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1193 lines
65 KiB
1193 lines
65 KiB
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***************** |
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* O R C A * |
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***************** |
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#, |
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### |
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#### |
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##### |
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###### |
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########, |
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,,################,,,,, |
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,,#################################,, |
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,,##########################################,, |
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,#########################################, ''#####, |
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,#############################################,, '####, |
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,##################################################,,,,####, |
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,###########'''' ''''############################### |
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,#####'' ,,,,##########,,,, '''####''' '#### |
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,##' ,,,,###########################,,, '## |
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' ,,###'''' '''############,,, |
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,,##'' '''############,,,, ,,,,,,###'' |
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,#'' '''#######################''' |
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' ''''####'''' |
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,#######, #######, ,#######, ## |
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,#' '#, ## ## ,#' '#, #''# ###### ,####, |
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## ## ## ,#' ## #' '# # #' '# |
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## ## ####### ## ,######, #####, # # |
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'#, ,#' ## ## '#, ,#' ,# #, ## #, ,# |
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'#######' ## ## '#######' #' '# #####' # '####' |
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####################################################### |
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# -***- # |
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# Department of theory and spectroscopy # |
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# Directorship and core code : Frank Neese # |
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# Max Planck Institute fuer Kohlenforschung # |
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# Kaiser Wilhelm Platz 1 # |
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# D-45470 Muelheim/Ruhr # |
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# Germany # |
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# # |
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# All rights reserved # |
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# -***- # |
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####################################################### |
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Program Version 5.0.2 - RELEASE - |
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With contributions from (in alphabetic order): |
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Daniel Aravena : Magnetic Suceptibility |
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Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) |
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Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum |
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Ute Becker : Parallelization |
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Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD |
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Martin Brehm : Molecular dynamics |
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Dmytro Bykov : SCF Hessian |
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Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE |
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Dipayan Datta : RHF DLPNO-CCSD density |
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Achintya Kumar Dutta : EOM-CC, STEOM-CC |
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Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI |
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Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme |
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Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization |
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Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods |
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Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals |
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Lee Huntington : MR-EOM, pCC |
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Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM |
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Marcus Kettner : VPT2 |
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Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K |
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Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian |
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Martin Krupicka : Initial AUTO-CI |
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Lucas Lang : DCDCAS |
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Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC |
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Dagmar Lenk : GEPOL surface, SMD |
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Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization |
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Dimitrios Manganas : Further ROCIS development; embedding schemes |
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Dimitrios Pantazis : SARC Basis sets |
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Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients |
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Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS |
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Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient |
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Christoph Reimann : Effective Core Potentials |
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Marius Retegan : Local ZFS, SOC |
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Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples |
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Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB |
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Michael Roemelt : Original ROCIS implementation |
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Masaaki Saitow : Open-shell DLPNO-CCSD energy and density |
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Barbara Sandhoefer : DKH picture change effects |
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Avijit Sen : IP-ROCIS |
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Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI |
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Bernardo de Souza : ESD, SOC TD-DFT |
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Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response |
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Willem Van den Heuvel : Paramagnetic NMR |
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Boris Wezisla : Elementary symmetry handling |
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Frank Wennmohs : Technical directorship |
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We gratefully acknowledge several colleagues who have allowed us to |
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interface, adapt or use parts of their codes: |
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Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, |
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C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF |
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Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods |
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Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG |
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Ulf Ekstrom : XCFun DFT Library |
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Mihaly Kallay : mrcc (arbitrary order and MRCC methods) |
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Jiri Pittner, Ondrej Demel : Mk-CCSD |
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Frank Weinhold : gennbo (NPA and NBO analysis) |
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Christopher J. Cramer and Donald G. Truhlar : smd solvation model |
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Lars Goerigk : TD-DFT with DH, B97 family of functionals |
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V. Asgeirsson, H. Jonsson : NEB implementation |
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FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT |
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MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, |
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LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, |
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nearIR, NL-DFT gradient (VV10), updates on ESD, |
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ML-optimized integration grids |
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S Lehtola, MJT Oliveira, MAL Marques : LibXC Library |
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Liviu Ungur et al : ANISO software |
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Your calculation uses the libint2 library for the computation of 2-el integrals |
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For citations please refer to: http://libint.valeyev.net |
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Your ORCA version has been built with support for libXC version: 5.1.0 |
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For citations please refer to: https://tddft.org/programs/libxc/ |
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This ORCA versions uses: |
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CBLAS interface : Fast vector & matrix operations |
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LAPACKE interface : Fast linear algebra routines |
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SCALAPACK package : Parallel linear algebra routines |
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Shared memory : Shared parallel matrices |
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BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED |
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Core in use : SkylakeX |
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Copyright (c) 2011-2014, The OpenBLAS Project |
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*************************************** |
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The coordinates will be read from file: ../cmmd.xyz |
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*************************************** |
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Your calculation utilizes the semiempirical GFN2-xTB method |
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Please cite in your paper: |
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C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652. |
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================================================================================ |
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================================================================================ |
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WARNINGS |
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Please study these warnings very carefully! |
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================================================================================ |
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WARNING: Gradients needed for Numerical Frequencies |
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===> : Setting RunTyp to EnGrad |
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WARNING: Found dipole moment calculation with XTB calculation |
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===> : Switching off dipole moment calculation |
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WARNING: TRAH-SCF for XTB is not implemented! |
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===> : Turning TRAH off! |
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================================================================================ |
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INPUT FILE |
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================================================================================ |
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NAME = cmmd.in |
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| 1> #CMMDE generated Orca input file |
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| 2> !XTB2 Numfreq |
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| 3> %pal |
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| 4> nprocs 1 |
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| 5> end |
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| 6> |
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| 7> *xyzfile 0 1 ../cmmd.xyz |
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| 8> |
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| 9> %freq |
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| 10> scalfreq 1 |
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| 11> Temp 298.15 |
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| 12> Pressure 1.0 |
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| 13> end |
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| 14> |
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| 15> ****END OF INPUT**** |
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================================================================================ |
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******************************* |
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* Energy+Gradient Calculation * |
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******************************* |
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----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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|
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/07/22 at 18:59:41.414 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 15 |
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number of electrons : 30 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.54618873828428 |
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ID Z sym. atoms |
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1 6 C 1-5 |
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2 1 H 6-15 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 30 : |
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: # atomic orbitals 30 : |
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: # shells 20 : |
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: # electrons 30 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? false : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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iter E dE RMSdq gap omega full diag |
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1 -16.0054351 -0.160054E+02 0.262E+00 13.70 0.0 T |
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2 -16.0484055 -0.429703E-01 0.153E+00 13.20 1.0 T |
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3 -16.0487278 -0.322317E-03 0.804E-01 13.20 1.0 T |
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4 -16.0488365 -0.108768E-03 0.796E-02 13.19 1.0 T |
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5 -16.0488367 -0.199985E-06 0.579E-03 13.20 4.5 T |
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6 -16.0488369 -0.123847E-06 0.221E-03 13.20 11.7 T |
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7 -16.0488369 -0.538951E-08 0.667E-04 13.20 38.7 T |
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8 -16.0488369 -0.692037E-09 0.113E-04 13.20 229.0 T |
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*** convergence criteria satisfied after 8 iterations *** |
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6319470 -17.1962 |
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... ... ... ... |
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9 2.0000 -0.4821072 -13.1188 |
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10 2.0000 -0.4407301 -11.9929 |
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11 2.0000 -0.4380151 -11.9190 |
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12 2.0000 -0.4362468 -11.8709 |
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13 2.0000 -0.4361108 -11.8672 |
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14 2.0000 -0.4212279 -11.4622 |
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15 2.0000 -0.4144832 -11.2787 (HOMO) |
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16 0.0704311 1.9165 (LUMO) |
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17 0.0711944 1.9373 |
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18 0.0912106 2.4820 |
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19 0.1322572 3.5989 |
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20 0.1341634 3.6508 |
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... ... ... |
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30 0.3520733 9.5804 |
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------------------------------------------------------------- |
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HL-Gap 0.4849143 Eh 13.1952 eV |
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Fermi-level -0.1720261 Eh -4.6811 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.012 sec |
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SCC setup ... 0 min, 0.000 sec ( 1.161%) |
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Dispersion ... 0 min, 0.000 sec ( 0.794%) |
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classical contributions ... 0 min, 0.000 sec ( 0.308%) |
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integral evaluation ... 0 min, 0.002 sec ( 13.863%) |
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iterations ... 0 min, 0.006 sec ( 46.361%) |
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molecular gradient ... 0 min, 0.004 sec ( 35.935%) |
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printout ... 0 min, 0.000 sec ( 1.490%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -15.814313366037 Eh :: |
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:: gradient norm 0.000497859982 Eh/a0 :: |
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:: HOMO-LUMO gap 13.195188817416 eV :: |
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::.................................................:: |
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:: SCC energy -16.048836878872 Eh :: |
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:: -> isotropic ES 0.002342731977 Eh :: |
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:: -> anisotropic ES 0.004244875878 Eh :: |
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:: -> anisotropic XC 0.009717391897 Eh :: |
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:: -> dispersion -0.008134804860 Eh :: |
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:: repulsion energy 0.234513126374 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -15.814313366037 Eh | |
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| GRADIENT NORM 0.000497859982 Eh/α | |
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| HOMO-LUMO GAP 13.195188817416 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/07/22 at 18:59:41.439 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.025 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.024 sec |
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* ratio c/w: 0.966 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.013 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.012 sec |
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* ratio c/w: 0.952 speedup |
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -15.814313366040 |
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------------------------- -------------------- |
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---------------------------------------------------------------------------- |
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ORCA NUMERICAL FREQUENCIES |
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---------------------------------------------------------------------------- |
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Number of atoms ... 15 |
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Central differences ... used |
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Number of displacements ... 90 |
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Numerical increment ... 5.000e-03 bohr |
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IR-spectrum generation ... on |
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Raman-spectrum generation ... off |
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Surface Crossing Hessian ... off |
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The output will be reduced. Please look at the following files: |
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SCF program output ... >cmmd.lastscf |
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Integral program output ... >cmmd.lastint |
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Gradient program output ... >cmmd.lastgrad |
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Dipole moment program output ... >cmmd.lastmom |
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AutoCI program output ... >cmmd.lastautoci |
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|
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<< Calculating on displaced geometry 1 (of 90) >> |
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<< Calculating on displaced geometry 2 (of 90) >> |
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<< Calculating on displaced geometry 3 (of 90) >> |
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<< Calculating on displaced geometry 4 (of 90) >> |
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<< Calculating on displaced geometry 5 (of 90) >> |
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<< Calculating on displaced geometry 6 (of 90) >> |
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<< Calculating on displaced geometry 7 (of 90) >> |
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<< Calculating on displaced geometry 8 (of 90) >> |
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<< Calculating on displaced geometry 9 (of 90) >> |
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<< Calculating on displaced geometry 10 (of 90) >> |
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<< Calculating on displaced geometry 11 (of 90) >> |
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<< Calculating on displaced geometry 12 (of 90) >> |
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<< Calculating on displaced geometry 13 (of 90) >> |
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<< Calculating on displaced geometry 14 (of 90) >> |
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<< Calculating on displaced geometry 15 (of 90) >> |
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<< Calculating on displaced geometry 16 (of 90) >> |
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<< Calculating on displaced geometry 17 (of 90) >> |
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<< Calculating on displaced geometry 18 (of 90) >> |
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<< Calculating on displaced geometry 19 (of 90) >> |
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<< Calculating on displaced geometry 20 (of 90) >> |
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<< Calculating on displaced geometry 21 (of 90) >> |
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<< Calculating on displaced geometry 22 (of 90) >> |
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<< Calculating on displaced geometry 23 (of 90) >> |
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<< Calculating on displaced geometry 24 (of 90) >> |
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<< Calculating on displaced geometry 25 (of 90) >> |
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<< Calculating on displaced geometry 26 (of 90) >> |
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<< Calculating on displaced geometry 27 (of 90) >> |
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<< Calculating on displaced geometry 28 (of 90) >> |
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<< Calculating on displaced geometry 29 (of 90) >> |
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<< Calculating on displaced geometry 30 (of 90) >> |
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<< Calculating on displaced geometry 31 (of 90) >> |
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<< Calculating on displaced geometry 32 (of 90) >> |
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<< Calculating on displaced geometry 33 (of 90) >> |
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<< Calculating on displaced geometry 34 (of 90) >> |
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<< Calculating on displaced geometry 35 (of 90) >> |
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<< Calculating on displaced geometry 36 (of 90) >> |
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<< Calculating on displaced geometry 37 (of 90) >> |
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<< Calculating on displaced geometry 38 (of 90) >> |
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<< Calculating on displaced geometry 39 (of 90) >> |
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<< Calculating on displaced geometry 40 (of 90) >> |
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<< Calculating on displaced geometry 41 (of 90) >> |
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<< Calculating on displaced geometry 42 (of 90) >> |
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<< Calculating on displaced geometry 43 (of 90) >> |
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<< Calculating on displaced geometry 44 (of 90) >> |
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<< Calculating on displaced geometry 45 (of 90) >> |
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<< Calculating on displaced geometry 46 (of 90) >> |
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<< Calculating on displaced geometry 47 (of 90) >> |
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<< Calculating on displaced geometry 48 (of 90) >> |
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<< Calculating on displaced geometry 49 (of 90) >> |
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<< Calculating on displaced geometry 50 (of 90) >> |
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<< Calculating on displaced geometry 51 (of 90) >> |
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<< Calculating on displaced geometry 52 (of 90) >> |
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<< Calculating on displaced geometry 53 (of 90) >> |
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<< Calculating on displaced geometry 54 (of 90) >> |
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<< Calculating on displaced geometry 55 (of 90) >> |
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<< Calculating on displaced geometry 56 (of 90) >> |
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<< Calculating on displaced geometry 57 (of 90) >> |
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<< Calculating on displaced geometry 58 (of 90) >> |
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<< Calculating on displaced geometry 59 (of 90) >> |
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<< Calculating on displaced geometry 60 (of 90) >> |
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<< Calculating on displaced geometry 61 (of 90) >> |
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<< Calculating on displaced geometry 62 (of 90) >> |
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<< Calculating on displaced geometry 63 (of 90) >> |
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<< Calculating on displaced geometry 64 (of 90) >> |
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<< Calculating on displaced geometry 65 (of 90) >> |
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<< Calculating on displaced geometry 66 (of 90) >> |
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<< Calculating on displaced geometry 67 (of 90) >> |
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<< Calculating on displaced geometry 68 (of 90) >> |
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<< Calculating on displaced geometry 69 (of 90) >> |
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<< Calculating on displaced geometry 70 (of 90) >> |
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<< Calculating on displaced geometry 71 (of 90) >> |
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<< Calculating on displaced geometry 72 (of 90) >> |
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<< Calculating on displaced geometry 73 (of 90) >> |
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<< Calculating on displaced geometry 74 (of 90) >> |
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<< Calculating on displaced geometry 75 (of 90) >> |
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<< Calculating on displaced geometry 76 (of 90) >> |
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<< Calculating on displaced geometry 77 (of 90) >> |
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<< Calculating on displaced geometry 78 (of 90) >> |
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<< Calculating on displaced geometry 79 (of 90) >> |
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<< Calculating on displaced geometry 80 (of 90) >> |
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<< Calculating on displaced geometry 81 (of 90) >> |
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<< Calculating on displaced geometry 82 (of 90) >> |
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<< Calculating on displaced geometry 83 (of 90) >> |
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<< Calculating on displaced geometry 84 (of 90) >> |
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<< Calculating on displaced geometry 85 (of 90) >> |
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<< Calculating on displaced geometry 86 (of 90) >> |
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<< Calculating on displaced geometry 87 (of 90) >> |
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<< Calculating on displaced geometry 88 (of 90) >> |
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<< Calculating on displaced geometry 89 (of 90) >> |
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<< Calculating on displaced geometry 90 (of 90) >> |
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|
|
----------------------- |
|
VIBRATIONAL FREQUENCIES |
|
----------------------- |
|
|
|
Scaling factor for frequencies = 1.000000000 (already applied!) |
|
|
|
0: 0.00 cm**-1 |
|
1: 0.00 cm**-1 |
|
2: 0.00 cm**-1 |
|
3: 0.00 cm**-1 |
|
4: 0.00 cm**-1 |
|
5: 0.00 cm**-1 |
|
6: -13.35 cm**-1 ***imaginary mode*** |
|
7: 252.24 cm**-1 |
|
8: 557.18 cm**-1 |
|
9: 613.24 cm**-1 |
|
10: 803.10 cm**-1 |
|
11: 840.54 cm**-1 |
|
12: 876.38 cm**-1 |
|
13: 954.58 cm**-1 |
|
14: 965.59 cm**-1 |
|
15: 980.31 cm**-1 |
|
16: 1000.25 cm**-1 |
|
17: 1030.24 cm**-1 |
|
18: 1101.22 cm**-1 |
|
19: 1125.95 cm**-1 |
|
20: 1163.25 cm**-1 |
|
21: 1191.48 cm**-1 |
|
22: 1205.00 cm**-1 |
|
23: 1219.58 cm**-1 |
|
24: 1239.15 cm**-1 |
|
25: 1296.43 cm**-1 |
|
26: 1307.22 cm**-1 |
|
27: 1323.33 cm**-1 |
|
28: 1324.02 cm**-1 |
|
29: 1324.99 cm**-1 |
|
30: 1483.49 cm**-1 |
|
31: 1487.62 cm**-1 |
|
32: 1497.58 cm**-1 |
|
33: 1498.38 cm**-1 |
|
34: 1516.09 cm**-1 |
|
35: 2971.92 cm**-1 |
|
36: 2972.55 cm**-1 |
|
37: 2984.88 cm**-1 |
|
38: 2986.62 cm**-1 |
|
39: 2999.16 cm**-1 |
|
40: 3000.31 cm**-1 |
|
41: 3005.88 cm**-1 |
|
42: 3008.88 cm**-1 |
|
43: 3009.44 cm**-1 |
|
44: 3012.88 cm**-1 |
|
|
|
|
|
------------ |
|
NORMAL MODES |
|
------------ |
|
|
|
These modes are the cartesian displacements weighted by the diagonal matrix |
|
M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom |
|
Thus, these vectors are normalized but *not* orthogonal |
|
|
|
0 1 2 3 4 5 |
|
0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
6 7 8 9 10 11 |
|
0 -0.010032 -0.060648 0.165295 0.049858 -0.029604 -0.021049 |
|
1 -0.029339 0.013375 -0.020041 0.088093 -0.002445 -0.064707 |
|
2 0.024029 0.132376 0.050323 0.020410 -0.039769 0.026721 |
|
3 -0.010419 0.016181 0.010220 -0.119076 0.004598 0.035120 |
|
4 0.024537 0.044882 0.120698 0.150899 -0.019242 -0.047696 |
|
5 -0.099804 -0.093313 0.018759 0.063003 0.020276 0.074410 |
|
6 0.021804 0.017562 -0.051628 -0.190438 0.015607 0.071719 |
|
7 -0.017458 0.000634 0.041475 -0.139270 -0.022495 0.044058 |
|
8 0.136316 0.018586 -0.014997 0.020908 0.076106 0.020731 |
|
9 -0.026970 0.036485 -0.091469 0.121324 0.017439 -0.047272 |
|
10 0.006359 0.000661 0.010524 -0.183467 0.004020 0.049525 |
|
11 -0.121870 0.062182 0.001987 -0.055915 0.052159 -0.061302 |
|
12 0.027517 -0.003141 -0.039421 0.124846 0.018800 -0.060770 |
|
13 0.009207 -0.057822 -0.147350 0.064213 0.022449 -0.013545 |
|
14 0.060975 -0.120777 0.039788 -0.048282 -0.019002 -0.059530 |
|
15 0.010304 0.056639 0.019265 -0.010259 0.014311 -0.083281 |
|
16 -0.010080 0.003459 0.014658 -0.170790 -0.046692 -0.058241 |
|
17 0.067281 0.407934 -0.296388 -0.067511 0.071695 -0.127296 |
|
18 -0.067736 -0.375582 0.514842 0.156157 -0.146528 0.162393 |
|
19 -0.109731 0.055584 -0.059230 0.182422 0.056306 0.085834 |
|
20 0.030360 0.157818 0.014450 0.007485 -0.027298 0.004415 |
|
21 0.045939 0.030904 -0.053418 0.053538 0.170665 0.018268 |
|
22 -0.077860 -0.071822 -0.024078 0.036958 -0.097057 -0.281106 |
|
23 -0.286387 -0.290682 -0.199265 -0.179989 -0.170038 -0.321342 |
|
24 -0.105902 0.032680 -0.003148 -0.168127 -0.155713 -0.034744 |
|
25 0.232069 0.289017 0.341811 0.413902 0.179282 0.399066 |
|
26 -0.156064 -0.140522 -0.031508 -0.003193 -0.047142 -0.035530 |
|
27 0.289085 0.096473 -0.111182 -0.280334 -0.398307 -0.106466 |
|
28 0.108855 -0.037690 -0.029960 -0.086337 -0.225703 0.111975 |
|
29 0.312248 0.037984 -0.073468 -0.000321 -0.208720 -0.030688 |
|
30 -0.171200 -0.040662 0.053334 -0.103326 0.303149 0.217160 |
|
31 -0.190206 0.025057 0.023957 -0.144610 0.273354 -0.028913 |
|
32 0.357459 0.057643 -0.095544 -0.046766 -0.277231 -0.078712 |
|
33 -0.234438 0.214816 -0.213522 0.325137 -0.244634 0.297792 |
|
34 0.194991 -0.039411 0.088908 -0.259194 0.292701 -0.087974 |
|
35 -0.226546 0.111113 -0.050287 0.014871 -0.103456 0.059309 |
|
36 0.079343 -0.055220 0.049989 0.039730 0.110623 -0.280613 |
|
37 -0.140645 0.046578 0.018275 -0.045290 -0.262799 0.106445 |
|
38 -0.347243 0.194667 -0.142090 0.135285 -0.261502 0.241695 |
|
39 -0.013646 0.036815 -0.042350 -0.124026 0.112103 -0.096825 |
|
40 -0.030588 0.051938 0.007303 0.061945 -0.015221 -0.159579 |
|
41 0.172640 -0.372521 -0.267567 0.152407 -0.020719 0.277567 |
|
42 0.145612 -0.073596 -0.130366 0.272206 -0.085484 0.171457 |
|
43 0.102953 -0.343327 -0.444865 0.243726 0.056899 0.298135 |
|
44 0.080463 -0.152159 -0.000576 -0.013752 -0.025268 -0.001676 |
|
12 13 14 15 16 17 |
|
0 -0.125884 -0.107096 -0.032998 -0.192324 0.032984 -0.028479 |
|
1 0.028705 -0.011507 -0.068266 0.047611 0.059818 0.019700 |
|
2 0.067051 -0.000593 -0.018738 -0.070200 -0.004484 0.076294 |
|
3 -0.045991 -0.116536 -0.029577 0.077243 0.011161 0.024417 |
|
4 -0.095479 0.163195 0.095667 0.099736 -0.095583 -0.007568 |
|
5 0.015914 0.007089 0.060412 0.031632 0.033481 -0.062935 |
|
6 0.055314 0.219537 0.063402 -0.030621 -0.051632 -0.046531 |
|
7 -0.057388 0.164712 -0.051550 -0.052050 0.032480 -0.028021 |
|
8 -0.034849 -0.002434 -0.071789 -0.003926 -0.062258 0.014769 |
|
9 0.091475 0.135899 -0.087618 0.056151 0.086650 -0.023667 |
|
10 0.019761 -0.207735 0.025170 0.061748 -0.022789 0.029416 |
|
11 -0.011589 -0.005711 0.067678 -0.018256 0.049060 0.045845 |
|
12 0.001987 -0.096552 0.074523 0.007418 -0.057926 0.023183 |
|
13 0.120801 -0.099096 0.043549 -0.180043 -0.051663 -0.027691 |
|
14 0.048927 0.005689 -0.043662 0.056106 -0.013868 -0.073478 |
|
15 -0.329239 -0.178663 -0.065524 -0.224619 0.059964 -0.137851 |
|
16 0.030564 -0.110036 -0.552525 0.225268 0.093357 0.035942 |
|
17 -0.443283 -0.145038 -0.000793 -0.202696 0.058600 -0.204367 |
|
18 0.439078 0.024712 -0.007250 -0.048479 -0.007543 0.282788 |
|
19 -0.063311 -0.014109 0.230320 0.038763 0.471484 0.088425 |
|
20 0.008620 -0.014734 -0.024434 -0.077026 -0.007524 0.036422 |
|
21 0.010656 -0.376002 -0.132785 0.461667 -0.169980 -0.122179 |
|
22 -0.188485 0.198652 0.037407 0.199708 -0.257067 0.058841 |
|
23 -0.169393 0.159636 0.005625 0.069901 -0.191190 0.102628 |
|
24 0.042841 -0.026732 0.189249 0.065276 0.171296 0.361727 |
|
25 0.151603 -0.024322 0.176760 0.108898 0.199542 -0.121800 |
|
26 -0.024898 0.058568 0.067296 0.025331 -0.007798 0.017987 |
|
27 0.064021 0.196881 0.307434 -0.024666 0.121940 0.132549 |
|
28 0.043411 0.050522 -0.105666 0.018493 0.155933 -0.353318 |
|
29 0.014138 -0.055267 0.024240 0.024616 0.075806 -0.047146 |
|
30 -0.024721 0.176799 -0.000611 0.038460 -0.274371 -0.193113 |
|
31 -0.031544 0.293723 -0.252888 -0.172075 0.055524 0.294936 |
|
32 0.021716 -0.023761 0.059176 -0.009861 0.121025 0.019979 |
|
33 -0.034109 0.026716 -0.299641 0.098392 -0.184181 0.112633 |
|
34 -0.035926 -0.039553 -0.055870 0.004182 0.042289 0.363595 |
|
35 -0.018016 -0.081029 0.042966 0.009248 -0.031675 -0.044849 |
|
36 0.084616 0.079465 -0.047137 0.231674 0.347880 -0.122884 |
|
37 -0.036215 -0.425258 -0.053276 0.297718 0.061764 -0.215004 |
|
38 -0.053216 -0.125780 -0.034221 -0.014205 -0.175680 -0.040210 |
|
39 0.089084 -0.330474 0.386928 0.333228 -0.014987 -0.029035 |
|
40 0.270386 -0.078759 -0.099381 -0.356760 -0.139507 -0.121160 |
|
41 -0.347385 0.151490 -0.012508 0.166802 0.144132 0.172478 |
|
42 -0.066974 -0.012754 -0.184480 0.047740 -0.303072 0.323972 |
|
43 -0.335900 0.035116 0.144034 -0.090158 0.242973 0.138321 |
|
44 -0.006532 0.027777 -0.054665 0.063234 -0.008701 -0.018824 |
|
18 19 20 21 22 23 |
|
0 -0.010212 -0.077394 0.006845 0.020702 0.059381 0.016323 |
|
1 -0.103729 -0.023456 -0.131584 -0.002708 0.019361 0.014678 |
|
2 0.008773 -0.015763 0.012620 -0.011199 0.026862 0.136078 |
|
3 0.085517 0.158068 0.072741 -0.040945 -0.060639 -0.021439 |
|
4 0.037744 -0.039530 0.083894 0.001097 -0.005950 -0.008540 |
|
5 0.001367 0.014674 0.022321 0.086330 -0.016587 -0.108054 |
|
6 -0.055765 -0.107757 -0.073162 0.011817 0.026729 0.012283 |
|
7 -0.006948 0.210837 -0.023865 -0.015271 -0.041837 0.004774 |
|
8 -0.001842 -0.005287 0.005949 -0.143985 -0.015637 0.009250 |
|
9 0.070913 -0.083723 0.094580 0.017361 0.042497 0.009407 |
|
10 0.029495 -0.185448 -0.001517 0.031165 0.040381 -0.002988 |
|
11 0.004028 0.007726 -0.016982 0.100532 -0.086630 0.051672 |
|
12 -0.093584 0.103577 -0.093709 -0.008279 -0.068903 -0.012584 |
|
13 0.039994 0.043553 0.084323 -0.012808 -0.013636 -0.004707 |
|
14 -0.012290 0.002274 -0.023941 -0.040538 0.066586 -0.095550 |
|
15 -0.055343 -0.101642 0.052557 0.058045 0.054066 -0.091356 |
|
16 -0.576160 -0.093115 0.462968 0.204913 -0.223451 -0.043196 |
|
17 -0.001831 -0.084274 0.002515 0.041313 0.074663 -0.123713 |
|
18 0.010198 0.037544 -0.019429 -0.063034 0.039215 0.270901 |
|
19 -0.149302 -0.030147 -0.338526 -0.307780 0.211470 0.005040 |
|
20 0.006603 -0.023796 0.018081 0.004510 0.026473 0.095628 |
|
21 0.371110 0.404739 -0.372816 0.370783 0.365132 0.224826 |
|
22 0.128095 -0.015618 -0.008079 -0.001867 0.118525 0.172703 |
|
23 0.064332 -0.042895 0.026362 -0.062076 0.053410 0.126122 |
|
24 0.180518 0.144505 0.193591 -0.352649 -0.087591 -0.231671 |
|
25 0.015399 0.091913 0.047072 0.115772 -0.036053 -0.268888 |
|
26 0.019277 -0.013856 0.046859 0.006687 -0.011996 -0.069517 |
|
27 -0.011658 -0.081207 -0.095882 0.196395 0.001514 -0.281419 |
|
28 0.014006 0.350361 0.056049 0.199965 0.007524 0.408108 |
|
29 0.023119 0.072176 0.026943 0.049380 -0.006701 0.046991 |
|
30 -0.100196 -0.262228 0.013413 -0.189992 -0.232434 0.199673 |
|
31 0.054430 0.271802 -0.166746 -0.153442 0.374954 -0.286718 |
|
32 0.019494 0.102517 -0.008120 0.088359 0.046049 -0.042958 |
|
33 0.055855 -0.143289 0.092794 -0.019157 0.186853 -0.246947 |
|
34 0.135105 -0.219776 0.083724 0.323200 -0.004592 -0.123343 |
|
35 -0.033320 0.010736 -0.044843 -0.017454 -0.032695 0.032510 |
|
36 0.215587 -0.237871 -0.105777 -0.141898 -0.361890 0.102899 |
|
37 0.140428 -0.334978 -0.262238 -0.381967 -0.267914 -0.000189 |
|
38 -0.072284 0.049396 -0.014983 -0.060999 0.112834 -0.053934 |
|
39 -0.488181 0.288745 0.424344 -0.150743 0.361960 0.136969 |
|
40 0.195634 0.006854 -0.127779 -0.003146 -0.152303 -0.169041 |
|
41 -0.014555 -0.096153 -0.015532 0.062010 0.003612 0.134719 |
|
42 -0.140577 0.036843 -0.269709 0.284420 -0.315695 -0.131425 |
|
43 0.083398 -0.098269 0.119486 -0.013225 -0.008131 0.267211 |
|
44 -0.011257 -0.017021 -0.036886 -0.006156 0.037076 -0.067149 |
|
24 25 26 27 28 29 |
|
0 -0.009962 -0.011819 -0.008452 0.000020 0.015978 -0.052708 |
|
1 0.038893 -0.099944 0.008308 -0.092477 0.116251 0.015105 |
|
2 -0.042073 0.005959 0.038147 -0.006190 -0.007765 0.017179 |
|
3 0.017232 -0.070635 0.032970 0.055849 0.009892 0.135301 |
|
4 -0.011082 -0.008791 -0.019460 0.028786 -0.041691 0.041549 |
|
5 -0.049010 -0.013828 0.000947 -0.016608 0.009259 0.013395 |
|
6 -0.024147 -0.029471 -0.042511 -0.025480 -0.072782 -0.005490 |
|
7 -0.003278 0.052016 0.081960 0.005941 0.080708 -0.057643 |
|
8 -0.006875 0.014682 -0.023012 -0.002618 0.026278 -0.017127 |
|
9 0.017616 0.035021 -0.022088 0.045556 0.096058 0.024034 |
|
10 0.017798 0.049288 -0.060244 0.018468 0.071058 0.069461 |
|
11 0.026027 -0.016368 -0.014622 0.013769 -0.014898 -0.018120 |
|
12 0.008951 0.085152 0.003331 -0.087300 -0.050741 0.096116 |
|
13 -0.028561 -0.025816 0.017262 0.046441 -0.031120 -0.059085 |
|
14 0.072061 0.010487 0.025151 0.011465 -0.015645 0.006382 |
|
15 -0.009144 0.022947 -0.040604 0.019444 -0.012795 -0.105584 |
|
16 -0.253730 0.420271 -0.070682 0.024123 -0.336809 -0.050564 |
|
17 0.023101 -0.019083 -0.028652 0.018286 0.018940 -0.102528 |
|
18 -0.051141 0.029292 0.066349 0.034208 -0.033027 -0.002100 |
|
19 0.264968 0.332666 0.096814 0.610752 -0.372573 0.008409 |
|
20 -0.038212 -0.006347 0.026376 -0.020836 0.006194 0.006418 |
|
21 -0.202347 0.320846 0.039572 -0.041395 -0.034573 -0.393063 |
|
22 -0.028147 0.106680 -0.035436 0.027755 -0.095500 -0.084941 |
|
23 -0.002477 0.050271 -0.029113 0.019571 -0.069795 -0.023012 |
|
24 0.232278 0.223000 -0.434052 -0.361064 0.060005 -0.540577 |
|
25 -0.027351 0.051281 -0.132972 -0.125746 -0.013028 -0.130527 |
|
26 -0.011418 0.018492 -0.043728 -0.043070 0.006581 -0.048008 |
|
27 -0.235237 0.124852 0.297862 0.043414 0.178212 -0.068979 |
|
28 0.366212 -0.220860 -0.381980 -0.095587 -0.385194 0.038797 |
|
29 0.055513 -0.033955 -0.063398 -0.015277 -0.060742 -0.002150 |
|
30 0.204127 0.152514 0.164604 -0.017559 0.156961 -0.199240 |
|
31 -0.401516 -0.211708 -0.303903 -0.027077 -0.280186 0.176926 |
|
32 -0.049213 -0.040653 -0.049247 0.005034 -0.033933 0.059070 |
|
33 0.224792 -0.135826 0.386364 -0.181532 -0.297367 -0.141242 |
|
34 0.321282 -0.167151 0.354716 -0.185237 -0.388729 -0.127929 |
|
35 -0.034620 0.023987 -0.069323 0.034404 0.058169 0.017452 |
|
36 -0.231200 -0.206436 0.096076 0.019892 -0.178950 -0.233433 |
|
37 -0.316326 -0.197532 0.073451 -0.050554 -0.268215 -0.171936 |
|
38 0.030107 0.049889 -0.034217 -0.017757 0.013640 0.070809 |
|
39 -0.096338 -0.349910 0.126520 0.083314 0.062772 -0.320912 |
|
40 0.061674 0.169543 -0.007952 -0.006915 -0.124840 0.099250 |
|
41 -0.032227 -0.039744 -0.027529 -0.020901 0.090869 0.018692 |
|
42 0.048749 -0.279543 -0.264795 0.536585 0.117753 -0.345270 |
|
43 -0.151151 0.112973 0.076381 -0.256806 -0.060944 0.130641 |
|
44 0.057907 -0.013958 0.001737 0.042711 0.003094 -0.017102 |
|
30 31 32 33 34 35 |
|
0 0.013308 0.058505 0.018618 0.042973 -0.023872 -0.003790 |
|
1 -0.000684 -0.002926 -0.007002 -0.002157 0.001685 0.000754 |
|
2 0.008234 0.036713 0.009689 0.020647 -0.011103 0.014852 |
|
3 -0.013175 -0.005838 -0.011902 0.009133 -0.009330 0.002658 |
|
4 0.036851 0.017138 0.035709 -0.047113 0.035261 0.007445 |
|
5 0.017324 0.009502 0.015131 -0.017513 0.013628 -0.047092 |
|
6 -0.037180 -0.002131 0.035129 0.023671 0.046585 0.004333 |
|
7 -0.024698 0.001667 0.020183 0.017112 0.029163 -0.004259 |
|
8 0.004199 0.000009 -0.001854 -0.004161 -0.004643 0.045529 |
|
9 0.030029 -0.006885 -0.029978 0.029291 0.034375 -0.006570 |
|
10 -0.031611 0.005132 0.023321 -0.028792 -0.030910 -0.001495 |
|
11 -0.013148 0.003343 0.008428 -0.011833 -0.012239 -0.044457 |
|
12 0.012410 -0.018530 0.020434 0.005863 -0.010822 0.000913 |
|
13 0.025143 -0.036837 0.046448 0.026160 -0.024973 0.006315 |
|
14 -0.016139 0.025092 -0.024331 -0.012760 0.012431 0.027549 |
|
15 -0.046166 -0.213545 -0.056626 -0.125631 0.067435 0.059161 |
|
16 0.011371 -0.004799 0.021768 -0.004774 0.001810 -0.004828 |
|
17 -0.113321 -0.505956 -0.146438 -0.319992 0.173085 -0.019021 |
|
18 -0.118387 -0.540305 -0.155237 -0.341691 0.186377 -0.014380 |
|
19 0.023289 0.039477 0.040847 0.021044 -0.013566 -0.006023 |
|
20 0.011454 0.053808 0.013862 0.029382 -0.016461 -0.170402 |
|
21 0.074182 0.052154 0.081388 -0.065993 0.070068 0.039239 |
|
22 -0.168298 -0.085324 -0.143395 0.185112 -0.133953 -0.187593 |
|
23 -0.303736 -0.151990 -0.270160 0.339394 -0.253702 0.094517 |
|
24 0.068553 0.056017 0.092529 -0.063205 0.076484 -0.072378 |
|
25 -0.331595 -0.167257 -0.288934 0.377567 -0.275539 0.099613 |
|
26 0.080584 0.045323 0.072965 -0.087960 0.067217 0.500681 |
|
27 0.283227 0.005033 -0.255276 -0.159733 -0.325966 0.157852 |
|
28 0.160500 0.012996 -0.113223 -0.126806 -0.178797 0.146096 |
|
29 0.198543 0.008891 -0.163490 -0.129628 -0.225377 -0.335909 |
|
30 0.232661 0.001823 -0.205176 -0.129920 -0.255234 -0.208815 |
|
31 0.171111 0.009022 -0.126311 -0.131991 -0.206709 -0.094639 |
|
32 -0.253030 -0.003390 0.218522 0.152261 0.286406 -0.241817 |
|
33 -0.274560 0.053687 0.238080 -0.227099 -0.259172 -0.084574 |
|
34 0.224062 -0.063476 -0.156395 0.221360 0.230031 0.141066 |
|
35 -0.131818 0.033884 0.099785 -0.120339 -0.128367 0.424247 |
|
36 -0.152154 0.029324 0.130651 -0.123314 -0.136569 0.162719 |
|
37 0.183744 -0.048305 -0.124473 0.173995 0.184647 -0.121801 |
|
38 0.302659 -0.064289 -0.242209 0.266730 0.292530 0.138438 |
|
39 -0.048626 0.098767 -0.092409 -0.027989 0.049739 -0.040793 |
|
40 -0.095645 0.139884 -0.143179 -0.084799 0.072275 -0.101237 |
|
41 0.235208 -0.358344 0.383536 0.202288 -0.198639 -0.039065 |
|
42 -0.082991 0.157715 -0.162811 -0.057246 0.086729 0.031241 |
|
43 -0.238128 0.356370 -0.380617 -0.216148 0.197961 0.024972 |
|
44 -0.032135 0.052455 -0.050529 -0.026856 0.026267 -0.308536 |
|
36 37 38 39 40 41 |
|
0 -0.012110 0.001792 0.005379 0.032003 -0.007898 -0.039643 |
|
1 0.002177 -0.000641 -0.001817 -0.002375 -0.000485 0.004070 |
|
2 0.050476 -0.019260 -0.054117 0.008479 0.002661 0.028913 |
|
3 0.001842 0.004484 0.000995 -0.006305 0.007130 -0.001864 |
|
4 0.004486 0.001406 0.000636 0.022502 -0.029393 -0.005751 |
|
5 -0.031688 -0.050923 -0.010275 0.014198 0.011700 0.029834 |
|
6 0.001091 0.002380 0.004327 -0.001656 0.033804 0.002560 |
|
7 0.000277 0.004369 -0.004762 -0.004830 0.020392 -0.004208 |
|
8 0.002678 -0.019131 0.050503 0.032802 0.004690 0.039631 |
|
9 0.003443 0.003495 0.001970 -0.010210 -0.027873 0.002135 |
|
10 0.000730 0.005484 0.000404 0.011512 0.023155 0.004008 |
|
11 0.023296 0.052762 0.014547 0.023050 -0.012137 0.034542 |
|
12 -0.001484 -0.001002 0.000964 -0.011672 -0.007935 0.008707 |
|
13 -0.010477 0.002510 -0.003739 -0.027327 -0.016987 0.026159 |
|
14 -0.049411 0.034610 -0.040612 0.009677 -0.006270 0.028988 |
|
15 0.189894 -0.038526 -0.114943 -0.393122 0.099398 0.526362 |
|
16 -0.015920 0.002132 0.009815 0.034587 -0.009133 -0.045397 |
|
17 -0.059327 0.008192 0.026156 0.188605 -0.045406 -0.234403 |
|
18 -0.050047 0.015816 0.045916 -0.003452 -0.003015 -0.028733 |
|
19 -0.010334 0.002490 0.012859 -0.006854 0.000558 -0.000185 |
|
20 -0.594135 0.224962 0.629208 -0.288668 0.014308 -0.107592 |
|
21 0.024725 0.026649 0.006882 0.043922 -0.070006 -0.026605 |
|
22 -0.119632 -0.125925 -0.033103 -0.228019 0.363754 0.132506 |
|
23 0.058581 0.054227 0.016261 0.158725 -0.234219 -0.072291 |
|
24 -0.047934 -0.079102 -0.018271 0.041734 -0.008430 0.039684 |
|
25 0.070967 0.107618 0.021212 -0.048919 0.000440 -0.058366 |
|
26 0.350308 0.565006 0.109325 -0.325275 0.091429 -0.281994 |
|
27 0.008733 -0.077259 0.168529 0.123584 -0.125001 0.132049 |
|
28 0.005712 -0.075979 0.156913 0.117174 -0.125618 0.124108 |
|
29 -0.015992 0.173255 -0.363962 -0.276285 0.335678 -0.287122 |
|
30 -0.017588 0.054792 -0.219832 -0.108037 -0.292808 -0.163906 |
|
31 -0.006716 0.026902 -0.098141 -0.048192 -0.124381 -0.072335 |
|
32 -0.019802 0.061407 -0.255320 -0.119894 -0.393272 -0.189839 |
|
33 0.047739 0.100992 0.028063 0.060694 0.017889 0.066607 |
|
34 -0.074853 -0.172862 -0.042921 -0.107662 -0.043976 -0.110668 |
|
35 -0.230000 -0.527009 -0.138177 -0.352441 -0.183840 -0.340160 |
|
36 -0.084759 -0.145599 -0.048173 0.060318 0.329432 -0.091392 |
|
37 0.062801 0.109360 0.035077 -0.042445 -0.236549 0.067284 |
|
38 -0.070766 -0.118349 -0.039561 0.076653 0.332878 -0.073572 |
|
39 0.068482 -0.025151 0.033418 0.128501 0.085670 -0.139139 |
|
40 0.170996 -0.060592 0.084109 0.329266 0.220505 -0.352846 |
|
41 0.063827 -0.015184 0.024504 0.183908 0.116802 -0.179467 |
|
42 -0.053242 0.034533 -0.044055 0.020125 -0.000114 0.019957 |
|
43 -0.049565 0.030423 -0.035261 0.007244 -0.006062 0.026611 |
|
44 0.572702 -0.403358 0.467649 -0.296363 -0.042031 -0.162813 |
|
42 43 44 |
|
0 -0.030394 0.029582 0.018094 |
|
1 0.001281 -0.002838 -0.001559 |
|
2 0.003462 0.004238 -0.001500 |
|
3 0.003379 0.009777 0.006349 |
|
4 -0.018795 -0.041518 -0.027511 |
|
5 0.005176 0.016541 0.003390 |
|
6 -0.024457 0.008525 -0.032456 |
|
7 -0.015714 0.001203 -0.019579 |
|
8 0.000413 0.019508 -0.003326 |
|
9 0.005643 0.028741 -0.027148 |
|
10 -0.006768 -0.022427 0.022632 |
|
11 -0.001655 0.018171 -0.006366 |
|
12 -0.018662 0.001152 0.007792 |
|
13 -0.044016 0.000912 0.019442 |
|
14 -0.006382 0.007605 0.000992 |
|
15 0.377639 -0.360812 -0.221865 |
|
16 -0.034692 0.030435 0.019298 |
|
17 -0.176182 0.172082 0.103937 |
|
18 -0.005276 -0.001966 0.002609 |
|
19 0.003757 -0.005265 -0.002247 |
|
20 0.133598 -0.220433 -0.082719 |
|
21 -0.045092 -0.097607 -0.061496 |
|
22 0.225313 0.511068 0.318029 |
|
23 -0.148304 -0.331112 -0.211030 |
|
24 -0.009914 -0.013444 -0.019639 |
|
25 0.006493 0.002139 0.017027 |
|
26 0.088189 0.133111 0.167959 |
|
27 0.104754 0.036843 0.121548 |
|
28 0.105137 0.031890 0.124102 |
|
29 -0.274829 -0.065141 -0.328632 |
|
30 0.198604 -0.135396 0.273055 |
|
31 0.082873 -0.059817 0.114162 |
|
32 0.269836 -0.168246 0.368951 |
|
33 -0.012697 -0.007446 0.027638 |
|
34 0.024378 0.028115 -0.061088 |
|
35 0.084756 0.132597 -0.233769 |
|
36 -0.064687 -0.347009 0.302826 |
|
37 0.044034 0.248947 -0.216428 |
|
38 -0.066458 -0.349307 0.311583 |
|
39 0.214416 -0.007581 -0.092336 |
|
40 0.549350 -0.024387 -0.235296 |
|
41 0.297417 -0.008768 -0.128759 |
|
42 0.010692 0.007649 -0.006218 |
|
43 -0.005572 0.007430 0.000773 |
|
44 -0.220092 -0.081964 0.113637 |
|
|
|
|
|
----------- |
|
IR SPECTRUM |
|
----------- |
|
|
|
Mode freq eps Int T**2 TX TY TZ |
|
cm**-1 L/(mol*cm) km/mol a.u. |
|
---------------------------------------------------------------------------- |
|
7: 252.24 0.000158 0.80 0.000196 ( 0.006793 -0.012199 0.000883) |
|
8: 557.18 0.003325 16.80 0.001862 (-0.006401 -0.003125 -0.042564) |
|
9: 613.24 0.000202 1.02 0.000103 (-0.003489 -0.005541 0.007726) |
|
10: 803.10 0.002576 13.02 0.001001 (-0.006638 0.004376 -0.030622) |
|
11: 840.54 0.000385 1.95 0.000143 ( 0.003428 0.006004 0.009753) |
|
12: 876.38 0.000735 3.71 0.000262 (-0.002562 -0.004049 -0.015448) |
|
13: 954.58 0.000115 0.58 0.000038 (-0.003609 -0.001996 0.004551) |
|
14: 965.59 0.000130 0.66 0.000042 ( 0.004167 0.004871 -0.000943) |
|
15: 980.31 0.000729 3.68 0.000232 ( 0.009998 0.009993 -0.005676) |
|
16: 1000.25 0.001032 5.21 0.000322 ( 0.004459 0.015939 0.006922) |
|
17: 1030.24 0.000102 0.52 0.000031 ( 0.004598 0.002103 0.002338) |
|
18: 1101.22 0.000134 0.68 0.000038 ( 0.000215 -0.005072 -0.003513) |
|
19: 1125.95 0.001138 5.75 0.000315 ( 0.002735 -0.006389 -0.016346) |
|
20: 1163.25 0.000160 0.81 0.000043 (-0.001528 0.006282 -0.001007) |
|
21: 1191.48 0.000067 0.34 0.000018 (-0.001822 -0.003210 -0.001983) |
|
22: 1205.00 0.001280 6.47 0.000332 ( 0.005350 -0.004225 -0.016884) |
|
23: 1219.58 0.000172 0.87 0.000044 ( 0.001333 0.003743 -0.005303) |
|
24: 1239.15 0.000737 3.72 0.000186 (-0.004600 -0.006588 0.011002) |
|
25: 1296.43 0.000959 4.84 0.000231 (-0.007658 -0.012866 -0.002561) |
|
26: 1307.22 0.000561 2.84 0.000134 (-0.002810 0.001789 -0.011088) |
|
27: 1323.33 0.000079 0.40 0.000019 (-0.001509 0.001715 -0.003663) |
|
28: 1324.02 0.000103 0.52 0.000024 (-0.002056 0.003289 0.003027) |
|
29: 1324.99 0.000328 1.66 0.000077 ( 0.005816 -0.004043 -0.005192) |
|
30: 1483.49 0.000227 1.15 0.000048 ( 0.006418 0.001978 0.001630) |
|
31: 1487.62 0.000999 5.05 0.000210 (-0.003783 -0.004743 0.013146) |
|
32: 1497.58 0.000799 4.04 0.000166 (-0.000907 0.010301 0.007716) |
|
33: 1498.38 0.000940 4.75 0.000196 ( 0.000107 -0.000655 -0.013980) |
|
34: 1516.09 0.000239 1.21 0.000049 (-0.004273 -0.005461 -0.001041) |
|
35: 2971.92 0.001692 8.55 0.000178 (-0.004728 0.011549 0.004682) |
|
36: 2972.55 0.000302 1.52 0.000032 (-0.005163 -0.001834 -0.001281) |
|
37: 2984.88 0.000825 4.17 0.000086 ( 0.007991 0.003960 0.002599) |
|
38: 2986.62 0.003077 15.55 0.000322 ( 0.005703 -0.001857 -0.016899) |
|
39: 2999.16 0.004760 24.05 0.000495 ( 0.005780 0.000320 0.021488) |
|
40: 3000.31 0.002409 12.17 0.000251 (-0.004745 -0.015100 -0.000224) |
|
41: 3005.88 0.034710 175.41 0.003603 (-0.008980 0.004079 0.059213) |
|
42: 3008.88 0.014275 72.14 0.001481 (-0.029057 -0.025187 0.001377) |
|
43: 3009.44 0.025500 128.86 0.002644 ( 0.029874 -0.023499 0.034634) |
|
44: 3012.88 0.002171 10.97 0.000225 (-0.014390 -0.000813 -0.004143) |
|
|
|
* The epsilon (eps) is given for a Dirac delta lineshape. |
|
** The dipole moment derivative (T) already includes vibrational overlap. |
|
|
|
The first frequency considered to be a vibration is 7 |
|
The total number of vibrations considered is 38 |
|
|
|
|
|
-------------------------- |
|
THERMOCHEMISTRY AT 298.15K |
|
-------------------------- |
|
|
|
Temperature ... 298.15 K |
|
Pressure ... 1.00 atm |
|
Total Mass ... 70.13 AMU |
|
|
|
Throughout the following assumptions are being made: |
|
(1) The electronic state is orbitally nondegenerate |
|
(2) There are no thermally accessible electronically excited states |
|
(3) Hindered rotations indicated by low frequency modes are not |
|
treated as such but are treated as vibrations and this may |
|
cause some error |
|
(4) All equations used are the standard statistical mechanics |
|
equations for an ideal gas |
|
(5) All vibrations are strictly harmonic |
|
|
|
freq. 252.24 E(vib) ... 0.30 |
|
freq. 557.18 E(vib) ... 0.12 |
|
freq. 613.24 E(vib) ... 0.10 |
|
freq. 803.10 E(vib) ... 0.05 |
|
freq. 840.54 E(vib) ... 0.04 |
|
freq. 876.38 E(vib) ... 0.04 |
|
freq. 954.58 E(vib) ... 0.03 |
|
freq. 965.59 E(vib) ... 0.03 |
|
freq. 980.31 E(vib) ... 0.02 |
|
freq. 1000.25 E(vib) ... 0.02 |
|
freq. 1030.24 E(vib) ... 0.02 |
|
freq. 1101.22 E(vib) ... 0.02 |
|
freq. 1125.95 E(vib) ... 0.01 |
|
freq. 1163.25 E(vib) ... 0.01 |
|
freq. 1191.48 E(vib) ... 0.01 |
|
freq. 1205.00 E(vib) ... 0.01 |
|
freq. 1219.58 E(vib) ... 0.01 |
|
freq. 1239.15 E(vib) ... 0.01 |
|
freq. 1296.43 E(vib) ... 0.01 |
|
freq. 1307.22 E(vib) ... 0.01 |
|
freq. 1323.33 E(vib) ... 0.01 |
|
freq. 1324.02 E(vib) ... 0.01 |
|
freq. 1324.99 E(vib) ... 0.01 |
|
freq. 1483.49 E(vib) ... 0.00 |
|
freq. 1487.62 E(vib) ... 0.00 |
|
freq. 1497.58 E(vib) ... 0.00 |
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freq. 1498.38 E(vib) ... 0.00 |
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freq. 1516.09 E(vib) ... 0.00 |
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freq. 2971.92 E(vib) ... 0.00 |
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freq. 2972.55 E(vib) ... 0.00 |
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freq. 2984.88 E(vib) ... 0.00 |
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freq. 2986.62 E(vib) ... 0.00 |
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freq. 2999.16 E(vib) ... 0.00 |
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freq. 3000.31 E(vib) ... 0.00 |
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freq. 3005.88 E(vib) ... 0.00 |
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freq. 3008.88 E(vib) ... 0.00 |
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freq. 3009.44 E(vib) ... 0.00 |
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freq. 3012.88 E(vib) ... 0.00 |
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------------ |
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INNER ENERGY |
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------------ |
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|
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The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) |
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E(el) - is the total energy from the electronic structure calculation |
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= E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) |
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E(ZPE) - the the zero temperature vibrational energy from the frequency calculation |
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E(vib) - the the finite temperature correction to E(ZPE) due to population |
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of excited vibrational states |
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E(rot) - is the rotational thermal energy |
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E(trans)- is the translational thermal energy |
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|
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Summary of contributions to the inner energy U: |
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Electronic energy ... -15.81431337 Eh |
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Zero point energy ... 0.13926653 Eh 87.39 kcal/mol |
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Thermal vibrational correction ... 0.00142864 Eh 0.90 kcal/mol |
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Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol |
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Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol |
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----------------------------------------------------------------------- |
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Total thermal energy -15.67078566 Eh |
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|
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|
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Summary of corrections to the electronic energy: |
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(perhaps to be used in another calculation) |
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Total thermal correction 0.00426118 Eh 2.67 kcal/mol |
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Non-thermal (ZPE) correction 0.13926653 Eh 87.39 kcal/mol |
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----------------------------------------------------------------------- |
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Total correction 0.14352771 Eh 90.06 kcal/mol |
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|
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|
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-------- |
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ENTHALPY |
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-------- |
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|
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The enthalpy is H = U + kB*T |
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kB is Boltzmann's constant |
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Total free energy ... -15.67078566 Eh |
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Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol |
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----------------------------------------------------------------------- |
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Total Enthalpy ... -15.66984145 Eh |
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|
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|
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Note: Only C1 symmetry has been detected, increase convergence thresholds |
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if your molecule has a higher symmetry. Symmetry factor of 1.0 is |
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used for the rotational entropy correction. |
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|
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Note: Rotational entropy computed according to Herzberg |
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Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 |
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Point Group: C1, Symmetry Number: 1 |
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Rotational constants in cm-1: 0.219384 0.219301 0.127017 |
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|
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Vibrational entropy computed according to the QRRHO of S. Grimme |
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Chem.Eur.J. 2012 18 9955 |
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|
------- |
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ENTROPY |
|
------- |
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|
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The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) |
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S(el) - electronic entropy |
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S(vib) - vibrational entropy |
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S(rot) - rotational entropy |
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S(trans)- translational entropy |
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The entropies will be listed as multiplied by the temperature to get |
|
units of energy |
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|
|
Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol |
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Vibrational entropy ... 0.00200620 Eh 1.26 kcal/mol |
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Rotational entropy ... 0.01191737 Eh 7.48 kcal/mol |
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Translational entropy ... 0.01836882 Eh 11.53 kcal/mol |
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----------------------------------------------------------------------- |
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Final entropy term ... 0.03229240 Eh 20.26 kcal/mol |
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|
|
In case the symmetry of your molecule has not been determined correctly |
|
or in case you have a reason to use a different symmetry number we print |
|
out the resulting rotational entropy values for sn=1,12 : |
|
-------------------------------------------------------- |
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| sn= 1 | S(rot)= 0.01191737 Eh 7.48 kcal/mol| |
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| sn= 2 | S(rot)= 0.01126292 Eh 7.07 kcal/mol| |
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| sn= 3 | S(rot)= 0.01088009 Eh 6.83 kcal/mol| |
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| sn= 4 | S(rot)= 0.01060846 Eh 6.66 kcal/mol| |
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| sn= 5 | S(rot)= 0.01039777 Eh 6.52 kcal/mol| |
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| sn= 6 | S(rot)= 0.01022563 Eh 6.42 kcal/mol| |
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| sn= 7 | S(rot)= 0.01008008 Eh 6.33 kcal/mol| |
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| sn= 8 | S(rot)= 0.00995401 Eh 6.25 kcal/mol| |
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| sn= 9 | S(rot)= 0.00984280 Eh 6.18 kcal/mol| |
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| sn=10 | S(rot)= 0.00974332 Eh 6.11 kcal/mol| |
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| sn=11 | S(rot)= 0.00965333 Eh 6.06 kcal/mol| |
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| sn=12 | S(rot)= 0.00957117 Eh 6.01 kcal/mol| |
|
-------------------------------------------------------- |
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|
|
|
|
------------------- |
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GIBBS FREE ENERGY |
|
------------------- |
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|
|
The Gibbs free energy is G = H - T*S |
|
|
|
Total enthalpy ... -15.66984145 Eh |
|
Total entropy correction ... -0.03229240 Eh -20.26 kcal/mol |
|
----------------------------------------------------------------------- |
|
Final Gibbs free energy ... -15.70213385 Eh |
|
|
|
For completeness - the Gibbs free energy minus the electronic energy |
|
G-E(el) ... 0.11217952 Eh 70.39 kcal/mol |
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|
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Timings for individual modules: |
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|
|
Sum of individual times ... 152.038 sec (= 2.534 min) |
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Numerical frequency calculation ... 151.959 sec (= 2.533 min) 99.9 % |
|
XTB module ... 0.079 sec (= 0.001 min) 0.1 % |
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****ORCA TERMINATED NORMALLY**** |
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TOTAL RUN TIME: 0 days 0 hours 2 minutes 32 seconds 57 msec
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