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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 5.0.4 - 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 Zen SINGLE_THREADED
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| 132 | Core in use : Zen
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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 | ***************************************
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| 139 | The coordinates will be read from file: benzeno.xyz
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| 140 | ***************************************
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| 141 |
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| 142 |
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| 143 | ================================================================================
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| 144 |
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| 145 | ----- Orbital basis set information -----
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| 146 | Your calculation utilizes the basis: 6-31G**
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| 147 | H-He, Li-Ne : W. J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, 2257 (1972).
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| 148 | Note: He and Ne are unpublished basis sets taken from the Gaussian program.
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| 149 | Note: Li and B from J. D. Dill and J. A. Pople, J. Chem. Phys. 62, 2921 (1975).
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| 150 | Na - Ar : M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon,
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| 151 | D. J. DeFrees and J. A. Pople, J. Chem. Phys. 77, 3654 (1982).
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| 152 | K - Zn : V. A. Rassolov, J. A. Pople, M. A. Ratner, and T. L. Windus, J. Chem. Phys. 109, 1223 (1998).
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| 153 |
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| 154 | ----- AuxJ basis set information -----
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| 155 | Your calculation utilizes the auxiliary basis: def2/J
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| 156 | F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
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| 157 |
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| 158 | ================================================================================
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| 159 | WARNINGS
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| 160 | Please study these warnings very carefully!
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| 161 | ================================================================================
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| 162 |
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| 163 | WARNING: Gradients needed for Numerical Frequencies
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| 164 | ===> : Setting RunTyp to EnGrad
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| 165 |
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| 166 | WARNING: The environment variable RSH_COMMAND is not set!
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| 167 | ===> : All Displacements for the Numerical Hessian or Gradient calculation
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| 168 | will be started on localhost
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| 169 |
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| 170 | INFO : the flag for use of the SHARK integral package has been found!
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| 171 |
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| 172 | ================================================================================
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| 173 | INPUT FILE
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| 174 | ================================================================================
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| 175 | NAME = benzeno.inp
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| 176 | | 1> ! NumFreq B3LYP
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| 177 | | 2> %pal
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| 178 | | 3> nprocs 12
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| 179 | | 4> end
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| 180 | | 5> ! PrintBasis 6-31G**
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| 181 | | 6> %output
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| 182 | | 7> print[p_mos] 1
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| 183 | | 8> end #output
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| 184 | | 9> * xyzfile 0 1 benzeno.xyz
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| 185 | | 10>
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| 186 | | 11> ****END OF INPUT****
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| 187 | ================================================================================
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| 188 |
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| 189 | *******************************
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| 190 | * Energy+Gradient Calculation *
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| 191 | *******************************
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| 192 |
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| 193 | ---------------------------------
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| 194 | CARTESIAN COORDINATES (ANGSTROEM)
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| 195 | ---------------------------------
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| 196 | C -0.737570 1.186565 -0.007073
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| 197 | C 0.612772 1.205537 0.350849
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| 198 | C 1.350257 0.018987 0.357785
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| 199 | C 0.737512 -1.186591 0.007051
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| 200 | C -0.612774 -1.205552 -0.350849
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| 201 | C -1.350272 -0.018967 -0.357792
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| 202 | H -1.311254 2.109581 -0.012732
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| 203 | H 1.089614 2.143260 0.623690
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| 204 | H 2.400814 0.033905 0.635646
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| 205 | H 1.311335 -2.109520 0.012857
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| 206 | H -1.089628 -2.143268 -0.623696
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| 207 | H -2.400805 -0.033938 -0.635746
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| 208 |
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| 209 | ----------------------------
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| 210 | CARTESIAN COORDINATES (A.U.)
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| 211 | ----------------------------
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| 212 | NO LB ZA FRAG MASS X Y Z
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| 213 | 0 C 6.0000 0 12.011 -1.393805 2.242282 -0.013365
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| 214 | 1 C 6.0000 0 12.011 1.157971 2.278134 0.663009
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| 215 | 2 C 6.0000 0 12.011 2.551616 0.035881 0.676116
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| 216 | 3 C 6.0000 0 12.011 1.393695 -2.242331 0.013325
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| 217 | 4 C 6.0000 0 12.011 -1.157975 -2.278162 -0.663009
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| 218 | 5 C 6.0000 0 12.011 -2.551644 -0.035842 -0.676128
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| 219 | 6 H 1.0000 0 1.008 -2.477911 3.986530 -0.024060
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| 220 | 7 H 1.0000 0 1.008 2.059071 4.050174 1.178604
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| 221 | 8 H 1.0000 0 1.008 4.536881 0.064072 1.201196
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| 222 | 9 H 1.0000 0 1.008 2.478063 -3.986415 0.024296
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| 223 | 10 H 1.0000 0 1.008 -2.059098 -4.050190 -1.178614
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| 224 | 11 H 1.0000 0 1.008 -4.536864 -0.064133 -1.201385
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| 225 |
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| 226 | --------------------------------
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| 227 | INTERNAL COORDINATES (ANGSTROEM)
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| 228 | --------------------------------
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| 229 | C 0 0 0 0.000000000000 0.00000000 0.00000000
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| 230 | C 1 0 0 1.397100991102 0.00000000 0.00000000
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| 231 | C 2 1 0 1.397079906934 119.99651190 0.00000000
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| 232 | C 3 2 1 1.397099939917 120.00761801 0.00000000
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| 233 | C 4 3 2 1.397041151473 119.99541477 0.00000000
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| 234 | C 1 2 3 1.397037292651 119.99517439 0.00000000
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| 235 | H 1 2 3 1.086786426967 120.00037890 180.01543105
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| 236 | H 2 1 3 1.086804804906 120.00686401 179.98782159
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| 237 | H 3 2 1 1.086784099943 119.99277659 179.96361681
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| 238 | H 4 3 2 1.086786691390 119.99325596 180.02105386
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| 239 | H 5 4 3 1.086805949298 120.00717259 180.00151615
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| 240 | H 6 1 2 1.086785046341 120.00243452 179.96895063
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| 241 |
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| 242 | ---------------------------
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| 243 | INTERNAL COORDINATES (A.U.)
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| 244 | ---------------------------
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| 245 | C 0 0 0 0.000000000000 0.00000000 0.00000000
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| 246 | C 1 0 0 2.640138254612 0.00000000 0.00000000
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| 247 | C 2 1 0 2.640098411310 119.99651190 0.00000000
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| 248 | C 3 2 1 2.640136268161 120.00761801 0.00000000
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| 249 | C 4 3 2 2.640025174102 119.99541477 0.00000000
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| 250 | C 1 2 3 2.640017881985 119.99517439 0.00000000
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| 251 | H 1 2 3 2.053728713030 120.00037890 180.01543105
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| 252 | H 2 1 3 2.053763442302 120.00686401 179.98782159
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| 253 | H 3 2 1 2.053724315592 119.99277659 179.96361681
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| 254 | H 4 3 2 2.053729212718 119.99325596 180.02105386
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| 255 | H 5 4 3 2.053765604889 120.00717259 180.00151615
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| 256 | H 6 1 2 2.053726104026 120.00243452 179.96895063
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| 257 |
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| 258 | ---------------------
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| 259 | BASIS SET INFORMATION
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| 260 | ---------------------
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| 261 | There are 2 groups of distinct atoms
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| 262 |
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| 263 | Group 1 Type C : 10s4p1d contracted to 3s2p1d pattern {631/31/1}
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| 264 | Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
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| 265 |
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| 266 | Atom 0C basis set group => 1
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| 267 | Atom 1C basis set group => 1
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| 268 | Atom 2C basis set group => 1
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| 269 | Atom 3C basis set group => 1
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| 270 | Atom 4C basis set group => 1
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| 271 | Atom 5C basis set group => 1
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| 272 | Atom 6H basis set group => 2
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| 273 | Atom 7H basis set group => 2
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| 274 | Atom 8H basis set group => 2
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| 275 | Atom 9H basis set group => 2
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| 276 | Atom 10H basis set group => 2
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| 277 | Atom 11H basis set group => 2
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| 278 |
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| 279 | -------------------------
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| 280 | BASIS SET IN INPUT FORMAT
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| 281 | -------------------------
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| 282 |
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| 283 | # Basis set for element : H
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| 284 | NewGTO H
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| 285 | S 3
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| 286 | 1 18.7311370000 0.0334945995
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| 287 | 2 2.8253937000 0.2347269467
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| 288 | 3 0.6401217000 0.8137573184
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| 289 | S 1
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| 290 | 1 0.1612778000 1.0000000000
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| 291 | P 1
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| 292 | 1 1.1000000000 1.0000000000
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| 293 | end;
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| 294 |
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| 295 | # Basis set for element : C
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| 296 | NewGTO C
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| 297 | S 6
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| 298 | 1 3047.5249000000 0.0018347002
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| 299 | 2 457.3695100000 0.0140373012
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| 300 | 3 103.9486900000 0.0688426061
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| 301 | 4 29.2101550000 0.2321844206
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| 302 | 5 9.2866630000 0.4679413416
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| 303 | 6 3.1639270000 0.3623120322
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| 304 | S 3
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| 305 | 1 7.8682724000 -0.1193324086
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| 306 | 2 1.8812885000 -0.1608542116
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| 307 | 3 0.5442493000 1.1434564826
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| 308 | P 3
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| 309 | 1 7.8682724000 0.0689990956
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| 310 | 2 1.8812885000 0.3164239798
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| 311 | 3 0.5442493000 0.7443082524
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| 312 | S 1
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| 313 | 1 0.1687144000 1.0000000000
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| 314 | P 1
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| 315 | 1 0.1687144000 1.0000000000
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| 316 | D 1
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| 317 | 1 0.8000000000 1.0000000000
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| 318 | end;
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| 319 |
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| 320 | ---------------------------------
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| 321 | AUXILIARY/J BASIS SET INFORMATION
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| 322 | ---------------------------------
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| 323 | There are 2 groups of distinct atoms
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| 324 |
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| 325 | Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
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| 326 | Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
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| 327 |
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| 328 | Atom 0C basis set group => 1
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| 329 | Atom 1C basis set group => 1
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| 330 | Atom 2C basis set group => 1
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| 331 | Atom 3C basis set group => 1
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| 332 | Atom 4C basis set group => 1
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| 333 | Atom 5C basis set group => 1
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| 334 | Atom 6H basis set group => 2
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| 335 | Atom 7H basis set group => 2
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| 336 | Atom 8H basis set group => 2
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| 337 | Atom 9H basis set group => 2
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| 338 | Atom 10H basis set group => 2
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| 339 | Atom 11H basis set group => 2
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| 340 |
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| 341 | -------------------------------------
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| 342 | AUXILIARY/J BASIS SET IN INPUT FORMAT
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| 343 | -------------------------------------
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| 344 |
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| 345 | # Auxiliary/J basis set for element : H
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| 346 | NewAuxJGTO H
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| 347 | S 3
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| 348 | 1 15.6752927000 0.1007184237
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| 349 | 2 3.6063578000 0.3404257499
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| 350 | 3 1.2080016000 0.6491996172
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| 351 | S 1
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| 352 | 1 0.4726794000 1.0000000000
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| 353 | S 1
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| 354 | 1 0.2018100000 1.0000000000
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| 355 | P 2
|
|---|
| 356 | 1 2.0281365000 0.5596620919
|
|---|
| 357 | 2 0.5358730000 0.5596620919
|
|---|
| 358 | D 1
|
|---|
| 359 | 1 2.2165124000 1.0000000000
|
|---|
| 360 | end;
|
|---|
| 361 |
|
|---|
| 362 | # Auxiliary/J basis set for element : C
|
|---|
| 363 | NewAuxJGTO C
|
|---|
| 364 | S 7
|
|---|
| 365 | 1 1861.0916331000 0.0134602335
|
|---|
| 366 | 2 642.9939764000 0.0299160374
|
|---|
| 367 | 3 235.1105725000 0.1008649584
|
|---|
| 368 | 4 90.7028894000 0.2370970548
|
|---|
| 369 | 5 36.7794552000 0.3924037254
|
|---|
| 370 | 6 15.6046273000 0.3195862154
|
|---|
| 371 | 7 6.8907294000 0.0530104441
|
|---|
| 372 | S 1
|
|---|
| 373 | 1 3.1478850000 -1.0000000000
|
|---|
| 374 | S 1
|
|---|
| 375 | 1 1.4777287000 1.0000000000
|
|---|
| 376 | S 1
|
|---|
| 377 | 1 0.7076466000 1.0000000000
|
|---|
| 378 | S 1
|
|---|
| 379 | 1 0.3430122000 1.0000000000
|
|---|
| 380 | S 1
|
|---|
| 381 | 1 0.1669453000 1.0000000000
|
|---|
| 382 | P 2
|
|---|
| 383 | 1 13.5472892000 -0.6769313712
|
|---|
| 384 | 2 5.4669419000 -0.3779500978
|
|---|
| 385 | P 1
|
|---|
| 386 | 1 2.1751721000 1.0000000000
|
|---|
| 387 | P 1
|
|---|
| 388 | 1 0.8582194000 1.0000000000
|
|---|
| 389 | P 1
|
|---|
| 390 | 1 0.3376720000 1.0000000000
|
|---|
| 391 | D 2
|
|---|
| 392 | 1 5.9287253000 -0.3533329857
|
|---|
| 393 | 2 1.9809209000 -0.7456525731
|
|---|
| 394 | D 1
|
|---|
| 395 | 1 0.8055417000 -1.0000000000
|
|---|
| 396 | D 1
|
|---|
| 397 | 1 0.3531244000 -1.0000000000
|
|---|
| 398 | F 2
|
|---|
| 399 | 1 1.6755626000 0.6311076882
|
|---|
| 400 | 2 0.5997536000 0.4968166032
|
|---|
| 401 | G 1
|
|---|
| 402 | 1 1.0024600000 -1.0000000000
|
|---|
| 403 | end;
|
|---|
| 404 |
|
|---|
| 405 |
|
|---|
| 406 |
|
|---|
| 407 | ************************************************************
|
|---|
| 408 | * Program running with 12 parallel MPI-processes *
|
|---|
| 409 | * working on a common directory *
|
|---|
| 410 | ************************************************************
|
|---|
| 411 | ------------------------------------------------------------------------------
|
|---|
| 412 | ORCA GTO INTEGRAL CALCULATION
|
|---|
| 413 | -- RI-GTO INTEGRALS CHOSEN --
|
|---|
| 414 | ------------------------------------------------------------------------------
|
|---|
| 415 | ------------------------------------------------------------------------------
|
|---|
| 416 | ___
|
|---|
| 417 | / \ - P O W E R E D B Y -
|
|---|
| 418 | / \
|
|---|
| 419 | | | | _ _ __ _____ __ __
|
|---|
| 420 | | | | | | | | / \ | _ \ | | / |
|
|---|
| 421 | \ \/ | | | | / \ | | | | | | / /
|
|---|
| 422 | / \ \ | |__| | / /\ \ | |_| | | |/ /
|
|---|
| 423 | | | | | __ | / /__\ \ | / | \
|
|---|
| 424 | | | | | | | | | __ | | \ | |\ \
|
|---|
| 425 | \ / | | | | | | | | | |\ \ | | \ \
|
|---|
| 426 | \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|---|
| 427 |
|
|---|
| 428 | - O R C A' S B I G F R I E N D -
|
|---|
| 429 | &
|
|---|
| 430 | - I N T E G R A L F E E D E R -
|
|---|
| 431 |
|
|---|
| 432 | v1 FN, 2020, v2 2021
|
|---|
| 433 | ------------------------------------------------------------------------------
|
|---|
| 434 |
|
|---|
| 435 |
|
|---|
| 436 | Reading SHARK input file benzeno.SHARKINP.tmp ... ok
|
|---|
| 437 | ----------------------
|
|---|
| 438 | SHARK INTEGRAL PACKAGE
|
|---|
| 439 | ----------------------
|
|---|
| 440 |
|
|---|
| 441 | Number of atoms ... 12
|
|---|
| 442 | Number of basis functions ... 114
|
|---|
| 443 | Number of shells ... 54
|
|---|
| 444 | Maximum angular momentum ... 2
|
|---|
| 445 | Integral batch strategy ... SHARK/LIBINT Hybrid
|
|---|
| 446 | RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|---|
| 447 | Printlevel ... 1
|
|---|
| 448 | Contraction scheme used ... SEGMENTED contraction
|
|---|
| 449 | Coulomb Range Separation ... NOT USED
|
|---|
| 450 | Exchange Range Separation ... NOT USED
|
|---|
| 451 | Finite Nucleus Model ... NOT USED
|
|---|
| 452 | Auxiliary Coulomb fitting basis ... AVAILABLE
|
|---|
| 453 | # of basis functions in Aux-J ... 360
|
|---|
| 454 | # of shells in Aux-J ... 120
|
|---|
| 455 | Maximum angular momentum in Aux-J ... 4
|
|---|
| 456 | Auxiliary J/K fitting basis ... NOT available
|
|---|
| 457 | Auxiliary Correlation fitting basis ... NOT available
|
|---|
| 458 | Auxiliary 'external' fitting basis ... NOT available
|
|---|
| 459 | Integral threshold ... 2.500000e-11
|
|---|
| 460 | Primitive cut-off ... 2.500000e-12
|
|---|
| 461 | Primitive pair pre-selection threshold ... 2.500000e-12
|
|---|
| 462 |
|
|---|
| 463 | Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54
|
|---|
| 464 | Organizing shell pair data ... done ( 0.1 sec)
|
|---|
| 465 | Shell pair information
|
|---|
| 466 | Total number of shell pairs ... 1485
|
|---|
| 467 | Shell pairs after pre-screening ... 1434
|
|---|
| 468 | Total number of primitive shell pairs ... 7404
|
|---|
| 469 | Primitive shell pairs kept ... 5307
|
|---|
| 470 | la=0 lb=0: 447 shell pairs
|
|---|
| 471 | la=1 lb=0: 516 shell pairs
|
|---|
| 472 | la=1 lb=1: 162 shell pairs
|
|---|
| 473 | la=2 lb=0: 180 shell pairs
|
|---|
| 474 | la=2 lb=1: 108 shell pairs
|
|---|
| 475 | la=2 lb=2: 21 shell pairs
|
|---|
| 476 |
|
|---|
| 477 | Calculating one electron integrals ... done ( 0.0 sec)
|
|---|
| 478 | Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec)
|
|---|
| 479 | Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 203.135682193670 Eh
|
|---|
| 480 |
|
|---|
| 481 | SHARK setup successfully completed in 0.8 seconds
|
|---|
| 482 |
|
|---|
| 483 | Maximum memory used throughout the entire GTOINT-calculation: 11.2 MB
|
|---|
| 484 |
|
|---|
| 485 |
|
|---|
| 486 | ************************************************************
|
|---|
| 487 | * Program running with 12 parallel MPI-processes *
|
|---|
| 488 | * working on a common directory *
|
|---|
| 489 | ************************************************************
|
|---|
| 490 | -------------------------------------------------------------------------------
|
|---|
| 491 | ORCA SCF
|
|---|
| 492 | -------------------------------------------------------------------------------
|
|---|
| 493 |
|
|---|
| 494 | ------------
|
|---|
| 495 | SCF SETTINGS
|
|---|
| 496 | ------------
|
|---|
| 497 | Hamiltonian:
|
|---|
| 498 | Density Functional Method .... DFT(GTOs)
|
|---|
| 499 | Exchange Functional Exchange .... B88
|
|---|
| 500 | X-Alpha parameter XAlpha .... 0.666667
|
|---|
| 501 | Becke's b parameter XBeta .... 0.004200
|
|---|
| 502 | Correlation Functional Correlation .... LYP
|
|---|
| 503 | LDA part of GGA corr. LDAOpt .... VWN-5
|
|---|
| 504 | Gradients option PostSCFGGA .... off
|
|---|
| 505 | Hybrid DFT is turned on
|
|---|
| 506 | Fraction HF Exchange ScalHFX .... 0.200000
|
|---|
| 507 | Scaling of DF-GGA-X ScalDFX .... 0.720000
|
|---|
| 508 | Scaling of DF-GGA-C ScalDFC .... 0.810000
|
|---|
| 509 | Scaling of DF-LDA-C ScalLDAC .... 1.000000
|
|---|
| 510 | Perturbative correction .... 0.000000
|
|---|
| 511 | Density functional embedding theory .... OFF
|
|---|
| 512 | NL short-range parameter .... 4.800000
|
|---|
| 513 | RI-approximation to the Coulomb term is turned on
|
|---|
| 514 | Number of AuxJ basis functions .... 360
|
|---|
| 515 | RIJ-COSX (HFX calculated with COS-X)).... on
|
|---|
| 516 |
|
|---|
| 517 |
|
|---|
| 518 | General Settings:
|
|---|
| 519 | Integral files IntName .... benzeno
|
|---|
| 520 | Hartree-Fock type HFTyp .... RHF
|
|---|
| 521 | Total Charge Charge .... 0
|
|---|
| 522 | Multiplicity Mult .... 1
|
|---|
| 523 | Number of Electrons NEL .... 42
|
|---|
| 524 | Basis Dimension Dim .... 114
|
|---|
| 525 | Nuclear Repulsion ENuc .... 203.1356821937 Eh
|
|---|
| 526 |
|
|---|
| 527 | Convergence Acceleration:
|
|---|
| 528 | DIIS CNVDIIS .... on
|
|---|
| 529 | Start iteration DIISMaxIt .... 12
|
|---|
| 530 | Startup error DIISStart .... 0.200000
|
|---|
| 531 | # of expansion vecs DIISMaxEq .... 5
|
|---|
| 532 | Bias factor DIISBfac .... 1.050
|
|---|
| 533 | Max. coefficient DIISMaxC .... 10.000
|
|---|
| 534 | Trust-Rad. Augm. Hess. CNVTRAH .... auto
|
|---|
| 535 | Auto Start mean grad. ratio tolernc. .... 1.125000
|
|---|
| 536 | Auto Start start iteration .... 20
|
|---|
| 537 | Auto Start num. interpolation iter. .... 10
|
|---|
| 538 | Max. Number of Micro iterations .... 16
|
|---|
| 539 | Max. Number of Macro iterations .... Maxiter - #DIIS iter
|
|---|
| 540 | Number of Davidson start vectors .... 2
|
|---|
| 541 | Converg. threshold I (grad. norm) .... 1.000e-05
|
|---|
| 542 | Converg. threshold II (energy diff.) .... 1.000e-08
|
|---|
| 543 | Grad. Scal. Fac. for Micro threshold .... 0.100
|
|---|
| 544 | Minimum threshold for Micro iter. .... 0.010
|
|---|
| 545 | NR start threshold (gradient norm) .... 0.001
|
|---|
| 546 | Initial trust radius .... 0.400
|
|---|
| 547 | Minimum AH scaling param. (alpha) .... 1.000
|
|---|
| 548 | Maximum AH scaling param. (alpha) .... 1000.000
|
|---|
| 549 | Orbital update algorithm .... Taylor
|
|---|
| 550 | White noise on init. David. guess .... on
|
|---|
| 551 | Maximum white noise .... 0.010
|
|---|
| 552 | Quad. conv. algorithm .... NR
|
|---|
| 553 | SOSCF CNVSOSCF .... on
|
|---|
| 554 | Start iteration SOSCFMaxIt .... 150
|
|---|
| 555 | Startup grad/error SOSCFStart .... 0.003300
|
|---|
| 556 | Level Shifting CNVShift .... on
|
|---|
| 557 | Level shift para. LevelShift .... 0.2500
|
|---|
| 558 | Turn off err/grad. ShiftErr .... 0.0010
|
|---|
| 559 | Zerner damping CNVZerner .... off
|
|---|
| 560 | Static damping CNVDamp .... on
|
|---|
| 561 | Fraction old density DampFac .... 0.7000
|
|---|
| 562 | Max. Damping (<1) DampMax .... 0.9800
|
|---|
| 563 | Min. Damping (>=0) DampMin .... 0.0000
|
|---|
| 564 | Turn off err/grad. DampErr .... 0.1000
|
|---|
| 565 | Fernandez-Rico CNVRico .... off
|
|---|
| 566 |
|
|---|
| 567 | SCF Procedure:
|
|---|
| 568 | Maximum # iterations MaxIter .... 125
|
|---|
| 569 | SCF integral mode SCFMode .... Direct
|
|---|
| 570 | Integral package .... SHARK and LIBINT hybrid scheme
|
|---|
| 571 | Reset frequency DirectResetFreq .... 20
|
|---|
| 572 | Integral Threshold Thresh .... 2.500e-11 Eh
|
|---|
| 573 | Primitive CutOff TCut .... 2.500e-12 Eh
|
|---|
| 574 |
|
|---|
| 575 | Convergence Tolerance:
|
|---|
| 576 | Convergence Check Mode ConvCheckMode .... Total+1el-Energy
|
|---|
| 577 | Convergence forced ConvForced .... 0
|
|---|
| 578 | Energy Change TolE .... 1.000e-08 Eh
|
|---|
| 579 | 1-El. energy change .... 1.000e-05 Eh
|
|---|
| 580 | Orbital Gradient TolG .... 1.000e-05
|
|---|
| 581 | Orbital Rotation angle TolX .... 1.000e-05
|
|---|
| 582 | DIIS Error TolErr .... 5.000e-07
|
|---|
| 583 |
|
|---|
| 584 |
|
|---|
| 585 | Diagonalization of the overlap matrix:
|
|---|
| 586 | Smallest eigenvalue ... 5.334e-04
|
|---|
| 587 | Time for diagonalization ... 0.009 sec
|
|---|
| 588 | Threshold for overlap eigenvalues ... 1.000e-08
|
|---|
| 589 | Number of eigenvalues below threshold ... 0
|
|---|
| 590 | Time for construction of square roots ... 0.026 sec
|
|---|
| 591 | Total time needed ... 0.035 sec
|
|---|
| 592 |
|
|---|
| 593 | Time for model grid setup = 0.135 sec
|
|---|
| 594 |
|
|---|
| 595 | ------------------------------
|
|---|
| 596 | INITIAL GUESS: MODEL POTENTIAL
|
|---|
| 597 | ------------------------------
|
|---|
| 598 | Loading Hartree-Fock densities ... done
|
|---|
| 599 | Calculating cut-offs ... done
|
|---|
| 600 | Initializing the effective Hamiltonian ... done
|
|---|
| 601 | Setting up the integral package (SHARK) ... done
|
|---|
| 602 | Starting the Coulomb interaction ... done ( 0.1 sec)
|
|---|
| 603 | Reading the grid ... done
|
|---|
| 604 | Mapping shells ... done
|
|---|
| 605 | Starting the XC term evaluation ... done ( 0.0 sec)
|
|---|
| 606 | promolecular density results
|
|---|
| 607 | # of electrons = 42.000179771
|
|---|
| 608 | EX = -32.602352252
|
|---|
| 609 | EC = -1.376875447
|
|---|
| 610 | EX+EC = -33.979227700
|
|---|
| 611 | Transforming the Hamiltonian ... done ( 0.0 sec)
|
|---|
| 612 | Diagonalizing the Hamiltonian ... done ( 0.0 sec)
|
|---|
| 613 | Back transforming the eigenvectors ... done ( 0.0 sec)
|
|---|
| 614 | Now organizing SCF variables ... done
|
|---|
| 615 | ------------------
|
|---|
| 616 | INITIAL GUESS DONE ( 0.3 sec)
|
|---|
| 617 | ------------------
|
|---|
| 618 | -------------------
|
|---|
| 619 | DFT GRID GENERATION
|
|---|
| 620 | -------------------
|
|---|
| 621 |
|
|---|
| 622 | General Integration Accuracy IntAcc ... 4.388
|
|---|
| 623 | Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|---|
| 624 | Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|---|
| 625 | Angular grid pruning method GridPruning ... 4 (adaptive)
|
|---|
| 626 | Weight generation scheme WeightScheme... Becke
|
|---|
| 627 | Basis function cutoff BFCut ... 1.0000e-11
|
|---|
| 628 | Integration weight cutoff WCut ... 1.0000e-14
|
|---|
| 629 | Angular grids for H and He will be reduced by one unit
|
|---|
| 630 | Partially contracted basis set ... off
|
|---|
| 631 | Rotationally invariant grid construction ... off
|
|---|
| 632 |
|
|---|
| 633 | Total number of grid points ... 55582
|
|---|
| 634 | Total number of batches ... 873
|
|---|
| 635 | Average number of points per batch ... 63
|
|---|
| 636 | Average number of grid points per atom ... 4632
|
|---|
| 637 | Time for grid setup = 0.846 sec
|
|---|
| 638 |
|
|---|
| 639 | --------------------
|
|---|
| 640 | COSX GRID GENERATION
|
|---|
| 641 | --------------------
|
|---|
| 642 |
|
|---|
| 643 | GRIDX 1
|
|---|
| 644 | -------
|
|---|
| 645 | General Integration Accuracy IntAcc ... 3.816
|
|---|
| 646 | Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|---|
| 647 | Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
|
|---|
| 648 | Angular grid pruning method GridPruning ... 4 (adaptive)
|
|---|
| 649 | Weight generation scheme WeightScheme... Becke
|
|---|
| 650 | Basis function cutoff BFCut ... 1.0000e-11
|
|---|
| 651 | Integration weight cutoff WCut ... 1.0000e-14
|
|---|
| 652 | Angular grids for H and He will be reduced by one unit
|
|---|
| 653 | Partially contracted basis set ... on
|
|---|
| 654 | Rotationally invariant grid construction ... off
|
|---|
| 655 |
|
|---|
| 656 | Total number of grid points ... 7140
|
|---|
| 657 | Total number of batches ... 116
|
|---|
| 658 | Average number of points per batch ... 61
|
|---|
| 659 | Average number of grid points per atom ... 595
|
|---|
| 660 | UseSFitting ... on
|
|---|
| 661 |
|
|---|
| 662 | GRIDX 2
|
|---|
| 663 | -------
|
|---|
| 664 | General Integration Accuracy IntAcc ... 4.020
|
|---|
| 665 | Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|---|
| 666 | Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
|
|---|
| 667 | Angular grid pruning method GridPruning ... 4 (adaptive)
|
|---|
| 668 | Weight generation scheme WeightScheme... Becke
|
|---|
| 669 | Basis function cutoff BFCut ... 1.0000e-11
|
|---|
| 670 | Integration weight cutoff WCut ... 1.0000e-14
|
|---|
| 671 | Angular grids for H and He will be reduced by one unit
|
|---|
| 672 | Partially contracted basis set ... on
|
|---|
| 673 | Rotationally invariant grid construction ... off
|
|---|
| 674 |
|
|---|
| 675 | Total number of grid points ... 15522
|
|---|
| 676 | Total number of batches ... 248
|
|---|
| 677 | Average number of points per batch ... 62
|
|---|
| 678 | Average number of grid points per atom ... 1294
|
|---|
| 679 | UseSFitting ... on
|
|---|
| 680 |
|
|---|
| 681 | GRIDX 3
|
|---|
| 682 | -------
|
|---|
| 683 | General Integration Accuracy IntAcc ... 4.338
|
|---|
| 684 | Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|---|
| 685 | Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
|
|---|
| 686 | Angular grid pruning method GridPruning ... 4 (adaptive)
|
|---|
| 687 | Weight generation scheme WeightScheme... Becke
|
|---|
| 688 | Basis function cutoff BFCut ... 1.0000e-11
|
|---|
| 689 | Integration weight cutoff WCut ... 1.0000e-14
|
|---|
| 690 | Angular grids for H and He will be reduced by one unit
|
|---|
| 691 | Partially contracted basis set ... on
|
|---|
| 692 | Rotationally invariant grid construction ... off
|
|---|
| 693 |
|
|---|
| 694 | Total number of grid points ... 34136
|
|---|
| 695 | Total number of batches ... 540
|
|---|
| 696 | Average number of points per batch ... 63
|
|---|
| 697 | Average number of grid points per atom ... 2845
|
|---|
| 698 | UseSFitting ... on
|
|---|
| 699 |
|
|---|
| 700 | Time for X-Grid setup = 0.864 sec
|
|---|
| 701 |
|
|---|
| 702 | --------------
|
|---|
| 703 | SCF ITERATIONS
|
|---|
| 704 | --------------
|
|---|
| 705 | ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
|
|---|
| 706 | *** Starting incremental Fock matrix formation ***
|
|---|
| 707 | 0 -231.9546079962 0.000000000000 0.04041693 0.00230769 0.1153680 0.7000
|
|---|
| 708 | 1 -232.0186557927 -0.064047796449 0.03188329 0.00174822 0.0648954 0.7000
|
|---|
| 709 | ***Turning on DIIS***
|
|---|
| 710 | 2 -232.0473570675 -0.028701274835 0.05796011 0.00303856 0.0290334 0.0000
|
|---|
| 711 | 3 -232.0880616197 -0.040704552156 0.02334873 0.00119834 0.0381878 0.0000
|
|---|
| 712 | 4 -232.0984974466 -0.010435826922 0.00899625 0.00035804 0.0078239 0.0000
|
|---|
| 713 | *** Initiating the SOSCF procedure ***
|
|---|
| 714 | *** Shutting down DIIS ***
|
|---|
| 715 | *** Re-Reading the Fockian ***
|
|---|
| 716 | *** Removing any level shift ***
|
|---|
| 717 | ITER Energy Delta-E Grad Rot Max-DP RMS-DP
|
|---|
| 718 | 5 -232.09902917 -0.0005317244 0.000919 0.000919 0.002963 0.000121
|
|---|
| 719 | *** Restarting incremental Fock matrix formation ***
|
|---|
| 720 | 6 -232.09900677 0.0000224025 0.000372 0.000664 0.001588 0.000066
|
|---|
| 721 | 7 -232.09900744 -0.0000006675 0.000263 0.000220 0.000256 0.000016
|
|---|
| 722 | 8 -232.09900873 -0.0000012935 0.000030 0.000026 0.000063 0.000003
|
|---|
| 723 | 9 -232.09900874 -0.0000000154 0.000013 0.000009 0.000016 0.000001
|
|---|
| 724 | **** Energy Check signals convergence ****
|
|---|
| 725 | ***Rediagonalizing the Fockian in SOSCF/NRSCF***
|
|---|
| 726 |
|
|---|
| 727 | *****************************************************
|
|---|
| 728 | * SUCCESS *
|
|---|
| 729 | * SCF CONVERGED AFTER 10 CYCLES *
|
|---|
| 730 | *****************************************************
|
|---|
| 731 |
|
|---|
| 732 | Old exchange energy = -6.650412410 Eh
|
|---|
| 733 | New exchange energy = -6.650425593 Eh
|
|---|
| 734 | Exchange energy change after final integration = -0.000013184 Eh
|
|---|
| 735 | Total energy after final integration = -232.099021929 Eh
|
|---|
| 736 | Final COS-X integration done in = 0.950 sec
|
|---|
| 737 |
|
|---|
| 738 | ----------------
|
|---|
| 739 | TOTAL SCF ENERGY
|
|---|
| 740 | ----------------
|
|---|
| 741 |
|
|---|
| 742 | Total Energy : -232.09902193 Eh -6315.73547 eV
|
|---|
| 743 |
|
|---|
| 744 | Components:
|
|---|
| 745 | Nuclear Repulsion : 203.13568219 Eh 5527.60293 eV
|
|---|
| 746 | Electronic Energy : -435.23470412 Eh -11843.33840 eV
|
|---|
| 747 | One Electron Energy: -713.71607384 Eh -19421.20172 eV
|
|---|
| 748 | Two Electron Energy: 278.48136972 Eh 7577.86332 eV
|
|---|
| 749 | Max COSX asymmetry : 0.00000058 Eh 0.00002 eV
|
|---|
| 750 |
|
|---|
| 751 | Virial components:
|
|---|
| 752 | Potential Energy : -462.69961108 Eh -12590.69652 eV
|
|---|
| 753 | Kinetic Energy : 230.60058915 Eh 6274.96104 eV
|
|---|
| 754 | Virial Ratio : 2.00649796
|
|---|
| 755 |
|
|---|
| 756 |
|
|---|
| 757 | DFT components:
|
|---|
| 758 | N(Alpha) : 20.999994471079 electrons
|
|---|
| 759 | N(Beta) : 20.999994471079 electrons
|
|---|
| 760 | N(Total) : 41.999988942158 electrons
|
|---|
| 761 | E(X) : -26.380305977598 Eh
|
|---|
| 762 | E(C) : -1.633793775367 Eh
|
|---|
| 763 | E(XC) : -28.014099752965 Eh
|
|---|
| 764 | DFET-embed. en. : 0.000000000000 Eh
|
|---|
| 765 |
|
|---|
| 766 | ---------------
|
|---|
| 767 | SCF CONVERGENCE
|
|---|
| 768 | ---------------
|
|---|
| 769 |
|
|---|
| 770 | Last Energy change ... -7.5565e-10 Tolerance : 1.0000e-08
|
|---|
| 771 | Last MAX-Density change ... 2.9798e-15 Tolerance : 1.0000e-07
|
|---|
| 772 | Last RMS-Density change ... 5.0825e-17 Tolerance : 5.0000e-09
|
|---|
| 773 | Last Orbital Gradient ... 4.7897e-07 Tolerance : 1.0000e-05
|
|---|
| 774 | Last Orbital Rotation ... 1.3117e-06 Tolerance : 1.0000e-05
|
|---|
| 775 |
|
|---|
| 776 | **** THE GBW FILE WAS UPDATED (benzeno.gbw) ****
|
|---|
| 777 | **** DENSITY benzeno.scfp WAS UPDATED ****
|
|---|
| 778 | **** ENERGY FILE WAS UPDATED (benzeno.en.tmp) ****
|
|---|
| 779 | **** THE GBW FILE WAS UPDATED (benzeno.gbw) ****
|
|---|
| 780 | **** DENSITY benzeno.scfp WAS UPDATED ****
|
|---|
| 781 | ----------------
|
|---|
| 782 | ORBITAL ENERGIES
|
|---|
| 783 | ----------------
|
|---|
| 784 |
|
|---|
| 785 | NO OCC E(Eh) E(eV)
|
|---|
| 786 | 0 2.0000 -10.179731 -277.0046
|
|---|
| 787 | 1 2.0000 -10.179536 -276.9993
|
|---|
| 788 | 2 2.0000 -10.179531 -276.9991
|
|---|
| 789 | 3 2.0000 -10.179085 -276.9870
|
|---|
| 790 | 4 2.0000 -10.179080 -276.9869
|
|---|
| 791 | 5 2.0000 -10.178878 -276.9814
|
|---|
| 792 | 6 2.0000 -0.842653 -22.9298
|
|---|
| 793 | 7 2.0000 -0.736094 -20.0301
|
|---|
| 794 | 8 2.0000 -0.736076 -20.0296
|
|---|
| 795 | 9 2.0000 -0.593517 -16.1504
|
|---|
| 796 | 10 2.0000 -0.593502 -16.1500
|
|---|
| 797 | 11 2.0000 -0.514017 -13.9871
|
|---|
| 798 | 12 2.0000 -0.454527 -12.3683
|
|---|
| 799 | 13 2.0000 -0.434809 -11.8318
|
|---|
| 800 | 14 2.0000 -0.412855 -11.2343
|
|---|
| 801 | 15 2.0000 -0.412819 -11.2334
|
|---|
| 802 | 16 2.0000 -0.356210 -9.6930
|
|---|
| 803 | 17 2.0000 -0.336073 -9.1450
|
|---|
| 804 | 18 2.0000 -0.336058 -9.1446
|
|---|
| 805 | 19 2.0000 -0.243363 -6.6223
|
|---|
| 806 | 20 2.0000 -0.243345 -6.6218
|
|---|
| 807 | 21 0.0000 0.005886 0.1602
|
|---|
| 808 | 22 0.0000 0.005898 0.1605
|
|---|
| 809 | 23 0.0000 0.094263 2.5650
|
|---|
| 810 | 24 0.0000 0.148049 4.0286
|
|---|
| 811 | 25 0.0000 0.148053 4.0287
|
|---|
| 812 | 26 0.0000 0.164869 4.4863
|
|---|
| 813 | 27 0.0000 0.184663 5.0249
|
|---|
| 814 | 28 0.0000 0.184686 5.0256
|
|---|
| 815 | 29 0.0000 0.193374 5.2620
|
|---|
| 816 | 30 0.0000 0.303758 8.2657
|
|---|
| 817 | 31 0.0000 0.303777 8.2662
|
|---|
| 818 | 32 0.0000 0.321379 8.7452
|
|---|
| 819 | 33 0.0000 0.321397 8.7457
|
|---|
| 820 | 34 0.0000 0.471042 12.8177
|
|---|
| 821 | 35 0.0000 0.530618 14.4388
|
|---|
| 822 | 36 0.0000 0.550746 14.9866
|
|---|
| 823 | 37 0.0000 0.555334 15.1114
|
|---|
| 824 | 38 0.0000 0.563995 15.3471
|
|---|
| 825 | 39 0.0000 0.602440 16.3932
|
|---|
| 826 | 40 0.0000 0.604936 16.4611
|
|---|
| 827 | 41 0.0000 0.604957 16.4617
|
|---|
| 828 | 42 0.0000 0.606486 16.5033
|
|---|
| 829 | 43 0.0000 0.606506 16.5039
|
|---|
| 830 | 44 0.0000 0.635644 17.2968
|
|---|
| 831 | 45 0.0000 0.635656 17.2971
|
|---|
| 832 | 46 0.0000 0.670281 18.2393
|
|---|
| 833 | 47 0.0000 0.670315 18.2402
|
|---|
| 834 | 48 0.0000 0.745608 20.2890
|
|---|
| 835 | 49 0.0000 0.822933 22.3931
|
|---|
| 836 | 50 0.0000 0.822941 22.3934
|
|---|
| 837 | 51 0.0000 0.830121 22.5887
|
|---|
| 838 | 52 0.0000 0.847404 23.0590
|
|---|
| 839 | 53 0.0000 0.847444 23.0601
|
|---|
| 840 | 54 0.0000 0.928263 25.2593
|
|---|
| 841 | 55 0.0000 0.943690 25.6791
|
|---|
| 842 | 56 0.0000 0.943718 25.6799
|
|---|
| 843 | 57 0.0000 0.961471 26.1630
|
|---|
| 844 | 58 0.0000 1.086051 29.5529
|
|---|
| 845 | 59 0.0000 1.086081 29.5538
|
|---|
| 846 | 60 0.0000 1.133421 30.8420
|
|---|
| 847 | 61 0.0000 1.133457 30.8429
|
|---|
| 848 | 62 0.0000 1.207593 32.8603
|
|---|
| 849 | 63 0.0000 1.265129 34.4259
|
|---|
| 850 | 64 0.0000 1.304161 35.4880
|
|---|
| 851 | 65 0.0000 1.410074 38.3701
|
|---|
| 852 | 66 0.0000 1.410122 38.3714
|
|---|
| 853 | 67 0.0000 1.431575 38.9551
|
|---|
| 854 | 68 0.0000 1.431604 38.9559
|
|---|
| 855 | 69 0.0000 1.434636 39.0384
|
|---|
| 856 | 70 0.0000 1.434728 39.0409
|
|---|
| 857 | 71 0.0000 1.760313 47.9006
|
|---|
| 858 | 72 0.0000 1.760883 47.9161
|
|---|
| 859 | 73 0.0000 1.817612 49.4597
|
|---|
| 860 | 74 0.0000 1.893598 51.5274
|
|---|
| 861 | 75 0.0000 1.926628 52.4262
|
|---|
| 862 | 76 0.0000 1.926685 52.4278
|
|---|
| 863 | 77 0.0000 1.973428 53.6997
|
|---|
| 864 | 78 0.0000 1.973451 53.7003
|
|---|
| 865 | 79 0.0000 1.981057 53.9073
|
|---|
| 866 | 80 0.0000 1.981086 53.9081
|
|---|
| 867 | 81 0.0000 2.026821 55.1526
|
|---|
| 868 | 82 0.0000 2.077963 56.5443
|
|---|
| 869 | 83 0.0000 2.078047 56.5465
|
|---|
| 870 | 84 0.0000 2.299012 62.5593
|
|---|
| 871 | 85 0.0000 2.299082 62.5612
|
|---|
| 872 | 86 0.0000 2.360102 64.2217
|
|---|
| 873 | 87 0.0000 2.360166 64.2234
|
|---|
| 874 | 88 0.0000 2.370374 64.5012
|
|---|
| 875 | 89 0.0000 2.414014 65.6887
|
|---|
| 876 | 90 0.0000 2.418261 65.8042
|
|---|
| 877 | 91 0.0000 2.418297 65.8052
|
|---|
| 878 | 92 0.0000 2.446740 66.5792
|
|---|
| 879 | 93 0.0000 2.446812 66.5811
|
|---|
| 880 | 94 0.0000 2.497570 67.9623
|
|---|
| 881 | 95 0.0000 2.497589 67.9629
|
|---|
| 882 | 96 0.0000 2.528515 68.8044
|
|---|
| 883 | 97 0.0000 2.597215 70.6738
|
|---|
| 884 | 98 0.0000 2.602945 70.8297
|
|---|
| 885 | 99 0.0000 2.602994 70.8311
|
|---|
| 886 | 100 0.0000 2.659676 72.3735
|
|---|
| 887 | 101 0.0000 2.773801 75.4790
|
|---|
| 888 | 102 0.0000 2.814300 76.5810
|
|---|
| 889 | 103 0.0000 2.814355 76.5825
|
|---|
| 890 | 104 0.0000 3.054162 83.1080
|
|---|
| 891 | 105 0.0000 3.054219 83.1095
|
|---|
| 892 | 106 0.0000 3.196252 86.9744
|
|---|
| 893 | 107 0.0000 3.237603 88.0996
|
|---|
| 894 | 108 0.0000 3.250260 88.4441
|
|---|
| 895 | 109 0.0000 3.250313 88.4455
|
|---|
| 896 | 110 0.0000 3.395815 92.4048
|
|---|
| 897 | 111 0.0000 3.522039 95.8396
|
|---|
| 898 | 112 0.0000 3.522165 95.8430
|
|---|
| 899 | 113 0.0000 3.984173 108.4149
|
|---|
| 900 | ------------------
|
|---|
| 901 | MOLECULAR ORBITALS
|
|---|
| 902 | ------------------
|
|---|
| 903 | 0 1 2 3 4 5
|
|---|
| 904 | -10.17973 -10.17954 -10.17953 -10.17909 -10.17908 -10.17888
|
|---|
| 905 | 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|---|
| 906 | -------- -------- -------- -------- -------- --------
|
|---|
| 907 | 0C 1s -0.409144 0.539893 0.200013 -0.519745 -0.241431 0.403576
|
|---|
| 908 | 0C 2s -0.013219 0.019244 0.007142 -0.020066 -0.009329 0.016751
|
|---|
| 909 | 0C 1pz 0.000004 -0.000122 0.000335 -0.000119 0.000247 0.000001
|
|---|
| 910 | 0C 1px 0.000397 -0.000414 0.000904 -0.000548 0.000580 0.000270
|
|---|
| 911 | 0C 1py -0.000631 -0.000097 0.000621 0.000166 0.000603 -0.000446
|
|---|
| 912 | 0C 3s 0.004795 -0.009790 -0.003742 0.018316 0.008531 -0.029184
|
|---|
| 913 | 0C 2pz -0.000007 0.000230 -0.000650 0.000323 -0.000632 -0.000052
|
|---|
| 914 | 0C 2px -0.000314 -0.000127 -0.002115 0.003158 -0.000688 -0.005959
|
|---|
| 915 | 0C 2py 0.000461 0.001696 -0.000604 -0.003239 -0.002868 0.009624
|
|---|
| 916 | 0C 1dz2 0.000047 -0.000151 -0.000056 0.000765 0.000360 -0.000797
|
|---|
| 917 | 0C 1dxz 0.000147 -0.000128 0.000124 -0.000463 -0.000061 0.000474
|
|---|
| 918 | 0C 1dyz 0.000094 0.000034 -0.000248 -0.000150 -0.000313 0.000289
|
|---|
| 919 | 0C 1dx2y2 0.000265 -0.000525 0.000720 -0.000352 0.000680 0.000111
|
|---|
| 920 | 0C 1dxy 0.000534 -0.000324 -0.000567 0.000099 -0.000372 0.000240
|
|---|
| 921 | 1C 1s -0.407279 0.439595 -0.370641 0.472274 -0.326691 -0.404872
|
|---|
| 922 | 1C 2s -0.013146 0.015660 -0.013217 0.018221 -0.012621 -0.016798
|
|---|
| 923 | 1C 1pz -0.000189 0.000148 0.000118 -0.000178 -0.000047 0.000130
|
|---|
| 924 | 1C 1px -0.000333 0.000725 0.000768 -0.000631 -0.000543 0.000222
|
|---|
| 925 | 1C 1py -0.000643 -0.000278 -0.000533 -0.000075 0.000607 0.000454
|
|---|
| 926 | 1C 3s 0.004733 -0.007901 0.006810 -0.016598 0.011534 0.029212
|
|---|
| 927 | 1C 2pz 0.000146 0.000070 -0.000544 0.001211 -0.000398 -0.002839
|
|---|
| 928 | 1C 2px 0.000257 -0.000779 -0.002035 0.002947 0.000495 -0.004947
|
|---|
| 929 | 1C 2py 0.000498 0.001748 -0.000049 0.002782 -0.003360 -0.009782
|
|---|
| 930 | 1C 1dz2 -0.000023 -0.000113 0.000016 -0.000674 0.000541 0.000836
|
|---|
| 931 | 1C 1dxz 0.000016 -0.000149 -0.000247 0.000482 -0.000028 -0.000398
|
|---|
| 932 | 1C 1dyz -0.000180 0.000147 -0.000135 0.000170 -0.000108 -0.000135
|
|---|
| 933 | 1C 1dx2y2 0.000336 -0.000747 -0.000411 0.000442 0.000554 -0.000148
|
|---|
| 934 | 1C 1dxy -0.000492 0.000002 -0.000693 0.000122 0.000498 0.000342
|
|---|
| 935 | 2C 1s -0.402921 -0.098093 -0.563976 0.049364 0.574464 0.409516
|
|---|
| 936 | 2C 2s -0.012978 -0.003491 -0.020079 0.001898 0.022155 0.016967
|
|---|
| 937 | 2C 1pz -0.000192 -0.000177 -0.000008 -0.000143 -0.000108 -0.000133
|
|---|
| 938 | 2C 1px -0.000725 0.000037 -0.000154 0.000011 -0.000457 -0.000504
|
|---|
| 939 | 2C 1py -0.000010 -0.001188 0.000205 -0.000923 0.000074 -0.000006
|
|---|
| 940 | 2C 3s 0.004582 0.001718 0.010053 -0.001708 -0.020135 -0.029321
|
|---|
| 941 | 2C 2pz 0.000158 0.000267 -0.000439 0.000450 0.001210 0.002903
|
|---|
| 942 | 2C 2px 0.000589 -0.000361 -0.001420 0.000266 0.004691 0.010961
|
|---|
| 943 | 2C 2py 0.000020 0.002296 -0.000417 0.002403 -0.000144 0.000152
|
|---|
| 944 | 2C 1dz2 -0.000031 0.000076 0.000078 -0.000017 -0.000864 -0.000838
|
|---|
| 945 | 2C 1dxz -0.000155 0.000088 -0.000217 0.000142 0.000360 0.000305
|
|---|
| 946 | 2C 1dyz 0.000087 0.000259 0.000003 0.000249 0.000245 0.000283
|
|---|
| 947 | 2C 1dx2y2 -0.000596 -0.000157 -0.000525 -0.000070 -0.000170 -0.000362
|
|---|
| 948 | 2C 1dxy -0.000041 0.000934 -0.000192 0.000843 -0.000147 -0.000084
|
|---|
| 949 | 3C 1s -0.407789 -0.540526 -0.199703 -0.519301 -0.241418 -0.404830
|
|---|
| 950 | 3C 2s -0.013170 -0.019262 -0.007129 -0.020045 -0.009328 -0.016799
|
|---|
| 951 | 3C 1pz -0.000003 -0.000122 0.000335 0.000119 -0.000247 0.000001
|
|---|
| 952 | 3C 1px -0.000397 -0.000415 0.000903 0.000548 -0.000580 0.000272
|
|---|
| 953 | 3C 1py 0.000631 -0.000095 0.000621 -0.000164 -0.000603 -0.000447
|
|---|
| 954 | 3C 3s 0.004769 0.009789 0.003728 0.018258 0.008525 0.029227
|
|---|
| 955 | 3C 2pz 0.000007 0.000230 -0.000650 -0.000323 0.000632 -0.000054
|
|---|
| 956 | 3C 2px 0.000316 -0.000125 -0.002112 -0.003147 0.000690 -0.005967
|
|---|
| 957 | 3C 2py -0.000466 0.001692 -0.000607 0.003218 0.002865 0.009631
|
|---|
| 958 | 3C 1dz2 0.000047 0.000151 0.000055 0.000763 0.000360 0.000798
|
|---|
| 959 | 3C 1dxz 0.000147 0.000129 -0.000123 -0.000462 -0.000061 -0.000475
|
|---|
| 960 | 3C 1dyz 0.000094 -0.000034 0.000248 -0.000149 -0.000313 -0.000289
|
|---|
| 961 | 3C 1dx2y2 0.000264 0.000525 -0.000720 -0.000353 0.000680 -0.000112
|
|---|
| 962 | 3C 1dxy 0.000533 0.000325 0.000567 0.000101 -0.000372 -0.000240
|
|---|
| 963 | 4C 1s -0.406427 -0.440697 0.369907 0.471515 -0.326978 0.405853
|
|---|
| 964 | 4C 2s -0.013116 -0.015696 0.013190 0.018189 -0.012632 0.016836
|
|---|
| 965 | 4C 1pz 0.000189 0.000148 0.000118 0.000178 0.000047 0.000130
|
|---|
| 966 | 4C 1px 0.000331 0.000725 0.000767 0.000632 0.000543 0.000224
|
|---|
| 967 | 4C 1py 0.000644 -0.000276 -0.000533 0.000073 -0.000607 0.000454
|
|---|
| 968 | 4C 3s 0.004719 0.007917 -0.006789 -0.016535 0.011544 -0.029248
|
|---|
| 969 | 4C 2pz -0.000146 0.000070 -0.000542 -0.001205 0.000399 -0.002842
|
|---|
| 970 | 4C 2px -0.000254 -0.000778 -0.002032 -0.002939 -0.000494 -0.004955
|
|---|
| 971 | 4C 2py -0.000501 0.001748 -0.000046 -0.002759 0.003363 -0.009787
|
|---|
| 972 | 4C 1dz2 -0.000023 0.000113 -0.000015 -0.000672 0.000541 -0.000837
|
|---|
| 973 | 4C 1dxz 0.000015 0.000149 0.000246 0.000482 -0.000028 0.000399
|
|---|
| 974 | 4C 1dyz -0.000179 -0.000147 0.000135 0.000170 -0.000108 0.000135
|
|---|
| 975 | 4C 1dx2y2 0.000334 0.000747 0.000411 0.000443 0.000554 0.000149
|
|---|
| 976 | 4C 1dxy -0.000493 -0.000003 0.000692 0.000123 0.000498 -0.000341
|
|---|
| 977 | 5C 1s -0.403362 0.096996 0.563898 0.050926 0.574444 -0.409288
|
|---|
| 978 | 5C 2s -0.012994 0.003454 0.020077 0.001960 0.022154 -0.016958
|
|---|
| 979 | 5C 1pz 0.000192 -0.000177 -0.000008 0.000143 0.000108 -0.000133
|
|---|
| 980 | 5C 1px 0.000725 0.000038 -0.000154 -0.000010 0.000457 -0.000504
|
|---|
| 981 | 5C 1py 0.000013 -0.001189 0.000204 0.000923 -0.000074 -0.000004
|
|---|
| 982 | 5C 3s 0.004589 -0.001701 -0.010054 -0.001787 -0.020140 0.029314
|
|---|
| 983 | 5C 2pz -0.000159 0.000268 -0.000439 -0.000457 -0.001210 0.002902
|
|---|
| 984 | 5C 2px -0.000588 -0.000362 -0.001421 -0.000293 -0.004694 0.010959
|
|---|
| 985 | 5C 2py -0.000025 0.002297 -0.000415 -0.002402 0.000144 0.000148
|
|---|
| 986 | 5C 1dz2 -0.000031 -0.000076 -0.000078 -0.000019 -0.000864 0.000838
|
|---|
| 987 | 5C 1dxz -0.000155 -0.000088 0.000217 0.000143 0.000360 -0.000305
|
|---|
| 988 | 5C 1dyz 0.000088 -0.000259 -0.000003 0.000250 0.000245 -0.000282
|
|---|
| 989 | 5C 1dx2y2 -0.000596 0.000155 0.000524 -0.000070 -0.000170 0.000362
|
|---|
| 990 | 5C 1dxy -0.000039 -0.000934 0.000191 0.000843 -0.000147 0.000086
|
|---|
| 991 | 6H 1s 0.000939 -0.001197 -0.000442 0.000937 0.000435 -0.000810
|
|---|
| 992 | 6H 2s -0.001688 0.001111 0.000404 -0.000682 -0.000310 -0.001019
|
|---|
| 993 | 6H 1pz 0.000004 -0.000013 0.000019 -0.000007 0.000029 -0.000004
|
|---|
| 994 | 6H 1px 0.000383 -0.000548 -0.000137 0.000464 0.000304 -0.000362
|
|---|
| 995 | 6H 1py -0.000615 0.000833 0.000349 -0.000822 -0.000326 0.000580
|
|---|
| 996 | 7H 1s 0.000935 -0.000974 0.000821 -0.000852 0.000587 0.000813
|
|---|
| 997 | 7H 2s -0.001688 0.000915 -0.000758 0.000625 -0.000428 0.001015
|
|---|
| 998 | 7H 1pz -0.000181 0.000211 -0.000163 0.000207 -0.000161 -0.000172
|
|---|
| 999 | 7H 1px -0.000317 0.000398 -0.000249 0.000327 -0.000330 -0.000302
|
|---|
| 1000 | 7H 1py -0.000622 0.000677 -0.000618 0.000766 -0.000472 -0.000592
|
|---|
| 1001 | 8H 1s 0.000928 0.000218 0.001251 -0.000089 -0.001037 -0.000821
|
|---|
| 1002 | 8H 2s -0.001680 -0.000207 -0.001177 0.000067 0.000763 -0.001007
|
|---|
| 1003 | 8H 1pz -0.000182 -0.000057 -0.000264 0.000009 0.000268 0.000177
|
|---|
| 1004 | 8H 1px -0.000689 -0.000171 -0.001007 0.000092 0.001006 0.000672
|
|---|
| 1005 | 8H 1py -0.000010 -0.000077 -0.000001 -0.000097 0.000023 0.000010
|
|---|
| 1006 | 9H 1s 0.000936 0.001198 0.000442 0.000936 0.000435 0.000812
|
|---|
| 1007 | 9H 2s -0.001685 -0.001115 -0.000404 -0.000685 -0.000310 0.001018
|
|---|
| 1008 | 9H 1pz -0.000004 -0.000013 0.000019 0.000007 -0.000029 -0.000004
|
|---|
| 1009 | 9H 1px -0.000382 -0.000548 -0.000136 -0.000463 -0.000304 -0.000363
|
|---|
| 1010 | 9H 1py 0.000613 0.000834 0.000349 0.000821 0.000326 0.000582
|
|---|
| 1011 | 10H 1s 0.000933 0.000976 -0.000819 -0.000851 0.000588 -0.000814
|
|---|
| 1012 | 10H 2s -0.001686 -0.000919 0.000757 0.000628 -0.000428 -0.001014
|
|---|
| 1013 | 10H 1pz 0.000181 0.000212 -0.000162 -0.000206 0.000161 -0.000173
|
|---|
| 1014 | 10H 1px 0.000316 0.000399 -0.000249 -0.000326 0.000330 -0.000302
|
|---|
| 1015 | 10H 1py 0.000621 0.000679 -0.000617 -0.000765 0.000472 -0.000593
|
|---|
| 1016 | 11H 1s 0.000928 -0.000216 -0.001250 -0.000092 -0.001037 0.000821
|
|---|
| 1017 | 11H 2s -0.001681 0.000203 0.001177 0.000066 0.000763 0.001007
|
|---|
| 1018 | 11H 1pz 0.000183 -0.000057 -0.000264 -0.000009 -0.000268 0.000177
|
|---|
| 1019 | 11H 1px 0.000690 -0.000169 -0.001007 -0.000095 -0.001006 0.000671
|
|---|
| 1020 | 11H 1py 0.000010 -0.000077 -0.000002 0.000097 -0.000023 0.000010
|
|---|
| 1021 | 6 7 8 9 10 11
|
|---|
| 1022 | -0.84265 -0.73609 -0.73608 -0.59352 -0.59350 -0.51402
|
|---|
| 1023 | 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|---|
| 1024 | -------- -------- -------- -------- -------- --------
|
|---|
| 1025 | 0C 1s -0.093525 0.128813 0.016187 -0.091827 0.042801 0.008800
|
|---|
| 1026 | 0C 2s 0.176306 -0.249901 -0.031396 0.185881 -0.086653 -0.018904
|
|---|
| 1027 | 0C 1pz 0.000313 -0.004293 0.033208 -0.025614 -0.054136 0.001009
|
|---|
| 1028 | 0C 1px 0.032703 -0.024464 0.090422 -0.102110 -0.135453 0.104068
|
|---|
| 1029 | 0C 1py -0.052622 0.013565 0.060022 0.007804 -0.117832 -0.167418
|
|---|
| 1030 | 0C 3s 0.110250 -0.185232 -0.023291 0.139107 -0.064792 -0.028676
|
|---|
| 1031 | 0C 2pz 0.000042 -0.000604 0.005041 -0.006837 -0.014075 0.000346
|
|---|
| 1032 | 0C 2px 0.004684 0.000832 0.014274 -0.041513 -0.028473 0.035181
|
|---|
| 1033 | 0C 2py -0.007574 -0.005200 0.008175 0.025851 -0.041871 -0.056554
|
|---|
| 1034 | 0C 1dz2 -0.006982 0.006788 0.000880 -0.002469 0.001124 0.000018
|
|---|
| 1035 | 0C 1dxz 0.003710 -0.004392 0.001095 0.000019 -0.001579 -0.001019
|
|---|
| 1036 | 0C 1dyz 0.002238 -0.002233 -0.002834 0.001278 0.001839 -0.000653
|
|---|
| 1037 | 0C 1dx2y2 0.000298 -0.002289 0.008613 -0.004214 -0.006523 -0.001567
|
|---|
| 1038 | 0C 1dxy 0.000659 -0.001931 -0.004619 -0.000339 0.004332 -0.003191
|
|---|
| 1039 | 1C 1s -0.093518 0.078417 -0.103466 0.082978 0.058132 0.008796
|
|---|
| 1040 | 1C 2s 0.176298 -0.152135 0.200735 -0.167978 -0.117677 -0.018889
|
|---|
| 1041 | 1C 1pz -0.015563 0.017484 0.005475 -0.031448 0.015612 -0.049483
|
|---|
| 1042 | 1C 1px -0.027175 0.085146 0.050991 -0.125283 0.127672 -0.086468
|
|---|
| 1043 | 1C 1py -0.053456 -0.031111 -0.050275 0.009315 -0.113956 -0.170075
|
|---|
| 1044 | 1C 3s 0.110226 -0.112786 0.148769 -0.125674 -0.088081 -0.028690
|
|---|
| 1045 | 1C 2pz -0.002237 0.001340 0.002558 -0.014592 -0.000384 -0.016712
|
|---|
| 1046 | 1C 2px -0.003916 0.010626 0.010742 -0.043863 0.025564 -0.029186
|
|---|
| 1047 | 1C 2py -0.007661 -0.009223 -0.001662 -0.019448 -0.045113 -0.057463
|
|---|
| 1048 | 1C 1dz2 -0.007133 0.003829 -0.006169 0.002358 0.000933 0.000427
|
|---|
| 1049 | 1C 1dxz 0.003412 -0.004414 0.001002 0.000498 -0.002750 -0.000215
|
|---|
| 1050 | 1C 1dyz 0.001625 -0.000685 0.000752 -0.001087 -0.000858 0.000999
|
|---|
| 1051 | 1C 1dx2y2 0.000455 -0.007480 -0.003675 0.005159 -0.005087 -0.001979
|
|---|
| 1052 | 1C 1dxy -0.001635 -0.002358 -0.005969 0.001421 -0.004838 0.002993
|
|---|
| 1053 | 2C 1s -0.093523 -0.050385 -0.119649 0.008850 -0.100923 0.008790
|
|---|
| 1054 | 2C 2s 0.176302 0.097746 0.232128 -0.017915 0.204301 -0.018884
|
|---|
| 1055 | 2C 1pz -0.015868 -0.017423 0.000486 -0.030435 0.014513 -0.050444
|
|---|
| 1056 | 2C 1px -0.059874 -0.003807 -0.024220 0.004850 0.065390 -0.190525
|
|---|
| 1057 | 2C 1py -0.000842 -0.104305 0.043578 -0.201467 -0.016753 -0.002679
|
|---|
| 1058 | 2C 3s 0.110250 0.072435 0.172064 -0.013427 0.152850 -0.028642
|
|---|
| 1059 | 2C 2pz -0.002284 -0.001785 0.002105 -0.008627 0.011682 -0.017055
|
|---|
| 1060 | 2C 2px -0.008621 0.002647 0.004010 -0.001337 0.046881 -0.064391
|
|---|
| 1061 | 2C 2py -0.000103 -0.015747 0.006721 -0.052622 -0.003949 -0.000926
|
|---|
| 1062 | 2C 1dz2 -0.007141 -0.002214 -0.006930 0.000778 -0.002399 0.000444
|
|---|
| 1063 | 2C 1dxz 0.003030 0.002145 0.001802 0.000951 0.001879 0.000818
|
|---|
| 1064 | 2C 1dyz 0.002217 0.003396 0.001299 0.002240 0.000616 -0.000596
|
|---|
| 1065 | 2C 1dx2y2 -0.001608 -0.002016 -0.003109 -0.000745 0.002005 0.003583
|
|---|
| 1066 | 2C 1dxy -0.000622 0.008761 -0.004515 0.008528 0.000703 0.000261
|
|---|
| 1067 | 3C 1s -0.093525 -0.128814 -0.016182 -0.091829 0.042795 0.008799
|
|---|
| 1068 | 3C 2s 0.176305 0.249902 0.031385 0.185886 -0.086641 -0.018901
|
|---|
| 1069 | 3C 1pz -0.000316 -0.004296 0.033207 0.025624 0.054130 -0.001023
|
|---|
| 1070 | 3C 1px -0.032713 -0.024481 0.090424 0.102128 0.135463 -0.104090
|
|---|
| 1071 | 3C 1py 0.052615 0.013555 0.060014 -0.007808 0.117807 0.167402
|
|---|
| 1072 | 3C 3s 0.110251 0.185232 0.023289 0.139108 -0.064782 -0.028671
|
|---|
| 1073 | 3C 2pz -0.000041 -0.000602 0.005042 0.006842 0.014072 -0.000350
|
|---|
| 1074 | 3C 2px -0.004684 0.000832 0.014271 0.041524 0.028468 -0.035187
|
|---|
| 1075 | 3C 2py 0.007576 -0.005201 0.008181 -0.025845 0.041869 0.056551
|
|---|
| 1076 | 3C 1dz2 -0.006982 -0.006788 -0.000880 -0.002470 0.001123 0.000018
|
|---|
| 1077 | 3C 1dxz 0.003710 0.004393 -0.001094 0.000020 -0.001579 -0.001020
|
|---|
| 1078 | 3C 1dyz 0.002237 0.002232 0.002834 0.001277 0.001840 -0.000651
|
|---|
| 1079 | 3C 1dx2y2 0.000299 0.002291 -0.008613 -0.004213 -0.006524 -0.001568
|
|---|
| 1080 | 3C 1dxy 0.000658 0.001930 0.004619 -0.000340 0.004331 -0.003191
|
|---|
| 1081 | 4C 1s -0.093523 -0.078427 0.103457 0.082980 0.058130 0.008798
|
|---|
| 1082 | 4C 2s 0.176306 0.152154 -0.200718 -0.167981 -0.117672 -0.018893
|
|---|
| 1083 | 4C 1pz 0.015564 0.017486 0.005474 0.031451 -0.015615 0.049489
|
|---|
| 1084 | 4C 1px 0.027182 0.085160 0.050978 0.125285 -0.127674 0.086495
|
|---|
| 1085 | 4C 1py 0.053455 -0.031116 -0.050266 -0.009315 0.113951 0.170068
|
|---|
| 1086 | 4C 3s 0.110229 0.112797 -0.148758 -0.125676 -0.088088 -0.028698
|
|---|
| 1087 | 4C 2pz 0.002236 0.001338 0.002557 0.014594 0.000383 0.016713
|
|---|
| 1088 | 4C 2px 0.003915 0.010622 0.010740 0.043872 -0.025558 0.029193
|
|---|
| 1089 | 4C 2py 0.007660 -0.009228 -0.001665 0.019444 0.045102 0.057458
|
|---|
| 1090 | 4C 1dz2 -0.007133 -0.003829 0.006169 0.002358 0.000933 0.000427
|
|---|
| 1091 | 4C 1dxz 0.003412 0.004414 -0.001002 0.000498 -0.002750 -0.000215
|
|---|
| 1092 | 4C 1dyz 0.001625 0.000685 -0.000752 -0.001087 -0.000858 0.000999
|
|---|
| 1093 | 4C 1dx2y2 0.000455 0.007481 0.003675 0.005159 -0.005088 -0.001978
|
|---|
| 1094 | 4C 1dxy -0.001635 0.002358 0.005969 0.001421 -0.004838 0.002993
|
|---|
| 1095 | 5C 1s -0.093528 0.050396 0.119643 0.008854 -0.100924 0.008792
|
|---|
| 1096 | 5C 2s 0.176312 -0.097767 -0.232116 -0.017924 0.204302 -0.018887
|
|---|
| 1097 | 5C 1pz 0.015869 -0.017425 0.000486 0.030439 -0.014520 0.050455
|
|---|
| 1098 | 5C 1px 0.059877 -0.003810 -0.024217 -0.004839 -0.065386 0.190528
|
|---|
| 1099 | 5C 1py 0.000850 -0.104317 0.043561 0.201468 0.016747 0.002706
|
|---|
| 1100 | 5C 3s 0.110257 -0.072446 -0.172056 -0.013428 0.152860 -0.028644
|
|---|
| 1101 | 5C 2pz 0.002284 -0.001783 0.002105 0.008628 -0.011685 0.017058
|
|---|
| 1102 | 5C 2px 0.008622 0.002653 0.004007 0.001340 -0.046874 0.064393
|
|---|
| 1103 | 5C 2py 0.000102 -0.015745 0.006721 0.052620 0.003935 0.000934
|
|---|
| 1104 | 5C 1dz2 -0.007141 0.002214 0.006929 0.000779 -0.002398 0.000444
|
|---|
| 1105 | 5C 1dxz 0.003030 -0.002145 -0.001802 0.000951 0.001880 0.000817
|
|---|
| 1106 | 5C 1dyz 0.002217 -0.003396 -0.001299 0.002240 0.000616 -0.000596
|
|---|
| 1107 | 5C 1dx2y2 -0.001608 0.002016 0.003109 -0.000746 0.002004 0.003583
|
|---|
| 1108 | 5C 1dxy -0.000622 -0.008762 0.004514 0.008528 0.000703 0.000261
|
|---|
| 1109 | 6H 1s 0.036332 -0.078924 -0.009917 0.104705 -0.048814 -0.109285
|
|---|
| 1110 | 6H 2s 0.007678 -0.021716 -0.002722 0.043792 -0.020436 -0.070701
|
|---|
| 1111 | 6H 1pz 0.000020 -0.000083 0.000363 -0.000360 -0.000869 -0.000027
|
|---|
| 1112 | 6H 1px 0.002104 -0.003925 0.000541 0.002691 -0.004128 -0.002667
|
|---|
| 1113 | 6H 1py -0.003385 0.006029 0.001403 -0.006785 0.001371 0.004291
|
|---|
| 1114 | 7H 1s 0.036328 -0.048040 0.063398 -0.094619 -0.066280 -0.109269
|
|---|
| 1115 | 7H 2s 0.007673 -0.013213 0.017437 -0.039570 -0.027715 -0.070700
|
|---|
| 1116 | 7H 1pz -0.001001 0.001251 -0.001335 0.001351 0.001537 0.001268
|
|---|
| 1117 | 7H 1px -0.001748 0.002790 -0.001876 0.001259 0.004262 0.002216
|
|---|
| 1118 | 7H 1py -0.003439 0.003292 -0.005354 0.006488 0.002654 0.004359
|
|---|
| 1119 | 8H 1s 0.036333 0.030872 0.073319 -0.010096 0.115087 -0.109263
|
|---|
| 1120 | 8H 2s 0.007685 0.008498 0.020176 -0.004234 0.048148 -0.070678
|
|---|
| 1121 | 8H 1pz -0.001019 -0.000885 -0.001639 -0.000277 -0.002058 0.001291
|
|---|
| 1122 | 8H 1px -0.003852 -0.002660 -0.006484 0.000835 -0.007615 0.004884
|
|---|
| 1123 | 8H 1py -0.000055 -0.001191 0.000393 -0.003152 -0.000386 0.000070
|
|---|
| 1124 | 9H 1s 0.036332 0.078923 0.009923 0.104720 -0.048782 -0.109282
|
|---|
| 1125 | 9H 2s 0.007679 0.021715 0.002727 0.043801 -0.020415 -0.070699
|
|---|
| 1126 | 9H 1pz -0.000021 -0.000084 0.000362 0.000359 0.000870 0.000027
|
|---|
| 1127 | 9H 1px -0.002105 -0.003926 0.000540 -0.002692 0.004127 0.002667
|
|---|
| 1128 | 9H 1py 0.003384 0.006029 0.001403 0.006785 -0.001369 -0.004291
|
|---|
| 1129 | 10H 1s 0.036329 0.048045 -0.063393 -0.094622 -0.066273 -0.109274
|
|---|
| 1130 | 10H 2s 0.007672 0.013211 -0.017437 -0.039572 -0.027712 -0.070704
|
|---|
| 1131 | 10H 1pz 0.001001 0.001251 -0.001335 -0.001351 -0.001537 -0.001268
|
|---|
| 1132 | 10H 1px 0.001749 0.002790 -0.001876 -0.001259 -0.004262 -0.002216
|
|---|
| 1133 | 10H 1py 0.003439 0.003292 -0.005354 -0.006488 -0.002653 -0.004360
|
|---|
| 1134 | 11H 1s 0.036335 -0.030875 -0.073316 -0.010110 0.115085 -0.109268
|
|---|
| 1135 | 11H 2s 0.007686 -0.008496 -0.020177 -0.004243 0.048148 -0.070681
|
|---|
| 1136 | 11H 1pz 0.001020 -0.000885 -0.001640 0.000277 0.002059 -0.001292
|
|---|
| 1137 | 11H 1px 0.003853 -0.002660 -0.006484 -0.000835 0.007615 -0.004884
|
|---|
| 1138 | 11H 1py 0.000055 -0.001191 0.000393 0.003152 0.000387 -0.000070
|
|---|
| 1139 | 12 13 14 15 16 17
|
|---|
| 1140 | -0.45453 -0.43481 -0.41285 -0.41282 -0.35621 -0.33607
|
|---|
| 1141 | 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|---|
| 1142 | -------- -------- -------- -------- -------- --------
|
|---|
| 1143 | 0C 1s -0.058377 -0.000017 -0.022030 -0.005970 0.000013 0.002957
|
|---|
| 1144 | 0C 2s 0.118203 0.000044 0.049614 0.013436 -0.000039 -0.011454
|
|---|
| 1145 | 0C 1pz -0.000745 0.080565 0.008099 -0.023931 -0.212039 0.055989
|
|---|
| 1146 | 0C 1px -0.069401 0.223147 0.173342 -0.025260 0.055829 0.075660
|
|---|
| 1147 | 0C 1py 0.111571 0.139269 -0.238291 -0.109459 0.033325 0.229764
|
|---|
| 1148 | 0C 3s 0.149034 -0.000024 0.095754 0.025891 0.000029 0.015301
|
|---|
| 1149 | 0C 2pz -0.000210 0.026700 -0.001344 0.006765 -0.122769 0.021622
|
|---|
| 1150 | 0C 2px -0.018487 0.073974 0.040966 0.030964 0.032302 0.047732
|
|---|
| 1151 | 0C 2py 0.029654 0.046129 -0.077064 -0.008437 0.019236 0.057725
|
|---|
| 1152 | 0C 1dz2 -0.002036 0.000012 0.001493 0.000370 -0.000085 -0.002570
|
|---|
| 1153 | 0C 1dxz -0.002549 0.000703 0.001507 -0.001756 -0.005147 -0.001298
|
|---|
| 1154 | 0C 1dyz -0.001681 -0.001092 -0.000194 0.003304 0.008317 -0.003832
|
|---|
| 1155 | 0C 1dx2y2 -0.005547 0.003801 0.005596 -0.010174 0.002675 0.001133
|
|---|
| 1156 | 0C 1dxy -0.011271 -0.001875 0.003936 0.006809 -0.001365 -0.015992
|
|---|
| 1157 | 1C 1s 0.058387 0.000011 -0.016166 0.016112 -0.000022 -0.004173
|
|---|
| 1158 | 1C 2s -0.118218 -0.000028 0.036418 -0.036301 0.000046 0.016189
|
|---|
| 1159 | 1C 1pz -0.033015 -0.041497 -0.063309 0.044676 -0.212067 -0.045448
|
|---|
| 1160 | 1C 1px -0.057527 -0.237362 -0.146960 0.041628 0.055658 -0.041605
|
|---|
| 1161 | 1C 1py -0.113391 0.132616 -0.156988 0.214787 0.033339 -0.218876
|
|---|
| 1162 | 1C 3s -0.149104 -0.000020 0.070281 -0.069985 0.000006 -0.021586
|
|---|
| 1163 | 1C 2pz -0.008804 -0.013753 -0.013527 0.018465 -0.122767 -0.004828
|
|---|
| 1164 | 1C 2px -0.015326 -0.078697 -0.013639 0.042319 0.032236 0.006094
|
|---|
| 1165 | 1C 2py -0.030146 0.043986 -0.063223 0.046826 0.019362 -0.040483
|
|---|
| 1166 | 1C 1dz2 0.000615 0.000291 0.001202 0.000019 0.004257 0.001268
|
|---|
| 1167 | 1C 1dxz -0.000251 0.001254 0.002353 0.002903 0.003644 -0.001397
|
|---|
| 1168 | 1C 1dyz -0.004073 0.000037 -0.001445 0.001608 0.008053 -0.006490
|
|---|
| 1169 | 1C 1dx2y2 0.006969 0.003522 0.009815 0.004979 0.000200 0.008666
|
|---|
| 1170 | 1C 1dxy -0.010280 0.002354 0.001389 0.008502 -0.002890 -0.017372
|
|---|
| 1171 | 2C 1s -0.058392 -0.000023 0.005852 0.022058 0.000017 0.001220
|
|---|
| 1172 | 2C 2s 0.118231 0.000050 -0.013173 -0.049678 -0.000044 -0.004719
|
|---|
| 1173 | 2C 1pz 0.033538 -0.039082 0.031811 0.072109 -0.212082 0.052743
|
|---|
| 1174 | 2C 1px 0.126917 0.014145 0.071203 0.285685 0.055586 0.048229
|
|---|
| 1175 | 2C 1py 0.001876 -0.271883 0.083163 -0.017856 0.033368 0.254879
|
|---|
| 1176 | 2C 3s 0.149130 0.000076 -0.025463 -0.095877 0.000071 0.006266
|
|---|
| 1177 | 2C 2pz 0.008912 -0.012942 0.002707 0.023144 -0.122801 0.016457
|
|---|
| 1178 | 2C 2px 0.033751 0.004699 0.023578 0.083990 0.032143 0.004366
|
|---|
| 1179 | 2C 2py 0.000537 -0.090073 -0.022281 0.007176 0.019306 0.097367
|
|---|
| 1180 | 2C 1dz2 -0.000559 0.000279 -0.001010 -0.000573 0.004338 -0.001102
|
|---|
| 1181 | 2C 1dxz 0.003827 0.000549 -0.001031 0.002486 0.008796 0.000410
|
|---|
| 1182 | 2C 1dyz -0.001477 0.001127 -0.003391 0.000306 -0.000261 -0.003483
|
|---|
| 1183 | 2C 1dx2y2 0.012389 -0.000277 0.002363 0.005657 -0.002466 0.006299
|
|---|
| 1184 | 2C 1dxy 0.000755 0.004221 -0.012048 0.003545 -0.001526 -0.010348
|
|---|
| 1185 | 3C 1s 0.058379 0.000025 0.022031 0.005971 -0.000017 0.002959
|
|---|
| 1186 | 3C 2s -0.118206 -0.000059 -0.049616 -0.013437 0.000051 -0.011460
|
|---|
| 1187 | 3C 1pz -0.000765 0.080561 0.008129 -0.023927 -0.212052 -0.056013
|
|---|
| 1188 | 3C 1px -0.069419 0.223141 0.173384 -0.025273 0.055750 -0.075649
|
|---|
| 1189 | 3C 1py 0.111566 0.139260 -0.238272 -0.109416 0.033360 -0.229843
|
|---|
| 1190 | 3C 3s -0.149036 0.000021 -0.095750 -0.025914 -0.000033 0.015277
|
|---|
| 1191 | 3C 2pz -0.000214 0.026698 -0.001341 0.006764 -0.122774 -0.021640
|
|---|
| 1192 | 3C 2px -0.018483 0.073958 0.040963 0.030968 0.032284 -0.047735
|
|---|
| 1193 | 3C 2py 0.029658 0.046148 -0.077062 -0.008440 0.019231 -0.057763
|
|---|
| 1194 | 3C 1dz2 0.002035 -0.000013 -0.001494 -0.000370 0.000087 -0.002570
|
|---|
| 1195 | 3C 1dxz 0.002548 -0.000703 -0.001506 0.001756 0.005150 -0.001297
|
|---|
| 1196 | 3C 1dyz 0.001682 0.001092 0.000192 -0.003305 -0.008316 -0.003836
|
|---|
| 1197 | 3C 1dx2y2 0.005545 -0.003802 -0.005596 0.010175 -0.002670 0.001136
|
|---|
| 1198 | 3C 1dxy 0.011272 0.001871 -0.003936 -0.006807 0.001370 -0.015996
|
|---|
| 1199 | 4C 1s -0.058383 -0.000010 0.016159 -0.016115 0.000022 -0.004172
|
|---|
| 1200 | 4C 2s 0.118209 0.000030 -0.036405 0.036306 -0.000047 0.016188
|
|---|
| 1201 | 4C 1pz -0.033013 -0.041491 -0.063322 0.044673 -0.212061 0.045428
|
|---|
| 1202 | 4C 1px -0.057524 -0.237369 -0.147010 0.041632 0.055750 0.041632
|
|---|
| 1203 | 4C 1py -0.113377 0.132668 -0.157024 0.214735 0.033287 0.218874
|
|---|
| 1204 | 4C 3s 0.149096 0.000023 -0.070255 0.070003 -0.000007 -0.021593
|
|---|
| 1205 | 4C 2pz -0.008802 -0.013755 -0.013527 0.018468 -0.122765 0.004816
|
|---|
| 1206 | 4C 2px -0.015320 -0.078703 -0.013654 0.042325 0.032271 -0.006078
|
|---|
| 1207 | 4C 2py -0.030146 0.043993 -0.063221 0.046819 0.019342 0.040484
|
|---|
| 1208 | 4C 1dz2 -0.000615 -0.000291 -0.001202 -0.000020 -0.004257 0.001268
|
|---|
| 1209 | 4C 1dxz 0.000250 -0.001254 -0.002353 -0.002903 -0.003644 -0.001398
|
|---|
| 1210 | 4C 1dyz 0.004073 -0.000037 0.001446 -0.001607 -0.008053 -0.006492
|
|---|
| 1211 | 4C 1dx2y2 -0.006968 -0.003524 -0.009818 -0.004980 -0.000196 0.008663
|
|---|
| 1212 | 4C 1dxy 0.010279 -0.002355 -0.001387 -0.008499 0.002893 -0.017374
|
|---|
| 1213 | 5C 1s 0.058387 0.000026 -0.005846 -0.022056 -0.000013 0.001210
|
|---|
| 1214 | 5C 2s -0.118219 -0.000053 0.013162 0.049674 0.000033 -0.004697
|
|---|
| 1215 | 5C 1pz 0.033548 -0.039079 0.031831 0.072127 -0.212103 -0.052748
|
|---|
| 1216 | 5C 1px 0.126899 0.014178 0.071262 0.285668 0.055521 -0.048164
|
|---|
| 1217 | 5C 1py 0.001880 -0.271923 0.083183 -0.017817 0.033424 -0.254830
|
|---|
| 1218 | 5C 3s -0.149119 -0.000076 0.025433 0.095879 -0.000066 0.006300
|
|---|
| 1219 | 5C 2pz 0.008915 -0.012941 0.002708 0.023149 -0.122805 -0.016465
|
|---|
| 1220 | 5C 2px 0.033747 0.004708 0.023581 0.083989 0.032140 -0.004341
|
|---|
| 1221 | 5C 2py 0.000531 -0.090082 -0.022271 0.007185 0.019328 -0.097350
|
|---|
| 1222 | 5C 1dz2 0.000558 -0.000279 0.001010 0.000573 -0.004339 -0.001102
|
|---|
| 1223 | 5C 1dxz -0.003828 -0.000549 0.001030 -0.002486 -0.008794 0.000409
|
|---|
| 1224 | 5C 1dyz 0.001477 -0.001128 0.003391 -0.000306 0.000260 -0.003482
|
|---|
| 1225 | 5C 1dx2y2 -0.012387 0.000278 -0.002367 -0.005657 0.002473 0.006298
|
|---|
| 1226 | 5C 1dxy -0.000756 -0.004223 0.012049 -0.003543 0.001529 -0.010346
|
|---|
| 1227 | 6H 1s 0.141952 0.000064 -0.161681 -0.043723 -0.000071 0.118377
|
|---|
| 1228 | 6H 2s 0.105718 0.000082 -0.157950 -0.042716 -0.000057 0.138085
|
|---|
| 1229 | 6H 1pz 0.000031 0.001596 0.000059 -0.000331 -0.004517 0.000922
|
|---|
| 1230 | 6H 1px 0.003273 0.004422 -0.002577 -0.001653 0.001187 0.003946
|
|---|
| 1231 | 6H 1py -0.005267 0.002755 0.004685 0.000670 0.000712 -0.000725
|
|---|
| 1232 | 7H 1s -0.141943 -0.000095 -0.118728 0.118154 -0.000012 -0.166978
|
|---|
| 1233 | 7H 2s -0.105689 -0.000085 -0.115989 0.115449 -0.000034 -0.194765
|
|---|
| 1234 | 7H 1pz 0.001556 -0.000820 0.000863 -0.001102 -0.004517 0.001108
|
|---|
| 1235 | 7H 1px 0.002724 -0.004698 0.001028 -0.002410 0.001186 0.002544
|
|---|
| 1236 | 7H 1py 0.005349 0.002632 0.003772 -0.002976 0.000711 0.002806
|
|---|
| 1237 | 8H 1s 0.141898 -0.000003 0.042963 0.161935 -0.000054 0.048590
|
|---|
| 1238 | 8H 2s 0.105671 -0.000025 0.041949 0.158210 -0.000046 0.056672
|
|---|
| 1239 | 8H 1pz -0.001586 -0.000774 -0.000206 -0.001409 -0.004517 0.000300
|
|---|
| 1240 | 8H 1px -0.005993 0.000282 -0.001428 -0.005154 0.001186 -0.001285
|
|---|
| 1241 | 8H 1py -0.000085 -0.005387 0.001069 -0.000365 0.000711 0.004048
|
|---|
| 1242 | 9H 1s -0.141957 -0.000040 0.161684 0.043693 0.000012 0.118411
|
|---|
| 1243 | 9H 2s -0.105722 -0.000051 0.157954 0.042685 -0.000009 0.138128
|
|---|
| 1244 | 9H 1pz 0.000032 0.001596 0.000058 -0.000331 -0.004517 -0.000924
|
|---|
| 1245 | 9H 1px 0.003274 0.004422 -0.002578 -0.001652 0.001188 -0.003948
|
|---|
| 1246 | 9H 1py -0.005267 0.002756 0.004685 0.000668 0.000710 0.000725
|
|---|
| 1247 | 10H 1s 0.141930 0.000072 0.118772 -0.118122 0.000014 -0.166982
|
|---|
| 1248 | 10H 2s 0.105678 0.000062 0.116032 -0.115416 0.000036 -0.194766
|
|---|
| 1249 | 10H 1pz 0.001556 -0.000821 0.000863 -0.001102 -0.004517 -0.001108
|
|---|
| 1250 | 10H 1px 0.002724 -0.004699 0.001028 -0.002409 0.001188 -0.002543
|
|---|
| 1251 | 10H 1py 0.005349 0.002632 0.003773 -0.002975 0.000710 -0.002806
|
|---|
| 1252 | 11H 1s -0.141883 -0.000008 -0.043011 -0.161930 0.000111 0.048566
|
|---|
| 1253 | 11H 2s -0.105658 0.000015 -0.041997 -0.158203 0.000110 0.056641
|
|---|
| 1254 | 11H 1pz -0.001586 -0.000774 -0.000206 -0.001410 -0.004516 -0.000300
|
|---|
| 1255 | 11H 1px -0.005993 0.000281 -0.001430 -0.005154 0.001188 0.001284
|
|---|
| 1256 | 11H 1py -0.000085 -0.005388 0.001069 -0.000365 0.000712 -0.004047
|
|---|
| 1257 | 18 19 20 21 22 23
|
|---|
| 1258 | -0.33606 -0.24336 -0.24335 0.00589 0.00590 0.09426
|
|---|
| 1259 | 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000
|
|---|
| 1260 | -------- -------- -------- -------- -------- --------
|
|---|
| 1261 | 0C 1s -0.003116 0.000002 -0.000000 0.000007 -0.000008 -0.038362
|
|---|
| 1262 | 0C 2s 0.012073 -0.000007 0.000005 -0.000025 0.000032 0.063038
|
|---|
| 1263 | 0C 1pz 0.055053 0.319518 -0.056249 -0.207716 -0.279297 -0.000536
|
|---|
| 1264 | 0C 1px 0.235742 -0.084051 0.014896 0.054580 0.073449 -0.066012
|
|---|
| 1265 | 0C 1py -0.044919 -0.050237 0.008872 0.032669 0.043916 0.106079
|
|---|
| 1266 | 0C 3s -0.016025 0.000016 0.000003 0.000197 -0.000082 0.507190
|
|---|
| 1267 | 0C 2pz 0.020915 0.228515 -0.040239 -0.273765 -0.368090 -0.001329
|
|---|
| 1268 | 0C 2px 0.070511 -0.060070 0.010617 0.071997 0.096780 -0.147539
|
|---|
| 1269 | 0C 2py 0.014552 -0.035940 0.006338 0.042865 0.058022 0.237233
|
|---|
| 1270 | 0C 1dz2 0.002741 0.001623 0.008942 0.011654 -0.008569 0.004534
|
|---|
| 1271 | 0C 1dxz 0.004048 0.005304 0.012424 0.019608 -0.008732 0.003163
|
|---|
| 1272 | 0C 1dyz -0.000143 -0.003458 0.008975 0.006001 -0.013919 0.002134
|
|---|
| 1273 | 0C 1dx2y2 0.013329 -0.001983 -0.002073 -0.004506 0.000316 0.008456
|
|---|
| 1274 | 0C 1dxy 0.009680 -0.000011 -0.004735 -0.005220 0.005438 0.017173
|
|---|
| 1275 | 1C 1s -0.001010 -0.000007 -0.000007 -0.000018 0.000005 -0.038381
|
|---|
| 1276 | 1C 2s 0.003914 0.000022 0.000015 0.000047 -0.000027 0.063071
|
|---|
| 1277 | 1C 1pz -0.052504 0.208492 0.248578 0.345736 -0.040256 0.031229
|
|---|
| 1278 | 1C 1px -0.247832 -0.054718 -0.065440 -0.090853 0.010611 0.054853
|
|---|
| 1279 | 1C 1py 0.080119 -0.032872 -0.039116 -0.054434 0.006339 0.107822
|
|---|
| 1280 | 1C 3s -0.005224 -0.000006 0.000055 -0.000043 0.000118 0.507393
|
|---|
| 1281 | 1C 2pz -0.017051 0.149121 0.177794 0.455711 -0.053072 0.070010
|
|---|
| 1282 | 1C 2px -0.089544 -0.039122 -0.046767 -0.119660 0.013981 0.122562
|
|---|
| 1283 | 1C 2py 0.041150 -0.023465 -0.027980 -0.071550 0.008197 0.241067
|
|---|
| 1284 | 1C 1dz2 0.001091 -0.005215 0.001062 0.004720 0.006949 0.002379
|
|---|
| 1285 | 1C 1dxz 0.003049 -0.012695 0.007813 0.006016 0.022939 -0.001076
|
|---|
| 1286 | 1C 1dyz -0.001457 0.003860 -0.009509 0.005628 -0.015193 -0.006587
|
|---|
| 1287 | 1C 1dx2y2 0.011633 0.004075 -0.003569 -0.000818 -0.008590 0.010612
|
|---|
| 1288 | 1C 1dxy 0.002198 0.001230 0.001213 -0.002649 0.000048 -0.015442
|
|---|
| 1289 | 2C 1s 0.004117 0.000005 -0.000011 0.000009 -0.000013 -0.038371
|
|---|
| 1290 | 2C 2s -0.015955 -0.000013 0.000021 -0.000043 0.000027 0.063054
|
|---|
| 1291 | 2C 1pz 0.044304 -0.111038 0.304906 -0.138038 0.319565 0.032045
|
|---|
| 1292 | 2C 1px 0.212345 0.029097 -0.079940 0.036232 -0.083829 0.120777
|
|---|
| 1293 | 2C 1py -0.071943 0.017531 -0.047995 0.021712 -0.050305 0.001676
|
|---|
| 1294 | 2C 3s 0.021276 0.000018 0.000029 0.000208 -0.000095 0.507271
|
|---|
| 1295 | 2C 2pz 0.004283 -0.079429 0.218069 -0.181994 0.421210 0.071505
|
|---|
| 1296 | 2C 2px 0.033441 0.020783 -0.057175 0.047538 -0.110372 0.270099
|
|---|
| 1297 | 2C 2py -0.028187 0.012503 -0.034318 0.028570 -0.066322 0.003819
|
|---|
| 1298 | 2C 1dz2 -0.001134 0.005027 -0.000922 0.004872 0.006416 0.002296
|
|---|
| 1299 | 2C 1dxz 0.006503 0.000296 -0.005470 -0.005509 0.006357 -0.006487
|
|---|
| 1300 | 2C 1dyz -0.001281 0.016209 0.006069 0.025393 0.010707 0.001820
|
|---|
| 1301 | 2C 1dx2y2 0.018748 0.002337 0.002426 0.005319 -0.000156 -0.018703
|
|---|
| 1302 | 2C 1dxy 0.004267 -0.004549 -0.000689 -0.006038 -0.004123 -0.001037
|
|---|
| 1303 | 3C 1s -0.003116 -0.000002 0.000002 -0.000009 0.000003 -0.038362
|
|---|
| 1304 | 3C 2s 0.012071 0.000002 -0.000002 0.000029 -0.000023 0.063038
|
|---|
| 1305 | 3C 1pz -0.054970 -0.319522 0.056226 -0.207727 -0.279291 0.000569
|
|---|
| 1306 | 3C 1px -0.235710 0.084061 -0.014892 0.054592 0.073450 0.066007
|
|---|
| 1307 | 3C 1py 0.044869 0.050219 -0.008869 0.032660 0.043893 -0.106083
|
|---|
| 1308 | 3C 3s -0.016040 -0.000009 0.000016 -0.000187 0.000127 0.507189
|
|---|
| 1309 | 3C 2pz -0.020859 -0.228517 0.040231 -0.273797 -0.368068 0.001429
|
|---|
| 1310 | 3C 2px -0.070491 0.060093 -0.010622 0.072017 0.096791 0.147586
|
|---|
| 1311 | 3C 2py -0.014573 0.035900 -0.006317 0.042844 0.057984 -0.237199
|
|---|
| 1312 | 3C 1dz2 0.002741 0.001625 0.008941 -0.011655 0.008568 0.004533
|
|---|
| 1313 | 3C 1dxz 0.004044 0.005306 0.012424 -0.019610 0.008731 0.003162
|
|---|
| 1314 | 3C 1dyz -0.000138 -0.003456 0.008975 -0.006001 0.013918 0.002133
|
|---|
| 1315 | 3C 1dx2y2 0.013325 -0.001984 -0.002073 0.004506 -0.000314 0.008453
|
|---|
| 1316 | 3C 1dxy 0.009680 -0.000012 -0.004735 0.005220 -0.005435 0.017174
|
|---|
| 1317 | 4C 1s -0.000999 -0.000004 -0.000009 0.000017 -0.000007 -0.038380
|
|---|
| 1318 | 4C 2s 0.003887 0.000012 0.000021 -0.000046 0.000029 0.063068
|
|---|
| 1319 | 4C 1pz 0.052572 -0.208520 -0.248552 0.345731 -0.040234 -0.031234
|
|---|
| 1320 | 4C 1px 0.247761 0.054722 0.065434 -0.090860 0.010604 -0.054876
|
|---|
| 1321 | 4C 1py -0.080164 0.032872 0.039115 -0.054429 0.006333 -0.107810
|
|---|
| 1322 | 4C 3s -0.005258 0.000019 0.000040 0.000052 -0.000081 0.507413
|
|---|
| 1323 | 4C 2pz 0.017096 -0.149127 -0.177781 0.455710 -0.053029 -0.070014
|
|---|
| 1324 | 4C 2px 0.089515 0.039140 0.046758 -0.119666 0.013969 -0.122561
|
|---|
| 1325 | 4C 2py -0.041169 0.023490 0.027962 -0.071548 0.008194 -0.241073
|
|---|
| 1326 | 4C 1dz2 0.001092 -0.005217 0.001062 -0.004720 -0.006949 0.002379
|
|---|
| 1327 | 4C 1dxz 0.003050 -0.012697 0.007811 -0.006018 -0.022939 -0.001074
|
|---|
| 1328 | 4C 1dyz -0.001454 0.003861 -0.009508 -0.005627 0.015191 -0.006589
|
|---|
| 1329 | 4C 1dx2y2 0.011632 0.004076 -0.003569 0.000819 0.008592 0.010612
|
|---|
| 1330 | 4C 1dxy 0.002196 0.001229 0.001213 0.002649 -0.000051 -0.015444
|
|---|
| 1331 | 5C 1s 0.004116 0.000002 -0.000009 -0.000008 0.000008 -0.038368
|
|---|
| 1332 | 5C 2s -0.015954 -0.000004 0.000014 0.000040 -0.000019 0.063047
|
|---|
| 1333 | 5C 1pz -0.044239 0.111068 -0.304886 -0.138014 0.319562 -0.032079
|
|---|
| 1334 | 5C 1px -0.212379 -0.029109 0.079956 0.036234 -0.083852 -0.120769
|
|---|
| 1335 | 5C 1py 0.071918 -0.017533 0.047992 0.021704 -0.050312 -0.001692
|
|---|
| 1336 | 5C 3s 0.021281 -0.000009 0.000044 -0.000205 0.000136 0.507306
|
|---|
| 1337 | 5C 2pz -0.004239 0.079436 -0.218050 -0.181947 0.421213 -0.071576
|
|---|
| 1338 | 5C 2px -0.033464 -0.020820 0.057205 0.047546 -0.110415 -0.270068
|
|---|
| 1339 | 5C 2py 0.028177 -0.012509 0.034317 0.028567 -0.066323 -0.003829
|
|---|
| 1340 | 5C 1dz2 -0.001132 0.005028 -0.000923 -0.004872 -0.006416 0.002296
|
|---|
| 1341 | 5C 1dxz 0.006508 0.000297 -0.005469 0.005508 -0.006358 -0.006488
|
|---|
| 1342 | 5C 1dyz -0.001281 0.016210 0.006067 -0.025392 -0.010708 0.001822
|
|---|
| 1343 | 5C 1dx2y2 0.018747 0.002338 0.002425 -0.005320 0.000154 -0.018706
|
|---|
| 1344 | 5C 1dxy 0.004271 -0.004548 -0.000688 0.006038 0.004124 -0.001039
|
|---|
| 1345 | 6H 1s -0.124461 0.000042 -0.000042 0.000015 0.000025 -0.058665
|
|---|
| 1346 | 6H 2s -0.145186 0.000066 -0.000053 0.000104 0.000004 -0.727667
|
|---|
| 1347 | 6H 1pz 0.000853 0.008256 -0.001454 -0.007738 -0.010405 0.000027
|
|---|
| 1348 | 6H 1px 0.000895 -0.002171 0.000383 0.002033 0.002737 0.002248
|
|---|
| 1349 | 6H 1py 0.003909 -0.001299 0.000229 0.001216 0.001638 -0.003620
|
|---|
| 1350 | 7H 1s -0.040329 -0.000013 -0.000048 -0.000016 -0.000005 -0.058662
|
|---|
| 1351 | 7H 2s -0.047051 -0.000033 -0.000070 -0.000136 0.000030 -0.727729
|
|---|
| 1352 | 7H 1pz -0.000397 0.005387 0.006424 0.012880 -0.001499 -0.001075
|
|---|
| 1353 | 7H 1px -0.003190 -0.001414 -0.001689 -0.003384 0.000394 -0.001869
|
|---|
| 1354 | 7H 1py 0.002806 -0.000848 -0.001009 -0.002027 0.000235 -0.003675
|
|---|
| 1355 | 8H 1s 0.164759 -0.000039 0.000056 0.000024 -0.000069 -0.058660
|
|---|
| 1356 | 8H 2s 0.192197 -0.000031 0.000068 0.000127 -0.000193 -0.727784
|
|---|
| 1357 | 8H 1pz -0.001136 -0.002869 0.007878 -0.005142 0.011904 -0.001087
|
|---|
| 1358 | 8H 1px -0.003576 0.000752 -0.002066 0.001349 -0.003124 -0.004120
|
|---|
| 1359 | 8H 1py -0.001252 0.000451 -0.001240 0.000805 -0.001876 -0.000061
|
|---|
| 1360 | 9H 1s -0.124432 0.000043 -0.000043 -0.000020 -0.000040 -0.058663
|
|---|
| 1361 | 9H 2s -0.145150 0.000058 -0.000047 -0.000120 -0.000058 -0.727665
|
|---|
| 1362 | 9H 1pz -0.000850 -0.008256 0.001454 -0.007740 -0.010404 -0.000027
|
|---|
| 1363 | 9H 1px -0.000894 0.002171 -0.000383 0.002033 0.002737 -0.002250
|
|---|
| 1364 | 9H 1py -0.003908 0.001298 -0.000229 0.001216 0.001637 0.003619
|
|---|
| 1365 | 10H 1s -0.040309 -0.000013 -0.000047 0.000014 -0.000006 -0.058668
|
|---|
| 1366 | 10H 2s -0.047027 -0.000022 -0.000075 0.000127 -0.000066 -0.727742
|
|---|
| 1367 | 10H 1pz 0.000399 -0.005387 -0.006423 0.012880 -0.001498 0.001075
|
|---|
| 1368 | 10H 1px 0.003189 0.001414 0.001689 -0.003384 0.000394 0.001869
|
|---|
| 1369 | 10H 1py -0.002805 0.000848 0.001009 -0.002027 0.000235 0.003675
|
|---|
| 1370 | 11H 1s 0.164769 -0.000038 0.000054 -0.000023 0.000054 -0.058667
|
|---|
| 1371 | 11H 2s 0.192205 -0.000040 0.000072 -0.000124 0.000141 -0.727784
|
|---|
| 1372 | 11H 1pz 0.001139 0.002869 -0.007878 -0.005141 0.011904 0.001086
|
|---|
| 1373 | 11H 1px 0.003576 -0.000753 0.002067 0.001349 -0.003124 0.004120
|
|---|
| 1374 | 11H 1py 0.001251 -0.000451 0.001240 0.000806 -0.001876 0.000061
|
|---|
| 1375 | 24 25 26 27 28 29
|
|---|
| 1376 | 0.14805 0.14805 0.16487 0.18466 0.18469 0.19337
|
|---|
| 1377 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1378 | -------- -------- -------- -------- -------- --------
|
|---|
| 1379 | 0C 1s -0.028518 -0.025515 0.000015 -0.081769 0.033073 0.053545
|
|---|
| 1380 | 0C 2s 0.026068 0.023273 -0.000029 0.119790 -0.048504 -0.153324
|
|---|
| 1381 | 0C 1pz -0.006239 0.004913 -0.277891 0.008355 0.022491 0.000391
|
|---|
| 1382 | 0C 1px -0.111813 -0.071174 0.072957 -0.032569 0.085408 0.039534
|
|---|
| 1383 | 0C 1py 0.147834 0.150293 0.043675 0.108552 0.001238 -0.063706
|
|---|
| 1384 | 0C 3s 0.720306 0.644889 -0.000302 1.455303 -0.587913 0.229919
|
|---|
| 1385 | 0C 2pz 0.040059 -0.049717 -0.505507 0.044403 0.117480 0.006386
|
|---|
| 1386 | 0C 2px -0.119117 -0.343989 0.132663 -0.133820 0.431106 0.658770
|
|---|
| 1387 | 0C 2py 0.455239 0.258838 0.079291 0.507653 0.029375 -1.059915
|
|---|
| 1388 | 0C 1dz2 -0.000459 -0.000455 0.000134 -0.000124 0.000011 -0.010439
|
|---|
| 1389 | 0C 1dxz 0.003924 0.000885 0.007749 -0.003292 -0.000688 0.006783
|
|---|
| 1390 | 0C 1dyz -0.000362 0.003758 -0.012520 -0.000582 0.003375 0.004132
|
|---|
| 1391 | 0C 1dx2y2 0.010736 -0.004580 -0.004007 -0.007925 -0.007777 0.002373
|
|---|
| 1392 | 0C 1dxy 0.004038 0.010588 0.002062 -0.006486 0.008025 0.004885
|
|---|
| 1393 | 1C 1s 0.007837 -0.037464 -0.000080 0.069503 0.054262 -0.053584
|
|---|
| 1394 | 1C 2s -0.007180 0.034198 0.000106 -0.101806 -0.079451 0.153357
|
|---|
| 1395 | 1C 1pz -0.016623 0.060071 0.277904 -0.015521 -0.027830 0.018796
|
|---|
| 1396 | 1C 1px -0.044745 0.101686 -0.072907 0.003016 -0.087946 0.032950
|
|---|
| 1397 | 1C 1py -0.031266 0.211851 -0.043599 -0.104714 -0.031199 0.064752
|
|---|
| 1398 | 1C 3s -0.197666 0.946536 0.001278 -1.237046 -0.966379 -0.228933
|
|---|
| 1399 | 1C 2pz 0.001166 0.154849 0.505564 -0.066757 -0.134124 0.313346
|
|---|
| 1400 | 1C 2px 0.130002 0.297358 -0.132551 0.041517 -0.438687 0.547938
|
|---|
| 1401 | 1C 2py -0.209876 0.487230 -0.078980 -0.495650 -0.122894 1.076790
|
|---|
| 1402 | 1C 1dz2 -0.000396 -0.002062 0.006411 -0.000330 -0.001236 0.011158
|
|---|
| 1403 | 1C 1dxz -0.003602 0.000232 0.005485 0.002483 -0.002320 -0.005356
|
|---|
| 1404 | 1C 1dyz 0.000502 -0.002950 0.012123 -0.002188 -0.001837 -0.001213
|
|---|
| 1405 | 1C 1dx2y2 -0.010865 0.004104 0.000299 0.010207 -0.003995 -0.003098
|
|---|
| 1406 | 1C 1dxy -0.004475 -0.010677 -0.004345 -0.002768 -0.010179 0.006107
|
|---|
| 1407 | 2C 1s 0.036343 -0.011915 0.000032 0.012263 -0.087319 0.053617
|
|---|
| 1408 | 2C 2s -0.033152 0.010852 -0.000077 -0.017968 0.127870 -0.153376
|
|---|
| 1409 | 2C 1pz -0.059034 0.023342 -0.277879 0.007294 0.031265 -0.019159
|
|---|
| 1410 | 2C 1px -0.227936 0.073395 0.072991 -0.020039 0.112246 -0.072687
|
|---|
| 1411 | 2C 1py 0.004985 0.026026 0.043677 0.080548 0.012951 -0.001039
|
|---|
| 1412 | 2C 3s -0.918925 0.301405 -0.000262 -0.218274 1.554732 0.227940
|
|---|
| 1413 | 2C 2pz -0.155939 0.018562 -0.505490 0.041008 0.144906 -0.319420
|
|---|
| 1414 | 2C 2px -0.549545 0.192241 0.132578 -0.094705 0.514038 -1.206779
|
|---|
| 1415 | 2C 2py -0.075265 -0.202405 0.079393 0.420455 0.066617 -0.017110
|
|---|
| 1416 | 2C 1dz2 0.002141 0.000116 -0.006527 0.000585 0.001160 -0.011190
|
|---|
| 1417 | 2C 1dxz 0.002649 0.000742 -0.013239 0.001119 0.002550 0.003519
|
|---|
| 1418 | 2C 1dyz -0.000975 0.003630 0.000393 0.003223 -0.001196 0.004033
|
|---|
| 1419 | 2C 1dx2y2 0.010559 -0.004290 0.003700 -0.002145 0.009900 -0.006784
|
|---|
| 1420 | 2C 1dxy 0.004499 0.010905 0.002287 0.011113 0.002292 -0.001244
|
|---|
| 1421 | 3C 1s 0.028532 0.025503 0.000001 -0.081765 0.033042 -0.053569
|
|---|
| 1422 | 3C 2s -0.026091 -0.023254 -0.000015 0.119790 -0.048380 0.153356
|
|---|
| 1423 | 3C 1pz -0.006134 0.004936 0.277891 -0.008327 -0.022500 0.000441
|
|---|
| 1424 | 3C 1px -0.111815 -0.071162 -0.072917 0.032583 -0.085424 0.039631
|
|---|
| 1425 | 3C 1py 0.147830 0.150304 -0.043738 -0.108502 -0.001232 -0.063694
|
|---|
| 1426 | 3C 3s -0.720528 -0.644678 0.000099 1.455081 -0.588706 -0.229447
|
|---|
| 1427 | 3C 2pz 0.040192 -0.049713 0.505484 -0.044266 -0.117517 0.006633
|
|---|
| 1428 | 3C 2px -0.119162 -0.344001 -0.132619 0.134037 -0.430634 0.659421
|
|---|
| 1429 | 3C 2py 0.455270 0.258781 -0.079497 -0.507518 -0.030325 -1.059699
|
|---|
| 1430 | 3C 1dz2 0.000460 0.000454 0.000134 -0.000123 0.000021 0.010439
|
|---|
| 1431 | 3C 1dxz -0.003919 -0.000883 0.007752 -0.003294 -0.000695 -0.006783
|
|---|
| 1432 | 3C 1dyz 0.000356 -0.003762 -0.012519 -0.000581 0.003369 -0.004133
|
|---|
| 1433 | 3C 1dx2y2 -0.010728 0.004585 -0.004005 -0.007929 -0.007780 -0.002370
|
|---|
| 1434 | 3C 1dxy -0.004039 -0.010593 0.002062 -0.006485 0.008018 -0.004890
|
|---|
| 1435 | 4C 1s -0.007875 0.037448 -0.000081 0.069502 0.054320 0.053530
|
|---|
| 1436 | 4C 2s 0.007247 -0.034167 0.000108 -0.101819 -0.079604 -0.153287
|
|---|
| 1437 | 4C 1pz -0.016735 0.060039 -0.277910 0.015521 0.027864 0.018768
|
|---|
| 1438 | 4C 1px -0.044716 0.101679 0.072910 -0.003015 0.088011 0.032869
|
|---|
| 1439 | 4C 1py -0.031251 0.211861 0.043593 0.104708 0.031291 0.064699
|
|---|
| 1440 | 4C 3s 0.198171 -0.946336 0.001293 -1.236805 -0.966358 0.230003
|
|---|
| 1441 | 4C 2pz 0.000965 0.154767 -0.505611 0.066791 0.134510 0.313248
|
|---|
| 1442 | 4C 2px 0.129932 0.297187 0.132412 -0.041336 0.439387 0.547739
|
|---|
| 1443 | 4C 2py -0.209934 0.487272 0.079045 0.495638 0.124014 1.076519
|
|---|
| 1444 | 4C 1dz2 0.000399 0.002063 0.006410 -0.000330 -0.001248 -0.011157
|
|---|
| 1445 | 4C 1dxz 0.003603 -0.000230 0.005484 0.002484 -0.002314 0.005358
|
|---|
| 1446 | 4C 1dyz -0.000496 0.002952 0.012123 -0.002187 -0.001837 0.001214
|
|---|
| 1447 | 4C 1dx2y2 0.010863 -0.004101 0.000296 0.010208 -0.003991 0.003099
|
|---|
| 1448 | 4C 1dxy 0.004478 0.010682 -0.004347 -0.002770 -0.010182 -0.006100
|
|---|
| 1449 | 5C 1s -0.036320 0.011943 0.000046 0.012248 -0.087373 -0.053540
|
|---|
| 1450 | 5C 2s 0.033110 -0.010901 -0.000091 -0.017948 0.128028 0.153273
|
|---|
| 1451 | 5C 1pz -0.058936 0.023376 0.277902 -0.007309 -0.031311 -0.019144
|
|---|
| 1452 | 5C 1px -0.227958 0.073385 -0.072925 0.019984 -0.112347 -0.072561
|
|---|
| 1453 | 5C 1py 0.004989 0.026016 -0.043680 -0.080559 -0.012972 -0.001031
|
|---|
| 1454 | 5C 3s 0.918640 -0.301803 -0.000646 -0.217902 1.554526 -0.229485
|
|---|
| 1455 | 5C 2pz -0.155775 0.018654 0.505569 -0.041064 -0.145335 -0.319352
|
|---|
| 1456 | 5C 2px -0.549506 0.192315 -0.132404 0.094495 -0.515331 -1.206262
|
|---|
| 1457 | 5C 2py -0.075136 -0.202322 -0.079312 -0.420401 -0.066849 -0.017277
|
|---|
| 1458 | 5C 1dz2 -0.002145 -0.000117 -0.006527 0.000587 0.001170 0.011189
|
|---|
| 1459 | 5C 1dxz -0.002656 -0.000744 -0.013238 0.001118 0.002546 -0.003523
|
|---|
| 1460 | 5C 1dyz 0.000974 -0.003629 0.000392 0.003222 -0.001201 -0.004033
|
|---|
| 1461 | 5C 1dx2y2 -0.010562 0.004286 0.003701 -0.002146 0.009907 0.006776
|
|---|
| 1462 | 5C 1dxy -0.004507 -0.010906 0.002289 0.011110 0.002291 0.001242
|
|---|
| 1463 | 6H 1s -0.032648 -0.029203 0.000035 -0.013383 0.005437 0.046218
|
|---|
| 1464 | 6H 2s -0.913680 -0.817349 0.000157 -1.161292 0.469725 1.216103
|
|---|
| 1465 | 6H 1pz -0.000494 0.000569 -0.014296 0.001090 0.002683 -0.000018
|
|---|
| 1466 | 6H 1px -0.000147 0.002651 0.003754 0.003757 0.007173 -0.001647
|
|---|
| 1467 | 6H 1py -0.002852 -0.000818 0.002244 0.000697 0.005140 0.002642
|
|---|
| 1468 | 7H 1s 0.008968 -0.042861 -0.000029 0.011385 0.008865 -0.046243
|
|---|
| 1469 | 7H 2s 0.251320 -1.199856 -0.001311 0.986959 0.770167 -1.216673
|
|---|
| 1470 | 7H 1pz -0.000214 -0.000849 0.014293 0.001227 -0.000937 -0.000786
|
|---|
| 1471 | 7H 1px -0.001876 -0.001803 -0.003755 0.005792 -0.006347 -0.001363
|
|---|
| 1472 | 7H 1py 0.001763 -0.002402 -0.002252 -0.001926 0.004573 -0.002687
|
|---|
| 1473 | 8H 1s 0.041572 -0.013640 0.000078 0.002013 -0.014264 0.046248
|
|---|
| 1474 | 8H 2s 1.164378 -0.382123 0.000111 0.174205 -1.239510 1.217436
|
|---|
| 1475 | 8H 1pz 0.000875 0.000095 -0.014294 0.001442 -0.000193 0.000799
|
|---|
| 1476 | 8H 1px 0.002843 -0.001073 0.003750 -0.000302 -0.001510 0.003010
|
|---|
| 1477 | 8H 1py 0.000829 0.002387 0.002245 0.009720 0.001342 0.000042
|
|---|
| 1478 | 9H 1s 0.032643 0.029208 0.000040 -0.013389 0.005388 -0.046224
|
|---|
| 1479 | 9H 2s 0.913808 0.817232 -0.000296 -1.161147 0.469065 -1.216484
|
|---|
| 1480 | 9H 1pz -0.000486 0.000572 0.014296 -0.001091 -0.002683 -0.000016
|
|---|
| 1481 | 9H 1px -0.000143 0.002654 -0.003754 -0.003759 -0.007172 -0.001642
|
|---|
| 1482 | 9H 1py -0.002850 -0.000815 -0.002243 -0.000699 -0.005139 0.002646
|
|---|
| 1483 | 10H 1s -0.008967 0.042864 -0.000029 0.011380 0.008916 0.046229
|
|---|
| 1484 | 10H 2s -0.251647 1.199710 -0.001340 0.986946 0.771596 1.215834
|
|---|
| 1485 | 10H 1pz -0.000220 -0.000851 -0.014293 -0.001227 0.000937 -0.000787
|
|---|
| 1486 | 10H 1px -0.001875 -0.001805 0.003756 -0.005791 0.006346 -0.001367
|
|---|
| 1487 | 10H 1py 0.001764 -0.002401 0.002252 0.001926 -0.004576 -0.002683
|
|---|
| 1488 | 11H 1s -0.041575 0.013638 0.000073 0.002004 -0.014306 -0.046228
|
|---|
| 1489 | 11H 2s -1.164175 0.382367 0.000544 0.173791 -1.240860 -1.216216
|
|---|
| 1490 | 11H 1pz 0.000882 0.000096 0.014294 -0.001442 0.000194 0.000799
|
|---|
| 1491 | 11H 1px 0.002841 -0.001073 -0.003751 0.000304 0.001513 0.003008
|
|---|
| 1492 | 11H 1py 0.000833 0.002387 -0.002246 -0.009719 -0.001342 0.000044
|
|---|
| 1493 | 30 31 32 33 34 35
|
|---|
| 1494 | 0.30376 0.30378 0.32138 0.32140 0.47104 0.53062
|
|---|
| 1495 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1496 | -------- -------- -------- -------- -------- --------
|
|---|
| 1497 | 0C 1s 0.014200 0.069650 0.048371 0.017613 -0.000008 0.000235
|
|---|
| 1498 | 0C 2s -0.016175 -0.078981 -0.043262 -0.015773 -0.000025 -0.000023
|
|---|
| 1499 | 0C 1pz 0.004290 -0.002365 -0.029527 0.080547 0.095167 -0.406205
|
|---|
| 1500 | 0C 1px -0.015082 -0.138198 -0.102957 0.215309 0.263807 0.106597
|
|---|
| 1501 | 0C 1py 0.052459 0.216103 -0.015370 0.152301 0.164581 0.064169
|
|---|
| 1502 | 0C 3s -0.375765 -1.845973 -1.802553 -0.656067 0.000209 -0.008302
|
|---|
| 1503 | 0C 2pz 0.237797 -0.057122 -0.191808 0.526107 -0.143055 0.292097
|
|---|
| 1504 | 0C 2px 0.501259 -0.926236 -0.622693 1.423440 -0.396225 -0.079978
|
|---|
| 1505 | 0C 2py 0.673128 1.184459 -0.177956 0.966077 -0.247696 -0.040696
|
|---|
| 1506 | 0C 1dz2 -0.000239 -0.000696 0.002946 0.001003 0.000131 -0.000174
|
|---|
| 1507 | 0C 1dxz -0.005533 0.001693 0.010830 -0.000364 0.007445 -0.007832
|
|---|
| 1508 | 0C 1dyz 0.008801 -0.001458 0.004013 0.008124 -0.011546 0.012678
|
|---|
| 1509 | 0C 1dx2y2 -0.030399 0.006525 0.024391 -0.014382 0.040254 0.004045
|
|---|
| 1510 | 0C 1dxy 0.015046 -0.002502 0.030846 0.022609 -0.019783 -0.002115
|
|---|
| 1511 | 1C 1s 0.053170 -0.047184 0.009047 0.050669 0.000013 -0.000212
|
|---|
| 1512 | 1C 2s -0.060359 0.053512 -0.008103 -0.045325 -0.000072 0.000279
|
|---|
| 1513 | 1C 1pz 0.047627 -0.045432 -0.041519 0.018685 -0.049046 -0.406345
|
|---|
| 1514 | 1C 1px 0.076993 -0.086631 -0.245384 0.063236 -0.280505 0.106596
|
|---|
| 1515 | 1C 1py 0.174132 -0.144027 0.145994 0.012796 0.156931 0.063629
|
|---|
| 1516 | 1C 3s -1.408387 1.250925 -0.336848 -1.888159 -0.000702 0.007941
|
|---|
| 1517 | 1C 2pz 0.203439 -0.348504 -0.275226 0.097380 0.073822 0.290654
|
|---|
| 1518 | 1C 2px 0.024733 -0.983554 -1.609440 0.369540 0.421835 -0.079479
|
|---|
| 1519 | 1C 2py 1.251562 -0.571881 0.938222 0.000753 -0.235336 -0.051158
|
|---|
| 1520 | 1C 1dz2 -0.002182 -0.001238 -0.001907 -0.001238 0.003081 0.006495
|
|---|
| 1521 | 1C 1dxz -0.006498 -0.007923 -0.006928 0.002114 0.013271 0.005535
|
|---|
| 1522 | 1C 1dyz -0.000205 -0.000242 -0.002388 -0.012112 0.000416 0.012268
|
|---|
| 1523 | 1C 1dx2y2 -0.018830 -0.021805 -0.015952 0.025879 0.037294 0.000306
|
|---|
| 1524 | 1C 1dxy -0.013256 -0.013990 -0.019287 -0.031093 0.024995 -0.004415
|
|---|
| 1525 | 2C 1s -0.067412 -0.022523 -0.039435 0.033091 -0.000006 0.000233
|
|---|
| 1526 | 2C 2s 0.076429 0.025545 0.035281 -0.029609 -0.000064 -0.000229
|
|---|
| 1527 | 2C 1pz -0.062783 -0.023335 0.018159 0.039054 -0.046213 -0.406198
|
|---|
| 1528 | 2C 1px -0.240327 -0.079317 -0.042562 0.015842 0.016815 0.106938
|
|---|
| 1529 | 2C 1py 0.001386 -0.016126 0.185887 0.222023 -0.321374 0.064064
|
|---|
| 1530 | 2C 3s 1.786103 0.597173 1.468962 -1.233166 0.000532 -0.008083
|
|---|
| 1531 | 2C 2pz -0.333157 -0.236125 0.137528 0.238972 0.069423 0.293762
|
|---|
| 1532 | 2C 2px -1.412729 -0.425900 -0.205162 0.042295 -0.025634 -0.070728
|
|---|
| 1533 | 2C 2py 0.239698 -0.789116 1.215169 1.448010 0.483632 -0.045955
|
|---|
| 1534 | 2C 1dz2 0.001498 -0.001908 0.002362 0.000107 0.002957 0.006572
|
|---|
| 1535 | 2C 1dxz 0.001233 -0.004321 0.010337 -0.004563 0.005825 0.013414
|
|---|
| 1536 | 2C 1dyz 0.002607 -0.008873 -0.000308 0.008739 0.011963 -0.000399
|
|---|
| 1537 | 2C 1dx2y2 -0.000024 0.002444 0.030171 -0.027471 -0.002965 -0.003722
|
|---|
| 1538 | 2C 1dxy 0.011029 -0.032766 0.017753 0.016806 0.044792 -0.002331
|
|---|
| 1539 | 3C 1s 0.014280 0.069638 -0.048408 -0.017498 0.000004 -0.000237
|
|---|
| 1540 | 3C 2s -0.016267 -0.078967 0.043298 0.015657 -0.000137 0.000026
|
|---|
| 1541 | 3C 1pz -0.004311 0.002248 -0.029540 0.080554 0.095164 -0.406201
|
|---|
| 1542 | 3C 1px 0.015027 0.137812 -0.102988 0.215511 0.263784 0.106619
|
|---|
| 1543 | 3C 1py -0.052527 -0.216341 -0.015250 0.152000 0.164625 0.064142
|
|---|
| 1544 | 3C 3s -0.378346 -1.845547 1.803666 0.652598 -0.000092 0.008328
|
|---|
| 1545 | 3C 2pz -0.237917 0.056365 -0.192153 0.526032 -0.143026 0.292091
|
|---|
| 1546 | 3C 2px -0.501576 0.924037 -0.624024 1.424530 -0.396167 -0.080012
|
|---|
| 1547 | 3C 2py -0.673367 -1.185826 -0.177833 0.963771 -0.247621 -0.040653
|
|---|
| 1548 | 3C 1dz2 -0.000233 -0.000698 -0.002944 -0.001006 -0.000120 0.000179
|
|---|
| 1549 | 3C 1dxz -0.005521 0.001683 -0.010836 0.000364 -0.007454 0.007839
|
|---|
| 1550 | 3C 1dyz 0.008813 -0.001446 -0.004003 -0.008121 0.011541 -0.012672
|
|---|
| 1551 | 3C 1dx2y2 -0.030379 0.006483 -0.024428 0.014369 -0.040261 -0.004047
|
|---|
| 1552 | 3C 1dxy 0.015101 -0.002493 -0.030826 -0.022606 0.019775 0.002115
|
|---|
| 1553 | 4C 1s 0.053210 -0.047118 -0.008944 -0.050701 -0.000008 0.000213
|
|---|
| 1554 | 4C 2s -0.060399 0.053446 0.007993 0.045360 -0.000074 -0.000280
|
|---|
| 1555 | 4C 1pz -0.047588 0.045370 -0.041582 0.018708 -0.049076 -0.406356
|
|---|
| 1556 | 4C 1px -0.076742 0.086331 -0.245515 0.063291 -0.280555 0.106591
|
|---|
| 1557 | 4C 1py -0.174302 0.144139 0.145711 0.012872 0.156850 0.063636
|
|---|
| 1558 | 4C 3s -1.409878 1.248814 0.333707 1.889148 0.000779 -0.007945
|
|---|
| 1559 | 4C 2pz -0.203186 0.348195 -0.275707 0.097769 0.073853 0.290670
|
|---|
| 1560 | 4C 2px -0.023166 0.982043 -1.610116 0.371166 0.421931 -0.079465
|
|---|
| 1561 | 4C 2py -1.252527 0.572568 0.936194 0.000591 -0.235326 -0.051175
|
|---|
| 1562 | 4C 1dz2 -0.002185 -0.001240 0.001909 0.001234 -0.003079 -0.006498
|
|---|
| 1563 | 4C 1dxz -0.006504 -0.007914 0.006923 -0.002130 -0.013270 -0.005544
|
|---|
| 1564 | 4C 1dyz -0.000215 -0.000256 0.002385 0.012113 -0.000414 -0.012265
|
|---|
| 1565 | 4C 1dx2y2 -0.018828 -0.021759 0.015947 -0.025924 -0.037293 -0.000307
|
|---|
| 1566 | 4C 1dxy -0.013301 -0.014024 0.019280 0.031066 -0.024983 0.004414
|
|---|
| 1567 | 5C 1s -0.067429 -0.022444 0.039371 -0.033174 0.000008 -0.000231
|
|---|
| 1568 | 5C 2s 0.076445 0.025463 -0.035214 0.029698 -0.000085 0.000229
|
|---|
| 1569 | 5C 1pz 0.062751 0.023298 0.018189 0.039126 -0.046233 -0.406202
|
|---|
| 1570 | 5C 1px 0.240350 0.079280 -0.042356 0.016088 0.016760 0.106974
|
|---|
| 1571 | 5C 1py -0.001768 0.015910 0.185879 0.222019 -0.321402 0.064060
|
|---|
| 1572 | 5C 3s 1.786900 0.594614 -1.466990 1.235733 -0.000446 0.008061
|
|---|
| 1573 | 5C 2pz 0.332881 0.235955 0.137701 0.239578 0.069416 0.293764
|
|---|
| 1574 | 5C 2px 1.412862 0.425821 -0.203745 0.043971 -0.025587 -0.070781
|
|---|
| 1575 | 5C 2py -0.241945 0.788149 1.214063 1.449031 0.483497 -0.045951
|
|---|
| 1576 | 5C 1dz2 0.001500 -0.001909 -0.002361 -0.000110 -0.002951 -0.006575
|
|---|
| 1577 | 5C 1dxz 0.001244 -0.004334 -0.010333 0.004561 -0.005824 -0.013415
|
|---|
| 1578 | 5C 1dyz 0.002613 -0.008860 0.000318 -0.008750 -0.011964 0.000391
|
|---|
| 1579 | 5C 1dx2y2 -0.000008 0.002380 -0.030174 0.027476 0.002974 0.003722
|
|---|
| 1580 | 5C 1dxy 0.011059 -0.032759 -0.017716 -0.016843 -0.044780 0.002331
|
|---|
| 1581 | 6H 1s -0.003691 -0.018661 -0.130235 -0.047260 -0.000057 0.000361
|
|---|
| 1582 | 6H 2s -0.195162 -0.951936 0.160128 0.057165 0.000261 -0.002411
|
|---|
| 1583 | 6H 1pz 0.006150 -0.001251 -0.001649 0.004680 -0.008347 -0.002589
|
|---|
| 1584 | 6H 1px 0.017218 -0.002516 -0.000506 0.014439 -0.023117 0.000671
|
|---|
| 1585 | 6H 1py 0.010301 -0.003754 -0.009622 0.005627 -0.014427 0.000435
|
|---|
| 1586 | 7H 1s -0.014177 0.012694 -0.024259 -0.136398 0.000009 -0.000237
|
|---|
| 1587 | 7H 2s -0.727282 0.644415 0.029133 0.167547 -0.000318 0.002379
|
|---|
| 1588 | 7H 1pz -0.002497 -0.002103 -0.002885 -0.001631 0.004297 -0.002598
|
|---|
| 1589 | 7H 1px -0.012871 -0.013285 -0.015039 -0.001088 0.024592 0.000669
|
|---|
| 1590 | 7H 1py 0.005634 0.008827 0.006782 -0.008559 -0.013754 0.000390
|
|---|
| 1591 | 8H 1s 0.018036 0.006106 0.106048 -0.089125 0.000023 0.000334
|
|---|
| 1592 | 8H 2s 0.921855 0.307325 -0.129594 0.109721 0.000050 -0.002415
|
|---|
| 1593 | 8H 1pz 0.001416 -0.002736 0.003198 0.000455 0.004049 -0.002587
|
|---|
| 1594 | 8H 1px 0.001383 0.001634 0.005652 -0.005891 -0.001471 0.000707
|
|---|
| 1595 | 8H 1py 0.006713 -0.020082 0.010872 0.012728 0.028176 0.000406
|
|---|
| 1596 | 9H 1s -0.003922 -0.018619 0.130224 0.047279 -0.000014 -0.000371
|
|---|
| 1597 | 9H 2s -0.194523 -0.952046 -0.159589 -0.058813 -0.000084 0.002410
|
|---|
| 1598 | 9H 1pz -0.006152 0.001242 -0.001660 0.004677 -0.008347 -0.002589
|
|---|
| 1599 | 9H 1px -0.017226 0.002496 -0.000534 0.014428 -0.023115 0.000670
|
|---|
| 1600 | 9H 1py -0.010295 0.003740 -0.009641 0.005624 -0.014431 0.000435
|
|---|
| 1601 | 10H 1s -0.014308 0.012521 0.024210 0.136417 0.000001 0.000237
|
|---|
| 1602 | 10H 2s -0.727114 0.644659 -0.030386 -0.167167 0.000243 -0.002380
|
|---|
| 1603 | 10H 1pz 0.002501 0.002102 -0.002883 -0.001626 0.004298 -0.002597
|
|---|
| 1604 | 10H 1px 0.012889 0.013278 -0.015033 -0.001058 0.024594 0.000669
|
|---|
| 1605 | 10H 1py -0.005635 -0.008812 0.006782 -0.008577 -0.013751 0.000389
|
|---|
| 1606 | 11H 1s 0.018109 0.005889 -0.106037 0.089154 -0.000034 -0.000325
|
|---|
| 1607 | 11H 2s 0.921749 0.307716 0.130440 -0.108643 -0.000061 0.002417
|
|---|
| 1608 | 11H 1pz -0.001421 0.002737 0.003193 0.000458 0.004049 -0.002587
|
|---|
| 1609 | 11H 1px -0.001386 -0.001622 0.005651 -0.005895 -0.001470 0.000706
|
|---|
| 1610 | 11H 1py -0.006734 0.020075 0.010844 0.012754 0.028175 0.000406
|
|---|
| 1611 | 36 37 38 39 40 41
|
|---|
| 1612 | 0.55075 0.55533 0.56399 0.60244 0.60494 0.60496
|
|---|
| 1613 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1614 | -------- -------- -------- -------- -------- --------
|
|---|
| 1615 | 0C 1s -0.109049 -0.006466 -0.000078 0.003259 -0.000402 -0.000411
|
|---|
| 1616 | 0C 2s 0.106648 0.313584 0.000226 0.499102 -0.000859 -0.003731
|
|---|
| 1617 | 0C 1pz 0.000065 0.000833 -0.089605 -0.004262 0.016689 -0.578578
|
|---|
| 1618 | 0C 1px 0.094701 0.125401 -0.248180 0.018028 -0.007103 0.154194
|
|---|
| 1619 | 0C 1py -0.151527 -0.201821 -0.155051 -0.025155 -0.005938 0.091009
|
|---|
| 1620 | 0C 3s 3.738974 -0.203755 0.003242 -0.509571 -0.000294 0.002189
|
|---|
| 1621 | 0C 2pz 0.015861 -0.000223 -0.921231 0.005083 -0.016453 0.575525
|
|---|
| 1622 | 0C 2px 1.513207 -0.111013 -2.550817 0.053365 0.007708 -0.153961
|
|---|
| 1623 | 0C 2py -2.431368 0.182233 -1.593548 -0.089477 0.005597 -0.090522
|
|---|
| 1624 | 0C 1dz2 0.019563 -0.003620 0.000064 -0.061308 0.016460 0.001035
|
|---|
| 1625 | 0C 1dxz -0.005780 0.022281 0.002943 0.020226 0.023383 -0.023997
|
|---|
| 1626 | 0C 1dyz -0.003243 0.014264 -0.004510 0.012144 0.012933 0.039323
|
|---|
| 1627 | 0C 1dx2y2 0.006365 0.031754 0.015787 -0.016286 -0.004431 0.012431
|
|---|
| 1628 | 0C 1dxy 0.012825 0.064647 -0.007721 -0.032936 -0.008035 -0.006590
|
|---|
| 1629 | 1C 1s 0.109039 -0.006530 0.000057 0.003300 -0.000220 0.000347
|
|---|
| 1630 | 1C 2s -0.106416 0.313638 0.000118 0.499061 -0.000967 -0.004432
|
|---|
| 1631 | 1C 1pz 0.043860 -0.059716 -0.046143 -0.008684 0.510947 -0.273309
|
|---|
| 1632 | 1C 1px 0.078740 -0.103836 -0.263978 -0.013513 -0.130306 0.074498
|
|---|
| 1633 | 1C 1py 0.154085 -0.205311 0.147632 -0.026205 -0.083310 0.043443
|
|---|
| 1634 | 1C 3s -3.738437 -0.201332 -0.003033 -0.509152 0.000601 0.005656
|
|---|
| 1635 | 1C 2pz 0.720362 0.053426 -0.473728 -0.025258 -0.508445 0.272256
|
|---|
| 1636 | 1C 2px 1.257853 0.093646 -2.713007 -0.045542 0.128962 -0.073584
|
|---|
| 1637 | 1C 2py 2.469832 0.181893 1.519507 -0.090262 0.083180 -0.041108
|
|---|
| 1638 | 1C 1dz2 -0.018108 -0.011899 -0.001214 -0.057702 -0.013392 0.016702
|
|---|
| 1639 | 1C 1dxz 0.008637 0.005962 -0.005215 0.027736 -0.003086 0.030788
|
|---|
| 1640 | 1C 1dyz 0.009181 -0.019343 -0.000159 0.026360 -0.041012 0.003882
|
|---|
| 1641 | 1C 1dx2y2 -0.007787 0.040103 -0.014587 -0.020048 -0.005135 -0.007580
|
|---|
| 1642 | 1C 1dxy 0.009121 -0.061175 -0.009818 0.021861 0.011993 -0.006965
|
|---|
| 1643 | 2C 1s -0.109030 -0.006417 -0.000059 0.003171 0.000587 0.000014
|
|---|
| 1644 | 2C 2s 0.106609 0.313567 0.000263 0.499182 -0.001661 -0.004195
|
|---|
| 1645 | 2C 1pz -0.046388 -0.060908 0.043361 -0.004191 0.493316 0.305618
|
|---|
| 1646 | 2C 1px -0.172530 -0.229440 -0.015980 -0.030988 -0.127119 -0.079600
|
|---|
| 1647 | 2C 1py -0.002455 -0.003380 0.302365 -0.000886 -0.076557 -0.044181
|
|---|
| 1648 | 2C 3s 3.737847 -0.203129 0.002105 -0.509098 0.003207 0.004268
|
|---|
| 1649 | 2C 2pz -0.732907 0.054330 0.446576 -0.030500 -0.490312 -0.303710
|
|---|
| 1650 | 2C 2px -2.767499 0.205981 -0.163690 -0.100479 0.128268 0.080235
|
|---|
| 1651 | 2C 2py -0.040845 0.001482 3.109804 -0.001338 0.076149 0.043646
|
|---|
| 1652 | 2C 1dz2 0.018072 -0.012322 0.001145 -0.057701 -0.013892 -0.016861
|
|---|
| 1653 | 2C 1dxz -0.012223 -0.014944 0.002280 0.036253 -0.036523 -0.019698
|
|---|
| 1654 | 2C 1dyz -0.003509 0.013080 0.004671 0.012140 0.017158 -0.025067
|
|---|
| 1655 | 2C 1dx2y2 -0.011937 -0.073033 -0.001206 0.029310 0.012229 0.001375
|
|---|
| 1656 | 2C 1dxy 0.000527 -0.005579 0.017554 -0.002193 0.001931 0.010612
|
|---|
| 1657 | 3C 1s 0.109040 -0.006542 0.000061 0.003260 -0.000413 -0.000440
|
|---|
| 1658 | 3C 2s -0.106436 0.313655 0.000182 0.499101 -0.000814 -0.003728
|
|---|
| 1659 | 3C 1pz 0.000126 -0.000805 0.089583 0.004236 -0.016708 0.578586
|
|---|
| 1660 | 3C 1px 0.094270 -0.125426 0.248210 -0.017945 0.007124 -0.154240
|
|---|
| 1661 | 3C 1py -0.151590 0.201950 0.154929 0.025204 0.005987 -0.090878
|
|---|
| 1662 | 3C 3s -3.739048 -0.201155 -0.002107 -0.509556 -0.000054 0.002907
|
|---|
| 1663 | 3C 2pz 0.014939 0.000237 0.921238 -0.005133 0.016516 -0.575533
|
|---|
| 1664 | 3C 2px 1.511092 0.110017 2.552693 -0.053621 -0.007862 0.153706
|
|---|
| 1665 | 3C 2py -2.432813 -0.180477 1.590513 0.089296 -0.005444 0.090871
|
|---|
| 1666 | 3C 1dz2 -0.019560 -0.003606 0.000021 -0.061309 0.016461 0.001050
|
|---|
| 1667 | 3C 1dxz 0.005787 0.022271 0.002959 0.020229 0.023388 -0.024009
|
|---|
| 1668 | 3C 1dyz 0.003269 0.014267 -0.004500 0.012143 0.012927 0.039315
|
|---|
| 1669 | 3C 1dx2y2 -0.006354 0.031747 0.015778 -0.016297 -0.004427 0.012433
|
|---|
| 1670 | 3C 1dxy -0.012775 0.064664 -0.007740 -0.032934 -0.008031 -0.006588
|
|---|
| 1671 | 4C 1s -0.109049 -0.006453 -0.000059 0.003300 -0.000209 0.000375
|
|---|
| 1672 | 4C 2s 0.106627 0.313589 0.000280 0.499052 -0.001011 -0.004529
|
|---|
| 1673 | 4C 1pz 0.043862 0.059673 0.046207 0.008682 -0.510917 0.273325
|
|---|
| 1674 | 4C 1px 0.078455 0.103709 0.264121 0.013443 0.130320 -0.074558
|
|---|
| 1675 | 4C 1py 0.154425 0.205247 -0.147528 0.026240 0.083259 -0.043514
|
|---|
| 1676 | 4C 3s 3.738632 -0.203892 0.001671 -0.509233 0.000360 0.005035
|
|---|
| 1677 | 4C 2pz 0.719890 -0.053903 0.474599 0.025241 0.508340 -0.272465
|
|---|
| 1678 | 4C 2px 1.255353 -0.094363 2.714667 0.045523 -0.129074 0.073384
|
|---|
| 1679 | 4C 2py 2.471243 -0.183721 -1.516717 0.090280 -0.083339 0.040670
|
|---|
| 1680 | 4C 1dz2 0.018106 -0.011917 -0.001207 -0.057700 -0.013393 0.016700
|
|---|
| 1681 | 4C 1dxz -0.008618 0.005970 -0.005218 0.027725 -0.003089 0.030797
|
|---|
| 1682 | 4C 1dyz -0.009198 -0.019336 -0.000165 0.026360 -0.041007 0.003890
|
|---|
| 1683 | 4C 1dx2y2 0.007833 0.040084 -0.014581 -0.020053 -0.005139 -0.007584
|
|---|
| 1684 | 4C 1dxy -0.009153 -0.061171 -0.009828 0.021851 0.011994 -0.006959
|
|---|
| 1685 | 5C 1s 0.109034 -0.006493 0.000063 0.003175 0.000575 -0.000016
|
|---|
| 1686 | 5C 2s -0.106404 0.313677 0.000139 0.499161 -0.001699 -0.004156
|
|---|
| 1687 | 5C 1pz -0.046443 0.060917 -0.043415 0.004218 -0.493262 -0.305615
|
|---|
| 1688 | 5C 1px -0.172362 0.229572 0.015837 0.030968 0.127182 0.079711
|
|---|
| 1689 | 5C 1py -0.002060 0.003302 -0.302459 0.000804 0.076553 0.044231
|
|---|
| 1690 | 5C 3s -3.738403 -0.200397 -0.002710 -0.509294 0.003531 0.004937
|
|---|
| 1691 | 5C 2pz -0.732479 -0.053794 -0.447474 0.030467 0.490296 0.303899
|
|---|
| 1692 | 5C 2px -2.767962 -0.204027 0.160418 0.100437 -0.128121 -0.079791
|
|---|
| 1693 | 5C 2py -0.038009 -0.001332 -3.110140 0.001408 -0.076142 -0.043685
|
|---|
| 1694 | 5C 1dz2 -0.018090 -0.012316 0.001129 -0.057696 -0.013881 -0.016851
|
|---|
| 1695 | 5C 1dxz 0.012201 -0.014952 0.002292 0.036253 -0.036524 -0.019711
|
|---|
| 1696 | 5C 1dyz 0.003508 0.013076 0.004677 0.012132 0.017151 -0.025076
|
|---|
| 1697 | 5C 1dx2y2 0.011887 -0.073035 -0.001193 0.029301 0.012232 0.001372
|
|---|
| 1698 | 5C 1dxy -0.000549 -0.005591 0.017559 -0.002204 0.001932 0.010611
|
|---|
| 1699 | 6H 1s -0.158836 -0.219352 -0.000182 0.300753 -0.002337 -0.003845
|
|---|
| 1700 | 6H 2s 1.184920 0.184949 0.000903 0.006326 0.000534 0.000364
|
|---|
| 1701 | 6H 1pz 0.000068 0.000011 -0.006081 0.000011 -0.000199 0.007435
|
|---|
| 1702 | 6H 1px 0.007243 0.000945 -0.016839 -0.005022 0.000177 -0.001927
|
|---|
| 1703 | 6H 1py -0.011616 -0.001478 -0.010515 0.008027 0.000023 -0.001297
|
|---|
| 1704 | 7H 1s 0.158682 -0.219474 -0.000104 0.300957 -0.001603 -0.000891
|
|---|
| 1705 | 7H 2s -1.184731 0.185748 -0.000573 0.006181 0.000183 -0.000678
|
|---|
| 1706 | 7H 1pz 0.003442 -0.000434 -0.003129 0.002392 -0.006593 0.003509
|
|---|
| 1707 | 7H 1px 0.006015 -0.000770 -0.017912 0.004159 0.001603 -0.000977
|
|---|
| 1708 | 7H 1py 0.011804 -0.001525 0.010020 0.008171 0.001051 -0.000547
|
|---|
| 1709 | 8H 1s -0.158775 -0.219182 -0.000124 0.300498 0.001492 -0.002196
|
|---|
| 1710 | 8H 2s 1.184551 0.185108 0.000698 0.006854 -0.000736 -0.000160
|
|---|
| 1711 | 8H 1pz -0.003527 -0.000458 0.002948 0.002379 -0.006327 -0.003954
|
|---|
| 1712 | 8H 1px -0.013221 -0.001692 -0.001075 0.009147 0.001705 0.000954
|
|---|
| 1713 | 8H 1py -0.000197 -0.000025 0.020521 0.000127 0.000982 0.000517
|
|---|
| 1714 | 9H 1s 0.158666 -0.219475 0.000128 0.300767 -0.002349 -0.003923
|
|---|
| 1715 | 9H 2s -1.184772 0.185792 -0.000641 0.006306 0.000653 0.000614
|
|---|
| 1716 | 9H 1pz 0.000055 -0.000009 0.006080 -0.000016 0.000199 -0.007435
|
|---|
| 1717 | 9H 1px 0.007224 -0.000948 0.016851 0.005012 -0.000178 0.001926
|
|---|
| 1718 | 9H 1py -0.011625 0.001488 0.010495 -0.008035 -0.000023 0.001298
|
|---|
| 1719 | 10H 1s -0.158849 -0.219331 -0.000244 0.300923 -0.001590 -0.000849
|
|---|
| 1720 | 10H 2s 1.184890 0.184902 0.000763 0.006208 0.000064 -0.000967
|
|---|
| 1721 | 10H 1pz 0.003438 0.000431 0.003133 -0.002390 0.006591 -0.003512
|
|---|
| 1722 | 10H 1px 0.005996 0.000769 0.017919 -0.004152 -0.001603 0.000977
|
|---|
| 1723 | 10H 1py 0.011817 0.001512 -0.010009 -0.008172 -0.001052 0.000545
|
|---|
| 1724 | 11H 1s 0.158634 -0.219259 0.000071 0.300459 0.001446 -0.002263
|
|---|
| 1725 | 11H 2s -1.184424 0.185933 -0.000697 0.006869 -0.000650 0.000111
|
|---|
| 1726 | 11H 1pz -0.003519 0.000459 -0.002953 -0.002376 0.006327 0.003957
|
|---|
| 1727 | 11H 1px -0.013223 0.001699 0.001059 -0.009144 -0.001705 -0.000953
|
|---|
| 1728 | 11H 1py -0.000173 0.000028 -0.020526 -0.000119 -0.000982 -0.000518
|
|---|
| 1729 | 42 43 44 45 46 47
|
|---|
| 1730 | 0.60649 0.60651 0.63564 0.63566 0.67028 0.67032
|
|---|
| 1731 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1732 | -------- -------- -------- -------- -------- --------
|
|---|
| 1733 | 0C 1s -0.009034 -0.062652 0.022657 -0.023736 0.000011 0.000033
|
|---|
| 1734 | 0C 2s 0.009062 0.059315 0.319453 -0.335372 0.000197 -0.000026
|
|---|
| 1735 | 0C 1pz -0.154777 0.027312 0.102425 0.096875 -0.602532 0.011329
|
|---|
| 1736 | 0C 1px -0.408770 0.174086 0.294774 0.257782 0.158139 -0.003264
|
|---|
| 1737 | 0C 1py -0.291543 -0.144528 0.158658 0.187583 0.094681 -0.001808
|
|---|
| 1738 | 0C 3s -0.032232 -0.221959 -0.101609 0.106981 0.000006 0.000256
|
|---|
| 1739 | 0C 2pz 0.177025 -0.029758 -0.144525 -0.136778 0.987389 -0.018539
|
|---|
| 1740 | 0C 2px 0.484340 -0.084617 -0.411241 -0.368965 -0.258998 0.005399
|
|---|
| 1741 | 0C 2py 0.306843 -0.020030 -0.232418 -0.256212 -0.155461 0.003059
|
|---|
| 1742 | 0C 1dz2 0.010050 0.070785 -0.064183 0.067219 -0.000400 -0.013135
|
|---|
| 1743 | 0C 1dxz -0.003314 -0.042311 0.028229 -0.035046 -0.007702 -0.018796
|
|---|
| 1744 | 0C 1dyz -0.008291 -0.025116 0.022736 -0.015438 0.011628 -0.012086
|
|---|
| 1745 | 0C 1dx2y2 0.014704 -0.012046 -0.016797 -0.011734 0.003863 0.003374
|
|---|
| 1746 | 0C 1dxy -0.010853 -0.018893 0.003375 0.010947 -0.001843 0.006743
|
|---|
| 1747 | 1C 1s -0.049706 0.039192 0.031885 0.007692 -0.000009 -0.000038
|
|---|
| 1748 | 1C 2s 0.047666 -0.037069 0.450136 0.109065 -0.000171 -0.000078
|
|---|
| 1749 | 1C 1pz 0.001744 0.095787 -0.024806 0.068634 0.291233 -0.527512
|
|---|
| 1750 | 1C 1px 0.209326 0.418521 -0.111459 0.401208 -0.076735 0.138407
|
|---|
| 1751 | 1C 1py -0.304485 -0.084856 0.028751 -0.232647 -0.045779 0.083020
|
|---|
| 1752 | 1C 3s -0.176834 0.138844 -0.142512 -0.035503 -0.000082 -0.000493
|
|---|
| 1753 | 1C 2pz -0.046056 -0.075484 0.031476 -0.097637 -0.477202 0.864465
|
|---|
| 1754 | 1C 2px -0.314566 -0.419224 0.150594 -0.567470 0.125881 -0.226818
|
|---|
| 1755 | 1C 2py 0.198778 0.214680 -0.052371 0.325714 0.075281 -0.136080
|
|---|
| 1756 | 1C 1dz2 0.059665 -0.045445 -0.090890 -0.020349 0.003006 0.008651
|
|---|
| 1757 | 1C 1dxz -0.024735 0.026216 0.041667 0.016955 0.016077 0.014787
|
|---|
| 1758 | 1C 1dyz -0.009256 0.008015 0.025362 0.006333 -0.016995 0.003712
|
|---|
| 1759 | 1C 1dx2y2 -0.000970 0.019959 -0.007224 0.017539 -0.006985 -0.003504
|
|---|
| 1760 | 1C 1dxy 0.029355 -0.010318 -0.011024 0.010302 0.001784 -0.003740
|
|---|
| 1761 | 2C 1s 0.058789 0.023496 0.009234 0.031475 -0.000026 -0.000005
|
|---|
| 1762 | 2C 2s -0.055572 -0.022160 0.130701 0.444346 -0.000253 -0.000336
|
|---|
| 1763 | 2C 1pz 0.020500 0.085939 0.063750 -0.026618 0.311107 0.516122
|
|---|
| 1764 | 2C 1px 0.206036 0.053708 -0.032542 -0.021934 -0.081605 -0.135175
|
|---|
| 1765 | 2C 1py -0.190846 0.488526 0.457254 -0.135340 -0.048972 -0.081325
|
|---|
| 1766 | 2C 3s 0.208029 0.083204 -0.041540 -0.140319 0.000256 0.000226
|
|---|
| 1767 | 2C 2pz 0.028254 -0.078022 -0.090959 0.033896 -0.509912 -0.845797
|
|---|
| 1768 | 2C 2px -0.038362 0.017702 0.041970 0.017111 0.133605 0.221483
|
|---|
| 1769 | 2C 2py 0.220555 -0.557095 -0.645039 0.190587 0.080211 0.133367
|
|---|
| 1770 | 2C 1dz2 -0.070087 -0.026570 -0.024829 -0.089806 0.002317 -0.008539
|
|---|
| 1771 | 2C 1dxz 0.025021 0.012748 0.015201 0.041376 -0.008476 -0.009581
|
|---|
| 1772 | 2C 1dyz 0.021462 0.013950 0.013348 0.024071 0.021535 -0.012580
|
|---|
| 1773 | 2C 1dx2y2 -0.029017 -0.012927 -0.002901 -0.004642 0.005535 0.000721
|
|---|
| 1774 | 2C 1dxy -0.013626 0.013939 0.019637 -0.013181 -0.004447 0.005208
|
|---|
| 1775 | 3C 1s -0.009064 -0.062651 -0.022608 0.023784 -0.000016 -0.000031
|
|---|
| 1776 | 3C 2s 0.008568 0.059412 -0.319499 0.335324 -0.000219 0.000016
|
|---|
| 1777 | 3C 1pz 0.154787 -0.027146 0.102291 0.096969 -0.602539 0.011379
|
|---|
| 1778 | 3C 1px 0.408787 -0.173715 0.294571 0.258179 0.158141 -0.003302
|
|---|
| 1779 | 3C 1py 0.291639 0.144764 0.158401 0.187698 0.094635 -0.001818
|
|---|
| 1780 | 3C 3s -0.032572 -0.221871 0.101657 -0.106863 0.000058 -0.000250
|
|---|
| 1781 | 3C 2pz -0.177042 0.029461 -0.144154 -0.137004 0.987385 -0.018579
|
|---|
| 1782 | 3C 2px -0.484287 0.083840 -0.410303 -0.369673 -0.259064 0.005505
|
|---|
| 1783 | 3C 2py -0.307131 0.019637 -0.231909 -0.256682 -0.155361 0.003049
|
|---|
| 1784 | 3C 1dz2 0.010147 0.070771 0.064129 -0.067274 0.000406 0.013135
|
|---|
| 1785 | 3C 1dxz -0.003360 -0.042303 -0.028197 0.035083 0.007696 0.018798
|
|---|
| 1786 | 3C 1dyz -0.008317 -0.025110 -0.022711 0.015452 -0.011633 0.012084
|
|---|
| 1787 | 3C 1dx2y2 0.014707 -0.012028 0.016797 0.011758 -0.003857 -0.003370
|
|---|
| 1788 | 3C 1dxy -0.010852 -0.018903 -0.003348 -0.010929 0.001852 -0.006742
|
|---|
| 1789 | 4C 1s -0.049722 0.039173 -0.031871 -0.007758 0.000012 0.000040
|
|---|
| 1790 | 4C 2s 0.047362 -0.037389 -0.450151 -0.109015 0.000137 0.000069
|
|---|
| 1791 | 4C 1pz -0.001834 -0.095757 -0.024759 0.068789 0.291283 -0.527472
|
|---|
| 1792 | 4C 1px -0.209709 -0.418214 -0.110949 0.401347 -0.076757 0.138432
|
|---|
| 1793 | 4C 1py 0.304645 0.084670 0.028419 -0.232495 -0.045759 0.083012
|
|---|
| 1794 | 4C 3s -0.176676 0.138652 0.142727 0.035185 0.000100 0.000486
|
|---|
| 1795 | 4C 2pz 0.046246 0.075389 0.031552 -0.097836 -0.477292 0.864408
|
|---|
| 1796 | 4C 2px 0.315389 0.418602 0.150690 -0.567862 0.125831 -0.226847
|
|---|
| 1797 | 4C 2py -0.199049 -0.214416 -0.052316 0.325802 0.075189 -0.136140
|
|---|
| 1798 | 4C 1dz2 0.059715 -0.045384 0.090865 0.020439 -0.003005 -0.008648
|
|---|
| 1799 | 4C 1dxz -0.024754 0.026186 -0.041663 -0.017000 -0.016083 -0.014781
|
|---|
| 1800 | 4C 1dyz -0.009266 0.007999 -0.025359 -0.006348 0.016995 -0.003715
|
|---|
| 1801 | 4C 1dx2y2 -0.000956 0.019950 0.007216 -0.017553 0.006988 0.003506
|
|---|
| 1802 | 4C 1dxy 0.029373 -0.010312 0.010999 -0.010272 -0.001789 0.003740
|
|---|
| 1803 | 5C 1s 0.058798 0.023466 -0.009298 -0.031458 0.000025 -0.000000
|
|---|
| 1804 | 5C 2s -0.055345 -0.022564 -0.130647 -0.444368 0.000226 0.000336
|
|---|
| 1805 | 5C 1pz -0.020392 -0.085906 0.063858 -0.026544 0.311154 0.516079
|
|---|
| 1806 | 5C 1px -0.206023 -0.053712 -0.032359 -0.022022 -0.081624 -0.135203
|
|---|
| 1807 | 5C 1py 0.191314 -0.488320 0.457302 -0.134747 -0.049004 -0.081322
|
|---|
| 1808 | 5C 3s 0.207856 0.083167 0.041304 0.140562 -0.000228 -0.000187
|
|---|
| 1809 | 5C 2pz -0.028462 0.077975 -0.091142 0.033878 -0.509971 -0.845732
|
|---|
| 1810 | 5C 2px 0.038258 -0.017652 0.041937 0.017231 0.133601 0.221607
|
|---|
| 1811 | 5C 2py -0.221502 0.556714 -0.645750 0.190286 0.080293 0.133325
|
|---|
| 1812 | 5C 1dz2 -0.070118 -0.026489 0.024913 0.089776 -0.002312 0.008543
|
|---|
| 1813 | 5C 1dxz 0.025037 0.012714 -0.015234 -0.041372 0.008471 0.009578
|
|---|
| 1814 | 5C 1dyz 0.021467 0.013929 -0.013374 -0.024067 -0.021543 0.012574
|
|---|
| 1815 | 5C 1dx2y2 -0.029024 -0.012918 0.002934 0.004625 -0.005542 -0.000726
|
|---|
| 1816 | 5C 1dxy -0.013650 0.013945 -0.019630 0.013159 0.004443 -0.005207
|
|---|
| 1817 | 6H 1s -0.034241 -0.241355 0.219484 -0.230281 0.000094 0.000137
|
|---|
| 1818 | 6H 2s 0.013689 0.097049 -0.023179 0.024629 0.000223 -0.000144
|
|---|
| 1819 | 6H 1pz 0.003791 -0.000554 0.001528 0.001595 0.009176 -0.000177
|
|---|
| 1820 | 6H 1px 0.011067 0.003094 -0.002670 0.011668 -0.002413 0.000032
|
|---|
| 1821 | 6H 1py 0.005461 -0.008305 0.014165 -0.009350 -0.001447 0.000023
|
|---|
| 1822 | 7H 1s -0.191037 0.151154 0.309202 0.074731 -0.000104 -0.000291
|
|---|
| 1823 | 7H 2s 0.077003 -0.060681 -0.032744 -0.008076 -0.000189 0.000277
|
|---|
| 1824 | 7H 1pz -0.002882 -0.000159 0.004492 0.002254 -0.004439 0.008032
|
|---|
| 1825 | 7H 1px -0.009962 -0.006423 0.006773 0.008323 0.001163 -0.002121
|
|---|
| 1826 | 7H 1py -0.002060 0.009610 0.017188 0.000419 0.000700 -0.001279
|
|---|
| 1827 | 8H 1s 0.226911 0.090671 0.089648 0.305231 -0.000234 -0.000147
|
|---|
| 1828 | 8H 2s -0.090957 -0.036413 -0.009498 -0.031989 0.000147 0.000164
|
|---|
| 1829 | 8H 1pz 0.002828 -0.000814 0.002431 0.004487 -0.004741 -0.007864
|
|---|
| 1830 | 8H 1px 0.007613 0.003757 0.004936 0.018167 0.001229 0.002043
|
|---|
| 1831 | 8H 1py 0.004858 -0.011881 0.007223 -0.001846 0.000760 0.001224
|
|---|
| 1832 | 9H 1s -0.034607 -0.241297 -0.219314 0.230444 -0.000137 -0.000140
|
|---|
| 1833 | 9H 2s 0.013689 0.097074 0.023109 -0.024678 -0.000178 0.000116
|
|---|
| 1834 | 9H 1pz -0.003791 0.000560 0.001535 0.001588 0.009176 -0.000183
|
|---|
| 1835 | 9H 1px -0.011076 -0.003083 -0.002653 0.011657 -0.002415 0.000032
|
|---|
| 1836 | 9H 1py -0.005446 0.008309 0.014170 -0.009362 -0.001445 0.000022
|
|---|
| 1837 | 10H 1s -0.191213 0.150948 -0.309144 -0.075044 0.000086 0.000286
|
|---|
| 1838 | 10H 2s 0.077021 -0.060721 0.032768 0.008142 0.000136 -0.000310
|
|---|
| 1839 | 10H 1pz 0.002885 0.000162 0.004490 0.002256 -0.004439 0.008032
|
|---|
| 1840 | 10H 1px 0.009966 0.006428 0.006767 0.008325 0.001162 -0.002122
|
|---|
| 1841 | 10H 1py 0.002072 -0.009598 0.017189 0.000430 0.000698 -0.001280
|
|---|
| 1842 | 11H 1s 0.227036 0.090384 -0.089934 -0.305161 0.000202 0.000121
|
|---|
| 1843 | 11H 2s -0.090977 -0.036380 0.009567 0.032003 -0.000157 -0.000112
|
|---|
| 1844 | 11H 1pz -0.002828 0.000818 0.002432 0.004482 -0.004742 -0.007863
|
|---|
| 1845 | 11H 1px -0.007623 -0.003741 0.004945 0.018166 0.001229 0.002045
|
|---|
| 1846 | 11H 1py -0.004855 0.011879 0.007217 -0.001857 0.000759 0.001225
|
|---|
| 1847 | 48 49 50 51 52 53
|
|---|
| 1848 | 0.74561 0.82293 0.82294 0.83012 0.84740 0.84744
|
|---|
| 1849 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1850 | -------- -------- -------- -------- -------- --------
|
|---|
| 1851 | 0C 1s -0.000007 -0.029033 0.012620 0.006326 -0.003352 0.024766
|
|---|
| 1852 | 0C 2s 0.000049 0.094488 -0.040878 -0.003601 0.050709 -0.376798
|
|---|
| 1853 | 0C 1pz -0.427999 -0.004893 -0.003570 0.002613 -0.026686 -0.001121
|
|---|
| 1854 | 0C 1px 0.112281 -0.293146 0.111820 0.270342 -0.106867 0.240302
|
|---|
| 1855 | 0C 1py 0.067444 0.458734 -0.209160 -0.434758 0.008944 -0.408768
|
|---|
| 1856 | 0C 3s -0.000306 0.622650 -0.271433 -2.470263 -0.073460 0.550327
|
|---|
| 1857 | 0C 2pz 1.100672 -0.006217 -0.046685 -0.016054 0.164607 0.016069
|
|---|
| 1858 | 0C 2px -0.288786 1.180602 -0.649592 -1.654658 0.537831 -0.561820
|
|---|
| 1859 | 0C 2py -0.173697 -2.010469 0.788993 2.661402 0.147025 1.041614
|
|---|
| 1860 | 0C 1dz2 0.000016 0.026713 -0.011797 0.025952 0.007423 -0.054363
|
|---|
| 1861 | 0C 1dxz 0.000416 0.003364 -0.012931 -0.018118 0.006207 -0.013030
|
|---|
| 1862 | 0C 1dyz -0.000709 0.011940 0.012613 -0.011085 -0.005441 -0.010832
|
|---|
| 1863 | 0C 1dx2y2 -0.000248 0.009963 -0.066357 -0.007816 0.032313 -0.060386
|
|---|
| 1864 | 0C 1dxy 0.000113 0.077376 -0.003157 -0.016117 0.005834 -0.130679
|
|---|
| 1865 | 1C 1s -0.000013 0.003574 -0.031458 -0.006306 0.019773 0.015301
|
|---|
| 1866 | 1C 2s -0.000108 -0.011547 0.102218 0.003182 -0.300732 -0.232512
|
|---|
| 1867 | 1C 1pz 0.428088 -0.014286 0.148443 0.128362 -0.103499 -0.062756
|
|---|
| 1868 | 1C 1px -0.112364 -0.014273 0.260549 0.224472 -0.214036 -0.066682
|
|---|
| 1869 | 1C 1py -0.067367 -0.066490 0.507896 0.441324 -0.299852 -0.287436
|
|---|
| 1870 | 1C 3s 0.000257 -0.077131 0.675234 2.470662 0.437977 0.336990
|
|---|
| 1871 | 1C 2pz -1.100793 0.095580 -0.631423 -0.786386 0.289321 0.116592
|
|---|
| 1872 | 1C 2px 0.288971 0.258118 -1.093017 -1.374656 0.712167 -0.063304
|
|---|
| 1873 | 1C 2py 0.173106 0.174324 -2.187336 -2.702635 0.647904 0.846505
|
|---|
| 1874 | 1C 1dz2 0.000356 -0.006601 0.019614 -0.028271 -0.031720 -0.022232
|
|---|
| 1875 | 1C 1dxz 0.000302 -0.017546 -0.011450 0.013591 0.009437 0.017236
|
|---|
| 1876 | 1C 1dyz 0.000678 0.002842 -0.030234 0.001806 0.043637 0.034064
|
|---|
| 1877 | 1C 1dx2y2 -0.000014 -0.057384 0.038320 0.010107 -0.077163 -0.031674
|
|---|
| 1878 | 1C 1dxy -0.000230 -0.027903 -0.067074 -0.018789 0.081258 0.081615
|
|---|
| 1879 | 2C 1s 0.000018 0.025448 0.018832 0.006307 0.023140 -0.009488
|
|---|
| 1880 | 2C 2s -0.000045 -0.082522 -0.061076 -0.003142 -0.351697 0.144406
|
|---|
| 1881 | 2C 1pz -0.428118 -0.120292 -0.092237 -0.130669 -0.118034 0.034590
|
|---|
| 1882 | 2C 1px 0.112376 -0.461702 -0.340583 -0.494435 -0.426333 0.180158
|
|---|
| 1883 | 2C 1py 0.067357 0.003790 -0.018948 -0.007062 -0.040028 -0.080470
|
|---|
| 1884 | 2C 3s -0.000196 -0.546380 -0.404669 -2.470569 0.511661 -0.209298
|
|---|
| 1885 | 2C 2pz 1.100901 0.535345 0.369093 0.801347 0.312641 -0.042108
|
|---|
| 1886 | 2C 2px -0.288594 1.969803 1.468051 3.027574 1.056908 -0.466524
|
|---|
| 1887 | 2C 2py -0.173265 0.118766 -0.101756 0.043160 0.226207 0.509380
|
|---|
| 1888 | 2C 1dz2 -0.000382 -0.018497 -0.008481 0.028346 -0.035914 0.012808
|
|---|
| 1889 | 2C 1dxz -0.000715 0.020747 0.025577 -0.007770 0.052912 -0.025407
|
|---|
| 1890 | 2C 1dyz 0.000036 -0.013776 0.010845 -0.010754 -0.009812 -0.003661
|
|---|
| 1891 | 2C 1dx2y2 0.000236 0.064667 0.042644 0.021223 0.129602 -0.051240
|
|---|
| 1892 | 2C 1dxy 0.000132 -0.034814 0.052974 0.003418 -0.004354 -0.026963
|
|---|
| 1893 | 3C 1s -0.000004 -0.029038 0.012609 -0.006325 0.003346 -0.024767
|
|---|
| 1894 | 3C 2s 0.000086 0.094482 -0.040852 0.003578 -0.050737 0.376810
|
|---|
| 1895 | 3C 1pz 0.428005 0.004959 0.003535 0.002701 -0.026685 -0.001042
|
|---|
| 1896 | 3C 1px -0.112288 0.293211 -0.111718 0.270344 -0.106878 0.240396
|
|---|
| 1897 | 3C 1py -0.067410 -0.458803 0.208981 -0.434725 0.008961 -0.408732
|
|---|
| 1898 | 3C 3s -0.000237 0.622886 -0.271069 2.470208 0.073421 -0.550337
|
|---|
| 1899 | 3C 2pz -1.100690 0.006019 0.046789 -0.016187 0.164634 0.015900
|
|---|
| 1900 | 3C 2px 0.288772 -1.181025 0.649169 -1.654564 0.537798 -0.562006
|
|---|
| 1901 | 3C 2py 0.173613 2.010750 -0.788199 2.661319 0.147129 1.041607
|
|---|
| 1902 | 3C 1dz2 0.000008 0.026718 -0.011783 -0.025950 -0.007409 0.054364
|
|---|
| 1903 | 3C 1dxz 0.000424 0.003365 -0.012920 0.018119 -0.006211 0.013024
|
|---|
| 1904 | 3C 1dyz -0.000704 0.011945 0.012612 0.011082 0.005438 0.010840
|
|---|
| 1905 | 3C 1dx2y2 -0.000251 0.009956 -0.066331 0.007824 -0.032314 0.060396
|
|---|
| 1906 | 3C 1dxy 0.000110 0.077396 -0.003122 0.016110 -0.005832 0.130676
|
|---|
| 1907 | 4C 1s -0.000013 0.003571 -0.031458 0.006309 -0.019770 -0.015302
|
|---|
| 1908 | 4C 2s -0.000107 -0.011644 0.102262 -0.003242 0.300723 0.232460
|
|---|
| 1909 | 4C 1pz -0.428088 0.014279 -0.148428 0.128394 -0.103519 -0.062704
|
|---|
| 1910 | 4C 1px 0.112398 0.014287 -0.260491 0.224487 -0.214073 -0.066598
|
|---|
| 1911 | 4C 1py 0.067350 0.066525 -0.507873 0.441456 -0.299857 -0.287314
|
|---|
| 1912 | 4C 3s 0.000279 -0.077551 0.674722 -2.470952 -0.437845 -0.337183
|
|---|
| 1913 | 4C 2pz 1.100792 -0.095596 0.631284 -0.786467 0.289338 0.116482
|
|---|
| 1914 | 4C 2px -0.289108 -0.258306 1.092670 -1.374569 0.712246 -0.063468
|
|---|
| 1915 | 4C 2py -0.173036 -0.174577 2.186981 -2.703311 0.647912 0.846007
|
|---|
| 1916 | 4C 1dz2 0.000356 -0.006590 0.019620 0.028277 0.031715 0.022241
|
|---|
| 1917 | 4C 1dxz 0.000307 -0.017560 -0.011454 -0.013591 -0.009435 -0.017238
|
|---|
| 1918 | 4C 1dyz 0.000676 0.002829 -0.030238 -0.001803 -0.043641 -0.034058
|
|---|
| 1919 | 4C 1dx2y2 -0.000014 -0.057392 0.038328 -0.010116 0.077164 0.031661
|
|---|
| 1920 | 4C 1dxy -0.000230 -0.027900 -0.067082 0.018803 -0.081268 -0.081597
|
|---|
| 1921 | 5C 1s 0.000016 0.025446 0.018836 -0.006310 -0.023136 0.009490
|
|---|
| 1922 | 5C 2s -0.000080 -0.082612 -0.061058 0.003197 0.351657 -0.144349
|
|---|
| 1923 | 5C 1pz 0.428112 0.120324 0.092271 -0.130768 -0.118070 0.034557
|
|---|
| 1924 | 5C 1px -0.112404 0.461659 0.340548 -0.494551 -0.426269 0.180013
|
|---|
| 1925 | 5C 1py -0.067383 -0.003811 0.018933 -0.007032 -0.040082 -0.080507
|
|---|
| 1926 | 5C 3s -0.000256 -0.546173 -0.404094 2.470993 -0.511614 0.209467
|
|---|
| 1927 | 5C 2pz -1.100894 -0.535356 -0.369087 0.801594 0.312692 -0.042049
|
|---|
| 1928 | 5C 2px 0.288642 -1.969478 -1.467608 3.028154 1.056648 -0.466066
|
|---|
| 1929 | 5C 2py 0.173360 -0.118769 0.101852 0.042869 0.226308 0.509321
|
|---|
| 1930 | 5C 1dz2 -0.000375 -0.018493 -0.008493 -0.028355 0.035907 -0.012817
|
|---|
| 1931 | 5C 1dxz -0.000721 0.020744 0.025597 0.007768 -0.052921 0.025409
|
|---|
| 1932 | 5C 1dyz 0.000030 -0.013778 0.010850 0.010757 0.009812 0.003663
|
|---|
| 1933 | 5C 1dx2y2 0.000234 0.064679 0.042657 -0.021240 -0.129597 0.051217
|
|---|
| 1934 | 5C 1dxy 0.000133 -0.034816 0.052984 -0.003421 0.004354 0.026962
|
|---|
| 1935 | 6H 1s -0.000047 -0.319667 0.138988 0.096576 -0.050276 0.371456
|
|---|
| 1936 | 6H 2s 0.000503 1.634613 -0.710498 -1.457235 0.189855 -1.403853
|
|---|
| 1937 | 6H 1pz 0.016593 -0.001048 -0.003439 -0.000259 0.007876 0.000655
|
|---|
| 1938 | 6H 1px -0.004343 0.035301 -0.026117 -0.027565 0.027157 -0.037929
|
|---|
| 1939 | 6H 1py -0.002632 -0.065581 0.021786 0.044346 0.004606 0.067558
|
|---|
| 1940 | 7H 1s 0.000054 0.039439 -0.346336 -0.096289 0.296586 0.229426
|
|---|
| 1941 | 7H 2s -0.000028 -0.201665 1.770993 1.455859 -1.121184 -0.867848
|
|---|
| 1942 | 7H 1pz -0.016595 0.004137 -0.020010 -0.013084 0.018011 0.008798
|
|---|
| 1943 | 7H 1px 0.004356 0.014463 -0.034132 -0.022881 0.041309 0.002608
|
|---|
| 1944 | 7H 1py 0.002611 0.002070 -0.070142 -0.044986 0.045377 0.051534
|
|---|
| 1945 | 8H 1s 0.000054 0.280160 0.207315 0.096394 0.346957 -0.142256
|
|---|
| 1946 | 8H 2s -0.000224 -1.432382 -1.060210 -1.455749 -1.311685 0.538731
|
|---|
| 1947 | 8H 1pz 0.016589 0.017699 0.010943 0.013352 0.019941 -0.004047
|
|---|
| 1948 | 8H 1px -0.004353 0.062578 0.047099 0.050403 0.069354 -0.029976
|
|---|
| 1949 | 8H 1py -0.002607 0.008055 -0.009023 0.000728 0.011079 0.024210
|
|---|
| 1950 | 9H 1s -0.000037 -0.319695 0.138907 -0.096572 0.050290 -0.371459
|
|---|
| 1951 | 9H 2s 0.000493 1.634893 -0.709889 1.457164 -0.189826 1.403910
|
|---|
| 1952 | 9H 1pz -0.016593 0.001047 0.003442 -0.000261 0.007877 0.000646
|
|---|
| 1953 | 9H 1px 0.004343 -0.035317 0.026105 -0.027569 0.027158 -0.037939
|
|---|
| 1954 | 9H 1py 0.002630 0.065586 -0.021759 0.044339 0.004610 0.067556
|
|---|
| 1955 | 10H 1s 0.000056 0.039455 -0.346355 0.096326 -0.296599 -0.229372
|
|---|
| 1956 | 10H 2s -0.000030 -0.201740 1.770842 -1.456193 1.121199 0.867519
|
|---|
| 1957 | 10H 1pz 0.016595 -0.004133 0.020009 -0.013086 0.018012 0.008794
|
|---|
| 1958 | 10H 1px -0.004357 -0.014468 0.034126 -0.022883 0.041311 0.002604
|
|---|
| 1959 | 10H 1py -0.002612 -0.002076 0.070143 -0.045004 0.045378 0.051513
|
|---|
| 1960 | 11H 1s 0.000046 0.280185 0.207337 -0.096426 -0.346949 0.142202
|
|---|
| 1961 | 11H 2s -0.000219 -1.432253 -1.060141 1.456082 1.311532 -0.538431
|
|---|
| 1962 | 11H 1pz -0.016588 -0.017697 -0.010945 0.013356 0.019944 -0.004046
|
|---|
| 1963 | 11H 1px 0.004354 -0.062578 -0.047098 0.050420 0.069345 -0.029957
|
|---|
| 1964 | 11H 1py 0.002607 -0.008055 0.009025 0.000725 0.011082 0.024203
|
|---|
| 1965 | 54 55 56 57 58 59
|
|---|
| 1966 | 0.92826 0.94369 0.94372 0.96147 1.08605 1.08608
|
|---|
| 1967 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1968 | -------- -------- -------- -------- -------- --------
|
|---|
| 1969 | 0C 1s -0.001174 -0.004629 -0.006526 0.000010 -0.030060 0.001639
|
|---|
| 1970 | 0C 2s 0.394940 -0.524004 -0.740363 -0.000220 -1.181187 0.064256
|
|---|
| 1971 | 0C 1pz -0.001814 -0.112202 0.079440 0.152506 -0.001974 -0.040643
|
|---|
| 1972 | 0C 1px -0.195578 -0.304521 0.229005 0.422530 0.015340 -0.113765
|
|---|
| 1973 | 0C 1py 0.315059 -0.204191 0.122710 0.263393 -0.038131 -0.068127
|
|---|
| 1974 | 0C 3s -0.905973 2.059190 2.909366 0.001482 4.152414 -0.226752
|
|---|
| 1975 | 0C 2pz 0.002324 0.689537 -0.487935 -1.268254 0.016088 0.309950
|
|---|
| 1976 | 0C 2px 0.305250 1.889637 -1.380906 -3.513268 0.013474 0.861191
|
|---|
| 1977 | 0C 2py -0.495197 1.225346 -0.795411 -2.191484 0.079543 0.532489
|
|---|
| 1978 | 0C 1dz2 0.022034 0.029266 0.040968 -0.000182 0.044726 -0.002233
|
|---|
| 1979 | 0C 1dxz 0.010093 0.009813 -0.009216 -0.011976 0.001117 0.011683
|
|---|
| 1980 | 0C 1dyz 0.006965 -0.016942 0.011834 0.018648 0.000324 -0.018264
|
|---|
| 1981 | 0C 1dx2y2 0.032862 0.079827 -0.011810 -0.064959 0.039159 0.061272
|
|---|
| 1982 | 0C 1dxy 0.066794 0.013806 0.080734 0.031889 0.070653 -0.035052
|
|---|
| 1983 | 1C 1s -0.001171 0.003339 -0.007275 -0.000004 0.016443 0.025225
|
|---|
| 1984 | 1C 2s 0.394864 0.379304 -0.823927 -0.000530 0.646309 0.990816
|
|---|
| 1985 | 1C 1pz 0.093065 -0.062085 -0.034404 0.078433 -0.011993 0.020025
|
|---|
| 1986 | 1C 1px 0.162910 -0.364081 -0.177793 0.449024 -0.090657 0.080505
|
|---|
| 1987 | 1C 1py 0.319807 0.213541 0.078249 -0.251446 0.075142 -0.007219
|
|---|
| 1988 | 1C 3s -0.905634 -1.490167 3.238100 0.001109 -2.271379 -3.484084
|
|---|
| 1989 | 1C 2pz -0.146200 0.387947 0.197434 -0.652612 0.125605 -0.100101
|
|---|
| 1990 | 1C 2px -0.256917 2.248704 1.068597 -3.735323 0.751311 -0.524137
|
|---|
| 1991 | 1C 2py -0.500584 -1.289889 -0.528533 2.090022 -0.456552 0.237019
|
|---|
| 1992 | 1C 1dz2 0.013712 -0.022293 0.035303 0.004963 -0.023718 -0.027442
|
|---|
| 1993 | 1C 1dxz -0.006287 -0.013411 -0.027629 0.021350 -0.008244 0.025552
|
|---|
| 1994 | 1C 1dyz -0.026766 0.014512 -0.033392 0.000696 0.018276 0.029295
|
|---|
| 1995 | 1C 1dx2y2 0.041292 -0.079554 0.013409 0.060146 -0.073497 -0.005309
|
|---|
| 1996 | 1C 1dxy -0.059418 -0.014738 -0.074991 0.040323 0.000605 0.072955
|
|---|
| 1997 | 2C 1s -0.001164 0.007968 -0.000741 0.000004 0.013616 -0.026863
|
|---|
| 1998 | 2C 2s 0.395147 0.903123 -0.083602 -0.000091 0.534962 -1.055040
|
|---|
| 1999 | 2C 1pz 0.094911 0.011576 0.065931 -0.073975 -0.013061 -0.018115
|
|---|
| 2000 | 2C 1px 0.358687 0.018171 -0.025965 0.026748 0.023961 -0.031791
|
|---|
| 2001 | 2C 1py 0.004847 0.043198 0.462161 -0.514549 -0.122347 -0.062710
|
|---|
| 2002 | 2C 3s -0.906395 -3.548960 0.328737 0.000058 -1.880128 3.709981
|
|---|
| 2003 | 2C 2pz -0.148576 -0.055551 -0.406591 0.615120 0.127977 0.081805
|
|---|
| 2004 | 2C 2px -0.562870 -0.052840 0.154337 -0.223270 -0.074728 0.027259
|
|---|
| 2005 | 2C 2py -0.005994 -0.264669 -2.840545 4.280032 0.936657 0.477061
|
|---|
| 2006 | 2C 1dz2 0.013389 -0.040352 0.009050 -0.004784 -0.020299 0.029670
|
|---|
| 2007 | 2C 1dxz -0.027228 0.042805 0.006505 -0.009367 0.009435 -0.038972
|
|---|
| 2008 | 2C 1dyz 0.005755 0.003387 0.021180 -0.019345 -0.016803 -0.008506
|
|---|
| 2009 | 2C 1dx2y2 -0.072199 0.075769 -0.012372 0.004814 0.038396 -0.065450
|
|---|
| 2010 | 2C 1dxy -0.003705 0.009342 0.079594 -0.072198 -0.061851 -0.033925
|
|---|
| 2011 | 3C 1s -0.001173 0.004619 0.006534 -0.000002 -0.030061 0.001643
|
|---|
| 2012 | 3C 2s 0.394919 0.523919 0.740445 0.000202 -1.181147 0.064487
|
|---|
| 2013 | 3C 1pz 0.001850 -0.112157 0.079515 -0.152495 0.001958 0.040641
|
|---|
| 2014 | 3C 1px 0.195614 -0.304416 0.229195 -0.422499 -0.015346 0.113614
|
|---|
| 2015 | 3C 1py -0.315030 -0.204114 0.122800 -0.263405 0.038163 0.068371
|
|---|
| 2016 | 3C 3s -0.905839 -2.059184 -2.909373 -0.000823 4.152570 -0.225597
|
|---|
| 2017 | 3C 2pz -0.002486 0.689121 -0.488619 1.268177 -0.016251 -0.309941
|
|---|
| 2018 | 3C 2px -0.305499 1.888613 -1.382701 3.513029 -0.014114 -0.860546
|
|---|
| 2019 | 3C 2py 0.495023 1.224708 -0.796492 2.191588 -0.079958 -0.533607
|
|---|
| 2020 | 3C 1dz2 0.022033 -0.029247 -0.040981 -0.000184 0.044722 -0.002271
|
|---|
| 2021 | 3C 1dxz 0.010085 -0.009821 0.009228 -0.011987 0.001098 0.011725
|
|---|
| 2022 | 3C 1dyz 0.006977 0.016933 -0.011837 0.018639 0.000367 -0.018260
|
|---|
| 2023 | 3C 1dx2y2 0.032849 -0.079820 0.011828 -0.064975 0.039160 0.061306
|
|---|
| 2024 | 3C 1dxy 0.066803 -0.013812 -0.080736 0.031848 0.070654 -0.034977
|
|---|
| 2025 | 4C 1s -0.001173 -0.003330 0.007278 0.000009 0.016440 0.025222
|
|---|
| 2026 | 4C 2s 0.394897 -0.379175 0.823940 -0.000241 0.646160 0.990979
|
|---|
| 2027 | 4C 1pz -0.093065 -0.062085 -0.034369 -0.078492 0.011937 -0.019969
|
|---|
| 2028 | 4C 1px -0.162887 -0.364028 -0.177573 -0.449246 0.090584 -0.080373
|
|---|
| 2029 | 4C 1py -0.319838 0.213436 0.078121 0.251465 -0.075384 0.007377
|
|---|
| 2030 | 4C 3s -0.905872 1.489958 -3.238217 0.000024 -2.272264 -3.483246
|
|---|
| 2031 | 4C 2pz 0.146188 0.387812 0.197145 0.652845 -0.125528 0.099861
|
|---|
| 2032 | 4C 2px 0.256773 2.247769 1.066782 3.736544 -0.751499 0.522944
|
|---|
| 2033 | 4C 2py 0.500728 -1.289306 -0.527541 -2.090681 0.457524 -0.236756
|
|---|
| 2034 | 4C 1dz2 0.013715 0.022280 -0.035310 0.004948 -0.023665 -0.027476
|
|---|
| 2035 | 4C 1dxz -0.006290 0.013410 0.027618 0.021368 -0.008241 0.025572
|
|---|
| 2036 | 4C 1dyz -0.026767 -0.014518 0.033392 0.000704 0.018304 0.029276
|
|---|
| 2037 | 4C 1dx2y2 0.041275 0.079553 -0.013443 0.060169 -0.073516 -0.005280
|
|---|
| 2038 | 4C 1dxy -0.059420 0.014713 0.074970 0.040349 0.000655 0.072943
|
|---|
| 2039 | 5C 1s -0.001166 -0.007968 0.000731 -0.000010 0.013613 -0.026859
|
|---|
| 2040 | 5C 2s 0.395214 -0.903092 0.083490 -0.000314 0.534807 -1.055185
|
|---|
| 2041 | 5C 1pz -0.094941 0.011554 0.065914 0.074023 0.012994 0.018079
|
|---|
| 2042 | 5C 1px -0.358727 0.018154 -0.025910 -0.026699 -0.024218 0.031615
|
|---|
| 2043 | 5C 1py -0.004840 0.043037 0.461969 0.514785 0.122387 0.062677
|
|---|
| 2044 | 5C 3s -0.906776 3.549003 -0.328577 0.000771 -1.881041 3.709090
|
|---|
| 2045 | 5C 2pz 0.148674 -0.055426 -0.406322 -0.615320 -0.127776 -0.081639
|
|---|
| 2046 | 5C 2px 0.563008 -0.052884 0.154219 0.223395 0.075697 -0.027064
|
|---|
| 2047 | 5C 2py 0.005977 -0.263532 -2.838558 -4.281613 -0.937030 -0.475957
|
|---|
| 2048 | 5C 1dz2 0.013390 0.040354 -0.009032 -0.004767 -0.020242 0.029681
|
|---|
| 2049 | 5C 1dxz -0.027238 -0.042810 -0.006500 -0.009383 0.009468 -0.039006
|
|---|
| 2050 | 5C 1dyz 0.005751 -0.003377 -0.021177 -0.019358 -0.016811 -0.008523
|
|---|
| 2051 | 5C 1dx2y2 -0.072188 -0.075783 0.012386 0.004810 0.038456 -0.065414
|
|---|
| 2052 | 5C 1dxy -0.003718 -0.009313 -0.079561 -0.072232 -0.061841 -0.033936
|
|---|
| 2053 | 6H 1s -0.244910 -0.074750 -0.105536 0.000144 -0.311315 0.017125
|
|---|
| 2054 | 6H 2s 0.873103 -0.188680 -0.266694 -0.000357 -0.553991 0.030539
|
|---|
| 2055 | 6H 1pz 0.000286 0.001536 -0.001285 0.000500 0.000277 0.007878
|
|---|
| 2056 | 6H 1px 0.028834 -0.004872 -0.016509 0.001372 -0.014758 0.022760
|
|---|
| 2057 | 6H 1py -0.046385 0.017962 0.019377 0.000887 0.026339 0.012250
|
|---|
| 2058 | 7H 1s -0.244963 0.053996 -0.117436 -0.000007 0.170249 0.261087
|
|---|
| 2059 | 7H 2s 0.872832 0.137061 -0.296840 -0.000828 0.302959 0.464874
|
|---|
| 2060 | 7H 1pz -0.013706 -0.002309 0.007471 0.000265 -0.000737 -0.008560
|
|---|
| 2061 | 7H 1px -0.023962 -0.000289 0.014763 0.001489 0.012279 -0.023868
|
|---|
| 2062 | 7H 1py -0.047119 -0.014151 0.022813 -0.000793 -0.025147 -0.014719
|
|---|
| 2063 | 8H 1s -0.245042 0.128683 -0.012005 0.000138 0.140860 -0.278079
|
|---|
| 2064 | 8H 2s 0.873600 0.325699 -0.030081 -0.000180 0.250516 -0.494853
|
|---|
| 2065 | 8H 1pz -0.013961 -0.007949 -0.000237 -0.000239 -0.000090 0.008630
|
|---|
| 2066 | 8H 1px -0.052831 -0.029685 0.003090 0.000109 -0.014428 0.025421
|
|---|
| 2067 | 8H 1py -0.000753 -0.001046 -0.006689 -0.001711 0.023626 0.012465
|
|---|
| 2068 | 9H 1s -0.244918 0.074746 0.105525 0.000198 -0.311324 0.016673
|
|---|
| 2069 | 9H 2s 0.873077 0.188587 0.266801 -0.000136 -0.554009 0.030072
|
|---|
| 2070 | 9H 1pz -0.000297 0.001533 -0.001288 -0.000501 -0.000296 -0.007871
|
|---|
| 2071 | 9H 1px -0.028840 -0.004863 -0.016512 -0.001375 0.014730 -0.022760
|
|---|
| 2072 | 9H 1py 0.046380 0.017952 0.019389 -0.000883 -0.026358 -0.012251
|
|---|
| 2073 | 10H 1s -0.244946 -0.054021 0.117448 0.000034 0.170456 0.260992
|
|---|
| 2074 | 10H 2s 0.872897 -0.136882 0.296846 -0.000616 0.303371 0.464611
|
|---|
| 2075 | 10H 1pz 0.013706 -0.002304 0.007472 -0.000260 0.000727 0.008558
|
|---|
| 2076 | 10H 1px 0.023962 -0.000286 0.014763 -0.001479 -0.012288 0.023830
|
|---|
| 2077 | 10H 1py 0.047121 -0.014143 0.022813 0.000806 0.025171 0.014725
|
|---|
| 2078 | 11H 1s -0.245030 -0.128723 0.012020 0.000104 0.141146 -0.277996
|
|---|
| 2079 | 11H 2s 0.873759 -0.325631 0.029936 -0.000316 0.250966 -0.494649
|
|---|
| 2080 | 11H 1pz 0.013970 -0.007952 -0.000242 0.000235 0.000081 -0.008618
|
|---|
| 2081 | 11H 1px 0.052835 -0.029680 0.003080 -0.000124 0.014442 -0.025414
|
|---|
| 2082 | 11H 1py 0.000755 -0.001045 -0.006689 0.001708 -0.023640 -0.012429
|
|---|
| 2083 | 60 61 62 63 64 65
|
|---|
| 2084 | 1.13342 1.13346 1.20759 1.26513 1.30416 1.41007
|
|---|
| 2085 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 2086 | -------- -------- -------- -------- -------- --------
|
|---|
| 2087 | 0C 1s 0.000209 -0.001279 0.005214 -0.000003 0.000004 -0.000240
|
|---|
| 2088 | 0C 2s -0.061369 0.377458 0.619871 -0.000042 0.000735 -0.004963
|
|---|
| 2089 | 0C 1pz -0.004169 0.001703 0.000255 0.000008 0.037978 -0.107368
|
|---|
| 2090 | 0C 1px -0.049552 0.236708 0.028120 0.000058 -0.010019 0.026003
|
|---|
| 2091 | 0C 1py 0.056209 -0.384769 -0.045190 0.000055 -0.005890 0.017630
|
|---|
| 2092 | 0C 3s -0.227676 1.385334 -0.728379 0.000190 -0.000959 0.020465
|
|---|
| 2093 | 0C 2pz -0.401910 -0.073677 0.006622 -0.000405 -0.000628 0.089386
|
|---|
| 2094 | 0C 2px -0.986422 -0.979983 0.683292 -0.001010 0.003164 -0.009832
|
|---|
| 2095 | 0C 2py -0.907445 1.168613 -1.098968 -0.000889 -0.001707 -0.036174
|
|---|
| 2096 | 0C 1dz2 0.008368 -0.049905 -0.044215 -0.164371 -0.002786 0.015155
|
|---|
| 2097 | 0C 1dxz 0.000789 0.050771 0.007128 -0.237945 -0.160571 0.230971
|
|---|
| 2098 | 0C 1dyz -0.018583 0.028559 0.003177 -0.149063 0.259197 -0.336408
|
|---|
| 2099 | 0C 1dx2y2 0.041916 0.045628 -0.023667 0.043283 0.082937 -0.114740
|
|---|
| 2100 | 0C 1dxy -0.036349 0.073103 -0.047503 0.084470 -0.042788 0.051202
|
|---|
| 2101 | 1C 1s -0.000992 -0.000822 -0.005225 0.000002 -0.000016 -0.000045
|
|---|
| 2102 | 1C 2s 0.295820 0.242932 -0.619867 -0.000001 -0.001257 -0.000943
|
|---|
| 2103 | 1C 1pz -0.090197 -0.071261 0.013331 -0.000003 0.038107 -0.076255
|
|---|
| 2104 | 1C 1px -0.162545 -0.118469 0.023215 0.000080 -0.009635 0.022291
|
|---|
| 2105 | 1C 1py -0.301614 -0.255189 0.045712 -0.000034 -0.005560 0.011175
|
|---|
| 2106 | 1C 3s 1.085882 0.888431 0.730422 -0.000106 0.000084 0.004185
|
|---|
| 2107 | 1C 2pz 0.164135 0.405843 0.325023 -0.000186 -0.000914 0.062930
|
|---|
| 2108 | 1C 2px -0.243306 1.357120 0.569106 -0.001182 0.000969 -0.018687
|
|---|
| 2109 | 1C 2py 1.448519 0.313968 1.116587 0.000691 0.000041 -0.013882
|
|---|
| 2110 | 1C 1dz2 -0.049528 -0.035752 0.038345 0.084636 0.132737 -0.144569
|
|---|
| 2111 | 1C 1dxz 0.012623 0.031241 -0.018238 0.266746 0.113594 -0.163922
|
|---|
| 2112 | 1C 1dyz -0.008723 -0.006728 -0.026852 -0.164024 0.250955 -0.207220
|
|---|
| 2113 | 1C 1dx2y2 0.009142 0.065687 0.029236 -0.098111 0.006190 0.013370
|
|---|
| 2114 | 1C 1dxy -0.081530 -0.027604 -0.038195 -0.002950 -0.090105 0.086684
|
|---|
| 2115 | 2C 1s -0.001216 0.000449 0.005234 0.000003 0.000031 0.000297
|
|---|
| 2116 | 2C 2s 0.358156 -0.135910 0.619752 0.000032 0.001164 0.006067
|
|---|
| 2117 | 2C 1pz -0.110183 0.039659 -0.013691 -0.000001 0.038012 0.029841
|
|---|
| 2118 | 2C 1px -0.413812 0.157074 -0.050972 -0.000007 -0.009631 -0.009980
|
|---|
| 2119 | 2C 1py -0.010438 -0.009883 -0.000637 -0.000076 -0.005888 -0.003858
|
|---|
| 2120 | 2C 3s 1.313246 -0.494360 -0.731563 -0.000175 -0.004599 -0.025828
|
|---|
| 2121 | 2C 2pz 0.295757 -0.323651 -0.331325 0.000228 -0.001462 -0.017390
|
|---|
| 2122 | 2C 2px 1.408096 -0.454656 -1.252037 0.000061 -0.001909 0.036203
|
|---|
| 2123 | 2C 2py -0.468269 -1.299236 -0.018305 0.001484 0.001101 0.004539
|
|---|
| 2124 | 2C 1dz2 -0.058617 0.018440 -0.038514 0.079754 0.135138 0.072783
|
|---|
| 2125 | 2C 1dxz 0.000847 -0.007722 0.031950 -0.028771 0.274249 0.095724
|
|---|
| 2126 | 2C 1dyz 0.022616 -0.023906 0.004293 0.313078 -0.008147 0.082768
|
|---|
| 2127 | 2C 1dx2y2 -0.086538 0.036476 0.048189 0.054804 -0.076514 -0.014464
|
|---|
| 2128 | 2C 1dxy -0.028982 -0.046997 0.000417 -0.081537 -0.047455 -0.040667
|
|---|
| 2129 | 3C 1s -0.000184 0.001283 -0.005217 -0.000004 -0.000031 -0.000256
|
|---|
| 2130 | 3C 2s 0.062213 -0.377327 -0.619935 -0.000029 -0.001372 -0.005284
|
|---|
| 2131 | 3C 1pz -0.004182 0.001793 0.000202 -0.000038 0.037997 0.107368
|
|---|
| 2132 | 3C 1px -0.049603 0.236819 0.028120 -0.000059 -0.009892 -0.026023
|
|---|
| 2133 | 3C 1py 0.056246 -0.384686 -0.045191 -0.000035 -0.005969 -0.017592
|
|---|
| 2134 | 3C 3s 0.224717 -1.385733 0.728712 0.000278 0.003481 0.022684
|
|---|
| 2135 | 3C 2pz -0.401785 -0.074413 0.007007 0.000451 -0.000617 -0.089391
|
|---|
| 2136 | 3C 2px -0.986072 -0.981399 0.684061 0.001080 0.001993 0.009517
|
|---|
| 2137 | 3C 2py -0.907834 1.167571 -1.098420 0.000861 0.000290 0.036726
|
|---|
| 2138 | 3C 1dz2 -0.008420 0.049895 0.044222 -0.164369 0.002831 0.015240
|
|---|
| 2139 | 3C 1dxz -0.000790 -0.050742 -0.007175 -0.237920 0.160583 0.231068
|
|---|
| 2140 | 3C 1dyz 0.018571 -0.028616 -0.003089 -0.149096 -0.259176 -0.336337
|
|---|
| 2141 | 3C 1dx2y2 -0.041959 -0.045572 0.023682 0.043273 -0.082977 -0.114729
|
|---|
| 2142 | 3C 1dxy 0.036290 -0.073135 0.047498 0.084478 0.042774 0.051212
|
|---|
| 2143 | 4C 1s 0.000976 0.000844 0.005217 0.000001 0.000020 -0.000029
|
|---|
| 2144 | 4C 2s -0.296386 -0.242207 0.619740 0.000011 0.001337 -0.000568
|
|---|
| 2145 | 4C 1pz -0.090203 -0.071267 0.013338 -0.000007 0.038091 0.076303
|
|---|
| 2146 | 4C 1px -0.162565 -0.118498 0.023283 -0.000069 -0.009786 -0.022285
|
|---|
| 2147 | 4C 1py -0.301593 -0.255189 0.045678 0.000049 -0.005455 -0.011132
|
|---|
| 2148 | 4C 3s -1.083798 -0.891345 -0.729666 -0.000017 -0.000405 0.002223
|
|---|
| 2149 | 4C 2pz 0.164187 0.405899 0.325113 0.000171 -0.001027 -0.063188
|
|---|
| 2150 | 4C 2px -0.242836 1.356925 0.569454 0.001118 0.000706 0.018190
|
|---|
| 2151 | 4C 2py 1.448491 0.313985 1.116550 -0.000713 -0.000192 0.013134
|
|---|
| 2152 | 4C 1dz2 0.049555 0.035719 -0.038330 0.084611 -0.132756 -0.144620
|
|---|
| 2153 | 4C 1dxz -0.012608 -0.031222 0.018252 0.266730 -0.113655 -0.163988
|
|---|
| 2154 | 4C 1dyz 0.008734 0.006725 0.026845 -0.164080 -0.250942 -0.207268
|
|---|
| 2155 | 4C 1dx2y2 -0.009079 -0.065686 -0.029248 -0.098110 -0.006238 0.013394
|
|---|
| 2156 | 4C 1dxy 0.081537 0.027669 0.038181 -0.002932 0.090059 0.086698
|
|---|
| 2157 | 5C 1s 0.001207 -0.000474 -0.005224 0.000002 -0.000008 0.000280
|
|---|
| 2158 | 5C 2s -0.358463 0.135059 -0.619568 0.000031 -0.000606 0.005708
|
|---|
| 2159 | 5C 1pz -0.110231 0.039677 -0.013656 -0.000017 0.038029 -0.029882
|
|---|
| 2160 | 5C 1px -0.413800 0.157063 -0.050982 0.000009 -0.009516 0.009962
|
|---|
| 2161 | 5C 1py -0.010494 -0.009846 -0.000692 0.000078 -0.006000 0.003873
|
|---|
| 2162 | 5C 3s -1.312247 0.497656 0.730468 -0.000173 0.002398 -0.023821
|
|---|
| 2163 | 5C 2pz 0.296088 -0.323678 -0.331531 -0.000201 -0.001974 0.017640
|
|---|
| 2164 | 5C 2px 1.408254 -0.454441 -1.252173 -0.000059 -0.003809 -0.035394
|
|---|
| 2165 | 5C 2py -0.467449 -1.298955 -0.018828 -0.001383 0.001004 -0.004399
|
|---|
| 2166 | 5C 1dz2 0.058645 -0.018402 0.038466 0.079731 -0.135181 0.072843
|
|---|
| 2167 | 5C 1dxz -0.000807 0.007690 -0.032020 -0.028823 -0.274254 0.095785
|
|---|
| 2168 | 5C 1dyz -0.022598 0.023921 -0.004301 0.313089 0.008099 0.082837
|
|---|
| 2169 | 5C 1dx2y2 0.086518 -0.036530 -0.048161 0.054820 0.076498 -0.014470
|
|---|
| 2170 | 5C 1dxy 0.029044 0.046974 -0.000398 -0.081535 0.047417 -0.040706
|
|---|
| 2171 | 6H 1s 0.069942 -0.425417 0.451771 0.000034 0.000876 0.004282
|
|---|
| 2172 | 6H 2s 0.122150 -0.744202 0.586974 0.000070 0.001430 0.007726
|
|---|
| 2173 | 6H 1pz -0.017910 -0.002952 -0.000187 -0.000016 0.124873 -0.189843
|
|---|
| 2174 | 6H 1px -0.048580 -0.016081 -0.003090 -0.000021 -0.032741 0.049886
|
|---|
| 2175 | 6H 1py -0.033190 0.007606 0.005102 -0.000011 -0.019565 0.030160
|
|---|
| 2176 | 7H 1s -0.333609 -0.272644 -0.452027 0.000005 -0.000307 0.000651
|
|---|
| 2177 | 7H 2s -0.583648 -0.477102 -0.587395 -0.000008 -0.000045 0.001201
|
|---|
| 2178 | 7H 1pz -0.002906 0.009693 -0.001604 0.000011 0.124822 -0.136185
|
|---|
| 2179 | 7H 1px -0.028908 0.045799 -0.002548 -0.000055 -0.032780 0.035604
|
|---|
| 2180 | 7H 1py 0.029143 -0.014968 -0.005129 0.000024 -0.019687 0.021574
|
|---|
| 2181 | 8H 1s -0.402941 0.151962 0.452194 -0.000015 0.000801 -0.004846
|
|---|
| 2182 | 8H 2s -0.705101 0.266022 0.587682 -0.000039 0.001708 -0.008853
|
|---|
| 2183 | 8H 1pz 0.000686 -0.009650 0.001279 0.000018 0.124833 0.053595
|
|---|
| 2184 | 8H 1px 0.014812 -0.002174 0.005800 -0.000006 -0.032763 -0.014375
|
|---|
| 2185 | 8H 1py -0.021584 -0.057660 0.000100 -0.000008 -0.019591 -0.008547
|
|---|
| 2186 | 9H 1s -0.069738 0.425430 -0.451782 0.000015 -0.000497 0.004232
|
|---|
| 2187 | 9H 2s -0.122038 0.744199 -0.586985 0.000039 -0.000911 0.007674
|
|---|
| 2188 | 9H 1pz -0.017899 -0.002953 -0.000223 0.000006 0.124871 0.189839
|
|---|
| 2189 | 9H 1px -0.048583 -0.016124 -0.003073 0.000017 -0.032735 -0.049886
|
|---|
| 2190 | 9H 1py -0.033179 0.007582 0.005110 0.000008 -0.019581 -0.030149
|
|---|
| 2191 | 10H 1s 0.333496 0.272861 0.452001 -0.000013 0.000246 0.000644
|
|---|
| 2192 | 10H 2s 0.583440 0.477430 0.587370 -0.000033 -0.000041 0.001086
|
|---|
| 2193 | 10H 1pz -0.002921 0.009714 -0.001608 0.000008 0.124827 0.136235
|
|---|
| 2194 | 10H 1px -0.028898 0.045812 -0.002545 0.000046 -0.032769 -0.035625
|
|---|
| 2195 | 10H 1py 0.029125 -0.014961 -0.005134 -0.000026 -0.019690 -0.021573
|
|---|
| 2196 | 11H 1s 0.402918 -0.152198 -0.452151 -0.000014 -0.001118 -0.004854
|
|---|
| 2197 | 11H 2s 0.705043 -0.266329 -0.587641 -0.000033 -0.002142 -0.008781
|
|---|
| 2198 | 11H 1pz 0.000674 -0.009662 0.001313 -0.000006 0.124843 -0.053641
|
|---|
| 2199 | 11H 1px 0.014806 -0.002189 0.005795 0.000003 -0.032753 0.014386
|
|---|
| 2200 | 11H 1py -0.021557 -0.057667 0.000089 0.000003 -0.019584 0.008566
|
|---|
| 2201 | 66 67 68 69 70 71
|
|---|
| 2202 | 1.41012 1.43158 1.43160 1.43464 1.43473 1.76031
|
|---|
| 2203 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 2204 | -------- -------- -------- -------- -------- --------
|
|---|
| 2205 | 0C 1s 0.000339 -0.000194 -0.000100 -0.027792 0.023699 -0.000230
|
|---|
| 2206 | 0C 2s 0.006848 -0.003918 -0.002084 -0.550300 0.469133 -0.010408
|
|---|
| 2207 | 0C 1pz 0.027589 0.063211 0.058182 0.051844 0.062202 -0.066508
|
|---|
| 2208 | 0C 1px -0.003694 -0.017876 -0.014134 0.040850 0.264256 -0.185266
|
|---|
| 2209 | 0C 1py -0.004965 -0.008689 -0.007610 0.263758 -0.038362 -0.113227
|
|---|
| 2210 | 0C 3s -0.028797 0.014590 0.009071 2.352557 -2.005509 0.011997
|
|---|
| 2211 | 0C 2pz -0.022579 -0.007062 -0.006688 0.015424 -0.011495 0.089446
|
|---|
| 2212 | 0C 2px -0.012832 0.014191 0.006151 1.566705 -1.336258 0.246006
|
|---|
| 2213 | 0C 2py 0.033781 -0.018242 -0.007002 -2.520506 2.149030 0.157820
|
|---|
| 2214 | 0C 1dz2 0.044444 0.128629 -0.144330 0.015079 -0.011610 -0.012255
|
|---|
| 2215 | 0C 1dxz 0.012332 0.093225 -0.293294 -0.008670 0.033220 0.059683
|
|---|
| 2216 | 0C 1dyz 0.128072 0.271212 0.009801 -0.029730 -0.011809 -0.080806
|
|---|
| 2217 | 0C 1dx2y2 0.016976 0.014529 0.082869 0.037757 0.083736 0.291392
|
|---|
| 2218 | 0C 1dxy -0.037554 -0.092437 0.049951 -0.069378 0.001550 -0.147544
|
|---|
| 2219 | 1C 1s 0.000130 0.000035 0.000265 0.034412 0.012221 -0.000225
|
|---|
| 2220 | 1C 2s 0.002623 0.000528 0.005308 0.681400 0.241861 -0.010414
|
|---|
| 2221 | 1C 1pz -0.079981 -0.081472 0.025490 -0.048487 -0.062190 0.034729
|
|---|
| 2222 | 1C 1px 0.017372 0.022759 -0.008056 -0.029085 -0.266782 0.196791
|
|---|
| 2223 | 1C 1py 0.013404 0.011697 -0.005363 -0.261346 0.050714 -0.107870
|
|---|
| 2224 | 1C 3s -0.011198 -0.001795 -0.023642 -2.912388 -1.033631 0.011640
|
|---|
| 2225 | 1C 2pz 0.069426 0.010647 0.003556 0.922577 0.327208 -0.045063
|
|---|
| 2226 | 1C 2px -0.011822 -0.000273 0.011800 1.613123 0.573969 -0.261950
|
|---|
| 2227 | 1C 2py 0.001001 0.003184 0.023645 3.170949 1.125519 0.150840
|
|---|
| 2228 | 1C 1dz2 -0.114565 -0.070977 0.126882 -0.027265 -0.002882 0.009645
|
|---|
| 2229 | 1C 1dxz -0.059266 0.008439 0.326560 0.000579 0.030412 0.102680
|
|---|
| 2230 | 1C 1dyz -0.281376 -0.249985 -0.122867 -0.009739 -0.001790 0.007530
|
|---|
| 2231 | 1C 1dx2y2 -0.024469 -0.040252 -0.108071 0.004369 0.089878 0.269506
|
|---|
| 2232 | 1C 1dxy 0.089252 0.067250 -0.025505 -0.068806 0.034540 0.183316
|
|---|
| 2233 | 2C 1s -0.000467 0.000196 -0.000199 -0.006624 -0.035897 -0.000228
|
|---|
| 2234 | 2C 2s -0.009546 0.003890 -0.003781 -0.131139 -0.710916 -0.010392
|
|---|
| 2235 | 2C 1pz -0.105313 0.018175 -0.083258 0.051612 0.061588 0.032747
|
|---|
| 2236 | 2C 1px 0.031068 -0.006014 0.022824 0.032327 0.254673 -0.009798
|
|---|
| 2237 | 2C 1py 0.015780 -0.001593 0.014449 0.273043 -0.046911 0.224394
|
|---|
| 2238 | 2C 3s 0.040631 -0.018098 0.019366 0.560775 3.038486 0.012022
|
|---|
| 2239 | 2C 2pz 0.075951 0.002777 0.004778 -0.180785 -0.982611 -0.042381
|
|---|
| 2240 | 2C 2px -0.070650 0.018692 -0.020683 -0.683828 -3.706459 0.019502
|
|---|
| 2241 | 2C 2py -0.014708 0.001065 -0.001548 -0.011553 -0.052454 -0.301821
|
|---|
| 2242 | 2C 1dz2 -0.172647 0.114536 -0.085557 -0.002023 0.031016 0.008739
|
|---|
| 2243 | 2C 1dxz -0.365919 0.013664 -0.221691 -0.011367 0.013950 0.049295
|
|---|
| 2244 | 2C 1dyz 0.035254 0.358216 0.084750 -0.030939 -0.008807 0.090461
|
|---|
| 2245 | 2C 1dx2y2 0.106712 0.049630 0.073860 0.017415 0.058744 -0.019330
|
|---|
| 2246 | 2C 1dxy 0.057009 -0.102246 0.016235 -0.096347 0.022193 0.325444
|
|---|
| 2247 | 3C 1s 0.000351 -0.000266 -0.000021 -0.027789 0.023700 -0.000225
|
|---|
| 2248 | 3C 2s 0.007124 -0.005208 -0.000325 -0.550305 0.469122 -0.010459
|
|---|
| 2249 | 3C 1pz -0.027558 0.063459 0.057168 -0.052927 -0.061976 -0.066488
|
|---|
| 2250 | 3C 1px 0.003664 -0.015487 -0.016505 -0.040493 -0.264343 -0.183179
|
|---|
| 2251 | 3C 1py 0.004974 -0.011127 -0.010128 -0.263588 0.038280 -0.116581
|
|---|
| 2252 | 3C 3s -0.030278 0.024381 0.001227 2.352649 -2.005052 0.012068
|
|---|
| 2253 | 3C 2pz 0.022524 -0.007285 -0.006793 -0.015751 0.011861 0.089515
|
|---|
| 2254 | 3C 2px 0.013059 -0.011617 -0.000722 -1.567692 1.337041 0.250313
|
|---|
| 2255 | 3C 2py -0.034358 0.023403 0.003995 2.520108 -2.148309 0.150915
|
|---|
| 2256 | 3C 1dz2 0.044429 -0.128379 0.144405 0.014545 -0.013989 -0.014079
|
|---|
| 2257 | 3C 1dxz 0.012360 -0.093570 0.293357 -0.011117 0.030199 -0.048726
|
|---|
| 2258 | 3C 1dyz 0.128011 -0.271434 -0.010136 -0.027432 -0.014701 0.087300
|
|---|
| 2259 | 3C 1dx2y2 0.016953 -0.015122 -0.081801 0.038797 0.084121 -0.294960
|
|---|
| 2260 | 3C 1dxy -0.037540 0.091921 -0.050656 -0.069576 0.002921 0.140466
|
|---|
| 2261 | 4C 1s 0.000118 0.000107 0.000192 0.034415 0.012218 -0.000231
|
|---|
| 2262 | 4C 2s 0.002334 0.002291 0.003750 0.681397 0.241840 -0.010433
|
|---|
| 2263 | 4C 1pz 0.079947 -0.081722 0.026446 0.048813 0.061201 0.033735
|
|---|
| 2264 | 4C 1px -0.017396 0.020246 -0.005792 0.028939 0.267048 0.195038
|
|---|
| 2265 | 4C 1py -0.013438 0.014242 -0.002963 0.261281 -0.050526 -0.111282
|
|---|
| 2266 | 4C 3s -0.009774 -0.010259 -0.015039 -2.913257 -1.032551 0.012394
|
|---|
| 2267 | 4C 2pz -0.069258 0.006837 -0.008602 -0.922640 -0.327150 -0.047091
|
|---|
| 2268 | 4C 2px 0.012040 -0.006874 -0.009537 -1.613475 -0.573832 -0.265431
|
|---|
| 2269 | 4C 2py -0.000365 -0.009893 -0.018260 -3.170702 -1.125637 0.143926
|
|---|
| 2270 | 4C 1dz2 -0.114555 0.070785 -0.127104 -0.026420 -0.001304 -0.035306
|
|---|
| 2271 | 4C 1dxz -0.059308 -0.008762 -0.326245 0.004167 0.032639 -0.090451
|
|---|
| 2272 | 4C 1dyz -0.281289 0.249904 0.122833 -0.012901 -0.000315 0.001576
|
|---|
| 2273 | 4C 1dx2y2 -0.024449 0.039365 0.108770 0.002871 0.089498 -0.273706
|
|---|
| 2274 | 4C 1dxy 0.089255 -0.068139 0.024975 -0.068582 0.033705 -0.180517
|
|---|
| 2275 | 5C 1s -0.000455 0.000122 -0.000134 -0.006621 -0.035902 -0.000226
|
|---|
| 2276 | 5C 2s -0.009309 0.002416 -0.002849 -0.131103 -0.710921 -0.010431
|
|---|
| 2277 | 5C 1pz 0.105292 0.018391 -0.084257 -0.050890 -0.060768 0.031735
|
|---|
| 2278 | 5C 1px -0.031108 -0.003655 0.020616 -0.032522 -0.254851 -0.013611
|
|---|
| 2279 | 5C 1py -0.015782 -0.004192 0.011895 -0.273170 0.046800 0.224336
|
|---|
| 2280 | 5C 3s 0.038965 -0.008848 0.008946 0.559802 3.039378 0.011899
|
|---|
| 2281 | 5C 2pz -0.076048 -0.005884 0.013898 0.180709 0.982757 -0.044460
|
|---|
| 2282 | 5C 2px 0.070260 -0.014006 0.013777 0.683759 3.706396 0.011562
|
|---|
| 2283 | 5C 2py 0.014673 0.000517 -0.001059 0.011230 0.053210 -0.301938
|
|---|
| 2284 | 5C 1dz2 -0.172669 -0.114783 0.085792 -0.002000 0.029121 -0.034384
|
|---|
| 2285 | 5C 1dxz -0.365859 -0.013769 0.221662 -0.013507 0.011992 -0.035428
|
|---|
| 2286 | 5C 1dyz 0.035164 -0.358303 -0.085151 -0.027245 -0.011859 -0.083877
|
|---|
| 2287 | 5C 1dx2y2 0.106736 -0.050123 -0.073277 0.018580 0.058807 0.023983
|
|---|
| 2288 | 5C 1dxy 0.057030 0.101228 -0.017099 -0.096987 0.023422 -0.326995
|
|---|
| 2289 | 6H 1s -0.005767 0.004063 0.001195 0.479106 -0.408572 -0.007615
|
|---|
| 2290 | 6H 2s -0.010438 0.007330 0.002534 0.888395 -0.757672 -0.004003
|
|---|
| 2291 | 6H 1pz 0.047540 0.113821 0.103582 -0.006203 -0.008217 -0.029125
|
|---|
| 2292 | 6H 1px -0.012532 -0.030012 -0.027476 -0.031308 -0.003124 -0.079812
|
|---|
| 2293 | 6H 1py -0.007923 -0.017667 -0.016353 0.017138 -0.033236 -0.051948
|
|---|
| 2294 | 7H 1s -0.002029 -0.001128 -0.003966 -0.593393 -0.210827 -0.007595
|
|---|
| 2295 | 7H 2s -0.003762 -0.001928 -0.007571 -1.100300 -0.390789 -0.004040
|
|---|
| 2296 | 7H 1pz -0.140635 -0.146743 0.046698 -0.010702 0.000462 0.014539
|
|---|
| 2297 | 7H 1px 0.037183 0.038346 -0.012463 -0.025250 0.017298 0.085097
|
|---|
| 2298 | 7H 1py 0.021868 0.023123 -0.007556 -0.028699 -0.024798 -0.049626
|
|---|
| 2299 | 8H 1s 0.007881 -0.002691 0.002682 0.114224 0.619108 -0.007716
|
|---|
| 2300 | 8H 2s 0.014325 -0.005210 0.005015 0.211746 1.148038 -0.004033
|
|---|
| 2301 | 8H 1pz -0.188148 0.032802 -0.150410 -0.001774 0.014691 0.013658
|
|---|
| 2302 | 8H 1px 0.049864 -0.008792 0.039653 0.008533 0.037617 -0.006941
|
|---|
| 2303 | 8H 1py 0.029729 -0.005339 0.023567 -0.027760 0.005089 0.098405
|
|---|
| 2304 | 9H 1s -0.005757 0.003848 0.000904 0.479111 -0.408596 -0.007889
|
|---|
| 2305 | 9H 2s -0.010485 0.007310 0.001353 0.888501 -0.757581 -0.004329
|
|---|
| 2306 | 9H 1pz -0.047498 0.113823 0.103679 0.004177 0.008704 -0.029147
|
|---|
| 2307 | 9H 1px 0.012511 -0.029822 -0.027111 0.031833 0.003006 -0.081761
|
|---|
| 2308 | 9H 1py 0.007910 -0.018140 -0.016275 -0.016824 0.033165 -0.048803
|
|---|
| 2309 | 10H 1s -0.002026 -0.001311 -0.003866 -0.593335 -0.210878 -0.007931
|
|---|
| 2310 | 10H 2s -0.003671 -0.002589 -0.006924 -1.100224 -0.390872 -0.004130
|
|---|
| 2311 | 10H 1pz 0.140602 -0.146640 0.046747 0.011302 -0.002229 0.015483
|
|---|
| 2312 | 10H 1px -0.037186 0.038715 -0.012305 0.025088 -0.016834 0.086733
|
|---|
| 2313 | 10H 1py -0.021860 0.023088 -0.007063 0.028611 0.025068 -0.046402
|
|---|
| 2314 | 11H 1s 0.007933 -0.002764 0.003080 0.114263 0.619045 -0.007831
|
|---|
| 2315 | 11H 2s 0.014396 -0.004888 0.005650 0.211763 1.147971 -0.004238
|
|---|
| 2316 | 11H 1pz 0.188126 0.032907 -0.150497 0.003073 -0.013172 0.014609
|
|---|
| 2317 | 11H 1px -0.049869 -0.008462 0.039300 -0.008867 -0.038018 -0.003335
|
|---|
| 2318 | 11H 1py -0.029731 -0.005056 0.023824 0.027548 -0.005318 0.098456
|
|---|
| 2319 | 72 73 74 75 76 77
|
|---|
| 2320 | 1.76088 1.81761 1.89360 1.92663 1.92668 1.97343
|
|---|
| 2321 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 2322 | -------- -------- -------- -------- -------- --------
|
|---|
| 2323 | 0C 1s -0.005849 -0.006524 -0.086613 0.003792 -0.002906 -0.014106
|
|---|
| 2324 | 0C 2s -0.260151 0.238896 -1.122344 0.172583 -0.127464 0.427709
|
|---|
| 2325 | 0C 1pz 0.002381 0.000430 -0.000573 -0.040032 -0.055725 -0.018217
|
|---|
| 2326 | 0C 1px -0.018792 0.042136 -0.066477 -0.082491 -0.174965 0.058779
|
|---|
| 2327 | 0C 1py 0.046448 -0.067969 0.107589 -0.116889 -0.061242 -0.213877
|
|---|
| 2328 | 0C 3s 0.301137 -0.037680 10.912157 -0.593488 0.449920 -0.000270
|
|---|
| 2329 | 0C 2pz -0.004316 -0.001022 0.035200 0.102894 0.139035 0.058503
|
|---|
| 2330 | 0C 2px -0.063789 -0.094943 3.647937 0.352430 0.343689 -0.064569
|
|---|
| 2331 | 0C 2py 0.080785 0.153215 -5.870515 0.063967 0.314702 0.478692
|
|---|
| 2332 | 0C 1dz2 -0.330496 0.053027 0.047557 0.193884 -0.141018 0.124369
|
|---|
| 2333 | 0C 1dxz 0.134713 -0.111752 -0.031764 -0.005609 -0.005097 -0.010764
|
|---|
| 2334 | 0C 1dyz 0.084429 -0.070764 -0.019387 0.010174 0.007776 -0.065566
|
|---|
| 2335 | 0C 1dx2y2 -0.057500 -0.131818 -0.013814 0.125553 -0.141941 0.187381
|
|---|
| 2336 | 0C 1dxy -0.085347 -0.269013 -0.028485 0.315423 -0.205375 -0.000472
|
|---|
| 2337 | 1C 1s -0.005847 -0.006524 0.086601 0.004276 0.002045 0.012508
|
|---|
| 2338 | 1C 2s -0.260213 0.238851 1.122390 0.195163 0.088240 -0.379080
|
|---|
| 2339 | 1C 1pz 0.011002 -0.020108 -0.031819 -0.001482 -0.039318 0.033014
|
|---|
| 2340 | 1C 1px 0.013942 -0.035005 -0.055232 0.054267 -0.196926 0.000806
|
|---|
| 2341 | 1C 1py 0.046909 -0.069010 -0.109336 -0.099968 0.079104 0.208357
|
|---|
| 2342 | 1C 3s 0.301503 -0.037783-10.910456 -0.670006 -0.314925 0.000055
|
|---|
| 2343 | 1C 2pz 0.027741 0.045336 1.734589 -0.073889 0.067466 -0.053215
|
|---|
| 2344 | 1C 2px 0.055270 0.078831 3.031887 -0.273263 0.443252 0.085984
|
|---|
| 2345 | 1C 2py 0.082208 0.155268 5.963627 -0.013495 -0.308721 -0.480624
|
|---|
| 2346 | 1C 1dz2 -0.322993 0.087882 -0.050852 0.176466 0.081366 -0.119008
|
|---|
| 2347 | 1C 1dxz 0.149658 -0.042980 0.024226 -0.088881 -0.025460 -0.022889
|
|---|
| 2348 | 1C 1dyz 0.115059 0.070528 0.004103 -0.165728 -0.072191 0.047145
|
|---|
| 2349 | 1C 1dx2y2 -0.065204 -0.166915 0.017909 0.195869 0.128570 -0.240904
|
|---|
| 2350 | 1C 1dxy 0.030072 0.260118 -0.033607 -0.300423 -0.105636 -0.089691
|
|---|
| 2351 | 2C 1s -0.005824 -0.006529 -0.086602 0.000504 0.004517 0.001601
|
|---|
| 2352 | 2C 2s -0.259795 0.239012 -1.122937 0.022585 0.210595 -0.048496
|
|---|
| 2353 | 2C 1pz 0.011306 -0.020450 0.032503 -0.034951 -0.013798 -0.016690
|
|---|
| 2354 | 2C 1px 0.047995 -0.077355 0.122610 0.005012 -0.067200 0.031585
|
|---|
| 2355 | 2C 1py -0.008256 -0.001031 0.001732 -0.230314 0.023547 -0.158706
|
|---|
| 2356 | 2C 3s 0.299220 -0.038113 10.911302 -0.078202 -0.711225 0.000247
|
|---|
| 2357 | 2C 2pz 0.028199 0.045950 -1.768044 0.079108 -0.052289 0.059178
|
|---|
| 2358 | 2C 2px 0.100664 0.174270 -6.679813 -0.046938 -0.165530 -0.074384
|
|---|
| 2359 | 2C 2py 0.013604 0.002599 -0.094286 0.582572 -0.064897 0.499293
|
|---|
| 2360 | 2C 1dz2 -0.322670 0.089307 0.050709 0.023474 0.190878 -0.040070
|
|---|
| 2361 | 2C 1dxz 0.173108 0.044807 -0.013884 -0.015823 -0.206641 -0.044712
|
|---|
| 2362 | 2C 1dyz 0.078877 -0.065688 -0.018679 0.011922 -0.004010 -0.106675
|
|---|
| 2363 | 2C 1dx2y2 0.061906 0.308228 0.038547 -0.044490 -0.388686 0.034871
|
|---|
| 2364 | 2C 1dxy -0.032435 0.026374 0.006025 0.043774 -0.015786 -0.409958
|
|---|
| 2365 | 3C 1s -0.005855 -0.006524 0.086609 -0.003792 0.002904 -0.014105
|
|---|
| 2366 | 3C 2s -0.260236 0.238868 1.122302 -0.172540 0.127533 0.427721
|
|---|
| 2367 | 3C 1pz 0.002903 -0.000480 -0.000605 -0.040066 -0.055680 0.018234
|
|---|
| 2368 | 3C 1px 0.033418 -0.042270 -0.066568 -0.082585 -0.174871 -0.058724
|
|---|
| 2369 | 3C 1py -0.037334 0.067872 0.107531 -0.116951 -0.061179 0.213911
|
|---|
| 2370 | 3C 3s 0.301921 -0.037612-10.911836 0.593382 -0.449960 -0.000433
|
|---|
| 2371 | 3C 2pz -0.002679 0.001255 0.035891 0.103277 0.138646 -0.058483
|
|---|
| 2372 | 3C 2px 0.043908 0.095376 3.649472 0.353164 0.343281 0.064723
|
|---|
| 2373 | 3C 2py -0.092560 -0.152816 -5.869442 0.064365 0.314362 -0.478930
|
|---|
| 2374 | 3C 1dz2 -0.330410 0.053027 -0.047574 -0.193890 0.141017 0.124322
|
|---|
| 2375 | 3C 1dxz 0.139039 -0.111784 0.031821 0.005569 0.005153 -0.010809
|
|---|
| 2376 | 3C 1dyz 0.077764 -0.070679 0.019277 -0.010116 -0.007908 -0.065576
|
|---|
| 2377 | 3C 1dx2y2 -0.034201 -0.132051 0.013675 -0.125755 0.142127 0.187322
|
|---|
| 2378 | 3C 1dxy -0.096805 -0.268914 0.028544 -0.315335 0.205255 -0.000593
|
|---|
| 2379 | 4C 1s -0.005841 -0.006524 -0.086611 -0.004286 -0.002034 0.012504
|
|---|
| 2380 | 4C 2s -0.260128 0.238888 -1.122463 -0.194997 -0.088428 -0.379228
|
|---|
| 2381 | 4C 1pz -0.013720 0.020138 -0.031807 -0.001443 -0.039367 -0.033008
|
|---|
| 2382 | 4C 1px -0.029512 0.035167 -0.055185 0.054352 -0.197014 -0.000712
|
|---|
| 2383 | 4C 1py -0.038187 0.068943 -0.109352 -0.099910 0.079036 -0.208463
|
|---|
| 2384 | 4C 3s 0.300763 -0.037702 10.911529 0.670327 0.314662 0.000569
|
|---|
| 2385 | 4C 2pz -0.024202 -0.045369 1.734797 -0.073996 0.067722 0.053225
|
|---|
| 2386 | 4C 2px -0.034457 -0.078887 3.032953 -0.273069 0.443300 -0.086029
|
|---|
| 2387 | 4C 2py -0.094409 -0.155371 5.963375 -0.013753 -0.308552 0.480995
|
|---|
| 2388 | 4C 1dz2 -0.321224 0.087868 0.050840 -0.176438 -0.081357 -0.119092
|
|---|
| 2389 | 4C 1dxz 0.157280 -0.043085 -0.024282 0.088798 0.025548 -0.022839
|
|---|
| 2390 | 4C 1dyz 0.115325 0.070536 -0.004096 0.165667 0.072311 0.047136
|
|---|
| 2391 | 4C 1dx2y2 -0.043585 -0.167058 -0.017913 -0.195927 -0.128510 -0.240912
|
|---|
| 2392 | 4C 1dxy 0.044543 0.259982 0.033610 0.300387 0.105698 -0.089676
|
|---|
| 2393 | 5C 1s -0.005833 -0.006532 0.086611 -0.000494 -0.004527 0.001603
|
|---|
| 2394 | 5C 2s -0.259887 0.239025 1.122977 -0.022757 -0.210394 -0.048549
|
|---|
| 2395 | 5C 1pz -0.013873 0.020483 0.032497 -0.034990 -0.013754 0.016678
|
|---|
| 2396 | 5C 1px -0.047063 0.077371 0.122590 0.004929 -0.067098 -0.031615
|
|---|
| 2397 | 5C 1py -0.009575 0.001207 0.001730 -0.230372 0.023619 0.158656
|
|---|
| 2398 | 5C 3s 0.300186 -0.037634-10.912680 0.077965 0.711489 -0.000091
|
|---|
| 2399 | 5C 2pz -0.024686 -0.046015 -1.768441 0.079225 -0.052564 -0.059150
|
|---|
| 2400 | 5C 2px -0.101420 -0.174209 -6.680026 -0.046755 -0.165657 0.074317
|
|---|
| 2401 | 5C 2py 0.010440 -0.002762 -0.095585 0.582300 -0.064960 -0.499145
|
|---|
| 2402 | 5C 1dz2 -0.320962 0.089301 -0.050711 -0.023475 -0.190839 -0.040131
|
|---|
| 2403 | 5C 1dxz 0.176482 0.044752 0.014042 0.015917 0.206552 -0.044706
|
|---|
| 2404 | 5C 1dyz 0.085770 -0.065773 0.018723 -0.011883 0.003955 -0.106668
|
|---|
| 2405 | 5C 1dx2y2 0.060185 0.308207 -0.038563 0.044496 0.388700 0.034724
|
|---|
| 2406 | 5C 1dxy -0.006483 0.026163 -0.006072 -0.043697 0.015681 -0.409992
|
|---|
| 2407 | 6H 1s -0.197507 -0.241618 0.441560 0.371199 -0.269786 0.028483
|
|---|
| 2408 | 6H 2s -0.102335 0.029483 1.507504 -0.050066 0.039027 -0.163348
|
|---|
| 2409 | 6H 1pz 0.001442 0.000485 -0.000518 0.003404 0.006724 -0.030494
|
|---|
| 2410 | 6H 1px 0.028516 0.051821 -0.031925 -0.057688 0.066422 -0.116028
|
|---|
| 2411 | 6H 1py -0.038722 -0.083461 0.051429 0.119163 -0.071524 0.000656
|
|---|
| 2412 | 7H 1s -0.197517 -0.241571 -0.441451 0.419890 0.185390 -0.025140
|
|---|
| 2413 | 7H 2s -0.102328 0.029605 -1.507496 -0.056589 -0.027670 0.144757
|
|---|
| 2414 | 7H 1pz -0.012697 -0.024705 -0.014794 0.035893 0.020128 -0.036015
|
|---|
| 2415 | 7H 1px -0.024428 -0.043082 -0.026694 0.056715 0.048178 -0.151731
|
|---|
| 2416 | 7H 1py -0.039465 -0.084777 -0.052205 0.133318 0.046064 0.024028
|
|---|
| 2417 | 8H 1s -0.197875 -0.241533 0.440394 0.048657 0.457447 -0.003265
|
|---|
| 2418 | 8H 2s -0.103137 0.029471 1.507507 -0.006599 -0.059166 0.018494
|
|---|
| 2419 | 8H 1pz -0.012778 -0.025166 0.014693 0.007986 0.040320 -0.037458
|
|---|
| 2420 | 8H 1px -0.046207 -0.094948 0.058266 0.015398 0.157037 0.006152
|
|---|
| 2421 | 8H 1py -0.004570 -0.001312 0.000967 0.024234 -0.000258 -0.247924
|
|---|
| 2422 | 9H 1s -0.197465 -0.241612 -0.441573 -0.371230 0.269728 0.028308
|
|---|
| 2423 | 9H 2s -0.102215 0.029513 -1.507496 0.050068 -0.039025 -0.163328
|
|---|
| 2424 | 9H 1pz 0.000863 -0.000537 -0.000550 0.003310 0.006848 0.030507
|
|---|
| 2425 | 9H 1px -0.022046 -0.051932 -0.031957 -0.057806 0.066540 0.115983
|
|---|
| 2426 | 9H 1py 0.042752 0.083394 0.051411 0.119088 -0.071448 -0.000571
|
|---|
| 2427 | 10H 1s -0.197549 -0.241577 0.441441 -0.419916 -0.185370 -0.025155
|
|---|
| 2428 | 10H 2s -0.102437 0.029561 1.507501 0.056525 0.027765 0.144833
|
|---|
| 2429 | 10H 1pz 0.011509 0.024715 -0.014784 0.035935 0.020058 0.036043
|
|---|
| 2430 | 10H 1px 0.017599 0.043152 -0.026652 0.056765 0.048150 0.151737
|
|---|
| 2431 | 10H 1py 0.043287 0.084729 -0.052234 0.133260 0.046131 -0.024032
|
|---|
| 2432 | 11H 1s -0.197857 -0.241532 -0.440409 -0.048619 -0.457470 -0.003152
|
|---|
| 2433 | 11H 2s -0.103042 0.029451 -1.507484 0.006675 0.059095 0.018423
|
|---|
| 2434 | 11H 1pz 0.011673 0.025188 0.014713 0.007946 0.040411 0.037430
|
|---|
| 2435 | 11H 1px 0.046608 0.094929 0.058279 0.015432 0.156993 -0.006222
|
|---|
| 2436 | 11H 1py -0.003273 0.001410 0.000939 0.024158 -0.000170 0.247952
|
|---|
| 2437 | 78 79 80 81 82 83
|
|---|
| 2438 | 1.97345 1.98106 1.98109 2.02682 2.07796 2.07805
|
|---|
| 2439 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 2440 | -------- -------- -------- -------- -------- --------
|
|---|
| 2441 | 0C 1s 0.006286 -0.000153 0.000127 -0.000003 -0.011361 -0.004473
|
|---|
| 2442 | 0C 2s -0.190964 -0.002271 0.001285 0.000094 -0.509271 -0.200188
|
|---|
| 2443 | 0C 1pz -0.043766 0.034754 0.046570 0.001218 -0.027319 0.066091
|
|---|
| 2444 | 0C 1px -0.169954 -0.009679 -0.012307 -0.000325 -0.191694 0.137409
|
|---|
| 2445 | 0C 1py 0.005847 -0.005419 -0.007434 -0.000249 0.146924 0.190417
|
|---|
| 2446 | 0C 3s 0.000928 0.019915 -0.016101 0.000217 -0.364613 -0.142132
|
|---|
| 2447 | 0C 2pz 0.137134 0.247006 0.329491 -0.569491 0.096796 -0.237389
|
|---|
| 2448 | 0C 2px 0.480786 -0.058015 -0.091580 0.150032 0.601563 -0.526491
|
|---|
| 2449 | 0C 2py 0.067026 -0.048238 -0.043066 0.089875 -0.388466 -0.629260
|
|---|
| 2450 | 0C 1dz2 -0.054235 -0.147369 0.113481 -0.002500 -0.316619 -0.124604
|
|---|
| 2451 | 0C 1dxz 0.079924 -0.110770 0.301330 -0.152754 0.214736 0.063800
|
|---|
| 2452 | 0C 1dyz -0.087007 -0.304070 -0.124725 0.246515 0.116080 0.077679
|
|---|
| 2453 | 0C 1dx2y2 0.321602 -0.015495 -0.101715 0.079196 0.113197 -0.067357
|
|---|
| 2454 | 0C 1dxy -0.198702 0.103633 -0.020144 -0.040790 0.136421 0.108543
|
|---|
| 2455 | 1C 1s 0.009076 0.000156 -0.000136 0.000029 -0.009524 0.007622
|
|---|
| 2456 | 1C 2s -0.274843 0.002138 -0.001944 0.000111 -0.427634 0.341219
|
|---|
| 2457 | 1C 1pz 0.054091 0.022712 -0.053437 -0.001238 0.070665 -0.009284
|
|---|
| 2458 | 1C 1px 0.173064 -0.006694 0.014138 0.000289 0.214513 0.098246
|
|---|
| 2459 | 1C 1py 0.054637 -0.003567 0.008751 0.000245 0.090490 -0.222781
|
|---|
| 2460 | 1C 3s -0.001016 -0.019121 0.016073 -0.001144 -0.308567 0.243099
|
|---|
| 2461 | 1C 2pz -0.133276 0.165183 -0.380983 0.569758 -0.218364 0.005808
|
|---|
| 2462 | 1C 2px -0.479286 -0.036120 0.094791 -0.149466 -0.709257 -0.400285
|
|---|
| 2463 | 1C 2py -0.045139 -0.015794 0.050247 -0.089116 -0.204828 0.705348
|
|---|
| 2464 | 1C 1dz2 -0.051407 0.031243 0.170313 -0.126084 -0.280365 0.233640
|
|---|
| 2465 | 1C 1dxz 0.134105 0.228642 0.232504 -0.108085 0.158036 -0.082213
|
|---|
| 2466 | 1C 1dyz 0.038919 -0.278216 0.178157 -0.238890 0.029473 -0.022151
|
|---|
| 2467 | 1C 1dx2y2 0.248727 -0.104333 -0.037365 -0.005857 0.142515 0.009701
|
|---|
| 2468 | 1C 1dxy 0.218557 0.035437 -0.091481 0.085826 -0.120687 0.178886
|
|---|
| 2469 | 2C 1s -0.015369 -0.000146 0.000133 -0.000027 0.001805 0.012055
|
|---|
| 2470 | 2C 2s 0.465549 -0.001325 0.001657 0.000022 0.081274 0.540904
|
|---|
| 2471 | 2C 1pz -0.061653 -0.057754 0.006867 0.001205 -0.043543 -0.056306
|
|---|
| 2472 | 2C 1px -0.222806 0.015209 -0.001984 -0.000403 -0.022470 -0.234050
|
|---|
| 2473 | 2C 1py -0.019812 0.009321 -0.001073 -0.000153 -0.239024 0.032652
|
|---|
| 2474 | 2C 3s 0.000920 0.017250 -0.016730 0.001003 0.059651 0.389922
|
|---|
| 2475 | 2C 2pz 0.130436 -0.411789 0.051562 -0.569718 0.149206 0.157297
|
|---|
| 2476 | 2C 2px 0.460440 0.095539 -0.002918 0.149236 0.054506 0.670434
|
|---|
| 2477 | 2C 2py 0.058804 0.063667 -0.007192 0.089833 0.857715 -0.119314
|
|---|
| 2478 | 2C 1dz2 0.122674 0.157472 0.072002 0.128715 0.046866 0.362932
|
|---|
| 2479 | 2C 1dxz -0.087928 0.291903 -0.067852 0.260823 -0.031630 -0.109527
|
|---|
| 2480 | 2C 1dyz -0.036933 0.033222 0.352609 -0.007776 -0.050531 -0.126777
|
|---|
| 2481 | 2C 1dx2y2 -0.070065 -0.076448 0.071231 -0.073044 0.041670 0.225625
|
|---|
| 2482 | 2C 1dxy -0.038222 -0.062319 -0.085475 -0.045322 -0.108368 0.058050
|
|---|
| 2483 | 3C 1s 0.006299 0.000151 -0.000130 -0.000007 0.011362 0.004471
|
|---|
| 2484 | 3C 2s -0.190780 0.002303 -0.001349 0.000059 0.509316 0.200128
|
|---|
| 2485 | 3C 1pz 0.043774 0.034749 0.046568 -0.001229 -0.027339 0.066080
|
|---|
| 2486 | 3C 1px 0.169943 -0.009705 -0.012302 0.000290 -0.191744 0.137395
|
|---|
| 2487 | 3C 1py -0.005821 -0.005413 -0.007450 0.000205 0.146902 0.190401
|
|---|
| 2488 | 3C 3s -0.000761 -0.019848 0.016353 0.000135 0.364579 0.142077
|
|---|
| 2489 | 3C 2pz -0.137115 0.246913 0.329544 0.569538 0.097131 -0.237240
|
|---|
| 2490 | 3C 2px -0.480096 -0.058036 -0.091598 -0.150033 0.602223 -0.526415
|
|---|
| 2491 | 3C 2py -0.068328 -0.048236 -0.042840 -0.089701 -0.388100 -0.629096
|
|---|
| 2492 | 3C 1dz2 -0.054292 0.147407 -0.113467 -0.002474 0.316635 0.124598
|
|---|
| 2493 | 3C 1dxz 0.079869 0.110766 -0.301310 -0.152698 -0.214773 -0.063780
|
|---|
| 2494 | 3C 1dyz -0.087004 0.304068 0.124729 0.246565 -0.116027 -0.077619
|
|---|
| 2495 | 3C 1dx2y2 0.321475 0.015489 0.101668 0.079257 -0.113253 0.067384
|
|---|
| 2496 | 3C 1dxy -0.198960 -0.103601 0.020142 -0.040688 -0.136428 -0.108510
|
|---|
| 2497 | 4C 1s 0.009060 -0.000151 0.000136 0.000029 0.009526 -0.007620
|
|---|
| 2498 | 4C 2s -0.274965 -0.002076 0.001999 0.000109 0.427649 -0.341173
|
|---|
| 2499 | 4C 1pz -0.054061 0.022722 -0.053434 0.001226 0.070679 -0.009284
|
|---|
| 2500 | 4C 1px -0.172891 -0.006674 0.014143 -0.000396 0.214570 0.098222
|
|---|
| 2501 | 4C 1py -0.054721 -0.003564 0.008772 -0.000189 0.090468 -0.222756
|
|---|
| 2502 | 4C 3s 0.001050 0.018868 -0.016148 -0.001185 0.308840 -0.242974
|
|---|
| 2503 | 4C 2pz 0.133500 0.165182 -0.381023 -0.569720 -0.218430 0.005718
|
|---|
| 2504 | 4C 2px 0.479434 -0.036283 0.094785 0.149649 -0.709047 -0.400202
|
|---|
| 2505 | 4C 2py 0.046324 -0.015912 0.050163 0.088997 -0.205074 0.705217
|
|---|
| 2506 | 4C 1dz2 -0.051346 -0.031204 -0.170281 -0.126091 0.280365 -0.233614
|
|---|
| 2507 | 4C 1dxz 0.134058 -0.228686 -0.232501 -0.108132 -0.158087 0.082223
|
|---|
| 2508 | 4C 1dyz 0.038959 0.278240 -0.178198 -0.238856 -0.029490 0.022115
|
|---|
| 2509 | 4C 1dx2y2 0.248687 0.104333 0.037366 -0.005847 -0.142537 -0.009686
|
|---|
| 2510 | 4C 1dxy 0.218706 -0.035505 0.091459 0.085806 0.120682 -0.178806
|
|---|
| 2511 | 5C 1s -0.015350 0.000145 -0.000129 -0.000024 -0.001807 -0.012056
|
|---|
| 2512 | 5C 2s 0.465867 0.001250 -0.001641 0.000044 -0.081330 -0.540849
|
|---|
| 2513 | 5C 1pz 0.061640 -0.057765 0.006866 -0.001202 -0.043552 -0.056316
|
|---|
| 2514 | 5C 1px 0.222875 0.015185 -0.001989 0.000416 -0.022485 -0.234034
|
|---|
| 2515 | 5C 1py 0.019621 0.009320 -0.001092 0.000221 -0.239051 0.032592
|
|---|
| 2516 | 5C 3s -0.001446 -0.017071 0.016544 0.001153 -0.059889 -0.390068
|
|---|
| 2517 | 5C 2pz -0.130756 -0.411821 0.051526 0.569650 0.149273 0.157433
|
|---|
| 2518 | 5C 2px -0.461677 0.095737 -0.003011 -0.149311 0.054670 0.670427
|
|---|
| 2519 | 5C 2py -0.058482 0.063675 -0.007254 -0.089948 0.857342 -0.119174
|
|---|
| 2520 | 5C 1dz2 0.122721 -0.157481 -0.071981 0.128719 -0.046880 -0.362883
|
|---|
| 2521 | 5C 1dxz -0.088053 -0.291947 0.067858 0.260826 0.031661 0.109581
|
|---|
| 2522 | 5C 1dyz -0.036965 -0.033197 -0.352629 -0.007777 0.050559 0.126787
|
|---|
| 2523 | 5C 1dx2y2 -0.070256 0.076471 -0.071261 -0.072913 -0.041703 -0.225602
|
|---|
| 2524 | 5C 1dxy -0.038229 0.062297 0.085498 -0.045304 0.108324 -0.058006
|
|---|
| 2525 | 6H 1s -0.012372 -0.000087 -0.000808 -0.000016 0.135339 0.053235
|
|---|
| 2526 | 6H 2s 0.073110 0.002792 -0.002104 -0.000040 0.226988 0.089307
|
|---|
| 2527 | 6H 1pz -0.067375 -0.179534 -0.239829 0.274206 -0.027288 0.069632
|
|---|
| 2528 | 6H 1px -0.172281 0.047446 0.063091 -0.072229 -0.085843 0.189109
|
|---|
| 2529 | 6H 1py -0.139917 0.028123 0.037527 -0.043197 -0.031166 0.126756
|
|---|
| 2530 | 7H 1s -0.018138 -0.000492 0.000699 0.000015 0.113581 -0.090659
|
|---|
| 2531 | 7H 2s 0.104911 -0.002744 0.002424 -0.000151 0.190272 -0.152084
|
|---|
| 2532 | 7H 1pz 0.020883 -0.117897 0.275445 -0.274256 0.027903 0.026930
|
|---|
| 2533 | 7H 1px 0.158673 0.031070 -0.072292 0.072110 0.144493 0.166822
|
|---|
| 2534 | 7H 1py -0.132845 0.018508 -0.043279 0.043123 -0.063132 -0.107431
|
|---|
| 2535 | 8H 1s 0.030748 0.001890 -0.000466 0.000118 -0.021550 -0.143669
|
|---|
| 2536 | 8H 2s -0.177733 0.002278 -0.002286 -0.000079 -0.036057 -0.240712
|
|---|
| 2537 | 8H 1pz 0.013342 0.297588 -0.035610 0.274285 -0.036619 0.000043
|
|---|
| 2538 | 8H 1px 0.066525 -0.077426 0.009311 -0.071806 0.010118 -0.021398
|
|---|
| 2539 | 8H 1py -0.024889 -0.046848 0.005399 -0.043254 -0.249866 0.037351
|
|---|
| 2540 | 9H 1s -0.012792 0.000126 0.000833 0.000116 -0.135352 -0.053199
|
|---|
| 2541 | 9H 2s 0.072959 -0.002814 0.002143 -0.000062 -0.227005 -0.089241
|
|---|
| 2542 | 9H 1pz 0.067329 -0.179461 -0.239873 -0.274222 -0.027348 0.069587
|
|---|
| 2543 | 9H 1px 0.172163 0.047455 0.063091 0.072276 -0.085989 0.189024
|
|---|
| 2544 | 9H 1py 0.140090 0.028081 0.037492 0.043119 -0.031289 0.126789
|
|---|
| 2545 | 10H 1s -0.018165 0.000519 -0.000679 0.000023 -0.113627 0.090610
|
|---|
| 2546 | 10H 2s 0.105187 0.002684 -0.002458 -0.000157 -0.190340 0.152055
|
|---|
| 2547 | 10H 1pz -0.020875 -0.117907 0.275452 0.274238 0.027949 0.026959
|
|---|
| 2548 | 10H 1px -0.158671 0.031086 -0.072292 -0.072120 0.144569 0.166740
|
|---|
| 2549 | 10H 1py 0.132887 0.018483 -0.043300 -0.043120 -0.063185 -0.107387
|
|---|
| 2550 | 11H 1s 0.030862 -0.001856 0.000477 -0.000001 0.021609 0.143673
|
|---|
| 2551 | 11H 2s -0.178070 -0.002249 0.002257 -0.000048 0.036138 0.240744
|
|---|
| 2552 | 11H 1pz -0.013355 0.297608 -0.035586 -0.274229 -0.036645 0.000015
|
|---|
| 2553 | 11H 1px -0.066597 -0.077470 0.009303 0.071878 0.010147 -0.021386
|
|---|
| 2554 | 11H 1py 0.024878 -0.046834 0.005402 0.043256 -0.249872 0.037208
|
|---|
| 2555 | 84 85 86 87 88 89
|
|---|
| 2556 | 2.29901 2.29908 2.36010 2.36017 2.37037 2.41401
|
|---|
| 2557 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 2558 | -------- -------- -------- -------- -------- --------
|
|---|
| 2559 | 0C 1s -0.000005 0.000012 -0.001053 0.008926 -0.000038 0.000061
|
|---|
| 2560 | 0C 2s -0.000038 -0.000764 -0.054041 0.457963 -0.000895 0.000437
|
|---|
| 2561 | 0C 1pz -0.045783 -0.104145 -0.034643 -0.004470 -0.049218 0.002081
|
|---|
| 2562 | 0C 1px 0.012292 0.027119 -0.095049 -0.022527 0.012724 0.005699
|
|---|
| 2563 | 0C 1py 0.007313 0.016314 -0.062222 0.010803 0.007778 0.003708
|
|---|
| 2564 | 0C 3s 0.000138 0.001611 0.181610 -1.536576 0.006287 -0.003518
|
|---|
| 2565 | 0C 2pz -0.041693 -0.093994 0.143540 0.013617 -0.043230 0.037602
|
|---|
| 2566 | 0C 2px 0.009912 0.024058 0.431819 -0.254307 0.012036 0.103859
|
|---|
| 2567 | 0C 2py 0.005903 0.014069 0.190120 0.512744 0.002725 0.065668
|
|---|
| 2568 | 0C 1dz2 -0.294027 0.129021 -0.015018 0.120915 0.001852 0.000094
|
|---|
| 2569 | 0C 1dxz -0.437366 0.159947 -0.015415 0.047850 0.110896 -0.024169
|
|---|
| 2570 | 0C 1dyz -0.246865 0.161651 0.008842 0.035588 -0.179682 0.037203
|
|---|
| 2571 | 0C 1dx2y2 0.083672 -0.020586 -0.066274 0.164710 -0.057893 -0.130523
|
|---|
| 2572 | 0C 1dxy 0.147589 -0.074375 -0.017763 0.348350 0.029446 0.064219
|
|---|
| 2573 | 1C 1s 0.000004 -0.000014 0.008251 -0.003551 0.000013 0.000061
|
|---|
| 2574 | 1C 2s -0.000535 0.000872 0.423755 -0.181939 0.000597 0.000086
|
|---|
| 2575 | 1C 1pz 0.067156 -0.091853 0.012224 0.014241 -0.049213 -0.001078
|
|---|
| 2576 | 1C 1px -0.017788 0.023859 0.049265 0.091125 0.012592 -0.005734
|
|---|
| 2577 | 1C 1py -0.010438 0.014454 -0.006081 -0.060244 0.007630 0.003300
|
|---|
| 2578 | 1C 3s 0.001490 -0.001791 -1.421556 0.611115 -0.004117 -0.002204
|
|---|
| 2579 | 1C 2pz 0.060379 -0.082814 0.103250 -0.125242 -0.041918 -0.019322
|
|---|
| 2580 | 1C 2px -0.016254 0.021022 0.063353 -0.489612 0.012568 -0.109940
|
|---|
| 2581 | 1C 2py -0.009883 0.013693 0.548580 0.023107 0.009932 0.061430
|
|---|
| 2582 | 1C 1dz2 -0.147988 -0.077635 0.070483 -0.034597 -0.092077 -0.009700
|
|---|
| 2583 | 1C 1dxz -0.432943 -0.290633 -0.039621 -0.000751 -0.078639 -0.043276
|
|---|
| 2584 | 1C 1dyz 0.231168 0.226787 -0.129820 0.055564 -0.173787 -0.001998
|
|---|
| 2585 | 1C 1dx2y2 0.153679 0.114723 0.180454 -0.124120 -0.004014 -0.121421
|
|---|
| 2586 | 1C 1dxy 0.014953 -0.010682 -0.295188 0.095474 0.062421 -0.080709
|
|---|
| 2587 | 2C 1s 0.000009 0.000008 -0.007199 -0.005393 -0.000062 0.000020
|
|---|
| 2588 | 2C 2s 0.000638 -0.000047 -0.369537 -0.275953 -0.000212 0.000041
|
|---|
| 2589 | 2C 1pz 0.113095 0.012250 -0.014382 0.010356 -0.049124 -0.000926
|
|---|
| 2590 | 2C 1px -0.029703 -0.003170 -0.012780 -0.017247 0.012958 0.000322
|
|---|
| 2591 | 2C 1py -0.017679 -0.002221 -0.071129 0.094570 0.007552 -0.006030
|
|---|
| 2592 | 2C 3s -0.002239 -0.000283 1.239994 0.926517 0.005552 -0.000809
|
|---|
| 2593 | 2C 2pz 0.102122 0.011482 -0.075717 -0.144018 -0.043686 -0.017633
|
|---|
| 2594 | 2C 2px -0.026089 -0.002767 -0.459612 -0.311572 0.008126 0.006602
|
|---|
| 2595 | 2C 2py -0.015479 0.000520 0.285002 -0.394857 0.006240 -0.122639
|
|---|
| 2596 | 2C 1dz2 -0.041881 0.152108 -0.059730 -0.048712 -0.093492 -0.009748
|
|---|
| 2597 | 2C 1dxz -0.044960 -0.061511 0.120197 0.080931 -0.189992 -0.019299
|
|---|
| 2598 | 2C 1dyz -0.064513 0.608215 -0.014970 -0.026728 0.005683 -0.039455
|
|---|
| 2599 | 2C 1dx2y2 0.002139 0.108016 0.298708 0.227550 0.052794 0.009838
|
|---|
| 2600 | 2C 1dxy 0.025750 -0.157046 0.046221 -0.030538 0.033063 -0.146048
|
|---|
| 2601 | 3C 1s -0.000010 -0.000001 -0.001039 0.008931 0.000037 -0.000033
|
|---|
| 2602 | 3C 2s -0.000098 -0.000875 -0.053940 0.457995 0.000180 0.000015
|
|---|
| 2603 | 3C 1pz 0.045858 0.104126 0.034620 0.004336 -0.049230 0.002139
|
|---|
| 2604 | 3C 1px -0.012254 -0.027112 0.095054 0.022376 0.012632 0.005742
|
|---|
| 2605 | 3C 1py -0.007294 -0.016318 0.062296 -0.010893 0.007715 0.003578
|
|---|
| 2606 | 3C 3s 0.000754 0.002591 0.181253 -1.536890 -0.004239 0.001261
|
|---|
| 2607 | 3C 2pz 0.041844 0.093955 -0.143531 -0.014022 -0.043120 0.037736
|
|---|
| 2608 | 3C 2px -0.009878 -0.024341 -0.431577 0.253424 0.011966 0.104413
|
|---|
| 2609 | 3C 2py -0.005439 -0.013702 -0.190279 -0.513403 0.003434 0.065052
|
|---|
| 2610 | 3C 1dz2 -0.294023 0.128965 -0.014900 0.120925 -0.002153 -0.000012
|
|---|
| 2611 | 3C 1dxz -0.437275 0.159910 -0.015521 0.047613 -0.111214 0.024152
|
|---|
| 2612 | 3C 1dyz -0.247051 0.161727 0.008889 0.035887 0.179424 -0.037759
|
|---|
| 2613 | 3C 1dx2y2 0.083603 -0.020578 -0.066253 0.164831 0.057711 0.130587
|
|---|
| 2614 | 3C 1dxy 0.147617 -0.074339 -0.017870 0.348295 -0.029973 -0.063742
|
|---|
| 2615 | 4C 1s 0.000002 -0.000012 0.008255 -0.003525 -0.000013 -0.000085
|
|---|
| 2616 | 4C 2s -0.000511 0.000915 0.423774 -0.181796 -0.000525 -0.000507
|
|---|
| 2617 | 4C 1pz -0.067145 0.091836 -0.012229 -0.014343 -0.049233 -0.000923
|
|---|
| 2618 | 4C 1px 0.017812 -0.023891 -0.049109 -0.091163 0.012835 -0.005762
|
|---|
| 2619 | 4C 1py 0.010434 -0.014423 0.006012 0.060296 0.007514 0.003358
|
|---|
| 2620 | 4C 3s 0.001207 -0.002295 -1.421463 0.610045 0.003911 0.003922
|
|---|
| 2621 | 4C 2pz -0.060466 0.082643 -0.103236 0.125113 -0.042106 -0.018920
|
|---|
| 2622 | 4C 2px 0.016194 -0.021385 -0.063242 0.489422 0.011868 -0.109300
|
|---|
| 2623 | 4C 2py 0.009545 -0.013910 -0.548530 -0.023039 0.010263 0.061690
|
|---|
| 2624 | 4C 1dz2 -0.148074 -0.077668 0.070616 -0.034252 0.092071 0.009031
|
|---|
| 2625 | 4C 1dxz -0.432939 -0.290619 -0.039525 -0.000800 0.078552 0.042951
|
|---|
| 2626 | 4C 1dyz 0.231108 0.226782 -0.129752 0.055838 0.173930 0.001239
|
|---|
| 2627 | 4C 1dx2y2 0.153737 0.114666 0.180491 -0.124321 0.004261 0.121326
|
|---|
| 2628 | 4C 1dxy 0.014966 -0.010751 -0.295090 0.095402 -0.062393 0.081190
|
|---|
| 2629 | 5C 1s -0.000002 0.000007 -0.007209 -0.005372 0.000062 -0.000030
|
|---|
| 2630 | 5C 2s 0.000536 -0.000093 -0.369581 -0.275818 0.000854 -0.000225
|
|---|
| 2631 | 5C 1pz -0.113074 -0.012228 0.014342 -0.010451 -0.049182 -0.000848
|
|---|
| 2632 | 5C 1px 0.029692 0.003151 0.012781 0.017294 0.012973 0.000324
|
|---|
| 2633 | 5C 1py 0.017700 0.002269 0.070997 -0.094687 0.007715 -0.006086
|
|---|
| 2634 | 5C 3s -0.001371 0.000174 1.240064 0.925535 -0.007394 0.001456
|
|---|
| 2635 | 5C 2pz -0.101963 -0.011299 0.075678 0.143822 -0.043969 -0.017376
|
|---|
| 2636 | 5C 2px 0.026480 0.003124 0.459562 0.311449 0.007619 0.006760
|
|---|
| 2637 | 5C 2py 0.015626 -0.000269 -0.285100 0.394285 0.005789 -0.121963
|
|---|
| 2638 | 5C 1dz2 -0.041955 0.152127 -0.059785 -0.048405 0.093586 0.009319
|
|---|
| 2639 | 5C 1dxz -0.045000 -0.061541 0.120354 0.081180 0.189902 0.018838
|
|---|
| 2640 | 5C 1dyz -0.064511 0.608195 -0.014959 -0.026863 -0.005665 0.039217
|
|---|
| 2641 | 5C 1dx2y2 0.002121 0.108041 0.298552 0.227574 -0.053404 -0.009702
|
|---|
| 2642 | 5C 1dxy 0.025822 -0.157042 0.046217 -0.030816 -0.032988 0.146266
|
|---|
| 2643 | 6H 1s -0.000087 -0.000491 -0.028637 0.242234 0.000010 0.000290
|
|---|
| 2644 | 6H 2s 0.000070 0.000330 0.036662 -0.310544 0.001021 -0.000230
|
|---|
| 2645 | 6H 1pz 0.075158 0.170211 -0.107462 -0.013343 0.396177 -0.126613
|
|---|
| 2646 | 6H 1px -0.019201 -0.044820 -0.281550 -0.161843 -0.103729 -0.351613
|
|---|
| 2647 | 6H 1py -0.011557 -0.027284 -0.209067 0.182377 -0.062180 -0.219181
|
|---|
| 2648 | 7H 1s -0.000308 0.000527 0.224118 -0.096316 -0.000282 0.000169
|
|---|
| 2649 | 7H 2s 0.000298 -0.000318 -0.287324 0.123408 -0.000910 0.000140
|
|---|
| 2650 | 7H 1pz -0.110102 0.150372 0.077284 0.027873 0.395853 0.066138
|
|---|
| 2651 | 7H 1px 0.028589 -0.039553 0.223107 0.249527 -0.104213 0.373415
|
|---|
| 2652 | 7H 1py 0.017201 -0.023178 0.121809 -0.245747 -0.062212 -0.209298
|
|---|
| 2653 | 8H 1s 0.000381 -0.000031 -0.195504 -0.145964 0.000278 0.000025
|
|---|
| 2654 | 8H 2s -0.000385 -0.000073 0.250627 0.187152 0.000585 -0.000024
|
|---|
| 2655 | 8H 1pz -0.184948 -0.020139 -0.080825 0.005607 0.395941 0.061956
|
|---|
| 2656 | 8H 1px 0.048831 0.005291 -0.176178 -0.155420 -0.103554 -0.022522
|
|---|
| 2657 | 8H 1py 0.029324 0.002049 -0.220354 0.289417 -0.062369 0.427557
|
|---|
| 2658 | 9H 1s -0.000073 -0.000486 -0.028627 0.242253 -0.000391 -0.000064
|
|---|
| 2659 | 9H 2s 0.000157 0.000425 0.036625 -0.310564 -0.000606 -0.000136
|
|---|
| 2660 | 9H 1pz -0.075524 -0.170084 0.107627 0.014203 0.396020 -0.127369
|
|---|
| 2661 | 9H 1px 0.019180 0.044892 0.281276 0.162137 -0.104166 -0.351316
|
|---|
| 2662 | 9H 1py 0.011534 0.027299 0.209048 -0.182173 -0.061962 -0.219417
|
|---|
| 2663 | 10H 1s -0.000343 0.000499 0.224115 -0.096229 0.000320 -0.000356
|
|---|
| 2664 | 10H 2s 0.000209 -0.000412 -0.287282 0.123421 0.000867 0.000117
|
|---|
| 2665 | 10H 1pz 0.109958 -0.150324 -0.077040 -0.027236 0.396166 0.064476
|
|---|
| 2666 | 10H 1px -0.028503 0.039499 -0.223057 -0.249994 -0.103687 0.373718
|
|---|
| 2667 | 10H 1py -0.017210 0.023191 -0.121882 0.245838 -0.062616 -0.208741
|
|---|
| 2668 | 11H 1s 0.000385 0.000003 -0.195514 -0.145898 0.000066 -0.000098
|
|---|
| 2669 | 11H 2s -0.000296 0.000023 0.250586 0.187131 -0.000957 0.000113
|
|---|
| 2670 | 11H 1pz 0.184758 0.020078 0.081066 -0.004951 0.396193 0.060973
|
|---|
| 2671 | 11H 1px -0.048806 -0.005274 0.176065 0.155302 -0.104015 -0.022213
|
|---|
| 2672 | 11H 1py -0.029248 -0.002183 0.220522 -0.289812 -0.062020 0.427356
|
|---|
| 2673 | 90 91 92 93 94 95
|
|---|
| 2674 | 2.41826 2.41830 2.44674 2.44681 2.49757 2.49759
|
|---|
| 2675 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 2676 | -------- -------- -------- -------- -------- --------
|
|---|
| 2677 | 0C 1s -0.000047 0.000036 0.049114 0.015392 -0.011114 -0.066792
|
|---|
| 2678 | 0C 2s 0.000015 -0.000376 0.128013 0.039986 -0.015724 -0.094421
|
|---|
| 2679 | 0C 1pz -0.032385 0.004479 0.031655 -0.102568 0.078735 -0.011534
|
|---|
| 2680 | 0C 1px 0.008458 -0.001020 0.044255 -0.297798 0.243965 0.122807
|
|---|
| 2681 | 0C 1py 0.004813 -0.000480 0.127237 -0.154621 0.093081 -0.278363
|
|---|
| 2682 | 0C 3s 0.000841 0.000337 -2.379426 -0.744655 0.344462 2.068782
|
|---|
| 2683 | 0C 2pz -0.047747 0.006472 0.199159 -0.639378 0.104980 -0.010758
|
|---|
| 2684 | 0C 2px 0.013822 -0.001889 0.461111 -1.799456 0.397697 0.612871
|
|---|
| 2685 | 0C 2py 0.007597 -0.001024 0.496365 -1.057501 0.002601 -1.092334
|
|---|
| 2686 | 0C 1dz2 -0.009615 -0.092374 0.311517 0.096256 -0.077284 -0.472822
|
|---|
| 2687 | 0C 1dxz 0.167819 -0.158659 -0.163542 -0.130976 0.113550 0.245977
|
|---|
| 2688 | 0C 1dyz -0.310958 -0.043228 -0.148407 0.076992 -0.083056 0.174240
|
|---|
| 2689 | 0C 1dx2y2 -0.092743 0.037611 0.077316 -0.405834 0.384889 -0.032401
|
|---|
| 2690 | 0C 1dxy 0.055906 0.040030 -0.154972 0.162723 -0.175901 0.096861
|
|---|
| 2691 | 1C 1s 0.000002 0.000039 0.037874 -0.034835 0.063413 0.023766
|
|---|
| 2692 | 1C 2s 0.000221 0.000227 0.098718 -0.090680 0.089776 0.033642
|
|---|
| 2693 | 1C 1pz -0.019886 -0.025826 -0.021019 -0.055729 0.057391 0.065254
|
|---|
| 2694 | 1C 1px 0.005547 0.006483 -0.185513 -0.259140 0.043128 0.266572
|
|---|
| 2695 | 1C 1py 0.003036 0.004330 0.175967 0.078506 0.292729 -0.030280
|
|---|
| 2696 | 1C 3s -0.000438 -0.001919 -1.834859 1.686831 -1.964258 -0.736388
|
|---|
| 2697 | 1C 2pz -0.029522 -0.038068 -0.199144 -0.285383 0.279307 0.162445
|
|---|
| 2698 | 1C 2px 0.008687 0.010573 -1.276104 -1.507436 0.412992 0.485160
|
|---|
| 2699 | 1C 2py 0.004161 0.007046 0.864506 0.704119 1.085247 0.222149
|
|---|
| 2700 | 1C 1dz2 -0.056754 -0.151437 0.272889 -0.208375 0.471508 0.145114
|
|---|
| 2701 | 1C 1dxz 0.038136 -0.197051 -0.029118 0.210346 -0.175821 -0.201751
|
|---|
| 2702 | 1C 1dyz -0.252771 -0.175237 -0.037063 0.040077 -0.096562 -0.040489
|
|---|
| 2703 | 1C 1dx2y2 -0.048503 0.028750 0.210662 0.322776 0.083638 -0.349527
|
|---|
| 2704 | 1C 1dxy 0.062670 0.084639 0.275931 0.092190 0.207819 -0.177380
|
|---|
| 2705 | 2C 1s 0.000052 -0.000079 -0.011218 -0.050229 -0.052293 0.043015
|
|---|
| 2706 | 2C 2s -0.000181 0.000113 -0.029277 -0.130889 -0.073915 0.060700
|
|---|
| 2707 | 2C 1pz 0.012402 -0.030300 0.045873 -0.033486 -0.035821 0.079438
|
|---|
| 2708 | 2C 1px -0.003119 0.007657 -0.037092 -0.079425 -0.236808 0.176703
|
|---|
| 2709 | 2C 1py -0.001902 0.004649 0.353429 -0.080286 0.167498 0.210064
|
|---|
| 2710 | 2C 3s -0.001210 0.002096 0.543620 2.432941 1.619751 -1.332087
|
|---|
| 2711 | 2C 2pz 0.018620 -0.045246 0.306916 -0.117072 -0.218269 0.245507
|
|---|
| 2712 | 2C 2px -0.003777 0.010281 -0.153937 -0.149248 -0.958210 0.764436
|
|---|
| 2713 | 2C 2py -0.003223 0.007712 2.206360 -0.495644 0.211343 0.284518
|
|---|
| 2714 | 2C 1dz2 0.018307 -0.163512 -0.104100 -0.327844 -0.398451 0.291145
|
|---|
| 2715 | 2C 1dxz 0.136436 -0.289957 -0.030961 0.133828 0.120984 -0.171864
|
|---|
| 2716 | 2C 1dyz -0.167644 -0.058335 -0.093446 0.140120 0.048113 -0.187307
|
|---|
| 2717 | 2C 1dx2y2 -0.062271 0.070696 -0.003498 -0.154803 -0.085865 0.107564
|
|---|
| 2718 | 2C 1dxy 0.021673 0.069012 -0.452831 0.065712 -0.306569 -0.302603
|
|---|
| 2719 | 3C 1s -0.000060 0.000042 -0.049112 -0.015379 -0.011120 -0.066797
|
|---|
| 2720 | 3C 2s -0.000121 -0.000270 -0.127952 -0.040015 -0.015761 -0.094443
|
|---|
| 2721 | 3C 1pz 0.032387 -0.004487 0.031674 -0.102555 -0.078740 0.011481
|
|---|
| 2722 | 3C 1px -0.008461 0.000982 0.044373 -0.297797 -0.243984 -0.122939
|
|---|
| 2723 | 3C 1py -0.004817 0.000488 0.127269 -0.154557 -0.093105 0.278305
|
|---|
| 2724 | 3C 3s 0.002375 -0.000546 2.378916 0.745293 0.344820 2.068986
|
|---|
| 2725 | 3C 2pz 0.047703 -0.006583 0.199309 -0.639369 -0.105004 0.010611
|
|---|
| 2726 | 3C 2px -0.014427 0.001862 0.461695 -1.799547 -0.397816 -0.613228
|
|---|
| 2727 | 3C 2py -0.006908 0.000282 0.496470 -1.057287 -0.002542 1.092183
|
|---|
| 2728 | 3C 1dz2 -0.009600 -0.092404 -0.311499 -0.096233 -0.077390 -0.472860
|
|---|
| 2729 | 3C 1dxz 0.167725 -0.158711 0.163529 0.130845 0.113602 0.246001
|
|---|
| 2730 | 3C 1dyz -0.310953 -0.043163 0.148434 -0.077076 -0.083092 0.174206
|
|---|
| 2731 | 3C 1dx2y2 -0.092977 0.037305 -0.077428 0.405762 0.384954 -0.032357
|
|---|
| 2732 | 3C 1dxy 0.056041 0.040202 0.155080 -0.162775 -0.175794 0.096839
|
|---|
| 2733 | 4C 1s 0.000011 0.000032 -0.037897 0.034824 0.063395 0.023777
|
|---|
| 2734 | 4C 2s 0.000389 0.000113 -0.098815 0.090706 0.089673 0.033709
|
|---|
| 2735 | 4C 1pz 0.019924 0.025784 -0.021024 -0.055738 -0.057410 -0.065283
|
|---|
| 2736 | 4C 1px -0.005534 -0.006486 -0.185523 -0.259114 -0.043309 -0.266648
|
|---|
| 2737 | 4C 1py -0.003005 -0.004354 0.176022 0.078495 -0.292574 0.030286
|
|---|
| 2738 | 4C 3s -0.001756 -0.001039 1.835416 -1.687116 -1.963465 -0.737137
|
|---|
| 2739 | 4C 2pz 0.029342 0.038221 -0.198933 -0.285393 -0.279338 -0.162528
|
|---|
| 2740 | 4C 2px -0.008979 -0.010092 -1.275291 -1.507589 -0.413438 -0.485421
|
|---|
| 2741 | 4C 2py -0.005043 -0.006613 0.864550 0.704307 -1.084736 -0.222239
|
|---|
| 2742 | 4C 1dz2 -0.056852 -0.151397 -0.273016 0.208311 0.471333 0.145278
|
|---|
| 2743 | 4C 1dxz 0.037933 -0.197136 0.029250 -0.210336 -0.175831 -0.201767
|
|---|
| 2744 | 4C 1dyz -0.252764 -0.175119 0.037065 -0.040063 -0.096554 -0.040408
|
|---|
| 2745 | 4C 1dx2y2 -0.048673 0.028414 -0.210667 -0.322696 0.083594 -0.349531
|
|---|
| 2746 | 4C 1dxy 0.062516 0.084390 -0.275993 -0.092247 0.207715 -0.177339
|
|---|
| 2747 | 5C 1s 0.000041 -0.000070 0.011239 0.050234 -0.052273 0.043016
|
|---|
| 2748 | 5C 2s -0.000340 0.000194 0.029313 0.130964 -0.073791 0.060701
|
|---|
| 2749 | 5C 1pz -0.012431 0.030279 0.045880 -0.033497 0.035837 -0.079458
|
|---|
| 2750 | 5C 1px 0.003098 -0.007655 -0.037105 -0.079445 0.236739 -0.176680
|
|---|
| 2751 | 5C 1py 0.001934 -0.004630 0.353456 -0.080222 -0.167305 -0.210162
|
|---|
| 2752 | 5C 3s 0.000213 0.001050 -0.543661 -2.433492 1.618791 -1.332296
|
|---|
| 2753 | 5C 2pz -0.018368 0.045117 0.306790 -0.117182 0.218294 -0.245569
|
|---|
| 2754 | 5C 2px 0.004663 -0.010865 -0.154145 -0.149410 0.957889 -0.764444
|
|---|
| 2755 | 5C 2py 0.003584 -0.007397 2.205939 -0.495909 -0.210810 -0.284768
|
|---|
| 2756 | 5C 1dz2 0.018382 -0.163523 0.104214 0.327872 -0.398228 0.291203
|
|---|
| 2757 | 5C 1dxz 0.136452 -0.289872 0.030922 -0.133858 0.120999 -0.171832
|
|---|
| 2758 | 5C 1dyz -0.167581 -0.058434 0.093328 -0.140146 0.048128 -0.187284
|
|---|
| 2759 | 5C 1dx2y2 -0.062232 0.070693 0.003587 0.154777 -0.085793 0.107612
|
|---|
| 2760 | 5C 1dxy 0.021420 0.068612 0.452873 -0.065639 -0.306452 -0.302578
|
|---|
| 2761 | 6H 1s -0.000027 -0.000174 0.187775 0.058775 -0.004984 -0.029950
|
|---|
| 2762 | 6H 2s 0.000234 0.000083 0.009103 0.003011 0.071657 0.430701
|
|---|
| 2763 | 6H 1pz 0.519712 -0.070185 -0.034945 0.112793 0.066063 -0.010589
|
|---|
| 2764 | 6H 1px -0.136719 0.019314 -0.075240 0.320154 0.195430 0.050825
|
|---|
| 2765 | 6H 1py -0.081868 0.011342 -0.097374 0.183750 0.091730 -0.149438
|
|---|
| 2766 | 7H 1s 0.000179 0.000049 0.144902 -0.133095 0.028490 0.010658
|
|---|
| 2767 | 7H 2s -0.000141 -0.000391 0.007157 -0.006514 -0.408828 -0.153268
|
|---|
| 2768 | 7H 1pz 0.320880 0.414869 0.032898 0.052399 0.024360 0.046038
|
|---|
| 2769 | 7H 1px -0.084289 -0.109934 0.221440 0.270576 -0.004900 0.207844
|
|---|
| 2770 | 7H 1py -0.050282 -0.064693 -0.160445 -0.117577 0.164541 -0.055673
|
|---|
| 2771 | 8H 1s -0.000168 0.000097 -0.042985 -0.192031 -0.023507 0.019281
|
|---|
| 2772 | 8H 2s -0.000200 0.000397 -0.002171 -0.009260 0.337016 -0.277311
|
|---|
| 2773 | 8H 1pz -0.198981 0.485452 -0.053593 0.023468 -0.010513 0.050777
|
|---|
| 2774 | 8H 1px 0.052046 -0.127269 0.029846 0.037809 -0.123666 0.086455
|
|---|
| 2775 | 8H 1py 0.030980 -0.077285 -0.390728 0.088102 0.141320 0.175040
|
|---|
| 2776 | 9H 1s -0.000002 -0.000207 -0.187756 -0.058782 -0.005006 -0.029959
|
|---|
| 2777 | 9H 2s 0.000444 -0.000066 -0.009222 -0.002794 0.071764 0.430700
|
|---|
| 2778 | 9H 1pz -0.519534 0.070532 -0.034832 0.112812 -0.066131 0.010566
|
|---|
| 2779 | 9H 1px 0.137342 -0.018401 -0.075086 0.320097 -0.195427 -0.050869
|
|---|
| 2780 | 9H 1py 0.082200 -0.010760 -0.097380 0.183955 -0.091765 0.149427
|
|---|
| 2781 | 10H 1s 0.000129 0.000083 -0.144893 0.133150 0.028455 0.010682
|
|---|
| 2782 | 10H 2s -0.000371 -0.000239 -0.007025 0.006521 -0.408782 -0.153307
|
|---|
| 2783 | 10H 1pz -0.321117 -0.414801 0.032895 0.052441 -0.024372 -0.045894
|
|---|
| 2784 | 10H 1px 0.083698 0.108923 0.221254 0.270700 0.005090 -0.207767
|
|---|
| 2785 | 10H 1py 0.050656 0.065182 -0.160329 -0.117693 -0.164594 0.055557
|
|---|
| 2786 | 11H 1s -0.000129 0.000082 0.042955 0.192063 -0.023465 0.019286
|
|---|
| 2787 | 11H 2s 0.000023 0.000264 0.002152 0.009183 0.336941 -0.277326
|
|---|
| 2788 | 11H 1pz 0.198989 -0.485404 -0.053572 0.023555 0.010557 -0.050698
|
|---|
| 2789 | 11H 1px -0.052058 0.127319 0.029905 0.037745 0.123613 -0.086460
|
|---|
| 2790 | 11H 1py -0.031753 0.076149 -0.390663 0.088331 -0.141399 -0.174898
|
|---|
| 2791 | 96 97 98 99 100 101
|
|---|
| 2792 | 2.52852 2.59721 2.60295 2.60299 2.65968 2.77380
|
|---|
| 2793 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 2794 | -------- -------- -------- -------- -------- --------
|
|---|
| 2795 | 0C 1s 0.060194 -0.000009 -0.000006 0.000009 -0.000033 -0.000015
|
|---|
| 2796 | 0C 2s 0.593936 -0.000004 -0.000164 0.000080 0.000099 0.000033
|
|---|
| 2797 | 0C 1pz -0.001177 -0.066852 -0.000837 -0.004556 0.000047 -0.039589
|
|---|
| 2798 | 0C 1px -0.123513 -0.185292 0.000219 0.001149 0.000140 0.010703
|
|---|
| 2799 | 0C 1py 0.198615 -0.115669 0.000348 0.000770 -0.000069 0.006497
|
|---|
| 2800 | 0C 3s -5.650270 0.001142 0.001037 -0.000833 0.001292 0.000456
|
|---|
| 2801 | 0C 2pz -0.017245 -1.148159 0.013314 0.065752 0.000090 0.109240
|
|---|
| 2802 | 0C 2px -1.778248 -3.180463 -0.001200 -0.018295 0.000211 -0.028112
|
|---|
| 2803 | 0C 2py 2.860860 -1.984191 -0.001536 -0.010584 -0.000058 -0.016972
|
|---|
| 2804 | 0C 1dz2 0.282117 -0.001076 0.041067 -0.012185 -0.268490 -0.003481
|
|---|
| 2805 | 0C 1dxz -0.101655 -0.062882 0.012613 -0.260969 -0.388374 -0.204043
|
|---|
| 2806 | 0C 1dyz -0.059383 0.097613 0.115137 0.395433 -0.243174 0.329618
|
|---|
| 2807 | 0C 1dx2y2 0.062837 -0.340746 0.013919 0.131083 0.070647 0.105597
|
|---|
| 2808 | 0C 1dxy 0.125884 0.167523 -0.034344 -0.062294 0.137944 -0.054350
|
|---|
| 2809 | 1C 1s -0.060184 0.000018 -0.000009 0.000004 -0.000002 0.000069
|
|---|
| 2810 | 1C 2s -0.593908 -0.000004 0.000155 -0.000070 0.000067 0.000241
|
|---|
| 2811 | 1C 1pz -0.058729 -0.034409 -0.003503 0.003012 0.000016 0.039659
|
|---|
| 2812 | 1C 1px -0.102653 -0.197091 0.001013 -0.000873 0.000137 -0.010554
|
|---|
| 2813 | 1C 1py -0.201749 0.110272 0.000312 -0.000443 -0.000127 -0.006199
|
|---|
| 2814 | 1C 3s 5.649576 -0.000771 -0.000557 0.000157 0.000104 -0.002538
|
|---|
| 2815 | 1C 2pz -0.845864 -0.591002 0.051348 -0.044252 0.000088 -0.108765
|
|---|
| 2816 | 1C 2px -1.477687 -3.382400 -0.011086 0.010344 0.000865 0.029114
|
|---|
| 2817 | 1C 2py -2.906144 1.891798 -0.008676 0.007280 -0.000278 0.018285
|
|---|
| 2818 | 1C 1dz2 -0.268686 0.026366 0.143984 -0.153768 -0.138288 -0.168119
|
|---|
| 2819 | 1C 1dxz 0.127965 0.112614 0.090390 -0.169900 -0.435638 -0.144660
|
|---|
| 2820 | 1C 1dyz 0.113607 0.003562 0.328388 -0.227637 0.267506 -0.319186
|
|---|
| 2821 | 1C 1dx2y2 -0.076183 0.315564 0.024045 0.012878 0.159660 -0.008130
|
|---|
| 2822 | 1C 1dxy 0.076981 0.211526 -0.107612 0.094021 0.004638 0.114948
|
|---|
| 2823 | 2C 1s 0.060165 -0.000006 0.000015 0.000006 0.000009 -0.000069
|
|---|
| 2824 | 2C 2s 0.593745 0.000063 -0.000150 0.000061 -0.000081 -0.000065
|
|---|
| 2825 | 2C 1pz 0.059886 0.032432 0.004331 0.001485 -0.000009 -0.039591
|
|---|
| 2826 | 2C 1px 0.225970 -0.011787 -0.001125 -0.000506 0.000072 0.010572
|
|---|
| 2827 | 2C 1py 0.003157 0.225887 -0.000870 -0.000144 -0.000174 0.006472
|
|---|
| 2828 | 2C 3s -5.648668 -0.000076 0.000670 -0.000446 -0.000349 0.002201
|
|---|
| 2829 | 2C 2pz 0.862052 0.557035 -0.064015 -0.021770 -0.000087 0.108857
|
|---|
| 2830 | 2C 2px 3.255149 -0.201960 0.016412 0.006011 -0.000077 -0.029644
|
|---|
| 2831 | 2C 2py 0.045558 3.875781 0.007551 0.004935 -0.000915 -0.016928
|
|---|
| 2832 | 2C 1dz2 0.268081 -0.025211 -0.194840 -0.089639 0.130355 0.171364
|
|---|
| 2833 | 2C 1dxz -0.161454 -0.049399 -0.412454 -0.135122 -0.046701 0.348789
|
|---|
| 2834 | 2C 1dyz -0.061275 -0.101449 0.039106 -0.072724 0.511069 -0.010275
|
|---|
| 2835 | 2C 1dx2y2 -0.106112 0.025125 0.119405 0.026280 0.089353 -0.097733
|
|---|
| 2836 | 2C 1dxy 0.012671 -0.379134 0.064261 0.044502 -0.132849 -0.060353
|
|---|
| 2837 | 3C 1s -0.060190 -0.000019 0.000004 0.000004 0.000025 -0.000017
|
|---|
| 2838 | 3C 2s -0.593922 -0.000187 0.000154 -0.000070 -0.000099 0.000045
|
|---|
| 2839 | 3C 1pz -0.001209 0.066849 -0.000891 -0.004512 0.000010 0.039588
|
|---|
| 2840 | 3C 1px -0.123595 0.185321 0.000029 0.001279 0.000057 -0.010669
|
|---|
| 2841 | 3C 1py 0.198545 0.115608 0.000251 0.000824 -0.000112 -0.006544
|
|---|
| 2842 | 3C 3s 5.650103 0.000930 -0.000963 0.000446 -0.001078 0.000405
|
|---|
| 2843 | 3C 2pz -0.017653 1.148076 0.011972 0.066430 0.000028 -0.109227
|
|---|
| 2844 | 3C 2px -1.779179 3.180228 -0.004936 -0.016308 0.000131 0.028135
|
|---|
| 2845 | 3C 2py 2.860146 1.984382 -0.003806 -0.009612 0.000003 0.017004
|
|---|
| 2846 | 3C 1dz2 -0.282090 -0.001186 -0.041051 0.012427 0.268434 -0.003678
|
|---|
| 2847 | 3C 1dxz 0.101661 -0.063034 -0.012539 0.261051 0.388349 -0.204267
|
|---|
| 2848 | 3C 1dyz 0.059364 0.097703 -0.115146 -0.395314 0.243295 0.329470
|
|---|
| 2849 | 3C 1dx2y2 -0.062696 -0.340717 -0.013542 -0.131327 -0.070581 0.105611
|
|---|
| 2850 | 3C 1dxy -0.125954 0.167413 0.034152 0.062346 -0.137916 -0.054295
|
|---|
| 2851 | 4C 1s 0.060190 0.000032 0.000001 -0.000012 0.000021 0.000068
|
|---|
| 2852 | 4C 2s 0.593932 0.000175 -0.000175 0.000050 -0.000048 0.000240
|
|---|
| 2853 | 4C 1pz -0.058746 0.034404 -0.003525 0.003081 0.000025 -0.039667
|
|---|
| 2854 | 4C 1px -0.102729 0.197100 0.000758 -0.000710 0.000141 0.010561
|
|---|
| 2855 | 4C 1py -0.201748 -0.110324 0.000492 -0.000498 -0.000142 0.006191
|
|---|
| 2856 | 4C 3s -5.650066 -0.001470 0.000841 0.000098 -0.000654 -0.002541
|
|---|
| 2857 | 4C 2pz -0.846056 0.591033 0.050682 -0.043852 0.000097 0.108786
|
|---|
| 2858 | 4C 2px -1.478619 3.382536 -0.015046 0.012430 0.000767 -0.029043
|
|---|
| 2859 | 4C 2py -2.905910 -1.892480 -0.006267 0.006288 -0.000522 -0.018325
|
|---|
| 2860 | 4C 1dz2 0.268730 0.026161 -0.144058 0.153795 0.138316 -0.168206
|
|---|
| 2861 | 4C 1dxz -0.127982 0.112396 -0.090523 0.170131 0.435516 -0.144899
|
|---|
| 2862 | 4C 1dyz -0.113615 0.003018 -0.328262 0.227677 -0.267736 -0.319068
|
|---|
| 2863 | 4C 1dx2y2 0.076159 0.315633 -0.024420 -0.012678 -0.159744 -0.008024
|
|---|
| 2864 | 4C 1dxy -0.077003 0.211701 0.107284 -0.093924 -0.004448 0.114976
|
|---|
| 2865 | 5C 1s -0.060174 -0.000020 -0.000003 -0.000009 -0.000020 -0.000068
|
|---|
| 2866 | 5C 2s -0.593761 -0.000117 0.000161 -0.000074 0.000062 -0.000078
|
|---|
| 2867 | 5C 1pz 0.059913 -0.032434 0.004367 0.001510 -0.000028 0.039614
|
|---|
| 2868 | 5C 1px 0.226019 0.011804 -0.001165 -0.000484 0.000080 -0.010524
|
|---|
| 2869 | 5C 1py 0.003242 -0.225923 -0.000583 -0.000230 -0.000264 -0.006478
|
|---|
| 2870 | 5C 3s 5.649344 0.000445 -0.001040 0.000563 0.000686 0.002257
|
|---|
| 2871 | 5C 2pz 0.862339 -0.557047 -0.063400 -0.022065 -0.000118 -0.108875
|
|---|
| 2872 | 5C 2px 3.255385 0.202458 0.015960 0.006198 0.000095 0.029640
|
|---|
| 2873 | 5C 2py 0.046574 -3.876355 0.012151 0.002735 -0.000990 0.016885
|
|---|
| 2874 | 5C 1dz2 -0.268136 -0.025088 0.194994 0.089687 -0.130340 0.171483
|
|---|
| 2875 | 5C 1dxz 0.161475 -0.048958 0.412393 0.135191 0.046918 0.348775
|
|---|
| 2876 | 5C 1dyz 0.061309 -0.101541 -0.038891 0.072787 -0.511098 -0.010000
|
|---|
| 2877 | 5C 1dx2y2 0.106109 0.025076 -0.119392 -0.026298 -0.089489 -0.097725
|
|---|
| 2878 | 5C 1dxy -0.012599 -0.379272 -0.063803 -0.044719 0.132799 -0.060449
|
|---|
| 2879 | 6H 1s -0.029048 -0.000019 0.000033 0.000023 -0.000093 -0.000023
|
|---|
| 2880 | 6H 2s -0.925401 0.000042 0.000157 -0.000098 0.000020 -0.000055
|
|---|
| 2881 | 6H 1pz -0.001523 0.112010 -0.093514 -0.486701 -0.000158 -0.336775
|
|---|
| 2882 | 6H 1px -0.149313 0.309889 0.024356 0.128024 -0.000205 0.088157
|
|---|
| 2883 | 6H 1py 0.240381 0.193262 0.014728 0.076668 -0.000088 0.052912
|
|---|
| 2884 | 7H 1s 0.029050 0.000077 -0.000045 0.000033 -0.000050 -0.000012
|
|---|
| 2885 | 7H 2s 0.925304 -0.000016 -0.000112 0.000098 -0.000025 -0.000213
|
|---|
| 2886 | 7H 1pz -0.070985 0.057279 -0.374930 0.324278 0.000386 0.336627
|
|---|
| 2887 | 7H 1px -0.124149 0.329555 0.098265 -0.085167 0.000043 -0.088413
|
|---|
| 2888 | 7H 1py -0.244167 -0.184254 0.059024 -0.051106 -0.000138 -0.053115
|
|---|
| 2889 | 8H 1s -0.029058 -0.000054 0.000004 -0.000013 0.000060 -0.000028
|
|---|
| 2890 | 8H 2s -0.925113 -0.000082 0.000130 -0.000050 0.000024 0.000043
|
|---|
| 2891 | 8H 1pz 0.072087 -0.054034 0.468413 0.162405 -0.000312 -0.336603
|
|---|
| 2892 | 8H 1px 0.273537 0.019699 -0.122949 -0.042701 0.000066 0.088692
|
|---|
| 2893 | 8H 1py 0.003973 -0.377466 -0.073485 -0.025835 0.000380 0.052785
|
|---|
| 2894 | 9H 1s 0.029045 -0.000109 -0.000034 -0.000030 0.000098 -0.000025
|
|---|
| 2895 | 9H 2s 0.925365 0.000060 -0.000133 0.000041 -0.000016 -0.000072
|
|---|
| 2896 | 9H 1pz -0.001569 -0.111826 -0.093291 -0.486788 -0.000107 0.336767
|
|---|
| 2897 | 9H 1px -0.149324 -0.309877 0.024703 0.127867 -0.000200 -0.088134
|
|---|
| 2898 | 9H 1py 0.240358 -0.193357 0.014960 0.076535 -0.000107 -0.052947
|
|---|
| 2899 | 10H 1s -0.029055 0.000096 0.000048 -0.000031 0.000039 -0.000012
|
|---|
| 2900 | 10H 2s -0.925370 -0.000182 0.000171 -0.000040 0.000008 -0.000214
|
|---|
| 2901 | 10H 1pz -0.070973 -0.057946 -0.374766 0.324320 0.000136 -0.336654
|
|---|
| 2902 | 10H 1px -0.124056 -0.329470 0.098631 -0.085355 0.000122 0.088418
|
|---|
| 2903 | 10H 1py -0.244252 0.184308 0.058820 -0.050987 -0.000053 0.053115
|
|---|
| 2904 | 11H 1s 0.029063 -0.000096 -0.000010 0.000013 -0.000054 -0.000027
|
|---|
| 2905 | 11H 2s 0.925184 0.000043 -0.000187 0.000081 -0.000011 0.000060
|
|---|
| 2906 | 11H 1pz 0.072122 0.054513 0.468275 0.162530 -0.000115 0.336645
|
|---|
| 2907 | 11H 1px 0.273565 -0.019789 -0.122940 -0.042725 -0.000013 -0.088664
|
|---|
| 2908 | 11H 1py 0.003897 0.377462 -0.073916 -0.025613 0.000352 -0.052791
|
|---|
| 2909 | 102 103 104 105 106 107
|
|---|
| 2910 | 2.81430 2.81435 3.05416 3.05422 3.19625 3.23760
|
|---|
| 2911 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 2912 | -------- -------- -------- -------- -------- --------
|
|---|
| 2913 | 0C 1s 0.066016 -0.000956 -0.005395 0.005548 0.114253 -0.026233
|
|---|
| 2914 | 0C 2s 0.212294 -0.003002 0.258588 -0.265095 0.304778 0.230161
|
|---|
| 2915 | 0C 1pz -0.000851 -0.096151 0.054532 0.051774 0.000011 -0.001566
|
|---|
| 2916 | 0C 1px 0.048100 -0.266876 0.221586 0.071009 -0.003005 -0.156771
|
|---|
| 2917 | 0C 1py -0.085732 -0.164885 -0.023600 0.210368 0.004860 0.251998
|
|---|
| 2918 | 0C 3s -2.452483 0.035763 -0.515036 0.527107 -6.720996 0.265424
|
|---|
| 2919 | 0C 2pz -0.006492 -0.155098 -0.122912 -0.120580 -0.018256 -0.000880
|
|---|
| 2920 | 0C 2px -0.449318 -0.423408 -0.303726 -0.372042 -1.888572 -0.093727
|
|---|
| 2921 | 0C 2py 0.709226 -0.278790 -0.273755 -0.144932 3.038655 0.151379
|
|---|
| 2922 | 0C 1dz2 0.354764 -0.004844 -0.023606 0.026994 0.450587 -0.156176
|
|---|
| 2923 | 0C 1dxz -0.272969 0.022652 0.086997 0.076073 -0.299213 -0.005080
|
|---|
| 2924 | 0C 1dyz -0.168487 -0.026637 -0.125886 -0.127323 -0.182727 -0.006650
|
|---|
| 2925 | 0C 1dx2y2 -0.145180 0.104651 0.433741 0.448844 -0.112003 -0.130225
|
|---|
| 2926 | 0C 1dxy -0.301697 -0.046073 -0.245779 -0.187433 -0.230909 -0.263205
|
|---|
| 2927 | 1C 1s -0.033823 -0.056693 0.002062 0.007518 -0.114260 -0.026222
|
|---|
| 2928 | 1C 2s -0.108694 -0.182249 -0.100319 -0.356080 -0.304838 0.230151
|
|---|
| 2929 | 1C 1pz -0.029862 0.046543 0.050659 0.037094 -0.001398 0.074407
|
|---|
| 2930 | 1C 1px -0.221000 0.182144 0.236560 0.023135 -0.002418 0.130032
|
|---|
| 2931 | 1C 1py 0.179418 -0.008379 -0.073133 0.197050 -0.004547 0.255903
|
|---|
| 2932 | 1C 3s 1.256483 2.105477 0.201483 0.704722 6.720972 0.264901
|
|---|
| 2933 | 1C 2pz -0.176685 -0.140082 -0.078569 0.049527 -0.898322 0.044809
|
|---|
| 2934 | 1C 2px -0.581421 -0.081734 -0.476495 0.181996 -1.569032 0.078477
|
|---|
| 2935 | 1C 2py -0.151486 -0.752658 0.296306 0.010966 -3.086714 0.153440
|
|---|
| 2936 | 1C 1dz2 -0.209930 -0.336837 -0.037494 0.043437 -0.484511 -0.123877
|
|---|
| 2937 | 1C 1dxz 0.068722 0.180782 -0.201818 0.041151 0.232537 0.058302
|
|---|
| 2938 | 1C 1dyz -0.001706 -0.000972 -0.012004 -0.018572 0.045758 0.123768
|
|---|
| 2939 | 1C 1dx2y2 0.015227 0.210643 -0.550202 0.178588 0.146169 -0.161992
|
|---|
| 2940 | 1C 1dxy -0.225636 -0.254181 -0.380982 0.076519 -0.281883 0.224314
|
|---|
| 2941 | 2C 1s -0.032194 0.057638 0.007580 0.001877 0.114251 -0.026208
|
|---|
| 2942 | 2C 2s -0.103401 0.185172 -0.358441 -0.091253 0.304887 0.230163
|
|---|
| 2943 | 2C 1pz -0.028486 -0.044681 0.039827 0.047785 0.001492 0.075801
|
|---|
| 2944 | 2C 1px 0.061064 -0.074625 0.187579 0.034167 0.005113 0.286544
|
|---|
| 2945 | 2C 1py -0.282577 -0.159333 -0.060031 0.246492 0.000182 0.004100
|
|---|
| 2946 | 2C 3s 1.195536 -2.140489 0.708710 0.183123 -6.720781 0.264603
|
|---|
| 2947 | 2C 2pz -0.170520 0.150853 0.046910 -0.074590 0.915636 0.045428
|
|---|
| 2948 | 2C 2px -0.371679 0.721185 0.091954 0.053390 3.457368 0.172109
|
|---|
| 2949 | 2C 2py -0.462985 -0.245590 0.144774 -0.562933 0.048337 0.002180
|
|---|
| 2950 | 2C 1dz2 -0.200777 0.344397 0.041903 -0.036798 0.485947 -0.122726
|
|---|
| 2951 | 2C 1dxz 0.028636 -0.081145 -0.003055 -0.093835 -0.146959 0.138785
|
|---|
| 2952 | 2C 1dyz 0.052652 -0.156373 0.041757 -0.180477 -0.178129 -0.001962
|
|---|
| 2953 | 2C 1dx2y2 -0.179558 0.336971 -0.047361 0.035419 0.315108 0.275857
|
|---|
| 2954 | 2C 1dxy -0.125458 -0.009012 0.171209 -0.672881 0.055136 0.008892
|
|---|
| 2955 | 3C 1s 0.066012 -0.000945 0.005399 -0.005541 -0.114253 -0.026230
|
|---|
| 2956 | 3C 2s 0.212254 -0.003030 -0.258522 0.265119 -0.304770 0.230173
|
|---|
| 2957 | 3C 1pz 0.000830 0.096153 0.054539 0.051763 0.000043 0.001554
|
|---|
| 2958 | 3C 1px -0.048136 0.266869 0.221722 0.071051 -0.002977 0.156625
|
|---|
| 2959 | 3C 1py 0.085719 0.164908 -0.023754 0.210190 0.004850 -0.251999
|
|---|
| 2960 | 3C 3s -2.452118 0.034196 0.514837 -0.527311 6.720946 0.265229
|
|---|
| 2961 | 3C 2pz 0.006560 0.155100 -0.122873 -0.120616 -0.018565 0.000937
|
|---|
| 2962 | 3C 2px 0.449388 0.423815 -0.303569 -0.372011 -1.889288 0.093835
|
|---|
| 2963 | 3C 2py -0.708912 0.278131 -0.273911 -0.145136 3.038127 -0.151329
|
|---|
| 2964 | 3C 1dz2 0.354773 -0.004743 0.023615 -0.026965 -0.450593 -0.156153
|
|---|
| 2965 | 3C 1dxz -0.272925 0.022723 -0.087101 -0.076190 0.299208 -0.004971
|
|---|
| 2966 | 3C 1dyz -0.168456 -0.026568 0.125802 0.127270 0.182726 -0.006824
|
|---|
| 2967 | 3C 1dx2y2 -0.145059 0.104626 -0.433873 -0.448969 0.111944 -0.129844
|
|---|
| 2968 | 3C 1dxy -0.301757 -0.046034 0.245531 0.187194 0.230923 -0.263347
|
|---|
| 2969 | 4C 1s -0.033811 -0.056711 -0.002078 -0.007520 0.114262 -0.026233
|
|---|
| 2970 | 4C 2s -0.108703 -0.182359 0.100467 0.356135 0.304835 0.230176
|
|---|
| 2971 | 4C 1pz 0.029849 -0.046534 0.050668 0.037107 -0.001405 -0.074496
|
|---|
| 2972 | 4C 1px 0.220980 -0.182139 0.236636 0.023268 -0.002421 -0.130260
|
|---|
| 2973 | 4C 1py -0.179445 0.008421 -0.073180 0.196917 -0.004610 -0.256081
|
|---|
| 2974 | 4C 3s 1.256385 2.106606 -0.201223 -0.704753 -6.721277 0.265266
|
|---|
| 2975 | 4C 2pz 0.176641 0.140317 -0.078539 0.049516 -0.898468 -0.044835
|
|---|
| 2976 | 4C 2px 0.581445 0.082325 -0.476383 0.181960 -1.569794 -0.078493
|
|---|
| 2977 | 4C 2py 0.151188 0.753207 0.296398 0.010899 -3.086490 -0.153581
|
|---|
| 2978 | 4C 1dz2 -0.209899 -0.336880 0.037396 -0.043452 0.484532 -0.123947
|
|---|
| 2979 | 4C 1dxz 0.068700 0.180900 0.201853 -0.041151 -0.232479 0.058262
|
|---|
| 2980 | 4C 1dyz -0.001754 -0.000999 0.012021 0.018587 -0.045742 0.123836
|
|---|
| 2981 | 4C 1dx2y2 0.015138 0.210633 0.550203 -0.178565 -0.146036 -0.162298
|
|---|
| 2982 | 4C 1dxy -0.225684 -0.254229 0.380929 -0.076475 0.282024 0.224314
|
|---|
| 2983 | 5C 1s -0.032192 0.057655 -0.007590 -0.001893 -0.114252 -0.026217
|
|---|
| 2984 | 5C 2s -0.103449 0.185334 0.358543 0.091353 -0.304871 0.230198
|
|---|
| 2985 | 5C 1pz 0.028470 0.044681 0.039816 0.047806 0.001485 -0.075924
|
|---|
| 2986 | 5C 1px -0.061091 0.074588 0.187468 0.034210 0.005187 -0.286880
|
|---|
| 2987 | 5C 1py 0.282568 0.159360 -0.059887 0.246574 0.000151 -0.004167
|
|---|
| 2988 | 5C 3s 1.196213 -2.141656 -0.708593 -0.182788 6.721175 0.264813
|
|---|
| 2989 | 5C 2pz 0.170592 -0.151097 0.046915 -0.074539 0.915850 -0.045528
|
|---|
| 2990 | 5C 2px 0.371872 -0.721922 0.091892 0.053570 3.457487 -0.172415
|
|---|
| 2991 | 5C 2py 0.463105 0.245308 0.144775 -0.562887 0.049150 -0.002184
|
|---|
| 2992 | 5C 1dz2 -0.200799 0.344428 -0.041961 0.036692 -0.485953 -0.122752
|
|---|
| 2993 | 5C 1dxz 0.028627 -0.081186 0.003083 0.093837 0.146942 0.138927
|
|---|
| 2994 | 5C 1dyz 0.052563 -0.156490 -0.041755 0.180541 0.178090 -0.001993
|
|---|
| 2995 | 5C 1dx2y2 -0.179567 0.337028 0.047400 -0.035557 -0.315159 0.276066
|
|---|
| 2996 | 5C 1dxy -0.125564 -0.008946 -0.171167 0.672822 -0.055297 0.008821
|
|---|
| 2997 | 6H 1s 0.054465 -0.000755 0.040520 -0.041601 -0.016337 -0.322182
|
|---|
| 2998 | 6H 2s 0.011991 -0.000046 0.087460 -0.089832 -0.593092 -0.282447
|
|---|
| 2999 | 6H 1pz 0.002791 0.116031 0.099723 0.097136 0.001271 -0.002955
|
|---|
| 3000 | 6H 1px 0.125330 0.320667 0.280502 0.264666 0.137232 -0.302623
|
|---|
| 3001 | 6H 1py -0.191301 0.203861 0.165111 0.175283 -0.220865 0.486598
|
|---|
| 3002 | 7H 1s -0.027913 -0.046831 -0.015779 -0.056055 0.016054 -0.322008
|
|---|
| 3003 | 7H 2s -0.006177 -0.010483 -0.033864 -0.121266 0.592696 -0.282289
|
|---|
| 3004 | 7H 1pz 0.080922 0.018951 0.069866 -0.016475 0.065425 0.143702
|
|---|
| 3005 | 7H 1px 0.345805 -0.089479 0.396333 -0.105979 0.114031 0.251194
|
|---|
| 3006 | 7H 1py -0.063508 0.267629 -0.217809 0.072189 0.224867 0.494239
|
|---|
| 3007 | 8H 1s -0.026557 0.047600 -0.056418 -0.014416 -0.016108 -0.321884
|
|---|
| 3008 | 8H 2s -0.005889 0.010695 -0.122136 -0.030950 -0.592590 -0.282180
|
|---|
| 3009 | 8H 1pz 0.077754 -0.023882 -0.013686 0.066270 -0.066747 0.146484
|
|---|
| 3010 | 8H 1px 0.089929 -0.202941 0.017297 -0.020639 -0.251621 0.553415
|
|---|
| 3011 | 8H 1py 0.344377 0.188841 -0.115723 0.455428 -0.003305 0.007866
|
|---|
| 3012 | 9H 1s 0.054478 -0.000767 -0.040620 0.041527 0.016316 -0.322129
|
|---|
| 3013 | 9H 2s 0.012045 -0.000227 -0.087599 0.089728 0.593059 -0.282397
|
|---|
| 3014 | 9H 1pz -0.002809 -0.116014 0.099718 0.097146 0.001262 0.002969
|
|---|
| 3015 | 9H 1px -0.125410 -0.320651 0.280618 0.264745 0.137281 0.302528
|
|---|
| 3016 | 9H 1py 0.191262 -0.203835 0.164950 0.175174 -0.220871 -0.486545
|
|---|
| 3017 | 10H 1s -0.027936 -0.046784 0.015735 0.056012 -0.016097 -0.322223
|
|---|
| 3018 | 10H 2s -0.006264 -0.010282 0.033835 0.121203 -0.592751 -0.282519
|
|---|
| 3019 | 10H 1pz -0.080948 -0.018939 0.069827 -0.016510 0.065430 -0.143814
|
|---|
| 3020 | 10H 1px -0.345884 0.089445 0.396221 -0.106048 0.114142 -0.251461
|
|---|
| 3021 | 10H 1py 0.063565 -0.267586 -0.217913 0.072122 0.224741 -0.494505
|
|---|
| 3022 | 11H 1s -0.026562 0.047552 0.056332 0.014402 0.016156 -0.322159
|
|---|
| 3023 | 11H 2s -0.005862 0.010505 0.122026 0.030960 0.592634 -0.282502
|
|---|
| 3024 | 11H 1pz -0.077773 0.023870 -0.013747 0.066244 -0.066731 -0.146641
|
|---|
| 3025 | 11H 1px -0.089911 0.202903 0.017106 -0.020714 -0.251553 -0.553854
|
|---|
| 3026 | 11H 1py -0.344478 -0.188787 -0.115737 0.455375 -0.003427 -0.007941
|
|---|
| 3027 | 108 109 110 111 112 113
|
|---|
| 3028 | 3.25026 3.25031 3.39581 3.52204 3.52216 3.98417
|
|---|
| 3029 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|---|
| 3030 | -------- -------- -------- -------- -------- --------
|
|---|
| 3031 | 0C 1s -0.024681 0.016468 -0.000007 0.006586 0.036789 -0.022715
|
|---|
| 3032 | 0C 2s 0.266140 -0.177715 -0.000084 -0.028392 -0.158988 -0.058175
|
|---|
| 3033 | 0C 1pz 0.013182 0.023844 0.100949 -0.034734 0.008442 -0.001419
|
|---|
| 3034 | 0C 1px -0.153544 0.193032 0.279549 -0.058736 0.232977 -0.144188
|
|---|
| 3035 | 0C 1py 0.340500 -0.171010 0.174459 -0.122778 -0.335779 0.232130
|
|---|
| 3036 | 0C 3s 0.236280 -0.157280 0.000274 -0.083145 -0.463248 0.722222
|
|---|
| 3037 | 0C 2pz 0.003541 0.009270 -0.360771 0.018940 -0.001475 0.000116
|
|---|
| 3038 | 0C 2px -0.156255 0.136667 -0.999411 0.087094 0.189150 0.013943
|
|---|
| 3039 | 0C 2py 0.283639 -0.169635 -0.623356 -0.024867 -0.325518 -0.022496
|
|---|
| 3040 | 0C 1dz2 -0.170845 0.114183 0.001553 0.050571 0.281469 -0.175756
|
|---|
| 3041 | 0C 1dxz -0.014527 0.017478 0.096635 0.020785 0.047760 -0.110425
|
|---|
| 3042 | 0C 1dyz -0.020941 0.002059 -0.149837 -0.011649 0.041297 -0.074733
|
|---|
| 3043 | 0C 1dx2y2 -0.142230 0.136951 0.522267 0.117194 0.286029 -0.308581
|
|---|
| 3044 | 0C 1dxy -0.337451 0.204814 -0.256794 0.076413 0.608554 -0.626824
|
|---|
| 3045 | 1C 1s -0.026553 -0.013136 0.000006 0.028564 -0.024097 0.022708
|
|---|
| 3046 | 1C 2s 0.287246 0.141722 -0.000030 -0.123414 0.104120 0.058225
|
|---|
| 3047 | 1C 1pz 0.094048 0.061972 0.051950 -0.067742 0.081195 -0.068611
|
|---|
| 3048 | 1C 1px 0.139824 0.158172 0.297244 -0.071153 0.197796 -0.119828
|
|---|
| 3049 | 1C 1py 0.364199 0.129775 -0.166278 -0.311559 0.185670 -0.235786
|
|---|
| 3050 | 1C 3s 0.250734 0.125429 -0.000088 -0.359490 0.303417 -0.722078
|
|---|
| 3051 | 1C 2pz 0.085830 0.047750 -0.185779 -0.079666 0.054372 0.006697
|
|---|
| 3052 | 1C 2px 0.140891 0.101317 -1.062879 -0.164325 0.065214 0.011616
|
|---|
| 3053 | 1C 2py 0.310131 0.134119 0.594185 -0.232168 0.236696 0.022834
|
|---|
| 3054 | 1C 1dz2 -0.139425 -0.071902 -0.039869 0.164003 -0.131856 0.097235
|
|---|
| 3055 | 1C 1dxz 0.070902 0.022211 -0.172118 -0.061314 0.079598 -0.044102
|
|---|
| 3056 | 1C 1dyz 0.159605 0.078446 -0.005473 -0.203996 0.173006 -0.243035
|
|---|
| 3057 | 1C 1dx2y2 -0.203849 -0.136602 -0.483844 0.327386 -0.197758 0.387213
|
|---|
| 3058 | 1C 1dxy 0.314665 0.131029 -0.324272 -0.381630 0.374381 -0.562365
|
|---|
| 3059 | 2C 1s -0.001977 -0.029571 0.000012 -0.035149 -0.012691 -0.022695
|
|---|
| 3060 | 2C 2s 0.020912 0.319648 0.000008 0.151958 0.054817 -0.058227
|
|---|
| 3061 | 2C 1pz 0.020594 0.112734 -0.048969 0.093879 0.052313 0.069853
|
|---|
| 3062 | 2C 1px 0.023449 0.429779 0.017732 0.379339 0.130305 0.264157
|
|---|
| 3063 | 2C 1py 0.091814 0.000066 -0.340568 -0.035693 0.115281 0.003761
|
|---|
| 3064 | 2C 3s 0.020411 0.280242 -0.000497 0.442429 0.159848 0.721892
|
|---|
| 3065 | 2C 2pz 0.011061 0.099360 0.175103 0.095142 0.024640 -0.006814
|
|---|
| 3066 | 2C 2px 0.021990 0.376966 -0.063291 0.346731 0.128652 -0.025510
|
|---|
| 3067 | 2C 2py 0.033509 0.003063 1.217931 0.026718 -0.058013 -0.000289
|
|---|
| 3068 | 2C 1dz2 -0.012848 -0.154648 0.038401 -0.196767 -0.065949 -0.094108
|
|---|
| 3069 | 2C 1dxz 0.007852 0.195019 0.075510 0.267868 0.106750 0.241397
|
|---|
| 3070 | 2C 1dyz -0.011033 -0.010761 0.155155 -0.032627 0.008741 -0.063474
|
|---|
| 3071 | 2C 1dx2y2 0.029791 0.416080 -0.038607 0.614720 0.216836 0.681251
|
|---|
| 3072 | 2C 1dxy -0.037647 0.018287 0.581114 0.000908 0.077131 0.036946
|
|---|
| 3073 | 3C 1s 0.024673 -0.016483 -0.000047 0.006564 0.036790 0.022714
|
|---|
| 3074 | 3C 2s -0.266108 0.177809 0.000215 -0.028329 -0.158998 0.058175
|
|---|
| 3075 | 3C 1pz 0.013088 0.023888 -0.100952 0.034728 -0.008479 -0.001455
|
|---|
| 3076 | 3C 1px -0.153697 0.193167 -0.279470 0.058775 -0.232996 -0.144217
|
|---|
| 3077 | 3C 1py 0.340348 -0.171055 -0.174602 0.122720 0.335808 0.232105
|
|---|
| 3078 | 3C 3s -0.236173 0.157411 0.001126 -0.082513 -0.463208 -0.722211
|
|---|
| 3079 | 3C 2pz 0.003827 0.009201 0.360756 -0.018941 0.001444 0.000168
|
|---|
| 3080 | 3C 2px -0.155389 0.136421 0.999311 -0.087211 -0.189193 0.014123
|
|---|
| 3081 | 3C 2py 0.284190 -0.169829 0.623461 0.025066 0.325560 -0.022387
|
|---|
| 3082 | 3C 1dz2 0.170806 -0.114260 0.001301 0.050467 0.281477 0.175746
|
|---|
| 3083 | 3C 1dxz 0.014518 -0.017429 0.096739 0.020805 0.047665 0.110366
|
|---|
| 3084 | 3C 1dyz 0.020977 -0.002121 -0.149775 -0.011602 0.041449 0.074817
|
|---|
| 3085 | 3C 1dx2y2 0.142368 -0.137024 0.522211 0.117099 0.285759 0.308405
|
|---|
| 3086 | 3C 1dxy 0.337339 -0.204902 -0.256903 0.076383 0.608725 0.626892
|
|---|
| 3087 | 4C 1s 0.026553 0.013116 0.000014 0.028564 -0.024106 -0.022711
|
|---|
| 3088 | 4C 2s -0.287200 -0.141568 0.000042 -0.123318 0.104223 -0.058230
|
|---|
| 3089 | 4C 1pz 0.094026 0.061914 -0.052009 0.067732 -0.081183 -0.068609
|
|---|
| 3090 | 4C 1px 0.139684 0.158089 -0.297354 0.071142 -0.197766 -0.119802
|
|---|
| 3091 | 4C 1py 0.364312 0.129499 0.166053 0.311519 -0.185630 -0.235814
|
|---|
| 3092 | 4C 3s -0.250890 -0.125089 -0.000854 -0.359999 0.303384 0.722113
|
|---|
| 3093 | 4C 2pz 0.086011 0.047636 0.185632 0.079580 -0.054379 0.006726
|
|---|
| 3094 | 4C 2px 0.141905 0.100896 1.062708 0.164178 -0.065227 0.011803
|
|---|
| 3095 | 4C 2py 0.309546 0.134171 -0.594813 0.231834 -0.236751 0.022715
|
|---|
| 3096 | 4C 1dz2 0.139400 0.071822 -0.039814 0.163986 -0.131895 -0.097237
|
|---|
| 3097 | 4C 1dxz -0.071001 -0.022120 -0.172147 -0.061321 0.079645 0.044144
|
|---|
| 3098 | 4C 1dyz -0.159626 -0.078313 -0.005373 -0.203962 0.173034 0.243059
|
|---|
| 3099 | 4C 1dx2y2 0.203594 0.136551 -0.484058 0.327269 -0.197702 -0.387137
|
|---|
| 3100 | 4C 1dxy -0.314809 -0.130802 -0.323984 -0.381541 0.374501 0.562489
|
|---|
| 3101 | 5C 1s 0.001966 0.029560 -0.000005 -0.035153 -0.012704 0.022698
|
|---|
| 3102 | 5C 2s -0.020828 -0.319515 0.000027 0.151901 0.054925 0.058226
|
|---|
| 3103 | 5C 1pz 0.020573 0.112730 0.048999 -0.093891 -0.052317 0.069875
|
|---|
| 3104 | 5C 1px 0.023248 0.429674 -0.017595 -0.379254 -0.130288 0.264161
|
|---|
| 3105 | 5C 1py 0.091976 0.000016 0.340564 0.035685 -0.115252 0.003741
|
|---|
| 3106 | 5C 3s -0.020170 -0.280259 0.000316 0.442942 0.159947 -0.721935
|
|---|
| 3107 | 5C 2pz 0.010856 0.099430 -0.174987 -0.095073 -0.024644 -0.006830
|
|---|
| 3108 | 5C 2px 0.021934 0.376839 0.063800 -0.346365 -0.128670 -0.025480
|
|---|
| 3109 | 5C 2py 0.032332 0.003492 -1.218098 -0.026731 0.058043 -0.000509
|
|---|
| 3110 | 5C 1dz2 0.012814 0.154547 0.038297 -0.196732 -0.065991 0.094092
|
|---|
| 3111 | 5C 1dxz -0.007728 -0.195074 0.075488 0.267917 0.106839 -0.241481
|
|---|
| 3112 | 5C 1dyz 0.011104 0.010719 0.155233 -0.032582 0.008790 0.063439
|
|---|
| 3113 | 5C 1dx2y2 -0.029669 -0.415911 -0.038849 0.614575 0.216903 -0.681307
|
|---|
| 3114 | 5C 1dxy 0.037929 -0.018416 0.581104 0.001020 0.077286 -0.037097
|
|---|
| 3115 | 6H 1s -0.391394 0.261421 -0.000038 0.099391 0.555476 -0.422497
|
|---|
| 3116 | 6H 2s -0.378237 0.252663 -0.000034 0.072060 0.402813 -0.165279
|
|---|
| 3117 | 6H 1pz -0.008867 -0.005804 0.105285 0.024433 -0.000297 -0.002515
|
|---|
| 3118 | 6H 1px -0.370800 0.215295 0.291626 0.136179 0.382782 -0.252895
|
|---|
| 3119 | 6H 1py 0.563448 -0.396465 0.181942 -0.072661 -0.641907 0.406945
|
|---|
| 3120 | 7H 1s -0.422142 -0.208301 0.000089 0.431345 -0.363819 0.422401
|
|---|
| 3121 | 7H 2s -0.408315 -0.201257 0.000112 0.312884 -0.263857 0.165258
|
|---|
| 3122 | 7H 1pz 0.184781 0.085575 0.054184 -0.153689 0.113427 -0.120268
|
|---|
| 3123 | 7H 1px 0.331754 0.131803 0.310132 -0.300200 0.160710 -0.210196
|
|---|
| 3124 | 7H 1py 0.620286 0.323984 -0.173550 -0.475189 0.452528 -0.413334
|
|---|
| 3125 | 8H 1s -0.030858 -0.469809 0.000032 -0.530875 -0.191679 -0.422391
|
|---|
| 3126 | 8H 2s -0.029664 -0.454255 -0.000016 -0.385080 -0.139024 -0.165275
|
|---|
| 3127 | 8H 1pz 0.008871 0.207288 -0.051096 0.186519 0.054904 0.122409
|
|---|
| 3128 | 8H 1px 0.053185 0.782150 0.018468 0.688961 0.253267 0.463070
|
|---|
| 3129 | 8H 1py -0.032069 0.013183 -0.355363 0.037339 -0.072836 0.006614
|
|---|
| 3130 | 9H 1s 0.391336 -0.261556 -0.000402 0.099269 0.555511 0.422485
|
|---|
| 3131 | 9H 2s 0.378199 -0.252762 -0.000274 0.072028 0.402849 0.165275
|
|---|
| 3132 | 9H 1pz -0.009011 -0.005746 -0.105277 -0.024454 0.000192 -0.002607
|
|---|
| 3133 | 9H 1px -0.371024 0.215543 -0.291306 -0.136075 -0.382877 -0.252978
|
|---|
| 3134 | 9H 1py 0.563186 -0.396593 -0.182432 0.072476 0.641910 0.406877
|
|---|
| 3135 | 10H 1s 0.422143 0.208022 -0.000143 0.431241 -0.363870 -0.422436
|
|---|
| 3136 | 10H 2s 0.408335 0.200987 -0.000148 0.312763 -0.263870 -0.165271
|
|---|
| 3137 | 10H 1pz 0.184735 0.085491 -0.054266 0.153653 -0.113443 -0.120277
|
|---|
| 3138 | 10H 1px 0.331558 0.131666 -0.310307 0.300131 -0.160695 -0.210195
|
|---|
| 3139 | 10H 1py 0.620403 0.323513 0.173300 0.475098 -0.452595 -0.413375
|
|---|
| 3140 | 11H 1s 0.030681 0.469672 0.000104 -0.530780 -0.191764 0.422436
|
|---|
| 3141 | 11H 2s 0.029480 0.454147 0.000108 -0.384950 -0.139055 0.165293
|
|---|
| 3142 | 11H 1pz 0.008846 0.207260 0.051118 -0.186556 -0.054958 0.122475
|
|---|
| 3143 | 11H 1px 0.052869 0.781912 -0.018399 -0.688831 -0.253372 0.463100
|
|---|
| 3144 | 11H 1py -0.031825 0.013139 0.355416 -0.037339 0.072873 0.006629
|
|---|
| 3145 |
|
|---|
| 3146 |
|
|---|
| 3147 |
|
|---|
| 3148 | ********************************
|
|---|
| 3149 | * MULLIKEN POPULATION ANALYSIS *
|
|---|
| 3150 | ********************************
|
|---|
| 3151 |
|
|---|
| 3152 | -----------------------
|
|---|
| 3153 | MULLIKEN ATOMIC CHARGES
|
|---|
| 3154 | -----------------------
|
|---|
| 3155 | 0 C : -0.082963
|
|---|
| 3156 | 1 C : -0.082982
|
|---|
| 3157 | 2 C : -0.082927
|
|---|
| 3158 | 3 C : -0.082965
|
|---|
| 3159 | 4 C : -0.082980
|
|---|
| 3160 | 5 C : -0.082931
|
|---|
| 3161 | 6 H : 0.082966
|
|---|
| 3162 | 7 H : 0.082971
|
|---|
| 3163 | 8 H : 0.082936
|
|---|
| 3164 | 9 H : 0.082964
|
|---|
| 3165 | 10 H : 0.082973
|
|---|
| 3166 | 11 H : 0.082938
|
|---|
| 3167 | Sum of atomic charges: 0.0000000
|
|---|
| 3168 |
|
|---|
| 3169 | --------------------------------
|
|---|
| 3170 | MULLIKEN REDUCED ORBITAL CHARGES
|
|---|
| 3171 | --------------------------------
|
|---|
| 3172 | 0 C s : 3.171317 s : 3.171317
|
|---|
| 3173 | pz : 0.983816 p : 2.876974
|
|---|
| 3174 | px : 0.940708
|
|---|
| 3175 | py : 0.952450
|
|---|
| 3176 | dz2 : 0.003684 d : 0.034671
|
|---|
| 3177 | dxz : 0.004995
|
|---|
| 3178 | dyz : 0.003665
|
|---|
| 3179 | dx2y2 : 0.010202
|
|---|
| 3180 | dxy : 0.012125
|
|---|
| 3181 | 1 C s : 3.171346 s : 3.171346
|
|---|
| 3182 | pz : 0.985862 p : 2.876964
|
|---|
| 3183 | px : 0.937852
|
|---|
| 3184 | py : 0.953251
|
|---|
| 3185 | dz2 : 0.002956 d : 0.034672
|
|---|
| 3186 | dxz : 0.005356
|
|---|
| 3187 | dyz : 0.004042
|
|---|
| 3188 | dx2y2 : 0.010793
|
|---|
| 3189 | dxy : 0.011526
|
|---|
| 3190 | 2 C s : 3.171340 s : 3.171340
|
|---|
| 3191 | pz : 0.985982 p : 2.876918
|
|---|
| 3192 | px : 0.961880
|
|---|
| 3193 | py : 0.929056
|
|---|
| 3194 | dz2 : 0.002928 d : 0.034669
|
|---|
| 3195 | dxz : 0.003139
|
|---|
| 3196 | dyz : 0.006284
|
|---|
| 3197 | dx2y2 : 0.012483
|
|---|
| 3198 | dxy : 0.009836
|
|---|
| 3199 | 3 C s : 3.171319 s : 3.171319
|
|---|
| 3200 | pz : 0.983813 p : 2.876975
|
|---|
| 3201 | px : 0.940705
|
|---|
| 3202 | py : 0.952457
|
|---|
| 3203 | dz2 : 0.003684 d : 0.034671
|
|---|
| 3204 | dxz : 0.004995
|
|---|
| 3205 | dyz : 0.003665
|
|---|
| 3206 | dx2y2 : 0.010201
|
|---|
| 3207 | dxy : 0.012127
|
|---|
| 3208 | 4 C s : 3.171340 s : 3.171340
|
|---|
| 3209 | pz : 0.985867 p : 2.876967
|
|---|
| 3210 | px : 0.937860
|
|---|
| 3211 | py : 0.953240
|
|---|
| 3212 | dz2 : 0.002956 d : 0.034672
|
|---|
| 3213 | dxz : 0.005356
|
|---|
| 3214 | dyz : 0.004042
|
|---|
| 3215 | dx2y2 : 0.010793
|
|---|
| 3216 | dxy : 0.011526
|
|---|
| 3217 | 5 C s : 3.171339 s : 3.171339
|
|---|
| 3218 | pz : 0.985978 p : 2.876923
|
|---|
| 3219 | px : 0.961894
|
|---|
| 3220 | py : 0.929050
|
|---|
| 3221 | dz2 : 0.002928 d : 0.034670
|
|---|
| 3222 | dxz : 0.003140
|
|---|
| 3223 | dyz : 0.006284
|
|---|
| 3224 | dx2y2 : 0.012482
|
|---|
| 3225 | dxy : 0.009836
|
|---|
| 3226 | 6 H s : 0.904762 s : 0.904762
|
|---|
| 3227 | pz : 0.002665 p : 0.012272
|
|---|
| 3228 | px : 0.003560
|
|---|
| 3229 | py : 0.006048
|
|---|
| 3230 | 7 H s : 0.904757 s : 0.904757
|
|---|
| 3231 | pz : 0.003023 p : 0.012272
|
|---|
| 3232 | px : 0.003068
|
|---|
| 3233 | py : 0.006180
|
|---|
| 3234 | 8 H s : 0.904791 s : 0.904791
|
|---|
| 3235 | pz : 0.003037 p : 0.012273
|
|---|
| 3236 | px : 0.007295
|
|---|
| 3237 | py : 0.001940
|
|---|
| 3238 | 9 H s : 0.904764 s : 0.904764
|
|---|
| 3239 | pz : 0.002665 p : 0.012272
|
|---|
| 3240 | px : 0.003560
|
|---|
| 3241 | py : 0.006047
|
|---|
| 3242 | 10 H s : 0.904755 s : 0.904755
|
|---|
| 3243 | pz : 0.003023 p : 0.012272
|
|---|
| 3244 | px : 0.003068
|
|---|
| 3245 | py : 0.006180
|
|---|
| 3246 | 11 H s : 0.904789 s : 0.904789
|
|---|
| 3247 | pz : 0.003037 p : 0.012273
|
|---|
| 3248 | px : 0.007295
|
|---|
| 3249 | py : 0.001940
|
|---|
| 3250 |
|
|---|
| 3251 |
|
|---|
| 3252 | *******************************
|
|---|
| 3253 | * LOEWDIN POPULATION ANALYSIS *
|
|---|
| 3254 | *******************************
|
|---|
| 3255 |
|
|---|
| 3256 | ----------------------
|
|---|
| 3257 | LOEWDIN ATOMIC CHARGES
|
|---|
| 3258 | ----------------------
|
|---|
| 3259 | 0 C : -0.072260
|
|---|
| 3260 | 1 C : -0.072256
|
|---|
| 3261 | 2 C : -0.072249
|
|---|
| 3262 | 3 C : -0.072259
|
|---|
| 3263 | 4 C : -0.072257
|
|---|
| 3264 | 5 C : -0.072248
|
|---|
| 3265 | 6 H : 0.072263
|
|---|
| 3266 | 7 H : 0.072256
|
|---|
| 3267 | 8 H : 0.072244
|
|---|
| 3268 | 9 H : 0.072262
|
|---|
| 3269 | 10 H : 0.072259
|
|---|
| 3270 | 11 H : 0.072246
|
|---|
| 3271 |
|
|---|
| 3272 | -------------------------------
|
|---|
| 3273 | LOEWDIN REDUCED ORBITAL CHARGES
|
|---|
| 3274 | -------------------------------
|
|---|
| 3275 | 0 C s : 2.898667 s : 2.898667
|
|---|
| 3276 | pz : 0.982879 p : 3.090020
|
|---|
| 3277 | px : 1.054328
|
|---|
| 3278 | py : 1.052812
|
|---|
| 3279 | dz2 : 0.007064 d : 0.083573
|
|---|
| 3280 | dxz : 0.011475
|
|---|
| 3281 | dyz : 0.007902
|
|---|
| 3282 | dx2y2 : 0.026863
|
|---|
| 3283 | dxy : 0.030269
|
|---|
| 3284 | 1 C s : 2.898689 s : 2.898689
|
|---|
| 3285 | pz : 0.982171 p : 3.089996
|
|---|
| 3286 | px : 1.055287
|
|---|
| 3287 | py : 1.052538
|
|---|
| 3288 | dz2 : 0.005846 d : 0.083571
|
|---|
| 3289 | dxz : 0.011934
|
|---|
| 3290 | dyz : 0.008052
|
|---|
| 3291 | dx2y2 : 0.028092
|
|---|
| 3292 | dxy : 0.029647
|
|---|
| 3293 | 2 C s : 2.898681 s : 2.898681
|
|---|
| 3294 | pz : 0.982132 p : 3.090000
|
|---|
| 3295 | px : 1.046828
|
|---|
| 3296 | py : 1.061040
|
|---|
| 3297 | dz2 : 0.005799 d : 0.083569
|
|---|
| 3298 | dxz : 0.005645
|
|---|
| 3299 | dyz : 0.014355
|
|---|
| 3300 | dx2y2 : 0.031348
|
|---|
| 3301 | dxy : 0.026420
|
|---|
| 3302 | 3 C s : 2.898669 s : 2.898669
|
|---|
| 3303 | pz : 0.982876 p : 3.090018
|
|---|
| 3304 | px : 1.054339
|
|---|
| 3305 | py : 1.052803
|
|---|
| 3306 | dz2 : 0.007064 d : 0.083572
|
|---|
| 3307 | dxz : 0.011475
|
|---|
| 3308 | dyz : 0.007902
|
|---|
| 3309 | dx2y2 : 0.026859
|
|---|
| 3310 | dxy : 0.030273
|
|---|
| 3311 | 4 C s : 2.898682 s : 2.898682
|
|---|
| 3312 | pz : 0.982177 p : 3.090002
|
|---|
| 3313 | px : 1.055298
|
|---|
| 3314 | py : 1.052527
|
|---|
| 3315 | dz2 : 0.005846 d : 0.083574
|
|---|
| 3316 | dxz : 0.011936
|
|---|
| 3317 | dyz : 0.008052
|
|---|
| 3318 | dx2y2 : 0.028091
|
|---|
| 3319 | dxy : 0.029648
|
|---|
| 3320 | 5 C s : 2.898672 s : 2.898672
|
|---|
| 3321 | pz : 0.982138 p : 3.090005
|
|---|
| 3322 | px : 1.046828
|
|---|
| 3323 | py : 1.061039
|
|---|
| 3324 | dz2 : 0.005800 d : 0.083572
|
|---|
| 3325 | dxz : 0.005647
|
|---|
| 3326 | dyz : 0.014356
|
|---|
| 3327 | dx2y2 : 0.031348
|
|---|
| 3328 | dxy : 0.026421
|
|---|
| 3329 | 6 H s : 0.888040 s : 0.888040
|
|---|
| 3330 | pz : 0.007606 p : 0.039697
|
|---|
| 3331 | px : 0.011575
|
|---|
| 3332 | py : 0.020517
|
|---|
| 3333 | 7 H s : 0.888048 s : 0.888048
|
|---|
| 3334 | pz : 0.008889 p : 0.039695
|
|---|
| 3335 | px : 0.009819
|
|---|
| 3336 | py : 0.020987
|
|---|
| 3337 | 8 H s : 0.888060 s : 0.888060
|
|---|
| 3338 | pz : 0.008938 p : 0.039696
|
|---|
| 3339 | px : 0.024940
|
|---|
| 3340 | py : 0.005818
|
|---|
| 3341 | 9 H s : 0.888041 s : 0.888041
|
|---|
| 3342 | pz : 0.007606 p : 0.039697
|
|---|
| 3343 | px : 0.011577
|
|---|
| 3344 | py : 0.020514
|
|---|
| 3345 | 10 H s : 0.888046 s : 0.888046
|
|---|
| 3346 | pz : 0.008889 p : 0.039695
|
|---|
| 3347 | px : 0.009819
|
|---|
| 3348 | py : 0.020987
|
|---|
| 3349 | 11 H s : 0.888058 s : 0.888058
|
|---|
| 3350 | pz : 0.008939 p : 0.039696
|
|---|
| 3351 | px : 0.024939
|
|---|
| 3352 | py : 0.005818
|
|---|
| 3353 |
|
|---|
| 3354 |
|
|---|
| 3355 | *****************************
|
|---|
| 3356 | * MAYER POPULATION ANALYSIS *
|
|---|
| 3357 | *****************************
|
|---|
| 3358 |
|
|---|
| 3359 | NA - Mulliken gross atomic population
|
|---|
| 3360 | ZA - Total nuclear charge
|
|---|
| 3361 | QA - Mulliken gross atomic charge
|
|---|
| 3362 | VA - Mayer's total valence
|
|---|
| 3363 | BVA - Mayer's bonded valence
|
|---|
| 3364 | FA - Mayer's free valence
|
|---|
| 3365 |
|
|---|
| 3366 | ATOM NA ZA QA VA BVA FA
|
|---|
| 3367 | 0 C 6.0830 6.0000 -0.0830 3.9590 3.9590 -0.0000
|
|---|
| 3368 | 1 C 6.0830 6.0000 -0.0830 3.9590 3.9590 0.0000
|
|---|
| 3369 | 2 C 6.0829 6.0000 -0.0829 3.9590 3.9590 0.0000
|
|---|
| 3370 | 3 C 6.0830 6.0000 -0.0830 3.9590 3.9590 0.0000
|
|---|
| 3371 | 4 C 6.0830 6.0000 -0.0830 3.9590 3.9590 0.0000
|
|---|
| 3372 | 5 C 6.0829 6.0000 -0.0829 3.9590 3.9590 0.0000
|
|---|
| 3373 | 6 H 0.9170 1.0000 0.0830 0.9574 0.9574 0.0000
|
|---|
| 3374 | 7 H 0.9170 1.0000 0.0830 0.9574 0.9574 -0.0000
|
|---|
| 3375 | 8 H 0.9171 1.0000 0.0829 0.9574 0.9574 -0.0000
|
|---|
| 3376 | 9 H 0.9170 1.0000 0.0830 0.9574 0.9574 0.0000
|
|---|
| 3377 | 10 H 0.9170 1.0000 0.0830 0.9574 0.9574 0.0000
|
|---|
| 3378 | 11 H 0.9171 1.0000 0.0829 0.9574 0.9574 0.0000
|
|---|
| 3379 |
|
|---|
| 3380 | Mayer bond orders larger than 0.100000
|
|---|
| 3381 | B( 0-C , 1-C ) : 1.4510 B( 0-C , 5-C ) : 1.4512 B( 0-C , 6-H ) : 0.9440
|
|---|
| 3382 | B( 1-C , 2-C ) : 1.4511 B( 1-C , 7-H ) : 0.9440 B( 2-C , 3-C ) : 1.4510
|
|---|
| 3383 | B( 2-C , 8-H ) : 0.9440 B( 3-C , 4-C ) : 1.4512 B( 3-C , 9-H ) : 0.9440
|
|---|
| 3384 | B( 4-C , 5-C ) : 1.4509 B( 4-C , 10-H ) : 0.9440 B( 5-C , 11-H ) : 0.9440
|
|---|
| 3385 |
|
|---|
| 3386 |
|
|---|
| 3387 | -------
|
|---|
| 3388 | TIMINGS
|
|---|
| 3389 | -------
|
|---|
| 3390 |
|
|---|
| 3391 | Total SCF time: 0 days 0 hours 0 min 18 sec
|
|---|
| 3392 |
|
|---|
| 3393 | Total time .... 18.233 sec
|
|---|
| 3394 | Sum of individual times .... 17.122 sec ( 93.9%)
|
|---|
| 3395 |
|
|---|
| 3396 | Fock matrix formation .... 10.895 sec ( 59.8%)
|
|---|
| 3397 | Split-RI-J .... 2.670 sec ( 24.5% of F)
|
|---|
| 3398 | Chain of spheres X .... 4.757 sec ( 43.7% of F)
|
|---|
| 3399 | XC integration .... 1.537 sec ( 14.1% of F)
|
|---|
| 3400 | Basis function eval. .... 0.281 sec ( 18.3% of XC)
|
|---|
| 3401 | Density eval. .... 0.237 sec ( 15.4% of XC)
|
|---|
| 3402 | XC-Functional eval. .... 0.087 sec ( 5.7% of XC)
|
|---|
| 3403 | XC-Potential eval. .... 0.182 sec ( 11.8% of XC)
|
|---|
| 3404 | Diagonalization .... 1.596 sec ( 8.8%)
|
|---|
| 3405 | Density matrix formation .... 0.134 sec ( 0.7%)
|
|---|
| 3406 | Population analysis .... 0.192 sec ( 1.1%)
|
|---|
| 3407 | Initial guess .... 0.160 sec ( 0.9%)
|
|---|
| 3408 | Orbital Transformation .... 0.000 sec ( 0.0%)
|
|---|
| 3409 | Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|---|
| 3410 | DIIS solution .... 1.099 sec ( 6.0%)
|
|---|
| 3411 | SOSCF solution .... 1.201 sec ( 6.6%)
|
|---|
| 3412 | Grid generation .... 1.845 sec ( 10.1%)
|
|---|
| 3413 |
|
|---|
| 3414 | Maximum memory used throughout the entire SCF-calculation: 48.7 MB
|
|---|
| 3415 |
|
|---|
| 3416 | ------------------------- --------------------
|
|---|
| 3417 | FINAL SINGLE POINT ENERGY -232.099021929305
|
|---|
| 3418 | ------------------------- --------------------
|
|---|
| 3419 |
|
|---|
| 3420 |
|
|---|
| 3421 |
|
|---|
| 3422 | ************************************************************
|
|---|
| 3423 | * Program running with 12 parallel MPI-processes *
|
|---|
| 3424 | * working on a common directory *
|
|---|
| 3425 | ************************************************************
|
|---|
| 3426 | ------------------------------------------------------------------------------
|
|---|
| 3427 | ORCA SCF GRADIENT CALCULATION
|
|---|
| 3428 | ------------------------------------------------------------------------------
|
|---|
| 3429 |
|
|---|
| 3430 | ... reading COSX grid (gridx3)
|
|---|
| 3431 | Gradient of the Kohn-Sham DFT energy:
|
|---|
| 3432 | Kohn-Sham wavefunction type ... RKS
|
|---|
| 3433 | Hartree-Fock exchange scaling ... 0.200
|
|---|
| 3434 | Number of operators ... 1
|
|---|
| 3435 | Number of atoms ... 12
|
|---|
| 3436 | Basis set dimensions ... 114
|
|---|
| 3437 | Integral neglect threshold ... 2.5e-11
|
|---|
| 3438 | Integral primitive cutoff ... 2.5e-12
|
|---|
| 3439 | SHARK Integral package ... ON
|
|---|
| 3440 |
|
|---|
| 3441 | Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|---|
| 3442 | HCore & Overlap gradient (SHARK) ... done ( 0.2 sec)
|
|---|
| 3443 | RI-J gradient (SHARK) ... done ( 0.4 sec)
|
|---|
| 3444 | COSX-gradient ... done ( 1.1 sec)
|
|---|
| 3445 | Exchange-correlation gradient ... done
|
|---|
| 3446 |
|
|---|
| 3447 | ------------------
|
|---|
| 3448 | CARTESIAN GRADIENT
|
|---|
| 3449 | ------------------
|
|---|
| 3450 |
|
|---|
| 3451 | 1 C : -0.000046327 0.000000660 -0.000024102
|
|---|
| 3452 | 2 C : 0.000017014 0.000030662 0.000004786
|
|---|
| 3453 | 3 C : 0.000045132 0.000003483 0.000017466
|
|---|
| 3454 | 4 C : -0.000016418 -0.000040516 -0.000007110
|
|---|
| 3455 | 5 C : 0.000012691 -0.000033436 0.000003987
|
|---|
| 3456 | 6 C : -0.000030296 0.000034467 -0.000000526
|
|---|
| 3457 | 7 H : -0.000003181 0.000016136 -0.000008019
|
|---|
| 3458 | 8 H : 0.000002700 0.000016945 -0.000007721
|
|---|
| 3459 | 9 H : 0.000011400 0.000023943 0.000008531
|
|---|
| 3460 | 10 H : 0.000018462 -0.000006622 0.000018616
|
|---|
| 3461 | 11 H : -0.000000962 -0.000018604 0.000007577
|
|---|
| 3462 | 12 H : -0.000010265 -0.000027149 -0.000013433
|
|---|
| 3463 |
|
|---|
| 3464 | Difference to translation invariance:
|
|---|
| 3465 | : -0.0000000504 -0.0000000302 0.0000000518
|
|---|
| 3466 |
|
|---|
| 3467 | Difference to rotation invariance:
|
|---|
| 3468 | : -0.0003260880 -0.0001195364 0.0003109453
|
|---|
| 3469 |
|
|---|
| 3470 | Norm of the cartesian gradient ... 0.0001237748
|
|---|
| 3471 | RMS gradient ... 0.0000206291
|
|---|
| 3472 | MAX gradient ... 0.0000463266
|
|---|
| 3473 |
|
|---|
| 3474 | -------
|
|---|
| 3475 | TIMINGS
|
|---|
| 3476 | -------
|
|---|
| 3477 |
|
|---|
| 3478 | Total SCF gradient time ... 2.835 sec
|
|---|
| 3479 |
|
|---|
| 3480 | One electron gradient .... 0.209 sec ( 7.4%)
|
|---|
| 3481 | RI-J Coulomb gradient .... 0.375 sec ( 13.2%)
|
|---|
| 3482 | COSX gradient .... 1.118 sec ( 39.4%)
|
|---|
| 3483 | XC gradient .... 0.263 sec ( 9.3%)
|
|---|
| 3484 |
|
|---|
| 3485 | Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB
|
|---|
| 3486 |
|
|---|
| 3487 | ***************************************
|
|---|
| 3488 | * ORCA property calculations *
|
|---|
| 3489 | ***************************************
|
|---|
| 3490 |
|
|---|
| 3491 | ---------------------
|
|---|
| 3492 | Active property flags
|
|---|
| 3493 | ---------------------
|
|---|
| 3494 | (+) Dipole Moment
|
|---|
| 3495 |
|
|---|
| 3496 |
|
|---|
| 3497 | ------------------------------------------------------------------------------
|
|---|
| 3498 | ORCA ELECTRIC PROPERTIES CALCULATION
|
|---|
| 3499 | ------------------------------------------------------------------------------
|
|---|
| 3500 |
|
|---|
| 3501 | Dipole Moment Calculation ... on
|
|---|
| 3502 | Quadrupole Moment Calculation ... off
|
|---|
| 3503 | Polarizability Calculation ... off
|
|---|
| 3504 | GBWName ... benzeno.gbw
|
|---|
| 3505 | Electron density ... benzeno.scfp
|
|---|
| 3506 | The origin for moment calculation is the CENTER OF MASS = (-0.000020, -0.000005 -0.000008)
|
|---|
| 3507 |
|
|---|
| 3508 | -------------
|
|---|
| 3509 | DIPOLE MOMENT
|
|---|
| 3510 | -------------
|
|---|
| 3511 | X Y Z
|
|---|
| 3512 | Electronic contribution: -0.00011 -0.00003 -0.00003
|
|---|
| 3513 | Nuclear contribution : 0.00013 0.00003 0.00004
|
|---|
| 3514 | -----------------------------------------
|
|---|
| 3515 | Total Dipole Moment : 0.00002 0.00001 0.00001
|
|---|
| 3516 | -----------------------------------------
|
|---|
| 3517 | Magnitude (a.u.) : 0.00002
|
|---|
| 3518 | Magnitude (Debye) : 0.00006
|
|---|
| 3519 |
|
|---|
| 3520 |
|
|---|
| 3521 |
|
|---|
| 3522 | --------------------
|
|---|
| 3523 | Rotational spectrum
|
|---|
| 3524 | --------------------
|
|---|
| 3525 |
|
|---|
| 3526 | Rotational constants in cm-1: 0.189452 0.189426 0.094719
|
|---|
| 3527 | Rotational constants in MHz : 5679.626410 5678.844237 2839.617672
|
|---|
| 3528 |
|
|---|
| 3529 | Dipole components along the rotational axes:
|
|---|
| 3530 | x,y,z [a.u.] : -0.000005 0.000023 0.000000
|
|---|
| 3531 | x,y,z [Debye]: -0.000012 0.000057 0.000001
|
|---|
| 3532 |
|
|---|
| 3533 |
|
|---|
| 3534 |
|
|---|
| 3535 | ----------------------------------------------------------------------------
|
|---|
| 3536 | ORCA NUMERICAL FREQUENCIES
|
|---|
| 3537 | (12-process run)
|
|---|
| 3538 | ----------------------------------------------------------------------------
|
|---|
| 3539 |
|
|---|
| 3540 | Number of atoms ... 12
|
|---|
| 3541 | Central differences ... used
|
|---|
| 3542 | Number of displacements ... 72
|
|---|
| 3543 | Numerical increment ... 5.000e-03 bohr
|
|---|
| 3544 | IR-spectrum generation ... on
|
|---|
| 3545 | Raman-spectrum generation ... off
|
|---|
| 3546 | Surface Crossing Hessian ... off
|
|---|
| 3547 |
|
|---|
| 3548 | The output will be reduced. Please look at the following files:
|
|---|
| 3549 | SCF program output ... >benzeno.lastscf
|
|---|
| 3550 | Integral program output ... >benzeno.lastint
|
|---|
| 3551 | Gradient program output ... >benzeno.lastgrad
|
|---|
| 3552 | Dipole moment program output ... >benzeno.lastmom
|
|---|
| 3553 | AutoCI program output ... >benzeno.lastautoci
|
|---|
| 3554 |
|
|---|
| 3555 | << Calculating on displaced geometry 2 (of 72) >>
|
|---|
| 3556 | << Calculating on displaced geometry 7 (of 72) >>
|
|---|
| 3557 | << Calculating on displaced geometry 9 (of 72) >>
|
|---|
| 3558 | << Calculating on displaced geometry 3 (of 72) >>
|
|---|
| 3559 | << Calculating on displaced geometry 5 (of 72) >>
|
|---|
| 3560 | << Calculating on displaced geometry 8 (of 72) >>
|
|---|
| 3561 | << Calculating on displaced geometry 1 (of 72) >>
|
|---|
| 3562 | << Calculating on displaced geometry 4 (of 72) >>
|
|---|
| 3563 | << Calculating on displaced geometry 11 (of 72) >>
|
|---|
| 3564 | << Calculating on displaced geometry 10 (of 72) >>
|
|---|
| 3565 | << Calculating on displaced geometry 12 (of 72) >>
|
|---|
| 3566 | << Calculating on displaced geometry 6 (of 72) >>
|
|---|
| 3567 | << Calculating on displaced geometry 13 (of 72) >>
|
|---|
| 3568 | << Calculating on displaced geometry 14 (of 72) >>
|
|---|
| 3569 | << Calculating on displaced geometry 15 (of 72) >>
|
|---|
| 3570 | << Calculating on displaced geometry 16 (of 72) >>
|
|---|
| 3571 | << Calculating on displaced geometry 17 (of 72) >>
|
|---|
| 3572 | << Calculating on displaced geometry 18 (of 72) >>
|
|---|
| 3573 | << Calculating on displaced geometry 21 (of 72) >>
|
|---|
| 3574 | << Calculating on displaced geometry 20 (of 72) >>
|
|---|
| 3575 | << Calculating on displaced geometry 22 (of 72) >>
|
|---|
| 3576 | << Calculating on displaced geometry 19 (of 72) >>
|
|---|
| 3577 | << Calculating on displaced geometry 23 (of 72) >>
|
|---|
| 3578 | << Calculating on displaced geometry 24 (of 72) >>
|
|---|
| 3579 | << Calculating on displaced geometry 25 (of 72) >>
|
|---|
| 3580 | << Calculating on displaced geometry 26 (of 72) >>
|
|---|
| 3581 | << Calculating on displaced geometry 27 (of 72) >>
|
|---|
| 3582 | << Calculating on displaced geometry 28 (of 72) >>
|
|---|
| 3583 | << Calculating on displaced geometry 30 (of 72) >>
|
|---|
| 3584 | << Calculating on displaced geometry 29 (of 72) >>
|
|---|
| 3585 | << Calculating on displaced geometry 31 (of 72) >>
|
|---|
| 3586 | << Calculating on displaced geometry 32 (of 72) >>
|
|---|
| 3587 | << Calculating on displaced geometry 34 (of 72) >>
|
|---|
| 3588 | << Calculating on displaced geometry 33 (of 72) >>
|
|---|
| 3589 | << Calculating on displaced geometry 35 (of 72) >>
|
|---|
| 3590 | << Calculating on displaced geometry 36 (of 72) >>
|
|---|
| 3591 | << Calculating on displaced geometry 37 (of 72) >>
|
|---|
| 3592 | << Calculating on displaced geometry 40 (of 72) >>
|
|---|
| 3593 | << Calculating on displaced geometry 38 (of 72) >>
|
|---|
| 3594 | << Calculating on displaced geometry 42 (of 72) >>
|
|---|
| 3595 | << Calculating on displaced geometry 41 (of 72) >>
|
|---|
| 3596 | << Calculating on displaced geometry 39 (of 72) >>
|
|---|
| 3597 | << Calculating on displaced geometry 43 (of 72) >>
|
|---|
| 3598 | << Calculating on displaced geometry 44 (of 72) >>
|
|---|
| 3599 | << Calculating on displaced geometry 46 (of 72) >>
|
|---|
| 3600 | << Calculating on displaced geometry 45 (of 72) >>
|
|---|
| 3601 | << Calculating on displaced geometry 47 (of 72) >>
|
|---|
| 3602 | << Calculating on displaced geometry 48 (of 72) >>
|
|---|
| 3603 | << Calculating on displaced geometry 49 (of 72) >>
|
|---|
| 3604 | << Calculating on displaced geometry 50 (of 72) >>
|
|---|
| 3605 | << Calculating on displaced geometry 52 (of 72) >>
|
|---|
| 3606 | << Calculating on displaced geometry 51 (of 72) >>
|
|---|
| 3607 | << Calculating on displaced geometry 54 (of 72) >>
|
|---|
| 3608 | << Calculating on displaced geometry 53 (of 72) >>
|
|---|
| 3609 | << Calculating on displaced geometry 56 (of 72) >>
|
|---|
| 3610 | << Calculating on displaced geometry 55 (of 72) >>
|
|---|
| 3611 | << Calculating on displaced geometry 57 (of 72) >>
|
|---|
| 3612 | << Calculating on displaced geometry 58 (of 72) >>
|
|---|
| 3613 | << Calculating on displaced geometry 59 (of 72) >>
|
|---|
| 3614 | << Calculating on displaced geometry 60 (of 72) >>
|
|---|
| 3615 | << Calculating on displaced geometry 62 (of 72) >>
|
|---|
| 3616 | << Calculating on displaced geometry 61 (of 72) >>
|
|---|
| 3617 | << Calculating on displaced geometry 64 (of 72) >>
|
|---|
| 3618 | << Calculating on displaced geometry 63 (of 72) >>
|
|---|
| 3619 | << Calculating on displaced geometry 65 (of 72) >>
|
|---|
| 3620 | << Calculating on displaced geometry 66 (of 72) >>
|
|---|
| 3621 | << Calculating on displaced geometry 67 (of 72) >>
|
|---|
| 3622 | << Calculating on displaced geometry 68 (of 72) >>
|
|---|
| 3623 | << Calculating on displaced geometry 69 (of 72) >>
|
|---|
| 3624 | << Calculating on displaced geometry 70 (of 72) >>
|
|---|
| 3625 | << Calculating on displaced geometry 71 (of 72) >>
|
|---|
| 3626 | << Calculating on displaced geometry 72 (of 72) >>
|
|---|
| 3627 |
|
|---|
| 3628 | -----------------------
|
|---|
| 3629 | VIBRATIONAL FREQUENCIES
|
|---|
| 3630 | -----------------------
|
|---|
| 3631 |
|
|---|
| 3632 | Scaling factor for frequencies = 1.000000000 (already applied!)
|
|---|
| 3633 |
|
|---|
| 3634 | 0: 0.00 cm**-1
|
|---|
| 3635 | 1: 0.00 cm**-1
|
|---|
| 3636 | 2: 0.00 cm**-1
|
|---|
| 3637 | 3: 0.00 cm**-1
|
|---|
| 3638 | 4: 0.00 cm**-1
|
|---|
| 3639 | 5: 0.00 cm**-1
|
|---|
| 3640 | 6: 413.98 cm**-1
|
|---|
| 3641 | 7: 414.73 cm**-1
|
|---|
| 3642 | 8: 620.50 cm**-1
|
|---|
| 3643 | 9: 620.81 cm**-1
|
|---|
| 3644 | 10: 694.02 cm**-1
|
|---|
| 3645 | 11: 718.03 cm**-1
|
|---|
| 3646 | 12: 864.84 cm**-1
|
|---|
| 3647 | 13: 865.80 cm**-1
|
|---|
| 3648 | 14: 974.09 cm**-1
|
|---|
| 3649 | 15: 975.19 cm**-1
|
|---|
| 3650 | 16: 1013.30 cm**-1
|
|---|
| 3651 | 17: 1017.59 cm**-1
|
|---|
| 3652 | 18: 1017.89 cm**-1
|
|---|
| 3653 | 19: 1061.88 cm**-1
|
|---|
| 3654 | 20: 1065.30 cm**-1
|
|---|
| 3655 | 21: 1179.18 cm**-1
|
|---|
| 3656 | 22: 1201.21 cm**-1
|
|---|
| 3657 | 23: 1201.42 cm**-1
|
|---|
| 3658 | 24: 1353.38 cm**-1
|
|---|
| 3659 | 25: 1380.40 cm**-1
|
|---|
| 3660 | 26: 1522.96 cm**-1
|
|---|
| 3661 | 27: 1527.32 cm**-1
|
|---|
| 3662 | 28: 1649.85 cm**-1
|
|---|
| 3663 | 29: 1650.75 cm**-1
|
|---|
| 3664 | 30: 3171.02 cm**-1
|
|---|
| 3665 | 31: 3180.04 cm**-1
|
|---|
| 3666 | 32: 3180.28 cm**-1
|
|---|
| 3667 | 33: 3194.89 cm**-1
|
|---|
| 3668 | 34: 3195.12 cm**-1
|
|---|
| 3669 | 35: 3204.74 cm**-1
|
|---|
| 3670 |
|
|---|
| 3671 |
|
|---|
| 3672 | ------------
|
|---|
| 3673 | NORMAL MODES
|
|---|
| 3674 | ------------
|
|---|
| 3675 |
|
|---|
| 3676 | These modes are the cartesian displacements weighted by the diagonal matrix
|
|---|
| 3677 | M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom
|
|---|
| 3678 | Thus, these vectors are normalized but *not* orthogonal
|
|---|
| 3679 |
|
|---|
| 3680 | 0 1 2 3 4 5
|
|---|
| 3681 | 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3682 | 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3683 | 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3684 | 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3685 | 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3686 | 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3687 | 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3688 | 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3689 | 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3690 | 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3691 | 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3692 | 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3693 | 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3694 | 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3695 | 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3696 | 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3697 | 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3698 | 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3699 | 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3700 | 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3701 | 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3702 | 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3703 | 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3704 | 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3705 | 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3706 | 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3707 | 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3708 | 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3709 | 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3710 | 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3711 | 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3712 | 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3713 | 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3714 | 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3715 | 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3716 | 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3717 | 6 7 8 9 10 11
|
|---|
| 3718 | 0 0.060939 0.002600 -0.004234 -0.227893 0.008533 -0.052291
|
|---|
| 3719 | 1 0.036377 0.001630 0.236766 0.209189 0.005101 -0.031560
|
|---|
| 3720 | 2 -0.230937 -0.009629 0.037823 -0.027400 -0.032810 0.198099
|
|---|
| 3721 | 3 -0.028187 -0.054124 -0.051052 -0.200467 0.008733 0.052139
|
|---|
| 3722 | 4 -0.017072 -0.032420 0.202218 -0.248100 0.005224 0.030255
|
|---|
| 3723 | 5 0.107357 0.205455 0.017086 -0.091053 -0.032760 -0.198863
|
|---|
| 3724 | 6 -0.032777 0.051484 -0.347236 0.034236 0.008412 -0.050732
|
|---|
| 3725 | 7 -0.019326 0.030801 -0.016493 -0.151769 0.005049 -0.031152
|
|---|
| 3726 | 8 0.123773 -0.195702 -0.092351 -0.015296 -0.032221 0.198845
|
|---|
| 3727 | 9 0.060945 0.002608 0.004239 0.227923 0.008602 0.052216
|
|---|
| 3728 | 10 0.036389 0.001635 -0.236775 -0.209165 0.005141 0.031511
|
|---|
| 3729 | 11 -0.230992 -0.009659 -0.037781 0.027367 -0.033124 -0.197980
|
|---|
| 3730 | 12 -0.028183 -0.054125 0.051043 0.200470 0.008588 -0.052239
|
|---|
| 3731 | 13 -0.017077 -0.032416 -0.202229 0.248077 0.005108 -0.030270
|
|---|
| 3732 | 14 0.107280 0.205456 -0.017093 0.091054 -0.032213 0.199233
|
|---|
| 3733 | 15 -0.032785 0.051484 0.347233 -0.034265 0.008575 0.050669
|
|---|
| 3734 | 16 -0.019341 0.030802 0.016502 0.151769 0.005120 0.031075
|
|---|
| 3735 | 17 0.123870 -0.195700 0.092349 0.015298 -0.032756 -0.198460
|
|---|
| 3736 | 18 0.131885 0.005735 -0.257072 -0.054387 -0.102866 -0.087199
|
|---|
| 3737 | 19 0.078855 0.003365 0.078391 0.316406 -0.061419 -0.052365
|
|---|
| 3738 | 20 -0.501923 -0.020961 -0.055858 0.034393 0.390417 0.336733
|
|---|
| 3739 | 21 -0.060717 -0.116503 0.243272 -0.057663 -0.101946 0.086824
|
|---|
| 3740 | 22 -0.036718 -0.069993 0.037141 -0.326524 -0.061210 0.051940
|
|---|
| 3741 | 23 0.231176 0.443286 0.068163 -0.067224 0.389319 -0.335398
|
|---|
| 3742 | 24 -0.070834 0.111203 -0.347448 0.014913 -0.101916 -0.086274
|
|---|
| 3743 | 25 -0.041800 0.066456 0.011479 0.220819 -0.060697 -0.052265
|
|---|
| 3744 | 26 0.268260 -0.423708 -0.089006 0.037536 0.388432 0.336088
|
|---|
| 3745 | 27 0.131750 0.005707 0.257111 0.054442 -0.102384 0.088092
|
|---|
| 3746 | 28 0.078758 0.003348 -0.078321 -0.316402 -0.061094 0.052883
|
|---|
| 3747 | 29 -0.501018 -0.020819 0.055737 -0.034257 0.388258 -0.340041
|
|---|
| 3748 | 30 -0.060734 -0.116513 -0.243242 0.057627 -0.102086 -0.085891
|
|---|
| 3749 | 31 -0.036733 -0.069995 -0.037134 0.326476 -0.061310 -0.051287
|
|---|
| 3750 | 32 0.231134 0.443320 -0.068300 0.067329 0.389830 0.331789
|
|---|
| 3751 | 33 -0.070797 0.111235 0.347475 -0.014969 -0.101786 0.087278
|
|---|
| 3752 | 34 -0.041770 0.066451 -0.011427 -0.220796 -0.060599 0.052771
|
|---|
| 3753 | 35 0.268192 -0.423758 0.088868 -0.037418 0.387848 -0.339583
|
|---|
| 3754 | 12 13 14 15 16 17
|
|---|
| 3755 | 0 0.020427 0.006314 -0.026517 -0.005392 0.015108 -0.144911
|
|---|
| 3756 | 1 0.012387 0.003473 -0.014730 -0.001723 0.007093 0.233971
|
|---|
| 3757 | 2 -0.078709 -0.023637 0.097147 0.016560 -0.054340 -0.003355
|
|---|
| 3758 | 3 0.015390 -0.014656 0.016764 -0.020040 -0.015162 0.120325
|
|---|
| 3759 | 4 0.009267 -0.008851 0.010376 -0.012420 -0.009884 0.237428
|
|---|
| 3760 | 5 -0.058763 0.055732 -0.063151 0.075542 0.054530 0.071162
|
|---|
| 3761 | 6 -0.004928 -0.020985 0.009860 0.025556 0.012554 0.266642
|
|---|
| 3762 | 7 -0.002971 -0.012491 0.004613 0.014226 0.008595 0.004032
|
|---|
| 3763 | 8 0.018086 0.079374 -0.034040 -0.092234 -0.055879 0.068894
|
|---|
| 3764 | 9 -0.020409 -0.006295 -0.026503 -0.005391 -0.015353 0.144652
|
|---|
| 3765 | 10 -0.012370 -0.003460 -0.014682 -0.001708 -0.007250 -0.234039
|
|---|
| 3766 | 11 0.078373 0.023508 0.097100 0.016553 0.054722 0.003349
|
|---|
| 3767 | 12 -0.015473 0.014631 0.016651 -0.020052 0.015246 -0.120211
|
|---|
| 3768 | 13 -0.009248 0.008838 0.010351 -0.012413 0.010126 -0.237500
|
|---|
| 3769 | 14 0.059059 -0.055634 -0.062698 0.075599 -0.054681 -0.071163
|
|---|
| 3770 | 15 0.004926 0.020977 0.010007 0.025589 -0.012382 -0.266477
|
|---|
| 3771 | 16 0.002900 0.012479 0.004709 0.014241 -0.008656 -0.003880
|
|---|
| 3772 | 17 -0.017838 -0.079286 -0.034506 -0.092292 0.055724 -0.068874
|
|---|
| 3773 | 18 -0.137888 -0.041995 0.137388 0.021535 -0.099636 -0.162328
|
|---|
| 3774 | 19 -0.082178 -0.025413 0.083341 0.014452 -0.061706 0.253657
|
|---|
| 3775 | 20 0.523964 0.159754 -0.535717 -0.091089 0.382361 0.011033
|
|---|
| 3776 | 21 -0.103745 0.098286 -0.091022 0.109204 0.100649 0.135286
|
|---|
| 3777 | 22 -0.062418 0.059097 -0.054534 0.065465 0.059587 0.262203
|
|---|
| 3778 | 23 0.396447 -0.375322 0.349280 -0.417398 -0.386831 0.062654
|
|---|
| 3779 | 24 0.032202 0.138910 -0.047988 -0.132348 -0.104227 0.288290
|
|---|
| 3780 | 25 0.019094 0.082928 -0.032695 -0.081159 -0.061395 0.001863
|
|---|
| 3781 | 26 -0.124086 -0.530547 0.187188 0.510072 0.388504 0.087743
|
|---|
| 3782 | 27 0.137829 0.041961 0.137559 0.021571 0.099972 0.162022
|
|---|
| 3783 | 28 0.082099 0.025380 0.083430 0.014480 0.061855 -0.253760
|
|---|
| 3784 | 29 -0.523431 -0.159509 -0.535604 -0.091051 -0.385356 -0.011562
|
|---|
| 3785 | 30 0.104116 -0.098178 -0.090332 0.109298 -0.101105 -0.135333
|
|---|
| 3786 | 31 0.062790 -0.059011 -0.054057 0.065538 -0.059389 -0.262216
|
|---|
| 3787 | 32 -0.397982 0.374871 0.346567 -0.417746 0.387971 -0.062549
|
|---|
| 3788 | 33 -0.031712 -0.138814 -0.048712 -0.132477 0.104209 -0.288177
|
|---|
| 3789 | 34 -0.018968 -0.082843 -0.033082 -0.081191 0.060768 -0.001888
|
|---|
| 3790 | 35 0.122614 0.530083 0.190050 0.510467 -0.387567 -0.087488
|
|---|
| 3791 | 18 19 20 21 22 23
|
|---|
| 3792 | 0 0.153015 -0.088915 0.021749 -0.027038 0.029653 -0.040646
|
|---|
| 3793 | 1 -0.245733 0.060973 0.089888 -0.016627 0.021449 -0.023195
|
|---|
| 3794 | 2 0.002850 -0.014845 0.020364 -0.009670 0.011153 -0.014202
|
|---|
| 3795 | 3 0.127010 0.078677 0.040159 0.028758 -0.052759 -0.008800
|
|---|
| 3796 | 4 0.249480 0.072699 -0.081756 -0.015525 0.029930 0.001489
|
|---|
| 3797 | 5 0.073628 0.032462 -0.002427 0.005117 -0.009185 -0.002134
|
|---|
| 3798 | 6 -0.280250 0.010217 -0.112781 -0.001751 -0.001705 0.004080
|
|---|
| 3799 | 7 -0.003723 -0.081964 -0.006013 0.033022 -0.022990 -0.056889
|
|---|
| 3800 | 8 -0.076427 -0.009392 -0.031037 0.004757 -0.004099 -0.007877
|
|---|
| 3801 | 9 0.153061 -0.088822 0.021732 -0.027056 -0.029683 0.040667
|
|---|
| 3802 | 10 -0.245808 0.061031 0.089864 -0.016589 -0.021462 0.023182
|
|---|
| 3803 | 11 0.002829 -0.014902 0.020462 -0.009647 -0.011151 0.014187
|
|---|
| 3804 | 12 0.126951 0.078665 0.040108 0.028726 0.052776 0.008771
|
|---|
| 3805 | 13 0.249404 0.072716 -0.081797 -0.015468 -0.029936 -0.001530
|
|---|
| 3806 | 14 0.073635 0.032505 -0.002497 0.005125 0.009188 0.002123
|
|---|
| 3807 | 15 -0.280328 0.010276 -0.112837 -0.001714 0.001681 -0.004098
|
|---|
| 3808 | 16 -0.003710 -0.081932 -0.005999 0.032995 0.023011 0.056906
|
|---|
| 3809 | 17 -0.076490 -0.009429 -0.030992 0.004764 0.004093 0.007882
|
|---|
| 3810 | 18 0.155823 -0.294507 0.333541 -0.333038 0.285335 -0.367694
|
|---|
| 3811 | 19 -0.241117 -0.057537 0.290194 -0.208171 0.180674 -0.227694
|
|---|
| 3812 | 20 -0.003578 -0.081798 0.131700 -0.120368 0.103330 -0.132574
|
|---|
| 3813 | 21 0.128412 0.257929 0.394152 0.354070 -0.490198 -0.070034
|
|---|
| 3814 | 22 0.247643 -0.017533 -0.284127 -0.198027 0.274559 0.036262
|
|---|
| 3815 | 23 0.067676 0.063778 0.058630 0.061725 -0.085172 -0.012878
|
|---|
| 3816 | 24 -0.280973 0.036012 -0.120791 -0.020528 0.008344 0.028356
|
|---|
| 3817 | 25 -0.005938 -0.541915 -0.030871 0.395445 -0.212327 -0.525790
|
|---|
| 3818 | 26 -0.064337 -0.080104 -0.034168 0.056112 -0.031245 -0.074671
|
|---|
| 3819 | 27 0.155950 -0.294544 0.333780 -0.332869 -0.285357 0.367827
|
|---|
| 3820 | 28 -0.241151 -0.057591 0.290380 -0.208077 -0.180735 0.227808
|
|---|
| 3821 | 29 -0.003377 -0.081103 0.130889 -0.120484 -0.103491 0.132819
|
|---|
| 3822 | 30 0.128371 0.258015 0.393837 0.353720 0.490696 0.070231
|
|---|
| 3823 | 31 0.247625 -0.017446 -0.284189 -0.197798 -0.274822 -0.036393
|
|---|
| 3824 | 32 0.067413 0.063394 0.059056 0.061680 0.085280 0.012887
|
|---|
| 3825 | 33 -0.281138 0.035941 -0.120670 -0.020473 -0.008371 -0.028373
|
|---|
| 3826 | 34 -0.005991 -0.541527 -0.031284 0.395084 0.212628 0.526247
|
|---|
| 3827 | 35 -0.064095 -0.079550 -0.034799 0.056023 0.031306 0.074682
|
|---|
| 3828 | 24 25 26 27 28 29
|
|---|
| 3829 | 0 -0.237217 -0.048813 0.072578 0.107936 -0.274874 -0.055129
|
|---|
| 3830 | 1 -0.148351 -0.030636 0.107078 -0.024165 -0.089530 -0.190539
|
|---|
| 3831 | 2 -0.085460 -0.017593 0.036080 0.024748 -0.086036 -0.044224
|
|---|
| 3832 | 3 0.252672 -0.052191 0.096918 -0.093092 0.276755 -0.097157
|
|---|
| 3833 | 4 -0.141775 0.029244 -0.100023 -0.041017 -0.066312 0.194497
|
|---|
| 3834 | 5 0.044026 -0.009066 0.009606 -0.031000 0.062189 0.004931
|
|---|
| 3835 | 6 -0.015401 -0.003013 -0.090102 -0.013698 -0.143859 0.022825
|
|---|
| 3836 | 7 0.289176 0.059336 -0.011509 0.146249 -0.014840 -0.327283
|
|---|
| 3837 | 8 0.041366 0.008518 -0.025565 0.019209 -0.040022 -0.045326
|
|---|
| 3838 | 9 -0.237211 0.048779 0.072691 0.107800 0.275097 0.054913
|
|---|
| 3839 | 10 -0.148214 0.030595 0.107266 -0.024182 0.089453 0.190276
|
|---|
| 3840 | 11 -0.085455 0.017583 0.036184 0.024737 0.086081 0.044123
|
|---|
| 3841 | 12 0.252773 0.052085 0.097057 -0.092869 -0.276979 0.097006
|
|---|
| 3842 | 13 -0.141639 -0.029143 -0.100234 -0.041098 0.066247 -0.194269
|
|---|
| 3843 | 14 0.044074 0.009056 0.009628 -0.030946 -0.062261 -0.004932
|
|---|
| 3844 | 15 -0.015235 0.003065 -0.090113 -0.013801 0.143848 -0.022599
|
|---|
| 3845 | 16 0.289059 -0.059437 -0.011321 0.146241 0.015109 0.327315
|
|---|
| 3846 | 17 0.041398 -0.008520 -0.025546 0.019175 0.040063 0.045391
|
|---|
| 3847 | 18 0.233391 0.328028 -0.396228 -0.189722 0.258311 0.235265
|
|---|
| 3848 | 19 0.145700 0.204227 -0.171670 -0.229414 0.252773 -0.027526
|
|---|
| 3849 | 20 0.082808 0.117938 -0.130906 -0.085985 0.106376 0.057129
|
|---|
| 3850 | 21 -0.249361 0.348704 -0.438062 0.156070 -0.263574 0.252968
|
|---|
| 3851 | 22 0.139033 -0.194692 0.188908 -0.200332 0.246323 0.015058
|
|---|
| 3852 | 23 -0.042738 0.060772 -0.085164 0.009336 -0.030508 0.068555
|
|---|
| 3853 | 24 0.013973 0.020917 -0.112707 0.020275 -0.162429 -0.015146
|
|---|
| 3854 | 25 -0.274846 -0.399056 0.034679 -0.535950 0.013248 0.412245
|
|---|
| 3855 | 26 -0.039840 -0.057201 -0.024196 -0.077639 -0.040583 0.060911
|
|---|
| 3856 | 27 0.232865 -0.327495 -0.396711 -0.189616 -0.258411 -0.234518
|
|---|
| 3857 | 28 0.145660 -0.204003 -0.171956 -0.229348 -0.253253 0.027758
|
|---|
| 3858 | 29 0.082856 -0.117862 -0.131543 -0.086245 -0.106447 -0.056894
|
|---|
| 3859 | 30 -0.249581 -0.348244 -0.438527 0.155654 0.263768 -0.252346
|
|---|
| 3860 | 31 0.139416 0.194547 0.189028 -0.200074 -0.246684 -0.015246
|
|---|
| 3861 | 32 -0.042817 -0.060668 -0.085214 0.009309 0.030518 -0.068434
|
|---|
| 3862 | 33 0.014156 -0.020858 -0.112708 0.020201 0.162481 0.015451
|
|---|
| 3863 | 34 -0.274162 0.399466 0.035190 -0.535548 -0.013927 -0.412255
|
|---|
| 3864 | 35 -0.039672 0.057280 -0.024229 -0.077657 0.040483 -0.060832
|
|---|
| 3865 | 30 31 32 33 34 35
|
|---|
| 3866 | 0 -0.017726 0.011595 0.023121 -0.017481 -0.020997 0.019813
|
|---|
| 3867 | 1 0.028553 -0.021730 -0.035432 0.022977 0.037258 -0.031893
|
|---|
| 3868 | 2 -0.000174 -0.000426 0.000556 -0.000953 0.000315 0.000194
|
|---|
| 3869 | 3 -0.015006 0.021615 -0.001815 0.022539 0.001490 -0.016239
|
|---|
| 3870 | 4 -0.029502 0.042582 0.000714 0.043877 -0.004558 -0.031934
|
|---|
| 3871 | 5 -0.008591 0.012415 -0.000382 0.012796 -0.000317 -0.009284
|
|---|
| 3872 | 6 0.032584 -0.023161 0.041333 0.022322 -0.044385 -0.036181
|
|---|
| 3873 | 7 0.000488 -0.002003 -0.000362 -0.002703 -0.002124 -0.000525
|
|---|
| 3874 | 8 0.008630 -0.006432 0.010801 0.005413 -0.011967 -0.009573
|
|---|
| 3875 | 9 -0.017739 -0.011576 -0.023136 -0.017514 -0.020984 -0.019811
|
|---|
| 3876 | 10 0.028567 0.021691 0.035445 0.023023 0.037219 0.031884
|
|---|
| 3877 | 11 -0.000177 0.000423 -0.000562 -0.000951 0.000306 -0.000198
|
|---|
| 3878 | 12 -0.015029 -0.021606 0.001806 0.022555 0.001482 0.016221
|
|---|
| 3879 | 13 -0.029547 -0.042560 -0.000735 0.043892 -0.004568 0.031890
|
|---|
| 3880 | 14 -0.008604 -0.012408 0.000376 0.012806 -0.000323 0.009273
|
|---|
| 3881 | 15 0.032617 0.023118 -0.041354 0.022347 -0.044380 0.036139
|
|---|
| 3882 | 16 0.000491 0.002006 0.000359 -0.002705 -0.002128 0.000530
|
|---|
| 3883 | 17 0.008642 0.006423 -0.010811 0.005419 -0.011969 0.009566
|
|---|
| 3884 | 18 0.213269 -0.150609 -0.262634 0.173191 0.250601 -0.216046
|
|---|
| 3885 | 19 -0.343147 0.245763 0.420402 -0.271591 -0.407840 0.347581
|
|---|
| 3886 | 20 0.002111 -0.000889 -0.003070 0.002821 0.001772 -0.002175
|
|---|
| 3887 | 21 0.180186 -0.253647 0.003306 -0.250673 0.012589 0.176810
|
|---|
| 3888 | 22 0.354306 -0.498763 0.001529 -0.492278 0.034917 0.347715
|
|---|
| 3889 | 23 0.103079 -0.145042 0.001036 -0.143308 0.008821 0.101148
|
|---|
| 3890 | 24 -0.391693 0.272685 -0.483782 -0.248802 0.498162 0.394319
|
|---|
| 3891 | 25 -0.005673 0.005490 -0.005989 -0.000558 0.008646 0.005603
|
|---|
| 3892 | 26 -0.103599 0.072346 -0.127752 -0.065154 0.132053 0.104267
|
|---|
| 3893 | 27 0.213426 0.150373 0.262798 0.173552 0.250416 0.216027
|
|---|
| 3894 | 28 -0.343311 -0.245320 -0.420555 -0.272096 -0.407436 -0.347468
|
|---|
| 3895 | 29 0.002153 0.000901 0.003144 0.002807 0.001862 0.002219
|
|---|
| 3896 | 30 0.180462 0.253528 -0.003182 -0.250780 0.012657 -0.176579
|
|---|
| 3897 | 31 0.354830 0.498503 -0.001280 -0.492471 0.035052 -0.347240
|
|---|
| 3898 | 32 0.103236 0.144971 -0.000965 -0.143363 0.008857 -0.101013
|
|---|
| 3899 | 33 -0.392085 -0.272169 0.484026 -0.249082 0.498087 -0.393846
|
|---|
| 3900 | 34 -0.005700 -0.005498 0.006016 -0.000517 0.008622 -0.005617
|
|---|
| 3901 | 35 -0.103738 -0.072233 0.127857 -0.065254 0.132078 -0.104176
|
|---|
| 3902 |
|
|---|
| 3903 |
|
|---|
| 3904 | -----------
|
|---|
| 3905 | IR SPECTRUM
|
|---|
| 3906 | -----------
|
|---|
| 3907 |
|
|---|
| 3908 | Mode freq eps Int T**2 TX TY TZ
|
|---|
| 3909 | cm**-1 L/(mol*cm) km/mol a.u.
|
|---|
| 3910 | ----------------------------------------------------------------------------
|
|---|
| 3911 | 6: 413.98 0.000032 0.16 0.000024 (-0.002892 -0.000820 -0.003910)
|
|---|
| 3912 | 7: 414.73 0.000005 0.02 0.000004 ( 0.000047 -0.001804 -0.000552)
|
|---|
| 3913 | 8: 620.50 0.000000 0.00 0.000000 (-0.000022 -0.000013 -0.000023)
|
|---|
| 3914 | 9: 620.81 0.000000 0.00 0.000000 (-0.000071 -0.000033 -0.000012)
|
|---|
| 3915 | 10: 694.02 0.014874 75.17 0.006688 (-0.020535 -0.010767 0.078425)
|
|---|
| 3916 | 11: 718.03 0.000000 0.00 0.000000 ( 0.000205 0.000121 -0.000060)
|
|---|
| 3917 | 12: 864.84 0.000001 0.00 0.000000 ( 0.000346 0.000202 0.000214)
|
|---|
| 3918 | 13: 865.80 0.000000 0.00 0.000000 ( 0.000045 0.000034 0.000048)
|
|---|
| 3919 | 14: 974.09 0.000026 0.13 0.000008 ( 0.001561 0.001787 -0.001625)
|
|---|
| 3920 | 15: 975.19 0.000008 0.04 0.000003 ( 0.000380 0.001596 0.000137)
|
|---|
| 3921 | 16: 1013.30 0.000000 0.00 0.000000 ( 0.000280 0.000163 0.000184)
|
|---|
| 3922 | 17: 1017.59 0.000000 0.00 0.000000 ( 0.000001 0.000001 0.000000)
|
|---|
| 3923 | 18: 1017.89 0.000000 0.00 0.000000 (-0.000064 0.000291 0.000028)
|
|---|
| 3924 | 19: 1061.88 0.000060 0.30 0.000018 (-0.000134 -0.004149 -0.000631)
|
|---|
| 3925 | 20: 1065.30 0.000723 3.66 0.000212 ( 0.013909 0.000224 0.004291)
|
|---|
| 3926 | 21: 1179.18 0.000302 1.53 0.000080 (-0.000213 -0.008602 -0.002420)
|
|---|
| 3927 | 22: 1201.21 0.000000 0.00 0.000000 ( 0.000198 0.000095 0.000093)
|
|---|
| 3928 | 23: 1201.42 0.000000 0.00 0.000000 ( 0.000250 0.000116 0.000051)
|
|---|
| 3929 | 24: 1353.38 0.000018 0.09 0.000004 (-0.000629 0.001905 0.000368)
|
|---|
| 3930 | 25: 1380.40 0.000001 0.00 0.000000 ( 0.000292 0.000144 0.000128)
|
|---|
| 3931 | 26: 1522.96 0.001214 6.13 0.000249 (-0.015174 0.000877 -0.004205)
|
|---|
| 3932 | 27: 1527.32 0.000387 1.95 0.000079 ( 0.000263 -0.008802 -0.001205)
|
|---|
| 3933 | 28: 1649.85 0.000000 0.00 0.000000 ( 0.000021 0.000008 0.000019)
|
|---|
| 3934 | 29: 1650.75 0.000000 0.00 0.000000 (-0.000079 -0.000041 -0.000022)
|
|---|
| 3935 | 30: 3171.02 0.000000 0.00 0.000000 (-0.000041 -0.000165 -0.000031)
|
|---|
| 3936 | 31: 3180.04 0.000000 0.00 0.000000 (-0.000004 -0.000004 -0.000002)
|
|---|
| 3937 | 32: 3180.28 0.000000 0.00 0.000000 (-0.000007 -0.000001 -0.000002)
|
|---|
| 3938 | 33: 3194.89 0.008645 43.69 0.000844 ( 0.011039 0.025948 0.007019)
|
|---|
| 3939 | 34: 3195.12 0.008650 43.71 0.000845 (-0.025907 0.012234 -0.004899)
|
|---|
| 3940 | 35: 3204.74 0.000000 0.00 0.000000 (-0.000014 -0.000011 -0.000006)
|
|---|
| 3941 |
|
|---|
| 3942 | * The epsilon (eps) is given for a Dirac delta lineshape.
|
|---|
| 3943 | ** The dipole moment derivative (T) already includes vibrational overlap.
|
|---|
| 3944 |
|
|---|
| 3945 | The first frequency considered to be a vibration is 6
|
|---|
| 3946 | The total number of vibrations considered is 30
|
|---|
| 3947 |
|
|---|
| 3948 |
|
|---|
| 3949 | --------------------------
|
|---|
| 3950 | THERMOCHEMISTRY AT 298.15K
|
|---|
| 3951 | --------------------------
|
|---|
| 3952 |
|
|---|
| 3953 | Temperature ... 298.15 K
|
|---|
| 3954 | Pressure ... 1.00 atm
|
|---|
| 3955 | Total Mass ... 78.11 AMU
|
|---|
| 3956 |
|
|---|
| 3957 | Throughout the following assumptions are being made:
|
|---|
| 3958 | (1) The electronic state is orbitally nondegenerate
|
|---|
| 3959 | (2) There are no thermally accessible electronically excited states
|
|---|
| 3960 | (3) Hindered rotations indicated by low frequency modes are not
|
|---|
| 3961 | treated as such but are treated as vibrations and this may
|
|---|
| 3962 | cause some error
|
|---|
| 3963 | (4) All equations used are the standard statistical mechanics
|
|---|
| 3964 | equations for an ideal gas
|
|---|
| 3965 | (5) All vibrations are strictly harmonic
|
|---|
| 3966 |
|
|---|
| 3967 | freq. 413.98 E(vib) ... 0.19
|
|---|
| 3968 | freq. 414.73 E(vib) ... 0.19
|
|---|
| 3969 | freq. 620.50 E(vib) ... 0.09
|
|---|
| 3970 | freq. 620.81 E(vib) ... 0.09
|
|---|
| 3971 | freq. 694.02 E(vib) ... 0.07
|
|---|
| 3972 | freq. 718.03 E(vib) ... 0.07
|
|---|
| 3973 | freq. 864.84 E(vib) ... 0.04
|
|---|
| 3974 | freq. 865.80 E(vib) ... 0.04
|
|---|
| 3975 | freq. 974.09 E(vib) ... 0.03
|
|---|
| 3976 | freq. 975.19 E(vib) ... 0.03
|
|---|
| 3977 | freq. 1013.30 E(vib) ... 0.02
|
|---|
| 3978 | freq. 1017.59 E(vib) ... 0.02
|
|---|
| 3979 | freq. 1017.89 E(vib) ... 0.02
|
|---|
| 3980 | freq. 1061.88 E(vib) ... 0.02
|
|---|
| 3981 | freq. 1065.30 E(vib) ... 0.02
|
|---|
| 3982 | freq. 1179.18 E(vib) ... 0.01
|
|---|
| 3983 | freq. 1201.21 E(vib) ... 0.01
|
|---|
| 3984 | freq. 1201.42 E(vib) ... 0.01
|
|---|
| 3985 | freq. 1353.38 E(vib) ... 0.01
|
|---|
| 3986 | freq. 1380.40 E(vib) ... 0.01
|
|---|
| 3987 | freq. 1522.96 E(vib) ... 0.00
|
|---|
| 3988 | freq. 1527.32 E(vib) ... 0.00
|
|---|
| 3989 | freq. 1649.85 E(vib) ... 0.00
|
|---|
| 3990 | freq. 1650.75 E(vib) ... 0.00
|
|---|
| 3991 | freq. 3171.02 E(vib) ... 0.00
|
|---|
| 3992 | freq. 3180.04 E(vib) ... 0.00
|
|---|
| 3993 | freq. 3180.28 E(vib) ... 0.00
|
|---|
| 3994 | freq. 3194.89 E(vib) ... 0.00
|
|---|
| 3995 | freq. 3195.12 E(vib) ... 0.00
|
|---|
| 3996 | freq. 3204.74 E(vib) ... 0.00
|
|---|
| 3997 |
|
|---|
| 3998 | ------------
|
|---|
| 3999 | INNER ENERGY
|
|---|
| 4000 | ------------
|
|---|
| 4001 |
|
|---|
| 4002 | The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
|
|---|
| 4003 | E(el) - is the total energy from the electronic structure calculation
|
|---|
| 4004 | = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc)
|
|---|
| 4005 | E(ZPE) - the the zero temperature vibrational energy from the frequency calculation
|
|---|
| 4006 | E(vib) - the the finite temperature correction to E(ZPE) due to population
|
|---|
| 4007 | of excited vibrational states
|
|---|
| 4008 | E(rot) - is the rotational thermal energy
|
|---|
| 4009 | E(trans)- is the translational thermal energy
|
|---|
| 4010 |
|
|---|
| 4011 | Summary of contributions to the inner energy U:
|
|---|
| 4012 | Electronic energy ... -232.09902193 Eh
|
|---|
| 4013 | Zero point energy ... 0.10053670 Eh 63.09 kcal/mol
|
|---|
| 4014 | Thermal vibrational correction ... 0.00155835 Eh 0.98 kcal/mol
|
|---|
| 4015 | Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol
|
|---|
| 4016 | Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol
|
|---|
| 4017 | -----------------------------------------------------------------------
|
|---|
| 4018 | Total thermal energy -231.99409434 Eh
|
|---|
| 4019 |
|
|---|
| 4020 |
|
|---|
| 4021 | Summary of corrections to the electronic energy:
|
|---|
| 4022 | (perhaps to be used in another calculation)
|
|---|
| 4023 | Total thermal correction 0.00439089 Eh 2.76 kcal/mol
|
|---|
| 4024 | Non-thermal (ZPE) correction 0.10053670 Eh 63.09 kcal/mol
|
|---|
| 4025 | -----------------------------------------------------------------------
|
|---|
| 4026 | Total correction 0.10492759 Eh 65.84 kcal/mol
|
|---|
| 4027 |
|
|---|
| 4028 |
|
|---|
| 4029 | --------
|
|---|
| 4030 | ENTHALPY
|
|---|
| 4031 | --------
|
|---|
| 4032 |
|
|---|
| 4033 | The enthalpy is H = U + kB*T
|
|---|
| 4034 | kB is Boltzmann's constant
|
|---|
| 4035 | Total free energy ... -231.99409434 Eh
|
|---|
| 4036 | Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol
|
|---|
| 4037 | -----------------------------------------------------------------------
|
|---|
| 4038 | Total Enthalpy ... -231.99315013 Eh
|
|---|
| 4039 |
|
|---|
| 4040 |
|
|---|
| 4041 | Note: Only C1 symmetry has been detected, increase convergence thresholds
|
|---|
| 4042 | if your molecule has a higher symmetry. Symmetry factor of 1.0 is
|
|---|
| 4043 | used for the rotational entropy correction.
|
|---|
| 4044 |
|
|---|
| 4045 |
|
|---|
| 4046 | Note: Rotational entropy computed according to Herzberg
|
|---|
| 4047 | Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945
|
|---|
| 4048 | Point Group: C1, Symmetry Number: 1
|
|---|
| 4049 | Rotational constants in cm-1: 0.189452 0.189426 0.094719
|
|---|
| 4050 |
|
|---|
| 4051 | Vibrational entropy computed according to the QRRHO of S. Grimme
|
|---|
| 4052 | Chem.Eur.J. 2012 18 9955
|
|---|
| 4053 |
|
|---|
| 4054 |
|
|---|
| 4055 | -------
|
|---|
| 4056 | ENTROPY
|
|---|
| 4057 | -------
|
|---|
| 4058 |
|
|---|
| 4059 | The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans))
|
|---|
| 4060 | S(el) - electronic entropy
|
|---|
| 4061 | S(vib) - vibrational entropy
|
|---|
| 4062 | S(rot) - rotational entropy
|
|---|
| 4063 | S(trans)- translational entropy
|
|---|
| 4064 | The entropies will be listed as multiplied by the temperature to get
|
|---|
| 4065 | units of energy
|
|---|
| 4066 |
|
|---|
| 4067 | Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol
|
|---|
| 4068 | Vibrational entropy ... 0.00208844 Eh 1.31 kcal/mol
|
|---|
| 4069 | Rotational entropy ... 0.01219427 Eh 7.65 kcal/mol
|
|---|
| 4070 | Translational entropy ... 0.01852142 Eh 11.62 kcal/mol
|
|---|
| 4071 | -----------------------------------------------------------------------
|
|---|
| 4072 | Final entropy term ... 0.03280414 Eh 20.58 kcal/mol
|
|---|
| 4073 |
|
|---|
| 4074 | In case the symmetry of your molecule has not been determined correctly
|
|---|
| 4075 | or in case you have a reason to use a different symmetry number we print
|
|---|
| 4076 | out the resulting rotational entropy values for sn=1,12 :
|
|---|
| 4077 | --------------------------------------------------------
|
|---|
| 4078 | | sn= 1 | S(rot)= 0.01219427 Eh 7.65 kcal/mol|
|
|---|
| 4079 | | sn= 2 | S(rot)= 0.01153982 Eh 7.24 kcal/mol|
|
|---|
| 4080 | | sn= 3 | S(rot)= 0.01115698 Eh 7.00 kcal/mol|
|
|---|
| 4081 | | sn= 4 | S(rot)= 0.01088536 Eh 6.83 kcal/mol|
|
|---|
| 4082 | | sn= 5 | S(rot)= 0.01067467 Eh 6.70 kcal/mol|
|
|---|
| 4083 | | sn= 6 | S(rot)= 0.01050253 Eh 6.59 kcal/mol|
|
|---|
| 4084 | | sn= 7 | S(rot)= 0.01035698 Eh 6.50 kcal/mol|
|
|---|
| 4085 | | sn= 8 | S(rot)= 0.01023090 Eh 6.42 kcal/mol|
|
|---|
| 4086 | | sn= 9 | S(rot)= 0.01011970 Eh 6.35 kcal/mol|
|
|---|
| 4087 | | sn=10 | S(rot)= 0.01002022 Eh 6.29 kcal/mol|
|
|---|
| 4088 | | sn=11 | S(rot)= 0.00993023 Eh 6.23 kcal/mol|
|
|---|
| 4089 | | sn=12 | S(rot)= 0.00984807 Eh 6.18 kcal/mol|
|
|---|
| 4090 | --------------------------------------------------------
|
|---|
| 4091 |
|
|---|
| 4092 |
|
|---|
| 4093 | -------------------
|
|---|
| 4094 | GIBBS FREE ENERGY
|
|---|
| 4095 | -------------------
|
|---|
| 4096 |
|
|---|
| 4097 | The Gibbs free energy is G = H - T*S
|
|---|
| 4098 |
|
|---|
| 4099 | Total enthalpy ... -231.99315013 Eh
|
|---|
| 4100 | Total entropy correction ... -0.03280414 Eh -20.58 kcal/mol
|
|---|
| 4101 | -----------------------------------------------------------------------
|
|---|
| 4102 | Final Gibbs free energy ... -232.02595426 Eh
|
|---|
| 4103 |
|
|---|
| 4104 | For completeness - the Gibbs free energy minus the electronic energy
|
|---|
| 4105 | G-E(el) ... 0.07306766 Eh 45.85 kcal/mol
|
|---|
| 4106 |
|
|---|
| 4107 |
|
|---|
| 4108 |
|
|---|
| 4109 | Timings for individual modules:
|
|---|
| 4110 |
|
|---|
| 4111 | Sum of individual times ... 277.288 sec (= 4.621 min)
|
|---|
| 4112 | GTO integral calculation ... 1.959 sec (= 0.033 min) 0.7 %
|
|---|
| 4113 | SCF iterations ... 39.086 sec (= 0.651 min) 14.1 %
|
|---|
| 4114 | SCF Gradient evaluation ... 6.083 sec (= 0.101 min) 2.2 %
|
|---|
| 4115 | Numerical frequency calculation ... 230.160 sec (= 3.836 min) 83.0 %
|
|---|
| 4116 | ****ORCA TERMINATED NORMALLY****
|
|---|
| 4117 | TOTAL RUN TIME: 0 days 0 hours 4 minutes 13 seconds 478 msec
|
|---|
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