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648 lines
30 KiB
648 lines
30 KiB
2 years ago
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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: Old DensityContainer found on disk!
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Will remove this file -
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If you want to keep old densities, please start your calculation with a different basename.
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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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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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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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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 2022/04/28 at 11:27:29.719
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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 : 3
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number of electrons : 16
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charge : 0
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spin : 0.0
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first test random number : 0.68590959901946
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ID Z sym. atoms
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1 8 O 1, 3
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2 6 C 2
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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 12 :
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: # atomic orbitals 12 :
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: # shells 6 :
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: # electrons 16 :
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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 :
|
||
|
|
: -> wf. convergence 0.1000000E-03 e :
|
||
|
|
: Broyden damping 0.4000000 :
|
||
|
|
...................................................
|
||
|
|
|
||
|
|
iter E dE RMSdq gap omega full diag
|
||
|
|
1 -10.3965360 -0.103965E+02 0.837E+00 8.67 0.0 T
|
||
|
|
2 -10.4101892 -0.136532E-01 0.431E+00 7.88 1.0 T
|
||
|
|
3 -10.4094776 0.711590E-03 0.204E+00 8.23 1.0 T
|
||
|
|
4 -10.4117031 -0.222544E-02 0.655E-02 7.98 1.0 T
|
||
|
|
5 -10.4117158 -0.127551E-04 0.707E-03 8.00 8.2 T
|
||
|
|
6 -10.4117158 -0.371099E-09 0.255E-03 7.99 22.6 T
|
||
|
|
7 -10.4117158 -0.126620E-07 0.789E-05 7.99 731.6 T
|
||
|
|
8 -10.4117158 0.113864E-11 0.304E-05 7.99 1897.3 T
|
||
|
|
|
||
|
|
*** convergence criteria satisfied after 8 iterations ***
|
||
|
|
|
||
|
|
# Occupation Energy/Eh Energy/eV
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 2.0000 -0.8071320 -21.9632
|
||
|
|
2 2.0000 -0.7942628 -21.6130
|
||
|
|
3 2.0000 -0.6642345 -18.0747
|
||
|
|
4 2.0000 -0.6586945 -17.9240
|
||
|
|
5 2.0000 -0.6586945 -17.9240
|
||
|
|
6 2.0000 -0.6017795 -16.3753
|
||
|
|
7 2.0000 -0.5339897 -14.5306
|
||
|
|
8 2.0000 -0.5339897 -14.5306 (HOMO)
|
||
|
|
9 -0.2401980 -6.5361 (LUMO)
|
||
|
|
10 -0.2401980 -6.5361
|
||
|
|
11 0.2460866 6.6964
|
||
|
|
12 1.2242558 33.3137
|
||
|
|
-------------------------------------------------------------
|
||
|
|
HL-Gap 0.2937917 Eh 7.9945 eV
|
||
|
|
Fermi-level -0.3870939 Eh -10.5334 eV
|
||
|
|
|
||
|
|
SCC (total) 0 d, 0 h, 0 min, 0.008 sec
|
||
|
|
SCC setup ... 0 min, 0.000 sec ( 0.895%)
|
||
|
|
Dispersion ... 0 min, 0.000 sec ( 0.159%)
|
||
|
|
classical contributions ... 0 min, 0.000 sec ( 0.101%)
|
||
|
|
integral evaluation ... 0 min, 0.000 sec ( 2.187%)
|
||
|
|
iterations ... 0 min, 0.008 sec ( 90.726%)
|
||
|
|
molecular gradient ... 0 min, 0.000 sec ( 3.490%)
|
||
|
|
printout ... 0 min, 0.000 sec ( 2.293%)
|
||
|
|
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
:: SUMMARY ::
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
:: total energy -10.306829455248 Eh ::
|
||
|
|
:: gradient norm 0.060331419568 Eh/a0 ::
|
||
|
|
:: HOMO-LUMO gap 7.994478852059 eV ::
|
||
|
|
::.................................................::
|
||
|
|
:: SCC energy -10.411715834534 Eh ::
|
||
|
|
:: -> isotropic ES 0.032208314694 Eh ::
|
||
|
|
:: -> anisotropic ES 0.003353522512 Eh ::
|
||
|
|
:: -> anisotropic XC 0.000791903701 Eh ::
|
||
|
|
:: -> dispersion -0.000686207603 Eh ::
|
||
|
|
:: repulsion energy 0.104886381085 Eh ::
|
||
|
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
|
:: total charge 0.000000000000 e ::
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
|
||
|
|
|
||
|
|
Property printout bound to 'properties.out'
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| TOTAL ENERGY -10.306829455248 Eh |
|
||
|
|
| GRADIENT NORM 0.060331419568 Eh/α |
|
||
|
|
| HOMO-LUMO GAP 7.994478852059 eV |
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
* finished run on 2022/04/28 at 11:27:29.735
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
total:
|
||
|
|
* wall-time: 0 d, 0 h, 0 min, 0.016 sec
|
||
|
|
* cpu-time: 0 d, 0 h, 0 min, 0.010 sec
|
||
|
|
* ratio c/w: 0.598 speedup
|
||
|
|
SCF:
|
||
|
|
* wall-time: 0 d, 0 h, 0 min, 0.009 sec
|
||
|
|
* cpu-time: 0 d, 0 h, 0 min, 0.002 sec
|
||
|
|
* ratio c/w: 0.249 speedup
|
||
|
|
|
||
|
|
|
||
|
|
------------------------- --------------------
|
||
|
|
FINAL SINGLE POINT ENERGY -10.306829455250
|
||
|
|
------------------------- --------------------
|
||
|
|
|
||
|
|
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
ORCA NUMERICAL FREQUENCIES
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Number of atoms ... 3
|
||
|
|
Central differences ... used
|
||
|
|
Number of displacements ... 18
|
||
|
|
Numerical increment ... 5.000e-03 bohr
|
||
|
|
IR-spectrum generation ... on
|
||
|
|
Raman-spectrum generation ... off
|
||
|
|
Surface Crossing Hessian ... off
|
||
|
|
|
||
|
|
The output will be reduced. Please look at the following files:
|
||
|
|
SCF program output ... >cmmd.lastscf
|
||
|
|
Integral program output ... >cmmd.lastint
|
||
|
|
Gradient program output ... >cmmd.lastgrad
|
||
|
|
Dipole moment program output ... >cmmd.lastmom
|
||
|
|
AutoCI program output ... >cmmd.lastautoci
|
||
|
|
|
||
|
|
<< Calculating on displaced geometry 1 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 2 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 3 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 4 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 5 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 6 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 7 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 8 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 9 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 10 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 11 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 12 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 13 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 14 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 15 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 16 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 17 (of 18) >>
|
||
|
|
<< Calculating on displaced geometry 18 (of 18) >>
|
||
|
|
|
||
|
|
-----------------------
|
||
|
|
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: 600.70 cm**-1
|
||
|
|
6: 600.70 cm**-1
|
||
|
|
7: 1328.91 cm**-1
|
||
|
|
8: 2416.82 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 0.122765
|
||
|
|
2 0.000000 0.000000 0.000000 0.000000 0.000000 -0.307981
|
||
|
|
3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
|
4 0.000000 0.000000 0.000000 0.000000 0.000000 -0.327054
|
||
|
|
5 0.000000 0.000000 0.000000 0.000000 0.000000 0.820480
|
||
|
|
6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
|
7 0.000000 0.000000 0.000000 0.000000 0.000000 0.122765
|
||
|
|
8 0.000000 0.000000 0.000000 0.000000 0.000000 -0.307981
|
||
|
|
6 7 8
|
||
|
|
0 -0.000000 -0.707107 -0.331548
|
||
|
|
1 -0.307981 -0.000000 -0.000000
|
||
|
|
2 -0.122765 0.000000 0.000000
|
||
|
|
3 0.000000 -0.000000 0.883262
|
||
|
|
4 0.820480 0.000000 0.000000
|
||
|
|
5 0.327054 -0.000000 -0.000000
|
||
|
|
6 0.000000 0.707107 -0.331547
|
||
|
|
7 -0.307981 -0.000000 0.000000
|
||
|
|
8 -0.122765 0.000000 -0.000000
|
||
|
|
|
||
|
|
|
||
|
|
-----------
|
||
|
|
IR SPECTRUM
|
||
|
|
-----------
|
||
|
|
|
||
|
|
Mode freq eps Int T**2 TX TY TZ
|
||
|
|
cm**-1 L/(mol*cm) km/mol a.u.
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
5: 600.70 0.014137 71.44 0.007344 ( 0.000000 -0.031733 0.079608)
|
||
|
|
6: 600.70 0.014137 71.44 0.007344 ( 0.000000 0.079608 0.031733)
|
||
|
|
7: 1328.91 0.000000 0.00 0.000000 (-0.000000 0.000000 -0.000000)
|
||
|
|
8: 2416.82 0.191639 968.47 0.024745 ( 0.157305 0.000000 -0.000000)
|
||
|
|
|
||
|
|
* 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 5
|
||
|
|
The total number of vibrations considered is 4
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------
|
||
|
|
THERMOCHEMISTRY AT 298.15K
|
||
|
|
--------------------------
|
||
|
|
|
||
|
|
Temperature ... 298.15 K
|
||
|
|
Pressure ... 1.00 atm
|
||
|
|
Total Mass ... 44.01 AMU
|
||
|
|
The molecule is recognized as being linear
|
||
|
|
|
||
|
|
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. 600.70 E(vib) ... 0.10
|
||
|
|
freq. 600.70 E(vib) ... 0.10
|
||
|
|
freq. 1328.91 E(vib) ... 0.01
|
||
|
|
freq. 2416.82 E(vib) ... 0.00
|
||
|
|
|
||
|
|
------------
|
||
|
|
INNER ENERGY
|
||
|
|
------------
|
||
|
|
|
||
|
|
The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
|
||
|
|
E(el) - is the total energy from the electronic structure calculation
|
||
|
|
= E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc)
|
||
|
|
E(ZPE) - the the zero temperature vibrational energy from the frequency calculation
|
||
|
|
E(vib) - the the finite temperature correction to E(ZPE) due to population
|
||
|
|
of excited vibrational states
|
||
|
|
E(rot) - is the rotational thermal energy
|
||
|
|
E(trans)- is the translational thermal energy
|
||
|
|
|
||
|
|
Summary of contributions to the inner energy U:
|
||
|
|
Electronic energy ... -10.30682946 Eh
|
||
|
|
Zero point energy ... 0.01127041 Eh 7.07 kcal/mol
|
||
|
|
Thermal vibrational correction ... 0.00032921 Eh 0.21 kcal/mol
|
||
|
|
Thermal rotational correction ... 0.00094418 Eh 0.59 kcal/mol
|
||
|
|
Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol
|
||
|
|
-----------------------------------------------------------------------
|
||
|
|
Total thermal energy -10.29286939 Eh
|
||
|
|
|
||
|
|
|
||
|
|
Summary of corrections to the electronic energy:
|
||
|
|
(perhaps to be used in another calculation)
|
||
|
|
Total thermal correction 0.00268966 Eh 1.69 kcal/mol
|
||
|
|
Non-thermal (ZPE) correction 0.01127041 Eh 7.07 kcal/mol
|
||
|
|
-----------------------------------------------------------------------
|
||
|
|
Total correction 0.01396007 Eh 8.76 kcal/mol
|
||
|
|
|
||
|
|
|
||
|
|
--------
|
||
|
|
ENTHALPY
|
||
|
|
--------
|
||
|
|
|
||
|
|
The enthalpy is H = U + kB*T
|
||
|
|
kB is Boltzmann's constant
|
||
|
|
Total free energy ... -10.29286939 Eh
|
||
|
|
Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol
|
||
|
|
-----------------------------------------------------------------------
|
||
|
|
Total Enthalpy ... -10.29192518 Eh
|
||
|
|
|
||
|
|
|
||
|
|
Note: Rotational entropy computed according to Herzberg
|
||
|
|
Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945
|
||
|
|
Point Group: Dinfh, Symmetry Number: 2
|
||
|
|
Rotational constants in cm-1: 0.000000 0.389289 0.389289
|
||
|
|
|
||
|
|
Vibrational entropy computed according to the QRRHO of S. Grimme
|
||
|
|
Chem.Eur.J. 2012 18 9955
|
||
|
|
|
||
|
|
|
||
|
|
-------
|
||
|
|
ENTROPY
|
||
|
|
-------
|
||
|
|
|
||
|
|
The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans))
|
||
|
|
S(el) - electronic entropy
|
||
|
|
S(vib) - vibrational entropy
|
||
|
|
S(rot) - rotational entropy
|
||
|
|
S(trans)- translational entropy
|
||
|
|
The entropies will be listed as multiplied by the temperature to get
|
||
|
|
units of energy
|
||
|
|
|
||
|
|
Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol
|
||
|
|
Vibrational entropy ... 0.00043823 Eh 0.27 kcal/mol
|
||
|
|
Rotational entropy ... 0.00621658 Eh 3.90 kcal/mol
|
||
|
|
Translational entropy ... 0.01770880 Eh 11.11 kcal/mol
|
||
|
|
-----------------------------------------------------------------------
|
||
|
|
Final entropy term ... 0.02436361 Eh 15.29 kcal/mol
|
||
|
|
|
||
|
|
|
||
|
|
-------------------
|
||
|
|
GIBBS FREE ENERGY
|
||
|
|
-------------------
|
||
|
|
|
||
|
|
The Gibbs free energy is G = H - T*S
|
||
|
|
|
||
|
|
Total enthalpy ... -10.29192518 Eh
|
||
|
|
Total entropy correction ... -0.02436361 Eh -15.29 kcal/mol
|
||
|
|
-----------------------------------------------------------------------
|
||
|
|
Final Gibbs free energy ... -10.31628879 Eh
|
||
|
|
|
||
|
|
For completeness - the Gibbs free energy minus the electronic energy
|
||
|
|
G-E(el) ... -0.00945933 Eh -5.94 kcal/mol
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Timings for individual modules:
|
||
|
|
|
||
|
|
Sum of individual times ... 44.986 sec (= 0.750 min)
|
||
|
|
Numerical frequency calculation ... 44.913 sec (= 0.749 min) 99.8 %
|
||
|
|
XTB module ... 0.073 sec (= 0.001 min) 0.2 %
|
||
|
|
****ORCA TERMINATED NORMALLY****
|
||
|
|
TOTAL RUN TIME: 0 days 0 hours 0 minutes 44 seconds 988 msec
|