy 0.0 3.1 0.7 0.0 0.1 3.4
|
|---|
| 4659 | 6 C f0 0.2 0.0 0.0 2.3 0.0 0.0
|
|---|
| 4660 | 6 C f+1 0.0 0.2 0.0 0.0 0.6 0.6
|
|---|
| 4661 | 6 C f-1 0.0 0.4 1.9 0.0 0.0 0.8
|
|---|
| 4662 | 6 C f+2 1.5 0.0 0.0 2.0 0.0 0.0
|
|---|
| 4663 | 6 C f-2 2.1 0.0 0.0 0.2 0.0 0.0
|
|---|
| 4664 | 6 C f+3 0.0 2.9 0.2 0.0 0.5 0.7
|
|---|
| 4665 | 6 C f-3 0.0 0.6 2.0 0.0 0.2 0.1
|
|---|
| 4666 | 7 H s 0.0 0.3 2.5 0.0 0.9 0.3
|
|---|
| 4667 | 7 H pz 1.7 0.0 0.0 0.7 0.0 0.0
|
|---|
| 4668 | 7 H px 0.0 1.1 0.2 0.0 0.2 4.2
|
|---|
| 4669 | 7 H py 0.0 1.3 1.8 0.0 0.6 0.8
|
|---|
| 4670 | 7 H dz2 0.0 0.5 14.2 0.0 2.9 2.3
|
|---|
| 4671 | 7 H dxz 0.4 0.0 0.0 2.3 0.0 0.0
|
|---|
| 4672 | 7 H dyz 9.8 0.0 0.0 0.2 0.0 0.0
|
|---|
| 4673 | 7 H dx2y2 0.0 1.6 0.8 0.0 0.1 2.3
|
|---|
| 4674 | 7 H dxy 0.0 0.4 2.4 0.0 0.9 9.4
|
|---|
| 4675 | 8 H s 3.0 0.6 1.0 0.8 0.1 0.4
|
|---|
| 4676 | 8 H pz 0.6 0.0 0.4 0.1 0.2 0.0
|
|---|
| 4677 | 8 H px 0.2 1.8 1.6 0.2 0.0 0.0
|
|---|
| 4678 | 8 H py 0.1 0.5 1.0 0.8 0.1 0.5
|
|---|
| 4679 | 8 H dz2 3.3 0.8 3.3 0.0 2.4 1.7
|
|---|
| 4680 | 8 H dxz 7.8 3.7 3.8 1.5 0.1 1.1
|
|---|
| 4681 | 8 H dyz 0.9 7.2 4.4 0.2 0.2 1.8
|
|---|
| 4682 | 8 H dx2y2 0.5 3.5 0.4 13.8 0.1 1.2
|
|---|
| 4683 | 8 H dxy 0.0 0.0 0.4 0.1 0.2 3.1
|
|---|
| 4684 | 9 H s 3.0 0.6 1.0 0.8 0.1 0.4
|
|---|
| 4685 | 9 H pz 0.6 0.0 0.4 0.1 0.2 0.0
|
|---|
| 4686 | 9 H px 0.2 1.8 1.6 0.2 0.0 0.0
|
|---|
| 4687 | 9 H py 0.1 0.5 1.0 0.8 0.1 0.5
|
|---|
| 4688 | 9 H dz2 3.3 0.8 3.2 0.0 2.4 1.7
|
|---|
| 4689 | 9 H dxz 7.8 3.7 3.8 1.5 0.1 1.1
|
|---|
| 4690 | 9 H dyz 0.9 7.2 4.4 0.2 0.2 1.8
|
|---|
| 4691 | 9 H dx2y2 0.5 3.5 0.4 13.8 0.1 1.2
|
|---|
| 4692 | 9 H dxy 0.0 0.0 0.4 0.1 0.2 3.1
|
|---|
| 4693 |
|
|---|
| 4694 | 126 127 128 129 130 131
|
|---|
| 4695 | 1.20537 1.21684 1.23284 1.24251 1.24344 1.26659
|
|---|
| 4696 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4697 | -------- -------- -------- -------- -------- --------
|
|---|
| 4698 | 0 S s 0.0 2.7 2.6 0.0 4.5 0.2
|
|---|
| 4699 | 0 S pz 0.3 0.0 0.0 0.3 0.0 0.0
|
|---|
| 4700 | 0 S px 0.0 0.4 0.7 0.0 0.2 0.5
|
|---|
| 4701 | 0 S py 0.0 0.5 0.1 0.0 0.4 0.8
|
|---|
| 4702 | 0 S dz2 0.0 0.6 0.8 0.0 1.1 1.9
|
|---|
| 4703 | 0 S dxz 1.2 0.0 0.0 0.3 0.0 0.0
|
|---|
| 4704 | 0 S dyz 1.2 0.0 0.0 0.2 0.0 0.0
|
|---|
| 4705 | 0 S dx2y2 0.0 0.8 0.8 0.0 0.7 2.7
|
|---|
| 4706 | 0 S dxy 0.0 0.3 0.4 0.0 0.3 0.9
|
|---|
| 4707 | 0 S f0 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 4708 | 0 S f+1 0.0 0.2 3.3 0.0 4.8 2.7
|
|---|
| 4709 | 0 S f-1 0.0 3.3 1.2 0.0 0.6 0.1
|
|---|
| 4710 | 0 S f+2 1.8 0.0 0.0 0.3 0.0 0.0
|
|---|
| 4711 | 0 S f-2 33.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 4712 | 0 S f+3 0.0 1.5 3.2 0.0 3.3 0.0
|
|---|
| 4713 | 0 S f-3 0.0 0.1 1.7 0.0 0.0 0.7
|
|---|
| 4714 | 1 H s 0.0 4.0 2.6 0.0 2.2 1.1
|
|---|
| 4715 | 1 H pz 0.1 0.0 0.0 0.2 0.0 0.0
|
|---|
| 4716 | 1 H px 0.0 0.5 3.0 0.0 4.5 0.0
|
|---|
| 4717 | 1 H py 0.0 0.2 2.7 0.0 0.3 1.3
|
|---|
| 4718 | 1 H dz2 0.0 0.1 0.6 0.0 0.7 16.3
|
|---|
| 4719 | 1 H dxz 0.1 0.0 0.0 0.0 0.0 0.0
|
|---|
| 4720 | 1 H dyz 6.2 0.0 0.0 2.5 0.0 0.0
|
|---|
| 4721 | 1 H dx2y2 0.0 5.4 0.1 0.0 0.5 1.5
|
|---|
| 4722 | 1 H dxy 0.0 0.8 1.4 0.0 0.5 0.3
|
|---|
| 4723 | 2 H s 0.0 0.9 0.8 0.0 0.2 0.4
|
|---|
| 4724 | 2 H px 0.0 0.4 1.2 0.0 0.9 0.1
|
|---|
| 4725 | 2 H py 0.0 0.9 0.4 0.0 0.2 0.8
|
|---|
| 4726 | 2 H dz2 0.0 1.1 2.2 0.0 0.5 0.4
|
|---|
| 4727 | 2 H dxz 7.4 0.0 0.0 1.1 0.0 0.0
|
|---|
| 4728 | 2 H dyz 1.0 0.0 0.0 0.7 0.0 0.0
|
|---|
| 4729 | 2 H dx2y2 0.0 0.4 1.5 0.0 0.2 3.0
|
|---|
| 4730 | 2 H dxy 0.0 2.8 9.6 0.0 0.0 0.7
|
|---|
| 4731 | 3 N s 0.0 4.0 1.5 0.0 0.7 0.6
|
|---|
| 4732 | 3 N pz 0.4 0.0 0.0 2.0 0.0 0.0
|
|---|
| 4733 | 3 N px 0.0 1.8 0.1 0.0 1.9 1.4
|
|---|
| 4734 | 3 N py 0.0 3.3 0.2 0.0 0.4 2.1
|
|---|
| 4735 | 3 N dz2 0.0 0.1 1.7 0.0 0.2 15.1
|
|---|
| 4736 | 3 N dxz 0.7 0.0 0.0 3.7 0.0 0.0
|
|---|
| 4737 | 3 N dyz 0.2 0.0 0.0 5.7 0.0 0.0
|
|---|
| 4738 | 3 N dx2y2 0.0 2.8 0.2 0.0 0.5 0.9
|
|---|
| 4739 | 3 N dxy 0.0 1.6 0.6 0.0 1.9 1.2
|
|---|
| 4740 | 3 N f+1 0.0 0.0 0.2 0.0 0.4 0.0
|
|---|
| 4741 | 3 N f-1 0.0 0.8 0.0 0.0 0.3 1.5
|
|---|
| 4742 | 3 N f-2 0.0 0.0 0.0 1.4 0.0 0.0
|
|---|
| 4743 | 3 N f+3 0.0 0.1 0.2 0.0 1.7 1.1
|
|---|
| 4744 | 3 N f-3 0.0 0.3 1.3 0.0 1.9 0.0
|
|---|
| 4745 | 4 H s 0.0 0.3 0.2 0.7 0.2 1.8
|
|---|
| 4746 | 4 H pz 0.1 0.0 0.1 0.1 0.5 0.3
|
|---|
| 4747 | 4 H px 0.1 0.8 0.4 0.7 0.3 2.0
|
|---|
| 4748 | 4 H py 0.2 1.0 0.0 1.1 0.1 0.7
|
|---|
| 4749 | 4 H dz2 0.2 2.7 0.4 0.3 3.5 1.9
|
|---|
| 4750 | 4 H dxz 1.3 2.8 0.5 1.0 1.0 0.4
|
|---|
| 4751 | 4 H dyz 0.2 0.5 0.0 0.7 0.2 1.5
|
|---|
| 4752 | 4 H dx2y2 0.0 0.2 0.8 1.2 0.3 0.0
|
|---|
| 4753 | 4 H dxy 0.0 1.3 3.8 2.5 2.4 0.0
|
|---|
| 4754 | 5 H s 0.0 0.3 0.2 0.7 0.2 1.8
|
|---|
| 4755 | 5 H pz 0.1 0.0 0.1 0.1 0.5 0.3
|
|---|
| 4756 | 5 H px 0.1 0.8 0.4 0.7 0.3 2.0
|
|---|
| 4757 | 5 H py 0.2 1.0 0.0 1.1 0.1 0.7
|
|---|
| 4758 | 5 H dz2 0.2 2.7 0.4 0.3 3.5 1.9
|
|---|
| 4759 | 5 H dxz 1.3 2.8 0.5 1.0 1.0 0.4
|
|---|
| 4760 | 5 H dyz 0.2 0.5 0.0 0.7 0.2 1.5
|
|---|
| 4761 | 5 H dx2y2 0.0 0.2 0.8 1.2 0.3 0.0
|
|---|
| 4762 | 5 H dxy 0.0 1.3 3.8 2.6 2.4 0.0
|
|---|
| 4763 | 6 C s 0.0 0.2 0.1 0.0 0.2 1.4
|
|---|
| 4764 | 6 C pz 1.6 0.0 0.0 0.9 0.0 0.0
|
|---|
| 4765 | 6 C px 0.0 1.6 0.4 0.0 1.4 0.0
|
|---|
| 4766 | 6 C py 0.0 4.8 0.3 0.0 0.9 2.8
|
|---|
| 4767 | 6 C dz2 0.0 0.5 1.6 0.0 1.2 0.9
|
|---|
| 4768 | 6 C dxz 0.6 0.0 0.0 2.3 0.0 0.0
|
|---|
| 4769 | 6 C dyz 1.2 0.0 0.0 5.5 0.0 0.0
|
|---|
| 4770 | 6 C dx2y2 0.0 0.2 0.0 0.0 2.2 6.1
|
|---|
| 4771 | 6 C dxy 0.0 0.1 0.1 0.0 2.9 0.1
|
|---|
| 4772 | 6 C f+1 0.0 1.3 0.0 0.0 0.0 0.0
|
|---|
| 4773 | 6 C f-1 0.0 0.0 0.1 0.0 0.0 0.1
|
|---|
| 4774 | 6 C f+2 0.9 0.0 0.0 0.0 0.0 0.0
|
|---|
| 4775 | 6 C f-2 0.7 0.0 0.0 0.1 0.0 0.0
|
|---|
| 4776 | 6 C f+3 0.0 0.1 1.1 0.0 0.7 0.0
|
|---|
| 4777 | 6 C f-3 0.0 0.2 0.2 0.0 0.3 1.0
|
|---|
| 4778 | 7 H s 0.0 0.2 0.1 0.0 1.2 0.2
|
|---|
| 4779 | 7 H pz 2.2 0.0 0.0 1.0 0.0 0.0
|
|---|
| 4780 | 7 H px 0.0 0.3 0.1 0.0 1.4 0.7
|
|---|
| 4781 | 7 H py 0.0 0.8 0.0 0.0 0.5 0.8
|
|---|
| 4782 | 7 H dz2 0.0 0.2 12.5 0.0 4.6 0.0
|
|---|
| 4783 | 7 H dxz 16.1 0.0 0.0 1.4 0.0 0.0
|
|---|
| 4784 | 7 H dyz 3.3 0.0 0.0 10.1 0.0 0.0
|
|---|
| 4785 | 7 H dx2y2 0.0 2.1 0.2 0.0 6.4 2.4
|
|---|
| 4786 | 7 H dxy 0.0 0.7 11.6 0.0 0.4 0.6
|
|---|
| 4787 | 8 H s 1.4 0.6 0.2 0.7 0.6 0.6
|
|---|
| 4788 | 8 H pz 0.3 0.3 0.0 0.3 0.1 0.8
|
|---|
| 4789 | 8 H px 0.6 0.5 0.2 0.3 1.0 0.3
|
|---|
| 4790 | 8 H py 0.1 1.2 0.4 0.8 0.6 0.1
|
|---|
| 4791 | 8 H dz2 1.6 3.4 0.0 0.1 4.4 0.2
|
|---|
| 4792 | 8 H dxz 0.5 1.6 1.0 1.8 2.2 0.2
|
|---|
| 4793 | 8 H dyz 0.0 0.1 0.5 16.7 0.4 0.2
|
|---|
| 4794 | 8 H dx2y2 2.2 1.7 3.5 0.7 0.3 0.0
|
|---|
| 4795 | 8 H dxy 1.0 3.0 0.1 0.2 1.1 0.0
|
|---|
| 4796 | 9 H s 1.4 0.6 0.2 0.7 0.6 0.6
|
|---|
| 4797 | 9 H pz 0.3 0.3 0.0 0.3 0.1 0.8
|
|---|
| 4798 | 9 H px 0.6 0.5 0.2 0.3 1.0 0.3
|
|---|
| 4799 | 9 H py 0.1 1.2 0.4 0.7 0.7 0.1
|
|---|
| 4800 | 9 H dz2 1.6 3.4 0.0 0.1 4.4 0.2
|
|---|
| 4801 | 9 H dxz 0.5 1.6 1.0 1.9 2.2 0.2
|
|---|
| 4802 | 9 H dyz 0.0 0.1 0.5 16.6 0.4 0.2
|
|---|
| 4803 | 9 H dx2y2 2.2 1.7 3.5 0.6 0.3 0.0
|
|---|
| 4804 | 9 H dxy 1.0 3.0 0.1 0.2 1.1 0.0
|
|---|
| 4805 |
|
|---|
| 4806 | 132 133 134 135 136 137
|
|---|
| 4807 | 1.29355 1.29515 1.30785 1.32307 1.33550 1.35001
|
|---|
| 4808 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4809 | -------- -------- -------- -------- -------- --------
|
|---|
| 4810 | 0 S s 0.1 0.0 0.0 1.5 3.2 0.0
|
|---|
| 4811 | 0 S pz 0.0 0.5 0.1 0.0 0.0 0.6
|
|---|
| 4812 | 0 S px 0.5 0.0 0.0 0.5 0.9 0.0
|
|---|
| 4813 | 0 S py 0.7 0.0 0.0 2.9 2.2 0.0
|
|---|
| 4814 | 0 S dz2 0.2 0.0 0.0 1.0 0.4 0.0
|
|---|
| 4815 | 0 S dxz 0.0 1.0 0.2 0.0 0.0 0.5
|
|---|
| 4816 | 0 S dyz 0.0 1.2 0.1 0.0 0.0 0.3
|
|---|
| 4817 | 0 S dx2y2 2.4 0.0 0.0 1.0 3.8 0.0
|
|---|
| 4818 | 0 S dxy 0.0 0.0 0.0 1.7 0.4 0.0
|
|---|
| 4819 | 0 S f0 0.0 3.2 0.8 0.0 0.0 0.1
|
|---|
| 4820 | 0 S f+1 0.3 0.0 0.0 1.1 0.5 0.0
|
|---|
| 4821 | 0 S f-1 0.5 0.0 0.0 0.8 1.8 0.0
|
|---|
| 4822 | 0 S f+2 0.0 5.0 0.1 0.0 0.0 1.0
|
|---|
| 4823 | 0 S f-2 0.0 4.6 1.2 0.0 0.0 0.8
|
|---|
| 4824 | 0 S f+3 5.1 0.0 0.0 4.6 0.6 0.0
|
|---|
| 4825 | 0 S f-3 2.4 0.0 0.0 7.6 3.3 0.0
|
|---|
| 4826 | 1 H s 2.4 0.0 0.0 1.8 3.0 0.0
|
|---|
| 4827 | 1 H pz 0.0 6.8 0.4 0.0 0.0 1.3
|
|---|
| 4828 | 1 H px 2.2 0.0 0.0 3.0 1.0 0.0
|
|---|
| 4829 | 1 H py 1.4 0.0 0.0 0.0 0.2 0.0
|
|---|
| 4830 | 1 H dz2 2.0 0.0 0.0 1.0 3.0 0.0
|
|---|
| 4831 | 1 H dxz 0.0 9.1 0.2 0.0 0.0 0.5
|
|---|
| 4832 | 1 H dyz 0.0 12.2 0.1 0.0 0.0 9.3
|
|---|
| 4833 | 1 H dx2y2 0.6 0.0 0.0 3.6 3.8 0.0
|
|---|
| 4834 | 1 H dxy 0.0 0.0 0.0 5.1 0.6 0.0
|
|---|
| 4835 | 2 H s 1.8 0.0 0.0 2.3 0.6 0.0
|
|---|
| 4836 | 2 H px 1.6 0.0 0.0 0.0 0.2 0.0
|
|---|
| 4837 | 2 H py 1.4 0.0 0.0 1.5 0.9 0.0
|
|---|
| 4838 | 2 H dz2 1.7 0.0 0.0 0.0 0.0 0.0
|
|---|
| 4839 | 2 H dxz 0.0 0.6 0.0 0.0 0.0 0.9
|
|---|
| 4840 | 2 H dyz 0.0 0.1 0.1 0.0 0.0 0.4
|
|---|
| 4841 | 2 H dx2y2 1.6 0.0 0.0 0.9 4.7 0.0
|
|---|
| 4842 | 2 H dxy 4.3 0.0 0.0 0.4 0.1 0.0
|
|---|
| 4843 | 3 N s 0.5 0.0 0.0 0.2 0.2 0.0
|
|---|
| 4844 | 3 N pz 0.0 1.8 1.4 0.0 0.0 0.3
|
|---|
| 4845 | 3 N px 2.4 0.0 0.0 0.4 1.1 0.0
|
|---|
| 4846 | 3 N py 0.3 0.0 0.0 1.0 0.2 0.0
|
|---|
| 4847 | 3 N dz2 0.2 0.0 0.0 2.2 2.2 0.0
|
|---|
| 4848 | 3 N dxz 0.0 6.7 5.5 0.0 0.0 2.6
|
|---|
| 4849 | 3 N dyz 0.0 0.3 4.1 0.0 0.0 5.6
|
|---|
| 4850 | 3 N dx2y2 5.3 0.0 0.0 7.7 1.1 0.0
|
|---|
| 4851 | 3 N dxy 0.4 0.0 0.0 1.8 5.9 0.0
|
|---|
| 4852 | 3 N f0 0.0 0.1 0.6 0.0 0.0 0.3
|
|---|
| 4853 | 3 N f+1 0.1 0.0 0.0 0.1 0.5 0.0
|
|---|
| 4854 | 3 N f-1 0.0 0.0 0.0 0.5 0.3 0.0
|
|---|
| 4855 | 3 N f+2 0.0 0.5 0.2 0.0 0.0 0.5
|
|---|
| 4856 | 3 N f-2 0.0 0.1 0.1 0.0 0.0 1.9
|
|---|
| 4857 | 3 N f+3 0.1 0.0 0.0 1.3 1.3 0.0
|
|---|
| 4858 | 3 N f-3 0.6 0.0 0.0 0.1 1.4 0.0
|
|---|
| 4859 | 4 H s 0.4 1.8 0.5 0.2 0.4 3.9
|
|---|
| 4860 | 4 H pz 0.0 0.8 0.5 0.6 0.3 0.3
|
|---|
| 4861 | 4 H px 0.8 0.5 1.1 0.4 0.8 0.3
|
|---|
| 4862 | 4 H py 0.1 0.3 2.1 0.4 0.6 2.4
|
|---|
| 4863 | 4 H dz2 4.1 2.8 1.0 0.7 3.3 0.5
|
|---|
| 4864 | 4 H dxz 1.3 1.6 1.6 0.0 0.1 2.2
|
|---|
| 4865 | 4 H dyz 0.9 0.5 8.3 1.2 0.2 6.7
|
|---|
| 4866 | 4 H dx2y2 0.4 0.8 1.0 0.4 2.1 0.8
|
|---|
| 4867 | 4 H dxy 0.4 5.4 5.7 0.1 1.7 0.0
|
|---|
| 4868 | 5 H s 0.4 1.8 0.5 0.2 0.4 3.8
|
|---|
| 4869 | 5 H pz 0.0 0.8 0.5 0.6 0.3 0.3
|
|---|
| 4870 | 5 H px 0.8 0.5 1.1 0.4 0.8 0.3
|
|---|
| 4871 | 5 H py 0.1 0.3 2.1 0.4 0.6 2.4
|
|---|
| 4872 | 5 H dz2 4.2 2.7 1.0 0.7 3.3 0.6
|
|---|
| 4873 | 5 H dxz 1.2 1.7 1.6 0.0 0.1 2.2
|
|---|
| 4874 | 5 H dyz 0.9 0.5 8.3 1.2 0.2 6.7
|
|---|
| 4875 | 5 H dx2y2 0.4 0.8 1.0 0.4 2.1 0.8
|
|---|
| 4876 | 5 H dxy 0.5 5.3 5.7 0.1 1.7 0.0
|
|---|
| 4877 | 6 C s 1.8 0.0 0.0 0.4 1.9 0.0
|
|---|
| 4878 | 6 C pz 0.0 0.5 1.0 0.0 0.0 1.3
|
|---|
| 4879 | 6 C px 1.0 0.0 0.0 1.2 0.6 0.0
|
|---|
| 4880 | 6 C py 2.4 0.0 0.0 3.3 1.3 0.0
|
|---|
| 4881 | 6 C dz2 0.4 0.0 0.0 0.7 0.3 0.0
|
|---|
| 4882 | 6 C dxz 0.0 0.4 1.9 0.0 0.0 1.9
|
|---|
| 4883 | 6 C dyz 0.0 0.1 2.1 0.0 0.0 5.3
|
|---|
| 4884 | 6 C dx2y2 1.3 0.0 0.0 2.4 3.2 0.0
|
|---|
| 4885 | 6 C dxy 0.7 0.0 0.0 0.6 1.7 0.0
|
|---|
| 4886 | 6 C f0 0.0 0.0 0.5 0.0 0.0 1.6
|
|---|
| 4887 | 6 C f+1 0.4 0.0 0.0 0.5 3.5 0.0
|
|---|
| 4888 | 6 C f-1 1.9 0.0 0.0 0.5 0.3 0.0
|
|---|
| 4889 | 6 C f+2 0.0 1.5 0.2 0.0 0.0 1.4
|
|---|
| 4890 | 6 C f-2 0.0 0.1 0.0 0.0 0.0 0.7
|
|---|
| 4891 | 6 C f+3 0.0 0.0 0.0 2.2 0.2 0.0
|
|---|
| 4892 | 6 C f-3 0.4 0.0 0.0 1.2 0.0 0.0
|
|---|
| 4893 | 7 H s 0.6 0.0 0.0 0.7 0.7 0.0
|
|---|
| 4894 | 7 H pz 0.0 0.4 0.2 0.0 0.0 0.1
|
|---|
| 4895 | 7 H px 0.6 0.0 0.0 0.2 0.6 0.0
|
|---|
| 4896 | 7 H py 0.8 0.0 0.0 0.4 2.3 0.0
|
|---|
| 4897 | 7 H dz2 1.8 0.0 0.0 2.4 2.5 0.0
|
|---|
| 4898 | 7 H dxz 0.0 0.1 0.1 0.0 0.0 7.3
|
|---|
| 4899 | 7 H dyz 0.0 5.6 5.5 0.0 0.0 1.1
|
|---|
| 4900 | 7 H dx2y2 8.3 0.0 0.0 1.2 1.3 0.0
|
|---|
| 4901 | 7 H dxy 0.2 0.0 0.0 0.5 1.0 0.0
|
|---|
| 4902 | 8 H s 0.6 0.6 0.9 0.1 1.1 0.3
|
|---|
| 4903 | 8 H pz 0.6 0.1 0.1 0.0 0.9 0.2
|
|---|
| 4904 | 8 H px 0.4 0.3 0.3 0.6 0.2 0.6
|
|---|
| 4905 | 8 H py 0.2 0.1 0.8 0.3 0.1 1.2
|
|---|
| 4906 | 8 H dz2 2.8 0.3 0.2 1.6 0.2 0.4
|
|---|
| 4907 | 8 H dxz 1.1 1.1 11.7 1.0 0.0 2.1
|
|---|
| 4908 | 8 H dyz 0.3 0.6 0.1 0.2 0.2 0.9
|
|---|
| 4909 | 8 H dx2y2 2.6 0.7 0.0 4.3 2.2 0.1
|
|---|
| 4910 | 8 H dxy 0.1 0.6 0.8 0.2 0.3 3.1
|
|---|
| 4911 | 9 H s 0.6 0.6 0.9 0.1 1.1 0.3
|
|---|
| 4912 | 9 H pz 0.6 0.1 0.1 0.0 0.9 0.2
|
|---|
| 4913 | 9 H px 0.4 0.3 0.3 0.6 0.2 0.7
|
|---|
| 4914 | 9 H py 0.2 0.1 0.8 0.3 0.1 1.2
|
|---|
| 4915 | 9 H dz2 2.8 0.2 0.2 1.6 0.2 0.4
|
|---|
| 4916 | 9 H dxz 1.1 1.1 11.7 1.0 0.0 2.1
|
|---|
| 4917 | 9 H dyz 0.2 0.7 0.1 0.2 0.2 0.9
|
|---|
| 4918 | 9 H dx2y2 2.6 0.6 0.0 4.3 2.2 0.1
|
|---|
| 4919 | 9 H dxy 0.1 0.6 0.8 0.2 0.3 3.4
|
|---|
| 4920 |
|
|---|
| 4921 | 138 139 140 141 142 143
|
|---|
| 4922 | 1.35246 1.37254 1.38864 1.41016 1.43418 1.46022
|
|---|
| 4923 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4924 | -------- -------- -------- -------- -------- --------
|
|---|
| 4925 | 0 S s 0.5 0.9 0.0 1.1 0.0 0.9
|
|---|
| 4926 | 0 S pz 0.0 0.0 1.4 0.0 1.6 0.0
|
|---|
| 4927 | 0 S px 0.6 4.5 0.0 0.3 0.0 0.9
|
|---|
| 4928 | 0 S py 0.7 1.1 0.0 1.2 0.0 1.1
|
|---|
| 4929 | 0 S dz2 0.2 2.3 0.0 0.3 0.0 0.2
|
|---|
| 4930 | 0 S dxz 0.0 0.0 0.1 0.0 1.7 0.0
|
|---|
| 4931 | 0 S dyz 0.0 0.0 0.4 0.0 0.5 0.0
|
|---|
| 4932 | 0 S dx2y2 1.8 8.0 0.0 0.6 0.0 0.5
|
|---|
| 4933 | 0 S dxy 1.5 0.1 0.0 1.7 0.0 1.3
|
|---|
| 4934 | 0 S f0 0.0 0.0 2.7 0.0 2.2 0.0
|
|---|
| 4935 | 0 S f+1 2.4 6.1 0.0 0.7 0.0 0.2
|
|---|
| 4936 | 0 S f-1 0.2 0.2 0.0 2.0 0.0 0.4
|
|---|
| 4937 | 0 S f+2 0.0 0.0 0.4 0.0 1.8 0.0
|
|---|
| 4938 | 0 S f-2 0.0 0.0 4.8 0.0 0.4 0.0
|
|---|
| 4939 | 0 S f+3 4.7 0.6 0.0 2.7 0.0 1.1
|
|---|
| 4940 | 0 S f-3 3.4 1.5 0.0 0.7 0.0 1.9
|
|---|
| 4941 | 1 H s 1.2 11.7 0.0 4.8 0.0 0.7
|
|---|
| 4942 | 1 H pz 0.0 0.0 0.1 0.0 3.9 0.0
|
|---|
| 4943 | 1 H px 1.0 3.7 0.0 0.8 0.0 0.0
|
|---|
| 4944 | 1 H py 3.8 0.5 0.0 5.3 0.0 2.4
|
|---|
| 4945 | 1 H dz2 0.3 9.9 0.0 2.0 0.0 0.0
|
|---|
| 4946 | 1 H dxz 0.0 0.0 0.0 0.0 6.0 0.0
|
|---|
| 4947 | 1 H dyz 0.0 0.0 9.0 0.0 2.3 0.0
|
|---|
| 4948 | 1 H dx2y2 0.3 6.5 0.0 3.8 0.0 0.5
|
|---|
| 4949 | 1 H dxy 0.3 0.7 0.0 1.6 0.0 3.6
|
|---|
| 4950 | 2 H s 1.4 1.1 0.0 0.4 0.0 0.5
|
|---|
| 4951 | 2 H pz 0.0 0.0 1.7 0.0 0.2 0.0
|
|---|
| 4952 | 2 H px 1.2 0.0 0.0 0.4 0.0 0.9
|
|---|
| 4953 | 2 H py 0.6 1.1 0.0 0.0 0.0 0.4
|
|---|
| 4954 | 2 H dz2 3.0 0.0 0.0 0.3 0.0 0.0
|
|---|
| 4955 | 2 H dxz 0.0 0.0 3.1 0.0 0.0 0.0
|
|---|
| 4956 | 2 H dyz 0.0 0.0 3.3 0.0 0.3 0.0
|
|---|
| 4957 | 2 H dx2y2 1.5 2.3 0.0 0.2 0.0 0.8
|
|---|
| 4958 | 2 H dxy 4.3 0.1 0.0 0.1 0.0 2.3
|
|---|
| 4959 | 3 N s 0.2 2.4 0.0 0.8 0.0 3.8
|
|---|
| 4960 | 3 N pz 0.0 0.0 0.3 0.0 3.2 0.0
|
|---|
| 4961 | 3 N px 1.0 3.2 0.0 0.7 0.0 2.9
|
|---|
| 4962 | 3 N py 0.1 1.8 0.0 1.2 0.0 1.8
|
|---|
| 4963 | 3 N dz2 1.3 5.5 0.0 1.4 0.0 0.4
|
|---|
| 4964 | 3 N dxz 0.0 0.0 1.2 0.0 2.7 0.0
|
|---|
| 4965 | 3 N dyz 0.0 0.0 0.6 0.0 1.9 0.0
|
|---|
| 4966 | 3 N dx2y2 2.8 0.0 0.0 5.9 0.0 1.2
|
|---|
| 4967 | 3 N dxy 0.1 4.2 0.0 0.0 0.0 2.2
|
|---|
| 4968 | 3 N f+1 0.5 0.0 0.0 0.1 0.0 0.1
|
|---|
| 4969 | 3 N f-1 0.0 0.4 0.0 0.5 0.0 2.5
|
|---|
| 4970 | 3 N f+2 0.0 0.0 0.0 0.0 3.6 0.0
|
|---|
| 4971 | 3 N f-2 0.0 0.0 0.9 0.0 2.5 0.0
|
|---|
| 4972 | 3 N f+3 0.2 1.7 0.0 0.0 0.0 0.2
|
|---|
| 4973 | 3 N f-3 0.0 0.1 0.0 0.5 0.0 0.7
|
|---|
| 4974 | 4 H s 0.4 0.3 0.0 0.2 1.1 1.2
|
|---|
| 4975 | 4 H pz 0.1 1.2 0.1 0.0 0.3 0.1
|
|---|
| 4976 | 4 H px 0.8 0.2 0.1 0.5 0.2 0.0
|
|---|
| 4977 | 4 H py 0.1 0.1 0.1 0.1 0.9 1.4
|
|---|
| 4978 | 4 H dz2 3.2 3.4 0.2 0.0 0.6 0.1
|
|---|
| 4979 | 4 H dxz 0.1 0.1 0.9 0.2 0.7 0.1
|
|---|
| 4980 | 4 H dyz 0.3 0.0 3.7 0.6 0.2 1.3
|
|---|
| 4981 | 4 H dx2y2 0.0 0.0 0.0 5.4 5.0 4.7
|
|---|
| 4982 | 4 H dxy 0.1 1.3 0.2 1.5 1.3 0.3
|
|---|
| 4983 | 5 H s 0.4 0.3 0.0 0.2 1.1 1.2
|
|---|
| 4984 | 5 H pz 0.1 1.2 0.1 0.0 0.3 0.1
|
|---|
| 4985 | 5 H px 0.8 0.2 0.1 0.5 0.2 0.0
|
|---|
| 4986 | 5 H py 0.1 0.1 0.1 0.1 0.9 1.4
|
|---|
| 4987 | 5 H dz2 3.1 3.4 0.2 0.0 0.6 0.1
|
|---|
| 4988 | 5 H dxz 0.1 0.1 0.9 0.2 0.7 0.1
|
|---|
| 4989 | 5 H dyz 0.4 0.0 3.7 0.6 0.2 1.3
|
|---|
| 4990 | 5 H dx2y2 0.0 0.0 0.0 5.4 5.0 4.7
|
|---|
| 4991 | 5 H dxy 0.1 1.3 0.2 1.5 1.3 0.3
|
|---|
| 4992 | 6 C s 2.2 0.5 0.0 1.2 0.0 1.3
|
|---|
| 4993 | 6 C pz 0.0 0.0 0.6 0.0 12.8 0.0
|
|---|
| 4994 | 6 C px 2.3 0.4 0.0 0.2 0.0 9.6
|
|---|
| 4995 | 6 C py 0.5 0.5 0.0 1.0 0.0 4.6
|
|---|
| 4996 | 6 C dz2 1.3 0.1 0.0 0.8 0.0 2.6
|
|---|
| 4997 | 6 C dxz 0.0 0.0 5.4 0.0 0.7 0.0
|
|---|
| 4998 | 6 C dyz 0.0 0.0 0.2 0.0 3.0 0.0
|
|---|
| 4999 | 6 C dx2y2 0.7 0.1 0.0 0.7 0.0 0.1
|
|---|
| 5000 | 6 C dxy 1.1 0.1 0.0 0.5 0.0 1.3
|
|---|
| 5001 | 6 C f0 0.0 0.0 0.5 0.0 3.9 0.0
|
|---|
| 5002 | 6 C f+1 1.8 0.0 0.0 5.3 0.0 0.5
|
|---|
| 5003 | 6 C f-1 0.0 0.1 0.0 1.7 0.0 2.9
|
|---|
| 5004 | 6 C f+2 0.0 0.0 2.2 0.0 0.9 0.0
|
|---|
| 5005 | 6 C f-2 0.0 0.0 1.1 0.0 1.6 0.0
|
|---|
| 5006 | 6 C f+3 0.0 0.0 0.0 2.1 0.0 0.2
|
|---|
| 5007 | 6 C f-3 1.7 1.1 0.0 1.7 0.0 2.9
|
|---|
| 5008 | 7 H s 1.5 0.2 0.0 2.4 0.0 1.3
|
|---|
| 5009 | 7 H pz 0.0 0.0 0.1 0.0 0.7 0.0
|
|---|
| 5010 | 7 H px 2.0 0.0 0.0 1.6 0.0 0.4
|
|---|
| 5011 | 7 H py 0.3 0.3 0.0 0.5 0.0 0.3
|
|---|
| 5012 | 7 H dz2 0.1 0.1 0.0 0.1 0.0 1.5
|
|---|
| 5013 | 7 H dxz 0.0 0.0 5.1 0.0 0.2 0.0
|
|---|
| 5014 | 7 H dyz 0.0 0.0 2.9 0.0 1.0 0.0
|
|---|
| 5015 | 7 H dx2y2 1.6 0.1 0.0 0.7 0.0 1.6
|
|---|
| 5016 | 7 H dxy 6.5 0.0 0.0 0.3 0.0 1.1
|
|---|
| 5017 | 8 H s 1.2 0.1 1.1 0.2 1.6 1.1
|
|---|
| 5018 | 8 H pz 0.5 0.1 0.4 1.5 0.4 0.7
|
|---|
| 5019 | 8 H px 1.8 0.0 0.5 0.8 0.7 1.1
|
|---|
| 5020 | 8 H py 0.2 0.0 0.8 0.3 1.7 0.5
|
|---|
| 5021 | 8 H dz2 0.3 0.0 0.9 2.3 2.2 0.3
|
|---|
| 5022 | 8 H dxz 0.1 0.0 2.6 1.8 0.7 0.2
|
|---|
| 5023 | 8 H dyz 1.3 0.0 3.3 0.5 0.0 1.3
|
|---|
| 5024 | 8 H dx2y2 0.9 0.0 0.0 1.0 1.9 0.0
|
|---|
| 5025 | 8 H dxy 6.4 0.0 11.0 1.9 0.5 1.2
|
|---|
| 5026 | 9 H s 1.2 0.1 1.1 0.2 1.6 1.1
|
|---|
| 5027 | 9 H pz 0.5 0.1 0.4 1.5 0.4 0.7
|
|---|
| 5028 | 9 H px 1.8 0.0 0.5 0.8 0.7 1.1
|
|---|
| 5029 | 9 H py 0.2 0.0 0.8 0.3 1.7 0.5
|
|---|
| 5030 | 9 H dz2 0.3 0.0 1.0 2.3 2.2 0.3
|
|---|
| 5031 | 9 H dxz 0.1 0.0 2.6 1.7 0.7 0.2
|
|---|
| 5032 | 9 H dyz 1.4 0.0 3.3 0.5 0.0 1.3
|
|---|
| 5033 | 9 H dx2y2 0.9 0.0 0.0 1.0 1.9 0.0
|
|---|
| 5034 | 9 H dxy 6.2 0.0 11.0 1.9 0.5 1.2
|
|---|
| 5035 |
|
|---|
| 5036 | 144 145 146 147 148 149
|
|---|
| 5037 | 1.50327 1.52675 1.53535 1.55956 1.61842 1.62854
|
|---|
| 5038 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 5039 | -------- -------- -------- -------- -------- --------
|
|---|
| 5040 | 0 S s 2.5 0.0 1.4 0.0 9.9 0.8
|
|---|
| 5041 | 0 S pz 0.0 0.1 0.0 0.9 0.0 0.0
|
|---|
| 5042 | 0 S px 0.3 0.0 0.5 0.0 4.6 0.1
|
|---|
| 5043 | 0 S py 2.1 0.0 0.9 0.0 2.4 0.9
|
|---|
| 5044 | 0 S dz2 0.0 0.0 0.0 0.0 2.9 0.8
|
|---|
| 5045 | 0 S dxz 0.0 0.1 0.0 3.3 0.0 0.0
|
|---|
| 5046 | 0 S dyz 0.0 0.8 0.0 0.1 0.0 0.0
|
|---|
| 5047 | 0 S dx2y2 6.2 0.0 3.8 0.0 0.2 0.1
|
|---|
| 5048 | 0 S dxy 0.7 0.0 0.2 0.0 0.9 1.1
|
|---|
| 5049 | 0 S f0 0.0 0.1 0.0 0.7 0.0 0.0
|
|---|
| 5050 | 0 S f+1 0.3 0.0 0.6 0.0 0.3 0.0
|
|---|
| 5051 | 0 S f-1 0.9 0.0 0.2 0.0 0.1 0.4
|
|---|
| 5052 | 0 S f+2 0.0 0.1 0.0 1.6 0.0 0.0
|
|---|
| 5053 | 0 S f-2 0.0 1.7 0.0 0.3 0.0 0.0
|
|---|
| 5054 | 0 S f+3 0.8 0.0 4.7 0.0 0.4 0.3
|
|---|
| 5055 | 0 S f-3 1.3 0.0 2.0 0.0 2.2 0.5
|
|---|
| 5056 | 1 H s 4.1 0.0 3.8 0.0 1.5 0.0
|
|---|
| 5057 | 1 H pz 0.0 0.2 0.0 10.4 0.0 0.0
|
|---|
| 5058 | 1 H px 0.4 0.0 0.5 0.0 5.0 0.2
|
|---|
| 5059 | 1 H py 1.0 0.0 4.5 0.0 2.7 3.2
|
|---|
| 5060 | 1 H dz2 0.7 0.0 4.1 0.0 0.4 0.0
|
|---|
| 5061 | 1 H dxz 0.0 0.4 0.0 6.0 0.0 0.0
|
|---|
| 5062 | 1 H dyz 0.0 11.9 0.0 0.9 0.0 0.0
|
|---|
| 5063 | 1 H dx2y2 0.3 0.0 4.5 0.0 0.1 0.0
|
|---|
| 5064 | 1 H dxy 4.1 0.0 0.6 0.0 0.0 0.5
|
|---|
| 5065 | 2 H s 0.7 0.0 0.5 0.0 3.2 0.2
|
|---|
| 5066 | 2 H pz 0.0 0.5 0.0 0.3 0.0 0.0
|
|---|
| 5067 | 2 H px 0.3 0.0 2.0 0.0 10.0 0.2
|
|---|
| 5068 | 2 H py 0.8 0.0 0.6 0.0 0.7 0.1
|
|---|
| 5069 | 2 H dz2 0.2 0.0 0.7 0.0 0.4 0.1
|
|---|
| 5070 | 2 H dxz 0.0 0.1 0.0 0.1 0.0 0.0
|
|---|
| 5071 | 2 H dx2y2 1.2 0.0 2.0 0.0 1.7 0.2
|
|---|
| 5072 | 2 H dxy 0.0 0.0 0.2 0.0 1.2 0.1
|
|---|
| 5073 | 3 N s 1.8 0.0 1.4 0.0 0.5 1.1
|
|---|
| 5074 | 3 N pz 0.0 0.1 0.0 2.8 0.0 0.0
|
|---|
| 5075 | 3 N px 2.6 0.0 1.1 0.0 2.9 1.8
|
|---|
| 5076 | 3 N py 1.9 0.0 0.8 0.0 2.2 2.2
|
|---|
| 5077 | 3 N dz2 0.2 0.0 0.1 0.0 4.0 4.5
|
|---|
| 5078 | 3 N dxz 0.0 1.4 0.0 16.9 0.0 0.0
|
|---|
| 5079 | 3 N dyz 0.0 21.1 0.0 1.9 0.0 0.0
|
|---|
| 5080 | 3 N dx2y2 5.1 0.0 4.9 0.0 4.2 5.8
|
|---|
| 5081 | 3 N dxy 6.5 0.0 5.2 0.0 0.2 2.5
|
|---|
| 5082 | 3 N f0 0.0 0.0 0.0 3.4 0.0 0.0
|
|---|
| 5083 | 3 N f+1 1.1 0.0 1.3 0.0 0.6 5.9
|
|---|
| 5084 | 3 N f-1 0.8 0.0 2.3 0.0 0.5 1.3
|
|---|
| 5085 | 3 N f+2 0.0 1.2 0.0 0.0 0.0 0.0
|
|---|
| 5086 | 3 N f-2 0.0 4.2 0.0 0.5 0.0 0.0
|
|---|
| 5087 | 3 N f+3 0.0 0.0 0.3 0.0 0.6 2.7
|
|---|
| 5088 | 3 N f-3 4.0 0.0 0.1 0.0 0.6 2.8
|
|---|
| 5089 | 4 H s 2.5 0.4 0.0 0.6 0.3 0.9
|
|---|
| 5090 | 4 H pz 1.5 0.0 0.2 0.5 0.5 1.0
|
|---|
| 5091 | 4 H px 0.2 0.2 0.4 0.6 0.6 0.9
|
|---|
| 5092 | 4 H py 0.3 4.3 0.1 1.0 0.7 0.9
|
|---|
| 5093 | 4 H dz2 0.5 0.6 0.8 1.3 0.1 1.9
|
|---|
| 5094 | 4 H dxz 0.1 0.3 0.2 6.5 0.4 1.6
|
|---|
| 5095 | 4 H dyz 0.1 0.7 0.6 0.2 0.9 0.1
|
|---|
| 5096 | 4 H dx2y2 2.6 1.6 0.1 0.1 1.7 0.7
|
|---|
| 5097 | 4 H dxy 0.5 2.1 1.0 0.4 0.1 1.3
|
|---|
| 5098 | 5 H s 2.5 0.4 0.0 0.6 0.3 0.9
|
|---|
| 5099 | 5 H pz 1.5 0.0 0.2 0.5 0.5 1.0
|
|---|
| 5100 | 5 H px 0.2 0.2 0.4 0.6 0.6 0.9
|
|---|
| 5101 | 5 H py 0.3 4.3 0.1 1.0 0.7 0.9
|
|---|
| 5102 | 5 H dz2 0.5 0.6 0.8 1.3 0.1 1.9
|
|---|
| 5103 | 5 H dxz 0.1 0.3 0.1 6.5 0.4 1.6
|
|---|
| 5104 | 5 H dyz 0.1 0.7 0.6 0.2 0.9 0.1
|
|---|
| 5105 | 5 H dx2y2 2.6 1.6 0.1 0.1 1.7 0.7
|
|---|
| 5106 | 5 H dxy 0.5 2.1 1.0 0.4 0.1 1.3
|
|---|
| 5107 | 6 C s 0.3 0.0 1.3 0.0 0.2 1.8
|
|---|
| 5108 | 6 C pz 0.0 2.8 0.0 10.8 0.0 0.0
|
|---|
| 5109 | 6 C px 0.6 0.0 1.3 0.0 1.1 0.5
|
|---|
| 5110 | 6 C py 0.3 0.0 0.7 0.0 1.0 10.3
|
|---|
| 5111 | 6 C dz2 0.0 0.0 0.2 0.0 0.1 0.1
|
|---|
| 5112 | 6 C dxz 0.0 0.3 0.0 1.5 0.0 0.0
|
|---|
| 5113 | 6 C dyz 0.0 4.3 0.0 1.3 0.0 0.0
|
|---|
| 5114 | 6 C dx2y2 0.9 0.0 0.8 0.0 0.3 1.4
|
|---|
| 5115 | 6 C dxy 4.1 0.0 0.6 0.0 0.2 0.0
|
|---|
| 5116 | 6 C f0 0.0 0.2 0.0 0.1 0.0 0.0
|
|---|
| 5117 | 6 C f+1 2.1 0.0 2.8 0.0 0.4 2.4
|
|---|
| 5118 | 6 C f-1 0.2 0.0 3.9 0.0 1.2 5.0
|
|---|
| 5119 | 6 C f+2 0.0 0.0 0.0 0.9 0.0 0.0
|
|---|
| 5120 | 6 C f-2 0.0 7.5 0.0 0.5 0.0 0.0
|
|---|
| 5121 | 6 C f+3 3.3 0.0 1.4 0.0 6.2 4.9
|
|---|
| 5122 | 6 C f-3 6.0 0.0 3.5 0.0 0.0 0.2
|
|---|
| 5123 | 7 H s 2.2 0.0 2.1 0.0 0.2 0.3
|
|---|
| 5124 | 7 H pz 0.0 1.1 0.0 3.5 0.0 0.0
|
|---|
| 5125 | 7 H px 0.1 0.0 0.0 0.0 1.8 0.4
|
|---|
| 5126 | 7 H py 0.5 0.0 0.4 0.0 2.2 1.6
|
|---|
| 5127 | 7 H dz2 0.0 0.0 0.1 0.0 0.3 0.5
|
|---|
| 5128 | 7 H dxz 0.0 4.7 0.0 0.8 0.0 0.0
|
|---|
| 5129 | 7 H dyz 0.0 1.2 0.0 0.4 0.0 0.0
|
|---|
| 5130 | 7 H dx2y2 0.5 0.0 1.8 0.0 3.9 1.1
|
|---|
| 5131 | 7 H dxy 0.1 0.0 1.5 0.0 0.1 0.0
|
|---|
| 5132 | 8 H s 0.1 0.3 1.8 0.9 0.1 0.2
|
|---|
| 5133 | 8 H pz 0.6 0.2 0.8 0.9 0.1 0.1
|
|---|
| 5134 | 8 H px 0.0 0.4 0.2 0.4 0.4 0.1
|
|---|
| 5135 | 8 H py 0.3 0.3 0.6 0.4 0.1 1.5
|
|---|
| 5136 | 8 H dz2 2.6 0.5 0.3 0.2 0.4 0.0
|
|---|
| 5137 | 8 H dxz 0.0 0.2 0.0 0.2 0.1 0.3
|
|---|
| 5138 | 8 H dyz 0.2 3.7 0.7 0.2 0.1 1.1
|
|---|
| 5139 | 8 H dx2y2 0.0 0.1 1.1 0.3 0.3 0.3
|
|---|
| 5140 | 8 H dxy 0.8 1.2 2.1 0.2 0.2 1.5
|
|---|
| 5141 | 9 H s 0.1 0.3 1.8 0.9 0.1 0.2
|
|---|
| 5142 | 9 H pz 0.6 0.2 0.8 0.9 0.1 0.1
|
|---|
| 5143 | 9 H px 0.0 0.4 0.2 0.4 0.4 0.1
|
|---|
| 5144 | 9 H py 0.3 0.3 0.6 0.4 0.1 1.5
|
|---|
| 5145 | 9 H dz2 2.6 0.5 0.2 0.2 0.4 0.0
|
|---|
| 5146 | 9 H dxz 0.0 0.2 0.0 0.2 0.1 0.3
|
|---|
| 5147 | 9 H dyz 0.2 3.6 0.7 0.2 0.1 1.1
|
|---|
| 5148 | 9 H dx2y2 0.0 0.1 1.1 0.3 0.3 0.3
|
|---|
| 5149 | 9 H dxy 0.8 1.2 2.0 0.2 0.2 1.5
|
|---|
| 5150 |
|
|---|
| 5151 | 150 151 152 153 154 155
|
|---|
| 5152 | 1.62893 1.64599 1.65426 1.66010 1.67073 1.67399
|
|---|
| 5153 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 5154 | -------- -------- -------- -------- -------- --------
|
|---|
| 5155 | 0 S s 0.0 1.4 1.6 0.0 0.0 2.4
|
|---|
| 5156 | 0 S pz 2.6 0.0 0.0 0.2 8.5 0.0
|
|---|
| 5157 | 0 S px 0.0 2.3 0.2 0.0 0.0 2.7
|
|---|
| 5158 | 0 S py 0.0 0.8 0.4 0.0 0.0 0.7
|
|---|
| 5159 | 0 S dz2 0.0 1.6 1.7 0.0 0.0 0.8
|
|---|
| 5160 | 0 S dxz 0.1 0.0 0.0 1.7 0.3 0.0
|
|---|
| 5161 | 0 S dyz 2.5 0.0 0.0 1.2 10.9 0.0
|
|---|
| 5162 | 0 S dx2y2 0.0 0.1 0.4 0.0 0.0 0.3
|
|---|
| 5163 | 0 S dxy 0.0 11.1 4.8 0.0 0.0 0.5
|
|---|
| 5164 | 0 S f0 0.7 0.0 0.0 0.1 2.9 0.0
|
|---|
| 5165 | 0 S f+1 0.0 0.3 0.3 0.0 0.0 0.0
|
|---|
| 5166 | 0 S f-1 0.0 0.2 0.1 0.0 0.0 0.5
|
|---|
| 5167 | 0 S f+2 0.7 0.0 0.0 1.0 2.0 0.0
|
|---|
| 5168 | 0 S f-2 1.0 0.0 0.0 0.2 0.7 0.0
|
|---|
| 5169 | 0 S f+3 0.0 5.2 0.6 0.0 0.0 0.0
|
|---|
| 5170 | 0 S f-3 0.0 0.3 2.7 0.0 0.0 1.2
|
|---|
| 5171 | 1 H s 0.0 0.8 0.0 0.0 0.0 1.9
|
|---|
| 5172 | 1 H pz 0.4 0.0 0.0 5.0 1.9 0.0
|
|---|
| 5173 | 1 H px 0.0 0.9 0.4 0.0 0.0 0.5
|
|---|
| 5174 | 1 H py 0.0 0.1 6.9 0.0 0.0 2.0
|
|---|
| 5175 | 1 H dz2 0.0 0.5 0.8 0.0 0.0 2.9
|
|---|
| 5176 | 1 H dxz 0.2 0.0 0.0 0.5 0.3 0.0
|
|---|
| 5177 | 1 H dyz 0.3 0.0 0.0 0.6 0.6 0.0
|
|---|
| 5178 | 1 H dx2y2 0.0 0.6 0.3 0.0 0.0 0.3
|
|---|
| 5179 | 1 H dxy 0.0 3.0 1.5 0.0 0.0 0.1
|
|---|
| 5180 | 2 H s 0.0 1.4 0.4 0.0 0.0 1.6
|
|---|
| 5181 | 2 H pz 10.5 0.0 0.0 1.8 32.5 0.0
|
|---|
| 5182 | 2 H px 0.0 18.9 1.1 0.0 0.0 3.6
|
|---|
| 5183 | 2 H py 0.0 0.1 0.5 0.0 0.0 1.3
|
|---|
| 5184 | 2 H dyz 1.6 0.0 0.0 0.4 5.1 0.0
|
|---|
| 5185 | 2 H dx2y2 0.0 0.1 0.0 0.0 0.0 1.0
|
|---|
| 5186 | 2 H dxy 0.0 3.9 0.6 0.0 0.0 1.1
|
|---|
| 5187 | 3 N s 0.0 1.7 0.1 0.0 0.0 1.8
|
|---|
| 5188 | 3 N pz 0.9 0.0 0.0 0.5 0.1 0.0
|
|---|
| 5189 | 3 N px 0.0 0.5 2.4 0.0 0.0 1.5
|
|---|
| 5190 | 3 N py 0.0 0.3 0.4 0.0 0.0 4.3
|
|---|
| 5191 | 3 N dz2 0.0 2.4 1.2 0.0 0.0 1.4
|
|---|
| 5192 | 3 N dxz 0.7 0.0 0.0 0.8 0.1 0.0
|
|---|
| 5193 | 3 N dyz 4.6 0.0 0.0 0.2 2.2 0.0
|
|---|
| 5194 | 3 N dx2y2 0.0 0.3 4.7 0.0 0.0 0.7
|
|---|
| 5195 | 3 N dxy 0.0 7.8 4.2 0.0 0.0 4.5
|
|---|
| 5196 | 3 N f0 0.0 0.0 0.0 0.3 2.1 0.0
|
|---|
| 5197 | 3 N f+1 0.0 1.9 0.1 0.0 0.0 4.4
|
|---|
| 5198 | 3 N f-1 0.0 0.9 0.0 0.0 0.0 0.0
|
|---|
| 5199 | 3 N f+2 3.1 0.0 0.0 0.5 0.8 0.0
|
|---|
| 5200 | 3 N f-2 6.5 0.0 0.0 1.0 0.3 0.0
|
|---|
| 5201 | 3 N f+3 0.0 0.0 1.4 0.0 0.0 0.1
|
|---|
| 5202 | 3 N f-3 0.0 0.0 0.4 0.0 0.0 0.7
|
|---|
| 5203 | 4 H s 0.2 0.3 0.2 0.0 0.1 0.2
|
|---|
| 5204 | 4 H pz 0.2 0.2 0.3 0.1 0.7 0.9
|
|---|
| 5205 | 4 H px 0.9 0.5 1.4 0.0 0.8 0.1
|
|---|
| 5206 | 4 H py 0.0 0.1 0.3 0.0 0.0 1.5
|
|---|
| 5207 | 4 H dz2 0.1 0.4 0.0 0.0 1.1 0.2
|
|---|
| 5208 | 4 H dxz 0.5 0.1 0.0 0.0 0.5 0.1
|
|---|
| 5209 | 4 H dyz 0.4 0.4 0.5 0.1 0.2 0.6
|
|---|
| 5210 | 4 H dx2y2 0.1 0.2 0.3 0.0 0.1 0.2
|
|---|
| 5211 | 4 H dxy 0.3 1.5 0.7 0.7 0.0 0.2
|
|---|
| 5212 | 5 H s 0.2 0.3 0.2 0.0 0.1 0.2
|
|---|
| 5213 | 5 H pz 0.2 0.2 0.3 0.1 0.7 0.9
|
|---|
| 5214 | 5 H px 0.9 0.5 1.4 0.0 0.8 0.1
|
|---|
| 5215 | 5 H py 0.0 0.1 0.3 0.0 0.0 1.5
|
|---|
| 5216 | 5 H dz2 0.1 0.4 0.0 0.0 1.1 0.2
|
|---|
| 5217 | 5 H dxz 0.5 0.1 0.0 0.0 0.5 0.1
|
|---|
| 5218 | 5 H dyz 0.4 0.4 0.5 0.1 0.2 0.6
|
|---|
| 5219 | 5 H dx2y2 0.1 0.2 0.3 0.0 0.1 0.2
|
|---|
| 5220 | 5 H dxy 0.3 1.5 0.7 0.7 0.0 0.2
|
|---|
| 5221 | 6 C s 0.0 0.5 0.4 0.0 0.0 1.0
|
|---|
| 5222 | 6 C pz 2.5 0.0 0.0 3.2 1.6 0.0
|
|---|
| 5223 | 6 C px 0.0 0.5 12.9 0.0 0.0 4.1
|
|---|
| 5224 | 6 C py 0.0 1.2 1.2 0.0 0.0 9.5
|
|---|
| 5225 | 6 C dz2 0.0 0.7 0.4 0.0 0.0 0.6
|
|---|
| 5226 | 6 C dxz 0.4 0.0 0.0 0.3 0.5 0.0
|
|---|
| 5227 | 6 C dyz 1.8 0.0 0.0 0.0 0.4 0.0
|
|---|
| 5228 | 6 C dx2y2 0.0 0.8 0.9 0.0 0.0 3.5
|
|---|
| 5229 | 6 C dxy 0.0 1.0 0.5 0.0 0.0 1.3
|
|---|
| 5230 | 6 C f0 6.0 0.0 0.0 20.7 1.7 0.0
|
|---|
| 5231 | 6 C f+1 0.0 4.4 2.5 0.0 0.0 1.6
|
|---|
| 5232 | 6 C f-1 0.0 1.8 0.5 0.0 0.0 1.2
|
|---|
| 5233 | 6 C f+2 15.4 0.0 0.0 10.9 0.1 0.0
|
|---|
| 5234 | 6 C f-2 6.3 0.0 0.0 0.4 2.8 0.0
|
|---|
| 5235 | 6 C f+3 0.0 0.4 2.6 0.0 0.0 0.1
|
|---|
| 5236 | 6 C f-3 0.0 1.6 1.9 0.0 0.0 4.8
|
|---|
| 5237 | 7 H s 0.0 2.1 3.1 0.0 0.0 0.5
|
|---|
| 5238 | 7 H pz 1.9 0.0 0.0 1.9 2.3 0.0
|
|---|
| 5239 | 7 H px 0.0 0.8 1.7 0.0 0.0 1.4
|
|---|
| 5240 | 7 H py 0.0 0.4 0.8 0.0 0.0 5.5
|
|---|
| 5241 | 7 H dz2 0.0 0.3 0.2 0.0 0.0 0.5
|
|---|
| 5242 | 7 H dxz 1.0 0.0 0.0 3.5 2.3 0.0
|
|---|
| 5243 | 7 H dyz 7.0 0.0 0.0 0.2 1.2 0.0
|
|---|
| 5244 | 7 H dx2y2 0.0 0.0 2.2 0.0 0.0 0.7
|
|---|
| 5245 | 7 H dxy 0.0 0.4 1.0 0.0 0.0 0.4
|
|---|
| 5246 | 8 H s 3.9 0.2 0.1 0.4 0.9 0.1
|
|---|
| 5247 | 8 H pz 0.3 0.3 0.0 4.4 0.5 0.2
|
|---|
| 5248 | 8 H px 0.2 0.1 3.9 4.3 0.1 0.3
|
|---|
| 5249 | 8 H py 0.0 0.1 1.7 0.0 0.2 3.5
|
|---|
| 5250 | 8 H dz2 0.2 0.2 0.1 7.6 0.2 0.2
|
|---|
| 5251 | 8 H dxz 0.1 0.3 0.0 2.9 0.0 0.1
|
|---|
| 5252 | 8 H dyz 1.2 0.5 0.4 0.3 0.2 0.0
|
|---|
| 5253 | 8 H dx2y2 1.1 0.3 1.4 0.8 0.3 0.3
|
|---|
| 5254 | 8 H dxy 1.0 1.2 2.1 0.0 1.9 0.5
|
|---|
| 5255 | 9 H s 3.9 0.2 0.1 0.4 0.9 0.1
|
|---|
| 5256 | 9 H pz 0.3 0.3 0.0 4.3 0.5 0.2
|
|---|
| 5257 | 9 H px 0.2 0.1 3.9 4.3 0.1 0.3
|
|---|
| 5258 | 9 H py 0.0 0.1 1.7 0.0 0.2 3.5
|
|---|
| 5259 | 9 H dz2 0.2 0.2 0.1 7.6 0.2 0.2
|
|---|
| 5260 | 9 H dxz 0.1 0.3 0.0 2.9 0.0 0.1
|
|---|
| 5261 | 9 H dyz 1.1 0.5 0.4 0.3 0.2 0.0
|
|---|
| 5262 | 9 H dx2y2 1.1 0.3 1.4 0.8 0.3 0.3
|
|---|
| 5263 | 9 H dxy 1.0 1.2 2.1 0.0 1.9 0.4
|
|---|
| 5264 |
|
|---|
| 5265 | 156 157 158 159 160 161
|
|---|
| 5266 | 1.69008 1.70782 1.72787 1.74173 1.79678 1.83676
|
|---|
| 5267 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 5268 | -------- -------- -------- -------- -------- --------
|
|---|
| 5269 | 0 S s 0.0 4.8 0.7 0.0 0.6 1.3
|
|---|
| 5270 | 0 S pz 0.4 0.0 0.0 2.7 0.0 0.0
|
|---|
| 5271 | 0 S px 0.0 0.6 0.9 0.0 0.3 0.9
|
|---|
| 5272 | 0 S py 0.0 1.4 0.1 0.0 1.0 1.6
|
|---|
| 5273 | 0 S dz2 0.0 0.2 0.1 0.0 0.7 1.2
|
|---|
| 5274 | 0 S dxz 0.4 0.0 0.0 8.9 0.0 0.0
|
|---|
| 5275 | 0 S dyz 1.8 0.0 0.0 0.5 0.0 0.0
|
|---|
| 5276 | 0 S dx2y2 0.0 0.3 0.0 0.0 0.2 6.9
|
|---|
| 5277 | 0 S dxy 0.0 0.5 0.2 0.0 9.1 0.6
|
|---|
| 5278 | 0 S f0 0.3 0.0 0.0 0.6 0.0 0.0
|
|---|
| 5279 | 0 S f+1 0.0 0.1 0.2 0.0 0.4 1.0
|
|---|
| 5280 | 0 S f-1 0.0 0.3 0.2 0.0 0.1 3.0
|
|---|
| 5281 | 0 S f+2 1.6 0.0 0.0 4.2 0.0 0.0
|
|---|
| 5282 | 0 S f-2 0.4 0.0 0.0 0.0 0.0 0.0
|
|---|
| 5283 | 0 S f+3 0.0 0.9 0.1 0.0 1.2 1.4
|
|---|
| 5284 | 0 S f-3 0.0 0.4 0.8 0.0 1.5 8.2
|
|---|
| 5285 | 1 H s 0.0 0.3 0.4 0.0 0.6 2.5
|
|---|
| 5286 | 1 H pz 0.7 0.0 0.0 22.5 0.0 0.0
|
|---|
| 5287 | 1 H px 0.0 0.3 0.1 0.0 1.0 0.4
|
|---|
| 5288 | 1 H py 0.0 1.5 0.9 0.0 13.9 1.2
|
|---|
| 5289 | 1 H dz2 0.0 0.9 0.1 0.0 0.2 0.1
|
|---|
| 5290 | 1 H dxz 0.8 0.0 0.0 5.9 0.0 0.0
|
|---|
| 5291 | 1 H dyz 0.1 0.0 0.0 0.1 0.0 0.0
|
|---|
| 5292 | 1 H dx2y2 0.0 0.9 0.2 0.0 0.4 0.5
|
|---|
| 5293 | 1 H dxy 0.0 0.0 2.0 0.0 0.6 4.4
|
|---|
| 5294 | 2 H s 0.0 1.4 0.6 0.0 0.1 12.1
|
|---|
| 5295 | 2 H pz 7.6 0.0 0.0 1.4 0.0 0.0
|
|---|
| 5296 | 2 H px 0.0 2.7 0.9 0.0 2.8 2.9
|
|---|
| 5297 | 2 H py 0.0 0.9 0.4 0.0 0.4 7.6
|
|---|
| 5298 | 2 H dz2 0.0 0.1 0.0 0.0 0.1 0.3
|
|---|
| 5299 | 2 H dyz 0.9 0.0 0.0 0.2 0.0 0.0
|
|---|
| 5300 | 2 H dx2y2 0.0 0.3 0.1 0.0 0.1 1.3
|
|---|
| 5301 | 2 H dxy 0.0 0.6 0.1 0.0 0.6 0.2
|
|---|
| 5302 | 3 N s 0.0 0.7 1.9 0.0 0.7 0.6
|
|---|
| 5303 | 3 N pz 1.4 0.0 0.0 2.1 0.0 0.0
|
|---|
| 5304 | 3 N px 0.0 1.4 1.4 0.0 4.6 1.0
|
|---|
| 5305 | 3 N py 0.0 0.4 2.8 0.0 0.2 0.3
|
|---|
| 5306 | 3 N dz2 0.0 0.5 0.1 0.0 0.3 0.9
|
|---|
| 5307 | 3 N dxz 3.1 0.0 0.0 0.3 0.0 0.0
|
|---|
| 5308 | 3 N dyz 1.8 0.0 0.0 0.6 0.0 0.0
|
|---|
| 5309 | 3 N dx2y2 0.0 0.6 2.0 0.0 0.1 0.7
|
|---|
| 5310 | 3 N dxy 0.0 2.9 0.0 0.0 2.3 6.7
|
|---|
| 5311 | 3 N f0 4.9 0.0 0.0 4.0 0.0 0.0
|
|---|
| 5312 | 3 N f+1 0.0 0.7 2.7 0.0 2.2 1.8
|
|---|
| 5313 | 3 N f-1 0.0 0.1 4.8 0.0 0.1 2.2
|
|---|
| 5314 | 3 N f+2 0.9 0.0 0.0 6.5 0.0 0.0
|
|---|
| 5315 | 3 N f-2 2.1 0.0 0.0 0.4 0.0 0.0
|
|---|
| 5316 | 3 N f+3 0.0 2.1 0.3 0.0 0.7 0.1
|
|---|
| 5317 | 3 N f-3 0.0 2.7 1.7 0.0 0.9 1.4
|
|---|
| 5318 | 4 H s 0.3 0.2 0.8 0.3 0.5 0.9
|
|---|
| 5319 | 4 H pz 1.8 0.7 0.2 1.7 0.8 0.1
|
|---|
| 5320 | 4 H px 0.4 0.1 0.1 3.6 1.7 0.7
|
|---|
| 5321 | 4 H py 0.1 0.3 0.2 0.1 0.3 0.3
|
|---|
| 5322 | 4 H dz2 1.6 0.1 0.1 0.8 0.3 0.0
|
|---|
| 5323 | 4 H dxz 1.2 0.0 0.1 0.6 0.1 0.0
|
|---|
| 5324 | 4 H dyz 0.3 0.1 0.0 0.1 0.1 0.3
|
|---|
| 5325 | 4 H dx2y2 0.2 0.2 0.2 1.2 0.8 0.2
|
|---|
| 5326 | 4 H dxy 0.1 0.6 0.8 0.1 0.0 0.8
|
|---|
| 5327 | 5 H s 0.3 0.2 0.8 0.3 0.5 0.9
|
|---|
| 5328 | 5 H pz 1.8 0.7 0.2 1.7 0.8 0.1
|
|---|
| 5329 | 5 H px 0.4 0.1 0.1 3.6 1.7 0.8
|
|---|
| 5330 | 5 H py 0.1 0.3 0.2 0.1 0.3 0.3
|
|---|
| 5331 | 5 H dz2 1.6 0.1 0.1 0.8 0.3 0.0
|
|---|
| 5332 | 5 H dxz 1.2 0.0 0.1 0.6 0.1 0.0
|
|---|
| 5333 | 5 H dyz 0.3 0.1 0.0 0.1 0.1 0.3
|
|---|
| 5334 | 5 H dx2y2 0.2 0.2 0.2 1.2 0.8 0.2
|
|---|
| 5335 | 5 H dxy 0.1 0.6 0.8 0.1 0.0 0.8
|
|---|
| 5336 | 6 C s 0.0 7.3 12.7 0.0 2.9 0.3
|
|---|
| 5337 | 6 C pz 11.3 0.0 0.0 2.1 0.0 0.0
|
|---|
| 5338 | 6 C px 0.0 2.7 2.1 0.0 1.4 1.3
|
|---|
| 5339 | 6 C py 0.0 1.4 0.1 0.0 3.9 2.1
|
|---|
| 5340 | 6 C dz2 0.0 3.6 3.6 0.0 0.8 0.1
|
|---|
| 5341 | 6 C dxz 2.2 0.0 0.0 1.0 0.0 0.0
|
|---|
| 5342 | 6 C dyz 0.3 0.0 0.0 0.5 0.0 0.0
|
|---|
| 5343 | 6 C dx2y2 0.0 2.1 1.0 0.0 0.6 0.1
|
|---|
| 5344 | 6 C dxy 0.0 0.3 0.3 0.0 4.0 1.7
|
|---|
| 5345 | 6 C f0 2.1 0.0 0.0 1.6 0.0 0.0
|
|---|
| 5346 | 6 C f+1 0.0 4.1 10.9 0.0 4.5 0.2
|
|---|
| 5347 | 6 C f-1 0.0 2.1 10.2 0.0 5.5 0.5
|
|---|
| 5348 | 6 C f+2 9.5 0.0 0.0 3.3 0.0 0.0
|
|---|
| 5349 | 6 C f-2 1.4 0.0 0.0 0.1 0.0 0.0
|
|---|
| 5350 | 6 C f+3 0.0 4.3 0.7 0.0 1.4 0.9
|
|---|
| 5351 | 6 C f-3 0.0 13.4 2.4 0.0 1.7 0.6
|
|---|
| 5352 | 7 H s 0.0 0.4 2.9 0.0 1.1 1.1
|
|---|
| 5353 | 7 H pz 4.4 0.0 0.0 4.4 0.0 0.0
|
|---|
| 5354 | 7 H px 0.0 0.6 0.4 0.0 0.6 1.6
|
|---|
| 5355 | 7 H py 0.0 0.9 0.5 0.0 1.5 0.4
|
|---|
| 5356 | 7 H dz2 0.0 1.5 0.2 0.0 1.5 0.2
|
|---|
| 5357 | 7 H dxz 1.0 0.0 0.0 1.5 0.0 0.0
|
|---|
| 5358 | 7 H dyz 0.3 0.0 0.0 0.2 0.0 0.0
|
|---|
| 5359 | 7 H dx2y2 0.0 0.2 0.1 0.0 0.1 0.3
|
|---|
| 5360 | 7 H dxy 0.0 1.4 0.6 0.0 1.4 0.5
|
|---|
| 5361 | 8 H s 2.8 4.1 3.5 0.5 0.3 0.2
|
|---|
| 5362 | 8 H pz 3.1 1.3 1.4 0.1 0.6 0.1
|
|---|
| 5363 | 8 H px 0.8 0.6 0.6 1.1 0.5 0.3
|
|---|
| 5364 | 8 H py 2.2 0.7 0.2 0.5 2.1 1.3
|
|---|
| 5365 | 8 H dz2 1.0 0.3 0.7 0.2 0.0 0.2
|
|---|
| 5366 | 8 H dxz 0.5 0.2 1.5 0.4 0.2 0.0
|
|---|
| 5367 | 8 H dyz 0.9 0.2 0.8 0.0 1.1 0.1
|
|---|
| 5368 | 8 H dx2y2 1.5 1.0 0.7 0.8 0.1 0.1
|
|---|
| 5369 | 8 H dxy 0.2 0.3 0.4 0.0 0.1 0.7
|
|---|
| 5370 | 9 H s 2.8 4.1 3.5 0.5 0.3 0.2
|
|---|
| 5371 | 9 H pz 3.1 1.3 1.4 0.1 0.6 0.1
|
|---|
| 5372 | 9 H px 0.8 0.6 0.6 1.1 0.5 0.3
|
|---|
| 5373 | 9 H py 2.2 0.7 0.2 0.5 2.1 1.3
|
|---|
| 5374 | 9 H dz2 1.0 0.3 0.7 0.2 0.0 0.2
|
|---|
| 5375 | 9 H dxz 0.5 0.2 1.5 0.4 0.2 0.0
|
|---|
| 5376 | 9 H dyz 0.9 0.2 0.8 0.0 1.1 0.1
|
|---|
| 5377 | 9 H dx2y2 1.5 1.0 0.7 0.8 0.1 0.1
|
|---|
| 5378 | 9 H dxy 0.2 0.3 0.4 0.0 0.1 0.7
|
|---|
| 5379 |
|
|---|
| 5380 | 162 163 164 165 166 167
|
|---|
| 5381 | 1.83917 1.85678 1.88149 1.89030 1.92839 1.97273
|
|---|
| 5382 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 5383 | -------- -------- -------- -------- -------- --------
|
|---|
| 5384 | 0 S s 0.0 8.3 0.0 3.1 0.3 1.8
|
|---|
| 5385 | 0 S pz 0.1 0.0 4.7 0.0 0.0 0.0
|
|---|
| 5386 | 0 S px 0.0 1.7 0.0 0.6 5.9 0.5
|
|---|
| 5387 | 0 S py 0.0 1.1 0.0 10.3 1.8 0.3
|
|---|
| 5388 | 0 S dz2 0.0 8.9 0.0 4.5 0.6 4.8
|
|---|
| 5389 | 0 S dxz 0.2 0.0 3.6 0.0 0.0 0.0
|
|---|
| 5390 | 0 S dyz 0.3 0.0 0.6 0.0 0.0 0.0
|
|---|
| 5391 | 0 S dx2y2 0.0 0.1 0.0 0.5 6.1 0.0
|
|---|
| 5392 | 0 S dxy 0.0 3.7 0.0 0.7 0.1 0.3
|
|---|
| 5393 | 0 S f0 0.1 0.0 0.2 0.0 0.0 0.0
|
|---|
| 5394 | 0 S f+1 0.0 0.6 0.0 0.1 0.9 0.2
|
|---|
| 5395 | 0 S f-1 0.0 0.1 0.0 1.7 0.1 0.2
|
|---|
| 5396 | 0 S f+2 0.1 0.0 3.9 0.0 0.0 0.0
|
|---|
| 5397 | 0 S f-2 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 5398 | 0 S f+3 0.0 0.5 0.0 0.2 2.5 0.4
|
|---|
| 5399 | 0 S f-3 0.0 1.7 0.0 0.1 0.0 0.1
|
|---|
| 5400 | 1 H s 0.0 0.7 0.0 0.2 2.9 0.4
|
|---|
| 5401 | 1 H pz 0.5 0.0 5.0 0.0 0.0 0.0
|
|---|
| 5402 | 1 H px 0.0 1.0 0.0 2.4 7.5 0.5
|
|---|
| 5403 | 1 H py 0.0 4.0 0.0 6.5 0.0 0.0
|
|---|
| 5404 | 1 H dz2 0.0 0.2 0.0 0.6 0.5 0.3
|
|---|
| 5405 | 1 H dxz 0.4 0.0 15.3 0.0 0.0 0.0
|
|---|
| 5406 | 1 H dyz 0.1 0.0 0.6 0.0 0.0 0.0
|
|---|
| 5407 | 1 H dx2y2 0.0 2.7 0.0 2.6 2.7 2.9
|
|---|
| 5408 | 1 H dxy 0.0 2.7 0.0 8.0 0.9 0.7
|
|---|
| 5409 | 2 H s 0.0 1.3 0.0 4.7 1.5 0.0
|
|---|
| 5410 | 2 H pz 0.1 0.0 0.5 0.0 0.0 0.0
|
|---|
| 5411 | 2 H px 0.0 0.1 0.0 3.4 0.1 1.4
|
|---|
| 5412 | 2 H py 0.0 3.0 0.0 5.1 0.9 0.1
|
|---|
| 5413 | 2 H dz2 0.0 0.8 0.0 0.4 0.1 0.1
|
|---|
| 5414 | 2 H dyz 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 5415 | 2 H dx2y2 0.0 0.4 0.0 2.5 0.7 0.0
|
|---|
| 5416 | 2 H dxy 0.0 0.2 0.0 0.3 0.1 0.0
|
|---|
| 5417 | 3 N s 0.0 0.4 0.0 0.7 2.0 0.5
|
|---|
| 5418 | 3 N pz 1.6 0.0 15.0 0.0 0.0 0.0
|
|---|
| 5419 | 3 N px 0.0 5.2 0.0 0.8 5.3 3.2
|
|---|
| 5420 | 3 N py 0.0 0.4 0.0 0.4 2.7 11.7
|
|---|
| 5421 | 3 N dz2 0.0 1.0 0.0 0.4 1.3 2.9
|
|---|
| 5422 | 3 N dxz 0.3 0.0 3.9 0.0 0.0 0.0
|
|---|
| 5423 | 3 N dyz 2.1 0.0 0.8 0.0 0.0 0.0
|
|---|
| 5424 | 3 N dx2y2 0.0 0.9 0.0 1.9 1.7 0.7
|
|---|
| 5425 | 3 N dxy 0.0 0.4 0.0 3.4 0.4 1.7
|
|---|
| 5426 | 3 N f0 2.4 0.0 3.2 0.0 0.0 0.0
|
|---|
| 5427 | 3 N f+1 0.0 0.1 0.0 0.7 15.4 9.3
|
|---|
| 5428 | 3 N f-1 0.0 0.0 0.0 1.8 0.7 5.7
|
|---|
| 5429 | 3 N f+2 2.2 0.0 0.5 0.0 0.0 0.0
|
|---|
| 5430 | 3 N f-2 0.1 0.0 0.5 0.0 0.0 0.0
|
|---|
| 5431 | 3 N f+3 0.0 1.0 0.0 0.0 1.3 2.0
|
|---|
| 5432 | 3 N f-3 0.0 2.5 0.0 0.4 1.1 3.4
|
|---|
| 5433 | 4 H s 0.3 0.3 2.4 0.1 0.3 0.2
|
|---|
| 5434 | 4 H pz 0.3 0.6 2.2 0.4 0.5 0.2
|
|---|
| 5435 | 4 H px 0.1 1.4 8.9 0.0 1.0 1.2
|
|---|
| 5436 | 4 H py 7.2 0.7 0.8 0.0 1.4 7.3
|
|---|
| 5437 | 4 H dz2 0.4 0.3 0.7 0.0 0.8 0.5
|
|---|
| 5438 | 4 H dxz 0.1 0.1 1.0 0.1 1.1 0.8
|
|---|
| 5439 | 4 H dyz 0.3 0.0 0.3 0.5 0.0 0.3
|
|---|
| 5440 | 4 H dx2y2 0.7 0.1 0.3 0.1 0.3 0.0
|
|---|
| 5441 | 4 H dxy 0.2 0.3 0.3 0.1 0.2 0.2
|
|---|
| 5442 | 5 H s 0.3 0.3 2.4 0.1 0.3 0.2
|
|---|
| 5443 | 5 H pz 0.3 0.6 2.2 0.4 0.5 0.2
|
|---|
| 5444 | 5 H px 0.1 1.4 8.9 0.0 1.0 1.2
|
|---|
| 5445 | 5 H py 7.3 0.7 0.8 0.0 1.4 7.3
|
|---|
| 5446 | 5 H dz2 0.4 0.3 0.7 0.0 0.8 0.5
|
|---|
| 5447 | 5 H dxz 0.1 0.1 1.0 0.1 1.1 0.8
|
|---|
| 5448 | 5 H dyz 0.3 0.0 0.3 0.5 0.0 0.3
|
|---|
| 5449 | 5 H dx2y2 0.7 0.1 0.3 0.1 0.3 0.0
|
|---|
| 5450 | 5 H dxy 0.2 0.3 0.3 0.1 0.2 0.2
|
|---|
| 5451 | 6 C s 0.0 0.2 0.0 0.6 2.8 3.7
|
|---|
| 5452 | 6 C pz 4.4 0.0 0.3 0.0 0.0 0.0
|
|---|
| 5453 | 6 C px 0.0 5.1 0.0 2.6 0.4 0.8
|
|---|
| 5454 | 6 C py 0.0 1.4 0.0 0.3 1.7 1.1
|
|---|
| 5455 | 6 C dz2 0.0 1.0 0.0 2.9 0.8 0.4
|
|---|
| 5456 | 6 C dxz 12.7 0.0 0.1 0.0 0.0 0.0
|
|---|
| 5457 | 6 C dyz 5.9 0.0 0.2 0.0 0.0 0.0
|
|---|
| 5458 | 6 C dx2y2 0.0 0.1 0.0 0.4 1.0 0.4
|
|---|
| 5459 | 6 C dxy 0.0 8.1 0.0 0.6 0.5 0.3
|
|---|
| 5460 | 6 C f0 3.5 0.0 0.1 0.0 0.0 0.0
|
|---|
| 5461 | 6 C f+1 0.0 0.3 0.0 0.9 3.5 1.2
|
|---|
| 5462 | 6 C f-1 0.0 1.1 0.0 1.8 0.3 0.3
|
|---|
| 5463 | 6 C f+2 0.4 0.0 0.5 0.0 0.0 0.0
|
|---|
| 5464 | 6 C f-2 12.0 0.0 0.8 0.0 0.0 0.0
|
|---|
| 5465 | 6 C f+3 0.0 3.7 0.0 1.8 0.2 2.2
|
|---|
| 5466 | 6 C f-3 0.0 0.5 0.0 1.7 0.3 4.7
|
|---|
| 5467 | 7 H s 0.0 1.7 0.0 1.2 1.4 0.7
|
|---|
| 5468 | 7 H pz 0.6 0.0 0.3 0.0 0.0 0.0
|
|---|
| 5469 | 7 H px 0.0 5.8 0.0 1.6 0.7 0.6
|
|---|
| 5470 | 7 H py 0.0 1.0 0.0 2.6 0.9 2.9
|
|---|
| 5471 | 7 H dz2 0.0 0.5 0.0 0.0 1.0 0.2
|
|---|
| 5472 | 7 H dxz 0.1 0.0 0.3 0.0 0.0 0.0
|
|---|
| 5473 | 7 H dyz 1.2 0.0 0.1 0.0 0.0 0.0
|
|---|
| 5474 | 7 H dx2y2 0.0 0.0 0.0 0.2 0.3 0.6
|
|---|
| 5475 | 7 H dxy 0.0 0.7 0.0 2.6 0.8 0.7
|
|---|
| 5476 | 8 H s 2.5 0.4 0.5 0.2 0.1 0.0
|
|---|
| 5477 | 8 H pz 5.4 0.3 0.1 0.4 0.1 0.1
|
|---|
| 5478 | 8 H px 2.8 1.3 0.2 0.9 0.1 0.0
|
|---|
| 5479 | 8 H py 0.9 0.2 1.2 0.1 0.6 0.2
|
|---|
| 5480 | 8 H dz2 0.0 0.0 0.0 0.6 0.2 0.0
|
|---|
| 5481 | 8 H dxz 1.2 0.1 0.0 0.3 0.5 0.1
|
|---|
| 5482 | 8 H dyz 0.4 0.3 0.1 0.1 0.1 0.0
|
|---|
| 5483 | 8 H dx2y2 0.1 0.1 0.0 0.3 0.2 0.1
|
|---|
| 5484 | 8 H dxy 1.3 0.0 0.1 0.2 0.0 0.1
|
|---|
| 5485 | 9 H s 2.5 0.4 0.5 0.2 0.1 0.0
|
|---|
| 5486 | 9 H pz 5.4 0.3 0.1 0.4 0.1 0.1
|
|---|
| 5487 | 9 H px 2.8 1.3 0.3 0.9 0.1 0.0
|
|---|
| 5488 | 9 H py 0.9 0.2 1.2 0.1 0.6 0.2
|
|---|
| 5489 | 9 H dz2 0.0 0.0 0.0 0.6 0.2 0.0
|
|---|
| 5490 | 9 H dxz 1.2 0.1 0.0 0.3 0.5 0.1
|
|---|
| 5491 | 9 H dyz 0.4 0.3 0.1 0.1 0.1 0.0
|
|---|
| 5492 | 9 H dx2y2 0.1 0.1 0.0 0.3 0.2 0.1
|
|---|
| 5493 | 9 H dxy 1.3 0.0 0.1 0.2 0.0 0.1
|
|---|
| 5494 |
|
|---|
| 5495 | 168 169 170 171 172 173
|
|---|
| 5496 | 1.99865 2.00750 2.02646 2.03120 2.05467 2.05625
|
|---|
| 5497 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 5498 | -------- -------- -------- -------- -------- --------
|
|---|
| 5499 | 0 S s 0.0 1.9 0.2 0.0 0.4 0.0
|
|---|
| 5500 | 0 S pz 0.7 0.0 0.0 1.7 0.0 0.2
|
|---|
| 5501 | 0 S px 0.0 0.9 0.6 0.0 0.9 0.0
|
|---|
| 5502 | 0 S py 0.0 0.2 2.4 0.0 0.1 0.0
|
|---|
| 5503 | 0 S dz2 0.0 20.0 7.5 0.0 13.1 0.0
|
|---|
| 5504 | 0 S dxz 2.3 0.0 0.0 2.8 0.0 0.1
|
|---|
| 5505 | 0 S dyz 8.7 0.0 0.0 1.7 0.0 20.7
|
|---|
| 5506 | 0 S dx2y2 0.0 2.0 0.1 0.0 3.3 0.0
|
|---|
| 5507 | 0 S dxy 0.0 1.1 2.0 0.0 1.4 0.0
|
|---|
| 5508 | 0 S f0 0.2 0.0 0.0 0.1 0.0 0.4
|
|---|
| 5509 | 0 S f+1 0.0 0.3 0.2 0.0 0.0 0.0
|
|---|
| 5510 | 0 S f-1 0.0 0.1 0.0 0.0 0.4 0.0
|
|---|
| 5511 | 0 S f+2 0.0 0.0 0.0 0.6 0.0 1.4
|
|---|
| 5512 | 0 S f-2 0.0 0.0 0.0 0.4 0.0 0.3
|
|---|
| 5513 | 0 S f+3 0.0 0.3 0.4 0.0 0.7 0.0
|
|---|
| 5514 | 0 S f-3 0.0 3.4 2.1 0.0 0.1 0.0
|
|---|
| 5515 | 1 H s 0.0 1.4 0.0 0.0 1.2 0.0
|
|---|
| 5516 | 1 H pz 0.2 0.0 0.0 0.8 0.0 0.2
|
|---|
| 5517 | 1 H px 0.0 1.2 1.8 0.0 0.2 0.0
|
|---|
| 5518 | 1 H py 0.0 1.5 1.0 0.0 0.6 0.0
|
|---|
| 5519 | 1 H dz2 0.0 0.1 0.2 0.0 0.3 0.0
|
|---|
| 5520 | 1 H dxz 0.1 0.0 0.0 2.1 0.0 1.3
|
|---|
| 5521 | 1 H dyz 0.0 0.0 0.0 0.1 0.0 0.1
|
|---|
| 5522 | 1 H dx2y2 0.0 3.8 0.9 0.0 0.1 0.0
|
|---|
| 5523 | 1 H dxy 0.0 0.1 2.0 0.0 0.4 0.0
|
|---|
| 5524 | 2 H s 0.0 0.5 0.1 0.0 0.1 0.0
|
|---|
| 5525 | 2 H pz 0.3 0.0 0.0 0.0 0.0 0.6
|
|---|
| 5526 | 2 H px 0.0 1.7 0.1 0.0 0.3 0.0
|
|---|
| 5527 | 2 H py 0.0 0.4 0.1 0.0 0.1 0.0
|
|---|
| 5528 | 2 H dyz 0.1 0.0 0.0 0.0 0.0 0.3
|
|---|
| 5529 | 2 H dx2y2 0.0 0.2 0.6 0.0 0.1 0.0
|
|---|
| 5530 | 2 H dxy 0.0 0.1 0.1 0.0 0.1 0.0
|
|---|
| 5531 | 3 N s 0.0 2.5 1.1 0.0 1.1 0.0
|
|---|
| 5532 | 3 N pz 3.5 0.0 0.0 1.0 0.0 3.8
|
|---|
| 5533 | 3 N px 0.0 0.2 0.2 0.0 2.8 0.0
|
|---|
| 5534 | 3 N py 0.0 0.4 0.2 0.0 1.5 0.0
|
|---|
| 5535 | 3 N dz2 0.0 0.2 0.8 0.0 0.9 0.0
|
|---|
| 5536 | 3 N dxz 1.3 0.0 0.0 1.0 0.0 1.0
|
|---|
| 5537 | 3 N dyz 2.4 0.0 0.0 4.9 0.0 0.7
|
|---|
| 5538 | 3 N dx2y2 0.0 1.3 1.4 0.0 1.8 0.0
|
|---|
| 5539 | 3 N dxy 0.0 3.3 6.2 0.0 0.3 0.0
|
|---|
| 5540 | 3 N f0 3.9 0.0 0.0 0.0 0.0 5.1
|
|---|
| 5541 | 3 N f+1 0.0 4.3 1.6 0.0 1.0 0.0
|
|---|
| 5542 | 3 N f-1 0.0 1.4 5.5 0.0 12.9 0.0
|
|---|
| 5543 | 3 N f+2 3.8 0.0 0.0 1.7 0.0 2.5
|
|---|
| 5544 | 3 N f-2 0.2 0.0 0.0 5.5 0.0 0.2
|
|---|
| 5545 | 3 N f+3 0.0 1.0 0.8 0.0 17.5 0.0
|
|---|
| 5546 | 3 N f-3 0.0 0.2 3.8 0.0 1.0 0.0
|
|---|
| 5547 | 4 H s 0.3 0.9 0.1 0.7 0.4 0.7
|
|---|
| 5548 | 4 H pz 2.9 0.2 0.2 0.3 0.1 0.4
|
|---|
| 5549 | 4 H px 0.3 0.2 0.1 0.6 0.4 3.2
|
|---|
| 5550 | 4 H py 1.3 0.3 0.1 1.0 0.0 0.3
|
|---|
| 5551 | 4 H dz2 0.9 0.0 0.0 0.0 0.1 0.0
|
|---|
| 5552 | 4 H dxz 0.5 0.1 0.1 0.1 0.1 0.5
|
|---|
| 5553 | 4 H dyz 0.1 0.1 0.4 0.2 0.9 0.0
|
|---|
| 5554 | 4 H dx2y2 0.8 0.3 0.0 0.2 0.9 0.1
|
|---|
| 5555 | 4 H dxy 0.2 0.2 0.3 1.0 0.1 0.5
|
|---|
| 5556 | 5 H s 0.3 0.9 0.1 0.7 0.4 0.7
|
|---|
| 5557 | 5 H pz 2.8 0.2 0.2 0.3 0.0 0.4
|
|---|
| 5558 | 5 H px 0.3 0.2 0.1 0.6 0.5 3.2
|
|---|
| 5559 | 5 H py 1.4 0.3 0.1 1.0 0.0 0.3
|
|---|
| 5560 | 5 H dz2 0.9 0.0 0.0 0.0 0.1 0.0
|
|---|
| 5561 | 5 H dxz 0.5 0.1 0.1 0.1 0.1 0.5
|
|---|
| 5562 | 5 H dyz 0.1 0.1 0.4 0.2 0.9 0.0
|
|---|
| 5563 | 5 H dx2y2 0.8 0.3 0.0 0.2 0.9 0.1
|
|---|
| 5564 | 5 H dxy 0.2 0.2 0.3 1.0 0.1 0.5
|
|---|
| 5565 | 6 C s 0.0 0.0 0.7 0.0 0.3 0.0
|
|---|
| 5566 | 6 C pz 8.5 0.0 0.0 5.1 0.0 1.9
|
|---|
| 5567 | 6 C px 0.0 4.4 4.9 0.0 2.6 0.0
|
|---|
| 5568 | 6 C py 0.0 1.4 1.8 0.0 3.1 0.0
|
|---|
| 5569 | 6 C dz2 0.0 1.4 4.2 0.0 0.7 0.0
|
|---|
| 5570 | 6 C dxz 3.9 0.0 0.0 2.1 0.0 1.7
|
|---|
| 5571 | 6 C dyz 1.4 0.0 0.0 4.4 0.0 0.8
|
|---|
| 5572 | 6 C dx2y2 0.0 2.6 0.2 0.0 2.7 0.0
|
|---|
| 5573 | 6 C dxy 0.0 1.2 4.0 0.0 0.4 0.0
|
|---|
| 5574 | 6 C f0 6.8 0.0 0.0 6.9 0.0 2.9
|
|---|
| 5575 | 6 C f+1 0.0 0.7 0.3 0.0 0.5 0.0
|
|---|
| 5576 | 6 C f-1 0.0 0.0 5.9 0.0 1.8 0.0
|
|---|
| 5577 | 6 C f+2 3.6 0.0 0.0 0.4 0.0 3.8
|
|---|
| 5578 | 6 C f-2 5.7 0.0 0.0 1.7 0.0 2.5
|
|---|
| 5579 | 6 C f+3 0.0 1.5 1.3 0.0 2.7 0.0
|
|---|
| 5580 | 6 C f-3 0.0 1.2 0.2 0.0 1.6 0.0
|
|---|
| 5581 | 7 H s 0.0 1.4 2.0 0.0 0.9 0.0
|
|---|
| 5582 | 7 H pz 0.7 0.0 0.0 3.7 0.0 12.9
|
|---|
| 5583 | 7 H px 0.0 11.9 3.0 0.0 4.2 0.0
|
|---|
| 5584 | 7 H py 0.0 0.3 1.0 0.0 0.4 0.0
|
|---|
| 5585 | 7 H dz2 0.0 0.7 0.2 0.0 0.6 0.0
|
|---|
| 5586 | 7 H dxz 0.5 0.0 0.0 1.8 0.0 0.0
|
|---|
| 5587 | 7 H dyz 0.7 0.0 0.0 0.1 0.0 1.4
|
|---|
| 5588 | 7 H dx2y2 0.0 1.7 0.1 0.0 1.5 0.0
|
|---|
| 5589 | 7 H dxy 0.0 0.4 1.6 0.0 0.2 0.0
|
|---|
| 5590 | 8 H s 1.2 0.1 0.9 1.4 0.9 0.8
|
|---|
| 5591 | 8 H pz 1.8 1.2 4.8 9.9 0.2 0.1
|
|---|
| 5592 | 8 H px 4.0 0.8 0.2 0.8 0.2 5.9
|
|---|
| 5593 | 8 H py 2.0 0.4 0.8 4.2 0.2 2.2
|
|---|
| 5594 | 8 H dz2 0.3 1.2 2.9 1.1 0.7 0.1
|
|---|
| 5595 | 8 H dxz 1.6 0.0 0.6 2.2 0.1 0.8
|
|---|
| 5596 | 8 H dyz 0.3 0.2 0.5 0.0 0.2 0.3
|
|---|
| 5597 | 8 H dx2y2 1.6 0.1 0.2 0.1 0.1 0.4
|
|---|
| 5598 | 8 H dxy 0.2 0.2 0.1 1.0 0.0 0.1
|
|---|
| 5599 | 9 H s 1.2 0.1 0.9 1.4 0.9 0.7
|
|---|
| 5600 | 9 H pz 1.8 1.2 4.8 9.9 0.2 0.1
|
|---|
| 5601 | 9 H px 4.0 0.8 0.2 0.8 0.2 5.8
|
|---|
| 5602 | 9 H py 2.0 0.4 0.8 4.1 0.2 2.3
|
|---|
| 5603 | 9 H dz2 0.3 1.2 2.9 1.1 0.7 0.1
|
|---|
| 5604 | 9 H dxz 1.6 0.0 0.6 2.2 0.1 0.8
|
|---|
| 5605 | 9 H dyz 0.3 0.2 0.5 0.0 0.2 0.3
|
|---|
| 5606 | 9 H dx2y2 1.6 0.1 0.2 0.1 0.1 0.4
|
|---|
| 5607 | 9 H dxy 0.2 0.2 0.1 1.0 0.0 0.1
|
|---|
| 5608 |
|
|---|
| 5609 | 174 175 176 177 178 179
|
|---|
| 5610 | 2.06296 2.07283 2.10013 2.10474 2.14148 2.17754
|
|---|
| 5611 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 5612 | -------- -------- -------- -------- -------- --------
|
|---|
| 5613 | 0 S s 0.0 0.0 0.1 0.0 3.9 3.1
|
|---|
| 5614 | 0 S pz 1.7 0.4 0.0 0.3 0.0 0.0
|
|---|
| 5615 | 0 S px 0.0 0.0 0.3 0.0 4.8 1.1
|
|---|
| 5616 | 0 S py 0.0 0.0 1.8 0.0 1.1 3.4
|
|---|
| 5617 | 0 S dz2 0.0 0.0 0.0 0.0 3.7 3.5
|
|---|
| 5618 | 0 S dxz 21.3 42.5 0.0 15.3 0.0 0.0
|
|---|
| 5619 | 0 S dyz 34.8 5.0 0.0 15.0 0.0 0.0
|
|---|
| 5620 | 0 S dx2y2 0.0 0.0 0.6 0.0 0.2 3.8
|
|---|
| 5621 | 0 S dxy 0.0 0.0 6.5 0.0 4.0 9.5
|
|---|
| 5622 | 0 S f0 0.5 0.5 0.0 0.0 0.0 0.0
|
|---|
| 5623 | 0 S f+1 0.0 0.0 0.0 0.0 1.3 2.1
|
|---|
| 5624 | 0 S f-1 0.0 0.0 0.0 0.0 1.5 1.3
|
|---|
| 5625 | 0 S f+2 0.2 3.2 0.0 0.9 0.0 0.0
|
|---|
| 5626 | 0 S f-2 0.7 1.2 0.0 0.4 0.0 0.0
|
|---|
| 5627 | 0 S f+3 0.0 0.0 0.7 0.0 0.1 2.2
|
|---|
| 5628 | 0 S f-3 0.0 0.0 0.6 0.0 0.5 0.2
|
|---|
| 5629 | 1 H s 0.0 0.0 0.4 0.0 1.2 1.5
|
|---|
| 5630 | 1 H pz 0.4 3.8 0.0 0.1 0.0 0.0
|
|---|
| 5631 | 1 H px 0.0 0.0 0.5 0.0 0.3 3.2
|
|---|
| 5632 | 1 H py 0.0 0.0 0.2 0.0 0.4 0.4
|
|---|
| 5633 | 1 H dz2 0.0 0.0 0.2 0.0 1.8 0.0
|
|---|
| 5634 | 1 H dxz 0.1 1.3 0.0 2.5 0.0 0.0
|
|---|
| 5635 | 1 H dyz 0.8 0.2 0.0 0.8 0.0 0.0
|
|---|
| 5636 | 1 H dx2y2 0.0 0.0 0.2 0.0 0.2 0.8
|
|---|
| 5637 | 1 H dxy 0.0 0.0 1.9 0.0 1.9 0.0
|
|---|
| 5638 | 2 H s 0.0 0.0 0.2 0.0 1.0 0.7
|
|---|
| 5639 | 2 H pz 0.8 0.1 0.0 0.4 0.0 0.0
|
|---|
| 5640 | 2 H px 0.0 0.0 0.2 0.0 0.1 0.0
|
|---|
| 5641 | 2 H py 0.0 0.0 0.1 0.0 2.0 1.0
|
|---|
| 5642 | 2 H dz2 0.0 0.0 0.0 0.0 0.1 0.2
|
|---|
| 5643 | 2 H dxz 0.1 0.2 0.0 0.0 0.0 0.0
|
|---|
| 5644 | 2 H dyz 0.3 0.1 0.0 0.3 0.0 0.0
|
|---|
| 5645 | 2 H dx2y2 0.0 0.0 0.2 0.0 1.6 0.4
|
|---|
| 5646 | 2 H dxy 0.0 0.0 0.2 0.0 0.0 0.2
|
|---|
| 5647 | 3 N s 0.0 0.0 0.4 0.0 8.1 0.4
|
|---|
| 5648 | 3 N pz 2.4 3.6 0.0 8.6 0.0 0.0
|
|---|
| 5649 | 3 N px 0.0 0.0 1.1 0.0 4.4 2.2
|
|---|
| 5650 | 3 N py 0.0 0.0 1.9 0.0 2.2 3.2
|
|---|
| 5651 | 3 N dz2 0.0 0.0 1.1 0.0 4.8 1.1
|
|---|
| 5652 | 3 N dxz 2.3 2.4 0.0 1.0 0.0 0.0
|
|---|
| 5653 | 3 N dyz 1.6 0.2 0.0 0.3 0.0 0.0
|
|---|
| 5654 | 3 N dx2y2 0.0 0.0 0.5 0.0 1.3 0.3
|
|---|
| 5655 | 3 N dxy 0.0 0.0 2.4 0.0 0.0 0.4
|
|---|
| 5656 | 3 N f0 0.0 0.1 0.0 0.2 0.0 0.0
|
|---|
| 5657 | 3 N f+1 0.0 0.0 1.6 0.0 1.0 1.3
|
|---|
| 5658 | 3 N f-1 0.0 0.0 2.7 0.0 0.9 0.1
|
|---|
| 5659 | 3 N f+2 1.6 0.2 0.0 1.3 0.0 0.0
|
|---|
| 5660 | 3 N f-2 1.0 0.2 0.0 0.7 0.0 0.0
|
|---|
| 5661 | 3 N f+3 0.0 0.0 0.7 0.0 0.2 0.2
|
|---|
| 5662 | 3 N f-3 0.0 0.0 5.2 0.0 0.3 1.1
|
|---|
| 5663 | 4 H s 0.6 0.1 0.1 1.0 5.5 0.2
|
|---|
| 5664 | 4 H pz 2.3 3.6 0.3 5.5 4.6 0.1
|
|---|
| 5665 | 4 H px 0.1 0.2 0.1 1.3 0.8 0.1
|
|---|
| 5666 | 4 H py 0.0 0.4 0.1 1.3 0.6 1.4
|
|---|
| 5667 | 4 H dz2 0.2 0.2 0.1 0.6 3.0 0.0
|
|---|
| 5668 | 4 H dxz 0.2 0.6 0.4 1.6 1.3 0.1
|
|---|
| 5669 | 4 H dyz 0.2 0.2 0.4 0.5 0.5 0.3
|
|---|
| 5670 | 4 H dx2y2 0.1 0.0 0.0 0.1 0.1 0.2
|
|---|
| 5671 | 4 H dxy 0.1 0.1 0.2 0.4 0.0 0.1
|
|---|
| 5672 | 5 H s 0.6 0.1 0.1 1.0 5.5 0.2
|
|---|
| 5673 | 5 H pz 2.3 3.6 0.3 5.5 4.6 0.1
|
|---|
| 5674 | 5 H px 0.1 0.2 0.1 1.3 0.8 0.1
|
|---|
| 5675 | 5 H py 0.0 0.4 0.1 1.3 0.6 1.4
|
|---|
| 5676 | 5 H dz2 0.2 0.2 0.1 0.6 3.0 0.0
|
|---|
| 5677 | 5 H dxz 0.2 0.6 0.4 1.6 1.3 0.1
|
|---|
| 5678 | 5 H dyz 0.2 0.2 0.4 0.5 0.5 0.3
|
|---|
| 5679 | 5 H dx2y2 0.1 0.0 0.0 0.1 0.1 0.2
|
|---|
| 5680 | 5 H dxy 0.1 0.1 0.2 0.4 0.0 0.1
|
|---|
| 5681 | 6 C s 0.0 0.0 1.1 0.0 0.2 0.1
|
|---|
| 5682 | 6 C pz 0.5 0.4 0.0 0.9 0.0 0.0
|
|---|
| 5683 | 6 C px 0.0 0.0 4.6 0.0 1.2 0.9
|
|---|
| 5684 | 6 C py 0.0 0.0 0.8 0.0 0.8 1.7
|
|---|
| 5685 | 6 C dz2 0.0 0.0 1.0 0.0 0.6 3.8
|
|---|
| 5686 | 6 C dxz 0.4 0.5 0.0 1.1 0.0 0.0
|
|---|
| 5687 | 6 C dyz 1.1 0.8 0.0 0.5 0.0 0.0
|
|---|
| 5688 | 6 C dx2y2 0.0 0.0 0.4 0.0 0.6 1.5
|
|---|
| 5689 | 6 C dxy 0.0 0.0 3.5 0.0 0.5 0.4
|
|---|
| 5690 | 6 C f0 0.0 3.9 0.0 1.9 0.0 0.0
|
|---|
| 5691 | 6 C f+1 0.0 0.0 0.6 0.0 0.1 0.0
|
|---|
| 5692 | 6 C f-1 0.0 0.0 1.1 0.0 0.4 1.7
|
|---|
| 5693 | 6 C f+2 5.8 0.9 0.0 0.2 0.0 0.0
|
|---|
| 5694 | 6 C f-2 0.9 0.7 0.0 4.0 0.0 0.0
|
|---|
| 5695 | 6 C f+3 0.0 0.0 10.2 0.0 0.5 2.9
|
|---|
| 5696 | 6 C f-3 0.0 0.0 7.2 0.0 0.1 0.4
|
|---|
| 5697 | 7 H s 0.0 0.0 2.0 0.0 1.1 5.3
|
|---|
| 5698 | 7 H pz 1.1 0.2 0.0 2.0 0.0 0.0
|
|---|
| 5699 | 7 H px 0.0 0.0 1.8 0.0 2.6 1.1
|
|---|
| 5700 | 7 H py 0.0 0.0 13.9 0.0 0.1 0.3
|
|---|
| 5701 | 7 H dz2 0.0 0.0 0.2 0.0 0.5 1.3
|
|---|
| 5702 | 7 H dxz 0.2 0.6 0.0 0.8 0.0 0.0
|
|---|
| 5703 | 7 H dyz 0.7 0.1 0.0 0.2 0.0 0.0
|
|---|
| 5704 | 7 H dx2y2 0.0 0.0 1.0 0.0 0.6 0.0
|
|---|
| 5705 | 7 H dxy 0.0 0.0 0.6 0.0 0.5 0.6
|
|---|
| 5706 | 8 H s 0.1 1.1 0.1 1.3 0.3 0.8
|
|---|
| 5707 | 8 H pz 0.3 1.7 0.1 1.0 0.0 0.8
|
|---|
| 5708 | 8 H px 1.0 3.7 0.1 2.3 0.1 3.7
|
|---|
| 5709 | 8 H py 3.0 0.4 4.5 2.5 0.3 3.6
|
|---|
| 5710 | 8 H dz2 0.0 0.4 0.1 0.3 0.0 1.4
|
|---|
| 5711 | 8 H dxz 0.1 0.0 0.0 0.0 0.1 1.4
|
|---|
| 5712 | 8 H dyz 0.6 0.1 1.7 0.1 0.0 0.2
|
|---|
| 5713 | 8 H dx2y2 0.1 0.5 0.0 0.4 0.0 0.3
|
|---|
| 5714 | 8 H dxy 0.2 0.0 0.3 0.0 0.0 0.1
|
|---|
| 5715 | 9 H s 0.1 1.1 0.1 1.3 0.3 0.8
|
|---|
| 5716 | 9 H pz 0.3 1.7 0.1 1.0 0.0 0.8
|
|---|
| 5717 | 9 H px 1.0 3.7 0.1 2.3 0.1 3.7
|
|---|
| 5718 | 9 H py 3.0 0.4 4.5 2.5 0.3 3.6
|
|---|
| 5719 | 9 H dz2 0.0 0.4 0.1 0.3 0.0 1.4
|
|---|
| 5720 | 9 H dxz 0.1 0.0 0.0 0.0 0.1 1.4
|
|---|
| 5721 | 9 H dyz 0.6 0.1 1.7 0.1 0.0 0.2
|
|---|
| 5722 | 9 H dx2y2 0.1 0.5 0.0 0.4 0.0 0.3
|
|---|
| 5723 | 9 H dxy 0.2 0.0 0.3 0.0 0.0 0.1
|
|---|
| 5724 |
|
|---|
| 5725 | 180 181 182 183 184 185
|
|---|
| 5726 | 2.21115 2.22865 2.23540 2.24447 2.29318 2.29982
|
|---|
| 5727 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 5728 | -------- -------- -------- -------- -------- --------
|
|---|
| 5729 | 0 S s 0.0 0.7 0.2 0.0 1.1 0.0
|
|---|
| 5730 | 0 S pz 0.5 0.0 0.0 1.4 0.0 0.1
|
|---|
| 5731 | 0 S px 0.0 0.1 1.5 0.0 2.9 0.0
|
|---|
| 5732 | 0 S py 0.0 0.3 2.2 0.0 1.8 0.0
|
|---|
| 5733 | 0 S dz2 0.0 3.6 0.5 0.0 9.9 0.0
|
|---|
| 5734 | 0 S dxz 0.3 0.0 0.0 0.3 0.0 0.0
|
|---|
| 5735 | 0 S dyz 0.5 0.0 0.0 0.2 0.0 0.2
|
|---|
| 5736 | 0 S dx2y2 0.0 0.5 16.0 0.0 13.7 0.0
|
|---|
| 5737 | 0 S dxy 0.0 2.4 15.4 0.0 22.3 0.0
|
|---|
| 5738 | 0 S f0 0.1 0.0 0.0 0.1 0.0 0.1
|
|---|
| 5739 | 0 S f+1 0.0 0.7 0.0 0.0 0.3 0.0
|
|---|
| 5740 | 0 S f-1 0.0 1.3 0.9 0.0 16.3 0.0
|
|---|
| 5741 | 0 S f+2 0.2 0.0 0.0 0.5 0.0 0.4
|
|---|
| 5742 | 0 S f-2 0.4 0.0 0.0 0.3 0.0 0.7
|
|---|
| 5743 | 0 S f+3 0.0 0.1 3.2 0.0 1.0 0.0
|
|---|
| 5744 | 0 S f-3 0.0 1.3 1.3 0.0 1.8 0.0
|
|---|
| 5745 | 1 H s 0.0 0.4 1.0 0.0 0.1 0.0
|
|---|
| 5746 | 1 H pz 0.4 0.0 0.0 0.4 0.0 0.0
|
|---|
| 5747 | 1 H px 0.0 0.7 0.4 0.0 1.8 0.0
|
|---|
| 5748 | 1 H py 0.0 0.8 1.0 0.0 2.2 0.0
|
|---|
| 5749 | 1 H dz2 0.0 0.0 0.4 0.0 0.3 0.0
|
|---|
| 5750 | 1 H dxz 0.7 0.0 0.0 1.7 0.0 0.0
|
|---|
| 5751 | 1 H dx2y2 0.0 0.3 0.3 0.0 0.2 0.0
|
|---|
| 5752 | 1 H dxy 0.0 0.5 1.1 0.0 1.1 0.0
|
|---|
| 5753 | 2 H s 0.0 0.5 0.8 0.0 4.3 0.0
|
|---|
| 5754 | 2 H pz 0.1 0.0 0.0 0.1 0.0 0.0
|
|---|
| 5755 | 2 H px 0.0 0.1 1.7 0.0 1.3 0.0
|
|---|
| 5756 | 2 H py 0.0 0.4 0.7 0.0 1.4 0.0
|
|---|
| 5757 | 2 H dz2 0.0 0.0 0.1 0.0 0.1 0.0
|
|---|
| 5758 | 2 H dx2y2 0.0 0.4 0.3 0.0 0.8 0.0
|
|---|
| 5759 | 2 H dxy 0.0 0.1 0.2 0.0 0.1 0.0
|
|---|
| 5760 | 3 N s 0.0 1.2 1.4 0.0 0.2 0.0
|
|---|
| 5761 | 3 N pz 6.0 0.0 0.0 7.2 0.0 0.6
|
|---|
| 5762 | 3 N px 0.0 4.3 1.4 0.0 0.2 0.0
|
|---|
| 5763 | 3 N py 0.0 7.5 2.2 0.0 0.7 0.0
|
|---|
| 5764 | 3 N dz2 0.0 1.8 0.9 0.0 0.2 0.0
|
|---|
| 5765 | 3 N dxz 3.1 0.0 0.0 10.5 0.0 5.2
|
|---|
| 5766 | 3 N dyz 0.4 0.0 0.0 7.6 0.0 3.9
|
|---|
| 5767 | 3 N dx2y2 0.0 0.8 0.3 0.0 0.6 0.0
|
|---|
| 5768 | 3 N dxy 0.0 0.3 2.3 0.0 0.1 0.0
|
|---|
| 5769 | 3 N f0 6.8 0.0 0.0 4.7 0.0 7.4
|
|---|
| 5770 | 3 N f+1 0.0 1.1 0.2 0.0 0.0 0.0
|
|---|
| 5771 | 3 N f-1 0.0 0.8 0.0 0.0 0.0 0.0
|
|---|
| 5772 | 3 N f+2 0.1 0.0 0.0 0.9 0.0 29.1
|
|---|
| 5773 | 3 N f-2 5.3 0.0 0.0 8.4 0.0 0.7
|
|---|
| 5774 | 3 N f+3 0.0 7.2 3.2 0.0 1.6 0.0
|
|---|
| 5775 | 3 N f-3 0.0 1.5 10.0 0.0 1.0 0.0
|
|---|
| 5776 | 4 H s 2.0 0.1 0.5 1.5 0.0 3.0
|
|---|
| 5777 | 4 H pz 0.5 0.0 0.8 3.0 0.1 2.3
|
|---|
| 5778 | 4 H px 0.5 0.3 0.1 1.8 0.1 0.3
|
|---|
| 5779 | 4 H py 1.3 2.9 0.4 0.2 0.2 0.6
|
|---|
| 5780 | 4 H dz2 0.4 0.1 0.7 0.0 0.2 0.1
|
|---|
| 5781 | 4 H dxz 0.3 0.1 0.4 1.2 0.0 1.0
|
|---|
| 5782 | 4 H dyz 0.2 0.6 0.2 0.2 0.1 0.0
|
|---|
| 5783 | 4 H dx2y2 0.2 0.0 0.0 0.8 0.0 1.4
|
|---|
| 5784 | 4 H dxy 0.8 0.1 0.2 0.5 0.1 0.2
|
|---|
| 5785 | 5 H s 2.0 0.1 0.5 1.5 0.0 3.0
|
|---|
| 5786 | 5 H pz 0.5 0.1 0.8 3.0 0.1 2.3
|
|---|
| 5787 | 5 H px 0.5 0.3 0.1 1.8 0.1 0.3
|
|---|
| 5788 | 5 H py 1.3 2.9 0.4 0.2 0.2 0.6
|
|---|
| 5789 | 5 H dz2 0.4 0.1 0.7 0.0 0.2 0.1
|
|---|
| 5790 | 5 H dxz 0.3 0.1 0.4 1.2 0.0 1.0
|
|---|
| 5791 | 5 H dyz 0.2 0.6 0.2 0.2 0.1 0.0
|
|---|
| 5792 | 5 H dx2y2 0.2 0.0 0.0 0.8 0.0 1.4
|
|---|
| 5793 | 5 H dxy 0.8 0.1 0.2 0.5 0.1 0.2
|
|---|
| 5794 | 6 C s 0.0 1.1 0.9 0.0 0.2 0.0
|
|---|
| 5795 | 6 C pz 2.7 0.0 0.0 1.9 0.0 1.5
|
|---|
| 5796 | 6 C px 0.0 3.2 1.4 0.0 0.7 0.0
|
|---|
| 5797 | 6 C py 0.0 0.9 0.4 0.0 0.1 0.0
|
|---|
| 5798 | 6 C dz2 0.0 4.7 0.9 0.0 0.8 0.0
|
|---|
| 5799 | 6 C dxz 8.4 0.0 0.0 3.1 0.0 1.5
|
|---|
| 5800 | 6 C dyz 6.6 0.0 0.0 0.8 0.0 4.3
|
|---|
| 5801 | 6 C dx2y2 0.0 4.3 3.3 0.0 0.5 0.0
|
|---|
| 5802 | 6 C dxy 0.0 0.2 0.1 0.0 0.0 0.0
|
|---|
| 5803 | 6 C f0 2.0 0.0 0.0 1.9 0.0 1.2
|
|---|
| 5804 | 6 C f+1 0.0 0.9 0.3 0.0 0.1 0.0
|
|---|
| 5805 | 6 C f-1 0.0 0.5 0.3 0.0 0.1 0.0
|
|---|
| 5806 | 6 C f+2 2.7 0.0 0.0 2.9 0.0 2.6
|
|---|
| 5807 | 6 C f-2 0.5 0.0 0.0 1.7 0.0 11.2
|
|---|
| 5808 | 6 C f+3 0.0 0.1 0.6 0.0 0.3 0.0
|
|---|
| 5809 | 6 C f-3 0.0 1.3 1.2 0.0 0.2 0.0
|
|---|
| 5810 | 7 H s 0.0 2.3 1.1 0.0 0.1 0.0
|
|---|
| 5811 | 7 H pz 11.7 0.0 0.0 0.3 0.0 4.6
|
|---|
| 5812 | 7 H px 0.0 0.3 0.3 0.0 0.0 0.0
|
|---|
| 5813 | 7 H py 0.0 3.2 1.3 0.0 0.4 0.0
|
|---|
| 5814 | 7 H dz2 0.0 1.2 0.0 0.0 0.1 0.0
|
|---|
| 5815 | 7 H dxz 3.9 0.0 0.0 0.8 0.0 1.8
|
|---|
| 5816 | 7 H dyz 3.3 0.0 0.0 0.1 0.0 0.2
|
|---|
| 5817 | 7 H dx2y2 0.0 1.3 0.8 0.0 0.3 0.0
|
|---|
| 5818 | 7 H dxy 0.0 1.2 0.6 0.0 0.1 0.0
|
|---|
| 5819 | 8 H s 3.1 1.0 0.1 2.1 0.3 0.2
|
|---|
| 5820 | 8 H pz 1.0 0.3 0.0 2.2 0.0 0.0
|
|---|
| 5821 | 8 H px 0.5 5.2 1.7 1.4 0.3 0.2
|
|---|
| 5822 | 8 H py 2.0 1.4 0.2 3.2 1.2 1.1
|
|---|
| 5823 | 8 H dz2 0.5 1.3 0.3 0.8 0.0 0.2
|
|---|
| 5824 | 8 H dxz 0.4 1.5 1.4 0.3 0.3 0.0
|
|---|
| 5825 | 8 H dyz 1.3 0.0 0.0 1.3 0.1 0.1
|
|---|
| 5826 | 8 H dx2y2 0.2 0.4 0.3 0.6 0.1 0.0
|
|---|
| 5827 | 8 H dxy 1.3 0.3 0.0 0.1 0.3 0.4
|
|---|
| 5828 | 9 H s 3.1 1.0 0.1 2.1 0.3 0.2
|
|---|
| 5829 | 9 H pz 1.0 0.3 0.0 2.2 0.0 0.0
|
|---|
| 5830 | 9 H px 0.5 5.2 1.7 1.4 0.3 0.2
|
|---|
| 5831 | 9 H py 2.0 1.4 0.2 3.3 1.1 1.1
|
|---|
| 5832 | 9 H dz2 0.5 1.3 0.3 0.7 0.0 0.2
|
|---|
| 5833 | 9 H dxz 0.4 1.5 1.4 0.3 0.3 0.0
|
|---|
| 5834 | 9 H dyz 1.3 0.0 0.0 1.3 0.1 0.1
|
|---|
| 5835 | 9 H dx2y2 0.2 0.4 0.3 0.6 0.1 0.0
|
|---|
| 5836 | 9 H dxy 1.3 0.3 0.0 0.1 0.3 0.4
|
|---|
| 5837 |
|
|---|
| 5838 | 186 187 188 189 190 191
|
|---|
| 5839 | 2.35200 2.40511 2.42388 2.45352 2.47744 2.48273
|
|---|
| 5840 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 5841 | -------- -------- -------- -------- -------- --------
|
|---|
| 5842 | 0 S s 1.2 0.0 0.1 2.0 0.0 0.8
|
|---|
| 5843 | 0 S pz 0.0 20.7 0.0 0.0 1.7 0.0
|
|---|
| 5844 | 0 S px 3.7 0.0 0.4 3.8 0.0 0.6
|
|---|
| 5845 | 0 S py 0.5 0.0 0.0 3.8 0.0 1.0
|
|---|
| 5846 | 0 S dz2 1.7 0.0 0.0 2.0 0.0 0.2
|
|---|
| 5847 | 0 S dxz 0.0 0.2 0.0 0.0 0.7 0.0
|
|---|
| 5848 | 0 S dyz 0.0 0.2 0.0 0.0 1.4 0.0
|
|---|
| 5849 | 0 S dx2y2 1.5 0.0 0.1 2.0 0.0 9.0
|
|---|
| 5850 | 0 S dxy 0.1 0.0 0.5 0.3 0.0 0.0
|
|---|
| 5851 | 0 S f0 0.0 67.1 0.0 0.0 0.5 0.0
|
|---|
| 5852 | 0 S f+1 16.1 0.0 0.6 4.5 0.0 16.7
|
|---|
| 5853 | 0 S f-1 0.5 0.0 0.4 31.1 0.0 3.5
|
|---|
| 5854 | 0 S f+2 0.0 0.0 0.0 0.0 0.6 0.0
|
|---|
| 5855 | 0 S f-2 0.0 2.6 0.0 0.0 81.5 0.0
|
|---|
| 5856 | 0 S f+3 1.6 0.0 0.9 0.2 0.0 3.2
|
|---|
| 5857 | 0 S f-3 0.6 0.0 0.5 1.0 0.0 0.3
|
|---|
| 5858 | 1 H s 0.8 0.0 0.1 0.2 0.0 1.1
|
|---|
| 5859 | 1 H pz 0.0 1.0 0.0 0.0 0.4 0.0
|
|---|
| 5860 | 1 H px 0.4 0.0 0.4 1.2 0.0 9.2
|
|---|
| 5861 | 1 H py 0.1 0.0 0.1 0.1 0.0 0.2
|
|---|
| 5862 | 1 H dz2 0.2 0.0 0.1 0.2 0.0 0.3
|
|---|
| 5863 | 1 H dxz 0.0 2.0 0.0 0.0 0.3 0.0
|
|---|
| 5864 | 1 H dyz 0.0 0.2 0.0 0.0 1.0 0.0
|
|---|
| 5865 | 1 H dx2y2 0.5 0.0 0.1 0.1 0.0 0.7
|
|---|
| 5866 | 1 H dxy 0.1 0.0 0.2 0.4 0.0 0.7
|
|---|
| 5867 | 2 H s 0.3 0.0 0.0 0.3 0.0 0.3
|
|---|
| 5868 | 2 H pz 0.0 0.9 0.0 0.0 0.2 0.0
|
|---|
| 5869 | 2 H px 0.1 0.0 0.0 0.1 0.0 0.2
|
|---|
| 5870 | 2 H py 0.2 0.0 0.0 2.8 0.0 1.4
|
|---|
| 5871 | 2 H dz2 0.0 0.0 0.0 2.5 0.0 0.7
|
|---|
| 5872 | 2 H dxz 0.0 0.1 0.0 0.0 2.1 0.0
|
|---|
| 5873 | 2 H dyz 0.0 1.4 0.0 0.0 0.0 0.0
|
|---|
| 5874 | 2 H dx2y2 0.3 0.0 0.0 1.6 0.0 1.4
|
|---|
| 5875 | 2 H dxy 0.2 0.0 0.1 0.1 0.0 0.0
|
|---|
| 5876 | 3 N s 0.5 0.0 0.4 1.8 0.0 0.2
|
|---|
| 5877 | 3 N pz 0.0 0.3 0.0 0.0 0.1 0.0
|
|---|
| 5878 | 3 N px 2.6 0.0 0.4 0.5 0.0 1.3
|
|---|
| 5879 | 3 N py 2.4 0.0 4.9 0.8 0.0 0.3
|
|---|
| 5880 | 3 N dz2 1.2 0.0 0.4 0.3 0.0 0.1
|
|---|
| 5881 | 3 N dxz 0.0 0.6 0.0 0.0 0.4 0.0
|
|---|
| 5882 | 3 N dyz 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 5883 | 3 N dx2y2 3.7 0.0 12.6 3.1 0.0 7.4
|
|---|
| 5884 | 3 N dxy 1.5 0.0 1.0 3.0 0.0 3.3
|
|---|
| 5885 | 3 N f0 0.0 0.1 0.0 0.0 0.9 0.0
|
|---|
| 5886 | 3 N f+1 2.5 0.0 0.6 0.1 0.0 1.4
|
|---|
| 5887 | 3 N f-1 1.1 0.0 5.2 5.9 0.0 5.4
|
|---|
| 5888 | 3 N f+3 0.7 0.0 7.3 0.7 0.0 0.8
|
|---|
| 5889 | 3 N f-3 0.6 0.0 10.4 1.4 0.0 7.6
|
|---|
| 5890 | 4 H s 2.2 0.2 2.2 0.1 0.1 0.2
|
|---|
| 5891 | 4 H pz 1.0 0.2 0.3 0.0 0.1 0.2
|
|---|
| 5892 | 4 H px 1.3 0.1 0.1 0.5 0.2 0.5
|
|---|
| 5893 | 4 H py 0.5 0.0 0.3 1.4 0.0 1.0
|
|---|
| 5894 | 4 H dz2 0.1 0.1 0.1 0.0 0.1 0.5
|
|---|
| 5895 | 4 H dxz 0.7 0.0 0.7 0.7 0.0 0.1
|
|---|
| 5896 | 4 H dyz 0.6 0.0 1.5 0.3 0.1 0.1
|
|---|
| 5897 | 4 H dx2y2 0.1 0.1 0.2 0.1 0.2 0.4
|
|---|
| 5898 | 4 H dxy 0.2 0.0 0.5 1.0 0.0 1.4
|
|---|
| 5899 | 5 H s 2.2 0.2 2.2 0.1 0.1 0.2
|
|---|
| 5900 | 5 H pz 1.0 0.2 0.3 0.0 0.1 0.2
|
|---|
| 5901 | 5 H px 1.3 0.1 0.1 0.5 0.2 0.5
|
|---|
| 5902 | 5 H py 0.5 0.0 0.3 1.4 0.0 1.0
|
|---|
| 5903 | 5 H dz2 0.1 0.1 0.1 0.0 0.1 0.5
|
|---|
| 5904 | 5 H dxz 0.7 0.0 0.7 0.7 0.0 0.1
|
|---|
| 5905 | 5 H dyz 0.6 0.0 1.5 0.3 0.1 0.1
|
|---|
| 5906 | 5 H dx2y2 0.1 0.1 0.2 0.1 0.2 0.4
|
|---|
| 5907 | 5 H dxy 0.2 0.0 0.5 1.0 0.0 1.4
|
|---|
| 5908 | 6 C s 3.5 0.0 1.6 1.5 0.0 1.4
|
|---|
| 5909 | 6 C pz 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 5910 | 6 C px 0.6 0.0 0.5 0.2 0.0 0.1
|
|---|
| 5911 | 6 C py 1.3 0.0 3.2 0.8 0.0 1.5
|
|---|
| 5912 | 6 C dz2 3.5 0.0 1.0 1.2 0.0 0.7
|
|---|
| 5913 | 6 C dxz 0.0 0.0 0.0 0.0 0.3 0.0
|
|---|
| 5914 | 6 C dyz 0.0 0.0 0.0 0.0 0.9 0.0
|
|---|
| 5915 | 6 C dx2y2 2.9 0.0 2.6 0.7 0.0 2.0
|
|---|
| 5916 | 6 C dxy 1.5 0.0 4.2 0.0 0.0 0.2
|
|---|
| 5917 | 6 C f0 0.0 0.2 0.0 0.0 0.1 0.0
|
|---|
| 5918 | 6 C f+1 0.5 0.0 0.1 0.4 0.0 0.8
|
|---|
| 5919 | 6 C f-1 4.3 0.0 4.2 2.2 0.0 0.3
|
|---|
| 5920 | 6 C f+2 0.0 0.1 0.0 0.0 0.4 0.0
|
|---|
| 5921 | 6 C f+3 0.8 0.0 8.9 0.1 0.0 0.6
|
|---|
| 5922 | 6 C f-3 0.6 0.0 0.7 1.1 0.0 0.3
|
|---|
| 5923 | 7 H s 1.4 0.0 0.6 0.4 0.0 0.1
|
|---|
| 5924 | 7 H pz 0.0 0.1 0.0 0.0 0.2 0.0
|
|---|
| 5925 | 7 H px 0.8 0.0 0.4 0.0 0.0 0.5
|
|---|
| 5926 | 7 H py 1.6 0.0 5.9 0.3 0.0 0.1
|
|---|
| 5927 | 7 H dz2 0.5 0.0 0.2 0.1 0.0 0.0
|
|---|
| 5928 | 7 H dxz 0.0 0.0 0.0 0.0 0.6 0.0
|
|---|
| 5929 | 7 H dx2y2 1.4 0.0 0.6 0.0 0.0 0.8
|
|---|
| 5930 | 7 H dxy 0.8 0.0 2.1 0.3 0.0 0.2
|
|---|
| 5931 | 8 H s 0.5 0.1 0.1 0.4 0.4 0.2
|
|---|
| 5932 | 8 H pz 0.4 0.1 0.1 0.3 0.0 0.5
|
|---|
| 5933 | 8 H px 0.2 0.1 0.3 0.1 0.3 0.0
|
|---|
| 5934 | 8 H py 2.6 0.0 0.2 0.3 0.2 0.0
|
|---|
| 5935 | 8 H dz2 0.6 0.0 0.1 0.1 0.1 0.2
|
|---|
| 5936 | 8 H dxz 0.1 0.0 0.4 0.2 0.1 0.0
|
|---|
| 5937 | 8 H dyz 1.0 0.0 0.4 0.1 0.3 0.1
|
|---|
| 5938 | 8 H dx2y2 0.0 0.0 0.1 0.1 0.0 0.1
|
|---|
| 5939 | 8 H dxy 1.4 0.1 0.2 0.3 0.4 0.1
|
|---|
| 5940 | 9 H s 0.5 0.1 0.1 0.4 0.4 0.2
|
|---|
| 5941 | 9 H pz 0.4 0.1 0.1 0.3 0.0 0.5
|
|---|
| 5942 | 9 H px 0.2 0.1 0.3 0.1 0.3 0.0
|
|---|
| 5943 | 9 H py 2.6 0.0 0.2 0.3 0.2 0.0
|
|---|
| 5944 | 9 H dz2 0.6 0.0 0.1 0.1 0.1 0.2
|
|---|
| 5945 | 9 H dxz 0.1 0.0 0.4 0.2 0.1 0.0
|
|---|
| 5946 | 9 H dyz 1.0 0.0 0.4 0.1 0.3 0.1
|
|---|
| 5947 | 9 H dx2y2 0.0 0.0 0.1 0.1 0.0 0.1
|
|---|
| 5948 | 9 H dxy 1.4 0.1 0.2 0.3 0.4 0.1
|
|---|
| 5949 |
|
|---|
| 5950 | 192 193 194 195 196 197
|
|---|
| 5951 | 2.50585 2.50944 2.54420 2.57935 2.58049 2.60507
|
|---|
| 5952 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 5953 | -------- -------- -------- -------- -------- --------
|
|---|
| 5954 | 0 S s 1.2 0.2 0.0 2.5 0.0 0.2
|
|---|
| 5955 | 0 S pz 0.0 0.0 0.3 0.0 0.1 0.0
|
|---|
| 5956 | 0 S px 0.4 0.9 0.0 2.2 0.0 1.4
|
|---|
| 5957 | 0 S py 1.0 0.6 0.0 0.3 0.0 1.7
|
|---|
| 5958 | 0 S dz2 2.0 0.5 0.0 0.6 0.0 0.1
|
|---|
| 5959 | 0 S dxz 0.0 0.0 0.0 0.0 0.6 0.0
|
|---|
| 5960 | 0 S dyz 0.0 0.0 0.0 0.0 0.5 0.0
|
|---|
| 5961 | 0 S dx2y2 0.1 0.3 0.0 8.7 0.0 0.4
|
|---|
| 5962 | 0 S dxy 3.4 0.5 0.0 0.3 0.0 0.9
|
|---|
| 5963 | 0 S f0 0.0 0.0 0.3 0.0 3.8 0.0
|
|---|
| 5964 | 0 S f+1 3.5 5.8 0.0 20.9 0.0 0.4
|
|---|
| 5965 | 0 S f-1 12.2 7.1 0.0 1.3 0.0 0.2
|
|---|
| 5966 | 0 S f+2 0.0 0.0 0.0 0.0 3.0 0.0
|
|---|
| 5967 | 0 S f-2 0.0 0.0 0.5 0.0 1.1 0.0
|
|---|
| 5968 | 0 S f+3 0.1 0.8 0.0 9.3 0.0 2.3
|
|---|
| 5969 | 0 S f-3 0.0 0.0 0.0 1.9 0.0 6.1
|
|---|
| 5970 | 1 H s 0.5 0.3 0.0 3.7 0.0 0.3
|
|---|
| 5971 | 1 H pz 0.0 0.0 0.0 0.0 0.7 0.0
|
|---|
| 5972 | 1 H px 1.8 0.6 0.0 5.4 0.0 1.3
|
|---|
| 5973 | 1 H py 0.5 0.0 0.0 0.1 0.0 0.4
|
|---|
| 5974 | 1 H dz2 0.1 0.2 0.0 1.7 0.0 0.1
|
|---|
| 5975 | 1 H dxz 0.0 0.0 0.3 0.0 0.3 0.0
|
|---|
| 5976 | 1 H dyz 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 5977 | 1 H dx2y2 0.5 0.2 0.0 2.0 0.0 0.4
|
|---|
| 5978 | 1 H dxy 0.6 0.8 0.0 0.6 0.0 0.4
|
|---|
| 5979 | 2 H s 0.1 0.0 0.0 0.4 0.0 0.0
|
|---|
| 5980 | 2 H px 0.7 0.4 0.0 0.8 0.0 0.1
|
|---|
| 5981 | 2 H py 0.7 0.6 0.0 0.3 0.0 0.6
|
|---|
| 5982 | 2 H dz2 1.1 0.4 0.0 0.4 0.0 0.2
|
|---|
| 5983 | 2 H dx2y2 0.2 0.2 0.0 0.2 0.0 0.6
|
|---|
| 5984 | 2 H dxy 0.1 0.1 0.0 1.8 0.0 0.4
|
|---|
| 5985 | 3 N s 6.9 1.4 0.0 3.4 0.0 9.2
|
|---|
| 5986 | 3 N pz 0.0 0.0 1.5 0.0 3.7 0.0
|
|---|
| 5987 | 3 N px 3.8 2.4 0.0 0.8 0.0 0.3
|
|---|
| 5988 | 3 N py 1.2 2.4 0.0 0.4 0.0 0.1
|
|---|
| 5989 | 3 N dz2 2.8 18.5 0.0 0.3 0.0 0.1
|
|---|
| 5990 | 3 N dxz 0.0 0.0 1.2 0.0 5.2 0.0
|
|---|
| 5991 | 3 N dyz 0.0 0.0 18.5 0.0 0.4 0.0
|
|---|
| 5992 | 3 N dx2y2 1.5 0.7 0.0 0.7 0.0 0.6
|
|---|
| 5993 | 3 N dxy 1.4 1.3 0.0 5.4 0.0 9.1
|
|---|
| 5994 | 3 N f0 0.0 0.0 0.9 0.0 17.0 0.0
|
|---|
| 5995 | 3 N f+1 1.2 0.3 0.0 0.2 0.0 0.3
|
|---|
| 5996 | 3 N f-1 2.5 0.6 0.0 0.0 0.0 1.4
|
|---|
| 5997 | 3 N f+2 0.0 0.0 2.8 0.0 6.8 0.0
|
|---|
| 5998 | 3 N f-2 0.0 0.0 17.6 0.0 0.0 0.0
|
|---|
| 5999 | 3 N f+3 2.7 0.8 0.0 1.3 0.0 4.6
|
|---|
| 6000 | 3 N f-3 1.3 0.2 0.0 0.1 0.0 0.2
|
|---|
| 6001 | 4 H s 2.2 2.2 1.8 0.5 6.7 0.3
|
|---|
| 6002 | 4 H pz 0.3 0.3 0.5 0.1 5.5 1.7
|
|---|
| 6003 | 4 H px 2.0 4.7 0.5 0.2 3.0 0.0
|
|---|
| 6004 | 4 H py 0.4 1.7 8.9 0.3 0.3 0.2
|
|---|
| 6005 | 4 H dz2 0.6 3.1 0.5 0.1 3.6 3.3
|
|---|
| 6006 | 4 H dxz 4.3 3.6 1.3 0.1 0.7 0.4
|
|---|
| 6007 | 4 H dyz 0.1 1.2 5.2 0.6 1.3 0.0
|
|---|
| 6008 | 4 H dx2y2 0.3 1.3 0.7 0.1 2.7 0.7
|
|---|
| 6009 | 4 H dxy 0.1 1.9 1.6 0.0 0.3 0.1
|
|---|
| 6010 | 5 H s 2.2 2.2 1.8 0.6 6.6 0.3
|
|---|
| 6011 | 5 H pz 0.3 0.3 0.5 0.1 5.5 1.7
|
|---|
| 6012 | 5 H px 2.0 4.7 0.5 0.3 2.9 0.0
|
|---|
| 6013 | 5 H py 0.4 1.7 8.9 0.3 0.3 0.2
|
|---|
| 6014 | 5 H dz2 0.6 3.1 0.5 0.2 3.6 3.3
|
|---|
| 6015 | 5 H dxz 4.3 3.6 1.3 0.1 0.7 0.4
|
|---|
| 6016 | 5 H dyz 0.1 1.2 5.2 0.5 1.3 0.0
|
|---|
| 6017 | 5 H dx2y2 0.3 1.3 0.7 0.2 2.6 0.7
|
|---|
| 6018 | 5 H dxy 0.1 1.9 1.6 0.0 0.3 0.1
|
|---|
| 6019 | 6 C s 0.6 2.1 0.0 1.1 0.0 3.9
|
|---|
| 6020 | 6 C pz 0.0 0.0 0.3 0.0 0.1 0.0
|
|---|
| 6021 | 6 C px 0.6 0.1 0.0 0.1 0.0 0.7
|
|---|
| 6022 | 6 C py 4.3 0.7 0.0 0.4 0.0 0.6
|
|---|
| 6023 | 6 C dz2 0.8 1.0 0.0 0.9 0.0 0.3
|
|---|
| 6024 | 6 C dxz 0.0 0.0 0.3 0.0 0.2 0.0
|
|---|
| 6025 | 6 C dyz 0.0 0.0 0.8 0.0 0.1 0.0
|
|---|
| 6026 | 6 C dx2y2 1.5 0.8 0.0 0.6 0.0 6.2
|
|---|
| 6027 | 6 C dxy 0.7 0.1 0.0 1.9 0.0 2.4
|
|---|
| 6028 | 6 C f0 0.0 0.0 1.0 0.0 2.8 0.0
|
|---|
| 6029 | 6 C f+1 1.1 0.2 0.0 0.7 0.0 1.2
|
|---|
| 6030 | 6 C f-1 1.1 2.2 0.0 0.4 0.0 0.4
|
|---|
| 6031 | 6 C f+2 0.0 0.0 0.3 0.0 0.5 0.0
|
|---|
| 6032 | 6 C f-2 0.0 0.0 3.0 0.0 0.4 0.0
|
|---|
| 6033 | 6 C f+3 1.3 0.1 0.0 1.4 0.0 0.4
|
|---|
| 6034 | 6 C f-3 0.9 0.3 0.0 0.1 0.0 3.8
|
|---|
| 6035 | 7 H s 0.3 0.1 0.0 1.9 0.0 1.0
|
|---|
| 6036 | 7 H pz 0.0 0.0 0.1 0.0 1.2 0.0
|
|---|
| 6037 | 7 H px 0.0 0.2 0.0 0.3 0.0 3.0
|
|---|
| 6038 | 7 H py 3.4 0.3 0.0 0.3 0.0 0.4
|
|---|
| 6039 | 7 H dz2 0.6 0.1 0.0 0.0 0.0 0.0
|
|---|
| 6040 | 7 H dxz 0.0 0.0 0.3 0.0 0.3 0.0
|
|---|
| 6041 | 7 H dyz 0.0 0.0 0.2 0.0 0.3 0.0
|
|---|
| 6042 | 7 H dx2y2 1.1 0.0 0.0 0.0 0.0 6.7
|
|---|
| 6043 | 7 H dxy 0.4 0.4 0.0 0.0 0.0 0.9
|
|---|
| 6044 | 8 H s 0.1 0.1 0.7 0.6 0.2 3.3
|
|---|
| 6045 | 8 H pz 0.1 0.1 0.1 0.5 0.1 0.5
|
|---|
| 6046 | 8 H px 0.2 0.1 0.0 0.2 0.3 0.5
|
|---|
| 6047 | 8 H py 0.9 0.0 1.9 0.2 0.1 0.0
|
|---|
| 6048 | 8 H dz2 0.1 0.1 0.1 1.2 0.2 0.2
|
|---|
| 6049 | 8 H dxz 0.3 0.2 0.0 0.1 0.0 0.4
|
|---|
| 6050 | 8 H dyz 0.4 0.0 0.1 0.4 0.0 0.0
|
|---|
| 6051 | 8 H dx2y2 0.0 0.2 0.4 0.4 0.0 0.1
|
|---|
| 6052 | 8 H dxy 0.1 0.1 0.6 0.1 0.3 0.2
|
|---|
| 6053 | 9 H s 0.1 0.1 0.7 0.6 0.2 3.3
|
|---|
| 6054 | 9 H pz 0.1 0.1 0.1 0.5 0.1 0.5
|
|---|
| 6055 | 9 H px 0.2 0.1 0.0 0.3 0.3 0.5
|
|---|
| 6056 | 9 H py 0.9 0.0 1.9 0.2 0.1 0.0
|
|---|
| 6057 | 9 H dz2 0.1 0.1 0.1 1.1 0.3 0.2
|
|---|
| 6058 | 9 H dxz 0.3 0.2 0.0 0.1 0.0 0.4
|
|---|
| 6059 | 9 H dyz 0.4 0.0 0.1 0.4 0.0 0.0
|
|---|
| 6060 | 9 H dx2y2 0.0 0.2 0.4 0.4 0.0 0.1
|
|---|
| 6061 | 9 H dxy 0.1 0.1 0.6 0.1 0.4 0.2
|
|---|
| 6062 |
|
|---|
| 6063 | 198 199 200 201 202 203
|
|---|
| 6064 | 2.61456 2.64994 2.70191 2.73752 2.87299 2.97857
|
|---|
| 6065 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6066 | -------- -------- -------- -------- -------- --------
|
|---|
| 6067 | 0 S s 0.0 0.3 0.0 5.4 2.0 0.0
|
|---|
| 6068 | 0 S pz 10.1 0.0 1.2 0.0 0.0 53.6
|
|---|
| 6069 | 0 S px 0.0 4.5 0.0 5.2 0.6 0.0
|
|---|
| 6070 | 0 S py 0.0 0.2 0.0 0.5 0.2 0.0
|
|---|
| 6071 | 0 S dz2 0.0 0.1 0.0 0.9 0.2 0.0
|
|---|
| 6072 | 0 S dxz 1.4 0.0 0.0 0.0 0.0 3.7
|
|---|
| 6073 | 0 S dyz 4.0 0.0 0.2 0.0 0.0 0.3
|
|---|
| 6074 | 0 S dx2y2 0.0 0.2 0.0 2.6 0.8 0.0
|
|---|
| 6075 | 0 S dxy 0.0 1.0 0.0 5.5 2.2 0.0
|
|---|
| 6076 | 0 S f0 4.4 0.0 0.5 0.0 0.0 11.6
|
|---|
| 6077 | 0 S f+1 0.0 3.0 0.0 3.9 0.2 0.0
|
|---|
| 6078 | 0 S f-1 0.0 0.1 0.0 0.0 0.4 0.0
|
|---|
| 6079 | 0 S f+2 58.9 0.0 0.1 0.0 0.0 9.2
|
|---|
| 6080 | 0 S f-2 2.0 0.0 0.4 0.0 0.0 0.1
|
|---|
| 6081 | 0 S f+3 0.0 20.4 0.0 22.8 0.1 0.0
|
|---|
| 6082 | 0 S f-3 0.0 1.5 0.0 3.0 30.4 0.0
|
|---|
| 6083 | 1 H s 0.0 1.2 0.0 2.1 0.4 0.0
|
|---|
| 6084 | 1 H pz 1.4 0.0 0.0 0.0 0.0 4.8
|
|---|
| 6085 | 1 H px 0.0 0.7 0.0 7.3 1.0 0.0
|
|---|
| 6086 | 1 H py 0.0 0.2 0.0 0.4 2.5 0.0
|
|---|
| 6087 | 1 H dz2 0.0 0.0 0.0 1.1 0.5 0.0
|
|---|
| 6088 | 1 H dxz 3.2 0.0 0.1 0.0 0.0 5.9
|
|---|
| 6089 | 1 H dyz 0.1 0.0 0.0 0.0 0.0 0.2
|
|---|
| 6090 | 1 H dx2y2 0.0 1.5 0.0 5.2 0.1 0.0
|
|---|
| 6091 | 1 H dxy 0.0 0.5 0.0 1.2 5.1 0.0
|
|---|
| 6092 | 2 H s 0.0 0.1 0.0 0.2 1.8 0.0
|
|---|
| 6093 | 2 H pz 4.4 0.0 0.1 0.0 0.0 0.3
|
|---|
| 6094 | 2 H px 0.0 2.0 0.0 0.9 0.1 0.0
|
|---|
| 6095 | 2 H py 0.0 0.3 0.0 0.2 2.3 0.0
|
|---|
| 6096 | 2 H dxz 0.0 0.0 0.0 0.0 0.0 0.3
|
|---|
| 6097 | 2 H dyz 6.8 0.0 0.1 0.0 0.0 0.4
|
|---|
| 6098 | 2 H dx2y2 0.0 0.2 0.0 0.2 1.7 0.0
|
|---|
| 6099 | 2 H dxy 0.0 3.5 0.0 2.7 0.0 0.0
|
|---|
| 6100 | 3 N s 0.0 4.7 0.0 3.4 0.4 0.0
|
|---|
| 6101 | 3 N pz 0.2 0.0 1.9 0.0 0.0 0.1
|
|---|
| 6102 | 3 N px 0.0 1.4 0.0 0.4 0.1 0.0
|
|---|
| 6103 | 3 N py 0.0 0.2 0.0 0.2 0.4 0.0
|
|---|
| 6104 | 3 N dz2 0.0 0.1 0.0 1.6 1.1 0.0
|
|---|
| 6105 | 3 N dxz 0.0 0.0 5.7 0.0 0.0 0.5
|
|---|
| 6106 | 3 N dyz 0.1 0.0 6.8 0.0 0.0 0.2
|
|---|
| 6107 | 3 N dx2y2 0.0 2.8 0.0 0.4 3.3 0.0
|
|---|
| 6108 | 3 N dxy 0.0 6.6 0.0 0.5 1.2 0.0
|
|---|
| 6109 | 3 N f0 0.5 0.0 6.5 0.0 0.0 0.7
|
|---|
| 6110 | 3 N f+1 0.0 0.5 0.0 0.1 1.3 0.0
|
|---|
| 6111 | 3 N f-1 0.0 0.2 0.0 0.2 0.1 0.0
|
|---|
| 6112 | 3 N f+2 0.3 0.0 0.7 0.0 0.0 0.7
|
|---|
| 6113 | 3 N f-2 0.4 0.0 15.0 0.0 0.0 1.1
|
|---|
| 6114 | 3 N f+3 0.0 4.5 0.0 2.3 0.3 0.0
|
|---|
| 6115 | 3 N f-3 0.0 0.2 0.0 0.9 1.7 0.0
|
|---|
| 6116 | 4 H s 0.1 1.2 0.8 0.4 1.9 0.1
|
|---|
| 6117 | 4 H pz 0.1 0.7 0.6 0.5 0.1 0.2
|
|---|
| 6118 | 4 H px 0.1 0.9 2.2 0.2 0.0 0.4
|
|---|
| 6119 | 4 H py 0.0 0.0 1.0 0.3 0.4 0.3
|
|---|
| 6120 | 4 H dz2 0.0 0.6 0.2 0.3 0.3 0.1
|
|---|
| 6121 | 4 H dxz 0.0 0.7 0.5 0.2 0.0 0.3
|
|---|
| 6122 | 4 H dyz 0.0 0.0 0.8 0.1 1.0 0.3
|
|---|
| 6123 | 4 H dx2y2 0.0 0.1 1.4 0.1 0.0 0.0
|
|---|
| 6124 | 4 H dxy 0.1 0.0 0.1 0.2 0.2 0.3
|
|---|
| 6125 | 5 H s 0.1 1.2 0.8 0.4 1.9 0.1
|
|---|
| 6126 | 5 H pz 0.1 0.7 0.6 0.5 0.1 0.2
|
|---|
| 6127 | 5 H px 0.1 0.9 2.2 0.2 0.0 0.4
|
|---|
| 6128 | 5 H py 0.0 0.0 1.0 0.3 0.4 0.3
|
|---|
| 6129 | 5 H dz2 0.0 0.6 0.2 0.3 0.3 0.1
|
|---|
| 6130 | 5 H dxz 0.0 0.7 0.5 0.2 0.0 0.3
|
|---|
| 6131 | 5 H dyz 0.0 0.0 0.8 0.1 1.0 0.3
|
|---|
| 6132 | 5 H dx2y2 0.0 0.1 1.4 0.1 0.0 0.0
|
|---|
| 6133 | 5 H dxy 0.1 0.0 0.1 0.2 0.2 0.3
|
|---|
| 6134 | 6 C s 0.0 1.9 0.0 1.0 11.4 0.0
|
|---|
| 6135 | 6 C pz 0.0 0.0 1.1 0.0 0.0 0.1
|
|---|
| 6136 | 6 C px 0.0 0.3 0.0 0.3 0.3 0.0
|
|---|
| 6137 | 6 C py 0.0 0.3 0.0 0.1 1.1 0.0
|
|---|
| 6138 | 6 C dz2 0.0 1.0 0.0 1.1 0.2 0.0
|
|---|
| 6139 | 6 C dxz 0.0 0.0 0.9 0.0 0.0 0.0
|
|---|
| 6140 | 6 C dyz 0.0 0.0 10.5 0.0 0.0 0.1
|
|---|
| 6141 | 6 C dx2y2 0.0 2.3 0.0 0.1 1.7 0.0
|
|---|
| 6142 | 6 C dxy 0.0 3.7 0.0 0.8 0.6 0.0
|
|---|
| 6143 | 6 C f0 0.0 0.0 2.1 0.0 0.0 0.1
|
|---|
| 6144 | 6 C f+1 0.0 2.8 0.0 0.7 1.1 0.0
|
|---|
| 6145 | 6 C f-1 0.0 0.5 0.0 1.2 0.3 0.0
|
|---|
| 6146 | 6 C f+2 0.0 0.0 2.3 0.0 0.0 1.0
|
|---|
| 6147 | 6 C f-2 0.3 0.0 4.0 0.0 0.0 0.1
|
|---|
| 6148 | 6 C f+3 0.0 2.0 0.0 0.5 0.2 0.0
|
|---|
| 6149 | 6 C f-3 0.0 0.1 0.0 0.1 0.4 0.0
|
|---|
| 6150 | 7 H s 0.0 3.5 0.0 1.4 0.9 0.0
|
|---|
| 6151 | 7 H pz 0.1 0.0 0.4 0.0 0.0 0.0
|
|---|
| 6152 | 7 H px 0.0 0.3 0.0 0.2 0.8 0.0
|
|---|
| 6153 | 7 H py 0.0 1.0 0.0 0.0 0.2 0.0
|
|---|
| 6154 | 7 H dz2 0.0 0.4 0.0 0.0 0.1 0.0
|
|---|
| 6155 | 7 H dxz 0.0 0.0 1.0 0.0 0.0 0.1
|
|---|
| 6156 | 7 H dyz 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 6157 | 7 H dx2y2 0.0 1.6 0.0 0.0 0.0 0.0
|
|---|
| 6158 | 7 H dxy 0.0 0.0 0.0 0.1 1.5 0.0
|
|---|
| 6159 | 8 H s 0.1 0.1 3.7 0.5 1.8 0.1
|
|---|
| 6160 | 8 H pz 0.0 0.6 0.1 0.5 0.5 0.0
|
|---|
| 6161 | 8 H px 0.0 0.2 0.2 0.4 0.7 0.0
|
|---|
| 6162 | 8 H py 0.0 0.1 1.3 0.2 0.1 0.1
|
|---|
| 6163 | 8 H dz2 0.0 1.7 0.6 1.0 0.2 0.0
|
|---|
| 6164 | 8 H dxz 0.0 0.0 0.7 0.0 0.8 0.0
|
|---|
| 6165 | 8 H dyz 0.0 0.2 1.6 0.3 0.2 0.0
|
|---|
| 6166 | 8 H dx2y2 0.0 0.2 1.6 0.1 0.1 0.0
|
|---|
| 6167 | 8 H dxy 0.0 0.4 1.5 0.2 0.1 0.1
|
|---|
| 6168 | 9 H s 0.1 0.1 3.7 0.5 1.8 0.1
|
|---|
| 6169 | 9 H pz 0.0 0.6 0.1 0.5 0.5 0.0
|
|---|
| 6170 | 9 H px 0.0 0.2 0.2 0.4 0.7 0.0
|
|---|
| 6171 | 9 H py 0.0 0.1 1.3 0.2 0.1 0.1
|
|---|
| 6172 | 9 H dz2 0.0 1.7 0.6 1.0 0.2 0.0
|
|---|
| 6173 | 9 H dxz 0.0 0.0 0.7 0.0 0.8 0.0
|
|---|
| 6174 | 9 H dyz 0.0 0.2 1.6 0.3 0.2 0.0
|
|---|
| 6175 | 9 H dx2y2 0.0 0.2 1.6 0.1 0.1 0.0
|
|---|
| 6176 | 9 H dxy 0.0 0.4 1.5 0.2 0.1 0.1
|
|---|
| 6177 |
|
|---|
| 6178 | 204 205 206 207 208 209
|
|---|
| 6179 | 3.02027 3.11809 3.25233 3.38159 3.38218 3.41269
|
|---|
| 6180 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6181 | -------- -------- -------- -------- -------- --------
|
|---|
| 6182 | 0 S s 0.9 3.2 0.6 0.0 4.4 0.3
|
|---|
| 6183 | 0 S pz 0.0 0.0 0.0 0.3 0.0 0.0
|
|---|
| 6184 | 0 S px 3.6 9.0 1.0 0.0 27.9 0.0
|
|---|
| 6185 | 0 S py 0.5 32.1 1.5 0.0 1.6 0.6
|
|---|
| 6186 | 0 S dz2 0.2 0.8 0.2 0.0 0.4 0.1
|
|---|
| 6187 | 0 S dx2y2 1.5 0.2 0.2 0.0 3.6 0.0
|
|---|
| 6188 | 0 S dxy 1.5 1.2 0.1 0.0 0.1 0.2
|
|---|
| 6189 | 0 S f+1 2.2 2.1 0.2 0.0 2.1 0.1
|
|---|
| 6190 | 0 S f-1 1.1 7.4 0.1 0.0 1.5 0.0
|
|---|
| 6191 | 0 S f+3 0.5 1.4 0.2 0.0 2.6 0.1
|
|---|
| 6192 | 0 S f-3 14.4 0.4 0.5 0.0 0.3 0.1
|
|---|
| 6193 | 1 H s 2.1 1.7 0.2 0.0 8.1 0.8
|
|---|
| 6194 | 1 H pz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 6195 | 1 H px 0.4 0.5 0.5 0.0 1.1 0.1
|
|---|
| 6196 | 1 H py 1.4 2.4 1.0 0.0 0.3 0.3
|
|---|
| 6197 | 1 H dz2 0.1 0.1 0.5 0.0 1.4 0.0
|
|---|
| 6198 | 1 H dx2y2 0.2 0.6 0.7 0.0 3.9 0.7
|
|---|
| 6199 | 1 H dxy 2.5 0.7 0.7 0.0 0.1 0.1
|
|---|
| 6200 | 2 H s 3.8 19.7 0.4 0.0 6.4 1.2
|
|---|
| 6201 | 2 H px 0.0 0.0 0.6 0.0 0.1 0.0
|
|---|
| 6202 | 2 H py 1.8 2.3 0.2 0.0 0.9 0.1
|
|---|
| 6203 | 2 H dz2 0.0 0.3 0.2 0.0 3.6 0.3
|
|---|
| 6204 | 2 H dx2y2 0.3 4.0 0.0 0.0 0.4 0.2
|
|---|
| 6205 | 2 H dxy 0.0 0.0 0.1 0.0 0.1 0.3
|
|---|
| 6206 | 3 N s 9.3 0.1 0.6 0.0 2.7 0.1
|
|---|
| 6207 | 3 N pz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 6208 | 3 N px 1.3 0.0 0.4 0.0 1.0 0.6
|
|---|
| 6209 | 3 N py 0.3 0.1 2.1 0.0 1.4 0.7
|
|---|
| 6210 | 3 N dz2 0.7 0.0 0.8 0.0 0.8 0.2
|
|---|
| 6211 | 3 N dxz 0.0 0.0 0.0 0.3 0.0 0.0
|
|---|
| 6212 | 3 N dyz 0.0 0.0 0.0 0.3 0.0 0.0
|
|---|
| 6213 | 3 N dx2y2 0.9 0.1 0.6 0.0 0.7 0.1
|
|---|
| 6214 | 3 N dxy 0.8 0.6 0.1 0.0 0.3 0.6
|
|---|
| 6215 | 3 N f+1 0.5 0.0 0.3 0.0 0.2 0.1
|
|---|
| 6216 | 3 N f-1 0.9 0.2 0.6 0.0 0.1 0.2
|
|---|
| 6217 | 3 N f+2 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 6218 | 3 N f-2 0.0 0.0 0.0 0.4 0.0 0.0
|
|---|
| 6219 | 3 N f+3 0.1 0.1 0.1 0.0 0.3 0.1
|
|---|
| 6220 | 3 N f-3 1.1 0.5 0.5 0.0 1.5 0.2
|
|---|
| 6221 | 4 H s 2.7 0.1 0.3 0.5 0.9 0.0
|
|---|
| 6222 | 4 H pz 0.6 0.0 0.0 0.1 0.0 0.1
|
|---|
| 6223 | 4 H px 0.1 0.0 0.2 0.1 0.3 0.0
|
|---|
| 6224 | 4 H py 0.1 0.1 0.4 0.1 0.1 0.0
|
|---|
| 6225 | 4 H dz2 0.2 0.1 0.4 0.1 0.5 0.7
|
|---|
| 6226 | 4 H dxz 0.2 0.0 0.1 0.1 0.2 0.0
|
|---|
| 6227 | 4 H dyz 0.5 0.0 0.5 0.3 0.0 0.1
|
|---|
| 6228 | 4 H dx2y2 0.2 0.0 0.0 0.4 0.0 0.1
|
|---|
| 6229 | 4 H dxy 0.7 0.7 0.2 0.2 0.1 0.1
|
|---|
| 6230 | 5 H s 2.7 0.1 0.3 0.5 0.9 0.0
|
|---|
| 6231 | 5 H pz 0.6 0.0 0.0 0.1 0.0 0.1
|
|---|
| 6232 | 5 H px 0.1 0.0 0.2 0.1 0.3 0.0
|
|---|
| 6233 | 5 H py 0.1 0.1 0.4 0.1 0.1 0.0
|
|---|
| 6234 | 5 H dz2 0.2 0.1 0.4 0.1 0.5 0.7
|
|---|
| 6235 | 5 H dxz 0.2 0.0 0.1 0.1 0.2 0.0
|
|---|
| 6236 | 5 H dyz 0.5 0.0 0.5 0.3 0.0 0.1
|
|---|
| 6237 | 5 H dx2y2 0.2 0.0 0.0 0.4 0.0 0.1
|
|---|
| 6238 | 5 H dxy 0.6 0.7 0.2 0.2 0.1 0.1
|
|---|
| 6239 | 6 C s 10.3 0.4 7.3 0.0 1.9 0.0
|
|---|
| 6240 | 6 C pz 0.0 0.0 0.0 2.3 0.0 0.0
|
|---|
| 6241 | 6 C px 0.7 0.1 1.3 0.0 0.7 1.3
|
|---|
| 6242 | 6 C py 0.6 0.8 0.5 0.0 6.8 1.1
|
|---|
| 6243 | 6 C dz2 1.3 0.2 0.6 0.0 0.2 4.9
|
|---|
| 6244 | 6 C dxz 0.0 0.0 0.0 11.1 0.0 0.0
|
|---|
| 6245 | 6 C dyz 0.0 0.0 0.0 6.5 0.0 0.0
|
|---|
| 6246 | 6 C dx2y2 6.0 0.1 0.9 0.0 0.7 0.6
|
|---|
| 6247 | 6 C dxy 0.0 0.3 3.0 0.0 0.0 7.2
|
|---|
| 6248 | 6 C f0 0.0 0.0 0.0 1.1 0.0 0.0
|
|---|
| 6249 | 6 C f+1 2.0 0.8 31.6 0.0 1.0 1.3
|
|---|
| 6250 | 6 C f-1 0.9 0.0 0.9 0.0 0.9 16.9
|
|---|
| 6251 | 6 C f+2 0.0 0.0 0.0 16.4 0.0 0.0
|
|---|
| 6252 | 6 C f-2 0.0 0.0 0.0 8.7 0.0 0.0
|
|---|
| 6253 | 6 C f+3 0.3 0.6 0.0 0.0 0.4 1.4
|
|---|
| 6254 | 6 C f-3 0.7 0.2 3.2 0.0 1.4 14.4
|
|---|
| 6255 | 7 H s 2.9 0.3 3.8 0.0 0.1 23.3
|
|---|
| 6256 | 7 H pz 0.0 0.0 0.0 0.9 0.0 0.0
|
|---|
| 6257 | 7 H px 0.8 0.0 0.2 0.0 0.0 1.0
|
|---|
| 6258 | 7 H py 0.1 0.0 0.0 0.0 0.2 0.2
|
|---|
| 6259 | 7 H dz2 0.2 0.0 0.4 0.0 0.3 0.4
|
|---|
| 6260 | 7 H dxz 0.0 0.0 0.0 1.2 0.0 0.0
|
|---|
| 6261 | 7 H dyz 0.0 0.0 0.0 1.1 0.0 0.0
|
|---|
| 6262 | 7 H dx2y2 0.7 0.0 0.0 0.0 0.1 0.2
|
|---|
| 6263 | 7 H dxy 0.2 0.1 0.8 0.0 0.1 2.1
|
|---|
| 6264 | 8 H s 1.0 0.2 7.5 18.7 0.2 4.1
|
|---|
| 6265 | 8 H pz 0.3 0.1 0.9 0.6 0.0 0.3
|
|---|
| 6266 | 8 H px 0.3 0.1 0.4 0.7 0.0 0.3
|
|---|
| 6267 | 8 H py 0.2 0.0 0.3 0.1 0.0 0.1
|
|---|
| 6268 | 8 H dz2 0.2 0.1 0.7 0.1 0.1 0.4
|
|---|
| 6269 | 8 H dxz 0.7 0.1 2.6 0.9 0.0 0.0
|
|---|
| 6270 | 8 H dyz 0.6 0.0 0.0 0.6 0.0 0.7
|
|---|
| 6271 | 8 H dx2y2 0.1 0.2 0.2 0.3 0.1 0.2
|
|---|
| 6272 | 8 H dxy 0.1 0.0 0.2 0.3 0.1 0.2
|
|---|
| 6273 | 9 H s 1.0 0.2 7.5 18.7 0.2 4.0
|
|---|
| 6274 | 9 H pz 0.3 0.1 0.9 0.6 0.0 0.3
|
|---|
| 6275 | 9 H px 0.3 0.1 0.4 0.7 0.0 0.3
|
|---|
| 6276 | 9 H py 0.2 0.0 0.3 0.1 0.0 0.1
|
|---|
| 6277 | 9 H dz2 0.2 0.1 0.7 0.1 0.1 0.4
|
|---|
| 6278 | 9 H dxz 0.7 0.1 2.6 0.9 0.0 0.0
|
|---|
| 6279 | 9 H dyz 0.6 0.0 0.0 0.6 0.0 0.7
|
|---|
| 6280 | 9 H dx2y2 0.1 0.2 0.2 0.3 0.1 0.2
|
|---|
| 6281 | 9 H dxy 0.1 0.0 0.2 0.3 0.1 0.2
|
|---|
| 6282 |
|
|---|
| 6283 | 210 211 212 213 214 215
|
|---|
| 6284 | 3.49296 3.57133 3.60150 3.61655 3.63468 3.64920
|
|---|
| 6285 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6286 | -------- -------- -------- -------- -------- --------
|
|---|
| 6287 | 0 S s 2.2 3.4 0.0 0.0 0.6 0.0
|
|---|
| 6288 | 0 S px 0.4 1.3 0.0 0.0 0.1 0.0
|
|---|
| 6289 | 0 S py 3.4 23.1 0.0 0.0 0.3 0.0
|
|---|
| 6290 | 0 S dz2 0.1 0.1 0.0 0.0 0.1 0.0
|
|---|
| 6291 | 0 S dx2y2 0.3 1.1 0.0 0.0 0.1 0.0
|
|---|
| 6292 | 0 S dxy 0.0 0.5 0.0 0.0 0.1 0.0
|
|---|
| 6293 | 0 S f+1 0.0 0.4 0.0 0.0 0.3 0.0
|
|---|
| 6294 | 0 S f-1 0.3 0.0 0.0 0.0 0.3 0.0
|
|---|
| 6295 | 0 S f+3 0.2 0.3 0.0 0.0 0.1 0.0
|
|---|
| 6296 | 0 S f-3 0.2 0.2 0.0 0.0 0.0 0.0
|
|---|
| 6297 | 1 H s 0.4 4.8 0.0 0.0 4.3 0.0
|
|---|
| 6298 | 1 H pz 0.0 0.0 0.2 0.2 0.0 0.1
|
|---|
| 6299 | 1 H px 0.0 0.1 0.0 0.0 0.5 0.0
|
|---|
| 6300 | 1 H py 0.1 0.2 0.0 0.0 0.5 0.0
|
|---|
| 6301 | 1 H dz2 0.5 0.5 0.0 0.0 0.8 0.0
|
|---|
| 6302 | 1 H dxz 0.0 0.0 0.0 0.1 0.0 0.2
|
|---|
| 6303 | 1 H dyz 0.0 0.0 0.2 0.3 0.0 0.3
|
|---|
| 6304 | 1 H dx2y2 0.1 0.3 0.0 0.0 0.8 0.0
|
|---|
| 6305 | 1 H dxy 0.6 0.9 0.0 0.0 0.1 0.0
|
|---|
| 6306 | 2 H s 12.9 12.4 0.0 0.0 1.4 0.0
|
|---|
| 6307 | 2 H px 0.1 0.4 0.0 0.0 0.1 0.0
|
|---|
| 6308 | 2 H py 0.9 0.3 0.0 0.0 0.1 0.0
|
|---|
| 6309 | 2 H dz2 4.5 3.2 0.0 0.0 1.3 0.0
|
|---|
| 6310 | 2 H dxz 0.0 0.0 0.1 0.0 0.0 0.4
|
|---|
| 6311 | 2 H dx2y2 3.5 4.7 0.0 0.0 0.0 0.0
|
|---|
| 6312 | 2 H dxy 0.0 0.7 0.0 0.0 0.2 0.0
|
|---|
| 6313 | 3 N s 1.9 0.5 0.0 0.0 0.5 0.0
|
|---|
| 6314 | 3 N pz 0.0 0.0 0.5 0.2 0.0 0.4
|
|---|
| 6315 | 3 N px 1.4 0.2 0.0 0.0 1.3 0.0
|
|---|
| 6316 | 3 N py 4.9 0.0 0.0 0.0 0.7 0.0
|
|---|
| 6317 | 3 N dz2 0.1 0.2 0.0 0.0 0.1 0.0
|
|---|
| 6318 | 3 N dxz 0.0 0.0 0.3 0.4 0.0 0.6
|
|---|
| 6319 | 3 N dyz 0.0 0.0 0.3 0.1 0.0 0.2
|
|---|
| 6320 | 3 N dx2y2 0.8 0.3 0.0 0.0 0.2 0.0
|
|---|
| 6321 | 3 N dxy 0.8 0.3 0.0 0.0 0.9 0.0
|
|---|
| 6322 | 3 N f0 0.0 0.0 0.3 0.1 0.0 0.1
|
|---|
| 6323 | 3 N f+1 0.6 0.9 0.0 0.0 0.1 0.0
|
|---|
| 6324 | 3 N f-1 1.3 0.5 0.0 0.0 0.4 0.0
|
|---|
| 6325 | 3 N f+2 0.0 0.0 0.2 0.4 0.0 0.7
|
|---|
| 6326 | 3 N f-2 0.0 0.0 1.9 0.5 0.0 1.3
|
|---|
| 6327 | 3 N f+3 0.5 0.1 0.0 0.0 0.1 0.0
|
|---|
| 6328 | 3 N f-3 0.9 0.3 0.0 0.0 0.5 0.0
|
|---|
| 6329 | 4 H s 0.4 1.1 0.7 1.9 0.3 4.7
|
|---|
| 6330 | 4 H pz 0.1 0.0 0.1 0.1 0.0 0.1
|
|---|
| 6331 | 4 H px 0.0 0.4 0.1 0.2 0.1 0.2
|
|---|
| 6332 | 4 H py 0.1 0.1 0.2 0.1 0.0 0.0
|
|---|
| 6333 | 4 H dz2 0.2 0.1 0.0 0.0 0.5 0.2
|
|---|
| 6334 | 4 H dxz 0.2 0.4 0.1 0.1 0.0 0.1
|
|---|
| 6335 | 4 H dyz 0.0 0.2 0.2 0.4 0.2 0.9
|
|---|
| 6336 | 4 H dx2y2 0.1 0.4 0.3 1.3 0.2 2.3
|
|---|
| 6337 | 4 H dxy 0.0 0.1 0.0 0.0 0.4 0.1
|
|---|
| 6338 | 5 H s 0.4 1.1 0.7 1.9 0.3 4.7
|
|---|
| 6339 | 5 H pz 0.1 0.0 0.1 0.1 0.0 0.1
|
|---|
| 6340 | 5 H px 0.0 0.4 0.1 0.2 0.1 0.2
|
|---|
| 6341 | 5 H py 0.1 0.1 0.2 0.1 0.0 0.0
|
|---|
| 6342 | 5 H dz2 0.2 0.1 0.0 0.0 0.5 0.2
|
|---|
| 6343 | 5 H dxz 0.2 0.4 0.1 0.1 0.0 0.1
|
|---|
| 6344 | 5 H dyz 0.0 0.2 0.2 0.4 0.2 0.9
|
|---|
| 6345 | 5 H dx2y2 0.1 0.4 0.3 1.3 0.2 2.3
|
|---|
| 6346 | 5 H dxy 0.0 0.1 0.0 0.0 0.4 0.1
|
|---|
| 6347 | 6 C s 1.0 0.5 0.0 0.0 0.7 0.0
|
|---|
| 6348 | 6 C pz 0.0 0.0 14.6 0.0 0.0 3.6
|
|---|
| 6349 | 6 C px 2.0 4.8 0.0 0.0 0.1 0.0
|
|---|
| 6350 | 6 C py 20.4 1.4 0.0 0.0 0.1 0.0
|
|---|
| 6351 | 6 C dz2 1.1 1.0 0.0 0.0 6.3 0.0
|
|---|
| 6352 | 6 C dxz 0.0 0.0 1.0 2.3 0.0 10.0
|
|---|
| 6353 | 6 C dyz 0.0 0.0 8.6 4.8 0.0 3.0
|
|---|
| 6354 | 6 C dx2y2 0.5 0.7 0.0 0.0 14.3 0.0
|
|---|
| 6355 | 6 C dxy 2.5 0.1 0.0 0.0 5.9 0.0
|
|---|
| 6356 | 6 C f0 0.0 0.0 0.9 41.0 0.0 1.2
|
|---|
| 6357 | 6 C f+1 2.8 2.6 0.0 0.0 0.3 0.0
|
|---|
| 6358 | 6 C f-1 6.8 0.3 0.0 0.0 0.6 0.0
|
|---|
| 6359 | 6 C f+2 0.0 0.0 3.5 2.2 0.0 28.3
|
|---|
| 6360 | 6 C f-2 0.0 0.0 32.6 0.1 0.0 6.1
|
|---|
| 6361 | 6 C f+3 2.8 7.2 0.0 0.0 13.0 0.0
|
|---|
| 6362 | 6 C f-3 2.8 4.0 0.0 0.0 3.7 0.0
|
|---|
| 6363 | 7 H s 0.2 0.7 0.0 0.0 0.1 0.0
|
|---|
| 6364 | 7 H pz 0.0 0.0 1.7 3.6 0.0 0.3
|
|---|
| 6365 | 7 H px 0.1 0.3 0.0 0.0 1.7 0.0
|
|---|
| 6366 | 7 H py 0.1 1.0 0.0 0.0 4.3 0.0
|
|---|
| 6367 | 7 H dz2 1.0 0.1 0.0 0.0 5.3 0.0
|
|---|
| 6368 | 7 H dxz 0.0 0.0 6.6 0.7 0.0 0.5
|
|---|
| 6369 | 7 H dyz 0.0 0.0 0.1 6.7 0.0 2.4
|
|---|
| 6370 | 7 H dx2y2 0.6 2.6 0.0 0.0 4.1 0.0
|
|---|
| 6371 | 7 H dxy 0.2 0.5 0.0 0.0 3.9 0.0
|
|---|
| 6372 | 8 H s 0.3 0.1 0.6 0.1 0.2 0.6
|
|---|
| 6373 | 8 H pz 0.4 0.1 0.8 0.8 1.2 0.9
|
|---|
| 6374 | 8 H px 0.0 0.6 0.1 1.7 0.6 1.2
|
|---|
| 6375 | 8 H py 0.7 0.0 1.9 0.7 0.2 2.1
|
|---|
| 6376 | 8 H dz2 0.5 0.6 1.4 1.4 0.1 1.8
|
|---|
| 6377 | 8 H dxz 0.0 0.2 0.1 0.2 0.5 0.6
|
|---|
| 6378 | 8 H dyz 0.7 0.0 6.1 0.1 1.7 3.7
|
|---|
| 6379 | 8 H dx2y2 0.6 0.4 0.0 7.1 2.6 0.2
|
|---|
| 6380 | 8 H dxy 1.4 0.1 0.2 1.8 0.4 0.2
|
|---|
| 6381 | 9 H s 0.3 0.1 0.6 0.1 0.2 0.6
|
|---|
| 6382 | 9 H pz 0.4 0.1 0.8 0.8 1.2 0.9
|
|---|
| 6383 | 9 H px 0.0 0.6 0.1 1.7 0.6 1.2
|
|---|
| 6384 | 9 H py 0.7 0.0 1.9 0.7 0.2 2.1
|
|---|
| 6385 | 9 H dz2 0.5 0.6 1.4 1.4 0.1 1.8
|
|---|
| 6386 | 9 H dxz 0.0 0.2 0.1 0.2 0.5 0.6
|
|---|
| 6387 | 9 H dyz 0.7 0.0 6.1 0.1 1.7 3.7
|
|---|
| 6388 | 9 H dx2y2 0.6 0.4 0.0 7.1 2.6 0.2
|
|---|
| 6389 | 9 H dxy 1.4 0.1 0.2 1.8 0.4 0.2
|
|---|
| 6390 |
|
|---|
| 6391 | 216 217 218 219 220 221
|
|---|
| 6392 | 3.71354 3.74034 3.78390 3.79756 3.86571 3.89525
|
|---|
| 6393 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6394 | -------- -------- -------- -------- -------- --------
|
|---|
| 6395 | 0 S s 1.1 1.7 0.0 0.7 0.0 0.0
|
|---|
| 6396 | 0 S px 3.1 0.7 0.0 7.1 0.4 0.0
|
|---|
| 6397 | 0 S py 0.4 0.6 0.0 5.9 1.2 0.0
|
|---|
| 6398 | 0 S dz2 0.0 0.1 0.0 0.1 0.0 0.0
|
|---|
| 6399 | 0 S dx2y2 0.4 0.3 0.0 1.0 0.2 0.0
|
|---|
| 6400 | 0 S f+1 0.0 0.1 0.0 0.1 0.0 0.0
|
|---|
| 6401 | 0 S f-1 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 6402 | 0 S f-2 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 6403 | 0 S f+3 0.1 0.3 0.0 0.1 0.0 0.0
|
|---|
| 6404 | 0 S f-3 0.2 0.1 0.0 0.0 0.1 0.0
|
|---|
| 6405 | 1 H s 3.1 12.1 0.0 18.0 0.4 0.0
|
|---|
| 6406 | 1 H pz 0.0 0.0 0.5 0.0 0.0 0.1
|
|---|
| 6407 | 1 H px 1.7 0.5 0.0 0.7 0.1 0.0
|
|---|
| 6408 | 1 H py 1.1 0.2 0.0 0.8 0.3 0.0
|
|---|
| 6409 | 1 H dz2 2.2 0.6 0.0 3.8 0.2 0.0
|
|---|
| 6410 | 1 H dxz 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 6411 | 1 H dyz 0.0 0.0 0.4 0.0 0.0 0.4
|
|---|
| 6412 | 1 H dx2y2 0.7 4.6 0.0 6.2 0.6 0.0
|
|---|
| 6413 | 1 H dxy 0.3 0.3 0.0 0.4 0.1 0.0
|
|---|
| 6414 | 2 H s 0.1 0.2 0.0 2.9 0.3 0.0
|
|---|
| 6415 | 2 H px 0.3 0.0 0.0 0.2 0.0 0.0
|
|---|
| 6416 | 2 H py 0.2 0.1 0.0 0.1 0.0 0.0
|
|---|
| 6417 | 2 H dz2 2.1 1.8 0.0 0.1 0.8 0.0
|
|---|
| 6418 | 2 H dxz 0.0 0.0 0.0 0.0 0.0 5.3
|
|---|
| 6419 | 2 H dx2y2 1.5 0.4 0.0 5.2 0.0 0.0
|
|---|
| 6420 | 2 H dxy 0.1 1.1 0.0 0.7 0.0 0.0
|
|---|
| 6421 | 3 N s 0.6 0.7 0.0 0.1 0.4 0.0
|
|---|
| 6422 | 3 N pz 0.0 0.0 1.2 0.0 0.0 0.3
|
|---|
| 6423 | 3 N px 0.9 3.6 0.0 0.2 0.5 0.0
|
|---|
| 6424 | 3 N py 3.9 4.7 0.0 0.2 8.5 0.0
|
|---|
| 6425 | 3 N dz2 0.7 0.3 0.0 0.2 0.2 0.0
|
|---|
| 6426 | 3 N dxz 0.0 0.0 1.7 0.0 0.0 1.2
|
|---|
| 6427 | 3 N dyz 0.0 0.0 0.2 0.0 0.0 0.4
|
|---|
| 6428 | 3 N dx2y2 0.6 0.0 0.0 0.1 0.3 0.0
|
|---|
| 6429 | 3 N dxy 0.1 0.1 0.0 0.2 0.6 0.0
|
|---|
| 6430 | 3 N f0 0.0 0.0 0.5 0.0 0.0 1.2
|
|---|
| 6431 | 3 N f+1 2.3 0.4 0.0 0.2 0.4 0.0
|
|---|
| 6432 | 3 N f-1 1.8 0.3 0.0 0.3 0.4 0.0
|
|---|
| 6433 | 3 N f+2 0.0 0.0 0.3 0.0 0.0 2.8
|
|---|
| 6434 | 3 N f-2 0.0 0.0 2.5 0.0 0.0 0.5
|
|---|
| 6435 | 3 N f+3 0.2 0.0 0.0 0.1 1.8 0.0
|
|---|
| 6436 | 3 N f-3 1.1 0.8 0.0 0.1 1.7 0.0
|
|---|
| 6437 | 4 H s 5.3 0.9 5.1 0.2 0.1 5.0
|
|---|
| 6438 | 4 H pz 0.4 0.1 0.2 0.1 0.4 0.8
|
|---|
| 6439 | 4 H px 0.3 0.0 0.2 0.5 0.1 0.3
|
|---|
| 6440 | 4 H py 0.1 0.1 0.8 0.0 0.4 0.2
|
|---|
| 6441 | 4 H dz2 2.6 0.5 0.6 0.1 0.1 0.1
|
|---|
| 6442 | 4 H dxz 0.0 0.0 0.3 0.2 0.0 2.4
|
|---|
| 6443 | 4 H dyz 0.3 0.6 0.2 0.0 0.3 0.0
|
|---|
| 6444 | 4 H dx2y2 0.8 0.0 1.2 0.1 1.7 0.4
|
|---|
| 6445 | 4 H dxy 0.4 0.0 0.1 0.2 0.9 4.7
|
|---|
| 6446 | 5 H s 5.3 0.9 5.1 0.2 0.1 5.0
|
|---|
| 6447 | 5 H pz 0.4 0.1 0.2 0.1 0.4 0.8
|
|---|
| 6448 | 5 H px 0.3 0.0 0.2 0.5 0.1 0.3
|
|---|
| 6449 | 5 H py 0.1 0.1 0.8 0.0 0.4 0.2
|
|---|
| 6450 | 5 H dz2 2.6 0.5 0.6 0.1 0.1 0.1
|
|---|
| 6451 | 5 H dxz 0.0 0.0 0.3 0.2 0.0 2.4
|
|---|
| 6452 | 5 H dyz 0.3 0.6 0.2 0.0 0.3 0.0
|
|---|
| 6453 | 5 H dx2y2 0.8 0.0 1.2 0.1 1.7 0.4
|
|---|
| 6454 | 5 H dxy 0.4 0.0 0.1 0.2 0.9 4.7
|
|---|
| 6455 | 6 C s 0.3 0.0 0.0 0.1 0.1 0.0
|
|---|
| 6456 | 6 C pz 0.0 0.0 4.2 0.0 0.0 5.4
|
|---|
| 6457 | 6 C px 12.0 3.5 0.0 5.7 2.2 0.0
|
|---|
| 6458 | 6 C py 1.3 3.5 0.0 2.6 1.1 0.0
|
|---|
| 6459 | 6 C dz2 0.2 18.9 0.0 0.1 0.7 0.0
|
|---|
| 6460 | 6 C dxz 0.0 0.0 11.7 0.0 0.0 9.6
|
|---|
| 6461 | 6 C dyz 0.0 0.0 19.3 0.0 0.0 11.7
|
|---|
| 6462 | 6 C dx2y2 0.0 4.3 0.0 0.4 4.5 0.0
|
|---|
| 6463 | 6 C dxy 4.6 0.1 0.0 0.3 16.8 0.0
|
|---|
| 6464 | 6 C f0 0.0 0.0 3.2 0.0 0.0 2.9
|
|---|
| 6465 | 6 C f+1 0.3 0.1 0.0 0.3 2.9 0.0
|
|---|
| 6466 | 6 C f-1 10.0 0.4 0.0 10.5 1.9 0.0
|
|---|
| 6467 | 6 C f+2 0.0 0.0 2.4 0.0 0.0 2.7
|
|---|
| 6468 | 6 C f-2 0.0 0.0 6.0 0.0 0.0 0.6
|
|---|
| 6469 | 6 C f+3 1.0 4.2 0.0 2.0 1.2 0.0
|
|---|
| 6470 | 6 C f-3 5.3 0.1 0.0 0.6 17.1 0.0
|
|---|
| 6471 | 7 H s 1.4 2.3 0.0 2.8 0.1 0.0
|
|---|
| 6472 | 7 H pz 0.0 0.0 5.0 0.0 0.0 0.1
|
|---|
| 6473 | 7 H px 1.1 0.4 0.0 0.2 2.7 0.0
|
|---|
| 6474 | 7 H py 0.2 0.1 0.0 0.3 3.5 0.0
|
|---|
| 6475 | 7 H dz2 0.3 2.8 0.0 0.5 0.8 0.0
|
|---|
| 6476 | 7 H dxz 0.0 0.0 0.1 0.0 0.0 0.7
|
|---|
| 6477 | 7 H dyz 0.0 0.0 6.6 0.0 0.0 0.1
|
|---|
| 6478 | 7 H dx2y2 0.0 0.9 0.0 0.4 0.2 0.0
|
|---|
| 6479 | 7 H dxy 1.0 1.8 0.0 1.9 5.0 0.0
|
|---|
| 6480 | 8 H s 0.7 0.7 0.8 0.7 0.3 0.2
|
|---|
| 6481 | 8 H pz 0.8 0.3 0.2 0.0 2.0 2.5
|
|---|
| 6482 | 8 H px 0.2 2.0 1.6 0.2 0.1 2.4
|
|---|
| 6483 | 8 H py 0.4 0.1 0.4 0.4 1.2 0.4
|
|---|
| 6484 | 8 H dz2 0.4 0.1 1.7 1.4 0.0 0.2
|
|---|
| 6485 | 8 H dxz 0.2 0.1 0.1 0.0 0.9 4.2
|
|---|
| 6486 | 8 H dyz 0.2 0.8 0.5 0.9 0.9 1.8
|
|---|
| 6487 | 8 H dx2y2 0.3 3.1 1.0 0.4 0.5 0.4
|
|---|
| 6488 | 8 H dxy 1.5 0.3 2.2 2.2 0.1 0.6
|
|---|
| 6489 | 9 H s 0.8 0.7 0.8 0.7 0.3 0.2
|
|---|
| 6490 | 9 H pz 0.8 0.3 0.2 0.0 2.0 2.5
|
|---|
| 6491 | 9 H px 0.2 2.0 1.6 0.2 0.1 2.4
|
|---|
| 6492 | 9 H py 0.4 0.1 0.4 0.4 1.2 0.4
|
|---|
| 6493 | 9 H dz2 0.4 0.1 1.7 1.4 0.0 0.2
|
|---|
| 6494 | 9 H dxz 0.2 0.1 0.1 0.0 0.9 4.2
|
|---|
| 6495 | 9 H dyz 0.2 0.8 0.5 0.9 0.9 1.8
|
|---|
| 6496 | 9 H dx2y2 0.3 3.1 1.0 0.4 0.5 0.4
|
|---|
| 6497 | 9 H dxy 1.5 0.3 2.2 2.2 0.1 0.6
|
|---|
| 6498 |
|
|---|
| 6499 | 222 223 224 225 226 227
|
|---|
| 6500 | 3.92049 3.94838 3.96514 3.97063 4.04317 4.05901
|
|---|
| 6501 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6502 | -------- -------- -------- -------- -------- --------
|
|---|
| 6503 | 0 S s 0.0 0.0 0.0 0.4 0.7 0.1
|
|---|
| 6504 | 0 S px 0.3 0.0 0.0 0.1 1.4 0.1
|
|---|
| 6505 | 0 S py 0.0 0.0 0.0 0.1 0.2 0.2
|
|---|
| 6506 | 0 S dz2 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 6507 | 0 S dxz 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 6508 | 0 S dx2y2 0.1 0.0 0.0 0.1 0.4 0.1
|
|---|
| 6509 | 0 S dxy 0.0 0.0 0.0 0.1 0.4 0.3
|
|---|
| 6510 | 0 S f+1 0.0 0.0 0.0 0.2 0.0 0.1
|
|---|
| 6511 | 0 S f-1 0.0 0.0 0.0 0.0 0.5 0.0
|
|---|
| 6512 | 0 S f-2 0.0 0.4 0.3 0.0 0.0 0.0
|
|---|
| 6513 | 0 S f-3 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 6514 | 1 H s 0.9 0.0 0.0 4.2 0.4 0.2
|
|---|
| 6515 | 1 H pz 0.0 0.0 1.2 0.0 0.0 0.0
|
|---|
| 6516 | 1 H px 0.0 0.0 0.0 0.3 0.2 0.5
|
|---|
| 6517 | 1 H py 0.3 0.0 0.0 1.1 0.7 0.5
|
|---|
| 6518 | 1 H dz2 3.7 0.0 0.0 1.4 0.1 25.5
|
|---|
| 6519 | 1 H dxz 0.0 0.4 0.1 0.0 0.0 0.0
|
|---|
| 6520 | 1 H dyz 0.0 5.1 9.6 0.0 0.0 0.0
|
|---|
| 6521 | 1 H dx2y2 0.1 0.0 0.0 0.9 1.8 6.8
|
|---|
| 6522 | 1 H dxy 0.4 0.0 0.0 1.8 5.3 0.1
|
|---|
| 6523 | 2 H s 0.2 0.0 0.0 0.0 0.4 0.2
|
|---|
| 6524 | 2 H px 0.0 0.0 0.0 0.1 0.0 1.1
|
|---|
| 6525 | 2 H py 0.0 0.0 0.0 0.3 0.2 0.3
|
|---|
| 6526 | 2 H dz2 1.1 0.0 0.0 4.6 43.4 0.2
|
|---|
| 6527 | 2 H dxz 0.0 29.1 42.0 0.0 0.0 0.0
|
|---|
| 6528 | 2 H dx2y2 0.0 0.0 0.0 0.9 18.0 0.1
|
|---|
| 6529 | 2 H dxy 0.3 0.0 0.0 0.0 1.6 4.1
|
|---|
| 6530 | 3 N s 1.6 0.0 0.0 1.4 0.0 0.3
|
|---|
| 6531 | 3 N pz 0.0 0.3 0.5 0.0 0.0 0.0
|
|---|
| 6532 | 3 N px 1.3 0.0 0.0 0.5 0.1 0.0
|
|---|
| 6533 | 3 N py 7.0 0.0 0.0 1.3 0.5 0.6
|
|---|
| 6534 | 3 N dz2 0.2 0.0 0.0 0.4 0.3 0.6
|
|---|
| 6535 | 3 N dxz 0.0 1.0 1.4 0.0 0.0 0.0
|
|---|
| 6536 | 3 N dyz 0.0 1.2 1.2 0.0 0.0 0.0
|
|---|
| 6537 | 3 N dx2y2 0.5 0.0 0.0 0.6 0.8 0.3
|
|---|
| 6538 | 3 N dxy 0.1 0.0 0.0 2.0 0.0 0.3
|
|---|
| 6539 | 3 N f0 0.0 0.8 0.7 0.0 0.0 0.0
|
|---|
| 6540 | 3 N f+1 0.9 0.0 0.0 5.6 0.8 0.1
|
|---|
| 6541 | 3 N f-1 0.6 0.0 0.0 0.4 0.1 0.4
|
|---|
| 6542 | 3 N f+2 0.0 1.1 2.1 0.0 0.0 0.0
|
|---|
| 6543 | 3 N f-2 0.0 0.2 0.1 0.0 0.0 0.0
|
|---|
| 6544 | 3 N f+3 0.4 0.0 0.0 2.6 0.0 0.3
|
|---|
| 6545 | 3 N f-3 0.1 0.0 0.0 0.4 0.2 0.9
|
|---|
| 6546 | 4 H s 0.9 1.8 2.5 3.3 1.3 0.0
|
|---|
| 6547 | 4 H pz 0.6 0.5 0.8 0.7 0.1 0.0
|
|---|
| 6548 | 4 H px 0.1 0.0 0.5 0.4 0.0 0.1
|
|---|
| 6549 | 4 H py 0.6 0.4 0.1 0.2 0.3 0.2
|
|---|
| 6550 | 4 H dz2 0.3 0.2 0.4 0.6 0.3 0.1
|
|---|
| 6551 | 4 H dxz 0.6 0.5 0.8 0.8 0.1 0.1
|
|---|
| 6552 | 4 H dyz 0.0 0.2 0.3 0.3 0.0 0.1
|
|---|
| 6553 | 4 H dx2y2 0.1 0.8 0.3 0.4 0.2 2.4
|
|---|
| 6554 | 4 H dxy 0.0 3.2 1.6 1.2 0.2 0.1
|
|---|
| 6555 | 5 H s 0.9 1.8 2.6 3.3 1.3 0.0
|
|---|
| 6556 | 5 H pz 0.6 0.5 0.8 0.7 0.1 0.0
|
|---|
| 6557 | 5 H px 0.1 0.0 0.5 0.4 0.0 0.1
|
|---|
| 6558 | 5 H py 0.6 0.4 0.1 0.2 0.3 0.2
|
|---|
| 6559 | 5 H dz2 0.3 0.2 0.4 0.6 0.3 0.1
|
|---|
| 6560 | 5 H dxz 0.6 0.5 0.8 0.8 0.1 0.1
|
|---|
| 6561 | 5 H dyz 0.0 0.2 0.3 0.3 0.0 0.1
|
|---|
| 6562 | 5 H dx2y2 0.1 0.8 0.3 0.4 0.2 2.4
|
|---|
| 6563 | 5 H dxy 0.0 3.2 1.6 1.1 0.2 0.1
|
|---|
| 6564 | 6 C s 0.5 0.0 0.0 0.7 0.2 0.1
|
|---|
| 6565 | 6 C pz 0.0 13.9 7.2 0.0 0.0 0.0
|
|---|
| 6566 | 6 C px 4.1 0.0 0.0 7.2 1.2 9.3
|
|---|
| 6567 | 6 C py 7.0 0.0 0.0 0.4 0.1 1.1
|
|---|
| 6568 | 6 C dz2 9.5 0.0 0.0 1.2 4.2 0.9
|
|---|
| 6569 | 6 C dxz 0.0 7.3 2.8 0.0 0.0 0.0
|
|---|
| 6570 | 6 C dyz 0.0 0.3 1.5 0.0 0.0 0.0
|
|---|
| 6571 | 6 C dx2y2 0.6 0.0 0.0 9.2 0.3 0.8
|
|---|
| 6572 | 6 C dxy 6.0 0.0 0.0 1.9 0.0 4.6
|
|---|
| 6573 | 6 C f0 0.0 0.2 2.4 0.0 0.0 0.0
|
|---|
| 6574 | 6 C f+1 2.6 0.0 0.0 1.3 0.1 0.8
|
|---|
| 6575 | 6 C f-1 8.2 0.0 0.0 1.1 0.2 4.0
|
|---|
| 6576 | 6 C f+2 0.0 0.4 0.4 0.0 0.0 0.0
|
|---|
| 6577 | 6 C f-2 0.0 1.4 0.5 0.0 0.0 0.0
|
|---|
| 6578 | 6 C f+3 4.0 0.0 0.0 12.5 1.1 0.4
|
|---|
| 6579 | 6 C f-3 2.1 0.0 0.0 0.4 0.1 0.0
|
|---|
| 6580 | 7 H s 0.5 0.0 0.0 0.1 0.0 1.8
|
|---|
| 6581 | 7 H pz 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 6582 | 7 H px 1.8 0.0 0.0 3.2 2.1 4.2
|
|---|
| 6583 | 7 H py 1.2 0.0 0.0 0.8 0.0 0.8
|
|---|
| 6584 | 7 H dz2 13.5 0.0 0.0 1.1 3.1 1.3
|
|---|
| 6585 | 7 H dxz 0.0 0.0 1.4 0.0 0.0 0.0
|
|---|
| 6586 | 7 H dyz 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 6587 | 7 H dx2y2 0.2 0.0 0.0 1.4 0.1 0.5
|
|---|
| 6588 | 7 H dxy 4.0 0.0 0.0 0.1 0.6 0.1
|
|---|
| 6589 | 8 H s 0.1 0.2 0.1 0.2 0.1 0.3
|
|---|
| 6590 | 8 H pz 0.7 2.4 1.1 0.1 0.1 3.0
|
|---|
| 6591 | 8 H px 0.4 1.7 0.1 0.1 0.0 0.7
|
|---|
| 6592 | 8 H py 0.1 0.0 0.1 0.1 0.2 0.3
|
|---|
| 6593 | 8 H dz2 1.2 0.0 1.4 0.2 0.2 0.0
|
|---|
| 6594 | 8 H dxz 0.1 6.2 0.5 1.7 0.7 0.0
|
|---|
| 6595 | 8 H dyz 0.1 0.0 0.4 0.2 0.0 0.8
|
|---|
| 6596 | 8 H dx2y2 0.9 0.1 0.1 1.2 0.0 0.9
|
|---|
| 6597 | 8 H dxy 0.2 0.0 0.7 1.0 0.0 3.1
|
|---|
| 6598 | 9 H s 0.1 0.2 0.1 0.2 0.1 0.3
|
|---|
| 6599 | 9 H pz 0.7 2.4 1.2 0.1 0.1 3.0
|
|---|
| 6600 | 9 H px 0.4 1.7 0.1 0.1 0.0 0.7
|
|---|
| 6601 | 9 H py 0.1 0.0 0.1 0.1 0.2 0.3
|
|---|
| 6602 | 9 H dz2 1.2 0.0 1.4 0.2 0.2 0.0
|
|---|
| 6603 | 9 H dxz 0.1 6.2 0.4 1.7 0.7 0.0
|
|---|
| 6604 | 9 H dyz 0.1 0.0 0.4 0.2 0.0 0.8
|
|---|
| 6605 | 9 H dx2y2 0.9 0.1 0.1 1.2 0.0 0.9
|
|---|
| 6606 | 9 H dxy 0.2 0.0 0.6 1.0 0.0 3.1
|
|---|
| 6607 |
|
|---|
| 6608 | 228 229 230 231 232 233
|
|---|
| 6609 | 4.08428 4.09410 4.09626 4.15154 4.17221 4.18932
|
|---|
| 6610 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6611 | -------- -------- -------- -------- -------- --------
|
|---|
| 6612 | 0 S pz 0.1 0.0 0.0 0.1 0.0 0.6
|
|---|
| 6613 | 0 S px 0.0 0.3 0.0 0.0 0.0 0.0
|
|---|
| 6614 | 0 S py 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 6615 | 0 S dxz 0.1 0.0 0.0 0.0 0.0 0.2
|
|---|
| 6616 | 0 S dx2y2 0.0 0.1 0.0 0.0 0.1 0.0
|
|---|
| 6617 | 0 S dxy 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 6618 | 0 S f0 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 6619 | 0 S f+2 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 6620 | 0 S f-2 2.6 0.0 0.1 0.2 0.0 0.3
|
|---|
| 6621 | 0 S f+3 0.0 0.1 0.0 0.0 0.1 0.0
|
|---|
| 6622 | 1 H s 0.0 1.5 0.0 0.0 0.4 0.0
|
|---|
| 6623 | 1 H pz 0.2 0.0 0.1 0.8 0.0 0.2
|
|---|
| 6624 | 1 H px 0.0 0.5 0.0 0.0 0.1 0.0
|
|---|
| 6625 | 1 H py 0.0 0.1 0.0 0.0 0.4 0.0
|
|---|
| 6626 | 1 H dz2 0.0 2.4 0.0 0.0 8.7 0.0
|
|---|
| 6627 | 1 H dxz 0.5 0.0 0.1 2.0 0.0 1.7
|
|---|
| 6628 | 1 H dyz 35.7 0.0 2.0 18.9 0.0 18.5
|
|---|
| 6629 | 1 H dx2y2 0.0 0.5 0.0 0.0 2.4 0.0
|
|---|
| 6630 | 1 H dxy 0.0 4.1 0.0 0.0 0.3 0.0
|
|---|
| 6631 | 2 H pz 0.4 0.0 0.0 0.0 0.0 0.2
|
|---|
| 6632 | 2 H px 0.0 0.2 0.0 0.0 0.1 0.0
|
|---|
| 6633 | 2 H dz2 0.0 2.5 0.0 0.0 0.1 0.0
|
|---|
| 6634 | 2 H dxz 15.3 0.0 2.1 0.2 0.0 0.0
|
|---|
| 6635 | 2 H dyz 1.1 0.0 0.1 0.7 0.0 0.4
|
|---|
| 6636 | 2 H dx2y2 0.0 1.3 0.0 0.0 0.0 0.0
|
|---|
| 6637 | 2 H dxy 0.0 0.6 0.0 0.0 2.0 0.0
|
|---|
| 6638 | 3 N s 0.0 2.6 0.0 0.0 1.2 0.0
|
|---|
| 6639 | 3 N pz 0.0 0.0 0.5 0.3 0.0 1.3
|
|---|
| 6640 | 3 N px 0.0 5.7 0.0 0.0 3.8 0.0
|
|---|
| 6641 | 3 N py 0.0 3.1 0.0 0.0 0.0 0.0
|
|---|
| 6642 | 3 N dz2 0.0 1.7 0.0 0.0 0.5 0.0
|
|---|
| 6643 | 3 N dxz 0.1 0.0 0.2 0.3 0.0 0.8
|
|---|
| 6644 | 3 N dyz 0.1 0.0 0.4 0.2 0.0 0.8
|
|---|
| 6645 | 3 N dx2y2 0.0 2.0 0.0 0.0 0.8 0.0
|
|---|
| 6646 | 3 N dxy 0.0 0.9 0.0 0.0 1.3 0.0
|
|---|
| 6647 | 3 N f0 0.1 0.0 0.1 0.2 0.0 0.3
|
|---|
| 6648 | 3 N f+1 0.0 0.6 0.0 0.0 0.7 0.0
|
|---|
| 6649 | 3 N f-1 0.0 0.8 0.0 0.0 0.1 0.0
|
|---|
| 6650 | 3 N f+2 0.0 0.0 0.5 0.0 0.0 1.3
|
|---|
| 6651 | 3 N f-2 0.2 0.0 0.2 0.3 0.0 0.6
|
|---|
| 6652 | 3 N f+3 0.0 1.4 0.0 0.0 1.6 0.0
|
|---|
| 6653 | 3 N f-3 0.0 0.0 0.0 0.0 0.6 0.0
|
|---|
| 6654 | 4 H s 0.1 2.9 0.9 0.0 0.6 0.8
|
|---|
| 6655 | 4 H pz 0.0 0.2 0.0 0.8 2.2 1.4
|
|---|
| 6656 | 4 H px 0.1 0.5 0.0 0.0 0.2 0.3
|
|---|
| 6657 | 4 H py 0.0 2.7 0.4 0.0 0.2 0.2
|
|---|
| 6658 | 4 H dz2 0.2 0.2 0.0 0.7 0.0 1.8
|
|---|
| 6659 | 4 H dxz 0.0 0.8 0.1 0.0 0.0 0.1
|
|---|
| 6660 | 4 H dyz 0.9 0.4 0.0 4.1 0.1 11.3
|
|---|
| 6661 | 4 H dx2y2 0.2 0.0 0.5 0.2 0.2 1.0
|
|---|
| 6662 | 4 H dxy 2.2 0.1 0.3 3.6 0.0 9.3
|
|---|
| 6663 | 5 H s 0.1 3.0 0.9 0.0 0.6 0.8
|
|---|
| 6664 | 5 H pz 0.0 0.2 0.0 0.8 2.1 1.4
|
|---|
| 6665 | 5 H px 0.1 0.5 0.0 0.0 0.2 0.3
|
|---|
| 6666 | 5 H py 0.0 2.7 0.4 0.0 0.2 0.2
|
|---|
| 6667 | 5 H dz2 0.2 0.2 0.0 0.7 0.0 1.7
|
|---|
| 6668 | 5 H dxz 0.0 0.9 0.1 0.0 0.0 0.1
|
|---|
| 6669 | 5 H dyz 0.9 0.4 0.0 4.1 0.1 11.3
|
|---|
| 6670 | 5 H dx2y2 0.2 0.0 0.5 0.2 0.2 1.0
|
|---|
| 6671 | 5 H dxy 2.2 0.1 0.3 3.6 0.0 9.3
|
|---|
| 6672 | 6 C s 0.0 0.4 0.0 0.0 0.3 0.0
|
|---|
| 6673 | 6 C pz 0.2 0.0 7.1 1.2 0.0 1.1
|
|---|
| 6674 | 6 C px 0.0 1.2 0.0 0.0 1.0 0.0
|
|---|
| 6675 | 6 C py 0.0 2.3 0.0 0.0 1.1 0.0
|
|---|
| 6676 | 6 C dz2 0.0 7.4 0.0 0.0 6.5 0.0
|
|---|
| 6677 | 6 C dxz 0.9 0.0 7.8 0.6 0.0 2.7
|
|---|
| 6678 | 6 C dyz 0.4 0.0 0.7 0.3 0.0 0.4
|
|---|
| 6679 | 6 C dx2y2 0.0 13.5 0.0 0.0 2.4 0.0
|
|---|
| 6680 | 6 C dxy 0.0 6.3 0.0 0.0 0.1 0.0
|
|---|
| 6681 | 6 C f0 0.3 0.0 0.2 0.3 0.0 0.7
|
|---|
| 6682 | 6 C f+1 0.0 0.4 0.0 0.0 0.1 0.0
|
|---|
| 6683 | 6 C f-1 0.0 0.5 0.0 0.0 0.5 0.0
|
|---|
| 6684 | 6 C f+2 0.1 0.0 3.2 0.1 0.0 0.5
|
|---|
| 6685 | 6 C f-2 0.5 0.0 2.8 0.8 0.0 0.9
|
|---|
| 6686 | 6 C f+3 0.0 0.5 0.0 0.0 0.8 0.0
|
|---|
| 6687 | 6 C f-3 0.0 0.6 0.0 0.0 0.4 0.0
|
|---|
| 6688 | 7 H s 0.0 0.1 0.0 0.0 0.6 0.0
|
|---|
| 6689 | 7 H pz 0.1 0.0 1.8 0.2 0.0 0.7
|
|---|
| 6690 | 7 H px 0.0 0.9 0.0 0.0 2.7 0.0
|
|---|
| 6691 | 7 H py 0.0 1.6 0.0 0.0 0.4 0.0
|
|---|
| 6692 | 7 H dz2 0.0 1.2 0.0 0.0 21.7 0.0
|
|---|
| 6693 | 7 H dxz 13.3 0.0 0.4 15.6 0.0 3.0
|
|---|
| 6694 | 7 H dyz 3.2 0.0 0.4 2.8 0.0 4.9
|
|---|
| 6695 | 7 H dx2y2 0.0 0.3 0.0 0.0 2.1 0.0
|
|---|
| 6696 | 7 H dxy 0.0 4.2 0.0 0.0 3.6 0.0
|
|---|
| 6697 | 8 H s 0.3 0.4 2.6 0.2 0.1 0.2
|
|---|
| 6698 | 8 H pz 0.1 0.5 4.8 0.0 0.7 0.1
|
|---|
| 6699 | 8 H px 0.4 0.0 2.9 0.9 0.7 0.6
|
|---|
| 6700 | 8 H py 0.0 1.0 0.0 0.0 0.1 0.0
|
|---|
| 6701 | 8 H dz2 1.6 0.8 3.7 4.0 0.2 0.1
|
|---|
| 6702 | 8 H dxz 0.0 0.1 11.4 1.8 1.7 1.1
|
|---|
| 6703 | 8 H dyz 0.3 0.7 0.0 0.8 0.1 0.1
|
|---|
| 6704 | 8 H dx2y2 1.0 0.8 6.9 0.0 7.9 0.4
|
|---|
| 6705 | 8 H dxy 4.8 0.1 0.1 9.7 0.1 0.0
|
|---|
| 6706 | 9 H s 0.3 0.4 2.6 0.2 0.1 0.2
|
|---|
| 6707 | 9 H pz 0.1 0.5 4.8 0.0 0.7 0.1
|
|---|
| 6708 | 9 H px 0.4 0.1 2.8 0.9 0.7 0.6
|
|---|
| 6709 | 9 H py 0.0 1.0 0.0 0.0 0.1 0.0
|
|---|
| 6710 | 9 H dz2 1.6 0.9 3.7 4.0 0.2 0.1
|
|---|
| 6711 | 9 H dxz 0.0 0.1 11.4 1.8 1.7 1.1
|
|---|
| 6712 | 9 H dyz 0.3 0.7 0.0 0.7 0.1 0.1
|
|---|
| 6713 | 9 H dx2y2 1.0 0.9 6.9 0.0 7.9 0.4
|
|---|
| 6714 | 9 H dxy 4.8 0.1 0.1 9.7 0.1 0.0
|
|---|
| 6715 |
|
|---|
| 6716 | 234 235 236 237 238 239
|
|---|
| 6717 | 4.20721 4.22259 4.27377 4.28965 4.30482 4.33297
|
|---|
| 6718 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6719 | -------- -------- -------- -------- -------- --------
|
|---|
| 6720 | 0 S pz 0.0 0.0 0.0 0.0 0.1 1.0
|
|---|
| 6721 | 0 S px 0.1 0.0 0.1 0.1 0.0 0.0
|
|---|
| 6722 | 0 S py 0.5 0.0 0.1 0.2 0.0 0.0
|
|---|
| 6723 | 0 S dxz 0.0 0.0 0.0 0.0 0.1 0.2
|
|---|
| 6724 | 0 S dyz 0.0 0.0 0.0 0.0 0.1 2.5
|
|---|
| 6725 | 0 S dxy 0.5 0.0 0.0 0.1 0.0 0.0
|
|---|
| 6726 | 0 S f0 0.0 0.0 0.0 0.0 0.4 4.2
|
|---|
| 6727 | 0 S f+1 0.1 0.0 0.2 0.1 0.0 0.0
|
|---|
| 6728 | 0 S f-1 0.0 0.0 0.2 0.3 0.0 0.0
|
|---|
| 6729 | 0 S f+2 0.0 0.0 0.0 0.0 0.0 1.6
|
|---|
| 6730 | 0 S f+3 0.0 0.0 1.2 0.9 0.0 0.0
|
|---|
| 6731 | 0 S f-3 0.1 0.0 1.3 1.5 0.0 0.0
|
|---|
| 6732 | 1 H s 0.6 0.0 0.1 0.5 0.0 0.0
|
|---|
| 6733 | 1 H pz 0.0 0.1 0.0 0.0 0.8 3.3
|
|---|
| 6734 | 1 H px 0.3 0.0 0.3 0.1 0.0 0.0
|
|---|
| 6735 | 1 H py 0.3 0.0 0.3 0.4 0.0 0.0
|
|---|
| 6736 | 1 H dz2 16.7 0.0 1.5 2.3 0.0 0.0
|
|---|
| 6737 | 1 H dxz 0.0 0.1 0.0 0.0 7.1 6.0
|
|---|
| 6738 | 1 H dyz 0.0 0.7 0.0 0.0 0.2 2.1
|
|---|
| 6739 | 1 H dx2y2 7.8 0.0 0.4 2.5 0.0 0.0
|
|---|
| 6740 | 1 H dxy 1.2 0.0 20.8 12.5 0.0 0.0
|
|---|
| 6741 | 2 H s 0.0 0.0 0.1 0.4 0.0 0.0
|
|---|
| 6742 | 2 H pz 0.0 0.3 0.0 0.0 0.4 3.5
|
|---|
| 6743 | 2 H px 0.8 0.0 0.3 0.5 0.0 0.0
|
|---|
| 6744 | 2 H py 0.0 0.0 0.7 0.8 0.0 0.0
|
|---|
| 6745 | 2 H dz2 0.7 0.0 0.8 3.7 0.0 0.0
|
|---|
| 6746 | 2 H dxz 0.0 0.0 0.0 0.0 0.1 0.7
|
|---|
| 6747 | 2 H dyz 0.0 0.0 0.0 0.0 1.8 64.8
|
|---|
| 6748 | 2 H dx2y2 0.6 0.0 0.0 1.7 0.0 0.0
|
|---|
| 6749 | 2 H dxy 4.0 0.0 17.0 6.0 0.0 0.0
|
|---|
| 6750 | 3 N s 1.7 0.0 0.1 0.2 0.0 0.0
|
|---|
| 6751 | 3 N pz 0.0 2.3 0.0 0.0 2.5 0.9
|
|---|
| 6752 | 3 N px 11.1 0.0 1.1 0.8 0.0 0.0
|
|---|
| 6753 | 3 N py 1.3 0.0 0.1 0.3 0.0 0.0
|
|---|
| 6754 | 3 N dz2 0.6 0.0 0.9 1.1 0.0 0.0
|
|---|
| 6755 | 3 N dxz 0.0 0.9 0.0 0.0 0.1 0.2
|
|---|
| 6756 | 3 N dyz 0.0 1.7 0.0 0.0 3.7 0.2
|
|---|
| 6757 | 3 N dx2y2 0.4 0.0 0.1 0.3 0.0 0.0
|
|---|
| 6758 | 3 N dxy 1.2 0.0 0.0 0.4 0.0 0.0
|
|---|
| 6759 | 3 N f0 0.0 1.5 0.0 0.0 1.8 0.5
|
|---|
| 6760 | 3 N f+1 0.6 0.0 0.7 0.6 0.0 0.0
|
|---|
| 6761 | 3 N f-1 1.7 0.0 0.3 0.4 0.0 0.0
|
|---|
| 6762 | 3 N f+2 0.0 0.2 0.0 0.0 9.7 0.3
|
|---|
| 6763 | 3 N f+3 1.0 0.0 1.6 0.2 0.0 0.0
|
|---|
| 6764 | 3 N f-3 0.1 0.0 0.3 0.1 0.0 0.0
|
|---|
| 6765 | 4 H s 0.2 0.8 0.3 0.0 0.3 0.0
|
|---|
| 6766 | 4 H pz 5.3 0.4 0.0 0.5 0.6 0.1
|
|---|
| 6767 | 4 H px 0.1 0.7 1.3 0.2 7.2 0.4
|
|---|
| 6768 | 4 H py 0.0 4.4 0.0 0.4 0.4 0.1
|
|---|
| 6769 | 4 H dz2 0.0 1.3 0.0 0.4 7.6 0.1
|
|---|
| 6770 | 4 H dxz 0.2 0.3 0.4 0.4 11.2 0.8
|
|---|
| 6771 | 4 H dyz 0.1 1.1 0.9 0.3 0.5 0.0
|
|---|
| 6772 | 4 H dx2y2 8.8 0.5 0.3 7.5 2.3 1.0
|
|---|
| 6773 | 4 H dxy 0.0 0.3 3.2 2.7 1.6 0.4
|
|---|
| 6774 | 5 H s 0.2 0.8 0.3 0.0 0.3 0.0
|
|---|
| 6775 | 5 H pz 5.3 0.4 0.0 0.5 0.6 0.2
|
|---|
| 6776 | 5 H px 0.1 0.7 1.3 0.2 7.2 0.5
|
|---|
| 6777 | 5 H py 0.0 4.4 0.0 0.4 0.4 0.1
|
|---|
| 6778 | 5 H dz2 0.0 1.3 0.0 0.4 7.6 0.1
|
|---|
| 6779 | 5 H dxz 0.2 0.3 0.4 0.4 11.2 0.8
|
|---|
| 6780 | 5 H dyz 0.1 1.1 0.9 0.3 0.5 0.0
|
|---|
| 6781 | 5 H dx2y2 8.8 0.5 0.3 7.5 2.3 1.0
|
|---|
| 6782 | 5 H dxy 0.0 0.3 3.2 2.7 1.6 0.3
|
|---|
| 6783 | 6 C s 0.6 0.0 1.7 0.2 0.0 0.0
|
|---|
| 6784 | 6 C pz 0.0 2.3 0.0 0.0 0.9 0.1
|
|---|
| 6785 | 6 C px 2.0 0.0 0.8 3.1 0.0 0.0
|
|---|
| 6786 | 6 C py 0.2 0.0 0.2 0.4 0.0 0.0
|
|---|
| 6787 | 6 C dz2 0.4 0.0 1.4 0.4 0.0 0.0
|
|---|
| 6788 | 6 C dxz 0.0 0.4 0.0 0.0 0.3 0.1
|
|---|
| 6789 | 6 C dyz 0.0 18.6 0.0 0.0 0.6 0.1
|
|---|
| 6790 | 6 C dx2y2 1.1 0.0 1.2 0.0 0.0 0.0
|
|---|
| 6791 | 6 C dxy 1.5 0.0 0.6 9.6 0.0 0.0
|
|---|
| 6792 | 6 C f0 0.0 0.2 0.0 0.0 0.6 0.0
|
|---|
| 6793 | 6 C f+1 0.0 0.0 1.5 0.1 0.0 0.0
|
|---|
| 6794 | 6 C f-1 0.3 0.0 0.5 1.2 0.0 0.0
|
|---|
| 6795 | 6 C f+2 0.0 0.4 0.0 0.0 0.5 0.2
|
|---|
| 6796 | 6 C f+3 0.2 0.0 0.6 0.7 0.0 0.0
|
|---|
| 6797 | 6 C f-3 1.7 0.0 3.2 1.2 0.0 0.0
|
|---|
| 6798 | 7 H s 1.1 0.0 1.9 2.2 0.0 0.0
|
|---|
| 6799 | 7 H pz 0.0 0.3 0.0 0.0 0.8 0.0
|
|---|
| 6800 | 7 H px 0.4 0.0 1.3 2.4 0.0 0.0
|
|---|
| 6801 | 7 H py 0.4 0.0 0.9 2.0 0.0 0.0
|
|---|
| 6802 | 7 H dz2 0.2 0.0 0.3 1.0 0.0 0.0
|
|---|
| 6803 | 7 H dxz 0.0 1.3 0.0 0.0 0.1 0.1
|
|---|
| 6804 | 7 H dyz 0.0 7.9 0.0 0.0 1.7 0.3
|
|---|
| 6805 | 7 H dx2y2 0.1 0.0 3.8 2.6 0.0 0.0
|
|---|
| 6806 | 7 H dxy 0.4 0.0 1.2 5.2 0.0 0.0
|
|---|
| 6807 | 8 H s 0.1 0.7 1.1 0.3 0.1 0.1
|
|---|
| 6808 | 8 H pz 0.4 0.6 0.2 1.1 0.0 0.0
|
|---|
| 6809 | 8 H px 0.2 0.1 0.3 0.0 0.0 0.0
|
|---|
| 6810 | 8 H py 0.0 1.3 0.1 0.1 0.0 0.0
|
|---|
| 6811 | 8 H dz2 0.0 0.4 0.1 0.0 0.1 0.0
|
|---|
| 6812 | 8 H dxz 0.7 0.6 0.0 0.0 0.0 0.0
|
|---|
| 6813 | 8 H dyz 0.2 8.8 1.0 0.1 0.3 0.0
|
|---|
| 6814 | 8 H dx2y2 0.2 4.0 0.7 0.1 0.2 0.2
|
|---|
| 6815 | 8 H dxy 1.1 4.0 4.2 0.2 0.4 0.1
|
|---|
| 6816 | 9 H s 0.1 0.7 1.1 0.3 0.1 0.1
|
|---|
| 6817 | 9 H pz 0.4 0.6 0.2 1.0 0.0 0.0
|
|---|
| 6818 | 9 H px 0.2 0.1 0.3 0.0 0.0 0.0
|
|---|
| 6819 | 9 H py 0.0 1.3 0.1 0.1 0.0 0.0
|
|---|
| 6820 | 9 H dz2 0.0 0.3 0.1 0.0 0.1 0.0
|
|---|
| 6821 | 9 H dxz 0.7 0.6 0.0 0.0 0.0 0.0
|
|---|
| 6822 | 9 H dyz 0.2 8.8 1.0 0.1 0.3 0.0
|
|---|
| 6823 | 9 H dx2y2 0.2 4.0 0.7 0.1 0.2 0.1
|
|---|
| 6824 | 9 H dxy 1.1 4.0 4.2 0.2 0.4 0.0
|
|---|
| 6825 |
|
|---|
| 6826 | 240 241 242 243 244 245
|
|---|
| 6827 | 4.33325 4.36214 4.38436 4.42450 4.46065 4.47833
|
|---|
| 6828 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6829 | -------- -------- -------- -------- -------- --------
|
|---|
| 6830 | 0 S s 0.1 0.0 0.2 0.0 0.2 0.0
|
|---|
| 6831 | 0 S pz 0.0 0.0 0.0 0.7 0.0 1.1
|
|---|
| 6832 | 0 S px 0.1 0.0 0.4 0.0 0.4 0.0
|
|---|
| 6833 | 0 S py 0.1 0.0 0.3 0.0 0.0 0.0
|
|---|
| 6834 | 0 S dz2 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 6835 | 0 S dxz 0.0 1.1 0.0 1.0 0.0 0.2
|
|---|
| 6836 | 0 S dyz 0.0 0.3 0.0 0.3 0.0 0.2
|
|---|
| 6837 | 0 S dx2y2 0.0 0.0 0.1 0.0 0.2 0.0
|
|---|
| 6838 | 0 S dxy 0.1 0.0 0.6 0.0 0.1 0.0
|
|---|
| 6839 | 0 S f0 0.0 0.2 0.0 0.6 0.0 0.1
|
|---|
| 6840 | 0 S f+1 0.0 0.0 0.1 0.0 0.4 0.0
|
|---|
| 6841 | 0 S f+2 0.0 3.2 0.0 1.4 0.0 0.1
|
|---|
| 6842 | 0 S f+3 0.3 0.0 0.8 0.0 0.0 0.0
|
|---|
| 6843 | 0 S f-3 0.1 0.0 0.1 0.0 0.0 0.0
|
|---|
| 6844 | 1 H s 0.1 0.0 0.1 0.0 0.1 0.0
|
|---|
| 6845 | 1 H pz 0.0 2.0 0.0 1.1 0.0 3.9
|
|---|
| 6846 | 1 H px 0.3 0.0 0.4 0.0 5.1 0.0
|
|---|
| 6847 | 1 H py 0.0 0.0 0.7 0.0 1.2 0.0
|
|---|
| 6848 | 1 H dz2 0.1 0.0 0.0 0.0 1.1 0.0
|
|---|
| 6849 | 1 H dxz 0.0 34.6 0.0 23.7 0.0 4.6
|
|---|
| 6850 | 1 H dyz 0.0 0.0 0.0 0.5 0.0 1.0
|
|---|
| 6851 | 1 H dx2y2 0.0 0.0 1.0 0.0 0.1 0.0
|
|---|
| 6852 | 1 H dxy 0.6 0.0 1.4 0.0 0.1 0.0
|
|---|
| 6853 | 2 H pz 0.0 0.7 0.0 13.0 0.0 12.5
|
|---|
| 6854 | 2 H px 0.5 0.0 4.0 0.0 0.6 0.0
|
|---|
| 6855 | 2 H py 0.0 0.0 0.4 0.0 0.5 0.0
|
|---|
| 6856 | 2 H dz2 0.0 0.0 0.0 0.0 0.5 0.0
|
|---|
| 6857 | 2 H dxz 0.0 0.4 0.0 0.0 0.0 0.2
|
|---|
| 6858 | 2 H dyz 0.1 10.0 0.0 4.4 0.0 2.4
|
|---|
| 6859 | 2 H dx2y2 0.0 0.0 0.0 0.0 0.4 0.0
|
|---|
| 6860 | 2 H dxy 3.7 0.0 18.2 0.0 3.0 0.0
|
|---|
| 6861 | 3 N s 1.1 0.0 1.5 0.0 1.9 0.0
|
|---|
| 6862 | 3 N pz 0.0 10.2 0.0 9.0 0.0 0.9
|
|---|
| 6863 | 3 N px 0.3 0.0 4.9 0.0 0.9 0.0
|
|---|
| 6864 | 3 N py 0.2 0.0 0.3 0.0 0.7 0.0
|
|---|
| 6865 | 3 N dz2 0.1 0.0 0.4 0.0 0.3 0.0
|
|---|
| 6866 | 3 N dxz 0.0 1.9 0.0 1.7 0.0 0.4
|
|---|
| 6867 | 3 N dyz 0.0 0.1 0.0 0.3 0.0 0.0
|
|---|
| 6868 | 3 N dx2y2 0.5 0.0 1.1 0.0 0.2 0.0
|
|---|
| 6869 | 3 N dxy 0.8 0.0 0.5 0.0 0.2 0.0
|
|---|
| 6870 | 3 N f0 0.0 0.1 0.0 0.3 0.0 14.4
|
|---|
| 6871 | 3 N f+1 0.2 0.0 3.1 0.0 1.8 0.0
|
|---|
| 6872 | 3 N f-1 0.2 0.0 0.1 0.0 7.5 0.0
|
|---|
| 6873 | 3 N f+2 0.0 0.0 0.0 0.9 0.0 0.2
|
|---|
| 6874 | 3 N f-2 0.0 0.2 0.0 0.5 0.0 2.7
|
|---|
| 6875 | 3 N f+3 0.5 0.0 0.5 0.0 2.2 0.0
|
|---|
| 6876 | 3 N f-3 1.2 0.0 0.1 0.0 2.4 0.0
|
|---|
| 6877 | 4 H s 0.4 0.2 0.7 0.0 0.2 0.1
|
|---|
| 6878 | 4 H pz 0.5 2.9 3.6 4.5 7.7 1.9
|
|---|
| 6879 | 4 H px 0.0 5.2 0.1 1.8 0.0 5.7
|
|---|
| 6880 | 4 H py 0.3 0.0 0.1 0.5 2.3 0.8
|
|---|
| 6881 | 4 H dz2 0.0 0.1 0.1 0.2 1.8 0.2
|
|---|
| 6882 | 4 H dxz 0.0 0.3 0.1 0.0 0.5 1.3
|
|---|
| 6883 | 4 H dyz 0.3 0.7 0.3 0.4 0.9 0.4
|
|---|
| 6884 | 4 H dx2y2 0.1 0.1 1.3 2.0 1.4 3.4
|
|---|
| 6885 | 4 H dxy 4.1 0.1 1.2 1.6 2.3 0.8
|
|---|
| 6886 | 5 H s 0.4 0.2 0.7 0.0 0.2 0.1
|
|---|
| 6887 | 5 H pz 0.4 2.9 3.7 4.4 7.7 1.9
|
|---|
| 6888 | 5 H px 0.0 5.2 0.2 1.8 0.0 5.7
|
|---|
| 6889 | 5 H py 0.3 0.0 0.1 0.5 2.3 0.8
|
|---|
| 6890 | 5 H dz2 0.0 0.1 0.1 0.2 1.8 0.2
|
|---|
| 6891 | 5 H dxz 0.0 0.3 0.1 0.0 0.5 1.3
|
|---|
| 6892 | 5 H dyz 0.3 0.7 0.3 0.4 0.9 0.4
|
|---|
| 6893 | 5 H dx2y2 0.0 0.1 1.3 2.0 1.4 3.4
|
|---|
| 6894 | 5 H dxy 4.2 0.1 1.3 1.6 2.3 0.8
|
|---|
| 6895 | 6 C s 10.3 0.0 0.2 0.0 0.0 0.0
|
|---|
| 6896 | 6 C pz 0.0 0.5 0.0 0.9 0.0 0.2
|
|---|
| 6897 | 6 C px 0.3 0.0 0.2 0.0 0.7 0.0
|
|---|
| 6898 | 6 C py 0.5 0.0 0.8 0.0 1.3 0.0
|
|---|
| 6899 | 6 C dz2 0.6 0.0 0.4 0.0 0.2 0.0
|
|---|
| 6900 | 6 C dxz 0.0 1.2 0.0 0.9 0.0 0.1
|
|---|
| 6901 | 6 C dyz 0.0 0.2 0.0 0.5 0.0 0.7
|
|---|
| 6902 | 6 C dx2y2 0.8 0.0 3.8 0.0 2.7 0.0
|
|---|
| 6903 | 6 C dxy 0.2 0.0 3.6 0.0 0.2 0.0
|
|---|
| 6904 | 6 C f0 0.0 0.3 0.0 0.2 0.0 0.2
|
|---|
| 6905 | 6 C f+1 14.8 0.0 0.2 0.0 0.1 0.0
|
|---|
| 6906 | 6 C f-1 1.0 0.0 0.1 0.0 0.1 0.0
|
|---|
| 6907 | 6 C f+2 0.0 1.7 0.0 1.5 0.0 3.1
|
|---|
| 6908 | 6 C f-2 0.0 0.5 0.0 0.8 0.0 0.8
|
|---|
| 6909 | 6 C f+3 1.3 0.0 0.2 0.0 1.0 0.0
|
|---|
| 6910 | 6 C f-3 1.3 0.0 0.2 0.0 0.0 0.0
|
|---|
| 6911 | 7 H s 3.8 0.0 0.3 0.0 0.0 0.0
|
|---|
| 6912 | 7 H pz 0.0 0.0 0.0 0.6 0.0 0.1
|
|---|
| 6913 | 7 H px 0.4 0.0 0.1 0.0 6.7 0.0
|
|---|
| 6914 | 7 H py 0.8 0.0 1.9 0.0 2.1 0.0
|
|---|
| 6915 | 7 H dz2 2.6 0.0 0.0 0.0 1.6 0.0
|
|---|
| 6916 | 7 H dxz 0.0 1.0 0.0 0.0 0.0 0.1
|
|---|
| 6917 | 7 H dyz 0.0 3.8 0.0 5.0 0.0 12.3
|
|---|
| 6918 | 7 H dx2y2 0.1 0.0 0.2 0.0 1.1 0.0
|
|---|
| 6919 | 7 H dxy 0.5 0.0 0.3 0.0 0.6 0.0
|
|---|
| 6920 | 8 H s 7.0 0.4 0.2 0.3 0.1 0.3
|
|---|
| 6921 | 8 H pz 1.6 0.3 0.2 0.2 1.3 0.4
|
|---|
| 6922 | 8 H px 0.9 0.4 0.1 0.2 0.3 0.2
|
|---|
| 6923 | 8 H py 1.4 0.0 0.0 0.0 2.1 0.2
|
|---|
| 6924 | 8 H dz2 2.8 0.3 0.3 0.9 0.0 1.1
|
|---|
| 6925 | 8 H dxz 3.3 0.1 0.1 0.0 0.2 0.6
|
|---|
| 6926 | 8 H dyz 0.9 0.0 0.5 0.3 1.7 0.4
|
|---|
| 6927 | 8 H dx2y2 0.6 1.8 4.9 1.5 1.5 0.3
|
|---|
| 6928 | 8 H dxy 0.4 0.0 9.1 0.7 0.2 0.6
|
|---|
| 6929 | 9 H s 7.0 0.4 0.2 0.3 0.1 0.3
|
|---|
| 6930 | 9 H pz 1.7 0.3 0.2 0.2 1.3 0.4
|
|---|
| 6931 | 9 H px 0.9 0.4 0.1 0.2 0.3 0.2
|
|---|
| 6932 | 9 H py 1.4 0.0 0.0 0.0 2.1 0.2
|
|---|
| 6933 | 9 H dz2 2.8 0.3 0.4 0.9 0.0 1.1
|
|---|
| 6934 | 9 H dxz 3.4 0.1 0.1 0.0 0.2 0.6
|
|---|
| 6935 | 9 H dyz 0.9 0.0 0.5 0.3 1.7 0.4
|
|---|
| 6936 | 9 H dx2y2 0.7 1.7 4.9 1.5 1.5 0.3
|
|---|
| 6937 | 9 H dxy 0.5 0.0 9.1 0.7 0.2 0.6
|
|---|
| 6938 |
|
|---|
| 6939 | 246 247 248 249 250 251
|
|---|
| 6940 | 4.50696 4.52948 4.57439 4.57528 4.59755 4.62724
|
|---|
| 6941 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6942 | -------- -------- -------- -------- -------- --------
|
|---|
| 6943 | 0 S s 0.0 0.0 0.3 0.0 0.8 0.0
|
|---|
| 6944 | 0 S pz 1.0 0.0 0.0 0.1 0.0 0.9
|
|---|
| 6945 | 0 S px 0.0 0.8 0.1 0.0 0.5 0.0
|
|---|
| 6946 | 0 S py 0.0 0.1 0.1 0.0 0.1 0.0
|
|---|
| 6947 | 0 S dz2 0.0 0.0 0.0 0.0 0.3 0.0
|
|---|
| 6948 | 0 S dxz 0.1 0.0 0.0 0.8 0.0 0.6
|
|---|
| 6949 | 0 S dyz 0.4 0.0 0.0 0.2 0.0 0.1
|
|---|
| 6950 | 0 S dx2y2 0.0 0.2 0.2 0.0 0.6 0.0
|
|---|
| 6951 | 0 S dxy 0.0 0.9 0.1 0.0 0.3 0.0
|
|---|
| 6952 | 0 S f0 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 6953 | 0 S f+1 0.0 0.2 0.1 0.0 0.1 0.0
|
|---|
| 6954 | 0 S f-1 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 6955 | 0 S f+2 0.3 0.0 0.0 1.4 0.0 0.3
|
|---|
| 6956 | 0 S f+3 0.0 1.9 0.0 0.0 0.4 0.0
|
|---|
| 6957 | 1 H s 0.0 0.7 0.5 0.0 0.3 0.0
|
|---|
| 6958 | 1 H pz 10.1 0.0 0.0 56.1 0.0 14.0
|
|---|
| 6959 | 1 H px 0.0 0.7 2.6 0.0 6.1 0.0
|
|---|
| 6960 | 1 H py 0.0 8.9 7.1 0.0 13.7 0.0
|
|---|
| 6961 | 1 H dz2 0.0 1.0 0.1 0.0 1.3 0.0
|
|---|
| 6962 | 1 H dxz 4.0 0.0 0.0 0.7 0.0 1.6
|
|---|
| 6963 | 1 H dyz 0.8 0.0 0.0 0.0 0.0 0.0
|
|---|
| 6964 | 1 H dx2y2 0.0 1.6 0.2 0.0 1.9 0.0
|
|---|
| 6965 | 1 H dxy 0.0 0.7 0.5 0.0 0.0 0.0
|
|---|
| 6966 | 2 H s 0.0 0.1 0.1 0.0 0.0 0.0
|
|---|
| 6967 | 2 H pz 49.2 0.0 0.0 11.7 0.0 5.1
|
|---|
| 6968 | 2 H px 0.0 48.7 5.2 0.0 2.7 0.0
|
|---|
| 6969 | 2 H py 0.0 1.5 1.3 0.0 0.1 0.0
|
|---|
| 6970 | 2 H dz2 0.0 0.2 0.0 0.0 0.3 0.0
|
|---|
| 6971 | 2 H dxz 0.4 0.0 0.0 0.2 0.0 0.1
|
|---|
| 6972 | 2 H dyz 0.6 0.0 0.0 0.8 0.0 0.5
|
|---|
| 6973 | 2 H dx2y2 0.0 0.2 0.4 0.0 0.4 0.0
|
|---|
| 6974 | 2 H dxy 0.0 3.4 0.3 0.0 0.0 0.0
|
|---|
| 6975 | 3 N s 0.0 0.3 0.6 0.0 0.3 0.0
|
|---|
| 6976 | 3 N pz 2.0 0.0 0.0 0.9 0.0 4.9
|
|---|
| 6977 | 3 N px 0.0 0.3 2.2 0.0 2.3 0.0
|
|---|
| 6978 | 3 N py 0.0 0.2 0.3 0.0 0.2 0.0
|
|---|
| 6979 | 3 N dz2 0.0 0.3 0.7 0.0 0.6 0.0
|
|---|
| 6980 | 3 N dxz 1.4 0.0 0.0 0.6 0.0 1.3
|
|---|
| 6981 | 3 N dyz 0.2 0.0 0.0 0.3 0.0 0.5
|
|---|
| 6982 | 3 N dx2y2 0.0 0.1 2.3 0.0 2.4 0.0
|
|---|
| 6983 | 3 N dxy 0.0 0.2 0.2 0.0 0.3 0.0
|
|---|
| 6984 | 3 N f0 5.2 0.0 0.0 0.5 0.0 0.9
|
|---|
| 6985 | 3 N f+1 0.0 0.2 1.5 0.0 0.2 0.0
|
|---|
| 6986 | 3 N f-1 0.0 3.5 1.7 0.0 2.8 0.0
|
|---|
| 6987 | 3 N f+2 0.1 0.0 0.0 0.9 0.0 7.9
|
|---|
| 6988 | 3 N f-2 0.8 0.0 0.0 1.2 0.0 2.8
|
|---|
| 6989 | 3 N f+3 0.0 0.6 0.1 0.0 2.4 0.0
|
|---|
| 6990 | 3 N f-3 0.0 0.0 0.1 0.0 0.3 0.0
|
|---|
| 6991 | 4 H s 0.3 0.1 0.4 0.1 0.2 0.0
|
|---|
| 6992 | 4 H pz 0.3 0.0 0.3 0.8 2.9 3.2
|
|---|
| 6993 | 4 H px 2.8 3.2 8.4 1.5 8.3 1.0
|
|---|
| 6994 | 4 H py 0.9 1.7 1.6 3.2 0.8 7.9
|
|---|
| 6995 | 4 H dz2 0.0 0.0 0.4 0.4 0.3 0.1
|
|---|
| 6996 | 4 H dxz 1.0 0.0 1.3 2.6 0.7 1.2
|
|---|
| 6997 | 4 H dyz 0.3 0.0 0.5 0.1 1.3 0.3
|
|---|
| 6998 | 4 H dx2y2 3.3 0.0 0.1 0.1 5.3 0.4
|
|---|
| 6999 | 4 H dxy 0.9 0.2 0.0 0.0 0.3 1.0
|
|---|
| 7000 | 5 H s 0.3 0.1 0.4 0.1 0.2 0.0
|
|---|
| 7001 | 5 H pz 0.3 0.0 0.3 0.8 3.0 3.3
|
|---|
| 7002 | 5 H px 2.8 3.2 8.7 1.3 8.3 1.0
|
|---|
| 7003 | 5 H py 0.9 1.7 1.7 3.0 0.9 7.8
|
|---|
| 7004 | 5 H dz2 0.0 0.0 0.5 0.4 0.2 0.1
|
|---|
| 7005 | 5 H dxz 1.0 0.0 1.4 2.5 0.7 1.2
|
|---|
| 7006 | 5 H dyz 0.3 0.0 0.5 0.0 1.3 0.3
|
|---|
| 7007 | 5 H dx2y2 3.3 0.0 0.1 0.1 5.3 0.4
|
|---|
| 7008 | 5 H dxy 0.9 0.2 0.0 0.0 0.3 1.0
|
|---|
| 7009 | 6 C s 0.0 0.3 0.1 0.0 0.1 0.0
|
|---|
| 7010 | 6 C pz 0.1 0.0 0.0 0.3 0.0 0.9
|
|---|
| 7011 | 6 C px 0.0 0.3 0.5 0.0 0.3 0.0
|
|---|
| 7012 | 6 C py 0.0 0.1 0.2 0.0 0.1 0.0
|
|---|
| 7013 | 6 C dz2 0.0 0.5 4.4 0.0 0.2 0.0
|
|---|
| 7014 | 6 C dxz 0.0 0.0 0.0 0.1 0.0 0.7
|
|---|
| 7015 | 6 C dyz 0.2 0.0 0.0 0.2 0.0 0.4
|
|---|
| 7016 | 6 C dx2y2 0.0 0.2 0.6 0.0 4.6 0.0
|
|---|
| 7017 | 6 C dxy 0.0 0.1 1.5 0.0 0.3 0.0
|
|---|
| 7018 | 6 C f0 0.0 0.0 0.0 0.0 0.0 1.0
|
|---|
| 7019 | 6 C f+1 0.0 0.6 1.1 0.0 0.1 0.0
|
|---|
| 7020 | 6 C f-1 0.0 0.9 0.3 0.0 0.0 0.0
|
|---|
| 7021 | 6 C f+2 0.3 0.0 0.0 0.3 0.0 1.2
|
|---|
| 7022 | 6 C f-2 0.2 0.0 0.0 0.2 0.0 0.8
|
|---|
| 7023 | 6 C f+3 0.0 0.3 0.8 0.0 0.1 0.0
|
|---|
| 7024 | 6 C f-3 0.0 0.5 3.4 0.0 0.6 0.0
|
|---|
| 7025 | 7 H s 0.0 0.3 0.5 0.0 0.3 0.0
|
|---|
| 7026 | 7 H pz 0.0 0.0 0.0 0.3 0.0 4.5
|
|---|
| 7027 | 7 H px 0.0 0.0 0.0 0.0 3.1 0.0
|
|---|
| 7028 | 7 H py 0.0 1.0 3.3 0.0 0.4 0.0
|
|---|
| 7029 | 7 H dz2 0.0 0.3 7.6 0.0 0.9 0.0
|
|---|
| 7030 | 7 H dxz 0.0 0.0 0.0 0.1 0.0 1.5
|
|---|
| 7031 | 7 H dyz 1.6 0.0 0.0 2.2 0.0 5.2
|
|---|
| 7032 | 7 H dx2y2 0.0 0.5 0.5 0.0 0.2 0.0
|
|---|
| 7033 | 7 H dxy 0.0 0.0 5.3 0.0 0.0 0.0
|
|---|
| 7034 | 8 H s 0.1 0.1 0.2 0.1 0.1 0.2
|
|---|
| 7035 | 8 H pz 0.0 0.0 0.4 0.0 0.0 0.0
|
|---|
| 7036 | 8 H px 0.1 0.1 0.5 0.1 1.2 0.1
|
|---|
| 7037 | 8 H py 0.2 0.1 1.0 0.1 0.0 0.1
|
|---|
| 7038 | 8 H dz2 0.0 0.0 0.2 0.1 0.2 1.3
|
|---|
| 7039 | 8 H dxz 0.0 0.7 1.8 0.0 0.3 0.0
|
|---|
| 7040 | 8 H dyz 0.1 0.5 0.1 0.1 1.4 0.1
|
|---|
| 7041 | 8 H dx2y2 0.1 0.6 2.8 0.2 0.0 2.5
|
|---|
| 7042 | 8 H dxy 0.0 0.7 0.2 1.0 0.1 1.6
|
|---|
| 7043 | 9 H s 0.1 0.1 0.2 0.1 0.1 0.2
|
|---|
| 7044 | 9 H pz 0.0 0.0 0.4 0.0 0.0 0.0
|
|---|
| 7045 | 9 H px 0.1 0.1 0.5 0.1 1.2 0.1
|
|---|
| 7046 | 9 H py 0.2 0.1 1.0 0.1 0.0 0.1
|
|---|
| 7047 | 9 H dz2 0.0 0.0 0.2 0.1 0.2 1.3
|
|---|
| 7048 | 9 H dxz 0.0 0.7 1.8 0.0 0.3 0.0
|
|---|
| 7049 | 9 H dyz 0.1 0.5 0.2 0.1 1.4 0.1
|
|---|
| 7050 | 9 H dx2y2 0.1 0.6 2.7 0.2 0.0 2.5
|
|---|
| 7051 | 9 H dxy 0.0 0.7 0.2 1.0 0.1 1.6
|
|---|
| 7052 |
|
|---|
| 7053 | 252 253 254 255 256 257
|
|---|
| 7054 | 4.63087 4.67418 4.72339 4.72729 4.75278 4.79152
|
|---|
| 7055 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 7056 | -------- -------- -------- -------- -------- --------
|
|---|
| 7057 | 0 S s 0.1 0.1 0.0 0.3 0.2 0.7
|
|---|
| 7058 | 0 S pz 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 7059 | 0 S px 0.2 0.1 0.0 0.0 0.2 0.1
|
|---|
| 7060 | 0 S py 0.3 0.3 0.0 1.1 0.2 0.1
|
|---|
| 7061 | 0 S dz2 0.1 0.9 0.0 0.6 0.1 0.0
|
|---|
| 7062 | 0 S dx2y2 1.1 1.4 0.0 0.4 0.5 0.0
|
|---|
| 7063 | 0 S dxy 0.1 0.1 0.0 0.3 0.1 0.0
|
|---|
| 7064 | 0 S f+1 0.1 0.0 0.0 0.1 0.0 0.0
|
|---|
| 7065 | 0 S f-1 0.4 0.6 0.0 0.2 0.0 0.0
|
|---|
| 7066 | 0 S f+3 0.1 0.1 0.0 0.0 0.0 0.0
|
|---|
| 7067 | 0 S f-3 0.4 1.3 0.0 0.3 0.5 0.0
|
|---|
| 7068 | 1 H s 0.1 0.0 0.0 0.4 0.1 0.5
|
|---|
| 7069 | 1 H pz 0.0 0.0 0.6 0.0 0.0 0.0
|
|---|
| 7070 | 1 H px 1.5 2.1 0.0 1.7 0.3 0.1
|
|---|
| 7071 | 1 H py 19.9 0.1 0.0 7.5 6.4 1.1
|
|---|
| 7072 | 1 H dz2 0.1 0.6 0.0 1.1 0.0 0.3
|
|---|
| 7073 | 1 H dxz 0.0 0.0 0.4 0.0 0.0 0.0
|
|---|
| 7074 | 1 H dyz 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 7075 | 1 H dx2y2 0.1 0.2 0.0 0.1 0.0 0.6
|
|---|
| 7076 | 1 H dxy 0.8 0.4 0.0 0.7 0.0 0.2
|
|---|
| 7077 | 2 H s 0.7 1.8 0.0 0.5 0.2 0.1
|
|---|
| 7078 | 2 H pz 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 7079 | 2 H px 13.3 2.0 0.0 2.5 1.3 0.2
|
|---|
| 7080 | 2 H py 17.1 34.8 0.0 9.9 4.1 0.0
|
|---|
| 7081 | 2 H dz2 0.5 1.7 0.0 0.9 0.3 0.1
|
|---|
| 7082 | 2 H dx2y2 0.5 0.7 0.0 1.0 1.0 0.6
|
|---|
| 7083 | 2 H dxy 0.1 1.2 0.0 1.0 0.0 0.0
|
|---|
| 7084 | 3 N s 0.1 1.5 0.0 0.4 0.6 0.7
|
|---|
| 7085 | 3 N pz 0.0 0.0 3.1 0.0 0.0 0.0
|
|---|
| 7086 | 3 N px 0.2 0.7 0.0 0.4 0.3 2.2
|
|---|
| 7087 | 3 N py 0.3 0.7 0.0 0.3 0.8 0.4
|
|---|
| 7088 | 3 N dz2 0.7 0.5 0.0 1.6 0.0 0.8
|
|---|
| 7089 | 3 N dxz 0.0 0.0 3.4 0.0 0.0 0.0
|
|---|
| 7090 | 3 N dyz 0.0 0.0 2.7 0.0 0.0 0.0
|
|---|
| 7091 | 3 N dx2y2 0.2 0.5 0.0 0.8 0.8 0.9
|
|---|
| 7092 | 3 N dxy 0.3 0.1 0.0 0.2 1.9 1.2
|
|---|
| 7093 | 3 N f+1 0.2 2.2 0.0 5.3 1.7 5.2
|
|---|
| 7094 | 3 N f-1 1.6 2.5 0.0 3.0 1.6 1.2
|
|---|
| 7095 | 3 N f+2 0.0 0.0 0.4 0.0 0.0 0.0
|
|---|
| 7096 | 3 N f-2 0.0 0.0 7.1 0.0 0.0 0.0
|
|---|
| 7097 | 3 N f+3 0.0 0.1 0.0 0.4 0.9 0.0
|
|---|
| 7098 | 3 N f-3 0.3 2.4 0.0 0.9 4.9 0.1
|
|---|
| 7099 | 4 H s 0.2 0.0 0.5 0.1 0.1 0.0
|
|---|
| 7100 | 4 H pz 0.6 1.1 3.0 0.7 0.0 1.3
|
|---|
| 7101 | 4 H px 0.5 2.3 1.9 0.4 0.8 2.3
|
|---|
| 7102 | 4 H py 1.2 2.2 10.8 0.7 3.0 0.2
|
|---|
| 7103 | 4 H dz2 0.2 0.5 0.5 1.0 0.2 0.2
|
|---|
| 7104 | 4 H dxz 0.0 0.4 1.1 2.1 0.1 1.8
|
|---|
| 7105 | 4 H dyz 0.0 0.3 0.7 0.5 7.0 2.4
|
|---|
| 7106 | 4 H dx2y2 0.1 0.0 0.3 1.1 0.2 0.1
|
|---|
| 7107 | 4 H dxy 0.1 1.1 0.6 7.1 4.6 0.1
|
|---|
| 7108 | 5 H s 0.2 0.0 0.5 0.1 0.1 0.0
|
|---|
| 7109 | 5 H pz 0.6 1.1 3.0 0.7 0.0 1.3
|
|---|
| 7110 | 5 H px 0.5 2.3 1.9 0.4 0.8 2.3
|
|---|
| 7111 | 5 H py 1.2 2.3 10.8 0.6 3.0 0.2
|
|---|
| 7112 | 5 H dz2 0.2 0.5 0.5 1.0 0.2 0.2
|
|---|
| 7113 | 5 H dxz 0.0 0.4 1.0 2.1 0.1 1.8
|
|---|
| 7114 | 5 H dyz 0.0 0.3 0.7 0.5 7.0 2.4
|
|---|
| 7115 | 5 H dx2y2 0.1 0.0 0.3 1.1 0.2 0.1
|
|---|
| 7116 | 5 H dxy 0.1 1.1 0.6 7.1 4.6 0.1
|
|---|
| 7117 | 6 C s 0.2 0.2 0.0 0.2 0.8 0.1
|
|---|
| 7118 | 6 C pz 0.0 0.0 1.0 0.0 0.0 0.0
|
|---|
| 7119 | 6 C px 0.0 0.3 0.0 0.5 1.5 1.6
|
|---|
| 7120 | 6 C py 1.6 2.5 0.0 0.7 0.2 0.0
|
|---|
| 7121 | 6 C dz2 1.1 0.1 0.0 1.1 3.8 4.1
|
|---|
| 7122 | 6 C dxz 0.0 0.0 3.2 0.0 0.0 0.0
|
|---|
| 7123 | 6 C dyz 0.0 0.0 1.6 0.0 0.0 0.0
|
|---|
| 7124 | 6 C dx2y2 0.3 0.1 0.0 0.5 0.0 2.6
|
|---|
| 7125 | 6 C dxy 1.3 0.8 0.0 0.5 0.9 0.3
|
|---|
| 7126 | 6 C f0 0.0 0.0 1.1 0.0 0.0 0.0
|
|---|
| 7127 | 6 C f+1 1.0 0.2 0.0 0.9 1.9 0.1
|
|---|
| 7128 | 6 C f-1 2.4 2.4 0.0 1.0 0.7 0.6
|
|---|
| 7129 | 6 C f+2 0.0 0.0 3.0 0.0 0.0 0.0
|
|---|
| 7130 | 6 C f-2 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 7131 | 6 C f+3 0.8 0.5 0.0 0.2 0.1 0.9
|
|---|
| 7132 | 6 C f-3 0.4 0.2 0.0 2.0 0.8 0.1
|
|---|
| 7133 | 7 H s 0.1 0.6 0.0 0.4 0.6 0.3
|
|---|
| 7134 | 7 H pz 0.0 0.0 5.2 0.0 0.0 0.0
|
|---|
| 7135 | 7 H px 0.1 0.3 0.0 0.1 0.3 0.1
|
|---|
| 7136 | 7 H py 0.0 0.8 0.0 1.4 2.4 3.2
|
|---|
| 7137 | 7 H dz2 3.9 0.5 0.0 0.3 0.4 0.3
|
|---|
| 7138 | 7 H dyz 0.0 0.0 1.2 0.0 0.0 0.0
|
|---|
| 7139 | 7 H dx2y2 0.1 0.0 0.0 0.1 0.2 0.4
|
|---|
| 7140 | 7 H dxy 2.8 0.3 0.0 0.2 2.4 0.2
|
|---|
| 7141 | 8 H s 0.1 0.0 0.3 0.0 0.4 0.3
|
|---|
| 7142 | 8 H pz 0.0 0.6 0.6 0.0 5.1 9.7
|
|---|
| 7143 | 8 H px 0.3 0.2 0.1 0.9 2.7 10.7
|
|---|
| 7144 | 8 H py 0.3 0.2 8.8 1.2 0.4 3.4
|
|---|
| 7145 | 8 H dz2 0.0 0.1 0.2 0.0 0.0 0.1
|
|---|
| 7146 | 8 H dxz 1.4 0.2 0.1 0.1 0.2 0.3
|
|---|
| 7147 | 8 H dyz 3.9 3.7 0.6 3.0 1.2 0.5
|
|---|
| 7148 | 8 H dx2y2 2.3 0.3 2.0 1.4 0.1 0.4
|
|---|
| 7149 | 8 H dxy 0.1 0.9 0.3 2.7 0.6 0.1
|
|---|
| 7150 | 9 H s 0.1 0.0 0.3 0.0 0.4 0.3
|
|---|
| 7151 | 9 H pz 0.0 0.6 0.6 0.0 5.1 9.7
|
|---|
| 7152 | 9 H px 0.3 0.2 0.1 0.9 2.7 10.7
|
|---|
| 7153 | 9 H py 0.3 0.2 8.7 1.3 0.4 3.4
|
|---|
| 7154 | 9 H dz2 0.0 0.1 0.2 0.0 0.0 0.1
|
|---|
| 7155 | 9 H dxz 1.4 0.2 0.1 0.1 0.2 0.3
|
|---|
| 7156 | 9 H dyz 3.9 3.7 0.6 3.0 1.2 0.5
|
|---|
| 7157 | 9 H dx2y2 2.3 0.3 2.0 1.4 0.1 0.4
|
|---|
| 7158 | 9 H dxy 0.1 0.9 0.3 2.7 0.6 0.1
|
|---|
| 7159 |
|
|---|
| 7160 | 258 259 260 261 262 263
|
|---|
| 7161 | 4.79638 4.82754 4.89023 4.90536 4.93390 4.96190
|
|---|
| 7162 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 7163 | -------- -------- -------- -------- -------- --------
|
|---|
| 7164 | 0 S s 0.0 0.2 0.2 0.0 0.7 0.1
|
|---|
| 7165 | 0 S px 0.0 0.2 0.3 0.0 0.7 0.1
|
|---|
| 7166 | 0 S py 0.0 0.7 0.1 0.0 0.4 0.2
|
|---|
| 7167 | 0 S dz2 0.0 0.1 0.4 0.0 0.0 0.2
|
|---|
| 7168 | 0 S dxz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 7169 | 0 S dx2y2 0.0 0.3 0.6 0.0 2.1 1.5
|
|---|
| 7170 | 0 S dxy 0.0 0.2 2.5 0.0 1.1 0.4
|
|---|
| 7171 | 0 S f+1 0.0 0.0 0.0 0.0 0.2 0.1
|
|---|
| 7172 | 0 S f+3 0.0 0.5 2.4 0.0 0.1 1.0
|
|---|
| 7173 | 0 S f-3 0.0 0.4 1.2 0.0 1.2 0.0
|
|---|
| 7174 | 1 H s 0.0 0.2 0.2 0.0 0.9 0.5
|
|---|
| 7175 | 1 H pz 0.0 0.0 0.0 1.1 0.0 0.0
|
|---|
| 7176 | 1 H px 0.0 1.4 4.2 0.0 12.1 9.7
|
|---|
| 7177 | 1 H py 0.0 9.3 1.4 0.0 0.4 5.5
|
|---|
| 7178 | 1 H dz2 0.0 0.1 0.3 0.0 0.9 0.1
|
|---|
| 7179 | 1 H dxz 0.1 0.0 0.0 1.3 0.0 0.0
|
|---|
| 7180 | 1 H dx2y2 0.0 0.5 11.7 0.0 0.4 3.5
|
|---|
| 7181 | 1 H dxy 0.0 1.0 17.6 0.0 9.1 2.1
|
|---|
| 7182 | 2 H s 0.0 0.2 0.1 0.0 0.5 0.1
|
|---|
| 7183 | 2 H pz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 7184 | 2 H px 0.0 0.4 2.9 0.0 7.3 0.2
|
|---|
| 7185 | 2 H py 0.0 1.6 0.1 0.0 1.0 0.3
|
|---|
| 7186 | 2 H dx2y2 0.0 1.5 1.6 0.0 7.8 0.1
|
|---|
| 7187 | 2 H dxy 0.0 1.1 10.0 0.0 2.5 1.4
|
|---|
| 7188 | 3 N s 0.0 3.5 1.4 0.0 0.7 1.0
|
|---|
| 7189 | 3 N pz 4.2 0.0 0.0 1.6 0.0 0.0
|
|---|
| 7190 | 3 N px 0.0 5.9 0.5 0.0 1.0 1.8
|
|---|
| 7191 | 3 N py 0.0 0.4 1.3 0.0 1.2 2.0
|
|---|
| 7192 | 3 N dz2 0.0 0.3 0.2 0.0 0.3 2.1
|
|---|
| 7193 | 3 N dxz 1.4 0.0 0.0 6.2 0.0 0.0
|
|---|
| 7194 | 3 N dyz 0.3 0.0 0.0 0.6 0.0 0.0
|
|---|
| 7195 | 3 N dx2y2 0.0 1.3 0.1 0.0 1.7 1.9
|
|---|
| 7196 | 3 N dxy 0.0 2.4 0.5 0.0 0.8 2.6
|
|---|
| 7197 | 3 N f0 1.0 0.0 0.0 0.6 0.0 0.0
|
|---|
| 7198 | 3 N f+1 0.0 4.5 1.8 0.0 4.2 0.8
|
|---|
| 7199 | 3 N f-1 0.0 0.5 0.9 0.0 0.2 1.8
|
|---|
| 7200 | 3 N f+2 0.9 0.0 0.0 7.4 0.0 0.0
|
|---|
| 7201 | 3 N f-2 1.0 0.0 0.0 0.4 0.0 0.0
|
|---|
| 7202 | 3 N f+3 0.0 0.6 1.0 0.0 0.6 0.2
|
|---|
| 7203 | 3 N f-3 0.0 0.0 0.4 0.0 0.3 0.8
|
|---|
| 7204 | 4 H s 0.3 0.3 0.2 0.4 0.2 0.4
|
|---|
| 7205 | 4 H pz 2.4 0.3 1.8 0.0 1.8 0.5
|
|---|
| 7206 | 4 H px 0.1 0.1 0.1 5.4 0.4 2.2
|
|---|
| 7207 | 4 H py 1.3 2.4 1.2 0.4 0.2 4.9
|
|---|
| 7208 | 4 H dz2 0.5 2.3 0.1 0.3 0.2 0.7
|
|---|
| 7209 | 4 H dxz 0.0 0.0 0.1 3.6 1.3 4.1
|
|---|
| 7210 | 4 H dyz 1.7 1.9 2.2 0.1 1.0 3.5
|
|---|
| 7211 | 4 H dx2y2 0.0 1.1 0.0 7.9 0.6 0.3
|
|---|
| 7212 | 4 H dxy 0.1 0.2 0.0 0.6 0.1 0.1
|
|---|
| 7213 | 5 H s 0.3 0.3 0.2 0.4 0.2 0.4
|
|---|
| 7214 | 5 H pz 2.4 0.3 1.8 0.0 1.8 0.5
|
|---|
| 7215 | 5 H px 0.1 0.1 0.1 5.4 0.4 2.2
|
|---|
| 7216 | 5 H py 1.3 2.4 1.2 0.4 0.2 4.9
|
|---|
| 7217 | 5 H dz2 0.5 2.3 0.1 0.3 0.1 0.7
|
|---|
| 7218 | 5 H dxz 0.0 0.0 0.1 3.6 1.3 4.1
|
|---|
| 7219 | 5 H dyz 1.7 1.9 2.2 0.1 1.0 3.5
|
|---|
| 7220 | 5 H dx2y2 0.0 1.1 0.0 7.9 0.6 0.3
|
|---|
| 7221 | 5 H dxy 0.1 0.2 0.0 0.6 0.1 0.1
|
|---|
| 7222 | 6 C s 0.0 0.1 0.1 0.0 0.2 0.6
|
|---|
| 7223 | 6 C pz 3.7 0.0 0.0 0.3 0.0 0.0
|
|---|
| 7224 | 6 C px 0.0 3.0 0.6 0.0 0.0 0.5
|
|---|
| 7225 | 6 C py 0.0 0.1 0.5 0.0 2.1 1.7
|
|---|
| 7226 | 6 C dz2 0.0 0.6 0.3 0.0 0.1 0.1
|
|---|
| 7227 | 6 C dxz 4.8 0.0 0.0 0.1 0.0 0.0
|
|---|
| 7228 | 6 C dyz 7.9 0.0 0.0 0.2 0.0 0.0
|
|---|
| 7229 | 6 C dx2y2 0.0 0.4 1.4 0.0 0.9 2.3
|
|---|
| 7230 | 6 C dxy 0.0 0.6 0.1 0.0 0.8 0.5
|
|---|
| 7231 | 6 C f0 0.6 0.0 0.0 0.0 0.0 0.0
|
|---|
| 7232 | 6 C f+1 0.0 0.2 0.4 0.0 0.1 0.4
|
|---|
| 7233 | 6 C f-1 0.0 2.1 0.1 0.0 0.7 0.2
|
|---|
| 7234 | 6 C f+2 1.4 0.0 0.0 0.3 0.0 0.0
|
|---|
| 7235 | 6 C f-2 0.5 0.0 0.0 0.3 0.0 0.0
|
|---|
| 7236 | 6 C f+3 0.0 1.2 0.1 0.0 0.9 0.1
|
|---|
| 7237 | 6 C f-3 0.0 0.3 0.9 0.0 0.0 1.0
|
|---|
| 7238 | 7 H s 0.0 0.0 0.3 0.0 0.6 0.1
|
|---|
| 7239 | 7 H pz 28.3 0.0 0.0 3.3 0.0 0.0
|
|---|
| 7240 | 7 H px 0.0 3.0 1.0 0.0 1.5 0.8
|
|---|
| 7241 | 7 H py 0.0 3.9 4.1 0.0 2.9 3.9
|
|---|
| 7242 | 7 H dz2 0.0 2.3 0.0 0.0 0.3 0.0
|
|---|
| 7243 | 7 H dxz 0.8 0.0 0.0 1.2 0.0 0.0
|
|---|
| 7244 | 7 H dyz 0.4 0.0 0.0 1.3 0.0 0.0
|
|---|
| 7245 | 7 H dx2y2 0.0 0.3 0.2 0.0 1.0 0.4
|
|---|
| 7246 | 7 H dxy 0.0 2.3 0.2 0.0 0.0 0.5
|
|---|
| 7247 | 8 H s 0.6 0.1 0.1 0.0 0.2 0.5
|
|---|
| 7248 | 8 H pz 0.5 0.0 0.1 1.7 0.4 1.6
|
|---|
| 7249 | 8 H px 9.2 3.5 0.1 0.3 1.1 0.1
|
|---|
| 7250 | 8 H py 2.2 3.9 4.4 12.1 4.0 1.7
|
|---|
| 7251 | 8 H dz2 0.4 0.0 0.0 0.2 0.0 0.1
|
|---|
| 7252 | 8 H dxz 0.3 0.0 0.2 0.0 0.9 0.1
|
|---|
| 7253 | 8 H dyz 0.0 0.0 0.7 3.2 0.5 0.5
|
|---|
| 7254 | 8 H dx2y2 1.6 2.9 0.0 0.1 0.0 0.0
|
|---|
| 7255 | 8 H dxy 0.2 1.0 0.5 0.3 0.9 0.9
|
|---|
| 7256 | 9 H s 0.6 0.1 0.1 0.0 0.2 0.5
|
|---|
| 7257 | 9 H pz 0.5 0.0 0.1 1.7 0.4 1.6
|
|---|
| 7258 | 9 H px 9.2 3.5 0.1 0.3 1.1 0.1
|
|---|
| 7259 | 9 H py 2.1 3.9 4.4 12.0 4.0 1.7
|
|---|
| 7260 | 9 H dz2 0.4 0.0 0.0 0.2 0.0 0.1
|
|---|
| 7261 | 9 H dxz 0.3 0.0 0.2 0.0 0.9 0.1
|
|---|
| 7262 | 9 H dyz 0.0 0.0 0.7 3.2 0.5 0.5
|
|---|
| 7263 | 9 H dx2y2 1.6 2.9 0.0 0.1 0.0 0.0
|
|---|
| 7264 | 9 H dxy 0.2 1.0 0.5 0.3 0.9 0.9
|
|---|
| 7265 |
|
|---|
| 7266 | 264 265 266 267 268 269
|
|---|
| 7267 | 4.97452 5.01577 5.04953 5.08131 5.13253 5.14285
|
|---|
| 7268 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 7269 | -------- -------- -------- -------- -------- --------
|
|---|
| 7270 | 0 S s 0.0 0.3 0.0 0.0 0.0 9.9
|
|---|
| 7271 | 0 S pz 0.1 0.0 0.0 0.0 0.1 0.0
|
|---|
| 7272 | 0 S px 0.0 0.1 0.0 0.2 0.0 0.9
|
|---|
| 7273 | 0 S py 0.0 0.0 0.0 0.0 0.0 1.4
|
|---|
| 7274 | 0 S dz2 0.0 0.0 0.0 0.1 0.0 0.7
|
|---|
| 7275 | 0 S dx2y2 0.0 0.0 0.0 0.6 0.0 0.5
|
|---|
| 7276 | 0 S dxy 0.0 0.0 0.0 0.1 0.0 0.1
|
|---|
| 7277 | 0 S f+3 0.0 0.1 0.0 0.0 0.0 0.5
|
|---|
| 7278 | 0 S f-3 0.0 0.0 0.0 0.1 0.0 0.3
|
|---|
| 7279 | 1 H s 0.0 0.1 0.0 1.1 0.0 2.6
|
|---|
| 7280 | 1 H pz 0.1 0.0 0.1 0.0 0.1 0.0
|
|---|
| 7281 | 1 H px 0.0 1.5 0.0 1.1 0.0 8.6
|
|---|
| 7282 | 1 H py 0.0 0.0 0.0 0.2 0.0 0.5
|
|---|
| 7283 | 1 H dz2 0.0 0.1 0.0 0.8 0.0 3.9
|
|---|
| 7284 | 1 H dxz 0.8 0.0 0.3 0.0 0.5 0.0
|
|---|
| 7285 | 1 H dx2y2 0.0 0.0 0.0 0.9 0.0 6.3
|
|---|
| 7286 | 1 H dxy 0.0 0.0 0.0 1.1 0.0 1.3
|
|---|
| 7287 | 2 H s 0.0 0.1 0.0 0.0 0.0 8.0
|
|---|
| 7288 | 2 H px 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 7289 | 2 H py 0.0 0.0 0.0 0.1 0.0 5.8
|
|---|
| 7290 | 2 H dz2 0.0 0.0 0.0 0.0 0.0 6.2
|
|---|
| 7291 | 2 H dx2y2 0.0 0.1 0.0 0.7 0.0 10.2
|
|---|
| 7292 | 2 H dxy 0.0 0.1 0.0 0.1 0.0 1.3
|
|---|
| 7293 | 3 N s 0.0 3.5 0.0 0.6 0.0 1.3
|
|---|
| 7294 | 3 N pz 3.1 0.0 5.9 0.0 1.6 0.0
|
|---|
| 7295 | 3 N px 0.0 0.9 0.0 0.2 0.0 1.7
|
|---|
| 7296 | 3 N py 0.0 2.4 0.0 1.6 0.0 0.3
|
|---|
| 7297 | 3 N dz2 0.0 3.1 0.0 1.7 0.0 1.5
|
|---|
| 7298 | 3 N dxz 9.6 0.0 2.4 0.0 2.6 0.0
|
|---|
| 7299 | 3 N dyz 1.5 0.0 0.6 0.0 0.9 0.0
|
|---|
| 7300 | 3 N dx2y2 0.0 0.8 0.0 1.7 0.0 0.0
|
|---|
| 7301 | 3 N dxy 0.0 4.6 0.0 0.5 0.0 0.6
|
|---|
| 7302 | 3 N f0 0.8 0.0 2.1 0.0 2.1 0.0
|
|---|
| 7303 | 3 N f+1 0.0 1.1 0.0 0.3 0.0 0.7
|
|---|
| 7304 | 3 N f-1 0.0 0.7 0.0 1.8 0.0 2.6
|
|---|
| 7305 | 3 N f+2 0.5 0.0 1.2 0.0 1.6 0.0
|
|---|
| 7306 | 3 N f-2 0.1 0.0 1.4 0.0 1.0 0.0
|
|---|
| 7307 | 3 N f+3 0.0 2.8 0.0 2.7 0.0 1.6
|
|---|
| 7308 | 3 N f-3 0.0 0.2 0.0 13.1 0.0 0.2
|
|---|
| 7309 | 4 H s 1.2 0.1 0.1 0.3 0.8 0.1
|
|---|
| 7310 | 4 H pz 2.7 0.6 7.0 0.1 0.5 0.0
|
|---|
| 7311 | 4 H px 1.0 0.1 1.8 0.2 0.7 1.4
|
|---|
| 7312 | 4 H py 3.2 1.5 0.6 7.6 2.1 0.3
|
|---|
| 7313 | 4 H dz2 1.0 1.6 16.3 0.3 0.5 0.4
|
|---|
| 7314 | 4 H dxz 0.2 1.3 0.5 0.8 1.6 0.0
|
|---|
| 7315 | 4 H dyz 4.6 1.6 0.1 0.4 2.7 0.6
|
|---|
| 7316 | 4 H dx2y2 1.8 0.1 0.0 0.9 0.8 0.1
|
|---|
| 7317 | 4 H dxy 1.5 0.0 1.1 2.2 1.0 0.1
|
|---|
| 7318 | 5 H s 1.2 0.1 0.1 0.3 0.8 0.1
|
|---|
| 7319 | 5 H pz 2.7 0.6 7.0 0.1 0.5 0.0
|
|---|
| 7320 | 5 H px 1.0 0.1 1.8 0.2 0.7 1.4
|
|---|
| 7321 | 5 H py 3.2 1.5 0.6 7.6 2.1 0.3
|
|---|
| 7322 | 5 H dz2 1.0 1.6 16.3 0.3 0.5 0.4
|
|---|
| 7323 | 5 H dxz 0.2 1.3 0.5 0.8 1.6 0.0
|
|---|
| 7324 | 5 H dyz 4.6 1.6 0.1 0.4 2.7 0.6
|
|---|
| 7325 | 5 H dx2y2 1.8 0.1 0.0 0.9 0.8 0.1
|
|---|
| 7326 | 5 H dxy 1.5 0.0 1.1 2.2 1.0 0.1
|
|---|
| 7327 | 6 C s 0.0 0.1 0.0 0.5 0.0 0.3
|
|---|
| 7328 | 6 C pz 3.9 0.0 3.7 0.0 0.3 0.0
|
|---|
| 7329 | 6 C px 0.0 1.0 0.0 3.3 0.0 0.0
|
|---|
| 7330 | 6 C py 0.0 0.5 0.0 0.2 0.0 0.8
|
|---|
| 7331 | 6 C dz2 0.0 0.1 0.0 0.2 0.0 0.1
|
|---|
| 7332 | 6 C dxz 1.1 0.0 0.6 0.0 0.7 0.0
|
|---|
| 7333 | 6 C dyz 4.0 0.0 0.8 0.0 1.6 0.0
|
|---|
| 7334 | 6 C dx2y2 0.0 0.1 0.0 1.0 0.0 0.1
|
|---|
| 7335 | 6 C dxy 0.0 0.6 0.0 5.3 0.0 0.1
|
|---|
| 7336 | 6 C f0 2.2 0.0 0.1 0.0 0.5 0.0
|
|---|
| 7337 | 6 C f+1 0.0 0.1 0.0 1.2 0.0 0.0
|
|---|
| 7338 | 6 C f-1 0.0 2.1 0.0 0.1 0.0 0.1
|
|---|
| 7339 | 6 C f+2 0.1 0.0 0.1 0.0 0.8 0.0
|
|---|
| 7340 | 6 C f-2 0.7 0.0 1.7 0.0 0.6 0.0
|
|---|
| 7341 | 6 C f+3 0.0 0.1 0.0 3.3 0.0 0.2
|
|---|
| 7342 | 6 C f-3 0.0 1.3 0.0 0.4 0.0 0.5
|
|---|
| 7343 | 7 H s 0.0 0.1 0.0 0.8 0.0 0.1
|
|---|
| 7344 | 7 H pz 0.8 0.0 0.8 0.0 4.0 0.0
|
|---|
| 7345 | 7 H px 0.0 14.4 0.0 4.2 0.0 0.8
|
|---|
| 7346 | 7 H py 0.0 8.0 0.0 8.8 0.0 0.1
|
|---|
| 7347 | 7 H dz2 0.0 1.3 0.0 0.1 0.0 0.1
|
|---|
| 7348 | 7 H dxz 0.4 0.0 3.5 0.0 0.8 0.0
|
|---|
| 7349 | 7 H dyz 0.2 0.0 1.0 0.0 2.7 0.0
|
|---|
| 7350 | 7 H dx2y2 0.0 16.2 0.0 3.0 0.0 0.7
|
|---|
| 7351 | 7 H dxy 0.0 0.5 0.0 1.0 0.0 0.1
|
|---|
| 7352 | 8 H s 0.2 0.1 0.1 0.4 0.3 0.0
|
|---|
| 7353 | 8 H pz 2.0 0.4 0.4 0.1 9.7 0.2
|
|---|
| 7354 | 8 H px 1.1 2.7 1.0 0.3 9.3 0.1
|
|---|
| 7355 | 8 H py 0.6 0.3 3.6 1.7 0.5 3.8
|
|---|
| 7356 | 8 H dz2 9.1 0.1 2.3 0.1 4.6 0.0
|
|---|
| 7357 | 8 H dxz 0.0 1.5 0.7 2.0 0.3 0.7
|
|---|
| 7358 | 8 H dyz 0.7 0.8 0.4 0.0 1.6 0.0
|
|---|
| 7359 | 8 H dx2y2 1.3 1.9 0.6 0.2 1.2 0.2
|
|---|
| 7360 | 8 H dxy 2.5 0.5 0.1 0.1 0.5 0.0
|
|---|
| 7361 | 9 H s 0.2 0.1 0.1 0.4 0.3 0.0
|
|---|
| 7362 | 9 H pz 2.0 0.4 0.4 0.1 9.7 0.2
|
|---|
| 7363 | 9 H px 1.1 2.7 1.0 0.3 9.3 0.1
|
|---|
| 7364 | 9 H py 0.6 0.3 3.6 1.7 0.5 3.8
|
|---|
| 7365 | 9 H dz2 9.1 0.1 2.3 0.1 4.6 0.0
|
|---|
| 7366 | 9 H dxz 0.0 1.5 0.7 2.0 0.3 0.7
|
|---|
| 7367 | 9 H dyz 0.7 0.8 0.4 0.0 1.6 0.0
|
|---|
| 7368 | 9 H dx2y2 1.3 1.9 0.6 0.2 1.2 0.2
|
|---|
| 7369 | 9 H dxy 2.5 0.5 0.1 0.1 0.5 0.0
|
|---|
| 7370 |
|
|---|
| 7371 | 270 271 272 273 274 275
|
|---|
| 7372 | 5.19271 5.20260 5.24087 5.24553 5.33677 5.43007
|
|---|
| 7373 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 7374 | -------- -------- -------- -------- -------- --------
|
|---|
| 7375 | 0 S s 0.0 0.4 0.5 0.0 0.6 0.1
|
|---|
| 7376 | 0 S px 0.0 0.7 0.1 0.0 0.1 0.6
|
|---|
| 7377 | 0 S py 0.0 0.1 0.5 0.0 0.4 0.9
|
|---|
| 7378 | 0 S dz2 0.0 0.5 0.0 0.0 0.2 0.2
|
|---|
| 7379 | 0 S dx2y2 0.0 2.0 0.6 0.0 0.4 1.3
|
|---|
| 7380 | 0 S dxy 0.0 0.0 0.2 0.0 0.0 0.1
|
|---|
| 7381 | 0 S f+1 0.0 0.1 0.0 0.0 0.0 0.1
|
|---|
| 7382 | 0 S f+3 0.0 0.1 0.1 0.0 0.1 0.2
|
|---|
| 7383 | 0 S f-3 0.0 0.1 0.1 0.0 0.1 0.3
|
|---|
| 7384 | 1 H s 0.0 4.4 0.1 0.0 0.3 0.7
|
|---|
| 7385 | 1 H pz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 7386 | 1 H px 0.0 2.9 1.8 0.0 1.8 12.7
|
|---|
| 7387 | 1 H py 0.0 3.6 0.1 0.0 0.6 0.9
|
|---|
| 7388 | 1 H dz2 0.0 3.0 0.1 0.0 0.3 0.0
|
|---|
| 7389 | 1 H dxz 0.3 0.0 0.0 0.5 0.0 0.0
|
|---|
| 7390 | 1 H dx2y2 0.0 7.6 0.3 0.0 0.1 0.2
|
|---|
| 7391 | 1 H dxy 0.0 0.4 1.2 0.0 0.4 1.5
|
|---|
| 7392 | 2 H s 0.0 0.0 0.9 0.0 2.5 4.2
|
|---|
| 7393 | 2 H px 0.0 0.1 0.2 0.0 0.5 0.7
|
|---|
| 7394 | 2 H py 0.0 0.3 0.3 0.0 2.0 4.1
|
|---|
| 7395 | 2 H dz2 0.0 0.1 0.5 0.0 1.5 2.0
|
|---|
| 7396 | 2 H dx2y2 0.0 0.0 0.8 0.0 2.5 3.9
|
|---|
| 7397 | 2 H dxy 0.0 0.0 0.3 0.0 0.0 0.1
|
|---|
| 7398 | 3 N s 0.0 4.2 0.6 0.0 2.0 2.7
|
|---|
| 7399 | 3 N pz 2.8 0.0 0.0 2.5 0.0 0.0
|
|---|
| 7400 | 3 N px 0.0 2.7 0.3 0.0 0.9 2.2
|
|---|
| 7401 | 3 N py 0.0 2.3 7.3 0.0 4.2 0.4
|
|---|
| 7402 | 3 N dz2 0.0 7.7 6.0 0.0 1.5 0.1
|
|---|
| 7403 | 3 N dxz 0.8 0.0 0.0 9.9 0.0 0.0
|
|---|
| 7404 | 3 N dyz 1.7 0.0 0.0 2.6 0.0 0.0
|
|---|
| 7405 | 3 N dx2y2 0.0 0.1 0.5 0.0 1.8 1.9
|
|---|
| 7406 | 3 N dxy 0.0 0.5 1.1 0.0 0.4 0.7
|
|---|
| 7407 | 3 N f0 1.5 0.0 0.0 6.4 0.0 0.0
|
|---|
| 7408 | 3 N f+1 0.0 0.3 6.1 0.0 0.1 6.1
|
|---|
| 7409 | 3 N f-1 0.0 0.2 1.6 0.0 13.1 2.2
|
|---|
| 7410 | 3 N f+2 6.6 0.0 0.0 1.0 0.0 0.0
|
|---|
| 7411 | 3 N f-2 23.7 0.0 0.0 16.8 0.0 0.0
|
|---|
| 7412 | 3 N f+3 0.0 1.1 22.6 0.0 0.9 0.5
|
|---|
| 7413 | 3 N f-3 0.0 0.2 9.2 0.0 2.0 0.6
|
|---|
| 7414 | 4 H s 0.8 1.1 0.9 2.3 0.1 0.1
|
|---|
| 7415 | 4 H pz 0.3 1.0 0.1 0.5 0.1 0.1
|
|---|
| 7416 | 4 H px 1.6 0.6 2.2 0.9 0.3 0.0
|
|---|
| 7417 | 4 H py 3.2 0.1 0.0 0.4 2.6 0.1
|
|---|
| 7418 | 4 H dz2 1.7 1.5 1.8 0.1 0.0 0.0
|
|---|
| 7419 | 4 H dxz 0.0 1.9 2.7 3.0 0.0 0.0
|
|---|
| 7420 | 4 H dyz 0.8 0.2 0.6 0.2 2.6 0.4
|
|---|
| 7421 | 4 H dx2y2 0.3 0.4 2.3 2.3 0.3 0.3
|
|---|
| 7422 | 4 H dxy 2.5 0.4 0.1 0.4 0.9 0.1
|
|---|
| 7423 | 5 H s 0.8 1.1 0.9 2.3 0.1 0.1
|
|---|
| 7424 | 5 H pz 0.3 1.0 0.1 0.5 0.1 0.1
|
|---|
| 7425 | 5 H px 1.6 0.6 2.2 0.9 0.3 0.0
|
|---|
| 7426 | 5 H py 3.2 0.1 0.0 0.4 2.6 0.1
|
|---|
| 7427 | 5 H dz2 1.7 1.5 1.8 0.1 0.0 0.0
|
|---|
| 7428 | 5 H dxz 0.0 1.9 2.7 3.0 0.0 0.0
|
|---|
| 7429 | 5 H dyz 0.8 0.2 0.6 0.2 2.6 0.4
|
|---|
| 7430 | 5 H dx2y2 0.3 0.4 2.3 2.3 0.3 0.3
|
|---|
| 7431 | 5 H dxy 2.5 0.4 0.1 0.4 0.9 0.1
|
|---|
| 7432 | 6 C s 0.0 0.5 0.3 0.0 1.6 0.6
|
|---|
| 7433 | 6 C pz 0.2 0.0 0.0 1.7 0.0 0.0
|
|---|
| 7434 | 6 C px 0.0 0.4 1.3 0.0 0.2 0.3
|
|---|
| 7435 | 6 C py 0.0 2.8 1.1 0.0 1.5 4.3
|
|---|
| 7436 | 6 C dz2 0.0 0.2 0.1 0.0 0.4 0.2
|
|---|
| 7437 | 6 C dxz 0.6 0.0 0.0 0.5 0.0 0.0
|
|---|
| 7438 | 6 C dyz 0.9 0.0 0.0 0.6 0.0 0.0
|
|---|
| 7439 | 6 C dx2y2 0.0 0.3 1.0 0.0 0.9 1.5
|
|---|
| 7440 | 6 C dxy 0.0 0.2 0.2 0.0 0.2 0.2
|
|---|
| 7441 | 6 C f0 0.7 0.0 0.0 0.2 0.0 0.0
|
|---|
| 7442 | 6 C f+1 0.0 0.7 0.0 0.0 0.2 0.1
|
|---|
| 7443 | 6 C f-1 0.0 0.5 0.2 0.0 0.2 1.3
|
|---|
| 7444 | 6 C f+2 0.4 0.0 0.0 0.7 0.0 0.0
|
|---|
| 7445 | 6 C f-2 0.5 0.0 0.0 0.4 0.0 0.0
|
|---|
| 7446 | 6 C f+3 0.0 0.2 0.3 0.0 0.6 0.1
|
|---|
| 7447 | 6 C f-3 0.0 0.2 0.1 0.0 0.1 2.7
|
|---|
| 7448 | 7 H s 0.0 0.5 0.5 0.0 0.4 0.7
|
|---|
| 7449 | 7 H pz 20.4 0.0 0.0 5.0 0.0 0.0
|
|---|
| 7450 | 7 H px 0.0 2.9 0.3 0.0 2.4 0.1
|
|---|
| 7451 | 7 H py 0.0 0.1 3.8 0.0 4.1 4.9
|
|---|
| 7452 | 7 H dz2 0.0 0.3 0.0 0.0 0.0 1.7
|
|---|
| 7453 | 7 H dxz 2.4 0.0 0.0 4.6 0.0 0.0
|
|---|
| 7454 | 7 H dyz 3.0 0.0 0.0 1.5 0.0 0.0
|
|---|
| 7455 | 7 H dx2y2 0.0 2.1 0.0 0.0 6.2 6.4
|
|---|
| 7456 | 7 H dxy 0.0 1.5 1.0 0.0 0.3 1.3
|
|---|
| 7457 | 8 H s 0.5 0.5 0.1 0.1 0.3 0.4
|
|---|
| 7458 | 8 H pz 0.1 0.1 0.3 2.0 1.5 0.4
|
|---|
| 7459 | 8 H px 0.6 1.7 0.1 1.8 3.0 0.3
|
|---|
| 7460 | 8 H py 1.0 6.3 0.1 4.6 3.6 0.9
|
|---|
| 7461 | 8 H dz2 0.5 0.1 0.3 2.4 2.0 0.1
|
|---|
| 7462 | 8 H dxz 0.4 0.5 1.0 0.8 0.8 0.2
|
|---|
| 7463 | 8 H dyz 1.5 2.3 0.1 0.0 0.4 4.3
|
|---|
| 7464 | 8 H dx2y2 0.3 0.6 0.0 0.5 0.4 0.5
|
|---|
| 7465 | 8 H dxy 0.5 1.2 0.3 0.0 0.9 2.5
|
|---|
| 7466 | 9 H s 0.5 0.5 0.1 0.1 0.3 0.4
|
|---|
| 7467 | 9 H pz 0.1 0.1 0.3 2.0 1.5 0.4
|
|---|
| 7468 | 9 H px 0.6 1.7 0.1 1.8 3.0 0.3
|
|---|
| 7469 | 9 H py 1.0 6.3 0.1 4.6 3.6 0.9
|
|---|
| 7470 | 9 H dz2 0.5 0.1 0.3 2.4 2.0 0.1
|
|---|
| 7471 | 9 H dxz 0.4 0.5 1.0 0.8 0.8 0.2
|
|---|
| 7472 | 9 H dyz 1.5 2.3 0.1 0.0 0.4 4.3
|
|---|
| 7473 | 9 H dx2y2 0.3 0.6 0.0 0.5 0.4 0.5
|
|---|
| 7474 | 9 H dxy 0.5 1.2 0.3 0.0 0.9 2.5
|
|---|
| 7475 |
|
|---|
| 7476 | 276 277 278 279 280 281
|
|---|
| 7477 | 5.45628 5.51641 5.51658 5.59945 5.60866 5.79320
|
|---|
| 7478 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 7479 | -------- -------- -------- -------- -------- --------
|
|---|
| 7480 | 0 S s 0.5 0.0 0.1 0.5 0.0 0.0
|
|---|
| 7481 | 0 S px 1.5 0.0 0.2 0.3 0.0 0.0
|
|---|
| 7482 | 0 S py 0.8 0.0 0.0 0.3 0.0 0.0
|
|---|
| 7483 | 0 S dx2y2 5.3 0.0 0.0 1.8 0.0 0.0
|
|---|
| 7484 | 0 S dxy 0.1 0.0 0.0 0.1 0.0 0.0
|
|---|
| 7485 | 0 S f+3 0.2 0.0 0.1 0.1 0.0 0.0
|
|---|
| 7486 | 1 H s 6.4 0.0 0.1 2.6 0.0 0.0
|
|---|
| 7487 | 1 H px 5.7 0.0 2.4 1.1 0.0 0.0
|
|---|
| 7488 | 1 H py 1.3 0.0 0.6 0.0 0.0 0.0
|
|---|
| 7489 | 1 H dz2 3.8 0.0 0.0 1.6 0.0 0.0
|
|---|
| 7490 | 1 H dxz 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 7491 | 1 H dx2y2 8.5 0.0 0.0 3.5 0.0 0.0
|
|---|
| 7492 | 1 H dxy 0.2 0.0 0.0 0.4 0.0 0.0
|
|---|
| 7493 | 2 H s 3.3 0.0 0.1 0.6 0.0 0.0
|
|---|
| 7494 | 2 H px 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 7495 | 2 H py 3.4 0.0 0.1 0.5 0.0 0.0
|
|---|
| 7496 | 2 H dz2 1.1 0.0 0.0 0.2 0.0 0.0
|
|---|
| 7497 | 2 H dx2y2 4.7 0.0 0.1 0.7 0.0 0.0
|
|---|
| 7498 | 3 N s 0.5 0.0 0.7 1.6 0.0 0.0
|
|---|
| 7499 | 3 N pz 0.0 5.5 0.0 0.0 0.6 1.0
|
|---|
| 7500 | 3 N px 2.7 0.0 5.2 1.8 0.0 0.0
|
|---|
| 7501 | 3 N py 4.5 0.0 0.2 0.3 0.0 0.0
|
|---|
| 7502 | 3 N dz2 0.4 0.0 1.3 8.6 0.0 0.0
|
|---|
| 7503 | 3 N dxz 0.0 0.2 0.0 0.0 0.1 0.5
|
|---|
| 7504 | 3 N dyz 0.0 9.7 0.0 0.0 0.1 20.0
|
|---|
| 7505 | 3 N dx2y2 1.6 0.0 1.2 0.1 0.0 0.0
|
|---|
| 7506 | 3 N dxy 0.4 0.0 4.5 3.9 0.0 0.0
|
|---|
| 7507 | 3 N f0 0.0 0.2 0.0 0.0 2.3 6.5
|
|---|
| 7508 | 3 N f+1 1.7 0.0 0.1 7.0 0.0 0.0
|
|---|
| 7509 | 3 N f-1 1.0 0.0 1.2 1.5 0.0 0.0
|
|---|
| 7510 | 3 N f+2 0.0 1.4 0.0 0.0 1.4 18.9
|
|---|
| 7511 | 3 N f-2 0.0 0.4 0.0 0.0 0.1 0.5
|
|---|
| 7512 | 3 N f+3 0.2 0.0 7.3 0.4 0.0 0.0
|
|---|
| 7513 | 3 N f-3 0.1 0.0 5.0 8.5 0.0 0.0
|
|---|
| 7514 | 4 H s 0.0 0.0 0.7 1.7 0.1 1.1
|
|---|
| 7515 | 4 H pz 0.1 0.3 0.0 0.2 0.7 0.2
|
|---|
| 7516 | 4 H px 0.3 0.3 0.0 0.6 0.3 0.4
|
|---|
| 7517 | 4 H py 0.5 1.4 0.5 0.4 0.0 1.4
|
|---|
| 7518 | 4 H dz2 0.0 1.6 0.0 0.1 0.7 0.0
|
|---|
| 7519 | 4 H dxz 0.4 1.0 0.0 1.1 0.3 0.8
|
|---|
| 7520 | 4 H dyz 0.1 0.9 0.8 0.0 0.0 0.2
|
|---|
| 7521 | 4 H dx2y2 0.1 0.6 0.8 0.0 0.1 0.0
|
|---|
| 7522 | 4 H dxy 0.2 0.6 0.5 0.1 0.1 0.0
|
|---|
| 7523 | 5 H s 0.0 0.0 0.7 1.7 0.1 1.1
|
|---|
| 7524 | 5 H pz 0.1 0.3 0.1 0.2 0.7 0.2
|
|---|
| 7525 | 5 H px 0.3 0.3 0.1 0.6 0.3 0.4
|
|---|
| 7526 | 5 H py 0.5 1.5 0.5 0.4 0.0 1.4
|
|---|
| 7527 | 5 H dz2 0.0 1.6 0.0 0.2 0.7 0.0
|
|---|
| 7528 | 5 H dxz 0.4 1.1 0.0 1.1 0.3 0.8
|
|---|
| 7529 | 5 H dyz 0.1 1.0 0.7 0.0 0.0 0.2
|
|---|
| 7530 | 5 H dx2y2 0.1 0.7 0.7 0.0 0.1 0.0
|
|---|
| 7531 | 5 H dxy 0.2 0.7 0.4 0.1 0.1 0.1
|
|---|
| 7532 | 6 C s 1.2 0.0 5.8 2.1 0.0 0.0
|
|---|
| 7533 | 6 C pz 0.0 1.7 0.0 0.0 0.3 0.2
|
|---|
| 7534 | 6 C px 0.5 0.0 0.9 0.8 0.0 0.0
|
|---|
| 7535 | 6 C py 1.8 0.0 0.1 0.1 0.0 0.0
|
|---|
| 7536 | 6 C dz2 0.2 0.0 1.6 0.5 0.0 0.0
|
|---|
| 7537 | 6 C dxz 0.0 0.6 0.0 0.0 0.1 0.9
|
|---|
| 7538 | 6 C dyz 0.0 9.7 0.0 0.0 0.6 2.8
|
|---|
| 7539 | 6 C dx2y2 1.4 0.0 1.0 3.0 0.0 0.0
|
|---|
| 7540 | 6 C dxy 1.8 0.0 2.3 0.7 0.0 0.0
|
|---|
| 7541 | 6 C f0 0.0 4.0 0.0 0.0 19.4 3.1
|
|---|
| 7542 | 6 C f+1 0.1 0.0 0.0 0.1 0.0 0.0
|
|---|
| 7543 | 6 C f-1 0.0 0.0 0.7 0.3 0.0 0.0
|
|---|
| 7544 | 6 C f+2 0.0 0.1 0.0 0.0 8.8 2.8
|
|---|
| 7545 | 6 C f-2 0.0 0.1 0.0 0.0 4.0 10.6
|
|---|
| 7546 | 6 C f+3 0.7 0.0 0.1 2.3 0.0 0.0
|
|---|
| 7547 | 6 C f-3 0.5 0.0 0.2 0.5 0.0 0.0
|
|---|
| 7548 | 7 H s 1.3 0.0 0.5 1.1 0.0 0.0
|
|---|
| 7549 | 7 H pz 0.0 2.3 0.0 0.0 10.4 1.0
|
|---|
| 7550 | 7 H px 0.2 0.0 7.5 0.0 0.0 0.0
|
|---|
| 7551 | 7 H py 2.7 0.0 1.6 2.7 0.0 0.0
|
|---|
| 7552 | 7 H dz2 3.1 0.0 0.0 1.9 0.0 0.0
|
|---|
| 7553 | 7 H dxz 0.0 8.3 0.0 0.0 4.3 0.1
|
|---|
| 7554 | 7 H dyz 0.0 0.3 0.0 0.0 7.5 1.4
|
|---|
| 7555 | 7 H dx2y2 0.9 0.0 0.9 4.0 0.0 0.0
|
|---|
| 7556 | 7 H dxy 3.9 0.0 0.2 4.6 0.0 0.0
|
|---|
| 7557 | 8 H s 0.4 1.0 2.1 0.6 0.1 0.7
|
|---|
| 7558 | 8 H pz 1.3 1.1 1.2 2.6 4.2 1.6
|
|---|
| 7559 | 8 H px 2.3 2.4 1.6 2.2 6.9 0.0
|
|---|
| 7560 | 8 H py 0.1 3.9 0.4 0.2 1.0 3.5
|
|---|
| 7561 | 8 H dz2 2.0 1.4 1.3 3.2 0.7 0.2
|
|---|
| 7562 | 8 H dxz 0.4 0.2 8.6 0.1 0.4 0.1
|
|---|
| 7563 | 8 H dyz 0.8 4.1 2.1 0.4 0.6 2.7
|
|---|
| 7564 | 8 H dx2y2 0.4 3.5 0.6 0.1 1.3 0.0
|
|---|
| 7565 | 8 H dxy 0.2 3.3 1.6 0.0 2.5 2.0
|
|---|
| 7566 | 9 H s 0.4 1.0 2.2 0.6 0.1 0.7
|
|---|
| 7567 | 9 H pz 1.3 1.2 1.1 2.5 4.2 1.7
|
|---|
| 7568 | 9 H px 2.3 2.5 1.5 2.3 6.9 0.0
|
|---|
| 7569 | 9 H py 0.1 3.7 0.6 0.2 1.0 3.5
|
|---|
| 7570 | 9 H dz2 2.0 1.6 1.1 3.2 0.7 0.2
|
|---|
| 7571 | 9 H dxz 0.4 0.1 8.7 0.1 0.4 0.1
|
|---|
| 7572 | 9 H dyz 0.8 3.7 2.5 0.4 0.6 2.7
|
|---|
| 7573 | 9 H dx2y2 0.4 3.7 0.4 0.1 1.3 0.0
|
|---|
| 7574 | 9 H dxy 0.2 3.0 1.9 0.0 2.5 2.0
|
|---|
| 7575 |
|
|---|
| 7576 | 282 283 284 285 286 287
|
|---|
| 7577 | 5.81547 5.83368 5.92924 5.98503 6.02217 6.08235
|
|---|
| 7578 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 7579 | -------- -------- -------- -------- -------- --------
|
|---|
| 7580 | 0 S s 0.1 0.0 0.1 0.0 0.0 0.0
|
|---|
| 7581 | 0 S px 0.2 0.0 0.1 0.0 0.1 0.0
|
|---|
| 7582 | 0 S py 0.0 0.0 0.0 0.1 0.1 0.0
|
|---|
| 7583 | 0 S dx2y2 0.1 0.0 0.0 0.0 0.0 0.0
|
|---|
| 7584 | 1 H s 0.4 0.0 0.0 0.1 0.0 0.0
|
|---|
| 7585 | 1 H px 1.9 0.0 0.7 0.4 1.7 0.0
|
|---|
| 7586 | 1 H dz2 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 7587 | 1 H dx2y2 0.4 0.0 0.1 0.0 0.0 0.0
|
|---|
| 7588 | 1 H dxy 0.0 0.0 0.1 0.0 0.2 0.0
|
|---|
| 7589 | 3 N s 1.3 0.0 0.6 0.1 0.1 0.0
|
|---|
| 7590 | 3 N pz 0.0 5.3 0.0 0.0 0.0 1.1
|
|---|
| 7591 | 3 N px 1.3 0.0 0.4 6.3 1.7 0.0
|
|---|
| 7592 | 3 N py 2.3 0.0 0.9 2.0 4.1 0.0
|
|---|
| 7593 | 3 N dz2 6.9 0.0 13.5 10.6 0.7 0.0
|
|---|
| 7594 | 3 N dxz 0.0 18.6 0.0 0.0 0.0 0.0
|
|---|
| 7595 | 3 N dyz 0.0 38.5 0.0 0.0 0.0 5.0
|
|---|
| 7596 | 3 N dx2y2 12.1 0.0 40.9 5.0 1.6 0.0
|
|---|
| 7597 | 3 N dxy 0.7 0.0 3.5 13.2 2.6 0.0
|
|---|
| 7598 | 3 N f0 0.0 0.3 0.0 0.0 0.0 1.9
|
|---|
| 7599 | 3 N f+1 0.3 0.0 1.3 0.4 1.5 0.0
|
|---|
| 7600 | 3 N f-1 8.0 0.0 5.3 0.2 7.1 0.0
|
|---|
| 7601 | 3 N f+2 0.0 1.3 0.0 0.0 0.0 0.3
|
|---|
| 7602 | 3 N f-2 0.0 0.8 0.0 0.0 0.0 2.7
|
|---|
| 7603 | 3 N f+3 1.3 0.0 2.1 0.3 16.6 0.0
|
|---|
| 7604 | 3 N f-3 13.9 0.0 5.2 6.1 2.2 0.0
|
|---|
| 7605 | 4 H s 0.0 0.2 0.2 0.3 0.1 0.0
|
|---|
| 7606 | 4 H pz 0.7 0.3 0.3 2.1 0.3 0.1
|
|---|
| 7607 | 4 H px 0.2 0.7 0.7 0.7 0.6 0.1
|
|---|
| 7608 | 4 H py 0.6 1.1 0.4 0.2 2.8 1.0
|
|---|
| 7609 | 4 H dz2 0.0 1.8 0.1 3.2 0.8 0.4
|
|---|
| 7610 | 4 H dxz 0.1 0.2 0.4 2.1 0.6 0.0
|
|---|
| 7611 | 4 H dyz 0.1 0.0 0.0 0.4 1.5 0.8
|
|---|
| 7612 | 4 H dx2y2 0.0 0.6 2.2 0.3 0.9 0.0
|
|---|
| 7613 | 4 H dxy 1.8 0.0 0.1 0.2 0.1 0.6
|
|---|
| 7614 | 5 H s 0.0 0.2 0.2 0.3 0.1 0.0
|
|---|
| 7615 | 5 H pz 0.7 0.3 0.3 2.1 0.3 0.1
|
|---|
| 7616 | 5 H px 0.2 0.7 0.7 0.7 0.6 0.1
|
|---|
| 7617 | 5 H py 0.6 1.1 0.4 0.2 2.8 1.0
|
|---|
| 7618 | 5 H dz2 0.0 1.8 0.1 3.2 0.8 0.4
|
|---|
| 7619 | 5 H dxz 0.1 0.2 0.4 2.1 0.6 0.0
|
|---|
| 7620 | 5 H dyz 0.1 0.0 0.0 0.4 1.5 0.8
|
|---|
| 7621 | 5 H dx2y2 0.0 0.6 2.2 0.3 0.9 0.0
|
|---|
| 7622 | 5 H dxy 1.8 0.0 0.1 0.2 0.1 0.6
|
|---|
| 7623 | 6 C s 0.1 0.0 0.5 2.9 0.0 0.0
|
|---|
| 7624 | 6 C pz 0.0 0.1 0.0 0.0 0.0 1.9
|
|---|
| 7625 | 6 C px 0.2 0.0 0.1 0.2 0.7 0.0
|
|---|
| 7626 | 6 C py 0.2 0.0 0.1 0.7 0.5 0.0
|
|---|
| 7627 | 6 C dz2 0.1 0.0 0.2 0.3 2.9 0.0
|
|---|
| 7628 | 6 C dxz 0.0 1.1 0.0 0.0 0.0 13.1
|
|---|
| 7629 | 6 C dyz 0.0 0.4 0.0 0.0 0.0 3.9
|
|---|
| 7630 | 6 C dx2y2 2.5 0.0 0.4 1.0 2.6 0.0
|
|---|
| 7631 | 6 C dxy 0.1 0.0 1.4 0.2 1.4 0.0
|
|---|
| 7632 | 6 C f0 0.0 4.0 0.0 0.0 0.0 0.3
|
|---|
| 7633 | 6 C f+1 0.6 0.0 0.9 6.3 0.6 0.0
|
|---|
| 7634 | 6 C f-1 0.7 0.0 2.0 0.3 3.7 0.0
|
|---|
| 7635 | 6 C f+2 0.0 1.1 0.0 0.0 0.0 6.5
|
|---|
| 7636 | 6 C f-2 0.0 6.4 0.0 0.0 0.0 1.8
|
|---|
| 7637 | 6 C f+3 12.6 0.0 1.2 1.3 4.0 0.0
|
|---|
| 7638 | 6 C f-3 2.3 0.0 2.2 2.9 0.4 0.0
|
|---|
| 7639 | 7 H s 0.1 0.0 0.4 2.4 4.2 0.0
|
|---|
| 7640 | 7 H pz 0.0 0.4 0.0 0.0 0.0 3.4
|
|---|
| 7641 | 7 H px 2.0 0.0 0.1 2.2 5.5 0.0
|
|---|
| 7642 | 7 H py 5.0 0.0 1.3 0.8 0.1 0.0
|
|---|
| 7643 | 7 H dz2 0.0 0.0 0.4 0.1 0.0 0.0
|
|---|
| 7644 | 7 H dxz 0.0 0.1 0.0 0.0 0.0 11.0
|
|---|
| 7645 | 7 H dyz 0.0 0.3 0.0 0.0 0.0 1.0
|
|---|
| 7646 | 7 H dx2y2 8.3 0.0 0.0 0.6 0.4 0.0
|
|---|
| 7647 | 7 H dxy 1.0 0.0 0.2 0.5 1.9 0.0
|
|---|
| 7648 | 8 H s 0.4 0.3 0.5 2.4 0.1 4.2
|
|---|
| 7649 | 8 H pz 0.1 0.1 0.3 1.8 0.6 3.7
|
|---|
| 7650 | 8 H px 0.6 0.2 0.4 0.9 0.9 2.3
|
|---|
| 7651 | 8 H py 0.9 2.1 0.3 0.2 0.7 0.7
|
|---|
| 7652 | 8 H dz2 0.0 0.3 0.8 0.2 3.3 0.0
|
|---|
| 7653 | 8 H dxz 0.1 0.0 0.0 0.8 0.8 4.9
|
|---|
| 7654 | 8 H dyz 0.1 1.9 0.0 0.0 0.6 0.6
|
|---|
| 7655 | 8 H dx2y2 0.3 0.1 0.0 0.1 0.4 2.8
|
|---|
| 7656 | 8 H dxy 0.2 0.7 0.1 0.1 0.1 0.7
|
|---|
| 7657 | 9 H s 0.4 0.3 0.5 2.4 0.1 4.2
|
|---|
| 7658 | 9 H pz 0.1 0.1 0.3 1.8 0.6 3.7
|
|---|
| 7659 | 9 H px 0.6 0.2 0.4 0.9 0.9 2.3
|
|---|
| 7660 | 9 H py 0.9 2.1 0.3 0.2 0.7 0.7
|
|---|
| 7661 | 9 H dz2 0.0 0.3 0.8 0.2 3.3 0.0
|
|---|
| 7662 | 9 H dxz 0.1 0.0 0.0 0.8 0.8 4.9
|
|---|
| 7663 | 9 H dyz 0.1 1.9 0.0 0.0 0.6 0.6
|
|---|
| 7664 | 9 H dx2y2 0.3 0.1 0.0 0.1 0.4 2.8
|
|---|
| 7665 | 9 H dxy 0.2 0.7 0.1 0.1 0.1 0.7
|
|---|
| 7666 |
|
|---|
| 7667 | 288 289 290 291 292 293
|
|---|
| 7668 | 6.10408 6.17703 6.24090 6.40755 6.52987 6.60763
|
|---|
| 7669 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 7670 | -------- -------- -------- -------- -------- --------
|
|---|
| 7671 | 0 S s 0.0 0.1 0.0 0.0 0.0 0.1
|
|---|
| 7672 | 1 H s 0.0 0.1 0.0 0.2 0.0 0.1
|
|---|
| 7673 | 1 H px 0.1 0.7 0.0 0.1 0.0 0.0
|
|---|
| 7674 | 1 H dxz 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 7675 | 1 H dxy 0.0 0.1 0.0 0.1 0.0 0.0
|
|---|
| 7676 | 3 N s 0.3 1.4 0.0 1.5 0.0 3.5
|
|---|
| 7677 | 3 N pz 0.0 0.0 3.3 0.0 0.2 0.0
|
|---|
| 7678 | 3 N px 3.8 1.1 0.0 0.2 0.0 0.2
|
|---|
| 7679 | 3 N py 6.5 3.5 0.0 0.4 0.0 9.5
|
|---|
| 7680 | 3 N dz2 1.9 2.4 0.0 0.6 0.0 1.7
|
|---|
| 7681 | 3 N dxz 0.0 0.0 1.5 0.0 0.2 0.0
|
|---|
| 7682 | 3 N dyz 0.0 0.0 4.7 0.0 2.8 0.0
|
|---|
| 7683 | 3 N dx2y2 1.5 0.5 0.0 1.4 0.0 3.1
|
|---|
| 7684 | 3 N dxy 5.9 24.6 0.0 25.3 0.0 1.9
|
|---|
| 7685 | 3 N f0 0.0 0.0 37.2 0.0 13.6 0.0
|
|---|
| 7686 | 3 N f+1 0.2 0.0 0.0 0.6 0.0 0.5
|
|---|
| 7687 | 3 N f-1 0.9 0.9 0.0 6.7 0.0 12.8
|
|---|
| 7688 | 3 N f+2 0.0 0.0 13.4 0.0 3.7 0.0
|
|---|
| 7689 | 3 N f-2 0.0 0.0 4.2 0.0 20.5 0.0
|
|---|
| 7690 | 3 N f+3 2.0 6.1 0.0 10.3 0.0 4.3
|
|---|
| 7691 | 3 N f-3 0.8 1.8 0.0 1.0 0.0 10.1
|
|---|
| 7692 | 4 H s 0.8 0.2 0.5 0.2 0.7 0.6
|
|---|
| 7693 | 4 H pz 2.6 0.0 0.8 0.1 0.4 0.8
|
|---|
| 7694 | 4 H px 0.9 0.1 5.4 0.5 0.4 0.4
|
|---|
| 7695 | 4 H py 0.9 0.7 1.0 0.7 2.6 0.3
|
|---|
| 7696 | 4 H dz2 4.2 0.1 1.7 0.0 0.7 0.0
|
|---|
| 7697 | 4 H dxz 1.7 1.2 0.2 1.1 0.0 0.2
|
|---|
| 7698 | 4 H dyz 1.2 0.5 2.1 1.2 2.2 0.2
|
|---|
| 7699 | 4 H dx2y2 0.0 0.0 3.8 0.5 0.0 0.0
|
|---|
| 7700 | 4 H dxy 1.3 0.1 0.0 1.2 1.8 0.1
|
|---|
| 7701 | 5 H s 0.8 0.2 0.5 0.2 0.7 0.6
|
|---|
| 7702 | 5 H pz 2.6 0.0 0.8 0.1 0.4 0.8
|
|---|
| 7703 | 5 H px 0.9 0.1 5.4 0.5 0.4 0.4
|
|---|
| 7704 | 5 H py 0.9 0.7 1.0 0.7 2.6 0.3
|
|---|
| 7705 | 5 H dz2 4.2 0.1 1.7 0.0 0.7 0.0
|
|---|
| 7706 | 5 H dxz 1.7 1.2 0.2 1.1 0.0 0.2
|
|---|
| 7707 | 5 H dyz 1.2 0.5 2.1 1.2 2.2 0.2
|
|---|
| 7708 | 5 H dx2y2 0.0 0.0 3.8 0.5 0.0 0.0
|
|---|
| 7709 | 5 H dxy 1.3 0.1 0.0 1.2 1.8 0.1
|
|---|
| 7710 | 6 C s 4.6 0.4 0.0 0.8 0.0 1.3
|
|---|
| 7711 | 6 C pz 0.0 0.0 0.0 0.0 4.7 0.0
|
|---|
| 7712 | 6 C px 0.7 1.1 0.0 0.6 0.0 3.0
|
|---|
| 7713 | 6 C py 0.9 0.7 0.0 1.0 0.0 11.8
|
|---|
| 7714 | 6 C dz2 3.5 7.6 0.0 0.2 0.0 6.3
|
|---|
| 7715 | 6 C dxz 0.0 0.0 0.4 0.0 4.4 0.0
|
|---|
| 7716 | 6 C dyz 0.0 0.0 0.1 0.0 1.5 0.0
|
|---|
| 7717 | 6 C dx2y2 0.4 1.2 0.0 0.2 0.0 7.8
|
|---|
| 7718 | 6 C dxy 0.1 0.8 0.0 8.1 0.0 0.9
|
|---|
| 7719 | 6 C f0 0.0 0.0 1.5 0.0 0.5 0.0
|
|---|
| 7720 | 6 C f+1 9.4 1.5 0.0 0.2 0.0 0.2
|
|---|
| 7721 | 6 C f-1 0.0 0.3 0.0 5.8 0.0 0.6
|
|---|
| 7722 | 6 C f+2 0.0 0.0 0.0 0.0 2.0 0.0
|
|---|
| 7723 | 6 C f-2 0.0 0.0 0.4 0.0 3.0 0.0
|
|---|
| 7724 | 6 C f+3 0.9 0.0 0.0 0.0 0.0 0.3
|
|---|
| 7725 | 6 C f-3 0.2 5.5 0.0 1.7 0.0 0.4
|
|---|
| 7726 | 7 H s 0.5 2.6 0.0 5.0 0.0 0.3
|
|---|
| 7727 | 7 H pz 0.0 0.0 0.1 0.0 0.8 0.0
|
|---|
| 7728 | 7 H px 0.4 1.9 0.0 1.8 0.0 0.2
|
|---|
| 7729 | 7 H py 0.1 1.2 0.0 2.2 0.0 0.0
|
|---|
| 7730 | 7 H dz2 0.1 0.8 0.0 0.8 0.0 0.0
|
|---|
| 7731 | 7 H dxz 0.0 0.0 0.0 0.0 0.9 0.0
|
|---|
| 7732 | 7 H dyz 0.0 0.0 0.1 0.0 0.1 0.0
|
|---|
| 7733 | 7 H dx2y2 0.8 2.8 0.0 0.0 0.0 0.0
|
|---|
| 7734 | 7 H dxy 0.4 1.6 0.0 1.9 0.0 0.1
|
|---|
| 7735 | 8 H s 3.3 0.8 0.1 0.1 3.5 2.3
|
|---|
| 7736 | 8 H pz 2.0 1.6 0.0 0.0 0.8 1.6
|
|---|
| 7737 | 8 H px 1.7 1.2 0.2 0.1 1.1 0.6
|
|---|
| 7738 | 8 H py 1.2 0.2 0.1 1.2 0.8 0.1
|
|---|
| 7739 | 8 H dz2 3.9 6.1 0.0 0.0 0.1 0.4
|
|---|
| 7740 | 8 H dxz 0.3 0.2 0.0 0.0 3.3 1.3
|
|---|
| 7741 | 8 H dyz 0.1 0.1 0.1 1.1 1.5 0.3
|
|---|
| 7742 | 8 H dx2y2 0.2 0.1 0.1 1.0 0.0 0.2
|
|---|
| 7743 | 8 H dxy 0.1 0.0 0.1 1.5 0.7 0.1
|
|---|
| 7744 | 9 H s 3.3 0.8 0.1 0.1 3.5 2.3
|
|---|
| 7745 | 9 H pz 2.0 1.6 0.0 0.0 0.8 1.6
|
|---|
| 7746 | 9 H px 1.7 1.2 0.2 0.1 1.1 0.6
|
|---|
| 7747 | 9 H py 1.2 0.2 0.1 1.2 0.8 0.1
|
|---|
| 7748 | 9 H dz2 3.9 6.1 0.0 0.0 0.1 0.4
|
|---|
| 7749 | 9 H dxz 0.3 0.2 0.0 0.0 3.3 1.3
|
|---|
| 7750 | 9 H dyz 0.1 0.1 0.1 1.1 1.5 0.3
|
|---|
| 7751 | 9 H dx2y2 0.2 0.1 0.1 1.0 0.0 0.2
|
|---|
| 7752 | 9 H dxy 0.1 0.0 0.1 1.5 0.7 0.1
|
|---|
| 7753 |
|
|---|
| 7754 | 294 295 296 297 298 299
|
|---|
| 7755 | 6.72850 6.75315 6.80237 7.01420 7.14847 7.19548
|
|---|
| 7756 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 7757 | -------- -------- -------- -------- -------- --------
|
|---|
| 7758 | 0 S s 0.0 0.0 0.0 0.0 13.0 9.5
|
|---|
| 7759 | 0 S px 0.0 0.0 0.0 0.0 0.3 0.2
|
|---|
| 7760 | 0 S py 0.0 0.0 0.0 0.0 0.2 0.2
|
|---|
| 7761 | 0 S dz2 0.0 0.0 0.0 0.0 36.2 36.3
|
|---|
| 7762 | 0 S dxy 0.0 0.0 0.0 0.0 0.1 0.4
|
|---|
| 7763 | 1 H s 0.0 0.0 0.0 0.0 0.3 0.1
|
|---|
| 7764 | 1 H px 0.0 0.0 0.1 0.0 0.6 0.5
|
|---|
| 7765 | 1 H py 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 7766 | 1 H dx2y2 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 7767 | 2 H s 0.0 0.0 0.0 0.0 0.3 0.1
|
|---|
| 7768 | 2 H py 0.0 0.0 0.0 0.0 0.2 0.1
|
|---|
| 7769 | 3 N s 0.0 0.8 1.5 0.0 1.6 3.0
|
|---|
| 7770 | 3 N pz 0.4 0.0 0.0 3.8 0.0 0.0
|
|---|
| 7771 | 3 N px 0.0 0.2 0.6 0.0 4.0 4.6
|
|---|
| 7772 | 3 N py 0.0 0.0 0.8 0.0 4.3 3.9
|
|---|
| 7773 | 3 N dz2 0.0 2.5 14.2 0.0 9.8 10.7
|
|---|
| 7774 | 3 N dxz 1.6 0.0 0.0 21.9 0.0 0.0
|
|---|
| 7775 | 3 N dyz 1.4 0.0 0.0 16.5 0.0 0.0
|
|---|
| 7776 | 3 N dx2y2 0.0 0.7 3.3 0.0 6.3 5.2
|
|---|
| 7777 | 3 N dxy 0.0 0.5 0.5 0.0 0.3 0.2
|
|---|
| 7778 | 3 N f0 1.7 0.0 0.0 0.5 0.0 0.0
|
|---|
| 7779 | 3 N f+1 0.0 5.8 23.1 0.0 1.8 2.0
|
|---|
| 7780 | 3 N f-1 0.0 2.6 1.1 0.0 0.2 0.1
|
|---|
| 7781 | 3 N f+2 4.0 0.0 0.0 11.6 0.0 0.0
|
|---|
| 7782 | 3 N f-2 2.9 0.0 0.0 6.6 0.0 0.0
|
|---|
| 7783 | 3 N f+3 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 7784 | 3 N f-3 0.0 0.1 1.2 0.0 0.0 0.2
|
|---|
| 7785 | 4 H s 0.2 1.7 5.4 7.4 1.4 1.9
|
|---|
| 7786 | 4 H pz 0.1 0.4 1.9 2.2 2.5 2.9
|
|---|
| 7787 | 4 H px 0.1 0.8 2.6 0.7 1.6 1.4
|
|---|
| 7788 | 4 H py 0.8 0.0 1.3 0.1 0.1 0.2
|
|---|
| 7789 | 4 H dz2 0.2 0.8 4.7 0.0 0.0 0.0
|
|---|
| 7790 | 4 H dxz 0.4 0.2 0.3 2.5 0.5 0.6
|
|---|
| 7791 | 4 H dyz 0.6 0.1 0.0 0.1 0.2 0.2
|
|---|
| 7792 | 4 H dx2y2 0.2 0.0 0.0 0.3 0.0 0.0
|
|---|
| 7793 | 4 H dxy 0.2 0.1 0.0 0.8 0.1 0.3
|
|---|
| 7794 | 5 H s 0.2 1.7 5.4 7.4 1.4 1.9
|
|---|
| 7795 | 5 H pz 0.1 0.4 1.9 2.2 2.5 2.9
|
|---|
| 7796 | 5 H px 0.1 0.8 2.6 0.7 1.6 1.4
|
|---|
| 7797 | 5 H py 0.8 0.0 1.3 0.1 0.1 0.2
|
|---|
| 7798 | 5 H dz2 0.2 0.8 4.7 0.0 0.0 0.0
|
|---|
| 7799 | 5 H dxz 0.4 0.2 0.3 2.5 0.5 0.6
|
|---|
| 7800 | 5 H dyz 0.6 0.1 0.0 0.1 0.2 0.2
|
|---|
| 7801 | 5 H dx2y2 0.2 0.0 0.0 0.3 0.0 0.0
|
|---|
| 7802 | 5 H dxy 0.2 0.1 0.0 0.8 0.1 0.3
|
|---|
| 7803 | 6 C s 0.0 0.1 0.1 0.0 0.4 0.3
|
|---|
| 7804 | 6 C pz 13.1 0.0 0.0 3.2 0.0 0.0
|
|---|
| 7805 | 6 C px 0.0 14.9 1.8 0.0 0.1 0.0
|
|---|
| 7806 | 6 C py 0.0 2.5 1.8 0.0 0.2 0.3
|
|---|
| 7807 | 6 C dz2 0.0 6.2 1.4 0.0 0.9 0.9
|
|---|
| 7808 | 6 C dxz 16.3 0.0 0.0 0.6 0.0 0.0
|
|---|
| 7809 | 6 C dyz 3.0 0.0 0.0 2.7 0.0 0.0
|
|---|
| 7810 | 6 C dx2y2 0.0 0.4 0.2 0.0 1.9 1.9
|
|---|
| 7811 | 6 C dxy 0.0 8.8 3.4 0.0 0.1 0.1
|
|---|
| 7812 | 6 C f0 0.1 0.0 0.0 0.1 0.0 0.0
|
|---|
| 7813 | 6 C f+1 0.0 0.1 0.4 0.0 0.3 0.2
|
|---|
| 7814 | 6 C f-1 0.0 1.4 0.1 0.0 0.3 0.4
|
|---|
| 7815 | 6 C f+2 2.4 0.0 0.0 0.8 0.0 0.0
|
|---|
| 7816 | 6 C f-2 2.0 0.0 0.0 0.6 0.0 0.0
|
|---|
| 7817 | 6 C f+3 0.0 0.1 0.1 0.0 0.5 0.4
|
|---|
| 7818 | 6 C f-3 0.0 0.4 0.4 0.0 0.4 0.4
|
|---|
| 7819 | 7 H s 0.0 9.0 2.4 0.0 0.1 0.0
|
|---|
| 7820 | 7 H pz 0.3 0.0 0.0 0.0 0.0 0.0
|
|---|
| 7821 | 7 H px 0.0 9.4 2.5 0.0 0.2 0.2
|
|---|
| 7822 | 7 H py 0.0 5.7 0.9 0.0 0.2 0.1
|
|---|
| 7823 | 7 H dz2 0.0 2.6 0.4 0.0 0.0 0.0
|
|---|
| 7824 | 7 H dxz 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 7825 | 7 H dx2y2 0.0 0.2 0.3 0.0 0.5 0.4
|
|---|
| 7826 | 7 H dxy 0.0 5.5 1.7 0.0 0.0 0.0
|
|---|
| 7827 | 8 H s 6.1 1.3 0.3 0.1 0.2 0.2
|
|---|
| 7828 | 8 H pz 8.5 1.4 0.5 0.2 0.1 0.0
|
|---|
| 7829 | 8 H px 2.9 1.0 0.4 0.3 0.0 0.1
|
|---|
| 7830 | 8 H py 0.3 0.1 0.1 0.1 0.1 0.2
|
|---|
| 7831 | 8 H dz2 2.1 0.2 0.0 0.0 0.1 0.1
|
|---|
| 7832 | 8 H dxz 2.3 1.1 0.2 0.3 0.0 0.0
|
|---|
| 7833 | 8 H dyz 0.1 0.1 0.0 0.0 0.0 0.1
|
|---|
| 7834 | 8 H dx2y2 0.3 0.2 0.0 0.0 0.0 0.0
|
|---|
| 7835 | 8 H dxy 0.0 0.1 0.0 0.2 0.1 0.1
|
|---|
| 7836 | 9 H s 6.1 1.3 0.3 0.1 0.2 0.2
|
|---|
| 7837 | 9 H pz 8.5 1.4 0.5 0.2 0.1 0.0
|
|---|
| 7838 | 9 H px 2.9 1.0 0.4 0.3 0.0 0.1
|
|---|
| 7839 | 9 H py 0.3 0.1 0.1 0.1 0.1 0.2
|
|---|
| 7840 | 9 H dz2 2.1 0.2 0.0 0.0 0.1 0.1
|
|---|
| 7841 | 9 H dxz 2.3 1.1 0.2 0.3 0.0 0.0
|
|---|
| 7842 | 9 H dyz 0.2 0.1 0.0 0.0 0.0 0.1
|
|---|
| 7843 | 9 H dx2y2 0.3 0.2 0.0 0.0 0.0 0.0
|
|---|
| 7844 | 9 H dxy 0.0 0.1 0.0 0.2 0.1 0.1
|
|---|
| 7845 |
|
|---|
| 7846 | 300 301 302 303 304 305
|
|---|
| 7847 | 7.46333 7.49551 7.60520 7.81520 8.51383 9.00389
|
|---|
| 7848 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 7849 | -------- -------- -------- -------- -------- --------
|
|---|
| 7850 | 0 S s 0.0 0.0 0.3 0.0 1.5 55.6
|
|---|
| 7851 | 0 S px 0.0 0.0 0.0 0.0 1.9 4.6
|
|---|
| 7852 | 0 S py 0.0 0.0 0.1 0.0 3.6 1.7
|
|---|
| 7853 | 0 S dz2 0.0 0.0 0.1 0.0 1.3 22.9
|
|---|
| 7854 | 0 S dxz 32.3 65.3 0.0 0.6 0.0 0.0
|
|---|
| 7855 | 0 S dyz 66.3 32.4 0.0 0.0 0.0 0.0
|
|---|
| 7856 | 0 S dx2y2 0.0 0.0 0.4 0.0 78.8 2.5
|
|---|
| 7857 | 0 S dxy 0.0 0.0 95.9 0.0 0.4 0.1
|
|---|
| 7858 | 0 S f+1 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 7859 | 0 S f-1 0.0 0.0 0.0 0.0 0.2 0.1
|
|---|
| 7860 | 0 S f+2 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 7861 | 0 S f+3 0.0 0.0 0.1 0.0 0.2 0.2
|
|---|
| 7862 | 0 S f-3 0.0 0.0 0.1 0.0 0.4 0.0
|
|---|
| 7863 | 1 H s 0.0 0.0 0.0 0.0 1.1 3.9
|
|---|
| 7864 | 1 H pz 0.1 0.3 0.0 0.0 0.0 0.0
|
|---|
| 7865 | 1 H px 0.0 0.0 0.1 0.0 1.3 2.5
|
|---|
| 7866 | 1 H py 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 7867 | 1 H dz2 0.0 0.0 0.0 0.0 0.2 0.4
|
|---|
| 7868 | 1 H dxz 0.3 0.6 0.0 0.0 0.0 0.0
|
|---|
| 7869 | 1 H dx2y2 0.0 0.0 0.0 0.0 1.0 1.1
|
|---|
| 7870 | 1 H dxy 0.0 0.0 1.0 0.0 0.0 0.0
|
|---|
| 7871 | 2 H s 0.0 0.0 0.0 0.0 3.0 1.4
|
|---|
| 7872 | 2 H pz 0.1 0.1 0.0 0.0 0.0 0.0
|
|---|
| 7873 | 2 H px 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 7874 | 2 H py 0.0 0.0 0.0 0.0 2.9 0.9
|
|---|
| 7875 | 2 H dz2 0.0 0.0 0.0 0.0 0.5 0.2
|
|---|
| 7876 | 2 H dyz 0.4 0.3 0.0 0.0 0.0 0.0
|
|---|
| 7877 | 2 H dx2y2 0.0 0.0 0.0 0.0 1.6 0.4
|
|---|
| 7878 | 2 H dxy 0.0 0.0 0.8 0.0 0.0 0.0
|
|---|
| 7879 | 3 N s 0.0 0.0 0.0 0.0 0.0 0.6
|
|---|
| 7880 | 3 N pz 0.0 0.1 0.0 22.1 0.0 0.0
|
|---|
| 7881 | 3 N dxz 0.0 0.1 0.0 25.9 0.0 0.0
|
|---|
| 7882 | 3 N dyz 0.0 0.0 0.0 4.4 0.0 0.0
|
|---|
| 7883 | 3 N f+2 0.0 0.0 0.0 2.6 0.0 0.0
|
|---|
| 7884 | 3 N f-2 0.0 0.0 0.0 1.5 0.0 0.0
|
|---|
| 7885 | 3 N f-3 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 7886 | 4 H s 0.0 0.1 0.0 6.3 0.0 0.1
|
|---|
| 7887 | 4 H pz 0.0 0.1 0.0 7.9 0.0 0.0
|
|---|
| 7888 | 4 H px 0.0 0.0 0.0 3.2 0.0 0.0
|
|---|
| 7889 | 4 H py 0.0 0.0 0.0 0.6 0.0 0.0
|
|---|
| 7890 | 4 H dz2 0.0 0.0 0.0 0.9 0.0 0.0
|
|---|
| 7891 | 4 H dxz 0.0 0.0 0.0 1.5 0.0 0.0
|
|---|
| 7892 | 4 H dyz 0.0 0.0 0.0 0.4 0.0 0.0
|
|---|
| 7893 | 4 H dxy 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 7894 | 5 H s 0.0 0.1 0.0 6.3 0.0 0.1
|
|---|
| 7895 | 5 H pz 0.0 0.1 0.0 7.9 0.0 0.0
|
|---|
| 7896 | 5 H px 0.0 0.0 0.0 3.2 0.0 0.0
|
|---|
| 7897 | 5 H py 0.0 0.0 0.0 0.6 0.0 0.0
|
|---|
| 7898 | 5 H dz2 0.0 0.0 0.0 0.9 0.0 0.0
|
|---|
| 7899 | 5 H dxz 0.0 0.0 0.0 1.5 0.0 0.0
|
|---|
| 7900 | 5 H dyz 0.0 0.0 0.0 0.4 0.0 0.0
|
|---|
| 7901 | 5 H dxy 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 7902 | 6 C pz 0.0 0.0 0.0 0.3 0.0 0.0
|
|---|
| 7903 | 6 C dyz 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 7904 |
|
|---|
| 7905 | 306 307
|
|---|
| 7906 | 17.00727 18.15695
|
|---|
| 7907 | 0.00000 0.00000
|
|---|
| 7908 | -------- --------
|
|---|
| 7909 | 3 N s 75.2 12.2
|
|---|
| 7910 | 3 N px 1.0 0.4
|
|---|
| 7911 | 3 N py 0.3 0.1
|
|---|
| 7912 | 3 N dz2 0.1 0.2
|
|---|
| 7913 | 3 N dx2y2 0.0 0.3
|
|---|
| 7914 | 3 N dxy 0.2 0.2
|
|---|
| 7915 | 3 N f+1 0.4 0.2
|
|---|
| 7916 | 3 N f-1 0.1 0.1
|
|---|
| 7917 | 4 H s 0.9 0.1
|
|---|
| 7918 | 4 H pz 1.1 0.2
|
|---|
| 7919 | 4 H px 0.5 0.1
|
|---|
| 7920 | 4 H py 0.0 0.1
|
|---|
| 7921 | 4 H dxz 0.2 0.0
|
|---|
| 7922 | 5 H s 0.9 0.1
|
|---|
| 7923 | 5 H pz 1.1 0.2
|
|---|
| 7924 | 5 H px 0.5 0.1
|
|---|
| 7925 | 5 H py 0.0 0.1
|
|---|
| 7926 | 5 H dxz 0.2 0.0
|
|---|
| 7927 | 6 C s 12.7 77.2
|
|---|
| 7928 | 6 C px 0.0 0.1
|
|---|
| 7929 | 6 C py 0.2 0.1
|
|---|
| 7930 | 6 C dz2 0.3 0.1
|
|---|
| 7931 | 6 C dx2y2 0.7 0.1
|
|---|
| 7932 | 6 C dxy 0.1 0.0
|
|---|
| 7933 | 6 C f+1 0.1 0.2
|
|---|
| 7934 | 6 C f-1 0.1 0.0
|
|---|
| 7935 | 6 C f+3 0.1 0.0
|
|---|
| 7936 | 6 C f-3 0.2 0.2
|
|---|
| 7937 | 7 H s 0.4 0.3
|
|---|
| 7938 | 7 H px 0.4 0.6
|
|---|
| 7939 | 7 H py 0.0 0.5
|
|---|
| 7940 | 7 H dxy 0.0 0.2
|
|---|
| 7941 | 8 H s 0.2 0.9
|
|---|
| 7942 | 8 H pz 0.3 0.8
|
|---|
| 7943 | 8 H px 0.1 0.4
|
|---|
| 7944 | 8 H dxz 0.0 0.1
|
|---|
| 7945 | 9 H s 0.2 0.9
|
|---|
| 7946 | 9 H pz 0.3 0.8
|
|---|
| 7947 | 9 H px 0.1 0.4
|
|---|
| 7948 | 9 H dxz 0.0 0.1
|
|---|
| 7949 |
|
|---|
| 7950 |
|
|---|
| 7951 | *****************************
|
|---|
| 7952 | * MAYER POPULATION ANALYSIS *
|
|---|
| 7953 | *****************************
|
|---|
| 7954 |
|
|---|
| 7955 | NA - Mulliken gross atomic population
|
|---|
| 7956 | ZA - Total nuclear charge
|
|---|
| 7957 | QA - Mulliken gross atomic charge
|
|---|
| 7958 | VA - Mayer's total valence
|
|---|
| 7959 | BVA - Mayer's bonded valence
|
|---|
| 7960 | FA - Mayer's free valence
|
|---|
| 7961 |
|
|---|
| 7962 | ATOM NA ZA QA VA BVA FA
|
|---|
| 7963 | 0 S 16.4610 16.0000 -0.4610 1.9608 1.9608 0.0000
|
|---|
| 7964 | 1 H 0.6397 1.0000 0.3603 0.8293 0.8293 0.0000
|
|---|
| 7965 | 2 H 0.9142 1.0000 0.0858 1.1013 1.1013 0.0000
|
|---|
| 7966 | 3 N 7.3927 7.0000 -0.3927 2.9756 2.9756 0.0000
|
|---|
| 7967 | 4 H 0.9071 1.0000 0.0929 1.0874 1.0874 0.0000
|
|---|
| 7968 | 5 H 0.9071 1.0000 0.0929 1.0874 1.0874 0.0000
|
|---|
| 7969 | 6 C 6.8069 6.0000 -0.8069 3.5829 3.5829 0.0000
|
|---|
| 7970 | 7 H 0.6665 1.0000 0.3335 1.0101 1.0101 0.0000
|
|---|
| 7971 | 8 H 0.6524 1.0000 0.3476 0.9771 0.9771 0.0000
|
|---|
| 7972 | 9 H 0.6524 1.0000 0.3476 0.9772 0.9772 0.0000
|
|---|
| 7973 |
|
|---|
| 7974 | Mayer bond orders larger than 0.100000
|
|---|
| 7975 | B( 0-S , 1-H ) : 0.8320 B( 0-S , 2-H ) : 1.1026 B( 3-N , 4-H ) : 1.0428
|
|---|
| 7976 | B( 3-N , 5-H ) : 1.0428 B( 3-N , 6-C ) : 0.8470 B( 6-C , 7-H ) : 0.9008
|
|---|
| 7977 | B( 6-C , 8-H ) : 0.8836 B( 6-C , 9-H ) : 0.8836
|
|---|
| 7978 |
|
|---|
| 7979 | -------
|
|---|
| 7980 | TIMINGS
|
|---|
| 7981 | -------
|
|---|
| 7982 |
|
|---|
| 7983 | Total SCF time: 0 days 0 hours 0 min 15 sec
|
|---|
| 7984 |
|
|---|
| 7985 | Total time .... 15.896 sec
|
|---|
| 7986 | Sum of individual times .... 15.578 sec ( 98.0%)
|
|---|
| 7987 |
|
|---|
| 7988 | Fock matrix formation .... 14.864 sec ( 93.5%)
|
|---|
| 7989 | Diagonalization .... 0.223 sec ( 1.4%)
|
|---|
| 7990 | Density matrix formation .... 0.012 sec ( 0.1%)
|
|---|
| 7991 | Population analysis .... 0.077 sec ( 0.5%)
|
|---|
| 7992 | Initial guess .... 0.046 sec ( 0.3%)
|
|---|
| 7993 | Orbital Transformation .... 0.000 sec ( 0.0%)
|
|---|
| 7994 | Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|---|
| 7995 | DIIS solution .... 0.073 sec ( 0.5%)
|
|---|
| 7996 | SOSCF solution .... 0.243 sec ( 1.5%)
|
|---|
| 7997 |
|
|---|
| 7998 | Maximum memory used throughout the entire SCF-calculation: 234.9 MB
|
|---|
| 7999 |
|
|---|
| 8000 |
|
|---|
| 8001 | ************************************************************
|
|---|
| 8002 | * Program running with 30 parallel MPI-processes *
|
|---|
| 8003 | * working on a common directory *
|
|---|
| 8004 | ************************************************************
|
|---|
| 8005 |
|
|---|
| 8006 |
|
|---|
| 8007 | --------------------------------------------------------------------------------
|
|---|
| 8008 | ORCA-MATRIX DRIVEN CI
|
|---|
| 8009 | --------------------------------------------------------------------------------
|
|---|
| 8010 |
|
|---|
| 8011 | --------------------------------
|
|---|
| 8012 | AUTOMATIC CHOICE OF INCORE LEVEL
|
|---|
| 8013 | --------------------------------
|
|---|
| 8014 |
|
|---|
| 8015 | Memory available ... 6000.00 MB
|
|---|
| 8016 | Memory needed for S+T ... 127.04 MB
|
|---|
| 8017 | Memory needed for J+K ... 254.38 MB
|
|---|
| 8018 | Memory needed for DIIS ... 1778.60 MB
|
|---|
| 8019 | Memory needed for 3-ext ... 2046.81 MB
|
|---|
| 8020 | Memory needed for 4-ext ... 27073.67 MB
|
|---|
| 8021 | Memory needed for triples ... 930.37 MB
|
|---|
| 8022 | -> Final InCoreLevel ... 4
|
|---|
| 8023 | -> check shows that triples correction can be computed
|
|---|
| 8024 |
|
|---|
| 8025 |
|
|---|
| 8026 | Wavefunction type
|
|---|
| 8027 | -----------------
|
|---|
| 8028 | Correlation treatment ... CCSD
|
|---|
| 8029 | Single excitations ... ON
|
|---|
| 8030 | Orbital optimization ... OFF
|
|---|
| 8031 | Calculation of Z vector ... OFF
|
|---|
| 8032 | Calculation of Brueckner orbitals ... OFF
|
|---|
| 8033 | Perturbative triple excitations ... ON
|
|---|
| 8034 | Calculation of F12 correction ... OFF
|
|---|
| 8035 | Frozen core treatment ... chemical core (14 el)
|
|---|
| 8036 | Reference Wavefunction ... RHF
|
|---|
| 8037 | Internal Orbitals: 7 ... 17 ( 11 MO's/ 22 electrons)
|
|---|
| 8038 | Virtual Orbitals: 18 ... 307 (290 MO's )
|
|---|
| 8039 | Number of AO's ... 308
|
|---|
| 8040 | Number of electrons ... 36
|
|---|
| 8041 | Number of correlated electrons ... 22
|
|---|
| 8042 |
|
|---|
| 8043 | Algorithmic settings
|
|---|
| 8044 | --------------------
|
|---|
| 8045 | Integral transformation ... AO direct full transformation
|
|---|
| 8046 | K(C) Formation ... FULL-MO TRAFO
|
|---|
| 8047 | Maximum number of iterations ... 50
|
|---|
| 8048 | Convergence tolerance (max. residuum) ... 1.000e-06
|
|---|
| 8049 | Level shift for amplitude update ... 2.000e-01
|
|---|
| 8050 | Maximum number of DIIS vectors ... 7
|
|---|
| 8051 | DIIS turned on at iteration ... 0
|
|---|
| 8052 | Damping before turning on DIIS ... 0.500
|
|---|
| 8053 | Damping after turning on DIIS ... 0.000
|
|---|
| 8054 | Pair specific amplitude update ... OFF
|
|---|
| 8055 | Natural orbital iterations ... OFF
|
|---|
| 8056 | Perturbative natural orbital generation ... OFF
|
|---|
| 8057 | Printlevel ... 2
|
|---|
| 8058 |
|
|---|
| 8059 | Memory handling:
|
|---|
| 8060 | ----------------
|
|---|
| 8061 | Maximum memory for working arrays ... 6000 MB
|
|---|
| 8062 | Data storage in matrix containers ... UNCOMPRESSED
|
|---|
| 8063 | Data type for integral storage ... DOUBLE
|
|---|
| 8064 | In-Core Storage of quantities:
|
|---|
| 8065 | Amplitudes+Sigma Vector ... YES
|
|---|
| 8066 | J+K operators ... YES
|
|---|
| 8067 | DIIS vectors ... YES
|
|---|
| 8068 | 3-external integrals ... YES
|
|---|
| 8069 | 4-external integrals ... NO
|
|---|
| 8070 |
|
|---|
| 8071 |
|
|---|
| 8072 | Initializing the integral package ... done
|
|---|
| 8073 | Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1
|
|---|
| 8074 |
|
|---|
| 8075 | --------------------------
|
|---|
| 8076 | CLOSED-SHELL FOCK OPERATOR
|
|---|
| 8077 | --------------------------
|
|---|
| 8078 |
|
|---|
| 8079 | Restoring SHARK [2] ... SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 8080 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 8081 | -> Initialize Partial General Contraction ... ok
|
|---|
| 8082 | -> Checking for pre-screening matrix
|
|---|
| 8083 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 8084 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 8085 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 8086 | -> Pre-screening check done
|
|---|
| 8087 | -> done initializing partial contraction
|
|---|
| 8088 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 8089 | -> Pre-screening successfully read from disk
|
|---|
| 8090 | -> Pre-screening set to shark
|
|---|
| 8091 | -> Redoing Shell Pair Data ... ok
|
|---|
| 8092 | ----------------------
|
|---|
| 8093 | SHARK INTEGRAL PACKAGE
|
|---|
| 8094 | ----------------------
|
|---|
| 8095 |
|
|---|
| 8096 | Number of atoms ... 10
|
|---|
| 8097 | Number of basis functions ... 345
|
|---|
| 8098 | Number of shells ... 135
|
|---|
| 8099 | Maximum angular momentum ... 3
|
|---|
| 8100 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 8101 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 8102 | Printlevel ... 2
|
|---|
| 8103 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 8104 | Coulomb Range Separation ... NOT USED
|
|---|
| 8105 | Exchange Range Separation ... NOT USED
|
|---|
| 8106 | Finite Nucleus Model ... NOT USED
|
|---|
| 8107 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 8108 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 8109 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 8110 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 8111 | Integral threshold ... 1.000000e-12
|
|---|
| 8112 | Primitive cut-off ... 1.000000e-14
|
|---|
| 8113 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 8114 |
|
|---|
| 8115 | ok
|
|---|
| 8116 | -> L=0 0 1 3: 0.025 sec done= 12580 (= 90.5%) skipped= 1315
|
|---|
| 8117 | -> L=0 1 0 3: 0.041 sec done= 24046 (= 85.9%) skipped= 3960
|
|---|
| 8118 | -> L=0 1 1 3: 0.035 sec done= 15353 (= 90.3%) skipped= 1647
|
|---|
| 8119 | -> L=0 1 2 2: 0.049 sec done= 19887 (= 91.0%) skipped= 1972
|
|---|
| 8120 | -> L=0 1 3 3: 0.007 sec done= 1510 (= 93.6%) skipped= 103
|
|---|
| 8121 | -> L=0 2 0 3: 0.036 sec done= 15014 (= 84.9%) skipped= 2667
|
|---|
| 8122 | -> L=0 2 1 3: 0.036 sec done= 9726 (= 90.4%) skipped= 1037
|
|---|
| 8123 | -> L=0 2 2 2: 0.050 sec done= 12505 (= 90.3%) skipped= 1346
|
|---|
| 8124 | -> L=0 3 0 3: 0.006 sec done= 1823 (= 80.3%) skipped= 447
|
|---|
| 8125 | -> L=0 3 1 1: 0.024 sec done= 8010 (= 86.8%) skipped= 1215
|
|---|
| 8126 | -> L=0 3 1 2: 0.038 sec done= 9634 (= 86.3%) skipped= 1532
|
|---|
| 8127 | -> L=0 3 1 3: 0.013 sec done= 2466 (= 86.2%) skipped= 396
|
|---|
| 8128 | -> L=0 3 2 2: 0.019 sec done= 3169 (= 86.2%) skipped= 509
|
|---|
| 8129 | -> L=1 1 1 2: 0.061 sec done= 20001 (= 93.3%) skipped= 1436
|
|---|
| 8130 | -> L=1 1 1 3: 0.021 sec done= 5122 (= 93.0%) skipped= 386
|
|---|
| 8131 | -> L=1 1 2 2: 0.031 sec done= 6635 (= 93.8%) skipped= 439
|
|---|
| 8132 | -> L=1 2 1 2: 0.060 sec done= 11595 (= 90.3%) skipped= 1241
|
|---|
| 8133 | -> L=1 2 1 3: 0.045 sec done= 6085 (= 91.7%) skipped= 553
|
|---|
| 8134 | -> L=1 2 2 2: 0.065 sec done= 7828 (= 91.9%) skipped= 690
|
|---|
| 8135 | -> L=1 3 1 3: 0.009 sec done= 806 (= 95.0%) skipped= 42
|
|---|
| 8136 | -> L=1 3 2 2: 0.027 sec done= 2176 (= 95.0%) skipped= 114
|
|---|
| 8137 | -> L=2 2 2 2: 0.021 sec done= 1328 (= 97.6%) skipped= 32
|
|---|
| 8138 | ->Total LIBINT loop time = 0.730 sec
|
|---|
| 8139 | -> L=0 0 0 0: 0.017 sec done= 51329 (= 89.8%) skipped= 5842
|
|---|
| 8140 | -> L=1 0 0 0: 0.046 sec done= 126712 (= 89.9%) skipped= 14279
|
|---|
| 8141 | -> L=1 0 1 0: 0.047 sec done= 76790 (= 89.3%) skipped= 9188
|
|---|
| 8142 | -> L=1 1 0 0: 0.022 sec done= 41522 (= 91.2%) skipped= 4030
|
|---|
| 8143 | -> L=1 1 1 0: 0.062 sec done= 50953 (= 91.1%) skipped= 4987
|
|---|
| 8144 | -> L=1 1 1 1: 0.014 sec done= 8092 (= 92.4%) skipped= 664
|
|---|
| 8145 | -> L=2 0 0 0: 0.037 sec done= 79755 (= 89.6%) skipped= 9233
|
|---|
| 8146 | -> L=2 0 1 0: 0.102 sec done= 97272 (= 89.0%) skipped= 12021
|
|---|
| 8147 | -> L=2 0 1 1: 0.046 sec done= 31354 (= 90.4%) skipped= 3313
|
|---|
| 8148 | -> L=2 0 2 0: 0.037 sec done= 29940 (= 88.0%) skipped= 4096
|
|---|
| 8149 | -> L=2 1 0 0: 0.032 sec done= 49442 (= 90.0%) skipped= 5488
|
|---|
| 8150 | -> L=2 1 1 0: 0.098 sec done= 60513 (= 89.7%) skipped= 6973
|
|---|
| 8151 | -> L=2 1 2 0: 0.092 sec done= 37894 (= 89.3%) skipped= 4549
|
|---|
| 8152 | -> L=2 2 0 0: 0.019 sec done= 17260 (= 92.7%) skipped= 1368
|
|---|
| 8153 | -> L=3 0 0 0: 0.011 sec done= 20366 (= 86.0%) skipped= 3326
|
|---|
| 8154 | -> L=3 2 0 0: 0.022 sec done= 8706 (= 93.2%) skipped= 638
|
|---|
| 8155 | -> L=3 2 1 0: 0.052 sec done= 10638 (= 92.7%) skipped= 841
|
|---|
| 8156 | -> L=3 2 1 1: 0.028 sec done= 3396 (= 93.9%) skipped= 220
|
|---|
| 8157 | -> L=3 2 2 0: 0.050 sec done= 6720 (= 93.4%) skipped= 476
|
|---|
| 8158 | -> L=3 2 2 1: 0.060 sec done= 4161 (= 95.4%) skipped= 200
|
|---|
| 8159 | -> L=3 2 2 2: 0.033 sec done= 1384 (= 96.5%) skipped= 50
|
|---|
| 8160 | -> L=3 2 3 0: 0.018 sec done= 1665 (= 89.2%) skipped= 202
|
|---|
| 8161 | -> L=3 2 3 1: 0.025 sec done= 1070 (= 95.5%) skipped= 50
|
|---|
| 8162 | -> L=3 2 3 2: 0.007 sec done= 305 (=100.0%) skipped= 0
|
|---|
| 8163 | -> L=3 3 0 0: 0.009 sec done= 1770 (= 94.0%) skipped= 113
|
|---|
| 8164 | -> L=3 3 1 1: 0.008 sec done= 693 (= 95.5%) skipped= 33
|
|---|
| 8165 | -> L=3 3 2 0: 0.015 sec done= 1392 (= 96.4%) skipped= 52
|
|---|
| 8166 | -> L=3 3 2 1: 0.018 sec done= 855 (= 97.8%) skipped= 19
|
|---|
| 8167 | -> L=3 3 2 2: 0.010 sec done= 282 (= 97.9%) skipped= 6
|
|---|
| 8168 | -> L=3 3 3 0: 0.006 sec done= 347 (= 92.0%) skipped= 30
|
|---|
| 8169 | -> L=3 3 3 1: 0.008 sec done= 219 (= 96.9%) skipped= 7
|
|---|
| 8170 | -> L=3 3 3 2: 0.005 sec done= 139 (= 96.5%) skipped= 5
|
|---|
| 8171 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 8172 | ->Total SHARK integral loop time = 1.058 sec
|
|---|
| 8173 | Recanonicalizing the internal orbitals
|
|---|
| 8174 | Recanonicalizing the virtual orbitals
|
|---|
| 8175 | Time needed for Fock operator ... 1.956 sec
|
|---|
| 8176 | Reference energy ... -493.972381610
|
|---|
| 8177 |
|
|---|
| 8178 | ------------------------------
|
|---|
| 8179 | PARTIAL COULOMB TRANSFORMATION
|
|---|
| 8180 | ------------------------------
|
|---|
| 8181 |
|
|---|
| 8182 | Transformation type ... one-operator
|
|---|
| 8183 | Dimension of the basis ... 308
|
|---|
| 8184 | Number of internal MOs ... 301 (7-307)
|
|---|
| 8185 | Pair cutoff ... 0.000e+00 Eh
|
|---|
| 8186 | Number of AO pairs included in the trafo ... 47586
|
|---|
| 8187 | Total Number of distinct AO pairs ... 47586
|
|---|
| 8188 | Memory devoted for trafo ... 6000.0 MB
|
|---|
| 8189 | Max. Number of MO pairs treated together ... 16526
|
|---|
| 8190 | Max. Number of MOs treated per batch ... 53
|
|---|
| 8191 | Number Format for Storage ... Double (8 Byte)
|
|---|
| 8192 | AO-integral source ... DIRECT
|
|---|
| 8193 | Integral package used ... LIBINT
|
|---|
| 8194 |
|
|---|
| 8195 | Starting integral evaluation:
|
|---|
| 8196 | <ss|**>: 5642082 b 0 skpd 0.521 s ( 0.000 ms/b)
|
|---|
| 8197 | <sp|**>: 8486199 b 0 skpd 0.986 s ( 0.000 ms/b)
|
|---|
| 8198 | <sd|**>: <sf|**>: 5959377 b 0 skpd 0.964 s ( 0.000 ms/b)
|
|---|
| 8199 | 1517247 b 0 skpd 0.414 s ( 0.000 ms/b)
|
|---|
| 8200 | <pp|**>: 3357558 b 0 skpd 0.900 s ( 0.000 ms/b)
|
|---|
| 8201 | <pd|**>: 4563279 b 0 skpd 1.840 s ( 0.000 ms/b)
|
|---|
| 8202 | <pf|**>: 1165338 b 0 skpd 0.748 s ( 0.001 ms/b)
|
|---|
| 8203 | <dd|**>: 1644165 b 0 skpd 1.113 s ( 0.001 ms/b)
|
|---|
| 8204 | <df|**>: 824967 b 0 skpd 0.863 s ( 0.001 ms/b)
|
|---|
| 8205 | <ff|**>: 121149 b 0 skpd 0.231 s ( 0.002 ms/b)
|
|---|
| 8206 | Closing buffer AOJ (15.72 GB; CompressionRatio= 1.00)
|
|---|
| 8207 | Collecting buffer AOJ
|
|---|
| 8208 | ... done with AO integral generation
|
|---|
| 8209 | Number of MO pairs included in the trafo ... 45451
|
|---|
| 8210 | ... Now sorting integrals
|
|---|
| 8211 | IBATCH = 1 of 1
|
|---|
| 8212 | Closing buffer JAO (16.11 GB; CompressionRatio= 1.00)
|
|---|
| 8213 | Collecting buffer JAO
|
|---|
| 8214 | TOTAL TIME for half transformation ... 21.031 sec
|
|---|
| 8215 | AO-integral generation ... 3.370 sec
|
|---|
| 8216 | Half transformation ... 5.233 sec
|
|---|
| 8217 | J-integral sorting ... 11.122 sec
|
|---|
| 8218 |
|
|---|
| 8219 | -------------------------- SECOND HALF TRANSFORMATION --------------------------
|
|---|
| 8220 | Formation of (pq|rs) ... ok ( 7.412 sec)
|
|---|
| 8221 | Integral sorting ... ok ( 89.347 sec)
|
|---|
| 8222 |
|
|---|
| 8223 | ------------------
|
|---|
| 8224 | CLOSED SHELL GUESS
|
|---|
| 8225 | ------------------
|
|---|
| 8226 |
|
|---|
| 8227 | Initial guess performed in 0.315 sec
|
|---|
| 8228 | E(0) ... -493.972381610
|
|---|
| 8229 | E(MP2) ... -0.613555320
|
|---|
| 8230 | Initial E(tot) ... -494.585936930
|
|---|
| 8231 | <T|T> ... 0.200801510
|
|---|
| 8232 | Number of pairs included ... 66
|
|---|
| 8233 | Total number of pairs ... 66
|
|---|
| 8234 |
|
|---|
| 8235 | ------------------------------------------------
|
|---|
| 8236 | RHF COUPLED CLUSTER ITERATIONS
|
|---|
| 8237 | ------------------------------------------------
|
|---|
| 8238 |
|
|---|
| 8239 | Number of amplitudes to be optimized ... 5553790
|
|---|
| 8240 |
|
|---|
| 8241 | Iter E(tot) E(Corr) Delta-E Residual Time
|
|---|
| 8242 | 0 -494.585936930 -0.613555320 0.000000000 0.008503471 7.27
|
|---|
| 8243 | *** Turning on DIIS ***
|
|---|
| 8244 | 1 -494.612158215 -0.639776605 -0.026221285 0.001410093 8.02
|
|---|
| 8245 | 2 -494.627609719 -0.655228110 -0.015451504 0.000801665 8.35
|
|---|
| 8246 | 3 -494.630891617 -0.658510007 -0.003281898 0.000331192 8.61
|
|---|
| 8247 | 4 -494.631441904 -0.659060295 -0.000550287 0.000157201 9.21
|
|---|
| 8248 | 5 -494.631517222 -0.659135613 -0.000075318 0.000077816 9.49
|
|---|
| 8249 | 6 -494.631532449 -0.659150839 -0.000015227 0.000038645 9.86
|
|---|
| 8250 | 7 -494.631534475 -0.659152865 -0.000002026 0.000016639 10.36
|
|---|
| 8251 | 8 -494.631534702 -0.659153092 -0.000000227 0.000006671 10.30
|
|---|
| 8252 | 9 -494.631534625 -0.659153015 0.000000078 0.000003176 10.29
|
|---|
| 8253 | 10 -494.631534649 -0.659153040 -0.000000025 0.000001641 10.27
|
|---|
| 8254 | 11 -494.631534650 -0.659153041 -0.000000001 0.000000767 10.17
|
|---|
| 8255 | --- The Coupled-Cluster iterations have converged ---
|
|---|
| 8256 |
|
|---|
| 8257 | ----------------------
|
|---|
| 8258 | COUPLED CLUSTER ENERGY
|
|---|
| 8259 | ----------------------
|
|---|
| 8260 |
|
|---|
| 8261 | E(0) ... -493.972381610
|
|---|
| 8262 | E(CORR) ... -0.659153041
|
|---|
| 8263 | E(TOT) ... -494.631534650
|
|---|
| 8264 | Singles Norm <S|S>**1/2 ... 0.044711720
|
|---|
| 8265 | T1 diagnostic ... 0.009532571
|
|---|
| 8266 |
|
|---|
| 8267 | ------------------
|
|---|
| 8268 | LARGEST AMPLITUDES
|
|---|
| 8269 | ------------------
|
|---|
| 8270 | 17-> 84 17-> 84 0.015899
|
|---|
| 8271 | 17-> 41 17-> 41 0.013558
|
|---|
| 8272 | 15-> 35 15-> 35 0.013328
|
|---|
| 8273 | 17-> 86 17-> 86 0.012914
|
|---|
| 8274 | 15-> 36 15-> 36 0.011792
|
|---|
| 8275 | 15-> 41 15-> 41 0.011311
|
|---|
| 8276 | 17-> 81 17-> 81 0.011117
|
|---|
| 8277 | 10-> 66 10-> 66 0.011038
|
|---|
| 8278 | 12-> 72 12-> 72 0.010799
|
|---|
| 8279 | 15-> 38 15-> 38 0.010726
|
|---|
| 8280 | 15-> 35 15-> 38 0.009869
|
|---|
| 8281 | 15-> 38 15-> 35 0.009869
|
|---|
| 8282 | 17-> 47 17-> 47 0.009680
|
|---|
| 8283 | 15-> 38 15-> 36 0.009268
|
|---|
| 8284 | 15-> 36 15-> 38 0.009268
|
|---|
| 8285 | 17-> 39 17-> 39 0.009241
|
|---|
| 8286 |
|
|---|
| 8287 |
|
|---|
| 8288 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|---|
| 8289 | ! Warning: Densities are linearized densities ! !
|
|---|
| 8290 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|---|
| 8291 |
|
|---|
| 8292 | Trace of internal density part = -0.492605175
|
|---|
| 8293 | Trace of external density part = 0.492605175
|
|---|
| 8294 | ----------------------
|
|---|
| 8295 | RHF TRIPLES CORRECTION (Algorithm 1)
|
|---|
| 8296 | ----------------------
|
|---|
| 8297 |
|
|---|
| 8298 | Multiplier for the singles contribution ... 1.000000000
|
|---|
| 8299 |
|
|---|
| 8300 | 10% done
|
|---|
| 8301 | 20% done
|
|---|
| 8302 | 30% done
|
|---|
| 8303 | 40% done
|
|---|
| 8304 | 50% done
|
|---|
| 8305 | 60% done
|
|---|
| 8306 | 70% done
|
|---|
| 8307 |
|
|---|
| 8308 | Triples Correction (T) ... -0.025391061
|
|---|
| 8309 | Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015))
|
|---|
| 8310 | E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD)
|
|---|
| 8311 | f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000
|
|---|
| 8312 | Scaled triples correction (T) ... -0.025391061
|
|---|
| 8313 |
|
|---|
| 8314 | Final correlation energy ... -0.684544102
|
|---|
| 8315 | E(CCSD) ... -494.631534650
|
|---|
| 8316 | E(CCSD(T)) ... -494.656925712
|
|---|
| 8317 |
|
|---|
| 8318 | NORM = 1.248301725 sqrt= 1.117274239
|
|---|
| 8319 | W(HF) = 0.801088374
|
|---|
| 8320 | ------------------------------------------------------------------------------
|
|---|
| 8321 | ORCA POPULATION ANALYSIS
|
|---|
| 8322 | ------------------------------------------------------------------------------
|
|---|
| 8323 | Input electron density ... ma.h2s-opt-freq-ccsdt-tz-mo2.mdcip
|
|---|
| 8324 | BaseName (.gbw .S,...) ... ma.h2s-opt-freq-ccsdt-tz-mo2
|
|---|
| 8325 |
|
|---|
| 8326 | ********************************
|
|---|
| 8327 | * MULLIKEN POPULATION ANALYSIS *
|
|---|
| 8328 | ********************************
|
|---|
| 8329 |
|
|---|
| 8330 | -----------------------
|
|---|
| 8331 | MULLIKEN ATOMIC CHARGES
|
|---|
| 8332 | -----------------------
|
|---|
| 8333 | 0 S : -0.478745
|
|---|
| 8334 | 1 H : 0.339018
|
|---|
| 8335 | 2 H : 0.112628
|
|---|
| 8336 | 3 N : -0.364663
|
|---|
| 8337 | 4 H : 0.100768
|
|---|
| 8338 | 5 H : 0.100763
|
|---|
| 8339 | 6 C : -0.860724
|
|---|
| 8340 | 7 H : 0.330415
|
|---|
| 8341 | 8 H : 0.360280
|
|---|
| 8342 | 9 H : 0.360259
|
|---|
| 8343 | Sum of atomic charges: 0.0000000
|
|---|
| 8344 |
|
|---|
| 8345 | --------------------------------
|
|---|
| 8346 | MULLIKEN REDUCED ORBITAL CHARGES
|
|---|
| 8347 | --------------------------------
|
|---|
| 8348 | 0 S s : 5.819093 s : 5.819093
|
|---|
| 8349 | pz : 3.886891 p : 10.438153
|
|---|
| 8350 | px : 3.322158
|
|---|
| 8351 | py : 3.229104
|
|---|
| 8352 | dz2 : 0.038535 d : 0.201718
|
|---|
| 8353 | dxz : 0.021935
|
|---|
| 8354 | dyz : 0.021118
|
|---|
| 8355 | dx2y2 : 0.102007
|
|---|
| 8356 | dxy : 0.018123
|
|---|
| 8357 | f0 : 0.002439 f : 0.019780
|
|---|
| 8358 | f+1 : 0.003825
|
|---|
| 8359 | f-1 : 0.003876
|
|---|
| 8360 | f+2 : 0.001790
|
|---|
| 8361 | f-2 : 0.001599
|
|---|
| 8362 | f+3 : 0.003286
|
|---|
| 8363 | f-3 : 0.002965
|
|---|
| 8364 | 1 H s : 0.627634 s : 0.627634
|
|---|
| 8365 | pz : 0.018152 p : 0.019210
|
|---|
| 8366 | px : -0.001520
|
|---|
| 8367 | py : 0.002578
|
|---|
| 8368 | dz2 : 0.001569 d : 0.014138
|
|---|
| 8369 | dxz : 0.004890
|
|---|
| 8370 | dyz : 0.000302
|
|---|
| 8371 | dx2y2 : 0.005268
|
|---|
| 8372 | dxy : 0.002108
|
|---|
| 8373 | 2 H s : 0.804246 s : 0.804246
|
|---|
| 8374 | pz : 0.036659 p : 0.077102
|
|---|
| 8375 | px : 0.011969
|
|---|
| 8376 | py : 0.028474
|
|---|
| 8377 | dz2 : 0.000042 d : 0.006023
|
|---|
| 8378 | dxz : 0.000244
|
|---|
| 8379 | dyz : 0.003377
|
|---|
| 8380 | dx2y2 : 0.001604
|
|---|
| 8381 | dxy : 0.000757
|
|---|
| 8382 | 3 N s : 3.573066 s : 3.573066
|
|---|
| 8383 | pz : 1.078546 p : 3.709284
|
|---|
| 8384 | px : 1.404403
|
|---|
| 8385 | py : 1.226335
|
|---|
| 8386 | dz2 : 0.013336 d : 0.074649
|
|---|
| 8387 | dxz : 0.018539
|
|---|
| 8388 | dyz : 0.008328
|
|---|
| 8389 | dx2y2 : 0.025799
|
|---|
| 8390 | dxy : 0.008646
|
|---|
| 8391 | f0 : 0.000516 f : 0.007664
|
|---|
| 8392 | f+1 : 0.001137
|
|---|
| 8393 | f-1 : 0.000811
|
|---|
| 8394 | f+2 : 0.001776
|
|---|
| 8395 | f-2 : 0.000487
|
|---|
| 8396 | f+3 : 0.001641
|
|---|
| 8397 | f-3 : 0.001295
|
|---|
| 8398 | 4 H s : 0.784430 s : 0.784430
|
|---|
| 8399 | pz : 0.011326 p : 0.097522
|
|---|
| 8400 | px : 0.046511
|
|---|
| 8401 | py : 0.039686
|
|---|
| 8402 | dz2 : 0.003503 d : 0.017280
|
|---|
| 8403 | dxz : 0.003288
|
|---|
| 8404 | dyz : 0.005131
|
|---|
| 8405 | dx2y2 : 0.002520
|
|---|
| 8406 | dxy : 0.002837
|
|---|
| 8407 | 5 H s : 0.784424 s : 0.784424
|
|---|
| 8408 | pz : 0.011336 p : 0.097531
|
|---|
| 8409 | px : 0.046511
|
|---|
| 8410 | py : 0.039684
|
|---|
| 8411 | dz2 : 0.003505 d : 0.017281
|
|---|
| 8412 | dxz : 0.003285
|
|---|
| 8413 | dyz : 0.005135
|
|---|
| 8414 | dx2y2 : 0.002518
|
|---|
| 8415 | dxy : 0.002839
|
|---|
| 8416 | 6 C s : 3.267364 s : 3.267364
|
|---|
| 8417 | pz : 1.276026 p : 3.369349
|
|---|
| 8418 | px : 1.242767
|
|---|
| 8419 | py : 0.850557
|
|---|
| 8420 | dz2 : 0.042359 d : 0.206002
|
|---|
| 8421 | dxz : 0.056708
|
|---|
| 8422 | dyz : 0.009782
|
|---|
| 8423 | dx2y2 : 0.020735
|
|---|
| 8424 | dxy : 0.076417
|
|---|
| 8425 | f0 : 0.001268 f : 0.018010
|
|---|
| 8426 | f+1 : 0.003164
|
|---|
| 8427 | f-1 : 0.001752
|
|---|
| 8428 | f+2 : 0.004044
|
|---|
| 8429 | f-2 : 0.001345
|
|---|
| 8430 | f+3 : 0.001357
|
|---|
| 8431 | f-3 : 0.005081
|
|---|
| 8432 | 7 H s : 0.606138 s : 0.606138
|
|---|
| 8433 | pz : 0.017896 p : 0.059733
|
|---|
| 8434 | px : 0.026811
|
|---|
| 8435 | py : 0.015025
|
|---|
| 8436 | dz2 : -0.000719 d : 0.003714
|
|---|
| 8437 | dxz : 0.002597
|
|---|
| 8438 | dyz : 0.001209
|
|---|
| 8439 | dx2y2 : 0.001078
|
|---|
| 8440 | dxy : -0.000450
|
|---|
| 8441 | 8 H s : 0.591826 s : 0.591826
|
|---|
| 8442 | pz : 0.015881 p : 0.044893
|
|---|
| 8443 | px : 0.017790
|
|---|
| 8444 | py : 0.011222
|
|---|
| 8445 | dz2 : 0.001552 d : 0.003001
|
|---|
| 8446 | dxz : -0.000586
|
|---|
| 8447 | dyz : 0.000504
|
|---|
| 8448 | dx2y2 : 0.000476
|
|---|
| 8449 | dxy : 0.001055
|
|---|
| 8450 | 9 H s : 0.591834 s : 0.591834
|
|---|
| 8451 | pz : 0.015882 p : 0.044905
|
|---|
| 8452 | px : 0.017792
|
|---|
| 8453 | py : 0.011231
|
|---|
| 8454 | dz2 : 0.001552 d : 0.003001
|
|---|
| 8455 | dxz : -0.000583
|
|---|
| 8456 | dyz : 0.000504
|
|---|
| 8457 | dx2y2 : 0.000476
|
|---|
| 8458 | dxy : 0.001053
|
|---|
| 8459 |
|
|---|
| 8460 | ------------------------
|
|---|
| 8461 | MULLIKEN OVERLAP CHARGES
|
|---|
| 8462 | ------------------------
|
|---|
| 8463 | B( 0-S , 1-H ) : -0.0633 B( 0-S , 2-H ) : 0.4499 B( 1-H , 2-H ) : -0.2510
|
|---|
| 8464 | B( 3-N , 4-H ) : 0.4014 B( 3-N , 5-H ) : 0.4014 B( 3-N , 6-C ) : -0.2649
|
|---|
| 8465 | B( 4-H , 5-H ) : -0.1088 B( 6-C , 7-H ) : 0.2908 B( 6-C , 8-H ) : 0.2231
|
|---|
| 8466 | B( 6-C , 9-H ) : 0.2232 B( 7-H , 8-H ) : -0.0901 B( 7-H , 9-H ) : -0.0902
|
|---|
| 8467 |
|
|---|
| 8468 |
|
|---|
| 8469 |
|
|---|
| 8470 | *******************************
|
|---|
| 8471 | * LOEWDIN POPULATION ANALYSIS *
|
|---|
| 8472 | *******************************
|
|---|
| 8473 |
|
|---|
| 8474 | ----------------------
|
|---|
| 8475 | LOEWDIN ATOMIC CHARGES
|
|---|
| 8476 | ----------------------
|
|---|
| 8477 | 0 S : 1.323252
|
|---|
| 8478 | 1 H : -0.725673
|
|---|
| 8479 | 2 H : -0.645176
|
|---|
| 8480 | 3 N : 0.782835
|
|---|
| 8481 | 4 H : -0.311234
|
|---|
| 8482 | 5 H : -0.311227
|
|---|
| 8483 | 6 C : 0.417792
|
|---|
| 8484 | 7 H : -0.171595
|
|---|
| 8485 | 8 H : -0.179490
|
|---|
| 8486 | 9 H : -0.179484
|
|---|
| 8487 |
|
|---|
| 8488 | -------------------------------
|
|---|
| 8489 | LOEWDIN REDUCED ORBITAL CHARGES
|
|---|
| 8490 | -------------------------------
|
|---|
| 8491 | 0 S s : 4.996575 s : 4.996575
|
|---|
| 8492 | pz : 3.336083 p : 9.376735
|
|---|
| 8493 | px : 3.029268
|
|---|
| 8494 | py : 3.011383
|
|---|
| 8495 | dz2 : 0.052512 d : 0.251348
|
|---|
| 8496 | dxz : 0.021376
|
|---|
| 8497 | dyz : 0.020612
|
|---|
| 8498 | dx2y2 : 0.131459
|
|---|
| 8499 | dxy : 0.025389
|
|---|
| 8500 | f0 : 0.002247 f : 0.052091
|
|---|
| 8501 | f+1 : 0.007686
|
|---|
| 8502 | f-1 : 0.008200
|
|---|
| 8503 | f+2 : 0.002006
|
|---|
| 8504 | f-2 : 0.001573
|
|---|
| 8505 | f+3 : 0.014089
|
|---|
| 8506 | f-3 : 0.016290
|
|---|
| 8507 | 1 H s : 0.709503 s : 0.709503
|
|---|
| 8508 | pz : 0.173623 p : 0.622663
|
|---|
| 8509 | px : 0.325125
|
|---|
| 8510 | py : 0.123914
|
|---|
| 8511 | dz2 : 0.037509 d : 0.393507
|
|---|
| 8512 | dxz : 0.134230
|
|---|
| 8513 | dyz : 0.001363
|
|---|
| 8514 | dx2y2 : 0.096673
|
|---|
| 8515 | dxy : 0.123732
|
|---|
| 8516 | 2 H s : 0.782904 s : 0.782904
|
|---|
| 8517 | pz : 0.185207 p : 0.550067
|
|---|
| 8518 | px : 0.122278
|
|---|
| 8519 | py : 0.242582
|
|---|
| 8520 | dz2 : 0.025825 d : 0.312204
|
|---|
| 8521 | dxz : 0.000841
|
|---|
| 8522 | dyz : 0.116511
|
|---|
| 8523 | dx2y2 : 0.068837
|
|---|
| 8524 | dxy : 0.100190
|
|---|
| 8525 | 3 N s : 2.674606 s : 2.674606
|
|---|
| 8526 | pz : 0.947448 p : 2.963916
|
|---|
| 8527 | px : 1.061909
|
|---|
| 8528 | py : 0.954559
|
|---|
| 8529 | dz2 : 0.056862 d : 0.450261
|
|---|
| 8530 | dxz : 0.089544
|
|---|
| 8531 | dyz : 0.101132
|
|---|
| 8532 | dx2y2 : 0.098801
|
|---|
| 8533 | dxy : 0.103921
|
|---|
| 8534 | f0 : 0.015590 f : 0.128383
|
|---|
| 8535 | f+1 : 0.015215
|
|---|
| 8536 | f-1 : 0.010815
|
|---|
| 8537 | f+2 : 0.022929
|
|---|
| 8538 | f-2 : 0.012707
|
|---|
| 8539 | f+3 : 0.031296
|
|---|
| 8540 | f-3 : 0.019832
|
|---|
| 8541 | 4 H s : 0.596776 s : 0.596776
|
|---|
| 8542 | pz : 0.158322 p : 0.428160
|
|---|
| 8543 | px : 0.157786
|
|---|
| 8544 | py : 0.112051
|
|---|
| 8545 | dz2 : 0.094934 d : 0.286299
|
|---|
| 8546 | dxz : 0.068755
|
|---|
| 8547 | dyz : 0.053305
|
|---|
| 8548 | dx2y2 : 0.034769
|
|---|
| 8549 | dxy : 0.034535
|
|---|
| 8550 | 5 H s : 0.596783 s : 0.596783
|
|---|
| 8551 | pz : 0.158313 p : 0.428154
|
|---|
| 8552 | px : 0.157813
|
|---|
| 8553 | py : 0.112028
|
|---|
| 8554 | dz2 : 0.094927 d : 0.286290
|
|---|
| 8555 | dxz : 0.068746
|
|---|
| 8556 | dyz : 0.053318
|
|---|
| 8557 | dx2y2 : 0.034757
|
|---|
| 8558 | dxy : 0.034541
|
|---|
| 8559 | 6 C s : 2.455255 s : 2.455255
|
|---|
| 8560 | pz : 0.784230 p : 2.229400
|
|---|
| 8561 | px : 0.776247
|
|---|
| 8562 | py : 0.668923
|
|---|
| 8563 | dz2 : 0.095118 d : 0.647828
|
|---|
| 8564 | dxz : 0.104857
|
|---|
| 8565 | dyz : 0.107705
|
|---|
| 8566 | dx2y2 : 0.128799
|
|---|
| 8567 | dxy : 0.211349
|
|---|
| 8568 | f0 : 0.027452 f : 0.249726
|
|---|
| 8569 | f+1 : 0.021512
|
|---|
| 8570 | f-1 : 0.022915
|
|---|
| 8571 | f+2 : 0.041006
|
|---|
| 8572 | f-2 : 0.019761
|
|---|
| 8573 | f+3 : 0.050764
|
|---|
| 8574 | f-3 : 0.066316
|
|---|
| 8575 | 7 H s : 0.649214 s : 0.649214
|
|---|
| 8576 | pz : 0.089211 p : 0.310057
|
|---|
| 8577 | px : 0.130533
|
|---|
| 8578 | py : 0.090313
|
|---|
| 8579 | dz2 : 0.015233 d : 0.212324
|
|---|
| 8580 | dxz : 0.067686
|
|---|
| 8581 | dyz : 0.019161
|
|---|
| 8582 | dx2y2 : 0.071282
|
|---|
| 8583 | dxy : 0.038962
|
|---|
| 8584 | 8 H s : 0.638756 s : 0.638756
|
|---|
| 8585 | pz : 0.133160 p : 0.316290
|
|---|
| 8586 | px : 0.109680
|
|---|
| 8587 | py : 0.073450
|
|---|
| 8588 | dz2 : 0.077890 d : 0.224444
|
|---|
| 8589 | dxz : 0.049474
|
|---|
| 8590 | dyz : 0.036674
|
|---|
| 8591 | dx2y2 : 0.028483
|
|---|
| 8592 | dxy : 0.031924
|
|---|
| 8593 | 9 H s : 0.638759 s : 0.638759
|
|---|
| 8594 | pz : 0.133158 p : 0.316283
|
|---|
| 8595 | px : 0.109664
|
|---|
| 8596 | py : 0.073461
|
|---|
| 8597 | dz2 : 0.077886 d : 0.224441
|
|---|
| 8598 | dxz : 0.049491
|
|---|
| 8599 | dyz : 0.036655
|
|---|
| 8600 | dx2y2 : 0.028501
|
|---|
| 8601 | dxy : 0.031908
|
|---|
| 8602 |
|
|---|
| 8603 | ---------------------------------
|
|---|
| 8604 | LOEWDIN BOND ORDERS (THRESH 0.050000)
|
|---|
| 8605 | ---------------------------------
|
|---|
| 8606 | B( 0-S , 1-H ) : 1.6718 B( 0-S , 2-H ) : 1.7551 B( 0-S , 3-N ) : 0.0958
|
|---|
| 8607 | B( 0-S , 6-C ) : 0.0585 B( 1-H , 2-H ) : 0.4798 B( 1-H , 3-N ) : 0.1738
|
|---|
| 8608 | B( 1-H , 6-C ) : 0.0706 B( 3-N , 4-H ) : 1.1376 B( 3-N , 5-H ) : 1.1376
|
|---|
| 8609 | B( 3-N , 6-C ) : 1.3313 B( 3-N , 7-H ) : 0.2440 B( 3-N , 8-H ) : 0.2578
|
|---|
| 8610 | B( 3-N , 9-H ) : 0.2578 B( 4-H , 5-H ) : 0.3508 B( 4-H , 6-C ) : 0.3206
|
|---|
| 8611 | B( 4-H , 8-H ) : 0.0532 B( 5-H , 6-C ) : 0.3206 B( 5-H , 9-H ) : 0.0532
|
|---|
| 8612 | B( 6-C , 7-H ) : 0.8642 B( 6-C , 8-H ) : 0.8563 B( 6-C , 9-H ) : 0.8563
|
|---|
| 8613 | B( 7-H , 8-H ) : 0.2667 B( 7-H , 9-H ) : 0.2667 B( 8-H , 9-H ) : 0.2681
|
|---|
| 8614 |
|
|---|
| 8615 |
|
|---|
| 8616 |
|
|---|
| 8617 | *****************************
|
|---|
| 8618 | * MAYER POPULATION ANALYSIS *
|
|---|
| 8619 | *****************************
|
|---|
| 8620 |
|
|---|
| 8621 | NA - Mulliken gross atomic population
|
|---|
| 8622 | ZA - Total nuclear charge
|
|---|
| 8623 | QA - Mulliken gross atomic charge
|
|---|
| 8624 | VA - Mayer's total valence
|
|---|
| 8625 | BVA - Mayer's bonded valence
|
|---|
| 8626 | FA - Mayer's free valence
|
|---|
| 8627 |
|
|---|
| 8628 | ATOM NA ZA QA VA BVA FA
|
|---|
| 8629 | 0 S 16.4787 16.0000 -0.4787 2.4710 1.8044 0.6666
|
|---|
| 8630 | 1 H 0.6610 1.0000 0.3390 0.8674 0.8009 0.0666
|
|---|
| 8631 | 2 H 0.8874 1.0000 0.1126 1.1022 1.0179 0.0842
|
|---|
| 8632 | 3 N 7.3647 7.0000 -0.3647 3.2590 2.8536 0.4054
|
|---|
| 8633 | 4 H 0.8992 1.0000 0.1008 1.0959 1.0205 0.0754
|
|---|
| 8634 | 5 H 0.8992 1.0000 0.1008 1.0959 1.0205 0.0754
|
|---|
| 8635 | 6 C 6.8607 6.0000 -0.8607 3.6958 3.3446 0.3512
|
|---|
| 8636 | 7 H 0.6696 1.0000 0.3304 1.0067 0.9396 0.0671
|
|---|
| 8637 | 8 H 0.6397 1.0000 0.3603 0.9589 0.8941 0.0648
|
|---|
| 8638 | 9 H 0.6397 1.0000 0.3603 0.9589 0.8941 0.0648
|
|---|
| 8639 |
|
|---|
| 8640 | Mayer bond orders larger than 0.100000
|
|---|
| 8641 | B( 0-S , 1-H ) : 0.7637 B( 0-S , 2-H ) : 1.0101 B( 3-N , 4-H ) : 0.9765
|
|---|
| 8642 | B( 3-N , 5-H ) : 0.9765 B( 3-N , 6-C ) : 0.8287 B( 6-C , 7-H ) : 0.8396
|
|---|
| 8643 | B( 6-C , 8-H ) : 0.8031 B( 6-C , 9-H ) : 0.8031
|
|---|
| 8644 |
|
|---|
| 8645 |
|
|---|
| 8646 |
|
|---|
| 8647 | --------------------------------------------------------------------------------
|
|---|
| 8648 | TIMINGS
|
|---|
| 8649 | --------------------------------------------------------------------------------
|
|---|
| 8650 |
|
|---|
| 8651 |
|
|---|
| 8652 | Total execution time ... 307.936 sec
|
|---|
| 8653 |
|
|---|
| 8654 | Fock Matrix Formation ... 1.956 sec ( 0.6%)
|
|---|
| 8655 | Initial Guess ... 0.315 sec ( 0.1%)
|
|---|
| 8656 | DIIS Solver ... 10.056 sec ( 3.3%)
|
|---|
| 8657 | State Vector Update ... 0.517 sec ( 0.2%)
|
|---|
| 8658 | Sigma-vector construction ... 101.612 sec ( 33.0%)
|
|---|
| 8659 | <0|H|D> ... 0.031 sec ( 0.0% of sigma)
|
|---|
| 8660 | <D|H|D>(0-ext) ... 1.222 sec ( 1.2% of sigma)
|
|---|
| 8661 | <D|H|D>(2-ext Fock) ... 0.095 sec ( 0.1% of sigma)
|
|---|
| 8662 | <D|H|D>(2-ext) ... 4.106 sec ( 4.0% of sigma)
|
|---|
| 8663 | <D|H|D>(4-ext) ... 28.064 sec ( 27.6% of sigma)
|
|---|
| 8664 | <D|H|D>(4-ext-corr) ... 19.692 sec ( 19.4% of sigma)
|
|---|
| 8665 | <S|H|0> ... 0.035 sec ( 0.0% of sigma)
|
|---|
| 8666 | <S|H|S> ... 0.076 sec ( 0.1% of sigma)
|
|---|
| 8667 | <S|H|D>(1-ext) ... 0.244 sec ( 0.2% of sigma)
|
|---|
| 8668 | <D|H|S>(1-ext) ... 0.646 sec ( 0.6% of sigma)
|
|---|
| 8669 | <S|H|D>(3-ext) ... 9.646 sec ( 9.5% of sigma)
|
|---|
| 8670 | Fock-dressing ... 17.808 sec ( 17.5% of sigma)
|
|---|
| 8671 | (ik|jl)-dressing ... 0.700 sec ( 0.7% of sigma)
|
|---|
| 8672 | (ij|ab),(ia|jb)-dressing ... 16.476 sec ( 16.2% of sigma)
|
|---|
| 8673 | Pair energies ... 0.054 sec ( 0.1% of sigma)
|
|---|
| 8674 | Total Time for computing (T) ... 40.767 sec ( 13.2% of ALL)
|
|---|
| 8675 | I/O of integral and amplitudes ... 6.366 sec ( 15.6% of (T))
|
|---|
| 8676 | N**6 sorting step ... 11.396 sec ( 28.0% of (T))
|
|---|
| 8677 | External N**7 contributions ... 14.958 sec ( 36.7% of (T))
|
|---|
| 8678 | Internal N**7 contributions ... 2.156 sec ( 5.3% of (T))
|
|---|
| 8679 | N**6 triples energy contributions ... 5.890 sec ( 14.4% of (T))
|
|---|
| 8680 | One-particle density matrix ... 0.054 sec ( 0.0%)
|
|---|
| 8681 |
|
|---|
| 8682 |
|
|---|
| 8683 | Maximum memory used throughout the entire MDCI-calculation: 8563.5 MB
|
|---|
| 8684 |
|
|---|
| 8685 | ------------------------- --------------------
|
|---|
| 8686 | FINAL SINGLE POINT ENERGY -494.656925711681
|
|---|
| 8687 | ------------------------- --------------------
|
|---|
| 8688 |
|
|---|
| 8689 |
|
|---|
| 8690 | ----------------------------------------------------------------------------
|
|---|
| 8691 | ORCA NUMERICAL GRADIENT
|
|---|
| 8692 | (30-process run)
|
|---|
| 8693 | ----------------------------------------------------------------------------
|
|---|
| 8694 |
|
|---|
| 8695 | I state ... 1
|
|---|
| 8696 | Number of atoms ... 10
|
|---|
| 8697 | Derivative's order of accuracy ... 2
|
|---|
| 8698 | Central differences ... used
|
|---|
| 8699 | Number of displacements ... 60
|
|---|
| 8700 | Numerical increment ... 5.000e-03 bohr
|
|---|
| 8701 | Translation invariance ... used
|
|---|
| 8702 |
|
|---|
| 8703 | The output will be reduced. Please look at the following files:
|
|---|
| 8704 | SCF program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastscf
|
|---|
| 8705 | Integral program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastint
|
|---|
| 8706 | Gradient program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastgrad
|
|---|
| 8707 |
|
|---|
| 8708 | << Calculating on displaced geometry 18 (of 54) >>
|
|---|
| 8709 | << Calculating on displaced geometry 16 (of 54) >>
|
|---|
| 8710 | << Calculating on displaced geometry 5 (of 54) >>
|
|---|
| 8711 | << Calculating on displaced geometry 19 (of 54) >>
|
|---|
| 8712 | << Calculating on displaced geometry 30 (of 54) >>
|
|---|
| 8713 | << Calculating on displaced geometry 23 (of 54) >>
|
|---|
| 8714 | << Calculating on displaced geometry 24 (of 54) >>
|
|---|
| 8715 | << Calculating on displaced geometry 12 (of 54) >>
|
|---|
| 8716 | << Calculating on displaced geometry 22 (of 54) >>
|
|---|
| 8717 | << Calculating on displaced geometry 10 (of 54) >>
|
|---|
| 8718 | << Calculating on displaced geometry 25 (of 54) >>
|
|---|
| 8719 | << Calculating on displaced geometry 15 (of 54) >>
|
|---|
| 8720 | << Calculating on displaced geometry 11 (of 54) >>
|
|---|
| 8721 | << Calculating on displaced geometry 27 (of 54) >>
|
|---|
| 8722 | << Calculating on displaced geometry 14 (of 54) >>
|
|---|
| 8723 | << Calculating on displaced geometry 1 (of 54) >>
|
|---|
| 8724 | << Calculating on displaced geometry 3 (of 54) >>
|
|---|
| 8725 | << Calculating on displaced geometry 7 (of 54) >>
|
|---|
| 8726 | << Calculating on displaced geometry 13 (of 54) >>
|
|---|
| 8727 | << Calculating on displaced geometry 29 (of 54) >>
|
|---|
| 8728 | << Calculating on displaced geometry 20 (of 54) >>
|
|---|
| 8729 | << Calculating on displaced geometry 26 (of 54) >>
|
|---|
| 8730 | << Calculating on displaced geometry 9 (of 54) >>
|
|---|
| 8731 | << Calculating on displaced geometry 8 (of 54) >>
|
|---|
| 8732 | << Calculating on displaced geometry 28 (of 54) >>
|
|---|
| 8733 | << Calculating on displaced geometry 21 (of 54) >>
|
|---|
| 8734 | << Calculating on displaced geometry 2 (of 54) >>
|
|---|
| 8735 | << Calculating on displaced geometry 4 (of 54) >>
|
|---|
| 8736 | << Calculating on displaced geometry 6 (of 54) >>
|
|---|
| 8737 | << Calculating on displaced geometry 17 (of 54) >>
|
|---|
| 8738 | << Calculating on displaced geometry 31 (of 54) >>
|
|---|
| 8739 | << Calculating on displaced geometry 32 (of 54) >>
|
|---|
| 8740 | << Calculating on displaced geometry 33 (of 54) >>
|
|---|
| 8741 | << Calculating on displaced geometry 34 (of 54) >>
|
|---|
| 8742 | << Calculating on displaced geometry 35 (of 54) >>
|
|---|
| 8743 | << Calculating on displaced geometry 36 (of 54) >>
|
|---|
| 8744 | << Calculating on displaced geometry 37 (of 54) >>
|
|---|
| 8745 | << Calculating on displaced geometry 38 (of 54) >>
|
|---|
| 8746 | << Calculating on displaced geometry 39 (of 54) >>
|
|---|
| 8747 | << Calculating on displaced geometry 40 (of 54) >>
|
|---|
| 8748 | << Calculating on displaced geometry 41 (of 54) >>
|
|---|
| 8749 | << Calculating on displaced geometry 42 (of 54) >>
|
|---|
| 8750 | << Calculating on displaced geometry 43 (of 54) >>
|
|---|
| 8751 | << Calculating on displaced geometry 44 (of 54) >>
|
|---|
| 8752 | << Calculating on displaced geometry 45 (of 54) >>
|
|---|
| 8753 | << Calculating on displaced geometry 46 (of 54) >>
|
|---|
| 8754 | << Calculating on displaced geometry 47 (of 54) >>
|
|---|
| 8755 | << Calculating on displaced geometry 48 (of 54) >>
|
|---|
| 8756 | << Calculating on displaced geometry 49 (of 54) >>
|
|---|
| 8757 | << Calculating on displaced geometry 50 (of 54) >>
|
|---|
| 8758 | << Calculating on displaced geometry 51 (of 54) >>
|
|---|
| 8759 | << Calculating on displaced geometry 52 (of 54) >>
|
|---|
| 8760 | << Calculating on displaced geometry 53 (of 54) >>
|
|---|
| 8761 | << Calculating on displaced geometry 54 (of 54) >>
|
|---|
| 8762 |
|
|---|
| 8763 | ------------------------------
|
|---|
| 8764 | CARTESIAN GRADIENT (NUMERICAL)
|
|---|
| 8765 | -------------------------------
|
|---|
| 8766 | 1 S : -0.000000508 0.000000231 -0.000000308
|
|---|
| 8767 | 2 H : 0.000000200 0.000000402 0.000000593
|
|---|
| 8768 | 3 H : 0.000000417 -0.000000385 0.000000060
|
|---|
| 8769 | 4 N : 0.000002491 0.000000255 -0.000009294
|
|---|
| 8770 | 5 H : -0.000001598 -0.000004506 0.000001607
|
|---|
| 8771 | 6 H : -0.000000118 0.000004578 0.000000716
|
|---|
| 8772 | 7 C : -0.000000729 0.000002059 0.000008188
|
|---|
| 8773 | 8 H : -0.000000914 -0.000000629 -0.000001214
|
|---|
| 8774 | 9 H : -0.000000155 -0.000001224 -0.000000238
|
|---|
| 8775 | 10 H : 0.000000914 -0.000000781 -0.000000110
|
|---|
| 8776 |
|
|---|
| 8777 | Norm of the cartesian gradient ... 0.000014779
|
|---|
| 8778 | RMS gradient ... 0.000002698
|
|---|
| 8779 | MAX gradient ... 0.000009294
|
|---|
| 8780 |
|
|---|
| 8781 | -------
|
|---|
| 8782 | TIMINGS
|
|---|
| 8783 | -------
|
|---|
| 8784 |
|
|---|
| 8785 | Total numerical gradient time ... 9786.968 sec
|
|---|
| 8786 |
|
|---|
| 8787 | ------------------------------------------------------------------------------
|
|---|
| 8788 | ORCA GEOMETRY RELAXATION STEP
|
|---|
| 8789 | ------------------------------------------------------------------------------
|
|---|
| 8790 |
|
|---|
| 8791 | Reading the OPT-File .... done
|
|---|
| 8792 | Getting information on internals .... done
|
|---|
| 8793 | Copying old internal coords+grads .... done
|
|---|
| 8794 | Making the new internal coordinates .... (new redundants).... done
|
|---|
| 8795 | Validating the new internal coordinates .... (new redundants).... done
|
|---|
| 8796 | Calculating the B-matrix .... done
|
|---|
| 8797 | Calculating the G,G- and P matrices .... done
|
|---|
| 8798 | Transforming gradient to internals .... done
|
|---|
| 8799 | Projecting the internal gradient .... done
|
|---|
| 8800 | Number of atoms .... 10
|
|---|
| 8801 | Number of internal coordinates .... 139
|
|---|
| 8802 | Current Energy .... -494.656925712 Eh
|
|---|
| 8803 | Current gradient norm .... 0.000014779 Eh/bohr
|
|---|
| 8804 | Maximum allowed component of the step .... 0.000
|
|---|
| 8805 | Current trust radius .... 0.300
|
|---|
| 8806 | Evaluating the initial hessian .... (Almloef) done
|
|---|
| 8807 | Projecting the Hessian .... done
|
|---|
| 8808 | Forming the augmented Hessian .... done
|
|---|
| 8809 | Diagonalizing the augmented Hessian .... done
|
|---|
| 8810 | Last element of RFO vector .... 0.999999995
|
|---|
| 8811 | Lowest eigenvalues of augmented Hessian:
|
|---|
| 8812 | -0.000000000 0.004400099 0.008396612 0.008434386 0.019977570
|
|---|
| 8813 | Length of the computed step .... 0.000096907
|
|---|
| 8814 | The final length of the internal step .... 0.000010626
|
|---|
| 8815 | Converting the step to cartesian space:
|
|---|
| 8816 | Initial RMS(Int)= 0.0000009013
|
|---|
| 8817 | Transforming coordinates:
|
|---|
| 8818 | Iter 0: RMS(Cart)= 0.0000008569 RMS(Int)= 0.5329327806
|
|---|
| 8819 | Iter 1: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000
|
|---|
| 8820 | done
|
|---|
| 8821 | Storing new coordinates .... done
|
|---|
| 8822 |
|
|---|
| 8823 | .--------------------.
|
|---|
| 8824 | ----------------------|Geometry convergence|-------------------------
|
|---|
| 8825 | Item value Tolerance Converged
|
|---|
| 8826 | ---------------------------------------------------------------------
|
|---|
| 8827 | RMS gradient 0.0000004059 0.0000080000 YES
|
|---|
| 8828 | MAX gradient 0.0000011242 0.0000010000 NO
|
|---|
| 8829 | RMS step 0.0000009013 0.0001000000 YES
|
|---|
| 8830 | MAX step 0.0000010000 0.0000010000 YES
|
|---|
| 8831 | ........................................................
|
|---|
| 8832 | Max(Bonds) 0.0000 Max(Angles) 0.00
|
|---|
| 8833 | Max(Dihed) 0.00 Max(Improp) 0.00
|
|---|
| 8834 | ---------------------------------------------------------------------
|
|---|
| 8835 |
|
|---|
| 8836 | The optimization has not yet converged - more geometry cycles are needed
|
|---|
| 8837 |
|
|---|
| 8838 |
|
|---|
| 8839 | ---------------------------------------------------------------------------
|
|---|
| 8840 | Redundant Internal Coordinates
|
|---|
| 8841 | (Angstroem and degrees)
|
|---|
| 8842 |
|
|---|
| 8843 | Definition Value dE/dq Step New-Value
|
|---|
| 8844 | ----------------------------------------------------------------------------
|
|---|
| 8845 | 1. B(H 1,S 0) 1.3518 0.000000 -0.0000 1.3518
|
|---|
| 8846 | 2. B(H 2,S 0) 1.3390 -0.000000 0.0000 1.3390
|
|---|
| 8847 | 3. B(N 3,H 1) 2.1471 0.000000 -0.0000 2.1471
|
|---|
| 8848 | 4. B(H 4,N 3) 1.0145 -0.000000 0.0000 1.0145
|
|---|
| 8849 | 5. B(H 4,H 1) 2.7675 0.000000 -0.0000 2.7675
|
|---|
| 8850 | 6. B(H 5,H 1) 2.7677 -0.000000 0.0000 2.7677
|
|---|
| 8851 | 7. B(H 5,N 3) 1.0145 0.000000 -0.0000 1.0145
|
|---|
| 8852 | 8. B(C 6,H 1) 2.6940 -0.000000 -0.0000 2.6940
|
|---|
| 8853 | 9. B(C 6,N 3) 1.4721 0.000000 -0.0000 1.4721
|
|---|
| 8854 | 10. B(H 7,C 6) 1.0957 -0.000000 0.0000 1.0957
|
|---|
| 8855 | 11. B(H 8,C 6) 1.0919 -0.000000 -0.0000 1.0919
|
|---|
| 8856 | 12. B(H 8,H 1) 2.7008 0.000000 -0.0000 2.7008
|
|---|
| 8857 | 13. B(H 9,H 1) 2.7010 0.000000 -0.0000 2.7010
|
|---|
| 8858 | 14. B(H 9,C 6) 1.0919 0.000000 0.0000 1.0919
|
|---|
| 8859 | 15. A(H 1,S 0,H 2) 92.94 -0.000001 0.00 92.94
|
|---|
| 8860 | 16. A(S 0,H 1,H 9) 114.10 -0.000000 0.00 114.10
|
|---|
| 8861 | 17. A(S 0,H 1,H 5) 160.66 0.000000 -0.00 160.66
|
|---|
| 8862 | 18. A(H 5,H 1,H 9) 52.27 0.000000 -0.00 52.27
|
|---|
| 8863 | 19. A(N 3,H 1,C 6) 33.02 0.000000 -0.00 33.02
|
|---|
| 8864 | 20. A(H 8,H 1,H 9) 38.08 -0.000000 0.00 38.08
|
|---|
| 8865 | 21. A(S 0,H 1,H 4) 160.66 -0.000000 0.00 160.66
|
|---|
| 8866 | 22. A(S 0,H 1,H 8) 114.10 -0.000000 -0.00 114.10
|
|---|
| 8867 | 23. A(N 3,H 1,H 5) 18.95 0.000000 -0.00 18.95
|
|---|
| 8868 | 24. A(H 4,H 1,H 9) 65.14 -0.000000 0.00 65.14
|
|---|
| 8869 | 25. A(H 5,H 1,H 8) 65.14 0.000000 -0.00 65.14
|
|---|
| 8870 | 26. A(N 3,H 1,H 8) 49.68 0.000000 -0.00 49.68
|
|---|
| 8871 | 27. A(H 4,H 1,H 8) 52.27 -0.000000 0.00 52.27
|
|---|
| 8872 | 28. A(C 6,H 1,H 8) 23.35 -0.000000 0.00 23.35
|
|---|
| 8873 | 29. A(H 5,H 1,C 6) 44.17 0.000000 -0.00 44.17
|
|---|
| 8874 | 30. A(N 3,H 1,H 4) 18.95 -0.000000 0.00 18.95
|
|---|
| 8875 | 31. A(C 6,H 1,H 9) 23.35 0.000000 0.00 23.35
|
|---|
| 8876 | 32. A(N 3,H 1,H 9) 49.67 0.000000 0.00 49.67
|
|---|
| 8877 | 33. A(H 4,H 1,C 6) 44.17 -0.000000 0.00 44.17
|
|---|
| 8878 | 34. A(H 4,H 1,H 5) 34.13 0.000000 -0.00 34.13
|
|---|
| 8879 | 35. A(S 0,H 1,C 6) 129.38 -0.000000 0.00 129.38
|
|---|
| 8880 | 36. A(S 0,H 1,N 3) 162.39 -0.000000 0.00 162.39
|
|---|
| 8881 | 37. A(H 4,N 3,C 6) 110.07 -0.000001 0.00 110.07
|
|---|
| 8882 | 38. A(H 1,N 3,C 6) 94.36 -0.000000 0.00 94.36
|
|---|
| 8883 | 39. A(H 1,N 3,H 5) 117.64 -0.000000 0.00 117.64
|
|---|
| 8884 | 40. A(H 1,N 3,H 4) 117.62 0.000000 -0.00 117.62
|
|---|
| 8885 | 41. A(H 5,N 3,C 6) 110.07 0.000001 -0.00 110.07
|
|---|
| 8886 | 42. A(H 4,N 3,H 5) 106.36 0.000000 -0.00 106.36
|
|---|
| 8887 | 43. A(H 1,H 4,N 3) 43.42 -0.000000 -0.00 43.42
|
|---|
| 8888 | 44. A(H 1,H 5,N 3) 43.41 0.000000 -0.00 43.41
|
|---|
| 8889 | 45. A(H 7,C 6,H 8) 108.43 -0.000000 -0.00 108.43
|
|---|
| 8890 | 46. A(H 1,C 6,H 9) 78.68 0.000000 -0.00 78.68
|
|---|
| 8891 | 47. A(H 1,C 6,H 8) 78.67 0.000000 -0.00 78.67
|
|---|
| 8892 | 48. A(H 1,C 6,H 7) 167.07 0.000000 -0.00 167.07
|
|---|
| 8893 | 49. A(N 3,C 6,H 8) 108.88 0.000001 -0.00 108.88
|
|---|
| 8894 | 50. A(H 1,C 6,N 3) 52.62 0.000000 -0.00 52.62
|
|---|
| 8895 | 51. A(H 8,C 6,H 9) 107.58 0.000000 0.00 107.58
|
|---|
| 8896 | 52. A(N 3,C 6,H 7) 114.44 0.000000 -0.00 114.44
|
|---|
| 8897 | 53. A(H 7,C 6,H 9) 108.43 -0.000000 0.00 108.43
|
|---|
| 8898 | 54. A(N 3,C 6,H 9) 108.88 -0.000000 0.00 108.88
|
|---|
| 8899 | 55. A(H 1,H 8,C 6) 77.98 -0.000000 0.00 77.98
|
|---|
| 8900 | 56. A(H 1,H 9,C 6) 77.97 -0.000000 0.00 77.97
|
|---|
| 8901 | 57. D(H 9,H 1,S 0,H 2) -159.08 -0.000000 0.00 -159.08
|
|---|
| 8902 | 58. D(C 6,H 1,S 0,H 2) 179.98 -0.000000 0.00 179.98
|
|---|
| 8903 | 59. D(H 8,H 1,S 0,H 2) 159.04 -0.000000 0.00 159.04
|
|---|
| 8904 | 60. D(H 4,H 1,S 0,H 2) 117.59 0.000000 -0.00 117.59
|
|---|
| 8905 | 61. D(N 3,H 1,S 0,H 2) 179.98 0.000000 -0.00 179.98
|
|---|
| 8906 | 62. D(H 5,H 1,S 0,H 2) -117.64 0.000000 -0.00 -117.64
|
|---|
| 8907 | 63. D(H 4,N 3,H 1,C 6) -115.36 0.000001 -0.00 -115.36
|
|---|
| 8908 | 64. D(H 4,N 3,H 1,S 0) -115.36 0.000000 -0.00 -115.36
|
|---|
| 8909 | 65. D(H 5,N 3,H 1,S 0) 115.37 0.000000 -0.00 115.37
|
|---|
| 8910 | 66. D(C 6,N 3,H 1,H 9) -25.33 -0.000000 0.00 -25.33
|
|---|
| 8911 | 67. D(H 4,N 3,H 1,H 8) -90.03 0.000001 -0.00 -90.03
|
|---|
| 8912 | 68. D(C 6,N 3,H 1,H 4) 115.36 -0.000001 0.00 115.36
|
|---|
| 8913 | 69. D(H 5,N 3,H 1,H 4) -129.27 -0.000000 0.00 -129.27
|
|---|
| 8914 | 70. D(H 5,N 3,H 1,H 9) 90.04 0.000001 -0.00 90.04
|
|---|
| 8915 | 71. D(H 4,N 3,H 1,H 5) 129.27 0.000000 -0.00 129.27
|
|---|
| 8916 | 72. D(C 6,N 3,H 1,S 0) 0.00 -0.000001 0.00 0.00
|
|---|
| 8917 | 73. D(C 6,N 3,H 1,H 5) -115.37 -0.000001 0.00 -115.37
|
|---|
| 8918 | 74. D(H 5,N 3,H 1,H 8) 140.70 0.000001 -0.00 140.70
|
|---|
| 8919 | 75. D(C 6,N 3,H 1,H 8) 25.33 -0.000000 0.00 25.33
|
|---|
| 8920 | 76. D(H 5,N 3,H 1,C 6) 115.37 0.000001 -0.00 115.37
|
|---|
| 8921 | 77. D(H 4,N 3,H 1,H 9) -140.69 0.000001 -0.00 -140.69
|
|---|
| 8922 | 78. D(H 1,H 4,N 3,C 6) -106.41 0.000001 -0.00 -106.41
|
|---|
| 8923 | 79. D(H 1,H 4,N 3,H 5) 134.37 -0.000000 0.00 134.37
|
|---|
| 8924 | 80. D(N 3,H 4,H 1,C 6) 44.96 0.000001 -0.00 44.96
|
|---|
| 8925 | 81. D(N 3,H 4,H 1,H 5) -26.62 -0.000000 0.00 -26.62
|
|---|
| 8926 | 82. D(N 3,H 4,H 1,S 0) 124.38 0.000000 -0.00 124.38
|
|---|
| 8927 | 83. D(N 3,H 4,H 1,H 9) 32.16 0.000001 -0.00 32.16
|
|---|
| 8928 | 84. D(N 3,H 4,H 1,H 8) 74.56 0.000001 -0.00 74.56
|
|---|
| 8929 | 85. D(N 3,H 5,H 1,S 0) -124.37 -0.000000 0.00 -124.37
|
|---|
| 8930 | 86. D(N 3,H 5,H 1,C 6) -44.95 0.000001 -0.00 -44.95
|
|---|
| 8931 | 87. D(H 1,H 5,N 3,C 6) 106.42 0.000000 -0.00 106.42
|
|---|
| 8932 | 88. D(H 1,H 5,N 3,H 4) -134.37 -0.000000 0.00 -134.37
|
|---|
| 8933 | 89. D(N 3,H 5,H 1,H 9) -74.56 0.000001 -0.00 -74.56
|
|---|
| 8934 | 90. D(N 3,H 5,H 1,H 8) -32.15 0.000001 -0.00 -32.15
|
|---|
| 8935 | 91. D(N 3,H 5,H 1,H 4) 26.63 -0.000000 0.00 26.63
|
|---|
| 8936 | 92. D(H 8,C 6,N 3,H 1) -58.50 0.000000 -0.00 -58.50
|
|---|
| 8937 | 93. D(H 8,C 6,N 3,H 5) 179.95 0.000000 -0.00 179.95
|
|---|
| 8938 | 94. D(H 8,C 6,N 3,H 4) 63.03 -0.000000 0.00 63.03
|
|---|
| 8939 | 95. D(H 7,C 6,N 3,H 5) 58.46 0.000000 0.00 58.46
|
|---|
| 8940 | 96. D(H 7,C 6,N 3,H 4) -58.47 -0.000000 0.00 -58.47
|
|---|
| 8941 | 97. D(H 9,C 6,H 1,H 8) 110.75 -0.000000 0.00 110.75
|
|---|
| 8942 | 98. D(H 9,C 6,H 1,H 4) -149.53 0.000000 0.00 -149.53
|
|---|
| 8943 | 99. D(H 9,C 6,H 1,N 3) -124.62 0.000000 -0.00 -124.62
|
|---|
| 8944 | 100. D(H 9,C 6,H 1,S 0) 55.38 0.000000 0.00 55.38
|
|---|
| 8945 | 101. D(H 8,C 6,H 1,H 9) -110.75 0.000000 -0.00 -110.75
|
|---|
| 8946 | 102. D(H 8,C 6,H 1,H 5) 149.53 0.000000 -0.00 149.53
|
|---|
| 8947 | 103. D(H 8,C 6,H 1,H 4) 99.72 0.000000 0.00 99.72
|
|---|
| 8948 | 104. D(H 8,C 6,H 1,N 3) 124.63 0.000000 -0.00 124.63
|
|---|
| 8949 | 105. D(H 8,C 6,H 1,S 0) -55.37 0.000000 0.00 -55.37
|
|---|
| 8950 | 106. D(H 7,C 6,H 1,H 9) 124.64 -0.000000 0.00 124.64
|
|---|
| 8951 | 107. D(H 7,C 6,H 1,H 8) -124.60 -0.000000 0.00 -124.60
|
|---|
| 8952 | 108. D(H 7,C 6,H 1,H 5) 24.93 -0.000000 0.00 24.93
|
|---|
| 8953 | 109. D(H 7,C 6,H 1,H 4) -24.88 -0.000000 0.00 -24.88
|
|---|
| 8954 | 110. D(H 9,C 6,H 1,H 5) -99.72 0.000000 0.00 -99.72
|
|---|
| 8955 | 111. D(H 7,C 6,H 1,N 3) 0.03 0.000000 0.00 0.03
|
|---|
| 8956 | 112. D(N 3,C 6,H 1,H 9) 124.62 -0.000000 0.00 124.62
|
|---|
| 8957 | 113. D(N 3,C 6,H 1,H 8) -124.63 -0.000000 0.00 -124.63
|
|---|
| 8958 | 114. D(H 7,C 6,N 3,H 1) -179.99 0.000000 0.00 -179.99
|
|---|
| 8959 | 115. D(N 3,C 6,H 1,H 5) 24.90 -0.000000 0.00 24.90
|
|---|
| 8960 | 116. D(N 3,C 6,H 1,S 0) 180.00 -0.000000 0.00 180.00
|
|---|
| 8961 | 117. D(H 7,C 6,H 1,S 0) -179.97 -0.000000 0.00 -179.97
|
|---|
| 8962 | 118. D(H 9,C 6,N 3,H 4) -179.95 0.000000 0.00 -179.95
|
|---|
| 8963 | 119. D(H 1,C 6,N 3,H 5) -121.55 0.000000 0.00 -121.55
|
|---|
| 8964 | 120. D(H 1,C 6,N 3,H 4) 121.53 -0.000000 0.00 121.53
|
|---|
| 8965 | 121. D(H 9,C 6,N 3,H 1) 58.52 0.000000 -0.00 58.52
|
|---|
| 8966 | 122. D(H 9,C 6,N 3,H 5) -63.03 0.000001 -0.00 -63.03
|
|---|
| 8967 | 123. D(N 3,C 6,H 1,H 4) -24.91 -0.000000 0.00 -24.91
|
|---|
| 8968 | 124. D(H 1,H 8,C 6,H 7) 168.80 0.000000 -0.00 168.80
|
|---|
| 8969 | 125. D(H 1,H 8,C 6,N 3) 43.71 -0.000000 0.00 43.71
|
|---|
| 8970 | 126. D(C 6,H 8,H 1,H 9) 36.95 0.000000 -0.00 36.95
|
|---|
| 8971 | 127. D(C 6,H 8,H 1,H 5) -22.92 -0.000000 0.00 -22.92
|
|---|
| 8972 | 128. D(C 6,H 8,H 1,H 4) -60.26 0.000000 -0.00 -60.26
|
|---|
| 8973 | 129. D(C 6,H 8,H 1,N 3) -36.02 0.000000 -0.00 -36.02
|
|---|
| 8974 | 130. D(H 1,H 8,C 6,H 9) -74.13 -0.000000 0.00 -74.13
|
|---|
| 8975 | 131. D(C 6,H 8,H 1,S 0) 135.83 0.000000 0.00 135.83
|
|---|
| 8976 | 132. D(H 1,H 9,C 6,H 8) 74.12 0.000000 -0.00 74.12
|
|---|
| 8977 | 133. D(H 1,H 9,C 6,H 7) -168.81 -0.000000 0.00 -168.81
|
|---|
| 8978 | 134. D(H 1,H 9,C 6,N 3) -43.72 -0.000000 0.00 -43.72
|
|---|
| 8979 | 135. D(C 6,H 9,H 1,H 8) -36.95 0.000000 0.00 -36.95
|
|---|
| 8980 | 136. D(C 6,H 9,H 1,H 5) 60.26 0.000000 -0.00 60.26
|
|---|
| 8981 | 137. D(C 6,H 9,H 1,H 4) 22.92 -0.000000 0.00 22.92
|
|---|
| 8982 | 138. D(C 6,H 9,H 1,N 3) 36.03 0.000000 -0.00 36.03
|
|---|
| 8983 | 139. D(C 6,H 9,H 1,S 0) -135.82 0.000000 0.00 -135.82
|
|---|
| 8984 | ----------------------------------------------------------------------------
|
|---|
| 8985 |
|
|---|
| 8986 | *************************************************************
|
|---|
| 8987 | * GEOMETRY OPTIMIZATION CYCLE 2 *
|
|---|
| 8988 | *************************************************************
|
|---|
| 8989 | ---------------------------------
|
|---|
| 8990 | CARTESIAN COORDINATES (ANGSTROEM)
|
|---|
| 8991 | ---------------------------------
|
|---|
| 8992 | S 0.000000 -0.000000 0.000000
|
|---|
| 8993 | H 1.351776 -0.000000 0.000000
|
|---|
| 8994 | H -0.068608 1.337239 -0.000000
|
|---|
| 8995 | N 3.398302 -0.649470 0.000248
|
|---|
| 8996 | H 3.963091 -0.424511 0.812383
|
|---|
| 8997 | H 3.963347 -0.425084 -0.811866
|
|---|
| 8998 | C 3.060968 -2.082440 0.000794
|
|---|
| 8999 | H 3.928086 -2.752331 0.001158
|
|---|
| 9000 | H 2.454596 -2.302270 0.881840
|
|---|
| 9001 | H 2.454803 -2.302997 -0.880214
|
|---|
| 9002 |
|
|---|
| 9003 | ----------------------------
|
|---|
| 9004 | CARTESIAN COORDINATES (A.U.)
|
|---|
| 9005 | ----------------------------
|
|---|
| 9006 | NO LB ZA FRAG MASS X Y Z
|
|---|
| 9007 | 0 S 16.0000 0 31.972 0.000001 -0.000000 0.000001
|
|---|
| 9008 | 1 H 1.0000 0 1.008 2.554487 -0.000000 0.000000
|
|---|
| 9009 | 2 H 1.0000 0 1.008 -0.129650 2.527016 -0.000001
|
|---|
| 9010 | 3 N 7.0000 0 14.003 6.421860 -1.227321 0.000469
|
|---|
| 9011 | 4 H 1.0000 0 1.008 7.489156 -0.802209 1.535182
|
|---|
| 9012 | 5 H 1.0000 0 1.008 7.489641 -0.803292 -1.534204
|
|---|
| 9013 | 6 C 6.0000 0 12.000 5.784391 -3.935241 0.001500
|
|---|
| 9014 | 7 H 1.0000 0 1.008 7.423006 -5.201152 0.002188
|
|---|
| 9015 | 8 H 1.0000 0 1.008 4.638514 -4.350659 1.666436
|
|---|
| 9016 | 9 H 1.0000 0 1.008 4.638905 -4.352034 -1.663363
|
|---|
| 9017 |
|
|---|
| 9018 | --------------------------------
|
|---|
| 9019 | INTERNAL COORDINATES (ANGSTROEM)
|
|---|
| 9020 | --------------------------------
|
|---|
| 9021 | S 0 0 0 0.000000000000 0.00000000 0.00000000
|
|---|
| 9022 | H 1 0 0 1.351775901772 0.00000000 0.00000000
|
|---|
| 9023 | H 1 2 0 1.338998179485 92.93703898 0.00000000
|
|---|
| 9024 | N 2 1 3 2.147109252606 162.39303036 179.97813335
|
|---|
| 9025 | H 4 2 1 1.014473846813 117.62394023 244.64059404
|
|---|
| 9026 | H 4 2 1 1.014472816184 117.63865460 115.37177093
|
|---|
| 9027 | C 4 2 1 1.472140009802 94.36020794 0.00000000
|
|---|
| 9028 | H 7 4 2 1.095740863130 114.44108416 180.00623095
|
|---|
| 9029 | H 7 4 2 1.091903786224 108.87603553 301.49683921
|
|---|
| 9030 | H 7 4 2 1.091904922729 108.87642921 58.51701767
|
|---|
| 9031 |
|
|---|
| 9032 | ---------------------------
|
|---|
| 9033 | INTERNAL COORDINATES (A.U.)
|
|---|
| 9034 | ---------------------------
|
|---|
| 9035 | S 0 0 0 0.000000000000 0.00000000 0.00000000
|
|---|
| 9036 | H 1 0 0 2.554486248784 0.00000000 0.00000000
|
|---|
| 9037 | H 1 2 0 2.530339853046 92.93703898 0.00000000
|
|---|
| 9038 | N 2 1 3 4.057448467034 162.39303036 179.97813335
|
|---|
| 9039 | H 4 2 1 1.917077740502 117.62394023 244.64059404
|
|---|
| 9040 | H 4 2 1 1.917075792896 117.63865460 115.37177093
|
|---|
| 9041 | C 4 2 1 2.781941449313 94.36020794 0.00000000
|
|---|
| 9042 | H 7 4 2 2.070650145062 114.44108416 180.00623095
|
|---|
| 9043 | H 7 4 2 2.063399120555 108.87603553 301.49683921
|
|---|
| 9044 | H 7 4 2 2.063401268239 108.87642921 58.51701767
|
|---|
| 9045 |
|
|---|
| 9046 |
|
|---|
| 9047 |
|
|---|
| 9048 | ************************************************************
|
|---|
| 9049 | * Program running with 30 parallel MPI-processes *
|
|---|
| 9050 | * working on a common directory *
|
|---|
| 9051 | ************************************************************
|
|---|
| 9052 | ------------------------------------------------------------------------------
|
|---|
| 9053 | ___
|
|---|
| 9054 | / \ - P O W E R E D B Y -
|
|---|
| 9055 | / \
|
|---|
| 9056 | | | | _ _ __ _____ __ __
|
|---|
| 9057 | | | | | | | | / \ | _ \ | | / |
|
|---|
| 9058 | \ \/ | | | | / \ | | | | | | / /
|
|---|
| 9059 | / \ \ | |__| | / /\ \ | |_| | | |/ /
|
|---|
| 9060 | | | | | __ | / /__\ \ | / | \
|
|---|
| 9061 | | | | | | | | | __ | | \ | |\ \
|
|---|
| 9062 | \ / | | | | | | | | | |\ \ | | \ \
|
|---|
| 9063 | \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|---|
| 9064 |
|
|---|
| 9065 | - O R C A' S B I G F R I E N D -
|
|---|
| 9066 | &
|
|---|
| 9067 | - I N T E G R A L F E E D E R -
|
|---|
| 9068 |
|
|---|
| 9069 | v1 FN, 2020, v2 2021
|
|---|
| 9070 | ------------------------------------------------------------------------------
|
|---|
| 9071 |
|
|---|
| 9072 |
|
|---|
| 9073 | Reading SHARK input file ma.h2s-opt-freq-ccsdt-tz-mo2.SHARKINP.tmp ... ok
|
|---|
| 9074 | ----------------------
|
|---|
| 9075 | SHARK INTEGRAL PACKAGE
|
|---|
| 9076 | ----------------------
|
|---|
| 9077 |
|
|---|
| 9078 | Number of atoms ... 10
|
|---|
| 9079 | Number of basis functions ... 345
|
|---|
| 9080 | Number of shells ... 135
|
|---|
| 9081 | Maximum angular momentum ... 3
|
|---|
| 9082 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 9083 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 9084 | Printlevel ... 1
|
|---|
| 9085 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 9086 | Coulomb Range Separation ... NOT USED
|
|---|
| 9087 | Exchange Range Separation ... NOT USED
|
|---|
| 9088 | Finite Nucleus Model ... NOT USED
|
|---|
| 9089 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 9090 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 9091 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 9092 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 9093 | Integral threshold ... 1.000000e-12
|
|---|
| 9094 | Primitive cut-off ... 1.000000e-14
|
|---|
| 9095 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 9096 |
|
|---|
| 9097 | Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 135
|
|---|
| 9098 | Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 108
|
|---|
| 9099 | Organizing shell pair data ... done ( 0.1 sec)
|
|---|
| 9100 | Shell pair information
|
|---|
| 9101 | Total number of shell pairs ... 9180
|
|---|
| 9102 | Shell pairs after pre-screening ... 8302
|
|---|
| 9103 | Total number of primitive shell pairs ... 11808
|
|---|
| 9104 | Primitive shell pairs kept ... 10191
|
|---|
| 9105 | la=0 lb=0: 1884 shell pairs
|
|---|
| 9106 | la=1 lb=0: 2310 shell pairs
|
|---|
| 9107 | la=1 lb=1: 727 shell pairs
|
|---|
| 9108 | la=2 lb=0: 1444 shell pairs
|
|---|
| 9109 | la=2 lb=1: 875 shell pairs
|
|---|
| 9110 | la=2 lb=2: 293 shell pairs
|
|---|
| 9111 | la=3 lb=0: 377 shell pairs
|
|---|
| 9112 | la=3 lb=1: 227 shell pairs
|
|---|
| 9113 | la=3 lb=2: 144 shell pairs
|
|---|
| 9114 | la=3 lb=3: 21 shell pairs
|
|---|
| 9115 |
|
|---|
| 9116 | Calculating one electron integrals ... done ( 0.0 sec)
|
|---|
| 9117 | Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.394341819992 Eh
|
|---|
| 9118 |
|
|---|
| 9119 | SHARK setup successfully completed in 0.3 seconds
|
|---|
| 9120 |
|
|---|
| 9121 | Maximum memory used throughout the entire GTOINT-calculation: 52.8 MB
|
|---|
| 9122 |
|
|---|
| 9123 |
|
|---|
| 9124 | ************************************************************
|
|---|
| 9125 | * Program running with 30 parallel MPI-processes *
|
|---|
| 9126 | * working on a common directory *
|
|---|
| 9127 | ************************************************************
|
|---|
| 9128 |
|
|---|
| 9129 | Diagonalization of the overlap matrix:
|
|---|
| 9130 | Smallest eigenvalue ... 2.484e-05
|
|---|
| 9131 | Time for diagonalization ... 0.010 sec
|
|---|
| 9132 | Threshold for overlap eigenvalues ... 1.000e-08
|
|---|
| 9133 | Number of eigenvalues below threshold ... 0
|
|---|
| 9134 | Time for construction of square roots ... 0.015 sec
|
|---|
| 9135 | Total time needed ... 0.027 sec
|
|---|
| 9136 |
|
|---|
| 9137 | --------------
|
|---|
| 9138 | SCF ITERATIONS
|
|---|
| 9139 | --------------
|
|---|
| 9140 | ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
|
|---|
| 9141 | *** Starting incremental Fock matrix formation ***
|
|---|
| 9142 | *** Initiating the SOSCF procedure ***
|
|---|
| 9143 | *** Re-Reading the Fockian ***
|
|---|
| 9144 | *** Removing any level shift ***
|
|---|
| 9145 | ITER Energy Delta-E Grad Rot Max-DP RMS-DP
|
|---|
| 9146 | 0 -493.97238160 -493.9723816032 0.000000 0.000000 0.000001 0.000000
|
|---|
| 9147 | *** Restarting incremental Fock matrix formation ***
|
|---|
| 9148 | **** Energy Check signals convergence ****
|
|---|
| 9149 | ***Rediagonalizing the Fockian in SOSCF/NRSCF***
|
|---|
| 9150 |
|
|---|
| 9151 | *****************************************************
|
|---|
| 9152 | * SUCCESS *
|
|---|
| 9153 | * SCF CONVERGED AFTER 1 CYCLES *
|
|---|
| 9154 | *****************************************************
|
|---|
| 9155 |
|
|---|
| 9156 | Total Energy : -493.97238160 Eh -13441.67186 eV
|
|---|
| 9157 | Last Energy change ... -2.5011e-12 Tolerance : 1.0000e-09
|
|---|
| 9158 | Last MAX-Density change ... 2.4206e-07 Tolerance : 1.0000e-08
|
|---|
| 9159 | **** THE GBW FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.gbw) ****
|
|---|
| 9160 | **** DENSITY ma.h2s-opt-freq-ccsdt-tz-mo2.scfp WAS UPDATED ****
|
|---|
| 9161 | **** ENERGY FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.en.tmp) ****
|
|---|
| 9162 | **** THE GBW FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.gbw) ****
|
|---|
| 9163 | **** DENSITY ma.h2s-opt-freq-ccsdt-tz-mo2.scfp WAS UPDATED ****
|
|---|
| 9164 | Total SCF time: 0 days 0 hours 0 min 2 sec
|
|---|
| 9165 |
|
|---|
| 9166 | Maximum memory used throughout the entire SCF-calculation: 234.8 MB
|
|---|
| 9167 |
|
|---|
| 9168 |
|
|---|
| 9169 | ************************************************************
|
|---|
| 9170 | * Program running with 30 parallel MPI-processes *
|
|---|
| 9171 | * working on a common directory *
|
|---|
| 9172 | ************************************************************
|
|---|
| 9173 |
|
|---|
| 9174 |
|
|---|
| 9175 | --------------------------------------------------------------------------------
|
|---|
| 9176 | ORCA-MATRIX DRIVEN CI
|
|---|
| 9177 | --------------------------------------------------------------------------------
|
|---|
| 9178 |
|
|---|
| 9179 | --------------------------------
|
|---|
| 9180 | AUTOMATIC CHOICE OF INCORE LEVEL
|
|---|
| 9181 | --------------------------------
|
|---|
| 9182 |
|
|---|
| 9183 | Memory available ... 6000.00 MB
|
|---|
| 9184 | Memory needed for S+T ... 127.04 MB
|
|---|
| 9185 | Memory needed for J+K ... 254.38 MB
|
|---|
| 9186 | Memory needed for DIIS ... 1778.60 MB
|
|---|
| 9187 | Memory needed for 3-ext ... 2046.81 MB
|
|---|
| 9188 | Memory needed for 4-ext ... 27073.67 MB
|
|---|
| 9189 | Memory needed for triples ... 930.37 MB
|
|---|
| 9190 | -> Final InCoreLevel ... 4
|
|---|
| 9191 | -> check shows that triples correction can be computed
|
|---|
| 9192 |
|
|---|
| 9193 |
|
|---|
| 9194 | Wavefunction type
|
|---|
| 9195 | -----------------
|
|---|
| 9196 | Correlation treatment ... CCSD
|
|---|
| 9197 | Single excitations ... ON
|
|---|
| 9198 | Orbital optimization ... OFF
|
|---|
| 9199 | Calculation of Z vector ... OFF
|
|---|
| 9200 | Calculation of Brueckner orbitals ... OFF
|
|---|
| 9201 | Perturbative triple excitations ... ON
|
|---|
| 9202 | Calculation of F12 correction ... OFF
|
|---|
| 9203 | Frozen core treatment ... chemical core (14 el)
|
|---|
| 9204 | Reference Wavefunction ... RHF
|
|---|
| 9205 | Internal Orbitals: 7 ... 17 ( 11 MO's/ 22 electrons)
|
|---|
| 9206 | Virtual Orbitals: 18 ... 307 (290 MO's )
|
|---|
| 9207 | Number of AO's ... 308
|
|---|
| 9208 | Number of electrons ... 36
|
|---|
| 9209 | Number of correlated electrons ... 22
|
|---|
| 9210 |
|
|---|
| 9211 | Algorithmic settings
|
|---|
| 9212 | --------------------
|
|---|
| 9213 | Integral transformation ... AO direct full transformation
|
|---|
| 9214 | K(C) Formation ... FULL-MO TRAFO
|
|---|
| 9215 | Maximum number of iterations ... 50
|
|---|
| 9216 | Convergence tolerance (max. residuum) ... 1.000e-06
|
|---|
| 9217 | Level shift for amplitude update ... 2.000e-01
|
|---|
| 9218 | Maximum number of DIIS vectors ... 7
|
|---|
| 9219 | DIIS turned on at iteration ... 0
|
|---|
| 9220 | Damping before turning on DIIS ... 0.500
|
|---|
| 9221 | Damping after turning on DIIS ... 0.000
|
|---|
| 9222 | Pair specific amplitude update ... OFF
|
|---|
| 9223 | Natural orbital iterations ... OFF
|
|---|
| 9224 | Perturbative natural orbital generation ... OFF
|
|---|
| 9225 | Printlevel ... 2
|
|---|
| 9226 |
|
|---|
| 9227 | Memory handling:
|
|---|
| 9228 | ----------------
|
|---|
| 9229 | Maximum memory for working arrays ... 6000 MB
|
|---|
| 9230 | Data storage in matrix containers ... UNCOMPRESSED
|
|---|
| 9231 | Data type for integral storage ... DOUBLE
|
|---|
| 9232 | In-Core Storage of quantities:
|
|---|
| 9233 | Amplitudes+Sigma Vector ... YES
|
|---|
| 9234 | J+K operators ... YES
|
|---|
| 9235 | DIIS vectors ... YES
|
|---|
| 9236 | 3-external integrals ... YES
|
|---|
| 9237 | 4-external integrals ... NO
|
|---|
| 9238 |
|
|---|
| 9239 |
|
|---|
| 9240 | Initializing the integral package ... done
|
|---|
| 9241 | Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1
|
|---|
| 9242 |
|
|---|
| 9243 | --------------------------
|
|---|
| 9244 | CLOSED-SHELL FOCK OPERATOR
|
|---|
| 9245 | --------------------------
|
|---|
| 9246 |
|
|---|
| 9247 | Restoring SHARK [2] ... ok
|
|---|
| 9248 | Recanonicalizing the internal orbitals
|
|---|
| 9249 | Recanonicalizing the virtual orbitals
|
|---|
| 9250 | Time needed for Fock operator ... 1.967 sec
|
|---|
| 9251 | Reference energy ... -493.972381603
|
|---|
| 9252 |
|
|---|
| 9253 | ------------------------------
|
|---|
| 9254 | PARTIAL COULOMB TRANSFORMATION
|
|---|
| 9255 | ------------------------------
|
|---|
| 9256 |
|
|---|
| 9257 | Transformation type ... one-operator
|
|---|
| 9258 | Dimension of the basis ... 308
|
|---|
| 9259 | Number of internal MOs ... 301 (7-307)
|
|---|
| 9260 | Pair cutoff ... 0.000e+00 Eh
|
|---|
| 9261 | Number of AO pairs included in the trafo ... 47586
|
|---|
| 9262 | Total Number of distinct AO pairs ... 47586
|
|---|
| 9263 | Memory devoted for trafo ... 6000.0 MB
|
|---|
| 9264 | Max. Number of MO pairs treated together ... 16526
|
|---|
| 9265 | Max. Number of MOs treated per batch ... 53
|
|---|
| 9266 | Number Format for Storage ... Double (8 Byte)
|
|---|
| 9267 | AO-integral source ... DIRECT
|
|---|
| 9268 | Integral package used ... LIBINT
|
|---|
| 9269 |
|
|---|
| 9270 | Starting integral evaluation:
|
|---|
| 9271 | <ss|**>: <sp|**>: 5642082 b 0 skpd 0.537 s ( 0.000 ms/b)
|
|---|
| 9272 | <sd|**>: 8486199 b 0 skpd 0.987 s ( 0.000 ms/b)
|
|---|
| 9273 | 5959377 b 0 skpd 0.960 s ( 0.000 ms/b)
|
|---|
| 9274 | <sf|**>: 1517247 b 0 skpd 0.416 s ( 0.000 ms/b)
|
|---|
| 9275 | <pp|**>: 3357558 b 0 skpd 0.897 s ( 0.000 ms/b)
|
|---|
| 9276 | <pd|**>: 4563279 b 0 skpd 1.825 s ( 0.000 ms/b)
|
|---|
| 9277 | <pf|**>: 1165338 b 0 skpd 0.743 s ( 0.001 ms/b)
|
|---|
| 9278 | <dd|**>: 1644165 b 0 skpd 1.106 s ( 0.001 ms/b)
|
|---|
| 9279 | <df|**>: 824967 b 0 skpd 0.857 s ( 0.001 ms/b)
|
|---|
| 9280 | <ff|**>: 121149 b 0 skpd 0.236 s ( 0.002 ms/b)
|
|---|
| 9281 | Closing buffer AOJ (15.72 GB; CompressionRatio= 1.00)
|
|---|
| 9282 | Collecting buffer AOJ
|
|---|
| 9283 | ... done with AO integral generation
|
|---|
| 9284 | Number of MO pairs included in the trafo ... 45451
|
|---|
| 9285 | ... Now sorting integrals
|
|---|
| 9286 | IBATCH = 1 of 1
|
|---|
| 9287 | Closing buffer JAO (16.11 GB; CompressionRatio= 1.00)
|
|---|
| 9288 | Collecting buffer JAO
|
|---|
| 9289 | TOTAL TIME for half transformation ... 20.867 sec
|
|---|
| 9290 | AO-integral generation ... 3.355 sec
|
|---|
| 9291 | Half transformation ... 5.229 sec
|
|---|
| 9292 | J-integral sorting ... 10.990 sec
|
|---|
| 9293 |
|
|---|
| 9294 | -------------------------- SECOND HALF TRANSFORMATION --------------------------
|
|---|
| 9295 | Formation of (pq|rs) ... ok ( 7.248 sec)
|
|---|
| 9296 | Integral sorting ... ok ( 79.691 sec)
|
|---|
| 9297 |
|
|---|
| 9298 | ------------------
|
|---|
| 9299 | CLOSED SHELL GUESS
|
|---|
| 9300 | ------------------
|
|---|
| 9301 |
|
|---|
| 9302 | Initial guess performed in 0.158 sec
|
|---|
| 9303 | E(0) ... -493.972381603
|
|---|
| 9304 | E(MP2) ... -0.613555321
|
|---|
| 9305 | Initial E(tot) ... -494.585936924
|
|---|
| 9306 | <T|T> ... 0.200801515
|
|---|
| 9307 | Number of pairs included ... 66
|
|---|
| 9308 | Total number of pairs ... 66
|
|---|
| 9309 |
|
|---|
| 9310 | ------------------------------------------------
|
|---|
| 9311 | RHF COUPLED CLUSTER ITERATIONS
|
|---|
| 9312 | ------------------------------------------------
|
|---|
| 9313 |
|
|---|
| 9314 | Number of amplitudes to be optimized ... 5553790
|
|---|
| 9315 |
|
|---|
| 9316 | Iter E(tot) E(Corr) Delta-E Residual Time
|
|---|
| 9317 | 0 -494.585936924 -0.613555321 0.000000000 0.008503469 5.83
|
|---|
| 9318 | *** Turning on DIIS ***
|
|---|
| 9319 | 1 -494.612158213 -0.639776610 -0.026221290 0.001410077 7.76
|
|---|
| 9320 | 2 -494.627609720 -0.655228117 -0.015451507 0.000801657 7.30
|
|---|
| 9321 | 3 -494.630891618 -0.658510015 -0.003281898 0.000331189 7.31
|
|---|
| 9322 | 4 -494.631441905 -0.659060301 -0.000550287 0.000157196 7.47
|
|---|
| 9323 | 5 -494.631517223 -0.659135619 -0.000075318 0.000077813 7.72
|
|---|
| 9324 | 6 -494.631532449 -0.659150846 -0.000015227 0.000038643 7.72
|
|---|
| 9325 | 7 -494.631534475 -0.659152872 -0.000002026 0.000016638 7.75
|
|---|
| 9326 | 8 -494.631534702 -0.659153099 -0.000000227 0.000006671 7.77
|
|---|
| 9327 | 9 -494.631534625 -0.659153021 0.000000078 0.000003176 7.77
|
|---|
| 9328 | 10 -494.631534649 -0.659153046 -0.000000025 0.000001640 7.82
|
|---|
| 9329 | 11 -494.631534650 -0.659153047 -0.000000001 0.000000767 7.94
|
|---|
| 9330 | --- The Coupled-Cluster iterations have converged ---
|
|---|
| 9331 |
|
|---|
| 9332 | ----------------------
|
|---|
| 9333 | COUPLED CLUSTER ENERGY
|
|---|
| 9334 | ----------------------
|
|---|
| 9335 |
|
|---|
| 9336 | E(0) ... -493.972381603
|
|---|
| 9337 | E(CORR) ... -0.659153047
|
|---|
| 9338 | E(TOT) ... -494.631534650
|
|---|
| 9339 | Singles Norm <S|S>**1/2 ... 0.044711677
|
|---|
| 9340 | T1 diagnostic ... 0.009532562
|
|---|
| 9341 |
|
|---|
| 9342 | ------------------
|
|---|
| 9343 | LARGEST AMPLITUDES
|
|---|
| 9344 | ------------------
|
|---|
| 9345 | 17-> 84 17-> 84 0.015899
|
|---|
| 9346 | 17-> 41 17-> 41 0.013558
|
|---|
| 9347 | 15-> 35 15-> 35 0.013328
|
|---|
| 9348 | 17-> 86 17-> 86 0.012914
|
|---|
| 9349 | 15-> 36 15-> 36 0.011792
|
|---|
| 9350 | 15-> 41 15-> 41 0.011311
|
|---|
| 9351 | 17-> 81 17-> 81 0.011117
|
|---|
| 9352 | 10-> 66 10-> 66 0.011038
|
|---|
| 9353 | 12-> 72 12-> 72 0.010799
|
|---|
| 9354 | 15-> 38 15-> 38 0.010726
|
|---|
| 9355 | 15-> 38 15-> 35 0.009869
|
|---|
| 9356 | 15-> 35 15-> 38 0.009869
|
|---|
| 9357 | 17-> 47 17-> 47 0.009680
|
|---|
| 9358 | 15-> 36 15-> 38 0.009268
|
|---|
| 9359 | 15-> 38 15-> 36 0.009268
|
|---|
| 9360 | 17-> 39 17-> 39 0.009241
|
|---|
| 9361 |
|
|---|
| 9362 |
|
|---|
| 9363 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|---|
| 9364 | ! Warning: Densities are linearized densities ! !
|
|---|
| 9365 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|---|
| 9366 |
|
|---|
| 9367 | Trace of internal density part = -0.492605197
|
|---|
| 9368 | Trace of external density part = 0.492605197
|
|---|
| 9369 | ----------------------
|
|---|
| 9370 | RHF TRIPLES CORRECTION (Algorithm 1)
|
|---|
| 9371 | ----------------------
|
|---|
| 9372 |
|
|---|
| 9373 | Multiplier for the singles contribution ... 1.000000000
|
|---|
| 9374 |
|
|---|
| 9375 | 10% done
|
|---|
| 9376 | 20% done
|
|---|
| 9377 | 30% done
|
|---|
| 9378 | 40% done
|
|---|
| 9379 | 50% done
|
|---|
| 9380 | 60% done
|
|---|
| 9381 | 70% done
|
|---|
| 9382 |
|
|---|
| 9383 | Triples Correction (T) ... -0.025391061
|
|---|
| 9384 | Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015))
|
|---|
| 9385 | E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD)
|
|---|
| 9386 | f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000
|
|---|
| 9387 | Scaled triples correction (T) ... -0.025391061
|
|---|
| 9388 |
|
|---|
| 9389 | Final correlation energy ... -0.684544108
|
|---|
| 9390 | E(CCSD) ... -494.631534650
|
|---|
| 9391 | E(CCSD(T)) ... -494.656925711
|
|---|
| 9392 |
|
|---|
| 9393 | NORM = 1.248301733 sqrt= 1.117274242
|
|---|
| 9394 | W(HF) = 0.801088370
|
|---|
| 9395 | ------------------------------------------------------------------------------
|
|---|
| 9396 | ORCA POPULATION ANALYSIS
|
|---|
| 9397 | ------------------------------------------------------------------------------
|
|---|
| 9398 | Input electron density ... ma.h2s-opt-freq-ccsdt-tz-mo2.mdcip
|
|---|
| 9399 | BaseName (.gbw .S,...) ... ma.h2s-opt-freq-ccsdt-tz-mo2
|
|---|
| 9400 |
|
|---|
| 9401 |
|
|---|
| 9402 | --------------------------------------------------------------------------------
|
|---|
| 9403 | TIMINGS
|
|---|
| 9404 | --------------------------------------------------------------------------------
|
|---|
| 9405 |
|
|---|
| 9406 |
|
|---|
| 9407 | Total execution time ... 249.301 sec
|
|---|
| 9408 |
|
|---|
| 9409 | Fock Matrix Formation ... 1.967 sec ( 0.8%)
|
|---|
| 9410 | Initial Guess ... 0.158 sec ( 0.1%)
|
|---|
| 9411 | DIIS Solver ... 6.567 sec ( 2.6%)
|
|---|
| 9412 | State Vector Update ... 0.367 sec ( 0.1%)
|
|---|
| 9413 | Sigma-vector construction ... 83.229 sec ( 33.4%)
|
|---|
| 9414 | <0|H|D> ... 0.021 sec ( 0.0% of sigma)
|
|---|
| 9415 | <D|H|D>(0-ext) ... 0.718 sec ( 0.9% of sigma)
|
|---|
| 9416 | <D|H|D>(2-ext Fock) ... 0.079 sec ( 0.1% of sigma)
|
|---|
| 9417 | <D|H|D>(2-ext) ... 3.376 sec ( 4.1% of sigma)
|
|---|
| 9418 | <D|H|D>(4-ext) ... 22.911 sec ( 27.5% of sigma)
|
|---|
| 9419 | <D|H|D>(4-ext-corr) ... 15.853 sec ( 19.0% of sigma)
|
|---|
| 9420 | <S|H|0> ... 0.036 sec ( 0.0% of sigma)
|
|---|
| 9421 | <S|H|S> ... 0.061 sec ( 0.1% of sigma)
|
|---|
| 9422 | <S|H|D>(1-ext) ... 0.197 sec ( 0.2% of sigma)
|
|---|
| 9423 | <D|H|S>(1-ext) ... 0.398 sec ( 0.5% of sigma)
|
|---|
| 9424 | <S|H|D>(3-ext) ... 4.761 sec ( 5.7% of sigma)
|
|---|
| 9425 | Fock-dressing ... 17.446 sec ( 21.0% of sigma)
|
|---|
| 9426 | (ik|jl)-dressing ... 0.520 sec ( 0.6% of sigma)
|
|---|
| 9427 | (ij|ab),(ia|jb)-dressing ... 14.837 sec ( 17.8% of sigma)
|
|---|
| 9428 | Pair energies ... 0.033 sec ( 0.0% of sigma)
|
|---|
| 9429 | Total Time for computing (T) ... 33.238 sec ( 13.3% of ALL)
|
|---|
| 9430 | I/O of integral and amplitudes ... 5.575 sec ( 16.8% of (T))
|
|---|
| 9431 | N**6 sorting step ... 8.656 sec ( 26.0% of (T))
|
|---|
| 9432 | External N**7 contributions ... 12.142 sec ( 36.5% of (T))
|
|---|
| 9433 | Internal N**7 contributions ... 1.916 sec ( 5.8% of (T))
|
|---|
| 9434 | N**6 triples energy contributions ... 4.948 sec ( 14.9% of (T))
|
|---|
| 9435 | One-particle density matrix ... 0.034 sec ( 0.0%)
|
|---|
| 9436 |
|
|---|
| 9437 |
|
|---|
| 9438 | Maximum memory used throughout the entire MDCI-calculation: 8563.5 MB
|
|---|
| 9439 |
|
|---|
| 9440 | ------------------------- --------------------
|
|---|
| 9441 | FINAL SINGLE POINT ENERGY -494.656925711458
|
|---|
| 9442 | ------------------------- --------------------
|
|---|
| 9443 |
|
|---|
| 9444 |
|
|---|
| 9445 | ----------------------------------------------------------------------------
|
|---|
| 9446 | ORCA NUMERICAL GRADIENT
|
|---|
| 9447 | (30-process run)
|
|---|
| 9448 | ----------------------------------------------------------------------------
|
|---|
| 9449 |
|
|---|
| 9450 | I state ... 1
|
|---|
| 9451 | Number of atoms ... 10
|
|---|
| 9452 | Derivative's order of accuracy ... 2
|
|---|
| 9453 | Central differences ... used
|
|---|
| 9454 | Number of displacements ... 60
|
|---|
| 9455 | Numerical increment ... 5.000e-03 bohr
|
|---|
| 9456 | Translation invariance ... used
|
|---|
| 9457 |
|
|---|
| 9458 | The output will be reduced. Please look at the following files:
|
|---|
| 9459 | SCF program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastscf
|
|---|
| 9460 | Integral program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastint
|
|---|
| 9461 | Gradient program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastgrad
|
|---|
| 9462 |
|
|---|
| 9463 | << Calculating on displaced geometry 12 (of 54) >>
|
|---|
| 9464 | << Calculating on displaced geometry 13 (of 54) >>
|
|---|
| 9465 | << Calculating on displaced geometry 16 (of 54) >>
|
|---|
| 9466 | << Calculating on displaced geometry 14 (of 54) >>
|
|---|
| 9467 | << Calculating on displaced geometry 17 (of 54) >>
|
|---|
| 9468 | << Calculating on displaced geometry 21 (of 54) >>
|
|---|
| 9469 | << Calculating on displaced geometry 8 (of 54) >>
|
|---|
| 9470 | << Calculating on displaced geometry 22 (of 54) >>
|
|---|
| 9471 | << Calculating on displaced geometry 29 (of 54) >>
|
|---|
| 9472 | << Calculating on displaced geometry 24 (of 54) >>
|
|---|
| 9473 | << Calculating on displaced geometry 25 (of 54) >>
|
|---|
| 9474 | << Calculating on displaced geometry 28 (of 54) >>
|
|---|
| 9475 | << Calculating on displaced geometry 30 (of 54) >>
|
|---|
| 9476 | << Calculating on displaced geometry 23 (of 54) >>
|
|---|
| 9477 | << Calculating on displaced geometry 27 (of 54) >>
|
|---|
| 9478 | << Calculating on displaced geometry 18 (of 54) >>
|
|---|
| 9479 | << Calculating on displaced geometry 4 (of 54) >>
|
|---|
| 9480 | << Calculating on displaced geometry 10 (of 54) >>
|
|---|
| 9481 | << Calculating on displaced geometry 7 (of 54) >>
|
|---|
| 9482 | << Calculating on displaced geometry 15 (of 54) >>
|
|---|
| 9483 | << Calculating on displaced geometry 3 (of 54) >>
|
|---|
| 9484 | << Calculating on displaced geometry 2 (of 54) >>
|
|---|
| 9485 | << Calculating on displaced geometry 20 (of 54) >>
|
|---|
| 9486 | << Calculating on displaced geometry 9 (of 54) >>
|
|---|
| 9487 | << Calculating on displaced geometry 11 (of 54) >>
|
|---|
| 9488 | << Calculating on displaced geometry 19 (of 54) >>
|
|---|
| 9489 | << Calculating on displaced geometry 26 (of 54) >>
|
|---|
| 9490 | << Calculating on displaced geometry 5 (of 54) >>
|
|---|
| 9491 | << Calculating on displaced geometry 1 (of 54) >>
|
|---|
| 9492 | << Calculating on displaced geometry 6 (of 54) >>
|
|---|
| 9493 | << Calculating on displaced geometry 31 (of 54) >>
|
|---|
| 9494 | << Calculating on displaced geometry 32 (of 54) >>
|
|---|
| 9495 | << Calculating on displaced geometry 33 (of 54) >>
|
|---|
| 9496 | << Calculating on displaced geometry 34 (of 54) >>
|
|---|
| 9497 | << Calculating on displaced geometry 35 (of 54) >>
|
|---|
| 9498 | << Calculating on displaced geometry 36 (of 54) >>
|
|---|
| 9499 | << Calculating on displaced geometry 37 (of 54) >>
|
|---|
| 9500 | << Calculating on displaced geometry 38 (of 54) >>
|
|---|
| 9501 | << Calculating on displaced geometry 39 (of 54) >>
|
|---|
| 9502 | << Calculating on displaced geometry 40 (of 54) >>
|
|---|
| 9503 | << Calculating on displaced geometry 41 (of 54) >>
|
|---|
| 9504 | << Calculating on displaced geometry 42 (of 54) >>
|
|---|
| 9505 | << Calculating on displaced geometry 43 (of 54) >>
|
|---|
| 9506 | << Calculating on displaced geometry 44 (of 54) >>
|
|---|
| 9507 | << Calculating on displaced geometry 45 (of 54) >>
|
|---|
| 9508 | << Calculating on displaced geometry 46 (of 54) >>
|
|---|
| 9509 | << Calculating on displaced geometry 47 (of 54) >>
|
|---|
| 9510 | << Calculating on displaced geometry 48 (of 54) >>
|
|---|
| 9511 | << Calculating on displaced geometry 49 (of 54) >>
|
|---|
| 9512 | << Calculating on displaced geometry 50 (of 54) >>
|
|---|
| 9513 | << Calculating on displaced geometry 51 (of 54) >>
|
|---|
| 9514 | << Calculating on displaced geometry 52 (of 54) >>
|
|---|
| 9515 | << Calculating on displaced geometry 53 (of 54) >>
|
|---|
| 9516 | << Calculating on displaced geometry 54 (of 54) >>
|
|---|
| 9517 |
|
|---|
| 9518 | ------------------------------
|
|---|
| 9519 | CARTESIAN GRADIENT (NUMERICAL)
|
|---|
| 9520 | -------------------------------
|
|---|
| 9521 | 1 S : -0.000000287 0.000000019 -0.000000308
|
|---|
| 9522 | 2 H : 0.000000067 0.000000329 0.000000594
|
|---|
| 9523 | 3 H : 0.000000336 -0.000000104 0.000000060
|
|---|
| 9524 | 4 N : 0.000002297 -0.000000021 -0.000009167
|
|---|
| 9525 | 5 H : -0.000001473 -0.000004342 0.000001650
|
|---|
| 9526 | 6 H : -0.000000122 0.000004431 0.000000773
|
|---|
| 9527 | 7 C : -0.000000871 0.000002253 0.000008011
|
|---|
| 9528 | 8 H : -0.000000590 -0.000000722 -0.000001178
|
|---|
| 9529 | 9 H : -0.000000151 -0.000001090 -0.000000211
|
|---|
| 9530 | 10 H : 0.000000793 -0.000000751 -0.000000224
|
|---|
| 9531 |
|
|---|
| 9532 | Norm of the cartesian gradient ... 0.000014451
|
|---|
| 9533 | RMS gradient ... 0.000002638
|
|---|
| 9534 | MAX gradient ... 0.000009167
|
|---|
| 9535 |
|
|---|
| 9536 | -------
|
|---|
| 9537 | TIMINGS
|
|---|
| 9538 | -------
|
|---|
| 9539 |
|
|---|
| 9540 | Total numerical gradient time ... 9628.030 sec
|
|---|
| 9541 |
|
|---|
| 9542 | ------------------------------------------------------------------------------
|
|---|
| 9543 | ORCA GEOMETRY RELAXATION STEP
|
|---|
| 9544 | ------------------------------------------------------------------------------
|
|---|
| 9545 |
|
|---|
| 9546 | Reading the OPT-File .... done
|
|---|
| 9547 | Getting information on internals .... done
|
|---|
| 9548 | Copying old internal coords+grads .... done
|
|---|
| 9549 | Making the new internal coordinates .... (new redundants).... done
|
|---|
| 9550 | Validating the new internal coordinates .... (new redundants).... done
|
|---|
| 9551 | Calculating the B-matrix .... done
|
|---|
| 9552 | Calculating the G,G- and P matrices .... done
|
|---|
| 9553 | Transforming gradient to internals .... done
|
|---|
| 9554 | Projecting the internal gradient .... done
|
|---|
| 9555 | Number of atoms .... 10
|
|---|
| 9556 | Number of internal coordinates .... 139
|
|---|
| 9557 | Current Energy .... -494.656925711 Eh
|
|---|
| 9558 | Current gradient norm .... 0.000014451 Eh/bohr
|
|---|
| 9559 | Maximum allowed component of the step .... 0.000
|
|---|
| 9560 | Current trust radius .... 0.300
|
|---|
| 9561 | Updating the Hessian (BFGS) .... done
|
|---|
| 9562 | Forming the augmented Hessian .... done
|
|---|
| 9563 | Diagonalizing the augmented Hessian .... done
|
|---|
| 9564 | Last element of RFO vector .... 0.999999984
|
|---|
| 9565 | Lowest eigenvalues of augmented Hessian:
|
|---|
| 9566 | -0.000000001 0.004345476 0.008371337 0.008470553 0.019800336
|
|---|
| 9567 | Length of the computed step .... 0.000179451
|
|---|
| 9568 | The final length of the internal step .... 0.000011280
|
|---|
| 9569 | Converting the step to cartesian space:
|
|---|
| 9570 | Initial RMS(Int)= 0.0000009567
|
|---|
| 9571 | Transforming coordinates:
|
|---|
| 9572 | Iter 0: RMS(Cart)= 0.0000009093 RMS(Int)= 0.0000007882
|
|---|
| 9573 | Iter 1: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000
|
|---|
| 9574 | done
|
|---|
| 9575 | Storing new coordinates .... done
|
|---|
| 9576 |
|
|---|
| 9577 | .--------------------.
|
|---|
| 9578 | ----------------------|Geometry convergence|-------------------------
|
|---|
| 9579 | Item value Tolerance Converged
|
|---|
| 9580 | ---------------------------------------------------------------------
|
|---|
| 9581 | Energy change 0.0000000002 0.0000000010 YES
|
|---|
| 9582 | RMS gradient 0.0000003854 0.0000080000 YES
|
|---|
| 9583 | MAX gradient 0.0000010936 0.0000010000 NO
|
|---|
| 9584 | RMS step 0.0000009567 0.0001000000 YES
|
|---|
| 9585 | MAX step 0.0000010000 0.0000010000 YES
|
|---|
| 9586 | ........................................................
|
|---|
| 9587 | Max(Bonds) 0.0000 Max(Angles) 0.00
|
|---|
| 9588 | Max(Dihed) 0.00 Max(Improp) 0.00
|
|---|
| 9589 | ---------------------------------------------------------------------
|
|---|
| 9590 |
|
|---|
| 9591 | The optimization has not yet converged - more geometry cycles are needed
|
|---|
| 9592 |
|
|---|
| 9593 |
|
|---|
| 9594 | ---------------------------------------------------------------------------
|
|---|
| 9595 | Redundant Internal Coordinates
|
|---|
| 9596 | (Angstroem and degrees)
|
|---|
| 9597 |
|
|---|
| 9598 | Definition Value dE/dq Step New-Value
|
|---|
| 9599 | ----------------------------------------------------------------------------
|
|---|
| 9600 | 1. B(H 1,S 0) 1.3518 0.000000 -0.0000 1.3518
|
|---|
| 9601 | 2. B(H 2,S 0) 1.3390 -0.000000 0.0000 1.3390
|
|---|
| 9602 | 3. B(N 3,H 1) 2.1471 0.000000 -0.0000 2.1471
|
|---|
| 9603 | 4. B(H 4,N 3) 1.0145 -0.000000 0.0000 1.0145
|
|---|
| 9604 | 5. B(H 4,H 1) 2.7675 0.000000 -0.0000 2.7675
|
|---|
| 9605 | 6. B(H 5,H 1) 2.7677 -0.000000 0.0000 2.7677
|
|---|
| 9606 | 7. B(H 5,N 3) 1.0145 0.000000 0.0000 1.0145
|
|---|
| 9607 | 8. B(C 6,H 1) 2.6940 -0.000000 -0.0000 2.6940
|
|---|
| 9608 | 9. B(C 6,N 3) 1.4721 0.000000 -0.0000 1.4721
|
|---|
| 9609 | 10. B(H 7,C 6) 1.0957 -0.000000 0.0000 1.0957
|
|---|
| 9610 | 11. B(H 8,C 6) 1.0919 -0.000000 0.0000 1.0919
|
|---|
| 9611 | 12. B(H 8,H 1) 2.7008 0.000000 -0.0000 2.7008
|
|---|
| 9612 | 13. B(H 9,H 1) 2.7010 0.000000 -0.0000 2.7010
|
|---|
| 9613 | 14. B(H 9,C 6) 1.0919 0.000000 0.0000 1.0919
|
|---|
| 9614 | 15. A(H 1,S 0,H 2) 92.94 -0.000001 0.00 92.94
|
|---|
| 9615 | 16. A(S 0,H 1,H 9) 114.10 -0.000000 0.00 114.10
|
|---|
| 9616 | 17. A(S 0,H 1,H 5) 160.66 0.000000 0.00 160.66
|
|---|
| 9617 | 18. A(H 5,H 1,H 9) 52.27 0.000000 -0.00 52.27
|
|---|
| 9618 | 19. A(N 3,H 1,C 6) 33.02 0.000000 -0.00 33.02
|
|---|
| 9619 | 20. A(H 8,H 1,H 9) 38.08 -0.000000 0.00 38.08
|
|---|
| 9620 | 21. A(S 0,H 1,H 4) 160.66 -0.000000 0.00 160.66
|
|---|
| 9621 | 22. A(S 0,H 1,H 8) 114.10 -0.000000 -0.00 114.10
|
|---|
| 9622 | 23. A(N 3,H 1,H 5) 18.95 0.000000 -0.00 18.95
|
|---|
| 9623 | 24. A(H 4,H 1,H 9) 65.14 -0.000000 0.00 65.14
|
|---|
| 9624 | 25. A(H 5,H 1,H 8) 65.14 0.000000 -0.00 65.14
|
|---|
| 9625 | 26. A(N 3,H 1,H 8) 49.68 0.000000 -0.00 49.68
|
|---|
| 9626 | 27. A(H 4,H 1,H 8) 52.27 -0.000000 0.00 52.27
|
|---|
| 9627 | 28. A(C 6,H 1,H 8) 23.35 -0.000000 0.00 23.35
|
|---|
| 9628 | 29. A(H 5,H 1,C 6) 44.17 0.000000 -0.00 44.17
|
|---|
| 9629 | 30. A(N 3,H 1,H 4) 18.95 -0.000000 0.00 18.95
|
|---|
| 9630 | 31. A(C 6,H 1,H 9) 23.35 0.000000 0.00 23.35
|
|---|
| 9631 | 32. A(N 3,H 1,H 9) 49.67 0.000000 0.00 49.67
|
|---|
| 9632 | 33. A(H 4,H 1,C 6) 44.17 -0.000000 0.00 44.17
|
|---|
| 9633 | 34. A(H 4,H 1,H 5) 34.13 0.000000 -0.00 34.13
|
|---|
| 9634 | 35. A(S 0,H 1,C 6) 129.38 -0.000000 -0.00 129.38
|
|---|
| 9635 | 36. A(S 0,H 1,N 3) 162.39 -0.000000 -0.00 162.39
|
|---|
| 9636 | 37. A(H 4,N 3,C 6) 110.07 -0.000001 0.00 110.07
|
|---|
| 9637 | 38. A(H 1,N 3,C 6) 94.36 -0.000000 0.00 94.36
|
|---|
| 9638 | 39. A(H 1,N 3,H 5) 117.64 -0.000000 0.00 117.64
|
|---|
| 9639 | 40. A(H 1,N 3,H 4) 117.62 0.000000 0.00 117.62
|
|---|
| 9640 | 41. A(H 5,N 3,C 6) 110.07 0.000001 -0.00 110.07
|
|---|
| 9641 | 42. A(H 4,N 3,H 5) 106.36 0.000000 -0.00 106.36
|
|---|
| 9642 | 43. A(H 1,H 4,N 3) 43.42 -0.000000 -0.00 43.42
|
|---|
| 9643 | 44. A(H 1,H 5,N 3) 43.41 0.000000 -0.00 43.41
|
|---|
| 9644 | 45. A(H 7,C 6,H 8) 108.43 -0.000000 0.00 108.43
|
|---|
| 9645 | 46. A(H 1,C 6,H 9) 78.68 0.000000 -0.00 78.68
|
|---|
| 9646 | 47. A(H 1,C 6,H 8) 78.67 0.000000 -0.00 78.67
|
|---|
| 9647 | 48. A(H 1,C 6,H 7) 167.07 0.000000 -0.00 167.07
|
|---|
| 9648 | 49. A(N 3,C 6,H 8) 108.88 0.000001 -0.00 108.88
|
|---|
| 9649 | 50. A(H 1,C 6,N 3) 52.62 0.000000 -0.00 52.62
|
|---|
| 9650 | 51. A(H 8,C 6,H 9) 107.58 0.000000 0.00 107.58
|
|---|
| 9651 | 52. A(N 3,C 6,H 7) 114.44 0.000000 -0.00 114.44
|
|---|
| 9652 | 53. A(H 7,C 6,H 9) 108.43 -0.000000 0.00 108.43
|
|---|
| 9653 | 54. A(N 3,C 6,H 9) 108.88 -0.000000 -0.00 108.88
|
|---|
| 9654 | 55. A(H 1,H 8,C 6) 77.98 -0.000000 0.00 77.98
|
|---|
| 9655 | 56. A(H 1,H 9,C 6) 77.97 -0.000000 0.00 77.97
|
|---|
| 9656 | 57. D(H 9,H 1,S 0,H 2) -159.08 -0.000000 0.00 -159.08
|
|---|
| 9657 | 58. D(C 6,H 1,S 0,H 2) 179.98 -0.000000 0.00 179.98
|
|---|
| 9658 | 59. D(H 8,H 1,S 0,H 2) 159.04 -0.000000 0.00 159.04
|
|---|
| 9659 | 60. D(H 4,H 1,S 0,H 2) 117.59 0.000000 -0.00 117.59
|
|---|
| 9660 | 61. D(N 3,H 1,S 0,H 2) 179.98 0.000000 -0.00 179.98
|
|---|
| 9661 | 62. D(H 5,H 1,S 0,H 2) -117.64 0.000000 -0.00 -117.64
|
|---|
| 9662 | 63. D(H 4,N 3,H 1,C 6) -115.36 0.000001 -0.00 -115.36
|
|---|
| 9663 | 64. D(H 4,N 3,H 1,S 0) -115.36 0.000000 -0.00 -115.36
|
|---|
| 9664 | 65. D(H 5,N 3,H 1,S 0) 115.37 0.000000 -0.00 115.37
|
|---|
| 9665 | 66. D(C 6,N 3,H 1,H 9) -25.33 -0.000000 0.00 -25.33
|
|---|
| 9666 | 67. D(H 4,N 3,H 1,H 8) -90.03 0.000001 -0.00 -90.03
|
|---|
| 9667 | 68. D(C 6,N 3,H 1,H 4) 115.36 -0.000001 0.00 115.36
|
|---|
| 9668 | 69. D(H 5,N 3,H 1,H 4) -129.27 -0.000000 0.00 -129.27
|
|---|
| 9669 | 70. D(H 5,N 3,H 1,H 9) 90.04 0.000001 -0.00 90.04
|
|---|
| 9670 | 71. D(H 4,N 3,H 1,H 5) 129.27 0.000000 -0.00 129.27
|
|---|
| 9671 | 72. D(C 6,N 3,H 1,S 0) 0.00 -0.000001 0.00 0.00
|
|---|
| 9672 | 73. D(C 6,N 3,H 1,H 5) -115.37 -0.000001 0.00 -115.37
|
|---|
| 9673 | 74. D(H 5,N 3,H 1,H 8) 140.70 0.000001 -0.00 140.70
|
|---|
| 9674 | 75. D(C 6,N 3,H 1,H 8) 25.33 -0.000000 0.00 25.33
|
|---|
| 9675 | 76. D(H 5,N 3,H 1,C 6) 115.37 0.000001 -0.00 115.37
|
|---|
| 9676 | 77. D(H 4,N 3,H 1,H 9) -140.69 0.000001 -0.00 -140.69
|
|---|
| 9677 | 78. D(H 1,H 4,N 3,C 6) -106.41 0.000001 -0.00 -106.41
|
|---|
| 9678 | 79. D(H 1,H 4,N 3,H 5) 134.37 -0.000000 0.00 134.37
|
|---|
| 9679 | 80. D(N 3,H 4,H 1,C 6) 44.96 0.000001 -0.00 44.96
|
|---|
| 9680 | 81. D(N 3,H 4,H 1,H 5) -26.62 -0.000000 -0.00 -26.62
|
|---|
| 9681 | 82. D(N 3,H 4,H 1,S 0) 124.38 0.000000 -0.00 124.38
|
|---|
| 9682 | 83. D(N 3,H 4,H 1,H 9) 32.16 0.000001 -0.00 32.16
|
|---|
| 9683 | 84. D(N 3,H 4,H 1,H 8) 74.56 0.000001 -0.00 74.56
|
|---|
| 9684 | 85. D(N 3,H 5,H 1,S 0) -124.37 -0.000000 0.00 -124.37
|
|---|
| 9685 | 86. D(N 3,H 5,H 1,C 6) -44.95 0.000001 -0.00 -44.95
|
|---|
| 9686 | 87. D(H 1,H 5,N 3,C 6) 106.42 0.000000 -0.00 106.42
|
|---|
| 9687 | 88. D(H 1,H 5,N 3,H 4) -134.37 -0.000000 0.00 -134.37
|
|---|
| 9688 | 89. D(N 3,H 5,H 1,H 9) -74.56 0.000001 -0.00 -74.56
|
|---|
| 9689 | 90. D(N 3,H 5,H 1,H 8) -32.15 0.000001 -0.00 -32.15
|
|---|
| 9690 | 91. D(N 3,H 5,H 1,H 4) 26.63 -0.000000 0.00 26.63
|
|---|
| 9691 | 92. D(H 8,C 6,N 3,H 1) -58.50 0.000000 -0.00 -58.50
|
|---|
| 9692 | 93. D(H 8,C 6,N 3,H 5) 179.95 0.000000 -0.00 179.95
|
|---|
| 9693 | 94. D(H 8,C 6,N 3,H 4) 63.03 -0.000000 0.00 63.03
|
|---|
| 9694 | 95. D(H 7,C 6,N 3,H 5) 58.46 0.000000 0.00 58.46
|
|---|
| 9695 | 96. D(H 7,C 6,N 3,H 4) -58.47 -0.000000 0.00 -58.47
|
|---|
| 9696 | 97. D(H 9,C 6,H 1,H 8) 110.75 -0.000000 0.00 110.75
|
|---|
| 9697 | 98. D(H 9,C 6,H 1,H 4) -149.53 0.000000 0.00 -149.53
|
|---|
| 9698 | 99. D(H 9,C 6,H 1,N 3) -124.62 0.000000 -0.00 -124.62
|
|---|
| 9699 | 100. D(H 9,C 6,H 1,S 0) 55.38 0.000000 0.00 55.38
|
|---|
| 9700 | 101. D(H 8,C 6,H 1,H 9) -110.75 0.000000 -0.00 -110.75
|
|---|
| 9701 | 102. D(H 8,C 6,H 1,H 5) 149.53 0.000000 -0.00 149.53
|
|---|
| 9702 | 103. D(H 8,C 6,H 1,H 4) 99.72 0.000000 0.00 99.72
|
|---|
| 9703 | 104. D(H 8,C 6,H 1,N 3) 124.63 0.000000 -0.00 124.63
|
|---|
| 9704 | 105. D(H 8,C 6,H 1,S 0) -55.37 0.000000 0.00 -55.37
|
|---|
| 9705 | 106. D(H 7,C 6,H 1,H 9) 124.64 -0.000000 0.00 124.64
|
|---|
| 9706 | 107. D(H 7,C 6,H 1,H 8) -124.60 -0.000000 0.00 -124.60
|
|---|
| 9707 | 108. D(H 7,C 6,H 1,H 5) 24.93 -0.000000 0.00 24.93
|
|---|
| 9708 | 109. D(H 7,C 6,H 1,H 4) -24.88 -0.000000 0.00 -24.88
|
|---|
| 9709 | 110. D(H 9,C 6,H 1,H 5) -99.72 0.000000 0.00 -99.72
|
|---|
| 9710 | 111. D(H 7,C 6,H 1,N 3) 0.03 0.000000 0.00 0.03
|
|---|
| 9711 | 112. D(N 3,C 6,H 1,H 9) 124.62 -0.000000 0.00 124.62
|
|---|
| 9712 | 113. D(N 3,C 6,H 1,H 8) -124.63 -0.000000 0.00 -124.63
|
|---|
| 9713 | 114. D(H 7,C 6,N 3,H 1) -179.99 0.000000 0.00 -179.99
|
|---|
| 9714 | 115. D(N 3,C 6,H 1,H 5) 24.90 -0.000000 0.00 24.90
|
|---|
| 9715 | 116. D(N 3,C 6,H 1,S 0) -180.00 -0.000000 0.00 -180.00
|
|---|
| 9716 | 117. D(H 7,C 6,H 1,S 0) -179.97 -0.000000 0.00 -179.97
|
|---|
| 9717 | 118. D(H 9,C 6,N 3,H 4) -179.95 0.000000 0.00 -179.95
|
|---|
| 9718 | 119. D(H 1,C 6,N 3,H 5) -121.55 0.000000 -0.00 -121.55
|
|---|
| 9719 | 120. D(H 1,C 6,N 3,H 4) 121.53 -0.000000 0.00 121.53
|
|---|
| 9720 | 121. D(H 9,C 6,N 3,H 1) 58.52 0.000000 -0.00 58.52
|
|---|
| 9721 | 122. D(H 9,C 6,N 3,H 5) -63.03 0.000001 -0.00 -63.03
|
|---|
| 9722 | 123. D(N 3,C 6,H 1,H 4) -24.91 -0.000000 0.00 -24.91
|
|---|
| 9723 | 124. D(H 1,H 8,C 6,H 7) 168.80 0.000000 -0.00 168.80
|
|---|
| 9724 | 125. D(H 1,H 8,C 6,N 3) 43.71 -0.000000 0.00 43.71
|
|---|
| 9725 | 126. D(C 6,H 8,H 1,H 9) 36.95 0.000000 -0.00 36.95
|
|---|
| 9726 | 127. D(C 6,H 8,H 1,H 5) -22.92 0.000000 -0.00 -22.92
|
|---|
| 9727 | 128. D(C 6,H 8,H 1,H 4) -60.26 0.000000 -0.00 -60.26
|
|---|
| 9728 | 129. D(C 6,H 8,H 1,N 3) -36.02 0.000000 -0.00 -36.02
|
|---|
| 9729 | 130. D(H 1,H 8,C 6,H 9) -74.13 -0.000000 0.00 -74.13
|
|---|
| 9730 | 131. D(C 6,H 8,H 1,S 0) 135.83 0.000000 0.00 135.83
|
|---|
| 9731 | 132. D(H 1,H 9,C 6,H 8) 74.12 0.000000 -0.00 74.12
|
|---|
| 9732 | 133. D(H 1,H 9,C 6,H 7) -168.81 -0.000000 0.00 -168.81
|
|---|
| 9733 | 134. D(H 1,H 9,C 6,N 3) -43.72 -0.000000 0.00 -43.72
|
|---|
| 9734 | 135. D(C 6,H 9,H 1,H 8) -36.95 0.000000 0.00 -36.95
|
|---|
| 9735 | 136. D(C 6,H 9,H 1,H 5) 60.26 0.000000 -0.00 60.26
|
|---|
| 9736 | 137. D(C 6,H 9,H 1,H 4) 22.92 -0.000000 0.00 22.92
|
|---|
| 9737 | 138. D(C 6,H 9,H 1,N 3) 36.03 0.000000 -0.00 36.03
|
|---|
| 9738 | 139. D(C 6,H 9,H 1,S 0) -135.82 0.000000 0.00 -135.82
|
|---|
| 9739 | ----------------------------------------------------------------------------
|
|---|
| 9740 |
|
|---|
| 9741 | *************************************************************
|
|---|
| 9742 | * GEOMETRY OPTIMIZATION CYCLE 3 *
|
|---|
| 9743 | *************************************************************
|
|---|
| 9744 | ---------------------------------
|
|---|
| 9745 | CARTESIAN COORDINATES (ANGSTROEM)
|
|---|
| 9746 | ---------------------------------
|
|---|
| 9747 | S 0.000001 -0.000000 0.000001
|
|---|
| 9748 | H 1.351776 -0.000000 0.000000
|
|---|
| 9749 | H -0.068609 1.337239 -0.000001
|
|---|
| 9750 | N 3.398301 -0.649471 0.000248
|
|---|
| 9751 | H 3.963091 -0.424510 0.812383
|
|---|
| 9752 | H 3.963348 -0.425085 -0.811866
|
|---|
| 9753 | C 3.060967 -2.082440 0.000794
|
|---|
| 9754 | H 3.928087 -2.752331 0.001158
|
|---|
| 9755 | H 2.454596 -2.302269 0.881840
|
|---|
| 9756 | H 2.454802 -2.302996 -0.880215
|
|---|
| 9757 |
|
|---|
| 9758 | ----------------------------
|
|---|
| 9759 | CARTESIAN COORDINATES (A.U.)
|
|---|
| 9760 | ----------------------------
|
|---|
| 9761 | NO LB ZA FRAG MASS X Y Z
|
|---|
| 9762 | 0 S 16.0000 0 31.972 0.000002 -0.000001 0.000001
|
|---|
| 9763 | 1 H 1.0000 0 1.008 2.554487 -0.000001 0.000001
|
|---|
| 9764 | 2 H 1.0000 0 1.008 -0.129651 2.527016 -0.000001
|
|---|
| 9765 | 3 N 7.0000 0 14.003 6.421859 -1.227322 0.000470
|
|---|
| 9766 | 4 H 1.0000 0 1.008 7.489157 -0.802208 1.535182
|
|---|
| 9767 | 5 H 1.0000 0 1.008 7.489642 -0.803294 -1.534204
|
|---|
| 9768 | 6 C 6.0000 0 12.000 5.784390 -3.935241 0.001500
|
|---|
| 9769 | 7 H 1.0000 0 1.008 7.423008 -5.201151 0.002188
|
|---|
| 9770 | 8 H 1.0000 0 1.008 4.638514 -4.350658 1.666436
|
|---|
| 9771 | 9 H 1.0000 0 1.008 4.638904 -4.352033 -1.663365
|
|---|
| 9772 |
|
|---|
| 9773 | --------------------------------
|
|---|
| 9774 | INTERNAL COORDINATES (ANGSTROEM)
|
|---|
| 9775 | --------------------------------
|
|---|
| 9776 | S 0 0 0 0.000000000000 0.00000000 0.00000000
|
|---|
| 9777 | H 1 0 0 1.351775372595 0.00000000 0.00000000
|
|---|
| 9778 | H 1 2 0 1.338998708662 92.93709627 0.00000000
|
|---|
| 9779 | N 2 1 3 2.147108662397 162.39302149 179.97811206
|
|---|
| 9780 | H 4 2 1 1.014474051418 117.62396645 244.64056520
|
|---|
| 9781 | H 4 2 1 1.014473154958 117.63871209 115.37177299
|
|---|
| 9782 | C 4 2 1 1.472139789351 94.36022488 0.00000000
|
|---|
| 9783 | H 7 4 2 1.095741392307 114.44103668 180.00624012
|
|---|
| 9784 | H 7 4 2 1.091903854255 108.87597344 301.49682379
|
|---|
| 9785 | H 7 4 2 1.091905338979 108.87639954 58.51698827
|
|---|
| 9786 |
|
|---|
| 9787 | ---------------------------
|
|---|
| 9788 | INTERNAL COORDINATES (A.U.)
|
|---|
| 9789 | ---------------------------
|
|---|
| 9790 | S 0 0 0 0.000000000000 0.00000000 0.00000000
|
|---|
| 9791 | H 1 0 0 2.554485248784 0.00000000 0.00000000
|
|---|
| 9792 | H 1 2 0 2.530340853046 92.93709627 0.00000000
|
|---|
| 9793 | N 2 1 3 4.057447351699 162.39302149 179.97811206
|
|---|
| 9794 | H 4 2 1 1.917078127149 117.62396645 244.64056520
|
|---|
| 9795 | H 4 2 1 1.917076433086 117.63871209 115.37177299
|
|---|
| 9796 | C 4 2 1 2.781941032723 94.36022488 0.00000000
|
|---|
| 9797 | H 7 4 2 2.070651145062 114.44103668 180.00624012
|
|---|
| 9798 | H 7 4 2 2.063399249114 108.87597344 301.49682379
|
|---|
| 9799 | H 7 4 2 2.063402054836 108.87639954 58.51698827
|
|---|
| 9800 |
|
|---|
| 9801 |
|
|---|
| 9802 |
|
|---|
| 9803 | ************************************************************
|
|---|
| 9804 | * Program running with 30 parallel MPI-processes *
|
|---|
| 9805 | * working on a common directory *
|
|---|
| 9806 | ************************************************************
|
|---|
| 9807 | ------------------------------------------------------------------------------
|
|---|
| 9808 | ___
|
|---|
| 9809 | / \ - P O W E R E D B Y -
|
|---|
| 9810 | / \
|
|---|
| 9811 | | | | _ _ __ _____ __ __
|
|---|
| 9812 | | | | | | | | / \ | _ \ | | / |
|
|---|
| 9813 | \ \/ | | | | / \ | | | | | | / /
|
|---|
| 9814 | / \ \ | |__| | / /\ \ | |_| | | |/ /
|
|---|
| 9815 | | | | | __ | / /__\ \ | / | \
|
|---|
| 9816 | | | | | | | | | __ | | \ | |\ \
|
|---|
| 9817 | \ / | | | | | | | | | |\ \ | | \ \
|
|---|
| 9818 | \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|---|
| 9819 |
|
|---|
| 9820 | - O R C A' S B I G F R I E N D -
|
|---|
| 9821 | &
|
|---|
| 9822 | - I N T E G R A L F E E D E R -
|
|---|
| 9823 |
|
|---|
| 9824 | v1 FN, 2020, v2 2021
|
|---|
| 9825 | ------------------------------------------------------------------------------
|
|---|
| 9826 |
|
|---|
| 9827 |
|
|---|
| 9828 | Reading SHARK input file ma.h2s-opt-freq-ccsdt-tz-mo2.SHARKINP.tmp ... ok
|
|---|
| 9829 | ----------------------
|
|---|
| 9830 | SHARK INTEGRAL PACKAGE
|
|---|
| 9831 | ----------------------
|
|---|
| 9832 |
|
|---|
| 9833 | Number of atoms ... 10
|
|---|
| 9834 | Number of basis functions ... 345
|
|---|
| 9835 | Number of shells ... 135
|
|---|
| 9836 | Maximum angular momentum ... 3
|
|---|
| 9837 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 9838 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 9839 | Printlevel ... 1
|
|---|
| 9840 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 9841 | Coulomb Range Separation ... NOT USED
|
|---|
| 9842 | Exchange Range Separation ... NOT USED
|
|---|
| 9843 | Finite Nucleus Model ... NOT USED
|
|---|
| 9844 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 9845 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 9846 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 9847 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 9848 | Integral threshold ... 1.000000e-12
|
|---|
| 9849 | Primitive cut-off ... 1.000000e-14
|
|---|
| 9850 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 9851 |
|
|---|
| 9852 | Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 135
|
|---|
| 9853 | Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 108
|
|---|
| 9854 | Organizing shell pair data ... done ( 0.1 sec)
|
|---|
| 9855 | Shell pair information
|
|---|
| 9856 | Total number of shell pairs ... 9180
|
|---|
| 9857 | Shell pairs after pre-screening ... 8302
|
|---|
| 9858 | Total number of primitive shell pairs ... 11808
|
|---|
| 9859 | Primitive shell pairs kept ... 10191
|
|---|
| 9860 | la=0 lb=0: 1884 shell pairs
|
|---|
| 9861 | la=1 lb=0: 2310 shell pairs
|
|---|
| 9862 | la=1 lb=1: 727 shell pairs
|
|---|
| 9863 | la=2 lb=0: 1444 shell pairs
|
|---|
| 9864 | la=2 lb=1: 875 shell pairs
|
|---|
| 9865 | la=2 lb=2: 293 shell pairs
|
|---|
| 9866 | la=3 lb=0: 377 shell pairs
|
|---|
| 9867 | la=3 lb=1: 227 shell pairs
|
|---|
| 9868 | la=3 lb=2: 144 shell pairs
|
|---|
| 9869 | la=3 lb=3: 21 shell pairs
|
|---|
| 9870 |
|
|---|
| 9871 | Calculating one electron integrals ... done ( 0.0 sec)
|
|---|
| 9872 | Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.394351545477 Eh
|
|---|
| 9873 |
|
|---|
| 9874 | SHARK setup successfully completed in 0.3 seconds
|
|---|
| 9875 |
|
|---|
| 9876 | Maximum memory used throughout the entire GTOINT-calculation: 52.8 MB
|
|---|
| 9877 |
|
|---|
| 9878 |
|
|---|
| 9879 | ************************************************************
|
|---|
| 9880 | * Program running with 30 parallel MPI-processes *
|
|---|
| 9881 | * working on a common directory *
|
|---|
| 9882 | ************************************************************
|
|---|
| 9883 |
|
|---|
| 9884 | Diagonalization of the overlap matrix:
|
|---|
| 9885 | Smallest eigenvalue ... 2.484e-05
|
|---|
| 9886 | Time for diagonalization ... 0.010 sec
|
|---|
| 9887 | Threshold for overlap eigenvalues ... 1.000e-08
|
|---|
| 9888 | Number of eigenvalues below threshold ... 0
|
|---|
| 9889 | Time for construction of square roots ... 0.007 sec
|
|---|
| 9890 | Total time needed ... 0.018 sec
|
|---|
| 9891 |
|
|---|
| 9892 | --------------
|
|---|
| 9893 | SCF ITERATIONS
|
|---|
| 9894 | --------------
|
|---|
| 9895 | ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
|
|---|
| 9896 | *** Starting incremental Fock matrix formation ***
|
|---|
| 9897 | *** Initiating the SOSCF procedure ***
|
|---|
| 9898 | *** Re-Reading the Fockian ***
|
|---|
| 9899 | *** Removing any level shift ***
|
|---|
| 9900 | ITER Energy Delta-E Grad Rot Max-DP RMS-DP
|
|---|
| 9901 | 0 -493.97238158 -493.9723815792 0.000000 0.000000 0.000000 0.000000
|
|---|
| 9902 | *** Restarting incremental Fock matrix formation ***
|
|---|
| 9903 | **** Energy Check signals convergence ****
|
|---|
| 9904 | ***Rediagonalizing the Fockian in SOSCF/NRSCF***
|
|---|
| 9905 |
|
|---|
| 9906 | *****************************************************
|
|---|
| 9907 | * SUCCESS *
|
|---|
| 9908 | * SCF CONVERGED AFTER 1 CYCLES *
|
|---|
| 9909 | *****************************************************
|
|---|
| 9910 |
|
|---|
| 9911 | Total Energy : -493.97238158 Eh -13441.67186 eV
|
|---|
| 9912 | Last Energy change ... -1.0232e-12 Tolerance : 1.0000e-09
|
|---|
| 9913 | Last MAX-Density change ... 1.7921e-07 Tolerance : 1.0000e-08
|
|---|
| 9914 | **** THE GBW FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.gbw) ****
|
|---|
| 9915 | **** DENSITY ma.h2s-opt-freq-ccsdt-tz-mo2.scfp WAS UPDATED ****
|
|---|
| 9916 | **** ENERGY FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.en.tmp) ****
|
|---|
| 9917 | **** THE GBW FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.gbw) ****
|
|---|
| 9918 | **** DENSITY ma.h2s-opt-freq-ccsdt-tz-mo2.scfp WAS UPDATED ****
|
|---|
| 9919 | Total SCF time: 0 days 0 hours 0 min 2 sec
|
|---|
| 9920 |
|
|---|
| 9921 | Maximum memory used throughout the entire SCF-calculation: 234.8 MB
|
|---|
| 9922 |
|
|---|
| 9923 |
|
|---|
| 9924 | ************************************************************
|
|---|
| 9925 | * Program running with 30 parallel MPI-processes *
|
|---|
| 9926 | * working on a common directory *
|
|---|
| 9927 | ************************************************************
|
|---|
| 9928 |
|
|---|
| 9929 |
|
|---|
| 9930 | --------------------------------------------------------------------------------
|
|---|
| 9931 | ORCA-MATRIX DRIVEN CI
|
|---|
| 9932 | --------------------------------------------------------------------------------
|
|---|
| 9933 |
|
|---|
| 9934 | --------------------------------
|
|---|
| 9935 | AUTOMATIC CHOICE OF INCORE LEVEL
|
|---|
| 9936 | --------------------------------
|
|---|
| 9937 |
|
|---|
| 9938 | Memory available ... 6000.00 MB
|
|---|
| 9939 | Memory needed for S+T ... 127.04 MB
|
|---|
| 9940 | Memory needed for J+K ... 254.38 MB
|
|---|
| 9941 | Memory needed for DIIS ... 1778.60 MB
|
|---|
| 9942 | Memory needed for 3-ext ... 2046.81 MB
|
|---|
| 9943 | Memory needed for 4-ext ... 27073.67 MB
|
|---|
| 9944 | Memory needed for triples ... 930.37 MB
|
|---|
| 9945 | -> Final InCoreLevel ... 4
|
|---|
| 9946 | -> check shows that triples correction can be computed
|
|---|
| 9947 |
|
|---|
| 9948 |
|
|---|
| 9949 | Wavefunction type
|
|---|
| 9950 | -----------------
|
|---|
| 9951 | Correlation treatment ... CCSD
|
|---|
| 9952 | Single excitations ... ON
|
|---|
| 9953 | Orbital optimization ... OFF
|
|---|
| 9954 | Calculation of Z vector ... OFF
|
|---|
| 9955 | Calculation of Brueckner orbitals ... OFF
|
|---|
| 9956 | Perturbative triple excitations ... ON
|
|---|
| 9957 | Calculation of F12 correction ... OFF
|
|---|
| 9958 | Frozen core treatment ... chemical core (14 el)
|
|---|
| 9959 | Reference Wavefunction ... RHF
|
|---|
| 9960 | Internal Orbitals: 7 ... 17 ( 11 MO's/ 22 electrons)
|
|---|
| 9961 | Virtual Orbitals: 18 ... 307 (290 MO's )
|
|---|
| 9962 | Number of AO's ... 308
|
|---|
| 9963 | Number of electrons ... 36
|
|---|
| 9964 | Number of correlated electrons ... 22
|
|---|
| 9965 |
|
|---|
| 9966 | Algorithmic settings
|
|---|
| 9967 | --------------------
|
|---|
| 9968 | Integral transformation ... AO direct full transformation
|
|---|
| 9969 | K(C) Formation ... FULL-MO TRAFO
|
|---|
| 9970 | Maximum number of iterations ... 50
|
|---|
| 9971 | Convergence tolerance (max. residuum) ... 1.000e-06
|
|---|
| 9972 | Level shift for amplitude update ... 2.000e-01
|
|---|
| 9973 | Maximum number of DIIS vectors ... 7
|
|---|
| 9974 | DIIS turned on at iteration ... 0
|
|---|
| 9975 | Damping before turning on DIIS ... 0.500
|
|---|
| 9976 | Damping after turning on DIIS ... 0.000
|
|---|
| 9977 | Pair specific amplitude update ... OFF
|
|---|
| 9978 | Natural orbital iterations ... OFF
|
|---|
| 9979 | Perturbative natural orbital generation ... OFF
|
|---|
| 9980 | Printlevel ... 2
|
|---|
| 9981 |
|
|---|
| 9982 | Memory handling:
|
|---|
| 9983 | ----------------
|
|---|
| 9984 | Maximum memory for working arrays ... 6000 MB
|
|---|
| 9985 | Data storage in matrix containers ... UNCOMPRESSED
|
|---|
| 9986 | Data type for integral storage ... DOUBLE
|
|---|
| 9987 | In-Core Storage of quantities:
|
|---|
| 9988 | Amplitudes+Sigma Vector ... YES
|
|---|
| 9989 | J+K operators ... YES
|
|---|
| 9990 | DIIS vectors ... YES
|
|---|
| 9991 | 3-external integrals ... YES
|
|---|
| 9992 | 4-external integrals ... NO
|
|---|
| 9993 |
|
|---|
| 9994 |
|
|---|
| 9995 | Initializing the integral package ... done
|
|---|
| 9996 | Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1
|
|---|
| 9997 |
|
|---|
| 9998 | --------------------------
|
|---|
| 9999 | CLOSED-SHELL FOCK OPERATOR
|
|---|
| 10000 | --------------------------
|
|---|
| 10001 |
|
|---|
| 10002 | Restoring SHARK [2] ... ok
|
|---|
| 10003 | Recanonicalizing the internal orbitals
|
|---|
| 10004 | Recanonicalizing the virtual orbitals
|
|---|
| 10005 | Time needed for Fock operator ... 1.953 sec
|
|---|
| 10006 | Reference energy ... -493.972381579
|
|---|
| 10007 |
|
|---|
| 10008 | ------------------------------
|
|---|
| 10009 | PARTIAL COULOMB TRANSFORMATION
|
|---|
| 10010 | ------------------------------
|
|---|
| 10011 |
|
|---|
| 10012 | Transformation type ... one-operator
|
|---|
| 10013 | Dimension of the basis ... 308
|
|---|
| 10014 | Number of internal MOs ... 301 (7-307)
|
|---|
| 10015 | Pair cutoff ... 0.000e+00 Eh
|
|---|
| 10016 | Number of AO pairs included in the trafo ... 47586
|
|---|
| 10017 | Total Number of distinct AO pairs ... 47586
|
|---|
| 10018 | Memory devoted for trafo ... 6000.0 MB
|
|---|
| 10019 | Max. Number of MO pairs treated together ... 16526
|
|---|
| 10020 | Max. Number of MOs treated per batch ... 53
|
|---|
| 10021 | Number Format for Storage ... Double (8 Byte)
|
|---|
| 10022 | AO-integral source ... DIRECT
|
|---|
| 10023 | Integral package used ... LIBINT
|
|---|
| 10024 |
|
|---|
| 10025 | Starting integral evaluation:
|
|---|
| 10026 | <ss|**>: 5642082 b 0 skpd 0.513 s ( 0.000 ms/b)
|
|---|
| 10027 | <sp|**>: <sd|**>: 8486199 b 0 skpd 0.979 s ( 0.000 ms/b)
|
|---|
| 10028 | 5959377 b 0 skpd 0.967 s ( 0.000 ms/b)
|
|---|
| 10029 | <sf|**>: <pp|**>: 1517247 b 0 skpd 0.415 s ( 0.000 ms/b)
|
|---|
| 10030 | 3357558 b 0 skpd 0.899 s ( 0.000 ms/b)
|
|---|
| 10031 | <pd|**>: 4563279 b 0 skpd 1.826 s ( 0.000 ms/b)
|
|---|
| 10032 | <pf|**>: 1165338 b 0 skpd 0.738 s ( 0.001 ms/b)
|
|---|
| 10033 | <dd|**>: 1644165 b 0 skpd 1.121 s ( 0.001 ms/b)
|
|---|
| 10034 | <df|**>: 824967 b 0 skpd 0.849 s ( 0.001 ms/b)
|
|---|
| 10035 | <ff|**>: 121149 b 0 skpd 0.232 s ( 0.002 ms/b)
|
|---|
| 10036 | Closing buffer AOJ (15.72 GB; CompressionRatio= 1.00)
|
|---|
| 10037 | Collecting buffer AOJ
|
|---|
| 10038 | ... done with AO integral generation
|
|---|
| 10039 | Number of MO pairs included in the trafo ... 45451
|
|---|
| 10040 | ... Now sorting integrals
|
|---|
| 10041 | IBATCH = 1 of 1
|
|---|
| 10042 | Closing buffer JAO (16.11 GB; CompressionRatio= 1.00)
|
|---|
| 10043 | Collecting buffer JAO
|
|---|
| 10044 | TOTAL TIME for half transformation ... 20.841 sec
|
|---|
| 10045 | AO-integral generation ... 3.380 sec
|
|---|
| 10046 | Half transformation ... 5.179 sec
|
|---|
| 10047 | J-integral sorting ... 10.992 sec
|
|---|
| 10048 |
|
|---|
| 10049 | -------------------------- SECOND HALF TRANSFORMATION --------------------------
|
|---|
| 10050 | Formation of (pq|rs) ... ok ( 7.561 sec)
|
|---|
| 10051 | Integral sorting ... ok ( 78.764 sec)
|
|---|
| 10052 |
|
|---|
| 10053 | ------------------
|
|---|
| 10054 | CLOSED SHELL GUESS
|
|---|
| 10055 | ------------------
|
|---|
| 10056 |
|
|---|
| 10057 | Initial guess performed in 0.330 sec
|
|---|
| 10058 | E(0) ... -493.972381579
|
|---|
| 10059 | E(MP2) ... -0.613555342
|
|---|
| 10060 | Initial E(tot) ... -494.585936922
|
|---|
| 10061 | <T|T> ... 0.200801540
|
|---|
| 10062 | Number of pairs included ... 66
|
|---|
| 10063 | Total number of pairs ... 66
|
|---|
| 10064 |
|
|---|
| 10065 | ------------------------------------------------
|
|---|
| 10066 | RHF COUPLED CLUSTER ITERATIONS
|
|---|
| 10067 | ------------------------------------------------
|
|---|
| 10068 |
|
|---|
| 10069 | Number of amplitudes to be optimized ... 5553790
|
|---|
| 10070 |
|
|---|
| 10071 | Iter E(tot) E(Corr) Delta-E Residual Time
|
|---|
| 10072 | 0 -494.585936922 -0.613555342 0.000000000 0.008503483 5.89
|
|---|
| 10073 | *** Turning on DIIS ***
|
|---|
| 10074 | 1 -494.612158206 -0.639776627 -0.026221285 0.001410073 7.72
|
|---|
| 10075 | 2 -494.627609716 -0.655228136 -0.015451509 0.000801655 7.33
|
|---|
| 10076 | 3 -494.630891615 -0.658510035 -0.003281899 0.000331188 7.44
|
|---|
| 10077 | 4 -494.631441901 -0.659060322 -0.000550287 0.000157195 7.54
|
|---|
| 10078 | 5 -494.631517219 -0.659135640 -0.000075318 0.000077813 7.58
|
|---|
| 10079 | 6 -494.631532446 -0.659150866 -0.000015227 0.000038643 7.56
|
|---|
| 10080 | 7 -494.631534472 -0.659152892 -0.000002026 0.000016638 7.71
|
|---|
| 10081 | 8 -494.631534699 -0.659153120 -0.000000227 0.000006671 7.71
|
|---|
| 10082 | 9 -494.631534621 -0.659153042 0.000000078 0.000003176 7.79
|
|---|
| 10083 | 10 -494.631534646 -0.659153067 -0.000000025 0.000001640 7.83
|
|---|
| 10084 | 11 -494.631534647 -0.659153068 -0.000000001 0.000000767 7.89
|
|---|
| 10085 | --- The Coupled-Cluster iterations have converged ---
|
|---|
| 10086 |
|
|---|
| 10087 | ----------------------
|
|---|
| 10088 | COUPLED CLUSTER ENERGY
|
|---|
| 10089 | ----------------------
|
|---|
| 10090 |
|
|---|
| 10091 | E(0) ... -493.972381579
|
|---|
| 10092 | E(CORR) ... -0.659153068
|
|---|
| 10093 | E(TOT) ... -494.631534647
|
|---|
| 10094 | Singles Norm <S|S>**1/2 ... 0.044711641
|
|---|
| 10095 | T1 diagnostic ... 0.009532554
|
|---|
| 10096 |
|
|---|
| 10097 | ------------------
|
|---|
| 10098 | LARGEST AMPLITUDES
|
|---|
| 10099 | ------------------
|
|---|
| 10100 | 17-> 84 17-> 84 0.015899
|
|---|
| 10101 | 17-> 41 17-> 41 0.013558
|
|---|
| 10102 | 15-> 35 15-> 35 0.013328
|
|---|
| 10103 | 17-> 86 17-> 86 0.012914
|
|---|
| 10104 | 15-> 36 15-> 36 0.011792
|
|---|
| 10105 | 15-> 41 15-> 41 0.011311
|
|---|
| 10106 | 17-> 81 17-> 81 0.011117
|
|---|
| 10107 | 10-> 66 10-> 66 0.011038
|
|---|
| 10108 | 12-> 72 12-> 72 0.010799
|
|---|
| 10109 | 15-> 38 15-> 38 0.010726
|
|---|
| 10110 | 15-> 38 15-> 35 0.009869
|
|---|
| 10111 | 15-> 35 15-> 38 0.009869
|
|---|
| 10112 | 17-> 47 17-> 47 0.009680
|
|---|
| 10113 | 15-> 38 15-> 36 0.009268
|
|---|
| 10114 | 15-> 36 15-> 38 0.009268
|
|---|
| 10115 | 17-> 39 17-> 39 0.009241
|
|---|
| 10116 |
|
|---|
| 10117 |
|
|---|
| 10118 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|---|
| 10119 | ! Warning: Densities are linearized densities ! !
|
|---|
| 10120 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|---|
| 10121 |
|
|---|
| 10122 | Trace of internal density part = -0.492605258
|
|---|
| 10123 | Trace of external density part = 0.492605258
|
|---|
| 10124 | ----------------------
|
|---|
| 10125 | RHF TRIPLES CORRECTION (Algorithm 1)
|
|---|
| 10126 | ----------------------
|
|---|
| 10127 |
|
|---|
| 10128 | Multiplier for the singles contribution ... 1.000000000
|
|---|
| 10129 |
|
|---|
| 10130 | 10% done
|
|---|
| 10131 | 20% done
|
|---|
| 10132 | 30% done
|
|---|
| 10133 | 40% done
|
|---|
| 10134 | 50% done
|
|---|
| 10135 | 60% done
|
|---|
| 10136 | 70% done
|
|---|
| 10137 |
|
|---|
| 10138 | Triples Correction (T) ... -0.025391064
|
|---|
| 10139 | Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015))
|
|---|
| 10140 | E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD)
|
|---|
| 10141 | f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000
|
|---|
| 10142 | Scaled triples correction (T) ... -0.025391064
|
|---|
| 10143 |
|
|---|
| 10144 | Final correlation energy ... -0.684544132
|
|---|
| 10145 | E(CCSD) ... -494.631534647
|
|---|
| 10146 | E(CCSD(T)) ... -494.656925711
|
|---|
| 10147 |
|
|---|
| 10148 | NORM = 1.248301760 sqrt= 1.117274255
|
|---|
| 10149 | W(HF) = 0.801088352
|
|---|
| 10150 | ------------------------------------------------------------------------------
|
|---|
| 10151 | ORCA POPULATION ANALYSIS
|
|---|
| 10152 | ------------------------------------------------------------------------------
|
|---|
| 10153 | Input electron density ... ma.h2s-opt-freq-ccsdt-tz-mo2.mdcip
|
|---|
| 10154 | BaseName (.gbw .S,...) ... ma.h2s-opt-freq-ccsdt-tz-mo2
|
|---|
| 10155 |
|
|---|
| 10156 |
|
|---|
| 10157 | --------------------------------------------------------------------------------
|
|---|
| 10158 | TIMINGS
|
|---|
| 10159 | --------------------------------------------------------------------------------
|
|---|
| 10160 |
|
|---|
| 10161 |
|
|---|
| 10162 | Total execution time ... 248.474 sec
|
|---|
| 10163 |
|
|---|
| 10164 | Fock Matrix Formation ... 1.953 sec ( 0.8%)
|
|---|
| 10165 | Initial Guess ... 0.330 sec ( 0.1%)
|
|---|
| 10166 | DIIS Solver ... 6.577 sec ( 2.6%)
|
|---|
| 10167 | State Vector Update ... 0.356 sec ( 0.1%)
|
|---|
| 10168 | Sigma-vector construction ... 83.069 sec ( 33.4%)
|
|---|
| 10169 | <0|H|D> ... 0.021 sec ( 0.0% of sigma)
|
|---|
| 10170 | <D|H|D>(0-ext) ... 0.721 sec ( 0.9% of sigma)
|
|---|
| 10171 | <D|H|D>(2-ext Fock) ... 0.078 sec ( 0.1% of sigma)
|
|---|
| 10172 | <D|H|D>(2-ext) ... 3.348 sec ( 4.0% of sigma)
|
|---|
| 10173 | <D|H|D>(4-ext) ... 22.699 sec ( 27.3% of sigma)
|
|---|
| 10174 | <D|H|D>(4-ext-corr) ... 15.975 sec ( 19.2% of sigma)
|
|---|
| 10175 | <S|H|0> ... 0.033 sec ( 0.0% of sigma)
|
|---|
| 10176 | <S|H|S> ... 0.062 sec ( 0.1% of sigma)
|
|---|
| 10177 | <S|H|D>(1-ext) ... 0.198 sec ( 0.2% of sigma)
|
|---|
| 10178 | <D|H|S>(1-ext) ... 0.392 sec ( 0.5% of sigma)
|
|---|
| 10179 | <S|H|D>(3-ext) ... 4.730 sec ( 5.7% of sigma)
|
|---|
| 10180 | Fock-dressing ... 17.434 sec ( 21.0% of sigma)
|
|---|
| 10181 | (ik|jl)-dressing ... 0.526 sec ( 0.6% of sigma)
|
|---|
| 10182 | (ij|ab),(ia|jb)-dressing ... 14.834 sec ( 17.9% of sigma)
|
|---|
| 10183 | Pair energies ... 0.035 sec ( 0.0% of sigma)
|
|---|
| 10184 | Total Time for computing (T) ... 32.867 sec ( 13.2% of ALL)
|
|---|
| 10185 | I/O of integral and amplitudes ... 5.456 sec ( 16.6% of (T))
|
|---|
| 10186 | N**6 sorting step ... 8.691 sec ( 26.4% of (T))
|
|---|
| 10187 | External N**7 contributions ... 11.958 sec ( 36.4% of (T))
|
|---|
| 10188 | Internal N**7 contributions ... 1.933 sec ( 5.9% of (T))
|
|---|
| 10189 | N**6 triples energy contributions ... 4.829 sec ( 14.7% of (T))
|
|---|
| 10190 | One-particle density matrix ... 0.040 sec ( 0.0%)
|
|---|
| 10191 |
|
|---|
| 10192 |
|
|---|
| 10193 | Maximum memory used throughout the entire MDCI-calculation: 8563.5 MB
|
|---|
| 10194 |
|
|---|
| 10195 | ------------------------- --------------------
|
|---|
| 10196 | FINAL SINGLE POINT ENERGY -494.656925711426
|
|---|
| 10197 | ------------------------- --------------------
|
|---|
| 10198 |
|
|---|
| 10199 |
|
|---|
| 10200 | ----------------------------------------------------------------------------
|
|---|
| 10201 | ORCA NUMERICAL GRADIENT
|
|---|
| 10202 | (30-process run)
|
|---|
| 10203 | ----------------------------------------------------------------------------
|
|---|
| 10204 |
|
|---|
| 10205 | I state ... 1
|
|---|
| 10206 | Number of atoms ... 10
|
|---|
| 10207 | Derivative's order of accuracy ... 2
|
|---|
| 10208 | Central differences ... used
|
|---|
| 10209 | Number of displacements ... 60
|
|---|
| 10210 | Numerical increment ... 5.000e-03 bohr
|
|---|
| 10211 | Translation invariance ... used
|
|---|
| 10212 |
|
|---|
| 10213 | The output will be reduced. Please look at the following files:
|
|---|
| 10214 | SCF program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastscf
|
|---|
| 10215 | Integral program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastint
|
|---|
| 10216 | Gradient program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastgrad
|
|---|
| 10217 |
|
|---|
| 10218 | << Calculating on displaced geometry 14 (of 54) >>
|
|---|
| 10219 | << Calculating on displaced geometry 13 (of 54) >>
|
|---|
| 10220 | << Calculating on displaced geometry 15 (of 54) >>
|
|---|
| 10221 | << Calculating on displaced geometry 4 (of 54) >>
|
|---|
| 10222 | << Calculating on displaced geometry 3 (of 54) >>
|
|---|
| 10223 | << Calculating on displaced geometry 21 (of 54) >>
|
|---|
| 10224 | << Calculating on displaced geometry 8 (of 54) >>
|
|---|
| 10225 | << Calculating on displaced geometry 2 (of 54) >>
|
|---|
| 10226 | << Calculating on displaced geometry 5 (of 54) >>
|
|---|
| 10227 | << Calculating on displaced geometry 11 (of 54) >>
|
|---|
| 10228 | << Calculating on displaced geometry 30 (of 54) >>
|
|---|
| 10229 | << Calculating on displaced geometry 28 (of 54) >>
|
|---|
| 10230 | << Calculating on displaced geometry 29 (of 54) >>
|
|---|
| 10231 | << Calculating on displaced geometry 25 (of 54) >>
|
|---|
| 10232 | << Calculating on displaced geometry 23 (of 54) >>
|
|---|
| 10233 | << Calculating on displaced geometry 26 (of 54) >>
|
|---|
| 10234 | << Calculating on displaced geometry 17 (of 54) >>
|
|---|
| 10235 | << Calculating on displaced geometry 27 (of 54) >>
|
|---|
| 10236 | << Calculating on displaced geometry 12 (of 54) >>
|
|---|
| 10237 | << Calculating on displaced geometry 10 (of 54) >>
|
|---|
| 10238 | << Calculating on displaced geometry 9 (of 54) >>
|
|---|
| 10239 | << Calculating on displaced geometry 24 (of 54) >>
|
|---|
| 10240 | << Calculating on displaced geometry 18 (of 54) >>
|
|---|
| 10241 | << Calculating on displaced geometry 16 (of 54) >>
|
|---|
| 10242 | << Calculating on displaced geometry 19 (of 54) >>
|
|---|
| 10243 | << Calculating on displaced geometry 20 (of 54) >>
|
|---|
| 10244 | << Calculating on displaced geometry 6 (of 54) >>
|
|---|
| 10245 | << Calculating on displaced geometry 22 (of 54) >>
|
|---|
| 10246 | << Calculating on displaced geometry 1 (of 54) >>
|
|---|
| 10247 | << Calculating on displaced geometry 7 (of 54) >>
|
|---|
| 10248 | << Calculating on displaced geometry 31 (of 54) >>
|
|---|
| 10249 | << Calculating on displaced geometry 32 (of 54) >>
|
|---|
| 10250 | << Calculating on displaced geometry 33 (of 54) >>
|
|---|
| 10251 | << Calculating on displaced geometry 34 (of 54) >>
|
|---|
| 10252 | << Calculating on displaced geometry 35 (of 54) >>
|
|---|
| 10253 | << Calculating on displaced geometry 36 (of 54) >>
|
|---|
| 10254 | << Calculating on displaced geometry 37 (of 54) >>
|
|---|
| 10255 | << Calculating on displaced geometry 38 (of 54) >>
|
|---|
| 10256 | << Calculating on displaced geometry 39 (of 54) >>
|
|---|
| 10257 | << Calculating on displaced geometry 40 (of 54) >>
|
|---|
| 10258 | << Calculating on displaced geometry 41 (of 54) >>
|
|---|
| 10259 | << Calculating on displaced geometry 42 (of 54) >>
|
|---|
| 10260 | << Calculating on displaced geometry 43 (of 54) >>
|
|---|
| 10261 | << Calculating on displaced geometry 44 (of 54) >>
|
|---|
| 10262 | << Calculating on displaced geometry 45 (of 54) >>
|
|---|
| 10263 | << Calculating on displaced geometry 47 (of 54) >>
|
|---|
| 10264 | << Calculating on displaced geometry 46 (of 54) >>
|
|---|
| 10265 | << Calculating on displaced geometry 48 (of 54) >>
|
|---|
| 10266 | << Calculating on displaced geometry 49 (of 54) >>
|
|---|
| 10267 | << Calculating on displaced geometry 50 (of 54) >>
|
|---|
| 10268 | << Calculating on displaced geometry 51 (of 54) >>
|
|---|
| 10269 | << Calculating on displaced geometry 52 (of 54) >>
|
|---|
| 10270 | << Calculating on displaced geometry 53 (of 54) >>
|
|---|
| 10271 | << Calculating on displaced geometry 54 (of 54) >>
|
|---|
| 10272 |
|
|---|
| 10273 | ------------------------------
|
|---|
| 10274 | CARTESIAN GRADIENT (NUMERICAL)
|
|---|
| 10275 | -------------------------------
|
|---|
| 10276 | 1 S : 0.000000050 -0.000000196 -0.000000307
|
|---|
| 10277 | 2 H : -0.000000177 0.000000256 0.000000594
|
|---|
| 10278 | 3 H : 0.000000257 0.000000177 0.000000059
|
|---|
| 10279 | 4 N : 0.000001878 -0.000000357 -0.000008825
|
|---|
| 10280 | 5 H : -0.000001322 -0.000004178 0.000001682
|
|---|
| 10281 | 6 H : 0.000000065 0.000004368 0.000000609
|
|---|
| 10282 | 7 C : -0.000000961 0.000002401 0.000007926
|
|---|
| 10283 | 8 H : -0.000000217 -0.000000819 -0.000001143
|
|---|
| 10284 | 9 H : -0.000000172 -0.000000936 -0.000000133
|
|---|
| 10285 | 10 H : 0.000000599 -0.000000715 -0.000000464
|
|---|
| 10286 |
|
|---|
| 10287 | Norm of the cartesian gradient ... 0.000014045
|
|---|
| 10288 | RMS gradient ... 0.000002564
|
|---|
| 10289 | MAX gradient ... 0.000008825
|
|---|
| 10290 |
|
|---|
| 10291 | -------
|
|---|
| 10292 | TIMINGS
|
|---|
| 10293 | -------
|
|---|
| 10294 |
|
|---|
| 10295 | Total numerical gradient time ... 9219.511 sec
|
|---|
| 10296 |
|
|---|
| 10297 | ------------------------------------------------------------------------------
|
|---|
| 10298 | ORCA GEOMETRY RELAXATION STEP
|
|---|
| 10299 | ------------------------------------------------------------------------------
|
|---|
| 10300 |
|
|---|
| 10301 | Reading the OPT-File .... done
|
|---|
| 10302 | Getting information on internals .... done
|
|---|
| 10303 | Copying old internal coords+grads .... done
|
|---|
| 10304 | Making the new internal coordinates .... (new redundants).... done
|
|---|
| 10305 | Validating the new internal coordinates .... (new redundants).... done
|
|---|
| 10306 | Calculating the B-matrix .... done
|
|---|
| 10307 | Calculating the G,G- and P matrices .... done
|
|---|
| 10308 | Transforming gradient to internals .... done
|
|---|
| 10309 | Projecting the internal gradient .... done
|
|---|
| 10310 | Number of atoms .... 10
|
|---|
| 10311 | Number of internal coordinates .... 139
|
|---|
| 10312 | Current Energy .... -494.656925711 Eh
|
|---|
| 10313 | Current gradient norm .... 0.000014045 Eh/bohr
|
|---|
| 10314 | Maximum allowed component of the step .... 0.000
|
|---|
| 10315 | Current trust radius .... 0.300
|
|---|
| 10316 | Updating the Hessian (BFGS) .... done
|
|---|
| 10317 | Forming the augmented Hessian .... done
|
|---|
| 10318 | Diagonalizing the augmented Hessian .... done
|
|---|
| 10319 | Last element of RFO vector .... 0.999999987
|
|---|
| 10320 | Lowest eigenvalues of augmented Hessian:
|
|---|
| 10321 | -0.000000001 0.004358933 0.008371579 0.008451548 0.019811935
|
|---|
| 10322 | Length of the computed step .... 0.000163799
|
|---|
| 10323 | The final length of the internal step .... 0.000011250
|
|---|
| 10324 | Converting the step to cartesian space:
|
|---|
| 10325 | Initial RMS(Int)= 0.0000009542
|
|---|
| 10326 | Transforming coordinates:
|
|---|
| 10327 | Iter 0: RMS(Cart)= 0.0000008656 RMS(Int)= 0.0000007973
|
|---|
| 10328 | Iter 1: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000
|
|---|
| 10329 | done
|
|---|
| 10330 | Storing new coordinates .... done
|
|---|
| 10331 |
|
|---|
| 10332 | .--------------------.
|
|---|
| 10333 | ----------------------|Geometry convergence|-------------------------
|
|---|
| 10334 | Item value Tolerance Converged
|
|---|
| 10335 | ---------------------------------------------------------------------
|
|---|
| 10336 | Energy change 0.0000000000 0.0000000010 YES
|
|---|
| 10337 | RMS gradient 0.0000003721 0.0000080000 YES
|
|---|
| 10338 | MAX gradient 0.0000010636 0.0000010000 NO
|
|---|
| 10339 | RMS step 0.0000009542 0.0001000000 YES
|
|---|
| 10340 | MAX step 0.0000010000 0.0000010000 YES
|
|---|
| 10341 | ........................................................
|
|---|
| 10342 | Max(Bonds) 0.0000 Max(Angles) 0.00
|
|---|
| 10343 | Max(Dihed) 0.00 Max(Improp) 0.00
|
|---|
| 10344 | ---------------------------------------------------------------------
|
|---|
| 10345 |
|
|---|
| 10346 | The optimization has not yet converged - more geometry cycles are needed
|
|---|
| 10347 |
|
|---|
| 10348 |
|
|---|
| 10349 | ---------------------------------------------------------------------------
|
|---|
| 10350 | Redundant Internal Coordinates
|
|---|
| 10351 | (Angstroem and degrees)
|
|---|
| 10352 |
|
|---|
| 10353 | Definition Value dE/dq Step New-Value
|
|---|
| 10354 | ----------------------------------------------------------------------------
|
|---|
| 10355 | 1. B(H 1,S 0) 1.3518 -0.000000 -0.0000 1.3518
|
|---|
| 10356 | 2. B(H 2,S 0) 1.3390 0.000000 0.0000 1.3390
|
|---|
| 10357 | 3. B(N 3,H 1) 2.1471 0.000000 -0.0000 2.1471
|
|---|
| 10358 | 4. B(H 4,N 3) 1.0145 -0.000000 0.0000 1.0145
|
|---|
| 10359 | 5. B(H 4,H 1) 2.7675 0.000000 -0.0000 2.7675
|
|---|
| 10360 | 6. B(H 5,H 1) 2.7677 -0.000000 0.0000 2.7677
|
|---|
| 10361 | 7. B(H 5,N 3) 1.0145 0.000000 0.0000 1.0145
|
|---|
| 10362 | 8. B(C 6,H 1) 2.6940 -0.000000 -0.0000 2.6940
|
|---|
| 10363 | 9. B(C 6,N 3) 1.4721 -0.000000 0.0000 1.4721
|
|---|
| 10364 | 10. B(H 7,C 6) 1.0957 0.000000 0.0000 1.0957
|
|---|
| 10365 | 11. B(H 8,C 6) 1.0919 -0.000000 -0.0000 1.0919
|
|---|
| 10366 | 12. B(H 8,H 1) 2.7008 0.000000 -0.0000 2.7008
|
|---|
| 10367 | 13. B(H 9,H 1) 2.7010 0.000000 -0.0000 2.7010
|
|---|
| 10368 | 14. B(H 9,C 6) 1.0919 0.000001 0.0000 1.0919
|
|---|
| 10369 | 15. A(H 1,S 0,H 2) 92.94 -0.000000 0.00 92.94
|
|---|
| 10370 | 16. A(S 0,H 1,H 9) 114.10 -0.000000 0.00 114.10
|
|---|
| 10371 | 17. A(S 0,H 1,H 5) 160.66 0.000000 0.00 160.66
|
|---|
| 10372 | 18. A(H 5,H 1,H 9) 52.27 0.000000 -0.00 52.27
|
|---|
| 10373 | 19. A(N 3,H 1,C 6) 33.02 0.000000 0.00 33.02
|
|---|
| 10374 | 20. A(H 8,H 1,H 9) 38.08 0.000000 0.00 38.08
|
|---|
| 10375 | 21. A(S 0,H 1,H 4) 160.66 -0.000000 0.00 160.66
|
|---|
| 10376 | 22. A(S 0,H 1,H 8) 114.10 -0.000000 -0.00 114.10
|
|---|
| 10377 | 23. A(N 3,H 1,H 5) 18.95 0.000000 -0.00 18.95
|
|---|
| 10378 | 24. A(H 4,H 1,H 9) 65.14 -0.000000 0.00 65.14
|
|---|
| 10379 | 25. A(H 5,H 1,H 8) 65.14 0.000000 -0.00 65.14
|
|---|
| 10380 | 26. A(N 3,H 1,H 8) 49.68 0.000000 -0.00 49.68
|
|---|
| 10381 | 27. A(H 4,H 1,H 8) 52.27 -0.000000 0.00 52.27
|
|---|
| 10382 | 28. A(C 6,H 1,H 8) 23.35 -0.000000 0.00 23.35
|
|---|
| 10383 | 29. A(H 5,H 1,C 6) 44.17 0.000000 -0.00 44.17
|
|---|
| 10384 | 30. A(N 3,H 1,H 4) 18.95 -0.000000 -0.00 18.95
|
|---|
| 10385 | 31. A(C 6,H 1,H 9) 23.35 0.000000 0.00 23.35
|
|---|
| 10386 | 32. A(N 3,H 1,H 9) 49.67 0.000000 0.00 49.67
|
|---|
| 10387 | 33. A(H 4,H 1,C 6) 44.17 -0.000000 0.00 44.17
|
|---|
| 10388 | 34. A(H 4,H 1,H 5) 34.13 0.000000 -0.00 34.13
|
|---|
| 10389 | 35. A(S 0,H 1,C 6) 129.38 -0.000000 -0.00 129.38
|
|---|
| 10390 | 36. A(S 0,H 1,N 3) 162.39 -0.000000 -0.00 162.39
|
|---|
| 10391 | 37. A(H 4,N 3,C 6) 110.07 -0.000001 0.00 110.07
|
|---|
| 10392 | 38. A(H 1,N 3,C 6) 94.36 -0.000000 0.00 94.36
|
|---|
| 10393 | 39. A(H 1,N 3,H 5) 117.64 -0.000000 0.00 117.64
|
|---|
| 10394 | 40. A(H 1,N 3,H 4) 117.62 0.000000 0.00 117.62
|
|---|
| 10395 | 41. A(H 5,N 3,C 6) 110.07 0.000001 -0.00 110.07
|
|---|
| 10396 | 42. A(H 4,N 3,H 5) 106.36 0.000000 -0.00 106.36
|
|---|
| 10397 | 43. A(H 1,H 4,N 3) 43.42 -0.000000 -0.00 43.42
|
|---|
| 10398 | 44. A(H 1,H 5,N 3) 43.41 0.000000 -0.00 43.41
|
|---|
| 10399 | 45. A(H 7,C 6,H 8) 108.43 -0.000000 0.00 108.43
|
|---|
| 10400 | 46. A(H 1,C 6,H 9) 78.68 0.000000 -0.00 78.68
|
|---|
| 10401 | 47. A(H 1,C 6,H 8) 78.67 0.000000 -0.00 78.67
|
|---|
| 10402 | 48. A(H 1,C 6,H 7) 167.07 0.000000 -0.00 167.07
|
|---|
| 10403 | 49. A(N 3,C 6,H 8) 108.88 0.000000 -0.00 108.88
|
|---|
| 10404 | 50. A(H 1,C 6,N 3) 52.62 0.000000 -0.00 52.62
|
|---|
| 10405 | 51. A(H 8,C 6,H 9) 107.58 0.000000 0.00 107.58
|
|---|
| 10406 | 52. A(N 3,C 6,H 7) 114.44 0.000000 -0.00 114.44
|
|---|
| 10407 | 53. A(H 7,C 6,H 9) 108.43 -0.000000 0.00 108.43
|
|---|
| 10408 | 54. A(N 3,C 6,H 9) 108.88 -0.000000 -0.00 108.88
|
|---|
| 10409 | 55. A(H 1,H 8,C 6) 77.98 -0.000000 0.00 77.98
|
|---|
| 10410 | 56. A(H 1,H 9,C 6) 77.97 -0.000000 0.00 77.97
|
|---|
| 10411 | 57. D(H 9,H 1,S 0,H 2) -159.08 -0.000000 0.00 -159.08
|
|---|
| 10412 | 58. D(C 6,H 1,S 0,H 2) 179.98 -0.000000 0.00 179.98
|
|---|
| 10413 | 59. D(H 8,H 1,S 0,H 2) 159.04 -0.000000 0.00 159.04
|
|---|
| 10414 | 60. D(H 4,H 1,S 0,H 2) 117.59 0.000000 -0.00 117.59
|
|---|
| 10415 | 61. D(N 3,H 1,S 0,H 2) 179.98 0.000000 -0.00 179.98
|
|---|
| 10416 | 62. D(H 5,H 1,S 0,H 2) -117.64 0.000000 -0.00 -117.64
|
|---|
| 10417 | 63. D(H 4,N 3,H 1,C 6) -115.36 0.000001 -0.00 -115.36
|
|---|
| 10418 | 64. D(H 4,N 3,H 1,S 0) -115.36 0.000000 -0.00 -115.36
|
|---|
| 10419 | 65. D(H 5,N 3,H 1,S 0) 115.37 0.000000 -0.00 115.37
|
|---|
| 10420 | 66. D(C 6,N 3,H 1,H 9) -25.33 -0.000000 0.00 -25.33
|
|---|
| 10421 | 67. D(H 4,N 3,H 1,H 8) -90.03 0.000001 -0.00 -90.03
|
|---|
| 10422 | 68. D(C 6,N 3,H 1,H 4) 115.36 -0.000001 0.00 115.36
|
|---|
| 10423 | 69. D(H 5,N 3,H 1,H 4) -129.27 -0.000000 0.00 -129.27
|
|---|
| 10424 | 70. D(H 5,N 3,H 1,H 9) 90.04 0.000001 -0.00 90.04
|
|---|
| 10425 | 71. D(H 4,N 3,H 1,H 5) 129.27 0.000000 -0.00 129.27
|
|---|
| 10426 | 72. D(C 6,N 3,H 1,S 0) 0.00 -0.000001 0.00 0.00
|
|---|
| 10427 | 73. D(C 6,N 3,H 1,H 5) -115.37 -0.000001 0.00 -115.37
|
|---|
| 10428 | 74. D(H 5,N 3,H 1,H 8) 140.70 0.000001 -0.00 140.70
|
|---|
| 10429 | 75. D(C 6,N 3,H 1,H 8) 25.33 -0.000000 0.00 25.33
|
|---|
| 10430 | 76. D(H 5,N 3,H 1,C 6) 115.37 0.000001 -0.00 115.37
|
|---|
| 10431 | 77. D(H 4,N 3,H 1,H 9) -140.69 0.000001 -0.00 -140.69
|
|---|
| 10432 | 78. D(H 1,H 4,N 3,C 6) -106.41 0.000001 -0.00 -106.41
|
|---|
| 10433 | 79. D(H 1,H 4,N 3,H 5) 134.37 -0.000000 0.00 134.37
|
|---|
| 10434 | 80. D(N 3,H 4,H 1,C 6) 44.96 0.000001 -0.00 44.96
|
|---|
| 10435 | 81. D(N 3,H 4,H 1,H 5) -26.62 -0.000000 -0.00 -26.62
|
|---|
| 10436 | 82. D(N 3,H 4,H 1,S 0) 124.38 0.000000 -0.00 124.38
|
|---|
| 10437 | 83. D(N 3,H 4,H 1,H 9) 32.16 0.000001 -0.00 32.16
|
|---|
| 10438 | 84. D(N 3,H 4,H 1,H 8) 74.56 0.000001 -0.00 74.56
|
|---|
| 10439 | 85. D(N 3,H 5,H 1,S 0) -124.37 -0.000000 0.00 -124.37
|
|---|
| 10440 | 86. D(N 3,H 5,H 1,C 6) -44.95 0.000001 -0.00 -44.95
|
|---|
| 10441 | 87. D(H 1,H 5,N 3,C 6) 106.42 0.000000 -0.00 106.42
|
|---|
| 10442 | 88. D(H 1,H 5,N 3,H 4) -134.37 0.000000 -0.00 -134.37
|
|---|
| 10443 | 89. D(N 3,H 5,H 1,H 9) -74.56 0.000001 -0.00 -74.56
|
|---|
| 10444 | 90. D(N 3,H 5,H 1,H 8) -32.15 0.000001 -0.00 -32.15
|
|---|
| 10445 | 91. D(N 3,H 5,H 1,H 4) 26.63 -0.000000 0.00 26.63
|
|---|
| 10446 | 92. D(H 8,C 6,N 3,H 1) -58.50 0.000000 -0.00 -58.50
|
|---|
| 10447 | 93. D(H 8,C 6,N 3,H 5) 179.95 0.000000 -0.00 179.95
|
|---|
| 10448 | 94. D(H 8,C 6,N 3,H 4) 63.03 -0.000000 0.00 63.03
|
|---|
| 10449 | 95. D(H 7,C 6,N 3,H 5) 58.46 0.000000 -0.00 58.46
|
|---|
| 10450 | 96. D(H 7,C 6,N 3,H 4) -58.47 -0.000000 0.00 -58.47
|
|---|
| 10451 | 97. D(H 9,C 6,H 1,H 8) 110.75 -0.000000 0.00 110.75
|
|---|
| 10452 | 98. D(H 9,C 6,H 1,H 4) -149.53 0.000000 0.00 -149.53
|
|---|
| 10453 | 99. D(H 9,C 6,H 1,N 3) -124.62 0.000000 -0.00 -124.62
|
|---|
| 10454 | 100. D(H 9,C 6,H 1,S 0) 55.38 0.000000 0.00 55.38
|
|---|
| 10455 | 101. D(H 8,C 6,H 1,H 9) -110.75 0.000000 -0.00 -110.75
|
|---|
| 10456 | 102. D(H 8,C 6,H 1,H 5) 149.53 0.000000 -0.00 149.53
|
|---|
| 10457 | 103. D(H 8,C 6,H 1,H 4) 99.72 0.000000 0.00 99.72
|
|---|
| 10458 | 104. D(H 8,C 6,H 1,N 3) 124.63 0.000000 -0.00 124.63
|
|---|
| 10459 | 105. D(H 8,C 6,H 1,S 0) -55.37 0.000000 0.00 -55.37
|
|---|
| 10460 | 106. D(H 7,C 6,H 1,H 9) 124.64 -0.000000 0.00 124.64
|
|---|
| 10461 | 107. D(H 7,C 6,H 1,H 8) -124.60 -0.000000 0.00 -124.60
|
|---|
| 10462 | 108. D(H 7,C 6,H 1,H 5) 24.93 -0.000000 0.00 24.93
|
|---|
| 10463 | 109. D(H 7,C 6,H 1,H 4) -24.88 -0.000000 0.00 -24.88
|
|---|
| 10464 | 110. D(H 9,C 6,H 1,H 5) -99.72 0.000000 0.00 -99.72
|
|---|
| 10465 | 111. D(H 7,C 6,H 1,N 3) 0.03 0.000000 0.00 0.03
|
|---|
| 10466 | 112. D(N 3,C 6,H 1,H 9) 124.62 -0.000000 0.00 124.62
|
|---|
| 10467 | 113. D(N 3,C 6,H 1,H 8) -124.63 -0.000000 0.00 -124.63
|
|---|
| 10468 | 114. D(H 7,C 6,N 3,H 1) -179.99 0.000000 0.00 -179.99
|
|---|
| 10469 | 115. D(N 3,C 6,H 1,H 5) 24.90 -0.000000 0.00 24.90
|
|---|
| 10470 | 116. D(N 3,C 6,H 1,S 0) -180.00 -0.000000 0.00 -180.00
|
|---|
| 10471 | 117. D(H 7,C 6,H 1,S 0) -179.97 -0.000000 0.00 -179.97
|
|---|
| 10472 | 118. D(H 9,C 6,N 3,H 4) -179.95 0.000000 0.00 -179.95
|
|---|
| 10473 | 119. D(H 1,C 6,N 3,H 5) -121.55 0.000000 -0.00 -121.55
|
|---|
| 10474 | 120. D(H 1,C 6,N 3,H 4) 121.53 -0.000000 0.00 121.53
|
|---|
| 10475 | 121. D(H 9,C 6,N 3,H 1) 58.52 0.000000 -0.00 58.52
|
|---|
| 10476 | 122. D(H 9,C 6,N 3,H 5) -63.03 0.000000 -0.00 -63.03
|
|---|
| 10477 | 123. D(N 3,C 6,H 1,H 4) -24.91 -0.000000 0.00 -24.91
|
|---|
| 10478 | 124. D(H 1,H 8,C 6,H 7) 168.80 0.000000 -0.00 168.80
|
|---|
| 10479 | 125. D(H 1,H 8,C 6,N 3) 43.71 -0.000000 0.00 43.71
|
|---|
| 10480 | 126. D(C 6,H 8,H 1,H 9) 36.95 0.000000 -0.00 36.95
|
|---|
| 10481 | 127. D(C 6,H 8,H 1,H 5) -22.92 0.000000 -0.00 -22.92
|
|---|
| 10482 | 128. D(C 6,H 8,H 1,H 4) -60.26 0.000000 -0.00 -60.26
|
|---|
| 10483 | 129. D(C 6,H 8,H 1,N 3) -36.02 0.000000 -0.00 -36.02
|
|---|
| 10484 | 130. D(H 1,H 8,C 6,H 9) -74.13 -0.000000 0.00 -74.13
|
|---|
| 10485 | 131. D(C 6,H 8,H 1,S 0) 135.83 0.000000 -0.00 135.83
|
|---|
| 10486 | 132. D(H 1,H 9,C 6,H 8) 74.12 0.000000 -0.00 74.12
|
|---|
| 10487 | 133. D(H 1,H 9,C 6,H 7) -168.81 -0.000000 0.00 -168.81
|
|---|
| 10488 | 134. D(H 1,H 9,C 6,N 3) -43.72 -0.000000 0.00 -43.72
|
|---|
| 10489 | 135. D(C 6,H 9,H 1,H 8) -36.95 0.000000 0.00 -36.95
|
|---|
| 10490 | 136. D(C 6,H 9,H 1,H 5) 60.26 0.000000 -0.00 60.26
|
|---|
| 10491 | 137. D(C 6,H 9,H 1,H 4) 22.92 -0.000000 0.00 22.92
|
|---|
| 10492 | 138. D(C 6,H 9,H 1,N 3) 36.03 0.000000 -0.00 36.03
|
|---|
| 10493 | 139. D(C 6,H 9,H 1,S 0) -135.82 0.000000 0.00 -135.82
|
|---|
| 10494 | ----------------------------------------------------------------------------
|
|---|
| 10495 |
|
|---|
| 10496 | *************************************************************
|
|---|
| 10497 | * GEOMETRY OPTIMIZATION CYCLE 4 *
|
|---|
| 10498 | *************************************************************
|
|---|
| 10499 | ---------------------------------
|
|---|
| 10500 | CARTESIAN COORDINATES (ANGSTROEM)
|
|---|
| 10501 | ---------------------------------
|
|---|
| 10502 | S 0.000002 -0.000001 0.000001
|
|---|
| 10503 | H 1.351777 -0.000001 0.000000
|
|---|
| 10504 | H -0.068609 1.337240 -0.000001
|
|---|
| 10505 | N 3.398301 -0.649471 0.000249
|
|---|
| 10506 | H 3.963091 -0.424509 0.812383
|
|---|
| 10507 | H 3.963348 -0.425086 -0.811865
|
|---|
| 10508 | C 3.060967 -2.082440 0.000793
|
|---|
| 10509 | H 3.928087 -2.752330 0.001157
|
|---|
| 10510 | H 2.454595 -2.302269 0.881840
|
|---|
| 10511 | H 2.454801 -2.302996 -0.880215
|
|---|
| 10512 |
|
|---|
| 10513 | ----------------------------
|
|---|
| 10514 | CARTESIAN COORDINATES (A.U.)
|
|---|
| 10515 | ----------------------------
|
|---|
| 10516 | NO LB ZA FRAG MASS X Y Z
|
|---|
| 10517 | 0 S 16.0000 0 31.972 0.000004 -0.000001 0.000002
|
|---|
| 10518 | 1 H 1.0000 0 1.008 2.554488 -0.000001 0.000001
|
|---|
| 10519 | 2 H 1.0000 0 1.008 -0.129653 2.527017 -0.000002
|
|---|
| 10520 | 3 N 7.0000 0 14.003 6.421858 -1.227322 0.000470
|
|---|
| 10521 | 4 H 1.0000 0 1.008 7.489157 -0.802207 1.535182
|
|---|
| 10522 | 5 H 1.0000 0 1.008 7.489643 -0.803297 -1.534203
|
|---|
| 10523 | 6 C 6.0000 0 12.000 5.784390 -3.935242 0.001499
|
|---|
| 10524 | 7 H 1.0000 0 1.008 7.423009 -5.201151 0.002187
|
|---|
| 10525 | 8 H 1.0000 0 1.008 4.638513 -4.350657 1.666436
|
|---|
| 10526 | 9 H 1.0000 0 1.008 4.638903 -4.352032 -1.663365
|
|---|
| 10527 |
|
|---|
| 10528 | --------------------------------
|
|---|
| 10529 | INTERNAL COORDINATES (ANGSTROEM)
|
|---|
| 10530 | --------------------------------
|
|---|
| 10531 | S 0 0 0 0.000000000000 0.00000000 0.00000000
|
|---|
| 10532 | H 1 0 0 1.351774843418 0.00000000 0.00000000
|
|---|
| 10533 | H 1 2 0 1.338999237840 92.93715357 0.00000000
|
|---|
| 10534 | N 2 1 3 2.147108013636 162.39301330 179.97809618
|
|---|
| 10535 | H 4 2 1 1.014474243505 117.62400050 244.64053355
|
|---|
| 10536 | H 4 2 1 1.014473255307 117.63877992 115.37176802
|
|---|
| 10537 | C 4 2 1 1.472140033325 94.36023297 0.00000000
|
|---|
| 10538 | H 7 4 2 1.095741740807 114.44099109 180.00624876
|
|---|
| 10539 | H 7 4 2 1.091903792013 108.87590671 301.49680641
|
|---|
| 10540 | H 7 4 2 1.091905382125 108.87637018 58.51695849
|
|---|
| 10541 |
|
|---|
| 10542 | ---------------------------
|
|---|
| 10543 | INTERNAL COORDINATES (A.U.)
|
|---|
| 10544 | ---------------------------
|
|---|
| 10545 | S 0 0 0 0.000000000000 0.00000000 0.00000000
|
|---|
| 10546 | H 1 0 0 2.554484248784 0.00000000 0.00000000
|
|---|
| 10547 | H 1 2 0 2.530341853046 92.93715357 0.00000000
|
|---|
| 10548 | N 2 1 3 4.057446125720 162.39301330 179.97809618
|
|---|
| 10549 | H 4 2 1 1.917078490141 117.62400050 244.64053355
|
|---|
| 10550 | H 4 2 1 1.917076622718 117.63877992 115.37176802
|
|---|
| 10551 | C 4 2 1 2.781941493766 94.36023297 0.00000000
|
|---|
| 10552 | H 7 4 2 2.070651803631 114.44099109 180.00624876
|
|---|
| 10553 | H 7 4 2 2.063399131495 108.87590671 301.49680641
|
|---|
| 10554 | H 7 4 2 2.063402136370 108.87637018 58.51695849
|
|---|
| 10555 |
|
|---|
| 10556 |
|
|---|
| 10557 |
|
|---|
| 10558 | ************************************************************
|
|---|
| 10559 | * Program running with 30 parallel MPI-processes *
|
|---|
| 10560 | * working on a common directory *
|
|---|
| 10561 | ************************************************************
|
|---|
| 10562 | ------------------------------------------------------------------------------
|
|---|
| 10563 | ___
|
|---|
| 10564 | / \ - P O W E R E D B Y -
|
|---|
| 10565 | / \
|
|---|
| 10566 | | | | _ _ __ _____ __ __
|
|---|
| 10567 | | | | | | | | / \ | _ \ | | / |
|
|---|
| 10568 | \ \/ | | | | / \ | | | | | | / /
|
|---|
| 10569 | / \ \ | |__| | / /\ \ | |_| | | |/ /
|
|---|
| 10570 | | | | | __ | / /__\ \ | / | \
|
|---|
| 10571 | | | | | | | | | __ | | \ | |\ \
|
|---|
| 10572 | \ / | | | | | | | | | |\ \ | | \ \
|
|---|
| 10573 | \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|---|
| 10574 |
|
|---|
| 10575 | - O R C A' S B I G F R I E N D -
|
|---|
| 10576 | &
|
|---|
| 10577 | - I N T E G R A L F E E D E R -
|
|---|
| 10578 |
|
|---|
| 10579 | v1 FN, 2020, v2 2021
|
|---|
| 10580 | ------------------------------------------------------------------------------
|
|---|
| 10581 |
|
|---|
| 10582 |
|
|---|
| 10583 | Reading SHARK input file ma.h2s-opt-freq-ccsdt-tz-mo2.SHARKINP.tmp ... ok
|
|---|
| 10584 | ----------------------
|
|---|
| 10585 | SHARK INTEGRAL PACKAGE
|
|---|
| 10586 | ----------------------
|
|---|
| 10587 |
|
|---|
| 10588 | Number of atoms ... 10
|
|---|
| 10589 | Number of basis functions ... 345
|
|---|
| 10590 | Number of shells ... 135
|
|---|
| 10591 | Maximum angular momentum ... 3
|
|---|
| 10592 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 10593 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 10594 | Printlevel ... 1
|
|---|
| 10595 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 10596 | Coulomb Range Separation ... NOT USED
|
|---|
| 10597 | Exchange Range Separation ... NOT USED
|
|---|
| 10598 | Finite Nucleus Model ... NOT USED
|
|---|
| 10599 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 10600 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 10601 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 10602 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 10603 | Integral threshold ... 1.000000e-12
|
|---|
| 10604 | Primitive cut-off ... 1.000000e-14
|
|---|
| 10605 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 10606 |
|
|---|
| 10607 | Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 135
|
|---|
| 10608 | Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 108
|
|---|
| 10609 | Organizing shell pair data ... done ( 0.1 sec)
|
|---|
| 10610 | Shell pair information
|
|---|
| 10611 | Total number of shell pairs ... 9180
|
|---|
| 10612 | Shell pairs after pre-screening ... 8302
|
|---|
| 10613 | Total number of primitive shell pairs ... 11808
|
|---|
| 10614 | Primitive shell pairs kept ... 10191
|
|---|
| 10615 | la=0 lb=0: 1884 shell pairs
|
|---|
| 10616 | la=1 lb=0: 2310 shell pairs
|
|---|
| 10617 | la=1 lb=1: 727 shell pairs
|
|---|
| 10618 | la=2 lb=0: 1444 shell pairs
|
|---|
| 10619 | la=2 lb=1: 875 shell pairs
|
|---|
| 10620 | la=2 lb=2: 293 shell pairs
|
|---|
| 10621 | la=3 lb=0: 377 shell pairs
|
|---|
| 10622 | la=3 lb=1: 227 shell pairs
|
|---|
| 10623 | la=3 lb=2: 144 shell pairs
|
|---|
| 10624 | la=3 lb=3: 21 shell pairs
|
|---|
| 10625 |
|
|---|
| 10626 | Calculating one electron integrals ... done ( 0.0 sec)
|
|---|
| 10627 | Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.394359271208 Eh
|
|---|
| 10628 |
|
|---|
| 10629 | SHARK setup successfully completed in 0.3 seconds
|
|---|
| 10630 |
|
|---|
| 10631 | Maximum memory used throughout the entire GTOINT-calculation: 52.8 MB
|
|---|
| 10632 |
|
|---|
| 10633 |
|
|---|
| 10634 | ************************************************************
|
|---|
| 10635 | * Program running with 30 parallel MPI-processes *
|
|---|
| 10636 | * working on a common directory *
|
|---|
| 10637 | ************************************************************
|
|---|
| 10638 |
|
|---|
| 10639 | Diagonalization of the overlap matrix:
|
|---|
| 10640 | Smallest eigenvalue ... 2.484e-05
|
|---|
| 10641 | Time for diagonalization ... 0.010 sec
|
|---|
| 10642 | Threshold for overlap eigenvalues ... 1.000e-08
|
|---|
| 10643 | Number of eigenvalues below threshold ... 0
|
|---|
| 10644 | Time for construction of square roots ... 0.007 sec
|
|---|
| 10645 | Total time needed ... 0.018 sec
|
|---|
| 10646 |
|
|---|
| 10647 | --------------
|
|---|
| 10648 | SCF ITERATIONS
|
|---|
| 10649 | --------------
|
|---|
| 10650 | ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
|
|---|
| 10651 | *** Starting incremental Fock matrix formation ***
|
|---|
| 10652 | *** Initiating the SOSCF procedure ***
|
|---|
| 10653 | *** Re-Reading the Fockian ***
|
|---|
| 10654 | *** Removing any level shift ***
|
|---|
| 10655 | ITER Energy Delta-E Grad Rot Max-DP RMS-DP
|
|---|
| 10656 | 0 -493.97238156 -493.9723815610 0.000000 0.000000 0.000000 0.000000
|
|---|
| 10657 | *** Restarting incremental Fock matrix formation ***
|
|---|
| 10658 | **** Energy Check signals convergence ****
|
|---|
| 10659 | ***Rediagonalizing the Fockian in SOSCF/NRSCF***
|
|---|
| 10660 |
|
|---|
| 10661 | *****************************************************
|
|---|
| 10662 | * SUCCESS *
|
|---|
| 10663 | * SCF CONVERGED AFTER 1 CYCLES *
|
|---|
| 10664 | *****************************************************
|
|---|
| 10665 |
|
|---|
| 10666 | Total Energy : -493.97238156 Eh -13441.67186 eV
|
|---|
| 10667 | Last Energy change ... -2.1600e-12 Tolerance : 1.0000e-09
|
|---|
| 10668 | Last MAX-Density change ... 1.8123e-07 Tolerance : 1.0000e-08
|
|---|
| 10669 | **** THE GBW FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.gbw) ****
|
|---|
| 10670 | **** DENSITY ma.h2s-opt-freq-ccsdt-tz-mo2.scfp WAS UPDATED ****
|
|---|
| 10671 | **** ENERGY FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.en.tmp) ****
|
|---|
| 10672 | **** THE GBW FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.gbw) ****
|
|---|
| 10673 | **** DENSITY ma.h2s-opt-freq-ccsdt-tz-mo2.scfp WAS UPDATED ****
|
|---|
| 10674 | Total SCF time: 0 days 0 hours 0 min 3 sec
|
|---|
| 10675 |
|
|---|
| 10676 | Maximum memory used throughout the entire SCF-calculation: 234.8 MB
|
|---|
| 10677 |
|
|---|
| 10678 |
|
|---|
| 10679 | ************************************************************
|
|---|
| 10680 | * Program running with 30 parallel MPI-processes *
|
|---|
| 10681 | * working on a common directory *
|
|---|
| 10682 | ************************************************************
|
|---|
| 10683 |
|
|---|
| 10684 |
|
|---|
| 10685 | --------------------------------------------------------------------------------
|
|---|
| 10686 | ORCA-MATRIX DRIVEN CI
|
|---|
| 10687 | --------------------------------------------------------------------------------
|
|---|
| 10688 |
|
|---|
| 10689 | --------------------------------
|
|---|
| 10690 | AUTOMATIC CHOICE OF INCORE LEVEL
|
|---|
| 10691 | --------------------------------
|
|---|
| 10692 |
|
|---|
| 10693 | Memory available ... 6000.00 MB
|
|---|
| 10694 | Memory needed for S+T ... 127.04 MB
|
|---|
| 10695 | Memory needed for J+K ... 254.38 MB
|
|---|
| 10696 | Memory needed for DIIS ... 1778.60 MB
|
|---|
| 10697 | Memory needed for 3-ext ... 2046.81 MB
|
|---|
| 10698 | Memory needed for 4-ext ... 27073.67 MB
|
|---|
| 10699 | Memory needed for triples ... 930.37 MB
|
|---|
| 10700 | -> Final InCoreLevel ... 4
|
|---|
| 10701 | -> check shows that triples correction can be computed
|
|---|
| 10702 |
|
|---|
| 10703 |
|
|---|
| 10704 | Wavefunction type
|
|---|
| 10705 | -----------------
|
|---|
| 10706 | Correlation treatment ... CCSD
|
|---|
| 10707 | Single excitations ... ON
|
|---|
| 10708 | Orbital optimization ... OFF
|
|---|
| 10709 | Calculation of Z vector ... OFF
|
|---|
| 10710 | Calculation of Brueckner orbitals ... OFF
|
|---|
| 10711 | Perturbative triple excitations ... ON
|
|---|
| 10712 | Calculation of F12 correction ... OFF
|
|---|
| 10713 | Frozen core treatment ... chemical core (14 el)
|
|---|
| 10714 | Reference Wavefunction ... RHF
|
|---|
| 10715 | Internal Orbitals: 7 ... 17 ( 11 MO's/ 22 electrons)
|
|---|
| 10716 | Virtual Orbitals: 18 ... 307 (290 MO's )
|
|---|
| 10717 | Number of AO's ... 308
|
|---|
| 10718 | Number of electrons ... 36
|
|---|
| 10719 | Number of correlated electrons ... 22
|
|---|
| 10720 |
|
|---|
| 10721 | Algorithmic settings
|
|---|
| 10722 | --------------------
|
|---|
| 10723 | Integral transformation ... AO direct full transformation
|
|---|
| 10724 | K(C) Formation ... FULL-MO TRAFO
|
|---|
| 10725 | Maximum number of iterations ... 50
|
|---|
| 10726 | Convergence tolerance (max. residuum) ... 1.000e-06
|
|---|
| 10727 | Level shift for amplitude update ... 2.000e-01
|
|---|
| 10728 | Maximum number of DIIS vectors ... 7
|
|---|
| 10729 | DIIS turned on at iteration ... 0
|
|---|
| 10730 | Damping before turning on DIIS ... 0.500
|
|---|
| 10731 | Damping after turning on DIIS ... 0.000
|
|---|
| 10732 | Pair specific amplitude update ... OFF
|
|---|
| 10733 | Natural orbital iterations ... OFF
|
|---|
| 10734 | Perturbative natural orbital generation ... OFF
|
|---|
| 10735 | Printlevel ... 2
|
|---|
| 10736 |
|
|---|
| 10737 | Memory handling:
|
|---|
| 10738 | ----------------
|
|---|
| 10739 | Maximum memory for working arrays ... 6000 MB
|
|---|
| 10740 | Data storage in matrix containers ... UNCOMPRESSED
|
|---|
| 10741 | Data type for integral storage ... DOUBLE
|
|---|
| 10742 | In-Core Storage of quantities:
|
|---|
| 10743 | Amplitudes+Sigma Vector ... YES
|
|---|
| 10744 | J+K operators ... YES
|
|---|
| 10745 | DIIS vectors ... YES
|
|---|
| 10746 | 3-external integrals ... YES
|
|---|
| 10747 | 4-external integrals ... NO
|
|---|
| 10748 |
|
|---|
| 10749 |
|
|---|
| 10750 | Initializing the integral package ... done
|
|---|
| 10751 | Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1
|
|---|
| 10752 |
|
|---|
| 10753 | --------------------------
|
|---|
| 10754 | CLOSED-SHELL FOCK OPERATOR
|
|---|
| 10755 | --------------------------
|
|---|
| 10756 |
|
|---|
| 10757 | Restoring SHARK [2] ... ok
|
|---|
| 10758 | Recanonicalizing the internal orbitals
|
|---|
| 10759 | Recanonicalizing the virtual orbitals
|
|---|
| 10760 | Time needed for Fock operator ... 2.006 sec
|
|---|
| 10761 | Reference energy ... -493.972381561
|
|---|
| 10762 |
|
|---|
| 10763 | ------------------------------
|
|---|
| 10764 | PARTIAL COULOMB TRANSFORMATION
|
|---|
| 10765 | ------------------------------
|
|---|
| 10766 |
|
|---|
| 10767 | Transformation type ... one-operator
|
|---|
| 10768 | Dimension of the basis ... 308
|
|---|
| 10769 | Number of internal MOs ... 301 (7-307)
|
|---|
| 10770 | Pair cutoff ... 0.000e+00 Eh
|
|---|
| 10771 | Number of AO pairs included in the trafo ... 47586
|
|---|
| 10772 | Total Number of distinct AO pairs ... 47586
|
|---|
| 10773 | Memory devoted for trafo ... 6000.0 MB
|
|---|
| 10774 | Max. Number of MO pairs treated together ... 16526
|
|---|
| 10775 | Max. Number of MOs treated per batch ... 53
|
|---|
| 10776 | Number Format for Storage ... Double (8 Byte)
|
|---|
| 10777 | AO-integral source ... DIRECT
|
|---|
| 10778 | Integral package used ... LIBINT
|
|---|
| 10779 |
|
|---|
| 10780 | Starting integral evaluation:
|
|---|
| 10781 | <ss|**>: <sp|**>: 5642082 b 0 skpd 0.519 s ( 0.000 ms/b)
|
|---|
| 10782 | 8486199 b 0 skpd 0.987 s ( 0.000 ms/b)
|
|---|
| 10783 | <sd|**>: <sf|**>: 5959377 b 0 skpd 0.963 s ( 0.000 ms/b)
|
|---|
| 10784 | <pp|**>: 1517247 b 0 skpd 0.413 s ( 0.000 ms/b)
|
|---|
| 10785 | 3357558 b 0 skpd 0.903 s ( 0.000 ms/b)
|
|---|
| 10786 | <pd|**>: 4563279 b 0 skpd 1.822 s ( 0.000 ms/b)
|
|---|
| 10787 | <pf|**>: 1165338 b 0 skpd 0.745 s ( 0.001 ms/b)
|
|---|
| 10788 | <dd|**>: 1644165 b 0 skpd 1.111 s ( 0.001 ms/b)
|
|---|
| 10789 | <df|**>: 824967 b 0 skpd 0.848 s ( 0.001 ms/b)
|
|---|
| 10790 | <ff|**>: 121149 b 0 skpd 0.237 s ( 0.002 ms/b)
|
|---|
| 10791 | Closing buffer AOJ (15.72 GB; CompressionRatio= 1.00)
|
|---|
| 10792 | Collecting buffer AOJ
|
|---|
| 10793 | ... done with AO integral generation
|
|---|
| 10794 | Number of MO pairs included in the trafo ... 45451
|
|---|
| 10795 | ... Now sorting integrals
|
|---|
| 10796 | IBATCH = 1 of 1
|
|---|
| 10797 | Closing buffer JAO (16.11 GB; CompressionRatio= 1.00)
|
|---|
| 10798 | Collecting buffer JAO
|
|---|
| 10799 | TOTAL TIME for half transformation ... 20.903 sec
|
|---|
| 10800 | AO-integral generation ... 3.394 sec
|
|---|
| 10801 | Half transformation ... 5.178 sec
|
|---|
| 10802 | J-integral sorting ... 11.040 sec
|
|---|
| 10803 |
|
|---|
| 10804 | -------------------------- SECOND HALF TRANSFORMATION --------------------------
|
|---|
| 10805 | Formation of (pq|rs) ... ok ( 7.418 sec)
|
|---|
| 10806 | Integral sorting ... ok ( 78.759 sec)
|
|---|
| 10807 |
|
|---|
| 10808 | ------------------
|
|---|
| 10809 | CLOSED SHELL GUESS
|
|---|
| 10810 | ------------------
|
|---|
| 10811 |
|
|---|
| 10812 | Initial guess performed in 0.150 sec
|
|---|
| 10813 | E(0) ... -493.972381561
|
|---|
| 10814 | E(MP2) ... -0.613555357
|
|---|
| 10815 | Initial E(tot) ... -494.585936918
|
|---|
| 10816 | <T|T> ... 0.200801559
|
|---|
| 10817 | Number of pairs included ... 66
|
|---|
| 10818 | Total number of pairs ... 66
|
|---|
| 10819 |
|
|---|
| 10820 | ------------------------------------------------
|
|---|
| 10821 | RHF COUPLED CLUSTER ITERATIONS
|
|---|
| 10822 | ------------------------------------------------
|
|---|
| 10823 |
|
|---|
| 10824 | Number of amplitudes to be optimized ... 5553790
|
|---|
| 10825 |
|
|---|
| 10826 | Iter E(tot) E(Corr) Delta-E Residual Time
|
|---|
| 10827 | 0 -494.585936918 -0.613555357 0.000000000 0.008503505 5.82
|
|---|
| 10828 | *** Turning on DIIS ***
|
|---|
| 10829 | 1 -494.612158199 -0.639776638 -0.026221281 0.001410073 7.70
|
|---|
| 10830 | 2 -494.627609711 -0.655228150 -0.015451512 0.000801655 7.27
|
|---|
| 10831 | 3 -494.630891611 -0.658510050 -0.003281900 0.000331188 7.35
|
|---|
| 10832 | 4 -494.631441898 -0.659060337 -0.000550287 0.000157195 7.41
|
|---|
| 10833 | 5 -494.631517216 -0.659135655 -0.000075318 0.000077812 7.48
|
|---|
| 10834 | 6 -494.631532443 -0.659150882 -0.000015227 0.000038643 7.59
|
|---|
| 10835 | 7 -494.631534469 -0.659152908 -0.000002026 0.000016638 7.70
|
|---|
| 10836 | 8 -494.631534696 -0.659153135 -0.000000227 0.000006671 7.70
|
|---|
| 10837 | 9 -494.631534618 -0.659153057 0.000000078 0.000003176 7.83
|
|---|
| 10838 | 10 -494.631534643 -0.659153082 -0.000000025 0.000001640 8.03
|
|---|
| 10839 | 11 -494.631534644 -0.659153083 -0.000000001 0.000000767 7.81
|
|---|
| 10840 | --- The Coupled-Cluster iterations have converged ---
|
|---|
| 10841 |
|
|---|
| 10842 | ----------------------
|
|---|
| 10843 | COUPLED CLUSTER ENERGY
|
|---|
| 10844 | ----------------------
|
|---|
| 10845 |
|
|---|
| 10846 | E(0) ... -493.972381561
|
|---|
| 10847 | E(CORR) ... -0.659153083
|
|---|
| 10848 | E(TOT) ... -494.631534644
|
|---|
| 10849 | Singles Norm <S|S>**1/2 ... 0.044711638
|
|---|
| 10850 | T1 diagnostic ... 0.009532553
|
|---|
| 10851 |
|
|---|
| 10852 | ------------------
|
|---|
| 10853 | LARGEST AMPLITUDES
|
|---|
| 10854 | ------------------
|
|---|
| 10855 | 17-> 84 17-> 84 0.015899
|
|---|
| 10856 | 17-> 41 17-> 41 0.013558
|
|---|
| 10857 | 15-> 35 15-> 35 0.013328
|
|---|
| 10858 | 17-> 86 17-> 86 0.012914
|
|---|
| 10859 | 15-> 36 15-> 36 0.011792
|
|---|
| 10860 | 15-> 41 15-> 41 0.011311
|
|---|
| 10861 | 17-> 81 17-> 81 0.011117
|
|---|
| 10862 | 10-> 66 10-> 66 0.011038
|
|---|
| 10863 | 12-> 72 12-> 72 0.010799
|
|---|
| 10864 | 15-> 38 15-> 38 0.010726
|
|---|
| 10865 | 15-> 35 15-> 38 0.009869
|
|---|
| 10866 | 15-> 38 15-> 35 0.009869
|
|---|
| 10867 | 17-> 47 17-> 47 0.009680
|
|---|
| 10868 | 15-> 36 15-> 38 0.009268
|
|---|
| 10869 | 15-> 38 15-> 36 0.009268
|
|---|
| 10870 | 17-> 39 17-> 39 0.009241
|
|---|
| 10871 |
|
|---|
| 10872 |
|
|---|
| 10873 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|---|
| 10874 | ! Warning: Densities are linearized densities ! !
|
|---|
| 10875 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|---|
| 10876 |
|
|---|
| 10877 | Trace of internal density part = -0.492605308
|
|---|
| 10878 | Trace of external density part = 0.492605308
|
|---|
| 10879 | ----------------------
|
|---|
| 10880 | RHF TRIPLES CORRECTION (Algorithm 1)
|
|---|
| 10881 | ----------------------
|
|---|
| 10882 |
|
|---|
| 10883 | Multiplier for the singles contribution ... 1.000000000
|
|---|
| 10884 |
|
|---|
| 10885 | 10% done
|
|---|
| 10886 | 20% done
|
|---|
| 10887 | 30% done
|
|---|
| 10888 | 40% done
|
|---|
| 10889 | 50% done
|
|---|
| 10890 | 60% done
|
|---|
| 10891 | 70% done
|
|---|
| 10892 |
|
|---|
| 10893 | Triples Correction (T) ... -0.025391068
|
|---|
| 10894 | Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015))
|
|---|
| 10895 | E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD)
|
|---|
| 10896 | f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000
|
|---|
| 10897 | Scaled triples correction (T) ... -0.025391068
|
|---|
| 10898 |
|
|---|
| 10899 | Final correlation energy ... -0.684544150
|
|---|
| 10900 | E(CCSD) ... -494.631534644
|
|---|
| 10901 | E(CCSD(T)) ... -494.656925711
|
|---|
| 10902 |
|
|---|
| 10903 | NORM = 1.248301785 sqrt= 1.117274266
|
|---|
| 10904 | W(HF) = 0.801088336
|
|---|
| 10905 | ------------------------------------------------------------------------------
|
|---|
| 10906 | ORCA POPULATION ANALYSIS
|
|---|
| 10907 | ------------------------------------------------------------------------------
|
|---|
| 10908 | Input electron density ... ma.h2s-opt-freq-ccsdt-tz-mo2.mdcip
|
|---|
| 10909 | BaseName (.gbw .S,...) ... ma.h2s-opt-freq-ccsdt-tz-mo2
|
|---|
| 10910 |
|
|---|
| 10911 |
|
|---|
| 10912 | --------------------------------------------------------------------------------
|
|---|
| 10913 | TIMINGS
|
|---|
| 10914 | --------------------------------------------------------------------------------
|
|---|
| 10915 |
|
|---|
| 10916 |
|
|---|
| 10917 | Total execution time ... 248.103 sec
|
|---|
| 10918 |
|
|---|
| 10919 | Fock Matrix Formation ... 2.006 sec ( 0.8%)
|
|---|
| 10920 | Initial Guess ... 0.150 sec ( 0.1%)
|
|---|
| 10921 | DIIS Solver ... 6.439 sec ( 2.6%)
|
|---|
| 10922 | State Vector Update ... 0.358 sec ( 0.1%)
|
|---|
| 10923 | Sigma-vector construction ... 82.895 sec ( 33.4%)
|
|---|
| 10924 | <0|H|D> ... 0.021 sec ( 0.0% of sigma)
|
|---|
| 10925 | <D|H|D>(0-ext) ... 0.735 sec ( 0.9% of sigma)
|
|---|
| 10926 | <D|H|D>(2-ext Fock) ... 0.080 sec ( 0.1% of sigma)
|
|---|
| 10927 | <D|H|D>(2-ext) ... 3.339 sec ( 4.0% of sigma)
|
|---|
| 10928 | <D|H|D>(4-ext) ... 22.509 sec ( 27.2% of sigma)
|
|---|
| 10929 | <D|H|D>(4-ext-corr) ... 15.923 sec ( 19.2% of sigma)
|
|---|
| 10930 | <S|H|0> ... 0.033 sec ( 0.0% of sigma)
|
|---|
| 10931 | <S|H|S> ... 0.055 sec ( 0.1% of sigma)
|
|---|
| 10932 | <S|H|D>(1-ext) ... 0.194 sec ( 0.2% of sigma)
|
|---|
| 10933 | <D|H|S>(1-ext) ... 0.398 sec ( 0.5% of sigma)
|
|---|
| 10934 | <S|H|D>(3-ext) ... 4.655 sec ( 5.6% of sigma)
|
|---|
| 10935 | Fock-dressing ... 17.502 sec ( 21.1% of sigma)
|
|---|
| 10936 | (ik|jl)-dressing ... 0.531 sec ( 0.6% of sigma)
|
|---|
| 10937 | (ij|ab),(ia|jb)-dressing ... 14.912 sec ( 18.0% of sigma)
|
|---|
| 10938 | Pair energies ... 0.033 sec ( 0.0% of sigma)
|
|---|
| 10939 | Total Time for computing (T) ... 32.717 sec ( 13.2% of ALL)
|
|---|
| 10940 | I/O of integral and amplitudes ... 5.423 sec ( 16.6% of (T))
|
|---|
| 10941 | N**6 sorting step ... 8.663 sec ( 26.5% of (T))
|
|---|
| 10942 | External N**7 contributions ... 11.927 sec ( 36.5% of (T))
|
|---|
| 10943 | Internal N**7 contributions ... 1.911 sec ( 5.8% of (T))
|
|---|
| 10944 | N**6 triples energy contributions ... 4.792 sec ( 14.6% of (T))
|
|---|
| 10945 | One-particle density matrix ... 0.039 sec ( 0.0%)
|
|---|
| 10946 |
|
|---|
| 10947 |
|
|---|
| 10948 | Maximum memory used throughout the entire MDCI-calculation: 8563.5 MB
|
|---|
| 10949 |
|
|---|
| 10950 | ------------------------- --------------------
|
|---|
| 10951 | FINAL SINGLE POINT ENERGY -494.656925711431
|
|---|
| 10952 | ------------------------- --------------------
|
|---|
| 10953 |
|
|---|
| 10954 |
|
|---|
| 10955 | ----------------------------------------------------------------------------
|
|---|
| 10956 | ORCA NUMERICAL GRADIENT
|
|---|
| 10957 | (30-process run)
|
|---|
| 10958 | ----------------------------------------------------------------------------
|
|---|
| 10959 |
|
|---|
| 10960 | I state ... 1
|
|---|
| 10961 | Number of atoms ... 10
|
|---|
| 10962 | Derivative's order of accuracy ... 2
|
|---|
| 10963 | Central differences ... used
|
|---|
| 10964 | Number of displacements ... 60
|
|---|
| 10965 | Numerical increment ... 5.000e-03 bohr
|
|---|
| 10966 | Translation invariance ... used
|
|---|
| 10967 |
|
|---|
| 10968 | The output will be reduced. Please look at the following files:
|
|---|
| 10969 | SCF program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastscf
|
|---|
| 10970 | Integral program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastint
|
|---|
| 10971 | Gradient program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastgrad
|
|---|
| 10972 |
|
|---|
| 10973 | << Calculating on displaced geometry 8 (of 54) >>
|
|---|
| 10974 | << Calculating on displaced geometry 3 (of 54) >>
|
|---|
| 10975 | << Calculating on displaced geometry 18 (of 54) >>
|
|---|
| 10976 | << Calculating on displaced geometry 19 (of 54) >>
|
|---|
| 10977 | << Calculating on displaced geometry 22 (of 54) >>
|
|---|
| 10978 | << Calculating on displaced geometry 21 (of 54) >>
|
|---|
| 10979 | << Calculating on displaced geometry 25 (of 54) >>
|
|---|
| 10980 | << Calculating on displaced geometry 4 (of 54) >>
|
|---|
| 10981 | << Calculating on displaced geometry 23 (of 54) >>
|
|---|
| 10982 | << Calculating on displaced geometry 6 (of 54) >>
|
|---|
| 10983 | << Calculating on displaced geometry 10 (of 54) >>
|
|---|
| 10984 | << Calculating on displaced geometry 24 (of 54) >>
|
|---|
| 10985 | << Calculating on displaced geometry 26 (of 54) >>
|
|---|
| 10986 | << Calculating on displaced geometry 9 (of 54) >>
|
|---|
| 10987 | << Calculating on displaced geometry 1 (of 54) >>
|
|---|
| 10988 | << Calculating on displaced geometry 16 (of 54) >>
|
|---|
| 10989 | << Calculating on displaced geometry 12 (of 54) >>
|
|---|
| 10990 | << Calculating on displaced geometry 14 (of 54) >>
|
|---|
| 10991 | << Calculating on displaced geometry 2 (of 54) >>
|
|---|
| 10992 | << Calculating on displaced geometry 15 (of 54) >>
|
|---|
| 10993 | << Calculating on displaced geometry 13 (of 54) >>
|
|---|
| 10994 | << Calculating on displaced geometry 7 (of 54) >>
|
|---|
| 10995 | << Calculating on displaced geometry 17 (of 54) >>
|
|---|
| 10996 | << Calculating on displaced geometry 5 (of 54) >>
|
|---|
| 10997 | << Calculating on displaced geometry 11 (of 54) >>
|
|---|
| 10998 | << Calculating on displaced geometry 30 (of 54) >>
|
|---|
| 10999 | << Calculating on displaced geometry 28 (of 54) >>
|
|---|
| 11000 | << Calculating on displaced geometry 29 (of 54) >>
|
|---|
| 11001 | << Calculating on displaced geometry 20 (of 54) >>
|
|---|
| 11002 | << Calculating on displaced geometry 27 (of 54) >>
|
|---|
| 11003 | << Calculating on displaced geometry 31 (of 54) >>
|
|---|
| 11004 | << Calculating on displaced geometry 32 (of 54) >>
|
|---|
| 11005 | << Calculating on displaced geometry 33 (of 54) >>
|
|---|
| 11006 | << Calculating on displaced geometry 34 (of 54) >>
|
|---|
| 11007 | << Calculating on displaced geometry 35 (of 54) >>
|
|---|
| 11008 | << Calculating on displaced geometry 36 (of 54) >>
|
|---|
| 11009 | << Calculating on displaced geometry 37 (of 54) >>
|
|---|
| 11010 | << Calculating on displaced geometry 38 (of 54) >>
|
|---|
| 11011 | << Calculating on displaced geometry 39 (of 54) >>
|
|---|
| 11012 | << Calculating on displaced geometry 40 (of 54) >>
|
|---|
| 11013 | << Calculating on displaced geometry 41 (of 54) >>
|
|---|
| 11014 | << Calculating on displaced geometry 42 (of 54) >>
|
|---|
| 11015 | << Calculating on displaced geometry 43 (of 54) >>
|
|---|
| 11016 | << Calculating on displaced geometry 44 (of 54) >>
|
|---|
| 11017 | << Calculating on displaced geometry 45 (of 54) >>
|
|---|
| 11018 | << Calculating on displaced geometry 46 (of 54) >>
|
|---|
| 11019 | << Calculating on displaced geometry 47 (of 54) >>
|
|---|
| 11020 | << Calculating on displaced geometry 48 (of 54) >>
|
|---|
| 11021 | << Calculating on displaced geometry 49 (of 54) >>
|
|---|
| 11022 | << Calculating on displaced geometry 50 (of 54) >>
|
|---|
| 11023 | << Calculating on displaced geometry 51 (of 54) >>
|
|---|
| 11024 | << Calculating on displaced geometry 52 (of 54) >>
|
|---|
| 11025 | << Calculating on displaced geometry 53 (of 54) >>
|
|---|
| 11026 | << Calculating on displaced geometry 54 (of 54) >>
|
|---|
| 11027 |
|
|---|
| 11028 | ------------------------------
|
|---|
| 11029 | CARTESIAN GRADIENT (NUMERICAL)
|
|---|
| 11030 | -------------------------------
|
|---|
| 11031 | 1 S : 0.000000388 -0.000000413 -0.000000307
|
|---|
| 11032 | 2 H : -0.000000422 0.000000184 0.000000595
|
|---|
| 11033 | 3 H : 0.000000180 0.000000458 0.000000060
|
|---|
| 11034 | 4 N : 0.000001622 -0.000000422 -0.000008629
|
|---|
| 11035 | 5 H : -0.000001165 -0.000003994 0.000001688
|
|---|
| 11036 | 6 H : 0.000000151 0.000004278 0.000000626
|
|---|
| 11037 | 7 C : -0.000001194 0.000002221 0.000007715
|
|---|
| 11038 | 8 H : 0.000000056 -0.000000876 -0.000001113
|
|---|
| 11039 | 9 H : -0.000000151 -0.000000780 -0.000000123
|
|---|
| 11040 | 10 H : 0.000000535 -0.000000655 -0.000000512
|
|---|
| 11041 |
|
|---|
| 11042 | Norm of the cartesian gradient ... 0.000013670
|
|---|
| 11043 | RMS gradient ... 0.000002496
|
|---|
| 11044 | MAX gradient ... 0.000008629
|
|---|
| 11045 |
|
|---|
| 11046 | -------
|
|---|
| 11047 | TIMINGS
|
|---|
| 11048 | -------
|
|---|
| 11049 |
|
|---|
| 11050 | Total numerical gradient time ... 10069.750 sec
|
|---|
| 11051 |
|
|---|
| 11052 | ------------------------------------------------------------------------------
|
|---|
| 11053 | ORCA GEOMETRY RELAXATION STEP
|
|---|
| 11054 | ------------------------------------------------------------------------------
|
|---|
| 11055 |
|
|---|
| 11056 | Reading the OPT-File .... done
|
|---|
| 11057 | Getting information on internals .... done
|
|---|
| 11058 | Copying old internal coords+grads .... done
|
|---|
| 11059 | Making the new internal coordinates .... (new redundants).... done
|
|---|
| 11060 | Validating the new internal coordinates .... (new redundants).... done
|
|---|
| 11061 | Calculating the B-matrix .... done
|
|---|
| 11062 | Calculating the G,G- and P matrices .... done
|
|---|
| 11063 | Transforming gradient to internals .... done
|
|---|
| 11064 | Projecting the internal gradient .... done
|
|---|
| 11065 | Number of atoms .... 10
|
|---|
| 11066 | Number of internal coordinates .... 139
|
|---|
| 11067 | Current Energy .... -494.656925711 Eh
|
|---|
| 11068 | Current gradient norm .... 0.000013670 Eh/bohr
|
|---|
| 11069 | Maximum allowed component of the step .... 0.000
|
|---|
| 11070 | Current trust radius .... 0.300
|
|---|
| 11071 | Updating the Hessian (BFGS) .... done
|
|---|
| 11072 | Forming the augmented Hessian .... done
|
|---|
| 11073 | Diagonalizing the augmented Hessian .... done
|
|---|
| 11074 | Last element of RFO vector .... 0.999999987
|
|---|
| 11075 | Lowest eigenvalues of augmented Hessian:
|
|---|
| 11076 | -0.000000001 0.004358383 0.008367629 0.008436450 0.019785100
|
|---|
| 11077 | Length of the computed step .... 0.000161452
|
|---|
| 11078 | The final length of the internal step .... 0.000011474
|
|---|
| 11079 | Converting the step to cartesian space:
|
|---|
| 11080 | Initial RMS(Int)= 0.0000009732
|
|---|
| 11081 | Transforming coordinates:
|
|---|
| 11082 | Iter 0: RMS(Cart)= 0.0000008777 RMS(Int)= 0.0000008225
|
|---|
| 11083 | Iter 1: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000
|
|---|
| 11084 | done
|
|---|
| 11085 | Storing new coordinates .... done
|
|---|
| 11086 |
|
|---|
| 11087 | .--------------------.
|
|---|
| 11088 | ----------------------|Geometry convergence|-------------------------
|
|---|
| 11089 | Item value Tolerance Converged
|
|---|
| 11090 | ---------------------------------------------------------------------
|
|---|
| 11091 | Energy change -0.0000000000 0.0000000010 YES
|
|---|
| 11092 | RMS gradient 0.0000003630 0.0000080000 YES
|
|---|
| 11093 | MAX gradient 0.0000010282 0.0000010000 NO
|
|---|
| 11094 | RMS step 0.0000009732 0.0001000000 YES
|
|---|
| 11095 | MAX step 0.0000010000 0.0000010000 YES
|
|---|
| 11096 | ........................................................
|
|---|
| 11097 | Max(Bonds) 0.0000 Max(Angles) 0.00
|
|---|
| 11098 | Max(Dihed) 0.00 Max(Improp) 0.00
|
|---|
| 11099 | ---------------------------------------------------------------------
|
|---|
| 11100 |
|
|---|
| 11101 | The optimization has not yet converged - more geometry cycles are needed
|
|---|
| 11102 |
|
|---|
| 11103 |
|
|---|
| 11104 | ---------------------------------------------------------------------------
|
|---|
| 11105 | Redundant Internal Coordinates
|
|---|
| 11106 | (Angstroem and degrees)
|
|---|
| 11107 |
|
|---|
| 11108 | Definition Value dE/dq Step New-Value
|
|---|
| 11109 | ----------------------------------------------------------------------------
|
|---|
| 11110 | 1. B(H 1,S 0) 1.3518 -0.000000 -0.0000 1.3518
|
|---|
| 11111 | 2. B(H 2,S 0) 1.3390 0.000000 0.0000 1.3390
|
|---|
| 11112 | 3. B(N 3,H 1) 2.1471 0.000000 -0.0000 2.1471
|
|---|
| 11113 | 4. B(H 4,N 3) 1.0145 -0.000000 0.0000 1.0145
|
|---|
| 11114 | 5. B(H 4,H 1) 2.7675 0.000000 -0.0000 2.7675
|
|---|
| 11115 | 6. B(H 5,H 1) 2.7677 -0.000000 0.0000 2.7677
|
|---|
| 11116 | 7. B(H 5,N 3) 1.0145 0.000000 0.0000 1.0145
|
|---|
| 11117 | 8. B(C 6,H 1) 2.6940 -0.000000 -0.0000 2.6940
|
|---|
| 11118 | 9. B(C 6,N 3) 1.4721 0.000000 0.0000 1.4721
|
|---|
| 11119 | 10. B(H 7,C 6) 1.0957 0.000001 -0.0000 1.0957
|
|---|
| 11120 | 11. B(H 8,C 6) 1.0919 -0.000000 -0.0000 1.0919
|
|---|
| 11121 | 12. B(H 8,H 1) 2.7008 0.000000 -0.0000 2.7008
|
|---|
| 11122 | 13. B(H 9,H 1) 2.7010 0.000000 -0.0000 2.7010
|
|---|
| 11123 | 14. B(H 9,C 6) 1.0919 0.000001 -0.0000 1.0919
|
|---|
| 11124 | 15. A(H 1,S 0,H 2) 92.94 -0.000000 0.00 92.94
|
|---|
| 11125 | 16. A(S 0,H 1,H 9) 114.10 -0.000000 -0.00 114.10
|
|---|
| 11126 | 17. A(S 0,H 1,H 5) 160.66 0.000000 0.00 160.66
|
|---|
| 11127 | 18. A(H 5,H 1,H 9) 52.27 0.000000 -0.00 52.27
|
|---|
| 11128 | 19. A(N 3,H 1,C 6) 33.02 0.000000 0.00 33.02
|
|---|
| 11129 | 20. A(H 8,H 1,H 9) 38.08 0.000000 0.00 38.08
|
|---|
| 11130 | 21. A(S 0,H 1,H 4) 160.66 -0.000000 0.00 160.66
|
|---|
| 11131 | 22. A(S 0,H 1,H 8) 114.10 -0.000000 -0.00 114.10
|
|---|
| 11132 | 23. A(N 3,H 1,H 5) 18.95 0.000000 -0.00 18.95
|
|---|
| 11133 | 24. A(H 4,H 1,H 9) 65.14 -0.000000 0.00 65.14
|
|---|
| 11134 | 25. A(H 5,H 1,H 8) 65.14 0.000000 -0.00 65.14
|
|---|
| 11135 | 26. A(N 3,H 1,H 8) 49.68 0.000000 -0.00 49.68
|
|---|
| 11136 | 27. A(H 4,H 1,H 8) 52.27 -0.000000 0.00 52.27
|
|---|
| 11137 | 28. A(C 6,H 1,H 8) 23.35 -0.000000 0.00 23.35
|
|---|
| 11138 | 29. A(H 5,H 1,C 6) 44.17 0.000000 -0.00 44.17
|
|---|
| 11139 | 30. A(N 3,H 1,H 4) 18.95 -0.000000 -0.00 18.95
|
|---|
| 11140 | 31. A(C 6,H 1,H 9) 23.35 0.000000 0.00 23.35
|
|---|
| 11141 | 32. A(N 3,H 1,H 9) 49.67 0.000000 0.00 49.67
|
|---|
| 11142 | 33. A(H 4,H 1,C 6) 44.17 -0.000000 0.00 44.17
|
|---|
| 11143 | 34. A(H 4,H 1,H 5) 34.13 0.000000 -0.00 34.13
|
|---|
| 11144 | 35. A(S 0,H 1,C 6) 129.38 -0.000000 -0.00 129.38
|
|---|
| 11145 | 36. A(S 0,H 1,N 3) 162.39 -0.000000 -0.00 162.39
|
|---|
| 11146 | 37. A(H 4,N 3,C 6) 110.07 -0.000001 0.00 110.07
|
|---|
| 11147 | 38. A(H 1,N 3,C 6) 94.36 -0.000000 0.00 94.36
|
|---|
| 11148 | 39. A(H 1,N 3,H 5) 117.64 -0.000000 0.00 117.64
|
|---|
| 11149 | 40. A(H 1,N 3,H 4) 117.62 0.000000 0.00 117.62
|
|---|
| 11150 | 41. A(H 5,N 3,C 6) 110.07 0.000001 -0.00 110.07
|
|---|
| 11151 | 42. A(H 4,N 3,H 5) 106.36 0.000000 -0.00 106.36
|
|---|
| 11152 | 43. A(H 1,H 4,N 3) 43.42 -0.000000 -0.00 43.42
|
|---|
| 11153 | 44. A(H 1,H 5,N 3) 43.41 0.000000 -0.00 43.41
|
|---|
| 11154 | 45. A(H 7,C 6,H 8) 108.43 -0.000000 0.00 108.43
|
|---|
| 11155 | 46. A(H 1,C 6,H 9) 78.68 0.000000 -0.00 78.68
|
|---|
| 11156 | 47. A(H 1,C 6,H 8) 78.67 0.000000 -0.00 78.67
|
|---|
| 11157 | 48. A(H 1,C 6,H 7) 167.07 0.000000 -0.00 167.07
|
|---|
| 11158 | 49. A(N 3,C 6,H 8) 108.88 0.000000 -0.00 108.88
|
|---|
| 11159 | 50. A(H 1,C 6,N 3) 52.62 0.000000 -0.00 52.62
|
|---|
| 11160 | 51. A(H 8,C 6,H 9) 107.58 0.000000 0.00 107.58
|
|---|
| 11161 | 52. A(N 3,C 6,H 7) 114.44 0.000000 -0.00 114.44
|
|---|
| 11162 | 53. A(H 7,C 6,H 9) 108.43 -0.000000 0.00 108.43
|
|---|
| 11163 | 54. A(N 3,C 6,H 9) 108.88 -0.000000 -0.00 108.88
|
|---|
| 11164 | 55. A(H 1,H 8,C 6) 77.98 -0.000000 0.00 77.98
|
|---|
| 11165 | 56. A(H 1,H 9,C 6) 77.97 -0.000000 0.00 77.97
|
|---|
| 11166 | 57. D(H 9,H 1,S 0,H 2) -159.08 -0.000000 0.00 -159.08
|
|---|
| 11167 | 58. D(C 6,H 1,S 0,H 2) 179.98 -0.000000 0.00 179.98
|
|---|
| 11168 | 59. D(H 8,H 1,S 0,H 2) 159.04 -0.000000 0.00 159.04
|
|---|
| 11169 | 60. D(H 4,H 1,S 0,H 2) 117.59 0.000000 -0.00 117.59
|
|---|
| 11170 | 61. D(N 3,H 1,S 0,H 2) 179.98 0.000000 -0.00 179.98
|
|---|
| 11171 | 62. D(H 5,H 1,S 0,H 2) -117.64 0.000000 -0.00 -117.64
|
|---|
| 11172 | 63. D(H 4,N 3,H 1,C 6) -115.36 0.000001 -0.00 -115.36
|
|---|
| 11173 | 64. D(H 4,N 3,H 1,S 0) -115.36 0.000000 -0.00 -115.36
|
|---|
| 11174 | 65. D(H 5,N 3,H 1,S 0) 115.37 0.000000 -0.00 115.37
|
|---|
| 11175 | 66. D(C 6,N 3,H 1,H 9) -25.33 -0.000000 0.00 -25.33
|
|---|
| 11176 | 67. D(H 4,N 3,H 1,H 8) -90.03 0.000001 -0.00 -90.03
|
|---|
| 11177 | 68. D(C 6,N 3,H 1,H 4) 115.36 -0.000001 0.00 115.36
|
|---|
| 11178 | 69. D(H 5,N 3,H 1,H 4) -129.27 -0.000000 0.00 -129.27
|
|---|
| 11179 | 70. D(H 5,N 3,H 1,H 9) 90.04 0.000001 -0.00 90.04
|
|---|
| 11180 | 71. D(H 4,N 3,H 1,H 5) 129.27 0.000000 -0.00 129.27
|
|---|
| 11181 | 72. D(C 6,N 3,H 1,S 0) 0.00 -0.000001 0.00 0.00
|
|---|
| 11182 | 73. D(C 6,N 3,H 1,H 5) -115.37 -0.000001 0.00 -115.37
|
|---|
| 11183 | 74. D(H 5,N 3,H 1,H 8) 140.70 0.000001 -0.00 140.70
|
|---|
| 11184 | 75. D(C 6,N 3,H 1,H 8) 25.33 -0.000000 0.00 25.33
|
|---|
| 11185 | 76. D(H 5,N 3,H 1,C 6) 115.37 0.000001 -0.00 115.37
|
|---|
| 11186 | 77. D(H 4,N 3,H 1,H 9) -140.69 0.000001 -0.00 -140.69
|
|---|
| 11187 | 78. D(H 1,H 4,N 3,C 6) -106.41 0.000001 -0.00 -106.41
|
|---|
| 11188 | 79. D(H 1,H 4,N 3,H 5) 134.37 -0.000000 0.00 134.37
|
|---|
| 11189 | 80. D(N 3,H 4,H 1,C 6) 44.96 0.000001 -0.00 44.96
|
|---|
| 11190 | 81. D(N 3,H 4,H 1,H 5) -26.62 -0.000000 0.00 -26.62
|
|---|
| 11191 | 82. D(N 3,H 4,H 1,S 0) 124.38 0.000000 -0.00 124.38
|
|---|
| 11192 | 83. D(N 3,H 4,H 1,H 9) 32.16 0.000001 -0.00 32.16
|
|---|
| 11193 | 84. D(N 3,H 4,H 1,H 8) 74.56 0.000001 -0.00 74.56
|
|---|
| 11194 | 85. D(N 3,H 5,H 1,S 0) -124.37 -0.000000 0.00 -124.37
|
|---|
| 11195 | 86. D(N 3,H 5,H 1,C 6) -44.95 0.000001 -0.00 -44.95
|
|---|
| 11196 | 87. D(H 1,H 5,N 3,C 6) 106.42 0.000000 -0.00 106.42
|
|---|
| 11197 | 88. D(H 1,H 5,N 3,H 4) -134.37 0.000000 -0.00 -134.37
|
|---|
| 11198 | 89. D(N 3,H 5,H 1,H 9) -74.56 0.000001 -0.00 -74.56
|
|---|
| 11199 | 90. D(N 3,H 5,H 1,H 8) -32.15 0.000001 -0.00 -32.15
|
|---|
| 11200 | 91. D(N 3,H 5,H 1,H 4) 26.63 -0.000000 0.00 26.63
|
|---|
| 11201 | 92. D(H 8,C 6,N 3,H 1) -58.50 0.000000 -0.00 -58.50
|
|---|
| 11202 | 93. D(H 8,C 6,N 3,H 5) 179.95 0.000000 -0.00 179.95
|
|---|
| 11203 | 94. D(H 8,C 6,N 3,H 4) 63.03 -0.000000 0.00 63.03
|
|---|
| 11204 | 95. D(H 7,C 6,N 3,H 5) 58.46 0.000000 -0.00 58.46
|
|---|
| 11205 | 96. D(H 7,C 6,N 3,H 4) -58.47 -0.000000 0.00 -58.47
|
|---|
| 11206 | 97. D(H 9,C 6,H 1,H 8) 110.75 -0.000000 0.00 110.75
|
|---|
| 11207 | 98. D(H 9,C 6,H 1,H 4) -149.53 0.000000 0.00 -149.53
|
|---|
| 11208 | 99. D(H 9,C 6,H 1,N 3) -124.62 0.000000 -0.00 -124.62
|
|---|
| 11209 | 100. D(H 9,C 6,H 1,S 0) 55.38 0.000000 0.00 55.38
|
|---|
| 11210 | 101. D(H 8,C 6,H 1,H 9) -110.75 0.000000 -0.00 -110.75
|
|---|
| 11211 | 102. D(H 8,C 6,H 1,H 5) 149.53 0.000000 -0.00 149.53
|
|---|
| 11212 | 103. D(H 8,C 6,H 1,H 4) 99.72 0.000000 0.00 99.72
|
|---|
| 11213 | 104. D(H 8,C 6,H 1,N 3) 124.63 0.000000 -0.00 124.63
|
|---|
| 11214 | 105. D(H 8,C 6,H 1,S 0) -55.37 0.000000 -0.00 -55.37
|
|---|
| 11215 | 106. D(H 7,C 6,H 1,H 9) 124.64 -0.000000 0.00 124.65
|
|---|
| 11216 | 107. D(H 7,C 6,H 1,H 8) -124.60 -0.000000 0.00 -124.60
|
|---|
| 11217 | 108. D(H 7,C 6,H 1,H 5) 24.93 -0.000000 0.00 24.93
|
|---|
| 11218 | 109. D(H 7,C 6,H 1,H 4) -24.88 -0.000000 0.00 -24.88
|
|---|
| 11219 | 110. D(H 9,C 6,H 1,H 5) -99.72 0.000000 0.00 -99.72
|
|---|
| 11220 | 111. D(H 7,C 6,H 1,N 3) 0.03 0.000000 0.00 0.03
|
|---|
| 11221 | 112. D(N 3,C 6,H 1,H 9) 124.62 -0.000000 0.00 124.62
|
|---|
| 11222 | 113. D(N 3,C 6,H 1,H 8) -124.63 -0.000000 0.00 -124.63
|
|---|
| 11223 | 114. D(H 7,C 6,N 3,H 1) -179.99 0.000000 0.00 -179.99
|
|---|
| 11224 | 115. D(N 3,C 6,H 1,H 5) 24.90 -0.000000 0.00 24.90
|
|---|
| 11225 | 116. D(N 3,C 6,H 1,S 0) -180.00 -0.000000 0.00 -180.00
|
|---|
| 11226 | 117. D(H 7,C 6,H 1,S 0) -179.97 -0.000000 0.00 -179.97
|
|---|
| 11227 | 118. D(H 9,C 6,N 3,H 4) -179.95 0.000000 0.00 -179.95
|
|---|
| 11228 | 119. D(H 1,C 6,N 3,H 5) -121.55 0.000000 -0.00 -121.55
|
|---|
| 11229 | 120. D(H 1,C 6,N 3,H 4) 121.53 -0.000000 0.00 121.53
|
|---|
| 11230 | 121. D(H 9,C 6,N 3,H 1) 58.52 0.000000 -0.00 58.52
|
|---|
| 11231 | 122. D(H 9,C 6,N 3,H 5) -63.03 0.000000 -0.00 -63.03
|
|---|
| 11232 | 123. D(N 3,C 6,H 1,H 4) -24.91 -0.000000 0.00 -24.91
|
|---|
| 11233 | 124. D(H 1,H 8,C 6,H 7) 168.80 0.000000 -0.00 168.80
|
|---|
| 11234 | 125. D(H 1,H 8,C 6,N 3) 43.71 -0.000000 0.00 43.71
|
|---|
| 11235 | 126. D(C 6,H 8,H 1,H 9) 36.95 0.000000 -0.00 36.95
|
|---|
| 11236 | 127. D(C 6,H 8,H 1,H 5) -22.92 0.000000 -0.00 -22.92
|
|---|
| 11237 | 128. D(C 6,H 8,H 1,H 4) -60.26 0.000000 -0.00 -60.26
|
|---|
| 11238 | 129. D(C 6,H 8,H 1,N 3) -36.02 0.000000 -0.00 -36.02
|
|---|
| 11239 | 130. D(H 1,H 8,C 6,H 9) -74.13 -0.000000 0.00 -74.13
|
|---|
| 11240 | 131. D(C 6,H 8,H 1,S 0) 135.83 0.000000 -0.00 135.83
|
|---|
| 11241 | 132. D(H 1,H 9,C 6,H 8) 74.12 0.000000 -0.00 74.12
|
|---|
| 11242 | 133. D(H 1,H 9,C 6,H 7) -168.81 -0.000000 0.00 -168.81
|
|---|
| 11243 | 134. D(H 1,H 9,C 6,N 3) -43.72 -0.000000 0.00 -43.72
|
|---|
| 11244 | 135. D(C 6,H 9,H 1,H 8) -36.95 0.000000 0.00 -36.95
|
|---|
| 11245 | 136. D(C 6,H 9,H 1,H 5) 60.26 0.000000 -0.00 60.26
|
|---|
| 11246 | 137. D(C 6,H 9,H 1,H 4) 22.92 -0.000000 0.00 22.92
|
|---|
| 11247 | 138. D(C 6,H 9,H 1,N 3) 36.03 0.000000 -0.00 36.03
|
|---|
| 11248 | 139. D(C 6,H 9,H 1,S 0) -135.82 0.000000 0.00 -135.82
|
|---|
| 11249 | ----------------------------------------------------------------------------
|
|---|
| 11250 |
|
|---|
| 11251 | *************************************************************
|
|---|
| 11252 | * GEOMETRY OPTIMIZATION CYCLE 5 *
|
|---|
| 11253 | *************************************************************
|
|---|
| 11254 | ---------------------------------
|
|---|
| 11255 | CARTESIAN COORDINATES (ANGSTROEM)
|
|---|
| 11256 | ---------------------------------
|
|---|
| 11257 | S 0.000003 -0.000001 0.000001
|
|---|
| 11258 | H 1.351777 -0.000001 0.000001
|
|---|
| 11259 | H -0.068610 1.337240 -0.000001
|
|---|
| 11260 | N 3.398301 -0.649471 0.000249
|
|---|
| 11261 | H 3.963092 -0.424509 0.812383
|
|---|
| 11262 | H 3.963349 -0.425087 -0.811865
|
|---|
| 11263 | C 3.060967 -2.082441 0.000793
|
|---|
| 11264 | H 3.928087 -2.752330 0.001157
|
|---|
| 11265 | H 2.454595 -2.302268 0.881840
|
|---|
| 11266 | H 2.454801 -2.302995 -0.880215
|
|---|
| 11267 |
|
|---|
| 11268 | ----------------------------
|
|---|
| 11269 | CARTESIAN COORDINATES (A.U.)
|
|---|
| 11270 | ----------------------------
|
|---|
| 11271 | NO LB ZA FRAG MASS X Y Z
|
|---|
| 11272 | 0 S 16.0000 0 31.972 0.000005 -0.000002 0.000002
|
|---|
| 11273 | 1 H 1.0000 0 1.008 2.554488 -0.000001 0.000001
|
|---|
| 11274 | 2 H 1.0000 0 1.008 -0.129654 2.527017 -0.000002
|
|---|
| 11275 | 3 N 7.0000 0 14.003 6.421857 -1.227322 0.000471
|
|---|
| 11276 | 4 H 1.0000 0 1.008 7.489158 -0.802205 1.535182
|
|---|
| 11277 | 5 H 1.0000 0 1.008 7.489644 -0.803299 -1.534202
|
|---|
| 11278 | 6 C 6.0000 0 12.000 5.784389 -3.935243 0.001499
|
|---|
| 11279 | 7 H 1.0000 0 1.008 7.423008 -5.201150 0.002187
|
|---|
| 11280 | 8 H 1.0000 0 1.008 4.638513 -4.350657 1.666435
|
|---|
| 11281 | 9 H 1.0000 0 1.008 4.638902 -4.352031 -1.663366
|
|---|
| 11282 |
|
|---|
| 11283 | --------------------------------
|
|---|
| 11284 | INTERNAL COORDINATES (ANGSTROEM)
|
|---|
| 11285 | --------------------------------
|
|---|
| 11286 | S 0 0 0 0.000000000000 0.00000000 0.00000000
|
|---|
| 11287 | H 1 0 0 1.351774314240 0.00000000 0.00000000
|
|---|
| 11288 | H 1 2 0 1.338999767017 92.93721086 0.00000000
|
|---|
| 11289 | N 2 1 3 2.147107294594 162.39300277 179.97808424
|
|---|
| 11290 | H 4 2 1 1.014474488399 117.62403557 244.64049776
|
|---|
| 11291 | H 4 2 1 1.014473446129 117.63884985 115.37175501
|
|---|
| 11292 | C 4 2 1 1.472140661060 94.36023432 0.00000000
|
|---|
| 11293 | H 7 4 2 1.095741211630 114.44094746 180.00625711
|
|---|
| 11294 | H 7 4 2 1.091903575690 108.87583410 301.49678563
|
|---|
| 11295 | H 7 4 2 1.091905063293 108.87634216 58.51692729
|
|---|
| 11296 |
|
|---|
| 11297 | ---------------------------
|
|---|
| 11298 | INTERNAL COORDINATES (A.U.)
|
|---|
| 11299 | ---------------------------
|
|---|
| 11300 | S 0 0 0 0.000000000000 0.00000000 0.00000000
|
|---|
| 11301 | H 1 0 0 2.554483248784 0.00000000 0.00000000
|
|---|
| 11302 | H 1 2 0 2.530342853046 92.93721086 0.00000000
|
|---|
| 11303 | N 2 1 3 4.057444766927 162.39300277 179.97808424
|
|---|
| 11304 | H 4 2 1 1.917078952925 117.62403557 244.64049776
|
|---|
| 11305 | H 4 2 1 1.917076983320 117.63884985 115.37175501
|
|---|
| 11306 | C 4 2 1 2.781942680013 94.36023432 0.00000000
|
|---|
| 11307 | H 7 4 2 2.070650803631 114.44094746 180.00625711
|
|---|
| 11308 | H 7 4 2 2.063398722703 108.87583410 301.49678563
|
|---|
| 11309 | H 7 4 2 2.063401533867 108.87634216 58.51692729
|
|---|
| 11310 |
|
|---|
| 11311 |
|
|---|
| 11312 |
|
|---|
| 11313 | ************************************************************
|
|---|
| 11314 | * Program running with 30 parallel MPI-processes *
|
|---|
| 11315 | * working on a common directory *
|
|---|
| 11316 | ************************************************************
|
|---|
| 11317 | ------------------------------------------------------------------------------
|
|---|
| 11318 | ___
|
|---|
| 11319 | / \ - P O W E R E D B Y -
|
|---|
| 11320 | / \
|
|---|
| 11321 | | | | _ _ __ _____ __ __
|
|---|
| 11322 | | | | | | | | / \ | _ \ | | / |
|
|---|
| 11323 | \ \/ | | | | / \ | | | | | | / /
|
|---|
| 11324 | / \ \ | |__| | / /\ \ | |_| | | |/ /
|
|---|
| 11325 | | | | | __ | / /__\ \ | / | \
|
|---|
| 11326 | | | | | | | | | __ | | \ | |\ \
|
|---|
| 11327 | \ / | | | | | | | | | |\ \ | | \ \
|
|---|
| 11328 | \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|---|
| 11329 |
|
|---|
| 11330 | - O R C A' S B I G F R I E N D -
|
|---|
| 11331 | &
|
|---|
| 11332 | - I N T E G R A L F E E D E R -
|
|---|
| 11333 |
|
|---|
| 11334 | v1 FN, 2020, v2 2021
|
|---|
| 11335 | ------------------------------------------------------------------------------
|
|---|
| 11336 |
|
|---|
| 11337 |
|
|---|
| 11338 | Reading SHARK input file ma.h2s-opt-freq-ccsdt-tz-mo2.SHARKINP.tmp ... ok
|
|---|
| 11339 | ----------------------
|
|---|
| 11340 | SHARK INTEGRAL PACKAGE
|
|---|
| 11341 | ----------------------
|
|---|
| 11342 |
|
|---|
| 11343 | Number of atoms ... 10
|
|---|
| 11344 | Number of basis functions ... 345
|
|---|
| 11345 | Number of shells ... 135
|
|---|
| 11346 | Maximum angular momentum ... 3
|
|---|
| 11347 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 11348 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 11349 | Printlevel ... 1
|
|---|
| 11350 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 11351 | Coulomb Range Separation ... NOT USED
|
|---|
| 11352 | Exchange Range Separation ... NOT USED
|
|---|
| 11353 | Finite Nucleus Model ... NOT USED
|
|---|
| 11354 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 11355 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 11356 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 11357 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 11358 | Integral threshold ... 1.000000e-12
|
|---|
| 11359 | Primitive cut-off ... 1.000000e-14
|
|---|
| 11360 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 11361 |
|
|---|
| 11362 | Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 135
|
|---|
| 11363 | Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 108
|
|---|
| 11364 | Organizing shell pair data ... done ( 0.1 sec)
|
|---|
| 11365 | Shell pair information
|
|---|
| 11366 | Total number of shell pairs ... 9180
|
|---|
| 11367 | Shell pairs after pre-screening ... 8302
|
|---|
| 11368 | Total number of primitive shell pairs ... 11808
|
|---|
| 11369 | Primitive shell pairs kept ... 10191
|
|---|
| 11370 | la=0 lb=0: 1884 shell pairs
|
|---|
| 11371 | la=1 lb=0: 2310 shell pairs
|
|---|
| 11372 | la=1 lb=1: 727 shell pairs
|
|---|
| 11373 | la=2 lb=0: 1444 shell pairs
|
|---|
| 11374 | la=2 lb=1: 875 shell pairs
|
|---|
| 11375 | la=2 lb=2: 293 shell pairs
|
|---|
| 11376 | la=3 lb=0: 377 shell pairs
|
|---|
| 11377 | la=3 lb=1: 227 shell pairs
|
|---|
| 11378 | la=3 lb=2: 144 shell pairs
|
|---|
| 11379 | la=3 lb=3: 21 shell pairs
|
|---|
| 11380 |
|
|---|
| 11381 | Calculating one electron integrals ... done ( 0.0 sec)
|
|---|
| 11382 | Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.394367491058 Eh
|
|---|
| 11383 |
|
|---|
| 11384 | SHARK setup successfully completed in 0.3 seconds
|
|---|
| 11385 |
|
|---|
| 11386 | Maximum memory used throughout the entire GTOINT-calculation: 52.8 MB
|
|---|
| 11387 |
|
|---|
| 11388 |
|
|---|
| 11389 | ************************************************************
|
|---|
| 11390 | * Program running with 30 parallel MPI-processes *
|
|---|
| 11391 | * working on a common directory *
|
|---|
| 11392 | ************************************************************
|
|---|
| 11393 |
|
|---|
| 11394 | Diagonalization of the overlap matrix:
|
|---|
| 11395 | Smallest eigenvalue ... 2.484e-05
|
|---|
| 11396 | Time for diagonalization ... 0.010 sec
|
|---|
| 11397 | Threshold for overlap eigenvalues ... 1.000e-08
|
|---|
| 11398 | Number of eigenvalues below threshold ... 0
|
|---|
| 11399 | Time for construction of square roots ... 0.012 sec
|
|---|
| 11400 | Total time needed ... 0.024 sec
|
|---|
| 11401 |
|
|---|
| 11402 | --------------
|
|---|
| 11403 | SCF ITERATIONS
|
|---|
| 11404 | --------------
|
|---|
| 11405 | ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
|
|---|
| 11406 | *** Starting incremental Fock matrix formation ***
|
|---|
| 11407 | *** Initiating the SOSCF procedure ***
|
|---|
| 11408 | *** Re-Reading the Fockian ***
|
|---|
| 11409 | *** Removing any level shift ***
|
|---|
| 11410 | ITER Energy Delta-E Grad Rot Max-DP RMS-DP
|
|---|
| 11411 | 0 -493.97238155 -493.9723815487 0.000000 0.000000 0.000000 0.000000
|
|---|
| 11412 | *** Restarting incremental Fock matrix formation ***
|
|---|
| 11413 | **** Energy Check signals convergence ****
|
|---|
| 11414 | ***Rediagonalizing the Fockian in SOSCF/NRSCF***
|
|---|
| 11415 |
|
|---|
| 11416 | *****************************************************
|
|---|
| 11417 | * SUCCESS *
|
|---|
| 11418 | * SCF CONVERGED AFTER 1 CYCLES *
|
|---|
| 11419 | *****************************************************
|
|---|
| 11420 |
|
|---|
| 11421 | Total Energy : -493.97238155 Eh -13441.67186 eV
|
|---|
| 11422 | Last Energy change ... 5.6843e-13 Tolerance : 1.0000e-09
|
|---|
| 11423 | Last MAX-Density change ... 1.6994e-07 Tolerance : 1.0000e-08
|
|---|
| 11424 | **** THE GBW FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.gbw) ****
|
|---|
| 11425 | **** DENSITY ma.h2s-opt-freq-ccsdt-tz-mo2.scfp WAS UPDATED ****
|
|---|
| 11426 | **** ENERGY FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.en.tmp) ****
|
|---|
| 11427 | **** THE GBW FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.gbw) ****
|
|---|
| 11428 | **** DENSITY ma.h2s-opt-freq-ccsdt-tz-mo2.scfp WAS UPDATED ****
|
|---|
| 11429 | Total SCF time: 0 days 0 hours 0 min 2 sec
|
|---|
| 11430 |
|
|---|
| 11431 | Maximum memory used throughout the entire SCF-calculation: 234.8 MB
|
|---|
| 11432 |
|
|---|
| 11433 |
|
|---|
| 11434 | ************************************************************
|
|---|
| 11435 | * Program running with 30 parallel MPI-processes *
|
|---|
| 11436 | * working on a common directory *
|
|---|
| 11437 | ************************************************************
|
|---|
| 11438 |
|
|---|
| 11439 |
|
|---|
| 11440 | --------------------------------------------------------------------------------
|
|---|
| 11441 | ORCA-MATRIX DRIVEN CI
|
|---|
| 11442 | --------------------------------------------------------------------------------
|
|---|
| 11443 |
|
|---|
| 11444 | --------------------------------
|
|---|
| 11445 | AUTOMATIC CHOICE OF INCORE LEVEL
|
|---|
| 11446 | --------------------------------
|
|---|
| 11447 |
|
|---|
| 11448 | Memory available ... 6000.00 MB
|
|---|
| 11449 | Memory needed for S+T ... 127.04 MB
|
|---|
| 11450 | Memory needed for J+K ... 254.38 MB
|
|---|
| 11451 | Memory needed for DIIS ... 1778.60 MB
|
|---|
| 11452 | Memory needed for 3-ext ... 2046.81 MB
|
|---|
| 11453 | Memory needed for 4-ext ... 27073.67 MB
|
|---|
| 11454 | Memory needed for triples ... 930.37 MB
|
|---|
| 11455 | -> Final InCoreLevel ... 4
|
|---|
| 11456 | -> check shows that triples correction can be computed
|
|---|
| 11457 |
|
|---|
| 11458 |
|
|---|
| 11459 | Wavefunction type
|
|---|
| 11460 | -----------------
|
|---|
| 11461 | Correlation treatment ... CCSD
|
|---|
| 11462 | Single excitations ... ON
|
|---|
| 11463 | Orbital optimization ... OFF
|
|---|
| 11464 | Calculation of Z vector ... OFF
|
|---|
| 11465 | Calculation of Brueckner orbitals ... OFF
|
|---|
| 11466 | Perturbative triple excitations ... ON
|
|---|
| 11467 | Calculation of F12 correction ... OFF
|
|---|
| 11468 | Frozen core treatment ... chemical core (14 el)
|
|---|
| 11469 | Reference Wavefunction ... RHF
|
|---|
| 11470 | Internal Orbitals: 7 ... 17 ( 11 MO's/ 22 electrons)
|
|---|
| 11471 | Virtual Orbitals: 18 ... 307 (290 MO's )
|
|---|
| 11472 | Number of AO's ... 308
|
|---|
| 11473 | Number of electrons ... 36
|
|---|
| 11474 | Number of correlated electrons ... 22
|
|---|
| 11475 |
|
|---|
| 11476 | Algorithmic settings
|
|---|
| 11477 | --------------------
|
|---|
| 11478 | Integral transformation ... AO direct full transformation
|
|---|
| 11479 | K(C) Formation ... FULL-MO TRAFO
|
|---|
| 11480 | Maximum number of iterations ... 50
|
|---|
| 11481 | Convergence tolerance (max. residuum) ... 1.000e-06
|
|---|
| 11482 | Level shift for amplitude update ... 2.000e-01
|
|---|
| 11483 | Maximum number of DIIS vectors ... 7
|
|---|
| 11484 | DIIS turned on at iteration ... 0
|
|---|
| 11485 | Damping before turning on DIIS ... 0.500
|
|---|
| 11486 | Damping after turning on DIIS ... 0.000
|
|---|
| 11487 | Pair specific amplitude update ... OFF
|
|---|
| 11488 | Natural orbital iterations ... OFF
|
|---|
| 11489 | Perturbative natural orbital generation ... OFF
|
|---|
| 11490 | Printlevel ... 2
|
|---|
| 11491 |
|
|---|
| 11492 | Memory handling:
|
|---|
| 11493 | ----------------
|
|---|
| 11494 | Maximum memory for working arrays ... 6000 MB
|
|---|
| 11495 | Data storage in matrix containers ... UNCOMPRESSED
|
|---|
| 11496 | Data type for integral storage ... DOUBLE
|
|---|
| 11497 | In-Core Storage of quantities:
|
|---|
| 11498 | Amplitudes+Sigma Vector ... YES
|
|---|
| 11499 | J+K operators ... YES
|
|---|
| 11500 | DIIS vectors ... YES
|
|---|
| 11501 | 3-external integrals ... YES
|
|---|
| 11502 | 4-external integrals ... NO
|
|---|
| 11503 |
|
|---|
| 11504 |
|
|---|
| 11505 | Initializing the integral package ... done
|
|---|
| 11506 | Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1
|
|---|
| 11507 |
|
|---|
| 11508 | --------------------------
|
|---|
| 11509 | CLOSED-SHELL FOCK OPERATOR
|
|---|
| 11510 | --------------------------
|
|---|
| 11511 |
|
|---|
| 11512 | Restoring SHARK [2] ... ok
|
|---|
| 11513 | Recanonicalizing the internal orbitals
|
|---|
| 11514 | Recanonicalizing the virtual orbitals
|
|---|
| 11515 | Time needed for Fock operator ... 1.998 sec
|
|---|
| 11516 | Reference energy ... -493.972381549
|
|---|
| 11517 |
|
|---|
| 11518 | ------------------------------
|
|---|
| 11519 | PARTIAL COULOMB TRANSFORMATION
|
|---|
| 11520 | ------------------------------
|
|---|
| 11521 |
|
|---|
| 11522 | Transformation type ... one-operator
|
|---|
| 11523 | Dimension of the basis ... 308
|
|---|
| 11524 | Number of internal MOs ... 301 (7-307)
|
|---|
| 11525 | Pair cutoff ... 0.000e+00 Eh
|
|---|
| 11526 | Number of AO pairs included in the trafo ... 47586
|
|---|
| 11527 | Total Number of distinct AO pairs ... 47586
|
|---|
| 11528 | Memory devoted for trafo ... 6000.0 MB
|
|---|
| 11529 | Max. Number of MO pairs treated together ... 16526
|
|---|
| 11530 | Max. Number of MOs treated per batch ... 53
|
|---|
| 11531 | Number Format for Storage ... Double (8 Byte)
|
|---|
| 11532 | AO-integral source ... DIRECT
|
|---|
| 11533 | Integral package used ... LIBINT
|
|---|
| 11534 |
|
|---|
| 11535 | Starting integral evaluation:
|
|---|
| 11536 | <ss|**>: <sp|**>: 5642082 b 0 skpd 0.513 s ( 0.000 ms/b)
|
|---|
| 11537 | <sd|**>: 8486199 b 0 skpd 0.983 s ( 0.000 ms/b)
|
|---|
| 11538 | 5959377 b 0 skpd 0.964 s ( 0.000 ms/b)
|
|---|
| 11539 | <sf|**>: 1517247 b 0 skpd 0.414 s ( 0.000 ms/b)
|
|---|
| 11540 | <pp|**>: 3357558 b 0 skpd 0.909 s ( 0.000 ms/b)
|
|---|
| 11541 | <pd|**>: 4563279 b 0 skpd 1.826 s ( 0.000 ms/b)
|
|---|
| 11542 | <pf|**>: 1165338 b 0 skpd 0.775 s ( 0.001 ms/b)
|
|---|
| 11543 | <dd|**>: 1644165 b 0 skpd 1.105 s ( 0.001 ms/b)
|
|---|
| 11544 | <df|**>: 824967 b 0 skpd 0.858 s ( 0.001 ms/b)
|
|---|
| 11545 | <ff|**>: 121149 b 0 skpd 0.232 s ( 0.002 ms/b)
|
|---|
| 11546 | Closing buffer AOJ (15.72 GB; CompressionRatio= 1.00)
|
|---|
| 11547 | Collecting buffer AOJ
|
|---|
| 11548 | ... done with AO integral generation
|
|---|
| 11549 | Number of MO pairs included in the trafo ... 45451
|
|---|
| 11550 | ... Now sorting integrals
|
|---|
| 11551 | IBATCH = 1 of 1
|
|---|
| 11552 | Closing buffer JAO (16.11 GB; CompressionRatio= 1.00)
|
|---|
| 11553 | Collecting buffer JAO
|
|---|
| 11554 | TOTAL TIME for half transformation ... 20.969 sec
|
|---|
| 11555 | AO-integral generation ... 3.360 sec
|
|---|
| 11556 | Half transformation ... 5.241 sec
|
|---|
| 11557 | J-integral sorting ... 11.075 sec
|
|---|
| 11558 |
|
|---|
| 11559 | -------------------------- SECOND HALF TRANSFORMATION --------------------------
|
|---|
| 11560 | Formation of (pq|rs) ... ok ( 8.399 sec)
|
|---|
| 11561 | Integral sorting ... ok ( 79.319 sec)
|
|---|
| 11562 |
|
|---|
| 11563 | ------------------
|
|---|
| 11564 | CLOSED SHELL GUESS
|
|---|
| 11565 | ------------------
|
|---|
| 11566 |
|
|---|
| 11567 | Initial guess performed in 0.155 sec
|
|---|
| 11568 | E(0) ... -493.972381549
|
|---|
| 11569 | E(MP2) ... -0.613555367
|
|---|
| 11570 | Initial E(tot) ... -494.585936916
|
|---|
| 11571 | <T|T> ... 0.200801569
|
|---|
| 11572 | Number of pairs included ... 66
|
|---|
| 11573 | Total number of pairs ... 66
|
|---|
| 11574 |
|
|---|
| 11575 | ------------------------------------------------
|
|---|
| 11576 | RHF COUPLED CLUSTER ITERATIONS
|
|---|
| 11577 | ------------------------------------------------
|
|---|
| 11578 |
|
|---|
| 11579 | Number of amplitudes to be optimized ... 5553790
|
|---|
| 11580 |
|
|---|
| 11581 | Iter E(tot) E(Corr) Delta-E Residual Time
|
|---|
| 11582 | 0 -494.585936916 -0.613555367 0.000000000 0.008503534 5.87
|
|---|
| 11583 | *** Turning on DIIS ***
|
|---|
| 11584 | 1 -494.612158195 -0.639776646 -0.026221278 0.001410076 7.71
|
|---|
| 11585 | 2 -494.627609708 -0.655228159 -0.015451513 0.000801656 7.27
|
|---|
| 11586 | 3 -494.630891609 -0.658510060 -0.003281901 0.000331188 7.37
|
|---|
| 11587 | 4 -494.631441896 -0.659060347 -0.000550287 0.000157195 7.44
|
|---|
| 11588 | 5 -494.631517214 -0.659135665 -0.000075318 0.000077813 7.53
|
|---|
| 11589 | 6 -494.631532440 -0.659150891 -0.000015227 0.000038643 7.71
|
|---|
| 11590 | 7 -494.631534466 -0.659152917 -0.000002026 0.000016638 7.68
|
|---|
| 11591 | 8 -494.631534693 -0.659153145 -0.000000227 0.000006671 7.68
|
|---|
| 11592 | 9 -494.631534616 -0.659153067 0.000000078 0.000003176 7.74
|
|---|
| 11593 | 10 -494.631534640 -0.659153092 -0.000000025 0.000001640 8.02
|
|---|
| 11594 | 11 -494.631534641 -0.659153093 -0.000000001 0.000000767 7.74
|
|---|
| 11595 | --- The Coupled-Cluster iterations have converged ---
|
|---|
| 11596 |
|
|---|
| 11597 | ----------------------
|
|---|
| 11598 | COUPLED CLUSTER ENERGY
|
|---|
| 11599 | ----------------------
|
|---|
| 11600 |
|
|---|
| 11601 | E(0) ... -493.972381549
|
|---|
| 11602 | E(CORR) ... -0.659153093
|
|---|
| 11603 | E(TOT) ... -494.631534641
|
|---|
| 11604 | Singles Norm <S|S>**1/2 ... 0.044711651
|
|---|
| 11605 | T1 diagnostic ... 0.009532556
|
|---|
| 11606 |
|
|---|
| 11607 | ------------------
|
|---|
| 11608 | LARGEST AMPLITUDES
|
|---|
| 11609 | ------------------
|
|---|
| 11610 | 17-> 84 17-> 84 0.015899
|
|---|
| 11611 | 17-> 41 17-> 41 0.013558
|
|---|
| 11612 | 15-> 35 15-> 35 0.013328
|
|---|
| 11613 | 17-> 86 17-> 86 0.012914
|
|---|
| 11614 | 15-> 36 15-> 36 0.011792
|
|---|
| 11615 | 15-> 41 15-> 41 0.011311
|
|---|
| 11616 | 17-> 81 17-> 81 0.011117
|
|---|
| 11617 | 10-> 66 10-> 66 0.011038
|
|---|
| 11618 | 12-> 72 12-> 72 0.010799
|
|---|
| 11619 | 15-> 38 15-> 38 0.010726
|
|---|
| 11620 | 15-> 35 15-> 38 0.009869
|
|---|
| 11621 | 15-> 38 15-> 35 0.009869
|
|---|
| 11622 | 17-> 47 17-> 47 0.009680
|
|---|
| 11623 | 15-> 36 15-> 38 0.009268
|
|---|
| 11624 | 15-> 38 15-> 36 0.009268
|
|---|
| 11625 | 17-> 39 17-> 39 0.009241
|
|---|
| 11626 |
|
|---|
| 11627 |
|
|---|
| 11628 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|---|
| 11629 | ! Warning: Densities are linearized densities ! !
|
|---|
| 11630 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|---|
| 11631 |
|
|---|
| 11632 | Trace of internal density part = -0.492605326
|
|---|
| 11633 | Trace of external density part = 0.492605326
|
|---|
| 11634 | ----------------------
|
|---|
| 11635 | RHF TRIPLES CORRECTION (Algorithm 1)
|
|---|
| 11636 | ----------------------
|
|---|
| 11637 |
|
|---|
| 11638 | Multiplier for the singles contribution ... 1.000000000
|
|---|
| 11639 |
|
|---|
| 11640 | 10% done
|
|---|
| 11641 | 20% done
|
|---|
| 11642 | 30% done
|
|---|
| 11643 | 40% done
|
|---|
| 11644 | 50% done
|
|---|
| 11645 | 60% done
|
|---|
| 11646 | 70% done
|
|---|
| 11647 |
|
|---|
| 11648 | Triples Correction (T) ... -0.025391070
|
|---|
| 11649 | Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015))
|
|---|
| 11650 | E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD)
|
|---|
| 11651 | f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000
|
|---|
| 11652 | Scaled triples correction (T) ... -0.025391070
|
|---|
| 11653 |
|
|---|
| 11654 | Final correlation energy ... -0.684544163
|
|---|
| 11655 | E(CCSD) ... -494.631534641
|
|---|
| 11656 | E(CCSD(T)) ... -494.656925711
|
|---|
| 11657 |
|
|---|
| 11658 | NORM = 1.248301795 sqrt= 1.117274270
|
|---|
| 11659 | W(HF) = 0.801088330
|
|---|
| 11660 | ------------------------------------------------------------------------------
|
|---|
| 11661 | ORCA POPULATION ANALYSIS
|
|---|
| 11662 | ------------------------------------------------------------------------------
|
|---|
| 11663 | Input electron density ... ma.h2s-opt-freq-ccsdt-tz-mo2.mdcip
|
|---|
| 11664 | BaseName (.gbw .S,...) ... ma.h2s-opt-freq-ccsdt-tz-mo2
|
|---|
| 11665 |
|
|---|
| 11666 |
|
|---|
| 11667 | --------------------------------------------------------------------------------
|
|---|
| 11668 | TIMINGS
|
|---|
| 11669 | --------------------------------------------------------------------------------
|
|---|
| 11670 |
|
|---|
| 11671 |
|
|---|
| 11672 | Total execution time ... 249.451 sec
|
|---|
| 11673 |
|
|---|
| 11674 | Fock Matrix Formation ... 1.998 sec ( 0.8%)
|
|---|
| 11675 | Initial Guess ... 0.155 sec ( 0.1%)
|
|---|
| 11676 | DIIS Solver ... 6.506 sec ( 2.6%)
|
|---|
| 11677 | State Vector Update ... 0.355 sec ( 0.1%)
|
|---|
| 11678 | Sigma-vector construction ... 82.898 sec ( 33.2%)
|
|---|
| 11679 | <0|H|D> ... 0.022 sec ( 0.0% of sigma)
|
|---|
| 11680 | <D|H|D>(0-ext) ... 0.718 sec ( 0.9% of sigma)
|
|---|
| 11681 | <D|H|D>(2-ext Fock) ... 0.080 sec ( 0.1% of sigma)
|
|---|
| 11682 | <D|H|D>(2-ext) ... 3.376 sec ( 4.1% of sigma)
|
|---|
| 11683 | <D|H|D>(4-ext) ... 22.444 sec ( 27.1% of sigma)
|
|---|
| 11684 | <D|H|D>(4-ext-corr) ... 15.880 sec ( 19.2% of sigma)
|
|---|
| 11685 | <S|H|0> ... 0.033 sec ( 0.0% of sigma)
|
|---|
| 11686 | <S|H|S> ... 0.057 sec ( 0.1% of sigma)
|
|---|
| 11687 | <S|H|D>(1-ext) ... 0.200 sec ( 0.2% of sigma)
|
|---|
| 11688 | <D|H|S>(1-ext) ... 0.396 sec ( 0.5% of sigma)
|
|---|
| 11689 | <S|H|D>(3-ext) ... 4.665 sec ( 5.6% of sigma)
|
|---|
| 11690 | Fock-dressing ... 17.443 sec ( 21.0% of sigma)
|
|---|
| 11691 | (ik|jl)-dressing ... 0.534 sec ( 0.6% of sigma)
|
|---|
| 11692 | (ij|ab),(ia|jb)-dressing ... 14.947 sec ( 18.0% of sigma)
|
|---|
| 11693 | Pair energies ... 0.033 sec ( 0.0% of sigma)
|
|---|
| 11694 | Total Time for computing (T) ... 33.159 sec ( 13.3% of ALL)
|
|---|
| 11695 | I/O of integral and amplitudes ... 5.417 sec ( 16.3% of (T))
|
|---|
| 11696 | N**6 sorting step ... 8.979 sec ( 27.1% of (T))
|
|---|
| 11697 | External N**7 contributions ... 11.924 sec ( 36.0% of (T))
|
|---|
| 11698 | Internal N**7 contributions ... 1.900 sec ( 5.7% of (T))
|
|---|
| 11699 | N**6 triples energy contributions ... 4.938 sec ( 14.9% of (T))
|
|---|
| 11700 | One-particle density matrix ... 0.039 sec ( 0.0%)
|
|---|
| 11701 |
|
|---|
| 11702 |
|
|---|
| 11703 | Maximum memory used throughout the entire MDCI-calculation: 8563.5 MB
|
|---|
| 11704 |
|
|---|
| 11705 | ------------------------- --------------------
|
|---|
| 11706 | FINAL SINGLE POINT ENERGY -494.656925711474
|
|---|
| 11707 | ------------------------- --------------------
|
|---|
| 11708 |
|
|---|
| 11709 |
|
|---|
| 11710 | ----------------------------------------------------------------------------
|
|---|
| 11711 | ORCA NUMERICAL GRADIENT
|
|---|
| 11712 | (30-process run)
|
|---|
| 11713 | ----------------------------------------------------------------------------
|
|---|
| 11714 |
|
|---|
| 11715 | I state ... 1
|
|---|
| 11716 | Number of atoms ... 10
|
|---|
| 11717 | Derivative's order of accuracy ... 2
|
|---|
| 11718 | Central differences ... used
|
|---|
| 11719 | Number of displacements ... 60
|
|---|
| 11720 | Numerical increment ... 5.000e-03 bohr
|
|---|
| 11721 | Translation invariance ... used
|
|---|
| 11722 |
|
|---|
| 11723 | The output will be reduced. Please look at the following files:
|
|---|
| 11724 | SCF program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastscf
|
|---|
| 11725 | Integral program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastint
|
|---|
| 11726 | Gradient program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastgrad
|
|---|
| 11727 |
|
|---|
| 11728 | << Calculating on displaced geometry 10 (of 54) >>
|
|---|
| 11729 | << Calculating on displaced geometry 29 (of 54) >>
|
|---|
| 11730 | << Calculating on displaced geometry 25 (of 54) >>
|
|---|
| 11731 | << Calculating on displaced geometry 21 (of 54) >>
|
|---|
| 11732 | << Calculating on displaced geometry 4 (of 54) >>
|
|---|
| 11733 | << Calculating on displaced geometry 16 (of 54) >>
|
|---|
| 11734 | << Calculating on displaced geometry 17 (of 54) >>
|
|---|
| 11735 | << Calculating on displaced geometry 20 (of 54) >>
|
|---|
| 11736 | << Calculating on displaced geometry 26 (of 54) >>
|
|---|
| 11737 | << Calculating on displaced geometry 1 (of 54) >>
|
|---|
| 11738 | << Calculating on displaced geometry 27 (of 54) >>
|
|---|
| 11739 | << Calculating on displaced geometry 28 (of 54) >>
|
|---|
| 11740 | << Calculating on displaced geometry 30 (of 54) >>
|
|---|
| 11741 | << Calculating on displaced geometry 5 (of 54) >>
|
|---|
| 11742 | << Calculating on displaced geometry 24 (of 54) >>
|
|---|
| 11743 | << Calculating on displaced geometry 9 (of 54) >>
|
|---|
| 11744 | << Calculating on displaced geometry 19 (of 54) >>
|
|---|
| 11745 | << Calculating on displaced geometry 18 (of 54) >>
|
|---|
| 11746 | << Calculating on displaced geometry 13 (of 54) >>
|
|---|
| 11747 | << Calculating on displaced geometry 22 (of 54) >>
|
|---|
| 11748 | << Calculating on displaced geometry 14 (of 54) >>
|
|---|
| 11749 | << Calculating on displaced geometry 15 (of 54) >>
|
|---|
| 11750 | << Calculating on displaced geometry 7 (of 54) >>
|
|---|
| 11751 | << Calculating on displaced geometry 2 (of 54) >>
|
|---|
| 11752 | << Calculating on displaced geometry 6 (of 54) >>
|
|---|
| 11753 | << Calculating on displaced geometry 8 (of 54) >>
|
|---|
| 11754 | << Calculating on displaced geometry 3 (of 54) >>
|
|---|
| 11755 | << Calculating on displaced geometry 23 (of 54) >>
|
|---|
| 11756 | << Calculating on displaced geometry 11 (of 54) >>
|
|---|
| 11757 | << Calculating on displaced geometry 12 (of 54) >>
|
|---|
| 11758 | << Calculating on displaced geometry 31 (of 54) >>
|
|---|
| 11759 | << Calculating on displaced geometry 32 (of 54) >>
|
|---|
| 11760 | << Calculating on displaced geometry 33 (of 54) >>
|
|---|
| 11761 | << Calculating on displaced geometry 34 (of 54) >>
|
|---|
| 11762 | << Calculating on displaced geometry 35 (of 54) >>
|
|---|
| 11763 | << Calculating on displaced geometry 36 (of 54) >>
|
|---|
| 11764 | << Calculating on displaced geometry 37 (of 54) >>
|
|---|
| 11765 | << Calculating on displaced geometry 38 (of 54) >>
|
|---|
| 11766 | << Calculating on displaced geometry 39 (of 54) >>
|
|---|
| 11767 | << Calculating on displaced geometry 40 (of 54) >>
|
|---|
| 11768 | << Calculating on displaced geometry 41 (of 54) >>
|
|---|
| 11769 | << Calculating on displaced geometry 42 (of 54) >>
|
|---|
| 11770 | << Calculating on displaced geometry 43 (of 54) >>
|
|---|
| 11771 | << Calculating on displaced geometry 44 (of 54) >>
|
|---|
| 11772 | << Calculating on displaced geometry 45 (of 54) >>
|
|---|
| 11773 | << Calculating on displaced geometry 46 (of 54) >>
|
|---|
| 11774 | << Calculating on displaced geometry 47 (of 54) >>
|
|---|
| 11775 | << Calculating on displaced geometry 48 (of 54) >>
|
|---|
| 11776 | << Calculating on displaced geometry 49 (of 54) >>
|
|---|
| 11777 | << Calculating on displaced geometry 50 (of 54) >>
|
|---|
| 11778 | << Calculating on displaced geometry 51 (of 54) >>
|
|---|
| 11779 | << Calculating on displaced geometry 52 (of 54) >>
|
|---|
| 11780 | << Calculating on displaced geometry 53 (of 54) >>
|
|---|
| 11781 | << Calculating on displaced geometry 54 (of 54) >>
|
|---|
| 11782 |
|
|---|
| 11783 | ------------------------------
|
|---|
| 11784 | CARTESIAN GRADIENT (NUMERICAL)
|
|---|
| 11785 | -------------------------------
|
|---|
| 11786 | 1 S : 0.000000729 -0.000000630 -0.000000307
|
|---|
| 11787 | 2 H : -0.000000670 0.000000112 0.000000596
|
|---|
| 11788 | 3 H : 0.000000102 0.000000740 0.000000061
|
|---|
| 11789 | 4 N : 0.000001370 -0.000000347 -0.000008400
|
|---|
| 11790 | 5 H : -0.000000988 -0.000003780 0.000001728
|
|---|
| 11791 | 6 H : 0.000000274 0.000004218 0.000000581
|
|---|
| 11792 | 7 C : -0.000001248 0.000001519 0.000007393
|
|---|
| 11793 | 8 H : -0.000000115 -0.000000632 -0.000001087
|
|---|
| 11794 | 9 H : -0.000000065 -0.000000622 -0.000000191
|
|---|
| 11795 | 10 H : 0.000000611 -0.000000578 -0.000000374
|
|---|
| 11796 |
|
|---|
| 11797 | Norm of the cartesian gradient ... 0.000013146
|
|---|
| 11798 | RMS gradient ... 0.000002400
|
|---|
| 11799 | MAX gradient ... 0.000008400
|
|---|
| 11800 |
|
|---|
| 11801 | -------
|
|---|
| 11802 | TIMINGS
|
|---|
| 11803 | -------
|
|---|
| 11804 |
|
|---|
| 11805 | Total numerical gradient time ... 10160.300 sec
|
|---|
| 11806 |
|
|---|
| 11807 | ------------------------------------------------------------------------------
|
|---|
| 11808 | ORCA GEOMETRY RELAXATION STEP
|
|---|
| 11809 | ------------------------------------------------------------------------------
|
|---|
| 11810 |
|
|---|
| 11811 | Reading the OPT-File .... done
|
|---|
| 11812 | Getting information on internals .... done
|
|---|
| 11813 | Copying old internal coords+grads .... done
|
|---|
| 11814 | Making the new internal coordinates .... (new redundants).... done
|
|---|
| 11815 | Validating the new internal coordinates .... (new redundants).... done
|
|---|
| 11816 | Calculating the B-matrix .... done
|
|---|
| 11817 | Calculating the G,G- and P matrices .... done
|
|---|
| 11818 | Transforming gradient to internals .... done
|
|---|
| 11819 | Projecting the internal gradient .... done
|
|---|
| 11820 | Number of atoms .... 10
|
|---|
| 11821 | Number of internal coordinates .... 139
|
|---|
| 11822 | Current Energy .... -494.656925711 Eh
|
|---|
| 11823 | Current gradient norm .... 0.000013146 Eh/bohr
|
|---|
| 11824 | Maximum allowed component of the step .... 0.000
|
|---|
| 11825 | Current trust radius .... 0.300
|
|---|
| 11826 | Updating the Hessian (BFGS) .... done
|
|---|
| 11827 | Forming the augmented Hessian .... done
|
|---|
| 11828 | Diagonalizing the augmented Hessian .... done
|
|---|
| 11829 | Last element of RFO vector .... 0.999999988
|
|---|
| 11830 | Lowest eigenvalues of augmented Hessian:
|
|---|
| 11831 | -0.000000001 0.004359369 0.008360709 0.008408554 0.019732255
|
|---|
| 11832 | Length of the computed step .... 0.000154016
|
|---|
| 11833 | The final length of the internal step .... 0.000011400
|
|---|
| 11834 | Converting the step to cartesian space:
|
|---|
| 11835 | Initial RMS(Int)= 0.0000009669
|
|---|
| 11836 | Transforming coordinates:
|
|---|
| 11837 | Iter 0: RMS(Cart)= 0.0000008703 RMS(Int)= 0.0000008175
|
|---|
| 11838 | Iter 1: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000
|
|---|
| 11839 | done
|
|---|
| 11840 | Storing new coordinates .... done
|
|---|
| 11841 |
|
|---|
| 11842 | .--------------------.
|
|---|
| 11843 | ----------------------|Geometry convergence|-------------------------
|
|---|
| 11844 | Item value Tolerance Converged
|
|---|
| 11845 | ---------------------------------------------------------------------
|
|---|
| 11846 | Energy change -0.0000000000 0.0000000010 YES
|
|---|
| 11847 | RMS gradient 0.0000003534 0.0000080000 YES
|
|---|
| 11848 | MAX gradient 0.0000009875 0.0000010000 YES
|
|---|
| 11849 | RMS step 0.0000009669 0.0001000000 YES
|
|---|
| 11850 | MAX step 0.0000010000 0.0000010000 YES
|
|---|
| 11851 | ........................................................
|
|---|
| 11852 | Max(Bonds) 0.0000 Max(Angles) 0.00
|
|---|
| 11853 | Max(Dihed) 0.00 Max(Improp) 0.00
|
|---|
| 11854 | ---------------------------------------------------------------------
|
|---|
| 11855 |
|
|---|
| 11856 | ***********************HURRAY********************
|
|---|
| 11857 | *** THE OPTIMIZATION HAS CONVERGED ***
|
|---|
| 11858 | *************************************************
|
|---|
| 11859 |
|
|---|
| 11860 |
|
|---|
| 11861 | ---------------------------------------------------------------------------
|
|---|
| 11862 | Redundant Internal Coordinates
|
|---|
| 11863 |
|
|---|
| 11864 | --- Optimized Parameters ---
|
|---|
| 11865 | (Angstroem and degrees)
|
|---|
| 11866 |
|
|---|
| 11867 | Definition OldVal dE/dq Step FinalVal
|
|---|
| 11868 | ----------------------------------------------------------------------------
|
|---|
| 11869 | 1. B(H 1,S 0) 1.3518 -0.000001 -0.0000 1.3518
|
|---|
| 11870 | 2. B(H 2,S 0) 1.3390 0.000001 0.0000 1.3390
|
|---|
| 11871 | 3. B(N 3,H 1) 2.1471 0.000000 -0.0000 2.1471
|
|---|
| 11872 | 4. B(H 4,N 3) 1.0145 0.000000 0.0000 1.0145
|
|---|
| 11873 | 5. B(H 4,H 1) 2.7675 0.000000 -0.0000 2.7675
|
|---|
| 11874 | 6. B(H 5,H 1) 2.7677 -0.000000 0.0000 2.7677
|
|---|
| 11875 | 7. B(H 5,N 3) 1.0145 0.000000 0.0000 1.0145
|
|---|
| 11876 | 8. B(C 6,H 1) 2.6940 -0.000000 -0.0000 2.6940
|
|---|
| 11877 | 9. B(C 6,N 3) 1.4721 0.000000 0.0000 1.4721
|
|---|
| 11878 | 10. B(H 7,C 6) 1.0957 0.000000 -0.0000 1.0957
|
|---|
| 11879 | 11. B(H 8,C 6) 1.0919 -0.000000 -0.0000 1.0919
|
|---|
| 11880 | 12. B(H 8,H 1) 2.7008 0.000000 -0.0000 2.7008
|
|---|
| 11881 | 13. B(H 9,H 1) 2.7010 0.000000 -0.0000 2.7010
|
|---|
| 11882 | 14. B(H 9,C 6) 1.0919 0.000000 -0.0000 1.0919
|
|---|
| 11883 | 15. A(H 1,S 0,H 2) 92.94 -0.000000 0.00 92.94
|
|---|
| 11884 | 16. A(S 0,H 1,H 9) 114.10 -0.000000 -0.00 114.10
|
|---|
| 11885 | 17. A(S 0,H 1,H 5) 160.66 0.000000 -0.00 160.66
|
|---|
| 11886 | 18. A(H 5,H 1,H 9) 52.27 0.000000 -0.00 52.27
|
|---|
| 11887 | 19. A(N 3,H 1,C 6) 33.02 0.000000 0.00 33.02
|
|---|
| 11888 | 20. A(H 8,H 1,H 9) 38.08 -0.000000 0.00 38.08
|
|---|
| 11889 | 21. A(S 0,H 1,H 4) 160.66 -0.000000 0.00 160.66
|
|---|
| 11890 | 22. A(S 0,H 1,H 8) 114.10 -0.000000 -0.00 114.10
|
|---|
| 11891 | 23. A(N 3,H 1,H 5) 18.95 0.000000 -0.00 18.95
|
|---|
| 11892 | 24. A(H 4,H 1,H 9) 65.14 -0.000000 0.00 65.14
|
|---|
| 11893 | 25. A(H 5,H 1,H 8) 65.14 0.000000 -0.00 65.14
|
|---|
| 11894 | 26. A(N 3,H 1,H 8) 49.68 0.000000 -0.00 49.68
|
|---|
| 11895 | 27. A(H 4,H 1,H 8) 52.27 -0.000000 0.00 52.27
|
|---|
| 11896 | 28. A(C 6,H 1,H 8) 23.35 -0.000000 0.00 23.35
|
|---|
| 11897 | 29. A(H 5,H 1,C 6) 44.17 0.000000 -0.00 44.17
|
|---|
| 11898 | 30. A(N 3,H 1,H 4) 18.95 -0.000000 -0.00 18.95
|
|---|
| 11899 | 31. A(C 6,H 1,H 9) 23.35 0.000000 0.00 23.35
|
|---|
| 11900 | 32. A(N 3,H 1,H 9) 49.67 0.000000 0.00 49.67
|
|---|
| 11901 | 33. A(H 4,H 1,C 6) 44.17 -0.000000 0.00 44.17
|
|---|
| 11902 | 34. A(H 4,H 1,H 5) 34.13 0.000000 -0.00 34.13
|
|---|
| 11903 | 35. A(S 0,H 1,C 6) 129.38 -0.000000 -0.00 129.38
|
|---|
| 11904 | 36. A(S 0,H 1,N 3) 162.39 -0.000000 -0.00 162.39
|
|---|
| 11905 | 37. A(H 4,N 3,C 6) 110.07 -0.000001 0.00 110.07
|
|---|
| 11906 | 38. A(H 1,N 3,C 6) 94.36 -0.000000 0.00 94.36
|
|---|
| 11907 | 39. A(H 1,N 3,H 5) 117.64 -0.000000 0.00 117.64
|
|---|
| 11908 | 40. A(H 1,N 3,H 4) 117.62 0.000000 0.00 117.62
|
|---|
| 11909 | 41. A(H 5,N 3,C 6) 110.07 0.000001 -0.00 110.07
|
|---|
| 11910 | 42. A(H 4,N 3,H 5) 106.36 0.000000 -0.00 106.36
|
|---|
| 11911 | 43. A(H 1,H 4,N 3) 43.42 -0.000000 -0.00 43.42
|
|---|
| 11912 | 44. A(H 1,H 5,N 3) 43.41 0.000000 -0.00 43.41
|
|---|
| 11913 | 45. A(H 7,C 6,H 8) 108.43 -0.000000 0.00 108.43
|
|---|
| 11914 | 46. A(H 1,C 6,H 9) 78.68 0.000000 -0.00 78.68
|
|---|
| 11915 | 47. A(H 1,C 6,H 8) 78.67 0.000000 -0.00 78.67
|
|---|
| 11916 | 48. A(H 1,C 6,H 7) 167.07 0.000000 -0.00 167.07
|
|---|
| 11917 | 49. A(N 3,C 6,H 8) 108.88 0.000000 -0.00 108.88
|
|---|
| 11918 | 50. A(H 1,C 6,N 3) 52.62 0.000000 -0.00 52.62
|
|---|
| 11919 | 51. A(H 8,C 6,H 9) 107.58 0.000000 0.00 107.58
|
|---|
| 11920 | 52. A(N 3,C 6,H 7) 114.44 0.000000 -0.00 114.44
|
|---|
| 11921 | 53. A(H 7,C 6,H 9) 108.43 -0.000000 0.00 108.43
|
|---|
| 11922 | 54. A(N 3,C 6,H 9) 108.88 -0.000000 -0.00 108.88
|
|---|
| 11923 | 55. A(H 1,H 8,C 6) 77.98 -0.000000 0.00 77.98
|
|---|
| 11924 | 56. A(H 1,H 9,C 6) 77.97 -0.000000 0.00 77.97
|
|---|
| 11925 | 57. D(H 9,H 1,S 0,H 2) -159.08 -0.000000 0.00 -159.08
|
|---|
| 11926 | 58. D(C 6,H 1,S 0,H 2) 179.98 -0.000000 0.00 179.98
|
|---|
| 11927 | 59. D(H 8,H 1,S 0,H 2) 159.04 -0.000000 0.00 159.04
|
|---|
| 11928 | 60. D(H 4,H 1,S 0,H 2) 117.59 0.000000 -0.00 117.59
|
|---|
| 11929 | 61. D(N 3,H 1,S 0,H 2) 179.98 0.000000 -0.00 179.98
|
|---|
| 11930 | 62. D(H 5,H 1,S 0,H 2) -117.64 0.000000 -0.00 -117.64
|
|---|
| 11931 | 63. D(H 4,N 3,H 1,C 6) -115.36 0.000001 -0.00 -115.36
|
|---|
| 11932 | 64. D(H 4,N 3,H 1,S 0) -115.36 0.000000 -0.00 -115.36
|
|---|
| 11933 | 65. D(H 5,N 3,H 1,S 0) 115.37 0.000000 -0.00 115.37
|
|---|
| 11934 | 66. D(C 6,N 3,H 1,H 9) -25.33 -0.000000 0.00 -25.33
|
|---|
| 11935 | 67. D(H 4,N 3,H 1,H 8) -90.03 0.000001 -0.00 -90.03
|
|---|
| 11936 | 68. D(C 6,N 3,H 1,H 4) 115.36 -0.000001 0.00 115.36
|
|---|
| 11937 | 69. D(H 5,N 3,H 1,H 4) -129.27 -0.000000 0.00 -129.27
|
|---|
| 11938 | 70. D(H 5,N 3,H 1,H 9) 90.04 0.000001 -0.00 90.04
|
|---|
| 11939 | 71. D(H 4,N 3,H 1,H 5) 129.27 0.000000 -0.00 129.27
|
|---|
| 11940 | 72. D(C 6,N 3,H 1,S 0) 0.00 -0.000001 0.00 0.00
|
|---|
| 11941 | 73. D(C 6,N 3,H 1,H 5) -115.37 -0.000001 0.00 -115.37
|
|---|
| 11942 | 74. D(H 5,N 3,H 1,H 8) 140.70 0.000001 -0.00 140.70
|
|---|
| 11943 | 75. D(C 6,N 3,H 1,H 8) 25.33 -0.000000 0.00 25.33
|
|---|
| 11944 | 76. D(H 5,N 3,H 1,C 6) 115.37 0.000001 -0.00 115.37
|
|---|
| 11945 | 77. D(H 4,N 3,H 1,H 9) -140.69 0.000001 -0.00 -140.69
|
|---|
| 11946 | 78. D(H 1,H 4,N 3,C 6) -106.41 0.000001 -0.00 -106.41
|
|---|
| 11947 | 79. D(H 1,H 4,N 3,H 5) 134.37 -0.000000 0.00 134.37
|
|---|
| 11948 | 80. D(N 3,H 4,H 1,C 6) 44.96 0.000001 -0.00 44.96
|
|---|
| 11949 | 81. D(N 3,H 4,H 1,H 5) -26.62 -0.000000 0.00 -26.62
|
|---|
| 11950 | 82. D(N 3,H 4,H 1,S 0) 124.38 0.000000 -0.00 124.38
|
|---|
| 11951 | 83. D(N 3,H 4,H 1,H 9) 32.16 0.000001 -0.00 32.16
|
|---|
| 11952 | 84. D(N 3,H 4,H 1,H 8) 74.56 0.000001 -0.00 74.56
|
|---|
| 11953 | 85. D(N 3,H 5,H 1,S 0) -124.37 -0.000000 0.00 -124.37
|
|---|
| 11954 | 86. D(N 3,H 5,H 1,C 6) -44.95 0.000001 -0.00 -44.95
|
|---|
| 11955 | 87. D(H 1,H 5,N 3,C 6) 106.42 0.000000 -0.00 106.42
|
|---|
| 11956 | 88. D(H 1,H 5,N 3,H 4) -134.37 0.000000 -0.00 -134.37
|
|---|
| 11957 | 89. D(N 3,H 5,H 1,H 9) -74.56 0.000001 -0.00 -74.56
|
|---|
| 11958 | 90. D(N 3,H 5,H 1,H 8) -32.15 0.000001 -0.00 -32.15
|
|---|
| 11959 | 91. D(N 3,H 5,H 1,H 4) 26.63 -0.000000 0.00 26.63
|
|---|
| 11960 | 92. D(H 8,C 6,N 3,H 1) -58.50 0.000000 -0.00 -58.50
|
|---|
| 11961 | 93. D(H 8,C 6,N 3,H 5) 179.95 0.000000 -0.00 179.95
|
|---|
| 11962 | 94. D(H 8,C 6,N 3,H 4) 63.03 -0.000000 0.00 63.03
|
|---|
| 11963 | 95. D(H 7,C 6,N 3,H 5) 58.46 0.000000 -0.00 58.46
|
|---|
| 11964 | 96. D(H 7,C 6,N 3,H 4) -58.47 -0.000000 0.00 -58.47
|
|---|
| 11965 | 97. D(H 9,C 6,H 1,H 8) 110.75 -0.000000 0.00 110.75
|
|---|
| 11966 | 98. D(H 9,C 6,H 1,H 4) -149.53 0.000000 0.00 -149.53
|
|---|
| 11967 | 99. D(H 9,C 6,H 1,N 3) -124.62 0.000000 -0.00 -124.62
|
|---|
| 11968 | 100. D(H 9,C 6,H 1,S 0) 55.38 0.000000 0.00 55.38
|
|---|
| 11969 | 101. D(H 8,C 6,H 1,H 9) -110.75 0.000000 -0.00 -110.75
|
|---|
| 11970 | 102. D(H 8,C 6,H 1,H 5) 149.53 0.000000 -0.00 149.53
|
|---|
| 11971 | 103. D(H 8,C 6,H 1,H 4) 99.72 0.000000 0.00 99.72
|
|---|
| 11972 | 104. D(H 8,C 6,H 1,N 3) 124.63 0.000000 -0.00 124.63
|
|---|
| 11973 | 105. D(H 8,C 6,H 1,S 0) -55.37 0.000000 -0.00 -55.37
|
|---|
| 11974 | 106. D(H 7,C 6,H 1,H 9) 124.65 -0.000000 0.00 124.65
|
|---|
| 11975 | 107. D(H 7,C 6,H 1,H 8) -124.60 -0.000000 0.00 -124.60
|
|---|
| 11976 | 108. D(H 7,C 6,H 1,H 5) 24.93 -0.000000 0.00 24.93
|
|---|
| 11977 | 109. D(H 7,C 6,H 1,H 4) -24.88 -0.000000 0.00 -24.88
|
|---|
| 11978 | 110. D(H 9,C 6,H 1,H 5) -99.72 0.000000 0.00 -99.72
|
|---|
| 11979 | 111. D(H 7,C 6,H 1,N 3) 0.03 0.000000 0.00 0.03
|
|---|
| 11980 | 112. D(N 3,C 6,H 1,H 9) 124.62 -0.000000 0.00 124.62
|
|---|
| 11981 | 113. D(N 3,C 6,H 1,H 8) -124.63 -0.000000 0.00 -124.63
|
|---|
| 11982 | 114. D(H 7,C 6,N 3,H 1) -179.99 0.000000 0.00 -179.99
|
|---|
| 11983 | 115. D(N 3,C 6,H 1,H 5) 24.90 -0.000000 0.00 24.90
|
|---|
| 11984 | 116. D(N 3,C 6,H 1,S 0) -180.00 -0.000000 0.00 -180.00
|
|---|
| 11985 | 117. D(H 7,C 6,H 1,S 0) -179.97 -0.000000 0.00 -179.97
|
|---|
| 11986 | 118. D(H 9,C 6,N 3,H 4) -179.95 0.000000 0.00 -179.95
|
|---|
| 11987 | 119. D(H 1,C 6,N 3,H 5) -121.55 0.000000 -0.00 -121.55
|
|---|
| 11988 | 120. D(H 1,C 6,N 3,H 4) 121.53 -0.000000 0.00 121.53
|
|---|
| 11989 | 121. D(H 9,C 6,N 3,H 1) 58.52 0.000000 -0.00 58.52
|
|---|
| 11990 | 122. D(H 9,C 6,N 3,H 5) -63.03 0.000000 -0.00 -63.03
|
|---|
| 11991 | 123. D(N 3,C 6,H 1,H 4) -24.91 -0.000000 0.00 -24.91
|
|---|
| 11992 | 124. D(H 1,H 8,C 6,H 7) 168.80 0.000000 -0.00 168.80
|
|---|
| 11993 | 125. D(H 1,H 8,C 6,N 3) 43.71 -0.000000 0.00 43.71
|
|---|
| 11994 | 126. D(C 6,H 8,H 1,H 9) 36.95 0.000000 -0.00 36.95
|
|---|
| 11995 | 127. D(C 6,H 8,H 1,H 5) -22.92 -0.000000 -0.00 -22.92
|
|---|
| 11996 | 128. D(C 6,H 8,H 1,H 4) -60.26 0.000000 -0.00 -60.26
|
|---|
| 11997 | 129. D(C 6,H 8,H 1,N 3) -36.02 0.000000 -0.00 -36.02
|
|---|
| 11998 | 130. D(H 1,H 8,C 6,H 9) -74.13 -0.000000 0.00 -74.13
|
|---|
| 11999 | 131. D(C 6,H 8,H 1,S 0) 135.83 0.000000 -0.00 135.83
|
|---|
| 12000 | 132. D(H 1,H 9,C 6,H 8) 74.12 0.000000 -0.00 74.12
|
|---|
| 12001 | 133. D(H 1,H 9,C 6,H 7) -168.81 -0.000000 0.00 -168.81
|
|---|
| 12002 | 134. D(H 1,H 9,C 6,N 3) -43.72 -0.000000 0.00 -43.72
|
|---|
| 12003 | 135. D(C 6,H 9,H 1,H 8) -36.95 0.000000 0.00 -36.95
|
|---|
| 12004 | 136. D(C 6,H 9,H 1,H 5) 60.26 0.000000 -0.00 60.26
|
|---|
| 12005 | 137. D(C 6,H 9,H 1,H 4) 22.92 -0.000000 0.00 22.92
|
|---|
| 12006 | 138. D(C 6,H 9,H 1,N 3) 36.03 0.000000 -0.00 36.03
|
|---|
| 12007 | 139. D(C 6,H 9,H 1,S 0) -135.82 0.000000 0.00 -135.82
|
|---|
| 12008 | ----------------------------------------------------------------------------
|
|---|
| 12009 | *******************************************************
|
|---|
| 12010 | *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
|
|---|
| 12011 | *** (AFTER 5 CYCLES) ***
|
|---|
| 12012 | *******************************************************
|
|---|
| 12013 | ---------------------------------
|
|---|
| 12014 | CARTESIAN COORDINATES (ANGSTROEM)
|
|---|
| 12015 | ---------------------------------
|
|---|
| 12016 | S 0.000004 -0.000002 0.000001
|
|---|
| 12017 | H 1.351777 -0.000001 0.000001
|
|---|
| 12018 | H -0.068611 1.337240 -0.000001
|
|---|
| 12019 | N 3.398300 -0.649471 0.000250
|
|---|
| 12020 | H 3.963092 -0.424508 0.812383
|
|---|
| 12021 | H 3.963349 -0.425088 -0.811864
|
|---|
| 12022 | C 3.060966 -2.082441 0.000793
|
|---|
| 12023 | H 3.928087 -2.752330 0.001157
|
|---|
| 12024 | H 2.454595 -2.302268 0.881840
|
|---|
| 12025 | H 2.454801 -2.302995 -0.880215
|
|---|
| 12026 |
|
|---|
| 12027 | ----------------------------
|
|---|
| 12028 | CARTESIAN COORDINATES (A.U.)
|
|---|
| 12029 | ----------------------------
|
|---|
| 12030 | NO LB ZA FRAG MASS X Y Z
|
|---|
| 12031 | 0 S 16.0000 0 31.972 0.000007 -0.000003 0.000003
|
|---|
| 12032 | 1 H 1.0000 0 1.008 2.554489 -0.000002 0.000001
|
|---|
| 12033 | 2 H 1.0000 0 1.008 -0.129656 2.527017 -0.000002
|
|---|
| 12034 | 3 N 7.0000 0 14.003 6.421857 -1.227321 0.000472
|
|---|
| 12035 | 4 H 1.0000 0 1.008 7.489159 -0.802204 1.535181
|
|---|
| 12036 | 5 H 1.0000 0 1.008 7.489645 -0.803301 -1.534201
|
|---|
| 12037 | 6 C 6.0000 0 12.000 5.784388 -3.935244 0.001498
|
|---|
| 12038 | 7 H 1.0000 0 1.008 7.423008 -5.201149 0.002186
|
|---|
| 12039 | 8 H 1.0000 0 1.008 4.638513 -4.350656 1.666435
|
|---|
| 12040 | 9 H 1.0000 0 1.008 4.638901 -4.352030 -1.663366
|
|---|
| 12041 |
|
|---|
| 12042 | --------------------------------
|
|---|
| 12043 | INTERNAL COORDINATES (ANGSTROEM)
|
|---|
| 12044 | --------------------------------
|
|---|
| 12045 | S 0 0 0 0.000000000000 0.00000000 0.00000000
|
|---|
| 12046 | H 1 0 0 1.351773897726 0.00000000 0.00000000
|
|---|
| 12047 | H 1 2 0 1.339000296194 92.93726816 0.00000000
|
|---|
| 12048 | N 2 1 3 2.147106597053 162.39299370 179.97807233
|
|---|
| 12049 | H 4 2 1 1.014474482778 117.62407093 244.64046147
|
|---|
| 12050 | H 4 2 1 1.014473555206 117.63892095 115.37173944
|
|---|
| 12051 | C 4 2 1 1.472141330283 94.36023484 0.00000000
|
|---|
| 12052 | H 7 4 2 1.095740682452 114.44090410 180.00626547
|
|---|
| 12053 | H 7 4 2 1.091903514432 108.87576136 301.49676777
|
|---|
| 12054 | H 7 4 2 1.091904757178 108.87631378 58.51689577
|
|---|
| 12055 |
|
|---|
| 12056 | ---------------------------
|
|---|
| 12057 | INTERNAL COORDINATES (A.U.)
|
|---|
| 12058 | ---------------------------
|
|---|
| 12059 | S 0 0 0 0.000000000000 0.00000000 0.00000000
|
|---|
| 12060 | H 1 0 0 2.554482461686 0.00000000 0.00000000
|
|---|
| 12061 | H 1 2 0 2.530343853046 92.93726816 0.00000000
|
|---|
| 12062 | N 2 1 3 4.057443448767 162.39299370 179.97807233
|
|---|
| 12063 | H 4 2 1 1.917078942301 117.62407093 244.64046147
|
|---|
| 12064 | H 4 2 1 1.917077189445 117.63892095 115.37173944
|
|---|
| 12065 | C 4 2 1 2.781943944662 94.36023484 0.00000000
|
|---|
| 12066 | H 7 4 2 2.070649803631 114.44090410 180.00626547
|
|---|
| 12067 | H 7 4 2 2.063398606944 108.87576136 301.49676777
|
|---|
| 12068 | H 7 4 2 2.063400955393 108.87631378 58.51689577
|
|---|
| 12069 |
|
|---|
| 12070 | ---------------------
|
|---|
| 12071 | BASIS SET INFORMATION
|
|---|
| 12072 | ---------------------
|
|---|
| 12073 | There are 4 groups of distinct atoms
|
|---|
| 12074 |
|
|---|
| 12075 | Group 1 Type S : 42s17p4d2f contracted to 6s5p4d2f pattern {131313111/77111/1111/11}
|
|---|
| 12076 | Group 2 Type H : 6s3p2d contracted to 4s3p2d pattern {3111/111/11}
|
|---|
| 12077 | Group 3 Type N : 19s6p3d2f contracted to 5s4p3d2f pattern {88111/3111/111/11}
|
|---|
| 12078 | Group 4 Type C : 19s6p3d2f contracted to 5s4p3d2f pattern {88111/3111/111/11}
|
|---|
| 12079 |
|
|---|
| 12080 | Atom 0S basis set group => 1
|
|---|
| 12081 | Atom 1H basis set group => 2
|
|---|
| 12082 | Atom 2H basis set group => 2
|
|---|
| 12083 | Atom 3N basis set group => 3
|
|---|
| 12084 | Atom 4H basis set group => 2
|
|---|
| 12085 | Atom 5H basis set group => 2
|
|---|
| 12086 | Atom 6C basis set group => 4
|
|---|
| 12087 | Atom 7H basis set group => 2
|
|---|
| 12088 | Atom 8H basis set group => 2
|
|---|
| 12089 | Atom 9H basis set group => 2
|
|---|
| 12090 |
|
|---|
| 12091 | -------------------------
|
|---|
| 12092 | BASIS SET IN INPUT FORMAT
|
|---|
| 12093 | -------------------------
|
|---|
| 12094 |
|
|---|
| 12095 | # Basis set for element : H
|
|---|
| 12096 | NewGTO H
|
|---|
| 12097 | S 3
|
|---|
| 12098 | 1 33.8700000000 0.0254948632
|
|---|
| 12099 | 2 5.0950000000 0.1903627659
|
|---|
| 12100 | 3 1.1590000000 0.8521620222
|
|---|
| 12101 | S 1
|
|---|
| 12102 | 1 0.3258000000 1.0000000000
|
|---|
| 12103 | S 1
|
|---|
| 12104 | 1 0.1027000000 1.0000000000
|
|---|
| 12105 | S 1
|
|---|
| 12106 | 1 0.0252600000 1.0000000000
|
|---|
| 12107 | P 1
|
|---|
| 12108 | 1 1.4070000000 1.0000000000
|
|---|
| 12109 | P 1
|
|---|
| 12110 | 1 0.3880000000 1.0000000000
|
|---|
| 12111 | P 1
|
|---|
| 12112 | 1 0.1020000000 1.0000000000
|
|---|
| 12113 | D 1
|
|---|
| 12114 | 1 1.0570000000 1.0000000000
|
|---|
| 12115 | D 1
|
|---|
| 12116 | 1 0.2470000000 1.0000000000
|
|---|
| 12117 | end;
|
|---|
| 12118 |
|
|---|
| 12119 | # Basis set for element : C
|
|---|
| 12120 | NewGTO C
|
|---|
| 12121 | S 8
|
|---|
| 12122 | 1 8236.0000000000 0.0005424302
|
|---|
| 12123 | 2 1235.0000000000 0.0041964279
|
|---|
| 12124 | 3 280.8000000000 0.0215409141
|
|---|
| 12125 | 4 79.2700000000 0.0836149496
|
|---|
| 12126 | 5 25.5900000000 0.2398716189
|
|---|
| 12127 | 6 8.9970000000 0.4437518201
|
|---|
| 12128 | 7 3.3190000000 0.3535796965
|
|---|
| 12129 | 8 0.3643000000 -0.0091763661
|
|---|
| 12130 | S 8
|
|---|
| 12131 | 1 8236.0000000000 -0.0001963922
|
|---|
| 12132 | 2 1235.0000000000 -0.0015259503
|
|---|
| 12133 | 3 280.8000000000 -0.0078904490
|
|---|
| 12134 | 4 79.2700000000 -0.0315148705
|
|---|
| 12135 | 5 25.5900000000 -0.0969100083
|
|---|
| 12136 | 6 8.9970000000 -0.2205415263
|
|---|
| 12137 | 7 3.3190000000 -0.2960691129
|
|---|
| 12138 | 8 0.3643000000 1.0405034329
|
|---|
| 12139 | S 1
|
|---|
| 12140 | 1 0.9059000000 1.0000000000
|
|---|
| 12141 | S 1
|
|---|
| 12142 | 1 0.1285000000 1.0000000000
|
|---|
| 12143 | S 1
|
|---|
| 12144 | 1 0.0440200000 1.0000000000
|
|---|
| 12145 | P 3
|
|---|
| 12146 | 1 18.7100000000 0.0394263872
|
|---|
| 12147 | 2 4.1330000000 0.2440889849
|
|---|
| 12148 | 3 1.2000000000 0.8154920089
|
|---|
| 12149 | P 1
|
|---|
| 12150 | 1 0.3827000000 1.0000000000
|
|---|
| 12151 | P 1
|
|---|
| 12152 | 1 0.1209000000 1.0000000000
|
|---|
| 12153 | P 1
|
|---|
| 12154 | 1 0.0356900000 1.0000000000
|
|---|
| 12155 | D 1
|
|---|
| 12156 | 1 1.0970000000 1.0000000000
|
|---|
| 12157 | D 1
|
|---|
| 12158 | 1 0.3180000000 1.0000000000
|
|---|
| 12159 | D 1
|
|---|
| 12160 | 1 0.1000000000 1.0000000000
|
|---|
| 12161 | F 1
|
|---|
| 12162 | 1 0.7610000000 1.0000000000
|
|---|
| 12163 | F 1
|
|---|
| 12164 | 1 0.2680000000 1.0000000000
|
|---|
| 12165 | end;
|
|---|
| 12166 |
|
|---|
| 12167 | # Basis set for element : N
|
|---|
| 12168 | NewGTO N
|
|---|
| 12169 | S 8
|
|---|
| 12170 | 1 11420.0000000000 0.0005349809
|
|---|
| 12171 | 2 1712.0000000000 0.0041376631
|
|---|
| 12172 | 3 389.3000000000 0.0212509149
|
|---|
| 12173 | 4 110.0000000000 0.0825762988
|
|---|
| 12174 | 5 35.5700000000 0.2384132727
|
|---|
| 12175 | 6 12.5400000000 0.4434316661
|
|---|
| 12176 | 7 4.6440000000 0.3554319088
|
|---|
| 12177 | 8 0.5118000000 -0.0087029018
|
|---|
| 12178 | S 8
|
|---|
| 12179 | 1 11420.0000000000 -0.0001987770
|
|---|
| 12180 | 2 1712.0000000000 -0.0015470035
|
|---|
| 12181 | 3 389.3000000000 -0.0079925633
|
|---|
| 12182 | 4 110.0000000000 -0.0320255651
|
|---|
| 12183 | 5 35.5700000000 -0.0991102048
|
|---|
| 12184 | 6 12.5400000000 -0.2282927747
|
|---|
| 12185 | 7 4.6440000000 -0.2981827627
|
|---|
| 12186 | 8 0.5118000000 1.0370005182
|
|---|
| 12187 | S 1
|
|---|
| 12188 | 1 1.2930000000 1.0000000000
|
|---|
| 12189 | S 1
|
|---|
| 12190 | 1 0.1787000000 1.0000000000
|
|---|
| 12191 | S 1
|
|---|
| 12192 | 1 0.0576000000 1.0000000000
|
|---|
| 12193 | P 3
|
|---|
| 12194 | 1 26.6300000000 0.0398072123
|
|---|
| 12195 | 2 5.9480000000 0.2490026605
|
|---|
| 12196 | 3 1.7420000000 0.8104797267
|
|---|
| 12197 | P 1
|
|---|
| 12198 | 1 0.5550000000 1.0000000000
|
|---|
| 12199 | P 1
|
|---|
| 12200 | 1 0.1725000000 1.0000000000
|
|---|
| 12201 | P 1
|
|---|
| 12202 | 1 0.0491000000 1.0000000000
|
|---|
| 12203 | D 1
|
|---|
| 12204 | 1 1.6540000000 1.0000000000
|
|---|
| 12205 | D 1
|
|---|
| 12206 | 1 0.4690000000 1.0000000000
|
|---|
| 12207 | D 1
|
|---|
| 12208 | 1 0.1510000000 1.0000000000
|
|---|
| 12209 | F 1
|
|---|
| 12210 | 1 1.0930000000 1.0000000000
|
|---|
| 12211 | F 1
|
|---|
| 12212 | 1 0.3640000000 1.0000000000
|
|---|
| 12213 | end;
|
|---|
| 12214 |
|
|---|
| 12215 | # Basis set for element : S
|
|---|
| 12216 | NewGTO S
|
|---|
| 12217 | S 13
|
|---|
| 12218 | 1 374100.0000000000 0.0000542093
|
|---|
| 12219 | 2 56050.0000000000 0.0004208183
|
|---|
| 12220 | 3 12760.0000000000 0.0022067874
|
|---|
| 12221 | 4 3615.0000000000 0.0091917777
|
|---|
| 12222 | 5 1183.0000000000 0.0321094974
|
|---|
| 12223 | 6 428.8000000000 0.0946600377
|
|---|
| 12224 | 7 167.8000000000 0.2236104825
|
|---|
| 12225 | 8 69.4700000000 0.3743603245
|
|---|
| 12226 | 9 29.8400000000 0.3290792768
|
|---|
| 12227 | 10 12.7200000000 0.0846964074
|
|---|
| 12228 | 11 5.2440000000 0.0004408125
|
|---|
| 12229 | 12 2.2190000000 0.0016481261
|
|---|
| 12230 | 13 0.3490000000 0.0003012797
|
|---|
| 12231 | S 13
|
|---|
| 12232 | 1 374100.0000000000 -0.0000157790
|
|---|
| 12233 | 2 56050.0000000000 -0.0001223657
|
|---|
| 12234 | 3 12760.0000000000 -0.0006440453
|
|---|
| 12235 | 4 3615.0000000000 -0.0026892484
|
|---|
| 12236 | 5 1183.0000000000 -0.0095694150
|
|---|
| 12237 | 6 428.8000000000 -0.0291750327
|
|---|
| 12238 | 7 167.8000000000 -0.0758238087
|
|---|
| 12239 | 8 69.4700000000 -0.1542118652
|
|---|
| 12240 | 9 29.8400000000 -0.2055084062
|
|---|
| 12241 | 10 12.7200000000 0.0086267511
|
|---|
| 12242 | 11 5.2440000000 0.5440217687
|
|---|
| 12243 | 12 2.2190000000 0.5709563754
|
|---|
| 12244 | 13 0.3490000000 -0.0096680253
|
|---|
| 12245 | S 13
|
|---|
| 12246 | 1 374100.0000000000 0.0000068239
|
|---|
| 12247 | 2 56050.0000000000 0.0000528789
|
|---|
| 12248 | 3 12760.0000000000 0.0002786737
|
|---|
| 12249 | 4 3615.0000000000 0.0011624074
|
|---|
| 12250 | 5 1183.0000000000 0.0041499919
|
|---|
| 12251 | 6 428.8000000000 0.0126650737
|
|---|
| 12252 | 7 167.8000000000 0.0332945444
|
|---|
| 12253 | 8 69.4700000000 0.0687490087
|
|---|
| 12254 | 9 29.8400000000 0.0961017734
|
|---|
| 12255 | 10 12.7200000000 -0.0056701232
|
|---|
| 12256 | 11 5.2440000000 -0.3207648188
|
|---|
| 12257 | 12 2.2190000000 -0.5989476414
|
|---|
| 12258 | 13 0.3490000000 1.1201077360
|
|---|
| 12259 | S 1
|
|---|
| 12260 | 1 0.7767000000 1.0000000000
|
|---|
| 12261 | S 1
|
|---|
| 12262 | 1 0.1322000000 1.0000000000
|
|---|
| 12263 | S 1
|
|---|
| 12264 | 1 0.0497000000 1.0000000000
|
|---|
| 12265 | P 7
|
|---|
| 12266 | 1 574.4000000000 0.0024969230
|
|---|
| 12267 | 2 135.8000000000 0.0198707511
|
|---|
| 12268 | 3 43.1900000000 0.0912549164
|
|---|
| 12269 | 4 15.8700000000 0.2624622005
|
|---|
| 12270 | 5 6.2080000000 0.4472908166
|
|---|
| 12271 | 6 2.4830000000 0.3658365683
|
|---|
| 12272 | 7 0.3229000000 -0.0051839928
|
|---|
| 12273 | P 7
|
|---|
| 12274 | 1 574.4000000000 -0.0010640239
|
|---|
| 12275 | 2 135.8000000000 -0.0084744487
|
|---|
| 12276 | 3 43.1900000000 -0.0399195571
|
|---|
| 12277 | 4 15.8700000000 -0.1175716038
|
|---|
| 12278 | 5 6.2080000000 -0.2125913270
|
|---|
| 12279 | 6 2.4830000000 -0.1663549097
|
|---|
| 12280 | 7 0.3229000000 0.9770148029
|
|---|
| 12281 | P 1
|
|---|
| 12282 | 1 0.8688000000 1.0000000000
|
|---|
| 12283 | P 1
|
|---|
| 12284 | 1 0.1098000000 1.0000000000
|
|---|
| 12285 | P 1
|
|---|
| 12286 | 1 0.0351000000 1.0000000000
|
|---|
| 12287 | D 1
|
|---|
| 12288 | 1 3.7560000000 1.0000000000
|
|---|
| 12289 | D 1
|
|---|
| 12290 | 1 0.8120000000 1.0000000000
|
|---|
| 12291 | D 1
|
|---|
| 12292 | 1 0.2730000000 1.0000000000
|
|---|
| 12293 | D 1
|
|---|
| 12294 | 1 0.1010000000 1.0000000000
|
|---|
| 12295 | F 1
|
|---|
| 12296 | 1 0.5570000000 1.0000000000
|
|---|
| 12297 | F 1
|
|---|
| 12298 | 1 0.2180000000 1.0000000000
|
|---|
| 12299 | end;
|
|---|
| 12300 |
|
|---|
| 12301 |
|
|---|
| 12302 |
|
|---|
| 12303 | ************************************************************
|
|---|
| 12304 | * Program running with 30 parallel MPI-processes *
|
|---|
| 12305 | * working on a common directory *
|
|---|
| 12306 | ************************************************************
|
|---|
| 12307 | ------------------------------------------------------------------------------
|
|---|
| 12308 | ORCA GTO INTEGRAL CALCULATION
|
|---|
| 12309 | ------------------------------------------------------------------------------
|
|---|
| 12310 | ------------------------------------------------------------------------------
|
|---|
| 12311 | ___
|
|---|
| 12312 | / \ - P O W E R E D B Y -
|
|---|
| 12313 | / \
|
|---|
| 12314 | | | | _ _ __ _____ __ __
|
|---|
| 12315 | | | | | | | | / \ | _ \ | | / |
|
|---|
| 12316 | \ \/ | | | | / \ | | | | | | / /
|
|---|
| 12317 | / \ \ | |__| | / /\ \ | |_| | | |/ /
|
|---|
| 12318 | | | | | __ | / /__\ \ | / | \
|
|---|
| 12319 | | | | | | | | | __ | | \ | |\ \
|
|---|
| 12320 | \ / | | | | | | | | | |\ \ | | \ \
|
|---|
| 12321 | \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|---|
| 12322 |
|
|---|
| 12323 | - O R C A' S B I G F R I E N D -
|
|---|
| 12324 | &
|
|---|
| 12325 | - I N T E G R A L F E E D E R -
|
|---|
| 12326 |
|
|---|
| 12327 | v1 FN, 2020, v2 2021
|
|---|
| 12328 | ------------------------------------------------------------------------------
|
|---|
| 12329 |
|
|---|
| 12330 |
|
|---|
| 12331 | Reading SHARK input file ma.h2s-opt-freq-ccsdt-tz-mo2.SHARKINP.tmp ... SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 12332 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 12333 | -> Initialize Partial General Contraction ... ok
|
|---|
| 12334 | -> Checking for pre-screening matrix
|
|---|
| 12335 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 12336 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 12337 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 12338 | -> Pre-screening check done
|
|---|
| 12339 | -> done initializing partial contraction
|
|---|
| 12340 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 12341 | -> Pre-screening successfully read from disk
|
|---|
| 12342 | -> Pre-screening set to shark
|
|---|
| 12343 | -> Redoing Shell Pair Data ... ok
|
|---|
| 12344 | ok
|
|---|
| 12345 | ----------------------
|
|---|
| 12346 | SHARK INTEGRAL PACKAGE
|
|---|
| 12347 | ----------------------
|
|---|
| 12348 |
|
|---|
| 12349 | Number of atoms ... 10
|
|---|
| 12350 | Number of basis functions ... 345
|
|---|
| 12351 | Number of shells ... 135
|
|---|
| 12352 | Maximum angular momentum ... 3
|
|---|
| 12353 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 12354 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 12355 | Printlevel ... 2
|
|---|
| 12356 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 12357 | Coulomb Range Separation ... NOT USED
|
|---|
| 12358 | Exchange Range Separation ... NOT USED
|
|---|
| 12359 | Finite Nucleus Model ... NOT USED
|
|---|
| 12360 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 12361 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 12362 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 12363 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 12364 | Integral threshold ... 1.000000e-12
|
|---|
| 12365 | Primitive cut-off ... 1.000000e-14
|
|---|
| 12366 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 12367 |
|
|---|
| 12368 | Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 135
|
|---|
| 12369 | Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 108
|
|---|
| 12370 | Organizing shell pair data ... done ( 0.1 sec)
|
|---|
| 12371 | Shell pair information
|
|---|
| 12372 | Total number of shell pairs ... 9180
|
|---|
| 12373 | Shell pairs after pre-screening ... 8302
|
|---|
| 12374 | Total number of primitive shell pairs ... 11808
|
|---|
| 12375 | Primitive shell pairs kept ... 10191
|
|---|
| 12376 | la=0 lb=0: 1884 shell pairs
|
|---|
| 12377 | la=1 lb=0: 2310 shell pairs
|
|---|
| 12378 | la=1 lb=1: 727 shell pairs
|
|---|
| 12379 | la=2 lb=0: 1444 shell pairs
|
|---|
| 12380 | la=2 lb=1: 875 shell pairs
|
|---|
| 12381 | la=2 lb=2: 293 shell pairs
|
|---|
| 12382 | la=3 lb=0: 377 shell pairs
|
|---|
| 12383 | la=3 lb=1: 227 shell pairs
|
|---|
| 12384 | la=3 lb=2: 144 shell pairs
|
|---|
| 12385 | la=3 lb=3: 21 shell pairs
|
|---|
| 12386 |
|
|---|
| 12387 | Calculating one electron integrals ... done ( 0.0 sec)
|
|---|
| 12388 | Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.394374050181 Eh
|
|---|
| 12389 |
|
|---|
| 12390 | SHARK setup successfully completed in 0.3 seconds
|
|---|
| 12391 |
|
|---|
| 12392 | Maximum memory used throughout the entire GTOINT-calculation: 52.8 MB
|
|---|
| 12393 |
|
|---|
| 12394 |
|
|---|
| 12395 | ************************************************************
|
|---|
| 12396 | * Program running with 30 parallel MPI-processes *
|
|---|
| 12397 | * working on a common directory *
|
|---|
| 12398 | ************************************************************
|
|---|
| 12399 | -------------------------------------------------------------------------------
|
|---|
| 12400 | ORCA SCF
|
|---|
| 12401 | -------------------------------------------------------------------------------
|
|---|
| 12402 |
|
|---|
| 12403 | ------------
|
|---|
| 12404 | SCF SETTINGS
|
|---|
| 12405 | ------------
|
|---|
| 12406 | Hamiltonian:
|
|---|
| 12407 | Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
|
|---|
| 12408 |
|
|---|
| 12409 |
|
|---|
| 12410 | General Settings:
|
|---|
| 12411 | Integral files IntName .... ma.h2s-opt-freq-ccsdt-tz-mo2
|
|---|
| 12412 | Hartree-Fock type HFTyp .... RHF
|
|---|
| 12413 | Total Charge Charge .... 0
|
|---|
| 12414 | Multiplicity Mult .... 1
|
|---|
| 12415 | Number of Electrons NEL .... 36
|
|---|
| 12416 | Basis Dimension Dim .... 308
|
|---|
| 12417 | Nuclear Repulsion ENuc .... 102.3943740502 Eh
|
|---|
| 12418 |
|
|---|
| 12419 | Convergence Acceleration:
|
|---|
| 12420 | DIIS CNVDIIS .... on
|
|---|
| 12421 | Start iteration DIISMaxIt .... 12
|
|---|
| 12422 | Startup error DIISStart .... 0.200000
|
|---|
| 12423 | # of expansion vecs DIISMaxEq .... 5
|
|---|
| 12424 | Bias factor DIISBfac .... 1.050
|
|---|
| 12425 | Max. coefficient DIISMaxC .... 10.000
|
|---|
| 12426 | Trust-Rad. Augm. Hess. CNVTRAH .... auto
|
|---|
| 12427 | Auto Start mean grad. ratio tolernc. .... 1.125000
|
|---|
| 12428 | Auto Start start iteration .... 1
|
|---|
| 12429 | Auto Start num. interpolation iter. .... 10
|
|---|
| 12430 | Max. Number of Micro iterations .... 16
|
|---|
| 12431 | Max. Number of Macro iterations .... Maxiter - #DIIS iter
|
|---|
| 12432 | Number of Davidson start vectors .... 2
|
|---|
| 12433 | Converg. threshold I (grad. norm) .... 2.000e-06
|
|---|
| 12434 | Converg. threshold II (energy diff.) .... 1.000e-09
|
|---|
| 12435 | Grad. Scal. Fac. for Micro threshold .... 0.100
|
|---|
| 12436 | Minimum threshold for Micro iter. .... 0.010
|
|---|
| 12437 | NR start threshold (gradient norm) .... 0.001
|
|---|
| 12438 | Initial trust radius .... 0.400
|
|---|
| 12439 | Minimum AH scaling param. (alpha) .... 1.000
|
|---|
| 12440 | Maximum AH scaling param. (alpha) .... 1000.000
|
|---|
| 12441 | Orbital update algorithm .... Taylor
|
|---|
| 12442 | White noise on init. David. guess .... on
|
|---|
| 12443 | Maximum white noise .... 0.010
|
|---|
| 12444 | Quad. conv. algorithm .... NR
|
|---|
| 12445 | SOSCF CNVSOSCF .... on
|
|---|
| 12446 | Start iteration SOSCFMaxIt .... 150
|
|---|
| 12447 | Startup grad/error SOSCFStart .... 0.003300
|
|---|
| 12448 | Level Shifting CNVShift .... on
|
|---|
| 12449 | Level shift para. LevelShift .... 0.2500
|
|---|
| 12450 | Turn off err/grad. ShiftErr .... 0.0010
|
|---|
| 12451 | Zerner damping CNVZerner .... off
|
|---|
| 12452 | Static damping CNVDamp .... on
|
|---|
| 12453 | Fraction old density DampFac .... 0.7000
|
|---|
| 12454 | Max. Damping (<1) DampMax .... 0.9800
|
|---|
| 12455 | Min. Damping (>=0) DampMin .... 0.0000
|
|---|
| 12456 | Turn off err/grad. DampErr .... 0.1000
|
|---|
| 12457 | Fernandez-Rico CNVRico .... off
|
|---|
| 12458 |
|
|---|
| 12459 | SCF Procedure:
|
|---|
| 12460 | Maximum # iterations MaxIter .... 125
|
|---|
| 12461 | SCF integral mode SCFMode .... Direct
|
|---|
| 12462 | Integral package .... SHARK and LIBINT hybrid scheme
|
|---|
| 12463 | Reset frequency DirectResetFreq .... 20
|
|---|
| 12464 | Integral Threshold Thresh .... 1.000e-12 Eh
|
|---|
| 12465 | Primitive CutOff TCut .... 1.000e-14 Eh
|
|---|
| 12466 |
|
|---|
| 12467 | Convergence Tolerance:
|
|---|
| 12468 | Convergence Check Mode ConvCheckMode .... Total+1el-Energy
|
|---|
| 12469 | Convergence forced ConvForced .... 1
|
|---|
| 12470 | Energy Change TolE .... 1.000e-09 Eh
|
|---|
| 12471 | 1-El. energy change .... 1.000e-06 Eh
|
|---|
| 12472 | Orbital Gradient TolG .... 2.000e-06
|
|---|
| 12473 | Orbital Rotation angle TolX .... 2.000e-06
|
|---|
| 12474 | DIIS Error TolErr .... 1.000e-08
|
|---|
| 12475 |
|
|---|
| 12476 |
|
|---|
| 12477 | Diagonalization of the overlap matrix:
|
|---|
| 12478 | Smallest eigenvalue ... 2.484e-05
|
|---|
| 12479 | Time for diagonalization ... 0.010 sec
|
|---|
| 12480 | Threshold for overlap eigenvalues ... 1.000e-08
|
|---|
| 12481 | Number of eigenvalues below threshold ... 0
|
|---|
| 12482 | Time for construction of square roots ... 0.007 sec
|
|---|
| 12483 | Total time needed ... 0.018 sec
|
|---|
| 12484 |
|
|---|
| 12485 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 12486 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 12487 | -> Initialize Partial General Contraction ... ok
|
|---|
| 12488 | -> Checking for pre-screening matrix
|
|---|
| 12489 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 12490 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 12491 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 12492 | -> Pre-screening check done
|
|---|
| 12493 | -> done initializing partial contraction
|
|---|
| 12494 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 12495 | -> Pre-screening successfully read from disk
|
|---|
| 12496 | -> Pre-screening set to shark
|
|---|
| 12497 | -> Redoing Shell Pair Data ... ok
|
|---|
| 12498 | ----------------------
|
|---|
| 12499 | SHARK INTEGRAL PACKAGE
|
|---|
| 12500 | ----------------------
|
|---|
| 12501 |
|
|---|
| 12502 | Number of atoms ... 10
|
|---|
| 12503 | Number of basis functions ... 345
|
|---|
| 12504 | Number of shells ... 135
|
|---|
| 12505 | Maximum angular momentum ... 3
|
|---|
| 12506 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 12507 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 12508 | Printlevel ... 2
|
|---|
| 12509 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 12510 | Coulomb Range Separation ... NOT USED
|
|---|
| 12511 | Exchange Range Separation ... NOT USED
|
|---|
| 12512 | Finite Nucleus Model ... NOT USED
|
|---|
| 12513 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 12514 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 12515 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 12516 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 12517 | Integral threshold ... 1.000000e-12
|
|---|
| 12518 | Primitive cut-off ... 1.000000e-14
|
|---|
| 12519 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 12520 |
|
|---|
| 12521 | ---------------------
|
|---|
| 12522 | INITIAL GUESS: MOREAD
|
|---|
| 12523 | ---------------------
|
|---|
| 12524 | Guess MOs are being read from file: ma.h2s-opt-freq-ccsdt-tz-mo2.gbw
|
|---|
| 12525 | Input Geometry matches current geometry (good)
|
|---|
| 12526 | Input basis set matches current basis set (good)
|
|---|
| 12527 | MOs were renormalized
|
|---|
| 12528 | MOs were reorthogonalized (Cholesky)
|
|---|
| 12529 | ------------------
|
|---|
| 12530 | INITIAL GUESS DONE ( 0.0 sec)
|
|---|
| 12531 | ------------------
|
|---|
| 12532 | --------------
|
|---|
| 12533 | SCF ITERATIONS
|
|---|
| 12534 | --------------
|
|---|
| 12535 | *** Starting incremental Fock matrix formation ***
|
|---|
| 12536 | ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
|
|---|
| 12537 | -> L=0 0 0 0: 0.005 sec done= 51322 (= 89.8%) skipped= 5849
|
|---|
| 12538 | -> L=1 0 0 0: 0.019 sec done= 126692 (= 89.9%) skipped= 14299
|
|---|
| 12539 | -> L=1 0 1 0: 0.032 sec done= 76752 (= 89.3%) skipped= 9226
|
|---|
| 12540 | -> L=1 1 0 0: 0.013 sec done= 41518 (= 91.1%) skipped= 4034
|
|---|
| 12541 | -> L=1 1 1 0: 0.042 sec done= 50939 (= 91.1%) skipped= 5001
|
|---|
| 12542 | -> L=1 1 1 1: 0.009 sec done= 8088 (= 92.4%) skipped= 668
|
|---|
| 12543 | -> L=2 0 0 0: 0.017 sec done= 79628 (= 89.5%) skipped= 9360
|
|---|
| 12544 | -> RHF LowL loop time = 0.138 sec
|
|---|
| 12545 | -> L=2 0 1 0: 0.085 sec done= 97186 (= 88.9%) skipped= 12107
|
|---|
| 12546 | -> L=2 0 1 1: 0.032 sec done= 31325 (= 90.4%) skipped= 3341
|
|---|
| 12547 | -> L=2 0 2 0: 0.028 sec done= 29892 (= 87.8%) skipped= 4144
|
|---|
| 12548 | -> L=2 1 0 0: 0.025 sec done= 49429 (= 90.0%) skipped= 5501
|
|---|
| 12549 | -> L=2 1 1 0: 0.077 sec done= 60520 (= 89.7%) skipped= 6966
|
|---|
| 12550 | -> L=2 1 2 0: 0.069 sec done= 37913 (= 89.3%) skipped= 4530
|
|---|
| 12551 | -> L=2 2 0 0: 0.016 sec done= 17257 (= 92.6%) skipped= 1371
|
|---|
| 12552 | -> L=3 0 0 0: 0.009 sec done= 20354 (= 85.9%) skipped= 3338
|
|---|
| 12553 | -> L=3 2 0 0: 0.020 sec done= 8705 (= 93.2%) skipped= 639
|
|---|
| 12554 | -> L=3 2 1 0: 0.048 sec done= 10638 (= 92.7%) skipped= 841
|
|---|
| 12555 | -> L=3 2 1 1: 0.023 sec done= 3396 (= 93.9%) skipped= 220
|
|---|
| 12556 | -> L=3 2 2 0: 0.044 sec done= 6720 (= 93.4%) skipped= 476
|
|---|
| 12557 | -> L=3 2 2 1: 0.053 sec done= 4161 (= 95.4%) skipped= 200
|
|---|
| 12558 | -> L=3 2 2 2: 0.031 sec done= 1384 (= 96.5%) skipped= 50
|
|---|
| 12559 | -> L=3 2 3 0: 0.018 sec done= 1665 (= 89.2%) skipped= 202
|
|---|
| 12560 | -> L=3 2 3 1: 0.024 sec done= 1070 (= 95.5%) skipped= 50
|
|---|
| 12561 | -> L=3 2 3 2: 0.008 sec done= 305 (=100.0%) skipped= 0
|
|---|
| 12562 | -> L=3 3 0 0: 0.010 sec done= 1770 (= 94.0%) skipped= 113
|
|---|
| 12563 | -> L=3 3 1 1: 0.009 sec done= 693 (= 95.5%) skipped= 33
|
|---|
| 12564 | -> L=3 3 2 0: 0.014 sec done= 1392 (= 96.4%) skipped= 52
|
|---|
| 12565 | -> L=3 3 2 1: 0.017 sec done= 855 (= 97.8%) skipped= 19
|
|---|
| 12566 | -> L=3 3 2 2: 0.011 sec done= 282 (= 97.9%) skipped= 6
|
|---|
| 12567 | -> L=3 3 3 0: 0.006 sec done= 347 (= 92.0%) skipped= 30
|
|---|
| 12568 | -> L=3 3 3 1: 0.007 sec done= 219 (= 96.9%) skipped= 7
|
|---|
| 12569 | -> L=3 3 3 2: 0.005 sec done= 139 (= 96.5%) skipped= 5
|
|---|
| 12570 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 12571 | ->Total SHARK integral loop time = 0.690 sec
|
|---|
| 12572 | -> L=0 0 1 3: 0.009 sec done= 12575 (= 90.5%) skipped= 1320
|
|---|
| 12573 | -> L=0 1 0 3: 0.015 sec done= 24049 (= 85.9%) skipped= 3957
|
|---|
| 12574 | -> L=0 1 1 3: 0.014 sec done= 15351 (= 90.3%) skipped= 1649
|
|---|
| 12575 | -> L=0 1 2 2: 0.022 sec done= 19889 (= 91.0%) skipped= 1970
|
|---|
| 12576 | -> L=0 1 3 3: 0.005 sec done= 1510 (= 93.6%) skipped= 103
|
|---|
| 12577 | -> L=0 2 0 3: 0.015 sec done= 14988 (= 84.8%) skipped= 2693
|
|---|
| 12578 | -> L=0 2 1 3: 0.018 sec done= 9719 (= 90.3%) skipped= 1044
|
|---|
| 12579 | -> L=0 2 2 2: 0.029 sec done= 12498 (= 90.2%) skipped= 1353
|
|---|
| 12580 | -> L=0 3 0 3: 0.003 sec done= 1823 (= 80.3%) skipped= 447
|
|---|
| 12581 | -> L=0 3 1 1: 0.012 sec done= 8008 (= 86.8%) skipped= 1217
|
|---|
| 12582 | -> L=0 3 1 2: 0.022 sec done= 9634 (= 86.3%) skipped= 1532
|
|---|
| 12583 | -> L=0 3 1 3: 0.009 sec done= 2466 (= 86.2%) skipped= 396
|
|---|
| 12584 | -> L=0 3 2 2: 0.012 sec done= 3169 (= 86.2%) skipped= 509
|
|---|
| 12585 | -> L=1 1 1 2: 0.033 sec done= 19999 (= 93.3%) skipped= 1438
|
|---|
| 12586 | -> L=1 1 1 3: 0.012 sec done= 5121 (= 93.0%) skipped= 387
|
|---|
| 12587 | -> L=1 1 2 2: 0.019 sec done= 6635 (= 93.8%) skipped= 439
|
|---|
| 12588 | -> L=1 2 1 2: 0.037 sec done= 11601 (= 90.4%) skipped= 1235
|
|---|
| 12589 | -> L=1 2 1 3: 0.027 sec done= 6090 (= 91.7%) skipped= 548
|
|---|
| 12590 | -> L=1 2 2 2: 0.045 sec done= 7832 (= 91.9%) skipped= 686
|
|---|
| 12591 | -> L=1 3 1 3: 0.007 sec done= 805 (= 94.9%) skipped= 43
|
|---|
| 12592 | -> L=1 3 2 2: 0.019 sec done= 2176 (= 95.0%) skipped= 114
|
|---|
| 12593 | -> L=2 2 2 2: 0.017 sec done= 1328 (= 97.6%) skipped= 32
|
|---|
| 12594 | ->Total LIBINT loop time = 0.416 sec
|
|---|
| 12595 | *** Initiating the SOSCF procedure ***
|
|---|
| 12596 | *** Re-Reading the Fockian ***
|
|---|
| 12597 | *** Removing any level shift ***
|
|---|
| 12598 |
|
|---|
| 12599 | ----------------------------
|
|---|
| 12600 | ! ITERATION 0 !
|
|---|
| 12601 | ----------------------------
|
|---|
| 12602 | Total Energy : -493.972381541107 Eh
|
|---|
| 12603 | Energy Change : -493.972381541107 Eh
|
|---|
| 12604 | MAX-DP : 0.000000358204
|
|---|
| 12605 | RMS-DP : 0.000000005989
|
|---|
| 12606 | Orbital gradient : 0.000000109387
|
|---|
| 12607 | Orbital Rotation : 0.000000109387
|
|---|
| 12608 | Actual Damping : 0.0000
|
|---|
| 12609 |
|
|---|
| 12610 | *** Restarting incremental Fock matrix formation ***
|
|---|
| 12611 | ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
|
|---|
| 12612 | -> L=0 0 0 0: 0.005 sec done= 51322 (= 89.8%) skipped= 5849
|
|---|
| 12613 | -> L=1 0 0 0: 0.019 sec done= 126692 (= 89.9%) skipped= 14299
|
|---|
| 12614 | -> L=1 0 1 0: 0.031 sec done= 76752 (= 89.3%) skipped= 9226
|
|---|
| 12615 | -> L=1 1 0 0: 0.013 sec done= 41518 (= 91.1%) skipped= 4034
|
|---|
| 12616 | -> L=1 1 1 0: 0.040 sec done= 50939 (= 91.1%) skipped= 5001
|
|---|
| 12617 | -> L=1 1 1 1: 0.009 sec done= 8088 (= 92.4%) skipped= 668
|
|---|
| 12618 | -> L=2 0 0 0: 0.018 sec done= 79628 (= 89.5%) skipped= 9360
|
|---|
| 12619 | -> RHF LowL loop time = 0.136 sec
|
|---|
| 12620 | -> L=2 0 1 0: 0.083 sec done= 97186 (= 88.9%) skipped= 12107
|
|---|
| 12621 | -> L=2 0 1 1: 0.032 sec done= 31325 (= 90.4%) skipped= 3341
|
|---|
| 12622 | -> L=2 0 2 0: 0.028 sec done= 29892 (= 87.8%) skipped= 4144
|
|---|
| 12623 | -> L=2 1 0 0: 0.026 sec done= 49429 (= 90.0%) skipped= 5501
|
|---|
| 12624 | -> L=2 1 1 0: 0.078 sec done= 60520 (= 89.7%) skipped= 6966
|
|---|
| 12625 | -> L=2 1 2 0: 0.070 sec done= 37913 (= 89.3%) skipped= 4530
|
|---|
| 12626 | -> L=2 2 0 0: 0.016 sec done= 17257 (= 92.6%) skipped= 1371
|
|---|
| 12627 | -> L=3 0 0 0: 0.009 sec done= 20354 (= 85.9%) skipped= 3338
|
|---|
| 12628 | -> L=3 2 0 0: 0.020 sec done= 8705 (= 93.2%) skipped= 639
|
|---|
| 12629 | -> L=3 2 1 0: 0.045 sec done= 10638 (= 92.7%) skipped= 841
|
|---|
| 12630 | -> L=3 2 1 1: 0.023 sec done= 3396 (= 93.9%) skipped= 220
|
|---|
| 12631 | -> L=3 2 2 0: 0.043 sec done= 6720 (= 93.4%) skipped= 476
|
|---|
| 12632 | -> L=3 2 2 1: 0.053 sec done= 4161 (= 95.4%) skipped= 200
|
|---|
| 12633 | -> L=3 2 2 2: 0.032 sec done= 1384 (= 96.5%) skipped= 50
|
|---|
| 12634 | -> L=3 2 3 0: 0.017 sec done= 1665 (= 89.2%) skipped= 202
|
|---|
| 12635 | -> L=3 2 3 1: 0.023 sec done= 1070 (= 95.5%) skipped= 50
|
|---|
| 12636 | -> L=3 2 3 2: 0.007 sec done= 305 (=100.0%) skipped= 0
|
|---|
| 12637 | -> L=3 3 0 0: 0.009 sec done= 1770 (= 94.0%) skipped= 113
|
|---|
| 12638 | -> L=3 3 1 1: 0.009 sec done= 693 (= 95.5%) skipped= 33
|
|---|
| 12639 | -> L=3 3 2 0: 0.015 sec done= 1392 (= 96.4%) skipped= 52
|
|---|
| 12640 | -> L=3 3 2 1: 0.018 sec done= 855 (= 97.8%) skipped= 19
|
|---|
| 12641 | -> L=3 3 2 2: 0.011 sec done= 282 (= 97.9%) skipped= 6
|
|---|
| 12642 | -> L=3 3 3 0: 0.006 sec done= 347 (= 92.0%) skipped= 30
|
|---|
| 12643 | -> L=3 3 3 1: 0.007 sec done= 219 (= 96.9%) skipped= 7
|
|---|
| 12644 | -> L=3 3 3 2: 0.005 sec done= 139 (= 96.5%) skipped= 5
|
|---|
| 12645 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 12646 | ->Total SHARK integral loop time = 0.685 sec
|
|---|
| 12647 | -> L=0 0 1 3: 0.007 sec done= 12575 (= 90.5%) skipped= 1320
|
|---|
| 12648 | -> L=0 1 0 3: 0.014 sec done= 24049 (= 85.9%) skipped= 3957
|
|---|
| 12649 | -> L=0 1 1 3: 0.015 sec done= 15351 (= 90.3%) skipped= 1649
|
|---|
| 12650 | -> L=0 1 2 2: 0.022 sec done= 19889 (= 91.0%) skipped= 1970
|
|---|
| 12651 | -> L=0 1 3 3: 0.004 sec done= 1510 (= 93.6%) skipped= 103
|
|---|
| 12652 | -> L=0 2 0 3: 0.015 sec done= 14988 (= 84.8%) skipped= 2693
|
|---|
| 12653 | -> L=0 2 1 3: 0.018 sec done= 9719 (= 90.3%) skipped= 1044
|
|---|
| 12654 | -> L=0 2 2 2: 0.029 sec done= 12498 (= 90.2%) skipped= 1353
|
|---|
| 12655 | -> L=0 3 0 3: 0.003 sec done= 1823 (= 80.3%) skipped= 447
|
|---|
| 12656 | -> L=0 3 1 1: 0.013 sec done= 8008 (= 86.8%) skipped= 1217
|
|---|
| 12657 | -> L=0 3 1 2: 0.021 sec done= 9634 (= 86.3%) skipped= 1532
|
|---|
| 12658 | -> L=0 3 1 3: 0.009 sec done= 2466 (= 86.2%) skipped= 396
|
|---|
| 12659 | -> L=0 3 2 2: 0.012 sec done= 3169 (= 86.2%) skipped= 509
|
|---|
| 12660 | -> L=1 1 1 2: 0.034 sec done= 19999 (= 93.3%) skipped= 1438
|
|---|
| 12661 | -> L=1 1 1 3: 0.012 sec done= 5121 (= 93.0%) skipped= 387
|
|---|
| 12662 | -> L=1 1 2 2: 0.019 sec done= 6635 (= 93.8%) skipped= 439
|
|---|
| 12663 | -> L=1 2 1 2: 0.038 sec done= 11601 (= 90.4%) skipped= 1235
|
|---|
| 12664 | -> L=1 2 1 3: 0.027 sec done= 6090 (= 91.7%) skipped= 548
|
|---|
| 12665 | -> L=1 2 2 2: 0.045 sec done= 7832 (= 91.9%) skipped= 686
|
|---|
| 12666 | -> L=1 3 1 3: 0.006 sec done= 805 (= 94.9%) skipped= 43
|
|---|
| 12667 | -> L=1 3 2 2: 0.019 sec done= 2176 (= 95.0%) skipped= 114
|
|---|
| 12668 | -> L=2 2 2 2: 0.017 sec done= 1328 (= 97.6%) skipped= 32
|
|---|
| 12669 | ->Total LIBINT loop time = 0.410 sec
|
|---|
| 12670 | **** Energy Check signals convergence ****
|
|---|
| 12671 | ***Rediagonalizing the Fockian in SOSCF/NRSCF***
|
|---|
| 12672 |
|
|---|
| 12673 | *****************************************************
|
|---|
| 12674 | * SUCCESS *
|
|---|
| 12675 | * SCF CONVERGED AFTER 1 CYCLES *
|
|---|
| 12676 | *****************************************************
|
|---|
| 12677 |
|
|---|
| 12678 |
|
|---|
| 12679 | ----------------
|
|---|
| 12680 | TOTAL SCF ENERGY
|
|---|
| 12681 | ----------------
|
|---|
| 12682 |
|
|---|
| 12683 | Total Energy : -493.97238154 Eh -13441.67186 eV
|
|---|
| 12684 |
|
|---|
| 12685 | Components:
|
|---|
| 12686 | Nuclear Repulsion : 102.39437405 Eh 2786.29257 eV
|
|---|
| 12687 | Electronic Energy : -596.36675559 Eh -16227.96443 eV
|
|---|
| 12688 | One Electron Energy: -883.13288910 Eh -24031.26764 eV
|
|---|
| 12689 | Two Electron Energy: 286.76613351 Eh 7803.30320 eV
|
|---|
| 12690 |
|
|---|
| 12691 | Virial components:
|
|---|
| 12692 | Potential Energy : -987.75161136 Eh -26878.08780 eV
|
|---|
| 12693 | Kinetic Energy : 493.77922981 Eh 13436.41594 eV
|
|---|
| 12694 | Virial Ratio : 2.00039117
|
|---|
| 12695 |
|
|---|
| 12696 |
|
|---|
| 12697 | ---------------
|
|---|
| 12698 | SCF CONVERGENCE
|
|---|
| 12699 | ---------------
|
|---|
| 12700 |
|
|---|
| 12701 | Last Energy change ... -7.9581e-13 Tolerance : 1.0000e-09
|
|---|
| 12702 | Last MAX-Density change ... 1.6586e-07 Tolerance : 1.0000e-08
|
|---|
| 12703 | Last RMS-Density change ... 2.4592e-09 Tolerance : 1.0000e-09
|
|---|
| 12704 | Last Orbital Gradient ... 4.4074e-08 Tolerance : 2.0000e-06
|
|---|
| 12705 | Last Orbital Rotation ... 5.5426e-08 Tolerance : 2.0000e-06
|
|---|
| 12706 |
|
|---|
| 12707 | **** THE GBW FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.gbw) ****
|
|---|
| 12708 | **** DENSITY ma.h2s-opt-freq-ccsdt-tz-mo2.scfp WAS UPDATED ****
|
|---|
| 12709 | **** ENERGY FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.en.tmp) ****
|
|---|
| 12710 | **** THE GBW FILE WAS UPDATED (ma.h2s-opt-freq-ccsdt-tz-mo2.gbw) ****
|
|---|
| 12711 | **** DENSITY ma.h2s-opt-freq-ccsdt-tz-mo2.scfp WAS UPDATED ****
|
|---|
| 12712 | ----------------
|
|---|
| 12713 | ORBITAL ENERGIES
|
|---|
| 12714 | ----------------
|
|---|
| 12715 |
|
|---|
| 12716 | NO OCC E(Eh) E(eV)
|
|---|
| 12717 | 0 2.0000 -91.938022 -2501.7608
|
|---|
| 12718 | 1 2.0000 -15.556605 -423.3167
|
|---|
| 12719 | 2 2.0000 -11.253257 -306.2167
|
|---|
| 12720 | 3 2.0000 -8.940332 -243.2788
|
|---|
| 12721 | 4 2.0000 -6.621791 -180.1881
|
|---|
| 12722 | 5 2.0000 -6.620961 -180.1655
|
|---|
| 12723 | 6 2.0000 -6.619857 -180.1355
|
|---|
| 12724 | 7 2.0000 -1.183923 -32.2162
|
|---|
| 12725 | 8 2.0000 -0.954667 -25.9778
|
|---|
| 12726 | 9 2.0000 -0.907861 -24.7042
|
|---|
| 12727 | 10 2.0000 -0.675866 -18.3912
|
|---|
| 12728 | 11 2.0000 -0.622637 -16.9428
|
|---|
| 12729 | 12 2.0000 -0.574515 -15.6334
|
|---|
| 12730 | 13 2.0000 -0.553944 -15.0736
|
|---|
| 12731 | 14 2.0000 -0.529526 -14.4091
|
|---|
| 12732 | 15 2.0000 -0.480614 -13.0782
|
|---|
| 12733 | 16 2.0000 -0.404202 -10.9989
|
|---|
| 12734 | 17 2.0000 -0.361731 -9.8432
|
|---|
| 12735 | 18 0.0000 0.025372 0.6904
|
|---|
| 12736 | 19 0.0000 0.038345 1.0434
|
|---|
| 12737 | 20 0.0000 0.042991 1.1698
|
|---|
| 12738 | 21 0.0000 0.044273 1.2047
|
|---|
| 12739 | 22 0.0000 0.057576 1.5667
|
|---|
| 12740 | 23 0.0000 0.067862 1.8466
|
|---|
| 12741 | 24 0.0000 0.089465 2.4345
|
|---|
| 12742 | 25 0.0000 0.095405 2.5961
|
|---|
| 12743 | 26 0.0000 0.102764 2.7963
|
|---|
| 12744 | 27 0.0000 0.111407 3.0315
|
|---|
| 12745 | 28 0.0000 0.129575 3.5259
|
|---|
| 12746 | 29 0.0000 0.135772 3.6945
|
|---|
| 12747 | 30 0.0000 0.142118 3.8672
|
|---|
| 12748 | 31 0.0000 0.143587 3.9072
|
|---|
| 12749 | 32 0.0000 0.151520 4.1231
|
|---|
| 12750 | 33 0.0000 0.164585 4.4786
|
|---|
| 12751 | 34 0.0000 0.170740 4.6461
|
|---|
| 12752 | 35 0.0000 0.183528 4.9940
|
|---|
| 12753 | 36 0.0000 0.211219 5.7476
|
|---|
| 12754 | 37 0.0000 0.213089 5.7984
|
|---|
| 12755 | 38 0.0000 0.216056 5.8792
|
|---|
| 12756 | 39 0.0000 0.236721 6.4415
|
|---|
| 12757 | 40 0.0000 0.250489 6.8162
|
|---|
| 12758 | 41 0.0000 0.252693 6.8761
|
|---|
| 12759 | 42 0.0000 0.258482 7.0337
|
|---|
| 12760 | 43 0.0000 0.273411 7.4399
|
|---|
| 12761 | 44 0.0000 0.281822 7.6688
|
|---|
| 12762 | 45 0.0000 0.299513 8.1502
|
|---|
| 12763 | 46 0.0000 0.311474 8.4757
|
|---|
| 12764 | 47 0.0000 0.319354 8.6901
|
|---|
| 12765 | 48 0.0000 0.323500 8.8029
|
|---|
| 12766 | 49 0.0000 0.334121 9.0919
|
|---|
| 12767 | 50 0.0000 0.344840 9.3836
|
|---|
| 12768 | 51 0.0000 0.358598 9.7580
|
|---|
| 12769 | 52 0.0000 0.370337 10.0774
|
|---|
| 12770 | 53 0.0000 0.376155 10.2357
|
|---|
| 12771 | 54 0.0000 0.380330 10.3493
|
|---|
| 12772 | 55 0.0000 0.383811 10.4440
|
|---|
| 12773 | 56 0.0000 0.385519 10.4905
|
|---|
| 12774 | 57 0.0000 0.397181 10.8079
|
|---|
| 12775 | 58 0.0000 0.400307 10.8929
|
|---|
| 12776 | 59 0.0000 0.410512 11.1706
|
|---|
| 12777 | 60 0.0000 0.428374 11.6567
|
|---|
| 12778 | 61 0.0000 0.430235 11.7073
|
|---|
| 12779 | 62 0.0000 0.434533 11.8242
|
|---|
| 12780 | 63 0.0000 0.447682 12.1821
|
|---|
| 12781 | 64 0.0000 0.450851 12.2683
|
|---|
| 12782 | 65 0.0000 0.456860 12.4318
|
|---|
| 12783 | 66 0.0000 0.467580 12.7235
|
|---|
| 12784 | 67 0.0000 0.468613 12.7516
|
|---|
| 12785 | 68 0.0000 0.484757 13.1909
|
|---|
| 12786 | 69 0.0000 0.500476 13.6187
|
|---|
| 12787 | 70 0.0000 0.503783 13.7086
|
|---|
| 12788 | 71 0.0000 0.506439 13.7809
|
|---|
| 12789 | 72 0.0000 0.529502 14.4085
|
|---|
| 12790 | 73 0.0000 0.536027 14.5860
|
|---|
| 12791 | 74 0.0000 0.543113 14.7789
|
|---|
| 12792 | 75 0.0000 0.580350 15.7921
|
|---|
| 12793 | 76 0.0000 0.600861 16.3503
|
|---|
| 12794 | 77 0.0000 0.608614 16.5612
|
|---|
| 12795 | 78 0.0000 0.612420 16.6648
|
|---|
| 12796 | 79 0.0000 0.618239 16.8232
|
|---|
| 12797 | 80 0.0000 0.650120 17.6907
|
|---|
| 12798 | 81 0.0000 0.679456 18.4889
|
|---|
| 12799 | 82 0.0000 0.695254 18.9188
|
|---|
| 12800 | 83 0.0000 0.707125 19.2419
|
|---|
| 12801 | 84 0.0000 0.732432 19.9305
|
|---|
| 12802 | 85 0.0000 0.740082 20.1386
|
|---|
| 12803 | 86 0.0000 0.776054 21.1175
|
|---|
| 12804 | 87 0.0000 0.781000 21.2521
|
|---|
| 12805 | 88 0.0000 0.792128 21.5549
|
|---|
| 12806 | 89 0.0000 0.802179 21.8284
|
|---|
| 12807 | 90 0.0000 0.817471 22.2445
|
|---|
| 12808 | 91 0.0000 0.830208 22.5911
|
|---|
| 12809 | 92 0.0000 0.854377 23.2488
|
|---|
| 12810 | 93 0.0000 0.861234 23.4354
|
|---|
| 12811 | 94 0.0000 0.873216 23.7614
|
|---|
| 12812 | 95 0.0000 0.874528 23.7971
|
|---|
| 12813 | 96 0.0000 0.888085 24.1660
|
|---|
| 12814 | 97 0.0000 0.905354 24.6359
|
|---|
| 12815 | 98 0.0000 0.909609 24.7517
|
|---|
| 12816 | 99 0.0000 0.911199 24.7950
|
|---|
| 12817 | 100 0.0000 0.915038 24.8995
|
|---|
| 12818 | 101 0.0000 0.919796 25.0289
|
|---|
| 12819 | 102 0.0000 0.924099 25.1460
|
|---|
| 12820 | 103 0.0000 0.941160 25.6103
|
|---|
| 12821 | 104 0.0000 0.945514 25.7287
|
|---|
| 12822 | 105 0.0000 0.959560 26.1109
|
|---|
| 12823 | 106 0.0000 0.964146 26.2357
|
|---|
| 12824 | 107 0.0000 0.975223 26.5372
|
|---|
| 12825 | 108 0.0000 0.991042 26.9676
|
|---|
| 12826 | 109 0.0000 1.013151 27.5693
|
|---|
| 12827 | 110 0.0000 1.030075 28.0298
|
|---|
| 12828 | 111 0.0000 1.039698 28.2916
|
|---|
| 12829 | 112 0.0000 1.048469 28.5303
|
|---|
| 12830 | 113 0.0000 1.050283 28.5796
|
|---|
| 12831 | 114 0.0000 1.059363 28.8267
|
|---|
| 12832 | 115 0.0000 1.066530 29.0218
|
|---|
| 12833 | 116 0.0000 1.073482 29.2109
|
|---|
| 12834 | 117 0.0000 1.089351 29.6427
|
|---|
| 12835 | 118 0.0000 1.102519 30.0011
|
|---|
| 12836 | 119 0.0000 1.110059 30.2062
|
|---|
| 12837 | 120 0.0000 1.113198 30.2917
|
|---|
| 12838 | 121 0.0000 1.117377 30.4054
|
|---|
| 12839 | 122 0.0000 1.139331 31.0028
|
|---|
| 12840 | 123 0.0000 1.154780 31.4232
|
|---|
| 12841 | 124 0.0000 1.169759 31.8308
|
|---|
| 12842 | 125 0.0000 1.201213 32.6867
|
|---|
| 12843 | 126 0.0000 1.205371 32.7998
|
|---|
| 12844 | 127 0.0000 1.216841 33.1119
|
|---|
| 12845 | 128 0.0000 1.232843 33.5474
|
|---|
| 12846 | 129 0.0000 1.242512 33.8105
|
|---|
| 12847 | 130 0.0000 1.243439 33.8357
|
|---|
| 12848 | 131 0.0000 1.266587 34.4656
|
|---|
| 12849 | 132 0.0000 1.293553 35.1994
|
|---|
| 12850 | 133 0.0000 1.295148 35.2428
|
|---|
| 12851 | 134 0.0000 1.307852 35.5885
|
|---|
| 12852 | 135 0.0000 1.323076 36.0027
|
|---|
| 12853 | 136 0.0000 1.335500 36.3408
|
|---|
| 12854 | 137 0.0000 1.350005 36.7355
|
|---|
| 12855 | 138 0.0000 1.352462 36.8024
|
|---|
| 12856 | 139 0.0000 1.372540 37.3487
|
|---|
| 12857 | 140 0.0000 1.388641 37.7868
|
|---|
| 12858 | 141 0.0000 1.410162 38.3725
|
|---|
| 12859 | 142 0.0000 1.434183 39.0261
|
|---|
| 12860 | 143 0.0000 1.460220 39.7346
|
|---|
| 12861 | 144 0.0000 1.503267 40.9060
|
|---|
| 12862 | 145 0.0000 1.526750 41.5450
|
|---|
| 12863 | 146 0.0000 1.535354 41.7791
|
|---|
| 12864 | 147 0.0000 1.559565 42.4379
|
|---|
| 12865 | 148 0.0000 1.618418 44.0394
|
|---|
| 12866 | 149 0.0000 1.628537 44.3147
|
|---|
| 12867 | 150 0.0000 1.628935 44.3256
|
|---|
| 12868 | 151 0.0000 1.645989 44.7896
|
|---|
| 12869 | 152 0.0000 1.654255 45.0146
|
|---|
| 12870 | 153 0.0000 1.660100 45.1736
|
|---|
| 12871 | 154 0.0000 1.670735 45.4630
|
|---|
| 12872 | 155 0.0000 1.673991 45.5516
|
|---|
| 12873 | 156 0.0000 1.690084 45.9895
|
|---|
| 12874 | 157 0.0000 1.707817 46.4721
|
|---|
| 12875 | 158 0.0000 1.727871 47.0178
|
|---|
| 12876 | 159 0.0000 1.741735 47.3950
|
|---|
| 12877 | 160 0.0000 1.796783 48.8929
|
|---|
| 12878 | 161 0.0000 1.836761 49.9808
|
|---|
| 12879 | 162 0.0000 1.839173 50.0464
|
|---|
| 12880 | 163 0.0000 1.856776 50.5254
|
|---|
| 12881 | 164 0.0000 1.881492 51.1980
|
|---|
| 12882 | 165 0.0000 1.890297 51.4376
|
|---|
| 12883 | 166 0.0000 1.928392 52.4742
|
|---|
| 12884 | 167 0.0000 1.972728 53.6807
|
|---|
| 12885 | 168 0.0000 1.998651 54.3861
|
|---|
| 12886 | 169 0.0000 2.007503 54.6269
|
|---|
| 12887 | 170 0.0000 2.026459 55.1428
|
|---|
| 12888 | 171 0.0000 2.031204 55.2719
|
|---|
| 12889 | 172 0.0000 2.054667 55.9103
|
|---|
| 12890 | 173 0.0000 2.056251 55.9534
|
|---|
| 12891 | 174 0.0000 2.062964 56.1361
|
|---|
| 12892 | 175 0.0000 2.072828 56.4045
|
|---|
| 12893 | 176 0.0000 2.100127 57.1474
|
|---|
| 12894 | 177 0.0000 2.104741 57.2729
|
|---|
| 12895 | 178 0.0000 2.141477 58.2726
|
|---|
| 12896 | 179 0.0000 2.177538 59.2538
|
|---|
| 12897 | 180 0.0000 2.211155 60.1686
|
|---|
| 12898 | 181 0.0000 2.228654 60.6447
|
|---|
| 12899 | 182 0.0000 2.235402 60.8284
|
|---|
| 12900 | 183 0.0000 2.244474 61.0753
|
|---|
| 12901 | 184 0.0000 2.293177 62.4005
|
|---|
| 12902 | 185 0.0000 2.299824 62.5814
|
|---|
| 12903 | 186 0.0000 2.351995 64.0010
|
|---|
| 12904 | 187 0.0000 2.405114 65.4465
|
|---|
| 12905 | 188 0.0000 2.423878 65.9571
|
|---|
| 12906 | 189 0.0000 2.453520 66.7637
|
|---|
| 12907 | 190 0.0000 2.477445 67.4147
|
|---|
| 12908 | 191 0.0000 2.482729 67.5585
|
|---|
| 12909 | 192 0.0000 2.505846 68.1875
|
|---|
| 12910 | 193 0.0000 2.509437 68.2852
|
|---|
| 12911 | 194 0.0000 2.544203 69.2313
|
|---|
| 12912 | 195 0.0000 2.579353 70.1878
|
|---|
| 12913 | 196 0.0000 2.580490 70.2187
|
|---|
| 12914 | 197 0.0000 2.605074 70.8877
|
|---|
| 12915 | 198 0.0000 2.614556 71.1457
|
|---|
| 12916 | 199 0.0000 2.649939 72.1085
|
|---|
| 12917 | 200 0.0000 2.701910 73.5227
|
|---|
| 12918 | 201 0.0000 2.737516 74.4916
|
|---|
| 12919 | 202 0.0000 2.872996 78.1782
|
|---|
| 12920 | 203 0.0000 2.978570 81.0510
|
|---|
| 12921 | 204 0.0000 3.020267 82.1856
|
|---|
| 12922 | 205 0.0000 3.118085 84.8474
|
|---|
| 12923 | 206 0.0000 3.252335 88.5005
|
|---|
| 12924 | 207 0.0000 3.381593 92.0178
|
|---|
| 12925 | 208 0.0000 3.382178 92.0338
|
|---|
| 12926 | 209 0.0000 3.412688 92.8640
|
|---|
| 12927 | 210 0.0000 3.492956 95.0482
|
|---|
| 12928 | 211 0.0000 3.571330 97.1808
|
|---|
| 12929 | 212 0.0000 3.601495 98.0016
|
|---|
| 12930 | 213 0.0000 3.616554 98.4114
|
|---|
| 12931 | 214 0.0000 3.634682 98.9047
|
|---|
| 12932 | 215 0.0000 3.649202 99.2998
|
|---|
| 12933 | 216 0.0000 3.713542 101.0506
|
|---|
| 12934 | 217 0.0000 3.740337 101.7797
|
|---|
| 12935 | 218 0.0000 3.783904 102.9653
|
|---|
| 12936 | 219 0.0000 3.797559 103.3368
|
|---|
| 12937 | 220 0.0000 3.865713 105.1914
|
|---|
| 12938 | 221 0.0000 3.895247 105.9951
|
|---|
| 12939 | 222 0.0000 3.920488 106.6819
|
|---|
| 12940 | 223 0.0000 3.948380 107.4409
|
|---|
| 12941 | 224 0.0000 3.965142 107.8970
|
|---|
| 12942 | 225 0.0000 3.970633 108.0464
|
|---|
| 12943 | 226 0.0000 4.043170 110.0202
|
|---|
| 12944 | 227 0.0000 4.059006 110.4512
|
|---|
| 12945 | 228 0.0000 4.084277 111.1388
|
|---|
| 12946 | 229 0.0000 4.094099 111.4061
|
|---|
| 12947 | 230 0.0000 4.096263 111.4650
|
|---|
| 12948 | 231 0.0000 4.151543 112.9692
|
|---|
| 12949 | 232 0.0000 4.172212 113.5317
|
|---|
| 12950 | 233 0.0000 4.189316 113.9971
|
|---|
| 12951 | 234 0.0000 4.207206 114.4839
|
|---|
| 12952 | 235 0.0000 4.222591 114.9025
|
|---|
| 12953 | 236 0.0000 4.273766 116.2951
|
|---|
| 12954 | 237 0.0000 4.289647 116.7272
|
|---|
| 12955 | 238 0.0000 4.304817 117.1400
|
|---|
| 12956 | 239 0.0000 4.332964 117.9060
|
|---|
| 12957 | 240 0.0000 4.333250 117.9137
|
|---|
| 12958 | 241 0.0000 4.362139 118.6998
|
|---|
| 12959 | 242 0.0000 4.384358 119.3045
|
|---|
| 12960 | 243 0.0000 4.424504 120.3969
|
|---|
| 12961 | 244 0.0000 4.460644 121.3803
|
|---|
| 12962 | 245 0.0000 4.478326 121.8614
|
|---|
| 12963 | 246 0.0000 4.506960 122.6406
|
|---|
| 12964 | 247 0.0000 4.529481 123.2534
|
|---|
| 12965 | 248 0.0000 4.574393 124.4756
|
|---|
| 12966 | 249 0.0000 4.575283 124.4998
|
|---|
| 12967 | 250 0.0000 4.597552 125.1057
|
|---|
| 12968 | 251 0.0000 4.627246 125.9138
|
|---|
| 12969 | 252 0.0000 4.630869 126.0124
|
|---|
| 12970 | 253 0.0000 4.674179 127.1909
|
|---|
| 12971 | 254 0.0000 4.723394 128.5301
|
|---|
| 12972 | 255 0.0000 4.727289 128.6361
|
|---|
| 12973 | 256 0.0000 4.752784 129.3298
|
|---|
| 12974 | 257 0.0000 4.791522 130.3839
|
|---|
| 12975 | 258 0.0000 4.796379 130.5161
|
|---|
| 12976 | 259 0.0000 4.827543 131.3641
|
|---|
| 12977 | 260 0.0000 4.890230 133.0699
|
|---|
| 12978 | 261 0.0000 4.905354 133.4815
|
|---|
| 12979 | 262 0.0000 4.933898 134.2582
|
|---|
| 12980 | 263 0.0000 4.961907 135.0203
|
|---|
| 12981 | 264 0.0000 4.974526 135.3637
|
|---|
| 12982 | 265 0.0000 5.015776 136.4862
|
|---|
| 12983 | 266 0.0000 5.049531 137.4047
|
|---|
| 12984 | 267 0.0000 5.081313 138.2696
|
|---|
| 12985 | 268 0.0000 5.132525 139.6631
|
|---|
| 12986 | 269 0.0000 5.142852 139.9441
|
|---|
| 12987 | 270 0.0000 5.192706 141.3007
|
|---|
| 12988 | 271 0.0000 5.202602 141.5700
|
|---|
| 12989 | 272 0.0000 5.240868 142.6113
|
|---|
| 12990 | 273 0.0000 5.245529 142.7381
|
|---|
| 12991 | 274 0.0000 5.336768 145.2208
|
|---|
| 12992 | 275 0.0000 5.430070 147.7597
|
|---|
| 12993 | 276 0.0000 5.456280 148.4729
|
|---|
| 12994 | 277 0.0000 5.516408 150.1091
|
|---|
| 12995 | 278 0.0000 5.516583 150.1139
|
|---|
| 12996 | 279 0.0000 5.599450 152.3688
|
|---|
| 12997 | 280 0.0000 5.608673 152.6198
|
|---|
| 12998 | 281 0.0000 5.793198 157.6409
|
|---|
| 12999 | 282 0.0000 5.815469 158.2470
|
|---|
| 13000 | 283 0.0000 5.833678 158.7424
|
|---|
| 13001 | 284 0.0000 5.929239 161.3428
|
|---|
| 13002 | 285 0.0000 5.985038 162.8612
|
|---|
| 13003 | 286 0.0000 6.022167 163.8715
|
|---|
| 13004 | 287 0.0000 6.082343 165.5090
|
|---|
| 13005 | 288 0.0000 6.104085 166.1006
|
|---|
| 13006 | 289 0.0000 6.177027 168.0855
|
|---|
| 13007 | 290 0.0000 6.240897 169.8234
|
|---|
| 13008 | 291 0.0000 6.407551 174.3583
|
|---|
| 13009 | 292 0.0000 6.529871 177.6868
|
|---|
| 13010 | 293 0.0000 6.607635 179.8029
|
|---|
| 13011 | 294 0.0000 6.728498 183.0917
|
|---|
| 13012 | 295 0.0000 6.753142 183.7623
|
|---|
| 13013 | 296 0.0000 6.802369 185.1019
|
|---|
| 13014 | 297 0.0000 7.014197 190.8660
|
|---|
| 13015 | 298 0.0000 7.148470 194.5198
|
|---|
| 13016 | 299 0.0000 7.195477 195.7989
|
|---|
| 13017 | 300 0.0000 7.463326 203.0874
|
|---|
| 13018 | 301 0.0000 7.495514 203.9633
|
|---|
| 13019 | 302 0.0000 7.605200 206.9480
|
|---|
| 13020 | 303 0.0000 7.815197 212.6623
|
|---|
| 13021 | 304 0.0000 8.513824 231.6729
|
|---|
| 13022 | 305 0.0000 9.003904 245.0087
|
|---|
| 13023 | 306 0.0000 17.007253 462.7909
|
|---|
| 13024 | 307 0.0000 18.156945 494.0756
|
|---|
| 13025 |
|
|---|
| 13026 | ********************************
|
|---|
| 13027 | * MULLIKEN POPULATION ANALYSIS *
|
|---|
| 13028 | ********************************
|
|---|
| 13029 |
|
|---|
| 13030 | -----------------------
|
|---|
| 13031 | MULLIKEN ATOMIC CHARGES
|
|---|
| 13032 | -----------------------
|
|---|
| 13033 | 0 S : -0.461038
|
|---|
| 13034 | 1 H : 0.360278
|
|---|
| 13035 | 2 H : 0.085802
|
|---|
| 13036 | 3 N : -0.392658
|
|---|
| 13037 | 4 H : 0.092920
|
|---|
| 13038 | 5 H : 0.092921
|
|---|
| 13039 | 6 C : -0.806912
|
|---|
| 13040 | 7 H : 0.333454
|
|---|
| 13041 | 8 H : 0.347629
|
|---|
| 13042 | 9 H : 0.347605
|
|---|
| 13043 | Sum of atomic charges: -0.0000000
|
|---|
| 13044 |
|
|---|
| 13045 | --------------------------------
|
|---|
| 13046 | MULLIKEN REDUCED ORBITAL CHARGES
|
|---|
| 13047 | --------------------------------
|
|---|
| 13048 | 0 S s : 5.830724 s : 5.830724
|
|---|
| 13049 | pz : 3.943844 p : 10.492349
|
|---|
| 13050 | px : 3.327096
|
|---|
| 13051 | py : 3.221408
|
|---|
| 13052 | dz2 : 0.021567 d : 0.128327
|
|---|
| 13053 | dxz : 0.000827
|
|---|
| 13054 | dyz : 0.000413
|
|---|
| 13055 | dx2y2 : 0.103731
|
|---|
| 13056 | dxy : 0.001789
|
|---|
| 13057 | f0 : 0.000499 f : 0.009638
|
|---|
| 13058 | f+1 : 0.002260
|
|---|
| 13059 | f-1 : 0.002310
|
|---|
| 13060 | f+2 : 0.000018
|
|---|
| 13061 | f-2 : 0.000012
|
|---|
| 13062 | f+3 : 0.002380
|
|---|
| 13063 | f-3 : 0.002159
|
|---|
| 13064 | 1 H s : 0.625827 s : 0.625827
|
|---|
| 13065 | pz : 0.012073 p : -0.001321
|
|---|
| 13066 | px : -0.009983
|
|---|
| 13067 | py : -0.003411
|
|---|
| 13068 | dz2 : 0.001518 d : 0.015216
|
|---|
| 13069 | dxz : 0.005949
|
|---|
| 13070 | dyz : 0.000043
|
|---|
| 13071 | dx2y2 : 0.005281
|
|---|
| 13072 | dxy : 0.002424
|
|---|
| 13073 | 2 H s : 0.840013 s : 0.840013
|
|---|
| 13074 | pz : 0.029759 p : 0.067782
|
|---|
| 13075 | px : 0.006873
|
|---|
| 13076 | py : 0.031149
|
|---|
| 13077 | dz2 : -0.000099 d : 0.006404
|
|---|
| 13078 | dxz : 0.000019
|
|---|
| 13079 | dyz : 0.003918
|
|---|
| 13080 | dx2y2 : 0.001698
|
|---|
| 13081 | dxy : 0.000866
|
|---|
| 13082 | 3 N s : 3.597969 s : 3.597969
|
|---|
| 13083 | pz : 1.073091 p : 3.753006
|
|---|
| 13084 | px : 1.427086
|
|---|
| 13085 | py : 1.252829
|
|---|
| 13086 | dz2 : 0.007753 d : 0.039276
|
|---|
| 13087 | dxz : 0.013723
|
|---|
| 13088 | dyz : -0.000847
|
|---|
| 13089 | dx2y2 : 0.019844
|
|---|
| 13090 | dxy : -0.001198
|
|---|
| 13091 | f0 : -0.000208 f : 0.002407
|
|---|
| 13092 | f+1 : 0.000377
|
|---|
| 13093 | f-1 : 0.000173
|
|---|
| 13094 | f+2 : 0.000996
|
|---|
| 13095 | f-2 : -0.000422
|
|---|
| 13096 | f+3 : 0.000861
|
|---|
| 13097 | f-3 : 0.000629
|
|---|
| 13098 | 4 H s : 0.791265 s : 0.791265
|
|---|
| 13099 | pz : 0.014842 p : 0.096542
|
|---|
| 13100 | px : 0.042737
|
|---|
| 13101 | py : 0.038963
|
|---|
| 13102 | dz2 : 0.003767 d : 0.019273
|
|---|
| 13103 | dxz : 0.004180
|
|---|
| 13104 | dyz : 0.005656
|
|---|
| 13105 | dx2y2 : 0.002745
|
|---|
| 13106 | dxy : 0.002924
|
|---|
| 13107 | 5 H s : 0.791255 s : 0.791255
|
|---|
| 13108 | pz : 0.014852 p : 0.096550
|
|---|
| 13109 | px : 0.042739
|
|---|
| 13110 | py : 0.038959
|
|---|
| 13111 | dz2 : 0.003769 d : 0.019275
|
|---|
| 13112 | dxz : 0.004177
|
|---|
| 13113 | dyz : 0.005660
|
|---|
| 13114 | dx2y2 : 0.002743
|
|---|
| 13115 | dxy : 0.002926
|
|---|
| 13116 | 6 C s : 3.253759 s : 3.253759
|
|---|
| 13117 | pz : 1.271394 p : 3.336644
|
|---|
| 13118 | px : 1.236673
|
|---|
| 13119 | py : 0.828577
|
|---|
| 13120 | dz2 : 0.043257 d : 0.199836
|
|---|
| 13121 | dxz : 0.058145
|
|---|
| 13122 | dyz : 0.003726
|
|---|
| 13123 | dx2y2 : 0.016885
|
|---|
| 13124 | dxy : 0.077823
|
|---|
| 13125 | f0 : 0.000704 f : 0.016673
|
|---|
| 13126 | f+1 : 0.003808
|
|---|
| 13127 | f-1 : 0.001320
|
|---|
| 13128 | f+2 : 0.003586
|
|---|
| 13129 | f-2 : 0.000407
|
|---|
| 13130 | f+3 : 0.001300
|
|---|
| 13131 | f-3 : 0.005548
|
|---|
| 13132 | 7 H s : 0.603097 s : 0.603097
|
|---|
| 13133 | pz : 0.015860 p : 0.059467
|
|---|
| 13134 | px : 0.028612
|
|---|
| 13135 | py : 0.014995
|
|---|
| 13136 | dz2 : -0.000796 d : 0.003982
|
|---|
| 13137 | dxz : 0.002788
|
|---|
| 13138 | dyz : 0.001174
|
|---|
| 13139 | dx2y2 : 0.001361
|
|---|
| 13140 | dxy : -0.000545
|
|---|
| 13141 | 8 H s : 0.602705 s : 0.602705
|
|---|
| 13142 | pz : 0.017844 p : 0.046548
|
|---|
| 13143 | px : 0.018978
|
|---|
| 13144 | py : 0.009726
|
|---|
| 13145 | dz2 : 0.001701 d : 0.003118
|
|---|
| 13146 | dxz : -0.000597
|
|---|
| 13147 | dyz : 0.000616
|
|---|
| 13148 | dx2y2 : 0.000438
|
|---|
| 13149 | dxy : 0.000960
|
|---|
| 13150 | 9 H s : 0.602716 s : 0.602716
|
|---|
| 13151 | pz : 0.017845 p : 0.046561
|
|---|
| 13152 | px : 0.018978
|
|---|
| 13153 | py : 0.009737
|
|---|
| 13154 | dz2 : 0.001701 d : 0.003118
|
|---|
| 13155 | dxz : -0.000594
|
|---|
| 13156 | dyz : 0.000615
|
|---|
| 13157 | dx2y2 : 0.000438
|
|---|
| 13158 | dxy : 0.000958
|
|---|
| 13159 |
|
|---|
| 13160 | ------------------------
|
|---|
| 13161 | MULLIKEN OVERLAP CHARGES
|
|---|
| 13162 | ------------------------
|
|---|
| 13163 | B( 0-S , 1-H ) : 0.6448 B( 0-S , 2-H ) : 0.8497 B( 3-N , 4-H ) : 0.7244
|
|---|
| 13164 | B( 3-N , 5-H ) : 0.7244 B( 3-N , 6-C ) : 0.1988 B( 3-N , 7-H ) : -0.0691
|
|---|
| 13165 | B( 4-H , 5-H ) : -0.0712 B( 6-C , 7-H ) : 0.8138 B( 6-C , 8-H ) : 0.7376
|
|---|
| 13166 | B( 6-C , 9-H ) : 0.7376
|
|---|
| 13167 |
|
|---|
| 13168 |
|
|---|
| 13169 | *******************************
|
|---|
| 13170 | * LOEWDIN POPULATION ANALYSIS *
|
|---|
| 13171 | *******************************
|
|---|
| 13172 |
|
|---|
| 13173 | ----------------------
|
|---|
| 13174 | LOEWDIN ATOMIC CHARGES
|
|---|
| 13175 | ----------------------
|
|---|
| 13176 | 0 S : 1.341942
|
|---|
| 13177 | 1 H : -0.729976
|
|---|
| 13178 | 2 H : -0.652893
|
|---|
| 13179 | 3 N : 0.789829
|
|---|
| 13180 | 4 H : -0.319800
|
|---|
| 13181 | 5 H : -0.319794
|
|---|
| 13182 | 6 C : 0.434428
|
|---|
| 13183 | 7 H : -0.175382
|
|---|
| 13184 | 8 H : -0.184181
|
|---|
| 13185 | 9 H : -0.184174
|
|---|
| 13186 |
|
|---|
| 13187 | -------------------------------
|
|---|
| 13188 | LOEWDIN REDUCED ORBITAL CHARGES
|
|---|
| 13189 | -------------------------------
|
|---|
| 13190 | 0 S s : 5.006395 s : 5.006395
|
|---|
| 13191 | pz : 3.373305 p : 9.430081
|
|---|
| 13192 | px : 3.038594
|
|---|
| 13193 | py : 3.018182
|
|---|
| 13194 | dz2 : 0.033713 d : 0.183409
|
|---|
| 13195 | dxz : 0.004627
|
|---|
| 13196 | dyz : 0.003717
|
|---|
| 13197 | dx2y2 : 0.126312
|
|---|
| 13198 | dxy : 0.015040
|
|---|
| 13199 | f0 : 0.000432 f : 0.038173
|
|---|
| 13200 | f+1 : 0.005374
|
|---|
| 13201 | f-1 : 0.006018
|
|---|
| 13202 | f+2 : 0.000023
|
|---|
| 13203 | f-2 : 0.000056
|
|---|
| 13204 | f+3 : 0.011855
|
|---|
| 13205 | f-3 : 0.014415
|
|---|
| 13206 | 1 H s : 0.719789 s : 0.719789
|
|---|
| 13207 | pz : 0.170396 p : 0.612910
|
|---|
| 13208 | px : 0.323681
|
|---|
| 13209 | py : 0.118833
|
|---|
| 13210 | dz2 : 0.037318 d : 0.397277
|
|---|
| 13211 | dxz : 0.138108
|
|---|
| 13212 | dyz : 0.000539
|
|---|
| 13213 | dx2y2 : 0.097115
|
|---|
| 13214 | dxy : 0.124196
|
|---|
| 13215 | 2 H s : 0.799085 s : 0.799085
|
|---|
| 13216 | pz : 0.182163 p : 0.539500
|
|---|
| 13217 | px : 0.117185
|
|---|
| 13218 | py : 0.240151
|
|---|
| 13219 | dz2 : 0.024985 d : 0.314308
|
|---|
| 13220 | dxz : 0.000043
|
|---|
| 13221 | dyz : 0.120185
|
|---|
| 13222 | dx2y2 : 0.068331
|
|---|
| 13223 | dxy : 0.100763
|
|---|
| 13224 | 3 N s : 2.674791 s : 2.674791
|
|---|
| 13225 | pz : 0.945757 p : 2.990003
|
|---|
| 13226 | px : 1.078819
|
|---|
| 13227 | py : 0.965426
|
|---|
| 13228 | dz2 : 0.052847 d : 0.424643
|
|---|
| 13229 | dxz : 0.084503
|
|---|
| 13230 | dyz : 0.096216
|
|---|
| 13231 | dx2y2 : 0.093021
|
|---|
| 13232 | dxy : 0.098056
|
|---|
| 13233 | f0 : 0.014763 f : 0.120734
|
|---|
| 13234 | f+1 : 0.013878
|
|---|
| 13235 | f-1 : 0.009713
|
|---|
| 13236 | f+2 : 0.021585
|
|---|
| 13237 | f-2 : 0.012027
|
|---|
| 13238 | f+3 : 0.030432
|
|---|
| 13239 | f-3 : 0.018336
|
|---|
| 13240 | 4 H s : 0.606272 s : 0.606272
|
|---|
| 13241 | pz : 0.157347 p : 0.420856
|
|---|
| 13242 | px : 0.153155
|
|---|
| 13243 | py : 0.110354
|
|---|
| 13244 | dz2 : 0.097045 d : 0.292672
|
|---|
| 13245 | dxz : 0.069781
|
|---|
| 13246 | dyz : 0.054710
|
|---|
| 13247 | dx2y2 : 0.035976
|
|---|
| 13248 | dxy : 0.035160
|
|---|
| 13249 | 5 H s : 0.606279 s : 0.606279
|
|---|
| 13250 | pz : 0.157339 p : 0.420851
|
|---|
| 13251 | px : 0.153182
|
|---|
| 13252 | py : 0.110331
|
|---|
| 13253 | dz2 : 0.097040 d : 0.292664
|
|---|
| 13254 | dxz : 0.069769
|
|---|
| 13255 | dyz : 0.054724
|
|---|
| 13256 | dx2y2 : 0.035963
|
|---|
| 13257 | dxy : 0.035168
|
|---|
| 13258 | 6 C s : 2.454017 s : 2.454017
|
|---|
| 13259 | pz : 0.781656 p : 2.220910
|
|---|
| 13260 | px : 0.772600
|
|---|
| 13261 | py : 0.666654
|
|---|
| 13262 | dz2 : 0.094673 d : 0.642848
|
|---|
| 13263 | dxz : 0.105269
|
|---|
| 13264 | dyz : 0.105058
|
|---|
| 13265 | dx2y2 : 0.126130
|
|---|
| 13266 | dxy : 0.211718
|
|---|
| 13267 | f0 : 0.027125 f : 0.247797
|
|---|
| 13268 | f+1 : 0.020343
|
|---|
| 13269 | f-1 : 0.022040
|
|---|
| 13270 | f+2 : 0.040657
|
|---|
| 13271 | f-2 : 0.019094
|
|---|
| 13272 | f+3 : 0.051686
|
|---|
| 13273 | f-3 : 0.066851
|
|---|
| 13274 | 7 H s : 0.662796 s : 0.662796
|
|---|
| 13275 | pz : 0.086421 p : 0.299319
|
|---|
| 13276 | px : 0.127640
|
|---|
| 13277 | py : 0.085259
|
|---|
| 13278 | dz2 : 0.014918 d : 0.213268
|
|---|
| 13279 | dxz : 0.069620
|
|---|
| 13280 | dyz : 0.018459
|
|---|
| 13281 | dx2y2 : 0.072344
|
|---|
| 13282 | dxy : 0.037927
|
|---|
| 13283 | 8 H s : 0.652110 s : 0.652110
|
|---|
| 13284 | pz : 0.130233 p : 0.306933
|
|---|
| 13285 | px : 0.106650
|
|---|
| 13286 | py : 0.070050
|
|---|
| 13287 | dz2 : 0.078994 d : 0.225137
|
|---|
| 13288 | dxz : 0.049256
|
|---|
| 13289 | dyz : 0.036401
|
|---|
| 13290 | dx2y2 : 0.028345
|
|---|
| 13291 | dxy : 0.032141
|
|---|
| 13292 | 9 H s : 0.652114 s : 0.652114
|
|---|
| 13293 | pz : 0.130232 p : 0.306926
|
|---|
| 13294 | px : 0.106634
|
|---|
| 13295 | py : 0.070060
|
|---|
| 13296 | dz2 : 0.078991 d : 0.225134
|
|---|
| 13297 | dxz : 0.049275
|
|---|
| 13298 | dyz : 0.036380
|
|---|
| 13299 | dx2y2 : 0.028364
|
|---|
| 13300 | dxy : 0.032124
|
|---|
| 13301 |
|
|---|
| 13302 | ---------------------------------
|
|---|
| 13303 | LOEWDIN BOND ORDERS (THRESH 0.050000)
|
|---|
| 13304 | ---------------------------------
|
|---|
| 13305 | B( 0-S , 1-H ) : 1.7574 B( 0-S , 2-H ) : 1.8461 B( 0-S , 3-N ) : 0.0976
|
|---|
| 13306 | B( 0-S , 6-C ) : 0.0598 B( 1-H , 2-H ) : 0.5018 B( 1-H , 3-N ) : 0.1812
|
|---|
| 13307 | B( 1-H , 6-C ) : 0.0716 B( 3-N , 4-H ) : 1.1908 B( 3-N , 5-H ) : 1.1908
|
|---|
| 13308 | B( 3-N , 6-C ) : 1.3894 B( 3-N , 7-H ) : 0.2537 B( 3-N , 8-H ) : 0.2682
|
|---|
| 13309 | B( 3-N , 9-H ) : 0.2682 B( 4-H , 5-H ) : 0.3663 B( 4-H , 6-C ) : 0.3338
|
|---|
| 13310 | B( 4-H , 8-H ) : 0.0546 B( 5-H , 6-C ) : 0.3338 B( 5-H , 9-H ) : 0.0546
|
|---|
| 13311 | B( 6-C , 7-H ) : 0.9008 B( 6-C , 8-H ) : 0.8926 B( 6-C , 9-H ) : 0.8926
|
|---|
| 13312 | B( 7-H , 8-H ) : 0.2783 B( 7-H , 9-H ) : 0.2783 B( 8-H , 9-H ) : 0.2796
|
|---|
| 13313 |
|
|---|
| 13314 |
|
|---|
| 13315 | ------------------------------------------
|
|---|
| 13316 | LOEWDIN REDUCED ORBITAL POPULATIONS PER MO
|
|---|
| 13317 | -------------------------------------------
|
|---|
| 13318 | THRESHOLD FOR PRINTING IS 0.1%
|
|---|
| 13319 | 0 1 2 3 4 5
|
|---|
| 13320 | -91.93802 -15.55661 -11.25326 -8.94033 -6.62179 -6.62096
|
|---|
| 13321 | 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|---|
| 13322 | -------- -------- -------- -------- -------- --------
|
|---|
| 13323 | 0 S s 99.9 0.0 0.0 93.1 0.0 0.1
|
|---|
| 13324 | 0 S px 0.0 0.0 0.0 0.1 32.8 65.9
|
|---|
| 13325 | 0 S py 0.0 0.0 0.0 0.0 65.7 32.9
|
|---|
| 13326 | 1 H s 0.0 0.0 0.0 0.3 0.1 0.1
|
|---|
| 13327 | 1 H px 0.0 0.0 0.0 1.2 0.2 0.3
|
|---|
| 13328 | 1 H dz2 0.0 0.0 0.0 0.5 0.0 0.0
|
|---|
| 13329 | 1 H dx2y2 0.0 0.0 0.0 1.4 0.0 0.1
|
|---|
| 13330 | 1 H dxy 0.0 0.0 0.0 0.0 0.2 0.1
|
|---|
| 13331 | 2 H s 0.0 0.0 0.0 0.3 0.2 0.0
|
|---|
| 13332 | 2 H py 0.0 0.0 0.0 1.3 0.4 0.1
|
|---|
| 13333 | 2 H dz2 0.0 0.0 0.0 0.5 0.0 0.0
|
|---|
| 13334 | 2 H dx2y2 0.0 0.0 0.0 1.3 0.1 0.0
|
|---|
| 13335 | 2 H dxy 0.0 0.0 0.0 0.0 0.1 0.2
|
|---|
| 13336 | 3 N s 0.0 95.7 0.0 0.0 0.0 0.0
|
|---|
| 13337 | 3 N py 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 13338 | 3 N dz2 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 13339 | 3 N dx2y2 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 13340 | 3 N f-1 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 13341 | 3 N f+3 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 13342 | 3 N f-3 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 13343 | 4 H s 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 13344 | 4 H pz 0.0 0.5 0.0 0.0 0.0 0.0
|
|---|
| 13345 | 4 H px 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 13346 | 4 H dz2 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 13347 | 4 H dxz 0.0 0.4 0.0 0.0 0.0 0.0
|
|---|
| 13348 | 5 H s 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 13349 | 5 H pz 0.0 0.5 0.0 0.0 0.0 0.0
|
|---|
| 13350 | 5 H px 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 13351 | 5 H dz2 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 13352 | 5 H dxz 0.0 0.4 0.0 0.0 0.0 0.0
|
|---|
| 13353 | 6 C s 0.0 0.0 93.7 0.0 0.0 0.0
|
|---|
| 13354 | 6 C py 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 13355 | 6 C dx2y2 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 13356 | 6 C f-1 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 13357 | 6 C f+3 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 13358 | 6 C f-3 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 13359 | 7 H s 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 13360 | 7 H px 0.0 0.0 0.5 0.0 0.0 0.0
|
|---|
| 13361 | 7 H py 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 13362 | 7 H dz2 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 13363 | 7 H dxy 0.0 0.0 0.5 0.0 0.0 0.0
|
|---|
| 13364 | 8 H s 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 13365 | 8 H pz 0.0 0.0 0.5 0.0 0.0 0.0
|
|---|
| 13366 | 8 H px 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 13367 | 8 H dz2 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 13368 | 8 H dxz 0.0 0.0 0.4 0.0 0.0 0.0
|
|---|
| 13369 | 9 H s 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 13370 | 9 H pz 0.0 0.0 0.5 0.0 0.0 0.0
|
|---|
| 13371 | 9 H px 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 13372 | 9 H dz2 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 13373 | 9 H dxz 0.0 0.0 0.4 0.0 0.0 0.0
|
|---|
| 13374 |
|
|---|
| 13375 | 6 7 8 9 10 11
|
|---|
| 13376 | -6.61986 -1.18392 -0.95467 -0.90786 -0.67587 -0.62264
|
|---|
| 13377 | 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|---|
| 13378 | -------- -------- -------- -------- -------- --------
|
|---|
| 13379 | 0 S s 0.0 0.0 48.2 0.0 0.0 0.2
|
|---|
| 13380 | 0 S pz 99.1 0.0 0.0 0.0 0.0 0.0
|
|---|
| 13381 | 0 S px 0.0 0.3 0.4 0.0 0.0 2.6
|
|---|
| 13382 | 0 S py 0.0 0.0 0.7 0.1 0.0 1.2
|
|---|
| 13383 | 0 S dz2 0.0 0.0 0.4 0.0 0.0 0.0
|
|---|
| 13384 | 0 S dx2y2 0.0 0.0 0.0 0.0 0.0 0.7
|
|---|
| 13385 | 0 S f+3 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 13386 | 0 S f-3 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 13387 | 1 H s 0.0 0.4 12.5 0.0 0.0 1.9
|
|---|
| 13388 | 1 H pz 0.1 0.0 0.0 0.0 0.1 0.0
|
|---|
| 13389 | 1 H px 0.0 0.7 8.7 0.0 0.0 0.5
|
|---|
| 13390 | 1 H py 0.0 0.2 0.1 0.2 0.0 0.6
|
|---|
| 13391 | 1 H dz2 0.0 0.1 0.6 0.0 0.0 0.0
|
|---|
| 13392 | 1 H dxz 0.4 0.0 0.0 0.0 0.1 0.0
|
|---|
| 13393 | 1 H dx2y2 0.0 0.1 1.3 0.1 0.0 0.0
|
|---|
| 13394 | 1 H dxy 0.0 0.1 0.1 0.0 0.0 0.0
|
|---|
| 13395 | 2 H s 0.0 0.0 14.3 0.0 0.0 1.4
|
|---|
| 13396 | 2 H pz 0.1 0.0 0.0 0.0 0.0 0.0
|
|---|
| 13397 | 2 H px 0.0 0.0 0.1 0.0 0.0 0.3
|
|---|
| 13398 | 2 H py 0.0 0.0 7.7 0.0 0.0 0.1
|
|---|
| 13399 | 2 H dz2 0.0 0.0 0.5 0.0 0.0 0.0
|
|---|
| 13400 | 2 H dyz 0.3 0.0 0.0 0.0 0.0 0.0
|
|---|
| 13401 | 2 H dx2y2 0.0 0.0 1.1 0.0 0.0 0.0
|
|---|
| 13402 | 2 H dxy 0.0 0.0 0.1 0.0 0.0 0.2
|
|---|
| 13403 | 3 N s 0.0 30.0 0.1 4.4 0.0 0.6
|
|---|
| 13404 | 3 N pz 0.0 0.0 0.0 0.0 38.2 0.0
|
|---|
| 13405 | 3 N px 0.0 0.4 0.8 2.8 0.0 18.6
|
|---|
| 13406 | 3 N py 0.0 0.8 0.0 8.7 0.0 2.4
|
|---|
| 13407 | 3 N dz2 0.0 0.0 0.1 1.3 0.0 0.3
|
|---|
| 13408 | 3 N dxz 0.0 0.0 0.0 0.0 1.4 0.0
|
|---|
| 13409 | 3 N dyz 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 13410 | 3 N dx2y2 0.0 0.2 0.1 1.9 0.0 0.5
|
|---|
| 13411 | 3 N dxy 0.0 0.3 0.0 0.3 0.0 0.5
|
|---|
| 13412 | 3 N f+1 0.0 0.2 0.0 0.1 0.0 0.0
|
|---|
| 13413 | 3 N f-1 0.0 0.1 0.0 0.0 0.0 0.1
|
|---|
| 13414 | 3 N f-2 0.0 0.0 0.0 0.0 0.4 0.0
|
|---|
| 13415 | 3 N f+3 0.0 0.0 0.0 0.1 0.0 0.3
|
|---|
| 13416 | 3 N f-3 0.0 0.1 0.0 0.1 0.0 0.1
|
|---|
| 13417 | 4 H s 0.0 8.3 0.1 3.3 10.1 2.0
|
|---|
| 13418 | 4 H pz 0.0 4.1 0.0 1.1 1.3 0.3
|
|---|
| 13419 | 4 H px 0.0 1.4 0.0 0.1 1.0 1.3
|
|---|
| 13420 | 4 H py 0.0 0.7 0.0 0.9 0.2 0.0
|
|---|
| 13421 | 4 H dz2 0.0 0.5 0.0 0.8 1.9 0.5
|
|---|
| 13422 | 4 H dxz 0.0 0.8 0.0 0.1 0.2 0.5
|
|---|
| 13423 | 4 H dyz 0.0 0.4 0.0 0.1 0.0 0.0
|
|---|
| 13424 | 4 H dx2y2 0.0 0.0 0.0 0.1 0.1 0.4
|
|---|
| 13425 | 4 H dxy 0.0 0.3 0.0 0.2 0.1 0.2
|
|---|
| 13426 | 5 H s 0.0 8.3 0.1 3.3 10.1 2.0
|
|---|
| 13427 | 5 H pz 0.0 4.1 0.0 1.1 1.3 0.3
|
|---|
| 13428 | 5 H px 0.0 1.4 0.0 0.1 1.0 1.3
|
|---|
| 13429 | 5 H py 0.0 0.7 0.0 0.9 0.2 0.0
|
|---|
| 13430 | 5 H dz2 0.0 0.5 0.0 0.8 1.9 0.5
|
|---|
| 13431 | 5 H dxz 0.0 0.8 0.0 0.1 0.2 0.5
|
|---|
| 13432 | 5 H dyz 0.0 0.4 0.0 0.1 0.0 0.0
|
|---|
| 13433 | 5 H dx2y2 0.0 0.0 0.0 0.1 0.1 0.4
|
|---|
| 13434 | 5 H dxy 0.0 0.3 0.0 0.2 0.1 0.2
|
|---|
| 13435 | 6 C s 0.0 8.3 0.0 19.8 0.0 0.2
|
|---|
| 13436 | 6 C pz 0.0 0.0 0.0 0.0 12.5 0.0
|
|---|
| 13437 | 6 C px 0.0 0.4 0.4 0.6 0.0 12.8
|
|---|
| 13438 | 6 C py 0.0 4.3 0.2 3.6 0.0 12.9
|
|---|
| 13439 | 6 C dz2 0.0 0.7 0.1 0.5 0.0 0.2
|
|---|
| 13440 | 6 C dxz 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 13441 | 6 C dyz 0.0 0.0 0.0 0.0 1.8 0.0
|
|---|
| 13442 | 6 C dx2y2 0.0 1.7 0.0 0.9 0.0 0.9
|
|---|
| 13443 | 6 C dxy 0.0 0.9 0.3 0.8 0.0 0.5
|
|---|
| 13444 | 6 C f0 0.0 0.0 0.0 0.0 0.7 0.0
|
|---|
| 13445 | 6 C f+1 0.0 0.1 0.0 0.3 0.0 0.1
|
|---|
| 13446 | 6 C f-1 0.0 0.4 0.0 0.0 0.0 0.3
|
|---|
| 13447 | 6 C f+2 0.0 0.0 0.0 0.0 0.6 0.0
|
|---|
| 13448 | 6 C f-2 0.0 0.0 0.0 0.0 0.9 0.0
|
|---|
| 13449 | 6 C f+3 0.0 0.7 0.0 0.1 0.0 0.6
|
|---|
| 13450 | 6 C f-3 0.0 0.5 0.0 0.1 0.0 0.0
|
|---|
| 13451 | 7 H s 0.0 1.7 0.0 7.7 0.0 13.8
|
|---|
| 13452 | 7 H pz 0.0 0.0 0.0 0.0 1.5 0.0
|
|---|
| 13453 | 7 H px 0.0 0.5 0.0 3.4 0.0 0.4
|
|---|
| 13454 | 7 H py 0.0 1.9 0.0 0.3 0.0 0.2
|
|---|
| 13455 | 7 H dz2 0.0 0.3 0.0 0.1 0.0 0.1
|
|---|
| 13456 | 7 H dxz 0.0 0.0 0.0 0.0 0.7 0.0
|
|---|
| 13457 | 7 H dyz 0.0 0.0 0.0 0.0 0.6 0.0
|
|---|
| 13458 | 7 H dx2y2 0.0 0.3 0.0 0.7 0.0 0.0
|
|---|
| 13459 | 7 H dxy 0.0 0.3 0.0 0.6 0.0 0.3
|
|---|
| 13460 | 8 H s 0.0 1.7 0.1 8.3 3.1 0.3
|
|---|
| 13461 | 8 H pz 0.0 0.8 0.0 2.8 0.4 0.1
|
|---|
| 13462 | 8 H px 0.0 0.8 0.0 0.8 0.4 1.4
|
|---|
| 13463 | 8 H py 0.0 0.8 0.0 0.1 0.3 1.7
|
|---|
| 13464 | 8 H dz2 0.0 0.0 0.0 0.6 0.7 0.1
|
|---|
| 13465 | 8 H dxz 0.0 0.3 0.0 0.5 0.0 0.4
|
|---|
| 13466 | 8 H dyz 0.0 0.3 0.0 0.0 0.0 1.0
|
|---|
| 13467 | 8 H dx2y2 0.0 0.0 0.0 0.2 0.0 1.0
|
|---|
| 13468 | 8 H dxy 0.0 0.3 0.0 0.0 0.1 0.4
|
|---|
| 13469 | 9 H s 0.0 1.7 0.1 8.3 3.1 0.3
|
|---|
| 13470 | 9 H pz 0.0 0.8 0.0 2.8 0.4 0.1
|
|---|
| 13471 | 9 H px 0.0 0.8 0.0 0.8 0.4 1.4
|
|---|
| 13472 | 9 H py 0.0 0.8 0.0 0.1 0.2 1.7
|
|---|
| 13473 | 9 H dz2 0.0 0.0 0.0 0.6 0.7 0.1
|
|---|
| 13474 | 9 H dxz 0.0 0.3 0.0 0.5 0.0 0.4
|
|---|
| 13475 | 9 H dyz 0.0 0.3 0.0 0.0 0.0 1.0
|
|---|
| 13476 | 9 H dx2y2 0.0 0.0 0.0 0.2 0.0 1.0
|
|---|
| 13477 | 9 H dxy 0.0 0.3 0.0 0.0 0.1 0.4
|
|---|
| 13478 |
|
|---|
| 13479 | 12 13 14 15 16 17
|
|---|
| 13480 | -0.57452 -0.55394 -0.52953 -0.48061 -0.40420 -0.36173
|
|---|
| 13481 | 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|---|
| 13482 | -------- -------- -------- -------- -------- --------
|
|---|
| 13483 | 0 S s 0.0 0.1 0.0 8.3 0.4 0.0
|
|---|
| 13484 | 0 S pz 0.0 0.0 0.0 0.0 0.0 69.5
|
|---|
| 13485 | 0 S px 6.7 12.1 0.0 24.5 6.6 0.0
|
|---|
| 13486 | 0 S py 5.8 14.7 0.0 29.1 0.6 0.0
|
|---|
| 13487 | 0 S dz2 0.0 0.1 0.0 1.1 0.0 0.0
|
|---|
| 13488 | 0 S dxz 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 13489 | 0 S dyz 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 13490 | 0 S dx2y2 1.8 3.6 0.0 0.0 0.2 0.0
|
|---|
| 13491 | 0 S dxy 0.0 0.1 0.0 0.4 0.0 0.0
|
|---|
| 13492 | 0 S f-1 0.0 0.1 0.0 0.1 0.0 0.0
|
|---|
| 13493 | 0 S f+3 0.1 0.1 0.0 0.2 0.0 0.0
|
|---|
| 13494 | 0 S f-3 0.1 0.3 0.0 0.2 0.0 0.0
|
|---|
| 13495 | 1 H s 4.6 8.8 0.0 6.0 1.3 0.0
|
|---|
| 13496 | 1 H pz 0.0 0.0 0.0 0.0 0.0 8.3
|
|---|
| 13497 | 1 H px 0.5 0.9 0.0 1.5 1.8 0.0
|
|---|
| 13498 | 1 H py 0.7 1.1 0.0 3.0 0.1 0.0
|
|---|
| 13499 | 1 H dz2 0.0 0.2 0.0 0.0 0.4 0.0
|
|---|
| 13500 | 1 H dxz 0.0 0.0 0.0 0.0 0.0 6.4
|
|---|
| 13501 | 1 H dx2y2 0.0 0.0 0.0 0.3 1.3 0.0
|
|---|
| 13502 | 1 H dxy 0.9 1.9 0.0 2.8 0.0 0.0
|
|---|
| 13503 | 2 H s 5.0 11.8 0.0 6.9 0.1 0.0
|
|---|
| 13504 | 2 H pz 0.0 0.0 0.0 0.0 0.0 9.0
|
|---|
| 13505 | 2 H px 0.7 1.4 0.0 2.6 0.7 0.0
|
|---|
| 13506 | 2 H py 0.2 0.5 0.0 1.6 0.1 0.0
|
|---|
| 13507 | 2 H dyz 0.0 0.0 0.0 0.0 0.0 5.7
|
|---|
| 13508 | 2 H dx2y2 0.0 0.1 0.0 0.8 0.0 0.0
|
|---|
| 13509 | 2 H dxy 0.6 1.2 0.0 2.1 0.6 0.0
|
|---|
| 13510 | 3 N s 0.5 0.1 0.0 0.1 2.2 0.0
|
|---|
| 13511 | 3 N pz 0.0 0.0 9.0 0.0 0.0 0.1
|
|---|
| 13512 | 3 N px 1.2 0.0 0.0 1.6 28.5 0.0
|
|---|
| 13513 | 3 N py 20.4 3.2 0.0 0.8 11.6 0.0
|
|---|
| 13514 | 3 N dz2 0.4 0.3 0.0 0.1 0.1 0.0
|
|---|
| 13515 | 3 N dxz 0.0 0.0 2.8 0.0 0.0 0.1
|
|---|
| 13516 | 3 N dyz 0.0 0.0 4.7 0.0 0.0 0.0
|
|---|
| 13517 | 3 N dx2y2 0.8 0.2 0.0 0.0 0.7 0.0
|
|---|
| 13518 | 3 N dxy 0.4 1.7 0.0 0.6 0.9 0.0
|
|---|
| 13519 | 3 N f0 0.0 0.0 0.6 0.0 0.0 0.0
|
|---|
| 13520 | 3 N f+1 0.2 0.0 0.0 0.0 0.2 0.0
|
|---|
| 13521 | 3 N f+2 0.0 0.0 1.1 0.0 0.0 0.0
|
|---|
| 13522 | 3 N f-2 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 13523 | 3 N f+3 0.0 0.6 0.0 0.0 0.2 0.0
|
|---|
| 13524 | 3 N f-3 0.1 0.3 0.0 0.1 0.0 0.0
|
|---|
| 13525 | 4 H s 1.7 0.3 3.7 0.1 0.7 0.0
|
|---|
| 13526 | 4 H pz 0.2 0.0 0.3 0.0 0.1 0.0
|
|---|
| 13527 | 4 H px 0.0 0.0 0.2 0.2 3.1 0.0
|
|---|
| 13528 | 4 H py 1.7 0.4 0.1 0.1 1.2 0.0
|
|---|
| 13529 | 4 H dz2 0.3 0.1 0.2 0.0 0.4 0.0
|
|---|
| 13530 | 4 H dxz 0.0 0.0 0.1 0.1 1.3 0.0
|
|---|
| 13531 | 4 H dyz 1.1 0.3 0.0 0.0 0.6 0.0
|
|---|
| 13532 | 4 H dx2y2 0.2 0.1 0.1 0.0 0.8 0.0
|
|---|
| 13533 | 4 H dxy 0.5 0.0 0.1 0.0 0.2 0.0
|
|---|
| 13534 | 5 H s 1.7 0.3 3.7 0.1 0.7 0.0
|
|---|
| 13535 | 5 H pz 0.2 0.0 0.3 0.0 0.1 0.0
|
|---|
| 13536 | 5 H px 0.0 0.0 0.2 0.2 3.1 0.0
|
|---|
| 13537 | 5 H py 1.7 0.4 0.1 0.1 1.2 0.0
|
|---|
| 13538 | 5 H dz2 0.3 0.1 0.2 0.0 0.4 0.0
|
|---|
| 13539 | 5 H dxz 0.0 0.0 0.1 0.1 1.3 0.0
|
|---|
| 13540 | 5 H dyz 1.2 0.3 0.0 0.0 0.6 0.0
|
|---|
| 13541 | 5 H dx2y2 0.2 0.1 0.1 0.0 0.8 0.0
|
|---|
| 13542 | 5 H dxy 0.5 0.0 0.1 0.0 0.2 0.0
|
|---|
| 13543 | 6 C s 0.5 0.0 0.0 0.0 0.1 0.0
|
|---|
| 13544 | 6 C pz 0.0 0.0 26.5 0.0 0.0 0.1
|
|---|
| 13545 | 6 C px 8.1 13.0 0.0 0.8 2.5 0.0
|
|---|
| 13546 | 6 C py 10.0 0.2 0.0 0.3 1.7 0.0
|
|---|
| 13547 | 6 C dz2 0.9 1.2 0.0 0.1 0.9 0.0
|
|---|
| 13548 | 6 C dxz 0.0 0.0 5.0 0.0 0.0 0.1
|
|---|
| 13549 | 6 C dyz 0.0 0.0 3.4 0.0 0.0 0.0
|
|---|
| 13550 | 6 C dx2y2 0.7 0.1 0.0 0.2 1.5 0.0
|
|---|
| 13551 | 6 C dxy 0.0 1.6 0.0 0.7 5.7 0.0
|
|---|
| 13552 | 6 C f0 0.0 0.0 0.6 0.0 0.0 0.0
|
|---|
| 13553 | 6 C f+1 0.2 0.1 0.0 0.0 0.1 0.0
|
|---|
| 13554 | 6 C f+2 0.0 0.0 1.4 0.0 0.0 0.0
|
|---|
| 13555 | 6 C f+3 0.1 0.0 0.0 0.1 0.9 0.0
|
|---|
| 13556 | 6 C f-3 0.1 0.0 0.0 0.1 2.4 0.0
|
|---|
| 13557 | 7 H s 0.2 4.0 0.0 0.9 4.7 0.0
|
|---|
| 13558 | 7 H pz 0.0 0.0 2.8 0.0 0.0 0.0
|
|---|
| 13559 | 7 H px 0.8 0.6 0.0 0.0 0.1 0.0
|
|---|
| 13560 | 7 H py 0.7 0.3 0.0 0.0 0.5 0.0
|
|---|
| 13561 | 7 H dxz 0.0 0.0 2.7 0.0 0.0 0.0
|
|---|
| 13562 | 7 H dyz 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 13563 | 7 H dx2y2 1.7 0.8 0.0 0.0 0.1 0.0
|
|---|
| 13564 | 8 H s 3.5 2.9 11.7 0.1 0.7 0.0
|
|---|
| 13565 | 8 H pz 0.4 0.3 1.1 0.0 0.0 0.0
|
|---|
| 13566 | 8 H px 0.4 0.5 0.5 0.1 0.3 0.0
|
|---|
| 13567 | 8 H py 0.4 0.0 0.0 0.0 0.0 0.0
|
|---|
| 13568 | 8 H dz2 0.5 0.7 1.0 0.0 0.2 0.0
|
|---|
| 13569 | 8 H dxz 0.2 0.3 0.1 0.0 0.1 0.0
|
|---|
| 13570 | 8 H dyz 0.4 0.0 0.0 0.0 0.0 0.0
|
|---|
| 13571 | 8 H dx2y2 0.0 0.1 0.1 0.0 0.0 0.0
|
|---|
| 13572 | 8 H dxy 0.4 0.0 0.0 0.0 0.2 0.0
|
|---|
| 13573 | 9 H s 3.5 2.9 11.8 0.1 0.7 0.0
|
|---|
| 13574 | 9 H pz 0.4 0.3 1.1 0.0 0.0 0.0
|
|---|
| 13575 | 9 H px 0.4 0.5 0.5 0.1 0.3 0.0
|
|---|
| 13576 | 9 H py 0.4 0.0 0.0 0.0 0.0 0.0
|
|---|
| 13577 | 9 H dz2 0.5 0.7 1.0 0.0 0.2 0.0
|
|---|
| 13578 | 9 H dxz 0.2 0.3 0.1 0.0 0.1 0.0
|
|---|
| 13579 | 9 H dyz 0.4 0.0 0.0 0.0 0.0 0.0
|
|---|
| 13580 | 9 H dx2y2 0.0 0.1 0.1 0.0 0.0 0.0
|
|---|
| 13581 | 9 H dxy 0.4 0.0 0.0 0.0 0.2 0.0
|
|---|
| 13582 |
|
|---|
| 13583 | 18 19 20 21 22 23
|
|---|
| 13584 | 0.02537 0.03835 0.04299 0.04427 0.05758 0.06786
|
|---|
| 13585 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 13586 | -------- -------- -------- -------- -------- --------
|
|---|
| 13587 | 0 S s 0.3 0.3 0.0 0.8 0.1 0.0
|
|---|
| 13588 | 0 S pz 0.0 0.0 4.0 0.0 0.0 2.5
|
|---|
| 13589 | 0 S px 0.1 0.0 0.0 4.4 1.6 0.0
|
|---|
| 13590 | 0 S py 0.2 2.8 0.0 0.1 7.6 0.0
|
|---|
| 13591 | 0 S dz2 0.0 0.1 0.0 0.0 0.3 0.0
|
|---|
| 13592 | 0 S dyz 0.0 0.0 0.0 0.0 0.0 0.7
|
|---|
| 13593 | 0 S dx2y2 0.0 0.0 0.0 0.2 0.1 0.0
|
|---|
| 13594 | 1 H s 1.4 2.4 0.0 4.5 3.6 0.0
|
|---|
| 13595 | 1 H pz 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 13596 | 2 H s 6.1 23.2 0.0 30.5 22.8 0.0
|
|---|
| 13597 | 2 H pz 0.0 0.0 0.0 0.0 0.0 0.6
|
|---|
| 13598 | 2 H px 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 13599 | 2 H py 0.3 0.7 0.0 1.7 0.7 0.0
|
|---|
| 13600 | 3 N s 0.4 0.3 0.0 0.1 0.0 0.0
|
|---|
| 13601 | 3 N pz 0.0 0.0 5.9 0.0 0.0 6.5
|
|---|
| 13602 | 3 N px 1.7 0.3 0.0 2.5 0.1 0.0
|
|---|
| 13603 | 3 N py 0.2 2.0 0.0 0.3 0.3 0.0
|
|---|
| 13604 | 4 H s 24.8 6.4 22.1 7.1 3.4 15.8
|
|---|
| 13605 | 4 H pz 0.5 0.1 0.5 0.0 0.5 0.6
|
|---|
| 13606 | 4 H px 0.4 0.0 0.4 0.3 0.0 0.9
|
|---|
| 13607 | 4 H py 0.1 0.1 0.2 0.1 0.0 0.0
|
|---|
| 13608 | 5 H s 24.8 6.4 22.2 7.1 3.4 15.8
|
|---|
| 13609 | 5 H pz 0.5 0.1 0.5 0.0 0.5 0.6
|
|---|
| 13610 | 5 H px 0.4 0.0 0.4 0.3 0.0 0.9
|
|---|
| 13611 | 5 H py 0.1 0.1 0.2 0.1 0.0 0.0
|
|---|
| 13612 | 6 C s 1.0 0.2 0.0 0.1 0.3 0.0
|
|---|
| 13613 | 6 C pz 0.0 0.0 19.4 0.0 0.0 5.9
|
|---|
| 13614 | 6 C px 2.4 1.1 0.0 7.2 7.4 0.0
|
|---|
| 13615 | 6 C py 0.6 7.7 0.0 3.1 0.3 0.0
|
|---|
| 13616 | 6 C dz2 0.0 0.0 0.0 0.0 0.3 0.0
|
|---|
| 13617 | 6 C dxz 0.0 0.0 0.0 0.0 0.0 0.5
|
|---|
| 13618 | 6 C dyz 0.0 0.0 0.1 0.0 0.0 0.1
|
|---|
| 13619 | 7 H s 22.1 34.6 0.0 0.3 19.1 0.0
|
|---|
| 13620 | 7 H pz 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 13621 | 7 H px 0.2 0.3 0.0 0.0 0.5 0.0
|
|---|
| 13622 | 7 H py 0.0 0.3 0.0 0.0 0.3 0.0
|
|---|
| 13623 | 8 H s 5.3 4.8 11.6 13.9 12.2 22.1
|
|---|
| 13624 | 8 H pz 0.1 0.1 0.0 0.2 0.4 0.9
|
|---|
| 13625 | 8 H px 0.1 0.0 0.0 0.0 0.2 0.4
|
|---|
| 13626 | 8 H py 0.0 0.0 0.0 0.1 0.1 0.5
|
|---|
| 13627 | 9 H s 5.3 4.9 11.6 14.0 12.2 22.1
|
|---|
| 13628 | 9 H pz 0.1 0.1 0.0 0.2 0.4 0.9
|
|---|
| 13629 | 9 H px 0.1 0.0 0.0 0.0 0.2 0.4
|
|---|
| 13630 | 9 H py 0.0 0.0 0.0 0.1 0.1 0.5
|
|---|
| 13631 |
|
|---|
| 13632 | 24 25 26 27 28 29
|
|---|
| 13633 | 0.08946 0.09541 0.10276 0.11141 0.12957 0.13577
|
|---|
| 13634 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 13635 | -------- -------- -------- -------- -------- --------
|
|---|
| 13636 | 0 S s 2.4 0.0 0.1 0.0 4.2 1.2
|
|---|
| 13637 | 0 S pz 0.0 0.0 0.0 59.6 0.0 0.0
|
|---|
| 13638 | 0 S px 5.6 20.8 47.3 0.0 0.9 3.5
|
|---|
| 13639 | 0 S py 3.2 0.5 10.2 0.0 20.2 23.2
|
|---|
| 13640 | 0 S dz2 0.9 0.2 1.4 0.0 1.0 0.8
|
|---|
| 13641 | 0 S dyz 0.0 0.0 0.0 0.3 0.0 0.0
|
|---|
| 13642 | 0 S dx2y2 1.0 1.4 1.7 0.0 4.1 6.3
|
|---|
| 13643 | 0 S dxy 0.2 1.0 0.0 0.0 0.2 0.7
|
|---|
| 13644 | 0 S f-1 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 13645 | 1 H s 49.9 14.5 0.7 0.0 0.5 0.9
|
|---|
| 13646 | 1 H pz 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 13647 | 1 H px 0.2 0.1 0.0 0.0 0.4 0.6
|
|---|
| 13648 | 1 H py 0.3 0.0 0.0 0.0 0.1 0.5
|
|---|
| 13649 | 1 H dxz 0.0 0.0 0.0 0.4 0.0 0.0
|
|---|
| 13650 | 1 H dx2y2 0.1 0.0 0.0 0.0 0.2 0.1
|
|---|
| 13651 | 2 H s 1.2 0.0 0.6 0.0 1.9 2.7
|
|---|
| 13652 | 2 H pz 0.0 0.0 0.0 0.9 0.0 0.0
|
|---|
| 13653 | 2 H px 0.7 2.8 0.2 0.0 0.1 0.9
|
|---|
| 13654 | 2 H py 0.6 0.2 1.0 0.0 1.6 0.0
|
|---|
| 13655 | 2 H dyz 0.0 0.0 0.0 0.5 0.0 0.0
|
|---|
| 13656 | 2 H dx2y2 0.1 0.0 0.1 0.0 0.0 0.1
|
|---|
| 13657 | 2 H dxy 0.0 0.1 0.1 0.0 0.0 0.0
|
|---|
| 13658 | 3 N s 0.2 0.1 0.2 0.0 4.7 6.5
|
|---|
| 13659 | 3 N pz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 13660 | 3 N px 3.1 0.6 0.2 0.0 17.2 0.2
|
|---|
| 13661 | 3 N py 1.0 10.1 1.9 0.0 0.1 14.1
|
|---|
| 13662 | 3 N dz2 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 13663 | 3 N dxz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 13664 | 3 N dx2y2 0.0 0.1 0.0 0.0 0.2 0.0
|
|---|
| 13665 | 4 H s 0.8 0.1 1.5 0.3 0.9 1.2
|
|---|
| 13666 | 4 H pz 0.1 0.7 0.7 0.0 0.4 0.7
|
|---|
| 13667 | 4 H px 0.2 0.2 0.1 0.4 3.0 0.4
|
|---|
| 13668 | 4 H py 0.0 0.3 0.1 0.8 0.0 1.4
|
|---|
| 13669 | 4 H dz2 0.0 0.0 0.0 0.0 0.2 0.1
|
|---|
| 13670 | 4 H dx2y2 0.0 0.1 0.0 0.0 0.1 0.1
|
|---|
| 13671 | 5 H s 0.8 0.1 1.5 0.3 0.9 1.2
|
|---|
| 13672 | 5 H pz 0.1 0.7 0.7 0.0 0.4 0.7
|
|---|
| 13673 | 5 H px 0.2 0.2 0.1 0.4 3.0 0.4
|
|---|
| 13674 | 5 H py 0.0 0.3 0.1 0.8 0.0 1.4
|
|---|
| 13675 | 5 H dz2 0.0 0.0 0.0 0.0 0.2 0.1
|
|---|
| 13676 | 5 H dx2y2 0.0 0.1 0.0 0.0 0.1 0.1
|
|---|
| 13677 | 6 C s 0.2 1.0 2.5 0.0 16.8 14.3
|
|---|
| 13678 | 6 C pz 0.0 0.0 0.0 25.2 0.0 0.0
|
|---|
| 13679 | 6 C px 3.6 5.5 5.0 0.0 0.1 0.8
|
|---|
| 13680 | 6 C py 13.2 22.9 9.1 0.0 0.5 4.1
|
|---|
| 13681 | 6 C dz2 0.2 1.8 2.0 0.0 0.4 0.4
|
|---|
| 13682 | 6 C dxz 0.0 0.0 0.0 1.5 0.0 0.0
|
|---|
| 13683 | 6 C dyz 0.0 0.0 0.0 1.2 0.0 0.0
|
|---|
| 13684 | 6 C dx2y2 0.4 0.7 0.7 0.0 1.6 0.8
|
|---|
| 13685 | 6 C dxy 0.0 0.2 0.2 0.0 0.2 0.0
|
|---|
| 13686 | 7 H s 3.6 1.2 0.0 0.0 0.7 1.3
|
|---|
| 13687 | 7 H pz 0.0 0.0 0.0 4.3 0.0 0.0
|
|---|
| 13688 | 7 H px 1.8 0.1 0.9 0.0 4.8 0.1
|
|---|
| 13689 | 7 H py 0.0 2.2 0.1 0.0 0.1 1.1
|
|---|
| 13690 | 7 H dxz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 13691 | 8 H s 1.1 2.6 2.2 0.3 1.0 1.1
|
|---|
| 13692 | 8 H pz 0.1 0.9 1.5 0.2 0.1 0.4
|
|---|
| 13693 | 8 H px 0.1 0.1 0.2 0.4 2.0 1.0
|
|---|
| 13694 | 8 H py 0.5 0.5 0.2 0.2 0.3 0.4
|
|---|
| 13695 | 8 H dz2 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 13696 | 8 H dxz 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 13697 | 9 H s 1.1 2.6 2.2 0.3 1.0 1.1
|
|---|
| 13698 | 9 H pz 0.1 0.9 1.5 0.2 0.1 0.4
|
|---|
| 13699 | 9 H px 0.1 0.1 0.2 0.4 2.0 1.0
|
|---|
| 13700 | 9 H py 0.5 0.5 0.2 0.2 0.3 0.4
|
|---|
| 13701 | 9 H dz2 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 13702 | 9 H dxz 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 13703 |
|
|---|
| 13704 | 30 31 32 33 34 35
|
|---|
| 13705 | 0.14212 0.14359 0.15152 0.16458 0.17074 0.18353
|
|---|
| 13706 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 13707 | -------- -------- -------- -------- -------- --------
|
|---|
| 13708 | 0 S s 0.0 0.9 16.3 0.0 7.2 3.0
|
|---|
| 13709 | 0 S pz 26.8 0.0 0.0 2.1 0.0 0.0
|
|---|
| 13710 | 0 S px 0.0 0.1 1.0 0.0 0.4 2.9
|
|---|
| 13711 | 0 S py 0.0 0.7 6.2 0.0 10.0 4.5
|
|---|
| 13712 | 0 S dz2 0.0 0.1 0.1 0.0 2.1 4.5
|
|---|
| 13713 | 0 S dxz 0.5 0.0 0.0 8.5 0.0 0.0
|
|---|
| 13714 | 0 S dx2y2 0.0 0.3 2.5 0.0 0.2 9.0
|
|---|
| 13715 | 0 S dxy 0.0 0.1 1.7 0.0 0.4 1.8
|
|---|
| 13716 | 0 S f-1 0.0 0.0 0.0 0.0 0.1 0.2
|
|---|
| 13717 | 0 S f-3 0.0 0.0 0.1 0.0 0.0 0.2
|
|---|
| 13718 | 1 H s 0.0 2.3 0.1 0.0 6.2 1.6
|
|---|
| 13719 | 1 H pz 0.3 0.0 0.0 3.4 0.0 0.0
|
|---|
| 13720 | 1 H px 0.0 0.1 0.3 0.0 0.0 0.8
|
|---|
| 13721 | 1 H py 0.0 0.5 0.5 0.0 0.1 0.6
|
|---|
| 13722 | 1 H dz2 0.0 0.0 0.2 0.0 0.0 0.4
|
|---|
| 13723 | 1 H dxz 0.3 0.0 0.0 0.0 0.0 0.0
|
|---|
| 13724 | 1 H dx2y2 0.0 0.1 0.4 0.0 0.0 0.7
|
|---|
| 13725 | 1 H dxy 0.0 0.1 0.2 0.0 0.1 0.5
|
|---|
| 13726 | 2 H s 0.0 0.4 4.5 0.0 2.9 3.9
|
|---|
| 13727 | 2 H pz 1.8 0.0 0.0 0.7 0.0 0.0
|
|---|
| 13728 | 2 H px 0.0 0.0 3.0 0.0 0.8 1.5
|
|---|
| 13729 | 2 H py 0.0 1.4 6.7 0.0 2.4 14.5
|
|---|
| 13730 | 2 H dz2 0.0 0.0 0.1 0.0 0.2 0.2
|
|---|
| 13731 | 2 H dxz 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 13732 | 2 H dyz 0.4 0.0 0.0 0.0 0.0 0.0
|
|---|
| 13733 | 2 H dx2y2 0.0 0.0 0.1 0.0 0.0 0.1
|
|---|
| 13734 | 3 N s 0.0 0.4 0.1 0.0 0.1 3.0
|
|---|
| 13735 | 3 N pz 2.4 0.0 0.0 46.3 0.0 0.0
|
|---|
| 13736 | 3 N px 0.0 3.2 6.3 0.0 12.3 5.3
|
|---|
| 13737 | 3 N py 0.0 19.7 5.9 0.0 7.3 5.6
|
|---|
| 13738 | 3 N dz2 0.0 0.2 0.4 0.0 0.3 1.3
|
|---|
| 13739 | 3 N dyz 0.1 0.0 0.0 0.6 0.0 0.0
|
|---|
| 13740 | 3 N dx2y2 0.0 0.6 0.2 0.0 0.9 0.4
|
|---|
| 13741 | 3 N dxy 0.0 0.1 0.3 0.0 0.0 0.1
|
|---|
| 13742 | 4 H s 3.1 1.6 1.7 4.5 0.4 0.7
|
|---|
| 13743 | 4 H pz 0.5 0.4 0.3 5.4 1.2 0.9
|
|---|
| 13744 | 4 H px 0.1 0.6 0.7 0.4 3.6 1.2
|
|---|
| 13745 | 4 H py 1.1 3.6 0.5 2.2 1.0 0.1
|
|---|
| 13746 | 4 H dz2 0.1 0.1 0.1 0.2 0.1 0.0
|
|---|
| 13747 | 4 H dxz 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 13748 | 4 H dyz 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 13749 | 4 H dx2y2 0.0 0.0 0.0 0.0 0.6 0.3
|
|---|
| 13750 | 4 H dxy 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 13751 | 5 H s 3.1 1.6 1.7 4.5 0.4 0.7
|
|---|
| 13752 | 5 H pz 0.5 0.4 0.3 5.4 1.2 0.9
|
|---|
| 13753 | 5 H px 0.1 0.6 0.7 0.4 3.6 1.2
|
|---|
| 13754 | 5 H py 1.1 3.6 0.5 2.2 1.0 0.1
|
|---|
| 13755 | 5 H dz2 0.1 0.1 0.1 0.2 0.1 0.0
|
|---|
| 13756 | 5 H dxz 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 13757 | 5 H dyz 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 13758 | 5 H dx2y2 0.0 0.0 0.0 0.0 0.6 0.3
|
|---|
| 13759 | 5 H dxy 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 13760 | 6 C s 0.0 6.9 3.0 0.0 9.1 0.1
|
|---|
| 13761 | 6 C pz 24.6 0.0 0.0 0.7 0.0 0.0
|
|---|
| 13762 | 6 C px 0.0 9.0 16.7 0.0 1.8 12.6
|
|---|
| 13763 | 6 C py 0.0 13.2 0.8 0.0 1.2 0.0
|
|---|
| 13764 | 6 C dz2 0.0 0.0 0.2 0.0 5.1 0.1
|
|---|
| 13765 | 6 C dxz 0.8 0.0 0.0 0.9 0.0 0.0
|
|---|
| 13766 | 6 C dyz 0.6 0.0 0.0 1.6 0.0 0.0
|
|---|
| 13767 | 6 C dx2y2 0.0 0.4 0.0 0.0 0.0 0.8
|
|---|
| 13768 | 6 C dxy 0.0 0.6 0.4 0.0 0.3 3.3
|
|---|
| 13769 | 7 H s 0.0 7.8 1.9 0.0 2.8 3.3
|
|---|
| 13770 | 7 H pz 7.8 0.0 0.0 2.4 0.0 0.0
|
|---|
| 13771 | 7 H px 0.0 2.3 1.6 0.0 1.1 0.6
|
|---|
| 13772 | 7 H py 0.0 8.5 0.0 0.0 0.2 1.2
|
|---|
| 13773 | 7 H dz2 0.0 0.0 0.1 0.0 0.3 0.0
|
|---|
| 13774 | 7 H dxz 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 13775 | 7 H dyz 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 13776 | 7 H dx2y2 0.0 0.0 0.1 0.0 0.2 0.0
|
|---|
| 13777 | 7 H dxy 0.0 0.0 0.1 0.0 0.0 0.2
|
|---|
| 13778 | 8 H s 9.5 0.7 1.3 0.2 0.9 1.1
|
|---|
| 13779 | 8 H pz 1.6 0.5 1.0 1.5 3.6 0.5
|
|---|
| 13780 | 8 H px 0.3 0.5 2.8 0.7 0.0 0.3
|
|---|
| 13781 | 8 H py 0.1 1.4 0.2 0.5 0.3 0.0
|
|---|
| 13782 | 8 H dz2 0.1 0.0 0.1 0.1 0.0 0.0
|
|---|
| 13783 | 8 H dxz 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 13784 | 8 H dxy 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 13785 | 9 H s 9.5 0.7 1.3 0.2 0.9 1.1
|
|---|
| 13786 | 9 H pz 1.6 0.5 1.0 1.5 3.5 0.5
|
|---|
| 13787 | 9 H px 0.3 0.5 2.8 0.7 0.0 0.3
|
|---|
| 13788 | 9 H py 0.1 1.4 0.2 0.5 0.3 0.0
|
|---|
| 13789 | 9 H dz2 0.1 0.0 0.1 0.1 0.0 0.0
|
|---|
| 13790 | 9 H dxz 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 13791 | 9 H dxy 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 13792 |
|
|---|
| 13793 | 36 37 38 39 40 41
|
|---|
| 13794 | 0.21122 0.21309 0.21606 0.23672 0.25049 0.25269
|
|---|
| 13795 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 13796 | -------- -------- -------- -------- -------- --------
|
|---|
| 13797 | 0 S s 20.5 0.0 5.4 0.0 3.2 6.8
|
|---|
| 13798 | 0 S pz 0.0 0.4 0.0 1.6 0.0 0.0
|
|---|
| 13799 | 0 S px 6.5 0.0 2.3 0.0 4.5 2.7
|
|---|
| 13800 | 0 S py 4.9 0.0 1.9 0.0 0.3 1.7
|
|---|
| 13801 | 0 S dz2 0.1 0.0 1.4 0.0 9.6 26.5
|
|---|
| 13802 | 0 S dxz 0.0 5.3 0.0 7.6 0.0 0.0
|
|---|
| 13803 | 0 S dyz 0.0 3.7 0.0 23.5 0.0 0.0
|
|---|
| 13804 | 0 S dx2y2 7.5 0.0 8.6 0.0 2.7 2.0
|
|---|
| 13805 | 0 S dxy 10.8 0.0 0.4 0.0 9.6 1.8
|
|---|
| 13806 | 0 S f+1 0.0 0.0 0.1 0.0 0.1 0.1
|
|---|
| 13807 | 0 S f+3 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 13808 | 0 S f-3 0.1 0.0 0.3 0.0 0.0 0.0
|
|---|
| 13809 | 1 H s 5.2 0.0 1.4 0.0 1.1 3.4
|
|---|
| 13810 | 1 H pz 0.0 2.3 0.0 2.5 0.0 0.0
|
|---|
| 13811 | 1 H px 3.9 0.0 0.6 0.0 1.0 0.7
|
|---|
| 13812 | 1 H py 3.7 0.0 2.4 0.0 1.3 2.4
|
|---|
| 13813 | 1 H dz2 0.9 0.0 0.1 0.0 0.0 0.8
|
|---|
| 13814 | 1 H dxz 0.0 0.1 0.0 0.2 0.0 0.0
|
|---|
| 13815 | 1 H dyz 0.0 0.3 0.0 1.3 0.0 0.0
|
|---|
| 13816 | 1 H dx2y2 0.4 0.0 0.0 0.0 0.2 0.0
|
|---|
| 13817 | 1 H dxy 0.0 0.0 0.1 0.0 0.0 0.3
|
|---|
| 13818 | 2 H s 3.2 0.0 2.2 0.0 0.1 1.3
|
|---|
| 13819 | 2 H pz 0.0 1.1 0.0 11.1 0.0 0.0
|
|---|
| 13820 | 2 H px 0.5 0.0 0.0 0.0 11.9 4.2
|
|---|
| 13821 | 2 H py 0.1 0.0 2.2 0.0 0.4 3.8
|
|---|
| 13822 | 2 H dz2 0.0 0.0 0.0 0.0 0.5 2.3
|
|---|
| 13823 | 2 H dxz 0.0 0.1 0.0 0.3 0.0 0.0
|
|---|
| 13824 | 2 H dyz 0.0 0.0 0.0 0.8 0.0 0.0
|
|---|
| 13825 | 2 H dx2y2 0.6 0.0 0.7 0.0 0.5 0.1
|
|---|
| 13826 | 2 H dxy 0.7 0.0 0.3 0.0 0.1 0.8
|
|---|
| 13827 | 3 N s 5.0 0.0 10.6 0.0 0.4 0.1
|
|---|
| 13828 | 3 N pz 0.0 2.9 0.0 1.2 0.0 0.0
|
|---|
| 13829 | 3 N px 4.1 0.0 1.9 0.0 3.9 0.9
|
|---|
| 13830 | 3 N py 0.6 0.0 0.5 0.0 0.5 1.0
|
|---|
| 13831 | 3 N dz2 0.5 0.0 3.7 0.0 0.2 0.0
|
|---|
| 13832 | 3 N dxz 0.0 3.8 0.0 2.0 0.0 0.0
|
|---|
| 13833 | 3 N dyz 0.0 0.2 0.0 0.1 0.0 0.0
|
|---|
| 13834 | 3 N dx2y2 0.0 0.0 0.3 0.0 0.4 0.0
|
|---|
| 13835 | 3 N dxy 1.3 0.0 0.3 0.0 0.1 1.6
|
|---|
| 13836 | 3 N f+2 0.0 0.1 0.0 0.1 0.0 0.0
|
|---|
| 13837 | 4 H s 0.7 3.2 4.0 0.8 0.2 0.1
|
|---|
| 13838 | 4 H pz 1.8 5.3 11.4 2.3 0.3 0.0
|
|---|
| 13839 | 4 H px 0.5 6.9 0.5 7.9 1.4 0.0
|
|---|
| 13840 | 4 H py 0.3 0.1 0.2 0.1 0.0 3.9
|
|---|
| 13841 | 4 H dz2 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 13842 | 4 H dxz 0.2 1.2 0.0 1.1 0.4 0.0
|
|---|
| 13843 | 4 H dx2y2 0.0 0.0 0.0 0.0 0.1 0.2
|
|---|
| 13844 | 4 H dxy 0.4 0.0 0.0 0.1 0.1 0.5
|
|---|
| 13845 | 5 H s 0.7 3.1 4.0 0.8 0.2 0.1
|
|---|
| 13846 | 5 H pz 1.8 5.3 11.4 2.3 0.3 0.0
|
|---|
| 13847 | 5 H px 0.5 6.9 0.5 7.9 1.4 0.0
|
|---|
| 13848 | 5 H py 0.3 0.1 0.2 0.1 0.0 3.9
|
|---|
| 13849 | 5 H dz2 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 13850 | 5 H dxz 0.2 1.2 0.0 1.1 0.4 0.0
|
|---|
| 13851 | 5 H dx2y2 0.0 0.0 0.0 0.0 0.1 0.2
|
|---|
| 13852 | 5 H dxy 0.4 0.0 0.0 0.1 0.1 0.5
|
|---|
| 13853 | 6 C s 2.0 0.0 2.2 0.0 1.1 0.1
|
|---|
| 13854 | 6 C pz 0.0 4.5 0.0 1.7 0.0 0.0
|
|---|
| 13855 | 6 C px 0.0 0.0 0.3 0.0 1.0 0.2
|
|---|
| 13856 | 6 C py 1.3 0.0 1.4 0.0 0.2 0.2
|
|---|
| 13857 | 6 C dz2 0.2 0.0 0.1 0.0 2.1 0.6
|
|---|
| 13858 | 6 C dxz 0.0 11.9 0.0 1.4 0.0 0.0
|
|---|
| 13859 | 6 C dyz 0.0 0.4 0.0 0.1 0.0 0.0
|
|---|
| 13860 | 6 C dx2y2 0.2 0.0 0.6 0.0 5.6 0.0
|
|---|
| 13861 | 6 C dxy 0.4 0.0 0.3 0.0 1.2 3.3
|
|---|
| 13862 | 6 C f-1 0.0 0.0 0.2 0.0 0.1 0.1
|
|---|
| 13863 | 6 C f+2 0.0 0.1 0.0 0.2 0.0 0.0
|
|---|
| 13864 | 6 C f-2 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 13865 | 6 C f+3 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 13866 | 7 H s 0.3 0.0 0.1 0.0 1.7 1.7
|
|---|
| 13867 | 7 H pz 0.0 3.0 0.0 0.7 0.0 0.0
|
|---|
| 13868 | 7 H px 0.2 0.0 0.3 0.0 16.5 0.4
|
|---|
| 13869 | 7 H py 0.2 0.0 0.0 0.0 0.1 10.1
|
|---|
| 13870 | 7 H dz2 0.0 0.0 0.0 0.0 0.3 0.3
|
|---|
| 13871 | 7 H dxz 0.0 0.3 0.0 0.0 0.0 0.0
|
|---|
| 13872 | 7 H dyz 0.0 0.1 0.0 0.1 0.0 0.0
|
|---|
| 13873 | 7 H dx2y2 0.0 0.0 0.1 0.0 0.5 0.4
|
|---|
| 13874 | 7 H dxy 0.0 0.0 0.0 0.0 0.5 0.8
|
|---|
| 13875 | 8 H s 0.2 2.9 0.4 0.8 0.2 0.2
|
|---|
| 13876 | 8 H pz 0.3 5.1 1.1 2.2 1.2 0.1
|
|---|
| 13877 | 8 H px 0.5 3.8 1.3 5.0 1.8 0.0
|
|---|
| 13878 | 8 H py 1.9 0.1 3.7 0.4 1.8 2.3
|
|---|
| 13879 | 8 H dz2 0.0 0.2 0.0 0.0 0.1 0.0
|
|---|
| 13880 | 8 H dxz 0.0 0.7 0.1 0.5 0.0 0.1
|
|---|
| 13881 | 8 H dyz 0.0 0.0 0.1 0.1 0.0 0.1
|
|---|
| 13882 | 8 H dx2y2 0.0 0.0 0.0 0.2 0.2 0.1
|
|---|
| 13883 | 8 H dxy 0.0 0.0 0.0 0.0 0.0 0.3
|
|---|
| 13884 | 9 H s 0.2 2.9 0.4 0.8 0.2 0.2
|
|---|
| 13885 | 9 H pz 0.3 5.1 1.1 2.2 1.2 0.1
|
|---|
| 13886 | 9 H px 0.5 3.8 1.3 5.0 1.8 0.0
|
|---|
| 13887 | 9 H py 1.9 0.1 3.8 0.4 1.8 2.3
|
|---|
| 13888 | 9 H dz2 0.0 0.2 0.0 0.0 0.1 0.0
|
|---|
| 13889 | 9 H dxz 0.0 0.7 0.1 0.5 0.0 0.1
|
|---|
| 13890 | 9 H dyz 0.0 0.0 0.1 0.1 0.0 0.1
|
|---|
| 13891 | 9 H dx2y2 0.0 0.0 0.0 0.2 0.2 0.1
|
|---|
| 13892 | 9 H dxy 0.0 0.0 0.0 0.0 0.0 0.3
|
|---|
| 13893 |
|
|---|
| 13894 | 42 43 44 45 46 47
|
|---|
| 13895 | 0.25848 0.27341 0.28182 0.29951 0.31147 0.31935
|
|---|
| 13896 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 13897 | -------- -------- -------- -------- -------- --------
|
|---|
| 13898 | 0 S s 0.0 0.1 0.1 0.0 3.9 0.0
|
|---|
| 13899 | 0 S pz 1.9 0.0 0.0 1.3 0.0 0.8
|
|---|
| 13900 | 0 S px 0.0 0.3 4.0 0.0 2.4 0.0
|
|---|
| 13901 | 0 S py 0.0 1.1 4.2 0.0 0.8 0.0
|
|---|
| 13902 | 0 S dz2 0.0 0.1 5.7 0.0 0.2 0.0
|
|---|
| 13903 | 0 S dxz 0.1 0.0 0.0 0.7 0.0 34.8
|
|---|
| 13904 | 0 S dyz 7.8 0.0 0.0 6.5 0.0 0.1
|
|---|
| 13905 | 0 S dx2y2 0.0 0.5 4.1 0.0 1.4 0.0
|
|---|
| 13906 | 0 S dxy 0.0 1.4 0.5 0.0 1.6 0.0
|
|---|
| 13907 | 0 S f0 0.5 0.0 0.0 0.2 0.0 0.0
|
|---|
| 13908 | 0 S f-1 0.0 0.2 0.0 0.0 0.2 0.0
|
|---|
| 13909 | 0 S f+2 0.2 0.0 0.0 0.5 0.0 0.6
|
|---|
| 13910 | 0 S f-2 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 13911 | 0 S f+3 0.0 0.2 0.8 0.0 0.2 0.0
|
|---|
| 13912 | 0 S f-3 0.0 0.4 0.1 0.0 0.1 0.0
|
|---|
| 13913 | 1 H s 0.0 1.1 5.0 0.0 2.0 0.0
|
|---|
| 13914 | 1 H pz 0.0 0.0 0.0 2.2 0.0 2.7
|
|---|
| 13915 | 1 H px 0.0 0.1 0.7 0.0 0.2 0.0
|
|---|
| 13916 | 1 H py 0.0 2.9 0.7 0.0 0.6 0.0
|
|---|
| 13917 | 1 H dxz 0.1 0.0 0.0 0.0 0.0 0.2
|
|---|
| 13918 | 1 H dyz 0.7 0.0 0.0 0.1 0.0 0.0
|
|---|
| 13919 | 1 H dx2y2 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 13920 | 2 H s 0.0 0.7 0.7 0.0 0.3 0.0
|
|---|
| 13921 | 2 H pz 16.5 0.0 0.0 17.0 0.0 0.3
|
|---|
| 13922 | 2 H px 0.0 2.0 13.1 0.0 8.5 0.0
|
|---|
| 13923 | 2 H py 0.0 2.1 4.4 0.0 1.6 0.0
|
|---|
| 13924 | 2 H dz2 0.0 0.0 1.1 0.0 0.4 0.0
|
|---|
| 13925 | 2 H dxz 0.0 0.0 0.0 0.2 0.0 1.7
|
|---|
| 13926 | 2 H dyz 1.2 0.0 0.0 1.6 0.0 0.4
|
|---|
| 13927 | 2 H dx2y2 0.0 0.1 0.0 0.0 0.3 0.0
|
|---|
| 13928 | 2 H dxy 0.0 0.1 0.6 0.0 1.6 0.0
|
|---|
| 13929 | 3 N s 0.0 0.7 3.5 0.0 3.1 0.0
|
|---|
| 13930 | 3 N pz 0.8 0.0 0.0 0.3 0.0 0.1
|
|---|
| 13931 | 3 N px 0.0 1.6 1.0 0.0 1.1 0.0
|
|---|
| 13932 | 3 N py 0.0 1.3 1.4 0.0 2.3 0.0
|
|---|
| 13933 | 3 N dz2 0.0 0.0 0.0 0.0 0.3 0.0
|
|---|
| 13934 | 3 N dxz 0.5 0.0 0.0 0.4 0.0 0.4
|
|---|
| 13935 | 3 N dyz 2.1 0.0 0.0 1.5 0.0 0.9
|
|---|
| 13936 | 3 N dx2y2 0.0 0.1 0.5 0.0 0.7 0.0
|
|---|
| 13937 | 3 N dxy 0.0 0.1 0.3 0.0 0.1 0.0
|
|---|
| 13938 | 3 N f-1 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 13939 | 3 N f+2 0.1 0.0 0.0 0.0 0.0 0.2
|
|---|
| 13940 | 3 N f-3 0.0 0.0 0.2 0.0 0.1 0.0
|
|---|
| 13941 | 4 H s 0.7 0.1 0.4 0.0 0.1 0.4
|
|---|
| 13942 | 4 H pz 0.1 3.6 1.1 0.5 2.7 1.1
|
|---|
| 13943 | 4 H px 0.5 0.0 0.1 1.5 1.9 5.4
|
|---|
| 13944 | 4 H py 7.7 0.2 2.3 8.7 0.2 3.8
|
|---|
| 13945 | 4 H dz2 0.4 0.2 0.3 0.5 0.6 0.8
|
|---|
| 13946 | 4 H dxz 0.1 0.1 0.1 0.3 0.8 0.5
|
|---|
| 13947 | 4 H dyz 0.7 0.5 0.3 0.8 0.1 0.7
|
|---|
| 13948 | 4 H dx2y2 0.1 0.1 0.0 0.4 0.6 0.4
|
|---|
| 13949 | 4 H dxy 0.0 0.0 0.8 0.0 0.3 0.3
|
|---|
| 13950 | 5 H s 0.7 0.1 0.4 0.0 0.1 0.4
|
|---|
| 13951 | 5 H pz 0.1 3.6 1.1 0.5 2.7 1.1
|
|---|
| 13952 | 5 H px 0.5 0.0 0.1 1.5 1.9 5.4
|
|---|
| 13953 | 5 H py 7.7 0.2 2.3 8.7 0.2 3.8
|
|---|
| 13954 | 5 H dz2 0.4 0.2 0.3 0.5 0.6 0.9
|
|---|
| 13955 | 5 H dxz 0.1 0.1 0.1 0.3 0.8 0.5
|
|---|
| 13956 | 5 H dyz 0.7 0.5 0.3 0.8 0.1 0.7
|
|---|
| 13957 | 5 H dx2y2 0.1 0.1 0.0 0.4 0.6 0.4
|
|---|
| 13958 | 5 H dxy 0.0 0.0 0.8 0.0 0.3 0.3
|
|---|
| 13959 | 6 C s 0.0 1.2 0.0 0.0 2.3 0.0
|
|---|
| 13960 | 6 C pz 0.8 0.0 0.0 0.7 0.0 5.0
|
|---|
| 13961 | 6 C px 0.0 0.6 1.0 0.0 3.8 0.0
|
|---|
| 13962 | 6 C py 0.0 6.6 2.3 0.0 5.9 0.0
|
|---|
| 13963 | 6 C dz2 0.0 12.7 0.6 0.0 2.0 0.0
|
|---|
| 13964 | 6 C dxz 3.6 0.0 0.0 0.5 0.0 1.6
|
|---|
| 13965 | 6 C dyz 6.0 0.0 0.0 4.1 0.0 0.1
|
|---|
| 13966 | 6 C dx2y2 0.0 0.7 8.2 0.0 1.9 0.0
|
|---|
| 13967 | 6 C dxy 0.0 3.7 0.1 0.0 1.5 0.0
|
|---|
| 13968 | 6 C f0 0.0 0.0 0.0 0.2 0.0 0.2
|
|---|
| 13969 | 6 C f+1 0.0 0.2 0.1 0.0 0.3 0.0
|
|---|
| 13970 | 6 C f+2 0.0 0.0 0.0 0.1 0.0 0.2
|
|---|
| 13971 | 6 C f-2 0.2 0.0 0.0 0.2 0.0 0.1
|
|---|
| 13972 | 6 C f+3 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 13973 | 6 C f-3 0.0 0.1 0.2 0.0 0.0 0.0
|
|---|
| 13974 | 7 H s 0.0 0.0 0.3 0.0 2.6 0.0
|
|---|
| 13975 | 7 H pz 0.3 0.0 0.0 18.2 0.0 11.6
|
|---|
| 13976 | 7 H px 0.0 1.9 7.6 0.0 1.0 0.0
|
|---|
| 13977 | 7 H py 0.0 1.2 9.9 0.0 16.8 0.0
|
|---|
| 13978 | 7 H dz2 0.0 0.9 0.1 0.0 1.8 0.0
|
|---|
| 13979 | 7 H dxz 0.2 0.0 0.0 0.6 0.0 3.3
|
|---|
| 13980 | 7 H dyz 0.4 0.0 0.0 2.1 0.0 0.0
|
|---|
| 13981 | 7 H dx2y2 0.0 0.1 1.5 0.0 0.8 0.0
|
|---|
| 13982 | 7 H dxy 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 13983 | 8 H s 0.7 1.3 0.1 0.1 0.7 0.6
|
|---|
| 13984 | 8 H pz 1.4 10.9 0.3 3.3 2.5 0.2
|
|---|
| 13985 | 8 H px 1.8 2.4 0.6 0.7 0.2 2.3
|
|---|
| 13986 | 8 H py 12.3 4.8 0.9 2.1 0.5 0.1
|
|---|
| 13987 | 8 H dz2 0.0 1.3 0.0 0.7 0.3 0.1
|
|---|
| 13988 | 8 H dxz 0.2 0.1 0.0 0.1 0.2 0.3
|
|---|
| 13989 | 8 H dyz 1.1 0.2 0.0 0.1 0.0 0.0
|
|---|
| 13990 | 8 H dx2y2 0.2 0.1 0.3 0.1 0.4 0.1
|
|---|
| 13991 | 8 H dxy 0.2 0.5 0.0 0.1 0.2 0.0
|
|---|
| 13992 | 9 H s 0.7 1.3 0.1 0.1 0.7 0.6
|
|---|
| 13993 | 9 H pz 1.4 10.9 0.3 3.3 2.5 0.2
|
|---|
| 13994 | 9 H px 1.8 2.4 0.6 0.7 0.2 2.3
|
|---|
| 13995 | 9 H py 12.3 4.7 0.9 2.1 0.5 0.1
|
|---|
| 13996 | 9 H dz2 0.0 1.3 0.0 0.7 0.3 0.1
|
|---|
| 13997 | 9 H dxz 0.2 0.1 0.0 0.1 0.2 0.3
|
|---|
| 13998 | 9 H dyz 1.1 0.2 0.0 0.1 0.0 0.0
|
|---|
| 13999 | 9 H dx2y2 0.2 0.1 0.3 0.1 0.4 0.1
|
|---|
| 14000 | 9 H dxy 0.2 0.5 0.0 0.1 0.2 0.0
|
|---|
| 14001 |
|
|---|
| 14002 | 48 49 50 51 52 53
|
|---|
| 14003 | 0.32350 0.33412 0.34484 0.35860 0.37034 0.37615
|
|---|
| 14004 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 14005 | -------- -------- -------- -------- -------- --------
|
|---|
| 14006 | 0 S s 1.2 0.0 3.4 0.3 0.7 0.0
|
|---|
| 14007 | 0 S pz 0.0 0.9 0.0 0.0 0.0 1.9
|
|---|
| 14008 | 0 S px 1.0 0.0 2.7 0.9 0.7 0.0
|
|---|
| 14009 | 0 S py 1.7 0.0 5.0 0.4 1.2 0.0
|
|---|
| 14010 | 0 S dz2 3.0 0.0 15.2 1.2 1.6 0.0
|
|---|
| 14011 | 0 S dxz 0.0 3.4 0.0 0.0 0.0 11.0
|
|---|
| 14012 | 0 S dyz 0.0 0.6 0.0 0.0 0.0 14.3
|
|---|
| 14013 | 0 S dx2y2 2.0 0.0 0.7 0.9 4.0 0.0
|
|---|
| 14014 | 0 S dxy 2.1 0.0 8.1 5.5 0.1 0.0
|
|---|
| 14015 | 0 S f0 0.0 0.1 0.0 0.0 0.0 2.9
|
|---|
| 14016 | 0 S f+1 0.0 0.0 0.0 0.7 0.3 0.0
|
|---|
| 14017 | 0 S f-1 0.0 0.0 1.1 0.0 0.0 0.0
|
|---|
| 14018 | 0 S f+2 0.0 0.0 0.0 0.0 0.0 1.0
|
|---|
| 14019 | 0 S f+3 0.0 0.0 0.0 0.6 0.3 0.0
|
|---|
| 14020 | 1 H s 1.1 0.0 3.7 0.6 0.4 0.0
|
|---|
| 14021 | 1 H pz 0.0 2.8 0.0 0.0 0.0 1.1
|
|---|
| 14022 | 1 H px 1.6 0.0 0.0 0.2 0.1 0.0
|
|---|
| 14023 | 1 H py 1.4 0.0 2.3 2.1 0.3 0.0
|
|---|
| 14024 | 1 H dz2 0.0 0.0 1.7 0.0 0.1 0.0
|
|---|
| 14025 | 1 H dxz 0.0 0.3 0.0 0.0 0.0 0.3
|
|---|
| 14026 | 1 H dyz 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 14027 | 1 H dx2y2 0.9 0.0 0.1 0.3 0.2 0.0
|
|---|
| 14028 | 1 H dxy 0.4 0.0 0.6 0.2 0.3 0.0
|
|---|
| 14029 | 2 H s 1.6 0.0 1.8 0.3 0.9 0.0
|
|---|
| 14030 | 2 H pz 0.0 1.7 0.0 0.0 0.0 16.8
|
|---|
| 14031 | 2 H px 0.6 0.0 2.3 7.3 2.9 0.0
|
|---|
| 14032 | 2 H py 12.3 0.0 10.5 0.2 8.5 0.0
|
|---|
| 14033 | 2 H dz2 0.4 0.0 0.6 0.1 0.2 0.0
|
|---|
| 14034 | 2 H dxz 0.0 0.2 0.0 0.0 0.0 1.1
|
|---|
| 14035 | 2 H dyz 0.0 0.5 0.0 0.0 0.0 4.4
|
|---|
| 14036 | 2 H dx2y2 1.2 0.0 0.8 0.1 1.9 0.0
|
|---|
| 14037 | 2 H dxy 0.2 0.0 0.5 2.2 0.6 0.0
|
|---|
| 14038 | 3 N s 2.2 0.0 7.6 2.7 4.2 0.0
|
|---|
| 14039 | 3 N pz 0.0 2.7 0.0 0.0 0.0 5.8
|
|---|
| 14040 | 3 N px 4.6 0.0 0.6 1.1 5.1 0.0
|
|---|
| 14041 | 3 N py 0.7 0.0 1.1 6.9 5.3 0.0
|
|---|
| 14042 | 3 N dz2 2.5 0.0 0.0 2.6 0.8 0.0
|
|---|
| 14043 | 3 N dxz 0.0 0.6 0.0 0.0 0.0 0.5
|
|---|
| 14044 | 3 N dyz 0.0 2.4 0.0 0.0 0.0 0.8
|
|---|
| 14045 | 3 N dx2y2 0.3 0.0 0.6 2.5 0.2 0.0
|
|---|
| 14046 | 3 N dxy 0.1 0.0 0.5 0.7 1.6 0.0
|
|---|
| 14047 | 3 N f0 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 14048 | 3 N f-1 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 14049 | 3 N f-2 0.0 0.3 0.0 0.0 0.0 0.1
|
|---|
| 14050 | 4 H s 0.2 0.7 0.9 0.5 4.4 0.8
|
|---|
| 14051 | 4 H pz 1.7 0.0 0.2 2.6 0.6 0.3
|
|---|
| 14052 | 4 H px 1.9 3.8 1.1 0.0 1.5 1.9
|
|---|
| 14053 | 4 H py 0.6 1.8 0.0 4.6 6.9 0.3
|
|---|
| 14054 | 4 H dz2 1.0 0.3 0.1 1.1 0.1 0.0
|
|---|
| 14055 | 4 H dxz 0.0 0.4 0.3 1.2 0.4 0.3
|
|---|
| 14056 | 4 H dyz 0.0 0.8 0.1 0.0 0.2 0.1
|
|---|
| 14057 | 4 H dx2y2 0.2 0.2 0.0 0.1 0.4 0.1
|
|---|
| 14058 | 4 H dxy 0.0 0.2 0.4 0.1 0.9 0.4
|
|---|
| 14059 | 5 H s 0.2 0.7 0.9 0.5 4.4 0.8
|
|---|
| 14060 | 5 H pz 1.6 0.0 0.2 2.6 0.6 0.3
|
|---|
| 14061 | 5 H px 1.9 3.8 1.1 0.0 1.5 1.9
|
|---|
| 14062 | 5 H py 0.6 1.8 0.0 4.6 6.9 0.3
|
|---|
| 14063 | 5 H dz2 1.0 0.3 0.1 1.1 0.1 0.0
|
|---|
| 14064 | 5 H dxz 0.0 0.4 0.3 1.2 0.4 0.3
|
|---|
| 14065 | 5 H dyz 0.0 0.8 0.1 0.0 0.2 0.1
|
|---|
| 14066 | 5 H dx2y2 0.2 0.2 0.0 0.1 0.4 0.1
|
|---|
| 14067 | 5 H dxy 0.0 0.2 0.4 0.1 0.9 0.4
|
|---|
| 14068 | 6 C s 0.3 0.0 0.1 6.0 0.9 0.0
|
|---|
| 14069 | 6 C pz 0.0 13.1 0.0 0.0 0.0 0.5
|
|---|
| 14070 | 6 C px 10.7 0.0 5.4 0.8 1.2 0.0
|
|---|
| 14071 | 6 C py 0.3 0.0 0.3 0.9 3.3 0.0
|
|---|
| 14072 | 6 C dz2 1.5 0.0 1.5 0.3 0.1 0.0
|
|---|
| 14073 | 6 C dxz 0.0 3.8 0.0 0.0 0.0 1.1
|
|---|
| 14074 | 6 C dyz 0.0 3.3 0.0 0.0 0.0 0.1
|
|---|
| 14075 | 6 C dx2y2 0.1 0.0 2.7 0.8 2.1 0.0
|
|---|
| 14076 | 6 C dxy 0.0 0.0 1.4 0.6 0.3 0.0
|
|---|
| 14077 | 6 C f0 0.0 0.1 0.0 0.0 0.0 0.2
|
|---|
| 14078 | 6 C f-1 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 14079 | 6 C f+2 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 14080 | 6 C f-2 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 14081 | 6 C f+3 0.0 0.0 0.0 0.1 0.2 0.0
|
|---|
| 14082 | 6 C f-3 0.1 0.0 0.0 0.0 0.1 0.0
|
|---|
| 14083 | 7 H s 1.5 0.0 1.0 5.5 0.7 0.0
|
|---|
| 14084 | 7 H pz 0.0 3.6 0.0 0.0 0.0 5.8
|
|---|
| 14085 | 7 H px 19.9 0.0 0.5 5.0 0.4 0.0
|
|---|
| 14086 | 7 H py 1.3 0.0 2.2 1.6 1.8 0.0
|
|---|
| 14087 | 7 H dz2 0.1 0.0 0.2 0.0 0.5 0.0
|
|---|
| 14088 | 7 H dxz 0.0 0.2 0.0 0.0 0.0 3.5
|
|---|
| 14089 | 7 H dyz 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 14090 | 7 H dx2y2 1.0 0.0 0.3 0.6 0.2 0.0
|
|---|
| 14091 | 7 H dxy 1.9 0.0 1.3 0.4 0.5 0.0
|
|---|
| 14092 | 8 H s 0.4 2.3 0.2 3.7 0.2 0.5
|
|---|
| 14093 | 8 H pz 0.0 12.2 0.2 1.3 0.0 1.1
|
|---|
| 14094 | 8 H px 2.0 1.9 0.6 2.0 2.7 5.5
|
|---|
| 14095 | 8 H py 0.0 1.6 0.2 0.2 1.5 0.0
|
|---|
| 14096 | 8 H dz2 0.3 1.7 0.0 0.4 0.1 0.7
|
|---|
| 14097 | 8 H dxz 0.1 0.7 0.5 0.0 0.3 0.3
|
|---|
| 14098 | 8 H dyz 0.1 0.5 0.2 0.1 1.1 0.1
|
|---|
| 14099 | 8 H dx2y2 0.2 0.0 0.6 0.0 0.5 0.6
|
|---|
| 14100 | 8 H dxy 0.3 0.0 0.0 0.1 0.4 0.1
|
|---|
| 14101 | 9 H s 0.4 2.3 0.2 3.7 0.2 0.5
|
|---|
| 14102 | 9 H pz 0.0 12.2 0.2 1.3 0.0 1.1
|
|---|
| 14103 | 9 H px 2.0 1.9 0.6 2.0 2.7 5.5
|
|---|
| 14104 | 9 H py 0.0 1.6 0.2 0.2 1.5 0.0
|
|---|
| 14105 | 9 H dz2 0.3 1.7 0.0 0.4 0.1 0.7
|
|---|
| 14106 | 9 H dxz 0.1 0.7 0.5 0.0 0.3 0.3
|
|---|
| 14107 | 9 H dyz 0.1 0.5 0.2 0.1 1.1 0.1
|
|---|
| 14108 | 9 H dx2y2 0.2 0.0 0.6 0.0 0.5 0.6
|
|---|
| 14109 | 9 H dxy 0.3 0.0 0.0 0.1 0.4 0.1
|
|---|
| 14110 |
|
|---|
| 14111 | 54 55 56 57 58 59
|
|---|
| 14112 | 0.38033 0.38381 0.38552 0.39718 0.40031 0.41051
|
|---|
| 14113 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 14114 | -------- -------- -------- -------- -------- --------
|
|---|
| 14115 | 0 S s 1.0 0.0 0.3 0.0 1.4 0.7
|
|---|
| 14116 | 0 S pz 0.0 0.6 0.0 0.1 0.0 0.0
|
|---|
| 14117 | 0 S px 0.4 0.0 0.6 0.0 2.2 2.2
|
|---|
| 14118 | 0 S py 0.8 0.0 0.3 0.0 1.8 6.9
|
|---|
| 14119 | 0 S dz2 3.5 0.0 0.1 0.0 1.4 0.3
|
|---|
| 14120 | 0 S dxz 0.0 1.9 0.0 0.7 0.0 0.0
|
|---|
| 14121 | 0 S dyz 0.0 1.8 0.0 0.7 0.0 0.0
|
|---|
| 14122 | 0 S dx2y2 0.7 0.0 1.2 0.0 3.7 8.4
|
|---|
| 14123 | 0 S dxy 0.6 0.0 1.6 0.0 8.5 5.4
|
|---|
| 14124 | 0 S f0 0.0 1.4 0.0 0.0 0.0 0.0
|
|---|
| 14125 | 0 S f+1 0.0 0.0 0.1 0.0 1.9 0.0
|
|---|
| 14126 | 0 S f-1 0.1 0.0 0.2 0.0 0.0 1.2
|
|---|
| 14127 | 0 S f+2 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 14128 | 0 S f-2 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 14129 | 0 S f+3 0.0 0.0 0.9 0.0 0.0 0.6
|
|---|
| 14130 | 0 S f-3 0.2 0.0 0.0 0.0 1.5 0.7
|
|---|
| 14131 | 1 H s 0.3 0.0 0.2 0.0 2.3 1.9
|
|---|
| 14132 | 1 H pz 0.0 3.9 0.0 0.7 0.0 0.0
|
|---|
| 14133 | 1 H px 1.6 0.0 0.1 0.0 4.0 0.4
|
|---|
| 14134 | 1 H py 0.5 0.0 0.0 0.0 6.6 3.1
|
|---|
| 14135 | 1 H dz2 0.2 0.0 0.0 0.0 0.1 0.4
|
|---|
| 14136 | 1 H dxz 0.0 0.7 0.0 0.1 0.0 0.0
|
|---|
| 14137 | 1 H dyz 0.0 0.3 0.0 0.0 0.0 0.0
|
|---|
| 14138 | 1 H dx2y2 0.0 0.0 0.2 0.0 0.6 0.1
|
|---|
| 14139 | 1 H dxy 0.6 0.0 0.0 0.0 2.6 0.6
|
|---|
| 14140 | 2 H s 0.1 0.0 0.1 0.0 1.9 17.0
|
|---|
| 14141 | 2 H pz 0.0 3.5 0.0 1.3 0.0 0.0
|
|---|
| 14142 | 2 H px 0.3 0.0 6.4 0.0 2.1 1.6
|
|---|
| 14143 | 2 H py 1.7 0.0 0.5 0.0 1.0 15.6
|
|---|
| 14144 | 2 H dz2 0.1 0.0 0.2 0.0 0.0 0.9
|
|---|
| 14145 | 2 H dxz 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 14146 | 2 H dyz 0.0 1.1 0.0 0.4 0.0 0.0
|
|---|
| 14147 | 2 H dx2y2 0.3 0.0 0.1 0.0 0.5 2.6
|
|---|
| 14148 | 2 H dxy 0.1 0.0 2.2 0.0 0.6 0.9
|
|---|
| 14149 | 3 N s 1.5 0.0 0.8 0.0 1.0 2.0
|
|---|
| 14150 | 3 N pz 0.0 18.9 0.0 0.3 0.0 0.0
|
|---|
| 14151 | 3 N px 7.5 0.0 3.7 0.0 2.9 0.2
|
|---|
| 14152 | 3 N py 1.8 0.0 0.4 0.0 3.8 0.0
|
|---|
| 14153 | 3 N dz2 2.1 0.0 0.0 0.0 0.1 0.0
|
|---|
| 14154 | 3 N dxz 0.0 0.5 0.0 0.6 0.0 0.0
|
|---|
| 14155 | 3 N dyz 0.0 1.8 0.0 0.1 0.0 0.0
|
|---|
| 14156 | 3 N dx2y2 6.7 0.0 0.2 0.0 1.2 0.0
|
|---|
| 14157 | 3 N dxy 0.1 0.0 0.2 0.0 0.2 0.4
|
|---|
| 14158 | 3 N f0 0.0 0.2 0.0 0.1 0.0 0.0
|
|---|
| 14159 | 3 N f+1 0.2 0.0 0.0 0.0 0.1 0.0
|
|---|
| 14160 | 3 N f-1 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 14161 | 3 N f-2 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 14162 | 3 N f+3 0.1 0.0 0.0 0.0 0.0 0.0
|
|---|
| 14163 | 4 H s 0.2 2.4 1.5 0.4 0.2 0.3
|
|---|
| 14164 | 4 H pz 0.6 6.7 2.0 9.1 0.5 0.8
|
|---|
| 14165 | 4 H px 4.2 1.9 0.3 2.8 1.3 0.2
|
|---|
| 14166 | 4 H py 2.7 0.7 0.0 8.6 0.3 0.2
|
|---|
| 14167 | 4 H dz2 0.1 0.8 0.6 4.2 0.0 0.2
|
|---|
| 14168 | 4 H dxz 0.1 0.1 0.1 0.1 0.0 0.4
|
|---|
| 14169 | 4 H dyz 0.3 0.2 0.0 0.2 0.8 0.4
|
|---|
| 14170 | 4 H dx2y2 1.3 0.1 0.0 0.2 0.8 0.0
|
|---|
| 14171 | 4 H dxy 0.0 0.1 0.2 0.8 0.0 0.1
|
|---|
| 14172 | 5 H s 0.2 2.4 1.6 0.4 0.2 0.3
|
|---|
| 14173 | 5 H pz 0.6 6.7 1.9 9.0 0.5 0.8
|
|---|
| 14174 | 5 H px 4.2 1.9 0.3 2.8 1.3 0.2
|
|---|
| 14175 | 5 H py 2.7 0.7 0.0 8.6 0.3 0.2
|
|---|
| 14176 | 5 H dz2 0.1 0.8 0.6 4.2 0.0 0.2
|
|---|
| 14177 | 5 H dxz 0.1 0.1 0.1 0.1 0.0 0.4
|
|---|
| 14178 | 5 H dyz 0.3 0.2 0.0 0.2 0.8 0.4
|
|---|
| 14179 | 5 H dx2y2 1.3 0.1 0.0 0.2 0.8 0.0
|
|---|
| 14180 | 5 H dxy 0.0 0.1 0.2 0.8 0.0 0.1
|
|---|
| 14181 | 6 C s 10.3 0.0 9.0 0.0 1.0 0.8
|
|---|
| 14182 | 6 C pz 0.0 4.0 0.0 0.5 0.0 0.0
|
|---|
| 14183 | 6 C px 5.1 0.0 0.7 0.0 1.8 0.4
|
|---|
| 14184 | 6 C py 0.2 0.0 3.2 0.0 1.5 0.4
|
|---|
| 14185 | 6 C dz2 2.3 0.0 0.2 0.0 3.4 0.4
|
|---|
| 14186 | 6 C dxz 0.0 0.3 0.0 1.9 0.0 0.0
|
|---|
| 14187 | 6 C dyz 0.0 1.5 0.0 0.2 0.0 0.0
|
|---|
| 14188 | 6 C dx2y2 0.4 0.0 0.3 0.0 0.1 0.9
|
|---|
| 14189 | 6 C dxy 0.5 0.0 0.2 0.0 1.0 0.0
|
|---|
| 14190 | 6 C f0 0.0 0.2 0.0 0.3 0.0 0.0
|
|---|
| 14191 | 6 C f+1 0.3 0.0 0.0 0.0 0.2 0.0
|
|---|
| 14192 | 6 C f-1 0.1 0.0 0.2 0.0 0.0 0.0
|
|---|
| 14193 | 6 C f+2 0.0 0.3 0.0 0.0 0.0 0.0
|
|---|
| 14194 | 6 C f-2 0.0 0.3 0.0 0.6 0.0 0.0
|
|---|
| 14195 | 6 C f+3 0.1 0.0 0.2 0.0 0.0 0.0
|
|---|
| 14196 | 6 C f-3 0.2 0.0 0.1 0.0 0.2 0.0
|
|---|
| 14197 | 7 H s 0.8 0.0 10.5 0.0 0.9 0.4
|
|---|
| 14198 | 7 H pz 0.0 5.5 0.0 0.4 0.0 0.0
|
|---|
| 14199 | 7 H px 0.9 0.0 1.9 0.0 1.6 3.7
|
|---|
| 14200 | 7 H py 2.5 0.0 3.3 0.0 2.4 1.2
|
|---|
| 14201 | 7 H dz2 0.1 0.0 1.1 0.0 2.5 0.2
|
|---|
| 14202 | 7 H dxz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 14203 | 7 H dyz 0.0 0.7 0.0 0.1 0.0 0.0
|
|---|
| 14204 | 7 H dx2y2 0.0 0.0 0.3 0.0 1.5 1.0
|
|---|
| 14205 | 7 H dxy 1.2 0.0 1.2 0.0 0.9 0.2
|
|---|
| 14206 | 8 H s 3.4 2.9 2.2 0.2 0.6 0.3
|
|---|
| 14207 | 8 H pz 3.6 1.0 1.6 6.0 3.3 2.1
|
|---|
| 14208 | 8 H px 2.8 2.2 4.2 1.2 1.8 0.3
|
|---|
| 14209 | 8 H py 0.2 4.3 8.2 7.1 0.3 1.1
|
|---|
| 14210 | 8 H dz2 0.2 0.1 0.1 2.5 0.2 0.1
|
|---|
| 14211 | 8 H dxz 0.3 0.1 0.6 0.0 2.5 0.4
|
|---|
| 14212 | 8 H dyz 0.1 0.8 1.1 0.2 0.1 0.4
|
|---|
| 14213 | 8 H dx2y2 0.0 0.1 0.8 0.5 0.5 0.7
|
|---|
| 14214 | 8 H dxy 0.6 0.9 0.0 1.0 0.0 0.1
|
|---|
| 14215 | 9 H s 3.4 2.8 2.2 0.2 0.6 0.3
|
|---|
| 14216 | 9 H pz 3.6 1.0 1.6 6.0 3.3 2.1
|
|---|
| 14217 | 9 H px 2.8 2.2 4.2 1.2 1.8 0.3
|
|---|
| 14218 | 9 H py 0.2 4.3 8.1 7.1 0.3 1.1
|
|---|
| 14219 | 9 H dz2 0.2 0.1 0.1 2.5 0.2 0.1
|
|---|
| 14220 | 9 H dxz 0.3 0.1 0.6 0.0 2.5 0.4
|
|---|
| 14221 | 9 H dyz 0.1 0.8 1.1 0.2 0.1 0.4
|
|---|
| 14222 | 9 H dx2y2 0.0 0.1 0.8 0.5 0.5 0.7
|
|---|
| 14223 | 9 H dxy 0.6 0.9 0.0 1.0 0.0 0.1
|
|---|
| 14224 |
|
|---|
| 14225 | 60 61 62 63 64 65
|
|---|
| 14226 | 0.42837 0.43023 0.43453 0.44768 0.45085 0.45686
|
|---|
| 14227 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 14228 | -------- -------- -------- -------- -------- --------
|
|---|
| 14229 | 0 S s 0.5 0.0 7.2 0.0 0.1 0.0
|
|---|
| 14230 | 0 S pz 0.0 1.2 0.0 2.1 0.0 0.0
|
|---|
| 14231 | 0 S px 1.3 0.0 4.5 0.0 0.7 0.0
|
|---|
| 14232 | 0 S py 0.1 0.0 0.7 0.0 0.2 0.0
|
|---|
| 14233 | 0 S dz2 0.5 0.0 5.4 0.0 0.3 0.0
|
|---|
| 14234 | 0 S dxz 0.0 10.6 0.0 6.6 0.0 0.2
|
|---|
| 14235 | 0 S dyz 0.0 17.6 0.0 1.0 0.0 7.2
|
|---|
| 14236 | 0 S dx2y2 7.0 0.0 5.8 0.0 0.2 0.0
|
|---|
| 14237 | 0 S dxy 0.5 0.0 10.2 0.0 1.0 0.0
|
|---|
| 14238 | 0 S f0 0.0 0.1 0.0 2.0 0.0 0.1
|
|---|
| 14239 | 0 S f+1 0.1 0.0 0.7 0.0 0.1 0.0
|
|---|
| 14240 | 0 S f-1 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 14241 | 0 S f+2 0.0 3.6 0.0 4.9 0.0 0.2
|
|---|
| 14242 | 0 S f-2 0.0 0.8 0.0 1.0 0.0 0.1
|
|---|
| 14243 | 0 S f+3 1.2 0.0 3.5 0.0 0.0 0.0
|
|---|
| 14244 | 0 S f-3 2.9 0.0 1.0 0.0 0.1 0.0
|
|---|
| 14245 | 1 H s 0.4 0.0 10.0 0.0 0.4 0.0
|
|---|
| 14246 | 1 H pz 0.0 2.0 0.0 27.8 0.0 0.3
|
|---|
| 14247 | 1 H px 2.0 0.0 8.0 0.0 0.3 0.0
|
|---|
| 14248 | 1 H py 11.1 0.0 3.4 0.0 1.1 0.0
|
|---|
| 14249 | 1 H dz2 0.4 0.0 2.4 0.0 0.0 0.0
|
|---|
| 14250 | 1 H dxz 0.0 1.2 0.0 4.8 0.0 0.2
|
|---|
| 14251 | 1 H dyz 0.0 0.0 0.0 0.9 0.0 1.9
|
|---|
| 14252 | 1 H dx2y2 0.0 0.0 1.0 0.0 0.1 0.0
|
|---|
| 14253 | 1 H dxy 1.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 14254 | 2 H s 0.9 0.0 2.6 0.0 1.5 0.0
|
|---|
| 14255 | 2 H pz 0.0 5.3 0.0 0.5 0.0 3.5
|
|---|
| 14256 | 2 H px 5.0 0.0 0.3 0.0 0.6 0.0
|
|---|
| 14257 | 2 H py 0.7 0.0 4.0 0.0 0.5 0.0
|
|---|
| 14258 | 2 H dz2 0.2 0.0 1.1 0.0 0.0 0.0
|
|---|
| 14259 | 2 H dxz 0.0 1.0 0.0 0.3 0.0 0.0
|
|---|
| 14260 | 2 H dyz 0.0 2.3 0.0 0.0 0.0 1.8
|
|---|
| 14261 | 2 H dx2y2 1.1 0.0 0.1 0.0 0.5 0.0
|
|---|
| 14262 | 2 H dxy 2.0 0.0 0.3 0.0 0.2 0.0
|
|---|
| 14263 | 3 N s 1.1 0.0 3.2 0.0 3.6 0.0
|
|---|
| 14264 | 3 N pz 0.0 1.0 0.0 0.2 0.0 6.3
|
|---|
| 14265 | 3 N px 1.1 0.0 1.2 0.0 5.2 0.0
|
|---|
| 14266 | 3 N py 1.9 0.0 0.3 0.0 0.1 0.0
|
|---|
| 14267 | 3 N dz2 1.1 0.0 0.0 0.0 2.6 0.0
|
|---|
| 14268 | 3 N dxz 0.0 2.4 0.0 4.1 0.0 2.1
|
|---|
| 14269 | 3 N dyz 0.0 0.2 0.0 0.4 0.0 0.8
|
|---|
| 14270 | 3 N dx2y2 0.1 0.0 3.6 0.0 0.0 0.0
|
|---|
| 14271 | 3 N dxy 2.2 0.0 1.6 0.0 0.3 0.0
|
|---|
| 14272 | 3 N f+2 0.0 0.1 0.0 0.0 0.0 0.3
|
|---|
| 14273 | 3 N f-2 0.0 0.1 0.0 0.6 0.0 0.1
|
|---|
| 14274 | 3 N f+3 0.3 0.0 0.1 0.0 0.1 0.0
|
|---|
| 14275 | 3 N f-3 0.0 0.0 0.3 0.0 0.1 0.0
|
|---|
| 14276 | 4 H s 0.8 0.1 0.1 1.3 1.3 1.4
|
|---|
| 14277 | 4 H pz 1.0 0.5 0.2 0.4 7.8 0.7
|
|---|
| 14278 | 4 H px 3.2 1.1 0.1 2.2 0.8 3.4
|
|---|
| 14279 | 4 H py 2.1 0.3 1.2 0.4 1.1 0.6
|
|---|
| 14280 | 4 H dz2 0.1 0.4 0.0 1.3 0.3 0.0
|
|---|
| 14281 | 4 H dxz 1.5 0.0 0.2 0.0 0.1 0.1
|
|---|
| 14282 | 4 H dyz 0.0 0.0 0.3 0.9 1.7 0.0
|
|---|
| 14283 | 4 H dx2y2 1.3 1.4 0.0 0.3 0.3 1.5
|
|---|
| 14284 | 4 H dxy 0.7 0.0 0.3 0.3 0.3 0.5
|
|---|
| 14285 | 5 H s 0.8 0.1 0.1 1.3 1.3 1.4
|
|---|
| 14286 | 5 H pz 1.0 0.5 0.2 0.4 7.8 0.7
|
|---|
| 14287 | 5 H px 3.2 1.1 0.1 2.2 0.8 3.4
|
|---|
| 14288 | 5 H py 2.1 0.3 1.1 0.4 1.1 0.6
|
|---|
| 14289 | 5 H dz2 0.1 0.4 0.0 1.3 0.3 0.0
|
|---|
| 14290 | 5 H dxz 1.5 0.0 0.2 0.0 0.1 0.2
|
|---|
| 14291 | 5 H dyz 0.0 0.0 0.3 0.9 1.8 0.0
|
|---|
| 14292 | 5 H dx2y2 1.3 1.4 0.0 0.3 0.3 1.5
|
|---|
| 14293 | 5 H dxy 0.7 0.0 0.3 0.3 0.3 0.5
|
|---|
| 14294 | 6 C s 3.2 0.0 0.7 0.0 0.1 0.0
|
|---|
| 14295 | 6 C pz 0.0 2.1 0.0 0.9 0.0 3.3
|
|---|
| 14296 | 6 C px 0.3 0.0 0.5 0.0 2.3 0.0
|
|---|
| 14297 | 6 C py 0.7 0.0 1.2 0.0 0.4 0.0
|
|---|
| 14298 | 6 C dz2 0.0 0.0 0.0 0.0 3.0 0.0
|
|---|
| 14299 | 6 C dxz 0.0 6.4 0.0 2.6 0.0 9.9
|
|---|
| 14300 | 6 C dyz 0.0 1.1 0.0 0.9 0.0 6.4
|
|---|
| 14301 | 6 C dx2y2 1.0 0.0 0.8 0.0 1.2 0.0
|
|---|
| 14302 | 6 C dxy 1.0 0.0 0.1 0.0 12.9 0.0
|
|---|
| 14303 | 6 C f+1 0.0 0.0 0.0 0.0 0.3 0.0
|
|---|
| 14304 | 6 C f-1 0.1 0.0 0.0 0.0 0.3 0.0
|
|---|
| 14305 | 6 C f+2 0.0 0.1 0.0 0.1 0.0 0.4
|
|---|
| 14306 | 6 C f-2 0.0 0.0 0.0 0.3 0.0 0.2
|
|---|
| 14307 | 6 C f+3 0.0 0.0 0.3 0.0 0.7 0.0
|
|---|
| 14308 | 6 C f-3 0.0 0.0 0.1 0.0 0.1 0.0
|
|---|
| 14309 | 7 H s 0.5 0.0 0.4 0.0 1.1 0.0
|
|---|
| 14310 | 7 H pz 0.0 12.1 0.0 4.6 0.0 1.3
|
|---|
| 14311 | 7 H px 0.3 0.0 2.6 0.0 2.4 0.0
|
|---|
| 14312 | 7 H py 3.2 0.0 1.1 0.0 3.8 0.0
|
|---|
| 14313 | 7 H dz2 0.3 0.0 0.1 0.0 0.1 0.0
|
|---|
| 14314 | 7 H dxz 0.0 2.6 0.0 0.3 0.0 1.7
|
|---|
| 14315 | 7 H dyz 0.0 1.8 0.0 3.7 0.0 3.4
|
|---|
| 14316 | 7 H dx2y2 0.5 0.0 1.1 0.0 0.5 0.0
|
|---|
| 14317 | 7 H dxy 0.7 0.0 0.1 0.0 0.1 0.0
|
|---|
| 14318 | 8 H s 1.6 1.7 1.0 1.7 0.4 0.8
|
|---|
| 14319 | 8 H pz 3.3 0.5 0.0 0.4 2.6 1.2
|
|---|
| 14320 | 8 H px 1.3 2.2 0.0 1.0 0.9 10.9
|
|---|
| 14321 | 8 H py 0.2 1.9 0.2 3.4 2.4 0.1
|
|---|
| 14322 | 8 H dz2 0.4 0.1 0.0 0.0 0.1 0.0
|
|---|
| 14323 | 8 H dxz 1.1 1.3 0.0 0.6 0.0 0.3
|
|---|
| 14324 | 8 H dyz 1.3 0.3 0.1 0.1 3.5 0.0
|
|---|
| 14325 | 8 H dx2y2 0.6 0.3 0.4 0.4 0.0 1.4
|
|---|
| 14326 | 8 H dxy 0.1 0.0 0.0 0.1 1.5 1.2
|
|---|
| 14327 | 9 H s 1.6 1.7 1.0 1.7 0.4 0.8
|
|---|
| 14328 | 9 H pz 3.3 0.5 0.0 0.4 2.6 1.2
|
|---|
| 14329 | 9 H px 1.3 2.2 0.0 1.0 0.9 10.9
|
|---|
| 14330 | 9 H py 0.2 1.8 0.2 3.4 2.4 0.1
|
|---|
| 14331 | 9 H dz2 0.4 0.1 0.0 0.0 0.1 0.0
|
|---|
| 14332 | 9 H dxz 1.1 1.3 0.0 0.6 0.0 0.3
|
|---|
| 14333 | 9 H dyz 1.3 0.3 0.1 0.1 3.5 0.0
|
|---|
| 14334 | 9 H dx2y2 0.6 0.3 0.4 0.4 0.0 1.4
|
|---|
| 14335 | 9 H dxy 0.1 0.0 0.0 0.1 1.5 1.2
|
|---|
| 14336 |
|
|---|
| 14337 | 66 67 68 69 70 71
|
|---|
| 14338 | 0.46758 0.46861 0.48476 0.50048 0.50378 0.50644
|
|---|
| 14339 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 14340 | -------- -------- -------- -------- -------- --------
|
|---|
| 14341 | 0 S s 0.0 0.7 1.4 0.5 0.0 3.5
|
|---|
| 14342 | 0 S pz 0.2 0.0 0.0 0.0 0.4 0.0
|
|---|
| 14343 | 0 S px 0.0 0.4 0.2 0.9 0.0 1.0
|
|---|
| 14344 | 0 S py 0.0 1.1 0.3 0.1 0.0 0.2
|
|---|
| 14345 | 0 S dz2 0.0 0.4 0.1 1.7 0.0 2.6
|
|---|
| 14346 | 0 S dxz 2.5 0.0 0.0 0.0 0.4 0.0
|
|---|
| 14347 | 0 S dyz 0.6 0.0 0.0 0.0 0.9 0.0
|
|---|
| 14348 | 0 S dx2y2 0.0 1.8 0.7 1.3 0.0 2.6
|
|---|
| 14349 | 0 S dxy 0.0 0.3 6.4 2.0 0.0 5.3
|
|---|
| 14350 | 0 S f+1 0.0 0.7 0.0 3.0 0.0 0.1
|
|---|
| 14351 | 0 S f-1 0.0 0.1 1.2 0.4 0.0 0.6
|
|---|
| 14352 | 0 S f+2 0.0 0.0 0.0 0.0 0.5 0.0
|
|---|
| 14353 | 0 S f-2 0.0 0.0 0.0 0.0 0.9 0.0
|
|---|
| 14354 | 0 S f+3 0.0 0.4 0.0 0.6 0.0 0.4
|
|---|
| 14355 | 0 S f-3 0.0 0.1 0.4 0.3 0.0 2.8
|
|---|
| 14356 | 1 H s 0.0 0.3 0.4 3.6 0.0 0.8
|
|---|
| 14357 | 1 H pz 2.3 0.0 0.0 0.0 4.4 0.0
|
|---|
| 14358 | 1 H px 0.0 1.4 0.4 1.4 0.0 1.7
|
|---|
| 14359 | 1 H py 0.0 0.1 2.7 2.0 0.0 1.5
|
|---|
| 14360 | 1 H dz2 0.0 0.3 0.8 2.0 0.0 1.2
|
|---|
| 14361 | 1 H dxz 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 14362 | 1 H dyz 0.2 0.0 0.0 0.0 0.7 0.0
|
|---|
| 14363 | 1 H dx2y2 0.0 0.1 0.3 0.0 0.0 0.0
|
|---|
| 14364 | 1 H dxy 0.0 0.0 0.0 0.2 0.0 0.8
|
|---|
| 14365 | 2 H s 0.0 2.9 2.7 0.4 0.0 5.0
|
|---|
| 14366 | 2 H pz 0.1 0.0 0.0 0.0 0.3 0.0
|
|---|
| 14367 | 2 H px 0.0 0.2 3.0 1.1 0.0 1.5
|
|---|
| 14368 | 2 H py 0.0 1.0 0.8 0.1 0.0 1.7
|
|---|
| 14369 | 2 H dz2 0.0 0.0 0.0 0.2 0.0 1.0
|
|---|
| 14370 | 2 H dxz 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 14371 | 2 H dyz 0.0 0.0 0.0 0.0 0.4 0.0
|
|---|
| 14372 | 2 H dx2y2 0.0 0.0 0.4 0.4 0.0 0.6
|
|---|
| 14373 | 2 H dxy 0.0 0.0 0.9 0.2 0.0 0.9
|
|---|
| 14374 | 3 N s 0.0 4.0 1.0 0.8 0.0 1.7
|
|---|
| 14375 | 3 N pz 5.2 0.0 0.0 0.0 3.7 0.0
|
|---|
| 14376 | 3 N px 0.0 1.5 0.8 0.0 0.0 1.1
|
|---|
| 14377 | 3 N py 0.0 2.1 1.5 1.9 0.0 1.4
|
|---|
| 14378 | 3 N dz2 0.0 4.3 3.0 7.1 0.0 0.3
|
|---|
| 14379 | 3 N dxz 15.6 0.0 0.0 0.0 1.5 0.0
|
|---|
| 14380 | 3 N dyz 5.5 0.0 0.0 0.0 0.1 0.0
|
|---|
| 14381 | 3 N dx2y2 0.0 0.4 2.6 1.1 0.0 0.1
|
|---|
| 14382 | 3 N dxy 0.0 0.5 0.2 1.0 0.0 0.9
|
|---|
| 14383 | 3 N f0 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 14384 | 3 N f+1 0.0 0.4 0.0 0.0 0.0 0.1
|
|---|
| 14385 | 3 N f-1 0.0 0.3 0.0 0.1 0.0 0.1
|
|---|
| 14386 | 3 N f+2 0.3 0.0 0.0 0.0 0.2 0.0
|
|---|
| 14387 | 3 N f-2 0.4 0.0 0.0 0.0 0.0 0.0
|
|---|
| 14388 | 3 N f+3 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 14389 | 3 N f-3 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 14390 | 4 H s 4.1 2.4 0.3 0.5 0.5 0.8
|
|---|
| 14391 | 4 H pz 7.6 7.9 1.5 0.3 0.7 0.8
|
|---|
| 14392 | 4 H px 4.7 5.5 0.1 0.3 0.5 1.8
|
|---|
| 14393 | 4 H py 2.9 0.1 0.1 0.5 0.9 2.6
|
|---|
| 14394 | 4 H dz2 1.4 0.3 0.0 0.0 0.3 0.2
|
|---|
| 14395 | 4 H dxz 0.0 0.7 1.1 0.0 0.1 0.5
|
|---|
| 14396 | 4 H dyz 0.1 0.1 0.2 0.0 0.6 0.6
|
|---|
| 14397 | 4 H dx2y2 0.0 0.2 2.2 0.3 2.1 0.0
|
|---|
| 14398 | 4 H dxy 1.8 0.7 0.1 1.7 0.1 1.0
|
|---|
| 14399 | 5 H s 4.1 2.4 0.3 0.5 0.5 0.8
|
|---|
| 14400 | 5 H pz 7.6 8.0 1.5 0.3 0.7 0.8
|
|---|
| 14401 | 5 H px 4.6 5.5 0.1 0.3 0.5 1.8
|
|---|
| 14402 | 5 H py 2.9 0.1 0.1 0.5 0.9 2.6
|
|---|
| 14403 | 5 H dz2 1.4 0.3 0.0 0.0 0.3 0.2
|
|---|
| 14404 | 5 H dxz 0.0 0.7 1.1 0.0 0.1 0.5
|
|---|
| 14405 | 5 H dyz 0.1 0.1 0.2 0.0 0.6 0.6
|
|---|
| 14406 | 5 H dx2y2 0.0 0.2 2.2 0.3 2.1 0.0
|
|---|
| 14407 | 5 H dxy 1.8 0.7 0.1 1.7 0.1 1.0
|
|---|
| 14408 | 6 C s 0.0 0.1 1.1 0.3 0.0 0.4
|
|---|
| 14409 | 6 C pz 0.9 0.0 0.0 0.0 4.4 0.0
|
|---|
| 14410 | 6 C px 0.0 1.6 1.6 1.0 0.0 0.2
|
|---|
| 14411 | 6 C py 0.0 0.1 3.2 2.2 0.0 3.1
|
|---|
| 14412 | 6 C dz2 0.0 7.0 2.1 5.9 0.0 0.5
|
|---|
| 14413 | 6 C dxz 1.2 0.0 0.0 0.0 7.6 0.0
|
|---|
| 14414 | 6 C dyz 3.0 0.0 0.0 0.0 3.4 0.0
|
|---|
| 14415 | 6 C dx2y2 0.0 4.1 2.2 2.7 0.0 3.1
|
|---|
| 14416 | 6 C dxy 0.0 1.0 1.0 13.7 0.0 1.0
|
|---|
| 14417 | 6 C f0 0.1 0.0 0.0 0.0 0.1 0.0
|
|---|
| 14418 | 6 C f+1 0.0 0.2 0.1 0.0 0.0 0.0
|
|---|
| 14419 | 6 C f-1 0.0 2.4 0.2 0.0 0.0 0.4
|
|---|
| 14420 | 6 C f+2 0.5 0.0 0.0 0.0 0.3 0.0
|
|---|
| 14421 | 6 C f-2 1.9 0.0 0.0 0.0 0.1 0.0
|
|---|
| 14422 | 6 C f+3 0.0 0.0 0.1 1.7 0.0 0.2
|
|---|
| 14423 | 6 C f-3 0.0 0.4 0.1 0.1 0.0 0.1
|
|---|
| 14424 | 7 H s 0.0 0.9 18.7 1.7 0.0 5.2
|
|---|
| 14425 | 7 H pz 1.0 0.0 0.0 0.0 2.5 0.0
|
|---|
| 14426 | 7 H px 0.0 0.4 9.3 0.5 0.0 3.2
|
|---|
| 14427 | 7 H py 0.0 2.9 1.2 6.7 0.0 3.4
|
|---|
| 14428 | 7 H dz2 0.0 1.6 0.0 5.8 0.0 0.0
|
|---|
| 14429 | 7 H dxz 0.9 0.0 0.0 0.0 0.5 0.0
|
|---|
| 14430 | 7 H dyz 0.0 0.0 0.0 0.0 5.3 0.0
|
|---|
| 14431 | 7 H dx2y2 0.0 0.0 0.2 0.0 0.0 3.5
|
|---|
| 14432 | 7 H dxy 0.0 1.4 2.1 0.2 0.0 1.2
|
|---|
| 14433 | 8 H s 1.3 0.6 0.1 2.0 16.1 0.3
|
|---|
| 14434 | 8 H pz 2.2 4.3 0.1 0.6 2.8 0.5
|
|---|
| 14435 | 8 H px 0.9 0.3 1.1 3.0 2.8 1.4
|
|---|
| 14436 | 8 H py 1.2 0.1 2.8 0.1 0.1 2.9
|
|---|
| 14437 | 8 H dz2 0.4 0.0 0.1 0.5 0.3 0.4
|
|---|
| 14438 | 8 H dxz 0.0 0.9 0.8 1.1 0.3 0.0
|
|---|
| 14439 | 8 H dyz 0.0 0.0 1.2 0.0 0.3 2.0
|
|---|
| 14440 | 8 H dx2y2 0.0 0.7 0.2 0.1 1.1 0.3
|
|---|
| 14441 | 8 H dxy 0.1 0.3 0.2 0.4 1.0 0.5
|
|---|
| 14442 | 9 H s 1.3 0.6 0.1 2.0 16.1 0.3
|
|---|
| 14443 | 9 H pz 2.2 4.3 0.1 0.6 2.8 0.5
|
|---|
| 14444 | 9 H px 0.9 0.3 1.1 3.0 2.8 1.4
|
|---|
| 14445 | 9 H py 1.2 0.1 2.8 0.1 0.1 2.9
|
|---|
| 14446 | 9 H dz2 0.4 0.0 0.1 0.5 0.3 0.4
|
|---|
| 14447 | 9 H dxz 0.0 0.9 0.8 1.1 0.3 0.0
|
|---|
| 14448 | 9 H dyz 0.0 0.0 1.2 0.0 0.3 2.0
|
|---|
| 14449 | 9 H dx2y2 0.0 0.7 0.2 0.1 1.1 0.3
|
|---|
| 14450 | 9 H dxy 0.1 0.3 0.2 0.4 1.0 0.5
|
|---|
| 14451 |
|
|---|
| 14452 | 72 73 74 75 76 77
|
|---|
| 14453 | 0.52950 0.53603 0.54311 0.58035 0.60086 0.60861
|
|---|
| 14454 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 14455 | -------- -------- -------- -------- -------- --------
|
|---|
| 14456 | 0 S s 0.4 0.0 0.1 4.4 4.0 0.7
|
|---|
| 14457 | 0 S pz 0.0 18.8 0.0 0.0 0.0 0.0
|
|---|
| 14458 | 0 S px 1.3 0.0 0.4 11.5 2.0 0.4
|
|---|
| 14459 | 0 S py 0.7 0.0 0.8 3.8 18.1 0.2
|
|---|
| 14460 | 0 S dz2 0.3 0.0 7.3 1.0 1.5 0.7
|
|---|
| 14461 | 0 S dxz 0.0 1.6 0.0 0.0 0.0 0.0
|
|---|
| 14462 | 0 S dyz 0.0 3.6 0.0 0.0 0.0 0.0
|
|---|
| 14463 | 0 S dx2y2 0.3 0.0 0.4 12.0 17.1 0.3
|
|---|
| 14464 | 0 S dxy 0.1 0.0 2.3 1.2 0.1 1.0
|
|---|
| 14465 | 0 S f+1 0.6 0.0 0.1 0.0 0.1 1.8
|
|---|
| 14466 | 0 S f-1 0.0 0.0 1.4 0.1 3.9 0.0
|
|---|
| 14467 | 0 S f-2 0.0 0.5 0.0 0.0 0.0 0.0
|
|---|
| 14468 | 0 S f+3 0.0 0.0 3.9 0.0 1.3 0.8
|
|---|
| 14469 | 0 S f-3 0.0 0.0 3.1 4.9 0.1 3.8
|
|---|
| 14470 | 1 H s 0.8 0.0 2.7 2.4 5.4 3.1
|
|---|
| 14471 | 1 H pz 0.0 4.4 0.0 0.0 0.0 0.0
|
|---|
| 14472 | 1 H px 0.2 0.0 2.4 14.9 0.3 6.3
|
|---|
| 14473 | 1 H py 0.2 0.0 5.2 0.1 0.4 0.2
|
|---|
| 14474 | 1 H dz2 0.1 0.0 0.2 0.1 0.0 1.3
|
|---|
| 14475 | 1 H dyz 0.0 1.6 0.0 0.0 0.0 0.0
|
|---|
| 14476 | 1 H dx2y2 0.2 0.0 1.7 0.4 0.3 0.0
|
|---|
| 14477 | 1 H dxy 0.0 0.0 0.1 0.2 3.0 0.0
|
|---|
| 14478 | 2 H s 1.0 0.0 4.5 0.6 4.4 0.4
|
|---|
| 14479 | 2 H pz 0.0 0.6 0.0 0.0 0.0 0.0
|
|---|
| 14480 | 2 H px 0.1 0.0 1.7 0.7 0.4 0.3
|
|---|
| 14481 | 2 H py 1.0 0.0 0.6 0.6 2.1 0.0
|
|---|
| 14482 | 2 H dz2 0.3 0.0 0.2 0.1 2.5 0.2
|
|---|
| 14483 | 2 H dxz 0.0 0.2 0.0 0.0 0.0 0.0
|
|---|
| 14484 | 2 H dyz 0.0 0.3 0.0 0.0 0.0 0.0
|
|---|
| 14485 | 2 H dx2y2 0.4 0.0 3.1 0.4 0.0 0.3
|
|---|
| 14486 | 2 H dxy 0.1 0.0 0.2 1.8 0.8 1.1
|
|---|
| 14487 | 3 N s 4.9 0.0 1.0 3.9 1.7 0.1
|
|---|
| 14488 | 3 N pz 0.0 1.8 0.0 0.0 0.0 0.0
|
|---|
| 14489 | 3 N px 1.8 0.0 0.6 0.4 0.2 0.6
|
|---|
| 14490 | 3 N py 4.9 0.0 0.3 0.4 2.1 5.5
|
|---|
| 14491 | 3 N dz2 0.8 0.0 0.4 3.4 1.3 4.1
|
|---|
| 14492 | 3 N dxz 0.0 1.0 0.0 0.0 0.0 0.0
|
|---|
| 14493 | 3 N dyz 0.0 0.9 0.0 0.0 0.0 0.0
|
|---|
| 14494 | 3 N dx2y2 0.7 0.0 1.1 0.5 4.4 2.7
|
|---|
| 14495 | 3 N dxy 1.1 0.0 0.2 2.8 1.7 8.6
|
|---|
| 14496 | 3 N f+1 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 14497 | 3 N f-1 0.1 0.0 0.1 0.3 0.0 0.1
|
|---|
| 14498 | 3 N f+3 0.0 0.0 0.1 0.0 0.1 0.0
|
|---|
| 14499 | 4 H s 1.5 4.3 0.1 1.1 1.1 0.6
|
|---|
| 14500 | 4 H pz 0.1 1.0 0.2 0.5 0.1 0.5
|
|---|
| 14501 | 4 H px 0.6 0.0 0.1 0.1 0.2 0.8
|
|---|
| 14502 | 4 H py 2.1 0.0 0.4 1.3 0.0 1.5
|
|---|
| 14503 | 4 H dz2 0.0 0.1 0.3 0.3 0.1 0.1
|
|---|
| 14504 | 4 H dxz 0.4 1.3 0.1 0.1 1.3 0.0
|
|---|
| 14505 | 4 H dyz 0.3 0.2 1.0 0.9 0.1 1.6
|
|---|
| 14506 | 4 H dx2y2 0.6 0.6 0.2 0.3 0.0 0.7
|
|---|
| 14507 | 4 H dxy 0.7 0.1 0.5 0.1 0.4 0.8
|
|---|
| 14508 | 5 H s 1.5 4.3 0.1 1.1 1.1 0.6
|
|---|
| 14509 | 5 H pz 0.1 1.0 0.2 0.5 0.1 0.5
|
|---|
| 14510 | 5 H px 0.6 0.0 0.1 0.1 0.2 0.8
|
|---|
| 14511 | 5 H py 2.1 0.0 0.4 1.3 0.0 1.5
|
|---|
| 14512 | 5 H dz2 0.0 0.1 0.3 0.3 0.1 0.1
|
|---|
| 14513 | 5 H dxz 0.4 1.3 0.1 0.1 1.3 0.0
|
|---|
| 14514 | 5 H dyz 0.3 0.2 1.0 0.9 0.1 1.6
|
|---|
| 14515 | 5 H dx2y2 0.6 0.6 0.2 0.3 0.0 0.7
|
|---|
| 14516 | 5 H dxy 0.7 0.1 0.5 0.1 0.4 0.8
|
|---|
| 14517 | 6 C s 0.8 0.0 0.5 1.1 0.3 1.3
|
|---|
| 14518 | 6 C pz 0.0 0.5 0.0 0.0 0.0 0.0
|
|---|
| 14519 | 6 C px 0.7 0.0 2.4 0.1 1.9 1.7
|
|---|
| 14520 | 6 C py 7.7 0.0 0.5 2.1 0.6 5.2
|
|---|
| 14521 | 6 C dz2 6.7 0.0 2.7 0.4 0.3 3.6
|
|---|
| 14522 | 6 C dxz 0.0 2.0 0.0 0.0 0.0 0.0
|
|---|
| 14523 | 6 C dyz 0.0 18.2 0.0 0.0 0.0 0.0
|
|---|
| 14524 | 6 C dx2y2 17.0 0.0 1.4 4.3 0.3 2.2
|
|---|
| 14525 | 6 C dxy 3.6 0.0 1.3 0.0 1.1 2.0
|
|---|
| 14526 | 6 C f0 0.0 0.9 0.0 0.0 0.0 0.0
|
|---|
| 14527 | 6 C f+1 0.5 0.0 0.7 0.0 0.4 1.0
|
|---|
| 14528 | 6 C f-1 0.6 0.0 0.2 0.1 0.0 0.0
|
|---|
| 14529 | 6 C f+3 0.2 0.0 0.5 0.0 0.0 2.4
|
|---|
| 14530 | 6 C f-3 1.2 0.0 0.9 0.3 0.2 0.1
|
|---|
| 14531 | 7 H s 0.3 0.0 8.4 0.7 1.1 5.6
|
|---|
| 14532 | 7 H pz 0.0 3.1 0.0 0.0 0.0 0.0
|
|---|
| 14533 | 7 H px 0.6 0.0 1.4 2.0 1.2 0.3
|
|---|
| 14534 | 7 H py 0.9 0.0 0.8 0.3 0.3 6.1
|
|---|
| 14535 | 7 H dz2 0.2 0.0 1.3 0.5 0.0 0.0
|
|---|
| 14536 | 7 H dxz 0.0 0.5 0.0 0.0 0.0 0.0
|
|---|
| 14537 | 7 H dyz 0.0 0.7 0.0 0.0 0.0 0.0
|
|---|
| 14538 | 7 H dx2y2 0.2 0.0 0.5 0.0 0.0 0.0
|
|---|
| 14539 | 7 H dxy 0.6 0.0 0.6 0.2 0.3 1.1
|
|---|
| 14540 | 8 H s 1.2 1.6 5.0 0.1 0.5 1.7
|
|---|
| 14541 | 8 H pz 3.1 0.1 0.0 0.4 0.2 0.5
|
|---|
| 14542 | 8 H px 0.5 0.7 3.7 1.0 0.2 0.7
|
|---|
| 14543 | 8 H py 3.7 4.4 0.6 0.0 0.5 0.2
|
|---|
| 14544 | 8 H dz2 0.5 0.6 0.1 0.0 0.1 0.1
|
|---|
| 14545 | 8 H dxz 0.2 0.0 1.7 0.4 0.5 0.1
|
|---|
| 14546 | 8 H dyz 0.5 0.4 0.0 0.1 0.1 0.7
|
|---|
| 14547 | 8 H dx2y2 0.8 2.8 0.1 0.1 0.0 0.4
|
|---|
| 14548 | 8 H dxy 0.9 1.0 0.7 0.4 0.6 0.4
|
|---|
| 14549 | 9 H s 1.2 1.6 5.0 0.1 0.5 1.7
|
|---|
| 14550 | 9 H pz 3.1 0.1 0.0 0.4 0.2 0.5
|
|---|
| 14551 | 9 H px 0.5 0.7 3.7 1.0 0.2 0.7
|
|---|
| 14552 | 9 H py 3.7 4.4 0.6 0.0 0.5 0.2
|
|---|
| 14553 | 9 H dz2 0.5 0.6 0.1 0.0 0.1 0.1
|
|---|
| 14554 | 9 H dxz 0.2 0.0 1.7 0.4 0.5 0.1
|
|---|
| 14555 | 9 H dyz 0.5 0.4 0.0 0.1 0.1 0.7
|
|---|
| 14556 | 9 H dx2y2 0.8 2.9 0.1 0.1 0.0 0.4
|
|---|
| 14557 | 9 H dxy 0.9 1.0 0.7 0.4 0.6 0.4
|
|---|
| 14558 |
|
|---|
| 14559 | 78 79 80 81 82 83
|
|---|
| 14560 | 0.61242 0.61824 0.65012 0.67946 0.69525 0.70713
|
|---|
| 14561 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 14562 | -------- -------- -------- -------- -------- --------
|
|---|
| 14563 | 0 S s 0.0 0.0 0.7 0.0 3.0 1.5
|
|---|
| 14564 | 0 S pz 0.2 18.8 0.0 40.7 0.0 0.0
|
|---|
| 14565 | 0 S px 0.0 0.0 1.4 0.0 8.7 10.3
|
|---|
| 14566 | 0 S py 0.0 0.0 2.3 0.0 1.4 1.6
|
|---|
| 14567 | 0 S dz2 0.0 0.0 9.9 0.0 8.0 13.4
|
|---|
| 14568 | 0 S dxz 4.8 0.5 0.0 5.4 0.0 0.0
|
|---|
| 14569 | 0 S dyz 3.2 0.4 0.0 0.3 0.0 0.0
|
|---|
| 14570 | 0 S dx2y2 0.0 0.0 0.7 0.0 3.7 1.0
|
|---|
| 14571 | 0 S dxy 0.0 0.0 9.5 0.0 0.2 1.2
|
|---|
| 14572 | 0 S f0 0.2 1.2 0.0 10.4 0.0 0.0
|
|---|
| 14573 | 0 S f+1 0.0 0.0 7.4 0.0 0.8 1.3
|
|---|
| 14574 | 0 S f-1 0.0 0.0 3.3 0.0 0.7 0.2
|
|---|
| 14575 | 0 S f+2 2.0 0.2 0.0 3.2 0.0 0.0
|
|---|
| 14576 | 0 S f-2 2.9 0.4 0.0 1.2 0.0 0.0
|
|---|
| 14577 | 0 S f+3 0.0 0.0 0.4 0.0 1.4 0.7
|
|---|
| 14578 | 0 S f-3 0.0 0.0 0.2 0.0 0.3 0.5
|
|---|
| 14579 | 1 H s 0.0 0.0 8.7 0.0 1.8 2.5
|
|---|
| 14580 | 1 H pz 2.4 1.3 0.0 0.8 0.0 0.0
|
|---|
| 14581 | 1 H px 0.0 0.0 2.0 0.0 3.0 1.0
|
|---|
| 14582 | 1 H py 0.0 0.0 2.8 0.0 0.2 0.2
|
|---|
| 14583 | 1 H dz2 0.0 0.0 4.3 0.0 0.0 0.5
|
|---|
| 14584 | 1 H dxz 0.8 1.0 0.0 0.8 0.0 0.0
|
|---|
| 14585 | 1 H dyz 0.7 2.7 0.0 0.0 0.0 0.0
|
|---|
| 14586 | 1 H dx2y2 0.0 0.0 0.0 0.0 0.1 3.3
|
|---|
| 14587 | 1 H dxy 0.0 0.0 0.6 0.0 0.3 0.4
|
|---|
| 14588 | 2 H s 0.0 0.0 4.6 0.0 0.7 3.8
|
|---|
| 14589 | 2 H pz 1.3 0.1 0.0 0.9 0.0 0.0
|
|---|
| 14590 | 2 H px 0.0 0.0 1.6 0.0 2.5 1.0
|
|---|
| 14591 | 2 H py 0.0 0.0 0.2 0.0 0.5 0.3
|
|---|
| 14592 | 2 H dz2 0.0 0.0 2.4 0.0 1.7 2.6
|
|---|
| 14593 | 2 H dxz 2.9 0.0 0.0 0.0 0.0 0.0
|
|---|
| 14594 | 2 H dyz 0.1 0.1 0.0 0.4 0.0 0.0
|
|---|
| 14595 | 2 H dx2y2 0.0 0.0 0.1 0.0 0.1 2.1
|
|---|
| 14596 | 2 H dxy 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 14597 | 3 N s 0.0 0.0 1.2 0.0 1.3 0.7
|
|---|
| 14598 | 3 N pz 1.3 1.3 0.0 0.3 0.0 0.0
|
|---|
| 14599 | 3 N px 0.0 0.0 0.8 0.0 2.1 0.6
|
|---|
| 14600 | 3 N py 0.0 0.0 1.6 0.0 0.1 1.4
|
|---|
| 14601 | 3 N dz2 0.0 0.0 0.4 0.0 11.3 0.0
|
|---|
| 14602 | 3 N dxz 5.4 5.0 0.0 1.8 0.0 0.0
|
|---|
| 14603 | 3 N dyz 0.5 20.4 0.0 6.9 0.0 0.0
|
|---|
| 14604 | 3 N dx2y2 0.0 0.0 4.6 0.0 5.1 1.3
|
|---|
| 14605 | 3 N dxy 0.0 0.0 0.4 0.0 0.7 5.8
|
|---|
| 14606 | 3 N f0 0.3 0.2 0.0 0.0 0.0 0.0
|
|---|
| 14607 | 3 N f+1 0.0 0.0 0.0 0.0 0.3 0.8
|
|---|
| 14608 | 3 N f-1 0.0 0.0 0.3 0.0 0.6 0.2
|
|---|
| 14609 | 3 N f+2 0.1 1.2 0.0 0.9 0.0 0.0
|
|---|
| 14610 | 3 N f-2 0.5 0.1 0.0 0.0 0.0 0.0
|
|---|
| 14611 | 3 N f+3 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 14612 | 3 N f-3 0.0 0.0 0.0 0.0 0.0 1.0
|
|---|
| 14613 | 4 H s 14.2 0.5 0.2 0.1 2.7 1.0
|
|---|
| 14614 | 4 H pz 0.1 0.5 0.2 0.0 1.4 0.1
|
|---|
| 14615 | 4 H px 1.1 1.8 0.8 1.1 5.2 0.3
|
|---|
| 14616 | 4 H py 0.2 3.2 0.2 2.0 0.1 1.0
|
|---|
| 14617 | 4 H dz2 0.2 0.0 0.0 0.1 0.1 0.4
|
|---|
| 14618 | 4 H dxz 0.9 0.1 2.5 0.6 0.1 0.2
|
|---|
| 14619 | 4 H dyz 0.0 1.3 0.8 0.4 0.0 1.2
|
|---|
| 14620 | 4 H dx2y2 0.5 0.0 0.9 0.1 0.1 1.0
|
|---|
| 14621 | 4 H dxy 0.2 1.2 0.0 0.1 0.4 0.8
|
|---|
| 14622 | 5 H s 14.3 0.5 0.2 0.1 2.7 1.0
|
|---|
| 14623 | 5 H pz 0.1 0.5 0.2 0.0 1.4 0.1
|
|---|
| 14624 | 5 H px 1.1 1.8 0.8 1.1 5.2 0.3
|
|---|
| 14625 | 5 H py 0.2 3.2 0.2 2.0 0.1 1.0
|
|---|
| 14626 | 5 H dz2 0.2 0.0 0.0 0.1 0.1 0.4
|
|---|
| 14627 | 5 H dxz 0.9 0.1 2.5 0.6 0.1 0.2
|
|---|
| 14628 | 5 H dyz 0.0 1.3 0.8 0.4 0.0 1.2
|
|---|
| 14629 | 5 H dx2y2 0.5 0.0 0.9 0.1 0.1 1.0
|
|---|
| 14630 | 5 H dxy 0.2 1.2 0.0 0.1 0.4 0.8
|
|---|
| 14631 | 6 C s 0.0 0.0 0.5 0.0 0.6 2.3
|
|---|
| 14632 | 6 C pz 1.9 0.3 0.0 0.5 0.0 0.0
|
|---|
| 14633 | 6 C px 0.0 0.0 1.4 0.0 0.3 0.5
|
|---|
| 14634 | 6 C py 0.0 0.0 1.4 0.0 1.4 1.6
|
|---|
| 14635 | 6 C dz2 0.0 0.0 0.8 0.0 0.8 1.2
|
|---|
| 14636 | 6 C dxz 2.0 7.4 0.0 2.0 0.0 0.0
|
|---|
| 14637 | 6 C dyz 7.8 4.8 0.0 4.1 0.0 0.0
|
|---|
| 14638 | 6 C dx2y2 0.0 0.0 0.1 0.0 1.0 2.3
|
|---|
| 14639 | 6 C dxy 0.0 0.0 0.6 0.0 0.0 5.8
|
|---|
| 14640 | 6 C f0 0.6 0.0 0.0 0.5 0.0 0.0
|
|---|
| 14641 | 6 C f+1 0.0 0.0 1.7 0.0 0.0 3.0
|
|---|
| 14642 | 6 C f-1 0.0 0.0 0.5 0.0 0.9 0.0
|
|---|
| 14643 | 6 C f+2 1.2 0.5 0.0 0.5 0.0 0.0
|
|---|
| 14644 | 6 C f-2 0.9 0.1 0.0 0.1 0.0 0.0
|
|---|
| 14645 | 6 C f+3 0.0 0.0 0.2 0.0 0.4 0.5
|
|---|
| 14646 | 6 C f-3 0.0 0.0 0.1 0.0 3.8 0.0
|
|---|
| 14647 | 7 H s 0.0 0.0 1.8 0.0 1.0 0.9
|
|---|
| 14648 | 7 H pz 2.2 1.1 0.0 0.4 0.0 0.0
|
|---|
| 14649 | 7 H px 0.0 0.0 0.3 0.0 2.0 0.2
|
|---|
| 14650 | 7 H py 0.0 0.0 0.0 0.0 0.1 0.2
|
|---|
| 14651 | 7 H dz2 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 14652 | 7 H dxz 3.4 0.0 0.0 0.4 0.0 0.0
|
|---|
| 14653 | 7 H dyz 0.8 0.5 0.0 0.0 0.0 0.0
|
|---|
| 14654 | 7 H dx2y2 0.0 0.0 0.4 0.0 1.4 0.1
|
|---|
| 14655 | 7 H dxy 0.0 0.0 0.1 0.0 1.0 0.1
|
|---|
| 14656 | 8 H s 2.7 1.4 0.5 0.9 0.1 1.1
|
|---|
| 14657 | 8 H pz 0.2 0.3 1.7 0.3 0.2 1.1
|
|---|
| 14658 | 8 H px 0.6 0.3 0.1 0.1 0.0 0.1
|
|---|
| 14659 | 8 H py 0.5 2.7 0.2 0.9 0.1 0.2
|
|---|
| 14660 | 8 H dz2 2.6 0.1 0.1 0.4 0.0 0.1
|
|---|
| 14661 | 8 H dxz 0.0 0.0 0.0 0.5 0.2 0.2
|
|---|
| 14662 | 8 H dyz 0.2 1.3 0.4 0.5 0.1 0.4
|
|---|
| 14663 | 8 H dx2y2 0.2 0.4 0.2 0.4 0.1 0.0
|
|---|
| 14664 | 8 H dxy 0.4 0.0 0.0 0.3 1.3 0.6
|
|---|
| 14665 | 9 H s 2.7 1.4 0.5 0.9 0.1 1.1
|
|---|
| 14666 | 9 H pz 0.2 0.3 1.7 0.3 0.2 1.1
|
|---|
| 14667 | 9 H px 0.6 0.3 0.1 0.1 0.0 0.1
|
|---|
| 14668 | 9 H py 0.5 2.7 0.2 0.9 0.1 0.2
|
|---|
| 14669 | 9 H dz2 2.6 0.1 0.1 0.4 0.0 0.1
|
|---|
| 14670 | 9 H dxz 0.0 0.0 0.0 0.5 0.2 0.2
|
|---|
| 14671 | 9 H dyz 0.2 1.3 0.4 0.5 0.1 0.4
|
|---|
| 14672 | 9 H dx2y2 0.2 0.4 0.2 0.4 0.1 0.0
|
|---|
| 14673 | 9 H dxy 0.4 0.0 0.0 0.3 1.3 0.6
|
|---|
| 14674 |
|
|---|
| 14675 | 84 85 86 87 88 89
|
|---|
| 14676 | 0.73243 0.74008 0.77605 0.78100 0.79213 0.80218
|
|---|
| 14677 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 14678 | -------- -------- -------- -------- -------- --------
|
|---|
| 14679 | 0 S s 0.0 0.9 0.0 0.2 0.0 0.1
|
|---|
| 14680 | 0 S pz 0.3 0.0 2.2 0.0 0.7 0.0
|
|---|
| 14681 | 0 S px 0.0 4.9 0.0 0.1 0.0 2.3
|
|---|
| 14682 | 0 S py 0.0 2.2 0.0 7.5 0.0 0.1
|
|---|
| 14683 | 0 S dz2 0.0 4.2 0.0 0.6 0.0 1.4
|
|---|
| 14684 | 0 S dxz 0.7 0.0 39.5 0.0 14.5 0.0
|
|---|
| 14685 | 0 S dyz 53.6 0.0 1.4 0.0 0.4 0.0
|
|---|
| 14686 | 0 S dx2y2 0.0 4.6 0.0 1.0 0.0 0.5
|
|---|
| 14687 | 0 S dxy 0.0 2.4 0.0 1.3 0.0 5.7
|
|---|
| 14688 | 0 S f0 1.4 0.0 1.1 0.0 2.3 0.0
|
|---|
| 14689 | 0 S f+1 0.0 0.1 0.0 3.7 0.0 2.0
|
|---|
| 14690 | 0 S f-1 0.0 0.3 0.0 0.1 0.0 0.3
|
|---|
| 14691 | 0 S f+2 3.4 0.0 0.1 0.0 0.1 0.0
|
|---|
| 14692 | 0 S f-2 7.4 0.0 5.9 0.0 0.2 0.0
|
|---|
| 14693 | 0 S f+3 0.0 4.6 0.0 0.3 0.0 0.9
|
|---|
| 14694 | 0 S f-3 0.0 1.8 0.0 3.8 0.0 0.1
|
|---|
| 14695 | 1 H s 0.0 3.8 0.0 0.5 0.0 0.4
|
|---|
| 14696 | 1 H pz 0.0 0.0 10.6 0.0 2.2 0.0
|
|---|
| 14697 | 1 H px 0.0 1.5 0.0 2.0 0.0 2.3
|
|---|
| 14698 | 1 H py 0.0 0.3 0.0 1.4 0.0 1.2
|
|---|
| 14699 | 1 H dz2 0.0 1.1 0.0 4.1 0.0 0.2
|
|---|
| 14700 | 1 H dxz 0.1 0.0 1.8 0.0 1.2 0.0
|
|---|
| 14701 | 1 H dyz 7.7 0.0 4.4 0.0 0.1 0.0
|
|---|
| 14702 | 1 H dx2y2 0.0 0.5 0.0 2.4 0.0 1.5
|
|---|
| 14703 | 1 H dxy 0.0 0.4 0.0 2.7 0.0 0.2
|
|---|
| 14704 | 2 H s 0.0 0.1 0.0 5.3 0.0 0.5
|
|---|
| 14705 | 2 H pz 10.9 0.0 1.0 0.0 0.2 0.0
|
|---|
| 14706 | 2 H px 0.0 2.2 0.0 1.5 0.0 0.2
|
|---|
| 14707 | 2 H py 0.0 0.9 0.0 0.3 0.0 0.0
|
|---|
| 14708 | 2 H dxz 5.2 0.0 1.2 0.0 0.1 0.0
|
|---|
| 14709 | 2 H dyz 0.4 0.0 0.6 0.0 0.2 0.0
|
|---|
| 14710 | 2 H dx2y2 0.0 0.4 0.0 0.5 0.0 0.1
|
|---|
| 14711 | 2 H dxy 0.0 0.4 0.0 0.0 0.0 0.5
|
|---|
| 14712 | 3 N s 0.0 0.1 0.0 3.4 0.0 1.9
|
|---|
| 14713 | 3 N pz 0.1 0.0 3.5 0.0 0.1 0.0
|
|---|
| 14714 | 3 N px 0.0 0.4 0.0 2.6 0.0 0.5
|
|---|
| 14715 | 3 N py 0.0 0.2 0.0 2.6 0.0 4.0
|
|---|
| 14716 | 3 N dz2 0.0 0.4 0.0 0.7 0.0 3.5
|
|---|
| 14717 | 3 N dyz 0.3 0.0 2.1 0.0 1.6 0.0
|
|---|
| 14718 | 3 N dx2y2 0.0 4.5 0.0 1.2 0.0 6.2
|
|---|
| 14719 | 3 N dxy 0.0 0.2 0.0 0.1 0.0 0.7
|
|---|
| 14720 | 3 N f0 0.2 0.0 0.4 0.0 0.7 0.0
|
|---|
| 14721 | 3 N f+1 0.0 0.4 0.0 0.1 0.0 0.6
|
|---|
| 14722 | 3 N f-1 0.0 0.0 0.0 0.2 0.0 2.3
|
|---|
| 14723 | 3 N f+2 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 14724 | 3 N f-2 0.0 0.0 0.3 0.0 0.9 0.0
|
|---|
| 14725 | 3 N f+3 0.0 0.1 0.0 0.3 0.0 0.5
|
|---|
| 14726 | 3 N f-3 0.0 0.1 0.0 0.6 0.0 1.4
|
|---|
| 14727 | 4 H s 0.2 0.5 0.2 0.5 0.6 0.3
|
|---|
| 14728 | 4 H pz 0.1 1.6 0.6 0.0 0.2 0.6
|
|---|
| 14729 | 4 H px 0.0 1.0 0.2 1.0 0.4 0.3
|
|---|
| 14730 | 4 H py 0.2 0.4 1.9 1.5 1.2 1.1
|
|---|
| 14731 | 4 H dz2 0.0 0.3 0.3 0.4 0.0 0.0
|
|---|
| 14732 | 4 H dxz 0.1 0.7 0.4 0.0 1.7 2.1
|
|---|
| 14733 | 4 H dyz 0.2 0.1 0.2 0.1 0.3 1.3
|
|---|
| 14734 | 4 H dx2y2 0.1 0.1 0.0 0.2 0.2 2.8
|
|---|
| 14735 | 4 H dxy 0.0 1.0 0.0 0.1 0.1 0.1
|
|---|
| 14736 | 5 H s 0.2 0.5 0.2 0.5 0.6 0.3
|
|---|
| 14737 | 5 H pz 0.1 1.6 0.6 0.0 0.2 0.6
|
|---|
| 14738 | 5 H px 0.0 1.0 0.2 1.0 0.4 0.3
|
|---|
| 14739 | 5 H py 0.2 0.4 1.9 1.5 1.2 1.1
|
|---|
| 14740 | 5 H dz2 0.0 0.3 0.3 0.4 0.0 0.0
|
|---|
| 14741 | 5 H dxz 0.1 0.7 0.4 0.0 1.7 2.1
|
|---|
| 14742 | 5 H dyz 0.2 0.1 0.2 0.1 0.3 1.3
|
|---|
| 14743 | 5 H dx2y2 0.1 0.1 0.0 0.2 0.2 2.8
|
|---|
| 14744 | 5 H dxy 0.0 1.0 0.0 0.1 0.1 0.1
|
|---|
| 14745 | 6 C s 0.0 1.2 0.0 2.1 0.0 3.1
|
|---|
| 14746 | 6 C pz 0.5 0.0 5.9 0.0 22.4 0.0
|
|---|
| 14747 | 6 C px 0.0 9.4 0.0 0.4 0.0 3.7
|
|---|
| 14748 | 6 C py 0.0 1.5 0.0 8.4 0.0 10.6
|
|---|
| 14749 | 6 C dz2 0.0 1.0 0.0 0.3 0.0 2.0
|
|---|
| 14750 | 6 C dxz 0.6 0.0 0.3 0.0 5.3 0.0
|
|---|
| 14751 | 6 C dyz 0.2 0.0 0.4 0.0 3.2 0.0
|
|---|
| 14752 | 6 C dx2y2 0.0 0.3 0.0 0.0 0.0 0.3
|
|---|
| 14753 | 6 C dxy 0.0 10.2 0.0 1.9 0.0 1.0
|
|---|
| 14754 | 6 C f0 0.4 0.0 0.4 0.0 1.1 0.0
|
|---|
| 14755 | 6 C f+1 0.0 0.0 0.0 4.9 0.0 1.8
|
|---|
| 14756 | 6 C f-1 0.0 0.0 0.0 0.6 0.0 0.2
|
|---|
| 14757 | 6 C f+2 0.0 0.0 0.1 0.0 0.3 0.0
|
|---|
| 14758 | 6 C f-2 0.5 0.0 0.3 0.0 0.3 0.0
|
|---|
| 14759 | 6 C f+3 0.0 1.5 0.0 0.0 0.0 0.4
|
|---|
| 14760 | 6 C f-3 0.0 0.2 0.0 1.8 0.0 1.1
|
|---|
| 14761 | 7 H s 0.0 4.0 0.0 3.0 0.0 4.4
|
|---|
| 14762 | 7 H pz 1.4 0.0 0.2 0.0 4.6 0.0
|
|---|
| 14763 | 7 H px 0.0 2.8 0.0 3.2 0.0 2.2
|
|---|
| 14764 | 7 H py 0.0 1.3 0.0 1.3 0.0 0.4
|
|---|
| 14765 | 7 H dz2 0.0 0.1 0.0 0.7 0.0 0.2
|
|---|
| 14766 | 7 H dxz 0.1 0.0 0.1 0.0 0.2 0.0
|
|---|
| 14767 | 7 H dx2y2 0.0 0.1 0.0 0.2 0.0 0.5
|
|---|
| 14768 | 7 H dxy 0.0 0.6 0.0 0.1 0.0 0.1
|
|---|
| 14769 | 8 H s 0.3 0.2 0.8 2.0 3.6 1.7
|
|---|
| 14770 | 8 H pz 0.1 0.1 1.9 1.2 5.5 1.9
|
|---|
| 14771 | 8 H px 0.3 1.1 0.2 0.5 0.4 0.0
|
|---|
| 14772 | 8 H py 0.1 0.6 0.4 1.8 2.2 0.3
|
|---|
| 14773 | 8 H dz2 0.3 1.0 0.5 0.0 0.4 0.1
|
|---|
| 14774 | 8 H dxz 0.1 0.0 0.1 0.4 0.7 0.0
|
|---|
| 14775 | 8 H dyz 0.1 0.1 0.0 0.1 0.1 0.2
|
|---|
| 14776 | 8 H dx2y2 0.1 0.7 0.3 0.1 0.3 0.1
|
|---|
| 14777 | 8 H dxy 0.1 1.3 0.1 0.4 0.5 0.3
|
|---|
| 14778 | 9 H s 0.3 0.2 0.8 2.0 3.6 1.7
|
|---|
| 14779 | 9 H pz 0.1 0.1 1.9 1.2 5.5 1.9
|
|---|
| 14780 | 9 H px 0.3 1.1 0.2 0.5 0.4 0.0
|
|---|
| 14781 | 9 H py 0.1 0.6 0.4 1.8 2.2 0.3
|
|---|
| 14782 | 9 H dz2 0.3 1.0 0.5 0.0 0.4 0.1
|
|---|
| 14783 | 9 H dxz 0.1 0.0 0.1 0.4 0.7 0.0
|
|---|
| 14784 | 9 H dyz 0.1 0.1 0.0 0.1 0.1 0.2
|
|---|
| 14785 | 9 H dx2y2 0.1 0.7 0.3 0.1 0.3 0.1
|
|---|
| 14786 | 9 H dxy 0.1 1.3 0.1 0.4 0.5 0.3
|
|---|
| 14787 |
|
|---|
| 14788 | 90 91 92 93 94 95
|
|---|
| 14789 | 0.81747 0.83021 0.85438 0.86123 0.87322 0.87453
|
|---|
| 14790 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 14791 | -------- -------- -------- -------- -------- --------
|
|---|
| 14792 | 0 S s 1.0 0.0 1.3 3.3 0.6 0.0
|
|---|
| 14793 | 0 S pz 0.0 0.3 0.0 0.0 0.0 0.3
|
|---|
| 14794 | 0 S px 0.1 0.0 7.6 0.8 2.1 0.0
|
|---|
| 14795 | 0 S py 5.2 0.0 0.2 1.7 1.1 0.0
|
|---|
| 14796 | 0 S dz2 2.2 0.0 16.7 6.5 0.4 0.0
|
|---|
| 14797 | 0 S dxz 0.0 4.9 0.0 0.0 0.0 1.1
|
|---|
| 14798 | 0 S dyz 0.0 2.4 0.0 0.0 0.0 3.3
|
|---|
| 14799 | 0 S dx2y2 0.1 0.0 2.6 5.2 5.7 0.0
|
|---|
| 14800 | 0 S dxy 8.6 0.0 2.5 12.0 13.3 0.0
|
|---|
| 14801 | 0 S f0 0.0 2.2 0.0 0.0 0.0 0.4
|
|---|
| 14802 | 0 S f+1 1.4 0.0 2.6 4.3 0.1 0.0
|
|---|
| 14803 | 0 S f-1 0.4 0.0 1.3 13.7 2.4 0.0
|
|---|
| 14804 | 0 S f+2 0.0 0.0 0.0 0.0 0.0 0.4
|
|---|
| 14805 | 0 S f-2 0.0 0.1 0.0 0.0 0.0 2.0
|
|---|
| 14806 | 0 S f+3 0.4 0.0 1.5 2.7 7.8 0.0
|
|---|
| 14807 | 0 S f-3 3.4 0.0 0.2 1.6 1.4 0.0
|
|---|
| 14808 | 1 H s 0.1 0.0 8.8 0.2 0.3 0.0
|
|---|
| 14809 | 1 H pz 0.0 0.1 0.0 0.0 0.0 1.8
|
|---|
| 14810 | 1 H px 0.1 0.0 13.4 1.0 0.9 0.0
|
|---|
| 14811 | 1 H py 7.4 0.0 0.2 0.4 0.2 0.0
|
|---|
| 14812 | 1 H dz2 0.1 0.0 2.3 3.3 0.0 0.0
|
|---|
| 14813 | 1 H dxz 0.0 0.9 0.0 0.0 0.0 2.2
|
|---|
| 14814 | 1 H dyz 0.0 0.8 0.0 0.0 0.0 3.6
|
|---|
| 14815 | 1 H dx2y2 1.0 0.0 0.5 1.2 0.3 0.0
|
|---|
| 14816 | 1 H dxy 0.1 0.0 0.5 3.1 3.0 0.0
|
|---|
| 14817 | 2 H s 0.5 0.0 0.7 0.1 0.8 0.0
|
|---|
| 14818 | 2 H pz 0.0 1.2 0.0 0.0 0.0 1.3
|
|---|
| 14819 | 2 H px 0.9 0.0 0.1 0.9 0.7 0.0
|
|---|
| 14820 | 2 H py 0.2 0.0 0.1 6.5 0.9 0.0
|
|---|
| 14821 | 2 H dz2 0.2 0.0 0.3 4.7 0.5 0.0
|
|---|
| 14822 | 2 H dxz 0.0 0.0 0.0 0.0 0.0 4.1
|
|---|
| 14823 | 2 H dx2y2 0.2 0.0 0.2 3.7 0.6 0.0
|
|---|
| 14824 | 2 H dxy 0.2 0.0 0.2 0.2 1.8 0.0
|
|---|
| 14825 | 3 N s 0.2 0.0 1.2 0.0 0.4 0.0
|
|---|
| 14826 | 3 N pz 0.0 4.6 0.0 0.0 0.0 1.2
|
|---|
| 14827 | 3 N px 4.2 0.0 5.4 0.3 2.5 0.0
|
|---|
| 14828 | 3 N py 0.8 0.0 0.6 0.2 1.7 0.0
|
|---|
| 14829 | 3 N dz2 0.4 0.0 0.2 0.2 0.2 0.0
|
|---|
| 14830 | 3 N dxz 0.0 2.0 0.0 0.0 0.0 0.4
|
|---|
| 14831 | 3 N dyz 0.0 1.6 0.0 0.0 0.0 2.7
|
|---|
| 14832 | 3 N dx2y2 1.9 0.0 0.4 0.9 0.2 0.0
|
|---|
| 14833 | 3 N dxy 3.4 0.0 0.3 0.0 2.7 0.0
|
|---|
| 14834 | 3 N f0 0.0 0.6 0.0 0.0 0.0 0.0
|
|---|
| 14835 | 3 N f+1 0.5 0.0 1.8 0.2 0.0 0.0
|
|---|
| 14836 | 3 N f-1 0.8 0.0 0.1 0.1 0.0 0.0
|
|---|
| 14837 | 3 N f+2 0.0 0.4 0.0 0.0 0.0 2.6
|
|---|
| 14838 | 3 N f-2 0.0 0.6 0.0 0.0 0.0 0.9
|
|---|
| 14839 | 3 N f+3 0.7 0.0 0.0 0.2 1.1 0.0
|
|---|
| 14840 | 3 N f-3 1.2 0.0 0.6 0.1 0.1 0.0
|
|---|
| 14841 | 4 H s 4.3 7.4 0.2 0.6 0.0 0.3
|
|---|
| 14842 | 4 H pz 0.4 0.5 0.5 0.1 0.1 0.0
|
|---|
| 14843 | 4 H px 1.6 0.5 2.3 0.1 0.3 0.2
|
|---|
| 14844 | 4 H py 1.9 3.5 0.0 0.0 0.5 1.9
|
|---|
| 14845 | 4 H dz2 0.2 1.3 1.5 0.0 0.0 0.1
|
|---|
| 14846 | 4 H dxz 0.0 0.3 0.0 0.5 0.4 0.2
|
|---|
| 14847 | 4 H dyz 1.9 0.4 0.1 0.2 0.6 0.3
|
|---|
| 14848 | 4 H dx2y2 0.1 0.4 0.1 0.6 0.4 0.0
|
|---|
| 14849 | 4 H dxy 0.3 3.6 0.9 0.4 0.6 3.3
|
|---|
| 14850 | 5 H s 4.3 7.4 0.2 0.6 0.0 0.3
|
|---|
| 14851 | 5 H pz 0.4 0.5 0.5 0.1 0.1 0.0
|
|---|
| 14852 | 5 H px 1.6 0.5 2.3 0.1 0.3 0.2
|
|---|
| 14853 | 5 H py 2.0 3.5 0.0 0.0 0.5 1.9
|
|---|
| 14854 | 5 H dz2 0.2 1.3 1.5 0.0 0.0 0.1
|
|---|
| 14855 | 5 H dxz 0.0 0.3 0.0 0.5 0.4 0.2
|
|---|
| 14856 | 5 H dyz 1.9 0.4 0.1 0.2 0.6 0.3
|
|---|
| 14857 | 5 H dx2y2 0.1 0.4 0.1 0.6 0.4 0.0
|
|---|
| 14858 | 5 H dxy 0.3 3.6 0.9 0.4 0.6 3.2
|
|---|
| 14859 | 6 C s 0.7 0.0 0.2 1.2 0.6 0.0
|
|---|
| 14860 | 6 C pz 0.0 5.7 0.0 0.0 0.0 3.9
|
|---|
| 14861 | 6 C px 5.6 0.0 0.5 0.4 7.9 0.0
|
|---|
| 14862 | 6 C py 0.4 0.0 2.6 0.5 4.0 0.0
|
|---|
| 14863 | 6 C dz2 2.5 0.0 0.0 0.4 0.5 0.0
|
|---|
| 14864 | 6 C dxz 0.0 7.6 0.0 0.0 0.0 5.3
|
|---|
| 14865 | 6 C dyz 0.0 1.4 0.0 0.0 0.0 0.9
|
|---|
| 14866 | 6 C dx2y2 1.1 0.0 0.5 0.1 0.9 0.0
|
|---|
| 14867 | 6 C dxy 0.1 0.0 0.0 1.4 0.2 0.0
|
|---|
| 14868 | 6 C f0 0.0 1.5 0.0 0.0 0.0 4.0
|
|---|
| 14869 | 6 C f+1 0.1 0.0 0.8 0.1 1.1 0.0
|
|---|
| 14870 | 6 C f-1 1.8 0.0 0.1 0.4 0.7 0.0
|
|---|
| 14871 | 6 C f+2 0.0 0.1 0.0 0.0 0.0 3.2
|
|---|
| 14872 | 6 C f-2 0.0 6.9 0.0 0.0 0.0 0.7
|
|---|
| 14873 | 6 C f+3 0.3 0.0 0.1 0.8 0.1 0.0
|
|---|
| 14874 | 6 C f-3 0.1 0.0 0.1 0.2 0.2 0.0
|
|---|
| 14875 | 7 H s 3.3 0.0 0.7 4.0 1.8 0.0
|
|---|
| 14876 | 7 H pz 0.0 4.3 0.0 0.0 0.0 5.4
|
|---|
| 14877 | 7 H px 0.7 0.0 0.4 0.6 0.1 0.0
|
|---|
| 14878 | 7 H py 0.6 0.0 0.5 0.4 0.8 0.0
|
|---|
| 14879 | 7 H dz2 0.2 0.0 0.1 0.1 1.1 0.0
|
|---|
| 14880 | 7 H dxz 0.0 0.2 0.0 0.0 0.0 5.2
|
|---|
| 14881 | 7 H dyz 0.0 0.3 0.0 0.0 0.0 0.2
|
|---|
| 14882 | 7 H dx2y2 0.0 0.0 0.3 0.0 0.2 0.0
|
|---|
| 14883 | 7 H dxy 0.1 0.0 0.2 0.4 0.7 0.0
|
|---|
| 14884 | 8 H s 3.2 1.3 0.0 0.3 3.9 5.8
|
|---|
| 14885 | 8 H pz 1.5 1.1 0.2 0.1 0.3 0.5
|
|---|
| 14886 | 8 H px 0.4 0.5 0.0 0.3 3.9 2.6
|
|---|
| 14887 | 8 H py 0.7 1.5 0.4 0.2 0.5 0.8
|
|---|
| 14888 | 8 H dz2 0.3 0.0 0.0 0.2 0.2 2.1
|
|---|
| 14889 | 8 H dxz 0.0 0.5 0.6 0.2 0.0 0.2
|
|---|
| 14890 | 8 H dyz 0.3 1.2 0.3 0.4 0.3 0.4
|
|---|
| 14891 | 8 H dx2y2 0.1 0.0 0.1 0.1 0.5 0.1
|
|---|
| 14892 | 8 H dxy 0.0 0.7 1.6 0.5 0.2 2.7
|
|---|
| 14893 | 9 H s 3.2 1.3 0.0 0.3 3.9 5.8
|
|---|
| 14894 | 9 H pz 1.5 1.2 0.2 0.1 0.3 0.6
|
|---|
| 14895 | 9 H px 0.4 0.5 0.0 0.3 3.8 2.6
|
|---|
| 14896 | 9 H py 0.7 1.5 0.4 0.2 0.5 0.8
|
|---|
| 14897 | 9 H dz2 0.3 0.0 0.0 0.2 0.1 2.1
|
|---|
| 14898 | 9 H dxz 0.0 0.5 0.6 0.2 0.0 0.2
|
|---|
| 14899 | 9 H dyz 0.3 1.2 0.3 0.4 0.3 0.4
|
|---|
| 14900 | 9 H dx2y2 0.1 0.0 0.1 0.1 0.5 0.1
|
|---|
| 14901 | 9 H dxy 0.0 0.7 1.6 0.5 0.2 2.7
|
|---|
| 14902 |
|
|---|
| 14903 | 96 97 98 99 100 101
|
|---|
| 14904 | 0.88808 0.90535 0.90961 0.91120 0.91504 0.91980
|
|---|
| 14905 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 14906 | -------- -------- -------- -------- -------- --------
|
|---|
| 14907 | 0 S s 0.6 0.0 0.2 0.0 0.2 0.0
|
|---|
| 14908 | 0 S pz 0.0 1.1 0.0 0.2 0.0 0.9
|
|---|
| 14909 | 0 S px 0.5 0.0 1.8 0.0 3.5 0.0
|
|---|
| 14910 | 0 S py 1.7 0.0 0.4 0.0 4.9 0.0
|
|---|
| 14911 | 0 S dz2 3.1 0.0 0.1 0.0 1.4 0.0
|
|---|
| 14912 | 0 S dxz 0.0 1.9 0.0 0.9 0.0 0.8
|
|---|
| 14913 | 0 S dyz 0.0 10.7 0.0 0.1 0.0 6.9
|
|---|
| 14914 | 0 S dx2y2 4.3 0.0 0.8 0.0 0.8 0.0
|
|---|
| 14915 | 0 S dxy 4.4 0.0 1.0 0.0 0.2 0.0
|
|---|
| 14916 | 0 S f0 0.0 3.7 0.0 1.3 0.0 16.6
|
|---|
| 14917 | 0 S f+1 0.1 0.0 1.0 0.0 0.0 0.0
|
|---|
| 14918 | 0 S f-1 9.6 0.0 0.0 0.0 1.2 0.0
|
|---|
| 14919 | 0 S f+2 0.0 8.0 0.0 4.2 0.0 8.6
|
|---|
| 14920 | 0 S f-2 0.0 6.4 0.0 2.4 0.0 1.8
|
|---|
| 14921 | 0 S f+3 0.2 0.0 2.5 0.0 0.4 0.0
|
|---|
| 14922 | 0 S f-3 1.9 0.0 0.3 0.0 0.3 0.0
|
|---|
| 14923 | 1 H s 0.9 0.0 2.4 0.0 0.7 0.0
|
|---|
| 14924 | 1 H pz 0.0 0.4 0.0 1.2 0.0 1.3
|
|---|
| 14925 | 1 H px 0.5 0.0 1.3 0.0 0.3 0.0
|
|---|
| 14926 | 1 H py 1.5 0.0 1.7 0.0 0.4 0.0
|
|---|
| 14927 | 1 H dz2 0.3 0.0 0.1 0.0 0.5 0.0
|
|---|
| 14928 | 1 H dxz 0.0 0.5 0.0 0.0 0.0 0.0
|
|---|
| 14929 | 1 H dyz 0.0 0.1 0.0 0.3 0.0 0.0
|
|---|
| 14930 | 1 H dx2y2 0.1 0.0 0.8 0.0 0.0 0.0
|
|---|
| 14931 | 1 H dxy 0.2 0.0 0.2 0.0 0.2 0.0
|
|---|
| 14932 | 2 H s 5.2 0.0 0.6 0.0 8.1 0.0
|
|---|
| 14933 | 2 H pz 0.0 3.3 0.0 5.1 0.0 10.4
|
|---|
| 14934 | 2 H px 0.3 0.0 4.5 0.0 0.4 0.0
|
|---|
| 14935 | 2 H py 4.2 0.0 0.1 0.0 1.6 0.0
|
|---|
| 14936 | 2 H dz2 8.4 0.0 1.4 0.0 0.3 0.0
|
|---|
| 14937 | 2 H dxz 0.0 17.8 0.0 7.0 0.0 0.7
|
|---|
| 14938 | 2 H dyz 0.0 4.5 0.0 3.4 0.0 8.9
|
|---|
| 14939 | 2 H dx2y2 0.7 0.0 0.1 0.0 0.7 0.0
|
|---|
| 14940 | 2 H dxy 0.6 0.0 5.0 0.0 0.0 0.0
|
|---|
| 14941 | 3 N s 0.5 0.0 0.8 0.0 1.9 0.0
|
|---|
| 14942 | 3 N pz 0.0 0.4 0.0 10.8 0.0 1.9
|
|---|
| 14943 | 3 N px 0.6 0.0 5.3 0.0 0.2 0.0
|
|---|
| 14944 | 3 N py 0.2 0.0 0.6 0.0 3.5 0.0
|
|---|
| 14945 | 3 N dz2 0.2 0.0 0.5 0.0 0.6 0.0
|
|---|
| 14946 | 3 N dxz 0.0 1.4 0.0 0.4 0.0 1.4
|
|---|
| 14947 | 3 N dyz 0.0 0.2 0.0 0.9 0.0 0.2
|
|---|
| 14948 | 3 N dx2y2 0.6 0.0 0.4 0.0 0.5 0.0
|
|---|
| 14949 | 3 N dxy 0.5 0.0 0.1 0.0 1.5 0.0
|
|---|
| 14950 | 3 N f0 0.0 0.2 0.0 3.2 0.0 2.2
|
|---|
| 14951 | 3 N f+1 1.3 0.0 1.1 0.0 5.5 0.0
|
|---|
| 14952 | 3 N f-1 0.2 0.0 0.0 0.0 0.2 0.0
|
|---|
| 14953 | 3 N f+2 0.0 0.2 0.0 0.3 0.0 0.0
|
|---|
| 14954 | 3 N f-2 0.0 0.0 0.0 0.2 0.0 0.3
|
|---|
| 14955 | 3 N f+3 0.1 0.0 0.0 0.0 2.0 0.0
|
|---|
| 14956 | 3 N f-3 0.1 0.0 0.1 0.0 0.3 0.0
|
|---|
| 14957 | 4 H s 2.1 1.2 1.2 1.1 2.3 1.3
|
|---|
| 14958 | 4 H pz 0.3 0.1 0.5 6.2 0.9 2.0
|
|---|
| 14959 | 4 H px 0.1 0.1 1.1 1.6 0.6 1.5
|
|---|
| 14960 | 4 H py 0.1 0.2 0.4 0.1 2.6 0.8
|
|---|
| 14961 | 4 H dz2 0.3 0.3 0.3 4.0 0.0 3.1
|
|---|
| 14962 | 4 H dxz 0.6 0.0 0.0 1.1 2.9 0.6
|
|---|
| 14963 | 4 H dyz 1.2 0.3 0.2 0.5 0.1 0.8
|
|---|
| 14964 | 4 H dx2y2 0.1 0.0 0.0 0.0 0.4 0.0
|
|---|
| 14965 | 4 H dxy 0.8 0.0 0.3 0.5 1.5 0.1
|
|---|
| 14966 | 5 H s 2.1 1.2 1.2 1.1 2.3 1.3
|
|---|
| 14967 | 5 H pz 0.3 0.1 0.5 6.2 0.9 2.0
|
|---|
| 14968 | 5 H px 0.1 0.1 1.0 1.6 0.6 1.5
|
|---|
| 14969 | 5 H py 0.1 0.2 0.4 0.1 2.6 0.8
|
|---|
| 14970 | 5 H dz2 0.3 0.3 0.3 4.0 0.0 3.1
|
|---|
| 14971 | 5 H dxz 0.6 0.0 0.0 1.1 2.9 0.6
|
|---|
| 14972 | 5 H dyz 1.2 0.3 0.1 0.5 0.1 0.8
|
|---|
| 14973 | 5 H dx2y2 0.1 0.0 0.0 0.0 0.4 0.0
|
|---|
| 14974 | 5 H dxy 0.8 0.0 0.3 0.5 1.5 0.1
|
|---|
| 14975 | 6 C s 1.9 0.0 10.9 0.0 0.6 0.0
|
|---|
| 14976 | 6 C pz 0.0 0.4 0.0 0.2 0.0 0.1
|
|---|
| 14977 | 6 C px 1.4 0.0 1.9 0.0 2.9 0.0
|
|---|
| 14978 | 6 C py 5.1 0.0 3.5 0.0 0.9 0.0
|
|---|
| 14979 | 6 C dz2 1.6 0.0 0.1 0.0 4.0 0.0
|
|---|
| 14980 | 6 C dxz 0.0 0.6 0.0 5.8 0.0 0.4
|
|---|
| 14981 | 6 C dyz 0.0 0.4 0.0 1.1 0.0 0.4
|
|---|
| 14982 | 6 C dx2y2 0.8 0.0 0.2 0.0 0.7 0.0
|
|---|
| 14983 | 6 C dxy 2.4 0.0 1.5 0.0 5.3 0.0
|
|---|
| 14984 | 6 C f0 0.0 4.1 0.0 0.3 0.0 0.7
|
|---|
| 14985 | 6 C f+1 1.0 0.0 1.5 0.0 0.0 0.0
|
|---|
| 14986 | 6 C f-1 1.5 0.0 1.0 0.0 0.2 0.0
|
|---|
| 14987 | 6 C f+2 0.0 2.4 0.0 0.6 0.0 1.1
|
|---|
| 14988 | 6 C f-2 0.0 2.2 0.0 1.1 0.0 2.1
|
|---|
| 14989 | 6 C f+3 0.0 0.0 0.1 0.0 1.8 0.0
|
|---|
| 14990 | 6 C f-3 0.2 0.0 1.4 0.0 0.8 0.0
|
|---|
| 14991 | 7 H s 2.9 0.0 2.8 0.0 2.0 0.0
|
|---|
| 14992 | 7 H pz 0.0 4.1 0.0 0.5 0.0 1.7
|
|---|
| 14993 | 7 H px 0.2 0.0 0.7 0.0 3.0 0.0
|
|---|
| 14994 | 7 H py 1.6 0.0 3.9 0.0 0.3 0.0
|
|---|
| 14995 | 7 H dz2 3.5 0.0 0.1 0.0 0.2 0.0
|
|---|
| 14996 | 7 H dxz 0.0 6.9 0.0 0.4 0.0 4.5
|
|---|
| 14997 | 7 H dyz 0.0 1.3 0.0 5.8 0.0 0.2
|
|---|
| 14998 | 7 H dx2y2 0.4 0.0 3.5 0.0 3.6 0.0
|
|---|
| 14999 | 7 H dxy 0.3 0.0 0.5 0.0 0.0 0.0
|
|---|
| 15000 | 8 H s 0.8 0.2 6.8 0.4 0.2 0.2
|
|---|
| 15001 | 8 H pz 0.5 0.3 0.5 0.7 0.3 0.1
|
|---|
| 15002 | 8 H px 1.0 1.9 0.4 0.7 0.9 0.4
|
|---|
| 15003 | 8 H py 0.9 0.5 0.2 0.5 0.3 0.6
|
|---|
| 15004 | 8 H dz2 0.0 0.9 1.1 2.4 0.9 0.1
|
|---|
| 15005 | 8 H dxz 0.4 0.8 1.4 0.2 1.0 0.8
|
|---|
| 15006 | 8 H dyz 0.9 0.5 0.1 1.3 0.3 0.7
|
|---|
| 15007 | 8 H dx2y2 0.0 0.9 1.3 0.0 0.4 0.0
|
|---|
| 15008 | 8 H dxy 0.9 0.0 0.0 0.0 0.2 0.0
|
|---|
| 15009 | 9 H s 0.8 0.2 6.8 0.4 0.2 0.2
|
|---|
| 15010 | 9 H pz 0.5 0.3 0.5 0.6 0.3 0.1
|
|---|
| 15011 | 9 H px 1.1 1.9 0.4 0.7 0.9 0.4
|
|---|
| 15012 | 9 H py 0.9 0.5 0.2 0.5 0.3 0.6
|
|---|
| 15013 | 9 H dz2 0.0 0.9 1.1 2.4 0.9 0.1
|
|---|
| 15014 | 9 H dxz 0.4 0.8 1.4 0.2 1.0 0.8
|
|---|
| 15015 | 9 H dyz 0.9 0.5 0.1 1.3 0.3 0.7
|
|---|
| 15016 | 9 H dx2y2 0.0 0.9 1.3 0.0 0.4 0.0
|
|---|
| 15017 | 9 H dxy 0.9 0.0 0.0 0.0 0.2 0.0
|
|---|
| 15018 |
|
|---|
| 15019 | 102 103 104 105 106 107
|
|---|
| 15020 | 0.92410 0.94116 0.94551 0.95956 0.96415 0.97522
|
|---|
| 15021 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 15022 | -------- -------- -------- -------- -------- --------
|
|---|
| 15023 | 0 S s 1.0 0.0 1.5 0.1 0.0 1.0
|
|---|
| 15024 | 0 S pz 0.0 0.0 0.0 0.0 0.3 0.0
|
|---|
| 15025 | 0 S px 0.2 0.0 3.0 1.1 0.0 0.4
|
|---|
| 15026 | 0 S py 3.4 0.0 4.7 0.9 0.0 1.3
|
|---|
| 15027 | 0 S dz2 4.2 0.0 1.6 0.8 0.0 0.7
|
|---|
| 15028 | 0 S dxz 0.0 2.0 0.0 0.0 0.3 0.0
|
|---|
| 15029 | 0 S dyz 0.0 1.8 0.0 0.0 0.5 0.0
|
|---|
| 15030 | 0 S dx2y2 0.3 0.0 0.6 0.6 0.0 0.2
|
|---|
| 15031 | 0 S dxy 1.2 0.0 0.2 0.7 0.0 0.2
|
|---|
| 15032 | 0 S f0 0.0 0.0 0.0 0.0 2.2 0.0
|
|---|
| 15033 | 0 S f+1 1.6 0.0 2.4 0.0 0.0 5.2
|
|---|
| 15034 | 0 S f-1 0.5 0.0 2.4 1.3 0.0 2.4
|
|---|
| 15035 | 0 S f+2 0.0 3.3 0.0 0.0 0.2 0.0
|
|---|
| 15036 | 0 S f-2 0.0 0.1 0.0 0.0 1.6 0.0
|
|---|
| 15037 | 0 S f+3 5.7 0.0 0.7 1.9 0.0 2.5
|
|---|
| 15038 | 0 S f-3 0.5 0.0 1.4 1.6 0.0 7.8
|
|---|
| 15039 | 1 H s 0.9 0.0 0.4 0.4 0.0 0.0
|
|---|
| 15040 | 1 H pz 0.0 0.6 0.0 0.0 1.4 0.0
|
|---|
| 15041 | 1 H px 0.7 0.0 0.1 0.1 0.0 0.6
|
|---|
| 15042 | 1 H py 0.2 0.0 1.0 2.2 0.0 10.3
|
|---|
| 15043 | 1 H dz2 1.5 0.0 0.3 1.0 0.0 0.4
|
|---|
| 15044 | 1 H dxz 0.0 0.6 0.0 0.0 0.3 0.0
|
|---|
| 15045 | 1 H dx2y2 0.0 0.0 0.1 0.2 0.0 0.1
|
|---|
| 15046 | 1 H dxy 0.6 0.0 0.4 0.1 0.0 1.2
|
|---|
| 15047 | 2 H s 7.9 0.0 6.6 3.2 0.0 0.8
|
|---|
| 15048 | 2 H pz 0.0 0.2 0.0 0.0 0.3 0.0
|
|---|
| 15049 | 2 H px 3.6 0.0 1.5 5.8 0.0 2.6
|
|---|
| 15050 | 2 H py 1.8 0.0 0.5 0.9 0.0 0.9
|
|---|
| 15051 | 2 H dz2 0.1 0.0 1.6 0.1 0.0 0.9
|
|---|
| 15052 | 2 H dyz 0.0 0.1 0.0 0.0 0.6 0.0
|
|---|
| 15053 | 2 H dx2y2 0.4 0.0 0.3 0.0 0.0 2.2
|
|---|
| 15054 | 2 H dxy 0.8 0.0 0.5 9.2 0.0 2.0
|
|---|
| 15055 | 3 N s 0.3 0.0 3.0 0.6 0.0 1.9
|
|---|
| 15056 | 3 N pz 0.0 1.0 0.0 0.0 5.6 0.0
|
|---|
| 15057 | 3 N px 5.2 0.0 2.1 1.2 0.0 2.0
|
|---|
| 15058 | 3 N py 5.3 0.0 0.7 3.8 0.0 0.9
|
|---|
| 15059 | 3 N dz2 0.3 0.0 0.4 0.0 0.0 2.6
|
|---|
| 15060 | 3 N dxz 0.0 0.1 0.0 0.0 0.9 0.0
|
|---|
| 15061 | 3 N dyz 0.0 0.9 0.0 0.0 1.0 0.0
|
|---|
| 15062 | 3 N dx2y2 0.1 0.0 1.9 0.0 0.0 0.2
|
|---|
| 15063 | 3 N dxy 0.6 0.0 0.4 0.9 0.0 0.0
|
|---|
| 15064 | 3 N f+1 0.2 0.0 0.1 0.3 0.0 0.3
|
|---|
| 15065 | 3 N f-1 0.3 0.0 0.1 2.0 0.0 1.2
|
|---|
| 15066 | 3 N f+2 0.0 0.3 0.0 0.0 3.8 0.0
|
|---|
| 15067 | 3 N f-2 0.0 1.1 0.0 0.0 0.7 0.0
|
|---|
| 15068 | 3 N f+3 0.0 0.0 0.8 0.8 0.0 0.3
|
|---|
| 15069 | 3 N f-3 0.3 0.0 0.5 0.1 0.0 1.1
|
|---|
| 15070 | 4 H s 0.0 0.2 1.9 0.1 0.6 4.5
|
|---|
| 15071 | 4 H pz 0.0 0.3 0.2 0.3 0.5 1.0
|
|---|
| 15072 | 4 H px 0.7 0.5 0.1 0.1 2.9 1.3
|
|---|
| 15073 | 4 H py 2.3 0.3 0.5 0.5 0.1 0.3
|
|---|
| 15074 | 4 H dz2 0.5 0.7 0.3 0.1 0.4 2.6
|
|---|
| 15075 | 4 H dxz 0.3 0.4 0.4 0.1 0.8 0.1
|
|---|
| 15076 | 4 H dyz 3.1 0.4 1.0 0.6 0.0 3.6
|
|---|
| 15077 | 4 H dx2y2 0.0 0.0 0.4 0.7 5.6 0.1
|
|---|
| 15078 | 4 H dxy 0.2 0.7 1.3 0.7 8.3 0.0
|
|---|
| 15079 | 5 H s 0.0 0.2 1.9 0.1 0.6 4.5
|
|---|
| 15080 | 5 H pz 0.0 0.3 0.2 0.3 0.5 1.0
|
|---|
| 15081 | 5 H px 0.7 0.5 0.1 0.1 2.9 1.3
|
|---|
| 15082 | 5 H py 2.3 0.3 0.5 0.5 0.1 0.3
|
|---|
| 15083 | 5 H dz2 0.5 0.7 0.3 0.1 0.4 2.6
|
|---|
| 15084 | 5 H dxz 0.3 0.4 0.4 0.1 0.8 0.1
|
|---|
| 15085 | 5 H dyz 3.1 0.3 1.0 0.6 0.0 3.6
|
|---|
| 15086 | 5 H dx2y2 0.0 0.0 0.4 0.7 5.6 0.1
|
|---|
| 15087 | 5 H dxy 0.2 0.7 1.3 0.7 8.3 0.0
|
|---|
| 15088 | 6 C s 2.0 0.0 1.4 1.3 0.0 0.1
|
|---|
| 15089 | 6 C pz 0.0 1.3 0.0 0.0 0.8 0.0
|
|---|
| 15090 | 6 C px 1.4 0.0 0.6 0.9 0.0 0.4
|
|---|
| 15091 | 6 C py 1.0 0.0 0.1 0.8 0.0 0.1
|
|---|
| 15092 | 6 C dz2 4.5 0.0 1.3 10.9 0.0 4.1
|
|---|
| 15093 | 6 C dxz 0.0 9.7 0.0 0.0 5.4 0.0
|
|---|
| 15094 | 6 C dyz 0.0 6.6 0.0 0.0 6.0 0.0
|
|---|
| 15095 | 6 C dx2y2 6.8 0.0 4.2 3.4 0.0 0.1
|
|---|
| 15096 | 6 C dxy 1.9 0.0 3.1 1.5 0.0 0.7
|
|---|
| 15097 | 6 C f0 0.0 7.3 0.0 0.0 0.0 0.0
|
|---|
| 15098 | 6 C f+1 0.6 0.0 1.8 2.5 0.0 0.1
|
|---|
| 15099 | 6 C f-1 0.3 0.0 0.6 1.1 0.0 0.8
|
|---|
| 15100 | 6 C f+2 0.0 0.1 0.0 0.0 2.2 0.0
|
|---|
| 15101 | 6 C f-2 0.0 3.3 0.0 0.0 0.6 0.0
|
|---|
| 15102 | 6 C f+3 0.1 0.0 3.2 1.0 0.0 1.2
|
|---|
| 15103 | 6 C f-3 0.0 0.0 0.0 0.9 0.0 0.4
|
|---|
| 15104 | 7 H s 1.3 0.0 1.2 4.0 0.0 0.2
|
|---|
| 15105 | 7 H pz 0.0 1.6 0.0 0.0 0.1 0.0
|
|---|
| 15106 | 7 H px 0.6 0.0 1.2 1.2 0.0 0.0
|
|---|
| 15107 | 7 H py 0.7 0.0 3.3 2.4 0.0 1.1
|
|---|
| 15108 | 7 H dz2 0.0 0.0 1.8 0.0 0.0 0.0
|
|---|
| 15109 | 7 H dxz 0.0 0.9 0.0 0.0 0.1 0.0
|
|---|
| 15110 | 7 H dyz 0.0 0.2 0.0 0.0 5.1 0.0
|
|---|
| 15111 | 7 H dx2y2 0.3 0.0 7.6 3.6 0.0 0.0
|
|---|
| 15112 | 7 H dxy 0.3 0.0 4.2 0.7 0.0 4.5
|
|---|
| 15113 | 8 H s 0.9 1.6 0.6 0.8 0.3 0.3
|
|---|
| 15114 | 8 H pz 0.7 1.8 0.4 0.5 0.2 0.5
|
|---|
| 15115 | 8 H px 2.3 3.5 0.8 0.6 2.0 0.3
|
|---|
| 15116 | 8 H py 0.6 4.1 1.7 0.2 0.9 0.4
|
|---|
| 15117 | 8 H dz2 1.8 4.9 0.3 0.5 1.0 0.4
|
|---|
| 15118 | 8 H dxz 0.1 0.9 0.3 1.5 3.3 0.0
|
|---|
| 15119 | 8 H dyz 0.0 1.2 0.4 1.6 0.0 0.6
|
|---|
| 15120 | 8 H dx2y2 0.0 0.4 0.3 1.3 2.3 0.1
|
|---|
| 15121 | 8 H dxy 0.3 6.5 0.1 0.5 0.5 0.0
|
|---|
| 15122 | 9 H s 0.9 1.6 0.6 0.8 0.3 0.3
|
|---|
| 15123 | 9 H pz 0.7 1.8 0.4 0.5 0.2 0.5
|
|---|
| 15124 | 9 H px 2.3 3.5 0.8 0.6 2.0 0.3
|
|---|
| 15125 | 9 H py 0.6 4.1 1.8 0.2 0.9 0.4
|
|---|
| 15126 | 9 H dz2 1.9 4.9 0.3 0.4 1.0 0.4
|
|---|
| 15127 | 9 H dxz 0.1 0.9 0.3 1.5 3.3 0.0
|
|---|
| 15128 | 9 H dyz 0.0 1.1 0.4 1.6 0.0 0.6
|
|---|
| 15129 | 9 H dx2y2 0.0 0.4 0.3 1.3 2.3 0.1
|
|---|
| 15130 | 9 H dxy 0.3 6.5 0.1 0.5 0.5 0.0
|
|---|
| 15131 |
|
|---|
| 15132 | 108 109 110 111 112 113
|
|---|
| 15133 | 0.99104 1.01315 1.03007 1.03970 1.04847 1.05028
|
|---|
| 15134 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 15135 | -------- -------- -------- -------- -------- --------
|
|---|
| 15136 | 0 S s 0.0 0.4 0.1 2.3 0.0 6.9
|
|---|
| 15137 | 0 S pz 4.8 0.0 0.0 0.0 0.5 0.0
|
|---|
| 15138 | 0 S px 0.0 0.2 0.1 0.8 0.0 0.2
|
|---|
| 15139 | 0 S py 0.0 3.4 0.4 1.2 0.0 1.5
|
|---|
| 15140 | 0 S dz2 0.0 0.8 0.6 0.1 0.0 1.4
|
|---|
| 15141 | 0 S dxz 0.9 0.0 0.0 0.0 0.1 0.0
|
|---|
| 15142 | 0 S dyz 0.7 0.0 0.0 0.0 0.9 0.0
|
|---|
| 15143 | 0 S dx2y2 0.0 0.7 0.9 0.3 0.0 1.3
|
|---|
| 15144 | 0 S dxy 0.0 2.7 0.2 0.5 0.0 0.4
|
|---|
| 15145 | 0 S f0 8.7 0.0 0.0 0.0 1.4 0.0
|
|---|
| 15146 | 0 S f+1 0.0 3.5 10.9 6.8 0.0 1.7
|
|---|
| 15147 | 0 S f-1 0.0 5.5 0.0 0.1 0.0 7.3
|
|---|
| 15148 | 0 S f+2 5.2 0.0 0.0 0.0 0.7 0.0
|
|---|
| 15149 | 0 S f-2 2.8 0.0 0.0 0.0 0.9 0.0
|
|---|
| 15150 | 0 S f+3 0.0 2.8 0.0 0.4 0.0 0.4
|
|---|
| 15151 | 0 S f-3 0.0 2.8 0.2 1.1 0.0 0.2
|
|---|
| 15152 | 1 H s 0.0 0.4 0.5 2.0 0.0 2.0
|
|---|
| 15153 | 1 H pz 23.5 0.0 0.0 0.0 2.5 0.0
|
|---|
| 15154 | 1 H px 0.0 0.2 1.0 1.1 0.0 1.6
|
|---|
| 15155 | 1 H py 0.0 5.2 1.3 1.9 0.0 3.3
|
|---|
| 15156 | 1 H dz2 0.0 0.8 2.8 0.2 0.0 0.1
|
|---|
| 15157 | 1 H dxz 8.3 0.0 0.0 0.0 1.2 0.0
|
|---|
| 15158 | 1 H dyz 0.7 0.0 0.0 0.0 0.8 0.0
|
|---|
| 15159 | 1 H dx2y2 0.0 0.2 0.0 0.1 0.0 5.2
|
|---|
| 15160 | 1 H dxy 0.0 0.2 0.7 0.7 0.0 0.1
|
|---|
| 15161 | 2 H s 0.0 0.7 0.3 0.3 0.0 1.4
|
|---|
| 15162 | 2 H pz 0.1 0.0 0.0 0.0 0.2 0.0
|
|---|
| 15163 | 2 H px 0.0 0.6 1.9 0.2 0.0 0.6
|
|---|
| 15164 | 2 H py 0.0 0.8 0.4 0.8 0.0 1.7
|
|---|
| 15165 | 2 H dz2 0.0 1.7 0.4 3.5 0.0 6.3
|
|---|
| 15166 | 2 H dxz 1.2 0.0 0.0 0.0 1.5 0.0
|
|---|
| 15167 | 2 H dx2y2 0.0 14.4 0.0 0.7 0.0 8.9
|
|---|
| 15168 | 2 H dxy 0.0 0.1 1.4 0.2 0.0 1.1
|
|---|
| 15169 | 3 N s 0.0 0.9 1.1 5.4 0.0 1.1
|
|---|
| 15170 | 3 N pz 4.8 0.0 0.0 0.0 4.5 0.0
|
|---|
| 15171 | 3 N px 0.0 0.2 1.4 0.3 0.0 0.4
|
|---|
| 15172 | 3 N py 0.0 0.4 7.6 0.9 0.0 2.8
|
|---|
| 15173 | 3 N dz2 0.0 0.3 2.2 3.9 0.0 2.3
|
|---|
| 15174 | 3 N dxz 2.9 0.0 0.0 0.0 15.5 0.0
|
|---|
| 15175 | 3 N dyz 0.2 0.0 0.0 0.0 3.2 0.0
|
|---|
| 15176 | 3 N dx2y2 0.0 0.2 0.4 0.3 0.0 0.2
|
|---|
| 15177 | 3 N dxy 0.0 0.7 0.3 1.0 0.0 1.3
|
|---|
| 15178 | 3 N f0 3.5 0.0 0.0 0.0 0.1 0.0
|
|---|
| 15179 | 3 N f+1 0.0 0.0 0.4 0.1 0.0 0.0
|
|---|
| 15180 | 3 N f-1 0.0 0.1 0.1 0.1 0.0 0.0
|
|---|
| 15181 | 3 N f+2 0.1 0.0 0.0 0.0 2.1 0.0
|
|---|
| 15182 | 3 N f-2 1.8 0.0 0.0 0.0 0.7 0.0
|
|---|
| 15183 | 3 N f+3 0.0 0.6 1.4 0.1 0.0 0.3
|
|---|
| 15184 | 3 N f-3 0.0 0.8 0.4 0.4 0.0 0.2
|
|---|
| 15185 | 4 H s 0.6 0.2 0.5 3.9 2.2 0.5
|
|---|
| 15186 | 4 H pz 0.1 0.1 0.3 0.6 2.6 0.1
|
|---|
| 15187 | 4 H px 0.6 1.1 1.0 0.7 1.0 0.1
|
|---|
| 15188 | 4 H py 0.0 0.6 2.2 0.2 0.8 1.1
|
|---|
| 15189 | 4 H dz2 1.7 0.7 0.3 1.7 4.8 0.7
|
|---|
| 15190 | 4 H dxz 1.8 0.0 6.3 1.7 7.3 0.3
|
|---|
| 15191 | 4 H dyz 0.2 0.3 1.4 0.1 0.9 0.0
|
|---|
| 15192 | 4 H dx2y2 0.6 3.6 0.1 0.2 3.2 1.9
|
|---|
| 15193 | 4 H dxy 0.8 0.6 0.1 0.7 2.4 0.3
|
|---|
| 15194 | 5 H s 0.6 0.2 0.5 3.9 2.2 0.5
|
|---|
| 15195 | 5 H pz 0.1 0.1 0.3 0.6 2.6 0.1
|
|---|
| 15196 | 5 H px 0.6 1.1 1.0 0.7 1.0 0.1
|
|---|
| 15197 | 5 H py 0.0 0.6 2.2 0.2 0.8 1.0
|
|---|
| 15198 | 5 H dz2 1.7 0.7 0.3 1.7 4.8 0.7
|
|---|
| 15199 | 5 H dxz 1.8 0.0 6.3 1.7 7.3 0.3
|
|---|
| 15200 | 5 H dyz 0.2 0.3 1.4 0.1 0.9 0.0
|
|---|
| 15201 | 5 H dx2y2 0.6 3.6 0.1 0.2 3.2 1.9
|
|---|
| 15202 | 5 H dxy 0.8 0.6 0.1 0.7 2.4 0.2
|
|---|
| 15203 | 6 C s 0.0 0.1 2.4 0.1 0.0 0.1
|
|---|
| 15204 | 6 C pz 0.1 0.0 0.0 0.0 1.9 0.0
|
|---|
| 15205 | 6 C px 0.0 1.4 1.6 0.2 0.0 0.8
|
|---|
| 15206 | 6 C py 0.0 0.2 2.2 0.8 0.0 0.8
|
|---|
| 15207 | 6 C dz2 0.0 1.1 0.2 1.7 0.0 1.7
|
|---|
| 15208 | 6 C dxz 0.7 0.0 0.0 0.0 0.0 0.0
|
|---|
| 15209 | 6 C dyz 3.8 0.0 0.0 0.0 1.2 0.0
|
|---|
| 15210 | 6 C dx2y2 0.0 1.3 3.5 3.4 0.0 0.4
|
|---|
| 15211 | 6 C dxy 0.0 0.0 2.0 1.5 0.0 1.0
|
|---|
| 15212 | 6 C f0 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 15213 | 6 C f+1 0.0 0.1 2.3 1.6 0.0 0.0
|
|---|
| 15214 | 6 C f-1 0.0 0.0 0.1 3.6 0.0 0.3
|
|---|
| 15215 | 6 C f+2 0.3 0.0 0.0 0.0 0.7 0.0
|
|---|
| 15216 | 6 C f-2 0.3 0.0 0.0 0.0 0.1 0.0
|
|---|
| 15217 | 6 C f+3 0.0 0.0 1.5 0.2 0.0 0.3
|
|---|
| 15218 | 6 C f-3 0.0 0.6 0.1 0.3 0.0 0.9
|
|---|
| 15219 | 7 H s 0.0 2.9 1.8 0.2 0.0 0.2
|
|---|
| 15220 | 7 H pz 2.7 0.0 0.0 0.0 0.1 0.0
|
|---|
| 15221 | 7 H px 0.0 1.9 1.0 0.4 0.0 0.5
|
|---|
| 15222 | 7 H py 0.0 0.5 0.2 1.3 0.0 0.7
|
|---|
| 15223 | 7 H dz2 0.0 1.1 3.5 11.5 0.0 1.9
|
|---|
| 15224 | 7 H dxz 1.7 0.0 0.0 0.0 1.5 0.0
|
|---|
| 15225 | 7 H dyz 1.5 0.0 0.0 0.0 0.1 0.0
|
|---|
| 15226 | 7 H dx2y2 0.0 3.2 0.2 1.2 0.0 5.7
|
|---|
| 15227 | 7 H dxy 0.0 7.8 0.0 0.4 0.0 2.4
|
|---|
| 15228 | 8 H s 0.2 0.6 0.5 0.2 0.5 0.4
|
|---|
| 15229 | 8 H pz 0.4 0.4 0.1 0.2 0.3 0.3
|
|---|
| 15230 | 8 H px 0.1 0.2 0.1 0.2 0.2 0.1
|
|---|
| 15231 | 8 H py 0.8 0.2 0.5 0.2 0.0 0.0
|
|---|
| 15232 | 8 H dz2 0.2 0.2 0.1 0.0 0.0 3.8
|
|---|
| 15233 | 8 H dxz 0.0 2.6 3.1 0.4 0.0 0.0
|
|---|
| 15234 | 8 H dyz 0.7 0.1 0.0 1.0 1.0 0.1
|
|---|
| 15235 | 8 H dx2y2 0.3 0.3 2.1 3.2 1.5 0.2
|
|---|
| 15236 | 8 H dxy 0.1 1.1 0.0 1.6 0.0 0.2
|
|---|
| 15237 | 9 H s 0.2 0.6 0.5 0.2 0.5 0.5
|
|---|
| 15238 | 9 H pz 0.4 0.4 0.1 0.2 0.3 0.3
|
|---|
| 15239 | 9 H px 0.1 0.2 0.1 0.2 0.2 0.1
|
|---|
| 15240 | 9 H py 0.8 0.2 0.5 0.2 0.0 0.0
|
|---|
| 15241 | 9 H dz2 0.2 0.2 0.1 0.0 0.0 3.8
|
|---|
| 15242 | 9 H dxz 0.0 2.6 3.1 0.4 0.0 0.0
|
|---|
| 15243 | 9 H dyz 0.7 0.1 0.0 1.0 1.0 0.1
|
|---|
| 15244 | 9 H dx2y2 0.3 0.3 2.1 3.1 1.5 0.2
|
|---|
| 15245 | 9 H dxy 0.1 1.1 0.0 1.6 0.0 0.2
|
|---|
| 15246 |
|
|---|
| 15247 | 114 115 116 117 118 119
|
|---|
| 15248 | 1.05936 1.06653 1.07348 1.08935 1.10252 1.11006
|
|---|
| 15249 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 15250 | -------- -------- -------- -------- -------- --------
|
|---|
| 15251 | 0 S s 0.0 1.9 0.0 0.0 0.0 1.1
|
|---|
| 15252 | 0 S pz 0.2 0.0 2.4 0.8 0.5 0.0
|
|---|
| 15253 | 0 S px 0.0 0.3 0.0 0.0 0.0 2.0
|
|---|
| 15254 | 0 S py 0.0 0.4 0.0 0.0 0.0 1.0
|
|---|
| 15255 | 0 S dz2 0.0 0.3 0.0 0.0 0.0 1.1
|
|---|
| 15256 | 0 S dxz 3.0 0.0 0.4 1.1 1.2 0.0
|
|---|
| 15257 | 0 S dyz 0.5 0.0 0.6 0.1 0.4 0.0
|
|---|
| 15258 | 0 S dx2y2 0.0 0.2 0.0 0.0 0.0 1.3
|
|---|
| 15259 | 0 S dxy 0.0 0.3 0.0 0.0 0.0 0.2
|
|---|
| 15260 | 0 S f0 1.7 0.0 10.1 5.2 2.0 0.0
|
|---|
| 15261 | 0 S f+1 0.0 0.0 0.0 0.0 0.0 4.6
|
|---|
| 15262 | 0 S f-1 0.0 1.7 0.0 0.0 0.0 4.5
|
|---|
| 15263 | 0 S f+2 8.4 0.0 0.3 1.1 9.9 0.0
|
|---|
| 15264 | 0 S f-2 0.1 0.0 1.8 4.5 2.2 0.0
|
|---|
| 15265 | 0 S f+3 0.0 1.5 0.0 0.0 0.0 2.7
|
|---|
| 15266 | 0 S f-3 0.0 1.3 0.0 0.0 0.0 1.0
|
|---|
| 15267 | 1 H s 0.0 1.0 0.0 0.0 0.0 0.6
|
|---|
| 15268 | 1 H pz 0.3 0.0 1.7 2.4 0.6 0.0
|
|---|
| 15269 | 1 H px 0.0 0.5 0.0 0.0 0.0 0.4
|
|---|
| 15270 | 1 H py 0.0 0.9 0.0 0.0 0.0 1.7
|
|---|
| 15271 | 1 H dz2 0.0 1.0 0.0 0.0 0.0 0.7
|
|---|
| 15272 | 1 H dxz 1.3 0.0 0.1 0.0 1.4 0.0
|
|---|
| 15273 | 1 H dyz 7.4 0.0 2.4 0.6 1.2 0.0
|
|---|
| 15274 | 1 H dx2y2 0.0 0.7 0.0 0.0 0.0 1.2
|
|---|
| 15275 | 1 H dxy 0.0 1.7 0.0 0.0 0.0 1.9
|
|---|
| 15276 | 2 H s 0.0 0.3 0.0 0.0 0.0 0.7
|
|---|
| 15277 | 2 H pz 0.1 0.0 2.0 0.1 0.7 0.0
|
|---|
| 15278 | 2 H px 0.0 1.7 0.0 0.0 0.0 0.2
|
|---|
| 15279 | 2 H py 0.0 2.4 0.0 0.0 0.0 0.1
|
|---|
| 15280 | 2 H dz2 0.0 4.4 0.0 0.0 0.0 18.2
|
|---|
| 15281 | 2 H dxz 18.4 0.0 0.0 8.9 8.0 0.0
|
|---|
| 15282 | 2 H dyz 0.3 0.0 12.9 0.3 3.8 0.0
|
|---|
| 15283 | 2 H dx2y2 0.0 9.2 0.0 0.0 0.0 4.7
|
|---|
| 15284 | 2 H dxy 0.0 7.9 0.0 0.0 0.0 2.3
|
|---|
| 15285 | 3 N s 0.0 0.5 0.0 0.0 0.0 1.1
|
|---|
| 15286 | 3 N pz 4.7 0.0 5.0 0.2 1.6 0.0
|
|---|
| 15287 | 3 N px 0.0 3.3 0.0 0.0 0.0 2.9
|
|---|
| 15288 | 3 N py 0.0 0.3 0.0 0.0 0.0 0.3
|
|---|
| 15289 | 3 N dz2 0.0 1.3 0.0 0.0 0.0 0.7
|
|---|
| 15290 | 3 N dxz 1.2 0.0 1.4 0.4 3.1 0.0
|
|---|
| 15291 | 3 N dyz 1.1 0.0 1.0 2.6 0.1 0.0
|
|---|
| 15292 | 3 N dx2y2 0.0 0.2 0.0 0.0 0.0 0.6
|
|---|
| 15293 | 3 N dxy 0.0 1.4 0.0 0.0 0.0 0.2
|
|---|
| 15294 | 3 N f0 0.4 0.0 0.0 1.1 0.0 0.0
|
|---|
| 15295 | 3 N f+1 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 15296 | 3 N f+2 0.4 0.0 0.7 1.3 1.0 0.0
|
|---|
| 15297 | 3 N f-2 0.2 0.0 0.1 0.1 0.9 0.0
|
|---|
| 15298 | 3 N f+3 0.0 0.3 0.0 0.0 0.0 0.0
|
|---|
| 15299 | 4 H s 1.4 0.4 1.6 1.9 1.7 0.1
|
|---|
| 15300 | 4 H pz 0.3 0.1 0.4 1.0 1.5 0.1
|
|---|
| 15301 | 4 H px 0.2 0.8 0.4 0.1 0.6 0.0
|
|---|
| 15302 | 4 H py 0.0 0.1 0.1 0.1 0.5 0.8
|
|---|
| 15303 | 4 H dz2 1.6 0.8 1.7 2.5 0.3 0.0
|
|---|
| 15304 | 4 H dxz 0.6 1.2 0.4 2.1 1.7 0.2
|
|---|
| 15305 | 4 H dyz 1.5 0.7 3.1 6.5 0.5 0.5
|
|---|
| 15306 | 4 H dx2y2 1.2 0.0 0.0 3.2 12.0 0.0
|
|---|
| 15307 | 4 H dxy 0.9 0.6 0.4 0.4 0.8 1.3
|
|---|
| 15308 | 5 H s 1.3 0.4 1.6 1.9 1.7 0.1
|
|---|
| 15309 | 5 H pz 0.3 0.1 0.4 1.0 1.5 0.1
|
|---|
| 15310 | 5 H px 0.2 0.8 0.4 0.1 0.6 0.0
|
|---|
| 15311 | 5 H py 0.0 0.1 0.1 0.1 0.5 0.8
|
|---|
| 15312 | 5 H dz2 1.6 0.8 1.7 2.5 0.3 0.0
|
|---|
| 15313 | 5 H dxz 0.6 1.2 0.4 2.1 1.7 0.2
|
|---|
| 15314 | 5 H dyz 1.5 0.7 3.1 6.5 0.5 0.5
|
|---|
| 15315 | 5 H dx2y2 1.2 0.0 0.0 3.2 12.0 0.0
|
|---|
| 15316 | 5 H dxy 0.9 0.6 0.4 0.4 0.8 1.2
|
|---|
| 15317 | 6 C s 0.0 0.1 0.0 0.0 0.0 1.8
|
|---|
| 15318 | 6 C pz 0.4 0.0 0.4 1.0 1.1 0.0
|
|---|
| 15319 | 6 C px 0.0 0.5 0.0 0.0 0.0 0.3
|
|---|
| 15320 | 6 C py 0.0 0.3 0.0 0.0 0.0 0.8
|
|---|
| 15321 | 6 C dz2 0.0 0.3 0.0 0.0 0.0 3.8
|
|---|
| 15322 | 6 C dxz 0.3 0.0 2.7 0.1 0.6 0.0
|
|---|
| 15323 | 6 C dyz 3.8 0.0 4.7 1.6 1.6 0.0
|
|---|
| 15324 | 6 C dx2y2 0.0 5.6 0.0 0.0 0.0 0.2
|
|---|
| 15325 | 6 C dxy 0.0 1.0 0.0 0.0 0.0 0.2
|
|---|
| 15326 | 6 C f0 0.1 0.0 0.4 0.0 0.1 0.0
|
|---|
| 15327 | 6 C f+1 0.0 0.7 0.0 0.0 0.0 0.4
|
|---|
| 15328 | 6 C f-1 0.0 0.1 0.0 0.0 0.0 2.6
|
|---|
| 15329 | 6 C f+2 0.6 0.0 0.0 0.3 1.2 0.0
|
|---|
| 15330 | 6 C f-2 0.0 0.0 0.6 0.4 0.8 0.0
|
|---|
| 15331 | 6 C f+3 0.0 1.4 0.0 0.0 0.0 0.1
|
|---|
| 15332 | 6 C f-3 0.0 1.1 0.0 0.0 0.0 0.3
|
|---|
| 15333 | 7 H s 0.0 0.2 0.0 0.0 0.0 0.8
|
|---|
| 15334 | 7 H pz 0.5 0.0 0.5 1.6 0.3 0.0
|
|---|
| 15335 | 7 H px 0.0 0.6 0.0 0.0 0.0 0.6
|
|---|
| 15336 | 7 H py 0.0 1.4 0.0 0.0 0.0 0.7
|
|---|
| 15337 | 7 H dz2 0.0 2.5 0.0 0.0 0.0 1.5
|
|---|
| 15338 | 7 H dxz 0.7 0.0 1.0 6.9 0.1 0.0
|
|---|
| 15339 | 7 H dyz 5.6 0.0 5.9 1.2 1.5 0.0
|
|---|
| 15340 | 7 H dx2y2 0.0 5.2 0.0 0.0 0.0 0.0
|
|---|
| 15341 | 7 H dxy 0.0 7.0 0.0 0.0 0.0 6.0
|
|---|
| 15342 | 8 H s 0.3 0.3 0.2 1.2 1.3 1.8
|
|---|
| 15343 | 8 H pz 0.0 0.8 0.0 1.4 0.3 0.0
|
|---|
| 15344 | 8 H px 0.6 0.1 0.1 0.1 0.2 0.2
|
|---|
| 15345 | 8 H py 0.8 0.1 1.8 0.1 0.2 1.8
|
|---|
| 15346 | 8 H dz2 0.1 1.4 0.7 3.7 0.2 0.9
|
|---|
| 15347 | 8 H dxz 0.6 1.9 0.6 0.7 0.0 0.3
|
|---|
| 15348 | 8 H dyz 0.1 1.5 1.2 1.4 4.3 1.9
|
|---|
| 15349 | 8 H dx2y2 2.8 1.3 5.7 1.4 0.2 0.1
|
|---|
| 15350 | 8 H dxy 6.2 0.4 1.9 0.4 0.6 0.6
|
|---|
| 15351 | 9 H s 0.3 0.3 0.2 1.2 1.3 1.8
|
|---|
| 15352 | 9 H pz 0.0 0.8 0.0 1.4 0.3 0.0
|
|---|
| 15353 | 9 H px 0.6 0.1 0.1 0.1 0.2 0.2
|
|---|
| 15354 | 9 H py 0.8 0.1 1.8 0.1 0.2 1.8
|
|---|
| 15355 | 9 H dz2 0.1 1.4 0.7 3.7 0.2 0.9
|
|---|
| 15356 | 9 H dxz 0.6 1.9 0.6 0.7 0.0 0.2
|
|---|
| 15357 | 9 H dyz 0.1 1.4 1.2 1.4 4.4 1.9
|
|---|
| 15358 | 9 H dx2y2 2.8 1.3 5.7 1.4 0.2 0.1
|
|---|
| 15359 | 9 H dxy 6.2 0.4 1.9 0.4 0.6 0.6
|
|---|
| 15360 |
|
|---|
| 15361 | 120 121 122 123 124 125
|
|---|
| 15362 | 1.11320 1.11738 1.13933 1.15478 1.16976 1.20121
|
|---|
| 15363 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 15364 | -------- -------- -------- -------- -------- --------
|
|---|
| 15365 | 0 S s 0.0 0.2 0.5 0.0 4.7 0.9
|
|---|
| 15366 | 0 S pz 1.2 0.0 0.0 1.4 0.0 0.0
|
|---|
| 15367 | 0 S px 0.0 0.1 0.5 0.0 5.1 0.8
|
|---|
| 15368 | 0 S py 0.0 0.6 0.8 0.0 2.3 0.2
|
|---|
| 15369 | 0 S dz2 0.0 0.4 0.4 0.0 1.6 0.7
|
|---|
| 15370 | 0 S dxz 0.1 0.0 0.0 0.5 0.0 0.0
|
|---|
| 15371 | 0 S dyz 0.3 0.0 0.0 0.7 0.0 0.0
|
|---|
| 15372 | 0 S dx2y2 0.0 0.1 0.8 0.0 2.2 0.2
|
|---|
| 15373 | 0 S dxy 0.0 1.0 1.1 0.0 0.1 0.6
|
|---|
| 15374 | 0 S f0 4.3 0.0 0.0 4.7 0.0 0.0
|
|---|
| 15375 | 0 S f+1 0.0 0.8 1.6 0.0 0.6 5.1
|
|---|
| 15376 | 0 S f-1 0.0 0.6 0.4 0.0 8.2 7.9
|
|---|
| 15377 | 0 S f+2 0.8 0.0 0.0 14.3 0.0 0.0
|
|---|
| 15378 | 0 S f-2 1.6 0.0 0.0 3.4 0.0 0.0
|
|---|
| 15379 | 0 S f+3 0.0 0.2 1.7 0.0 1.4 2.6
|
|---|
| 15380 | 0 S f-3 0.0 3.8 0.1 0.0 2.5 6.1
|
|---|
| 15381 | 1 H s 0.0 0.7 1.5 0.0 3.6 2.1
|
|---|
| 15382 | 1 H pz 0.6 0.0 0.0 0.4 0.0 0.0
|
|---|
| 15383 | 1 H px 0.0 0.6 0.1 0.0 1.8 0.7
|
|---|
| 15384 | 1 H py 0.0 0.3 2.3 0.0 0.2 0.3
|
|---|
| 15385 | 1 H dz2 0.0 1.2 0.9 0.0 5.3 0.3
|
|---|
| 15386 | 1 H dxz 0.5 0.0 0.0 0.0 0.0 0.0
|
|---|
| 15387 | 1 H dyz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 15388 | 1 H dx2y2 0.0 0.8 0.7 0.0 3.0 2.9
|
|---|
| 15389 | 1 H dxy 0.0 0.4 0.1 0.0 0.4 0.5
|
|---|
| 15390 | 2 H s 0.0 0.3 0.4 0.0 2.4 0.1
|
|---|
| 15391 | 2 H pz 2.4 0.0 0.0 1.8 0.0 0.0
|
|---|
| 15392 | 2 H px 0.0 0.0 2.4 0.0 0.1 0.1
|
|---|
| 15393 | 2 H py 0.0 0.6 0.1 0.0 1.4 0.0
|
|---|
| 15394 | 2 H dz2 0.0 6.8 0.8 0.0 3.9 2.9
|
|---|
| 15395 | 2 H dxz 1.3 0.0 0.0 2.5 0.0 0.0
|
|---|
| 15396 | 2 H dyz 10.4 0.0 0.0 17.7 0.0 0.0
|
|---|
| 15397 | 2 H dx2y2 0.0 0.0 3.4 0.0 0.1 0.4
|
|---|
| 15398 | 2 H dxy 0.0 0.0 7.8 0.0 0.6 0.0
|
|---|
| 15399 | 3 N s 0.0 1.1 0.0 0.0 3.3 0.5
|
|---|
| 15400 | 3 N pz 0.3 0.0 0.0 1.0 0.0 0.0
|
|---|
| 15401 | 3 N px 0.0 0.4 0.4 0.0 3.5 2.3
|
|---|
| 15402 | 3 N py 0.0 1.9 0.1 0.0 1.3 0.1
|
|---|
| 15403 | 3 N dz2 0.0 1.1 1.5 0.0 0.9 0.2
|
|---|
| 15404 | 3 N dxz 0.4 0.0 0.0 0.3 0.0 0.0
|
|---|
| 15405 | 3 N dyz 0.6 0.0 0.0 0.1 0.0 0.0
|
|---|
| 15406 | 3 N dx2y2 0.0 1.1 0.0 0.0 2.6 1.1
|
|---|
| 15407 | 3 N dxy 0.0 0.1 1.6 0.0 1.6 0.4
|
|---|
| 15408 | 3 N f+1 0.0 0.2 0.0 0.0 0.9 0.1
|
|---|
| 15409 | 3 N f-1 0.0 0.0 0.5 0.0 0.0 0.1
|
|---|
| 15410 | 3 N f+2 0.3 0.0 0.0 0.1 0.0 0.0
|
|---|
| 15411 | 3 N f-2 0.1 0.0 0.0 0.1 0.0 0.0
|
|---|
| 15412 | 3 N f+3 0.0 0.0 0.1 0.0 0.0 0.9
|
|---|
| 15413 | 3 N f-3 0.0 0.3 0.1 0.0 0.8 0.0
|
|---|
| 15414 | 4 H s 0.3 0.8 0.2 0.6 0.2 0.1
|
|---|
| 15415 | 4 H pz 0.3 0.5 0.0 0.2 0.5 0.1
|
|---|
| 15416 | 4 H px 0.1 1.5 0.0 0.2 0.2 0.5
|
|---|
| 15417 | 4 H py 0.6 0.1 0.1 0.1 0.8 0.1
|
|---|
| 15418 | 4 H dz2 1.4 0.0 0.2 0.2 0.1 0.2
|
|---|
| 15419 | 4 H dxz 3.6 3.2 0.0 0.1 1.4 1.2
|
|---|
| 15420 | 4 H dyz 3.1 4.7 0.4 0.2 2.0 0.8
|
|---|
| 15421 | 4 H dx2y2 0.1 0.4 0.1 2.0 1.0 0.1
|
|---|
| 15422 | 4 H dxy 1.4 0.0 0.2 0.3 2.5 0.6
|
|---|
| 15423 | 5 H s 0.3 0.8 0.2 0.6 0.2 0.1
|
|---|
| 15424 | 5 H pz 0.3 0.5 0.0 0.2 0.5 0.1
|
|---|
| 15425 | 5 H px 0.1 1.5 0.0 0.2 0.2 0.5
|
|---|
| 15426 | 5 H py 0.6 0.1 0.1 0.1 0.8 0.1
|
|---|
| 15427 | 5 H dz2 1.4 0.0 0.2 0.2 0.1 0.3
|
|---|
| 15428 | 5 H dxz 3.6 3.2 0.0 0.1 1.4 1.2
|
|---|
| 15429 | 5 H dyz 3.1 4.7 0.4 0.2 2.0 0.8
|
|---|
| 15430 | 5 H dx2y2 0.1 0.4 0.1 2.0 1.0 0.1
|
|---|
| 15431 | 5 H dxy 1.4 0.0 0.2 0.3 2.5 0.6
|
|---|
| 15432 | 6 C s 0.0 0.6 0.6 0.0 0.0 0.7
|
|---|
| 15433 | 6 C pz 3.0 0.0 0.0 0.5 0.0 0.0
|
|---|
| 15434 | 6 C px 0.0 1.3 1.5 0.0 1.1 1.8
|
|---|
| 15435 | 6 C py 0.0 0.6 0.8 0.0 0.5 0.8
|
|---|
| 15436 | 6 C dz2 0.0 0.4 0.6 0.0 0.6 3.2
|
|---|
| 15437 | 6 C dxz 0.4 0.0 0.0 0.1 0.0 0.0
|
|---|
| 15438 | 6 C dyz 0.9 0.0 0.0 0.1 0.0 0.0
|
|---|
| 15439 | 6 C dx2y2 0.0 0.2 1.5 0.0 0.2 0.3
|
|---|
| 15440 | 6 C dxy 0.0 3.1 0.7 0.0 0.1 3.4
|
|---|
| 15441 | 6 C f0 0.2 0.0 0.0 2.3 0.0 0.0
|
|---|
| 15442 | 6 C f+1 0.0 0.2 0.0 0.0 0.6 0.6
|
|---|
| 15443 | 6 C f-1 0.0 0.4 1.9 0.0 0.0 0.8
|
|---|
| 15444 | 6 C f+2 1.5 0.0 0.0 2.0 0.0 0.0
|
|---|
| 15445 | 6 C f-2 2.1 0.0 0.0 0.2 0.0 0.0
|
|---|
| 15446 | 6 C f+3 0.0 2.9 0.2 0.0 0.5 0.7
|
|---|
| 15447 | 6 C f-3 0.0 0.6 2.0 0.0 0.2 0.1
|
|---|
| 15448 | 7 H s 0.0 0.3 2.5 0.0 0.9 0.3
|
|---|
| 15449 | 7 H pz 1.7 0.0 0.0 0.7 0.0 0.0
|
|---|
| 15450 | 7 H px 0.0 1.1 0.2 0.0 0.2 4.2
|
|---|
| 15451 | 7 H py 0.0 1.3 1.8 0.0 0.6 0.8
|
|---|
| 15452 | 7 H dz2 0.0 0.5 14.2 0.0 2.9 2.3
|
|---|
| 15453 | 7 H dxz 0.4 0.0 0.0 2.3 0.0 0.0
|
|---|
| 15454 | 7 H dyz 9.8 0.0 0.0 0.2 0.0 0.0
|
|---|
| 15455 | 7 H dx2y2 0.0 1.6 0.8 0.0 0.1 2.3
|
|---|
| 15456 | 7 H dxy 0.0 0.4 2.4 0.0 0.9 9.4
|
|---|
| 15457 | 8 H s 3.0 0.6 1.0 0.8 0.1 0.4
|
|---|
| 15458 | 8 H pz 0.6 0.0 0.4 0.1 0.2 0.0
|
|---|
| 15459 | 8 H px 0.2 1.8 1.6 0.2 0.0 0.0
|
|---|
| 15460 | 8 H py 0.1 0.5 1.0 0.8 0.1 0.5
|
|---|
| 15461 | 8 H dz2 3.3 0.8 3.3 0.0 2.4 1.7
|
|---|
| 15462 | 8 H dxz 7.8 3.7 3.8 1.5 0.1 1.1
|
|---|
| 15463 | 8 H dyz 0.9 7.2 4.4 0.2 0.2 1.8
|
|---|
| 15464 | 8 H dx2y2 0.5 3.5 0.4 13.8 0.1 1.2
|
|---|
| 15465 | 8 H dxy 0.0 0.0 0.4 0.1 0.2 3.1
|
|---|
| 15466 | 9 H s 3.0 0.6 1.0 0.8 0.1 0.4
|
|---|
| 15467 | 9 H pz 0.6 0.0 0.4 0.1 0.2 0.0
|
|---|
| 15468 | 9 H px 0.2 1.8 1.6 0.2 0.0 0.0
|
|---|
| 15469 | 9 H py 0.1 0.5 1.0 0.8 0.1 0.5
|
|---|
| 15470 | 9 H dz2 3.3 0.8 3.2 0.0 2.4 1.7
|
|---|
| 15471 | 9 H dxz 7.8 3.7 3.8 1.5 0.1 1.1
|
|---|
| 15472 | 9 H dyz 0.9 7.2 4.4 0.2 0.2 1.8
|
|---|
| 15473 | 9 H dx2y2 0.5 3.5 0.4 13.8 0.1 1.2
|
|---|
| 15474 | 9 H dxy 0.0 0.0 0.4 0.1 0.2 3.1
|
|---|
| 15475 |
|
|---|
| 15476 | 126 127 128 129 130 131
|
|---|
| 15477 | 1.20537 1.21684 1.23284 1.24251 1.24344 1.26659
|
|---|
| 15478 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 15479 | -------- -------- -------- -------- -------- --------
|
|---|
| 15480 | 0 S s 0.0 2.7 2.6 0.0 4.5 0.2
|
|---|
| 15481 | 0 S pz 0.3 0.0 0.0 0.3 0.0 0.0
|
|---|
| 15482 | 0 S px 0.0 0.4 0.7 0.0 0.2 0.5
|
|---|
| 15483 | 0 S py 0.0 0.5 0.1 0.0 0.4 0.8
|
|---|
| 15484 | 0 S dz2 0.0 0.6 0.8 0.0 1.1 1.9
|
|---|
| 15485 | 0 S dxz 1.2 0.0 0.0 0.3 0.0 0.0
|
|---|
| 15486 | 0 S dyz 1.2 0.0 0.0 0.2 0.0 0.0
|
|---|
| 15487 | 0 S dx2y2 0.0 0.8 0.8 0.0 0.7 2.7
|
|---|
| 15488 | 0 S dxy 0.0 0.3 0.4 0.0 0.3 0.9
|
|---|
| 15489 | 0 S f0 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 15490 | 0 S f+1 0.0 0.2 3.3 0.0 4.8 2.7
|
|---|
| 15491 | 0 S f-1 0.0 3.3 1.2 0.0 0.6 0.1
|
|---|
| 15492 | 0 S f+2 1.8 0.0 0.0 0.3 0.0 0.0
|
|---|
| 15493 | 0 S f-2 33.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 15494 | 0 S f+3 0.0 1.5 3.2 0.0 3.3 0.0
|
|---|
| 15495 | 0 S f-3 0.0 0.1 1.7 0.0 0.0 0.7
|
|---|
| 15496 | 1 H s 0.0 4.0 2.6 0.0 2.2 1.1
|
|---|
| 15497 | 1 H pz 0.1 0.0 0.0 0.2 0.0 0.0
|
|---|
| 15498 | 1 H px 0.0 0.5 3.0 0.0 4.5 0.0
|
|---|
| 15499 | 1 H py 0.0 0.2 2.7 0.0 0.3 1.3
|
|---|
| 15500 | 1 H dz2 0.0 0.1 0.6 0.0 0.7 16.3
|
|---|
| 15501 | 1 H dxz 0.1 0.0 0.0 0.0 0.0 0.0
|
|---|
| 15502 | 1 H dyz 6.2 0.0 0.0 2.5 0.0 0.0
|
|---|
| 15503 | 1 H dx2y2 0.0 5.4 0.1 0.0 0.5 1.5
|
|---|
| 15504 | 1 H dxy 0.0 0.8 1.4 0.0 0.5 0.3
|
|---|
| 15505 | 2 H s 0.0 0.9 0.8 0.0 0.2 0.4
|
|---|
| 15506 | 2 H px 0.0 0.4 1.2 0.0 0.9 0.1
|
|---|
| 15507 | 2 H py 0.0 0.9 0.4 0.0 0.2 0.8
|
|---|
| 15508 | 2 H dz2 0.0 1.1 2.2 0.0 0.5 0.4
|
|---|
| 15509 | 2 H dxz 7.4 0.0 0.0 1.1 0.0 0.0
|
|---|
| 15510 | 2 H dyz 1.0 0.0 0.0 0.7 0.0 0.0
|
|---|
| 15511 | 2 H dx2y2 0.0 0.4 1.5 0.0 0.2 3.0
|
|---|
| 15512 | 2 H dxy 0.0 2.8 9.6 0.0 0.0 0.7
|
|---|
| 15513 | 3 N s 0.0 4.0 1.5 0.0 0.7 0.6
|
|---|
| 15514 | 3 N pz 0.4 0.0 0.0 2.0 0.0 0.0
|
|---|
| 15515 | 3 N px 0.0 1.8 0.1 0.0 1.9 1.4
|
|---|
| 15516 | 3 N py 0.0 3.3 0.2 0.0 0.4 2.1
|
|---|
| 15517 | 3 N dz2 0.0 0.1 1.7 0.0 0.2 15.1
|
|---|
| 15518 | 3 N dxz 0.7 0.0 0.0 3.7 0.0 0.0
|
|---|
| 15519 | 3 N dyz 0.2 0.0 0.0 5.7 0.0 0.0
|
|---|
| 15520 | 3 N dx2y2 0.0 2.8 0.2 0.0 0.5 0.9
|
|---|
| 15521 | 3 N dxy 0.0 1.6 0.6 0.0 1.9 1.2
|
|---|
| 15522 | 3 N f+1 0.0 0.0 0.2 0.0 0.4 0.0
|
|---|
| 15523 | 3 N f-1 0.0 0.8 0.0 0.0 0.3 1.5
|
|---|
| 15524 | 3 N f-2 0.0 0.0 0.0 1.4 0.0 0.0
|
|---|
| 15525 | 3 N f+3 0.0 0.1 0.2 0.0 1.7 1.1
|
|---|
| 15526 | 3 N f-3 0.0 0.3 1.3 0.0 1.9 0.0
|
|---|
| 15527 | 4 H s 0.0 0.3 0.2 0.7 0.2 1.8
|
|---|
| 15528 | 4 H pz 0.1 0.0 0.1 0.1 0.5 0.3
|
|---|
| 15529 | 4 H px 0.1 0.8 0.4 0.7 0.3 2.0
|
|---|
| 15530 | 4 H py 0.2 1.0 0.0 1.1 0.1 0.7
|
|---|
| 15531 | 4 H dz2 0.2 2.7 0.4 0.3 3.5 1.9
|
|---|
| 15532 | 4 H dxz 1.3 2.8 0.5 1.0 1.0 0.4
|
|---|
| 15533 | 4 H dyz 0.2 0.5 0.0 0.7 0.2 1.5
|
|---|
| 15534 | 4 H dx2y2 0.0 0.2 0.8 1.2 0.3 0.0
|
|---|
| 15535 | 4 H dxy 0.0 1.3 3.8 2.5 2.4 0.0
|
|---|
| 15536 | 5 H s 0.0 0.3 0.2 0.7 0.2 1.8
|
|---|
| 15537 | 5 H pz 0.1 0.0 0.1 0.1 0.5 0.3
|
|---|
| 15538 | 5 H px 0.1 0.8 0.4 0.7 0.3 2.0
|
|---|
| 15539 | 5 H py 0.2 1.0 0.0 1.1 0.1 0.7
|
|---|
| 15540 | 5 H dz2 0.2 2.7 0.4 0.3 3.5 1.9
|
|---|
| 15541 | 5 H dxz 1.3 2.8 0.5 1.0 1.0 0.4
|
|---|
| 15542 | 5 H dyz 0.2 0.5 0.0 0.7 0.2 1.5
|
|---|
| 15543 | 5 H dx2y2 0.0 0.2 0.8 1.2 0.3 0.0
|
|---|
| 15544 | 5 H dxy 0.0 1.3 3.8 2.6 2.4 0.0
|
|---|
| 15545 | 6 C s 0.0 0.2 0.1 0.0 0.2 1.4
|
|---|
| 15546 | 6 C pz 1.6 0.0 0.0 0.9 0.0 0.0
|
|---|
| 15547 | 6 C px 0.0 1.6 0.4 0.0 1.4 0.0
|
|---|
| 15548 | 6 C py 0.0 4.8 0.3 0.0 0.9 2.8
|
|---|
| 15549 | 6 C dz2 0.0 0.5 1.6 0.0 1.2 0.9
|
|---|
| 15550 | 6 C dxz 0.6 0.0 0.0 2.3 0.0 0.0
|
|---|
| 15551 | 6 C dyz 1.2 0.0 0.0 5.5 0.0 0.0
|
|---|
| 15552 | 6 C dx2y2 0.0 0.2 0.0 0.0 2.2 6.1
|
|---|
| 15553 | 6 C dxy 0.0 0.1 0.1 0.0 2.9 0.1
|
|---|
| 15554 | 6 C f+1 0.0 1.3 0.0 0.0 0.0 0.0
|
|---|
| 15555 | 6 C f-1 0.0 0.0 0.1 0.0 0.0 0.1
|
|---|
| 15556 | 6 C f+2 0.9 0.0 0.0 0.0 0.0 0.0
|
|---|
| 15557 | 6 C f-2 0.7 0.0 0.0 0.1 0.0 0.0
|
|---|
| 15558 | 6 C f+3 0.0 0.1 1.1 0.0 0.7 0.0
|
|---|
| 15559 | 6 C f-3 0.0 0.2 0.2 0.0 0.3 1.0
|
|---|
| 15560 | 7 H s 0.0 0.2 0.1 0.0 1.2 0.2
|
|---|
| 15561 | 7 H pz 2.2 0.0 0.0 1.0 0.0 0.0
|
|---|
| 15562 | 7 H px 0.0 0.3 0.1 0.0 1.4 0.7
|
|---|
| 15563 | 7 H py 0.0 0.8 0.0 0.0 0.5 0.8
|
|---|
| 15564 | 7 H dz2 0.0 0.2 12.5 0.0 4.6 0.0
|
|---|
| 15565 | 7 H dxz 16.1 0.0 0.0 1.4 0.0 0.0
|
|---|
| 15566 | 7 H dyz 3.3 0.0 0.0 10.1 0.0 0.0
|
|---|
| 15567 | 7 H dx2y2 0.0 2.1 0.2 0.0 6.4 2.4
|
|---|
| 15568 | 7 H dxy 0.0 0.7 11.6 0.0 0.4 0.6
|
|---|
| 15569 | 8 H s 1.4 0.6 0.2 0.7 0.6 0.6
|
|---|
| 15570 | 8 H pz 0.3 0.3 0.0 0.3 0.1 0.8
|
|---|
| 15571 | 8 H px 0.6 0.5 0.2 0.3 1.0 0.3
|
|---|
| 15572 | 8 H py 0.1 1.2 0.4 0.8 0.6 0.1
|
|---|
| 15573 | 8 H dz2 1.6 3.4 0.0 0.1 4.4 0.2
|
|---|
| 15574 | 8 H dxz 0.5 1.6 1.0 1.8 2.2 0.2
|
|---|
| 15575 | 8 H dyz 0.0 0.1 0.5 16.7 0.4 0.2
|
|---|
| 15576 | 8 H dx2y2 2.2 1.7 3.5 0.7 0.3 0.0
|
|---|
| 15577 | 8 H dxy 1.0 3.0 0.1 0.2 1.1 0.0
|
|---|
| 15578 | 9 H s 1.4 0.6 0.2 0.7 0.6 0.6
|
|---|
| 15579 | 9 H pz 0.3 0.3 0.0 0.3 0.1 0.8
|
|---|
| 15580 | 9 H px 0.6 0.5 0.2 0.3 1.0 0.3
|
|---|
| 15581 | 9 H py 0.1 1.2 0.4 0.7 0.7 0.1
|
|---|
| 15582 | 9 H dz2 1.6 3.4 0.0 0.1 4.4 0.2
|
|---|
| 15583 | 9 H dxz 0.5 1.6 1.0 1.9 2.2 0.2
|
|---|
| 15584 | 9 H dyz 0.0 0.1 0.5 16.6 0.4 0.2
|
|---|
| 15585 | 9 H dx2y2 2.2 1.7 3.5 0.6 0.3 0.0
|
|---|
| 15586 | 9 H dxy 1.0 3.0 0.1 0.2 1.1 0.0
|
|---|
| 15587 |
|
|---|
| 15588 | 132 133 134 135 136 137
|
|---|
| 15589 | 1.29355 1.29515 1.30785 1.32308 1.33550 1.35001
|
|---|
| 15590 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 15591 | -------- -------- -------- -------- -------- --------
|
|---|
| 15592 | 0 S s 0.1 0.0 0.0 1.5 3.2 0.0
|
|---|
| 15593 | 0 S pz 0.0 0.5 0.1 0.0 0.0 0.6
|
|---|
| 15594 | 0 S px 0.5 0.0 0.0 0.5 0.9 0.0
|
|---|
| 15595 | 0 S py 0.7 0.0 0.0 2.9 2.2 0.0
|
|---|
| 15596 | 0 S dz2 0.2 0.0 0.0 1.0 0.4 0.0
|
|---|
| 15597 | 0 S dxz 0.0 1.0 0.2 0.0 0.0 0.5
|
|---|
| 15598 | 0 S dyz 0.0 1.2 0.1 0.0 0.0 0.3
|
|---|
| 15599 | 0 S dx2y2 2.4 0.0 0.0 1.0 3.8 0.0
|
|---|
| 15600 | 0 S dxy 0.0 0.0 0.0 1.7 0.4 0.0
|
|---|
| 15601 | 0 S f0 0.0 3.2 0.8 0.0 0.0 0.1
|
|---|
| 15602 | 0 S f+1 0.3 0.0 0.0 1.1 0.5 0.0
|
|---|
| 15603 | 0 S f-1 0.5 0.0 0.0 0.8 1.8 0.0
|
|---|
| 15604 | 0 S f+2 0.0 5.0 0.1 0.0 0.0 1.0
|
|---|
| 15605 | 0 S f-2 0.0 4.6 1.2 0.0 0.0 0.8
|
|---|
| 15606 | 0 S f+3 5.1 0.0 0.0 4.6 0.6 0.0
|
|---|
| 15607 | 0 S f-3 2.4 0.0 0.0 7.6 3.3 0.0
|
|---|
| 15608 | 1 H s 2.4 0.0 0.0 1.8 3.0 0.0
|
|---|
| 15609 | 1 H pz 0.0 6.8 0.4 0.0 0.0 1.3
|
|---|
| 15610 | 1 H px 2.2 0.0 0.0 3.0 1.0 0.0
|
|---|
| 15611 | 1 H py 1.4 0.0 0.0 0.0 0.2 0.0
|
|---|
| 15612 | 1 H dz2 2.0 0.0 0.0 1.0 3.0 0.0
|
|---|
| 15613 | 1 H dxz 0.0 9.1 0.2 0.0 0.0 0.5
|
|---|
| 15614 | 1 H dyz 0.0 12.2 0.1 0.0 0.0 9.3
|
|---|
| 15615 | 1 H dx2y2 0.6 0.0 0.0 3.6 3.8 0.0
|
|---|
| 15616 | 1 H dxy 0.0 0.0 0.0 5.1 0.6 0.0
|
|---|
| 15617 | 2 H s 1.8 0.0 0.0 2.3 0.6 0.0
|
|---|
| 15618 | 2 H px 1.6 0.0 0.0 0.0 0.2 0.0
|
|---|
| 15619 | 2 H py 1.4 0.0 0.0 1.5 0.9 0.0
|
|---|
| 15620 | 2 H dz2 1.7 0.0 0.0 0.0 0.0 0.0
|
|---|
| 15621 | 2 H dxz 0.0 0.6 0.0 0.0 0.0 0.9
|
|---|
| 15622 | 2 H dyz 0.0 0.1 0.1 0.0 0.0 0.4
|
|---|
| 15623 | 2 H dx2y2 1.6 0.0 0.0 0.9 4.7 0.0
|
|---|
| 15624 | 2 H dxy 4.3 0.0 0.0 0.4 0.1 0.0
|
|---|
| 15625 | 3 N s 0.5 0.0 0.0 0.2 0.2 0.0
|
|---|
| 15626 | 3 N pz 0.0 1.8 1.4 0.0 0.0 0.3
|
|---|
| 15627 | 3 N px 2.4 0.0 0.0 0.4 1.1 0.0
|
|---|
| 15628 | 3 N py 0.3 0.0 0.0 1.0 0.2 0.0
|
|---|
| 15629 | 3 N dz2 0.2 0.0 0.0 2.2 2.2 0.0
|
|---|
| 15630 | 3 N dxz 0.0 6.7 5.5 0.0 0.0 2.6
|
|---|
| 15631 | 3 N dyz 0.0 0.3 4.1 0.0 0.0 5.6
|
|---|
| 15632 | 3 N dx2y2 5.3 0.0 0.0 7.7 1.1 0.0
|
|---|
| 15633 | 3 N dxy 0.4 0.0 0.0 1.8 5.9 0.0
|
|---|
| 15634 | 3 N f0 0.0 0.1 0.6 0.0 0.0 0.3
|
|---|
| 15635 | 3 N f+1 0.1 0.0 0.0 0.1 0.5 0.0
|
|---|
| 15636 | 3 N f-1 0.0 0.0 0.0 0.5 0.3 0.0
|
|---|
| 15637 | 3 N f+2 0.0 0.5 0.2 0.0 0.0 0.5
|
|---|
| 15638 | 3 N f-2 0.0 0.1 0.1 0.0 0.0 1.9
|
|---|
| 15639 | 3 N f+3 0.1 0.0 0.0 1.3 1.3 0.0
|
|---|
| 15640 | 3 N f-3 0.6 0.0 0.0 0.1 1.4 0.0
|
|---|
| 15641 | 4 H s 0.4 1.8 0.5 0.2 0.4 3.9
|
|---|
| 15642 | 4 H pz 0.0 0.8 0.5 0.6 0.3 0.3
|
|---|
| 15643 | 4 H px 0.8 0.5 1.1 0.4 0.8 0.3
|
|---|
| 15644 | 4 H py 0.1 0.3 2.1 0.4 0.6 2.4
|
|---|
| 15645 | 4 H dz2 4.1 2.8 1.0 0.7 3.3 0.5
|
|---|
| 15646 | 4 H dxz 1.3 1.6 1.6 0.0 0.1 2.2
|
|---|
| 15647 | 4 H dyz 0.9 0.5 8.3 1.2 0.2 6.7
|
|---|
| 15648 | 4 H dx2y2 0.4 0.8 1.0 0.4 2.1 0.8
|
|---|
| 15649 | 4 H dxy 0.4 5.4 5.7 0.1 1.7 0.0
|
|---|
| 15650 | 5 H s 0.4 1.8 0.5 0.2 0.4 3.8
|
|---|
| 15651 | 5 H pz 0.0 0.8 0.5 0.6 0.3 0.3
|
|---|
| 15652 | 5 H px 0.8 0.5 1.1 0.4 0.8 0.3
|
|---|
| 15653 | 5 H py 0.1 0.3 2.1 0.4 0.6 2.4
|
|---|
| 15654 | 5 H dz2 4.2 2.7 1.0 0.7 3.3 0.6
|
|---|
| 15655 | 5 H dxz 1.2 1.7 1.6 0.0 0.1 2.2
|
|---|
| 15656 | 5 H dyz 0.9 0.5 8.3 1.2 0.2 6.7
|
|---|
| 15657 | 5 H dx2y2 0.4 0.8 1.0 0.4 2.1 0.8
|
|---|
| 15658 | 5 H dxy 0.5 5.3 5.7 0.1 1.7 0.0
|
|---|
| 15659 | 6 C s 1.8 0.0 0.0 0.4 1.9 0.0
|
|---|
| 15660 | 6 C pz 0.0 0.5 1.0 0.0 0.0 1.3
|
|---|
| 15661 | 6 C px 1.0 0.0 0.0 1.2 0.6 0.0
|
|---|
| 15662 | 6 C py 2.4 0.0 0.0 3.3 1.3 0.0
|
|---|
| 15663 | 6 C dz2 0.4 0.0 0.0 0.7 0.3 0.0
|
|---|
| 15664 | 6 C dxz 0.0 0.4 1.9 0.0 0.0 1.9
|
|---|
| 15665 | 6 C dyz 0.0 0.1 2.1 0.0 0.0 5.3
|
|---|
| 15666 | 6 C dx2y2 1.3 0.0 0.0 2.4 3.2 0.0
|
|---|
| 15667 | 6 C dxy 0.7 0.0 0.0 0.6 1.7 0.0
|
|---|
| 15668 | 6 C f0 0.0 0.0 0.5 0.0 0.0 1.6
|
|---|
| 15669 | 6 C f+1 0.4 0.0 0.0 0.5 3.5 0.0
|
|---|
| 15670 | 6 C f-1 1.9 0.0 0.0 0.5 0.3 0.0
|
|---|
| 15671 | 6 C f+2 0.0 1.5 0.2 0.0 0.0 1.4
|
|---|
| 15672 | 6 C f-2 0.0 0.1 0.0 0.0 0.0 0.7
|
|---|
| 15673 | 6 C f+3 0.0 0.0 0.0 2.2 0.2 0.0
|
|---|
| 15674 | 6 C f-3 0.4 0.0 0.0 1.2 0.0 0.0
|
|---|
| 15675 | 7 H s 0.6 0.0 0.0 0.7 0.7 0.0
|
|---|
| 15676 | 7 H pz 0.0 0.4 0.2 0.0 0.0 0.1
|
|---|
| 15677 | 7 H px 0.6 0.0 0.0 0.2 0.6 0.0
|
|---|
| 15678 | 7 H py 0.8 0.0 0.0 0.4 2.3 0.0
|
|---|
| 15679 | 7 H dz2 1.8 0.0 0.0 2.4 2.5 0.0
|
|---|
| 15680 | 7 H dxz 0.0 0.1 0.1 0.0 0.0 7.3
|
|---|
| 15681 | 7 H dyz 0.0 5.6 5.5 0.0 0.0 1.1
|
|---|
| 15682 | 7 H dx2y2 8.3 0.0 0.0 1.2 1.3 0.0
|
|---|
| 15683 | 7 H dxy 0.2 0.0 0.0 0.5 1.0 0.0
|
|---|
| 15684 | 8 H s 0.6 0.6 0.9 0.1 1.1 0.3
|
|---|
| 15685 | 8 H pz 0.6 0.1 0.1 0.0 0.9 0.2
|
|---|
| 15686 | 8 H px 0.4 0.3 0.3 0.6 0.2 0.6
|
|---|
| 15687 | 8 H py 0.2 0.1 0.8 0.3 0.1 1.2
|
|---|
| 15688 | 8 H dz2 2.8 0.3 0.2 1.6 0.2 0.4
|
|---|
| 15689 | 8 H dxz 1.1 1.1 11.7 1.0 0.0 2.1
|
|---|
| 15690 | 8 H dyz 0.3 0.6 0.1 0.2 0.2 0.9
|
|---|
| 15691 | 8 H dx2y2 2.6 0.7 0.0 4.3 2.2 0.1
|
|---|
| 15692 | 8 H dxy 0.1 0.6 0.8 0.2 0.3 3.1
|
|---|
| 15693 | 9 H s 0.6 0.6 0.9 0.1 1.1 0.3
|
|---|
| 15694 | 9 H pz 0.6 0.1 0.1 0.0 0.9 0.2
|
|---|
| 15695 | 9 H px 0.4 0.3 0.3 0.6 0.2 0.7
|
|---|
| 15696 | 9 H py 0.2 0.1 0.8 0.3 0.1 1.2
|
|---|
| 15697 | 9 H dz2 2.8 0.2 0.2 1.6 0.2 0.4
|
|---|
| 15698 | 9 H dxz 1.1 1.1 11.7 1.0 0.0 2.1
|
|---|
| 15699 | 9 H dyz 0.2 0.7 0.1 0.2 0.2 0.9
|
|---|
| 15700 | 9 H dx2y2 2.6 0.6 0.0 4.3 2.2 0.1
|
|---|
| 15701 | 9 H dxy 0.1 0.6 0.8 0.2 0.3 3.4
|
|---|
| 15702 |
|
|---|
| 15703 | 138 139 140 141 142 143
|
|---|
| 15704 | 1.35246 1.37254 1.38864 1.41016 1.43418 1.46022
|
|---|
| 15705 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 15706 | -------- -------- -------- -------- -------- --------
|
|---|
| 15707 | 0 S s 0.5 0.9 0.0 1.1 0.0 0.9
|
|---|
| 15708 | 0 S pz 0.0 0.0 1.4 0.0 1.6 0.0
|
|---|
| 15709 | 0 S px 0.6 4.5 0.0 0.3 0.0 0.9
|
|---|
| 15710 | 0 S py 0.7 1.1 0.0 1.2 0.0 1.1
|
|---|
| 15711 | 0 S dz2 0.2 2.3 0.0 0.3 0.0 0.2
|
|---|
| 15712 | 0 S dxz 0.0 0.0 0.1 0.0 1.7 0.0
|
|---|
| 15713 | 0 S dyz 0.0 0.0 0.4 0.0 0.5 0.0
|
|---|
| 15714 | 0 S dx2y2 1.8 8.0 0.0 0.6 0.0 0.5
|
|---|
| 15715 | 0 S dxy 1.5 0.1 0.0 1.7 0.0 1.3
|
|---|
| 15716 | 0 S f0 0.0 0.0 2.7 0.0 2.2 0.0
|
|---|
| 15717 | 0 S f+1 2.4 6.1 0.0 0.7 0.0 0.2
|
|---|
| 15718 | 0 S f-1 0.2 0.2 0.0 2.0 0.0 0.4
|
|---|
| 15719 | 0 S f+2 0.0 0.0 0.4 0.0 1.8 0.0
|
|---|
| 15720 | 0 S f-2 0.0 0.0 4.8 0.0 0.4 0.0
|
|---|
| 15721 | 0 S f+3 4.7 0.6 0.0 2.7 0.0 1.1
|
|---|
| 15722 | 0 S f-3 3.4 1.5 0.0 0.7 0.0 1.9
|
|---|
| 15723 | 1 H s 1.2 11.7 0.0 4.8 0.0 0.7
|
|---|
| 15724 | 1 H pz 0.0 0.0 0.1 0.0 3.9 0.0
|
|---|
| 15725 | 1 H px 1.0 3.7 0.0 0.8 0.0 0.0
|
|---|
| 15726 | 1 H py 3.8 0.5 0.0 5.3 0.0 2.4
|
|---|
| 15727 | 1 H dz2 0.3 9.9 0.0 2.0 0.0 0.0
|
|---|
| 15728 | 1 H dxz 0.0 0.0 0.0 0.0 6.0 0.0
|
|---|
| 15729 | 1 H dyz 0.0 0.0 9.0 0.0 2.3 0.0
|
|---|
| 15730 | 1 H dx2y2 0.3 6.5 0.0 3.8 0.0 0.5
|
|---|
| 15731 | 1 H dxy 0.3 0.7 0.0 1.6 0.0 3.6
|
|---|
| 15732 | 2 H s 1.4 1.1 0.0 0.4 0.0 0.5
|
|---|
| 15733 | 2 H pz 0.0 0.0 1.7 0.0 0.2 0.0
|
|---|
| 15734 | 2 H px 1.2 0.0 0.0 0.4 0.0 0.9
|
|---|
| 15735 | 2 H py 0.6 1.1 0.0 0.0 0.0 0.4
|
|---|
| 15736 | 2 H dz2 3.0 0.0 0.0 0.3 0.0 0.0
|
|---|
| 15737 | 2 H dxz 0.0 0.0 3.1 0.0 0.0 0.0
|
|---|
| 15738 | 2 H dyz 0.0 0.0 3.3 0.0 0.3 0.0
|
|---|
| 15739 | 2 H dx2y2 1.5 2.3 0.0 0.2 0.0 0.8
|
|---|
| 15740 | 2 H dxy 4.3 0.1 0.0 0.1 0.0 2.3
|
|---|
| 15741 | 3 N s 0.2 2.4 0.0 0.8 0.0 3.8
|
|---|
| 15742 | 3 N pz 0.0 0.0 0.3 0.0 3.2 0.0
|
|---|
| 15743 | 3 N px 1.0 3.2 0.0 0.7 0.0 2.9
|
|---|
| 15744 | 3 N py 0.1 1.8 0.0 1.2 0.0 1.8
|
|---|
| 15745 | 3 N dz2 1.3 5.5 0.0 1.4 0.0 0.4
|
|---|
| 15746 | 3 N dxz 0.0 0.0 1.2 0.0 2.7 0.0
|
|---|
| 15747 | 3 N dyz 0.0 0.0 0.6 0.0 1.9 0.0
|
|---|
| 15748 | 3 N dx2y2 2.8 0.0 0.0 5.9 0.0 1.2
|
|---|
| 15749 | 3 N dxy 0.1 4.2 0.0 0.0 0.0 2.2
|
|---|
| 15750 | 3 N f+1 0.5 0.0 0.0 0.1 0.0 0.1
|
|---|
| 15751 | 3 N f-1 0.0 0.4 0.0 0.5 0.0 2.5
|
|---|
| 15752 | 3 N f+2 0.0 0.0 0.0 0.0 3.6 0.0
|
|---|
| 15753 | 3 N f-2 0.0 0.0 0.9 0.0 2.5 0.0
|
|---|
| 15754 | 3 N f+3 0.2 1.7 0.0 0.0 0.0 0.2
|
|---|
| 15755 | 3 N f-3 0.0 0.1 0.0 0.5 0.0 0.7
|
|---|
| 15756 | 4 H s 0.4 0.3 0.0 0.2 1.1 1.2
|
|---|
| 15757 | 4 H pz 0.1 1.2 0.1 0.0 0.3 0.1
|
|---|
| 15758 | 4 H px 0.8 0.2 0.1 0.5 0.2 0.0
|
|---|
| 15759 | 4 H py 0.1 0.1 0.1 0.1 0.9 1.4
|
|---|
| 15760 | 4 H dz2 3.2 3.4 0.2 0.0 0.6 0.1
|
|---|
| 15761 | 4 H dxz 0.1 0.1 0.9 0.2 0.7 0.1
|
|---|
| 15762 | 4 H dyz 0.3 0.0 3.7 0.6 0.2 1.3
|
|---|
| 15763 | 4 H dx2y2 0.0 0.0 0.0 5.4 5.0 4.7
|
|---|
| 15764 | 4 H dxy 0.1 1.3 0.2 1.5 1.3 0.3
|
|---|
| 15765 | 5 H s 0.4 0.3 0.0 0.2 1.1 1.2
|
|---|
| 15766 | 5 H pz 0.1 1.2 0.1 0.0 0.3 0.1
|
|---|
| 15767 | 5 H px 0.8 0.2 0.1 0.5 0.2 0.0
|
|---|
| 15768 | 5 H py 0.1 0.1 0.1 0.1 0.9 1.4
|
|---|
| 15769 | 5 H dz2 3.1 3.4 0.2 0.0 0.6 0.1
|
|---|
| 15770 | 5 H dxz 0.1 0.1 0.9 0.2 0.7 0.1
|
|---|
| 15771 | 5 H dyz 0.3 0.0 3.7 0.6 0.2 1.3
|
|---|
| 15772 | 5 H dx2y2 0.0 0.0 0.0 5.4 5.0 4.7
|
|---|
| 15773 | 5 H dxy 0.1 1.3 0.2 1.5 1.3 0.3
|
|---|
| 15774 | 6 C s 2.2 0.5 0.0 1.2 0.0 1.3
|
|---|
| 15775 | 6 C pz 0.0 0.0 0.6 0.0 12.8 0.0
|
|---|
| 15776 | 6 C px 2.3 0.4 0.0 0.2 0.0 9.6
|
|---|
| 15777 | 6 C py 0.5 0.5 0.0 1.0 0.0 4.6
|
|---|
| 15778 | 6 C dz2 1.3 0.1 0.0 0.8 0.0 2.6
|
|---|
| 15779 | 6 C dxz 0.0 0.0 5.4 0.0 0.7 0.0
|
|---|
| 15780 | 6 C dyz 0.0 0.0 0.2 0.0 3.0 0.0
|
|---|
| 15781 | 6 C dx2y2 0.7 0.1 0.0 0.7 0.0 0.1
|
|---|
| 15782 | 6 C dxy 1.1 0.1 0.0 0.5 0.0 1.3
|
|---|
| 15783 | 6 C f0 0.0 0.0 0.5 0.0 3.9 0.0
|
|---|
| 15784 | 6 C f+1 1.8 0.0 0.0 5.3 0.0 0.5
|
|---|
| 15785 | 6 C f-1 0.0 0.1 0.0 1.7 0.0 2.9
|
|---|
| 15786 | 6 C f+2 0.0 0.0 2.2 0.0 0.9 0.0
|
|---|
| 15787 | 6 C f-2 0.0 0.0 1.1 0.0 1.6 0.0
|
|---|
| 15788 | 6 C f+3 0.0 0.0 0.0 2.1 0.0 0.2
|
|---|
| 15789 | 6 C f-3 1.7 1.1 0.0 1.7 0.0 2.9
|
|---|
| 15790 | 7 H s 1.5 0.2 0.0 2.4 0.0 1.3
|
|---|
| 15791 | 7 H pz 0.0 0.0 0.1 0.0 0.7 0.0
|
|---|
| 15792 | 7 H px 2.0 0.0 0.0 1.6 0.0 0.4
|
|---|
| 15793 | 7 H py 0.3 0.3 0.0 0.5 0.0 0.3
|
|---|
| 15794 | 7 H dz2 0.1 0.1 0.0 0.1 0.0 1.5
|
|---|
| 15795 | 7 H dxz 0.0 0.0 5.1 0.0 0.2 0.0
|
|---|
| 15796 | 7 H dyz 0.0 0.0 2.9 0.0 1.0 0.0
|
|---|
| 15797 | 7 H dx2y2 1.6 0.1 0.0 0.7 0.0 1.6
|
|---|
| 15798 | 7 H dxy 6.5 0.0 0.0 0.3 0.0 1.1
|
|---|
| 15799 | 8 H s 1.2 0.1 1.1 0.2 1.6 1.1
|
|---|
| 15800 | 8 H pz 0.5 0.1 0.4 1.5 0.4 0.7
|
|---|
| 15801 | 8 H px 1.8 0.0 0.5 0.8 0.7 1.1
|
|---|
| 15802 | 8 H py 0.2 0.0 0.8 0.3 1.7 0.5
|
|---|
| 15803 | 8 H dz2 0.3 0.0 0.9 2.3 2.2 0.3
|
|---|
| 15804 | 8 H dxz 0.1 0.0 2.6 1.8 0.7 0.2
|
|---|
| 15805 | 8 H dyz 1.3 0.0 3.3 0.5 0.0 1.3
|
|---|
| 15806 | 8 H dx2y2 0.9 0.0 0.0 1.0 1.9 0.0
|
|---|
| 15807 | 8 H dxy 6.4 0.0 11.0 1.9 0.5 1.2
|
|---|
| 15808 | 9 H s 1.2 0.1 1.1 0.2 1.6 1.1
|
|---|
| 15809 | 9 H pz 0.5 0.1 0.4 1.5 0.4 0.7
|
|---|
| 15810 | 9 H px 1.8 0.0 0.5 0.8 0.7 1.1
|
|---|
| 15811 | 9 H py 0.2 0.0 0.8 0.3 1.7 0.5
|
|---|
| 15812 | 9 H dz2 0.3 0.0 1.0 2.3 2.2 0.3
|
|---|
| 15813 | 9 H dxz 0.1 0.0 2.6 1.7 0.7 0.2
|
|---|
| 15814 | 9 H dyz 1.4 0.0 3.3 0.5 0.0 1.3
|
|---|
| 15815 | 9 H dx2y2 0.9 0.0 0.0 1.0 1.9 0.0
|
|---|
| 15816 | 9 H dxy 6.2 0.0 11.0 1.9 0.5 1.2
|
|---|
| 15817 |
|
|---|
| 15818 | 144 145 146 147 148 149
|
|---|
| 15819 | 1.50327 1.52675 1.53535 1.55956 1.61842 1.62854
|
|---|
| 15820 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 15821 | -------- -------- -------- -------- -------- --------
|
|---|
| 15822 | 0 S s 2.5 0.0 1.4 0.0 9.9 0.8
|
|---|
| 15823 | 0 S pz 0.0 0.1 0.0 0.9 0.0 0.0
|
|---|
| 15824 | 0 S px 0.3 0.0 0.5 0.0 4.6 0.1
|
|---|
| 15825 | 0 S py 2.1 0.0 0.9 0.0 2.4 0.9
|
|---|
| 15826 | 0 S dz2 0.0 0.0 0.0 0.0 2.9 0.8
|
|---|
| 15827 | 0 S dxz 0.0 0.1 0.0 3.3 0.0 0.0
|
|---|
| 15828 | 0 S dyz 0.0 0.8 0.0 0.1 0.0 0.0
|
|---|
| 15829 | 0 S dx2y2 6.2 0.0 3.8 0.0 0.2 0.1
|
|---|
| 15830 | 0 S dxy 0.7 0.0 0.2 0.0 0.9 1.1
|
|---|
| 15831 | 0 S f0 0.0 0.1 0.0 0.7 0.0 0.0
|
|---|
| 15832 | 0 S f+1 0.3 0.0 0.6 0.0 0.3 0.0
|
|---|
| 15833 | 0 S f-1 0.9 0.0 0.2 0.0 0.1 0.4
|
|---|
| 15834 | 0 S f+2 0.0 0.1 0.0 1.6 0.0 0.0
|
|---|
| 15835 | 0 S f-2 0.0 1.7 0.0 0.3 0.0 0.0
|
|---|
| 15836 | 0 S f+3 0.8 0.0 4.7 0.0 0.4 0.3
|
|---|
| 15837 | 0 S f-3 1.3 0.0 2.0 0.0 2.2 0.5
|
|---|
| 15838 | 1 H s 4.1 0.0 3.8 0.0 1.5 0.0
|
|---|
| 15839 | 1 H pz 0.0 0.2 0.0 10.4 0.0 0.0
|
|---|
| 15840 | 1 H px 0.4 0.0 0.5 0.0 5.0 0.2
|
|---|
| 15841 | 1 H py 1.0 0.0 4.5 0.0 2.6 3.2
|
|---|
| 15842 | 1 H dz2 0.7 0.0 4.1 0.0 0.4 0.0
|
|---|
| 15843 | 1 H dxz 0.0 0.4 0.0 6.0 0.0 0.0
|
|---|
| 15844 | 1 H dyz 0.0 11.9 0.0 0.9 0.0 0.0
|
|---|
| 15845 | 1 H dx2y2 0.3 0.0 4.5 0.0 0.1 0.0
|
|---|
| 15846 | 1 H dxy 4.0 0.0 0.6 0.0 0.0 0.5
|
|---|
| 15847 | 2 H s 0.7 0.0 0.5 0.0 3.2 0.2
|
|---|
| 15848 | 2 H pz 0.0 0.5 0.0 0.3 0.0 0.0
|
|---|
| 15849 | 2 H px 0.3 0.0 2.0 0.0 10.0 0.2
|
|---|
| 15850 | 2 H py 0.8 0.0 0.6 0.0 0.7 0.1
|
|---|
| 15851 | 2 H dz2 0.2 0.0 0.7 0.0 0.4 0.1
|
|---|
| 15852 | 2 H dxz 0.0 0.1 0.0 0.1 0.0 0.0
|
|---|
| 15853 | 2 H dx2y2 1.2 0.0 2.0 0.0 1.7 0.2
|
|---|
| 15854 | 2 H dxy 0.0 0.0 0.2 0.0 1.2 0.1
|
|---|
| 15855 | 3 N s 1.8 0.0 1.4 0.0 0.5 1.1
|
|---|
| 15856 | 3 N pz 0.0 0.1 0.0 2.8 0.0 0.0
|
|---|
| 15857 | 3 N px 2.6 0.0 1.1 0.0 2.9 1.8
|
|---|
| 15858 | 3 N py 1.9 0.0 0.8 0.0 2.2 2.2
|
|---|
| 15859 | 3 N dz2 0.2 0.0 0.1 0.0 4.0 4.5
|
|---|
| 15860 | 3 N dxz 0.0 1.4 0.0 16.9 0.0 0.0
|
|---|
| 15861 | 3 N dyz 0.0 21.1 0.0 1.9 0.0 0.0
|
|---|
| 15862 | 3 N dx2y2 5.1 0.0 4.9 0.0 4.2 5.8
|
|---|
| 15863 | 3 N dxy 6.5 0.0 5.2 0.0 0.2 2.5
|
|---|
| 15864 | 3 N f0 0.0 0.0 0.0 3.4 0.0 0.0
|
|---|
| 15865 | 3 N f+1 1.1 0.0 1.3 0.0 0.6 5.9
|
|---|
| 15866 | 3 N f-1 0.8 0.0 2.3 0.0 0.5 1.3
|
|---|
| 15867 | 3 N f+2 0.0 1.2 0.0 0.0 0.0 0.0
|
|---|
| 15868 | 3 N f-2 0.0 4.2 0.0 0.5 0.0 0.0
|
|---|
| 15869 | 3 N f+3 0.0 0.0 0.3 0.0 0.6 2.7
|
|---|
| 15870 | 3 N f-3 4.0 0.0 0.1 0.0 0.6 2.8
|
|---|
| 15871 | 4 H s 2.5 0.4 0.0 0.6 0.3 0.9
|
|---|
| 15872 | 4 H pz 1.5 0.0 0.2 0.5 0.5 1.0
|
|---|
| 15873 | 4 H px 0.2 0.2 0.4 0.6 0.6 0.9
|
|---|
| 15874 | 4 H py 0.3 4.3 0.1 1.0 0.7 0.9
|
|---|
| 15875 | 4 H dz2 0.5 0.6 0.8 1.3 0.1 1.9
|
|---|
| 15876 | 4 H dxz 0.1 0.3 0.2 6.5 0.4 1.6
|
|---|
| 15877 | 4 H dyz 0.1 0.7 0.6 0.2 0.9 0.1
|
|---|
| 15878 | 4 H dx2y2 2.6 1.6 0.1 0.1 1.7 0.7
|
|---|
| 15879 | 4 H dxy 0.5 2.1 1.0 0.4 0.1 1.4
|
|---|
| 15880 | 5 H s 2.5 0.4 0.0 0.6 0.3 0.9
|
|---|
| 15881 | 5 H pz 1.5 0.0 0.2 0.5 0.5 1.0
|
|---|
| 15882 | 5 H px 0.2 0.2 0.4 0.6 0.6 0.9
|
|---|
| 15883 | 5 H py 0.3 4.3 0.1 1.0 0.7 0.9
|
|---|
| 15884 | 5 H dz2 0.5 0.6 0.8 1.3 0.1 1.8
|
|---|
| 15885 | 5 H dxz 0.1 0.3 0.1 6.5 0.4 1.6
|
|---|
| 15886 | 5 H dyz 0.1 0.7 0.6 0.2 0.9 0.1
|
|---|
| 15887 | 5 H dx2y2 2.6 1.6 0.1 0.1 1.7 0.7
|
|---|
| 15888 | 5 H dxy 0.5 2.1 1.0 0.4 0.1 1.3
|
|---|
| 15889 | 6 C s 0.3 0.0 1.3 0.0 0.2 1.8
|
|---|
| 15890 | 6 C pz 0.0 2.8 0.0 10.8 0.0 0.0
|
|---|
| 15891 | 6 C px 0.6 0.0 1.3 0.0 1.1 0.5
|
|---|
| 15892 | 6 C py 0.3 0.0 0.7 0.0 1.0 10.3
|
|---|
| 15893 | 6 C dz2 0.0 0.0 0.2 0.0 0.1 0.1
|
|---|
| 15894 | 6 C dxz 0.0 0.3 0.0 1.5 0.0 0.0
|
|---|
| 15895 | 6 C dyz 0.0 4.3 0.0 1.3 0.0 0.0
|
|---|
| 15896 | 6 C dx2y2 0.9 0.0 0.8 0.0 0.3 1.4
|
|---|
| 15897 | 6 C dxy 4.1 0.0 0.6 0.0 0.2 0.0
|
|---|
| 15898 | 6 C f0 0.0 0.2 0.0 0.1 0.0 0.0
|
|---|
| 15899 | 6 C f+1 2.1 0.0 2.8 0.0 0.4 2.4
|
|---|
| 15900 | 6 C f-1 0.2 0.0 3.9 0.0 1.2 5.0
|
|---|
| 15901 | 6 C f+2 0.0 0.0 0.0 0.9 0.0 0.0
|
|---|
| 15902 | 6 C f-2 0.0 7.5 0.0 0.5 0.0 0.0
|
|---|
| 15903 | 6 C f+3 3.3 0.0 1.4 0.0 6.2 4.9
|
|---|
| 15904 | 6 C f-3 6.0 0.0 3.5 0.0 0.0 0.2
|
|---|
| 15905 | 7 H s 2.2 0.0 2.1 0.0 0.2 0.3
|
|---|
| 15906 | 7 H pz 0.0 1.1 0.0 3.5 0.0 0.0
|
|---|
| 15907 | 7 H px 0.1 0.0 0.0 0.0 1.8 0.4
|
|---|
| 15908 | 7 H py 0.5 0.0 0.4 0.0 2.2 1.6
|
|---|
| 15909 | 7 H dz2 0.0 0.0 0.1 0.0 0.3 0.5
|
|---|
| 15910 | 7 H dxz 0.0 4.7 0.0 0.8 0.0 0.0
|
|---|
| 15911 | 7 H dyz 0.0 1.2 0.0 0.4 0.0 0.0
|
|---|
| 15912 | 7 H dx2y2 0.5 0.0 1.8 0.0 3.9 1.1
|
|---|
| 15913 | 7 H dxy 0.1 0.0 1.5 0.0 0.1 0.0
|
|---|
| 15914 | 8 H s 0.1 0.3 1.8 0.9 0.1 0.2
|
|---|
| 15915 | 8 H pz 0.6 0.2 0.8 0.9 0.1 0.1
|
|---|
| 15916 | 8 H px 0.0 0.4 0.2 0.4 0.4 0.1
|
|---|
| 15917 | 8 H py 0.3 0.3 0.6 0.4 0.1 1.5
|
|---|
| 15918 | 8 H dz2 2.6 0.5 0.3 0.2 0.4 0.0
|
|---|
| 15919 | 8 H dxz 0.0 0.2 0.0 0.2 0.1 0.3
|
|---|
| 15920 | 8 H dyz 0.2 3.7 0.7 0.2 0.1 1.1
|
|---|
| 15921 | 8 H dx2y2 0.0 0.1 1.1 0.3 0.3 0.3
|
|---|
| 15922 | 8 H dxy 0.8 1.2 2.1 0.2 0.2 1.5
|
|---|
| 15923 | 9 H s 0.1 0.3 1.8 0.9 0.1 0.2
|
|---|
| 15924 | 9 H pz 0.6 0.2 0.8 0.9 0.1 0.1
|
|---|
| 15925 | 9 H px 0.0 0.4 0.2 0.4 0.4 0.1
|
|---|
| 15926 | 9 H py 0.3 0.3 0.6 0.4 0.1 1.5
|
|---|
| 15927 | 9 H dz2 2.6 0.5 0.2 0.2 0.4 0.0
|
|---|
| 15928 | 9 H dxz 0.0 0.2 0.0 0.2 0.1 0.3
|
|---|
| 15929 | 9 H dyz 0.2 3.6 0.7 0.2 0.1 1.1
|
|---|
| 15930 | 9 H dx2y2 0.0 0.1 1.1 0.3 0.3 0.3
|
|---|
| 15931 | 9 H dxy 0.8 1.2 2.0 0.2 0.2 1.5
|
|---|
| 15932 |
|
|---|
| 15933 | 150 151 152 153 154 155
|
|---|
| 15934 | 1.62893 1.64599 1.65426 1.66010 1.67073 1.67399
|
|---|
| 15935 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 15936 | -------- -------- -------- -------- -------- --------
|
|---|
| 15937 | 0 S s 0.0 1.4 1.6 0.0 0.0 2.4
|
|---|
| 15938 | 0 S pz 2.6 0.0 0.0 0.2 8.5 0.0
|
|---|
| 15939 | 0 S px 0.0 2.3 0.2 0.0 0.0 2.7
|
|---|
| 15940 | 0 S py 0.0 0.8 0.4 0.0 0.0 0.7
|
|---|
| 15941 | 0 S dz2 0.0 1.6 1.7 0.0 0.0 0.8
|
|---|
| 15942 | 0 S dxz 0.1 0.0 0.0 1.7 0.3 0.0
|
|---|
| 15943 | 0 S dyz 2.5 0.0 0.0 1.2 10.9 0.0
|
|---|
| 15944 | 0 S dx2y2 0.0 0.1 0.4 0.0 0.0 0.3
|
|---|
| 15945 | 0 S dxy 0.0 11.1 4.8 0.0 0.0 0.5
|
|---|
| 15946 | 0 S f0 0.7 0.0 0.0 0.1 2.9 0.0
|
|---|
| 15947 | 0 S f+1 0.0 0.3 0.3 0.0 0.0 0.0
|
|---|
| 15948 | 0 S f-1 0.0 0.2 0.1 0.0 0.0 0.5
|
|---|
| 15949 | 0 S f+2 0.7 0.0 0.0 1.0 2.0 0.0
|
|---|
| 15950 | 0 S f-2 1.0 0.0 0.0 0.2 0.7 0.0
|
|---|
| 15951 | 0 S f+3 0.0 5.2 0.6 0.0 0.0 0.0
|
|---|
| 15952 | 0 S f-3 0.0 0.3 2.7 0.0 0.0 1.2
|
|---|
| 15953 | 1 H s 0.0 0.8 0.0 0.0 0.0 1.9
|
|---|
| 15954 | 1 H pz 0.4 0.0 0.0 5.0 1.9 0.0
|
|---|
| 15955 | 1 H px 0.0 0.9 0.4 0.0 0.0 0.5
|
|---|
| 15956 | 1 H py 0.0 0.1 6.9 0.0 0.0 2.0
|
|---|
| 15957 | 1 H dz2 0.0 0.5 0.8 0.0 0.0 2.9
|
|---|
| 15958 | 1 H dxz 0.2 0.0 0.0 0.5 0.3 0.0
|
|---|
| 15959 | 1 H dyz 0.3 0.0 0.0 0.6 0.6 0.0
|
|---|
| 15960 | 1 H dx2y2 0.0 0.6 0.3 0.0 0.0 0.3
|
|---|
| 15961 | 1 H dxy 0.0 3.0 1.5 0.0 0.0 0.1
|
|---|
| 15962 | 2 H s 0.0 1.4 0.4 0.0 0.0 1.6
|
|---|
| 15963 | 2 H pz 10.5 0.0 0.0 1.8 32.5 0.0
|
|---|
| 15964 | 2 H px 0.0 18.9 1.1 0.0 0.0 3.6
|
|---|
| 15965 | 2 H py 0.0 0.1 0.5 0.0 0.0 1.3
|
|---|
| 15966 | 2 H dyz 1.6 0.0 0.0 0.4 5.1 0.0
|
|---|
| 15967 | 2 H dx2y2 0.0 0.1 0.0 0.0 0.0 1.0
|
|---|
| 15968 | 2 H dxy 0.0 3.9 0.6 0.0 0.0 1.1
|
|---|
| 15969 | 3 N s 0.0 1.7 0.1 0.0 0.0 1.8
|
|---|
| 15970 | 3 N pz 0.9 0.0 0.0 0.5 0.1 0.0
|
|---|
| 15971 | 3 N px 0.0 0.5 2.4 0.0 0.0 1.5
|
|---|
| 15972 | 3 N py 0.0 0.3 0.4 0.0 0.0 4.3
|
|---|
| 15973 | 3 N dz2 0.0 2.4 1.2 0.0 0.0 1.4
|
|---|
| 15974 | 3 N dxz 0.7 0.0 0.0 0.8 0.1 0.0
|
|---|
| 15975 | 3 N dyz 4.6 0.0 0.0 0.2 2.2 0.0
|
|---|
| 15976 | 3 N dx2y2 0.0 0.3 4.7 0.0 0.0 0.7
|
|---|
| 15977 | 3 N dxy 0.0 7.8 4.2 0.0 0.0 4.5
|
|---|
| 15978 | 3 N f0 0.0 0.0 0.0 0.3 2.1 0.0
|
|---|
| 15979 | 3 N f+1 0.0 1.9 0.1 0.0 0.0 4.4
|
|---|
| 15980 | 3 N f-1 0.0 0.9 0.0 0.0 0.0 0.0
|
|---|
| 15981 | 3 N f+2 3.1 0.0 0.0 0.5 0.8 0.0
|
|---|
| 15982 | 3 N f-2 6.5 0.0 0.0 1.0 0.3 0.0
|
|---|
| 15983 | 3 N f+3 0.0 0.0 1.4 0.0 0.0 0.1
|
|---|
| 15984 | 3 N f-3 0.0 0.0 0.4 0.0 0.0 0.7
|
|---|
| 15985 | 4 H s 0.2 0.3 0.2 0.0 0.1 0.2
|
|---|
| 15986 | 4 H pz 0.2 0.2 0.3 0.1 0.7 0.9
|
|---|
| 15987 | 4 H px 0.9 0.5 1.4 0.0 0.8 0.1
|
|---|
| 15988 | 4 H py 0.0 0.1 0.3 0.0 0.0 1.5
|
|---|
| 15989 | 4 H dz2 0.1 0.4 0.0 0.0 1.1 0.2
|
|---|
| 15990 | 4 H dxz 0.5 0.1 0.0 0.0 0.5 0.1
|
|---|
| 15991 | 4 H dyz 0.4 0.4 0.5 0.1 0.2 0.6
|
|---|
| 15992 | 4 H dx2y2 0.1 0.2 0.3 0.0 0.1 0.2
|
|---|
| 15993 | 4 H dxy 0.3 1.5 0.7 0.7 0.0 0.2
|
|---|
| 15994 | 5 H s 0.2 0.3 0.2 0.0 0.1 0.2
|
|---|
| 15995 | 5 H pz 0.2 0.2 0.3 0.1 0.7 0.9
|
|---|
| 15996 | 5 H px 0.9 0.5 1.4 0.0 0.8 0.1
|
|---|
| 15997 | 5 H py 0.0 0.1 0.3 0.0 0.0 1.5
|
|---|
| 15998 | 5 H dz2 0.1 0.4 0.0 0.0 1.1 0.2
|
|---|
| 15999 | 5 H dxz 0.5 0.1 0.0 0.0 0.5 0.1
|
|---|
| 16000 | 5 H dyz 0.4 0.4 0.5 0.1 0.2 0.6
|
|---|
| 16001 | 5 H dx2y2 0.1 0.2 0.3 0.0 0.1 0.2
|
|---|
| 16002 | 5 H dxy 0.3 1.5 0.7 0.7 0.0 0.2
|
|---|
| 16003 | 6 C s 0.0 0.5 0.4 0.0 0.0 1.0
|
|---|
| 16004 | 6 C pz 2.5 0.0 0.0 3.2 1.6 0.0
|
|---|
| 16005 | 6 C px 0.0 0.5 12.9 0.0 0.0 4.1
|
|---|
| 16006 | 6 C py 0.0 1.2 1.2 0.0 0.0 9.5
|
|---|
| 16007 | 6 C dz2 0.0 0.7 0.4 0.0 0.0 0.6
|
|---|
| 16008 | 6 C dxz 0.4 0.0 0.0 0.3 0.5 0.0
|
|---|
| 16009 | 6 C dyz 1.8 0.0 0.0 0.0 0.4 0.0
|
|---|
| 16010 | 6 C dx2y2 0.0 0.8 0.9 0.0 0.0 3.5
|
|---|
| 16011 | 6 C dxy 0.0 1.0 0.5 0.0 0.0 1.3
|
|---|
| 16012 | 6 C f0 6.0 0.0 0.0 20.7 1.7 0.0
|
|---|
| 16013 | 6 C f+1 0.0 4.4 2.5 0.0 0.0 1.6
|
|---|
| 16014 | 6 C f-1 0.0 1.8 0.5 0.0 0.0 1.2
|
|---|
| 16015 | 6 C f+2 15.4 0.0 0.0 10.9 0.1 0.0
|
|---|
| 16016 | 6 C f-2 6.3 0.0 0.0 0.4 2.8 0.0
|
|---|
| 16017 | 6 C f+3 0.0 0.4 2.6 0.0 0.0 0.1
|
|---|
| 16018 | 6 C f-3 0.0 1.6 1.9 0.0 0.0 4.8
|
|---|
| 16019 | 7 H s 0.0 2.1 3.1 0.0 0.0 0.5
|
|---|
| 16020 | 7 H pz 1.9 0.0 0.0 1.9 2.3 0.0
|
|---|
| 16021 | 7 H px 0.0 0.8 1.7 0.0 0.0 1.4
|
|---|
| 16022 | 7 H py 0.0 0.4 0.8 0.0 0.0 5.5
|
|---|
| 16023 | 7 H dz2 0.0 0.3 0.2 0.0 0.0 0.5
|
|---|
| 16024 | 7 H dxz 1.0 0.0 0.0 3.5 2.3 0.0
|
|---|
| 16025 | 7 H dyz 7.0 0.0 0.0 0.2 1.2 0.0
|
|---|
| 16026 | 7 H dx2y2 0.0 0.0 2.2 0.0 0.0 0.7
|
|---|
| 16027 | 7 H dxy 0.0 0.4 1.0 0.0 0.0 0.4
|
|---|
| 16028 | 8 H s 3.9 0.2 0.1 0.4 0.9 0.1
|
|---|
| 16029 | 8 H pz 0.3 0.3 0.0 4.4 0.5 0.2
|
|---|
| 16030 | 8 H px 0.2 0.1 3.9 4.3 0.1 0.3
|
|---|
| 16031 | 8 H py 0.0 0.1 1.7 0.0 0.2 3.5
|
|---|
| 16032 | 8 H dz2 0.2 0.2 0.1 7.6 0.2 0.2
|
|---|
| 16033 | 8 H dxz 0.1 0.3 0.0 2.9 0.0 0.1
|
|---|
| 16034 | 8 H dyz 1.2 0.5 0.4 0.3 0.2 0.0
|
|---|
| 16035 | 8 H dx2y2 1.1 0.3 1.4 0.8 0.3 0.3
|
|---|
| 16036 | 8 H dxy 1.0 1.2 2.1 0.0 1.9 0.5
|
|---|
| 16037 | 9 H s 3.9 0.2 0.1 0.4 0.9 0.1
|
|---|
| 16038 | 9 H pz 0.3 0.3 0.0 4.3 0.5 0.2
|
|---|
| 16039 | 9 H px 0.2 0.1 3.9 4.3 0.1 0.3
|
|---|
| 16040 | 9 H py 0.0 0.1 1.7 0.0 0.2 3.5
|
|---|
| 16041 | 9 H dz2 0.2 0.2 0.1 7.6 0.2 0.2
|
|---|
| 16042 | 9 H dxz 0.1 0.3 0.0 2.9 0.0 0.1
|
|---|
| 16043 | 9 H dyz 1.1 0.5 0.4 0.3 0.2 0.0
|
|---|
| 16044 | 9 H dx2y2 1.1 0.3 1.4 0.8 0.3 0.3
|
|---|
| 16045 | 9 H dxy 1.0 1.2 2.1 0.0 1.9 0.4
|
|---|
| 16046 |
|
|---|
| 16047 | 156 157 158 159 160 161
|
|---|
| 16048 | 1.69008 1.70782 1.72787 1.74173 1.79678 1.83676
|
|---|
| 16049 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 16050 | -------- -------- -------- -------- -------- --------
|
|---|
| 16051 | 0 S s 0.0 4.8 0.7 0.0 0.6 1.3
|
|---|
| 16052 | 0 S pz 0.4 0.0 0.0 2.7 0.0 0.0
|
|---|
| 16053 | 0 S px 0.0 0.6 0.9 0.0 0.3 0.9
|
|---|
| 16054 | 0 S py 0.0 1.4 0.1 0.0 1.0 1.6
|
|---|
| 16055 | 0 S dz2 0.0 0.2 0.1 0.0 0.7 1.2
|
|---|
| 16056 | 0 S dxz 0.4 0.0 0.0 8.9 0.0 0.0
|
|---|
| 16057 | 0 S dyz 1.8 0.0 0.0 0.5 0.0 0.0
|
|---|
| 16058 | 0 S dx2y2 0.0 0.3 0.0 0.0 0.2 6.9
|
|---|
| 16059 | 0 S dxy 0.0 0.5 0.2 0.0 9.1 0.6
|
|---|
| 16060 | 0 S f0 0.3 0.0 0.0 0.6 0.0 0.0
|
|---|
| 16061 | 0 S f+1 0.0 0.1 0.2 0.0 0.4 1.0
|
|---|
| 16062 | 0 S f-1 0.0 0.3 0.2 0.0 0.1 3.0
|
|---|
| 16063 | 0 S f+2 1.6 0.0 0.0 4.2 0.0 0.0
|
|---|
| 16064 | 0 S f-2 0.4 0.0 0.0 0.0 0.0 0.0
|
|---|
| 16065 | 0 S f+3 0.0 0.9 0.1 0.0 1.2 1.4
|
|---|
| 16066 | 0 S f-3 0.0 0.4 0.8 0.0 1.5 8.2
|
|---|
| 16067 | 1 H s 0.0 0.3 0.4 0.0 0.6 2.5
|
|---|
| 16068 | 1 H pz 0.7 0.0 0.0 22.5 0.0 0.0
|
|---|
| 16069 | 1 H px 0.0 0.3 0.1 0.0 1.0 0.4
|
|---|
| 16070 | 1 H py 0.0 1.5 0.9 0.0 13.9 1.2
|
|---|
| 16071 | 1 H dz2 0.0 0.9 0.1 0.0 0.2 0.1
|
|---|
| 16072 | 1 H dxz 0.8 0.0 0.0 5.9 0.0 0.0
|
|---|
| 16073 | 1 H dyz 0.1 0.0 0.0 0.1 0.0 0.0
|
|---|
| 16074 | 1 H dx2y2 0.0 0.9 0.2 0.0 0.4 0.5
|
|---|
| 16075 | 1 H dxy 0.0 0.0 2.0 0.0 0.6 4.4
|
|---|
| 16076 | 2 H s 0.0 1.4 0.6 0.0 0.1 12.1
|
|---|
| 16077 | 2 H pz 7.6 0.0 0.0 1.4 0.0 0.0
|
|---|
| 16078 | 2 H px 0.0 2.7 0.9 0.0 2.8 2.9
|
|---|
| 16079 | 2 H py 0.0 0.9 0.4 0.0 0.4 7.6
|
|---|
| 16080 | 2 H dz2 0.0 0.1 0.0 0.0 0.1 0.3
|
|---|
| 16081 | 2 H dyz 0.9 0.0 0.0 0.2 0.0 0.0
|
|---|
| 16082 | 2 H dx2y2 0.0 0.3 0.1 0.0 0.1 1.3
|
|---|
| 16083 | 2 H dxy 0.0 0.6 0.1 0.0 0.6 0.2
|
|---|
| 16084 | 3 N s 0.0 0.7 1.9 0.0 0.7 0.6
|
|---|
| 16085 | 3 N pz 1.4 0.0 0.0 2.1 0.0 0.0
|
|---|
| 16086 | 3 N px 0.0 1.4 1.4 0.0 4.6 1.0
|
|---|
| 16087 | 3 N py 0.0 0.4 2.8 0.0 0.2 0.3
|
|---|
| 16088 | 3 N dz2 0.0 0.5 0.1 0.0 0.3 0.9
|
|---|
| 16089 | 3 N dxz 3.1 0.0 0.0 0.3 0.0 0.0
|
|---|
| 16090 | 3 N dyz 1.8 0.0 0.0 0.6 0.0 0.0
|
|---|
| 16091 | 3 N dx2y2 0.0 0.6 2.0 0.0 0.1 0.7
|
|---|
| 16092 | 3 N dxy 0.0 2.9 0.0 0.0 2.3 6.7
|
|---|
| 16093 | 3 N f0 4.9 0.0 0.0 4.0 0.0 0.0
|
|---|
| 16094 | 3 N f+1 0.0 0.7 2.7 0.0 2.2 1.8
|
|---|
| 16095 | 3 N f-1 0.0 0.1 4.8 0.0 0.1 2.2
|
|---|
| 16096 | 3 N f+2 0.9 0.0 0.0 6.5 0.0 0.0
|
|---|
| 16097 | 3 N f-2 2.1 0.0 0.0 0.4 0.0 0.0
|
|---|
| 16098 | 3 N f+3 0.0 2.1 0.3 0.0 0.7 0.1
|
|---|
| 16099 | 3 N f-3 0.0 2.7 1.7 0.0 0.9 1.4
|
|---|
| 16100 | 4 H s 0.3 0.2 0.8 0.3 0.5 0.9
|
|---|
| 16101 | 4 H pz 1.8 0.7 0.2 1.7 0.8 0.1
|
|---|
| 16102 | 4 H px 0.4 0.1 0.1 3.6 1.7 0.7
|
|---|
| 16103 | 4 H py 0.1 0.3 0.2 0.1 0.3 0.3
|
|---|
| 16104 | 4 H dz2 1.6 0.1 0.1 0.8 0.3 0.0
|
|---|
| 16105 | 4 H dxz 1.2 0.0 0.1 0.6 0.1 0.0
|
|---|
| 16106 | 4 H dyz 0.3 0.1 0.0 0.1 0.1 0.3
|
|---|
| 16107 | 4 H dx2y2 0.2 0.2 0.2 1.2 0.8 0.2
|
|---|
| 16108 | 4 H dxy 0.1 0.6 0.8 0.1 0.0 0.8
|
|---|
| 16109 | 5 H s 0.3 0.2 0.8 0.3 0.5 0.9
|
|---|
| 16110 | 5 H pz 1.8 0.7 0.2 1.7 0.8 0.1
|
|---|
| 16111 | 5 H px 0.4 0.1 0.1 3.6 1.7 0.8
|
|---|
| 16112 | 5 H py 0.1 0.3 0.2 0.1 0.3 0.3
|
|---|
| 16113 | 5 H dz2 1.6 0.1 0.1 0.8 0.3 0.0
|
|---|
| 16114 | 5 H dxz 1.2 0.0 0.1 0.6 0.1 0.0
|
|---|
| 16115 | 5 H dyz 0.3 0.1 0.0 0.1 0.1 0.3
|
|---|
| 16116 | 5 H dx2y2 0.2 0.2 0.2 1.2 0.8 0.2
|
|---|
| 16117 | 5 H dxy 0.1 0.6 0.8 0.1 0.0 0.8
|
|---|
| 16118 | 6 C s 0.0 7.3 12.7 0.0 2.9 0.3
|
|---|
| 16119 | 6 C pz 11.3 0.0 0.0 2.1 0.0 0.0
|
|---|
| 16120 | 6 C px 0.0 2.7 2.1 0.0 1.4 1.3
|
|---|
| 16121 | 6 C py 0.0 1.4 0.1 0.0 3.9 2.1
|
|---|
| 16122 | 6 C dz2 0.0 3.6 3.6 0.0 0.8 0.1
|
|---|
| 16123 | 6 C dxz 2.2 0.0 0.0 1.0 0.0 0.0
|
|---|
| 16124 | 6 C dyz 0.3 0.0 0.0 0.5 0.0 0.0
|
|---|
| 16125 | 6 C dx2y2 0.0 2.1 1.0 0.0 0.6 0.1
|
|---|
| 16126 | 6 C dxy 0.0 0.3 0.3 0.0 4.0 1.7
|
|---|
| 16127 | 6 C f0 2.1 0.0 0.0 1.6 0.0 0.0
|
|---|
| 16128 | 6 C f+1 0.0 4.1 10.9 0.0 4.5 0.2
|
|---|
| 16129 | 6 C f-1 0.0 2.1 10.2 0.0 5.5 0.5
|
|---|
| 16130 | 6 C f+2 9.5 0.0 0.0 3.3 0.0 0.0
|
|---|
| 16131 | 6 C f-2 1.4 0.0 0.0 0.1 0.0 0.0
|
|---|
| 16132 | 6 C f+3 0.0 4.3 0.7 0.0 1.4 0.9
|
|---|
| 16133 | 6 C f-3 0.0 13.4 2.4 0.0 1.7 0.6
|
|---|
| 16134 | 7 H s 0.0 0.4 2.9 0.0 1.1 1.1
|
|---|
| 16135 | 7 H pz 4.4 0.0 0.0 4.4 0.0 0.0
|
|---|
| 16136 | 7 H px 0.0 0.6 0.4 0.0 0.6 1.6
|
|---|
| 16137 | 7 H py 0.0 0.9 0.5 0.0 1.5 0.4
|
|---|
| 16138 | 7 H dz2 0.0 1.5 0.2 0.0 1.5 0.2
|
|---|
| 16139 | 7 H dxz 1.0 0.0 0.0 1.5 0.0 0.0
|
|---|
| 16140 | 7 H dyz 0.3 0.0 0.0 0.2 0.0 0.0
|
|---|
| 16141 | 7 H dx2y2 0.0 0.2 0.1 0.0 0.1 0.3
|
|---|
| 16142 | 7 H dxy 0.0 1.4 0.6 0.0 1.4 0.5
|
|---|
| 16143 | 8 H s 2.8 4.1 3.5 0.5 0.3 0.2
|
|---|
| 16144 | 8 H pz 3.1 1.3 1.4 0.1 0.6 0.1
|
|---|
| 16145 | 8 H px 0.8 0.6 0.6 1.1 0.5 0.3
|
|---|
| 16146 | 8 H py 2.2 0.7 0.2 0.5 2.1 1.3
|
|---|
| 16147 | 8 H dz2 1.0 0.3 0.7 0.2 0.0 0.2
|
|---|
| 16148 | 8 H dxz 0.5 0.2 1.5 0.4 0.2 0.0
|
|---|
| 16149 | 8 H dyz 0.9 0.2 0.8 0.0 1.1 0.1
|
|---|
| 16150 | 8 H dx2y2 1.5 1.0 0.7 0.8 0.1 0.1
|
|---|
| 16151 | 8 H dxy 0.2 0.3 0.4 0.0 0.1 0.7
|
|---|
| 16152 | 9 H s 2.8 4.1 3.5 0.5 0.3 0.2
|
|---|
| 16153 | 9 H pz 3.1 1.3 1.4 0.1 0.6 0.1
|
|---|
| 16154 | 9 H px 0.8 0.6 0.6 1.1 0.5 0.3
|
|---|
| 16155 | 9 H py 2.2 0.7 0.2 0.5 2.1 1.3
|
|---|
| 16156 | 9 H dz2 1.0 0.3 0.7 0.2 0.0 0.2
|
|---|
| 16157 | 9 H dxz 0.5 0.2 1.5 0.4 0.2 0.0
|
|---|
| 16158 | 9 H dyz 0.9 0.2 0.8 0.0 1.1 0.1
|
|---|
| 16159 | 9 H dx2y2 1.5 1.0 0.7 0.8 0.1 0.1
|
|---|
| 16160 | 9 H dxy 0.2 0.3 0.4 0.0 0.1 0.7
|
|---|
| 16161 |
|
|---|
| 16162 | 162 163 164 165 166 167
|
|---|
| 16163 | 1.83917 1.85678 1.88149 1.89030 1.92839 1.97273
|
|---|
| 16164 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 16165 | -------- -------- -------- -------- -------- --------
|
|---|
| 16166 | 0 S s 0.0 8.3 0.0 3.1 0.3 1.8
|
|---|
| 16167 | 0 S pz 0.1 0.0 4.7 0.0 0.0 0.0
|
|---|
| 16168 | 0 S px 0.0 1.7 0.0 0.6 5.9 0.5
|
|---|
| 16169 | 0 S py 0.0 1.1 0.0 10.3 1.8 0.3
|
|---|
| 16170 | 0 S dz2 0.0 8.9 0.0 4.5 0.6 4.8
|
|---|
| 16171 | 0 S dxz 0.2 0.0 3.6 0.0 0.0 0.0
|
|---|
| 16172 | 0 S dyz 0.3 0.0 0.6 0.0 0.0 0.0
|
|---|
| 16173 | 0 S dx2y2 0.0 0.1 0.0 0.5 6.1 0.0
|
|---|
| 16174 | 0 S dxy 0.0 3.7 0.0 0.7 0.1 0.3
|
|---|
| 16175 | 0 S f0 0.1 0.0 0.2 0.0 0.0 0.0
|
|---|
| 16176 | 0 S f+1 0.0 0.6 0.0 0.1 0.9 0.2
|
|---|
| 16177 | 0 S f-1 0.0 0.1 0.0 1.7 0.1 0.2
|
|---|
| 16178 | 0 S f+2 0.1 0.0 3.9 0.0 0.0 0.0
|
|---|
| 16179 | 0 S f-2 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 16180 | 0 S f+3 0.0 0.5 0.0 0.2 2.5 0.4
|
|---|
| 16181 | 0 S f-3 0.0 1.7 0.0 0.1 0.0 0.1
|
|---|
| 16182 | 1 H s 0.0 0.7 0.0 0.2 2.9 0.4
|
|---|
| 16183 | 1 H pz 0.5 0.0 5.0 0.0 0.0 0.0
|
|---|
| 16184 | 1 H px 0.0 1.0 0.0 2.4 7.5 0.5
|
|---|
| 16185 | 1 H py 0.0 4.0 0.0 6.5 0.0 0.0
|
|---|
| 16186 | 1 H dz2 0.0 0.2 0.0 0.6 0.5 0.3
|
|---|
| 16187 | 1 H dxz 0.4 0.0 15.3 0.0 0.0 0.0
|
|---|
| 16188 | 1 H dyz 0.1 0.0 0.6 0.0 0.0 0.0
|
|---|
| 16189 | 1 H dx2y2 0.0 2.7 0.0 2.6 2.7 2.9
|
|---|
| 16190 | 1 H dxy 0.0 2.7 0.0 8.0 0.9 0.7
|
|---|
| 16191 | 2 H s 0.0 1.3 0.0 4.7 1.5 0.0
|
|---|
| 16192 | 2 H pz 0.1 0.0 0.5 0.0 0.0 0.0
|
|---|
| 16193 | 2 H px 0.0 0.1 0.0 3.4 0.1 1.4
|
|---|
| 16194 | 2 H py 0.0 3.0 0.0 5.1 0.9 0.1
|
|---|
| 16195 | 2 H dz2 0.0 0.8 0.0 0.4 0.1 0.1
|
|---|
| 16196 | 2 H dyz 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 16197 | 2 H dx2y2 0.0 0.4 0.0 2.5 0.7 0.0
|
|---|
| 16198 | 2 H dxy 0.0 0.2 0.0 0.3 0.1 0.0
|
|---|
| 16199 | 3 N s 0.0 0.4 0.0 0.7 2.0 0.5
|
|---|
| 16200 | 3 N pz 1.6 0.0 15.0 0.0 0.0 0.0
|
|---|
| 16201 | 3 N px 0.0 5.2 0.0 0.8 5.3 3.2
|
|---|
| 16202 | 3 N py 0.0 0.4 0.0 0.4 2.7 11.7
|
|---|
| 16203 | 3 N dz2 0.0 1.0 0.0 0.4 1.3 2.9
|
|---|
| 16204 | 3 N dxz 0.3 0.0 3.9 0.0 0.0 0.0
|
|---|
| 16205 | 3 N dyz 2.1 0.0 0.8 0.0 0.0 0.0
|
|---|
| 16206 | 3 N dx2y2 0.0 0.9 0.0 1.9 1.7 0.7
|
|---|
| 16207 | 3 N dxy 0.0 0.4 0.0 3.4 0.4 1.7
|
|---|
| 16208 | 3 N f0 2.4 0.0 3.2 0.0 0.0 0.0
|
|---|
| 16209 | 3 N f+1 0.0 0.1 0.0 0.7 15.4 9.3
|
|---|
| 16210 | 3 N f-1 0.0 0.0 0.0 1.8 0.7 5.7
|
|---|
| 16211 | 3 N f+2 2.2 0.0 0.5 0.0 0.0 0.0
|
|---|
| 16212 | 3 N f-2 0.1 0.0 0.5 0.0 0.0 0.0
|
|---|
| 16213 | 3 N f+3 0.0 1.0 0.0 0.0 1.3 2.0
|
|---|
| 16214 | 3 N f-3 0.0 2.5 0.0 0.4 1.1 3.4
|
|---|
| 16215 | 4 H s 0.3 0.3 2.4 0.1 0.3 0.2
|
|---|
| 16216 | 4 H pz 0.3 0.6 2.2 0.4 0.5 0.2
|
|---|
| 16217 | 4 H px 0.1 1.4 8.9 0.0 1.0 1.2
|
|---|
| 16218 | 4 H py 7.2 0.7 0.8 0.0 1.4 7.3
|
|---|
| 16219 | 4 H dz2 0.4 0.3 0.7 0.0 0.8 0.5
|
|---|
| 16220 | 4 H dxz 0.1 0.1 1.0 0.1 1.1 0.8
|
|---|
| 16221 | 4 H dyz 0.3 0.0 0.3 0.5 0.0 0.3
|
|---|
| 16222 | 4 H dx2y2 0.7 0.1 0.3 0.1 0.3 0.0
|
|---|
| 16223 | 4 H dxy 0.2 0.3 0.3 0.1 0.2 0.2
|
|---|
| 16224 | 5 H s 0.3 0.3 2.4 0.1 0.3 0.2
|
|---|
| 16225 | 5 H pz 0.3 0.6 2.2 0.4 0.5 0.2
|
|---|
| 16226 | 5 H px 0.1 1.4 8.9 0.0 1.0 1.2
|
|---|
| 16227 | 5 H py 7.3 0.7 0.8 0.0 1.4 7.3
|
|---|
| 16228 | 5 H dz2 0.4 0.3 0.7 0.0 0.8 0.5
|
|---|
| 16229 | 5 H dxz 0.1 0.1 1.0 0.1 1.1 0.8
|
|---|
| 16230 | 5 H dyz 0.3 0.0 0.3 0.5 0.0 0.3
|
|---|
| 16231 | 5 H dx2y2 0.7 0.1 0.3 0.1 0.3 0.0
|
|---|
| 16232 | 5 H dxy 0.2 0.3 0.3 0.1 0.2 0.2
|
|---|
| 16233 | 6 C s 0.0 0.2 0.0 0.6 2.8 3.7
|
|---|
| 16234 | 6 C pz 4.4 0.0 0.3 0.0 0.0 0.0
|
|---|
| 16235 | 6 C px 0.0 5.1 0.0 2.6 0.4 0.8
|
|---|
| 16236 | 6 C py 0.0 1.4 0.0 0.3 1.7 1.1
|
|---|
| 16237 | 6 C dz2 0.0 1.0 0.0 2.9 0.8 0.4
|
|---|
| 16238 | 6 C dxz 12.7 0.0 0.1 0.0 0.0 0.0
|
|---|
| 16239 | 6 C dyz 5.9 0.0 0.2 0.0 0.0 0.0
|
|---|
| 16240 | 6 C dx2y2 0.0 0.1 0.0 0.4 1.0 0.4
|
|---|
| 16241 | 6 C dxy 0.0 8.1 0.0 0.6 0.5 0.3
|
|---|
| 16242 | 6 C f0 3.5 0.0 0.1 0.0 0.0 0.0
|
|---|
| 16243 | 6 C f+1 0.0 0.3 0.0 0.9 3.5 1.2
|
|---|
| 16244 | 6 C f-1 0.0 1.1 0.0 1.8 0.3 0.3
|
|---|
| 16245 | 6 C f+2 0.4 0.0 0.5 0.0 0.0 0.0
|
|---|
| 16246 | 6 C f-2 12.0 0.0 0.8 0.0 0.0 0.0
|
|---|
| 16247 | 6 C f+3 0.0 3.7 0.0 1.8 0.2 2.2
|
|---|
| 16248 | 6 C f-3 0.0 0.5 0.0 1.7 0.3 4.7
|
|---|
| 16249 | 7 H s 0.0 1.7 0.0 1.2 1.4 0.7
|
|---|
| 16250 | 7 H pz 0.6 0.0 0.3 0.0 0.0 0.0
|
|---|
| 16251 | 7 H px 0.0 5.8 0.0 1.6 0.7 0.6
|
|---|
| 16252 | 7 H py 0.0 1.0 0.0 2.6 0.9 2.9
|
|---|
| 16253 | 7 H dz2 0.0 0.5 0.0 0.0 1.0 0.2
|
|---|
| 16254 | 7 H dxz 0.1 0.0 0.3 0.0 0.0 0.0
|
|---|
| 16255 | 7 H dyz 1.2 0.0 0.1 0.0 0.0 0.0
|
|---|
| 16256 | 7 H dx2y2 0.0 0.0 0.0 0.2 0.3 0.6
|
|---|
| 16257 | 7 H dxy 0.0 0.7 0.0 2.6 0.8 0.7
|
|---|
| 16258 | 8 H s 2.5 0.4 0.5 0.2 0.1 0.0
|
|---|
| 16259 | 8 H pz 5.4 0.3 0.1 0.4 0.1 0.1
|
|---|
| 16260 | 8 H px 2.8 1.3 0.2 0.9 0.1 0.0
|
|---|
| 16261 | 8 H py 0.9 0.2 1.2 0.1 0.6 0.2
|
|---|
| 16262 | 8 H dz2 0.0 0.0 0.0 0.6 0.2 0.0
|
|---|
| 16263 | 8 H dxz 1.2 0.1 0.0 0.3 0.5 0.1
|
|---|
| 16264 | 8 H dyz 0.4 0.3 0.1 0.1 0.1 0.0
|
|---|
| 16265 | 8 H dx2y2 0.1 0.1 0.0 0.3 0.2 0.1
|
|---|
| 16266 | 8 H dxy 1.3 0.0 0.1 0.2 0.0 0.1
|
|---|
| 16267 | 9 H s 2.5 0.4 0.5 0.2 0.1 0.0
|
|---|
| 16268 | 9 H pz 5.4 0.3 0.1 0.4 0.1 0.1
|
|---|
| 16269 | 9 H px 2.8 1.3 0.3 0.9 0.1 0.0
|
|---|
| 16270 | 9 H py 0.9 0.2 1.2 0.1 0.6 0.2
|
|---|
| 16271 | 9 H dz2 0.0 0.0 0.0 0.6 0.2 0.0
|
|---|
| 16272 | 9 H dxz 1.2 0.1 0.0 0.3 0.5 0.1
|
|---|
| 16273 | 9 H dyz 0.4 0.3 0.1 0.1 0.1 0.0
|
|---|
| 16274 | 9 H dx2y2 0.1 0.1 0.0 0.3 0.2 0.1
|
|---|
| 16275 | 9 H dxy 1.3 0.0 0.1 0.2 0.0 0.1
|
|---|
| 16276 |
|
|---|
| 16277 | 168 169 170 171 172 173
|
|---|
| 16278 | 1.99865 2.00750 2.02646 2.03120 2.05467 2.05625
|
|---|
| 16279 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 16280 | -------- -------- -------- -------- -------- --------
|
|---|
| 16281 | 0 S s 0.0 1.9 0.2 0.0 0.4 0.0
|
|---|
| 16282 | 0 S pz 0.7 0.0 0.0 1.7 0.0 0.2
|
|---|
| 16283 | 0 S px 0.0 0.9 0.6 0.0 0.9 0.0
|
|---|
| 16284 | 0 S py 0.0 0.2 2.4 0.0 0.1 0.0
|
|---|
| 16285 | 0 S dz2 0.0 20.0 7.5 0.0 13.1 0.0
|
|---|
| 16286 | 0 S dxz 2.3 0.0 0.0 2.8 0.0 0.1
|
|---|
| 16287 | 0 S dyz 8.7 0.0 0.0 1.7 0.0 20.7
|
|---|
| 16288 | 0 S dx2y2 0.0 2.0 0.1 0.0 3.3 0.0
|
|---|
| 16289 | 0 S dxy 0.0 1.1 2.0 0.0 1.4 0.0
|
|---|
| 16290 | 0 S f0 0.2 0.0 0.0 0.1 0.0 0.4
|
|---|
| 16291 | 0 S f+1 0.0 0.3 0.2 0.0 0.0 0.0
|
|---|
| 16292 | 0 S f-1 0.0 0.1 0.0 0.0 0.4 0.0
|
|---|
| 16293 | 0 S f+2 0.0 0.0 0.0 0.6 0.0 1.4
|
|---|
| 16294 | 0 S f-2 0.0 0.0 0.0 0.4 0.0 0.3
|
|---|
| 16295 | 0 S f+3 0.0 0.3 0.4 0.0 0.7 0.0
|
|---|
| 16296 | 0 S f-3 0.0 3.4 2.1 0.0 0.1 0.0
|
|---|
| 16297 | 1 H s 0.0 1.4 0.0 0.0 1.2 0.0
|
|---|
| 16298 | 1 H pz 0.2 0.0 0.0 0.8 0.0 0.2
|
|---|
| 16299 | 1 H px 0.0 1.2 1.8 0.0 0.2 0.0
|
|---|
| 16300 | 1 H py 0.0 1.5 1.0 0.0 0.6 0.0
|
|---|
| 16301 | 1 H dz2 0.0 0.1 0.2 0.0 0.3 0.0
|
|---|
| 16302 | 1 H dxz 0.1 0.0 0.0 2.1 0.0 1.3
|
|---|
| 16303 | 1 H dyz 0.0 0.0 0.0 0.1 0.0 0.1
|
|---|
| 16304 | 1 H dx2y2 0.0 3.8 0.9 0.0 0.1 0.0
|
|---|
| 16305 | 1 H dxy 0.0 0.1 2.0 0.0 0.4 0.0
|
|---|
| 16306 | 2 H s 0.0 0.5 0.1 0.0 0.1 0.0
|
|---|
| 16307 | 2 H pz 0.3 0.0 0.0 0.0 0.0 0.6
|
|---|
| 16308 | 2 H px 0.0 1.7 0.1 0.0 0.3 0.0
|
|---|
| 16309 | 2 H py 0.0 0.4 0.1 0.0 0.1 0.0
|
|---|
| 16310 | 2 H dyz 0.1 0.0 0.0 0.0 0.0 0.3
|
|---|
| 16311 | 2 H dx2y2 0.0 0.2 0.6 0.0 0.1 0.0
|
|---|
| 16312 | 2 H dxy 0.0 0.1 0.1 0.0 0.1 0.0
|
|---|
| 16313 | 3 N s 0.0 2.5 1.1 0.0 1.1 0.0
|
|---|
| 16314 | 3 N pz 3.5 0.0 0.0 1.0 0.0 3.8
|
|---|
| 16315 | 3 N px 0.0 0.2 0.2 0.0 2.8 0.0
|
|---|
| 16316 | 3 N py 0.0 0.4 0.2 0.0 1.5 0.0
|
|---|
| 16317 | 3 N dz2 0.0 0.2 0.8 0.0 0.9 0.0
|
|---|
| 16318 | 3 N dxz 1.3 0.0 0.0 1.0 0.0 1.0
|
|---|
| 16319 | 3 N dyz 2.4 0.0 0.0 4.9 0.0 0.7
|
|---|
| 16320 | 3 N dx2y2 0.0 1.3 1.4 0.0 1.8 0.0
|
|---|
| 16321 | 3 N dxy 0.0 3.3 6.2 0.0 0.3 0.0
|
|---|
| 16322 | 3 N f0 3.9 0.0 0.0 0.0 0.0 5.1
|
|---|
| 16323 | 3 N f+1 0.0 4.3 1.6 0.0 1.0 0.0
|
|---|
| 16324 | 3 N f-1 0.0 1.4 5.5 0.0 12.9 0.0
|
|---|
| 16325 | 3 N f+2 3.8 0.0 0.0 1.7 0.0 2.5
|
|---|
| 16326 | 3 N f-2 0.2 0.0 0.0 5.5 0.0 0.2
|
|---|
| 16327 | 3 N f+3 0.0 1.0 0.8 0.0 17.5 0.0
|
|---|
| 16328 | 3 N f-3 0.0 0.2 3.8 0.0 1.0 0.0
|
|---|
| 16329 | 4 H s 0.3 0.9 0.1 0.7 0.4 0.7
|
|---|
| 16330 | 4 H pz 2.9 0.2 0.2 0.3 0.1 0.4
|
|---|
| 16331 | 4 H px 0.3 0.2 0.1 0.6 0.4 3.2
|
|---|
| 16332 | 4 H py 1.3 0.3 0.1 1.0 0.0 0.3
|
|---|
| 16333 | 4 H dz2 0.9 0.0 0.0 0.0 0.1 0.0
|
|---|
| 16334 | 4 H dxz 0.5 0.1 0.1 0.1 0.1 0.5
|
|---|
| 16335 | 4 H dyz 0.1 0.1 0.4 0.2 0.9 0.0
|
|---|
| 16336 | 4 H dx2y2 0.8 0.3 0.0 0.2 0.9 0.1
|
|---|
| 16337 | 4 H dxy 0.2 0.2 0.3 1.0 0.1 0.5
|
|---|
| 16338 | 5 H s 0.3 0.9 0.1 0.7 0.4 0.7
|
|---|
| 16339 | 5 H pz 2.8 0.2 0.2 0.3 0.0 0.4
|
|---|
| 16340 | 5 H px 0.3 0.2 0.1 0.6 0.4 3.2
|
|---|
| 16341 | 5 H py 1.4 0.3 0.1 1.0 0.0 0.3
|
|---|
| 16342 | 5 H dz2 0.9 0.0 0.0 0.0 0.1 0.0
|
|---|
| 16343 | 5 H dxz 0.5 0.1 0.1 0.1 0.1 0.5
|
|---|
| 16344 | 5 H dyz 0.1 0.1 0.4 0.2 0.9 0.0
|
|---|
| 16345 | 5 H dx2y2 0.8 0.3 0.0 0.2 0.9 0.1
|
|---|
| 16346 | 5 H dxy 0.2 0.2 0.3 1.0 0.1 0.5
|
|---|
| 16347 | 6 C s 0.0 0.0 0.7 0.0 0.3 0.0
|
|---|
| 16348 | 6 C pz 8.5 0.0 0.0 5.1 0.0 1.9
|
|---|
| 16349 | 6 C px 0.0 4.4 4.9 0.0 2.6 0.0
|
|---|
| 16350 | 6 C py 0.0 1.4 1.8 0.0 3.1 0.0
|
|---|
| 16351 | 6 C dz2 0.0 1.4 4.2 0.0 0.7 0.0
|
|---|
| 16352 | 6 C dxz 3.9 0.0 0.0 2.1 0.0 1.7
|
|---|
| 16353 | 6 C dyz 1.4 0.0 0.0 4.4 0.0 0.8
|
|---|
| 16354 | 6 C dx2y2 0.0 2.6 0.2 0.0 2.7 0.0
|
|---|
| 16355 | 6 C dxy 0.0 1.2 4.0 0.0 0.4 0.0
|
|---|
| 16356 | 6 C f0 6.8 0.0 0.0 6.9 0.0 2.9
|
|---|
| 16357 | 6 C f+1 0.0 0.7 0.3 0.0 0.5 0.0
|
|---|
| 16358 | 6 C f-1 0.0 0.0 5.9 0.0 1.8 0.0
|
|---|
| 16359 | 6 C f+2 3.6 0.0 0.0 0.4 0.0 3.8
|
|---|
| 16360 | 6 C f-2 5.7 0.0 0.0 1.7 0.0 2.5
|
|---|
| 16361 | 6 C f+3 0.0 1.5 1.3 0.0 2.7 0.0
|
|---|
| 16362 | 6 C f-3 0.0 1.2 0.2 0.0 1.6 0.0
|
|---|
| 16363 | 7 H s 0.0 1.4 2.0 0.0 0.9 0.0
|
|---|
| 16364 | 7 H pz 0.7 0.0 0.0 3.7 0.0 12.9
|
|---|
| 16365 | 7 H px 0.0 11.9 3.0 0.0 4.2 0.0
|
|---|
| 16366 | 7 H py 0.0 0.3 1.0 0.0 0.4 0.0
|
|---|
| 16367 | 7 H dz2 0.0 0.7 0.2 0.0 0.6 0.0
|
|---|
| 16368 | 7 H dxz 0.5 0.0 0.0 1.8 0.0 0.0
|
|---|
| 16369 | 7 H dyz 0.7 0.0 0.0 0.1 0.0 1.4
|
|---|
| 16370 | 7 H dx2y2 0.0 1.7 0.1 0.0 1.5 0.0
|
|---|
| 16371 | 7 H dxy 0.0 0.4 1.6 0.0 0.2 0.0
|
|---|
| 16372 | 8 H s 1.2 0.1 0.9 1.4 0.9 0.8
|
|---|
| 16373 | 8 H pz 1.8 1.2 4.8 9.9 0.2 0.1
|
|---|
| 16374 | 8 H px 4.0 0.8 0.2 0.8 0.2 5.9
|
|---|
| 16375 | 8 H py 2.0 0.4 0.8 4.2 0.2 2.2
|
|---|
| 16376 | 8 H dz2 0.3 1.2 2.9 1.1 0.7 0.1
|
|---|
| 16377 | 8 H dxz 1.6 0.0 0.6 2.2 0.1 0.8
|
|---|
| 16378 | 8 H dyz 0.3 0.2 0.5 0.0 0.2 0.3
|
|---|
| 16379 | 8 H dx2y2 1.6 0.1 0.2 0.1 0.1 0.4
|
|---|
| 16380 | 8 H dxy 0.2 0.2 0.1 1.0 0.0 0.1
|
|---|
| 16381 | 9 H s 1.2 0.1 0.9 1.4 0.9 0.7
|
|---|
| 16382 | 9 H pz 1.8 1.2 4.8 9.9 0.2 0.1
|
|---|
| 16383 | 9 H px 4.0 0.8 0.2 0.8 0.2 5.8
|
|---|
| 16384 | 9 H py 2.0 0.4 0.8 4.1 0.2 2.3
|
|---|
| 16385 | 9 H dz2 0.3 1.2 2.9 1.1 0.7 0.1
|
|---|
| 16386 | 9 H dxz 1.6 0.0 0.6 2.2 0.1 0.8
|
|---|
| 16387 | 9 H dyz 0.3 0.2 0.5 0.0 0.2 0.3
|
|---|
| 16388 | 9 H dx2y2 1.6 0.1 0.2 0.1 0.1 0.4
|
|---|
| 16389 | 9 H dxy 0.2 0.2 0.1 1.0 0.0 0.1
|
|---|
| 16390 |
|
|---|
| 16391 | 174 175 176 177 178 179
|
|---|
| 16392 | 2.06296 2.07283 2.10013 2.10474 2.14148 2.17754
|
|---|
| 16393 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 16394 | -------- -------- -------- -------- -------- --------
|
|---|
| 16395 | 0 S s 0.0 0.0 0.1 0.0 3.9 3.1
|
|---|
| 16396 | 0 S pz 1.7 0.4 0.0 0.3 0.0 0.0
|
|---|
| 16397 | 0 S px 0.0 0.0 0.3 0.0 4.8 1.1
|
|---|
| 16398 | 0 S py 0.0 0.0 1.8 0.0 1.1 3.4
|
|---|
| 16399 | 0 S dz2 0.0 0.0 0.0 0.0 3.7 3.5
|
|---|
| 16400 | 0 S dxz 21.3 42.5 0.0 15.3 0.0 0.0
|
|---|
| 16401 | 0 S dyz 34.8 5.0 0.0 15.0 0.0 0.0
|
|---|
| 16402 | 0 S dx2y2 0.0 0.0 0.6 0.0 0.2 3.8
|
|---|
| 16403 | 0 S dxy 0.0 0.0 6.5 0.0 4.0 9.5
|
|---|
| 16404 | 0 S f0 0.5 0.5 0.0 0.0 0.0 0.0
|
|---|
| 16405 | 0 S f+1 0.0 0.0 0.0 0.0 1.3 2.1
|
|---|
| 16406 | 0 S f-1 0.0 0.0 0.0 0.0 1.5 1.3
|
|---|
| 16407 | 0 S f+2 0.2 3.2 0.0 0.9 0.0 0.0
|
|---|
| 16408 | 0 S f-2 0.7 1.2 0.0 0.4 0.0 0.0
|
|---|
| 16409 | 0 S f+3 0.0 0.0 0.7 0.0 0.1 2.2
|
|---|
| 16410 | 0 S f-3 0.0 0.0 0.6 0.0 0.5 0.2
|
|---|
| 16411 | 1 H s 0.0 0.0 0.4 0.0 1.2 1.5
|
|---|
| 16412 | 1 H pz 0.4 3.8 0.0 0.1 0.0 0.0
|
|---|
| 16413 | 1 H px 0.0 0.0 0.5 0.0 0.3 3.2
|
|---|
| 16414 | 1 H py 0.0 0.0 0.2 0.0 0.4 0.4
|
|---|
| 16415 | 1 H dz2 0.0 0.0 0.2 0.0 1.8 0.0
|
|---|
| 16416 | 1 H dxz 0.1 1.3 0.0 2.5 0.0 0.0
|
|---|
| 16417 | 1 H dyz 0.8 0.2 0.0 0.8 0.0 0.0
|
|---|
| 16418 | 1 H dx2y2 0.0 0.0 0.2 0.0 0.2 0.8
|
|---|
| 16419 | 1 H dxy 0.0 0.0 1.9 0.0 1.9 0.0
|
|---|
| 16420 | 2 H s 0.0 0.0 0.2 0.0 1.0 0.7
|
|---|
| 16421 | 2 H pz 0.8 0.1 0.0 0.4 0.0 0.0
|
|---|
| 16422 | 2 H px 0.0 0.0 0.2 0.0 0.1 0.0
|
|---|
| 16423 | 2 H py 0.0 0.0 0.1 0.0 2.0 1.0
|
|---|
| 16424 | 2 H dz2 0.0 0.0 0.0 0.0 0.1 0.2
|
|---|
| 16425 | 2 H dxz 0.1 0.2 0.0 0.0 0.0 0.0
|
|---|
| 16426 | 2 H dyz 0.3 0.1 0.0 0.3 0.0 0.0
|
|---|
| 16427 | 2 H dx2y2 0.0 0.0 0.2 0.0 1.6 0.4
|
|---|
| 16428 | 2 H dxy 0.0 0.0 0.2 0.0 0.0 0.2
|
|---|
| 16429 | 3 N s 0.0 0.0 0.4 0.0 8.1 0.4
|
|---|
| 16430 | 3 N pz 2.4 3.6 0.0 8.6 0.0 0.0
|
|---|
| 16431 | 3 N px 0.0 0.0 1.1 0.0 4.4 2.2
|
|---|
| 16432 | 3 N py 0.0 0.0 1.9 0.0 2.2 3.2
|
|---|
| 16433 | 3 N dz2 0.0 0.0 1.1 0.0 4.8 1.1
|
|---|
| 16434 | 3 N dxz 2.3 2.4 0.0 1.0 0.0 0.0
|
|---|
| 16435 | 3 N dyz 1.6 0.2 0.0 0.3 0.0 0.0
|
|---|
| 16436 | 3 N dx2y2 0.0 0.0 0.5 0.0 1.3 0.3
|
|---|
| 16437 | 3 N dxy 0.0 0.0 2.4 0.0 0.0 0.4
|
|---|
| 16438 | 3 N f0 0.0 0.1 0.0 0.2 0.0 0.0
|
|---|
| 16439 | 3 N f+1 0.0 0.0 1.6 0.0 1.0 1.3
|
|---|
| 16440 | 3 N f-1 0.0 0.0 2.7 0.0 0.9 0.1
|
|---|
| 16441 | 3 N f+2 1.6 0.2 0.0 1.3 0.0 0.0
|
|---|
| 16442 | 3 N f-2 1.0 0.2 0.0 0.7 0.0 0.0
|
|---|
| 16443 | 3 N f+3 0.0 0.0 0.7 0.0 0.2 0.2
|
|---|
| 16444 | 3 N f-3 0.0 0.0 5.2 0.0 0.3 1.1
|
|---|
| 16445 | 4 H s 0.6 0.1 0.1 1.0 5.5 0.2
|
|---|
| 16446 | 4 H pz 2.3 3.6 0.3 5.5 4.6 0.1
|
|---|
| 16447 | 4 H px 0.1 0.2 0.1 1.3 0.8 0.1
|
|---|
| 16448 | 4 H py 0.0 0.4 0.1 1.3 0.6 1.4
|
|---|
| 16449 | 4 H dz2 0.2 0.2 0.1 0.6 3.0 0.0
|
|---|
| 16450 | 4 H dxz 0.2 0.6 0.4 1.6 1.3 0.1
|
|---|
| 16451 | 4 H dyz 0.2 0.2 0.4 0.5 0.5 0.3
|
|---|
| 16452 | 4 H dx2y2 0.1 0.0 0.0 0.1 0.1 0.2
|
|---|
| 16453 | 4 H dxy 0.1 0.1 0.2 0.4 0.0 0.1
|
|---|
| 16454 | 5 H s 0.6 0.1 0.1 1.0 5.5 0.2
|
|---|
| 16455 | 5 H pz 2.3 3.6 0.3 5.5 4.6 0.1
|
|---|
| 16456 | 5 H px 0.1 0.2 0.1 1.3 0.8 0.1
|
|---|
| 16457 | 5 H py 0.0 0.4 0.1 1.3 0.6 1.4
|
|---|
| 16458 | 5 H dz2 0.2 0.2 0.1 0.6 3.0 0.0
|
|---|
| 16459 | 5 H dxz 0.2 0.6 0.4 1.6 1.3 0.1
|
|---|
| 16460 | 5 H dyz 0.2 0.2 0.4 0.5 0.5 0.3
|
|---|
| 16461 | 5 H dx2y2 0.1 0.0 0.0 0.1 0.1 0.2
|
|---|
| 16462 | 5 H dxy 0.1 0.1 0.2 0.4 0.0 0.1
|
|---|
| 16463 | 6 C s 0.0 0.0 1.1 0.0 0.2 0.1
|
|---|
| 16464 | 6 C pz 0.5 0.4 0.0 0.9 0.0 0.0
|
|---|
| 16465 | 6 C px 0.0 0.0 4.6 0.0 1.2 0.9
|
|---|
| 16466 | 6 C py 0.0 0.0 0.8 0.0 0.8 1.7
|
|---|
| 16467 | 6 C dz2 0.0 0.0 1.0 0.0 0.6 3.8
|
|---|
| 16468 | 6 C dxz 0.4 0.5 0.0 1.1 0.0 0.0
|
|---|
| 16469 | 6 C dyz 1.1 0.8 0.0 0.5 0.0 0.0
|
|---|
| 16470 | 6 C dx2y2 0.0 0.0 0.4 0.0 0.6 1.5
|
|---|
| 16471 | 6 C dxy 0.0 0.0 3.5 0.0 0.5 0.4
|
|---|
| 16472 | 6 C f0 0.0 3.9 0.0 1.9 0.0 0.0
|
|---|
| 16473 | 6 C f+1 0.0 0.0 0.6 0.0 0.1 0.0
|
|---|
| 16474 | 6 C f-1 0.0 0.0 1.1 0.0 0.4 1.7
|
|---|
| 16475 | 6 C f+2 5.8 0.9 0.0 0.2 0.0 0.0
|
|---|
| 16476 | 6 C f-2 0.9 0.7 0.0 4.0 0.0 0.0
|
|---|
| 16477 | 6 C f+3 0.0 0.0 10.2 0.0 0.5 2.9
|
|---|
| 16478 | 6 C f-3 0.0 0.0 7.2 0.0 0.1 0.4
|
|---|
| 16479 | 7 H s 0.0 0.0 2.0 0.0 1.1 5.3
|
|---|
| 16480 | 7 H pz 1.1 0.2 0.0 2.0 0.0 0.0
|
|---|
| 16481 | 7 H px 0.0 0.0 1.8 0.0 2.6 1.1
|
|---|
| 16482 | 7 H py 0.0 0.0 13.9 0.0 0.1 0.3
|
|---|
| 16483 | 7 H dz2 0.0 0.0 0.2 0.0 0.5 1.3
|
|---|
| 16484 | 7 H dxz 0.2 0.6 0.0 0.8 0.0 0.0
|
|---|
| 16485 | 7 H dyz 0.7 0.1 0.0 0.2 0.0 0.0
|
|---|
| 16486 | 7 H dx2y2 0.0 0.0 1.0 0.0 0.6 0.0
|
|---|
| 16487 | 7 H dxy 0.0 0.0 0.6 0.0 0.5 0.6
|
|---|
| 16488 | 8 H s 0.1 1.1 0.1 1.3 0.3 0.8
|
|---|
| 16489 | 8 H pz 0.3 1.7 0.1 1.0 0.0 0.8
|
|---|
| 16490 | 8 H px 1.0 3.7 0.1 2.3 0.1 3.7
|
|---|
| 16491 | 8 H py 3.0 0.4 4.5 2.5 0.3 3.6
|
|---|
| 16492 | 8 H dz2 0.0 0.4 0.1 0.3 0.0 1.4
|
|---|
| 16493 | 8 H dxz 0.1 0.0 0.0 0.0 0.1 1.4
|
|---|
| 16494 | 8 H dyz 0.6 0.1 1.7 0.1 0.0 0.2
|
|---|
| 16495 | 8 H dx2y2 0.1 0.5 0.0 0.4 0.0 0.3
|
|---|
| 16496 | 8 H dxy 0.2 0.0 0.3 0.0 0.0 0.1
|
|---|
| 16497 | 9 H s 0.1 1.1 0.1 1.3 0.3 0.8
|
|---|
| 16498 | 9 H pz 0.3 1.7 0.1 1.0 0.0 0.8
|
|---|
| 16499 | 9 H px 1.0 3.7 0.1 2.3 0.1 3.7
|
|---|
| 16500 | 9 H py 3.0 0.4 4.5 2.5 0.3 3.6
|
|---|
| 16501 | 9 H dz2 0.0 0.4 0.1 0.3 0.0 1.4
|
|---|
| 16502 | 9 H dxz 0.1 0.0 0.0 0.0 0.1 1.4
|
|---|
| 16503 | 9 H dyz 0.6 0.1 1.7 0.1 0.0 0.2
|
|---|
| 16504 | 9 H dx2y2 0.1 0.5 0.0 0.4 0.0 0.3
|
|---|
| 16505 | 9 H dxy 0.2 0.0 0.3 0.0 0.0 0.1
|
|---|
| 16506 |
|
|---|
| 16507 | 180 181 182 183 184 185
|
|---|
| 16508 | 2.21115 2.22865 2.23540 2.24447 2.29318 2.29982
|
|---|
| 16509 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 16510 | -------- -------- -------- -------- -------- --------
|
|---|
| 16511 | 0 S s 0.0 0.7 0.2 0.0 1.1 0.0
|
|---|
| 16512 | 0 S pz 0.5 0.0 0.0 1.4 0.0 0.1
|
|---|
| 16513 | 0 S px 0.0 0.1 1.5 0.0 2.9 0.0
|
|---|
| 16514 | 0 S py 0.0 0.3 2.2 0.0 1.8 0.0
|
|---|
| 16515 | 0 S dz2 0.0 3.6 0.5 0.0 9.9 0.0
|
|---|
| 16516 | 0 S dxz 0.3 0.0 0.0 0.3 0.0 0.0
|
|---|
| 16517 | 0 S dyz 0.5 0.0 0.0 0.2 0.0 0.2
|
|---|
| 16518 | 0 S dx2y2 0.0 0.5 16.0 0.0 13.7 0.0
|
|---|
| 16519 | 0 S dxy 0.0 2.4 15.4 0.0 22.3 0.0
|
|---|
| 16520 | 0 S f0 0.1 0.0 0.0 0.1 0.0 0.1
|
|---|
| 16521 | 0 S f+1 0.0 0.7 0.0 0.0 0.3 0.0
|
|---|
| 16522 | 0 S f-1 0.0 1.3 0.9 0.0 16.3 0.0
|
|---|
| 16523 | 0 S f+2 0.2 0.0 0.0 0.5 0.0 0.4
|
|---|
| 16524 | 0 S f-2 0.4 0.0 0.0 0.3 0.0 0.7
|
|---|
| 16525 | 0 S f+3 0.0 0.1 3.2 0.0 1.0 0.0
|
|---|
| 16526 | 0 S f-3 0.0 1.2 1.3 0.0 1.8 0.0
|
|---|
| 16527 | 1 H s 0.0 0.4 1.0 0.0 0.1 0.0
|
|---|
| 16528 | 1 H pz 0.4 0.0 0.0 0.4 0.0 0.0
|
|---|
| 16529 | 1 H px 0.0 0.7 0.4 0.0 1.8 0.0
|
|---|
| 16530 | 1 H py 0.0 0.8 1.0 0.0 2.2 0.0
|
|---|
| 16531 | 1 H dz2 0.0 0.0 0.4 0.0 0.3 0.0
|
|---|
| 16532 | 1 H dxz 0.7 0.0 0.0 1.7 0.0 0.0
|
|---|
| 16533 | 1 H dx2y2 0.0 0.3 0.3 0.0 0.2 0.0
|
|---|
| 16534 | 1 H dxy 0.0 0.5 1.1 0.0 1.1 0.0
|
|---|
| 16535 | 2 H s 0.0 0.5 0.8 0.0 4.3 0.0
|
|---|
| 16536 | 2 H pz 0.1 0.0 0.0 0.1 0.0 0.0
|
|---|
| 16537 | 2 H px 0.0 0.1 1.7 0.0 1.3 0.0
|
|---|
| 16538 | 2 H py 0.0 0.4 0.7 0.0 1.4 0.0
|
|---|
| 16539 | 2 H dz2 0.0 0.0 0.1 0.0 0.1 0.0
|
|---|
| 16540 | 2 H dx2y2 0.0 0.4 0.3 0.0 0.8 0.0
|
|---|
| 16541 | 2 H dxy 0.0 0.1 0.2 0.0 0.1 0.0
|
|---|
| 16542 | 3 N s 0.0 1.2 1.4 0.0 0.2 0.0
|
|---|
| 16543 | 3 N pz 6.0 0.0 0.0 7.2 0.0 0.6
|
|---|
| 16544 | 3 N px 0.0 4.3 1.4 0.0 0.2 0.0
|
|---|
| 16545 | 3 N py 0.0 7.5 2.2 0.0 0.7 0.0
|
|---|
| 16546 | 3 N dz2 0.0 1.8 0.9 0.0 0.2 0.0
|
|---|
| 16547 | 3 N dxz 3.1 0.0 0.0 10.5 0.0 5.2
|
|---|
| 16548 | 3 N dyz 0.4 0.0 0.0 7.6 0.0 3.9
|
|---|
| 16549 | 3 N dx2y2 0.0 0.8 0.3 0.0 0.6 0.0
|
|---|
| 16550 | 3 N dxy 0.0 0.3 2.3 0.0 0.1 0.0
|
|---|
| 16551 | 3 N f0 6.8 0.0 0.0 4.7 0.0 7.4
|
|---|
| 16552 | 3 N f+1 0.0 1.1 0.2 0.0 0.0 0.0
|
|---|
| 16553 | 3 N f-1 0.0 0.8 0.0 0.0 0.0 0.0
|
|---|
| 16554 | 3 N f+2 0.1 0.0 0.0 0.9 0.0 29.1
|
|---|
| 16555 | 3 N f-2 5.3 0.0 0.0 8.4 0.0 0.7
|
|---|
| 16556 | 3 N f+3 0.0 7.2 3.2 0.0 1.6 0.0
|
|---|
| 16557 | 3 N f-3 0.0 1.5 10.0 0.0 1.0 0.0
|
|---|
| 16558 | 4 H s 2.0 0.1 0.5 1.5 0.0 3.0
|
|---|
| 16559 | 4 H pz 0.5 0.0 0.8 3.0 0.1 2.3
|
|---|
| 16560 | 4 H px 0.5 0.3 0.1 1.8 0.1 0.3
|
|---|
| 16561 | 4 H py 1.3 2.9 0.4 0.2 0.2 0.6
|
|---|
| 16562 | 4 H dz2 0.4 0.1 0.7 0.0 0.2 0.1
|
|---|
| 16563 | 4 H dxz 0.3 0.1 0.4 1.2 0.0 1.0
|
|---|
| 16564 | 4 H dyz 0.2 0.6 0.2 0.2 0.1 0.0
|
|---|
| 16565 | 4 H dx2y2 0.2 0.0 0.0 0.8 0.0 1.4
|
|---|
| 16566 | 4 H dxy 0.8 0.1 0.2 0.5 0.1 0.2
|
|---|
| 16567 | 5 H s 2.0 0.1 0.5 1.5 0.0 3.0
|
|---|
| 16568 | 5 H pz 0.5 0.1 0.8 3.0 0.1 2.3
|
|---|
| 16569 | 5 H px 0.5 0.3 0.1 1.8 0.1 0.3
|
|---|
| 16570 | 5 H py 1.3 2.9 0.4 0.2 0.2 0.6
|
|---|
| 16571 | 5 H dz2 0.4 0.1 0.7 0.0 0.2 0.1
|
|---|
| 16572 | 5 H dxz 0.3 0.1 0.4 1.2 0.0 1.0
|
|---|
| 16573 | 5 H dyz 0.2 0.6 0.2 0.2 0.1 0.0
|
|---|
| 16574 | 5 H dx2y2 0.2 0.0 0.0 0.8 0.0 1.4
|
|---|
| 16575 | 5 H dxy 0.8 0.1 0.2 0.5 0.1 0.2
|
|---|
| 16576 | 6 C s 0.0 1.1 0.9 0.0 0.2 0.0
|
|---|
| 16577 | 6 C pz 2.7 0.0 0.0 1.9 0.0 1.5
|
|---|
| 16578 | 6 C px 0.0 3.2 1.4 0.0 0.7 0.0
|
|---|
| 16579 | 6 C py 0.0 0.9 0.4 0.0 0.1 0.0
|
|---|
| 16580 | 6 C dz2 0.0 4.7 0.9 0.0 0.8 0.0
|
|---|
| 16581 | 6 C dxz 8.4 0.0 0.0 3.1 0.0 1.5
|
|---|
| 16582 | 6 C dyz 6.6 0.0 0.0 0.8 0.0 4.3
|
|---|
| 16583 | 6 C dx2y2 0.0 4.3 3.3 0.0 0.5 0.0
|
|---|
| 16584 | 6 C dxy 0.0 0.2 0.1 0.0 0.0 0.0
|
|---|
| 16585 | 6 C f0 2.0 0.0 0.0 1.9 0.0 1.2
|
|---|
| 16586 | 6 C f+1 0.0 0.9 0.3 0.0 0.1 0.0
|
|---|
| 16587 | 6 C f-1 0.0 0.5 0.3 0.0 0.1 0.0
|
|---|
| 16588 | 6 C f+2 2.7 0.0 0.0 2.9 0.0 2.6
|
|---|
| 16589 | 6 C f-2 0.5 0.0 0.0 1.7 0.0 11.2
|
|---|
| 16590 | 6 C f+3 0.0 0.1 0.6 0.0 0.3 0.0
|
|---|
| 16591 | 6 C f-3 0.0 1.3 1.2 0.0 0.2 0.0
|
|---|
| 16592 | 7 H s 0.0 2.3 1.1 0.0 0.1 0.0
|
|---|
| 16593 | 7 H pz 11.7 0.0 0.0 0.3 0.0 4.6
|
|---|
| 16594 | 7 H px 0.0 0.3 0.3 0.0 0.0 0.0
|
|---|
| 16595 | 7 H py 0.0 3.2 1.3 0.0 0.4 0.0
|
|---|
| 16596 | 7 H dz2 0.0 1.2 0.0 0.0 0.1 0.0
|
|---|
| 16597 | 7 H dxz 3.9 0.0 0.0 0.8 0.0 1.8
|
|---|
| 16598 | 7 H dyz 3.3 0.0 0.0 0.1 0.0 0.2
|
|---|
| 16599 | 7 H dx2y2 0.0 1.3 0.8 0.0 0.3 0.0
|
|---|
| 16600 | 7 H dxy 0.0 1.2 0.6 0.0 0.1 0.0
|
|---|
| 16601 | 8 H s 3.1 1.0 0.1 2.1 0.3 0.2
|
|---|
| 16602 | 8 H pz 1.0 0.3 0.0 2.2 0.0 0.0
|
|---|
| 16603 | 8 H px 0.5 5.2 1.7 1.4 0.3 0.2
|
|---|
| 16604 | 8 H py 2.0 1.4 0.2 3.2 1.2 1.1
|
|---|
| 16605 | 8 H dz2 0.5 1.3 0.3 0.8 0.0 0.2
|
|---|
| 16606 | 8 H dxz 0.4 1.5 1.4 0.3 0.3 0.0
|
|---|
| 16607 | 8 H dyz 1.3 0.0 0.0 1.3 0.1 0.1
|
|---|
| 16608 | 8 H dx2y2 0.2 0.4 0.3 0.6 0.1 0.0
|
|---|
| 16609 | 8 H dxy 1.3 0.3 0.0 0.1 0.3 0.4
|
|---|
| 16610 | 9 H s 3.1 1.0 0.1 2.1 0.3 0.2
|
|---|
| 16611 | 9 H pz 1.0 0.3 0.0 2.2 0.0 0.0
|
|---|
| 16612 | 9 H px 0.5 5.2 1.7 1.4 0.3 0.2
|
|---|
| 16613 | 9 H py 2.0 1.4 0.2 3.3 1.1 1.1
|
|---|
| 16614 | 9 H dz2 0.5 1.3 0.3 0.7 0.0 0.2
|
|---|
| 16615 | 9 H dxz 0.4 1.5 1.4 0.3 0.3 0.0
|
|---|
| 16616 | 9 H dyz 1.3 0.0 0.0 1.3 0.1 0.1
|
|---|
| 16617 | 9 H dx2y2 0.2 0.4 0.3 0.6 0.1 0.0
|
|---|
| 16618 | 9 H dxy 1.3 0.3 0.0 0.1 0.3 0.4
|
|---|
| 16619 |
|
|---|
| 16620 | 186 187 188 189 190 191
|
|---|
| 16621 | 2.35200 2.40511 2.42388 2.45352 2.47744 2.48273
|
|---|
| 16622 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 16623 | -------- -------- -------- -------- -------- --------
|
|---|
| 16624 | 0 S s 1.2 0.0 0.1 2.0 0.0 0.8
|
|---|
| 16625 | 0 S pz 0.0 20.7 0.0 0.0 1.7 0.0
|
|---|
| 16626 | 0 S px 3.7 0.0 0.4 3.8 0.0 0.6
|
|---|
| 16627 | 0 S py 0.5 0.0 0.0 3.8 0.0 1.0
|
|---|
| 16628 | 0 S dz2 1.7 0.0 0.0 2.0 0.0 0.2
|
|---|
| 16629 | 0 S dxz 0.0 0.2 0.0 0.0 0.7 0.0
|
|---|
| 16630 | 0 S dyz 0.0 0.2 0.0 0.0 1.4 0.0
|
|---|
| 16631 | 0 S dx2y2 1.5 0.0 0.1 2.0 0.0 9.0
|
|---|
| 16632 | 0 S dxy 0.1 0.0 0.5 0.3 0.0 0.0
|
|---|
| 16633 | 0 S f0 0.0 67.1 0.0 0.0 0.5 0.0
|
|---|
| 16634 | 0 S f+1 16.1 0.0 0.6 4.5 0.0 16.7
|
|---|
| 16635 | 0 S f-1 0.5 0.0 0.4 31.1 0.0 3.5
|
|---|
| 16636 | 0 S f+2 0.0 0.0 0.0 0.0 0.6 0.0
|
|---|
| 16637 | 0 S f-2 0.0 2.6 0.0 0.0 81.5 0.0
|
|---|
| 16638 | 0 S f+3 1.6 0.0 0.9 0.2 0.0 3.2
|
|---|
| 16639 | 0 S f-3 0.6 0.0 0.5 1.0 0.0 0.3
|
|---|
| 16640 | 1 H s 0.8 0.0 0.1 0.2 0.0 1.1
|
|---|
| 16641 | 1 H pz 0.0 1.0 0.0 0.0 0.4 0.0
|
|---|
| 16642 | 1 H px 0.4 0.0 0.4 1.2 0.0 9.2
|
|---|
| 16643 | 1 H py 0.1 0.0 0.1 0.1 0.0 0.2
|
|---|
| 16644 | 1 H dz2 0.2 0.0 0.1 0.2 0.0 0.3
|
|---|
| 16645 | 1 H dxz 0.0 2.0 0.0 0.0 0.3 0.0
|
|---|
| 16646 | 1 H dyz 0.0 0.2 0.0 0.0 1.0 0.0
|
|---|
| 16647 | 1 H dx2y2 0.5 0.0 0.1 0.1 0.0 0.7
|
|---|
| 16648 | 1 H dxy 0.1 0.0 0.2 0.4 0.0 0.7
|
|---|
| 16649 | 2 H s 0.3 0.0 0.0 0.3 0.0 0.3
|
|---|
| 16650 | 2 H pz 0.0 0.9 0.0 0.0 0.2 0.0
|
|---|
| 16651 | 2 H px 0.1 0.0 0.0 0.1 0.0 0.2
|
|---|
| 16652 | 2 H py 0.2 0.0 0.0 2.8 0.0 1.4
|
|---|
| 16653 | 2 H dz2 0.0 0.0 0.0 2.5 0.0 0.7
|
|---|
| 16654 | 2 H dxz 0.0 0.1 0.0 0.0 2.1 0.0
|
|---|
| 16655 | 2 H dyz 0.0 1.4 0.0 0.0 0.0 0.0
|
|---|
| 16656 | 2 H dx2y2 0.3 0.0 0.0 1.6 0.0 1.4
|
|---|
| 16657 | 2 H dxy 0.2 0.0 0.1 0.1 0.0 0.0
|
|---|
| 16658 | 3 N s 0.5 0.0 0.4 1.8 0.0 0.2
|
|---|
| 16659 | 3 N pz 0.0 0.3 0.0 0.0 0.1 0.0
|
|---|
| 16660 | 3 N px 2.6 0.0 0.4 0.5 0.0 1.3
|
|---|
| 16661 | 3 N py 2.4 0.0 4.9 0.8 0.0 0.3
|
|---|
| 16662 | 3 N dz2 1.2 0.0 0.4 0.3 0.0 0.1
|
|---|
| 16663 | 3 N dxz 0.0 0.6 0.0 0.0 0.4 0.0
|
|---|
| 16664 | 3 N dyz 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 16665 | 3 N dx2y2 3.7 0.0 12.6 3.1 0.0 7.4
|
|---|
| 16666 | 3 N dxy 1.5 0.0 1.0 3.0 0.0 3.3
|
|---|
| 16667 | 3 N f0 0.0 0.1 0.0 0.0 0.9 0.0
|
|---|
| 16668 | 3 N f+1 2.5 0.0 0.6 0.1 0.0 1.4
|
|---|
| 16669 | 3 N f-1 1.1 0.0 5.2 5.9 0.0 5.4
|
|---|
| 16670 | 3 N f+3 0.7 0.0 7.3 0.7 0.0 0.8
|
|---|
| 16671 | 3 N f-3 0.6 0.0 10.4 1.4 0.0 7.6
|
|---|
| 16672 | 4 H s 2.2 0.2 2.2 0.1 0.1 0.2
|
|---|
| 16673 | 4 H pz 1.0 0.2 0.3 0.0 0.1 0.2
|
|---|
| 16674 | 4 H px 1.3 0.1 0.1 0.5 0.2 0.5
|
|---|
| 16675 | 4 H py 0.5 0.0 0.3 1.4 0.0 1.0
|
|---|
| 16676 | 4 H dz2 0.1 0.1 0.1 0.0 0.1 0.5
|
|---|
| 16677 | 4 H dxz 0.7 0.0 0.7 0.7 0.0 0.1
|
|---|
| 16678 | 4 H dyz 0.6 0.0 1.5 0.3 0.1 0.1
|
|---|
| 16679 | 4 H dx2y2 0.1 0.1 0.2 0.1 0.2 0.4
|
|---|
| 16680 | 4 H dxy 0.2 0.0 0.5 1.0 0.0 1.4
|
|---|
| 16681 | 5 H s 2.2 0.2 2.2 0.1 0.1 0.2
|
|---|
| 16682 | 5 H pz 1.0 0.2 0.3 0.0 0.1 0.2
|
|---|
| 16683 | 5 H px 1.3 0.1 0.1 0.5 0.2 0.5
|
|---|
| 16684 | 5 H py 0.5 0.0 0.3 1.4 0.0 1.0
|
|---|
| 16685 | 5 H dz2 0.1 0.1 0.1 0.0 0.1 0.5
|
|---|
| 16686 | 5 H dxz 0.7 0.0 0.7 0.7 0.0 0.1
|
|---|
| 16687 | 5 H dyz 0.6 0.0 1.5 0.3 0.1 0.1
|
|---|
| 16688 | 5 H dx2y2 0.1 0.1 0.2 0.1 0.2 0.4
|
|---|
| 16689 | 5 H dxy 0.2 0.0 0.5 1.0 0.0 1.4
|
|---|
| 16690 | 6 C s 3.5 0.0 1.6 1.5 0.0 1.4
|
|---|
| 16691 | 6 C pz 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 16692 | 6 C px 0.6 0.0 0.5 0.2 0.0 0.1
|
|---|
| 16693 | 6 C py 1.3 0.0 3.2 0.8 0.0 1.5
|
|---|
| 16694 | 6 C dz2 3.5 0.0 1.0 1.2 0.0 0.7
|
|---|
| 16695 | 6 C dxz 0.0 0.0 0.0 0.0 0.3 0.0
|
|---|
| 16696 | 6 C dyz 0.0 0.0 0.0 0.0 0.9 0.0
|
|---|
| 16697 | 6 C dx2y2 2.9 0.0 2.6 0.7 0.0 2.0
|
|---|
| 16698 | 6 C dxy 1.5 0.0 4.2 0.0 0.0 0.2
|
|---|
| 16699 | 6 C f0 0.0 0.2 0.0 0.0 0.1 0.0
|
|---|
| 16700 | 6 C f+1 0.5 0.0 0.1 0.4 0.0 0.8
|
|---|
| 16701 | 6 C f-1 4.3 0.0 4.2 2.2 0.0 0.3
|
|---|
| 16702 | 6 C f+2 0.0 0.1 0.0 0.0 0.4 0.0
|
|---|
| 16703 | 6 C f+3 0.8 0.0 8.9 0.1 0.0 0.6
|
|---|
| 16704 | 6 C f-3 0.6 0.0 0.7 1.1 0.0 0.3
|
|---|
| 16705 | 7 H s 1.4 0.0 0.6 0.4 0.0 0.1
|
|---|
| 16706 | 7 H pz 0.0 0.1 0.0 0.0 0.2 0.0
|
|---|
| 16707 | 7 H px 0.8 0.0 0.4 0.0 0.0 0.5
|
|---|
| 16708 | 7 H py 1.6 0.0 5.9 0.3 0.0 0.1
|
|---|
| 16709 | 7 H dz2 0.5 0.0 0.2 0.1 0.0 0.0
|
|---|
| 16710 | 7 H dxz 0.0 0.0 0.0 0.0 0.6 0.0
|
|---|
| 16711 | 7 H dx2y2 1.4 0.0 0.6 0.0 0.0 0.8
|
|---|
| 16712 | 7 H dxy 0.8 0.0 2.1 0.3 0.0 0.2
|
|---|
| 16713 | 8 H s 0.5 0.1 0.1 0.4 0.4 0.2
|
|---|
| 16714 | 8 H pz 0.4 0.1 0.1 0.3 0.0 0.5
|
|---|
| 16715 | 8 H px 0.2 0.1 0.3 0.1 0.3 0.0
|
|---|
| 16716 | 8 H py 2.6 0.0 0.2 0.3 0.2 0.0
|
|---|
| 16717 | 8 H dz2 0.6 0.0 0.1 0.1 0.1 0.2
|
|---|
| 16718 | 8 H dxz 0.1 0.0 0.4 0.2 0.1 0.0
|
|---|
| 16719 | 8 H dyz 1.0 0.0 0.4 0.1 0.3 0.1
|
|---|
| 16720 | 8 H dx2y2 0.0 0.0 0.1 0.1 0.0 0.1
|
|---|
| 16721 | 8 H dxy 1.4 0.1 0.2 0.3 0.4 0.1
|
|---|
| 16722 | 9 H s 0.5 0.1 0.1 0.4 0.4 0.2
|
|---|
| 16723 | 9 H pz 0.4 0.1 0.1 0.3 0.0 0.5
|
|---|
| 16724 | 9 H px 0.2 0.1 0.3 0.1 0.3 0.0
|
|---|
| 16725 | 9 H py 2.6 0.0 0.2 0.3 0.2 0.0
|
|---|
| 16726 | 9 H dz2 0.6 0.0 0.1 0.1 0.1 0.2
|
|---|
| 16727 | 9 H dxz 0.1 0.0 0.4 0.2 0.1 0.0
|
|---|
| 16728 | 9 H dyz 1.0 0.0 0.4 0.1 0.3 0.1
|
|---|
| 16729 | 9 H dx2y2 0.0 0.0 0.1 0.1 0.0 0.1
|
|---|
| 16730 | 9 H dxy 1.4 0.1 0.2 0.3 0.4 0.1
|
|---|
| 16731 |
|
|---|
| 16732 | 192 193 194 195 196 197
|
|---|
| 16733 | 2.50585 2.50944 2.54420 2.57935 2.58049 2.60507
|
|---|
| 16734 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 16735 | -------- -------- -------- -------- -------- --------
|
|---|
| 16736 | 0 S s 1.2 0.2 0.0 2.5 0.0 0.2
|
|---|
| 16737 | 0 S pz 0.0 0.0 0.3 0.0 0.1 0.0
|
|---|
| 16738 | 0 S px 0.4 0.9 0.0 2.2 0.0 1.4
|
|---|
| 16739 | 0 S py 1.0 0.6 0.0 0.3 0.0 1.7
|
|---|
| 16740 | 0 S dz2 2.0 0.5 0.0 0.6 0.0 0.1
|
|---|
| 16741 | 0 S dxz 0.0 0.0 0.0 0.0 0.6 0.0
|
|---|
| 16742 | 0 S dyz 0.0 0.0 0.0 0.0 0.5 0.0
|
|---|
| 16743 | 0 S dx2y2 0.1 0.3 0.0 8.7 0.0 0.4
|
|---|
| 16744 | 0 S dxy 3.4 0.5 0.0 0.3 0.0 0.9
|
|---|
| 16745 | 0 S f0 0.0 0.0 0.3 0.0 3.8 0.0
|
|---|
| 16746 | 0 S f+1 3.5 5.8 0.0 20.9 0.0 0.4
|
|---|
| 16747 | 0 S f-1 12.2 7.1 0.0 1.3 0.0 0.2
|
|---|
| 16748 | 0 S f+2 0.0 0.0 0.0 0.0 3.0 0.0
|
|---|
| 16749 | 0 S f-2 0.0 0.0 0.5 0.0 1.1 0.0
|
|---|
| 16750 | 0 S f+3 0.1 0.8 0.0 9.3 0.0 2.3
|
|---|
| 16751 | 0 S f-3 0.0 0.0 0.0 1.9 0.0 6.1
|
|---|
| 16752 | 1 H s 0.5 0.3 0.0 3.7 0.0 0.3
|
|---|
| 16753 | 1 H pz 0.0 0.0 0.0 0.0 0.7 0.0
|
|---|
| 16754 | 1 H px 1.8 0.6 0.0 5.4 0.0 1.3
|
|---|
| 16755 | 1 H py 0.5 0.0 0.0 0.1 0.0 0.4
|
|---|
| 16756 | 1 H dz2 0.1 0.2 0.0 1.7 0.0 0.1
|
|---|
| 16757 | 1 H dxz 0.0 0.0 0.3 0.0 0.3 0.0
|
|---|
| 16758 | 1 H dyz 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 16759 | 1 H dx2y2 0.5 0.2 0.0 2.0 0.0 0.4
|
|---|
| 16760 | 1 H dxy 0.6 0.8 0.0 0.6 0.0 0.4
|
|---|
| 16761 | 2 H s 0.1 0.0 0.0 0.4 0.0 0.0
|
|---|
| 16762 | 2 H px 0.7 0.4 0.0 0.8 0.0 0.1
|
|---|
| 16763 | 2 H py 0.7 0.6 0.0 0.3 0.0 0.6
|
|---|
| 16764 | 2 H dz2 1.1 0.4 0.0 0.4 0.0 0.2
|
|---|
| 16765 | 2 H dx2y2 0.2 0.2 0.0 0.2 0.0 0.6
|
|---|
| 16766 | 2 H dxy 0.1 0.1 0.0 1.8 0.0 0.4
|
|---|
| 16767 | 3 N s 6.9 1.4 0.0 3.4 0.0 9.2
|
|---|
| 16768 | 3 N pz 0.0 0.0 1.5 0.0 3.7 0.0
|
|---|
| 16769 | 3 N px 3.8 2.4 0.0 0.8 0.0 0.3
|
|---|
| 16770 | 3 N py 1.2 2.4 0.0 0.4 0.0 0.1
|
|---|
| 16771 | 3 N dz2 2.8 18.5 0.0 0.3 0.0 0.1
|
|---|
| 16772 | 3 N dxz 0.0 0.0 1.2 0.0 5.2 0.0
|
|---|
| 16773 | 3 N dyz 0.0 0.0 18.5 0.0 0.4 0.0
|
|---|
| 16774 | 3 N dx2y2 1.5 0.7 0.0 0.7 0.0 0.6
|
|---|
| 16775 | 3 N dxy 1.4 1.3 0.0 5.4 0.0 9.1
|
|---|
| 16776 | 3 N f0 0.0 0.0 0.9 0.0 17.0 0.0
|
|---|
| 16777 | 3 N f+1 1.2 0.3 0.0 0.2 0.0 0.3
|
|---|
| 16778 | 3 N f-1 2.5 0.6 0.0 0.0 0.0 1.4
|
|---|
| 16779 | 3 N f+2 0.0 0.0 2.8 0.0 6.8 0.0
|
|---|
| 16780 | 3 N f-2 0.0 0.0 17.6 0.0 0.0 0.0
|
|---|
| 16781 | 3 N f+3 2.7 0.8 0.0 1.3 0.0 4.6
|
|---|
| 16782 | 3 N f-3 1.3 0.2 0.0 0.1 0.0 0.2
|
|---|
| 16783 | 4 H s 2.2 2.2 1.8 0.5 6.7 0.3
|
|---|
| 16784 | 4 H pz 0.3 0.3 0.5 0.1 5.5 1.7
|
|---|
| 16785 | 4 H px 2.0 4.7 0.5 0.2 3.0 0.0
|
|---|
| 16786 | 4 H py 0.4 1.7 8.9 0.3 0.3 0.2
|
|---|
| 16787 | 4 H dz2 0.6 3.1 0.5 0.1 3.6 3.3
|
|---|
| 16788 | 4 H dxz 4.3 3.6 1.3 0.1 0.7 0.4
|
|---|
| 16789 | 4 H dyz 0.1 1.2 5.2 0.6 1.3 0.0
|
|---|
| 16790 | 4 H dx2y2 0.3 1.3 0.7 0.1 2.7 0.7
|
|---|
| 16791 | 4 H dxy 0.1 1.9 1.6 0.0 0.3 0.1
|
|---|
| 16792 | 5 H s 2.2 2.2 1.8 0.6 6.6 0.3
|
|---|
| 16793 | 5 H pz 0.3 0.3 0.5 0.1 5.5 1.7
|
|---|
| 16794 | 5 H px 2.0 4.7 0.5 0.3 2.9 0.0
|
|---|
| 16795 | 5 H py 0.4 1.7 8.9 0.3 0.3 0.2
|
|---|
| 16796 | 5 H dz2 0.6 3.1 0.5 0.2 3.6 3.3
|
|---|
| 16797 | 5 H dxz 4.3 3.6 1.3 0.1 0.7 0.4
|
|---|
| 16798 | 5 H dyz 0.1 1.2 5.2 0.5 1.3 0.0
|
|---|
| 16799 | 5 H dx2y2 0.3 1.3 0.7 0.2 2.6 0.7
|
|---|
| 16800 | 5 H dxy 0.1 1.9 1.6 0.0 0.3 0.1
|
|---|
| 16801 | 6 C s 0.6 2.1 0.0 1.1 0.0 3.9
|
|---|
| 16802 | 6 C pz 0.0 0.0 0.3 0.0 0.1 0.0
|
|---|
| 16803 | 6 C px 0.6 0.1 0.0 0.1 0.0 0.7
|
|---|
| 16804 | 6 C py 4.3 0.7 0.0 0.4 0.0 0.6
|
|---|
| 16805 | 6 C dz2 0.8 1.0 0.0 0.9 0.0 0.3
|
|---|
| 16806 | 6 C dxz 0.0 0.0 0.3 0.0 0.2 0.0
|
|---|
| 16807 | 6 C dyz 0.0 0.0 0.8 0.0 0.1 0.0
|
|---|
| 16808 | 6 C dx2y2 1.5 0.8 0.0 0.6 0.0 6.2
|
|---|
| 16809 | 6 C dxy 0.7 0.1 0.0 1.9 0.0 2.4
|
|---|
| 16810 | 6 C f0 0.0 0.0 1.0 0.0 2.8 0.0
|
|---|
| 16811 | 6 C f+1 1.1 0.2 0.0 0.7 0.0 1.2
|
|---|
| 16812 | 6 C f-1 1.1 2.2 0.0 0.4 0.0 0.4
|
|---|
| 16813 | 6 C f+2 0.0 0.0 0.3 0.0 0.5 0.0
|
|---|
| 16814 | 6 C f-2 0.0 0.0 3.0 0.0 0.4 0.0
|
|---|
| 16815 | 6 C f+3 1.3 0.1 0.0 1.4 0.0 0.4
|
|---|
| 16816 | 6 C f-3 0.9 0.3 0.0 0.1 0.0 3.8
|
|---|
| 16817 | 7 H s 0.3 0.1 0.0 1.9 0.0 1.0
|
|---|
| 16818 | 7 H pz 0.0 0.0 0.1 0.0 1.2 0.0
|
|---|
| 16819 | 7 H px 0.0 0.2 0.0 0.3 0.0 3.0
|
|---|
| 16820 | 7 H py 3.4 0.3 0.0 0.3 0.0 0.4
|
|---|
| 16821 | 7 H dz2 0.6 0.1 0.0 0.0 0.0 0.0
|
|---|
| 16822 | 7 H dxz 0.0 0.0 0.3 0.0 0.3 0.0
|
|---|
| 16823 | 7 H dyz 0.0 0.0 0.2 0.0 0.3 0.0
|
|---|
| 16824 | 7 H dx2y2 1.1 0.0 0.0 0.0 0.0 6.7
|
|---|
| 16825 | 7 H dxy 0.4 0.4 0.0 0.0 0.0 0.9
|
|---|
| 16826 | 8 H s 0.1 0.1 0.7 0.6 0.2 3.3
|
|---|
| 16827 | 8 H pz 0.1 0.1 0.1 0.5 0.1 0.5
|
|---|
| 16828 | 8 H px 0.2 0.1 0.0 0.2 0.3 0.5
|
|---|
| 16829 | 8 H py 0.9 0.0 1.9 0.2 0.1 0.0
|
|---|
| 16830 | 8 H dz2 0.1 0.1 0.1 1.2 0.2 0.2
|
|---|
| 16831 | 8 H dxz 0.3 0.2 0.0 0.1 0.0 0.4
|
|---|
| 16832 | 8 H dyz 0.4 0.0 0.1 0.4 0.0 0.0
|
|---|
| 16833 | 8 H dx2y2 0.0 0.2 0.4 0.4 0.0 0.1
|
|---|
| 16834 | 8 H dxy 0.1 0.1 0.6 0.1 0.3 0.2
|
|---|
| 16835 | 9 H s 0.1 0.1 0.7 0.6 0.2 3.3
|
|---|
| 16836 | 9 H pz 0.1 0.1 0.1 0.5 0.1 0.5
|
|---|
| 16837 | 9 H px 0.2 0.1 0.0 0.3 0.3 0.5
|
|---|
| 16838 | 9 H py 0.9 0.0 1.9 0.2 0.1 0.0
|
|---|
| 16839 | 9 H dz2 0.1 0.1 0.1 1.1 0.3 0.2
|
|---|
| 16840 | 9 H dxz 0.3 0.2 0.0 0.1 0.0 0.4
|
|---|
| 16841 | 9 H dyz 0.4 0.0 0.1 0.4 0.0 0.0
|
|---|
| 16842 | 9 H dx2y2 0.0 0.2 0.4 0.4 0.0 0.1
|
|---|
| 16843 | 9 H dxy 0.1 0.1 0.6 0.1 0.4 0.2
|
|---|
| 16844 |
|
|---|
| 16845 | 198 199 200 201 202 203
|
|---|
| 16846 | 2.61456 2.64994 2.70191 2.73752 2.87300 2.97857
|
|---|
| 16847 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 16848 | -------- -------- -------- -------- -------- --------
|
|---|
| 16849 | 0 S s 0.0 0.3 0.0 5.4 2.0 0.0
|
|---|
| 16850 | 0 S pz 10.1 0.0 1.2 0.0 0.0 53.6
|
|---|
| 16851 | 0 S px 0.0 4.5 0.0 5.2 0.6 0.0
|
|---|
| 16852 | 0 S py 0.0 0.2 0.0 0.5 0.2 0.0
|
|---|
| 16853 | 0 S dz2 0.0 0.1 0.0 0.9 0.2 0.0
|
|---|
| 16854 | 0 S dxz 1.4 0.0 0.0 0.0 0.0 3.7
|
|---|
| 16855 | 0 S dyz 4.0 0.0 0.2 0.0 0.0 0.3
|
|---|
| 16856 | 0 S dx2y2 0.0 0.2 0.0 2.6 0.8 0.0
|
|---|
| 16857 | 0 S dxy 0.0 1.0 0.0 5.5 2.2 0.0
|
|---|
| 16858 | 0 S f0 4.4 0.0 0.5 0.0 0.0 11.6
|
|---|
| 16859 | 0 S f+1 0.0 3.0 0.0 3.9 0.2 0.0
|
|---|
| 16860 | 0 S f-1 0.0 0.1 0.0 0.0 0.4 0.0
|
|---|
| 16861 | 0 S f+2 58.9 0.0 0.1 0.0 0.0 9.2
|
|---|
| 16862 | 0 S f-2 2.0 0.0 0.4 0.0 0.0 0.1
|
|---|
| 16863 | 0 S f+3 0.0 20.4 0.0 22.8 0.1 0.0
|
|---|
| 16864 | 0 S f-3 0.0 1.5 0.0 3.0 30.4 0.0
|
|---|
| 16865 | 1 H s 0.0 1.2 0.0 2.1 0.4 0.0
|
|---|
| 16866 | 1 H pz 1.4 0.0 0.0 0.0 0.0 4.8
|
|---|
| 16867 | 1 H px 0.0 0.7 0.0 7.3 1.0 0.0
|
|---|
| 16868 | 1 H py 0.0 0.2 0.0 0.4 2.5 0.0
|
|---|
| 16869 | 1 H dz2 0.0 0.0 0.0 1.1 0.5 0.0
|
|---|
| 16870 | 1 H dxz 3.2 0.0 0.1 0.0 0.0 5.9
|
|---|
| 16871 | 1 H dyz 0.1 0.0 0.0 0.0 0.0 0.2
|
|---|
| 16872 | 1 H dx2y2 0.0 1.5 0.0 5.2 0.1 0.0
|
|---|
| 16873 | 1 H dxy 0.0 0.5 0.0 1.2 5.1 0.0
|
|---|
| 16874 | 2 H s 0.0 0.1 0.0 0.2 1.8 0.0
|
|---|
| 16875 | 2 H pz 4.4 0.0 0.1 0.0 0.0 0.3
|
|---|
| 16876 | 2 H px 0.0 2.0 0.0 0.9 0.1 0.0
|
|---|
| 16877 | 2 H py 0.0 0.3 0.0 0.2 2.3 0.0
|
|---|
| 16878 | 2 H dxz 0.0 0.0 0.0 0.0 0.0 0.3
|
|---|
| 16879 | 2 H dyz 6.8 0.0 0.1 0.0 0.0 0.4
|
|---|
| 16880 | 2 H dx2y2 0.0 0.2 0.0 0.2 1.7 0.0
|
|---|
| 16881 | 2 H dxy 0.0 3.5 0.0 2.7 0.0 0.0
|
|---|
| 16882 | 3 N s 0.0 4.7 0.0 3.4 0.4 0.0
|
|---|
| 16883 | 3 N pz 0.2 0.0 1.9 0.0 0.0 0.1
|
|---|
| 16884 | 3 N px 0.0 1.4 0.0 0.4 0.1 0.0
|
|---|
| 16885 | 3 N py 0.0 0.2 0.0 0.2 0.4 0.0
|
|---|
| 16886 | 3 N dz2 0.0 0.1 0.0 1.6 1.1 0.0
|
|---|
| 16887 | 3 N dxz 0.0 0.0 5.7 0.0 0.0 0.5
|
|---|
| 16888 | 3 N dyz 0.1 0.0 6.8 0.0 0.0 0.2
|
|---|
| 16889 | 3 N dx2y2 0.0 2.8 0.0 0.4 3.3 0.0
|
|---|
| 16890 | 3 N dxy 0.0 6.6 0.0 0.5 1.2 0.0
|
|---|
| 16891 | 3 N f0 0.5 0.0 6.5 0.0 0.0 0.7
|
|---|
| 16892 | 3 N f+1 0.0 0.5 0.0 0.1 1.3 0.0
|
|---|
| 16893 | 3 N f-1 0.0 0.2 0.0 0.2 0.1 0.0
|
|---|
| 16894 | 3 N f+2 0.3 0.0 0.7 0.0 0.0 0.7
|
|---|
| 16895 | 3 N f-2 0.4 0.0 15.0 0.0 0.0 1.1
|
|---|
| 16896 | 3 N f+3 0.0 4.5 0.0 2.3 0.3 0.0
|
|---|
| 16897 | 3 N f-3 0.0 0.2 0.0 0.9 1.7 0.0
|
|---|
| 16898 | 4 H s 0.1 1.2 0.8 0.4 1.9 0.1
|
|---|
| 16899 | 4 H pz 0.1 0.7 0.6 0.5 0.1 0.2
|
|---|
| 16900 | 4 H px 0.1 0.9 2.2 0.2 0.0 0.4
|
|---|
| 16901 | 4 H py 0.0 0.0 1.0 0.3 0.4 0.3
|
|---|
| 16902 | 4 H dz2 0.0 0.6 0.2 0.3 0.3 0.1
|
|---|
| 16903 | 4 H dxz 0.0 0.7 0.5 0.2 0.0 0.3
|
|---|
| 16904 | 4 H dyz 0.0 0.0 0.8 0.1 1.0 0.3
|
|---|
| 16905 | 4 H dx2y2 0.0 0.1 1.4 0.1 0.0 0.0
|
|---|
| 16906 | 4 H dxy 0.1 0.0 0.1 0.2 0.2 0.3
|
|---|
| 16907 | 5 H s 0.1 1.2 0.8 0.4 1.9 0.1
|
|---|
| 16908 | 5 H pz 0.1 0.7 0.6 0.5 0.1 0.2
|
|---|
| 16909 | 5 H px 0.1 0.9 2.2 0.2 0.0 0.4
|
|---|
| 16910 | 5 H py 0.0 0.0 1.0 0.3 0.4 0.3
|
|---|
| 16911 | 5 H dz2 0.0 0.6 0.2 0.3 0.3 0.1
|
|---|
| 16912 | 5 H dxz 0.0 0.7 0.5 0.2 0.0 0.3
|
|---|
| 16913 | 5 H dyz 0.0 0.0 0.8 0.1 1.0 0.3
|
|---|
| 16914 | 5 H dx2y2 0.0 0.1 1.4 0.1 0.0 0.0
|
|---|
| 16915 | 5 H dxy 0.1 0.0 0.1 0.2 0.2 0.3
|
|---|
| 16916 | 6 C s 0.0 1.9 0.0 1.0 11.4 0.0
|
|---|
| 16917 | 6 C pz 0.0 0.0 1.1 0.0 0.0 0.1
|
|---|
| 16918 | 6 C px 0.0 0.3 0.0 0.3 0.3 0.0
|
|---|
| 16919 | 6 C py 0.0 0.3 0.0 0.1 1.1 0.0
|
|---|
| 16920 | 6 C dz2 0.0 1.0 0.0 1.1 0.2 0.0
|
|---|
| 16921 | 6 C dxz 0.0 0.0 0.9 0.0 0.0 0.0
|
|---|
| 16922 | 6 C dyz 0.0 0.0 10.5 0.0 0.0 0.1
|
|---|
| 16923 | 6 C dx2y2 0.0 2.3 0.0 0.1 1.7 0.0
|
|---|
| 16924 | 6 C dxy 0.0 3.7 0.0 0.8 0.6 0.0
|
|---|
| 16925 | 6 C f0 0.0 0.0 2.1 0.0 0.0 0.1
|
|---|
| 16926 | 6 C f+1 0.0 2.8 0.0 0.7 1.1 0.0
|
|---|
| 16927 | 6 C f-1 0.0 0.5 0.0 1.2 0.3 0.0
|
|---|
| 16928 | 6 C f+2 0.0 0.0 2.3 0.0 0.0 1.0
|
|---|
| 16929 | 6 C f-2 0.3 0.0 4.0 0.0 0.0 0.1
|
|---|
| 16930 | 6 C f+3 0.0 2.0 0.0 0.5 0.2 0.0
|
|---|
| 16931 | 6 C f-3 0.0 0.1 0.0 0.1 0.4 0.0
|
|---|
| 16932 | 7 H s 0.0 3.5 0.0 1.4 0.9 0.0
|
|---|
| 16933 | 7 H pz 0.1 0.0 0.4 0.0 0.0 0.0
|
|---|
| 16934 | 7 H px 0.0 0.3 0.0 0.2 0.8 0.0
|
|---|
| 16935 | 7 H py 0.0 1.0 0.0 0.0 0.2 0.0
|
|---|
| 16936 | 7 H dz2 0.0 0.4 0.0 0.0 0.1 0.0
|
|---|
| 16937 | 7 H dxz 0.0 0.0 1.0 0.0 0.0 0.1
|
|---|
| 16938 | 7 H dyz 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 16939 | 7 H dx2y2 0.0 1.6 0.0 0.0 0.0 0.0
|
|---|
| 16940 | 7 H dxy 0.0 0.0 0.0 0.1 1.5 0.0
|
|---|
| 16941 | 8 H s 0.1 0.1 3.7 0.5 1.8 0.1
|
|---|
| 16942 | 8 H pz 0.0 0.6 0.1 0.5 0.5 0.0
|
|---|
| 16943 | 8 H px 0.0 0.2 0.2 0.4 0.7 0.0
|
|---|
| 16944 | 8 H py 0.0 0.1 1.3 0.2 0.1 0.1
|
|---|
| 16945 | 8 H dz2 0.0 1.7 0.6 1.0 0.2 0.0
|
|---|
| 16946 | 8 H dxz 0.0 0.0 0.7 0.0 0.8 0.0
|
|---|
| 16947 | 8 H dyz 0.0 0.2 1.6 0.3 0.2 0.0
|
|---|
| 16948 | 8 H dx2y2 0.0 0.2 1.6 0.1 0.1 0.0
|
|---|
| 16949 | 8 H dxy 0.0 0.4 1.5 0.2 0.1 0.1
|
|---|
| 16950 | 9 H s 0.1 0.1 3.7 0.5 1.8 0.1
|
|---|
| 16951 | 9 H pz 0.0 0.6 0.1 0.5 0.5 0.0
|
|---|
| 16952 | 9 H px 0.0 0.2 0.2 0.4 0.7 0.0
|
|---|
| 16953 | 9 H py 0.0 0.1 1.3 0.2 0.1 0.1
|
|---|
| 16954 | 9 H dz2 0.0 1.7 0.6 1.0 0.2 0.0
|
|---|
| 16955 | 9 H dxz 0.0 0.0 0.7 0.0 0.8 0.0
|
|---|
| 16956 | 9 H dyz 0.0 0.2 1.6 0.3 0.2 0.0
|
|---|
| 16957 | 9 H dx2y2 0.0 0.2 1.6 0.1 0.1 0.0
|
|---|
| 16958 | 9 H dxy 0.0 0.4 1.5 0.2 0.1 0.1
|
|---|
| 16959 |
|
|---|
| 16960 | 204 205 206 207 208 209
|
|---|
| 16961 | 3.02027 3.11809 3.25233 3.38159 3.38218 3.41269
|
|---|
| 16962 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 16963 | -------- -------- -------- -------- -------- --------
|
|---|
| 16964 | 0 S s 0.9 3.2 0.6 0.0 4.4 0.3
|
|---|
| 16965 | 0 S pz 0.0 0.0 0.0 0.3 0.0 0.0
|
|---|
| 16966 | 0 S px 3.6 9.0 1.0 0.0 27.9 0.0
|
|---|
| 16967 | 0 S py 0.5 32.1 1.5 0.0 1.6 0.6
|
|---|
| 16968 | 0 S dz2 0.2 0.8 0.2 0.0 0.4 0.1
|
|---|
| 16969 | 0 S dx2y2 1.5 0.2 0.2 0.0 3.6 0.0
|
|---|
| 16970 | 0 S dxy 1.5 1.2 0.1 0.0 0.1 0.2
|
|---|
| 16971 | 0 S f+1 2.2 2.1 0.2 0.0 2.1 0.1
|
|---|
| 16972 | 0 S f-1 1.1 7.4 0.1 0.0 1.5 0.0
|
|---|
| 16973 | 0 S f+3 0.5 1.4 0.2 0.0 2.6 0.1
|
|---|
| 16974 | 0 S f-3 14.4 0.4 0.5 0.0 0.3 0.1
|
|---|
| 16975 | 1 H s 2.1 1.7 0.2 0.0 8.1 0.8
|
|---|
| 16976 | 1 H pz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 16977 | 1 H px 0.4 0.5 0.5 0.0 1.1 0.1
|
|---|
| 16978 | 1 H py 1.4 2.4 1.0 0.0 0.3 0.3
|
|---|
| 16979 | 1 H dz2 0.1 0.1 0.5 0.0 1.4 0.0
|
|---|
| 16980 | 1 H dx2y2 0.2 0.6 0.7 0.0 3.9 0.7
|
|---|
| 16981 | 1 H dxy 2.5 0.7 0.7 0.0 0.1 0.1
|
|---|
| 16982 | 2 H s 3.8 19.7 0.4 0.0 6.4 1.2
|
|---|
| 16983 | 2 H px 0.0 0.0 0.6 0.0 0.1 0.0
|
|---|
| 16984 | 2 H py 1.8 2.3 0.2 0.0 0.9 0.1
|
|---|
| 16985 | 2 H dz2 0.0 0.3 0.2 0.0 3.6 0.3
|
|---|
| 16986 | 2 H dx2y2 0.3 4.0 0.0 0.0 0.4 0.2
|
|---|
| 16987 | 2 H dxy 0.0 0.0 0.1 0.0 0.1 0.3
|
|---|
| 16988 | 3 N s 9.3 0.1 0.6 0.0 2.7 0.1
|
|---|
| 16989 | 3 N pz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 16990 | 3 N px 1.3 0.0 0.4 0.0 1.0 0.6
|
|---|
| 16991 | 3 N py 0.3 0.1 2.1 0.0 1.4 0.7
|
|---|
| 16992 | 3 N dz2 0.7 0.0 0.8 0.0 0.8 0.2
|
|---|
| 16993 | 3 N dxz 0.0 0.0 0.0 0.3 0.0 0.0
|
|---|
| 16994 | 3 N dyz 0.0 0.0 0.0 0.3 0.0 0.0
|
|---|
| 16995 | 3 N dx2y2 0.9 0.1 0.6 0.0 0.7 0.1
|
|---|
| 16996 | 3 N dxy 0.8 0.6 0.1 0.0 0.3 0.6
|
|---|
| 16997 | 3 N f+1 0.5 0.0 0.3 0.0 0.2 0.1
|
|---|
| 16998 | 3 N f-1 0.9 0.2 0.6 0.0 0.1 0.2
|
|---|
| 16999 | 3 N f+2 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 17000 | 3 N f-2 0.0 0.0 0.0 0.4 0.0 0.0
|
|---|
| 17001 | 3 N f+3 0.1 0.1 0.1 0.0 0.3 0.1
|
|---|
| 17002 | 3 N f-3 1.1 0.5 0.5 0.0 1.5 0.2
|
|---|
| 17003 | 4 H s 2.7 0.1 0.3 0.5 0.9 0.0
|
|---|
| 17004 | 4 H pz 0.6 0.0 0.0 0.1 0.0 0.1
|
|---|
| 17005 | 4 H px 0.1 0.0 0.2 0.1 0.3 0.0
|
|---|
| 17006 | 4 H py 0.1 0.1 0.4 0.1 0.1 0.0
|
|---|
| 17007 | 4 H dz2 0.2 0.1 0.4 0.1 0.5 0.7
|
|---|
| 17008 | 4 H dxz 0.2 0.0 0.1 0.1 0.2 0.0
|
|---|
| 17009 | 4 H dyz 0.5 0.0 0.5 0.3 0.0 0.1
|
|---|
| 17010 | 4 H dx2y2 0.2 0.0 0.0 0.4 0.0 0.1
|
|---|
| 17011 | 4 H dxy 0.7 0.7 0.2 0.2 0.1 0.1
|
|---|
| 17012 | 5 H s 2.7 0.1 0.3 0.5 0.9 0.0
|
|---|
| 17013 | 5 H pz 0.6 0.0 0.0 0.1 0.0 0.1
|
|---|
| 17014 | 5 H px 0.1 0.0 0.2 0.1 0.3 0.0
|
|---|
| 17015 | 5 H py 0.1 0.1 0.4 0.1 0.1 0.0
|
|---|
| 17016 | 5 H dz2 0.2 0.1 0.4 0.1 0.5 0.7
|
|---|
| 17017 | 5 H dxz 0.2 0.0 0.1 0.1 0.2 0.0
|
|---|
| 17018 | 5 H dyz 0.5 0.0 0.5 0.3 0.0 0.1
|
|---|
| 17019 | 5 H dx2y2 0.2 0.0 0.0 0.4 0.0 0.1
|
|---|
| 17020 | 5 H dxy 0.6 0.7 0.2 0.2 0.1 0.1
|
|---|
| 17021 | 6 C s 10.3 0.4 7.3 0.0 1.9 0.0
|
|---|
| 17022 | 6 C pz 0.0 0.0 0.0 2.3 0.0 0.0
|
|---|
| 17023 | 6 C px 0.7 0.1 1.3 0.0 0.7 1.3
|
|---|
| 17024 | 6 C py 0.6 0.8 0.5 0.0 6.8 1.1
|
|---|
| 17025 | 6 C dz2 1.3 0.2 0.6 0.0 0.2 4.9
|
|---|
| 17026 | 6 C dxz 0.0 0.0 0.0 11.1 0.0 0.0
|
|---|
| 17027 | 6 C dyz 0.0 0.0 0.0 6.5 0.0 0.0
|
|---|
| 17028 | 6 C dx2y2 6.0 0.1 0.9 0.0 0.7 0.6
|
|---|
| 17029 | 6 C dxy 0.0 0.3 3.0 0.0 0.0 7.2
|
|---|
| 17030 | 6 C f0 0.0 0.0 0.0 1.1 0.0 0.0
|
|---|
| 17031 | 6 C f+1 2.0 0.8 31.6 0.0 1.0 1.3
|
|---|
| 17032 | 6 C f-1 0.9 0.0 0.9 0.0 0.9 16.9
|
|---|
| 17033 | 6 C f+2 0.0 0.0 0.0 16.4 0.0 0.0
|
|---|
| 17034 | 6 C f-2 0.0 0.0 0.0 8.7 0.0 0.0
|
|---|
| 17035 | 6 C f+3 0.3 0.6 0.0 0.0 0.4 1.4
|
|---|
| 17036 | 6 C f-3 0.7 0.2 3.2 0.0 1.4 14.4
|
|---|
| 17037 | 7 H s 2.9 0.3 3.8 0.0 0.1 23.3
|
|---|
| 17038 | 7 H pz 0.0 0.0 0.0 0.9 0.0 0.0
|
|---|
| 17039 | 7 H px 0.8 0.0 0.2 0.0 0.0 1.0
|
|---|
| 17040 | 7 H py 0.1 0.0 0.0 0.0 0.2 0.2
|
|---|
| 17041 | 7 H dz2 0.2 0.0 0.4 0.0 0.3 0.4
|
|---|
| 17042 | 7 H dxz 0.0 0.0 0.0 1.2 0.0 0.0
|
|---|
| 17043 | 7 H dyz 0.0 0.0 0.0 1.1 0.0 0.0
|
|---|
| 17044 | 7 H dx2y2 0.7 0.0 0.0 0.0 0.1 0.2
|
|---|
| 17045 | 7 H dxy 0.2 0.1 0.8 0.0 0.1 2.1
|
|---|
| 17046 | 8 H s 1.0 0.2 7.5 18.7 0.2 4.1
|
|---|
| 17047 | 8 H pz 0.3 0.1 0.9 0.6 0.0 0.3
|
|---|
| 17048 | 8 H px 0.3 0.1 0.4 0.7 0.0 0.3
|
|---|
| 17049 | 8 H py 0.2 0.0 0.3 0.1 0.0 0.1
|
|---|
| 17050 | 8 H dz2 0.2 0.1 0.7 0.1 0.1 0.4
|
|---|
| 17051 | 8 H dxz 0.7 0.1 2.6 0.9 0.0 0.0
|
|---|
| 17052 | 8 H dyz 0.6 0.0 0.0 0.6 0.0 0.7
|
|---|
| 17053 | 8 H dx2y2 0.1 0.2 0.2 0.3 0.1 0.2
|
|---|
| 17054 | 8 H dxy 0.1 0.0 0.2 0.3 0.1 0.2
|
|---|
| 17055 | 9 H s 1.0 0.2 7.5 18.7 0.2 4.0
|
|---|
| 17056 | 9 H pz 0.3 0.1 0.9 0.6 0.0 0.3
|
|---|
| 17057 | 9 H px 0.3 0.1 0.4 0.7 0.0 0.3
|
|---|
| 17058 | 9 H py 0.2 0.0 0.3 0.1 0.0 0.1
|
|---|
| 17059 | 9 H dz2 0.2 0.1 0.7 0.1 0.1 0.4
|
|---|
| 17060 | 9 H dxz 0.7 0.1 2.6 0.9 0.0 0.0
|
|---|
| 17061 | 9 H dyz 0.6 0.0 0.0 0.6 0.0 0.7
|
|---|
| 17062 | 9 H dx2y2 0.1 0.2 0.2 0.3 0.1 0.2
|
|---|
| 17063 | 9 H dxy 0.1 0.0 0.2 0.3 0.1 0.2
|
|---|
| 17064 |
|
|---|
| 17065 | 210 211 212 213 214 215
|
|---|
| 17066 | 3.49296 3.57133 3.60149 3.61655 3.63468 3.64920
|
|---|
| 17067 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 17068 | -------- -------- -------- -------- -------- --------
|
|---|
| 17069 | 0 S s 2.2 3.4 0.0 0.0 0.6 0.0
|
|---|
| 17070 | 0 S px 0.4 1.3 0.0 0.0 0.1 0.0
|
|---|
| 17071 | 0 S py 3.4 23.1 0.0 0.0 0.3 0.0
|
|---|
| 17072 | 0 S dz2 0.1 0.1 0.0 0.0 0.1 0.0
|
|---|
| 17073 | 0 S dx2y2 0.3 1.1 0.0 0.0 0.1 0.0
|
|---|
| 17074 | 0 S dxy 0.0 0.5 0.0 0.0 0.1 0.0
|
|---|
| 17075 | 0 S f+1 0.0 0.4 0.0 0.0 0.3 0.0
|
|---|
| 17076 | 0 S f-1 0.3 0.0 0.0 0.0 0.3 0.0
|
|---|
| 17077 | 0 S f+3 0.2 0.3 0.0 0.0 0.1 0.0
|
|---|
| 17078 | 0 S f-3 0.2 0.2 0.0 0.0 0.0 0.0
|
|---|
| 17079 | 1 H s 0.4 4.8 0.0 0.0 4.3 0.0
|
|---|
| 17080 | 1 H pz 0.0 0.0 0.2 0.2 0.0 0.1
|
|---|
| 17081 | 1 H px 0.0 0.1 0.0 0.0 0.5 0.0
|
|---|
| 17082 | 1 H py 0.1 0.2 0.0 0.0 0.5 0.0
|
|---|
| 17083 | 1 H dz2 0.5 0.5 0.0 0.0 0.8 0.0
|
|---|
| 17084 | 1 H dxz 0.0 0.0 0.0 0.1 0.0 0.2
|
|---|
| 17085 | 1 H dyz 0.0 0.0 0.2 0.3 0.0 0.3
|
|---|
| 17086 | 1 H dx2y2 0.1 0.3 0.0 0.0 0.8 0.0
|
|---|
| 17087 | 1 H dxy 0.6 0.9 0.0 0.0 0.1 0.0
|
|---|
| 17088 | 2 H s 12.9 12.4 0.0 0.0 1.4 0.0
|
|---|
| 17089 | 2 H px 0.1 0.4 0.0 0.0 0.1 0.0
|
|---|
| 17090 | 2 H py 0.9 0.3 0.0 0.0 0.1 0.0
|
|---|
| 17091 | 2 H dz2 4.5 3.2 0.0 0.0 1.3 0.0
|
|---|
| 17092 | 2 H dxz 0.0 0.0 0.1 0.0 0.0 0.4
|
|---|
| 17093 | 2 H dx2y2 3.5 4.7 0.0 0.0 0.0 0.0
|
|---|
| 17094 | 2 H dxy 0.0 0.7 0.0 0.0 0.2 0.0
|
|---|
| 17095 | 3 N s 1.9 0.5 0.0 0.0 0.5 0.0
|
|---|
| 17096 | 3 N pz 0.0 0.0 0.5 0.2 0.0 0.4
|
|---|
| 17097 | 3 N px 1.4 0.2 0.0 0.0 1.3 0.0
|
|---|
| 17098 | 3 N py 4.9 0.0 0.0 0.0 0.7 0.0
|
|---|
| 17099 | 3 N dz2 0.1 0.2 0.0 0.0 0.1 0.0
|
|---|
| 17100 | 3 N dxz 0.0 0.0 0.3 0.4 0.0 0.6
|
|---|
| 17101 | 3 N dyz 0.0 0.0 0.3 0.1 0.0 0.2
|
|---|
| 17102 | 3 N dx2y2 0.8 0.3 0.0 0.0 0.2 0.0
|
|---|
| 17103 | 3 N dxy 0.8 0.3 0.0 0.0 0.9 0.0
|
|---|
| 17104 | 3 N f0 0.0 0.0 0.3 0.1 0.0 0.1
|
|---|
| 17105 | 3 N f+1 0.6 0.9 0.0 0.0 0.1 0.0
|
|---|
| 17106 | 3 N f-1 1.3 0.5 0.0 0.0 0.4 0.0
|
|---|
| 17107 | 3 N f+2 0.0 0.0 0.2 0.4 0.0 0.7
|
|---|
| 17108 | 3 N f-2 0.0 0.0 1.9 0.5 0.0 1.3
|
|---|
| 17109 | 3 N f+3 0.5 0.1 0.0 0.0 0.1 0.0
|
|---|
| 17110 | 3 N f-3 0.9 0.3 0.0 0.0 0.5 0.0
|
|---|
| 17111 | 4 H s 0.4 1.1 0.7 1.9 0.3 4.7
|
|---|
| 17112 | 4 H pz 0.1 0.0 0.1 0.1 0.0 0.1
|
|---|
| 17113 | 4 H px 0.0 0.4 0.1 0.2 0.1 0.2
|
|---|
| 17114 | 4 H py 0.1 0.1 0.2 0.1 0.0 0.0
|
|---|
| 17115 | 4 H dz2 0.2 0.1 0.0 0.0 0.5 0.2
|
|---|
| 17116 | 4 H dxz 0.2 0.4 0.1 0.1 0.0 0.1
|
|---|
| 17117 | 4 H dyz 0.0 0.2 0.2 0.4 0.2 0.9
|
|---|
| 17118 | 4 H dx2y2 0.1 0.4 0.3 1.3 0.2 2.3
|
|---|
| 17119 | 4 H dxy 0.0 0.1 0.0 0.0 0.4 0.1
|
|---|
| 17120 | 5 H s 0.4 1.1 0.7 1.9 0.3 4.7
|
|---|
| 17121 | 5 H pz 0.1 0.0 0.1 0.1 0.0 0.1
|
|---|
| 17122 | 5 H px 0.0 0.4 0.1 0.2 0.1 0.2
|
|---|
| 17123 | 5 H py 0.1 0.1 0.2 0.1 0.0 0.0
|
|---|
| 17124 | 5 H dz2 0.2 0.1 0.0 0.0 0.5 0.2
|
|---|
| 17125 | 5 H dxz 0.2 0.4 0.1 0.1 0.0 0.1
|
|---|
| 17126 | 5 H dyz 0.0 0.2 0.2 0.4 0.2 0.9
|
|---|
| 17127 | 5 H dx2y2 0.1 0.4 0.3 1.3 0.2 2.3
|
|---|
| 17128 | 5 H dxy 0.0 0.1 0.0 0.0 0.4 0.1
|
|---|
| 17129 | 6 C s 1.0 0.5 0.0 0.0 0.7 0.0
|
|---|
| 17130 | 6 C pz 0.0 0.0 14.6 0.0 0.0 3.6
|
|---|
| 17131 | 6 C px 2.0 4.8 0.0 0.0 0.1 0.0
|
|---|
| 17132 | 6 C py 20.4 1.4 0.0 0.0 0.1 0.0
|
|---|
| 17133 | 6 C dz2 1.1 1.0 0.0 0.0 6.3 0.0
|
|---|
| 17134 | 6 C dxz 0.0 0.0 1.0 2.3 0.0 10.0
|
|---|
| 17135 | 6 C dyz 0.0 0.0 8.6 4.8 0.0 3.0
|
|---|
| 17136 | 6 C dx2y2 0.5 0.7 0.0 0.0 14.3 0.0
|
|---|
| 17137 | 6 C dxy 2.5 0.1 0.0 0.0 5.9 0.0
|
|---|
| 17138 | 6 C f0 0.0 0.0 0.9 41.0 0.0 1.2
|
|---|
| 17139 | 6 C f+1 2.8 2.6 0.0 0.0 0.3 0.0
|
|---|
| 17140 | 6 C f-1 6.8 0.3 0.0 0.0 0.6 0.0
|
|---|
| 17141 | 6 C f+2 0.0 0.0 3.5 2.2 0.0 28.3
|
|---|
| 17142 | 6 C f-2 0.0 0.0 32.6 0.1 0.0 6.1
|
|---|
| 17143 | 6 C f+3 2.8 7.2 0.0 0.0 13.0 0.0
|
|---|
| 17144 | 6 C f-3 2.8 4.0 0.0 0.0 3.7 0.0
|
|---|
| 17145 | 7 H s 0.2 0.7 0.0 0.0 0.1 0.0
|
|---|
| 17146 | 7 H pz 0.0 0.0 1.7 3.6 0.0 0.3
|
|---|
| 17147 | 7 H px 0.1 0.3 0.0 0.0 1.7 0.0
|
|---|
| 17148 | 7 H py 0.1 1.0 0.0 0.0 4.3 0.0
|
|---|
| 17149 | 7 H dz2 1.0 0.1 0.0 0.0 5.3 0.0
|
|---|
| 17150 | 7 H dxz 0.0 0.0 6.6 0.7 0.0 0.5
|
|---|
| 17151 | 7 H dyz 0.0 0.0 0.1 6.7 0.0 2.4
|
|---|
| 17152 | 7 H dx2y2 0.6 2.6 0.0 0.0 4.1 0.0
|
|---|
| 17153 | 7 H dxy 0.2 0.5 0.0 0.0 3.9 0.0
|
|---|
| 17154 | 8 H s 0.3 0.1 0.6 0.1 0.2 0.6
|
|---|
| 17155 | 8 H pz 0.4 0.1 0.8 0.8 1.2 0.9
|
|---|
| 17156 | 8 H px 0.0 0.6 0.1 1.7 0.6 1.2
|
|---|
| 17157 | 8 H py 0.7 0.0 1.9 0.7 0.2 2.1
|
|---|
| 17158 | 8 H dz2 0.5 0.6 1.4 1.4 0.1 1.8
|
|---|
| 17159 | 8 H dxz 0.0 0.2 0.1 0.2 0.5 0.6
|
|---|
| 17160 | 8 H dyz 0.7 0.0 6.1 0.1 1.7 3.7
|
|---|
| 17161 | 8 H dx2y2 0.6 0.4 0.0 7.1 2.6 0.2
|
|---|
| 17162 | 8 H dxy 1.4 0.1 0.2 1.8 0.4 0.2
|
|---|
| 17163 | 9 H s 0.3 0.1 0.6 0.1 0.2 0.6
|
|---|
| 17164 | 9 H pz 0.4 0.1 0.8 0.8 1.2 0.9
|
|---|
| 17165 | 9 H px 0.0 0.6 0.1 1.7 0.6 1.2
|
|---|
| 17166 | 9 H py 0.7 0.0 1.9 0.7 0.2 2.1
|
|---|
| 17167 | 9 H dz2 0.5 0.6 1.4 1.4 0.1 1.8
|
|---|
| 17168 | 9 H dxz 0.0 0.2 0.1 0.2 0.5 0.6
|
|---|
| 17169 | 9 H dyz 0.7 0.0 6.1 0.1 1.7 3.7
|
|---|
| 17170 | 9 H dx2y2 0.6 0.4 0.0 7.1 2.6 0.2
|
|---|
| 17171 | 9 H dxy 1.4 0.1 0.2 1.8 0.4 0.2
|
|---|
| 17172 |
|
|---|
| 17173 | 216 217 218 219 220 221
|
|---|
| 17174 | 3.71354 3.74034 3.78390 3.79756 3.86571 3.89525
|
|---|
| 17175 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 17176 | -------- -------- -------- -------- -------- --------
|
|---|
| 17177 | 0 S s 1.1 1.7 0.0 0.7 0.0 0.0
|
|---|
| 17178 | 0 S px 3.1 0.7 0.0 7.1 0.4 0.0
|
|---|
| 17179 | 0 S py 0.4 0.6 0.0 5.9 1.2 0.0
|
|---|
| 17180 | 0 S dz2 0.0 0.1 0.0 0.1 0.0 0.0
|
|---|
| 17181 | 0 S dx2y2 0.4 0.3 0.0 1.0 0.2 0.0
|
|---|
| 17182 | 0 S f+1 0.0 0.1 0.0 0.1 0.0 0.0
|
|---|
| 17183 | 0 S f-1 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 17184 | 0 S f-2 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 17185 | 0 S f+3 0.1 0.3 0.0 0.1 0.0 0.0
|
|---|
| 17186 | 0 S f-3 0.2 0.1 0.0 0.0 0.1 0.0
|
|---|
| 17187 | 1 H s 3.1 12.1 0.0 18.0 0.4 0.0
|
|---|
| 17188 | 1 H pz 0.0 0.0 0.5 0.0 0.0 0.1
|
|---|
| 17189 | 1 H px 1.7 0.5 0.0 0.7 0.1 0.0
|
|---|
| 17190 | 1 H py 1.1 0.2 0.0 0.8 0.3 0.0
|
|---|
| 17191 | 1 H dz2 2.2 0.6 0.0 3.8 0.2 0.0
|
|---|
| 17192 | 1 H dxz 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 17193 | 1 H dyz 0.0 0.0 0.4 0.0 0.0 0.4
|
|---|
| 17194 | 1 H dx2y2 0.7 4.6 0.0 6.2 0.6 0.0
|
|---|
| 17195 | 1 H dxy 0.3 0.3 0.0 0.4 0.1 0.0
|
|---|
| 17196 | 2 H s 0.1 0.2 0.0 2.9 0.3 0.0
|
|---|
| 17197 | 2 H px 0.3 0.0 0.0 0.2 0.0 0.0
|
|---|
| 17198 | 2 H py 0.2 0.1 0.0 0.1 0.0 0.0
|
|---|
| 17199 | 2 H dz2 2.1 1.8 0.0 0.1 0.8 0.0
|
|---|
| 17200 | 2 H dxz 0.0 0.0 0.0 0.0 0.0 5.3
|
|---|
| 17201 | 2 H dx2y2 1.5 0.4 0.0 5.2 0.0 0.0
|
|---|
| 17202 | 2 H dxy 0.1 1.1 0.0 0.7 0.0 0.0
|
|---|
| 17203 | 3 N s 0.6 0.7 0.0 0.1 0.4 0.0
|
|---|
| 17204 | 3 N pz 0.0 0.0 1.2 0.0 0.0 0.3
|
|---|
| 17205 | 3 N px 0.9 3.6 0.0 0.2 0.5 0.0
|
|---|
| 17206 | 3 N py 3.9 4.7 0.0 0.2 8.5 0.0
|
|---|
| 17207 | 3 N dz2 0.7 0.3 0.0 0.2 0.2 0.0
|
|---|
| 17208 | 3 N dxz 0.0 0.0 1.7 0.0 0.0 1.2
|
|---|
| 17209 | 3 N dyz 0.0 0.0 0.2 0.0 0.0 0.4
|
|---|
| 17210 | 3 N dx2y2 0.6 0.0 0.0 0.1 0.3 0.0
|
|---|
| 17211 | 3 N dxy 0.1 0.1 0.0 0.2 0.6 0.0
|
|---|
| 17212 | 3 N f0 0.0 0.0 0.5 0.0 0.0 1.2
|
|---|
| 17213 | 3 N f+1 2.3 0.4 0.0 0.2 0.4 0.0
|
|---|
| 17214 | 3 N f-1 1.8 0.3 0.0 0.3 0.4 0.0
|
|---|
| 17215 | 3 N f+2 0.0 0.0 0.3 0.0 0.0 2.8
|
|---|
| 17216 | 3 N f-2 0.0 0.0 2.5 0.0 0.0 0.5
|
|---|
| 17217 | 3 N f+3 0.2 0.0 0.0 0.1 1.8 0.0
|
|---|
| 17218 | 3 N f-3 1.1 0.8 0.0 0.1 1.7 0.0
|
|---|
| 17219 | 4 H s 5.3 0.9 5.1 0.2 0.1 5.0
|
|---|
| 17220 | 4 H pz 0.4 0.1 0.2 0.1 0.4 0.8
|
|---|
| 17221 | 4 H px 0.3 0.0 0.2 0.5 0.1 0.3
|
|---|
| 17222 | 4 H py 0.1 0.1 0.8 0.0 0.4 0.2
|
|---|
| 17223 | 4 H dz2 2.6 0.5 0.6 0.1 0.1 0.1
|
|---|
| 17224 | 4 H dxz 0.0 0.0 0.3 0.2 0.0 2.4
|
|---|
| 17225 | 4 H dyz 0.3 0.6 0.2 0.0 0.3 0.0
|
|---|
| 17226 | 4 H dx2y2 0.8 0.0 1.2 0.1 1.7 0.4
|
|---|
| 17227 | 4 H dxy 0.4 0.0 0.1 0.2 0.9 4.7
|
|---|
| 17228 | 5 H s 5.3 0.9 5.1 0.2 0.1 5.0
|
|---|
| 17229 | 5 H pz 0.4 0.1 0.2 0.1 0.4 0.8
|
|---|
| 17230 | 5 H px 0.3 0.0 0.2 0.5 0.1 0.3
|
|---|
| 17231 | 5 H py 0.1 0.1 0.8 0.0 0.4 0.2
|
|---|
| 17232 | 5 H dz2 2.6 0.5 0.6 0.1 0.1 0.1
|
|---|
| 17233 | 5 H dxz 0.0 0.0 0.3 0.2 0.0 2.4
|
|---|
| 17234 | 5 H dyz 0.3 0.6 0.2 0.0 0.3 0.0
|
|---|
| 17235 | 5 H dx2y2 0.8 0.0 1.2 0.1 1.7 0.4
|
|---|
| 17236 | 5 H dxy 0.4 0.0 0.1 0.2 0.9 4.7
|
|---|
| 17237 | 6 C s 0.3 0.0 0.0 0.1 0.1 0.0
|
|---|
| 17238 | 6 C pz 0.0 0.0 4.2 0.0 0.0 5.4
|
|---|
| 17239 | 6 C px 12.0 3.5 0.0 5.7 2.2 0.0
|
|---|
| 17240 | 6 C py 1.3 3.5 0.0 2.6 1.1 0.0
|
|---|
| 17241 | 6 C dz2 0.2 18.9 0.0 0.1 0.7 0.0
|
|---|
| 17242 | 6 C dxz 0.0 0.0 11.7 0.0 0.0 9.6
|
|---|
| 17243 | 6 C dyz 0.0 0.0 19.3 0.0 0.0 11.7
|
|---|
| 17244 | 6 C dx2y2 0.0 4.3 0.0 0.4 4.5 0.0
|
|---|
| 17245 | 6 C dxy 4.6 0.1 0.0 0.3 16.8 0.0
|
|---|
| 17246 | 6 C f0 0.0 0.0 3.2 0.0 0.0 2.9
|
|---|
| 17247 | 6 C f+1 0.3 0.1 0.0 0.3 2.9 0.0
|
|---|
| 17248 | 6 C f-1 10.0 0.4 0.0 10.5 1.9 0.0
|
|---|
| 17249 | 6 C f+2 0.0 0.0 2.4 0.0 0.0 2.7
|
|---|
| 17250 | 6 C f-2 0.0 0.0 6.0 0.0 0.0 0.6
|
|---|
| 17251 | 6 C f+3 1.0 4.2 0.0 2.0 1.2 0.0
|
|---|
| 17252 | 6 C f-3 5.3 0.1 0.0 0.6 17.1 0.0
|
|---|
| 17253 | 7 H s 1.4 2.3 0.0 2.8 0.1 0.0
|
|---|
| 17254 | 7 H pz 0.0 0.0 5.0 0.0 0.0 0.1
|
|---|
| 17255 | 7 H px 1.1 0.4 0.0 0.2 2.7 0.0
|
|---|
| 17256 | 7 H py 0.2 0.1 0.0 0.3 3.5 0.0
|
|---|
| 17257 | 7 H dz2 0.3 2.8 0.0 0.5 0.8 0.0
|
|---|
| 17258 | 7 H dxz 0.0 0.0 0.1 0.0 0.0 0.7
|
|---|
| 17259 | 7 H dyz 0.0 0.0 6.6 0.0 0.0 0.1
|
|---|
| 17260 | 7 H dx2y2 0.0 0.9 0.0 0.4 0.2 0.0
|
|---|
| 17261 | 7 H dxy 1.0 1.8 0.0 1.9 5.0 0.0
|
|---|
| 17262 | 8 H s 0.7 0.7 0.8 0.7 0.3 0.2
|
|---|
| 17263 | 8 H pz 0.8 0.3 0.2 0.0 2.0 2.5
|
|---|
| 17264 | 8 H px 0.2 2.0 1.6 0.2 0.1 2.4
|
|---|
| 17265 | 8 H py 0.4 0.1 0.4 0.4 1.2 0.4
|
|---|
| 17266 | 8 H dz2 0.4 0.1 1.7 1.4 0.0 0.2
|
|---|
| 17267 | 8 H dxz 0.2 0.1 0.1 0.0 0.9 4.2
|
|---|
| 17268 | 8 H dyz 0.2 0.8 0.5 0.9 0.9 1.8
|
|---|
| 17269 | 8 H dx2y2 0.3 3.1 1.0 0.4 0.5 0.4
|
|---|
| 17270 | 8 H dxy 1.5 0.3 2.2 2.2 0.1 0.6
|
|---|
| 17271 | 9 H s 0.8 0.7 0.8 0.7 0.3 0.2
|
|---|
| 17272 | 9 H pz 0.8 0.3 0.2 0.0 2.0 2.5
|
|---|
| 17273 | 9 H px 0.2 2.0 1.6 0.2 0.1 2.4
|
|---|
| 17274 | 9 H py 0.4 0.1 0.4 0.4 1.2 0.4
|
|---|
| 17275 | 9 H dz2 0.4 0.1 1.7 1.4 0.0 0.2
|
|---|
| 17276 | 9 H dxz 0.2 0.1 0.1 0.0 0.9 4.2
|
|---|
| 17277 | 9 H dyz 0.2 0.8 0.5 0.9 0.9 1.8
|
|---|
| 17278 | 9 H dx2y2 0.3 3.1 1.0 0.4 0.5 0.4
|
|---|
| 17279 | 9 H dxy 1.5 0.3 2.2 2.2 0.1 0.6
|
|---|
| 17280 |
|
|---|
| 17281 | 222 223 224 225 226 227
|
|---|
| 17282 | 3.92049 3.94838 3.96514 3.97063 4.04317 4.05901
|
|---|
| 17283 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 17284 | -------- -------- -------- -------- -------- --------
|
|---|
| 17285 | 0 S s 0.0 0.0 0.0 0.4 0.7 0.1
|
|---|
| 17286 | 0 S px 0.3 0.0 0.0 0.1 1.4 0.1
|
|---|
| 17287 | 0 S py 0.0 0.0 0.0 0.1 0.2 0.2
|
|---|
| 17288 | 0 S dz2 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 17289 | 0 S dxz 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 17290 | 0 S dx2y2 0.1 0.0 0.0 0.1 0.4 0.1
|
|---|
| 17291 | 0 S dxy 0.0 0.0 0.0 0.1 0.4 0.3
|
|---|
| 17292 | 0 S f+1 0.0 0.0 0.0 0.2 0.0 0.1
|
|---|
| 17293 | 0 S f-1 0.0 0.0 0.0 0.0 0.5 0.0
|
|---|
| 17294 | 0 S f-2 0.0 0.4 0.3 0.0 0.0 0.0
|
|---|
| 17295 | 0 S f-3 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 17296 | 1 H s 0.9 0.0 0.0 4.2 0.4 0.2
|
|---|
| 17297 | 1 H pz 0.0 0.0 1.2 0.0 0.0 0.0
|
|---|
| 17298 | 1 H px 0.0 0.0 0.0 0.3 0.2 0.5
|
|---|
| 17299 | 1 H py 0.3 0.0 0.0 1.1 0.7 0.5
|
|---|
| 17300 | 1 H dz2 3.7 0.0 0.0 1.4 0.1 25.5
|
|---|
| 17301 | 1 H dxz 0.0 0.4 0.1 0.0 0.0 0.0
|
|---|
| 17302 | 1 H dyz 0.0 5.1 9.6 0.0 0.0 0.0
|
|---|
| 17303 | 1 H dx2y2 0.1 0.0 0.0 0.9 1.8 6.8
|
|---|
| 17304 | 1 H dxy 0.4 0.0 0.0 1.8 5.3 0.1
|
|---|
| 17305 | 2 H s 0.2 0.0 0.0 0.0 0.4 0.2
|
|---|
| 17306 | 2 H px 0.0 0.0 0.0 0.1 0.0 1.1
|
|---|
| 17307 | 2 H py 0.0 0.0 0.0 0.3 0.2 0.3
|
|---|
| 17308 | 2 H dz2 1.1 0.0 0.0 4.6 43.4 0.2
|
|---|
| 17309 | 2 H dxz 0.0 29.1 42.0 0.0 0.0 0.0
|
|---|
| 17310 | 2 H dx2y2 0.0 0.0 0.0 0.9 18.0 0.1
|
|---|
| 17311 | 2 H dxy 0.3 0.0 0.0 0.0 1.6 4.1
|
|---|
| 17312 | 3 N s 1.6 0.0 0.0 1.4 0.0 0.3
|
|---|
| 17313 | 3 N pz 0.0 0.3 0.5 0.0 0.0 0.0
|
|---|
| 17314 | 3 N px 1.3 0.0 0.0 0.5 0.1 0.0
|
|---|
| 17315 | 3 N py 7.0 0.0 0.0 1.3 0.5 0.6
|
|---|
| 17316 | 3 N dz2 0.2 0.0 0.0 0.4 0.3 0.6
|
|---|
| 17317 | 3 N dxz 0.0 1.0 1.4 0.0 0.0 0.0
|
|---|
| 17318 | 3 N dyz 0.0 1.2 1.2 0.0 0.0 0.0
|
|---|
| 17319 | 3 N dx2y2 0.5 0.0 0.0 0.6 0.8 0.3
|
|---|
| 17320 | 3 N dxy 0.1 0.0 0.0 2.0 0.0 0.3
|
|---|
| 17321 | 3 N f0 0.0 0.8 0.7 0.0 0.0 0.0
|
|---|
| 17322 | 3 N f+1 0.9 0.0 0.0 5.6 0.8 0.1
|
|---|
| 17323 | 3 N f-1 0.6 0.0 0.0 0.4 0.1 0.4
|
|---|
| 17324 | 3 N f+2 0.0 1.1 2.1 0.0 0.0 0.0
|
|---|
| 17325 | 3 N f-2 0.0 0.2 0.1 0.0 0.0 0.0
|
|---|
| 17326 | 3 N f+3 0.4 0.0 0.0 2.6 0.0 0.3
|
|---|
| 17327 | 3 N f-3 0.1 0.0 0.0 0.4 0.2 0.9
|
|---|
| 17328 | 4 H s 0.9 1.8 2.5 3.3 1.3 0.0
|
|---|
| 17329 | 4 H pz 0.6 0.5 0.8 0.7 0.1 0.0
|
|---|
| 17330 | 4 H px 0.1 0.0 0.5 0.4 0.0 0.1
|
|---|
| 17331 | 4 H py 0.6 0.4 0.1 0.2 0.3 0.2
|
|---|
| 17332 | 4 H dz2 0.3 0.2 0.4 0.6 0.3 0.1
|
|---|
| 17333 | 4 H dxz 0.6 0.5 0.8 0.8 0.1 0.1
|
|---|
| 17334 | 4 H dyz 0.0 0.2 0.3 0.3 0.0 0.1
|
|---|
| 17335 | 4 H dx2y2 0.1 0.8 0.3 0.4 0.2 2.4
|
|---|
| 17336 | 4 H dxy 0.0 3.2 1.6 1.2 0.2 0.1
|
|---|
| 17337 | 5 H s 0.9 1.8 2.6 3.3 1.3 0.0
|
|---|
| 17338 | 5 H pz 0.6 0.5 0.8 0.7 0.1 0.0
|
|---|
| 17339 | 5 H px 0.1 0.0 0.5 0.4 0.0 0.1
|
|---|
| 17340 | 5 H py 0.6 0.4 0.1 0.2 0.3 0.2
|
|---|
| 17341 | 5 H dz2 0.3 0.2 0.4 0.6 0.3 0.1
|
|---|
| 17342 | 5 H dxz 0.6 0.5 0.8 0.8 0.1 0.1
|
|---|
| 17343 | 5 H dyz 0.0 0.2 0.3 0.3 0.0 0.1
|
|---|
| 17344 | 5 H dx2y2 0.1 0.8 0.3 0.4 0.2 2.4
|
|---|
| 17345 | 5 H dxy 0.0 3.2 1.6 1.1 0.2 0.1
|
|---|
| 17346 | 6 C s 0.5 0.0 0.0 0.7 0.2 0.1
|
|---|
| 17347 | 6 C pz 0.0 13.9 7.2 0.0 0.0 0.0
|
|---|
| 17348 | 6 C px 4.1 0.0 0.0 7.2 1.2 9.3
|
|---|
| 17349 | 6 C py 7.0 0.0 0.0 0.4 0.1 1.1
|
|---|
| 17350 | 6 C dz2 9.5 0.0 0.0 1.2 4.2 0.9
|
|---|
| 17351 | 6 C dxz 0.0 7.3 2.8 0.0 0.0 0.0
|
|---|
| 17352 | 6 C dyz 0.0 0.3 1.5 0.0 0.0 0.0
|
|---|
| 17353 | 6 C dx2y2 0.6 0.0 0.0 9.2 0.3 0.8
|
|---|
| 17354 | 6 C dxy 6.0 0.0 0.0 1.9 0.0 4.6
|
|---|
| 17355 | 6 C f0 0.0 0.2 2.4 0.0 0.0 0.0
|
|---|
| 17356 | 6 C f+1 2.6 0.0 0.0 1.3 0.1 0.8
|
|---|
| 17357 | 6 C f-1 8.2 0.0 0.0 1.1 0.2 4.0
|
|---|
| 17358 | 6 C f+2 0.0 0.4 0.4 0.0 0.0 0.0
|
|---|
| 17359 | 6 C f-2 0.0 1.4 0.5 0.0 0.0 0.0
|
|---|
| 17360 | 6 C f+3 4.0 0.0 0.0 12.5 1.1 0.4
|
|---|
| 17361 | 6 C f-3 2.1 0.0 0.0 0.4 0.1 0.0
|
|---|
| 17362 | 7 H s 0.5 0.0 0.0 0.1 0.0 1.8
|
|---|
| 17363 | 7 H pz 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 17364 | 7 H px 1.8 0.0 0.0 3.2 2.1 4.2
|
|---|
| 17365 | 7 H py 1.2 0.0 0.0 0.8 0.0 0.8
|
|---|
| 17366 | 7 H dz2 13.5 0.0 0.0 1.1 3.1 1.3
|
|---|
| 17367 | 7 H dxz 0.0 0.0 1.4 0.0 0.0 0.0
|
|---|
| 17368 | 7 H dyz 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 17369 | 7 H dx2y2 0.2 0.0 0.0 1.4 0.1 0.5
|
|---|
| 17370 | 7 H dxy 4.0 0.0 0.0 0.1 0.6 0.1
|
|---|
| 17371 | 8 H s 0.1 0.2 0.1 0.2 0.1 0.3
|
|---|
| 17372 | 8 H pz 0.7 2.4 1.1 0.1 0.1 3.0
|
|---|
| 17373 | 8 H px 0.4 1.7 0.1 0.1 0.0 0.7
|
|---|
| 17374 | 8 H py 0.1 0.0 0.1 0.1 0.2 0.3
|
|---|
| 17375 | 8 H dz2 1.2 0.0 1.4 0.2 0.2 0.0
|
|---|
| 17376 | 8 H dxz 0.1 6.2 0.5 1.7 0.7 0.0
|
|---|
| 17377 | 8 H dyz 0.1 0.0 0.4 0.2 0.0 0.8
|
|---|
| 17378 | 8 H dx2y2 0.9 0.1 0.1 1.2 0.0 0.9
|
|---|
| 17379 | 8 H dxy 0.2 0.0 0.7 1.0 0.0 3.1
|
|---|
| 17380 | 9 H s 0.1 0.2 0.1 0.2 0.1 0.3
|
|---|
| 17381 | 9 H pz 0.7 2.4 1.2 0.1 0.1 3.0
|
|---|
| 17382 | 9 H px 0.4 1.7 0.1 0.1 0.0 0.7
|
|---|
| 17383 | 9 H py 0.1 0.0 0.1 0.1 0.2 0.3
|
|---|
| 17384 | 9 H dz2 1.2 0.0 1.4 0.2 0.2 0.0
|
|---|
| 17385 | 9 H dxz 0.1 6.2 0.4 1.7 0.7 0.0
|
|---|
| 17386 | 9 H dyz 0.1 0.0 0.4 0.2 0.0 0.8
|
|---|
| 17387 | 9 H dx2y2 0.9 0.1 0.1 1.2 0.0 0.9
|
|---|
| 17388 | 9 H dxy 0.2 0.0 0.6 1.0 0.0 3.1
|
|---|
| 17389 |
|
|---|
| 17390 | 228 229 230 231 232 233
|
|---|
| 17391 | 4.08428 4.09410 4.09626 4.15154 4.17221 4.18932
|
|---|
| 17392 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 17393 | -------- -------- -------- -------- -------- --------
|
|---|
| 17394 | 0 S pz 0.1 0.0 0.0 0.1 0.0 0.6
|
|---|
| 17395 | 0 S px 0.0 0.3 0.0 0.0 0.0 0.0
|
|---|
| 17396 | 0 S py 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 17397 | 0 S dxz 0.1 0.0 0.0 0.0 0.0 0.2
|
|---|
| 17398 | 0 S dx2y2 0.0 0.1 0.0 0.0 0.1 0.0
|
|---|
| 17399 | 0 S dxy 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 17400 | 0 S f0 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 17401 | 0 S f+2 0.0 0.0 0.0 0.0 0.0 0.2
|
|---|
| 17402 | 0 S f-2 2.6 0.0 0.1 0.2 0.0 0.3
|
|---|
| 17403 | 0 S f+3 0.0 0.1 0.0 0.0 0.1 0.0
|
|---|
| 17404 | 1 H s 0.0 1.5 0.0 0.0 0.4 0.0
|
|---|
| 17405 | 1 H pz 0.2 0.0 0.1 0.8 0.0 0.2
|
|---|
| 17406 | 1 H px 0.0 0.5 0.0 0.0 0.1 0.0
|
|---|
| 17407 | 1 H py 0.0 0.1 0.0 0.0 0.4 0.0
|
|---|
| 17408 | 1 H dz2 0.0 2.4 0.0 0.0 8.7 0.0
|
|---|
| 17409 | 1 H dxz 0.5 0.0 0.1 2.0 0.0 1.7
|
|---|
| 17410 | 1 H dyz 35.7 0.0 2.0 18.9 0.0 18.5
|
|---|
| 17411 | 1 H dx2y2 0.0 0.5 0.0 0.0 2.4 0.0
|
|---|
| 17412 | 1 H dxy 0.0 4.1 0.0 0.0 0.3 0.0
|
|---|
| 17413 | 2 H pz 0.4 0.0 0.0 0.0 0.0 0.2
|
|---|
| 17414 | 2 H px 0.0 0.2 0.0 0.0 0.1 0.0
|
|---|
| 17415 | 2 H dz2 0.0 2.5 0.0 0.0 0.1 0.0
|
|---|
| 17416 | 2 H dxz 15.3 0.0 2.1 0.2 0.0 0.0
|
|---|
| 17417 | 2 H dyz 1.1 0.0 0.1 0.7 0.0 0.4
|
|---|
| 17418 | 2 H dx2y2 0.0 1.3 0.0 0.0 0.0 0.0
|
|---|
| 17419 | 2 H dxy 0.0 0.6 0.0 0.0 2.0 0.0
|
|---|
| 17420 | 3 N s 0.0 2.6 0.0 0.0 1.2 0.0
|
|---|
| 17421 | 3 N pz 0.0 0.0 0.5 0.3 0.0 1.3
|
|---|
| 17422 | 3 N px 0.0 5.7 0.0 0.0 3.8 0.0
|
|---|
| 17423 | 3 N py 0.0 3.1 0.0 0.0 0.0 0.0
|
|---|
| 17424 | 3 N dz2 0.0 1.7 0.0 0.0 0.5 0.0
|
|---|
| 17425 | 3 N dxz 0.1 0.0 0.2 0.3 0.0 0.8
|
|---|
| 17426 | 3 N dyz 0.1 0.0 0.4 0.2 0.0 0.8
|
|---|
| 17427 | 3 N dx2y2 0.0 2.0 0.0 0.0 0.8 0.0
|
|---|
| 17428 | 3 N dxy 0.0 0.9 0.0 0.0 1.3 0.0
|
|---|
| 17429 | 3 N f0 0.1 0.0 0.1 0.2 0.0 0.3
|
|---|
| 17430 | 3 N f+1 0.0 0.6 0.0 0.0 0.7 0.0
|
|---|
| 17431 | 3 N f-1 0.0 0.8 0.0 0.0 0.1 0.0
|
|---|
| 17432 | 3 N f+2 0.0 0.0 0.5 0.0 0.0 1.3
|
|---|
| 17433 | 3 N f-2 0.2 0.0 0.2 0.3 0.0 0.6
|
|---|
| 17434 | 3 N f+3 0.0 1.4 0.0 0.0 1.6 0.0
|
|---|
| 17435 | 3 N f-3 0.0 0.0 0.0 0.0 0.6 0.0
|
|---|
| 17436 | 4 H s 0.1 2.9 0.9 0.0 0.6 0.8
|
|---|
| 17437 | 4 H pz 0.0 0.2 0.0 0.8 2.2 1.4
|
|---|
| 17438 | 4 H px 0.1 0.5 0.0 0.0 0.2 0.3
|
|---|
| 17439 | 4 H py 0.0 2.7 0.4 0.0 0.2 0.2
|
|---|
| 17440 | 4 H dz2 0.2 0.2 0.0 0.7 0.0 1.8
|
|---|
| 17441 | 4 H dxz 0.0 0.8 0.1 0.0 0.0 0.1
|
|---|
| 17442 | 4 H dyz 0.9 0.4 0.0 4.1 0.1 11.3
|
|---|
| 17443 | 4 H dx2y2 0.2 0.0 0.5 0.2 0.2 1.0
|
|---|
| 17444 | 4 H dxy 2.2 0.1 0.3 3.6 0.0 9.3
|
|---|
| 17445 | 5 H s 0.1 3.0 0.9 0.0 0.6 0.8
|
|---|
| 17446 | 5 H pz 0.0 0.2 0.0 0.8 2.1 1.4
|
|---|
| 17447 | 5 H px 0.1 0.5 0.0 0.0 0.2 0.3
|
|---|
| 17448 | 5 H py 0.0 2.7 0.4 0.0 0.2 0.2
|
|---|
| 17449 | 5 H dz2 0.2 0.2 0.0 0.7 0.0 1.7
|
|---|
| 17450 | 5 H dxz 0.0 0.9 0.1 0.0 0.0 0.1
|
|---|
| 17451 | 5 H dyz 0.9 0.4 0.0 4.1 0.1 11.3
|
|---|
| 17452 | 5 H dx2y2 0.2 0.0 0.5 0.2 0.2 1.0
|
|---|
| 17453 | 5 H dxy 2.2 0.1 0.3 3.6 0.0 9.3
|
|---|
| 17454 | 6 C s 0.0 0.4 0.0 0.0 0.3 0.0
|
|---|
| 17455 | 6 C pz 0.2 0.0 7.1 1.2 0.0 1.1
|
|---|
| 17456 | 6 C px 0.0 1.2 0.0 0.0 1.0 0.0
|
|---|
| 17457 | 6 C py 0.0 2.3 0.0 0.0 1.1 0.0
|
|---|
| 17458 | 6 C dz2 0.0 7.4 0.0 0.0 6.5 0.0
|
|---|
| 17459 | 6 C dxz 0.9 0.0 7.8 0.6 0.0 2.7
|
|---|
| 17460 | 6 C dyz 0.4 0.0 0.7 0.3 0.0 0.4
|
|---|
| 17461 | 6 C dx2y2 0.0 13.5 0.0 0.0 2.4 0.0
|
|---|
| 17462 | 6 C dxy 0.0 6.3 0.0 0.0 0.1 0.0
|
|---|
| 17463 | 6 C f0 0.3 0.0 0.2 0.3 0.0 0.7
|
|---|
| 17464 | 6 C f+1 0.0 0.4 0.0 0.0 0.1 0.0
|
|---|
| 17465 | 6 C f-1 0.0 0.5 0.0 0.0 0.5 0.0
|
|---|
| 17466 | 6 C f+2 0.1 0.0 3.2 0.1 0.0 0.5
|
|---|
| 17467 | 6 C f-2 0.5 0.0 2.8 0.8 0.0 0.9
|
|---|
| 17468 | 6 C f+3 0.0 0.5 0.0 0.0 0.8 0.0
|
|---|
| 17469 | 6 C f-3 0.0 0.6 0.0 0.0 0.4 0.0
|
|---|
| 17470 | 7 H s 0.0 0.1 0.0 0.0 0.6 0.0
|
|---|
| 17471 | 7 H pz 0.1 0.0 1.8 0.2 0.0 0.7
|
|---|
| 17472 | 7 H px 0.0 0.9 0.0 0.0 2.7 0.0
|
|---|
| 17473 | 7 H py 0.0 1.6 0.0 0.0 0.4 0.0
|
|---|
| 17474 | 7 H dz2 0.0 1.2 0.0 0.0 21.7 0.0
|
|---|
| 17475 | 7 H dxz 13.3 0.0 0.4 15.6 0.0 3.0
|
|---|
| 17476 | 7 H dyz 3.2 0.0 0.4 2.8 0.0 4.9
|
|---|
| 17477 | 7 H dx2y2 0.0 0.3 0.0 0.0 2.1 0.0
|
|---|
| 17478 | 7 H dxy 0.0 4.2 0.0 0.0 3.6 0.0
|
|---|
| 17479 | 8 H s 0.3 0.4 2.6 0.2 0.1 0.2
|
|---|
| 17480 | 8 H pz 0.1 0.5 4.8 0.0 0.7 0.1
|
|---|
| 17481 | 8 H px 0.4 0.0 2.9 0.9 0.7 0.6
|
|---|
| 17482 | 8 H py 0.0 1.0 0.0 0.0 0.1 0.0
|
|---|
| 17483 | 8 H dz2 1.6 0.8 3.7 4.0 0.2 0.1
|
|---|
| 17484 | 8 H dxz 0.0 0.1 11.4 1.8 1.7 1.1
|
|---|
| 17485 | 8 H dyz 0.3 0.7 0.0 0.8 0.1 0.1
|
|---|
| 17486 | 8 H dx2y2 1.0 0.8 6.9 0.0 7.9 0.4
|
|---|
| 17487 | 8 H dxy 4.8 0.1 0.1 9.7 0.1 0.0
|
|---|
| 17488 | 9 H s 0.3 0.4 2.6 0.2 0.1 0.2
|
|---|
| 17489 | 9 H pz 0.1 0.5 4.8 0.0 0.7 0.1
|
|---|
| 17490 | 9 H px 0.4 0.1 2.8 0.9 0.7 0.6
|
|---|
| 17491 | 9 H py 0.0 1.0 0.0 0.0 0.1 0.0
|
|---|
| 17492 | 9 H dz2 1.6 0.9 3.7 4.0 0.2 0.1
|
|---|
| 17493 | 9 H dxz 0.0 0.1 11.4 1.8 1.7 1.1
|
|---|
| 17494 | 9 H dyz 0.3 0.7 0.0 0.7 0.1 0.1
|
|---|
| 17495 | 9 H dx2y2 1.0 0.9 6.9 0.0 7.9 0.4
|
|---|
| 17496 | 9 H dxy 4.8 0.1 0.1 9.7 0.1 0.0
|
|---|
| 17497 |
|
|---|
| 17498 | 234 235 236 237 238 239
|
|---|
| 17499 | 4.20721 4.22259 4.27377 4.28965 4.30482 4.33296
|
|---|
| 17500 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 17501 | -------- -------- -------- -------- -------- --------
|
|---|
| 17502 | 0 S pz 0.0 0.0 0.0 0.0 0.1 1.0
|
|---|
| 17503 | 0 S px 0.1 0.0 0.1 0.1 0.0 0.0
|
|---|
| 17504 | 0 S py 0.5 0.0 0.1 0.2 0.0 0.0
|
|---|
| 17505 | 0 S dxz 0.0 0.0 0.0 0.0 0.1 0.2
|
|---|
| 17506 | 0 S dyz 0.0 0.0 0.0 0.0 0.1 2.5
|
|---|
| 17507 | 0 S dxy 0.5 0.0 0.0 0.1 0.0 0.0
|
|---|
| 17508 | 0 S f0 0.0 0.0 0.0 0.0 0.4 4.2
|
|---|
| 17509 | 0 S f+1 0.1 0.0 0.2 0.1 0.0 0.0
|
|---|
| 17510 | 0 S f-1 0.0 0.0 0.2 0.3 0.0 0.0
|
|---|
| 17511 | 0 S f+2 0.0 0.0 0.0 0.0 0.0 1.6
|
|---|
| 17512 | 0 S f+3 0.0 0.0 1.2 0.9 0.0 0.0
|
|---|
| 17513 | 0 S f-3 0.1 0.0 1.3 1.5 0.0 0.0
|
|---|
| 17514 | 1 H s 0.6 0.0 0.1 0.5 0.0 0.0
|
|---|
| 17515 | 1 H pz 0.0 0.1 0.0 0.0 0.8 3.3
|
|---|
| 17516 | 1 H px 0.3 0.0 0.3 0.1 0.0 0.0
|
|---|
| 17517 | 1 H py 0.3 0.0 0.3 0.4 0.0 0.0
|
|---|
| 17518 | 1 H dz2 16.7 0.0 1.5 2.3 0.0 0.0
|
|---|
| 17519 | 1 H dxz 0.0 0.1 0.0 0.0 7.1 6.0
|
|---|
| 17520 | 1 H dyz 0.0 0.7 0.0 0.0 0.2 2.1
|
|---|
| 17521 | 1 H dx2y2 7.8 0.0 0.4 2.5 0.0 0.0
|
|---|
| 17522 | 1 H dxy 1.2 0.0 20.8 12.5 0.0 0.0
|
|---|
| 17523 | 2 H s 0.0 0.0 0.1 0.4 0.0 0.0
|
|---|
| 17524 | 2 H pz 0.0 0.3 0.0 0.0 0.4 3.5
|
|---|
| 17525 | 2 H px 0.8 0.0 0.3 0.5 0.0 0.0
|
|---|
| 17526 | 2 H py 0.0 0.0 0.7 0.8 0.0 0.0
|
|---|
| 17527 | 2 H dz2 0.7 0.0 0.8 3.7 0.0 0.0
|
|---|
| 17528 | 2 H dxz 0.0 0.0 0.0 0.0 0.1 0.7
|
|---|
| 17529 | 2 H dyz 0.0 0.0 0.0 0.0 1.8 64.9
|
|---|
| 17530 | 2 H dx2y2 0.6 0.0 0.0 1.7 0.0 0.0
|
|---|
| 17531 | 2 H dxy 4.0 0.0 17.0 6.0 0.0 0.0
|
|---|
| 17532 | 3 N s 1.7 0.0 0.1 0.2 0.0 0.0
|
|---|
| 17533 | 3 N pz 0.0 2.3 0.0 0.0 2.5 0.9
|
|---|
| 17534 | 3 N px 11.1 0.0 1.1 0.8 0.0 0.0
|
|---|
| 17535 | 3 N py 1.3 0.0 0.1 0.3 0.0 0.0
|
|---|
| 17536 | 3 N dz2 0.6 0.0 0.9 1.1 0.0 0.0
|
|---|
| 17537 | 3 N dxz 0.0 0.9 0.0 0.0 0.1 0.2
|
|---|
| 17538 | 3 N dyz 0.0 1.7 0.0 0.0 3.7 0.2
|
|---|
| 17539 | 3 N dx2y2 0.4 0.0 0.1 0.3 0.0 0.0
|
|---|
| 17540 | 3 N dxy 1.2 0.0 0.0 0.4 0.0 0.0
|
|---|
| 17541 | 3 N f0 0.0 1.5 0.0 0.0 1.8 0.5
|
|---|
| 17542 | 3 N f+1 0.6 0.0 0.7 0.6 0.0 0.0
|
|---|
| 17543 | 3 N f-1 1.7 0.0 0.3 0.4 0.0 0.0
|
|---|
| 17544 | 3 N f+2 0.0 0.2 0.0 0.0 9.7 0.3
|
|---|
| 17545 | 3 N f+3 1.0 0.0 1.6 0.2 0.0 0.0
|
|---|
| 17546 | 3 N f-3 0.1 0.0 0.3 0.1 0.0 0.0
|
|---|
| 17547 | 4 H s 0.2 0.8 0.3 0.0 0.3 0.0
|
|---|
| 17548 | 4 H pz 5.3 0.4 0.0 0.5 0.6 0.1
|
|---|
| 17549 | 4 H px 0.1 0.7 1.3 0.2 7.2 0.4
|
|---|
| 17550 | 4 H py 0.0 4.4 0.0 0.4 0.4 0.1
|
|---|
| 17551 | 4 H dz2 0.0 1.3 0.0 0.4 7.6 0.1
|
|---|
| 17552 | 4 H dxz 0.2 0.3 0.4 0.4 11.2 0.8
|
|---|
| 17553 | 4 H dyz 0.1 1.1 0.9 0.3 0.5 0.0
|
|---|
| 17554 | 4 H dx2y2 8.8 0.5 0.3 7.5 2.3 1.0
|
|---|
| 17555 | 4 H dxy 0.0 0.3 3.2 2.7 1.6 0.4
|
|---|
| 17556 | 5 H s 0.2 0.8 0.3 0.0 0.3 0.0
|
|---|
| 17557 | 5 H pz 5.3 0.4 0.0 0.5 0.6 0.2
|
|---|
| 17558 | 5 H px 0.1 0.7 1.3 0.2 7.2 0.5
|
|---|
| 17559 | 5 H py 0.0 4.4 0.0 0.4 0.4 0.1
|
|---|
| 17560 | 5 H dz2 0.0 1.3 0.0 0.4 7.6 0.1
|
|---|
| 17561 | 5 H dxz 0.2 0.3 0.4 0.4 11.2 0.8
|
|---|
| 17562 | 5 H dyz 0.1 1.1 0.9 0.3 0.5 0.0
|
|---|
| 17563 | 5 H dx2y2 8.8 0.5 0.3 7.5 2.3 1.0
|
|---|
| 17564 | 5 H dxy 0.0 0.3 3.2 2.7 1.6 0.3
|
|---|
| 17565 | 6 C s 0.6 0.0 1.7 0.2 0.0 0.0
|
|---|
| 17566 | 6 C pz 0.0 2.3 0.0 0.0 0.9 0.1
|
|---|
| 17567 | 6 C px 2.0 0.0 0.8 3.1 0.0 0.0
|
|---|
| 17568 | 6 C py 0.2 0.0 0.2 0.4 0.0 0.0
|
|---|
| 17569 | 6 C dz2 0.4 0.0 1.4 0.4 0.0 0.0
|
|---|
| 17570 | 6 C dxz 0.0 0.4 0.0 0.0 0.3 0.1
|
|---|
| 17571 | 6 C dyz 0.0 18.6 0.0 0.0 0.6 0.1
|
|---|
| 17572 | 6 C dx2y2 1.1 0.0 1.2 0.0 0.0 0.0
|
|---|
| 17573 | 6 C dxy 1.5 0.0 0.6 9.6 0.0 0.0
|
|---|
| 17574 | 6 C f0 0.0 0.2 0.0 0.0 0.6 0.0
|
|---|
| 17575 | 6 C f+1 0.0 0.0 1.5 0.1 0.0 0.0
|
|---|
| 17576 | 6 C f-1 0.3 0.0 0.5 1.2 0.0 0.0
|
|---|
| 17577 | 6 C f+2 0.0 0.4 0.0 0.0 0.5 0.2
|
|---|
| 17578 | 6 C f+3 0.2 0.0 0.6 0.7 0.0 0.0
|
|---|
| 17579 | 6 C f-3 1.7 0.0 3.2 1.2 0.0 0.0
|
|---|
| 17580 | 7 H s 1.1 0.0 1.9 2.2 0.0 0.0
|
|---|
| 17581 | 7 H pz 0.0 0.3 0.0 0.0 0.8 0.0
|
|---|
| 17582 | 7 H px 0.4 0.0 1.3 2.4 0.0 0.0
|
|---|
| 17583 | 7 H py 0.4 0.0 0.9 2.0 0.0 0.0
|
|---|
| 17584 | 7 H dz2 0.2 0.0 0.3 1.0 0.0 0.0
|
|---|
| 17585 | 7 H dxz 0.0 1.3 0.0 0.0 0.1 0.1
|
|---|
| 17586 | 7 H dyz 0.0 7.9 0.0 0.0 1.7 0.3
|
|---|
| 17587 | 7 H dx2y2 0.1 0.0 3.8 2.6 0.0 0.0
|
|---|
| 17588 | 7 H dxy 0.4 0.0 1.2 5.2 0.0 0.0
|
|---|
| 17589 | 8 H s 0.1 0.7 1.1 0.3 0.1 0.1
|
|---|
| 17590 | 8 H pz 0.4 0.6 0.2 1.1 0.0 0.0
|
|---|
| 17591 | 8 H px 0.2 0.1 0.3 0.0 0.0 0.0
|
|---|
| 17592 | 8 H py 0.0 1.3 0.1 0.1 0.0 0.0
|
|---|
| 17593 | 8 H dz2 0.0 0.4 0.1 0.0 0.1 0.0
|
|---|
| 17594 | 8 H dxz 0.7 0.6 0.0 0.0 0.0 0.0
|
|---|
| 17595 | 8 H dyz 0.2 8.8 1.0 0.1 0.3 0.0
|
|---|
| 17596 | 8 H dx2y2 0.2 4.0 0.7 0.1 0.2 0.2
|
|---|
| 17597 | 8 H dxy 1.1 4.0 4.2 0.2 0.4 0.1
|
|---|
| 17598 | 9 H s 0.1 0.7 1.1 0.3 0.1 0.1
|
|---|
| 17599 | 9 H pz 0.4 0.6 0.2 1.0 0.0 0.0
|
|---|
| 17600 | 9 H px 0.2 0.1 0.3 0.0 0.0 0.0
|
|---|
| 17601 | 9 H py 0.0 1.3 0.1 0.1 0.0 0.0
|
|---|
| 17602 | 9 H dz2 0.0 0.3 0.1 0.0 0.1 0.0
|
|---|
| 17603 | 9 H dxz 0.7 0.6 0.0 0.0 0.0 0.0
|
|---|
| 17604 | 9 H dyz 0.2 8.8 1.0 0.1 0.3 0.0
|
|---|
| 17605 | 9 H dx2y2 0.2 4.0 0.7 0.1 0.2 0.1
|
|---|
| 17606 | 9 H dxy 1.1 4.0 4.2 0.2 0.4 0.0
|
|---|
| 17607 |
|
|---|
| 17608 | 240 241 242 243 244 245
|
|---|
| 17609 | 4.33325 4.36214 4.38436 4.42450 4.46064 4.47833
|
|---|
| 17610 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 17611 | -------- -------- -------- -------- -------- --------
|
|---|
| 17612 | 0 S s 0.1 0.0 0.2 0.0 0.2 0.0
|
|---|
| 17613 | 0 S pz 0.0 0.0 0.0 0.7 0.0 1.1
|
|---|
| 17614 | 0 S px 0.1 0.0 0.4 0.0 0.4 0.0
|
|---|
| 17615 | 0 S py 0.1 0.0 0.3 0.0 0.0 0.0
|
|---|
| 17616 | 0 S dz2 0.0 0.0 0.0 0.0 0.2 0.0
|
|---|
| 17617 | 0 S dxz 0.0 1.1 0.0 1.0 0.0 0.2
|
|---|
| 17618 | 0 S dyz 0.0 0.3 0.0 0.3 0.0 0.2
|
|---|
| 17619 | 0 S dx2y2 0.0 0.0 0.1 0.0 0.2 0.0
|
|---|
| 17620 | 0 S dxy 0.1 0.0 0.6 0.0 0.1 0.0
|
|---|
| 17621 | 0 S f0 0.0 0.2 0.0 0.6 0.0 0.1
|
|---|
| 17622 | 0 S f+1 0.0 0.0 0.1 0.0 0.4 0.0
|
|---|
| 17623 | 0 S f+2 0.0 3.2 0.0 1.4 0.0 0.1
|
|---|
| 17624 | 0 S f+3 0.3 0.0 0.8 0.0 0.0 0.0
|
|---|
| 17625 | 0 S f-3 0.1 0.0 0.1 0.0 0.0 0.0
|
|---|
| 17626 | 1 H s 0.1 0.0 0.1 0.0 0.1 0.0
|
|---|
| 17627 | 1 H pz 0.0 2.0 0.0 1.1 0.0 3.9
|
|---|
| 17628 | 1 H px 0.3 0.0 0.4 0.0 5.1 0.0
|
|---|
| 17629 | 1 H py 0.0 0.0 0.7 0.0 1.2 0.0
|
|---|
| 17630 | 1 H dz2 0.1 0.0 0.0 0.0 1.1 0.0
|
|---|
| 17631 | 1 H dxz 0.0 34.6 0.0 23.7 0.0 4.6
|
|---|
| 17632 | 1 H dyz 0.0 0.0 0.0 0.5 0.0 1.0
|
|---|
| 17633 | 1 H dx2y2 0.0 0.0 1.0 0.0 0.1 0.0
|
|---|
| 17634 | 1 H dxy 0.6 0.0 1.4 0.0 0.1 0.0
|
|---|
| 17635 | 2 H pz 0.0 0.7 0.0 13.0 0.0 12.5
|
|---|
| 17636 | 2 H px 0.5 0.0 4.0 0.0 0.6 0.0
|
|---|
| 17637 | 2 H py 0.0 0.0 0.4 0.0 0.5 0.0
|
|---|
| 17638 | 2 H dz2 0.0 0.0 0.0 0.0 0.5 0.0
|
|---|
| 17639 | 2 H dxz 0.0 0.4 0.0 0.0 0.0 0.2
|
|---|
| 17640 | 2 H dyz 0.1 10.0 0.0 4.4 0.0 2.4
|
|---|
| 17641 | 2 H dx2y2 0.0 0.0 0.0 0.0 0.4 0.0
|
|---|
| 17642 | 2 H dxy 3.7 0.0 18.2 0.0 3.0 0.0
|
|---|
| 17643 | 3 N s 1.1 0.0 1.5 0.0 1.9 0.0
|
|---|
| 17644 | 3 N pz 0.0 10.2 0.0 9.0 0.0 0.9
|
|---|
| 17645 | 3 N px 0.3 0.0 4.9 0.0 0.9 0.0
|
|---|
| 17646 | 3 N py 0.2 0.0 0.3 0.0 0.7 0.0
|
|---|
| 17647 | 3 N dz2 0.1 0.0 0.4 0.0 0.3 0.0
|
|---|
| 17648 | 3 N dxz 0.0 1.9 0.0 1.7 0.0 0.4
|
|---|
| 17649 | 3 N dyz 0.0 0.1 0.0 0.3 0.0 0.0
|
|---|
| 17650 | 3 N dx2y2 0.5 0.0 1.1 0.0 0.2 0.0
|
|---|
| 17651 | 3 N dxy 0.8 0.0 0.5 0.0 0.2 0.0
|
|---|
| 17652 | 3 N f0 0.0 0.1 0.0 0.3 0.0 14.4
|
|---|
| 17653 | 3 N f+1 0.2 0.0 3.1 0.0 1.8 0.0
|
|---|
| 17654 | 3 N f-1 0.2 0.0 0.1 0.0 7.5 0.0
|
|---|
| 17655 | 3 N f+2 0.0 0.0 0.0 0.9 0.0 0.2
|
|---|
| 17656 | 3 N f-2 0.0 0.2 0.0 0.5 0.0 2.7
|
|---|
| 17657 | 3 N f+3 0.5 0.0 0.5 0.0 2.2 0.0
|
|---|
| 17658 | 3 N f-3 1.2 0.0 0.1 0.0 2.4 0.0
|
|---|
| 17659 | 4 H s 0.4 0.2 0.7 0.0 0.2 0.1
|
|---|
| 17660 | 4 H pz 0.5 2.9 3.6 4.5 7.7 1.9
|
|---|
| 17661 | 4 H px 0.0 5.2 0.1 1.8 0.0 5.7
|
|---|
| 17662 | 4 H py 0.3 0.0 0.1 0.5 2.3 0.8
|
|---|
| 17663 | 4 H dz2 0.0 0.1 0.1 0.2 1.8 0.2
|
|---|
| 17664 | 4 H dxz 0.0 0.3 0.1 0.0 0.5 1.3
|
|---|
| 17665 | 4 H dyz 0.3 0.7 0.3 0.4 0.9 0.4
|
|---|
| 17666 | 4 H dx2y2 0.1 0.1 1.3 2.0 1.4 3.4
|
|---|
| 17667 | 4 H dxy 4.1 0.1 1.2 1.6 2.3 0.8
|
|---|
| 17668 | 5 H s 0.4 0.2 0.7 0.0 0.2 0.1
|
|---|
| 17669 | 5 H pz 0.4 2.9 3.7 4.4 7.7 1.9
|
|---|
| 17670 | 5 H px 0.0 5.2 0.2 1.8 0.0 5.7
|
|---|
| 17671 | 5 H py 0.3 0.0 0.1 0.5 2.3 0.8
|
|---|
| 17672 | 5 H dz2 0.0 0.1 0.1 0.2 1.8 0.2
|
|---|
| 17673 | 5 H dxz 0.0 0.3 0.1 0.0 0.5 1.3
|
|---|
| 17674 | 5 H dyz 0.3 0.7 0.3 0.4 0.9 0.4
|
|---|
| 17675 | 5 H dx2y2 0.0 0.1 1.3 2.0 1.4 3.4
|
|---|
| 17676 | 5 H dxy 4.2 0.1 1.3 1.6 2.3 0.8
|
|---|
| 17677 | 6 C s 10.3 0.0 0.2 0.0 0.0 0.0
|
|---|
| 17678 | 6 C pz 0.0 0.5 0.0 0.9 0.0 0.2
|
|---|
| 17679 | 6 C px 0.3 0.0 0.2 0.0 0.7 0.0
|
|---|
| 17680 | 6 C py 0.5 0.0 0.8 0.0 1.3 0.0
|
|---|
| 17681 | 6 C dz2 0.6 0.0 0.4 0.0 0.2 0.0
|
|---|
| 17682 | 6 C dxz 0.0 1.2 0.0 0.9 0.0 0.1
|
|---|
| 17683 | 6 C dyz 0.0 0.2 0.0 0.5 0.0 0.7
|
|---|
| 17684 | 6 C dx2y2 0.8 0.0 3.8 0.0 2.7 0.0
|
|---|
| 17685 | 6 C dxy 0.2 0.0 3.6 0.0 0.2 0.0
|
|---|
| 17686 | 6 C f0 0.0 0.3 0.0 0.2 0.0 0.2
|
|---|
| 17687 | 6 C f+1 14.8 0.0 0.2 0.0 0.1 0.0
|
|---|
| 17688 | 6 C f-1 1.0 0.0 0.1 0.0 0.1 0.0
|
|---|
| 17689 | 6 C f+2 0.0 1.7 0.0 1.5 0.0 3.1
|
|---|
| 17690 | 6 C f-2 0.0 0.5 0.0 0.8 0.0 0.8
|
|---|
| 17691 | 6 C f+3 1.3 0.0 0.2 0.0 1.0 0.0
|
|---|
| 17692 | 6 C f-3 1.3 0.0 0.2 0.0 0.0 0.0
|
|---|
| 17693 | 7 H s 3.8 0.0 0.3 0.0 0.0 0.0
|
|---|
| 17694 | 7 H pz 0.0 0.0 0.0 0.6 0.0 0.1
|
|---|
| 17695 | 7 H px 0.4 0.0 0.1 0.0 6.7 0.0
|
|---|
| 17696 | 7 H py 0.8 0.0 1.9 0.0 2.1 0.0
|
|---|
| 17697 | 7 H dz2 2.6 0.0 0.0 0.0 1.6 0.0
|
|---|
| 17698 | 7 H dxz 0.0 1.0 0.0 0.0 0.0 0.1
|
|---|
| 17699 | 7 H dyz 0.0 3.8 0.0 5.0 0.0 12.3
|
|---|
| 17700 | 7 H dx2y2 0.1 0.0 0.2 0.0 1.1 0.0
|
|---|
| 17701 | 7 H dxy 0.5 0.0 0.3 0.0 0.6 0.0
|
|---|
| 17702 | 8 H s 7.0 0.4 0.2 0.3 0.1 0.3
|
|---|
| 17703 | 8 H pz 1.6 0.3 0.2 0.2 1.3 0.4
|
|---|
| 17704 | 8 H px 0.9 0.4 0.1 0.2 0.3 0.2
|
|---|
| 17705 | 8 H py 1.4 0.0 0.0 0.0 2.1 0.2
|
|---|
| 17706 | 8 H dz2 2.8 0.3 0.3 0.9 0.0 1.1
|
|---|
| 17707 | 8 H dxz 3.3 0.1 0.1 0.0 0.2 0.6
|
|---|
| 17708 | 8 H dyz 0.9 0.0 0.5 0.3 1.7 0.4
|
|---|
| 17709 | 8 H dx2y2 0.6 1.8 4.9 1.5 1.5 0.3
|
|---|
| 17710 | 8 H dxy 0.4 0.0 9.1 0.7 0.2 0.6
|
|---|
| 17711 | 9 H s 7.0 0.4 0.2 0.3 0.1 0.3
|
|---|
| 17712 | 9 H pz 1.7 0.3 0.2 0.2 1.3 0.4
|
|---|
| 17713 | 9 H px 0.9 0.4 0.1 0.2 0.3 0.2
|
|---|
| 17714 | 9 H py 1.4 0.0 0.0 0.0 2.1 0.2
|
|---|
| 17715 | 9 H dz2 2.8 0.3 0.4 0.9 0.0 1.1
|
|---|
| 17716 | 9 H dxz 3.4 0.1 0.1 0.0 0.2 0.6
|
|---|
| 17717 | 9 H dyz 0.9 0.0 0.5 0.3 1.7 0.4
|
|---|
| 17718 | 9 H dx2y2 0.7 1.7 4.9 1.5 1.5 0.3
|
|---|
| 17719 | 9 H dxy 0.5 0.0 9.1 0.7 0.2 0.6
|
|---|
| 17720 |
|
|---|
| 17721 | 246 247 248 249 250 251
|
|---|
| 17722 | 4.50696 4.52948 4.57439 4.57528 4.59755 4.62725
|
|---|
| 17723 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 17724 | -------- -------- -------- -------- -------- --------
|
|---|
| 17725 | 0 S s 0.0 0.0 0.3 0.0 0.8 0.0
|
|---|
| 17726 | 0 S pz 1.0 0.0 0.0 0.1 0.0 0.9
|
|---|
| 17727 | 0 S px 0.0 0.8 0.1 0.0 0.5 0.0
|
|---|
| 17728 | 0 S py 0.0 0.1 0.1 0.0 0.1 0.0
|
|---|
| 17729 | 0 S dz2 0.0 0.0 0.0 0.0 0.3 0.0
|
|---|
| 17730 | 0 S dxz 0.1 0.0 0.0 0.8 0.0 0.6
|
|---|
| 17731 | 0 S dyz 0.4 0.0 0.0 0.2 0.0 0.1
|
|---|
| 17732 | 0 S dx2y2 0.0 0.2 0.2 0.0 0.6 0.0
|
|---|
| 17733 | 0 S dxy 0.0 0.9 0.1 0.0 0.3 0.0
|
|---|
| 17734 | 0 S f0 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 17735 | 0 S f+1 0.0 0.2 0.1 0.0 0.1 0.0
|
|---|
| 17736 | 0 S f-1 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 17737 | 0 S f+2 0.3 0.0 0.0 1.4 0.0 0.3
|
|---|
| 17738 | 0 S f+3 0.0 1.9 0.0 0.0 0.4 0.0
|
|---|
| 17739 | 1 H s 0.0 0.7 0.5 0.0 0.3 0.0
|
|---|
| 17740 | 1 H pz 10.1 0.0 0.0 56.1 0.0 14.0
|
|---|
| 17741 | 1 H px 0.0 0.7 2.6 0.0 6.1 0.0
|
|---|
| 17742 | 1 H py 0.0 8.9 7.1 0.0 13.7 0.0
|
|---|
| 17743 | 1 H dz2 0.0 1.0 0.1 0.0 1.3 0.0
|
|---|
| 17744 | 1 H dxz 4.0 0.0 0.0 0.7 0.0 1.6
|
|---|
| 17745 | 1 H dyz 0.8 0.0 0.0 0.0 0.0 0.0
|
|---|
| 17746 | 1 H dx2y2 0.0 1.6 0.2 0.0 1.9 0.0
|
|---|
| 17747 | 1 H dxy 0.0 0.7 0.5 0.0 0.0 0.0
|
|---|
| 17748 | 2 H s 0.0 0.1 0.1 0.0 0.0 0.0
|
|---|
| 17749 | 2 H pz 49.2 0.0 0.0 11.7 0.0 5.1
|
|---|
| 17750 | 2 H px 0.0 48.7 5.2 0.0 2.7 0.0
|
|---|
| 17751 | 2 H py 0.0 1.5 1.3 0.0 0.1 0.0
|
|---|
| 17752 | 2 H dz2 0.0 0.2 0.0 0.0 0.3 0.0
|
|---|
| 17753 | 2 H dxz 0.4 0.0 0.0 0.2 0.0 0.1
|
|---|
| 17754 | 2 H dyz 0.6 0.0 0.0 0.8 0.0 0.5
|
|---|
| 17755 | 2 H dx2y2 0.0 0.2 0.4 0.0 0.4 0.0
|
|---|
| 17756 | 2 H dxy 0.0 3.4 0.3 0.0 0.0 0.0
|
|---|
| 17757 | 3 N s 0.0 0.3 0.6 0.0 0.3 0.0
|
|---|
| 17758 | 3 N pz 2.0 0.0 0.0 0.9 0.0 4.9
|
|---|
| 17759 | 3 N px 0.0 0.3 2.2 0.0 2.3 0.0
|
|---|
| 17760 | 3 N py 0.0 0.2 0.3 0.0 0.2 0.0
|
|---|
| 17761 | 3 N dz2 0.0 0.3 0.7 0.0 0.6 0.0
|
|---|
| 17762 | 3 N dxz 1.4 0.0 0.0 0.6 0.0 1.3
|
|---|
| 17763 | 3 N dyz 0.2 0.0 0.0 0.3 0.0 0.5
|
|---|
| 17764 | 3 N dx2y2 0.0 0.1 2.3 0.0 2.4 0.0
|
|---|
| 17765 | 3 N dxy 0.0 0.2 0.2 0.0 0.3 0.0
|
|---|
| 17766 | 3 N f0 5.2 0.0 0.0 0.5 0.0 0.9
|
|---|
| 17767 | 3 N f+1 0.0 0.2 1.5 0.0 0.2 0.0
|
|---|
| 17768 | 3 N f-1 0.0 3.5 1.7 0.0 2.8 0.0
|
|---|
| 17769 | 3 N f+2 0.1 0.0 0.0 0.9 0.0 7.9
|
|---|
| 17770 | 3 N f-2 0.8 0.0 0.0 1.2 0.0 2.8
|
|---|
| 17771 | 3 N f+3 0.0 0.6 0.1 0.0 2.4 0.0
|
|---|
| 17772 | 3 N f-3 0.0 0.0 0.1 0.0 0.3 0.0
|
|---|
| 17773 | 4 H s 0.3 0.1 0.4 0.1 0.2 0.0
|
|---|
| 17774 | 4 H pz 0.3 0.0 0.3 0.8 2.9 3.2
|
|---|
| 17775 | 4 H px 2.8 3.2 8.4 1.5 8.3 1.0
|
|---|
| 17776 | 4 H py 0.9 1.7 1.6 3.2 0.8 7.9
|
|---|
| 17777 | 4 H dz2 0.0 0.0 0.4 0.4 0.3 0.1
|
|---|
| 17778 | 4 H dxz 1.0 0.0 1.3 2.6 0.7 1.2
|
|---|
| 17779 | 4 H dyz 0.3 0.0 0.5 0.1 1.3 0.3
|
|---|
| 17780 | 4 H dx2y2 3.3 0.0 0.1 0.1 5.3 0.4
|
|---|
| 17781 | 4 H dxy 0.9 0.2 0.0 0.0 0.3 1.0
|
|---|
| 17782 | 5 H s 0.3 0.1 0.4 0.1 0.2 0.0
|
|---|
| 17783 | 5 H pz 0.3 0.0 0.3 0.8 3.0 3.3
|
|---|
| 17784 | 5 H px 2.8 3.2 8.7 1.3 8.3 1.0
|
|---|
| 17785 | 5 H py 0.9 1.7 1.7 3.0 0.9 7.8
|
|---|
| 17786 | 5 H dz2 0.0 0.0 0.5 0.4 0.2 0.1
|
|---|
| 17787 | 5 H dxz 1.0 0.0 1.4 2.5 0.7 1.2
|
|---|
| 17788 | 5 H dyz 0.3 0.0 0.5 0.0 1.3 0.3
|
|---|
| 17789 | 5 H dx2y2 3.3 0.0 0.1 0.1 5.3 0.4
|
|---|
| 17790 | 5 H dxy 0.9 0.2 0.0 0.0 0.3 1.0
|
|---|
| 17791 | 6 C s 0.0 0.3 0.1 0.0 0.1 0.0
|
|---|
| 17792 | 6 C pz 0.1 0.0 0.0 0.3 0.0 0.9
|
|---|
| 17793 | 6 C px 0.0 0.3 0.5 0.0 0.3 0.0
|
|---|
| 17794 | 6 C py 0.0 0.1 0.2 0.0 0.1 0.0
|
|---|
| 17795 | 6 C dz2 0.0 0.5 4.4 0.0 0.2 0.0
|
|---|
| 17796 | 6 C dxz 0.0 0.0 0.0 0.1 0.0 0.7
|
|---|
| 17797 | 6 C dyz 0.2 0.0 0.0 0.2 0.0 0.4
|
|---|
| 17798 | 6 C dx2y2 0.0 0.2 0.6 0.0 4.6 0.0
|
|---|
| 17799 | 6 C dxy 0.0 0.1 1.5 0.0 0.3 0.0
|
|---|
| 17800 | 6 C f0 0.0 0.0 0.0 0.0 0.0 1.0
|
|---|
| 17801 | 6 C f+1 0.0 0.6 1.1 0.0 0.1 0.0
|
|---|
| 17802 | 6 C f-1 0.0 0.9 0.3 0.0 0.0 0.0
|
|---|
| 17803 | 6 C f+2 0.3 0.0 0.0 0.3 0.0 1.2
|
|---|
| 17804 | 6 C f-2 0.2 0.0 0.0 0.2 0.0 0.8
|
|---|
| 17805 | 6 C f+3 0.0 0.3 0.8 0.0 0.1 0.0
|
|---|
| 17806 | 6 C f-3 0.0 0.5 3.4 0.0 0.6 0.0
|
|---|
| 17807 | 7 H s 0.0 0.3 0.5 0.0 0.3 0.0
|
|---|
| 17808 | 7 H pz 0.0 0.0 0.0 0.3 0.0 4.5
|
|---|
| 17809 | 7 H px 0.0 0.0 0.0 0.0 3.1 0.0
|
|---|
| 17810 | 7 H py 0.0 1.0 3.3 0.0 0.4 0.0
|
|---|
| 17811 | 7 H dz2 0.0 0.3 7.6 0.0 0.9 0.0
|
|---|
| 17812 | 7 H dxz 0.0 0.0 0.0 0.1 0.0 1.5
|
|---|
| 17813 | 7 H dyz 1.6 0.0 0.0 2.2 0.0 5.2
|
|---|
| 17814 | 7 H dx2y2 0.0 0.5 0.5 0.0 0.2 0.0
|
|---|
| 17815 | 7 H dxy 0.0 0.0 5.3 0.0 0.0 0.0
|
|---|
| 17816 | 8 H s 0.1 0.1 0.2 0.1 0.1 0.2
|
|---|
| 17817 | 8 H pz 0.0 0.0 0.4 0.0 0.0 0.0
|
|---|
| 17818 | 8 H px 0.1 0.1 0.5 0.1 1.2 0.1
|
|---|
| 17819 | 8 H py 0.2 0.1 1.0 0.1 0.0 0.1
|
|---|
| 17820 | 8 H dz2 0.0 0.0 0.2 0.1 0.2 1.3
|
|---|
| 17821 | 8 H dxz 0.0 0.7 1.8 0.0 0.3 0.0
|
|---|
| 17822 | 8 H dyz 0.1 0.5 0.1 0.1 1.4 0.1
|
|---|
| 17823 | 8 H dx2y2 0.1 0.6 2.8 0.2 0.0 2.5
|
|---|
| 17824 | 8 H dxy 0.0 0.7 0.2 1.0 0.1 1.6
|
|---|
| 17825 | 9 H s 0.1 0.1 0.2 0.1 0.1 0.2
|
|---|
| 17826 | 9 H pz 0.0 0.0 0.4 0.0 0.0 0.0
|
|---|
| 17827 | 9 H px 0.1 0.1 0.5 0.1 1.2 0.1
|
|---|
| 17828 | 9 H py 0.2 0.1 1.0 0.1 0.0 0.1
|
|---|
| 17829 | 9 H dz2 0.0 0.0 0.2 0.1 0.2 1.3
|
|---|
| 17830 | 9 H dxz 0.0 0.7 1.8 0.0 0.3 0.0
|
|---|
| 17831 | 9 H dyz 0.1 0.5 0.2 0.1 1.4 0.1
|
|---|
| 17832 | 9 H dx2y2 0.1 0.6 2.7 0.2 0.0 2.5
|
|---|
| 17833 | 9 H dxy 0.0 0.7 0.2 1.0 0.1 1.6
|
|---|
| 17834 |
|
|---|
| 17835 | 252 253 254 255 256 257
|
|---|
| 17836 | 4.63087 4.67418 4.72339 4.72729 4.75278 4.79152
|
|---|
| 17837 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 17838 | -------- -------- -------- -------- -------- --------
|
|---|
| 17839 | 0 S s 0.1 0.1 0.0 0.3 0.2 0.7
|
|---|
| 17840 | 0 S pz 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 17841 | 0 S px 0.2 0.1 0.0 0.0 0.2 0.1
|
|---|
| 17842 | 0 S py 0.3 0.3 0.0 1.1 0.2 0.1
|
|---|
| 17843 | 0 S dz2 0.1 0.9 0.0 0.6 0.1 0.0
|
|---|
| 17844 | 0 S dx2y2 1.1 1.4 0.0 0.4 0.5 0.0
|
|---|
| 17845 | 0 S dxy 0.1 0.1 0.0 0.3 0.1 0.0
|
|---|
| 17846 | 0 S f+1 0.1 0.0 0.0 0.1 0.0 0.0
|
|---|
| 17847 | 0 S f-1 0.4 0.6 0.0 0.2 0.0 0.0
|
|---|
| 17848 | 0 S f+3 0.1 0.1 0.0 0.0 0.0 0.0
|
|---|
| 17849 | 0 S f-3 0.4 1.3 0.0 0.3 0.5 0.0
|
|---|
| 17850 | 1 H s 0.1 0.0 0.0 0.4 0.1 0.5
|
|---|
| 17851 | 1 H pz 0.0 0.0 0.6 0.0 0.0 0.0
|
|---|
| 17852 | 1 H px 1.5 2.1 0.0 1.7 0.3 0.1
|
|---|
| 17853 | 1 H py 19.9 0.1 0.0 7.5 6.4 1.1
|
|---|
| 17854 | 1 H dz2 0.1 0.6 0.0 1.1 0.0 0.3
|
|---|
| 17855 | 1 H dxz 0.0 0.0 0.4 0.0 0.0 0.0
|
|---|
| 17856 | 1 H dyz 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 17857 | 1 H dx2y2 0.1 0.2 0.0 0.1 0.0 0.6
|
|---|
| 17858 | 1 H dxy 0.8 0.4 0.0 0.7 0.0 0.2
|
|---|
| 17859 | 2 H s 0.7 1.8 0.0 0.5 0.2 0.1
|
|---|
| 17860 | 2 H pz 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 17861 | 2 H px 13.3 2.0 0.0 2.5 1.3 0.2
|
|---|
| 17862 | 2 H py 17.1 34.8 0.0 9.9 4.1 0.0
|
|---|
| 17863 | 2 H dz2 0.5 1.7 0.0 0.9 0.3 0.1
|
|---|
| 17864 | 2 H dx2y2 0.5 0.7 0.0 1.0 1.0 0.6
|
|---|
| 17865 | 2 H dxy 0.1 1.2 0.0 1.0 0.0 0.0
|
|---|
| 17866 | 3 N s 0.1 1.5 0.0 0.4 0.6 0.7
|
|---|
| 17867 | 3 N pz 0.0 0.0 3.1 0.0 0.0 0.0
|
|---|
| 17868 | 3 N px 0.2 0.7 0.0 0.4 0.3 2.2
|
|---|
| 17869 | 3 N py 0.3 0.7 0.0 0.3 0.8 0.4
|
|---|
| 17870 | 3 N dz2 0.7 0.5 0.0 1.6 0.0 0.8
|
|---|
| 17871 | 3 N dxz 0.0 0.0 3.4 0.0 0.0 0.0
|
|---|
| 17872 | 3 N dyz 0.0 0.0 2.7 0.0 0.0 0.0
|
|---|
| 17873 | 3 N dx2y2 0.2 0.5 0.0 0.8 0.8 0.9
|
|---|
| 17874 | 3 N dxy 0.3 0.1 0.0 0.2 1.9 1.2
|
|---|
| 17875 | 3 N f+1 0.2 2.2 0.0 5.3 1.7 5.2
|
|---|
| 17876 | 3 N f-1 1.6 2.5 0.0 3.0 1.6 1.2
|
|---|
| 17877 | 3 N f+2 0.0 0.0 0.4 0.0 0.0 0.0
|
|---|
| 17878 | 3 N f-2 0.0 0.0 7.1 0.0 0.0 0.0
|
|---|
| 17879 | 3 N f+3 0.0 0.1 0.0 0.4 0.9 0.0
|
|---|
| 17880 | 3 N f-3 0.3 2.4 0.0 0.9 4.9 0.1
|
|---|
| 17881 | 4 H s 0.2 0.0 0.5 0.1 0.1 0.0
|
|---|
| 17882 | 4 H pz 0.6 1.1 3.0 0.7 0.0 1.3
|
|---|
| 17883 | 4 H px 0.5 2.3 1.9 0.4 0.8 2.3
|
|---|
| 17884 | 4 H py 1.2 2.2 10.8 0.7 3.0 0.2
|
|---|
| 17885 | 4 H dz2 0.2 0.5 0.5 1.0 0.2 0.2
|
|---|
| 17886 | 4 H dxz 0.0 0.4 1.1 2.1 0.1 1.8
|
|---|
| 17887 | 4 H dyz 0.0 0.3 0.7 0.5 7.0 2.4
|
|---|
| 17888 | 4 H dx2y2 0.1 0.0 0.3 1.1 0.2 0.1
|
|---|
| 17889 | 4 H dxy 0.1 1.1 0.6 7.1 4.6 0.1
|
|---|
| 17890 | 5 H s 0.2 0.0 0.5 0.1 0.1 0.0
|
|---|
| 17891 | 5 H pz 0.6 1.1 3.0 0.7 0.0 1.3
|
|---|
| 17892 | 5 H px 0.5 2.3 1.9 0.4 0.8 2.3
|
|---|
| 17893 | 5 H py 1.2 2.3 10.8 0.6 3.0 0.2
|
|---|
| 17894 | 5 H dz2 0.2 0.5 0.5 1.0 0.2 0.2
|
|---|
| 17895 | 5 H dxz 0.0 0.4 1.0 2.1 0.1 1.8
|
|---|
| 17896 | 5 H dyz 0.0 0.3 0.7 0.5 7.0 2.4
|
|---|
| 17897 | 5 H dx2y2 0.1 0.0 0.3 1.1 0.2 0.1
|
|---|
| 17898 | 5 H dxy 0.1 1.1 0.6 7.1 4.6 0.1
|
|---|
| 17899 | 6 C s 0.2 0.2 0.0 0.2 0.8 0.1
|
|---|
| 17900 | 6 C pz 0.0 0.0 1.0 0.0 0.0 0.0
|
|---|
| 17901 | 6 C px 0.0 0.3 0.0 0.5 1.5 1.6
|
|---|
| 17902 | 6 C py 1.6 2.5 0.0 0.7 0.2 0.0
|
|---|
| 17903 | 6 C dz2 1.1 0.1 0.0 1.1 3.8 4.1
|
|---|
| 17904 | 6 C dxz 0.0 0.0 3.2 0.0 0.0 0.0
|
|---|
| 17905 | 6 C dyz 0.0 0.0 1.6 0.0 0.0 0.0
|
|---|
| 17906 | 6 C dx2y2 0.3 0.1 0.0 0.5 0.0 2.6
|
|---|
| 17907 | 6 C dxy 1.3 0.8 0.0 0.5 0.9 0.3
|
|---|
| 17908 | 6 C f0 0.0 0.0 1.1 0.0 0.0 0.0
|
|---|
| 17909 | 6 C f+1 1.0 0.2 0.0 0.9 1.9 0.1
|
|---|
| 17910 | 6 C f-1 2.4 2.4 0.0 1.0 0.7 0.6
|
|---|
| 17911 | 6 C f+2 0.0 0.0 3.0 0.0 0.0 0.0
|
|---|
| 17912 | 6 C f-2 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 17913 | 6 C f+3 0.8 0.5 0.0 0.2 0.1 0.9
|
|---|
| 17914 | 6 C f-3 0.4 0.2 0.0 2.0 0.8 0.1
|
|---|
| 17915 | 7 H s 0.1 0.6 0.0 0.4 0.6 0.3
|
|---|
| 17916 | 7 H pz 0.0 0.0 5.2 0.0 0.0 0.0
|
|---|
| 17917 | 7 H px 0.1 0.3 0.0 0.1 0.3 0.1
|
|---|
| 17918 | 7 H py 0.0 0.8 0.0 1.4 2.4 3.2
|
|---|
| 17919 | 7 H dz2 3.9 0.5 0.0 0.3 0.4 0.3
|
|---|
| 17920 | 7 H dyz 0.0 0.0 1.2 0.0 0.0 0.0
|
|---|
| 17921 | 7 H dx2y2 0.1 0.0 0.0 0.1 0.2 0.4
|
|---|
| 17922 | 7 H dxy 2.8 0.3 0.0 0.2 2.4 0.2
|
|---|
| 17923 | 8 H s 0.1 0.0 0.3 0.0 0.4 0.3
|
|---|
| 17924 | 8 H pz 0.0 0.6 0.6 0.0 5.1 9.7
|
|---|
| 17925 | 8 H px 0.3 0.2 0.1 0.9 2.7 10.7
|
|---|
| 17926 | 8 H py 0.3 0.2 8.8 1.2 0.4 3.4
|
|---|
| 17927 | 8 H dz2 0.0 0.1 0.2 0.0 0.0 0.1
|
|---|
| 17928 | 8 H dxz 1.4 0.2 0.1 0.1 0.2 0.3
|
|---|
| 17929 | 8 H dyz 3.9 3.7 0.6 3.0 1.2 0.5
|
|---|
| 17930 | 8 H dx2y2 2.3 0.3 2.0 1.4 0.1 0.4
|
|---|
| 17931 | 8 H dxy 0.1 0.9 0.3 2.7 0.6 0.1
|
|---|
| 17932 | 9 H s 0.1 0.0 0.3 0.0 0.4 0.3
|
|---|
| 17933 | 9 H pz 0.0 0.6 0.6 0.0 5.1 9.7
|
|---|
| 17934 | 9 H px 0.3 0.2 0.1 0.9 2.7 10.7
|
|---|
| 17935 | 9 H py 0.3 0.2 8.7 1.3 0.4 3.4
|
|---|
| 17936 | 9 H dz2 0.0 0.1 0.2 0.0 0.0 0.1
|
|---|
| 17937 | 9 H dxz 1.4 0.2 0.1 0.1 0.2 0.3
|
|---|
| 17938 | 9 H dyz 3.9 3.7 0.6 3.0 1.2 0.5
|
|---|
| 17939 | 9 H dx2y2 2.3 0.3 2.0 1.4 0.1 0.4
|
|---|
| 17940 | 9 H dxy 0.1 0.9 0.3 2.7 0.6 0.1
|
|---|
| 17941 |
|
|---|
| 17942 | 258 259 260 261 262 263
|
|---|
| 17943 | 4.79638 4.82754 4.89023 4.90535 4.93390 4.96191
|
|---|
| 17944 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 17945 | -------- -------- -------- -------- -------- --------
|
|---|
| 17946 | 0 S s 0.0 0.2 0.2 0.0 0.7 0.1
|
|---|
| 17947 | 0 S px 0.0 0.2 0.3 0.0 0.7 0.1
|
|---|
| 17948 | 0 S py 0.0 0.7 0.1 0.0 0.4 0.2
|
|---|
| 17949 | 0 S dz2 0.0 0.1 0.4 0.0 0.0 0.2
|
|---|
| 17950 | 0 S dxz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 17951 | 0 S dx2y2 0.0 0.3 0.6 0.0 2.1 1.5
|
|---|
| 17952 | 0 S dxy 0.0 0.2 2.5 0.0 1.1 0.4
|
|---|
| 17953 | 0 S f+1 0.0 0.0 0.0 0.0 0.2 0.1
|
|---|
| 17954 | 0 S f+3 0.0 0.5 2.4 0.0 0.1 1.0
|
|---|
| 17955 | 0 S f-3 0.0 0.4 1.2 0.0 1.2 0.0
|
|---|
| 17956 | 1 H s 0.0 0.2 0.2 0.0 0.9 0.5
|
|---|
| 17957 | 1 H pz 0.0 0.0 0.0 1.1 0.0 0.0
|
|---|
| 17958 | 1 H px 0.0 1.4 4.2 0.0 12.1 9.7
|
|---|
| 17959 | 1 H py 0.0 9.3 1.4 0.0 0.4 5.5
|
|---|
| 17960 | 1 H dz2 0.0 0.1 0.3 0.0 0.9 0.1
|
|---|
| 17961 | 1 H dxz 0.1 0.0 0.0 1.3 0.0 0.0
|
|---|
| 17962 | 1 H dx2y2 0.0 0.5 11.7 0.0 0.4 3.5
|
|---|
| 17963 | 1 H dxy 0.0 1.0 17.6 0.0 9.1 2.1
|
|---|
| 17964 | 2 H s 0.0 0.2 0.1 0.0 0.5 0.1
|
|---|
| 17965 | 2 H pz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 17966 | 2 H px 0.0 0.4 2.9 0.0 7.3 0.2
|
|---|
| 17967 | 2 H py 0.0 1.6 0.1 0.0 1.0 0.3
|
|---|
| 17968 | 2 H dx2y2 0.0 1.5 1.6 0.0 7.8 0.1
|
|---|
| 17969 | 2 H dxy 0.0 1.1 10.0 0.0 2.5 1.4
|
|---|
| 17970 | 3 N s 0.0 3.5 1.4 0.0 0.7 1.0
|
|---|
| 17971 | 3 N pz 4.2 0.0 0.0 1.6 0.0 0.0
|
|---|
| 17972 | 3 N px 0.0 5.9 0.5 0.0 1.0 1.8
|
|---|
| 17973 | 3 N py 0.0 0.4 1.3 0.0 1.2 2.0
|
|---|
| 17974 | 3 N dz2 0.0 0.3 0.2 0.0 0.3 2.1
|
|---|
| 17975 | 3 N dxz 1.4 0.0 0.0 6.2 0.0 0.0
|
|---|
| 17976 | 3 N dyz 0.3 0.0 0.0 0.6 0.0 0.0
|
|---|
| 17977 | 3 N dx2y2 0.0 1.3 0.1 0.0 1.7 1.9
|
|---|
| 17978 | 3 N dxy 0.0 2.4 0.5 0.0 0.8 2.6
|
|---|
| 17979 | 3 N f0 1.0 0.0 0.0 0.6 0.0 0.0
|
|---|
| 17980 | 3 N f+1 0.0 4.5 1.8 0.0 4.2 0.8
|
|---|
| 17981 | 3 N f-1 0.0 0.5 0.9 0.0 0.2 1.8
|
|---|
| 17982 | 3 N f+2 0.9 0.0 0.0 7.4 0.0 0.0
|
|---|
| 17983 | 3 N f-2 1.0 0.0 0.0 0.4 0.0 0.0
|
|---|
| 17984 | 3 N f+3 0.0 0.6 1.0 0.0 0.6 0.2
|
|---|
| 17985 | 3 N f-3 0.0 0.0 0.4 0.0 0.3 0.8
|
|---|
| 17986 | 4 H s 0.3 0.3 0.2 0.4 0.2 0.4
|
|---|
| 17987 | 4 H pz 2.4 0.3 1.8 0.0 1.8 0.5
|
|---|
| 17988 | 4 H px 0.1 0.1 0.1 5.4 0.4 2.2
|
|---|
| 17989 | 4 H py 1.3 2.4 1.2 0.4 0.2 4.9
|
|---|
| 17990 | 4 H dz2 0.5 2.3 0.1 0.3 0.2 0.7
|
|---|
| 17991 | 4 H dxz 0.0 0.0 0.1 3.6 1.3 4.1
|
|---|
| 17992 | 4 H dyz 1.7 1.9 2.2 0.1 1.0 3.5
|
|---|
| 17993 | 4 H dx2y2 0.0 1.1 0.0 7.9 0.6 0.3
|
|---|
| 17994 | 4 H dxy 0.1 0.2 0.0 0.6 0.1 0.1
|
|---|
| 17995 | 5 H s 0.3 0.3 0.2 0.4 0.2 0.4
|
|---|
| 17996 | 5 H pz 2.4 0.3 1.8 0.0 1.8 0.5
|
|---|
| 17997 | 5 H px 0.1 0.1 0.1 5.4 0.4 2.2
|
|---|
| 17998 | 5 H py 1.3 2.4 1.2 0.4 0.2 4.9
|
|---|
| 17999 | 5 H dz2 0.5 2.3 0.1 0.3 0.1 0.7
|
|---|
| 18000 | 5 H dxz 0.0 0.0 0.1 3.6 1.3 4.1
|
|---|
| 18001 | 5 H dyz 1.7 1.9 2.2 0.1 1.0 3.5
|
|---|
| 18002 | 5 H dx2y2 0.0 1.1 0.0 7.9 0.6 0.3
|
|---|
| 18003 | 5 H dxy 0.1 0.2 0.0 0.6 0.1 0.1
|
|---|
| 18004 | 6 C s 0.0 0.1 0.1 0.0 0.2 0.6
|
|---|
| 18005 | 6 C pz 3.7 0.0 0.0 0.3 0.0 0.0
|
|---|
| 18006 | 6 C px 0.0 3.0 0.6 0.0 0.0 0.5
|
|---|
| 18007 | 6 C py 0.0 0.1 0.5 0.0 2.1 1.7
|
|---|
| 18008 | 6 C dz2 0.0 0.6 0.3 0.0 0.1 0.1
|
|---|
| 18009 | 6 C dxz 4.8 0.0 0.0 0.1 0.0 0.0
|
|---|
| 18010 | 6 C dyz 7.9 0.0 0.0 0.2 0.0 0.0
|
|---|
| 18011 | 6 C dx2y2 0.0 0.4 1.4 0.0 0.9 2.3
|
|---|
| 18012 | 6 C dxy 0.0 0.6 0.1 0.0 0.8 0.5
|
|---|
| 18013 | 6 C f0 0.6 0.0 0.0 0.0 0.0 0.0
|
|---|
| 18014 | 6 C f+1 0.0 0.2 0.4 0.0 0.1 0.4
|
|---|
| 18015 | 6 C f-1 0.0 2.1 0.1 0.0 0.7 0.2
|
|---|
| 18016 | 6 C f+2 1.4 0.0 0.0 0.3 0.0 0.0
|
|---|
| 18017 | 6 C f-2 0.5 0.0 0.0 0.3 0.0 0.0
|
|---|
| 18018 | 6 C f+3 0.0 1.2 0.1 0.0 0.9 0.1
|
|---|
| 18019 | 6 C f-3 0.0 0.3 0.9 0.0 0.0 1.0
|
|---|
| 18020 | 7 H s 0.0 0.0 0.3 0.0 0.6 0.1
|
|---|
| 18021 | 7 H pz 28.3 0.0 0.0 3.3 0.0 0.0
|
|---|
| 18022 | 7 H px 0.0 3.0 1.0 0.0 1.5 0.8
|
|---|
| 18023 | 7 H py 0.0 3.9 4.1 0.0 2.9 3.9
|
|---|
| 18024 | 7 H dz2 0.0 2.3 0.0 0.0 0.3 0.0
|
|---|
| 18025 | 7 H dxz 0.8 0.0 0.0 1.2 0.0 0.0
|
|---|
| 18026 | 7 H dyz 0.4 0.0 0.0 1.3 0.0 0.0
|
|---|
| 18027 | 7 H dx2y2 0.0 0.3 0.2 0.0 1.0 0.4
|
|---|
| 18028 | 7 H dxy 0.0 2.3 0.2 0.0 0.0 0.5
|
|---|
| 18029 | 8 H s 0.6 0.1 0.1 0.0 0.2 0.5
|
|---|
| 18030 | 8 H pz 0.5 0.0 0.1 1.7 0.4 1.6
|
|---|
| 18031 | 8 H px 9.2 3.5 0.1 0.3 1.1 0.1
|
|---|
| 18032 | 8 H py 2.2 3.9 4.4 12.1 4.0 1.7
|
|---|
| 18033 | 8 H dz2 0.4 0.0 0.0 0.2 0.0 0.1
|
|---|
| 18034 | 8 H dxz 0.3 0.0 0.2 0.0 0.9 0.1
|
|---|
| 18035 | 8 H dyz 0.0 0.0 0.7 3.2 0.5 0.5
|
|---|
| 18036 | 8 H dx2y2 1.6 2.9 0.0 0.1 0.0 0.0
|
|---|
| 18037 | 8 H dxy 0.2 1.0 0.5 0.3 0.9 0.9
|
|---|
| 18038 | 9 H s 0.6 0.1 0.1 0.0 0.2 0.5
|
|---|
| 18039 | 9 H pz 0.5 0.0 0.1 1.7 0.4 1.6
|
|---|
| 18040 | 9 H px 9.2 3.5 0.1 0.3 1.1 0.1
|
|---|
| 18041 | 9 H py 2.1 3.9 4.4 12.0 4.0 1.7
|
|---|
| 18042 | 9 H dz2 0.4 0.0 0.0 0.2 0.0 0.1
|
|---|
| 18043 | 9 H dxz 0.3 0.0 0.2 0.0 0.9 0.1
|
|---|
| 18044 | 9 H dyz 0.0 0.0 0.7 3.2 0.5 0.5
|
|---|
| 18045 | 9 H dx2y2 1.6 2.9 0.0 0.1 0.0 0.0
|
|---|
| 18046 | 9 H dxy 0.2 1.0 0.5 0.3 0.9 0.9
|
|---|
| 18047 |
|
|---|
| 18048 | 264 265 266 267 268 269
|
|---|
| 18049 | 4.97453 5.01578 5.04953 5.08131 5.13253 5.14285
|
|---|
| 18050 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 18051 | -------- -------- -------- -------- -------- --------
|
|---|
| 18052 | 0 S s 0.0 0.3 0.0 0.0 0.0 9.9
|
|---|
| 18053 | 0 S pz 0.1 0.0 0.0 0.0 0.1 0.0
|
|---|
| 18054 | 0 S px 0.0 0.1 0.0 0.2 0.0 0.9
|
|---|
| 18055 | 0 S py 0.0 0.0 0.0 0.0 0.0 1.4
|
|---|
| 18056 | 0 S dz2 0.0 0.0 0.0 0.1 0.0 0.7
|
|---|
| 18057 | 0 S dx2y2 0.0 0.0 0.0 0.6 0.0 0.5
|
|---|
| 18058 | 0 S dxy 0.0 0.0 0.0 0.1 0.0 0.1
|
|---|
| 18059 | 0 S f+3 0.0 0.1 0.0 0.0 0.0 0.5
|
|---|
| 18060 | 0 S f-3 0.0 0.0 0.0 0.1 0.0 0.3
|
|---|
| 18061 | 1 H s 0.0 0.1 0.0 1.1 0.0 2.6
|
|---|
| 18062 | 1 H pz 0.1 0.0 0.1 0.0 0.1 0.0
|
|---|
| 18063 | 1 H px 0.0 1.5 0.0 1.1 0.0 8.6
|
|---|
| 18064 | 1 H py 0.0 0.0 0.0 0.2 0.0 0.5
|
|---|
| 18065 | 1 H dz2 0.0 0.1 0.0 0.8 0.0 3.9
|
|---|
| 18066 | 1 H dxz 0.8 0.0 0.3 0.0 0.5 0.0
|
|---|
| 18067 | 1 H dx2y2 0.0 0.0 0.0 0.9 0.0 6.3
|
|---|
| 18068 | 1 H dxy 0.0 0.0 0.0 1.1 0.0 1.3
|
|---|
| 18069 | 2 H s 0.0 0.1 0.0 0.0 0.0 8.0
|
|---|
| 18070 | 2 H px 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 18071 | 2 H py 0.0 0.0 0.0 0.1 0.0 5.8
|
|---|
| 18072 | 2 H dz2 0.0 0.0 0.0 0.0 0.0 6.2
|
|---|
| 18073 | 2 H dx2y2 0.0 0.1 0.0 0.7 0.0 10.2
|
|---|
| 18074 | 2 H dxy 0.0 0.1 0.0 0.1 0.0 1.3
|
|---|
| 18075 | 3 N s 0.0 3.5 0.0 0.6 0.0 1.3
|
|---|
| 18076 | 3 N pz 3.1 0.0 5.9 0.0 1.6 0.0
|
|---|
| 18077 | 3 N px 0.0 0.9 0.0 0.2 0.0 1.7
|
|---|
| 18078 | 3 N py 0.0 2.4 0.0 1.6 0.0 0.3
|
|---|
| 18079 | 3 N dz2 0.0 3.1 0.0 1.7 0.0 1.5
|
|---|
| 18080 | 3 N dxz 9.6 0.0 2.4 0.0 2.6 0.0
|
|---|
| 18081 | 3 N dyz 1.5 0.0 0.6 0.0 0.9 0.0
|
|---|
| 18082 | 3 N dx2y2 0.0 0.8 0.0 1.7 0.0 0.0
|
|---|
| 18083 | 3 N dxy 0.0 4.6 0.0 0.5 0.0 0.6
|
|---|
| 18084 | 3 N f0 0.8 0.0 2.1 0.0 2.1 0.0
|
|---|
| 18085 | 3 N f+1 0.0 1.1 0.0 0.3 0.0 0.7
|
|---|
| 18086 | 3 N f-1 0.0 0.7 0.0 1.8 0.0 2.6
|
|---|
| 18087 | 3 N f+2 0.5 0.0 1.2 0.0 1.6 0.0
|
|---|
| 18088 | 3 N f-2 0.1 0.0 1.4 0.0 1.0 0.0
|
|---|
| 18089 | 3 N f+3 0.0 2.8 0.0 2.7 0.0 1.6
|
|---|
| 18090 | 3 N f-3 0.0 0.2 0.0 13.1 0.0 0.2
|
|---|
| 18091 | 4 H s 1.2 0.1 0.1 0.3 0.8 0.1
|
|---|
| 18092 | 4 H pz 2.7 0.6 7.0 0.1 0.5 0.0
|
|---|
| 18093 | 4 H px 1.0 0.1 1.8 0.2 0.7 1.4
|
|---|
| 18094 | 4 H py 3.2 1.5 0.6 7.6 2.1 0.3
|
|---|
| 18095 | 4 H dz2 1.0 1.6 16.3 0.3 0.5 0.4
|
|---|
| 18096 | 4 H dxz 0.2 1.3 0.5 0.8 1.6 0.0
|
|---|
| 18097 | 4 H dyz 4.6 1.6 0.1 0.4 2.7 0.6
|
|---|
| 18098 | 4 H dx2y2 1.8 0.1 0.0 0.9 0.8 0.1
|
|---|
| 18099 | 4 H dxy 1.5 0.0 1.1 2.2 1.0 0.1
|
|---|
| 18100 | 5 H s 1.2 0.1 0.1 0.3 0.8 0.1
|
|---|
| 18101 | 5 H pz 2.7 0.6 7.0 0.1 0.5 0.0
|
|---|
| 18102 | 5 H px 1.0 0.1 1.8 0.2 0.7 1.4
|
|---|
| 18103 | 5 H py 3.2 1.5 0.6 7.6 2.1 0.3
|
|---|
| 18104 | 5 H dz2 1.0 1.6 16.3 0.3 0.5 0.4
|
|---|
| 18105 | 5 H dxz 0.2 1.3 0.5 0.8 1.6 0.0
|
|---|
| 18106 | 5 H dyz 4.6 1.6 0.1 0.4 2.7 0.6
|
|---|
| 18107 | 5 H dx2y2 1.8 0.1 0.0 0.9 0.8 0.1
|
|---|
| 18108 | 5 H dxy 1.5 0.0 1.1 2.2 1.0 0.1
|
|---|
| 18109 | 6 C s 0.0 0.1 0.0 0.5 0.0 0.3
|
|---|
| 18110 | 6 C pz 3.9 0.0 3.7 0.0 0.3 0.0
|
|---|
| 18111 | 6 C px 0.0 1.0 0.0 3.3 0.0 0.0
|
|---|
| 18112 | 6 C py 0.0 0.5 0.0 0.2 0.0 0.8
|
|---|
| 18113 | 6 C dz2 0.0 0.1 0.0 0.2 0.0 0.1
|
|---|
| 18114 | 6 C dxz 1.1 0.0 0.6 0.0 0.7 0.0
|
|---|
| 18115 | 6 C dyz 4.0 0.0 0.8 0.0 1.6 0.0
|
|---|
| 18116 | 6 C dx2y2 0.0 0.1 0.0 1.0 0.0 0.1
|
|---|
| 18117 | 6 C dxy 0.0 0.6 0.0 5.3 0.0 0.1
|
|---|
| 18118 | 6 C f0 2.2 0.0 0.1 0.0 0.5 0.0
|
|---|
| 18119 | 6 C f+1 0.0 0.1 0.0 1.2 0.0 0.0
|
|---|
| 18120 | 6 C f-1 0.0 2.1 0.0 0.1 0.0 0.1
|
|---|
| 18121 | 6 C f+2 0.1 0.0 0.1 0.0 0.8 0.0
|
|---|
| 18122 | 6 C f-2 0.7 0.0 1.7 0.0 0.6 0.0
|
|---|
| 18123 | 6 C f+3 0.0 0.1 0.0 3.3 0.0 0.2
|
|---|
| 18124 | 6 C f-3 0.0 1.3 0.0 0.4 0.0 0.5
|
|---|
| 18125 | 7 H s 0.0 0.1 0.0 0.8 0.0 0.1
|
|---|
| 18126 | 7 H pz 0.8 0.0 0.8 0.0 4.0 0.0
|
|---|
| 18127 | 7 H px 0.0 14.4 0.0 4.2 0.0 0.8
|
|---|
| 18128 | 7 H py 0.0 8.0 0.0 8.8 0.0 0.1
|
|---|
| 18129 | 7 H dz2 0.0 1.3 0.0 0.1 0.0 0.1
|
|---|
| 18130 | 7 H dxz 0.4 0.0 3.5 0.0 0.8 0.0
|
|---|
| 18131 | 7 H dyz 0.2 0.0 1.0 0.0 2.7 0.0
|
|---|
| 18132 | 7 H dx2y2 0.0 16.2 0.0 3.0 0.0 0.7
|
|---|
| 18133 | 7 H dxy 0.0 0.5 0.0 1.0 0.0 0.1
|
|---|
| 18134 | 8 H s 0.2 0.1 0.1 0.4 0.3 0.0
|
|---|
| 18135 | 8 H pz 2.0 0.4 0.4 0.1 9.7 0.2
|
|---|
| 18136 | 8 H px 1.1 2.7 1.0 0.3 9.3 0.1
|
|---|
| 18137 | 8 H py 0.6 0.3 3.6 1.7 0.5 3.8
|
|---|
| 18138 | 8 H dz2 9.1 0.1 2.3 0.1 4.6 0.0
|
|---|
| 18139 | 8 H dxz 0.0 1.5 0.7 2.0 0.3 0.7
|
|---|
| 18140 | 8 H dyz 0.7 0.8 0.4 0.0 1.6 0.0
|
|---|
| 18141 | 8 H dx2y2 1.3 1.9 0.6 0.2 1.2 0.2
|
|---|
| 18142 | 8 H dxy 2.5 0.5 0.1 0.1 0.5 0.0
|
|---|
| 18143 | 9 H s 0.2 0.1 0.1 0.4 0.3 0.0
|
|---|
| 18144 | 9 H pz 2.0 0.4 0.4 0.1 9.7 0.2
|
|---|
| 18145 | 9 H px 1.1 2.7 1.0 0.3 9.3 0.1
|
|---|
| 18146 | 9 H py 0.6 0.3 3.6 1.7 0.5 3.8
|
|---|
| 18147 | 9 H dz2 9.1 0.1 2.3 0.1 4.6 0.0
|
|---|
| 18148 | 9 H dxz 0.0 1.5 0.7 2.0 0.3 0.7
|
|---|
| 18149 | 9 H dyz 0.7 0.8 0.4 0.0 1.6 0.0
|
|---|
| 18150 | 9 H dx2y2 1.3 1.9 0.6 0.2 1.2 0.2
|
|---|
| 18151 | 9 H dxy 2.5 0.5 0.1 0.1 0.5 0.0
|
|---|
| 18152 |
|
|---|
| 18153 | 270 271 272 273 274 275
|
|---|
| 18154 | 5.19271 5.20260 5.24087 5.24553 5.33677 5.43007
|
|---|
| 18155 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 18156 | -------- -------- -------- -------- -------- --------
|
|---|
| 18157 | 0 S s 0.0 0.4 0.5 0.0 0.6 0.1
|
|---|
| 18158 | 0 S px 0.0 0.7 0.1 0.0 0.1 0.6
|
|---|
| 18159 | 0 S py 0.0 0.1 0.5 0.0 0.4 0.9
|
|---|
| 18160 | 0 S dz2 0.0 0.5 0.0 0.0 0.2 0.2
|
|---|
| 18161 | 0 S dx2y2 0.0 2.0 0.6 0.0 0.4 1.3
|
|---|
| 18162 | 0 S dxy 0.0 0.0 0.2 0.0 0.0 0.1
|
|---|
| 18163 | 0 S f+1 0.0 0.1 0.0 0.0 0.0 0.1
|
|---|
| 18164 | 0 S f+3 0.0 0.1 0.1 0.0 0.1 0.2
|
|---|
| 18165 | 0 S f-3 0.0 0.1 0.1 0.0 0.1 0.3
|
|---|
| 18166 | 1 H s 0.0 4.4 0.1 0.0 0.3 0.7
|
|---|
| 18167 | 1 H pz 0.0 0.0 0.0 0.1 0.0 0.0
|
|---|
| 18168 | 1 H px 0.0 2.9 1.8 0.0 1.8 12.7
|
|---|
| 18169 | 1 H py 0.0 3.6 0.1 0.0 0.6 0.9
|
|---|
| 18170 | 1 H dz2 0.0 3.0 0.1 0.0 0.3 0.0
|
|---|
| 18171 | 1 H dxz 0.3 0.0 0.0 0.5 0.0 0.0
|
|---|
| 18172 | 1 H dx2y2 0.0 7.6 0.3 0.0 0.1 0.2
|
|---|
| 18173 | 1 H dxy 0.0 0.4 1.2 0.0 0.4 1.5
|
|---|
| 18174 | 2 H s 0.0 0.0 0.9 0.0 2.5 4.2
|
|---|
| 18175 | 2 H px 0.0 0.1 0.2 0.0 0.5 0.7
|
|---|
| 18176 | 2 H py 0.0 0.3 0.3 0.0 2.0 4.1
|
|---|
| 18177 | 2 H dz2 0.0 0.1 0.5 0.0 1.5 2.0
|
|---|
| 18178 | 2 H dx2y2 0.0 0.0 0.8 0.0 2.5 3.9
|
|---|
| 18179 | 2 H dxy 0.0 0.0 0.3 0.0 0.0 0.1
|
|---|
| 18180 | 3 N s 0.0 4.2 0.6 0.0 2.0 2.7
|
|---|
| 18181 | 3 N pz 2.8 0.0 0.0 2.5 0.0 0.0
|
|---|
| 18182 | 3 N px 0.0 2.7 0.3 0.0 0.9 2.2
|
|---|
| 18183 | 3 N py 0.0 2.3 7.3 0.0 4.2 0.4
|
|---|
| 18184 | 3 N dz2 0.0 7.7 6.0 0.0 1.5 0.1
|
|---|
| 18185 | 3 N dxz 0.8 0.0 0.0 9.9 0.0 0.0
|
|---|
| 18186 | 3 N dyz 1.7 0.0 0.0 2.6 0.0 0.0
|
|---|
| 18187 | 3 N dx2y2 0.0 0.1 0.5 0.0 1.7 1.9
|
|---|
| 18188 | 3 N dxy 0.0 0.5 1.1 0.0 0.4 0.7
|
|---|
| 18189 | 3 N f0 1.5 0.0 0.0 6.4 0.0 0.0
|
|---|
| 18190 | 3 N f+1 0.0 0.3 6.1 0.0 0.1 6.1
|
|---|
| 18191 | 3 N f-1 0.0 0.2 1.6 0.0 13.1 2.2
|
|---|
| 18192 | 3 N f+2 6.6 0.0 0.0 1.0 0.0 0.0
|
|---|
| 18193 | 3 N f-2 23.7 0.0 0.0 16.8 0.0 0.0
|
|---|
| 18194 | 3 N f+3 0.0 1.1 22.6 0.0 0.9 0.5
|
|---|
| 18195 | 3 N f-3 0.0 0.2 9.2 0.0 2.0 0.6
|
|---|
| 18196 | 4 H s 0.8 1.1 0.9 2.3 0.1 0.1
|
|---|
| 18197 | 4 H pz 0.3 1.0 0.1 0.5 0.1 0.1
|
|---|
| 18198 | 4 H px 1.6 0.6 2.2 0.9 0.3 0.0
|
|---|
| 18199 | 4 H py 3.2 0.1 0.0 0.4 2.6 0.1
|
|---|
| 18200 | 4 H dz2 1.7 1.5 1.8 0.1 0.0 0.0
|
|---|
| 18201 | 4 H dxz 0.0 1.9 2.7 3.0 0.0 0.0
|
|---|
| 18202 | 4 H dyz 0.8 0.2 0.6 0.2 2.6 0.4
|
|---|
| 18203 | 4 H dx2y2 0.3 0.4 2.3 2.3 0.3 0.3
|
|---|
| 18204 | 4 H dxy 2.5 0.4 0.1 0.4 0.9 0.1
|
|---|
| 18205 | 5 H s 0.8 1.1 0.9 2.3 0.1 0.1
|
|---|
| 18206 | 5 H pz 0.3 1.0 0.1 0.5 0.1 0.1
|
|---|
| 18207 | 5 H px 1.6 0.6 2.2 0.9 0.3 0.0
|
|---|
| 18208 | 5 H py 3.2 0.1 0.0 0.4 2.6 0.1
|
|---|
| 18209 | 5 H dz2 1.7 1.5 1.8 0.1 0.0 0.0
|
|---|
| 18210 | 5 H dxz 0.0 1.9 2.7 3.0 0.0 0.0
|
|---|
| 18211 | 5 H dyz 0.8 0.2 0.6 0.2 2.6 0.4
|
|---|
| 18212 | 5 H dx2y2 0.3 0.4 2.3 2.3 0.3 0.3
|
|---|
| 18213 | 5 H dxy 2.5 0.4 0.1 0.4 0.9 0.1
|
|---|
| 18214 | 6 C s 0.0 0.5 0.3 0.0 1.6 0.6
|
|---|
| 18215 | 6 C pz 0.2 0.0 0.0 1.7 0.0 0.0
|
|---|
| 18216 | 6 C px 0.0 0.4 1.3 0.0 0.2 0.3
|
|---|
| 18217 | 6 C py 0.0 2.8 1.1 0.0 1.5 4.3
|
|---|
| 18218 | 6 C dz2 0.0 0.2 0.1 0.0 0.4 0.2
|
|---|
| 18219 | 6 C dxz 0.6 0.0 0.0 0.5 0.0 0.0
|
|---|
| 18220 | 6 C dyz 0.9 0.0 0.0 0.6 0.0 0.0
|
|---|
| 18221 | 6 C dx2y2 0.0 0.3 1.0 0.0 0.9 1.5
|
|---|
| 18222 | 6 C dxy 0.0 0.2 0.2 0.0 0.2 0.2
|
|---|
| 18223 | 6 C f0 0.7 0.0 0.0 0.2 0.0 0.0
|
|---|
| 18224 | 6 C f+1 0.0 0.7 0.0 0.0 0.2 0.1
|
|---|
| 18225 | 6 C f-1 0.0 0.5 0.2 0.0 0.2 1.3
|
|---|
| 18226 | 6 C f+2 0.4 0.0 0.0 0.7 0.0 0.0
|
|---|
| 18227 | 6 C f-2 0.5 0.0 0.0 0.4 0.0 0.0
|
|---|
| 18228 | 6 C f+3 0.0 0.2 0.3 0.0 0.6 0.1
|
|---|
| 18229 | 6 C f-3 0.0 0.2 0.1 0.0 0.1 2.7
|
|---|
| 18230 | 7 H s 0.0 0.5 0.5 0.0 0.4 0.7
|
|---|
| 18231 | 7 H pz 20.4 0.0 0.0 5.0 0.0 0.0
|
|---|
| 18232 | 7 H px 0.0 2.9 0.3 0.0 2.4 0.1
|
|---|
| 18233 | 7 H py 0.0 0.1 3.8 0.0 4.1 4.9
|
|---|
| 18234 | 7 H dz2 0.0 0.3 0.0 0.0 0.0 1.7
|
|---|
| 18235 | 7 H dxz 2.4 0.0 0.0 4.6 0.0 0.0
|
|---|
| 18236 | 7 H dyz 3.0 0.0 0.0 1.5 0.0 0.0
|
|---|
| 18237 | 7 H dx2y2 0.0 2.1 0.0 0.0 6.2 6.4
|
|---|
| 18238 | 7 H dxy 0.0 1.5 1.0 0.0 0.3 1.3
|
|---|
| 18239 | 8 H s 0.5 0.5 0.1 0.1 0.3 0.4
|
|---|
| 18240 | 8 H pz 0.1 0.1 0.3 2.0 1.5 0.4
|
|---|
| 18241 | 8 H px 0.6 1.7 0.1 1.8 3.0 0.3
|
|---|
| 18242 | 8 H py 1.0 6.3 0.1 4.6 3.6 0.9
|
|---|
| 18243 | 8 H dz2 0.5 0.1 0.3 2.4 2.0 0.1
|
|---|
| 18244 | 8 H dxz 0.4 0.5 1.0 0.8 0.8 0.2
|
|---|
| 18245 | 8 H dyz 1.5 2.3 0.1 0.0 0.4 4.3
|
|---|
| 18246 | 8 H dx2y2 0.3 0.6 0.0 0.5 0.4 0.5
|
|---|
| 18247 | 8 H dxy 0.5 1.2 0.3 0.0 0.9 2.5
|
|---|
| 18248 | 9 H s 0.5 0.5 0.1 0.1 0.3 0.4
|
|---|
| 18249 | 9 H pz 0.1 0.1 0.3 2.0 1.5 0.4
|
|---|
| 18250 | 9 H px 0.6 1.7 0.1 1.8 3.0 0.3
|
|---|
| 18251 | 9 H py 1.0 6.3 0.1 4.6 3.6 0.9
|
|---|
| 18252 | 9 H dz2 0.5 0.1 0.3 2.4 2.0 0.1
|
|---|
| 18253 | 9 H dxz 0.4 0.5 1.0 0.8 0.8 0.2
|
|---|
| 18254 | 9 H dyz 1.5 2.3 0.1 0.0 0.4 4.3
|
|---|
| 18255 | 9 H dx2y2 0.3 0.6 0.0 0.5 0.4 0.5
|
|---|
| 18256 | 9 H dxy 0.5 1.2 0.3 0.0 0.9 2.5
|
|---|
| 18257 |
|
|---|
| 18258 | 276 277 278 279 280 281
|
|---|
| 18259 | 5.45628 5.51641 5.51658 5.59945 5.60867 5.79320
|
|---|
| 18260 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 18261 | -------- -------- -------- -------- -------- --------
|
|---|
| 18262 | 0 S s 0.5 0.0 0.1 0.5 0.0 0.0
|
|---|
| 18263 | 0 S px 1.5 0.0 0.2 0.3 0.0 0.0
|
|---|
| 18264 | 0 S py 0.8 0.0 0.0 0.3 0.0 0.0
|
|---|
| 18265 | 0 S dx2y2 5.3 0.0 0.0 1.8 0.0 0.0
|
|---|
| 18266 | 0 S dxy 0.1 0.0 0.0 0.1 0.0 0.0
|
|---|
| 18267 | 0 S f+3 0.2 0.0 0.1 0.1 0.0 0.0
|
|---|
| 18268 | 1 H s 6.4 0.0 0.1 2.6 0.0 0.0
|
|---|
| 18269 | 1 H px 5.7 0.0 2.4 1.1 0.0 0.0
|
|---|
| 18270 | 1 H py 1.3 0.0 0.6 0.0 0.0 0.0
|
|---|
| 18271 | 1 H dz2 3.8 0.0 0.0 1.6 0.0 0.0
|
|---|
| 18272 | 1 H dxz 0.0 0.0 0.0 0.0 0.1 0.0
|
|---|
| 18273 | 1 H dx2y2 8.5 0.0 0.0 3.5 0.0 0.0
|
|---|
| 18274 | 1 H dxy 0.2 0.0 0.0 0.4 0.0 0.0
|
|---|
| 18275 | 2 H s 3.3 0.0 0.1 0.6 0.0 0.0
|
|---|
| 18276 | 2 H px 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 18277 | 2 H py 3.4 0.0 0.1 0.5 0.0 0.0
|
|---|
| 18278 | 2 H dz2 1.1 0.0 0.0 0.2 0.0 0.0
|
|---|
| 18279 | 2 H dx2y2 4.7 0.0 0.1 0.7 0.0 0.0
|
|---|
| 18280 | 3 N s 0.5 0.0 0.7 1.6 0.0 0.0
|
|---|
| 18281 | 3 N pz 0.0 5.5 0.0 0.0 0.6 1.0
|
|---|
| 18282 | 3 N px 2.7 0.0 5.2 1.8 0.0 0.0
|
|---|
| 18283 | 3 N py 4.5 0.0 0.2 0.3 0.0 0.0
|
|---|
| 18284 | 3 N dz2 0.4 0.0 1.3 8.6 0.0 0.0
|
|---|
| 18285 | 3 N dxz 0.0 0.2 0.0 0.0 0.1 0.5
|
|---|
| 18286 | 3 N dyz 0.0 9.7 0.0 0.0 0.1 20.0
|
|---|
| 18287 | 3 N dx2y2 1.6 0.0 1.2 0.1 0.0 0.0
|
|---|
| 18288 | 3 N dxy 0.4 0.0 4.5 3.9 0.0 0.0
|
|---|
| 18289 | 3 N f0 0.0 0.2 0.0 0.0 2.3 6.5
|
|---|
| 18290 | 3 N f+1 1.7 0.0 0.1 7.0 0.0 0.0
|
|---|
| 18291 | 3 N f-1 1.0 0.0 1.2 1.5 0.0 0.0
|
|---|
| 18292 | 3 N f+2 0.0 1.4 0.0 0.0 1.4 18.9
|
|---|
| 18293 | 3 N f-2 0.0 0.4 0.0 0.0 0.1 0.5
|
|---|
| 18294 | 3 N f+3 0.2 0.0 7.3 0.4 0.0 0.0
|
|---|
| 18295 | 3 N f-3 0.1 0.0 5.0 8.5 0.0 0.0
|
|---|
| 18296 | 4 H s 0.0 0.0 0.7 1.7 0.1 1.1
|
|---|
| 18297 | 4 H pz 0.1 0.3 0.0 0.2 0.7 0.2
|
|---|
| 18298 | 4 H px 0.3 0.3 0.0 0.6 0.3 0.4
|
|---|
| 18299 | 4 H py 0.5 1.4 0.5 0.4 0.0 1.4
|
|---|
| 18300 | 4 H dz2 0.0 1.6 0.0 0.1 0.7 0.0
|
|---|
| 18301 | 4 H dxz 0.4 1.1 0.0 1.1 0.3 0.8
|
|---|
| 18302 | 4 H dyz 0.1 1.0 0.8 0.0 0.0 0.2
|
|---|
| 18303 | 4 H dx2y2 0.1 0.6 0.8 0.0 0.1 0.0
|
|---|
| 18304 | 4 H dxy 0.2 0.7 0.5 0.1 0.1 0.0
|
|---|
| 18305 | 5 H s 0.0 0.0 0.7 1.7 0.1 1.1
|
|---|
| 18306 | 5 H pz 0.1 0.3 0.1 0.2 0.7 0.2
|
|---|
| 18307 | 5 H px 0.3 0.3 0.0 0.6 0.3 0.4
|
|---|
| 18308 | 5 H py 0.5 1.5 0.5 0.4 0.0 1.4
|
|---|
| 18309 | 5 H dz2 0.0 1.6 0.0 0.2 0.7 0.0
|
|---|
| 18310 | 5 H dxz 0.4 1.1 0.0 1.1 0.3 0.8
|
|---|
| 18311 | 5 H dyz 0.1 1.0 0.7 0.0 0.0 0.2
|
|---|
| 18312 | 5 H dx2y2 0.1 0.7 0.7 0.0 0.1 0.0
|
|---|
| 18313 | 5 H dxy 0.2 0.7 0.4 0.1 0.1 0.1
|
|---|
| 18314 | 6 C s 1.2 0.0 5.8 2.1 0.0 0.0
|
|---|
| 18315 | 6 C pz 0.0 1.7 0.0 0.0 0.3 0.2
|
|---|
| 18316 | 6 C px 0.5 0.0 0.9 0.8 0.0 0.0
|
|---|
| 18317 | 6 C py 1.8 0.0 0.1 0.1 0.0 0.0
|
|---|
| 18318 | 6 C dz2 0.2 0.0 1.6 0.5 0.0 0.0
|
|---|
| 18319 | 6 C dxz 0.0 0.6 0.0 0.0 0.1 0.9
|
|---|
| 18320 | 6 C dyz 0.0 9.7 0.0 0.0 0.6 2.8
|
|---|
| 18321 | 6 C dx2y2 1.4 0.0 1.0 3.0 0.0 0.0
|
|---|
| 18322 | 6 C dxy 1.8 0.0 2.3 0.7 0.0 0.0
|
|---|
| 18323 | 6 C f0 0.0 4.0 0.0 0.0 19.4 3.1
|
|---|
| 18324 | 6 C f+1 0.1 0.0 0.0 0.1 0.0 0.0
|
|---|
| 18325 | 6 C f-1 0.0 0.0 0.7 0.3 0.0 0.0
|
|---|
| 18326 | 6 C f+2 0.0 0.1 0.0 0.0 8.8 2.8
|
|---|
| 18327 | 6 C f-2 0.0 0.1 0.0 0.0 4.0 10.6
|
|---|
| 18328 | 6 C f+3 0.7 0.0 0.1 2.3 0.0 0.0
|
|---|
| 18329 | 6 C f-3 0.5 0.0 0.2 0.5 0.0 0.0
|
|---|
| 18330 | 7 H s 1.3 0.0 0.5 1.1 0.0 0.0
|
|---|
| 18331 | 7 H pz 0.0 2.3 0.0 0.0 10.4 1.0
|
|---|
| 18332 | 7 H px 0.2 0.0 7.5 0.0 0.0 0.0
|
|---|
| 18333 | 7 H py 2.7 0.0 1.6 2.7 0.0 0.0
|
|---|
| 18334 | 7 H dz2 3.1 0.0 0.0 1.9 0.0 0.0
|
|---|
| 18335 | 7 H dxz 0.0 8.3 0.0 0.0 4.3 0.1
|
|---|
| 18336 | 7 H dyz 0.0 0.3 0.0 0.0 7.5 1.4
|
|---|
| 18337 | 7 H dx2y2 0.9 0.0 0.9 4.0 0.0 0.0
|
|---|
| 18338 | 7 H dxy 3.9 0.0 0.2 4.6 0.0 0.0
|
|---|
| 18339 | 8 H s 0.4 1.0 2.1 0.6 0.1 0.7
|
|---|
| 18340 | 8 H pz 1.3 1.2 1.2 2.6 4.2 1.6
|
|---|
| 18341 | 8 H px 2.3 2.4 1.6 2.2 6.9 0.0
|
|---|
| 18342 | 8 H py 0.1 3.8 0.5 0.2 1.0 3.5
|
|---|
| 18343 | 8 H dz2 2.0 1.5 1.2 3.2 0.7 0.2
|
|---|
| 18344 | 8 H dxz 0.4 0.2 8.6 0.1 0.4 0.1
|
|---|
| 18345 | 8 H dyz 0.8 4.0 2.2 0.4 0.6 2.7
|
|---|
| 18346 | 8 H dx2y2 0.4 3.5 0.6 0.1 1.3 0.0
|
|---|
| 18347 | 8 H dxy 0.2 3.2 1.7 0.0 2.5 2.0
|
|---|
| 18348 | 9 H s 0.4 1.0 2.2 0.6 0.1 0.7
|
|---|
| 18349 | 9 H pz 1.3 1.2 1.1 2.5 4.2 1.7
|
|---|
| 18350 | 9 H px 2.3 2.5 1.6 2.3 6.9 0.0
|
|---|
| 18351 | 9 H py 0.1 3.8 0.5 0.2 1.0 3.5
|
|---|
| 18352 | 9 H dz2 2.0 1.6 1.1 3.2 0.7 0.2
|
|---|
| 18353 | 9 H dxz 0.4 0.1 8.7 0.1 0.4 0.1
|
|---|
| 18354 | 9 H dyz 0.8 3.8 2.4 0.4 0.6 2.7
|
|---|
| 18355 | 9 H dx2y2 0.4 3.6 0.5 0.1 1.3 0.0
|
|---|
| 18356 | 9 H dxy 0.2 3.1 1.9 0.0 2.5 2.0
|
|---|
| 18357 |
|
|---|
| 18358 | 282 283 284 285 286 287
|
|---|
| 18359 | 5.81547 5.83368 5.92924 5.98504 6.02217 6.08234
|
|---|
| 18360 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 18361 | -------- -------- -------- -------- -------- --------
|
|---|
| 18362 | 0 S s 0.1 0.0 0.1 0.0 0.0 0.0
|
|---|
| 18363 | 0 S px 0.2 0.0 0.1 0.0 0.1 0.0
|
|---|
| 18364 | 0 S py 0.0 0.0 0.0 0.1 0.1 0.0
|
|---|
| 18365 | 0 S dx2y2 0.1 0.0 0.0 0.0 0.0 0.0
|
|---|
| 18366 | 1 H s 0.4 0.0 0.0 0.1 0.0 0.0
|
|---|
| 18367 | 1 H px 1.9 0.0 0.7 0.4 1.7 0.0
|
|---|
| 18368 | 1 H dz2 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 18369 | 1 H dx2y2 0.4 0.0 0.1 0.0 0.0 0.0
|
|---|
| 18370 | 1 H dxy 0.0 0.0 0.1 0.0 0.2 0.0
|
|---|
| 18371 | 3 N s 1.3 0.0 0.6 0.1 0.1 0.0
|
|---|
| 18372 | 3 N pz 0.0 5.3 0.0 0.0 0.0 1.1
|
|---|
| 18373 | 3 N px 1.3 0.0 0.4 6.3 1.7 0.0
|
|---|
| 18374 | 3 N py 2.3 0.0 0.9 2.0 4.1 0.0
|
|---|
| 18375 | 3 N dz2 6.9 0.0 13.5 10.6 0.7 0.0
|
|---|
| 18376 | 3 N dxz 0.0 18.6 0.0 0.0 0.0 0.0
|
|---|
| 18377 | 3 N dyz 0.0 38.5 0.0 0.0 0.0 5.0
|
|---|
| 18378 | 3 N dx2y2 12.1 0.0 40.9 5.0 1.6 0.0
|
|---|
| 18379 | 3 N dxy 0.7 0.0 3.5 13.2 2.6 0.0
|
|---|
| 18380 | 3 N f0 0.0 0.3 0.0 0.0 0.0 1.9
|
|---|
| 18381 | 3 N f+1 0.3 0.0 1.3 0.4 1.5 0.0
|
|---|
| 18382 | 3 N f-1 8.0 0.0 5.3 0.2 7.1 0.0
|
|---|
| 18383 | 3 N f+2 0.0 1.3 0.0 0.0 0.0 0.3
|
|---|
| 18384 | 3 N f-2 0.0 0.8 0.0 0.0 0.0 2.7
|
|---|
| 18385 | 3 N f+3 1.3 0.0 2.1 0.3 16.6 0.0
|
|---|
| 18386 | 3 N f-3 13.9 0.0 5.2 6.1 2.2 0.0
|
|---|
| 18387 | 4 H s 0.0 0.2 0.2 0.3 0.1 0.0
|
|---|
| 18388 | 4 H pz 0.7 0.3 0.3 2.1 0.3 0.1
|
|---|
| 18389 | 4 H px 0.2 0.7 0.7 0.7 0.6 0.1
|
|---|
| 18390 | 4 H py 0.6 1.1 0.4 0.2 2.8 1.0
|
|---|
| 18391 | 4 H dz2 0.0 1.8 0.1 3.2 0.8 0.4
|
|---|
| 18392 | 4 H dxz 0.1 0.2 0.4 2.1 0.6 0.0
|
|---|
| 18393 | 4 H dyz 0.1 0.0 0.0 0.4 1.5 0.8
|
|---|
| 18394 | 4 H dx2y2 0.0 0.6 2.2 0.3 0.9 0.0
|
|---|
| 18395 | 4 H dxy 1.8 0.0 0.1 0.2 0.1 0.6
|
|---|
| 18396 | 5 H s 0.0 0.2 0.2 0.3 0.1 0.0
|
|---|
| 18397 | 5 H pz 0.7 0.3 0.3 2.1 0.3 0.1
|
|---|
| 18398 | 5 H px 0.2 0.7 0.7 0.7 0.6 0.1
|
|---|
| 18399 | 5 H py 0.6 1.1 0.4 0.2 2.8 1.0
|
|---|
| 18400 | 5 H dz2 0.0 1.8 0.1 3.2 0.8 0.4
|
|---|
| 18401 | 5 H dxz 0.1 0.2 0.4 2.1 0.6 0.0
|
|---|
| 18402 | 5 H dyz 0.1 0.0 0.0 0.4 1.5 0.8
|
|---|
| 18403 | 5 H dx2y2 0.0 0.6 2.2 0.3 0.9 0.0
|
|---|
| 18404 | 5 H dxy 1.8 0.0 0.1 0.2 0.1 0.6
|
|---|
| 18405 | 6 C s 0.1 0.0 0.5 2.9 0.0 0.0
|
|---|
| 18406 | 6 C pz 0.0 0.1 0.0 0.0 0.0 1.9
|
|---|
| 18407 | 6 C px 0.2 0.0 0.1 0.2 0.7 0.0
|
|---|
| 18408 | 6 C py 0.2 0.0 0.1 0.7 0.5 0.0
|
|---|
| 18409 | 6 C dz2 0.1 0.0 0.2 0.3 2.9 0.0
|
|---|
| 18410 | 6 C dxz 0.0 1.1 0.0 0.0 0.0 13.1
|
|---|
| 18411 | 6 C dyz 0.0 0.4 0.0 0.0 0.0 3.9
|
|---|
| 18412 | 6 C dx2y2 2.5 0.0 0.4 1.0 2.6 0.0
|
|---|
| 18413 | 6 C dxy 0.1 0.0 1.4 0.2 1.4 0.0
|
|---|
| 18414 | 6 C f0 0.0 4.0 0.0 0.0 0.0 0.3
|
|---|
| 18415 | 6 C f+1 0.6 0.0 0.9 6.3 0.6 0.0
|
|---|
| 18416 | 6 C f-1 0.7 0.0 2.0 0.3 3.7 0.0
|
|---|
| 18417 | 6 C f+2 0.0 1.1 0.0 0.0 0.0 6.5
|
|---|
| 18418 | 6 C f-2 0.0 6.4 0.0 0.0 0.0 1.8
|
|---|
| 18419 | 6 C f+3 12.6 0.0 1.2 1.3 4.0 0.0
|
|---|
| 18420 | 6 C f-3 2.3 0.0 2.2 2.9 0.4 0.0
|
|---|
| 18421 | 7 H s 0.1 0.0 0.4 2.4 4.2 0.0
|
|---|
| 18422 | 7 H pz 0.0 0.4 0.0 0.0 0.0 3.4
|
|---|
| 18423 | 7 H px 2.0 0.0 0.1 2.2 5.5 0.0
|
|---|
| 18424 | 7 H py 5.0 0.0 1.3 0.8 0.1 0.0
|
|---|
| 18425 | 7 H dz2 0.0 0.0 0.4 0.1 0.0 0.0
|
|---|
| 18426 | 7 H dxz 0.0 0.1 0.0 0.0 0.0 11.0
|
|---|
| 18427 | 7 H dyz 0.0 0.3 0.0 0.0 0.0 1.0
|
|---|
| 18428 | 7 H dx2y2 8.3 0.0 0.0 0.6 0.4 0.0
|
|---|
| 18429 | 7 H dxy 1.0 0.0 0.2 0.5 1.9 0.0
|
|---|
| 18430 | 8 H s 0.4 0.3 0.5 2.4 0.1 4.2
|
|---|
| 18431 | 8 H pz 0.1 0.1 0.3 1.8 0.6 3.7
|
|---|
| 18432 | 8 H px 0.6 0.2 0.4 0.9 0.9 2.3
|
|---|
| 18433 | 8 H py 0.9 2.1 0.3 0.2 0.7 0.7
|
|---|
| 18434 | 8 H dz2 0.0 0.3 0.8 0.2 3.3 0.0
|
|---|
| 18435 | 8 H dxz 0.1 0.0 0.0 0.8 0.8 4.9
|
|---|
| 18436 | 8 H dyz 0.1 1.9 0.0 0.0 0.6 0.6
|
|---|
| 18437 | 8 H dx2y2 0.3 0.1 0.0 0.1 0.4 2.8
|
|---|
| 18438 | 8 H dxy 0.2 0.7 0.1 0.1 0.1 0.7
|
|---|
| 18439 | 9 H s 0.4 0.3 0.5 2.4 0.1 4.2
|
|---|
| 18440 | 9 H pz 0.1 0.1 0.3 1.8 0.6 3.7
|
|---|
| 18441 | 9 H px 0.6 0.2 0.4 0.9 0.9 2.3
|
|---|
| 18442 | 9 H py 0.9 2.1 0.3 0.2 0.7 0.7
|
|---|
| 18443 | 9 H dz2 0.0 0.3 0.8 0.2 3.3 0.0
|
|---|
| 18444 | 9 H dxz 0.1 0.0 0.0 0.8 0.8 4.9
|
|---|
| 18445 | 9 H dyz 0.1 1.9 0.0 0.0 0.6 0.6
|
|---|
| 18446 | 9 H dx2y2 0.3 0.1 0.0 0.1 0.4 2.8
|
|---|
| 18447 | 9 H dxy 0.2 0.7 0.1 0.1 0.1 0.7
|
|---|
| 18448 |
|
|---|
| 18449 | 288 289 290 291 292 293
|
|---|
| 18450 | 6.10408 6.17703 6.24090 6.40755 6.52987 6.60763
|
|---|
| 18451 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 18452 | -------- -------- -------- -------- -------- --------
|
|---|
| 18453 | 0 S s 0.0 0.1 0.0 0.0 0.0 0.1
|
|---|
| 18454 | 1 H s 0.0 0.1 0.0 0.2 0.0 0.1
|
|---|
| 18455 | 1 H px 0.1 0.7 0.0 0.1 0.0 0.0
|
|---|
| 18456 | 1 H dxz 0.0 0.0 0.1 0.0 0.0 0.0
|
|---|
| 18457 | 1 H dxy 0.0 0.1 0.0 0.1 0.0 0.0
|
|---|
| 18458 | 3 N s 0.3 1.4 0.0 1.5 0.0 3.5
|
|---|
| 18459 | 3 N pz 0.0 0.0 3.3 0.0 0.2 0.0
|
|---|
| 18460 | 3 N px 3.8 1.1 0.0 0.2 0.0 0.2
|
|---|
| 18461 | 3 N py 6.5 3.5 0.0 0.4 0.0 9.5
|
|---|
| 18462 | 3 N dz2 1.9 2.4 0.0 0.6 0.0 1.7
|
|---|
| 18463 | 3 N dxz 0.0 0.0 1.5 0.0 0.2 0.0
|
|---|
| 18464 | 3 N dyz 0.0 0.0 4.7 0.0 2.8 0.0
|
|---|
| 18465 | 3 N dx2y2 1.5 0.5 0.0 1.4 0.0 3.1
|
|---|
| 18466 | 3 N dxy 5.9 24.6 0.0 25.3 0.0 1.9
|
|---|
| 18467 | 3 N f0 0.0 0.0 37.2 0.0 13.6 0.0
|
|---|
| 18468 | 3 N f+1 0.2 0.0 0.0 0.6 0.0 0.5
|
|---|
| 18469 | 3 N f-1 0.9 0.9 0.0 6.7 0.0 12.8
|
|---|
| 18470 | 3 N f+2 0.0 0.0 13.4 0.0 3.7 0.0
|
|---|
| 18471 | 3 N f-2 0.0 0.0 4.2 0.0 20.5 0.0
|
|---|
| 18472 | 3 N f+3 2.0 6.1 0.0 10.3 0.0 4.3
|
|---|
| 18473 | 3 N f-3 0.8 1.8 0.0 1.0 0.0 10.1
|
|---|
| 18474 | 4 H s 0.8 0.2 0.5 0.2 0.7 0.6
|
|---|
| 18475 | 4 H pz 2.6 0.0 0.8 0.1 0.4 0.8
|
|---|
| 18476 | 4 H px 0.9 0.1 5.4 0.5 0.4 0.4
|
|---|
| 18477 | 4 H py 0.9 0.7 1.0 0.7 2.6 0.3
|
|---|
| 18478 | 4 H dz2 4.2 0.1 1.7 0.0 0.7 0.0
|
|---|
| 18479 | 4 H dxz 1.7 1.2 0.2 1.1 0.0 0.2
|
|---|
| 18480 | 4 H dyz 1.2 0.5 2.1 1.2 2.2 0.2
|
|---|
| 18481 | 4 H dx2y2 0.0 0.0 3.8 0.5 0.0 0.0
|
|---|
| 18482 | 4 H dxy 1.3 0.1 0.0 1.2 1.8 0.1
|
|---|
| 18483 | 5 H s 0.8 0.2 0.5 0.2 0.7 0.6
|
|---|
| 18484 | 5 H pz 2.6 0.0 0.8 0.1 0.4 0.8
|
|---|
| 18485 | 5 H px 0.9 0.1 5.4 0.5 0.4 0.4
|
|---|
| 18486 | 5 H py 0.9 0.7 1.0 0.7 2.6 0.3
|
|---|
| 18487 | 5 H dz2 4.2 0.1 1.7 0.0 0.7 0.0
|
|---|
| 18488 | 5 H dxz 1.7 1.2 0.2 1.1 0.0 0.2
|
|---|
| 18489 | 5 H dyz 1.2 0.5 2.1 1.2 2.2 0.2
|
|---|
| 18490 | 5 H dx2y2 0.0 0.0 3.8 0.5 0.0 0.0
|
|---|
| 18491 | 5 H dxy 1.3 0.1 0.0 1.2 1.8 0.1
|
|---|
| 18492 | 6 C s 4.6 0.4 0.0 0.8 0.0 1.3
|
|---|
| 18493 | 6 C pz 0.0 0.0 0.0 0.0 4.7 0.0
|
|---|
| 18494 | 6 C px 0.7 1.1 0.0 0.6 0.0 3.0
|
|---|
| 18495 | 6 C py 0.9 0.7 0.0 1.0 0.0 11.8
|
|---|
| 18496 | 6 C dz2 3.5 7.6 0.0 0.2 0.0 6.3
|
|---|
| 18497 | 6 C dxz 0.0 0.0 0.4 0.0 4.4 0.0
|
|---|
| 18498 | 6 C dyz 0.0 0.0 0.1 0.0 1.5 0.0
|
|---|
| 18499 | 6 C dx2y2 0.4 1.2 0.0 0.2 0.0 7.8
|
|---|
| 18500 | 6 C dxy 0.1 0.8 0.0 8.1 0.0 0.9
|
|---|
| 18501 | 6 C f0 0.0 0.0 1.5 0.0 0.5 0.0
|
|---|
| 18502 | 6 C f+1 9.4 1.5 0.0 0.2 0.0 0.2
|
|---|
| 18503 | 6 C f-1 0.0 0.3 0.0 5.8 0.0 0.6
|
|---|
| 18504 | 6 C f+2 0.0 0.0 0.0 0.0 2.0 0.0
|
|---|
| 18505 | 6 C f-2 0.0 0.0 0.4 0.0 3.0 0.0
|
|---|
| 18506 | 6 C f+3 0.9 0.0 0.0 0.0 0.0 0.3
|
|---|
| 18507 | 6 C f-3 0.2 5.5 0.0 1.7 0.0 0.4
|
|---|
| 18508 | 7 H s 0.5 2.6 0.0 5.0 0.0 0.3
|
|---|
| 18509 | 7 H pz 0.0 0.0 0.1 0.0 0.8 0.0
|
|---|
| 18510 | 7 H px 0.4 1.9 0.0 1.8 0.0 0.2
|
|---|
| 18511 | 7 H py 0.1 1.2 0.0 2.2 0.0 0.0
|
|---|
| 18512 | 7 H dz2 0.1 0.8 0.0 0.8 0.0 0.0
|
|---|
| 18513 | 7 H dxz 0.0 0.0 0.0 0.0 0.9 0.0
|
|---|
| 18514 | 7 H dyz 0.0 0.0 0.1 0.0 0.1 0.0
|
|---|
| 18515 | 7 H dx2y2 0.8 2.8 0.0 0.0 0.0 0.0
|
|---|
| 18516 | 7 H dxy 0.4 1.6 0.0 1.9 0.0 0.1
|
|---|
| 18517 | 8 H s 3.3 0.8 0.1 0.1 3.5 2.3
|
|---|
| 18518 | 8 H pz 2.0 1.6 0.0 0.0 0.8 1.6
|
|---|
| 18519 | 8 H px 1.7 1.2 0.2 0.1 1.1 0.6
|
|---|
| 18520 | 8 H py 1.2 0.2 0.1 1.2 0.8 0.1
|
|---|
| 18521 | 8 H dz2 3.9 6.1 0.0 0.0 0.1 0.4
|
|---|
| 18522 | 8 H dxz 0.3 0.2 0.0 0.0 3.3 1.3
|
|---|
| 18523 | 8 H dyz 0.1 0.1 0.1 1.1 1.5 0.3
|
|---|
| 18524 | 8 H dx2y2 0.2 0.1 0.1 1.0 0.0 0.2
|
|---|
| 18525 | 8 H dxy 0.1 0.0 0.1 1.5 0.7 0.1
|
|---|
| 18526 | 9 H s 3.3 0.8 0.1 0.1 3.5 2.3
|
|---|
| 18527 | 9 H pz 2.0 1.6 0.0 0.0 0.8 1.6
|
|---|
| 18528 | 9 H px 1.7 1.2 0.2 0.1 1.1 0.6
|
|---|
| 18529 | 9 H py 1.2 0.2 0.1 1.2 0.8 0.1
|
|---|
| 18530 | 9 H dz2 3.9 6.1 0.0 0.0 0.1 0.4
|
|---|
| 18531 | 9 H dxz 0.3 0.2 0.0 0.0 3.3 1.3
|
|---|
| 18532 | 9 H dyz 0.1 0.1 0.1 1.1 1.5 0.3
|
|---|
| 18533 | 9 H dx2y2 0.2 0.1 0.1 1.0 0.0 0.2
|
|---|
| 18534 | 9 H dxy 0.1 0.0 0.1 1.5 0.7 0.1
|
|---|
| 18535 |
|
|---|
| 18536 | 294 295 296 297 298 299
|
|---|
| 18537 | 6.72850 6.75314 6.80237 7.01420 7.14847 7.19548
|
|---|
| 18538 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 18539 | -------- -------- -------- -------- -------- --------
|
|---|
| 18540 | 0 S s 0.0 0.0 0.0 0.0 13.0 9.5
|
|---|
| 18541 | 0 S px 0.0 0.0 0.0 0.0 0.3 0.2
|
|---|
| 18542 | 0 S py 0.0 0.0 0.0 0.0 0.2 0.2
|
|---|
| 18543 | 0 S dz2 0.0 0.0 0.0 0.0 36.2 36.3
|
|---|
| 18544 | 0 S dxy 0.0 0.0 0.0 0.0 0.1 0.4
|
|---|
| 18545 | 1 H s 0.0 0.0 0.0 0.0 0.3 0.1
|
|---|
| 18546 | 1 H px 0.0 0.0 0.1 0.0 0.6 0.5
|
|---|
| 18547 | 1 H py 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 18548 | 1 H dx2y2 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 18549 | 2 H s 0.0 0.0 0.0 0.0 0.3 0.1
|
|---|
| 18550 | 2 H py 0.0 0.0 0.0 0.0 0.2 0.1
|
|---|
| 18551 | 3 N s 0.0 0.8 1.5 0.0 1.6 3.0
|
|---|
| 18552 | 3 N pz 0.4 0.0 0.0 3.8 0.0 0.0
|
|---|
| 18553 | 3 N px 0.0 0.2 0.6 0.0 4.0 4.6
|
|---|
| 18554 | 3 N py 0.0 0.0 0.8 0.0 4.3 3.9
|
|---|
| 18555 | 3 N dz2 0.0 2.5 14.2 0.0 9.8 10.7
|
|---|
| 18556 | 3 N dxz 1.6 0.0 0.0 21.9 0.0 0.0
|
|---|
| 18557 | 3 N dyz 1.4 0.0 0.0 16.5 0.0 0.0
|
|---|
| 18558 | 3 N dx2y2 0.0 0.7 3.3 0.0 6.3 5.2
|
|---|
| 18559 | 3 N dxy 0.0 0.5 0.5 0.0 0.3 0.2
|
|---|
| 18560 | 3 N f0 1.7 0.0 0.0 0.5 0.0 0.0
|
|---|
| 18561 | 3 N f+1 0.0 5.8 23.1 0.0 1.8 2.0
|
|---|
| 18562 | 3 N f-1 0.0 2.6 1.1 0.0 0.2 0.1
|
|---|
| 18563 | 3 N f+2 4.0 0.0 0.0 11.6 0.0 0.0
|
|---|
| 18564 | 3 N f-2 2.9 0.0 0.0 6.6 0.0 0.0
|
|---|
| 18565 | 3 N f+3 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 18566 | 3 N f-3 0.0 0.1 1.2 0.0 0.0 0.2
|
|---|
| 18567 | 4 H s 0.2 1.7 5.4 7.4 1.4 1.9
|
|---|
| 18568 | 4 H pz 0.1 0.4 1.9 2.2 2.5 2.9
|
|---|
| 18569 | 4 H px 0.1 0.8 2.6 0.7 1.6 1.4
|
|---|
| 18570 | 4 H py 0.8 0.0 1.3 0.1 0.1 0.2
|
|---|
| 18571 | 4 H dz2 0.2 0.8 4.7 0.0 0.0 0.0
|
|---|
| 18572 | 4 H dxz 0.4 0.2 0.3 2.5 0.5 0.6
|
|---|
| 18573 | 4 H dyz 0.6 0.1 0.0 0.1 0.2 0.2
|
|---|
| 18574 | 4 H dx2y2 0.2 0.0 0.0 0.3 0.0 0.0
|
|---|
| 18575 | 4 H dxy 0.2 0.1 0.0 0.8 0.1 0.3
|
|---|
| 18576 | 5 H s 0.2 1.7 5.4 7.4 1.4 1.9
|
|---|
| 18577 | 5 H pz 0.1 0.4 1.9 2.2 2.5 2.9
|
|---|
| 18578 | 5 H px 0.1 0.8 2.6 0.7 1.6 1.4
|
|---|
| 18579 | 5 H py 0.8 0.0 1.3 0.1 0.1 0.2
|
|---|
| 18580 | 5 H dz2 0.2 0.8 4.7 0.0 0.0 0.0
|
|---|
| 18581 | 5 H dxz 0.4 0.2 0.3 2.5 0.5 0.6
|
|---|
| 18582 | 5 H dyz 0.6 0.1 0.0 0.1 0.2 0.2
|
|---|
| 18583 | 5 H dx2y2 0.2 0.0 0.0 0.3 0.0 0.0
|
|---|
| 18584 | 5 H dxy 0.2 0.1 0.0 0.8 0.1 0.3
|
|---|
| 18585 | 6 C s 0.0 0.1 0.1 0.0 0.4 0.3
|
|---|
| 18586 | 6 C pz 13.1 0.0 0.0 3.2 0.0 0.0
|
|---|
| 18587 | 6 C px 0.0 14.9 1.8 0.0 0.1 0.0
|
|---|
| 18588 | 6 C py 0.0 2.5 1.8 0.0 0.2 0.3
|
|---|
| 18589 | 6 C dz2 0.0 6.2 1.4 0.0 0.9 0.9
|
|---|
| 18590 | 6 C dxz 16.3 0.0 0.0 0.6 0.0 0.0
|
|---|
| 18591 | 6 C dyz 3.0 0.0 0.0 2.7 0.0 0.0
|
|---|
| 18592 | 6 C dx2y2 0.0 0.4 0.2 0.0 1.9 1.9
|
|---|
| 18593 | 6 C dxy 0.0 8.8 3.4 0.0 0.1 0.1
|
|---|
| 18594 | 6 C f0 0.1 0.0 0.0 0.1 0.0 0.0
|
|---|
| 18595 | 6 C f+1 0.0 0.1 0.4 0.0 0.3 0.2
|
|---|
| 18596 | 6 C f-1 0.0 1.4 0.1 0.0 0.3 0.4
|
|---|
| 18597 | 6 C f+2 2.4 0.0 0.0 0.8 0.0 0.0
|
|---|
| 18598 | 6 C f-2 2.0 0.0 0.0 0.6 0.0 0.0
|
|---|
| 18599 | 6 C f+3 0.0 0.1 0.1 0.0 0.5 0.4
|
|---|
| 18600 | 6 C f-3 0.0 0.4 0.4 0.0 0.4 0.4
|
|---|
| 18601 | 7 H s 0.0 9.0 2.4 0.0 0.1 0.0
|
|---|
| 18602 | 7 H pz 0.3 0.0 0.0 0.0 0.0 0.0
|
|---|
| 18603 | 7 H px 0.0 9.4 2.5 0.0 0.2 0.2
|
|---|
| 18604 | 7 H py 0.0 5.7 0.9 0.0 0.2 0.1
|
|---|
| 18605 | 7 H dz2 0.0 2.6 0.4 0.0 0.0 0.0
|
|---|
| 18606 | 7 H dxz 0.2 0.0 0.0 0.0 0.0 0.0
|
|---|
| 18607 | 7 H dx2y2 0.0 0.2 0.3 0.0 0.5 0.4
|
|---|
| 18608 | 7 H dxy 0.0 5.5 1.7 0.0 0.0 0.0
|
|---|
| 18609 | 8 H s 6.1 1.3 0.3 0.1 0.2 0.2
|
|---|
| 18610 | 8 H pz 8.5 1.4 0.5 0.2 0.1 0.0
|
|---|
| 18611 | 8 H px 2.9 1.0 0.4 0.3 0.0 0.1
|
|---|
| 18612 | 8 H py 0.3 0.1 0.1 0.1 0.1 0.2
|
|---|
| 18613 | 8 H dz2 2.1 0.2 0.0 0.0 0.1 0.1
|
|---|
| 18614 | 8 H dxz 2.3 1.1 0.2 0.3 0.0 0.0
|
|---|
| 18615 | 8 H dyz 0.1 0.1 0.0 0.0 0.0 0.1
|
|---|
| 18616 | 8 H dx2y2 0.3 0.2 0.0 0.0 0.0 0.0
|
|---|
| 18617 | 8 H dxy 0.0 0.1 0.0 0.2 0.1 0.1
|
|---|
| 18618 | 9 H s 6.1 1.3 0.3 0.1 0.2 0.2
|
|---|
| 18619 | 9 H pz 8.5 1.4 0.5 0.2 0.1 0.0
|
|---|
| 18620 | 9 H px 2.9 1.0 0.4 0.3 0.0 0.1
|
|---|
| 18621 | 9 H py 0.3 0.1 0.1 0.1 0.1 0.2
|
|---|
| 18622 | 9 H dz2 2.1 0.2 0.0 0.0 0.1 0.1
|
|---|
| 18623 | 9 H dxz 2.3 1.1 0.2 0.3 0.0 0.0
|
|---|
| 18624 | 9 H dyz 0.2 0.1 0.0 0.0 0.0 0.1
|
|---|
| 18625 | 9 H dx2y2 0.3 0.2 0.0 0.0 0.0 0.0
|
|---|
| 18626 | 9 H dxy 0.0 0.1 0.0 0.2 0.1 0.1
|
|---|
| 18627 |
|
|---|
| 18628 | 300 301 302 303 304 305
|
|---|
| 18629 | 7.46333 7.49551 7.60520 7.81520 8.51382 9.00390
|
|---|
| 18630 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 18631 | -------- -------- -------- -------- -------- --------
|
|---|
| 18632 | 0 S s 0.0 0.0 0.3 0.0 1.5 55.6
|
|---|
| 18633 | 0 S px 0.0 0.0 0.0 0.0 1.9 4.6
|
|---|
| 18634 | 0 S py 0.0 0.0 0.1 0.0 3.6 1.7
|
|---|
| 18635 | 0 S dz2 0.0 0.0 0.1 0.0 1.3 22.9
|
|---|
| 18636 | 0 S dxz 32.3 65.3 0.0 0.6 0.0 0.0
|
|---|
| 18637 | 0 S dyz 66.3 32.4 0.0 0.0 0.0 0.0
|
|---|
| 18638 | 0 S dx2y2 0.0 0.0 0.4 0.0 78.8 2.5
|
|---|
| 18639 | 0 S dxy 0.0 0.0 95.9 0.0 0.4 0.1
|
|---|
| 18640 | 0 S f+1 0.0 0.0 0.0 0.0 0.1 0.1
|
|---|
| 18641 | 0 S f-1 0.0 0.0 0.0 0.0 0.2 0.1
|
|---|
| 18642 | 0 S f+2 0.0 0.1 0.0 0.0 0.0 0.0
|
|---|
| 18643 | 0 S f+3 0.0 0.0 0.1 0.0 0.2 0.2
|
|---|
| 18644 | 0 S f-3 0.0 0.0 0.1 0.0 0.4 0.0
|
|---|
| 18645 | 1 H s 0.0 0.0 0.0 0.0 1.1 3.9
|
|---|
| 18646 | 1 H pz 0.1 0.3 0.0 0.0 0.0 0.0
|
|---|
| 18647 | 1 H px 0.0 0.0 0.1 0.0 1.3 2.5
|
|---|
| 18648 | 1 H py 0.0 0.0 0.3 0.0 0.0 0.0
|
|---|
| 18649 | 1 H dz2 0.0 0.0 0.0 0.0 0.2 0.4
|
|---|
| 18650 | 1 H dxz 0.3 0.6 0.0 0.0 0.0 0.0
|
|---|
| 18651 | 1 H dx2y2 0.0 0.0 0.0 0.0 1.0 1.1
|
|---|
| 18652 | 1 H dxy 0.0 0.0 1.0 0.0 0.0 0.0
|
|---|
| 18653 | 2 H s 0.0 0.0 0.0 0.0 3.0 1.4
|
|---|
| 18654 | 2 H pz 0.1 0.1 0.0 0.0 0.0 0.0
|
|---|
| 18655 | 2 H px 0.0 0.0 0.2 0.0 0.0 0.0
|
|---|
| 18656 | 2 H py 0.0 0.0 0.0 0.0 2.9 0.9
|
|---|
| 18657 | 2 H dz2 0.0 0.0 0.0 0.0 0.5 0.2
|
|---|
| 18658 | 2 H dyz 0.4 0.3 0.0 0.0 0.0 0.0
|
|---|
| 18659 | 2 H dx2y2 0.0 0.0 0.0 0.0 1.6 0.4
|
|---|
| 18660 | 2 H dxy 0.0 0.0 0.8 0.0 0.0 0.0
|
|---|
| 18661 | 3 N s 0.0 0.0 0.0 0.0 0.0 0.6
|
|---|
| 18662 | 3 N pz 0.0 0.1 0.0 22.1 0.0 0.0
|
|---|
| 18663 | 3 N dxz 0.0 0.1 0.0 25.9 0.0 0.0
|
|---|
| 18664 | 3 N dyz 0.0 0.0 0.0 4.4 0.0 0.0
|
|---|
| 18665 | 3 N f+2 0.0 0.0 0.0 2.6 0.0 0.0
|
|---|
| 18666 | 3 N f-2 0.0 0.0 0.0 1.5 0.0 0.0
|
|---|
| 18667 | 3 N f-3 0.0 0.0 0.0 0.0 0.0 0.1
|
|---|
| 18668 | 4 H s 0.0 0.1 0.0 6.3 0.0 0.1
|
|---|
| 18669 | 4 H pz 0.0 0.1 0.0 7.9 0.0 0.0
|
|---|
| 18670 | 4 H px 0.0 0.0 0.0 3.2 0.0 0.0
|
|---|
| 18671 | 4 H py 0.0 0.0 0.0 0.6 0.0 0.0
|
|---|
| 18672 | 4 H dz2 0.0 0.0 0.0 0.9 0.0 0.0
|
|---|
| 18673 | 4 H dxz 0.0 0.0 0.0 1.5 0.0 0.0
|
|---|
| 18674 | 4 H dyz 0.0 0.0 0.0 0.4 0.0 0.0
|
|---|
| 18675 | 4 H dxy 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 18676 | 5 H s 0.0 0.1 0.0 6.3 0.0 0.1
|
|---|
| 18677 | 5 H pz 0.0 0.1 0.0 7.9 0.0 0.0
|
|---|
| 18678 | 5 H px 0.0 0.0 0.0 3.2 0.0 0.0
|
|---|
| 18679 | 5 H py 0.0 0.0 0.0 0.6 0.0 0.0
|
|---|
| 18680 | 5 H dz2 0.0 0.0 0.0 0.9 0.0 0.0
|
|---|
| 18681 | 5 H dxz 0.0 0.0 0.0 1.5 0.0 0.0
|
|---|
| 18682 | 5 H dyz 0.0 0.0 0.0 0.4 0.0 0.0
|
|---|
| 18683 | 5 H dxy 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 18684 | 6 C pz 0.0 0.0 0.0 0.3 0.0 0.0
|
|---|
| 18685 | 6 C dyz 0.0 0.0 0.0 0.2 0.0 0.0
|
|---|
| 18686 |
|
|---|
| 18687 | 306 307
|
|---|
| 18688 | 17.00725 18.15695
|
|---|
| 18689 | 0.00000 0.00000
|
|---|
| 18690 | -------- --------
|
|---|
| 18691 | 3 N s 75.2 12.1
|
|---|
| 18692 | 3 N px 1.0 0.4
|
|---|
| 18693 | 3 N py 0.3 0.1
|
|---|
| 18694 | 3 N dz2 0.1 0.2
|
|---|
| 18695 | 3 N dx2y2 0.0 0.3
|
|---|
| 18696 | 3 N dxy 0.2 0.2
|
|---|
| 18697 | 3 N f+1 0.4 0.2
|
|---|
| 18698 | 3 N f-1 0.1 0.1
|
|---|
| 18699 | 4 H s 0.9 0.1
|
|---|
| 18700 | 4 H pz 1.1 0.2
|
|---|
| 18701 | 4 H px 0.5 0.1
|
|---|
| 18702 | 4 H py 0.0 0.1
|
|---|
| 18703 | 4 H dxz 0.2 0.0
|
|---|
| 18704 | 5 H s 0.9 0.1
|
|---|
| 18705 | 5 H pz 1.1 0.2
|
|---|
| 18706 | 5 H px 0.5 0.1
|
|---|
| 18707 | 5 H py 0.0 0.1
|
|---|
| 18708 | 5 H dxz 0.2 0.0
|
|---|
| 18709 | 6 C s 12.7 77.2
|
|---|
| 18710 | 6 C px 0.0 0.1
|
|---|
| 18711 | 6 C py 0.2 0.1
|
|---|
| 18712 | 6 C dz2 0.3 0.1
|
|---|
| 18713 | 6 C dx2y2 0.7 0.1
|
|---|
| 18714 | 6 C dxy 0.1 0.0
|
|---|
| 18715 | 6 C f+1 0.1 0.2
|
|---|
| 18716 | 6 C f-1 0.1 0.0
|
|---|
| 18717 | 6 C f+3 0.1 0.0
|
|---|
| 18718 | 6 C f-3 0.2 0.2
|
|---|
| 18719 | 7 H s 0.4 0.3
|
|---|
| 18720 | 7 H px 0.4 0.6
|
|---|
| 18721 | 7 H py 0.0 0.5
|
|---|
| 18722 | 7 H dxy 0.0 0.2
|
|---|
| 18723 | 8 H s 0.2 0.9
|
|---|
| 18724 | 8 H pz 0.3 0.8
|
|---|
| 18725 | 8 H px 0.1 0.4
|
|---|
| 18726 | 8 H dxz 0.0 0.1
|
|---|
| 18727 | 9 H s 0.2 0.9
|
|---|
| 18728 | 9 H pz 0.3 0.8
|
|---|
| 18729 | 9 H px 0.1 0.4
|
|---|
| 18730 | 9 H dxz 0.0 0.1
|
|---|
| 18731 |
|
|---|
| 18732 |
|
|---|
| 18733 | *****************************
|
|---|
| 18734 | * MAYER POPULATION ANALYSIS *
|
|---|
| 18735 | *****************************
|
|---|
| 18736 |
|
|---|
| 18737 | NA - Mulliken gross atomic population
|
|---|
| 18738 | ZA - Total nuclear charge
|
|---|
| 18739 | QA - Mulliken gross atomic charge
|
|---|
| 18740 | VA - Mayer's total valence
|
|---|
| 18741 | BVA - Mayer's bonded valence
|
|---|
| 18742 | FA - Mayer's free valence
|
|---|
| 18743 |
|
|---|
| 18744 | ATOM NA ZA QA VA BVA FA
|
|---|
| 18745 | 0 S 16.4610 16.0000 -0.4610 1.9608 1.9608 -0.0000
|
|---|
| 18746 | 1 H 0.6397 1.0000 0.3603 0.8293 0.8293 -0.0000
|
|---|
| 18747 | 2 H 0.9142 1.0000 0.0858 1.1013 1.1013 0.0000
|
|---|
| 18748 | 3 N 7.3927 7.0000 -0.3927 2.9756 2.9756 -0.0000
|
|---|
| 18749 | 4 H 0.9071 1.0000 0.0929 1.0874 1.0874 -0.0000
|
|---|
| 18750 | 5 H 0.9071 1.0000 0.0929 1.0874 1.0874 -0.0000
|
|---|
| 18751 | 6 C 6.8069 6.0000 -0.8069 3.5829 3.5829 0.0000
|
|---|
| 18752 | 7 H 0.6665 1.0000 0.3335 1.0101 1.0101 -0.0000
|
|---|
| 18753 | 8 H 0.6524 1.0000 0.3476 0.9771 0.9771 0.0000
|
|---|
| 18754 | 9 H 0.6524 1.0000 0.3476 0.9772 0.9772 -0.0000
|
|---|
| 18755 |
|
|---|
| 18756 | Mayer bond orders larger than 0.100000
|
|---|
| 18757 | B( 0-S , 1-H ) : 0.8320 B( 0-S , 2-H ) : 1.1026 B( 3-N , 4-H ) : 1.0428
|
|---|
| 18758 | B( 3-N , 5-H ) : 1.0428 B( 3-N , 6-C ) : 0.8470 B( 6-C , 7-H ) : 0.9008
|
|---|
| 18759 | B( 6-C , 8-H ) : 0.8836 B( 6-C , 9-H ) : 0.8836
|
|---|
| 18760 |
|
|---|
| 18761 | -------
|
|---|
| 18762 | TIMINGS
|
|---|
| 18763 | -------
|
|---|
| 18764 |
|
|---|
| 18765 | Total SCF time: 0 days 0 hours 0 min 2 sec
|
|---|
| 18766 |
|
|---|
| 18767 | Total time .... 2.965 sec
|
|---|
| 18768 | Sum of individual times .... 2.685 sec ( 90.6%)
|
|---|
| 18769 |
|
|---|
| 18770 | Fock matrix formation .... 2.532 sec ( 85.4%)
|
|---|
| 18771 | Diagonalization .... 0.019 sec ( 0.6%)
|
|---|
| 18772 | Density matrix formation .... 0.002 sec ( 0.1%)
|
|---|
| 18773 | Population analysis .... 0.082 sec ( 2.8%)
|
|---|
| 18774 | Initial guess .... 0.024 sec ( 0.8%)
|
|---|
| 18775 | Orbital Transformation .... 0.000 sec ( 0.0%)
|
|---|
| 18776 | Orbital Orthonormalization .... 0.016 sec ( 0.5%)
|
|---|
| 18777 | DIIS solution .... 0.009 sec ( 0.3%)
|
|---|
| 18778 | SOSCF solution .... 0.018 sec ( 0.6%)
|
|---|
| 18779 |
|
|---|
| 18780 | Maximum memory used throughout the entire SCF-calculation: 234.8 MB
|
|---|
| 18781 |
|
|---|
| 18782 |
|
|---|
| 18783 | ************************************************************
|
|---|
| 18784 | * Program running with 30 parallel MPI-processes *
|
|---|
| 18785 | * working on a common directory *
|
|---|
| 18786 | ************************************************************
|
|---|
| 18787 |
|
|---|
| 18788 |
|
|---|
| 18789 | --------------------------------------------------------------------------------
|
|---|
| 18790 | ORCA-MATRIX DRIVEN CI
|
|---|
| 18791 | --------------------------------------------------------------------------------
|
|---|
| 18792 |
|
|---|
| 18793 | --------------------------------
|
|---|
| 18794 | AUTOMATIC CHOICE OF INCORE LEVEL
|
|---|
| 18795 | --------------------------------
|
|---|
| 18796 |
|
|---|
| 18797 | Memory available ... 6000.00 MB
|
|---|
| 18798 | Memory needed for S+T ... 127.04 MB
|
|---|
| 18799 | Memory needed for J+K ... 254.38 MB
|
|---|
| 18800 | Memory needed for DIIS ... 1778.60 MB
|
|---|
| 18801 | Memory needed for 3-ext ... 2046.81 MB
|
|---|
| 18802 | Memory needed for 4-ext ... 27073.67 MB
|
|---|
| 18803 | Memory needed for triples ... 930.37 MB
|
|---|
| 18804 | -> Final InCoreLevel ... 4
|
|---|
| 18805 | -> check shows that triples correction can be computed
|
|---|
| 18806 |
|
|---|
| 18807 |
|
|---|
| 18808 | Wavefunction type
|
|---|
| 18809 | -----------------
|
|---|
| 18810 | Correlation treatment ... CCSD
|
|---|
| 18811 | Single excitations ... ON
|
|---|
| 18812 | Orbital optimization ... OFF
|
|---|
| 18813 | Calculation of Z vector ... OFF
|
|---|
| 18814 | Calculation of Brueckner orbitals ... OFF
|
|---|
| 18815 | Perturbative triple excitations ... ON
|
|---|
| 18816 | Calculation of F12 correction ... OFF
|
|---|
| 18817 | Frozen core treatment ... chemical core (14 el)
|
|---|
| 18818 | Reference Wavefunction ... RHF
|
|---|
| 18819 | Internal Orbitals: 7 ... 17 ( 11 MO's/ 22 electrons)
|
|---|
| 18820 | Virtual Orbitals: 18 ... 307 (290 MO's )
|
|---|
| 18821 | Number of AO's ... 308
|
|---|
| 18822 | Number of electrons ... 36
|
|---|
| 18823 | Number of correlated electrons ... 22
|
|---|
| 18824 |
|
|---|
| 18825 | Algorithmic settings
|
|---|
| 18826 | --------------------
|
|---|
| 18827 | Integral transformation ... AO direct full transformation
|
|---|
| 18828 | K(C) Formation ... FULL-MO TRAFO
|
|---|
| 18829 | Maximum number of iterations ... 50
|
|---|
| 18830 | Convergence tolerance (max. residuum) ... 1.000e-06
|
|---|
| 18831 | Level shift for amplitude update ... 2.000e-01
|
|---|
| 18832 | Maximum number of DIIS vectors ... 7
|
|---|
| 18833 | DIIS turned on at iteration ... 0
|
|---|
| 18834 | Damping before turning on DIIS ... 0.500
|
|---|
| 18835 | Damping after turning on DIIS ... 0.000
|
|---|
| 18836 | Pair specific amplitude update ... OFF
|
|---|
| 18837 | Natural orbital iterations ... OFF
|
|---|
| 18838 | Perturbative natural orbital generation ... OFF
|
|---|
| 18839 | Printlevel ... 2
|
|---|
| 18840 |
|
|---|
| 18841 | Memory handling:
|
|---|
| 18842 | ----------------
|
|---|
| 18843 | Maximum memory for working arrays ... 6000 MB
|
|---|
| 18844 | Data storage in matrix containers ... UNCOMPRESSED
|
|---|
| 18845 | Data type for integral storage ... DOUBLE
|
|---|
| 18846 | In-Core Storage of quantities:
|
|---|
| 18847 | Amplitudes+Sigma Vector ... YES
|
|---|
| 18848 | J+K operators ... YES
|
|---|
| 18849 | DIIS vectors ... YES
|
|---|
| 18850 | 3-external integrals ... YES
|
|---|
| 18851 | 4-external integrals ... NO
|
|---|
| 18852 |
|
|---|
| 18853 |
|
|---|
| 18854 | Initializing the integral package ... done
|
|---|
| 18855 | Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1
|
|---|
| 18856 |
|
|---|
| 18857 | --------------------------
|
|---|
| 18858 | CLOSED-SHELL FOCK OPERATOR
|
|---|
| 18859 | --------------------------
|
|---|
| 18860 |
|
|---|
| 18861 | Restoring SHARK [2] ... SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 18862 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 18863 | -> Initialize Partial General Contraction ... ok
|
|---|
| 18864 | -> Checking for pre-screening matrix
|
|---|
| 18865 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 18866 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 18867 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 18868 | -> Pre-screening check done
|
|---|
| 18869 | -> done initializing partial contraction
|
|---|
| 18870 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 18871 | -> Pre-screening successfully read from disk
|
|---|
| 18872 | -> Pre-screening set to shark
|
|---|
| 18873 | -> Redoing Shell Pair Data ... ok
|
|---|
| 18874 | ----------------------
|
|---|
| 18875 | SHARK INTEGRAL PACKAGE
|
|---|
| 18876 | ----------------------
|
|---|
| 18877 |
|
|---|
| 18878 | Number of atoms ... 10
|
|---|
| 18879 | Number of basis functions ... 345
|
|---|
| 18880 | Number of shells ... 135
|
|---|
| 18881 | Maximum angular momentum ... 3
|
|---|
| 18882 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 18883 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 18884 | Printlevel ... 2
|
|---|
| 18885 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 18886 | Coulomb Range Separation ... NOT USED
|
|---|
| 18887 | Exchange Range Separation ... NOT USED
|
|---|
| 18888 | Finite Nucleus Model ... NOT USED
|
|---|
| 18889 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 18890 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 18891 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 18892 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 18893 | Integral threshold ... 1.000000e-12
|
|---|
| 18894 | Primitive cut-off ... 1.000000e-14
|
|---|
| 18895 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 18896 |
|
|---|
| 18897 | ok
|
|---|
| 18898 | -> L=0 0 1 3: 0.024 sec done= 12579 (= 90.5%) skipped= 1316
|
|---|
| 18899 | -> L=0 1 0 3: 0.042 sec done= 24057 (= 85.9%) skipped= 3949
|
|---|
| 18900 | -> L=0 1 1 3: 0.035 sec done= 15355 (= 90.3%) skipped= 1645
|
|---|
| 18901 | -> L=0 1 2 2: 0.047 sec done= 19889 (= 91.0%) skipped= 1970
|
|---|
| 18902 | -> L=0 1 3 3: 0.007 sec done= 1510 (= 93.6%) skipped= 103
|
|---|
| 18903 | -> L=0 2 0 3: 0.036 sec done= 14992 (= 84.8%) skipped= 2689
|
|---|
| 18904 | -> L=0 2 1 3: 0.035 sec done= 9719 (= 90.3%) skipped= 1044
|
|---|
| 18905 | -> L=0 2 2 2: 0.049 sec done= 12498 (= 90.2%) skipped= 1353
|
|---|
| 18906 | -> L=0 3 0 3: 0.006 sec done= 1823 (= 80.3%) skipped= 447
|
|---|
| 18907 | -> L=0 3 1 1: 0.024 sec done= 8010 (= 86.8%) skipped= 1215
|
|---|
| 18908 | -> L=0 3 1 2: 0.038 sec done= 9634 (= 86.3%) skipped= 1532
|
|---|
| 18909 | -> L=0 3 1 3: 0.013 sec done= 2466 (= 86.2%) skipped= 396
|
|---|
| 18910 | -> L=0 3 2 2: 0.019 sec done= 3169 (= 86.2%) skipped= 509
|
|---|
| 18911 | -> L=1 1 1 2: 0.063 sec done= 20001 (= 93.3%) skipped= 1436
|
|---|
| 18912 | -> L=1 1 1 3: 0.020 sec done= 5122 (= 93.0%) skipped= 386
|
|---|
| 18913 | -> L=1 1 2 2: 0.031 sec done= 6635 (= 93.8%) skipped= 439
|
|---|
| 18914 | -> L=1 2 1 2: 0.059 sec done= 11601 (= 90.4%) skipped= 1235
|
|---|
| 18915 | -> L=1 2 1 3: 0.043 sec done= 6091 (= 91.8%) skipped= 547
|
|---|
| 18916 | -> L=1 2 2 2: 0.066 sec done= 7832 (= 91.9%) skipped= 686
|
|---|
| 18917 | -> L=1 3 1 3: 0.009 sec done= 806 (= 95.0%) skipped= 42
|
|---|
| 18918 | -> L=1 3 2 2: 0.026 sec done= 2176 (= 95.0%) skipped= 114
|
|---|
| 18919 | -> L=2 2 2 2: 0.021 sec done= 1328 (= 97.6%) skipped= 32
|
|---|
| 18920 | ->Total LIBINT loop time = 0.729 sec
|
|---|
| 18921 | -> L=0 0 0 0: 0.017 sec done= 51329 (= 89.8%) skipped= 5842
|
|---|
| 18922 | -> L=1 0 0 0: 0.046 sec done= 126736 (= 89.9%) skipped= 14255
|
|---|
| 18923 | -> L=1 0 1 0: 0.046 sec done= 76790 (= 89.3%) skipped= 9188
|
|---|
| 18924 | -> L=1 1 0 0: 0.021 sec done= 41522 (= 91.2%) skipped= 4030
|
|---|
| 18925 | -> L=1 1 1 0: 0.061 sec done= 50953 (= 91.1%) skipped= 4987
|
|---|
| 18926 | -> L=1 1 1 1: 0.014 sec done= 8092 (= 92.4%) skipped= 664
|
|---|
| 18927 | -> L=2 0 0 0: 0.036 sec done= 79649 (= 89.5%) skipped= 9339
|
|---|
| 18928 | -> L=2 0 1 0: 0.099 sec done= 97193 (= 88.9%) skipped= 12100
|
|---|
| 18929 | -> L=2 0 1 1: 0.048 sec done= 31328 (= 90.4%) skipped= 3338
|
|---|
| 18930 | -> L=2 0 2 0: 0.037 sec done= 29892 (= 87.8%) skipped= 4144
|
|---|
| 18931 | -> L=2 1 0 0: 0.032 sec done= 49439 (= 90.0%) skipped= 5491
|
|---|
| 18932 | -> L=2 1 1 0: 0.097 sec done= 60526 (= 89.7%) skipped= 6960
|
|---|
| 18933 | -> L=2 1 2 0: 0.089 sec done= 37915 (= 89.3%) skipped= 4528
|
|---|
| 18934 | -> L=2 2 0 0: 0.019 sec done= 17260 (= 92.7%) skipped= 1368
|
|---|
| 18935 | -> L=3 0 0 0: 0.011 sec done= 20366 (= 86.0%) skipped= 3326
|
|---|
| 18936 | -> L=3 2 0 0: 0.022 sec done= 8706 (= 93.2%) skipped= 638
|
|---|
| 18937 | -> L=3 2 1 0: 0.051 sec done= 10638 (= 92.7%) skipped= 841
|
|---|
| 18938 | -> L=3 2 1 1: 0.027 sec done= 3396 (= 93.9%) skipped= 220
|
|---|
| 18939 | -> L=3 2 2 0: 0.049 sec done= 6720 (= 93.4%) skipped= 476
|
|---|
| 18940 | -> L=3 2 2 1: 0.059 sec done= 4161 (= 95.4%) skipped= 200
|
|---|
| 18941 | -> L=3 2 2 2: 0.032 sec done= 1384 (= 96.5%) skipped= 50
|
|---|
| 18942 | -> L=3 2 3 0: 0.019 sec done= 1665 (= 89.2%) skipped= 202
|
|---|
| 18943 | -> L=3 2 3 1: 0.025 sec done= 1070 (= 95.5%) skipped= 50
|
|---|
| 18944 | -> L=3 2 3 2: 0.008 sec done= 305 (=100.0%) skipped= 0
|
|---|
| 18945 | -> L=3 3 0 0: 0.009 sec done= 1770 (= 94.0%) skipped= 113
|
|---|
| 18946 | -> L=3 3 1 1: 0.008 sec done= 693 (= 95.5%) skipped= 33
|
|---|
| 18947 | -> L=3 3 2 0: 0.015 sec done= 1392 (= 96.4%) skipped= 52
|
|---|
| 18948 | -> L=3 3 2 1: 0.019 sec done= 855 (= 97.8%) skipped= 19
|
|---|
| 18949 | -> L=3 3 2 2: 0.011 sec done= 282 (= 97.9%) skipped= 6
|
|---|
| 18950 | -> L=3 3 3 0: 0.006 sec done= 347 (= 92.0%) skipped= 30
|
|---|
| 18951 | -> L=3 3 3 1: 0.008 sec done= 219 (= 96.9%) skipped= 7
|
|---|
| 18952 | -> L=3 3 3 2: 0.005 sec done= 139 (= 96.5%) skipped= 5
|
|---|
| 18953 | -> L=3 3 3 3: 0.000 sec done= 1 (=100.0%) skipped= 0
|
|---|
| 18954 | ->Total SHARK integral loop time = 1.045 sec
|
|---|
| 18955 | Recanonicalizing the internal orbitals
|
|---|
| 18956 | Recanonicalizing the virtual orbitals
|
|---|
| 18957 | Time needed for Fock operator ... 1.954 sec
|
|---|
| 18958 | Reference energy ... -493.972381541
|
|---|
| 18959 | <ss|**>:
|
|---|
| 18960 | ------------------------------
|
|---|
| 18961 | PARTIAL COULOMB TRANSFORMATION
|
|---|
| 18962 | ------------------------------
|
|---|
| 18963 |
|
|---|
| 18964 | Transformation type ... one-operator
|
|---|
| 18965 | Dimension of the basis ... 308
|
|---|
| 18966 | Number of internal MOs ... 301 (7-307)
|
|---|
| 18967 | Pair cutoff ... 0.000e+00 Eh
|
|---|
| 18968 | Number of AO pairs included in the trafo ... 47586
|
|---|
| 18969 | Total Number of distinct AO pairs ... 47586
|
|---|
| 18970 | Memory devoted for trafo ... 6000.0 MB
|
|---|
| 18971 | Max. Number of MO pairs treated together ... 16526
|
|---|
| 18972 | Max. Number of MOs treated per batch ... 53
|
|---|
| 18973 | Number Format for Storage ... Double (8 Byte)
|
|---|
| 18974 | AO-integral source ... DIRECT
|
|---|
| 18975 | Integral package used ... LIBINT
|
|---|
| 18976 |
|
|---|
| 18977 | Starting integral evaluation:
|
|---|
| 18978 | 5642082 b 0 skpd 0.513 s ( 0.000 ms/b)
|
|---|
| 18979 | <sp|**>: 8486199 b 0 skpd 0.977 s ( 0.000 ms/b)
|
|---|
| 18980 | <sd|**>: <sf|**>: 5959377 b 0 skpd 0.968 s ( 0.000 ms/b)
|
|---|
| 18981 | <pp|**>: 1517247 b 0 skpd 0.413 s ( 0.000 ms/b)
|
|---|
| 18982 | 3357558 b 0 skpd 0.907 s ( 0.000 ms/b)
|
|---|
| 18983 | <pd|**>: 4563279 b 0 skpd 1.842 s ( 0.000 ms/b)
|
|---|
| 18984 | <pf|**>: 1165338 b 0 skpd 0.744 s ( 0.001 ms/b)
|
|---|
| 18985 | <dd|**>: 1644165 b 0 skpd 1.112 s ( 0.001 ms/b)
|
|---|
| 18986 | <df|**>: 824967 b 0 skpd 0.852 s ( 0.001 ms/b)
|
|---|
| 18987 | <ff|**>: 121149 b 0 skpd 0.235 s ( 0.002 ms/b)
|
|---|
| 18988 | Closing buffer AOJ (15.72 GB; CompressionRatio= 1.00)
|
|---|
| 18989 | Collecting buffer AOJ
|
|---|
| 18990 | ... done with AO integral generation
|
|---|
| 18991 | Number of MO pairs included in the trafo ... 45451
|
|---|
| 18992 | ... Now sorting integrals
|
|---|
| 18993 | IBATCH = 1 of 1
|
|---|
| 18994 | Closing buffer JAO (16.11 GB; CompressionRatio= 1.00)
|
|---|
| 18995 | Collecting buffer JAO
|
|---|
| 18996 | TOTAL TIME for half transformation ... 20.976 sec
|
|---|
| 18997 | AO-integral generation ... 3.416 sec
|
|---|
| 18998 | Half transformation ... 5.168 sec
|
|---|
| 18999 | J-integral sorting ... 11.101 sec
|
|---|
| 19000 |
|
|---|
| 19001 | -------------------------- SECOND HALF TRANSFORMATION --------------------------
|
|---|
| 19002 | Formation of (pq|rs) ... ok ( 7.523 sec)
|
|---|
| 19003 | Integral sorting ... ok ( 78.603 sec)
|
|---|
| 19004 |
|
|---|
| 19005 | ------------------
|
|---|
| 19006 | CLOSED SHELL GUESS
|
|---|
| 19007 | ------------------
|
|---|
| 19008 |
|
|---|
| 19009 | Initial guess performed in 0.156 sec
|
|---|
| 19010 | E(0) ... -493.972381541
|
|---|
| 19011 | E(MP2) ... -0.613555373
|
|---|
| 19012 | Initial E(tot) ... -494.585936914
|
|---|
| 19013 | <T|T> ... 0.200801576
|
|---|
| 19014 | Number of pairs included ... 66
|
|---|
| 19015 | Total number of pairs ... 66
|
|---|
| 19016 |
|
|---|
| 19017 | ------------------------------------------------
|
|---|
| 19018 | RHF COUPLED CLUSTER ITERATIONS
|
|---|
| 19019 | ------------------------------------------------
|
|---|
| 19020 |
|
|---|
| 19021 | Number of amplitudes to be optimized ... 5553790
|
|---|
| 19022 |
|
|---|
| 19023 | Iter E(tot) E(Corr) Delta-E Residual Time
|
|---|
| 19024 | 0 -494.585936914 -0.613555373 0.000000000 0.008503562 5.83
|
|---|
| 19025 | *** Turning on DIIS ***
|
|---|
| 19026 | 1 -494.612158191 -0.639776650 -0.026221277 0.001410078 7.72
|
|---|
| 19027 | 2 -494.627609705 -0.655228164 -0.015451514 0.000801657 7.26
|
|---|
| 19028 | 3 -494.630891606 -0.658510065 -0.003281901 0.000331188 7.41
|
|---|
| 19029 | 4 -494.631441894 -0.659060352 -0.000550287 0.000157195 7.79
|
|---|
| 19030 | 5 -494.631517211 -0.659135670 -0.000075318 0.000077813 7.53
|
|---|
| 19031 | 6 -494.631532438 -0.659150897 -0.000015227 0.000038643 7.63
|
|---|
| 19032 | 7 -494.631534464 -0.659152923 -0.000002026 0.000016638 7.75
|
|---|
| 19033 | 8 -494.631534691 -0.659153150 -0.000000227 0.000006671 7.65
|
|---|
| 19034 | 9 -494.631534613 -0.659153072 0.000000078 0.000003176 7.58
|
|---|
| 19035 | 10 -494.631534638 -0.659153097 -0.000000025 0.000001640 7.60
|
|---|
| 19036 | 11 -494.631534639 -0.659153098 -0.000000001 0.000000767 7.75
|
|---|
| 19037 | --- The Coupled-Cluster iterations have converged ---
|
|---|
| 19038 |
|
|---|
| 19039 | ----------------------
|
|---|
| 19040 | COUPLED CLUSTER ENERGY
|
|---|
| 19041 | ----------------------
|
|---|
| 19042 |
|
|---|
| 19043 | E(0) ... -493.972381541
|
|---|
| 19044 | E(CORR) ... -0.659153098
|
|---|
| 19045 | E(TOT) ... -494.631534639
|
|---|
| 19046 | Singles Norm <S|S>**1/2 ... 0.044711656
|
|---|
| 19047 | T1 diagnostic ... 0.009532557
|
|---|
| 19048 |
|
|---|
| 19049 | ------------------
|
|---|
| 19050 | LARGEST AMPLITUDES
|
|---|
| 19051 | ------------------
|
|---|
| 19052 | 17-> 84 17-> 84 0.015899
|
|---|
| 19053 | 17-> 41 17-> 41 0.013558
|
|---|
| 19054 | 15-> 35 15-> 35 0.013328
|
|---|
| 19055 | 17-> 86 17-> 86 0.012914
|
|---|
| 19056 | 15-> 36 15-> 36 0.011791
|
|---|
| 19057 | 15-> 41 15-> 41 0.011311
|
|---|
| 19058 | 17-> 81 17-> 81 0.011117
|
|---|
| 19059 | 10-> 66 10-> 66 0.011038
|
|---|
| 19060 | 12-> 72 12-> 72 0.010799
|
|---|
| 19061 | 15-> 38 15-> 38 0.010726
|
|---|
| 19062 | 15-> 35 15-> 38 0.009869
|
|---|
| 19063 | 15-> 38 15-> 35 0.009869
|
|---|
| 19064 | 17-> 47 17-> 47 0.009680
|
|---|
| 19065 | 15-> 38 15-> 36 0.009268
|
|---|
| 19066 | 15-> 36 15-> 38 0.009268
|
|---|
| 19067 | 17-> 39 17-> 39 0.009241
|
|---|
| 19068 |
|
|---|
| 19069 |
|
|---|
| 19070 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|---|
| 19071 | ! Warning: Densities are linearized densities ! !
|
|---|
| 19072 | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|---|
| 19073 |
|
|---|
| 19074 | Trace of internal density part = -0.492605338
|
|---|
| 19075 | Trace of external density part = 0.492605338
|
|---|
| 19076 | ----------------------
|
|---|
| 19077 | RHF TRIPLES CORRECTION (Algorithm 1)
|
|---|
| 19078 | ----------------------
|
|---|
| 19079 |
|
|---|
| 19080 | Multiplier for the singles contribution ... 1.000000000
|
|---|
| 19081 |
|
|---|
| 19082 | 10% done
|
|---|
| 19083 | 20% done
|
|---|
| 19084 | 30% done
|
|---|
| 19085 | 40% done
|
|---|
| 19086 | 50% done
|
|---|
| 19087 | 60% done
|
|---|
| 19088 | 70% done
|
|---|
| 19089 |
|
|---|
| 19090 | Triples Correction (T) ... -0.025391072
|
|---|
| 19091 | Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015))
|
|---|
| 19092 | E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD)
|
|---|
| 19093 | f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000
|
|---|
| 19094 | Scaled triples correction (T) ... -0.025391072
|
|---|
| 19095 |
|
|---|
| 19096 | Final correlation energy ... -0.684544170
|
|---|
| 19097 | E(CCSD) ... -494.631534639
|
|---|
| 19098 | E(CCSD(T)) ... -494.656925711
|
|---|
| 19099 |
|
|---|
| 19100 | NORM = 1.248301801 sqrt= 1.117274273
|
|---|
| 19101 | W(HF) = 0.801088326
|
|---|
| 19102 | ------------------------------------------------------------------------------
|
|---|
| 19103 | ORCA POPULATION ANALYSIS
|
|---|
| 19104 | ------------------------------------------------------------------------------
|
|---|
| 19105 | Input electron density ... ma.h2s-opt-freq-ccsdt-tz-mo2.mdcip
|
|---|
| 19106 | BaseName (.gbw .S,...) ... ma.h2s-opt-freq-ccsdt-tz-mo2
|
|---|
| 19107 |
|
|---|
| 19108 | ********************************
|
|---|
| 19109 | * MULLIKEN POPULATION ANALYSIS *
|
|---|
| 19110 | ********************************
|
|---|
| 19111 |
|
|---|
| 19112 | -----------------------
|
|---|
| 19113 | MULLIKEN ATOMIC CHARGES
|
|---|
| 19114 | -----------------------
|
|---|
| 19115 | 0 S : -0.478744
|
|---|
| 19116 | 1 H : 0.339019
|
|---|
| 19117 | 2 H : 0.112627
|
|---|
| 19118 | 3 N : -0.364664
|
|---|
| 19119 | 4 H : 0.100767
|
|---|
| 19120 | 5 H : 0.100765
|
|---|
| 19121 | 6 C : -0.860725
|
|---|
| 19122 | 7 H : 0.330416
|
|---|
| 19123 | 8 H : 0.360280
|
|---|
| 19124 | 9 H : 0.360259
|
|---|
| 19125 | Sum of atomic charges: -0.0000000
|
|---|
| 19126 |
|
|---|
| 19127 | --------------------------------
|
|---|
| 19128 | MULLIKEN REDUCED ORBITAL CHARGES
|
|---|
| 19129 | --------------------------------
|
|---|
| 19130 | 0 S s : 5.819093 s : 5.819093
|
|---|
| 19131 | pz : 3.886891 p : 10.438154
|
|---|
| 19132 | px : 3.322158
|
|---|
| 19133 | py : 3.229105
|
|---|
| 19134 | dz2 : 0.038535 d : 0.201718
|
|---|
| 19135 | dxz : 0.021935
|
|---|
| 19136 | dyz : 0.021118
|
|---|
| 19137 | dx2y2 : 0.102007
|
|---|
| 19138 | dxy : 0.018123
|
|---|
| 19139 | f0 : 0.002439 f : 0.019780
|
|---|
| 19140 | f+1 : 0.003825
|
|---|
| 19141 | f-1 : 0.003876
|
|---|
| 19142 | f+2 : 0.001790
|
|---|
| 19143 | f-2 : 0.001599
|
|---|
| 19144 | f+3 : 0.003286
|
|---|
| 19145 | f-3 : 0.002965
|
|---|
| 19146 | 1 H s : 0.627633 s : 0.627633
|
|---|
| 19147 | pz : 0.018152 p : 0.019210
|
|---|
| 19148 | px : -0.001520
|
|---|
| 19149 | py : 0.002578
|
|---|
| 19150 | dz2 : 0.001569 d : 0.014138
|
|---|
| 19151 | dxz : 0.004890
|
|---|
| 19152 | dyz : 0.000302
|
|---|
| 19153 | dx2y2 : 0.005268
|
|---|
| 19154 | dxy : 0.002108
|
|---|
| 19155 | 2 H s : 0.804248 s : 0.804248
|
|---|
| 19156 | pz : 0.036659 p : 0.077102
|
|---|
| 19157 | px : 0.011969
|
|---|
| 19158 | py : 0.028475
|
|---|
| 19159 | dz2 : 0.000042 d : 0.006023
|
|---|
| 19160 | dxz : 0.000244
|
|---|
| 19161 | dyz : 0.003377
|
|---|
| 19162 | dx2y2 : 0.001604
|
|---|
| 19163 | dxy : 0.000757
|
|---|
| 19164 | 3 N s : 3.573067 s : 3.573067
|
|---|
| 19165 | pz : 1.078547 p : 3.709283
|
|---|
| 19166 | px : 1.404400
|
|---|
| 19167 | py : 1.226336
|
|---|
| 19168 | dz2 : 0.013336 d : 0.074649
|
|---|
| 19169 | dxz : 0.018540
|
|---|
| 19170 | dyz : 0.008328
|
|---|
| 19171 | dx2y2 : 0.025799
|
|---|
| 19172 | dxy : 0.008646
|
|---|
| 19173 | f0 : 0.000516 f : 0.007664
|
|---|
| 19174 | f+1 : 0.001137
|
|---|
| 19175 | f-1 : 0.000811
|
|---|
| 19176 | f+2 : 0.001776
|
|---|
| 19177 | f-2 : 0.000487
|
|---|
| 19178 | f+3 : 0.001641
|
|---|
| 19179 | f-3 : 0.001295
|
|---|
| 19180 | 4 H s : 0.784430 s : 0.784430
|
|---|
| 19181 | pz : 0.011326 p : 0.097522
|
|---|
| 19182 | px : 0.046511
|
|---|
| 19183 | py : 0.039686
|
|---|
| 19184 | dz2 : 0.003503 d : 0.017280
|
|---|
| 19185 | dxz : 0.003288
|
|---|
| 19186 | dyz : 0.005131
|
|---|
| 19187 | dx2y2 : 0.002520
|
|---|
| 19188 | dxy : 0.002837
|
|---|
| 19189 | 5 H s : 0.784423 s : 0.784423
|
|---|
| 19190 | pz : 0.011336 p : 0.097531
|
|---|
| 19191 | px : 0.046510
|
|---|
| 19192 | py : 0.039684
|
|---|
| 19193 | dz2 : 0.003505 d : 0.017281
|
|---|
| 19194 | dxz : 0.003285
|
|---|
| 19195 | dyz : 0.005135
|
|---|
| 19196 | dx2y2 : 0.002518
|
|---|
| 19197 | dxy : 0.002839
|
|---|
| 19198 | 6 C s : 3.267365 s : 3.267365
|
|---|
| 19199 | pz : 1.276026 p : 3.369348
|
|---|
| 19200 | px : 1.242766
|
|---|
| 19201 | py : 0.850556
|
|---|
| 19202 | dz2 : 0.042359 d : 0.206002
|
|---|
| 19203 | dxz : 0.056709
|
|---|
| 19204 | dyz : 0.009782
|
|---|
| 19205 | dx2y2 : 0.020735
|
|---|
| 19206 | dxy : 0.076417
|
|---|
| 19207 | f0 : 0.001268 f : 0.018010
|
|---|
| 19208 | f+1 : 0.003164
|
|---|
| 19209 | f-1 : 0.001752
|
|---|
| 19210 | f+2 : 0.004044
|
|---|
| 19211 | f-2 : 0.001345
|
|---|
| 19212 | f+3 : 0.001357
|
|---|
| 19213 | f-3 : 0.005081
|
|---|
| 19214 | 7 H s : 0.606137 s : 0.606137
|
|---|
| 19215 | pz : 0.017897 p : 0.059733
|
|---|
| 19216 | px : 0.026811
|
|---|
| 19217 | py : 0.015025
|
|---|
| 19218 | dz2 : -0.000719 d : 0.003714
|
|---|
| 19219 | dxz : 0.002597
|
|---|
| 19220 | dyz : 0.001209
|
|---|
| 19221 | dx2y2 : 0.001078
|
|---|
| 19222 | dxy : -0.000450
|
|---|
| 19223 | 8 H s : 0.591826 s : 0.591826
|
|---|
| 19224 | pz : 0.015881 p : 0.044893
|
|---|
| 19225 | px : 0.017790
|
|---|
| 19226 | py : 0.011222
|
|---|
| 19227 | dz2 : 0.001552 d : 0.003001
|
|---|
| 19228 | dxz : -0.000586
|
|---|
| 19229 | dyz : 0.000504
|
|---|
| 19230 | dx2y2 : 0.000476
|
|---|
| 19231 | dxy : 0.001055
|
|---|
| 19232 | 9 H s : 0.591834 s : 0.591834
|
|---|
| 19233 | pz : 0.015882 p : 0.044905
|
|---|
| 19234 | px : 0.017792
|
|---|
| 19235 | py : 0.011231
|
|---|
| 19236 | dz2 : 0.001552 d : 0.003001
|
|---|
| 19237 | dxz : -0.000583
|
|---|
| 19238 | dyz : 0.000504
|
|---|
| 19239 | dx2y2 : 0.000476
|
|---|
| 19240 | dxy : 0.001053
|
|---|
| 19241 |
|
|---|
| 19242 | ------------------------
|
|---|
| 19243 | MULLIKEN OVERLAP CHARGES
|
|---|
| 19244 | ------------------------
|
|---|
| 19245 | B( 0-S , 1-H ) : -0.0633 B( 0-S , 2-H ) : 0.4499 B( 1-H , 2-H ) : -0.2510
|
|---|
| 19246 | B( 3-N , 4-H ) : 0.4014 B( 3-N , 5-H ) : 0.4014 B( 3-N , 6-C ) : -0.2649
|
|---|
| 19247 | B( 4-H , 5-H ) : -0.1088 B( 6-C , 7-H ) : 0.2908 B( 6-C , 8-H ) : 0.2231
|
|---|
| 19248 | B( 6-C , 9-H ) : 0.2232 B( 7-H , 8-H ) : -0.0901 B( 7-H , 9-H ) : -0.0902
|
|---|
| 19249 |
|
|---|
| 19250 |
|
|---|
| 19251 |
|
|---|
| 19252 | *******************************
|
|---|
| 19253 | * LOEWDIN POPULATION ANALYSIS *
|
|---|
| 19254 | *******************************
|
|---|
| 19255 |
|
|---|
| 19256 | ----------------------
|
|---|
| 19257 | LOEWDIN ATOMIC CHARGES
|
|---|
| 19258 | ----------------------
|
|---|
| 19259 | 0 S : 1.323252
|
|---|
| 19260 | 1 H : -0.725677
|
|---|
| 19261 | 2 H : -0.645171
|
|---|
| 19262 | 3 N : 0.782834
|
|---|
| 19263 | 4 H : -0.311233
|
|---|
| 19264 | 5 H : -0.311227
|
|---|
| 19265 | 6 C : 0.417793
|
|---|
| 19266 | 7 H : -0.171595
|
|---|
| 19267 | 8 H : -0.179491
|
|---|
| 19268 | 9 H : -0.179484
|
|---|
| 19269 |
|
|---|
| 19270 | -------------------------------
|
|---|
| 19271 | LOEWDIN REDUCED ORBITAL CHARGES
|
|---|
| 19272 | -------------------------------
|
|---|
| 19273 | 0 S s : 4.996575 s : 4.996575
|
|---|
| 19274 | pz : 3.336083 p : 9.376735
|
|---|
| 19275 | px : 3.029268
|
|---|
| 19276 | py : 3.011383
|
|---|
| 19277 | dz2 : 0.052512 d : 0.251348
|
|---|
| 19278 | dxz : 0.021376
|
|---|
| 19279 | dyz : 0.020612
|
|---|
| 19280 | dx2y2 : 0.131459
|
|---|
| 19281 | dxy : 0.025390
|
|---|
| 19282 | f0 : 0.002247 f : 0.052091
|
|---|
| 19283 | f+1 : 0.007686
|
|---|
| 19284 | f-1 : 0.008200
|
|---|
| 19285 | f+2 : 0.002006
|
|---|
| 19286 | f-2 : 0.001573
|
|---|
| 19287 | f+3 : 0.014089
|
|---|
| 19288 | f-3 : 0.016290
|
|---|
| 19289 | 1 H s : 0.709504 s : 0.709504
|
|---|
| 19290 | pz : 0.173624 p : 0.622665
|
|---|
| 19291 | px : 0.325126
|
|---|
| 19292 | py : 0.123915
|
|---|
| 19293 | dz2 : 0.037509 d : 0.393508
|
|---|
| 19294 | dxz : 0.134231
|
|---|
| 19295 | dyz : 0.001363
|
|---|
| 19296 | dx2y2 : 0.096673
|
|---|
| 19297 | dxy : 0.123732
|
|---|
| 19298 | 2 H s : 0.782904 s : 0.782904
|
|---|
| 19299 | pz : 0.185206 p : 0.550064
|
|---|
| 19300 | px : 0.122277
|
|---|
| 19301 | py : 0.242581
|
|---|
| 19302 | dz2 : 0.025825 d : 0.312203
|
|---|
| 19303 | dxz : 0.000841
|
|---|
| 19304 | dyz : 0.116511
|
|---|
| 19305 | dx2y2 : 0.068837
|
|---|
| 19306 | dxy : 0.100189
|
|---|
| 19307 | 3 N s : 2.674607 s : 2.674607
|
|---|
| 19308 | pz : 0.947448 p : 2.963915
|
|---|
| 19309 | px : 1.061908
|
|---|
| 19310 | py : 0.954559
|
|---|
| 19311 | dz2 : 0.056862 d : 0.450261
|
|---|
| 19312 | dxz : 0.089545
|
|---|
| 19313 | dyz : 0.101132
|
|---|
| 19314 | dx2y2 : 0.098801
|
|---|
| 19315 | dxy : 0.103922
|
|---|
| 19316 | f0 : 0.015590 f : 0.128383
|
|---|
| 19317 | f+1 : 0.015215
|
|---|
| 19318 | f-1 : 0.010815
|
|---|
| 19319 | f+2 : 0.022929
|
|---|
| 19320 | f-2 : 0.012707
|
|---|
| 19321 | f+3 : 0.031296
|
|---|
| 19322 | f-3 : 0.019832
|
|---|
| 19323 | 4 H s : 0.596776 s : 0.596776
|
|---|
| 19324 | pz : 0.158322 p : 0.428159
|
|---|
| 19325 | px : 0.157786
|
|---|
| 19326 | py : 0.112051
|
|---|
| 19327 | dz2 : 0.094934 d : 0.286298
|
|---|
| 19328 | dxz : 0.068755
|
|---|
| 19329 | dyz : 0.053305
|
|---|
| 19330 | dx2y2 : 0.034770
|
|---|
| 19331 | dxy : 0.034535
|
|---|
| 19332 | 5 H s : 0.596783 s : 0.596783
|
|---|
| 19333 | pz : 0.158313 p : 0.428154
|
|---|
| 19334 | px : 0.157813
|
|---|
| 19335 | py : 0.112028
|
|---|
| 19336 | dz2 : 0.094928 d : 0.286290
|
|---|
| 19337 | dxz : 0.068746
|
|---|
| 19338 | dyz : 0.053318
|
|---|
| 19339 | dx2y2 : 0.034757
|
|---|
| 19340 | dxy : 0.034541
|
|---|
| 19341 | 6 C s : 2.455255 s : 2.455255
|
|---|
| 19342 | pz : 0.784231 p : 2.229400
|
|---|
| 19343 | px : 0.776247
|
|---|
| 19344 | py : 0.668922
|
|---|
| 19345 | dz2 : 0.095118 d : 0.647827
|
|---|
| 19346 | dxz : 0.104857
|
|---|
| 19347 | dyz : 0.107705
|
|---|
| 19348 | dx2y2 : 0.128799
|
|---|
| 19349 | dxy : 0.211348
|
|---|
| 19350 | f0 : 0.027452 f : 0.249725
|
|---|
| 19351 | f+1 : 0.021512
|
|---|
| 19352 | f-1 : 0.022915
|
|---|
| 19353 | f+2 : 0.041006
|
|---|
| 19354 | f-2 : 0.019761
|
|---|
| 19355 | f+3 : 0.050764
|
|---|
| 19356 | f-3 : 0.066316
|
|---|
| 19357 | 7 H s : 0.649214 s : 0.649214
|
|---|
| 19358 | pz : 0.089211 p : 0.310057
|
|---|
| 19359 | px : 0.130533
|
|---|
| 19360 | py : 0.090313
|
|---|
| 19361 | dz2 : 0.015233 d : 0.212324
|
|---|
| 19362 | dxz : 0.067686
|
|---|
| 19363 | dyz : 0.019161
|
|---|
| 19364 | dx2y2 : 0.071282
|
|---|
| 19365 | dxy : 0.038962
|
|---|
| 19366 | 8 H s : 0.638756 s : 0.638756
|
|---|
| 19367 | pz : 0.133160 p : 0.316290
|
|---|
| 19368 | px : 0.109680
|
|---|
| 19369 | py : 0.073450
|
|---|
| 19370 | dz2 : 0.077890 d : 0.224445
|
|---|
| 19371 | dxz : 0.049474
|
|---|
| 19372 | dyz : 0.036674
|
|---|
| 19373 | dx2y2 : 0.028483
|
|---|
| 19374 | dxy : 0.031924
|
|---|
| 19375 | 9 H s : 0.638759 s : 0.638759
|
|---|
| 19376 | pz : 0.133158 p : 0.316283
|
|---|
| 19377 | px : 0.109664
|
|---|
| 19378 | py : 0.073461
|
|---|
| 19379 | dz2 : 0.077886 d : 0.224441
|
|---|
| 19380 | dxz : 0.049491
|
|---|
| 19381 | dyz : 0.036655
|
|---|
| 19382 | dx2y2 : 0.028501
|
|---|
| 19383 | dxy : 0.031908
|
|---|
| 19384 |
|
|---|
| 19385 | ---------------------------------
|
|---|
| 19386 | LOEWDIN BOND ORDERS (THRESH 0.050000)
|
|---|
| 19387 | ---------------------------------
|
|---|
| 19388 | B( 0-S , 1-H ) : 1.6718 B( 0-S , 2-H ) : 1.7551 B( 0-S , 3-N ) : 0.0958
|
|---|
| 19389 | B( 0-S , 6-C ) : 0.0585 B( 1-H , 2-H ) : 0.4798 B( 1-H , 3-N ) : 0.1738
|
|---|
| 19390 | B( 1-H , 6-C ) : 0.0706 B( 3-N , 4-H ) : 1.1376 B( 3-N , 5-H ) : 1.1376
|
|---|
| 19391 | B( 3-N , 6-C ) : 1.3313 B( 3-N , 7-H ) : 0.2440 B( 3-N , 8-H ) : 0.2578
|
|---|
| 19392 | B( 3-N , 9-H ) : 0.2578 B( 4-H , 5-H ) : 0.3508 B( 4-H , 6-C ) : 0.3206
|
|---|
| 19393 | B( 4-H , 8-H ) : 0.0532 B( 5-H , 6-C ) : 0.3206 B( 5-H , 9-H ) : 0.0532
|
|---|
| 19394 | B( 6-C , 7-H ) : 0.8642 B( 6-C , 8-H ) : 0.8563 B( 6-C , 9-H ) : 0.8563
|
|---|
| 19395 | B( 7-H , 8-H ) : 0.2667 B( 7-H , 9-H ) : 0.2667 B( 8-H , 9-H ) : 0.2681
|
|---|
| 19396 |
|
|---|
| 19397 |
|
|---|
| 19398 |
|
|---|
| 19399 | *****************************
|
|---|
| 19400 | * MAYER POPULATION ANALYSIS *
|
|---|
| 19401 | *****************************
|
|---|
| 19402 |
|
|---|
| 19403 | NA - Mulliken gross atomic population
|
|---|
| 19404 | ZA - Total nuclear charge
|
|---|
| 19405 | QA - Mulliken gross atomic charge
|
|---|
| 19406 | VA - Mayer's total valence
|
|---|
| 19407 | BVA - Mayer's bonded valence
|
|---|
| 19408 | FA - Mayer's free valence
|
|---|
| 19409 |
|
|---|
| 19410 | ATOM NA ZA QA VA BVA FA
|
|---|
| 19411 | 0 S 16.4787 16.0000 -0.4787 2.4710 1.8044 0.6666
|
|---|
| 19412 | 1 H 0.6610 1.0000 0.3390 0.8674 0.8009 0.0666
|
|---|
| 19413 | 2 H 0.8874 1.0000 0.1126 1.1022 1.0179 0.0842
|
|---|
| 19414 | 3 N 7.3647 7.0000 -0.3647 3.2590 2.8536 0.4054
|
|---|
| 19415 | 4 H 0.8992 1.0000 0.1008 1.0959 1.0205 0.0754
|
|---|
| 19416 | 5 H 0.8992 1.0000 0.1008 1.0959 1.0205 0.0754
|
|---|
| 19417 | 6 C 6.8607 6.0000 -0.8607 3.6958 3.3446 0.3512
|
|---|
| 19418 | 7 H 0.6696 1.0000 0.3304 1.0067 0.9396 0.0671
|
|---|
| 19419 | 8 H 0.6397 1.0000 0.3603 0.9589 0.8941 0.0648
|
|---|
| 19420 | 9 H 0.6397 1.0000 0.3603 0.9589 0.8941 0.0648
|
|---|
| 19421 |
|
|---|
| 19422 | Mayer bond orders larger than 0.100000
|
|---|
| 19423 | B( 0-S , 1-H ) : 0.7637 B( 0-S , 2-H ) : 1.0101 B( 3-N , 4-H ) : 0.9765
|
|---|
| 19424 | B( 3-N , 5-H ) : 0.9765 B( 3-N , 6-C ) : 0.8287 B( 6-C , 7-H ) : 0.8396
|
|---|
| 19425 | B( 6-C , 8-H ) : 0.8031 B( 6-C , 9-H ) : 0.8031
|
|---|
| 19426 |
|
|---|
| 19427 |
|
|---|
| 19428 |
|
|---|
| 19429 | --------------------------------------------------------------------------------
|
|---|
| 19430 | TIMINGS
|
|---|
| 19431 | --------------------------------------------------------------------------------
|
|---|
| 19432 |
|
|---|
| 19433 |
|
|---|
| 19434 | Total execution time ... 247.781 sec
|
|---|
| 19435 |
|
|---|
| 19436 | Fock Matrix Formation ... 1.954 sec ( 0.8%)
|
|---|
| 19437 | Initial Guess ... 0.156 sec ( 0.1%)
|
|---|
| 19438 | DIIS Solver ... 6.608 sec ( 2.7%)
|
|---|
| 19439 | State Vector Update ... 0.390 sec ( 0.2%)
|
|---|
| 19440 | Sigma-vector construction ... 82.493 sec ( 33.3%)
|
|---|
| 19441 | <0|H|D> ... 0.022 sec ( 0.0% of sigma)
|
|---|
| 19442 | <D|H|D>(0-ext) ... 0.720 sec ( 0.9% of sigma)
|
|---|
| 19443 | <D|H|D>(2-ext Fock) ... 0.077 sec ( 0.1% of sigma)
|
|---|
| 19444 | <D|H|D>(2-ext) ... 3.356 sec ( 4.1% of sigma)
|
|---|
| 19445 | <D|H|D>(4-ext) ... 22.317 sec ( 27.1% of sigma)
|
|---|
| 19446 | <D|H|D>(4-ext-corr) ... 15.630 sec ( 18.9% of sigma)
|
|---|
| 19447 | <S|H|0> ... 0.040 sec ( 0.0% of sigma)
|
|---|
| 19448 | <S|H|S> ... 0.062 sec ( 0.1% of sigma)
|
|---|
| 19449 | <S|H|D>(1-ext) ... 0.197 sec ( 0.2% of sigma)
|
|---|
| 19450 | <D|H|S>(1-ext) ... 0.393 sec ( 0.5% of sigma)
|
|---|
| 19451 | <S|H|D>(3-ext) ... 4.681 sec ( 5.7% of sigma)
|
|---|
| 19452 | Fock-dressing ... 17.481 sec ( 21.2% of sigma)
|
|---|
| 19453 | (ik|jl)-dressing ... 0.529 sec ( 0.6% of sigma)
|
|---|
| 19454 | (ij|ab),(ia|jb)-dressing ... 14.894 sec ( 18.1% of sigma)
|
|---|
| 19455 | Pair energies ... 0.034 sec ( 0.0% of sigma)
|
|---|
| 19456 | Total Time for computing (T) ... 32.945 sec ( 13.3% of ALL)
|
|---|
| 19457 | I/O of integral and amplitudes ... 5.492 sec ( 16.7% of (T))
|
|---|
| 19458 | N**6 sorting step ... 8.626 sec ( 26.2% of (T))
|
|---|
| 19459 | External N**7 contributions ... 12.086 sec ( 36.7% of (T))
|
|---|
| 19460 | Internal N**7 contributions ... 1.876 sec ( 5.7% of (T))
|
|---|
| 19461 | N**6 triples energy contributions ... 4.865 sec ( 14.8% of (T))
|
|---|
| 19462 | One-particle density matrix ... 0.029 sec ( 0.0%)
|
|---|
| 19463 |
|
|---|
| 19464 |
|
|---|
| 19465 | Maximum memory used throughout the entire MDCI-calculation: 8563.5 MB
|
|---|
| 19466 |
|
|---|
| 19467 | ------------------------- --------------------
|
|---|
| 19468 | FINAL SINGLE POINT ENERGY -494.656925711490
|
|---|
| 19469 | ------------------------- --------------------
|
|---|
| 19470 |
|
|---|
| 19471 | *** OPTIMIZATION RUN DONE ***
|
|---|
| 19472 |
|
|---|
| 19473 | ***************************************
|
|---|
| 19474 | * ORCA property calculations *
|
|---|
| 19475 | ***************************************
|
|---|
| 19476 |
|
|---|
| 19477 | ---------------------
|
|---|
| 19478 | Active property flags
|
|---|
| 19479 | ---------------------
|
|---|
| 19480 | (+) Dipole Moment
|
|---|
| 19481 |
|
|---|
| 19482 |
|
|---|
| 19483 | ------------------------------------------------------------------------------
|
|---|
| 19484 | ORCA ELECTRIC PROPERTIES CALCULATION
|
|---|
| 19485 | ------------------------------------------------------------------------------
|
|---|
| 19486 |
|
|---|
| 19487 | Dipole Moment Calculation ... on
|
|---|
| 19488 | Quadrupole Moment Calculation ... off
|
|---|
| 19489 | Polarizability Calculation ... off
|
|---|
| 19490 | GBWName ... ma.h2s-opt-freq-ccsdt-tz-mo2.gbw
|
|---|
| 19491 | Electron density ... ma.h2s-opt-freq-ccsdt-tz-mo2.scfp
|
|---|
| 19492 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 19493 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 19494 | -> Initialize Partial General Contraction ... ok
|
|---|
| 19495 | -> Checking for pre-screening matrix
|
|---|
| 19496 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 19497 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 19498 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 19499 | -> Pre-screening check done
|
|---|
| 19500 | -> done initializing partial contraction
|
|---|
| 19501 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 19502 | -> Pre-screening successfully read from disk
|
|---|
| 19503 | -> Pre-screening set to shark
|
|---|
| 19504 | -> Redoing Shell Pair Data ... ok
|
|---|
| 19505 | ----------------------
|
|---|
| 19506 | SHARK INTEGRAL PACKAGE
|
|---|
| 19507 | ----------------------
|
|---|
| 19508 |
|
|---|
| 19509 | Number of atoms ... 10
|
|---|
| 19510 | Number of basis functions ... 345
|
|---|
| 19511 | Number of shells ... 135
|
|---|
| 19512 | Maximum angular momentum ... 3
|
|---|
| 19513 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 19514 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 19515 | Printlevel ... 2
|
|---|
| 19516 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 19517 | Coulomb Range Separation ... NOT USED
|
|---|
| 19518 | Exchange Range Separation ... NOT USED
|
|---|
| 19519 | Finite Nucleus Model ... NOT USED
|
|---|
| 19520 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 19521 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 19522 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 19523 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 19524 | Integral threshold ... 1.000000e-12
|
|---|
| 19525 | Primitive cut-off ... 1.000000e-14
|
|---|
| 19526 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 19527 |
|
|---|
| 19528 | The origin for moment calculation is the CENTER OF MASS = ( 2.978775, -1.191655 0.000476)
|
|---|
| 19529 |
|
|---|
| 19530 | -------------
|
|---|
| 19531 | DIPOLE MOMENT
|
|---|
| 19532 | -------------
|
|---|
| 19533 | X Y Z
|
|---|
| 19534 | Electronic contribution: -5.41392 2.21112 -0.00122
|
|---|
| 19535 | Nuclear contribution : 6.52758 -2.28552 0.00143
|
|---|
| 19536 | -----------------------------------------
|
|---|
| 19537 | Total Dipole Moment : 1.11366 -0.07440 0.00022
|
|---|
| 19538 | -----------------------------------------
|
|---|
| 19539 | Magnitude (a.u.) : 1.11614
|
|---|
| 19540 | Magnitude (Debye) : 2.83700
|
|---|
| 19541 |
|
|---|
| 19542 |
|
|---|
| 19543 |
|
|---|
| 19544 | --------------------
|
|---|
| 19545 | Rotational spectrum
|
|---|
| 19546 | --------------------
|
|---|
| 19547 |
|
|---|
| 19548 | Rotational constants in cm-1: 0.685696 0.081224 0.074478
|
|---|
| 19549 | Rotational constants in MHz : 20556.634552 2435.022514 2232.804614
|
|---|
| 19550 |
|
|---|
| 19551 | Dipole components along the rotational axes:
|
|---|
| 19552 | x,y,z [a.u.] : -1.045891 0.389711 0.000178
|
|---|
| 19553 | x,y,z [Debye]: -2.658444 0.990568 0.000453
|
|---|
| 19554 |
|
|---|
| 19555 |
|
|---|
| 19556 |
|
|---|
| 19557 | *** MDCI DENSITY ***
|
|---|
| 19558 |
|
|---|
| 19559 | ------------------------------------------------------------------------------
|
|---|
| 19560 | ORCA ELECTRIC PROPERTIES CALCULATION
|
|---|
| 19561 | ------------------------------------------------------------------------------
|
|---|
| 19562 |
|
|---|
| 19563 | Dipole Moment Calculation ... on
|
|---|
| 19564 | Quadrupole Moment Calculation ... off
|
|---|
| 19565 | Polarizability Calculation ... off
|
|---|
| 19566 | GBWName ... ma.h2s-opt-freq-ccsdt-tz-mo2.gbw
|
|---|
| 19567 | Electron density ... ma.h2s-opt-freq-ccsdt-tz-mo2.mdcip
|
|---|
| 19568 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 19569 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 19570 | -> Initialize Partial General Contraction ... ok
|
|---|
| 19571 | -> Checking for pre-screening matrix
|
|---|
| 19572 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 19573 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 19574 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 19575 | -> Pre-screening check done
|
|---|
| 19576 | -> done initializing partial contraction
|
|---|
| 19577 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 19578 | -> Pre-screening successfully read from disk
|
|---|
| 19579 | -> Pre-screening set to shark
|
|---|
| 19580 | -> Redoing Shell Pair Data ... ok
|
|---|
| 19581 | ----------------------
|
|---|
| 19582 | SHARK INTEGRAL PACKAGE
|
|---|
| 19583 | ----------------------
|
|---|
| 19584 |
|
|---|
| 19585 | Number of atoms ... 10
|
|---|
| 19586 | Number of basis functions ... 345
|
|---|
| 19587 | Number of shells ... 135
|
|---|
| 19588 | Maximum angular momentum ... 3
|
|---|
| 19589 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 19590 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 19591 | Printlevel ... 2
|
|---|
| 19592 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 19593 | Coulomb Range Separation ... NOT USED
|
|---|
| 19594 | Exchange Range Separation ... NOT USED
|
|---|
| 19595 | Finite Nucleus Model ... NOT USED
|
|---|
| 19596 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 19597 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 19598 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 19599 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 19600 | Integral threshold ... 1.000000e-12
|
|---|
| 19601 | Primitive cut-off ... 1.000000e-14
|
|---|
| 19602 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 19603 |
|
|---|
| 19604 | The origin for moment calculation is the CENTER OF MASS = ( 2.978775, -1.191655 0.000476)
|
|---|
| 19605 |
|
|---|
| 19606 | -------------
|
|---|
| 19607 | DIPOLE MOMENT
|
|---|
| 19608 | -------------
|
|---|
| 19609 | X Y Z
|
|---|
| 19610 | Electronic contribution: -5.44963 2.18628 -0.00122
|
|---|
| 19611 | Nuclear contribution : 6.52758 -2.28552 0.00143
|
|---|
| 19612 | -----------------------------------------
|
|---|
| 19613 | Total Dipole Moment : 1.07794 -0.09924 0.00021
|
|---|
| 19614 | -----------------------------------------
|
|---|
| 19615 | Magnitude (a.u.) : 1.08250
|
|---|
| 19616 | Magnitude (Debye) : 2.75150
|
|---|
| 19617 |
|
|---|
| 19618 |
|
|---|
| 19619 |
|
|---|
| 19620 | --------------------
|
|---|
| 19621 | Rotational spectrum
|
|---|
| 19622 | --------------------
|
|---|
| 19623 |
|
|---|
| 19624 | Rotational constants in cm-1: 0.685696 0.081224 0.074478
|
|---|
| 19625 | Rotational constants in MHz : 20556.634552 2435.022514 2232.804614
|
|---|
| 19626 |
|
|---|
| 19627 | Dipole components along the rotational axes:
|
|---|
| 19628 | x,y,z [a.u.] : -1.023539 0.352391 0.000163
|
|---|
| 19629 | x,y,z [Debye]: -2.601629 0.895708 0.000413
|
|---|
| 19630 |
|
|---|
| 19631 |
|
|---|
| 19632 |
|
|---|
| 19633 | ----------------------------------------------------------------------------
|
|---|
| 19634 | ORCA NUMERICAL FREQUENCIES
|
|---|
| 19635 | (30-process run)
|
|---|
| 19636 | ----------------------------------------------------------------------------
|
|---|
| 19637 |
|
|---|
| 19638 | Number of atoms ... 10
|
|---|
| 19639 | Central differences ... used
|
|---|
| 19640 | Number of displacements ... 60
|
|---|
| 19641 | Numerical increment ... 5.000e-03 bohr
|
|---|
| 19642 | IR-spectrum generation ... on
|
|---|
| 19643 | Raman-spectrum generation ... off
|
|---|
| 19644 | Surface Crossing Hessian ... off
|
|---|
| 19645 |
|
|---|
| 19646 | The output will be reduced. Please look at the following files:
|
|---|
| 19647 | SCF program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastscf
|
|---|
| 19648 | Integral program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastint
|
|---|
| 19649 | Gradient program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastgrad
|
|---|
| 19650 | Dipole moment program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastmom
|
|---|
| 19651 | AutoCI program output ... >ma.h2s-opt-freq-ccsdt-tz-mo2.lastautoci
|
|---|
| 19652 |
|
|---|
| 19653 | << Calculating on displaced geometry 13 (of 54) >>
|
|---|
| 19654 | << Calculating on displaced geometry 9 (of 54) >>
|
|---|
| 19655 | << Calculating on displaced geometry 15 (of 54) >>
|
|---|
| 19656 | << Calculating on displaced geometry 21 (of 54) >>
|
|---|
| 19657 | << Calculating on displaced geometry 16 (of 54) >>
|
|---|
| 19658 | << Calculating on displaced geometry 17 (of 54) >>
|
|---|
| 19659 | << Calculating on displaced geometry 27 (of 54) >>
|
|---|
| 19660 | << Calculating on displaced geometry 10 (of 54) >>
|
|---|
| 19661 | << Calculating on displaced geometry 8 (of 54) >>
|
|---|
| 19662 | << Calculating on displaced geometry 1 (of 54) >>
|
|---|
| 19663 | << Calculating on displaced geometry 24 (of 54) >>
|
|---|
| 19664 | << Calculating on displaced geometry 6 (of 54) >>
|
|---|
| 19665 | << Calculating on displaced geometry 23 (of 54) >>
|
|---|
| 19666 | << Calculating on displaced geometry 14 (of 54) >>
|
|---|
| 19667 | << Calculating on displaced geometry 3 (of 54) >>
|
|---|
| 19668 | << Calculating on displaced geometry 20 (of 54) >>
|
|---|
| 19669 | << Calculating on displaced geometry 22 (of 54) >>
|
|---|
| 19670 | << Calculating on displaced geometry 30 (of 54) >>
|
|---|
| 19671 | << Calculating on displaced geometry 29 (of 54) >>
|
|---|
| 19672 | << Calculating on displaced geometry 7 (of 54) >>
|
|---|
| 19673 | << Calculating on displaced geometry 2 (of 54) >>
|
|---|
| 19674 | << Calculating on displaced geometry 5 (of 54) >>
|
|---|
| 19675 | << Calculating on displaced geometry 12 (of 54) >>
|
|---|
| 19676 | << Calculating on displaced geometry 11 (of 54) >>
|
|---|
| 19677 | << Calculating on displaced geometry 4 (of 54) >>
|
|---|
| 19678 | << Calculating on displaced geometry 19 (of 54) >>
|
|---|
| 19679 | << Calculating on displaced geometry 18 (of 54) >>
|
|---|
| 19680 | << Calculating on displaced geometry 28 (of 54) >>
|
|---|
| 19681 | << Calculating on displaced geometry 26 (of 54) >>
|
|---|
| 19682 | << Calculating on displaced geometry 25 (of 54) >>
|
|---|
| 19683 | << Calculating on displaced geometry 31 (of 54) >>
|
|---|
| 19684 | << Calculating on displaced geometry 32 (of 54) >>
|
|---|
| 19685 | << Calculating on displaced geometry 33 (of 54) >>
|
|---|
| 19686 | << Calculating on displaced geometry 34 (of 54) >>
|
|---|
| 19687 | << Calculating on displaced geometry 35 (of 54) >>
|
|---|
| 19688 | << Calculating on displaced geometry 36 (of 54) >>
|
|---|
| 19689 | << Calculating on displaced geometry 37 (of 54) >>
|
|---|
| 19690 | << Calculating on displaced geometry 38 (of 54) >>
|
|---|
| 19691 | << Calculating on displaced geometry 39 (of 54) >>
|
|---|
| 19692 | << Calculating on displaced geometry 40 (of 54) >>
|
|---|
| 19693 | << Calculating on displaced geometry 41 (of 54) >>
|
|---|
| 19694 | << Calculating on displaced geometry 42 (of 54) >>
|
|---|
| 19695 | << Calculating on displaced geometry 43 (of 54) >>
|
|---|
| 19696 | << Calculating on displaced geometry 44 (of 54) >>
|
|---|
| 19697 | << Calculating on displaced geometry 45 (of 54) >>
|
|---|
| 19698 | << Calculating on displaced geometry 46 (of 54) >>
|
|---|
| 19699 | << Calculating on displaced geometry 47 (of 54) >>
|
|---|
| 19700 | << Calculating on displaced geometry 48 (of 54) >>
|
|---|
| 19701 | << Calculating on displaced geometry 49 (of 54) >>
|
|---|
| 19702 | << Calculating on displaced geometry 50 (of 54) >>
|
|---|
| 19703 | << Calculating on displaced geometry 51 (of 54) >>
|
|---|
| 19704 | << Calculating on displaced geometry 52 (of 54) >>
|
|---|
| 19705 | << Calculating on displaced geometry 53 (of 54) >>
|
|---|
| 19706 | << Calculating on displaced geometry 54 (of 54) >>
|
|---|
| 19707 | << Calculating on displaced geometry 12 (of 60) >>
|
|---|
| 19708 | << Calculating on displaced geometry 4 (of 60) >>
|
|---|
| 19709 | << Calculating on displaced geometry 3 (of 60) >>
|
|---|
| 19710 | << Calculating on displaced geometry 2 (of 60) >>
|
|---|
| 19711 | << Calculating on displaced geometry 9 (of 60) >>
|
|---|
| 19712 | << Calculating on displaced geometry 1 (of 60) >>
|
|---|
| 19713 | << Calculating on displaced geometry 16 (of 60) >>
|
|---|
| 19714 | << Calculating on displaced geometry 7 (of 60) >>
|
|---|
| 19715 | << Calculating on displaced geometry 10 (of 60) >>
|
|---|
| 19716 | << Calculating on displaced geometry 11 (of 60) >>
|
|---|
| 19717 | << Calculating on displaced geometry 15 (of 60) >>
|
|---|
| 19718 | << Calculating on displaced geometry 8 (of 60) >>
|
|---|
| 19719 | << Calculating on displaced geometry 5 (of 60) >>
|
|---|
| 19720 | << Calculating on displaced geometry 13 (of 60) >>
|
|---|
| 19721 | << Calculating on displaced geometry 6 (of 60) >>
|
|---|
| 19722 | << Calculating on displaced geometry 14 (of 60) >>
|
|---|
| 19723 | << Calculating on displaced geometry 20 (of 60) >>
|
|---|
| 19724 | << Calculating on displaced geometry 23 (of 60) >>
|
|---|
| 19725 | << Calculating on displaced geometry 18 (of 60) >>
|
|---|
| 19726 | << Calculating on displaced geometry 17 (of 60) >>
|
|---|
| 19727 | << Calculating on displaced geometry 19 (of 60) >>
|
|---|
| 19728 | << Calculating on displaced geometry 21 (of 60) >>
|
|---|
| 19729 | << Calculating on displaced geometry 24 (of 60) >>
|
|---|
| 19730 | << Calculating on displaced geometry 26 (of 60) >>
|
|---|
| 19731 | << Calculating on displaced geometry 25 (of 60) >>
|
|---|
| 19732 | << Calculating on displaced geometry 28 (of 60) >>
|
|---|
| 19733 | << Calculating on displaced geometry 27 (of 60) >>
|
|---|
| 19734 | << Calculating on displaced geometry 29 (of 60) >>
|
|---|
| 19735 | << Calculating on displaced geometry 30 (of 60) >>
|
|---|
| 19736 | << Calculating on displaced geometry 22 (of 60) >>
|
|---|
| 19737 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 19738 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 19739 | -> Initialize Partial General Contraction ... ok
|
|---|
| 19740 | -> Checking for pre-screening matrix
|
|---|
| 19741 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 19742 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 19743 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 19744 | -> Pre-screening check done
|
|---|
| 19745 | -> done initializing partial contraction
|
|---|
| 19746 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 19747 | -> Pre-screening successfully read from disk
|
|---|
| 19748 | -> Pre-screening set to shark
|
|---|
| 19749 | -> Redoing Shell Pair Data ... ok
|
|---|
| 19750 | ----------------------
|
|---|
| 19751 | SHARK INTEGRAL PACKAGE
|
|---|
| 19752 | ----------------------
|
|---|
| 19753 |
|
|---|
| 19754 | Number of atoms ... 10
|
|---|
| 19755 | Number of basis functions ... 345
|
|---|
| 19756 | Number of shells ... 135
|
|---|
| 19757 | Maximum angular momentum ... 3
|
|---|
| 19758 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 19759 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 19760 | Printlevel ... 2
|
|---|
| 19761 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 19762 | Coulomb Range Separation ... NOT USED
|
|---|
| 19763 | Exchange Range Separation ... NOT USED
|
|---|
| 19764 | Finite Nucleus Model ... NOT USED
|
|---|
| 19765 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 19766 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 19767 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 19768 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 19769 | Integral threshold ... 1.000000e-12
|
|---|
| 19770 | Primitive cut-off ... 1.000000e-14
|
|---|
| 19771 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 19772 |
|
|---|
| 19773 | << Calculating on displaced geometry 31 (of 60) >>
|
|---|
| 19774 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 19775 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 19776 | -> Initialize Partial General Contraction ... ok
|
|---|
| 19777 | -> Checking for pre-screening matrix
|
|---|
| 19778 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 19779 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 19780 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 19781 | -> Pre-screening check done
|
|---|
| 19782 | -> done initializing partial contraction
|
|---|
| 19783 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 19784 | -> Pre-screening successfully read from disk
|
|---|
| 19785 | -> Pre-screening set to shark
|
|---|
| 19786 | -> Redoing Shell Pair Data ... ok
|
|---|
| 19787 | ----------------------
|
|---|
| 19788 | SHARK INTEGRAL PACKAGE
|
|---|
| 19789 | ----------------------
|
|---|
| 19790 |
|
|---|
| 19791 | Number of atoms ... 10
|
|---|
| 19792 | Number of basis functions ... 345
|
|---|
| 19793 | Number of shells ... 135
|
|---|
| 19794 | Maximum angular momentum ... 3
|
|---|
| 19795 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 19796 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 19797 | Printlevel ... 2
|
|---|
| 19798 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 19799 | Coulomb Range Separation ... NOT USED
|
|---|
| 19800 | Exchange Range Separation ... NOT USED
|
|---|
| 19801 | Finite Nucleus Model ... NOT USED
|
|---|
| 19802 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 19803 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 19804 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 19805 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 19806 | Integral threshold ... 1.000000e-12
|
|---|
| 19807 | Primitive cut-off ... 1.000000e-14
|
|---|
| 19808 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 19809 |
|
|---|
| 19810 | << Calculating on displaced geometry 32 (of 60) >>
|
|---|
| 19811 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 19812 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 19813 | -> Initialize Partial General Contraction ... ok
|
|---|
| 19814 | -> Checking for pre-screening matrix
|
|---|
| 19815 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 19816 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 19817 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 19818 | -> Pre-screening check done
|
|---|
| 19819 | -> done initializing partial contraction
|
|---|
| 19820 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 19821 | -> Pre-screening successfully read from disk
|
|---|
| 19822 | -> Pre-screening set to shark
|
|---|
| 19823 | -> Redoing Shell Pair Data ... ok
|
|---|
| 19824 | ----------------------
|
|---|
| 19825 | SHARK INTEGRAL PACKAGE
|
|---|
| 19826 | ----------------------
|
|---|
| 19827 |
|
|---|
| 19828 | Number of atoms ... 10
|
|---|
| 19829 | Number of basis functions ... 345
|
|---|
| 19830 | Number of shells ... 135
|
|---|
| 19831 | Maximum angular momentum ... 3
|
|---|
| 19832 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 19833 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 19834 | Printlevel ... 2
|
|---|
| 19835 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 19836 | Coulomb Range Separation ... NOT USED
|
|---|
| 19837 | Exchange Range Separation ... NOT USED
|
|---|
| 19838 | Finite Nucleus Model ... NOT USED
|
|---|
| 19839 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 19840 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 19841 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 19842 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 19843 | Integral threshold ... 1.000000e-12
|
|---|
| 19844 | Primitive cut-off ... 1.000000e-14
|
|---|
| 19845 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 19846 |
|
|---|
| 19847 | << Calculating on displaced geometry 33 (of 60) >>
|
|---|
| 19848 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 19849 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 19850 | -> Initialize Partial General Contraction ... ok
|
|---|
| 19851 | -> Checking for pre-screening matrix
|
|---|
| 19852 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 19853 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 19854 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 19855 | -> Pre-screening check done
|
|---|
| 19856 | -> done initializing partial contraction
|
|---|
| 19857 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 19858 | -> Pre-screening successfully read from disk
|
|---|
| 19859 | -> Pre-screening set to shark
|
|---|
| 19860 | -> Redoing Shell Pair Data ... ok
|
|---|
| 19861 | ----------------------
|
|---|
| 19862 | SHARK INTEGRAL PACKAGE
|
|---|
| 19863 | ----------------------
|
|---|
| 19864 |
|
|---|
| 19865 | Number of atoms ... 10
|
|---|
| 19866 | Number of basis functions ... 345
|
|---|
| 19867 | Number of shells ... 135
|
|---|
| 19868 | Maximum angular momentum ... 3
|
|---|
| 19869 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 19870 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 19871 | Printlevel ... 2
|
|---|
| 19872 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 19873 | Coulomb Range Separation ... NOT USED
|
|---|
| 19874 | Exchange Range Separation ... NOT USED
|
|---|
| 19875 | Finite Nucleus Model ... NOT USED
|
|---|
| 19876 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 19877 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 19878 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 19879 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 19880 | Integral threshold ... 1.000000e-12
|
|---|
| 19881 | Primitive cut-off ... 1.000000e-14
|
|---|
| 19882 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 19883 |
|
|---|
| 19884 | << Calculating on displaced geometry 34 (of 60) >>
|
|---|
| 19885 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 19886 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 19887 | -> Initialize Partial General Contraction ... ok
|
|---|
| 19888 | -> Checking for pre-screening matrix
|
|---|
| 19889 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 19890 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 19891 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 19892 | -> Pre-screening check done
|
|---|
| 19893 | -> done initializing partial contraction
|
|---|
| 19894 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 19895 | -> Pre-screening successfully read from disk
|
|---|
| 19896 | -> Pre-screening set to shark
|
|---|
| 19897 | -> Redoing Shell Pair Data ... ok
|
|---|
| 19898 | ----------------------
|
|---|
| 19899 | SHARK INTEGRAL PACKAGE
|
|---|
| 19900 | ----------------------
|
|---|
| 19901 |
|
|---|
| 19902 | Number of atoms ... 10
|
|---|
| 19903 | Number of basis functions ... 345
|
|---|
| 19904 | Number of shells ... 135
|
|---|
| 19905 | Maximum angular momentum ... 3
|
|---|
| 19906 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 19907 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 19908 | Printlevel ... 2
|
|---|
| 19909 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 19910 | Coulomb Range Separation ... NOT USED
|
|---|
| 19911 | Exchange Range Separation ... NOT USED
|
|---|
| 19912 | Finite Nucleus Model ... NOT USED
|
|---|
| 19913 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 19914 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 19915 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 19916 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 19917 | Integral threshold ... 1.000000e-12
|
|---|
| 19918 | Primitive cut-off ... 1.000000e-14
|
|---|
| 19919 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 19920 |
|
|---|
| 19921 | << Calculating on displaced geometry 35 (of 60) >>
|
|---|
| 19922 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 19923 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 19924 | -> Initialize Partial General Contraction ... ok
|
|---|
| 19925 | -> Checking for pre-screening matrix
|
|---|
| 19926 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 19927 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 19928 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 19929 | -> Pre-screening check done
|
|---|
| 19930 | -> done initializing partial contraction
|
|---|
| 19931 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 19932 | -> Pre-screening successfully read from disk
|
|---|
| 19933 | -> Pre-screening set to shark
|
|---|
| 19934 | -> Redoing Shell Pair Data ... ok
|
|---|
| 19935 | ----------------------
|
|---|
| 19936 | SHARK INTEGRAL PACKAGE
|
|---|
| 19937 | ----------------------
|
|---|
| 19938 |
|
|---|
| 19939 | Number of atoms ... 10
|
|---|
| 19940 | Number of basis functions ... 345
|
|---|
| 19941 | Number of shells ... 135
|
|---|
| 19942 | Maximum angular momentum ... 3
|
|---|
| 19943 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 19944 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 19945 | Printlevel ... 2
|
|---|
| 19946 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 19947 | Coulomb Range Separation ... NOT USED
|
|---|
| 19948 | Exchange Range Separation ... NOT USED
|
|---|
| 19949 | Finite Nucleus Model ... NOT USED
|
|---|
| 19950 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 19951 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 19952 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 19953 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 19954 | Integral threshold ... 1.000000e-12
|
|---|
| 19955 | Primitive cut-off ... 1.000000e-14
|
|---|
| 19956 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 19957 |
|
|---|
| 19958 | << Calculating on displaced geometry 36 (of 60) >>
|
|---|
| 19959 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 19960 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 19961 | -> Initialize Partial General Contraction ... ok
|
|---|
| 19962 | -> Checking for pre-screening matrix
|
|---|
| 19963 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 19964 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 19965 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 19966 | -> Pre-screening check done
|
|---|
| 19967 | -> done initializing partial contraction
|
|---|
| 19968 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 19969 | -> Pre-screening successfully read from disk
|
|---|
| 19970 | -> Pre-screening set to shark
|
|---|
| 19971 | -> Redoing Shell Pair Data ... ok
|
|---|
| 19972 | ----------------------
|
|---|
| 19973 | SHARK INTEGRAL PACKAGE
|
|---|
| 19974 | ----------------------
|
|---|
| 19975 |
|
|---|
| 19976 | Number of atoms ... 10
|
|---|
| 19977 | Number of basis functions ... 345
|
|---|
| 19978 | Number of shells ... 135
|
|---|
| 19979 | Maximum angular momentum ... 3
|
|---|
| 19980 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 19981 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 19982 | Printlevel ... 2
|
|---|
| 19983 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 19984 | Coulomb Range Separation ... NOT USED
|
|---|
| 19985 | Exchange Range Separation ... NOT USED
|
|---|
| 19986 | Finite Nucleus Model ... NOT USED
|
|---|
| 19987 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 19988 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 19989 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 19990 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 19991 | Integral threshold ... 1.000000e-12
|
|---|
| 19992 | Primitive cut-off ... 1.000000e-14
|
|---|
| 19993 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 19994 |
|
|---|
| 19995 | << Calculating on displaced geometry 37 (of 60) >>
|
|---|
| 19996 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 19997 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 19998 | -> Initialize Partial General Contraction ... ok
|
|---|
| 19999 | -> Checking for pre-screening matrix
|
|---|
| 20000 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20001 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20002 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20003 | -> Pre-screening check done
|
|---|
| 20004 | -> done initializing partial contraction
|
|---|
| 20005 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20006 | -> Pre-screening successfully read from disk
|
|---|
| 20007 | -> Pre-screening set to shark
|
|---|
| 20008 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20009 | ----------------------
|
|---|
| 20010 | SHARK INTEGRAL PACKAGE
|
|---|
| 20011 | ----------------------
|
|---|
| 20012 |
|
|---|
| 20013 | Number of atoms ... 10
|
|---|
| 20014 | Number of basis functions ... 345
|
|---|
| 20015 | Number of shells ... 135
|
|---|
| 20016 | Maximum angular momentum ... 3
|
|---|
| 20017 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20018 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20019 | Printlevel ... 2
|
|---|
| 20020 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20021 | Coulomb Range Separation ... NOT USED
|
|---|
| 20022 | Exchange Range Separation ... NOT USED
|
|---|
| 20023 | Finite Nucleus Model ... NOT USED
|
|---|
| 20024 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20025 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20026 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20027 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20028 | Integral threshold ... 1.000000e-12
|
|---|
| 20029 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20030 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20031 |
|
|---|
| 20032 | << Calculating on displaced geometry 38 (of 60) >>
|
|---|
| 20033 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20034 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20035 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20036 | -> Checking for pre-screening matrix
|
|---|
| 20037 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20038 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20039 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20040 | -> Pre-screening check done
|
|---|
| 20041 | -> done initializing partial contraction
|
|---|
| 20042 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20043 | -> Pre-screening successfully read from disk
|
|---|
| 20044 | -> Pre-screening set to shark
|
|---|
| 20045 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20046 | ----------------------
|
|---|
| 20047 | SHARK INTEGRAL PACKAGE
|
|---|
| 20048 | ----------------------
|
|---|
| 20049 |
|
|---|
| 20050 | Number of atoms ... 10
|
|---|
| 20051 | Number of basis functions ... 345
|
|---|
| 20052 | Number of shells ... 135
|
|---|
| 20053 | Maximum angular momentum ... 3
|
|---|
| 20054 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20055 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20056 | Printlevel ... 2
|
|---|
| 20057 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20058 | Coulomb Range Separation ... NOT USED
|
|---|
| 20059 | Exchange Range Separation ... NOT USED
|
|---|
| 20060 | Finite Nucleus Model ... NOT USED
|
|---|
| 20061 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20062 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20063 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20064 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20065 | Integral threshold ... 1.000000e-12
|
|---|
| 20066 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20067 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20068 |
|
|---|
| 20069 | << Calculating on displaced geometry 39 (of 60) >>
|
|---|
| 20070 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20071 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20072 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20073 | -> Checking for pre-screening matrix
|
|---|
| 20074 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20075 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20076 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20077 | -> Pre-screening check done
|
|---|
| 20078 | -> done initializing partial contraction
|
|---|
| 20079 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20080 | -> Pre-screening successfully read from disk
|
|---|
| 20081 | -> Pre-screening set to shark
|
|---|
| 20082 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20083 | ----------------------
|
|---|
| 20084 | SHARK INTEGRAL PACKAGE
|
|---|
| 20085 | ----------------------
|
|---|
| 20086 |
|
|---|
| 20087 | Number of atoms ... 10
|
|---|
| 20088 | Number of basis functions ... 345
|
|---|
| 20089 | Number of shells ... 135
|
|---|
| 20090 | Maximum angular momentum ... 3
|
|---|
| 20091 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20092 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20093 | Printlevel ... 2
|
|---|
| 20094 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20095 | Coulomb Range Separation ... NOT USED
|
|---|
| 20096 | Exchange Range Separation ... NOT USED
|
|---|
| 20097 | Finite Nucleus Model ... NOT USED
|
|---|
| 20098 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20099 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20100 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20101 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20102 | Integral threshold ... 1.000000e-12
|
|---|
| 20103 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20104 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20105 |
|
|---|
| 20106 | << Calculating on displaced geometry 40 (of 60) >>
|
|---|
| 20107 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20108 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20109 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20110 | -> Checking for pre-screening matrix
|
|---|
| 20111 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20112 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20113 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20114 | -> Pre-screening check done
|
|---|
| 20115 | -> done initializing partial contraction
|
|---|
| 20116 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20117 | -> Pre-screening successfully read from disk
|
|---|
| 20118 | -> Pre-screening set to shark
|
|---|
| 20119 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20120 | ----------------------
|
|---|
| 20121 | SHARK INTEGRAL PACKAGE
|
|---|
| 20122 | ----------------------
|
|---|
| 20123 |
|
|---|
| 20124 | Number of atoms ... 10
|
|---|
| 20125 | Number of basis functions ... 345
|
|---|
| 20126 | Number of shells ... 135
|
|---|
| 20127 | Maximum angular momentum ... 3
|
|---|
| 20128 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20129 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20130 | Printlevel ... 2
|
|---|
| 20131 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20132 | Coulomb Range Separation ... NOT USED
|
|---|
| 20133 | Exchange Range Separation ... NOT USED
|
|---|
| 20134 | Finite Nucleus Model ... NOT USED
|
|---|
| 20135 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20136 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20137 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20138 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20139 | Integral threshold ... 1.000000e-12
|
|---|
| 20140 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20141 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20142 |
|
|---|
| 20143 | << Calculating on displaced geometry 41 (of 60) >>
|
|---|
| 20144 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20145 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20146 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20147 | -> Checking for pre-screening matrix
|
|---|
| 20148 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20149 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20150 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20151 | -> Pre-screening check done
|
|---|
| 20152 | -> done initializing partial contraction
|
|---|
| 20153 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20154 | -> Pre-screening successfully read from disk
|
|---|
| 20155 | -> Pre-screening set to shark
|
|---|
| 20156 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20157 | ----------------------
|
|---|
| 20158 | SHARK INTEGRAL PACKAGE
|
|---|
| 20159 | ----------------------
|
|---|
| 20160 |
|
|---|
| 20161 | Number of atoms ... 10
|
|---|
| 20162 | Number of basis functions ... 345
|
|---|
| 20163 | Number of shells ... 135
|
|---|
| 20164 | Maximum angular momentum ... 3
|
|---|
| 20165 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20166 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20167 | Printlevel ... 2
|
|---|
| 20168 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20169 | Coulomb Range Separation ... NOT USED
|
|---|
| 20170 | Exchange Range Separation ... NOT USED
|
|---|
| 20171 | Finite Nucleus Model ... NOT USED
|
|---|
| 20172 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20173 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20174 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20175 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20176 | Integral threshold ... 1.000000e-12
|
|---|
| 20177 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20178 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20179 |
|
|---|
| 20180 | << Calculating on displaced geometry 42 (of 60) >>
|
|---|
| 20181 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20182 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20183 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20184 | -> Checking for pre-screening matrix
|
|---|
| 20185 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20186 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20187 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20188 | -> Pre-screening check done
|
|---|
| 20189 | -> done initializing partial contraction
|
|---|
| 20190 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20191 | -> Pre-screening successfully read from disk
|
|---|
| 20192 | -> Pre-screening set to shark
|
|---|
| 20193 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20194 | ----------------------
|
|---|
| 20195 | SHARK INTEGRAL PACKAGE
|
|---|
| 20196 | ----------------------
|
|---|
| 20197 |
|
|---|
| 20198 | Number of atoms ... 10
|
|---|
| 20199 | Number of basis functions ... 345
|
|---|
| 20200 | Number of shells ... 135
|
|---|
| 20201 | Maximum angular momentum ... 3
|
|---|
| 20202 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20203 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20204 | Printlevel ... 2
|
|---|
| 20205 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20206 | Coulomb Range Separation ... NOT USED
|
|---|
| 20207 | Exchange Range Separation ... NOT USED
|
|---|
| 20208 | Finite Nucleus Model ... NOT USED
|
|---|
| 20209 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20210 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20211 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20212 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20213 | Integral threshold ... 1.000000e-12
|
|---|
| 20214 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20215 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20216 |
|
|---|
| 20217 | << Calculating on displaced geometry 43 (of 60) >>
|
|---|
| 20218 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20219 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20220 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20221 | -> Checking for pre-screening matrix
|
|---|
| 20222 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20223 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20224 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20225 | -> Pre-screening check done
|
|---|
| 20226 | -> done initializing partial contraction
|
|---|
| 20227 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20228 | -> Pre-screening successfully read from disk
|
|---|
| 20229 | -> Pre-screening set to shark
|
|---|
| 20230 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20231 | ----------------------
|
|---|
| 20232 | SHARK INTEGRAL PACKAGE
|
|---|
| 20233 | ----------------------
|
|---|
| 20234 |
|
|---|
| 20235 | Number of atoms ... 10
|
|---|
| 20236 | Number of basis functions ... 345
|
|---|
| 20237 | Number of shells ... 135
|
|---|
| 20238 | Maximum angular momentum ... 3
|
|---|
| 20239 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20240 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20241 | Printlevel ... 2
|
|---|
| 20242 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20243 | Coulomb Range Separation ... NOT USED
|
|---|
| 20244 | Exchange Range Separation ... NOT USED
|
|---|
| 20245 | Finite Nucleus Model ... NOT USED
|
|---|
| 20246 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20247 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20248 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20249 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20250 | Integral threshold ... 1.000000e-12
|
|---|
| 20251 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20252 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20253 |
|
|---|
| 20254 | << Calculating on displaced geometry 44 (of 60) >>
|
|---|
| 20255 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20256 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20257 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20258 | -> Checking for pre-screening matrix
|
|---|
| 20259 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20260 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20261 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20262 | -> Pre-screening check done
|
|---|
| 20263 | -> done initializing partial contraction
|
|---|
| 20264 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20265 | -> Pre-screening successfully read from disk
|
|---|
| 20266 | -> Pre-screening set to shark
|
|---|
| 20267 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20268 | ----------------------
|
|---|
| 20269 | SHARK INTEGRAL PACKAGE
|
|---|
| 20270 | ----------------------
|
|---|
| 20271 |
|
|---|
| 20272 | Number of atoms ... 10
|
|---|
| 20273 | Number of basis functions ... 345
|
|---|
| 20274 | Number of shells ... 135
|
|---|
| 20275 | Maximum angular momentum ... 3
|
|---|
| 20276 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20277 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20278 | Printlevel ... 2
|
|---|
| 20279 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20280 | Coulomb Range Separation ... NOT USED
|
|---|
| 20281 | Exchange Range Separation ... NOT USED
|
|---|
| 20282 | Finite Nucleus Model ... NOT USED
|
|---|
| 20283 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20284 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20285 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20286 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20287 | Integral threshold ... 1.000000e-12
|
|---|
| 20288 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20289 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20290 |
|
|---|
| 20291 | << Calculating on displaced geometry 45 (of 60) >>
|
|---|
| 20292 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20293 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20294 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20295 | -> Checking for pre-screening matrix
|
|---|
| 20296 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20297 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20298 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20299 | -> Pre-screening check done
|
|---|
| 20300 | -> done initializing partial contraction
|
|---|
| 20301 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20302 | -> Pre-screening successfully read from disk
|
|---|
| 20303 | -> Pre-screening set to shark
|
|---|
| 20304 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20305 | ----------------------
|
|---|
| 20306 | SHARK INTEGRAL PACKAGE
|
|---|
| 20307 | ----------------------
|
|---|
| 20308 |
|
|---|
| 20309 | Number of atoms ... 10
|
|---|
| 20310 | Number of basis functions ... 345
|
|---|
| 20311 | Number of shells ... 135
|
|---|
| 20312 | Maximum angular momentum ... 3
|
|---|
| 20313 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20314 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20315 | Printlevel ... 2
|
|---|
| 20316 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20317 | Coulomb Range Separation ... NOT USED
|
|---|
| 20318 | Exchange Range Separation ... NOT USED
|
|---|
| 20319 | Finite Nucleus Model ... NOT USED
|
|---|
| 20320 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20321 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20322 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20323 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20324 | Integral threshold ... 1.000000e-12
|
|---|
| 20325 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20326 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20327 |
|
|---|
| 20328 | << Calculating on displaced geometry 46 (of 60) >>
|
|---|
| 20329 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20330 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20331 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20332 | -> Checking for pre-screening matrix
|
|---|
| 20333 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20334 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20335 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20336 | -> Pre-screening check done
|
|---|
| 20337 | -> done initializing partial contraction
|
|---|
| 20338 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20339 | -> Pre-screening successfully read from disk
|
|---|
| 20340 | -> Pre-screening set to shark
|
|---|
| 20341 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20342 | ----------------------
|
|---|
| 20343 | SHARK INTEGRAL PACKAGE
|
|---|
| 20344 | ----------------------
|
|---|
| 20345 |
|
|---|
| 20346 | Number of atoms ... 10
|
|---|
| 20347 | Number of basis functions ... 345
|
|---|
| 20348 | Number of shells ... 135
|
|---|
| 20349 | Maximum angular momentum ... 3
|
|---|
| 20350 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20351 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20352 | Printlevel ... 2
|
|---|
| 20353 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20354 | Coulomb Range Separation ... NOT USED
|
|---|
| 20355 | Exchange Range Separation ... NOT USED
|
|---|
| 20356 | Finite Nucleus Model ... NOT USED
|
|---|
| 20357 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20358 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20359 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20360 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20361 | Integral threshold ... 1.000000e-12
|
|---|
| 20362 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20363 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20364 |
|
|---|
| 20365 | << Calculating on displaced geometry 47 (of 60) >>
|
|---|
| 20366 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20367 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20368 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20369 | -> Checking for pre-screening matrix
|
|---|
| 20370 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20371 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20372 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20373 | -> Pre-screening check done
|
|---|
| 20374 | -> done initializing partial contraction
|
|---|
| 20375 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20376 | -> Pre-screening successfully read from disk
|
|---|
| 20377 | -> Pre-screening set to shark
|
|---|
| 20378 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20379 | ----------------------
|
|---|
| 20380 | SHARK INTEGRAL PACKAGE
|
|---|
| 20381 | ----------------------
|
|---|
| 20382 |
|
|---|
| 20383 | Number of atoms ... 10
|
|---|
| 20384 | Number of basis functions ... 345
|
|---|
| 20385 | Number of shells ... 135
|
|---|
| 20386 | Maximum angular momentum ... 3
|
|---|
| 20387 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20388 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20389 | Printlevel ... 2
|
|---|
| 20390 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20391 | Coulomb Range Separation ... NOT USED
|
|---|
| 20392 | Exchange Range Separation ... NOT USED
|
|---|
| 20393 | Finite Nucleus Model ... NOT USED
|
|---|
| 20394 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20395 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20396 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20397 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20398 | Integral threshold ... 1.000000e-12
|
|---|
| 20399 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20400 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20401 |
|
|---|
| 20402 | << Calculating on displaced geometry 48 (of 60) >>
|
|---|
| 20403 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20404 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20405 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20406 | -> Checking for pre-screening matrix
|
|---|
| 20407 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20408 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20409 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20410 | -> Pre-screening check done
|
|---|
| 20411 | -> done initializing partial contraction
|
|---|
| 20412 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20413 | -> Pre-screening successfully read from disk
|
|---|
| 20414 | -> Pre-screening set to shark
|
|---|
| 20415 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20416 | ----------------------
|
|---|
| 20417 | SHARK INTEGRAL PACKAGE
|
|---|
| 20418 | ----------------------
|
|---|
| 20419 |
|
|---|
| 20420 | Number of atoms ... 10
|
|---|
| 20421 | Number of basis functions ... 345
|
|---|
| 20422 | Number of shells ... 135
|
|---|
| 20423 | Maximum angular momentum ... 3
|
|---|
| 20424 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20425 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20426 | Printlevel ... 2
|
|---|
| 20427 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20428 | Coulomb Range Separation ... NOT USED
|
|---|
| 20429 | Exchange Range Separation ... NOT USED
|
|---|
| 20430 | Finite Nucleus Model ... NOT USED
|
|---|
| 20431 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20432 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20433 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20434 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20435 | Integral threshold ... 1.000000e-12
|
|---|
| 20436 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20437 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20438 |
|
|---|
| 20439 | << Calculating on displaced geometry 49 (of 60) >>
|
|---|
| 20440 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20441 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20442 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20443 | -> Checking for pre-screening matrix
|
|---|
| 20444 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20445 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20446 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20447 | -> Pre-screening check done
|
|---|
| 20448 | -> done initializing partial contraction
|
|---|
| 20449 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20450 | -> Pre-screening successfully read from disk
|
|---|
| 20451 | -> Pre-screening set to shark
|
|---|
| 20452 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20453 | ----------------------
|
|---|
| 20454 | SHARK INTEGRAL PACKAGE
|
|---|
| 20455 | ----------------------
|
|---|
| 20456 |
|
|---|
| 20457 | Number of atoms ... 10
|
|---|
| 20458 | Number of basis functions ... 345
|
|---|
| 20459 | Number of shells ... 135
|
|---|
| 20460 | Maximum angular momentum ... 3
|
|---|
| 20461 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20462 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20463 | Printlevel ... 2
|
|---|
| 20464 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20465 | Coulomb Range Separation ... NOT USED
|
|---|
| 20466 | Exchange Range Separation ... NOT USED
|
|---|
| 20467 | Finite Nucleus Model ... NOT USED
|
|---|
| 20468 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20469 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20470 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20471 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20472 | Integral threshold ... 1.000000e-12
|
|---|
| 20473 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20474 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20475 |
|
|---|
| 20476 | << Calculating on displaced geometry 50 (of 60) >>
|
|---|
| 20477 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20478 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20479 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20480 | -> Checking for pre-screening matrix
|
|---|
| 20481 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20482 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20483 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20484 | -> Pre-screening check done
|
|---|
| 20485 | -> done initializing partial contraction
|
|---|
| 20486 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20487 | -> Pre-screening successfully read from disk
|
|---|
| 20488 | -> Pre-screening set to shark
|
|---|
| 20489 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20490 | ----------------------
|
|---|
| 20491 | SHARK INTEGRAL PACKAGE
|
|---|
| 20492 | ----------------------
|
|---|
| 20493 |
|
|---|
| 20494 | Number of atoms ... 10
|
|---|
| 20495 | Number of basis functions ... 345
|
|---|
| 20496 | Number of shells ... 135
|
|---|
| 20497 | Maximum angular momentum ... 3
|
|---|
| 20498 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20499 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20500 | Printlevel ... 2
|
|---|
| 20501 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20502 | Coulomb Range Separation ... NOT USED
|
|---|
| 20503 | Exchange Range Separation ... NOT USED
|
|---|
| 20504 | Finite Nucleus Model ... NOT USED
|
|---|
| 20505 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20506 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20507 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20508 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20509 | Integral threshold ... 1.000000e-12
|
|---|
| 20510 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20511 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20512 |
|
|---|
| 20513 | << Calculating on displaced geometry 51 (of 60) >>
|
|---|
| 20514 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20515 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20516 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20517 | -> Checking for pre-screening matrix
|
|---|
| 20518 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20519 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20520 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20521 | -> Pre-screening check done
|
|---|
| 20522 | -> done initializing partial contraction
|
|---|
| 20523 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20524 | -> Pre-screening successfully read from disk
|
|---|
| 20525 | -> Pre-screening set to shark
|
|---|
| 20526 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20527 | ----------------------
|
|---|
| 20528 | SHARK INTEGRAL PACKAGE
|
|---|
| 20529 | ----------------------
|
|---|
| 20530 |
|
|---|
| 20531 | Number of atoms ... 10
|
|---|
| 20532 | Number of basis functions ... 345
|
|---|
| 20533 | Number of shells ... 135
|
|---|
| 20534 | Maximum angular momentum ... 3
|
|---|
| 20535 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20536 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20537 | Printlevel ... 2
|
|---|
| 20538 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20539 | Coulomb Range Separation ... NOT USED
|
|---|
| 20540 | Exchange Range Separation ... NOT USED
|
|---|
| 20541 | Finite Nucleus Model ... NOT USED
|
|---|
| 20542 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20543 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20544 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20545 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20546 | Integral threshold ... 1.000000e-12
|
|---|
| 20547 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20548 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20549 |
|
|---|
| 20550 | << Calculating on displaced geometry 52 (of 60) >>
|
|---|
| 20551 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20552 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20553 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20554 | -> Checking for pre-screening matrix
|
|---|
| 20555 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20556 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20557 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20558 | -> Pre-screening check done
|
|---|
| 20559 | -> done initializing partial contraction
|
|---|
| 20560 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20561 | -> Pre-screening successfully read from disk
|
|---|
| 20562 | -> Pre-screening set to shark
|
|---|
| 20563 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20564 | ----------------------
|
|---|
| 20565 | SHARK INTEGRAL PACKAGE
|
|---|
| 20566 | ----------------------
|
|---|
| 20567 |
|
|---|
| 20568 | Number of atoms ... 10
|
|---|
| 20569 | Number of basis functions ... 345
|
|---|
| 20570 | Number of shells ... 135
|
|---|
| 20571 | Maximum angular momentum ... 3
|
|---|
| 20572 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20573 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20574 | Printlevel ... 2
|
|---|
| 20575 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20576 | Coulomb Range Separation ... NOT USED
|
|---|
| 20577 | Exchange Range Separation ... NOT USED
|
|---|
| 20578 | Finite Nucleus Model ... NOT USED
|
|---|
| 20579 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20580 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20581 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20582 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20583 | Integral threshold ... 1.000000e-12
|
|---|
| 20584 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20585 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20586 |
|
|---|
| 20587 | << Calculating on displaced geometry 53 (of 60) >>
|
|---|
| 20588 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20589 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20590 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20591 | -> Checking for pre-screening matrix
|
|---|
| 20592 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20593 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20594 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20595 | -> Pre-screening check done
|
|---|
| 20596 | -> done initializing partial contraction
|
|---|
| 20597 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20598 | -> Pre-screening successfully read from disk
|
|---|
| 20599 | -> Pre-screening set to shark
|
|---|
| 20600 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20601 | ----------------------
|
|---|
| 20602 | SHARK INTEGRAL PACKAGE
|
|---|
| 20603 | ----------------------
|
|---|
| 20604 |
|
|---|
| 20605 | Number of atoms ... 10
|
|---|
| 20606 | Number of basis functions ... 345
|
|---|
| 20607 | Number of shells ... 135
|
|---|
| 20608 | Maximum angular momentum ... 3
|
|---|
| 20609 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20610 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20611 | Printlevel ... 2
|
|---|
| 20612 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20613 | Coulomb Range Separation ... NOT USED
|
|---|
| 20614 | Exchange Range Separation ... NOT USED
|
|---|
| 20615 | Finite Nucleus Model ... NOT USED
|
|---|
| 20616 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20617 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20618 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20619 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20620 | Integral threshold ... 1.000000e-12
|
|---|
| 20621 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20622 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20623 |
|
|---|
| 20624 | << Calculating on displaced geometry 54 (of 60) >>
|
|---|
| 20625 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20626 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20627 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20628 | -> Checking for pre-screening matrix
|
|---|
| 20629 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20630 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20631 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20632 | -> Pre-screening check done
|
|---|
| 20633 | -> done initializing partial contraction
|
|---|
| 20634 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20635 | -> Pre-screening successfully read from disk
|
|---|
| 20636 | -> Pre-screening set to shark
|
|---|
| 20637 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20638 | ----------------------
|
|---|
| 20639 | SHARK INTEGRAL PACKAGE
|
|---|
| 20640 | ----------------------
|
|---|
| 20641 |
|
|---|
| 20642 | Number of atoms ... 10
|
|---|
| 20643 | Number of basis functions ... 345
|
|---|
| 20644 | Number of shells ... 135
|
|---|
| 20645 | Maximum angular momentum ... 3
|
|---|
| 20646 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20647 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20648 | Printlevel ... 2
|
|---|
| 20649 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20650 | Coulomb Range Separation ... NOT USED
|
|---|
| 20651 | Exchange Range Separation ... NOT USED
|
|---|
| 20652 | Finite Nucleus Model ... NOT USED
|
|---|
| 20653 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20654 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20655 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20656 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20657 | Integral threshold ... 1.000000e-12
|
|---|
| 20658 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20659 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20660 |
|
|---|
| 20661 | << Calculating on displaced geometry 55 (of 60) >>
|
|---|
| 20662 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20663 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20664 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20665 | -> Checking for pre-screening matrix
|
|---|
| 20666 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20667 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20668 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20669 | -> Pre-screening check done
|
|---|
| 20670 | -> done initializing partial contraction
|
|---|
| 20671 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20672 | -> Pre-screening successfully read from disk
|
|---|
| 20673 | -> Pre-screening set to shark
|
|---|
| 20674 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20675 | ----------------------
|
|---|
| 20676 | SHARK INTEGRAL PACKAGE
|
|---|
| 20677 | ----------------------
|
|---|
| 20678 |
|
|---|
| 20679 | Number of atoms ... 10
|
|---|
| 20680 | Number of basis functions ... 345
|
|---|
| 20681 | Number of shells ... 135
|
|---|
| 20682 | Maximum angular momentum ... 3
|
|---|
| 20683 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20684 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20685 | Printlevel ... 2
|
|---|
| 20686 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20687 | Coulomb Range Separation ... NOT USED
|
|---|
| 20688 | Exchange Range Separation ... NOT USED
|
|---|
| 20689 | Finite Nucleus Model ... NOT USED
|
|---|
| 20690 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20691 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20692 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20693 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20694 | Integral threshold ... 1.000000e-12
|
|---|
| 20695 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20696 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20697 |
|
|---|
| 20698 | << Calculating on displaced geometry 56 (of 60) >>
|
|---|
| 20699 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20700 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20701 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20702 | -> Checking for pre-screening matrix
|
|---|
| 20703 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20704 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20705 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20706 | -> Pre-screening check done
|
|---|
| 20707 | -> done initializing partial contraction
|
|---|
| 20708 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20709 | -> Pre-screening successfully read from disk
|
|---|
| 20710 | -> Pre-screening set to shark
|
|---|
| 20711 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20712 | ----------------------
|
|---|
| 20713 | SHARK INTEGRAL PACKAGE
|
|---|
| 20714 | ----------------------
|
|---|
| 20715 |
|
|---|
| 20716 | Number of atoms ... 10
|
|---|
| 20717 | Number of basis functions ... 345
|
|---|
| 20718 | Number of shells ... 135
|
|---|
| 20719 | Maximum angular momentum ... 3
|
|---|
| 20720 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20721 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20722 | Printlevel ... 2
|
|---|
| 20723 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20724 | Coulomb Range Separation ... NOT USED
|
|---|
| 20725 | Exchange Range Separation ... NOT USED
|
|---|
| 20726 | Finite Nucleus Model ... NOT USED
|
|---|
| 20727 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20728 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20729 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20730 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20731 | Integral threshold ... 1.000000e-12
|
|---|
| 20732 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20733 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20734 |
|
|---|
| 20735 | << Calculating on displaced geometry 57 (of 60) >>
|
|---|
| 20736 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20737 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20738 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20739 | -> Checking for pre-screening matrix
|
|---|
| 20740 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20741 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20742 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20743 | -> Pre-screening check done
|
|---|
| 20744 | -> done initializing partial contraction
|
|---|
| 20745 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20746 | -> Pre-screening successfully read from disk
|
|---|
| 20747 | -> Pre-screening set to shark
|
|---|
| 20748 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20749 | ----------------------
|
|---|
| 20750 | SHARK INTEGRAL PACKAGE
|
|---|
| 20751 | ----------------------
|
|---|
| 20752 |
|
|---|
| 20753 | Number of atoms ... 10
|
|---|
| 20754 | Number of basis functions ... 345
|
|---|
| 20755 | Number of shells ... 135
|
|---|
| 20756 | Maximum angular momentum ... 3
|
|---|
| 20757 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20758 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20759 | Printlevel ... 2
|
|---|
| 20760 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20761 | Coulomb Range Separation ... NOT USED
|
|---|
| 20762 | Exchange Range Separation ... NOT USED
|
|---|
| 20763 | Finite Nucleus Model ... NOT USED
|
|---|
| 20764 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20765 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20766 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20767 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20768 | Integral threshold ... 1.000000e-12
|
|---|
| 20769 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20770 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20771 |
|
|---|
| 20772 | << Calculating on displaced geometry 58 (of 60) >>
|
|---|
| 20773 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20774 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20775 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20776 | -> Checking for pre-screening matrix
|
|---|
| 20777 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20778 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20779 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20780 | -> Pre-screening check done
|
|---|
| 20781 | -> done initializing partial contraction
|
|---|
| 20782 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20783 | -> Pre-screening successfully read from disk
|
|---|
| 20784 | -> Pre-screening set to shark
|
|---|
| 20785 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20786 | ----------------------
|
|---|
| 20787 | SHARK INTEGRAL PACKAGE
|
|---|
| 20788 | ----------------------
|
|---|
| 20789 |
|
|---|
| 20790 | Number of atoms ... 10
|
|---|
| 20791 | Number of basis functions ... 345
|
|---|
| 20792 | Number of shells ... 135
|
|---|
| 20793 | Maximum angular momentum ... 3
|
|---|
| 20794 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20795 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20796 | Printlevel ... 2
|
|---|
| 20797 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20798 | Coulomb Range Separation ... NOT USED
|
|---|
| 20799 | Exchange Range Separation ... NOT USED
|
|---|
| 20800 | Finite Nucleus Model ... NOT USED
|
|---|
| 20801 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20802 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20803 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20804 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20805 | Integral threshold ... 1.000000e-12
|
|---|
| 20806 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20807 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20808 |
|
|---|
| 20809 | << Calculating on displaced geometry 59 (of 60) >>
|
|---|
| 20810 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20811 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20812 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20813 | -> Checking for pre-screening matrix
|
|---|
| 20814 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20815 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20816 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20817 | -> Pre-screening check done
|
|---|
| 20818 | -> done initializing partial contraction
|
|---|
| 20819 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20820 | -> Pre-screening successfully read from disk
|
|---|
| 20821 | -> Pre-screening set to shark
|
|---|
| 20822 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20823 | ----------------------
|
|---|
| 20824 | SHARK INTEGRAL PACKAGE
|
|---|
| 20825 | ----------------------
|
|---|
| 20826 |
|
|---|
| 20827 | Number of atoms ... 10
|
|---|
| 20828 | Number of basis functions ... 345
|
|---|
| 20829 | Number of shells ... 135
|
|---|
| 20830 | Maximum angular momentum ... 3
|
|---|
| 20831 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20832 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20833 | Printlevel ... 2
|
|---|
| 20834 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20835 | Coulomb Range Separation ... NOT USED
|
|---|
| 20836 | Exchange Range Separation ... NOT USED
|
|---|
| 20837 | Finite Nucleus Model ... NOT USED
|
|---|
| 20838 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20839 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20840 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20841 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20842 | Integral threshold ... 1.000000e-12
|
|---|
| 20843 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20844 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20845 |
|
|---|
| 20846 | << Calculating on displaced geometry 60 (of 60) >>
|
|---|
| 20847 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20848 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20849 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20850 | -> Checking for pre-screening matrix
|
|---|
| 20851 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20852 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20853 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20854 | -> Pre-screening check done
|
|---|
| 20855 | -> done initializing partial contraction
|
|---|
| 20856 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20857 | -> Pre-screening successfully read from disk
|
|---|
| 20858 | -> Pre-screening set to shark
|
|---|
| 20859 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20860 | ----------------------
|
|---|
| 20861 | SHARK INTEGRAL PACKAGE
|
|---|
| 20862 | ----------------------
|
|---|
| 20863 |
|
|---|
| 20864 | Number of atoms ... 10
|
|---|
| 20865 | Number of basis functions ... 345
|
|---|
| 20866 | Number of shells ... 135
|
|---|
| 20867 | Maximum angular momentum ... 3
|
|---|
| 20868 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20869 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20870 | Printlevel ... 2
|
|---|
| 20871 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20872 | Coulomb Range Separation ... NOT USED
|
|---|
| 20873 | Exchange Range Separation ... NOT USED
|
|---|
| 20874 | Finite Nucleus Model ... NOT USED
|
|---|
| 20875 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20876 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20877 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20878 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20879 | Integral threshold ... 1.000000e-12
|
|---|
| 20880 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20881 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20882 |
|
|---|
| 20883 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20884 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20885 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20886 | -> Checking for pre-screening matrix
|
|---|
| 20887 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20888 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20889 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20890 | -> Pre-screening check done
|
|---|
| 20891 | -> done initializing partial contraction
|
|---|
| 20892 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20893 | -> Pre-screening successfully read from disk
|
|---|
| 20894 | -> Pre-screening set to shark
|
|---|
| 20895 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20896 | ----------------------
|
|---|
| 20897 | SHARK INTEGRAL PACKAGE
|
|---|
| 20898 | ----------------------
|
|---|
| 20899 |
|
|---|
| 20900 | Number of atoms ... 10
|
|---|
| 20901 | Number of basis functions ... 345
|
|---|
| 20902 | Number of shells ... 135
|
|---|
| 20903 | Maximum angular momentum ... 3
|
|---|
| 20904 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20905 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20906 | Printlevel ... 2
|
|---|
| 20907 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20908 | Coulomb Range Separation ... NOT USED
|
|---|
| 20909 | Exchange Range Separation ... NOT USED
|
|---|
| 20910 | Finite Nucleus Model ... NOT USED
|
|---|
| 20911 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20912 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20913 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20914 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20915 | Integral threshold ... 1.000000e-12
|
|---|
| 20916 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20917 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20918 |
|
|---|
| 20919 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20920 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20921 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20922 | -> Checking for pre-screening matrix
|
|---|
| 20923 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20924 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20925 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20926 | -> Pre-screening check done
|
|---|
| 20927 | -> done initializing partial contraction
|
|---|
| 20928 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20929 | -> Pre-screening successfully read from disk
|
|---|
| 20930 | -> Pre-screening set to shark
|
|---|
| 20931 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20932 | ----------------------
|
|---|
| 20933 | SHARK INTEGRAL PACKAGE
|
|---|
| 20934 | ----------------------
|
|---|
| 20935 |
|
|---|
| 20936 | Number of atoms ... 10
|
|---|
| 20937 | Number of basis functions ... 345
|
|---|
| 20938 | Number of shells ... 135
|
|---|
| 20939 | Maximum angular momentum ... 3
|
|---|
| 20940 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20941 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20942 | Printlevel ... 2
|
|---|
| 20943 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20944 | Coulomb Range Separation ... NOT USED
|
|---|
| 20945 | Exchange Range Separation ... NOT USED
|
|---|
| 20946 | Finite Nucleus Model ... NOT USED
|
|---|
| 20947 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20948 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20949 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20950 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20951 | Integral threshold ... 1.000000e-12
|
|---|
| 20952 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20953 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20954 |
|
|---|
| 20955 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20956 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20957 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20958 | -> Checking for pre-screening matrix
|
|---|
| 20959 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20960 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20961 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20962 | -> Pre-screening check done
|
|---|
| 20963 | -> done initializing partial contraction
|
|---|
| 20964 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 20965 | -> Pre-screening successfully read from disk
|
|---|
| 20966 | -> Pre-screening set to shark
|
|---|
| 20967 | -> Redoing Shell Pair Data ... ok
|
|---|
| 20968 | ----------------------
|
|---|
| 20969 | SHARK INTEGRAL PACKAGE
|
|---|
| 20970 | ----------------------
|
|---|
| 20971 |
|
|---|
| 20972 | Number of atoms ... 10
|
|---|
| 20973 | Number of basis functions ... 345
|
|---|
| 20974 | Number of shells ... 135
|
|---|
| 20975 | Maximum angular momentum ... 3
|
|---|
| 20976 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 20977 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 20978 | Printlevel ... 2
|
|---|
| 20979 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 20980 | Coulomb Range Separation ... NOT USED
|
|---|
| 20981 | Exchange Range Separation ... NOT USED
|
|---|
| 20982 | Finite Nucleus Model ... NOT USED
|
|---|
| 20983 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 20984 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 20985 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 20986 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 20987 | Integral threshold ... 1.000000e-12
|
|---|
| 20988 | Primitive cut-off ... 1.000000e-14
|
|---|
| 20989 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 20990 |
|
|---|
| 20991 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 20992 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 20993 | -> Initialize Partial General Contraction ... ok
|
|---|
| 20994 | -> Checking for pre-screening matrix
|
|---|
| 20995 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 20996 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 20997 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 20998 | -> Pre-screening check done
|
|---|
| 20999 | -> done initializing partial contraction
|
|---|
| 21000 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21001 | -> Pre-screening successfully read from disk
|
|---|
| 21002 | -> Pre-screening set to shark
|
|---|
| 21003 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21004 | ----------------------
|
|---|
| 21005 | SHARK INTEGRAL PACKAGE
|
|---|
| 21006 | ----------------------
|
|---|
| 21007 |
|
|---|
| 21008 | Number of atoms ... 10
|
|---|
| 21009 | Number of basis functions ... 345
|
|---|
| 21010 | Number of shells ... 135
|
|---|
| 21011 | Maximum angular momentum ... 3
|
|---|
| 21012 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21013 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21014 | Printlevel ... 2
|
|---|
| 21015 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21016 | Coulomb Range Separation ... NOT USED
|
|---|
| 21017 | Exchange Range Separation ... NOT USED
|
|---|
| 21018 | Finite Nucleus Model ... NOT USED
|
|---|
| 21019 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21020 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21021 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21022 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21023 | Integral threshold ... 1.000000e-12
|
|---|
| 21024 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21025 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21026 |
|
|---|
| 21027 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21028 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21029 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21030 | -> Checking for pre-screening matrix
|
|---|
| 21031 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21032 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21033 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21034 | -> Pre-screening check done
|
|---|
| 21035 | -> done initializing partial contraction
|
|---|
| 21036 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21037 | -> Pre-screening successfully read from disk
|
|---|
| 21038 | -> Pre-screening set to shark
|
|---|
| 21039 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21040 | ----------------------
|
|---|
| 21041 | SHARK INTEGRAL PACKAGE
|
|---|
| 21042 | ----------------------
|
|---|
| 21043 |
|
|---|
| 21044 | Number of atoms ... 10
|
|---|
| 21045 | Number of basis functions ... 345
|
|---|
| 21046 | Number of shells ... 135
|
|---|
| 21047 | Maximum angular momentum ... 3
|
|---|
| 21048 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21049 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21050 | Printlevel ... 2
|
|---|
| 21051 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21052 | Coulomb Range Separation ... NOT USED
|
|---|
| 21053 | Exchange Range Separation ... NOT USED
|
|---|
| 21054 | Finite Nucleus Model ... NOT USED
|
|---|
| 21055 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21056 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21057 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21058 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21059 | Integral threshold ... 1.000000e-12
|
|---|
| 21060 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21061 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21062 |
|
|---|
| 21063 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21064 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21065 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21066 | -> Checking for pre-screening matrix
|
|---|
| 21067 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21068 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21069 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21070 | -> Pre-screening check done
|
|---|
| 21071 | -> done initializing partial contraction
|
|---|
| 21072 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21073 | -> Pre-screening successfully read from disk
|
|---|
| 21074 | -> Pre-screening set to shark
|
|---|
| 21075 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21076 | ----------------------
|
|---|
| 21077 | SHARK INTEGRAL PACKAGE
|
|---|
| 21078 | ----------------------
|
|---|
| 21079 |
|
|---|
| 21080 | Number of atoms ... 10
|
|---|
| 21081 | Number of basis functions ... 345
|
|---|
| 21082 | Number of shells ... 135
|
|---|
| 21083 | Maximum angular momentum ... 3
|
|---|
| 21084 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21085 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21086 | Printlevel ... 2
|
|---|
| 21087 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21088 | Coulomb Range Separation ... NOT USED
|
|---|
| 21089 | Exchange Range Separation ... NOT USED
|
|---|
| 21090 | Finite Nucleus Model ... NOT USED
|
|---|
| 21091 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21092 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21093 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21094 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21095 | Integral threshold ... 1.000000e-12
|
|---|
| 21096 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21097 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21098 |
|
|---|
| 21099 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21100 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21101 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21102 | -> Checking for pre-screening matrix
|
|---|
| 21103 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21104 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21105 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21106 | -> Pre-screening check done
|
|---|
| 21107 | -> done initializing partial contraction
|
|---|
| 21108 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21109 | -> Pre-screening successfully read from disk
|
|---|
| 21110 | -> Pre-screening set to shark
|
|---|
| 21111 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21112 | ----------------------
|
|---|
| 21113 | SHARK INTEGRAL PACKAGE
|
|---|
| 21114 | ----------------------
|
|---|
| 21115 |
|
|---|
| 21116 | Number of atoms ... 10
|
|---|
| 21117 | Number of basis functions ... 345
|
|---|
| 21118 | Number of shells ... 135
|
|---|
| 21119 | Maximum angular momentum ... 3
|
|---|
| 21120 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21121 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21122 | Printlevel ... 2
|
|---|
| 21123 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21124 | Coulomb Range Separation ... NOT USED
|
|---|
| 21125 | Exchange Range Separation ... NOT USED
|
|---|
| 21126 | Finite Nucleus Model ... NOT USED
|
|---|
| 21127 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21128 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21129 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21130 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21131 | Integral threshold ... 1.000000e-12
|
|---|
| 21132 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21133 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21134 |
|
|---|
| 21135 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21136 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21137 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21138 | -> Checking for pre-screening matrix
|
|---|
| 21139 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21140 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21141 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21142 | -> Pre-screening check done
|
|---|
| 21143 | -> done initializing partial contraction
|
|---|
| 21144 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21145 | -> Pre-screening successfully read from disk
|
|---|
| 21146 | -> Pre-screening set to shark
|
|---|
| 21147 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21148 | ----------------------
|
|---|
| 21149 | SHARK INTEGRAL PACKAGE
|
|---|
| 21150 | ----------------------
|
|---|
| 21151 |
|
|---|
| 21152 | Number of atoms ... 10
|
|---|
| 21153 | Number of basis functions ... 345
|
|---|
| 21154 | Number of shells ... 135
|
|---|
| 21155 | Maximum angular momentum ... 3
|
|---|
| 21156 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21157 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21158 | Printlevel ... 2
|
|---|
| 21159 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21160 | Coulomb Range Separation ... NOT USED
|
|---|
| 21161 | Exchange Range Separation ... NOT USED
|
|---|
| 21162 | Finite Nucleus Model ... NOT USED
|
|---|
| 21163 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21164 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21165 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21166 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21167 | Integral threshold ... 1.000000e-12
|
|---|
| 21168 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21169 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21170 |
|
|---|
| 21171 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21172 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21173 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21174 | -> Checking for pre-screening matrix
|
|---|
| 21175 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21176 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21177 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21178 | -> Pre-screening check done
|
|---|
| 21179 | -> done initializing partial contraction
|
|---|
| 21180 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21181 | -> Pre-screening successfully read from disk
|
|---|
| 21182 | -> Pre-screening set to shark
|
|---|
| 21183 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21184 | ----------------------
|
|---|
| 21185 | SHARK INTEGRAL PACKAGE
|
|---|
| 21186 | ----------------------
|
|---|
| 21187 |
|
|---|
| 21188 | Number of atoms ... 10
|
|---|
| 21189 | Number of basis functions ... 345
|
|---|
| 21190 | Number of shells ... 135
|
|---|
| 21191 | Maximum angular momentum ... 3
|
|---|
| 21192 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21193 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21194 | Printlevel ... 2
|
|---|
| 21195 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21196 | Coulomb Range Separation ... NOT USED
|
|---|
| 21197 | Exchange Range Separation ... NOT USED
|
|---|
| 21198 | Finite Nucleus Model ... NOT USED
|
|---|
| 21199 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21200 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21201 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21202 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21203 | Integral threshold ... 1.000000e-12
|
|---|
| 21204 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21205 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21206 |
|
|---|
| 21207 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21208 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21209 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21210 | -> Checking for pre-screening matrix
|
|---|
| 21211 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21212 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21213 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21214 | -> Pre-screening check done
|
|---|
| 21215 | -> done initializing partial contraction
|
|---|
| 21216 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21217 | -> Pre-screening successfully read from disk
|
|---|
| 21218 | -> Pre-screening set to shark
|
|---|
| 21219 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21220 | ----------------------
|
|---|
| 21221 | SHARK INTEGRAL PACKAGE
|
|---|
| 21222 | ----------------------
|
|---|
| 21223 |
|
|---|
| 21224 | Number of atoms ... 10
|
|---|
| 21225 | Number of basis functions ... 345
|
|---|
| 21226 | Number of shells ... 135
|
|---|
| 21227 | Maximum angular momentum ... 3
|
|---|
| 21228 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21229 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21230 | Printlevel ... 2
|
|---|
| 21231 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21232 | Coulomb Range Separation ... NOT USED
|
|---|
| 21233 | Exchange Range Separation ... NOT USED
|
|---|
| 21234 | Finite Nucleus Model ... NOT USED
|
|---|
| 21235 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21236 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21237 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21238 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21239 | Integral threshold ... 1.000000e-12
|
|---|
| 21240 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21241 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21242 |
|
|---|
| 21243 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21244 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21245 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21246 | -> Checking for pre-screening matrix
|
|---|
| 21247 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21248 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21249 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21250 | -> Pre-screening check done
|
|---|
| 21251 | -> done initializing partial contraction
|
|---|
| 21252 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21253 | -> Pre-screening successfully read from disk
|
|---|
| 21254 | -> Pre-screening set to shark
|
|---|
| 21255 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21256 | ----------------------
|
|---|
| 21257 | SHARK INTEGRAL PACKAGE
|
|---|
| 21258 | ----------------------
|
|---|
| 21259 |
|
|---|
| 21260 | Number of atoms ... 10
|
|---|
| 21261 | Number of basis functions ... 345
|
|---|
| 21262 | Number of shells ... 135
|
|---|
| 21263 | Maximum angular momentum ... 3
|
|---|
| 21264 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21265 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21266 | Printlevel ... 2
|
|---|
| 21267 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21268 | Coulomb Range Separation ... NOT USED
|
|---|
| 21269 | Exchange Range Separation ... NOT USED
|
|---|
| 21270 | Finite Nucleus Model ... NOT USED
|
|---|
| 21271 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21272 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21273 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21274 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21275 | Integral threshold ... 1.000000e-12
|
|---|
| 21276 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21277 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21278 |
|
|---|
| 21279 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21280 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21281 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21282 | -> Checking for pre-screening matrix
|
|---|
| 21283 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21284 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21285 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21286 | -> Pre-screening check done
|
|---|
| 21287 | -> done initializing partial contraction
|
|---|
| 21288 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21289 | -> Pre-screening successfully read from disk
|
|---|
| 21290 | -> Pre-screening set to shark
|
|---|
| 21291 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21292 | ----------------------
|
|---|
| 21293 | SHARK INTEGRAL PACKAGE
|
|---|
| 21294 | ----------------------
|
|---|
| 21295 |
|
|---|
| 21296 | Number of atoms ... 10
|
|---|
| 21297 | Number of basis functions ... 345
|
|---|
| 21298 | Number of shells ... 135
|
|---|
| 21299 | Maximum angular momentum ... 3
|
|---|
| 21300 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21301 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21302 | Printlevel ... 2
|
|---|
| 21303 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21304 | Coulomb Range Separation ... NOT USED
|
|---|
| 21305 | Exchange Range Separation ... NOT USED
|
|---|
| 21306 | Finite Nucleus Model ... NOT USED
|
|---|
| 21307 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21308 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21309 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21310 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21311 | Integral threshold ... 1.000000e-12
|
|---|
| 21312 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21313 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21314 |
|
|---|
| 21315 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21316 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21317 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21318 | -> Checking for pre-screening matrix
|
|---|
| 21319 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21320 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21321 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21322 | -> Pre-screening check done
|
|---|
| 21323 | -> done initializing partial contraction
|
|---|
| 21324 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21325 | -> Pre-screening successfully read from disk
|
|---|
| 21326 | -> Pre-screening set to shark
|
|---|
| 21327 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21328 | ----------------------
|
|---|
| 21329 | SHARK INTEGRAL PACKAGE
|
|---|
| 21330 | ----------------------
|
|---|
| 21331 |
|
|---|
| 21332 | Number of atoms ... 10
|
|---|
| 21333 | Number of basis functions ... 345
|
|---|
| 21334 | Number of shells ... 135
|
|---|
| 21335 | Maximum angular momentum ... 3
|
|---|
| 21336 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21337 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21338 | Printlevel ... 2
|
|---|
| 21339 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21340 | Coulomb Range Separation ... NOT USED
|
|---|
| 21341 | Exchange Range Separation ... NOT USED
|
|---|
| 21342 | Finite Nucleus Model ... NOT USED
|
|---|
| 21343 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21344 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21345 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21346 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21347 | Integral threshold ... 1.000000e-12
|
|---|
| 21348 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21349 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21350 |
|
|---|
| 21351 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21352 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21353 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21354 | -> Checking for pre-screening matrix
|
|---|
| 21355 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21356 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21357 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21358 | -> Pre-screening check done
|
|---|
| 21359 | -> done initializing partial contraction
|
|---|
| 21360 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21361 | -> Pre-screening successfully read from disk
|
|---|
| 21362 | -> Pre-screening set to shark
|
|---|
| 21363 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21364 | ----------------------
|
|---|
| 21365 | SHARK INTEGRAL PACKAGE
|
|---|
| 21366 | ----------------------
|
|---|
| 21367 |
|
|---|
| 21368 | Number of atoms ... 10
|
|---|
| 21369 | Number of basis functions ... 345
|
|---|
| 21370 | Number of shells ... 135
|
|---|
| 21371 | Maximum angular momentum ... 3
|
|---|
| 21372 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21373 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21374 | Printlevel ... 2
|
|---|
| 21375 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21376 | Coulomb Range Separation ... NOT USED
|
|---|
| 21377 | Exchange Range Separation ... NOT USED
|
|---|
| 21378 | Finite Nucleus Model ... NOT USED
|
|---|
| 21379 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21380 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21381 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21382 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21383 | Integral threshold ... 1.000000e-12
|
|---|
| 21384 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21385 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21386 |
|
|---|
| 21387 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21388 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21389 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21390 | -> Checking for pre-screening matrix
|
|---|
| 21391 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21392 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21393 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21394 | -> Pre-screening check done
|
|---|
| 21395 | -> done initializing partial contraction
|
|---|
| 21396 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21397 | -> Pre-screening successfully read from disk
|
|---|
| 21398 | -> Pre-screening set to shark
|
|---|
| 21399 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21400 | ----------------------
|
|---|
| 21401 | SHARK INTEGRAL PACKAGE
|
|---|
| 21402 | ----------------------
|
|---|
| 21403 |
|
|---|
| 21404 | Number of atoms ... 10
|
|---|
| 21405 | Number of basis functions ... 345
|
|---|
| 21406 | Number of shells ... 135
|
|---|
| 21407 | Maximum angular momentum ... 3
|
|---|
| 21408 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21409 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21410 | Printlevel ... 2
|
|---|
| 21411 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21412 | Coulomb Range Separation ... NOT USED
|
|---|
| 21413 | Exchange Range Separation ... NOT USED
|
|---|
| 21414 | Finite Nucleus Model ... NOT USED
|
|---|
| 21415 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21416 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21417 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21418 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21419 | Integral threshold ... 1.000000e-12
|
|---|
| 21420 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21421 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21422 |
|
|---|
| 21423 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21424 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21425 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21426 | -> Checking for pre-screening matrix
|
|---|
| 21427 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21428 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21429 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21430 | -> Pre-screening check done
|
|---|
| 21431 | -> done initializing partial contraction
|
|---|
| 21432 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21433 | -> Pre-screening successfully read from disk
|
|---|
| 21434 | -> Pre-screening set to shark
|
|---|
| 21435 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21436 | ----------------------
|
|---|
| 21437 | SHARK INTEGRAL PACKAGE
|
|---|
| 21438 | ----------------------
|
|---|
| 21439 |
|
|---|
| 21440 | Number of atoms ... 10
|
|---|
| 21441 | Number of basis functions ... 345
|
|---|
| 21442 | Number of shells ... 135
|
|---|
| 21443 | Maximum angular momentum ... 3
|
|---|
| 21444 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21445 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21446 | Printlevel ... 2
|
|---|
| 21447 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21448 | Coulomb Range Separation ... NOT USED
|
|---|
| 21449 | Exchange Range Separation ... NOT USED
|
|---|
| 21450 | Finite Nucleus Model ... NOT USED
|
|---|
| 21451 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21452 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21453 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21454 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21455 | Integral threshold ... 1.000000e-12
|
|---|
| 21456 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21457 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21458 |
|
|---|
| 21459 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21460 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21461 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21462 | -> Checking for pre-screening matrix
|
|---|
| 21463 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21464 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21465 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21466 | -> Pre-screening check done
|
|---|
| 21467 | -> done initializing partial contraction
|
|---|
| 21468 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21469 | -> Pre-screening successfully read from disk
|
|---|
| 21470 | -> Pre-screening set to shark
|
|---|
| 21471 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21472 | ----------------------
|
|---|
| 21473 | SHARK INTEGRAL PACKAGE
|
|---|
| 21474 | ----------------------
|
|---|
| 21475 |
|
|---|
| 21476 | Number of atoms ... 10
|
|---|
| 21477 | Number of basis functions ... 345
|
|---|
| 21478 | Number of shells ... 135
|
|---|
| 21479 | Maximum angular momentum ... 3
|
|---|
| 21480 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21481 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21482 | Printlevel ... 2
|
|---|
| 21483 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21484 | Coulomb Range Separation ... NOT USED
|
|---|
| 21485 | Exchange Range Separation ... NOT USED
|
|---|
| 21486 | Finite Nucleus Model ... NOT USED
|
|---|
| 21487 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21488 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21489 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21490 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21491 | Integral threshold ... 1.000000e-12
|
|---|
| 21492 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21493 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21494 |
|
|---|
| 21495 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21496 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21497 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21498 | -> Checking for pre-screening matrix
|
|---|
| 21499 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21500 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21501 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21502 | -> Pre-screening check done
|
|---|
| 21503 | -> done initializing partial contraction
|
|---|
| 21504 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21505 | -> Pre-screening successfully read from disk
|
|---|
| 21506 | -> Pre-screening set to shark
|
|---|
| 21507 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21508 | ----------------------
|
|---|
| 21509 | SHARK INTEGRAL PACKAGE
|
|---|
| 21510 | ----------------------
|
|---|
| 21511 |
|
|---|
| 21512 | Number of atoms ... 10
|
|---|
| 21513 | Number of basis functions ... 345
|
|---|
| 21514 | Number of shells ... 135
|
|---|
| 21515 | Maximum angular momentum ... 3
|
|---|
| 21516 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21517 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21518 | Printlevel ... 2
|
|---|
| 21519 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21520 | Coulomb Range Separation ... NOT USED
|
|---|
| 21521 | Exchange Range Separation ... NOT USED
|
|---|
| 21522 | Finite Nucleus Model ... NOT USED
|
|---|
| 21523 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21524 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21525 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21526 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21527 | Integral threshold ... 1.000000e-12
|
|---|
| 21528 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21529 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21530 |
|
|---|
| 21531 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21532 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21533 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21534 | -> Checking for pre-screening matrix
|
|---|
| 21535 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21536 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21537 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21538 | -> Pre-screening check done
|
|---|
| 21539 | -> done initializing partial contraction
|
|---|
| 21540 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21541 | -> Pre-screening successfully read from disk
|
|---|
| 21542 | -> Pre-screening set to shark
|
|---|
| 21543 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21544 | ----------------------
|
|---|
| 21545 | SHARK INTEGRAL PACKAGE
|
|---|
| 21546 | ----------------------
|
|---|
| 21547 |
|
|---|
| 21548 | Number of atoms ... 10
|
|---|
| 21549 | Number of basis functions ... 345
|
|---|
| 21550 | Number of shells ... 135
|
|---|
| 21551 | Maximum angular momentum ... 3
|
|---|
| 21552 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21553 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21554 | Printlevel ... 2
|
|---|
| 21555 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21556 | Coulomb Range Separation ... NOT USED
|
|---|
| 21557 | Exchange Range Separation ... NOT USED
|
|---|
| 21558 | Finite Nucleus Model ... NOT USED
|
|---|
| 21559 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21560 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21561 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21562 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21563 | Integral threshold ... 1.000000e-12
|
|---|
| 21564 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21565 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21566 |
|
|---|
| 21567 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21568 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21569 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21570 | -> Checking for pre-screening matrix
|
|---|
| 21571 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21572 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21573 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21574 | -> Pre-screening check done
|
|---|
| 21575 | -> done initializing partial contraction
|
|---|
| 21576 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21577 | -> Pre-screening successfully read from disk
|
|---|
| 21578 | -> Pre-screening set to shark
|
|---|
| 21579 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21580 | ----------------------
|
|---|
| 21581 | SHARK INTEGRAL PACKAGE
|
|---|
| 21582 | ----------------------
|
|---|
| 21583 |
|
|---|
| 21584 | Number of atoms ... 10
|
|---|
| 21585 | Number of basis functions ... 345
|
|---|
| 21586 | Number of shells ... 135
|
|---|
| 21587 | Maximum angular momentum ... 3
|
|---|
| 21588 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21589 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21590 | Printlevel ... 2
|
|---|
| 21591 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21592 | Coulomb Range Separation ... NOT USED
|
|---|
| 21593 | Exchange Range Separation ... NOT USED
|
|---|
| 21594 | Finite Nucleus Model ... NOT USED
|
|---|
| 21595 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21596 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21597 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21598 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21599 | Integral threshold ... 1.000000e-12
|
|---|
| 21600 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21601 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21602 |
|
|---|
| 21603 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21604 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21605 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21606 | -> Checking for pre-screening matrix
|
|---|
| 21607 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21608 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21609 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21610 | -> Pre-screening check done
|
|---|
| 21611 | -> done initializing partial contraction
|
|---|
| 21612 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21613 | -> Pre-screening successfully read from disk
|
|---|
| 21614 | -> Pre-screening set to shark
|
|---|
| 21615 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21616 | ----------------------
|
|---|
| 21617 | SHARK INTEGRAL PACKAGE
|
|---|
| 21618 | ----------------------
|
|---|
| 21619 |
|
|---|
| 21620 | Number of atoms ... 10
|
|---|
| 21621 | Number of basis functions ... 345
|
|---|
| 21622 | Number of shells ... 135
|
|---|
| 21623 | Maximum angular momentum ... 3
|
|---|
| 21624 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21625 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21626 | Printlevel ... 2
|
|---|
| 21627 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21628 | Coulomb Range Separation ... NOT USED
|
|---|
| 21629 | Exchange Range Separation ... NOT USED
|
|---|
| 21630 | Finite Nucleus Model ... NOT USED
|
|---|
| 21631 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21632 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21633 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21634 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21635 | Integral threshold ... 1.000000e-12
|
|---|
| 21636 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21637 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21638 |
|
|---|
| 21639 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21640 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21641 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21642 | -> Checking for pre-screening matrix
|
|---|
| 21643 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21644 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21645 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21646 | -> Pre-screening check done
|
|---|
| 21647 | -> done initializing partial contraction
|
|---|
| 21648 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21649 | -> Pre-screening successfully read from disk
|
|---|
| 21650 | -> Pre-screening set to shark
|
|---|
| 21651 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21652 | ----------------------
|
|---|
| 21653 | SHARK INTEGRAL PACKAGE
|
|---|
| 21654 | ----------------------
|
|---|
| 21655 |
|
|---|
| 21656 | Number of atoms ... 10
|
|---|
| 21657 | Number of basis functions ... 345
|
|---|
| 21658 | Number of shells ... 135
|
|---|
| 21659 | Maximum angular momentum ... 3
|
|---|
| 21660 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21661 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21662 | Printlevel ... 2
|
|---|
| 21663 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21664 | Coulomb Range Separation ... NOT USED
|
|---|
| 21665 | Exchange Range Separation ... NOT USED
|
|---|
| 21666 | Finite Nucleus Model ... NOT USED
|
|---|
| 21667 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21668 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21669 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21670 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21671 | Integral threshold ... 1.000000e-12
|
|---|
| 21672 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21673 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21674 |
|
|---|
| 21675 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21676 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21677 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21678 | -> Checking for pre-screening matrix
|
|---|
| 21679 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21680 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21681 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21682 | -> Pre-screening check done
|
|---|
| 21683 | -> done initializing partial contraction
|
|---|
| 21684 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21685 | -> Pre-screening successfully read from disk
|
|---|
| 21686 | -> Pre-screening set to shark
|
|---|
| 21687 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21688 | ----------------------
|
|---|
| 21689 | SHARK INTEGRAL PACKAGE
|
|---|
| 21690 | ----------------------
|
|---|
| 21691 |
|
|---|
| 21692 | Number of atoms ... 10
|
|---|
| 21693 | Number of basis functions ... 345
|
|---|
| 21694 | Number of shells ... 135
|
|---|
| 21695 | Maximum angular momentum ... 3
|
|---|
| 21696 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21697 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21698 | Printlevel ... 2
|
|---|
| 21699 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21700 | Coulomb Range Separation ... NOT USED
|
|---|
| 21701 | Exchange Range Separation ... NOT USED
|
|---|
| 21702 | Finite Nucleus Model ... NOT USED
|
|---|
| 21703 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21704 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21705 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21706 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21707 | Integral threshold ... 1.000000e-12
|
|---|
| 21708 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21709 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21710 |
|
|---|
| 21711 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21712 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21713 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21714 | -> Checking for pre-screening matrix
|
|---|
| 21715 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21716 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21717 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21718 | -> Pre-screening check done
|
|---|
| 21719 | -> done initializing partial contraction
|
|---|
| 21720 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21721 | -> Pre-screening successfully read from disk
|
|---|
| 21722 | -> Pre-screening set to shark
|
|---|
| 21723 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21724 | ----------------------
|
|---|
| 21725 | SHARK INTEGRAL PACKAGE
|
|---|
| 21726 | ----------------------
|
|---|
| 21727 |
|
|---|
| 21728 | Number of atoms ... 10
|
|---|
| 21729 | Number of basis functions ... 345
|
|---|
| 21730 | Number of shells ... 135
|
|---|
| 21731 | Maximum angular momentum ... 3
|
|---|
| 21732 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21733 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21734 | Printlevel ... 2
|
|---|
| 21735 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21736 | Coulomb Range Separation ... NOT USED
|
|---|
| 21737 | Exchange Range Separation ... NOT USED
|
|---|
| 21738 | Finite Nucleus Model ... NOT USED
|
|---|
| 21739 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21740 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21741 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21742 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21743 | Integral threshold ... 1.000000e-12
|
|---|
| 21744 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21745 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21746 |
|
|---|
| 21747 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21748 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21749 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21750 | -> Checking for pre-screening matrix
|
|---|
| 21751 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21752 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21753 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21754 | -> Pre-screening check done
|
|---|
| 21755 | -> done initializing partial contraction
|
|---|
| 21756 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21757 | -> Pre-screening successfully read from disk
|
|---|
| 21758 | -> Pre-screening set to shark
|
|---|
| 21759 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21760 | ----------------------
|
|---|
| 21761 | SHARK INTEGRAL PACKAGE
|
|---|
| 21762 | ----------------------
|
|---|
| 21763 |
|
|---|
| 21764 | Number of atoms ... 10
|
|---|
| 21765 | Number of basis functions ... 345
|
|---|
| 21766 | Number of shells ... 135
|
|---|
| 21767 | Maximum angular momentum ... 3
|
|---|
| 21768 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21769 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21770 | Printlevel ... 2
|
|---|
| 21771 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21772 | Coulomb Range Separation ... NOT USED
|
|---|
| 21773 | Exchange Range Separation ... NOT USED
|
|---|
| 21774 | Finite Nucleus Model ... NOT USED
|
|---|
| 21775 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21776 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21777 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21778 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21779 | Integral threshold ... 1.000000e-12
|
|---|
| 21780 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21781 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21782 |
|
|---|
| 21783 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21784 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21785 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21786 | -> Checking for pre-screening matrix
|
|---|
| 21787 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21788 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21789 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21790 | -> Pre-screening check done
|
|---|
| 21791 | -> done initializing partial contraction
|
|---|
| 21792 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21793 | -> Pre-screening successfully read from disk
|
|---|
| 21794 | -> Pre-screening set to shark
|
|---|
| 21795 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21796 | ----------------------
|
|---|
| 21797 | SHARK INTEGRAL PACKAGE
|
|---|
| 21798 | ----------------------
|
|---|
| 21799 |
|
|---|
| 21800 | Number of atoms ... 10
|
|---|
| 21801 | Number of basis functions ... 345
|
|---|
| 21802 | Number of shells ... 135
|
|---|
| 21803 | Maximum angular momentum ... 3
|
|---|
| 21804 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21805 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21806 | Printlevel ... 2
|
|---|
| 21807 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21808 | Coulomb Range Separation ... NOT USED
|
|---|
| 21809 | Exchange Range Separation ... NOT USED
|
|---|
| 21810 | Finite Nucleus Model ... NOT USED
|
|---|
| 21811 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21812 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21813 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21814 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21815 | Integral threshold ... 1.000000e-12
|
|---|
| 21816 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21817 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21818 |
|
|---|
| 21819 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21820 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21821 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21822 | -> Checking for pre-screening matrix
|
|---|
| 21823 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21824 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21825 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21826 | -> Pre-screening check done
|
|---|
| 21827 | -> done initializing partial contraction
|
|---|
| 21828 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21829 | -> Pre-screening successfully read from disk
|
|---|
| 21830 | -> Pre-screening set to shark
|
|---|
| 21831 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21832 | ----------------------
|
|---|
| 21833 | SHARK INTEGRAL PACKAGE
|
|---|
| 21834 | ----------------------
|
|---|
| 21835 |
|
|---|
| 21836 | Number of atoms ... 10
|
|---|
| 21837 | Number of basis functions ... 345
|
|---|
| 21838 | Number of shells ... 135
|
|---|
| 21839 | Maximum angular momentum ... 3
|
|---|
| 21840 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21841 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21842 | Printlevel ... 2
|
|---|
| 21843 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21844 | Coulomb Range Separation ... NOT USED
|
|---|
| 21845 | Exchange Range Separation ... NOT USED
|
|---|
| 21846 | Finite Nucleus Model ... NOT USED
|
|---|
| 21847 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21848 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21849 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21850 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21851 | Integral threshold ... 1.000000e-12
|
|---|
| 21852 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21853 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21854 |
|
|---|
| 21855 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21856 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21857 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21858 | -> Checking for pre-screening matrix
|
|---|
| 21859 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21860 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21861 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21862 | -> Pre-screening check done
|
|---|
| 21863 | -> done initializing partial contraction
|
|---|
| 21864 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21865 | -> Pre-screening successfully read from disk
|
|---|
| 21866 | -> Pre-screening set to shark
|
|---|
| 21867 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21868 | ----------------------
|
|---|
| 21869 | SHARK INTEGRAL PACKAGE
|
|---|
| 21870 | ----------------------
|
|---|
| 21871 |
|
|---|
| 21872 | Number of atoms ... 10
|
|---|
| 21873 | Number of basis functions ... 345
|
|---|
| 21874 | Number of shells ... 135
|
|---|
| 21875 | Maximum angular momentum ... 3
|
|---|
| 21876 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21877 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21878 | Printlevel ... 2
|
|---|
| 21879 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21880 | Coulomb Range Separation ... NOT USED
|
|---|
| 21881 | Exchange Range Separation ... NOT USED
|
|---|
| 21882 | Finite Nucleus Model ... NOT USED
|
|---|
| 21883 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21884 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21885 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21886 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21887 | Integral threshold ... 1.000000e-12
|
|---|
| 21888 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21889 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21890 |
|
|---|
| 21891 | SHARK General Contraction Test: (Partially) Generally contracted basis detected
|
|---|
| 21892 | -> Decontract basis set ... ok (NBasis(old)=308 Nbasis(new)=345 NShells(old)=108 NShells(new)=135
|
|---|
| 21893 | -> Initialize Partial General Contraction ... ok
|
|---|
| 21894 | -> Checking for pre-screening matrix
|
|---|
| 21895 | -> Pre-screening matrix found on disk - Trying to read with NShells=135
|
|---|
| 21896 | -> Passing Pre-screening matrix on to SHARK ...ok
|
|---|
| 21897 | -> Leaving CheckPreScreeningMatrix
|
|---|
| 21898 | -> Pre-screening check done
|
|---|
| 21899 | -> done initializing partial contraction
|
|---|
| 21900 | SHARK Warning: The basis set dimension has changed.
|
|---|
| 21901 | -> Pre-screening successfully read from disk
|
|---|
| 21902 | -> Pre-screening set to shark
|
|---|
| 21903 | -> Redoing Shell Pair Data ... ok
|
|---|
| 21904 | ----------------------
|
|---|
| 21905 | SHARK INTEGRAL PACKAGE
|
|---|
| 21906 | ----------------------
|
|---|
| 21907 |
|
|---|
| 21908 | Number of atoms ... 10
|
|---|
| 21909 | Number of basis functions ... 345
|
|---|
| 21910 | Number of shells ... 135
|
|---|
| 21911 | Maximum angular momentum ... 3
|
|---|
| 21912 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 21913 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 21914 | Printlevel ... 2
|
|---|
| 21915 | Contraction scheme used ... PARTIAL GENERAL contraction
|
|---|
| 21916 | Coulomb Range Separation ... NOT USED
|
|---|
| 21917 | Exchange Range Separation ... NOT USED
|
|---|
| 21918 | Finite Nucleus Model ... NOT USED
|
|---|
| 21919 | Auxiliary Coulomb fitting basis ... NOT available
|
|---|
| 21920 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 21921 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 21922 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 21923 | Integral threshold ... 1.000000e-12
|
|---|
| 21924 | Primitive cut-off ... 1.000000e-14
|
|---|
| 21925 | Primitive pair pre-selection threshold ... 1.000000e-14
|
|---|
| 21926 |
|
|---|
| 21927 |
|
|---|
| 21928 | -----------------------
|
|---|
| 21929 | VIBRATIONAL FREQUENCIES
|
|---|
| 21930 | -----------------------
|
|---|
| 21931 |
|
|---|
| 21932 | Scaling factor for frequencies = 1.000000000 (already applied!)
|
|---|
| 21933 |
|
|---|
| 21934 | 0: 0.00 cm**-1
|
|---|
| 21935 | 1: 0.00 cm**-1
|
|---|
| 21936 | 2: 0.00 cm**-1
|
|---|
| 21937 | 3: 0.00 cm**-1
|
|---|
| 21938 | 4: 0.00 cm**-1
|
|---|
| 21939 | 5: 0.00 cm**-1
|
|---|
| 21940 | 6: 53.13 cm**-1
|
|---|
| 21941 | 7: 53.21 cm**-1
|
|---|
| 21942 | 8: 61.44 cm**-1
|
|---|
| 21943 | 9: 133.18 cm**-1
|
|---|
| 21944 | 10: 265.63 cm**-1
|
|---|
| 21945 | 11: 290.61 cm**-1
|
|---|
| 21946 | 12: 468.82 cm**-1
|
|---|
| 21947 | 13: 871.64 cm**-1
|
|---|
| 21948 | 14: 972.47 cm**-1
|
|---|
| 21949 | 15: 1055.04 cm**-1
|
|---|
| 21950 | 16: 1182.17 cm**-1
|
|---|
| 21951 | 17: 1238.67 cm**-1
|
|---|
| 21952 | 18: 1350.33 cm**-1
|
|---|
| 21953 | 19: 1460.79 cm**-1
|
|---|
| 21954 | 20: 1510.34 cm**-1
|
|---|
| 21955 | 21: 1529.06 cm**-1
|
|---|
| 21956 | 22: 1659.19 cm**-1
|
|---|
| 21957 | 23: 2568.50 cm**-1
|
|---|
| 21958 | 24: 2722.54 cm**-1
|
|---|
| 21959 | 25: 3010.99 cm**-1
|
|---|
| 21960 | 26: 3082.79 cm**-1
|
|---|
| 21961 | 27: 3113.43 cm**-1
|
|---|
| 21962 | 28: 3494.29 cm**-1
|
|---|
| 21963 | 29: 3576.28 cm**-1
|
|---|
| 21964 |
|
|---|
| 21965 |
|
|---|
| 21966 | ------------
|
|---|
| 21967 | NORMAL MODES
|
|---|
| 21968 | ------------
|
|---|
| 21969 |
|
|---|
| 21970 | These modes are the cartesian displacements weighted by the diagonal matrix
|
|---|
| 21971 | M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom
|
|---|
| 21972 | Thus, these vectors are normalized but *not* orthogonal
|
|---|
| 21973 |
|
|---|
| 21974 | 0 1 2 3 4 5
|
|---|
| 21975 | 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21976 | 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21977 | 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21978 | 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21979 | 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21980 | 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21981 | 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21982 | 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21983 | 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21984 | 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21985 | 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21986 | 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21987 | 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21988 | 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21989 | 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21990 | 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21991 | 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21992 | 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21993 | 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21994 | 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21995 | 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21996 | 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21997 | 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21998 | 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 21999 | 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 22000 | 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 22001 | 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 22002 | 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 22003 | 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 22004 | 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 22005 | 6 7 8 9 10 11
|
|---|
| 22006 | 0 -0.050365 -0.069490 0.000124 0.177770 -0.022746 -0.000003
|
|---|
| 22007 | 1 0.043307 0.059677 -0.000076 -0.025167 -0.007873 -0.000008
|
|---|
| 22008 | 2 -0.027013 0.024221 0.028792 0.000020 0.000006 -0.007507
|
|---|
| 22009 | 3 -0.049470 -0.068263 0.000124 0.189135 -0.018371 0.000002
|
|---|
| 22010 | 4 -0.084780 -0.116778 0.000069 -0.173449 -0.651684 -0.000426
|
|---|
| 22011 | 5 -0.049379 0.044005 -0.193616 0.000101 -0.000324 0.405406
|
|---|
| 22012 | 6 0.081534 0.112244 -0.000027 0.316749 0.742059 0.000507
|
|---|
| 22013 | 7 0.050139 0.069087 -0.000085 -0.017795 0.032381 0.000019
|
|---|
| 22014 | 8 0.878462 -0.787284 -0.161098 -0.000844 0.000096 -0.016994
|
|---|
| 22015 | 9 -0.028570 -0.039144 -0.000020 -0.385628 0.032344 -0.000005
|
|---|
| 22016 | 10 -0.028124 -0.038748 0.000048 0.067480 0.019814 0.000028
|
|---|
| 22017 | 11 -0.037639 0.033635 -0.044345 0.000046 -0.000006 0.027496
|
|---|
| 22018 | 12 -0.089253 -0.039957 -0.301066 -0.450832 0.029271 0.440660
|
|---|
| 22019 | 13 0.083183 0.001902 0.086243 0.222245 0.010263 -0.100648
|
|---|
| 22020 | 14 -0.026104 0.023066 0.141540 0.002469 0.003654 -0.251036
|
|---|
| 22021 | 15 -0.015849 -0.104296 0.301034 -0.451169 0.029806 -0.440599
|
|---|
| 22022 | 16 -0.016006 0.090413 -0.086168 0.222508 0.010142 0.100494
|
|---|
| 22023 | 17 -0.025514 0.023781 0.141700 -0.002672 -0.003323 -0.251260
|
|---|
| 22024 | 18 0.130349 0.179587 -0.000239 -0.012225 -0.030276 -0.000026
|
|---|
| 22025 | 19 -0.065542 -0.090311 0.000110 -0.021047 0.037408 0.000030
|
|---|
| 22026 | 20 0.037205 -0.033302 -0.014372 -0.000023 -0.000015 0.002961
|
|---|
| 22027 | 21 0.205041 0.282403 -0.000393 0.167726 -0.065176 -0.000072
|
|---|
| 22028 | 22 0.030986 0.042440 0.000174 0.214108 -0.006664 0.000128
|
|---|
| 22029 | 23 0.136132 -0.120927 0.466211 -0.000647 -0.000226 0.288577
|
|---|
| 22030 | 24 0.096985 0.265343 -0.399819 0.046645 -0.042241 -0.275833
|
|---|
| 22031 | 25 -0.073114 -0.236796 0.111893 -0.178281 0.067281 0.030026
|
|---|
| 22032 | 26 0.011768 -0.010697 -0.260533 0.000937 -0.000191 -0.176962
|
|---|
| 22033 | 27 0.213683 0.162596 0.399325 0.045808 -0.042659 0.275822
|
|---|
| 22034 | 28 -0.193106 -0.129770 -0.111685 -0.177913 0.067347 -0.030089
|
|---|
| 22035 | 29 0.011564 -0.011126 -0.260347 -0.000358 0.000401 -0.176878
|
|---|
| 22036 | 12 13 14 15 16 17
|
|---|
| 22037 | 0 0.000007 -0.000572 -0.000001 0.000191 -0.000323 0.019479
|
|---|
| 22038 | 1 -0.000007 -0.001322 -0.000000 0.000633 0.000564 0.022946
|
|---|
| 22039 | 2 -0.012908 -0.000000 0.000240 -0.000000 0.000000 -0.000000
|
|---|
| 22040 | 3 0.000006 -0.006798 0.000001 0.004418 0.006142 0.010066
|
|---|
| 22041 | 4 -0.000028 0.010079 0.000008 -0.016523 -0.014740 -0.761138
|
|---|
| 22042 | 5 0.898849 -0.000010 -0.023385 0.000012 0.000001 0.000008
|
|---|
| 22043 | 6 0.000042 0.047104 0.000010 -0.016599 -0.015198 -0.645563
|
|---|
| 22044 | 7 -0.000005 0.001466 0.000000 -0.000701 -0.000686 -0.032454
|
|---|
| 22045 | 8 -0.018792 0.000012 -0.000135 -0.000004 -0.000003 -0.000000
|
|---|
| 22046 | 9 0.000008 -0.053506 0.000005 0.073737 0.106393 -0.000693
|
|---|
| 22047 | 10 -0.000010 0.108763 0.000019 0.299883 -0.008052 0.003737
|
|---|
| 22048 | 11 -0.056270 -0.000048 -0.005049 -0.000118 0.000015 0.000000
|
|---|
| 22049 | 12 -0.266492 0.382758 0.008393 0.032809 -0.144736 0.015760
|
|---|
| 22050 | 13 0.070504 -0.496791 -0.463094 0.407611 0.210152 -0.024926
|
|---|
| 22051 | 14 0.110433 -0.098623 0.120154 0.011203 0.087598 -0.002260
|
|---|
| 22052 | 15 0.266482 0.382724 -0.008385 0.032810 -0.144698 0.015750
|
|---|
| 22053 | 16 -0.070421 -0.496788 0.463183 0.407522 0.210071 -0.024914
|
|---|
| 22054 | 17 0.110578 0.099083 0.119824 -0.011562 -0.087805 0.002282
|
|---|
| 22055 | 18 -0.000024 -0.030558 -0.000001 -0.047468 -0.144782 -0.000161
|
|---|
| 22056 | 19 0.000018 -0.029734 -0.000045 -0.351436 -0.000567 0.004690
|
|---|
| 22057 | 20 0.000292 0.000012 -0.060655 0.000158 -0.000015 -0.000003
|
|---|
| 22058 | 21 -0.000040 0.177125 -0.000027 -0.228081 0.289286 -0.005379
|
|---|
| 22059 | 22 -0.000002 0.245752 0.000100 -0.567632 0.561657 -0.000429
|
|---|
| 22060 | 23 -0.002792 -0.000091 0.264928 0.000134 -0.000202 0.000003
|
|---|
| 22061 | 24 0.049768 0.071241 0.137372 -0.145418 0.132517 0.001480
|
|---|
| 22062 | 25 0.038930 -0.189482 0.438139 -0.116388 -0.432832 0.004093
|
|---|
| 22063 | 26 0.044778 0.025332 0.151520 -0.008131 0.079581 0.001542
|
|---|
| 22064 | 27 -0.049815 0.071263 -0.137415 -0.145335 0.132548 0.001478
|
|---|
| 22065 | 28 -0.038838 -0.189460 -0.438059 -0.116171 -0.432873 0.004080
|
|---|
| 22066 | 29 0.044790 -0.025174 0.151846 0.008116 -0.079205 -0.001542
|
|---|
| 22067 | 18 19 20 21 22 23
|
|---|
| 22068 | 0 -0.000000 -0.000536 -0.000317 -0.000000 -0.000309 -0.031512
|
|---|
| 22069 | 1 0.000000 0.000128 0.000237 0.000000 -0.000095 -0.001420
|
|---|
| 22070 | 2 0.000146 0.000000 -0.000000 -0.000032 0.000000 0.000000
|
|---|
| 22071 | 3 0.000001 0.009186 0.007170 0.000002 0.003952 0.997823
|
|---|
| 22072 | 4 -0.000005 -0.003029 -0.005291 -0.000002 0.006217 -0.004265
|
|---|
| 22073 | 5 -0.007101 -0.000001 0.000020 -0.007716 0.000005 0.000000
|
|---|
| 22074 | 6 0.000000 -0.002961 -0.004506 -0.000002 0.002169 -0.013088
|
|---|
| 22075 | 7 0.000000 -0.000078 -0.000760 -0.000000 0.000422 0.052779
|
|---|
| 22076 | 8 -0.002287 -0.000000 -0.000004 0.003170 -0.000004 0.000000
|
|---|
| 22077 | 9 0.000008 -0.003370 0.012705 0.000005 0.044996 -0.000296
|
|---|
| 22078 | 10 -0.000049 -0.012981 -0.003527 -0.000010 0.058668 -0.000155
|
|---|
| 22079 | 11 -0.098297 0.000007 0.000008 -0.021916 -0.000019 -0.000000
|
|---|
| 22080 | 12 -0.061483 0.007809 -0.004374 -0.009516 -0.422894 0.007053
|
|---|
| 22081 | 13 -0.536007 0.026610 0.008926 -0.083986 -0.382208 -0.003122
|
|---|
| 22082 | 14 0.097457 -0.015771 0.006102 0.007350 0.410476 -0.000135
|
|---|
| 22083 | 15 0.061497 0.007801 -0.004376 0.009521 -0.422742 0.007056
|
|---|
| 22084 | 16 0.536070 0.026589 0.008873 0.084001 -0.382465 -0.003126
|
|---|
| 22085 | 17 0.097127 0.015748 -0.006116 0.007298 -0.410313 0.000140
|
|---|
| 22086 | 18 -0.000017 -0.044487 0.046794 0.000016 0.017517 0.000679
|
|---|
| 22087 | 19 0.000062 -0.111271 -0.036707 -0.000026 -0.010095 0.000986
|
|---|
| 22088 | 20 0.137504 0.000037 0.000031 -0.041717 0.000010 -0.000000
|
|---|
| 22089 | 21 0.000050 0.312073 0.305123 0.000000 0.002410 -0.012959
|
|---|
| 22090 | 22 -0.000092 0.383981 0.361684 0.000368 -0.038965 -0.001610
|
|---|
| 22091 | 23 -0.304481 -0.000117 -0.000281 0.682593 0.000014 -0.000001
|
|---|
| 22092 | 24 -0.198128 0.129789 -0.511357 0.259690 0.006564 0.004916
|
|---|
| 22093 | 25 -0.305530 0.533667 0.052517 -0.433762 0.052515 -0.002607
|
|---|
| 22094 | 26 -0.078302 0.260030 -0.349060 0.054897 0.009410 -0.003653
|
|---|
| 22095 | 27 0.198155 0.129838 -0.511310 -0.259951 0.006572 0.004915
|
|---|
| 22096 | 28 0.305504 0.533432 0.052588 0.433837 0.052534 -0.002603
|
|---|
| 22097 | 29 -0.078521 -0.260432 0.348871 0.054651 -0.009452 0.003657
|
|---|
| 22098 | 24 25 26 27 28 29
|
|---|
| 22099 | 0 -0.003663 0.000306 -0.000063 -0.000000 -0.000107 -0.000000
|
|---|
| 22100 | 1 0.030951 -0.000040 0.000033 0.000000 -0.000001 0.000000
|
|---|
| 22101 | 2 -0.000000 0.000000 -0.000000 0.000017 0.000000 0.000000
|
|---|
| 22102 | 3 0.051289 -0.011377 0.000597 -0.000000 0.004067 0.000000
|
|---|
| 22103 | 4 0.014895 0.000821 0.001518 -0.000000 0.000107 -0.000000
|
|---|
| 22104 | 5 -0.000000 -0.000002 0.000001 0.000991 0.000001 -0.000732
|
|---|
| 22105 | 6 0.064714 0.000118 0.000302 0.000000 0.000023 -0.000000
|
|---|
| 22106 | 7 -0.995983 0.001066 -0.001171 0.000000 0.000012 0.000000
|
|---|
| 22107 | 8 0.000002 -0.000000 0.000000 -0.000594 -0.000001 0.000060
|
|---|
| 22108 | 9 -0.000050 -0.000047 -0.001488 0.000001 0.050776 0.000018
|
|---|
| 22109 | 10 -0.000046 -0.000650 -0.000789 -0.000001 0.025260 -0.000027
|
|---|
| 22110 | 11 -0.000000 0.000000 -0.000000 -0.002192 0.000006 -0.080695
|
|---|
| 22111 | 12 0.000023 -0.003263 0.008044 0.009479 -0.359433 0.392620
|
|---|
| 22112 | 13 -0.000038 -0.001255 0.001704 -0.001764 -0.161667 0.159553
|
|---|
| 22113 | 14 0.000114 0.004117 0.013358 0.013124 -0.585598 0.562856
|
|---|
| 22114 | 15 0.000023 -0.003262 0.008043 -0.009486 -0.359545 -0.392866
|
|---|
| 22115 | 16 -0.000038 -0.001258 0.001696 0.001773 -0.161211 -0.159174
|
|---|
| 22116 | 17 -0.000114 -0.004118 -0.013350 0.013124 0.585500 0.562959
|
|---|
| 22117 | 18 -0.000030 0.021417 0.088098 -0.000034 0.002994 0.000000
|
|---|
| 22118 | 19 0.000001 -0.051265 -0.005055 0.000039 -0.002506 -0.000002
|
|---|
| 22119 | 20 0.000000 0.000022 0.000036 0.093045 0.000002 -0.002426
|
|---|
| 22120 | 21 -0.001136 -0.682347 -0.408844 0.000097 -0.011077 -0.000001
|
|---|
| 22121 | 22 -0.000243 0.494848 0.306587 -0.000064 0.003209 0.000000
|
|---|
| 22122 | 23 -0.000000 -0.000277 -0.000161 0.024140 -0.000002 0.000091
|
|---|
| 22123 | 24 0.001164 0.218060 -0.317178 0.398406 -0.005899 -0.008131
|
|---|
| 22124 | 25 0.000079 0.063127 -0.119862 0.133907 -0.000776 -0.003476
|
|---|
| 22125 | 26 -0.000883 -0.302628 0.500089 -0.564523 0.010553 0.012425
|
|---|
| 22126 | 27 0.001165 0.218001 -0.317273 -0.398100 -0.005899 0.008126
|
|---|
| 22127 | 28 0.000080 0.063379 -0.120345 -0.134306 -0.000786 0.003486
|
|---|
| 22128 | 29 0.000884 0.302640 -0.500361 -0.564231 -0.010558 0.012422
|
|---|
| 22129 |
|
|---|
| 22130 |
|
|---|
| 22131 | -----------
|
|---|
| 22132 | IR SPECTRUM
|
|---|
| 22133 | -----------
|
|---|
| 22134 |
|
|---|
| 22135 | Mode freq eps Int T**2 TX TY TZ
|
|---|
| 22136 | cm**-1 L/(mol*cm) km/mol a.u.
|
|---|
| 22137 | ----------------------------------------------------------------------------
|
|---|
| 22138 | 6: 53.13 0.001944 9.82 0.011420 ( 0.033842 0.003575 0.101299)
|
|---|
| 22139 | 7: 53.21 0.001436 7.26 0.008420 ( 0.041871 0.004404 -0.081534)
|
|---|
| 22140 | 8: 61.44 0.000312 1.57 0.001582 (-0.000044 0.000021 0.039779)
|
|---|
| 22141 | 9: 133.18 0.002526 12.77 0.005920 ( 0.076928 -0.001284 -0.000048)
|
|---|
| 22142 | 10: 265.63 0.003410 17.23 0.004006 ( 0.051015 -0.037469 0.000036)
|
|---|
| 22143 | 11: 290.61 0.002407 12.16 0.002585 ( 0.000059 -0.000051 -0.050838)
|
|---|
| 22144 | 12: 468.82 0.003538 17.88 0.002355 ( 0.000003 0.000004 0.048528)
|
|---|
| 22145 | 13: 871.64 0.022331 112.85 0.007995 ( 0.044804 -0.077379 0.000036)
|
|---|
| 22146 | 14: 972.47 0.000007 0.04 0.000002 ( 0.000002 -0.000006 0.001525)
|
|---|
| 22147 | 15: 1055.04 0.001649 8.33 0.000488 (-0.006956 -0.020958 0.000006)
|
|---|
| 22148 | 16: 1182.17 0.001056 5.34 0.000279 (-0.016087 0.004476 -0.000004)
|
|---|
| 22149 | 17: 1238.67 0.002234 11.29 0.000563 ( 0.023628 -0.002130 0.000004)
|
|---|
| 22150 | 18: 1350.33 0.000034 0.17 0.000008 ( 0.000003 -0.000001 -0.002808)
|
|---|
| 22151 | 19: 1460.79 0.000240 1.21 0.000051 ( 0.005356 -0.004756 0.000001)
|
|---|
| 22152 | 20: 1510.34 0.000926 4.68 0.000191 (-0.013834 0.000037 -0.000005)
|
|---|
| 22153 | 21: 1529.06 0.001519 7.68 0.000310 (-0.000004 0.000005 0.017607)
|
|---|
| 22154 | 22: 1659.19 0.004312 21.79 0.000811 (-0.025936 -0.011766 -0.000002)
|
|---|
| 22155 | 23: 2568.50 0.061674 311.67 0.007493 ( 0.082780 -0.025311 0.000008)
|
|---|
| 22156 | 24: 2722.54 0.000103 0.52 0.000012 ( 0.003351 0.000757 0.000000)
|
|---|
| 22157 | 25: 3010.99 0.009168 46.33 0.000950 ( 0.006866 -0.030051 0.000012)
|
|---|
| 22158 | 26: 3082.79 0.004518 22.83 0.000457 ( 0.020887 -0.004594 0.000010)
|
|---|
| 22159 | 27: 3113.43 0.002578 13.03 0.000258 (-0.000006 0.000009 0.016074)
|
|---|
| 22160 | 28: 3494.29 0.000101 0.51 0.000009 (-0.000388 -0.002973 0.000001)
|
|---|
| 22161 | 29: 3576.28 0.000919 4.65 0.000080 (-0.000002 0.000002 0.008957)
|
|---|
| 22162 |
|
|---|
| 22163 | * The epsilon (eps) is given for a Dirac delta lineshape.
|
|---|
| 22164 | ** The dipole moment derivative (T) already includes vibrational overlap.
|
|---|
| 22165 |
|
|---|
| 22166 | The first frequency considered to be a vibration is 6
|
|---|
| 22167 | The total number of vibrations considered is 24
|
|---|
| 22168 |
|
|---|
| 22169 |
|
|---|
| 22170 | --------------------------
|
|---|
| 22171 | THERMOCHEMISTRY AT 298.15K
|
|---|
| 22172 | --------------------------
|
|---|
| 22173 |
|
|---|
| 22174 | Temperature ... 298.15 K
|
|---|
| 22175 | Pressure ... 1.00 atm
|
|---|
| 22176 | Total Mass ... 65.03 AMU
|
|---|
| 22177 |
|
|---|
| 22178 | Throughout the following assumptions are being made:
|
|---|
| 22179 | (1) The electronic state is orbitally nondegenerate
|
|---|
| 22180 | (2) There are no thermally accessible electronically excited states
|
|---|
| 22181 | (3) Hindered rotations indicated by low frequency modes are not
|
|---|
| 22182 | treated as such but are treated as vibrations and this may
|
|---|
| 22183 | cause some error
|
|---|
| 22184 | (4) All equations used are the standard statistical mechanics
|
|---|
| 22185 | equations for an ideal gas
|
|---|
| 22186 | (5) All vibrations are strictly harmonic
|
|---|
| 22187 |
|
|---|
| 22188 | freq. 53.13 E(vib) ... 0.52
|
|---|
| 22189 | freq. 53.21 E(vib) ... 0.52
|
|---|
| 22190 | freq. 61.44 E(vib) ... 0.51
|
|---|
| 22191 | freq. 133.18 E(vib) ... 0.42
|
|---|
| 22192 | freq. 265.63 E(vib) ... 0.29
|
|---|
| 22193 | freq. 290.61 E(vib) ... 0.27
|
|---|
| 22194 | freq. 468.82 E(vib) ... 0.16
|
|---|
| 22195 | freq. 871.64 E(vib) ... 0.04
|
|---|
| 22196 | freq. 972.47 E(vib) ... 0.03
|
|---|
| 22197 | freq. 1055.04 E(vib) ... 0.02
|
|---|
| 22198 | freq. 1182.17 E(vib) ... 0.01
|
|---|
| 22199 | freq. 1238.67 E(vib) ... 0.01
|
|---|
| 22200 | freq. 1350.33 E(vib) ... 0.01
|
|---|
| 22201 | freq. 1460.79 E(vib) ... 0.00
|
|---|
| 22202 | freq. 1510.34 E(vib) ... 0.00
|
|---|
| 22203 | freq. 1529.06 E(vib) ... 0.00
|
|---|
| 22204 | freq. 1659.19 E(vib) ... 0.00
|
|---|
| 22205 | freq. 2568.50 E(vib) ... 0.00
|
|---|
| 22206 | freq. 2722.54 E(vib) ... 0.00
|
|---|
| 22207 | freq. 3010.99 E(vib) ... 0.00
|
|---|
| 22208 | freq. 3082.79 E(vib) ... 0.00
|
|---|
| 22209 | freq. 3113.43 E(vib) ... 0.00
|
|---|
| 22210 | freq. 3494.29 E(vib) ... 0.00
|
|---|
| 22211 | freq. 3576.28 E(vib) ... 0.00
|
|---|
| 22212 |
|
|---|
| 22213 | ------------
|
|---|
| 22214 | INNER ENERGY
|
|---|
| 22215 | ------------
|
|---|
| 22216 |
|
|---|
| 22217 | The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
|
|---|
| 22218 | E(el) - is the total energy from the electronic structure calculation
|
|---|
| 22219 | = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc)
|
|---|
| 22220 | E(ZPE) - the the zero temperature vibrational energy from the frequency calculation
|
|---|
| 22221 | E(vib) - the the finite temperature correction to E(ZPE) due to population
|
|---|
| 22222 | of excited vibrational states
|
|---|
| 22223 | E(rot) - is the rotational thermal energy
|
|---|
| 22224 | E(trans)- is the translational thermal energy
|
|---|
| 22225 |
|
|---|
| 22226 | Summary of contributions to the inner energy U:
|
|---|
| 22227 | Electronic energy ... -494.65692571 Eh
|
|---|
| 22228 | Zero point energy ... 0.08138652 Eh 51.07 kcal/mol
|
|---|
| 22229 | Thermal vibrational correction ... 0.00447566 Eh 2.81 kcal/mol
|
|---|
| 22230 | Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol
|
|---|
| 22231 | Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol
|
|---|
| 22232 | -----------------------------------------------------------------------
|
|---|
| 22233 | Total thermal energy -494.56823099 Eh
|
|---|
| 22234 |
|
|---|
| 22235 |
|
|---|
| 22236 | Summary of corrections to the electronic energy:
|
|---|
| 22237 | (perhaps to be used in another calculation)
|
|---|
| 22238 | Total thermal correction 0.00730820 Eh 4.59 kcal/mol
|
|---|
| 22239 | Non-thermal (ZPE) correction 0.08138652 Eh 51.07 kcal/mol
|
|---|
| 22240 | -----------------------------------------------------------------------
|
|---|
| 22241 | Total correction 0.08869472 Eh 55.66 kcal/mol
|
|---|
| 22242 |
|
|---|
| 22243 |
|
|---|
| 22244 | --------
|
|---|
| 22245 | ENTHALPY
|
|---|
| 22246 | --------
|
|---|
| 22247 |
|
|---|
| 22248 | The enthalpy is H = U + kB*T
|
|---|
| 22249 | kB is Boltzmann's constant
|
|---|
| 22250 | Total free energy ... -494.56823099 Eh
|
|---|
| 22251 | Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol
|
|---|
| 22252 | -----------------------------------------------------------------------
|
|---|
| 22253 | Total Enthalpy ... -494.56728678 Eh
|
|---|
| 22254 |
|
|---|
| 22255 |
|
|---|
| 22256 | Note: Only C1 symmetry has been detected, increase convergence thresholds
|
|---|
| 22257 | if your molecule has a higher symmetry. Symmetry factor of 1.0 is
|
|---|
| 22258 | used for the rotational entropy correction.
|
|---|
| 22259 |
|
|---|
| 22260 |
|
|---|
| 22261 | Note: Rotational entropy computed according to Herzberg
|
|---|
| 22262 | Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945
|
|---|
| 22263 | Point Group: C1, Symmetry Number: 1
|
|---|
| 22264 | Rotational constants in cm-1: 0.685696 0.081224 0.074478
|
|---|
| 22265 |
|
|---|
| 22266 | Vibrational entropy computed according to the QRRHO of S. Grimme
|
|---|
| 22267 | Chem.Eur.J. 2012 18 9955
|
|---|
| 22268 |
|
|---|
| 22269 |
|
|---|
| 22270 | -------
|
|---|
| 22271 | ENTROPY
|
|---|
| 22272 | -------
|
|---|
| 22273 |
|
|---|
| 22274 | The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans))
|
|---|
| 22275 | S(el) - electronic entropy
|
|---|
| 22276 | S(vib) - vibrational entropy
|
|---|
| 22277 | S(rot) - rotational entropy
|
|---|
| 22278 | S(trans)- translational entropy
|
|---|
| 22279 | The entropies will be listed as multiplied by the temperature to get
|
|---|
| 22280 | units of energy
|
|---|
| 22281 |
|
|---|
| 22282 | Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol
|
|---|
| 22283 | Vibrational entropy ... 0.00844045 Eh 5.30 kcal/mol
|
|---|
| 22284 | Rotational entropy ... 0.01210028 Eh 7.59 kcal/mol
|
|---|
| 22285 | Translational entropy ... 0.01826179 Eh 11.46 kcal/mol
|
|---|
| 22286 | -----------------------------------------------------------------------
|
|---|
| 22287 | Final entropy term ... 0.03880252 Eh 24.35 kcal/mol
|
|---|
| 22288 |
|
|---|
| 22289 | In case the symmetry of your molecule has not been determined correctly
|
|---|
| 22290 | or in case you have a reason to use a different symmetry number we print
|
|---|
| 22291 | out the resulting rotational entropy values for sn=1,12 :
|
|---|
| 22292 | --------------------------------------------------------
|
|---|
| 22293 | | sn= 1 | S(rot)= 0.01210028 Eh 7.59 kcal/mol|
|
|---|
| 22294 | | sn= 2 | S(rot)= 0.01144583 Eh 7.18 kcal/mol|
|
|---|
| 22295 | | sn= 3 | S(rot)= 0.01106299 Eh 6.94 kcal/mol|
|
|---|
| 22296 | | sn= 4 | S(rot)= 0.01079137 Eh 6.77 kcal/mol|
|
|---|
| 22297 | | sn= 5 | S(rot)= 0.01058068 Eh 6.64 kcal/mol|
|
|---|
| 22298 | | sn= 6 | S(rot)= 0.01040854 Eh 6.53 kcal/mol|
|
|---|
| 22299 | | sn= 7 | S(rot)= 0.01026299 Eh 6.44 kcal/mol|
|
|---|
| 22300 | | sn= 8 | S(rot)= 0.01013691 Eh 6.36 kcal/mol|
|
|---|
| 22301 | | sn= 9 | S(rot)= 0.01002570 Eh 6.29 kcal/mol|
|
|---|
| 22302 | | sn=10 | S(rot)= 0.00992623 Eh 6.23 kcal/mol|
|
|---|
| 22303 | | sn=11 | S(rot)= 0.00983624 Eh 6.17 kcal/mol|
|
|---|
| 22304 | | sn=12 | S(rot)= 0.00975408 Eh 6.12 kcal/mol|
|
|---|
| 22305 | --------------------------------------------------------
|
|---|
| 22306 |
|
|---|
| 22307 |
|
|---|
| 22308 | -------------------
|
|---|
| 22309 | GIBBS FREE ENERGY
|
|---|
| 22310 | -------------------
|
|---|
| 22311 |
|
|---|
| 22312 | The Gibbs free energy is G = H - T*S
|
|---|
| 22313 |
|
|---|
| 22314 | Total enthalpy ... -494.56728678 Eh
|
|---|
| 22315 | Total entropy correction ... -0.03880252 Eh -24.35 kcal/mol
|
|---|
| 22316 | -----------------------------------------------------------------------
|
|---|
| 22317 | Final Gibbs free energy ... -494.60608930 Eh
|
|---|
| 22318 |
|
|---|
| 22319 | For completeness - the Gibbs free energy minus the electronic energy
|
|---|
| 22320 | G-E(el) ... 0.05083641 Eh 31.90 kcal/mol
|
|---|
| 22321 |
|
|---|
| 22322 |
|
|---|
| 22323 |
|
|---|
| 22324 | Timings for individual modules:
|
|---|
| 22325 |
|
|---|
| 22326 | Sum of individual times ... 509858.775 sec (=8497.646 min)
|
|---|
| 22327 | GTO integral calculation ... 5.364 sec (= 0.089 min) 0.0 %
|
|---|
| 22328 | SCF iterations ... 37.003 sec (= 0.617 min) 0.0 %
|
|---|
| 22329 | MDCI module ... 1829.345 sec (= 30.489 min) 0.4 %
|
|---|
| 22330 | SCF Gradient evaluation ... 59000.482 sec (= 983.341 min) 11.6 %
|
|---|
| 22331 | Geometry relaxation ... 0.185 sec (= 0.003 min) 0.0 %
|
|---|
| 22332 | Numerical frequency calculation ... 448986.396 sec (=7483.107 min) 88.1 %
|
|---|
| 22333 | ****ORCA TERMINATED NORMALLY****
|
|---|
| 22334 | TOTAL RUN TIME: 5 days 18 hours 44 minutes 28 seconds 515 msec
|
|---|
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