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4204 lines
237 KiB
4204 lines
237 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: geom.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: Geometry Optimization
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===> : Switching off AutoStart
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For restart on a previous wavefunction, please use MOREAD
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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 opt
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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 geom.xyz
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| 8>
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| 9>
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| 10> ****END OF INPUT****
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================================================================================
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*****************************
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* Geometry Optimization Run *
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*****************************
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Geometry optimization settings:
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Update method Update .... BFGS
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Choice of coordinates CoordSys .... Z-matrix Internals
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Initial Hessian InHess .... Almoef's Model
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Convergence Tolerances:
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Energy Change TolE .... 5.0000e-06 Eh
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Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
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RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
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Max. Displacement TolMAXD .... 4.0000e-03 bohr
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RMS Displacement TolRMSD .... 2.0000e-03 bohr
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Strict Convergence .... False
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------------------------------------------------------------------------------
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ORCA OPTIMIZATION COORDINATE SETUP
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------------------------------------------------------------------------------
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The optimization will be done in new redundant internal coordinates
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Making redundant internal coordinates ... (new redundants) done
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Evaluating the initial hessian ... (Almloef) done
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Evaluating the coordinates ... done
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Calculating the B-matrix .... done
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Calculating the G-matrix .... done
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Diagonalizing the G-matrix .... done
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The first mode is .... 92
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The number of degrees of freedom .... 60
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-----------------------------------------------------------------
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Redundant Internal Coordinates
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-----------------------------------------------------------------
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Definition Initial Value Approx d2E/dq
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-----------------------------------------------------------------
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1. B(C 1,C 0) 1.5181 0.390317
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2. B(C 2,C 1) 1.5256 0.379696
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3. B(C 3,C 2) 1.5363 0.365056
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4. B(C 4,C 3) 1.5224 0.384156
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5. B(C 5,C 4) 1.5179 0.390557
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6. B(C 6,C 5) 1.5256 0.379659
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7. B(C 6,C 2) 1.5387 0.361834
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8. B(C 7,C 6) 1.5359 0.365606
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9. B(C 7,C 0) 1.5226 0.383896
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10. B(H 8,C 0) 1.0960 0.352262
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11. B(H 9,C 0) 1.0939 0.354941
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12. B(H 10,C 1) 1.0974 0.350461
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13. B(H 11,C 1) 1.0938 0.355110
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14. B(H 12,C 2) 1.0959 0.352391
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15. B(H 13,C 3) 1.0976 0.350192
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16. B(H 14,C 3) 1.0939 0.354925
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17. B(H 15,C 4) 1.0943 0.354419
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18. B(H 16,C 4) 1.0960 0.352236
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19. B(H 17,C 5) 1.0974 0.350435
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20. B(H 18,C 5) 1.0938 0.355046
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21. B(H 19,C 6) 1.0959 0.352358
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22. B(H 20,C 7) 1.0974 0.350479
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23. B(H 21,C 7) 1.0943 0.354491
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24. A(C 1,C 0,H 9) 112.0719 0.325890
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25. A(C 7,C 0,H 9) 111.9598 0.325003
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26. A(C 1,C 0,H 8) 110.2738 0.325485
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27. A(H 8,C 0,H 9) 107.8663 0.289182
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28. A(C 1,C 0,C 7) 104.4326 0.367802
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29. A(C 7,C 0,H 8) 110.2417 0.324598
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30. A(C 0,C 1,H 11) 112.1663 0.325916
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31. A(C 2,C 1,H 11) 113.1680 0.324441
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32. A(C 0,C 1,H 10) 109.5460 0.325210
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33. A(C 2,C 1,H 10) 109.5737 0.323740
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34. A(C 0,C 1,C 2) 104.6331 0.367108
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35. A(H 10,C 1,H 11) 107.7094 0.288971
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36. A(C 1,C 2,H 12) 110.0418 0.324032
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37. A(C 1,C 2,C 6) 105.3641 0.362379
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38. A(C 3,C 2,C 6) 106.2855 0.359957
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39. A(C 3,C 2,H 12) 109.2292 0.321950
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40. A(C 1,C 2,C 3) 114.0636 0.362929
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41. A(C 6,C 2,H 12) 111.7932 0.321483
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42. A(H 13,C 3,H 14) 107.0501 0.288913
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43. A(C 4,C 3,H 14) 111.5621 0.325037
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44. A(C 2,C 3,H 14) 113.4106 0.322328
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45. A(C 2,C 3,H 13) 108.9983 0.321620
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46. A(C 2,C 3,C 4) 106.4852 0.363654
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47. A(C 4,C 3,H 13) 109.2809 0.324321
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48. A(C 3,C 4,H 15) 111.9027 0.324960
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49. A(H 15,C 4,H 16) 107.8439 0.289112
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50. A(C 5,C 4,H 16) 110.4193 0.325514
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51. A(C 3,C 4,H 16) 110.3244 0.324631
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52. A(C 5,C 4,H 15) 111.9833 0.325845
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53. A(C 3,C 4,C 5) 104.3791 0.367883
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54. A(C 4,C 5,C 6) 104.6233 0.367141
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55. A(H 17,C 5,H 18) 107.6880 0.288960
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56. A(C 6,C 5,H 18) 113.1740 0.324427
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57. A(C 4,C 5,H 18) 112.1930 0.325939
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58. A(C 6,C 5,H 17) 109.5629 0.323731
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59. A(C 4,C 5,H 17) 109.5558 0.325239
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60. A(C 5,C 6,C 7) 113.9855 0.363016
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61. A(C 5,C 6,H 19) 110.0846 0.324022
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62. A(C 2,C 6,H 19) 111.7797 0.321478
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63. A(C 2,C 6,C 7) 106.3130 0.360050
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64. A(C 2,C 6,C 5) 105.3537 0.362374
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65. A(C 7,C 6,H 19) 109.2574 0.322024
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66. A(H 20,C 7,H 21) 107.0134 0.288895
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67. A(C 0,C 7,C 6) 106.4978 0.363705
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68. A(C 6,C 7,H 21) 113.3969 0.322343
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69. A(C 0,C 7,H 21) 111.5547 0.324935
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70. A(C 6,C 7,H 20) 109.0230 0.321742
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71. A(C 0,C 7,H 20) 109.3044 0.324328
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72. D(H 10,C 1,C 0,C 7) -81.1539 0.012111
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73. D(H 11,C 1,C 0,C 7) 159.2956 0.012111
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74. D(C 2,C 1,C 0,C 7) 36.2409 0.012111
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75. D(C 2,C 1,C 0,H 8) -82.1782 0.012111
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76. D(C 2,C 1,C 0,H 9) 157.6426 0.012111
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77. D(H 10,C 1,C 0,H 9) 40.2478 0.012111
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78. D(H 11,C 1,C 0,H 8) 40.8765 0.012111
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79. D(H 10,C 1,C 0,H 8) 160.4270 0.012111
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80. D(H 11,C 1,C 0,H 9) -79.3027 0.012111
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81. D(C 6,C 2,C 1,H 10) 85.9913 0.011491
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82. D(C 3,C 2,C 1,H 11) -37.6081 0.011491
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83. D(C 3,C 2,C 1,C 0) 84.7958 0.011491
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84. D(C 6,C 2,C 1,C 0) -31.3845 0.011491
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85. D(C 6,C 2,C 1,H 11) -153.7884 0.011491
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86. D(C 3,C 2,C 1,H 10) -157.8284 0.011491
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87. D(H 12,C 2,C 1,H 10) -34.6773 0.011491
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88. D(H 12,C 2,C 1,H 11) 85.5430 0.011491
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89. D(H 12,C 2,C 1,C 0) -152.0531 0.011491
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90. D(H 14,C 3,C 2,C 6) 131.0368 0.010671
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91. D(H 14,C 3,C 2,C 1) 15.3940 0.010671
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92. D(H 13,C 3,C 2,H 12) 10.9451 0.010671
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93. D(H 13,C 3,C 2,C 6) -109.8209 0.010671
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94. D(H 13,C 3,C 2,C 1) 134.5364 0.010671
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95. D(C 4,C 3,C 2,C 6) 7.9594 0.010671
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96. D(C 4,C 3,C 2,H 12) 128.7254 0.010671
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97. D(H 14,C 3,C 2,H 12) -108.1972 0.010671
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98. D(C 4,C 3,C 2,C 1) -107.6834 0.010671
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99. D(C 5,C 4,C 3,C 2) -27.3583 0.011749
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100. D(C 5,C 4,C 3,H 13) 90.2351 0.011749
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101. D(C 5,C 4,C 3,H 14) -151.5850 0.011749
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102. D(H 16,C 4,C 3,H 14) -32.9624 0.011749
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103. D(H 16,C 4,C 3,H 13) -151.1422 0.011749
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104. D(H 16,C 4,C 3,C 2) 91.2644 0.011749
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105. D(H 15,C 4,C 3,H 14) 87.1110 0.011749
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106. D(H 15,C 4,C 3,H 13) -31.0689 0.011749
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107. D(H 15,C 4,C 3,C 2) -148.6622 0.011749
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108. D(H 18,C 5,C 4,H 16) 40.9243 0.012125
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109. D(H 18,C 5,C 4,H 15) -79.2672 0.012125
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110. D(H 18,C 5,C 4,C 3) 159.4823 0.012125
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||
|
111. D(H 17,C 5,C 4,H 16) 160.4715 0.012125
|
||
|
112. D(H 17,C 5,C 4,H 15) 40.2800 0.012125
|
||
|
113. D(H 17,C 5,C 4,C 3) -80.9705 0.012125
|
||
|
114. D(C 6,C 5,C 4,C 3) 36.4112 0.012125
|
||
|
115. D(C 6,C 5,C 4,H 16) -82.1468 0.012125
|
||
|
116. D(C 6,C 5,C 4,H 15) 157.6617 0.012125
|
||
|
117. D(H 19,C 6,C 5,H 17) -34.7375 0.011489
|
||
|
118. D(H 19,C 6,C 5,C 4) -152.1143 0.011489
|
||
|
119. D(C 7,C 6,C 5,H 18) -37.7125 0.011489
|
||
|
120. D(C 7,C 6,C 5,C 4) 84.7212 0.011489
|
||
|
121. D(C 2,C 6,C 5,H 18) -153.8786 0.011489
|
||
|
122. D(C 2,C 6,C 5,H 17) 85.9319 0.011489
|
||
|
123. D(C 2,C 6,C 5,C 4) -31.4449 0.011489
|
||
|
124. D(H 19,C 6,C 2,H 12) 14.8444 0.010496
|
||
|
125. D(H 19,C 6,C 2,C 3) 133.9443 0.010496
|
||
|
126. D(H 19,C 6,C 2,C 1) -104.6689 0.010496
|
||
|
127. D(C 7,C 6,C 2,H 12) 133.9881 0.010496
|
||
|
128. D(C 7,C 6,C 2,C 3) -106.9119 0.010496
|
||
|
129. D(C 7,C 6,C 5,H 17) -157.9019 0.011489
|
||
|
130. D(C 7,C 6,C 2,C 1) 14.4748 0.010496
|
||
|
131. D(C 5,C 6,C 2,H 12) -104.7069 0.010496
|
||
|
132. D(C 5,C 6,C 2,C 3) 14.3930 0.010496
|
||
|
133. D(H 19,C 6,C 5,H 18) 85.4520 0.011489
|
||
|
134. D(C 5,C 6,C 2,C 1) 135.7798 0.010496
|
||
|
135. D(H 21,C 7,C 6,H 19) -108.3761 0.010702
|
||
|
136. D(H 21,C 7,C 6,C 5) 15.2370 0.010702
|
||
|
137. D(H 20,C 7,C 6,H 19) 10.7282 0.010702
|
||
|
138. D(H 20,C 7,C 6,C 5) 134.3413 0.010702
|
||
|
139. D(H 20,C 7,C 6,C 2) -110.0531 0.010702
|
||
|
140. D(C 0,C 7,C 6,C 5) -107.8313 0.010702
|
||
|
141. D(C 0,C 7,C 6,C 2) 7.7743 0.010702
|
||
|
142. D(H 21,C 7,C 0,H 9) 87.1689 0.011734
|
||
|
143. D(H 21,C 7,C 0,H 8) -32.9143 0.011734
|
||
|
144. D(H 21,C 7,C 0,C 1) -151.3552 0.011734
|
||
|
145. D(C 0,C 7,C 6,H 19) 128.5557 0.010702
|
||
|
146. D(H 20,C 7,C 0,H 9) -30.9760 0.011734
|
||
|
147. D(H 20,C 7,C 0,H 8) -151.0591 0.011734
|
||
|
148. D(H 20,C 7,C 0,C 1) 90.4999 0.011734
|
||
|
149. D(H 21,C 7,C 6,C 2) 130.8425 0.010702
|
||
|
150. D(C 6,C 7,C 0,H 9) -148.6174 0.011734
|
||
|
151. D(C 6,C 7,C 0,H 8) 91.2994 0.011734
|
||
|
152. D(C 6,C 7,C 0,C 1) -27.1416 0.011734
|
||
|
-----------------------------------------------------------------
|
||
|
|
||
|
Number of atoms .... 22
|
||
|
Number of degrees of freedom .... 152
|
||
|
|
||
|
*************************************************************
|
||
|
* GEOMETRY OPTIMIZATION CYCLE 1 *
|
||
|
*************************************************************
|
||
|
---------------------------------
|
||
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
---------------------------------
|
||
|
C -1.725240 0.119920 0.813870
|
||
|
C -1.484880 -1.019420 -0.160120
|
||
|
C -0.085570 -0.765670 -0.712320
|
||
|
C 1.044960 -1.324190 0.165240
|
||
|
C 1.718310 -0.124670 0.817500
|
||
|
C 1.480690 1.016080 -0.155250
|
||
|
C 0.082270 0.763840 -0.710460
|
||
|
C -1.047980 1.320790 0.167740
|
||
|
H -1.260210 -0.102750 1.781010
|
||
|
H -2.791150 0.295240 0.986430
|
||
|
H -2.217220 -0.965940 -0.975640
|
||
|
H -1.588450 -1.998500 0.316400
|
||
|
H 0.001250 -1.183270 -1.721800
|
||
|
H 1.770250 -1.843610 -0.474190
|
||
|
H 0.699930 -2.046300 0.911040
|
||
|
H 2.784520 -0.299540 0.991200
|
||
|
H 1.251920 0.094270 1.784860
|
||
|
H 2.214410 0.963270 -0.969600
|
||
|
H 1.584150 1.994690 0.322370
|
||
|
H -0.003520 1.183550 -1.719180
|
||
|
H -1.770860 1.845420 -0.469780
|
||
|
H -0.702050 2.038840 0.917520
|
||
|
|
||
|
----------------------------
|
||
|
CARTESIAN COORDINATES (A.U.)
|
||
|
----------------------------
|
||
|
NO LB ZA FRAG MASS X Y Z
|
||
|
0 C 6.0000 0 12.011 -3.260231 0.226616 1.537991
|
||
|
1 C 6.0000 0 12.011 -2.806017 -1.926425 -0.302583
|
||
|
2 C 6.0000 0 12.011 -0.161704 -1.446907 -1.346090
|
||
|
3 C 6.0000 0 12.011 1.974688 -2.502356 0.312258
|
||
|
4 C 6.0000 0 12.011 3.247135 -0.235592 1.544851
|
||
|
5 C 6.0000 0 12.011 2.798099 1.920113 -0.293380
|
||
|
6 C 6.0000 0 12.011 0.155468 1.443448 -1.342575
|
||
|
7 C 6.0000 0 12.011 -1.980395 2.495931 0.316983
|
||
|
8 H 1.0000 0 1.008 -2.381452 -0.194169 3.365621
|
||
|
9 H 1.0000 0 1.008 -5.274509 0.557923 1.864083
|
||
|
10 H 1.0000 0 1.008 -4.189939 -1.825362 -1.843692
|
||
|
11 H 1.0000 0 1.008 -3.001735 -3.776618 0.597909
|
||
|
12 H 1.0000 0 1.008 0.002362 -2.236056 -3.253730
|
||
|
13 H 1.0000 0 1.008 3.345288 -3.483918 -0.896089
|
||
|
14 H 1.0000 0 1.008 1.322676 -3.866947 1.721616
|
||
|
15 H 1.0000 0 1.008 5.261980 -0.566049 1.873097
|
||
|
16 H 1.0000 0 1.008 2.365786 0.178144 3.372897
|
||
|
17 H 1.0000 0 1.008 4.184628 1.820316 -1.832278
|
||
|
18 H 1.0000 0 1.008 2.993610 3.769418 0.609191
|
||
|
19 H 1.0000 0 1.008 -0.006652 2.236585 -3.248779
|
||
|
20 H 1.0000 0 1.008 -3.346440 3.487338 -0.887756
|
||
|
21 H 1.0000 0 1.008 -1.326682 3.852849 1.733862
|
||
|
|
||
|
-----------------------------------------------------------
|
||
|
| ===================== |
|
||
|
| x T B |
|
||
|
| ===================== |
|
||
|
| S. Grimme |
|
||
|
| Mulliken Center for Theoretical Chemistry |
|
||
|
| University of Bonn |
|
||
|
| Aditya W. Sakti |
|
||
|
| Departemen Kimia |
|
||
|
| Universitas Pertamina |
|
||
|
-----------------------------------------------------------
|
||
|
|
||
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
|
||
|
|
||
|
xtb is free software: you can redistribute it and/or modify it under
|
||
|
the terms of the GNU Lesser General Public License as published by
|
||
|
the Free Software Foundation, either version 3 of the License, or
|
||
|
(at your option) any later version.
|
||
|
|
||
|
xtb is distributed in the hope that it will be useful,
|
||
|
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||
|
GNU Lesser General Public License for more details.
|
||
|
|
||
|
Cite this work as:
|
||
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
|
||
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
|
||
|
e01493. DOI: 10.1002/wcms.1493
|
||
|
|
||
|
for GFN2-xTB:
|
||
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
|
||
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
|
||
|
for GFN1-xTB:
|
||
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
|
||
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
|
||
|
for GFN0-xTB:
|
||
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
|
||
|
DOI: 10.26434/chemrxiv.8326202.v1
|
||
|
for GFN-FF:
|
||
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
|
||
|
DOI: 10.1002/anie.202004239
|
||
|
|
||
|
for ALPB and GBSA implicit solvation:
|
||
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
|
||
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
|
||
|
|
||
|
for DFT-D4:
|
||
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
|
||
|
147, 034112. DOI: 10.1063/1.4993215
|
||
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
|
||
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
|
||
|
DOI: 10.1063/1.5090222
|
||
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
|
||
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
|
||
|
|
||
|
for sTDA-xTB:
|
||
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
|
||
|
DOI: 10.1063/1.4959605
|
||
|
|
||
|
in the mass-spec context:
|
||
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
|
||
|
DOI: 10.1039/c7sc00601b
|
||
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
|
||
|
DOI: 10.1021/acsomega.9b02011
|
||
|
|
||
|
for metadynamics refer to:
|
||
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
|
||
|
DOI: 10.1021/acs.jctc.9b00143
|
||
|
|
||
|
for SPH calculations refer to:
|
||
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
|
||
|
DOI: 10.1021/acs.jctc.0c01306
|
||
|
|
||
|
with help from (in alphabetical order)
|
||
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
|
||
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman
|
||
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
|
||
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher
|
||
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber
|
||
|
|
||
|
* started run on 2022/07/20 at 10:52:00.145
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| Calculation Setup |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
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
|
||
|
hostname : compute
|
||
|
calculation namespace : cmmd
|
||
|
coordinate file : cmmd_XTB.xyz
|
||
|
number of atoms : 22
|
||
|
number of electrons : 46
|
||
|
charge : 0
|
||
|
spin : 0.0
|
||
|
first test random number : 0.86069933364781
|
||
|
|
||
|
ID Z sym. atoms
|
||
|
1 6 C 1-8
|
||
|
2 1 H 9-22
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| G F N 2 - x T B |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Reference 10.1021/acs.jctc.8b01176
|
||
|
* Hamiltonian:
|
||
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
|
||
|
zeta-weighting 0.500000
|
||
|
* Dispersion:
|
||
|
s8 2.700000
|
||
|
a1 0.520000
|
||
|
a2 5.000000
|
||
|
s9 5.000000
|
||
|
* Repulsion:
|
||
|
kExp 1.500000 1.000000
|
||
|
rExp 1.000000
|
||
|
* Coulomb:
|
||
|
alpha 2.000000
|
||
|
third order shell-resolved
|
||
|
anisotropic true
|
||
|
a3 3.000000
|
||
|
a5 4.000000
|
||
|
cn-shift 1.200000
|
||
|
cn-exp 4.000000
|
||
|
max-rad 5.000000
|
||
|
|
||
|
|
||
|
...................................................
|
||
|
: SETUP :
|
||
|
:.................................................:
|
||
|
: # basis functions 46 :
|
||
|
: # atomic orbitals 46 :
|
||
|
: # shells 30 :
|
||
|
: # electrons 46 :
|
||
|
: max. iterations 250 :
|
||
|
: Hamiltonian GFN2-xTB :
|
||
|
: restarted? false :
|
||
|
: GBSA solvation false :
|
||
|
: PC potential false :
|
||
|
: electronic temp. 300.0000000 K :
|
||
|
: accuracy 1.0000000 :
|
||
|
: -> integral cutoff 0.2500000E+02 :
|
||
|
: -> integral neglect 0.1000000E-07 :
|
||
|
: -> 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 -24.5891431 -0.245891E+02 0.244E+00 12.67 0.0 T
|
||
|
2 -24.6481979 -0.590548E-01 0.142E+00 12.27 1.0 T
|
||
|
3 -24.6487023 -0.504408E-03 0.750E-01 12.29 1.0 T
|
||
|
4 -24.6488520 -0.149740E-03 0.884E-02 12.26 1.0 T
|
||
|
5 -24.6488776 -0.256164E-04 0.479E-02 12.27 1.0 T
|
||
|
6 -24.6488788 -0.117435E-05 0.376E-03 12.27 5.7 T
|
||
|
7 -24.6488789 -0.395269E-07 0.117E-03 12.27 18.2 T
|
||
|
8 -24.6488789 -0.508446E-08 0.239E-04 12.27 89.1 T
|
||
|
9 -24.6488789 -0.811902E-10 0.104E-04 12.27 204.6 T
|
||
|
|
||
|
*** convergence criteria satisfied after 9 iterations ***
|
||
|
|
||
|
# Occupation Energy/Eh Energy/eV
|
||
|
-------------------------------------------------------------
|
||
|
1 2.0000 -0.6396685 -17.4063
|
||
|
... ... ... ...
|
||
|
17 2.0000 -0.4407793 -11.9942
|
||
|
18 2.0000 -0.4313687 -11.7381
|
||
|
19 2.0000 -0.4283010 -11.6547
|
||
|
20 2.0000 -0.4226305 -11.5004
|
||
|
21 2.0000 -0.4192719 -11.4090
|
||
|
22 2.0000 -0.4134400 -11.2503
|
||
|
23 2.0000 -0.4070142 -11.0754 (HOMO)
|
||
|
24 0.0440036 1.1974 (LUMO)
|
||
|
25 0.0507060 1.3798
|
||
|
26 0.0590166 1.6059
|
||
|
27 0.0994381 2.7058
|
||
|
28 0.1165792 3.1723
|
||
|
... ... ...
|
||
|
46 0.3512435 9.5578
|
||
|
-------------------------------------------------------------
|
||
|
HL-Gap 0.4510178 Eh 12.2728 eV
|
||
|
Fermi-level -0.1815053 Eh -4.9390 eV
|
||
|
|
||
|
SCC (total) 0 d, 0 h, 0 min, 0.060 sec
|
||
|
SCC setup ... 0 min, 0.000 sec ( 0.771%)
|
||
|
Dispersion ... 0 min, 0.000 sec ( 0.344%)
|
||
|
classical contributions ... 0 min, 0.001 sec ( 0.872%)
|
||
|
integral evaluation ... 0 min, 0.004 sec ( 7.461%)
|
||
|
iterations ... 0 min, 0.043 sec ( 71.631%)
|
||
|
molecular gradient ... 0 min, 0.011 sec ( 18.549%)
|
||
|
printout ... 0 min, 0.000 sec ( 0.353%)
|
||
|
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: SUMMARY ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: total energy -24.299620455075 Eh ::
|
||
|
:: gradient norm 0.024694039220 Eh/a0 ::
|
||
|
:: HOMO-LUMO gap 12.272819696447 eV ::
|
||
|
::.................................................::
|
||
|
:: SCC energy -24.648878858204 Eh ::
|
||
|
:: -> isotropic ES 0.002841971675 Eh ::
|
||
|
:: -> anisotropic ES 0.006034146754 Eh ::
|
||
|
:: -> anisotropic XC 0.013718586715 Eh ::
|
||
|
:: -> dispersion -0.016679873092 Eh ::
|
||
|
:: repulsion energy 0.349172049410 Eh ::
|
||
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
:: total charge -0.000000000000 e ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
||
|
|
||
|
Property printout bound to 'properties.out'
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| TOTAL ENERGY -24.299620455075 Eh |
|
||
|
| GRADIENT NORM 0.024694039220 Eh/α |
|
||
|
| HOMO-LUMO GAP 12.272819696447 eV |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
------------------------------------------------------------------------
|
||
|
* finished run on 2022/07/20 at 10:52:00.244
|
||
|
------------------------------------------------------------------------
|
||
|
total:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.099 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.046 sec
|
||
|
* ratio c/w: 0.470 speedup
|
||
|
SCF:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.060 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.028 sec
|
||
|
* ratio c/w: 0.463 speedup
|
||
|
|
||
|
|
||
|
------------------------- --------------------
|
||
|
FINAL SINGLE POINT ENERGY -24.299620455070
|
||
|
------------------------- --------------------
|
||
|
|
||
|
------------------------------------------------------------------------------
|
||
|
ORCA GEOMETRY RELAXATION STEP
|
||
|
------------------------------------------------------------------------------
|
||
|
|
||
|
Reading the OPT-File .... done
|
||
|
Getting information on internals .... done
|
||
|
Copying old internal coords+grads .... done
|
||
|
Making the new internal coordinates .... (new redundants).... done
|
||
|
Validating the new internal coordinates .... (new redundants).... done
|
||
|
Calculating the B-matrix .... done
|
||
|
Calculating the G,G- and P matrices .... done
|
||
|
Transforming gradient to internals .... done
|
||
|
Projecting the internal gradient .... done
|
||
|
Number of atoms .... 22
|
||
|
Number of internal coordinates .... 152
|
||
|
Current Energy .... -24.299620455 Eh
|
||
|
Current gradient norm .... 0.024694039 Eh/bohr
|
||
|
Maximum allowed component of the step .... 0.300
|
||
|
Current trust radius .... 0.300
|
||
|
Evaluating the initial hessian .... (Almloef) done
|
||
|
Projecting the Hessian .... done
|
||
|
Forming the augmented Hessian .... done
|
||
|
Diagonalizing the augmented Hessian .... done
|
||
|
Last element of RFO vector .... 0.990781900
|
||
|
Lowest eigenvalues of augmented Hessian:
|
||
|
-0.001142233 0.011370266 0.013557520 0.014083466 0.030390629
|
||
|
Length of the computed step .... 0.136727060
|
||
|
The final length of the internal step .... 0.136727060
|
||
|
Converting the step to cartesian space:
|
||
|
Initial RMS(Int)= 0.0110900290
|
||
|
Transforming coordinates:
|
||
|
Iter 0: RMS(Cart)= 0.0248153245 RMS(Int)= 0.0110635765
|
||
|
Iter 1: RMS(Cart)= 0.0003081679 RMS(Int)= 0.0001737962
|
||
|
Iter 2: RMS(Cart)= 0.0000061133 RMS(Int)= 0.0000037766
|
||
|
Iter 3: RMS(Cart)= 0.0000001601 RMS(Int)= 0.0000001022
|
||
|
Iter 4: RMS(Cart)= 0.0000000035 RMS(Int)= 0.0000000026
|
||
|
done
|
||
|
Storing new coordinates .... done
|
||
|
|
||
|
.--------------------.
|
||
|
----------------------|Geometry convergence|-------------------------
|
||
|
Item value Tolerance Converged
|
||
|
---------------------------------------------------------------------
|
||
|
RMS gradient 0.0013163020 0.0001000000 NO
|
||
|
MAX gradient 0.0047289230 0.0003000000 NO
|
||
|
RMS step 0.0110900290 0.0020000000 NO
|
||
|
MAX step 0.0273249310 0.0040000000 NO
|
||
|
........................................................
|
||
|
Max(Bonds) 0.0064 Max(Angles) 0.83
|
||
|
Max(Dihed) 1.57 Max(Improp) 0.00
|
||
|
---------------------------------------------------------------------
|
||
|
|
||
|
The optimization has not yet converged - more geometry cycles are needed
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------
|
||
|
Redundant Internal Coordinates
|
||
|
(Angstroem and degrees)
|
||
|
|
||
|
Definition Value dE/dq Step New-Value
|
||
|
----------------------------------------------------------------------------
|
||
|
1. B(C 1,C 0) 1.5181 -0.004212 0.0051 1.5232
|
||
|
2. B(C 2,C 1) 1.5256 -0.002377 0.0032 1.5287
|
||
|
3. B(C 3,C 2) 1.5363 -0.002251 0.0037 1.5399
|
||
|
4. B(C 4,C 3) 1.5224 -0.004729 0.0064 1.5288
|
||
|
5. B(C 5,C 4) 1.5179 -0.004263 0.0052 1.5231
|
||
|
6. B(C 6,C 5) 1.5256 -0.002369 0.0032 1.5288
|
||
|
7. B(C 6,C 2) 1.5387 -0.003233 0.0056 1.5443
|
||
|
8. B(C 7,C 6) 1.5359 -0.002457 0.0040 1.5399
|
||
|
9. B(C 7,C 0) 1.5226 -0.004650 0.0062 1.5288
|
||
|
10. B(H 8,C 0) 1.0960 0.002780 -0.0042 1.0918
|
||
|
11. B(H 9,C 0) 1.0939 0.002253 -0.0033 1.0906
|
||
|
12. B(H 10,C 1) 1.0974 0.002804 -0.0042 1.0932
|
||
|
13. B(H 11,C 1) 1.0938 0.002448 -0.0036 1.0902
|
||
|
14. B(H 12,C 2) 1.0959 0.002145 -0.0032 1.0927
|
||
|
15. B(H 13,C 3) 1.0976 0.003005 -0.0045 1.0931
|
||
|
16. B(H 14,C 3) 1.0939 0.002902 -0.0043 1.0896
|
||
|
17. B(H 15,C 4) 1.0943 0.002419 -0.0036 1.0907
|
||
|
18. B(H 16,C 4) 1.0960 0.002860 -0.0043 1.0917
|
||
|
19. B(H 17,C 5) 1.0974 0.002813 -0.0042 1.0932
|
||
|
20. B(H 18,C 5) 1.0938 0.002466 -0.0037 1.0902
|
||
|
21. B(H 19,C 6) 1.0959 0.002172 -0.0033 1.0927
|
||
|
22. B(H 20,C 7) 1.0974 0.002853 -0.0043 1.0931
|
||
|
23. B(H 21,C 7) 1.0943 0.003094 -0.0046 1.0897
|
||
|
24. A(C 1,C 0,H 9) 112.07 -0.000506 0.13 112.20
|
||
|
25. A(C 7,C 0,H 9) 111.96 -0.000206 0.11 112.07
|
||
|
26. A(C 1,C 0,H 8) 110.27 0.000336 -0.08 110.20
|
||
|
27. A(H 8,C 0,H 9) 107.87 0.000278 -0.02 107.85
|
||
|
28. A(C 1,C 0,C 7) 104.43 0.000718 -0.36 104.07
|
||
|
29. A(C 7,C 0,H 8) 110.24 -0.000631 0.22 110.46
|
||
|
30. A(C 0,C 1,H 11) 112.17 -0.000630 0.20 112.36
|
||
|
31. A(C 2,C 1,H 11) 113.17 0.001025 -0.40 112.77
|
||
|
32. A(C 0,C 1,H 10) 109.55 -0.000444 0.21 109.76
|
||
|
33. A(C 2,C 1,H 10) 109.57 -0.000393 0.16 109.73
|
||
|
34. A(C 0,C 1,C 2) 104.63 0.000417 -0.26 104.37
|
||
|
35. A(H 10,C 1,H 11) 107.71 -0.000015 0.10 107.81
|
||
|
36. A(C 1,C 2,H 12) 110.04 -0.000218 0.16 110.20
|
||
|
37. A(C 1,C 2,C 6) 105.36 -0.000622 0.00 105.37
|
||
|
38. A(C 3,C 2,C 6) 106.29 0.000112 -0.14 106.14
|
||
|
39. A(C 3,C 2,H 12) 109.23 -0.000646 0.28 109.51
|
||
|
40. A(C 1,C 2,C 3) 114.06 0.000770 -0.24 113.83
|
||
|
41. A(C 6,C 2,H 12) 111.79 0.000663 -0.09 111.70
|
||
|
42. A(H 13,C 3,H 14) 107.05 -0.000192 0.16 107.21
|
||
|
43. A(C 4,C 3,H 14) 111.56 -0.000743 0.01 111.57
|
||
|
44. A(C 2,C 3,H 14) 113.41 0.002108 -0.83 112.58
|
||
|
45. A(C 2,C 3,H 13) 109.00 -0.001072 0.49 109.48
|
||
|
46. A(C 2,C 3,C 4) 106.49 0.000010 -0.12 106.37
|
||
|
47. A(C 4,C 3,H 13) 109.28 -0.000189 0.34 109.63
|
||
|
48. A(C 3,C 4,H 15) 111.90 -0.000227 0.13 112.04
|
||
|
49. A(H 15,C 4,H 16) 107.84 0.000249 -0.01 107.83
|
||
|
50. A(C 5,C 4,H 16) 110.42 0.000458 -0.14 110.28
|
||
|
51. A(C 3,C 4,H 16) 110.32 -0.000586 0.18 110.51
|
||
|
52. A(C 5,C 4,H 15) 111.98 -0.000565 0.17 112.16
|
||
|
53. A(C 3,C 4,C 5) 104.38 0.000665 -0.34 104.04
|
||
|
54. A(C 4,C 5,C 6) 104.62 0.000495 -0.27 104.36
|
||
|
55. A(H 17,C 5,H 18) 107.69 -0.000018 0.11 107.80
|
||
|
56. A(C 6,C 5,H 18) 113.17 0.001006 -0.40 112.78
|
||
|
57. A(C 4,C 5,H 18) 112.19 -0.000656 0.20 112.39
|
||
|
58. A(C 6,C 5,H 17) 109.56 -0.000439 0.17 109.73
|
||
|
59. A(C 4,C 5,H 17) 109.56 -0.000426 0.20 109.75
|
||
|
60. A(C 5,C 6,C 7) 113.99 0.000698 -0.20 113.79
|
||
|
61. A(C 5,C 6,H 19) 110.08 -0.000187 0.14 110.23
|
||
|
62. A(C 2,C 6,H 19) 111.78 0.000653 -0.09 111.69
|
||
|
63. A(C 2,C 6,C 7) 106.31 0.000180 -0.16 106.15
|
||
|
64. A(C 2,C 6,C 5) 105.35 -0.000640 0.00 105.36
|
||
|
65. A(C 7,C 6,H 19) 109.26 -0.000645 0.27 109.53
|
||
|
66. A(H 20,C 7,H 21) 107.01 -0.000219 0.17 107.18
|
||
|
67. A(C 0,C 7,C 6) 106.50 -0.000023 -0.12 106.38
|
||
|
68. A(C 6,C 7,H 21) 113.40 0.002082 -0.83 112.57
|
||
|
69. A(C 0,C 7,H 21) 111.55 -0.000660 -0.01 111.55
|
||
|
70. A(C 6,C 7,H 20) 109.02 -0.001043 0.49 109.51
|
||
|
71. A(C 0,C 7,H 20) 109.30 -0.000214 0.35 109.65
|
||
|
72. D(H 10,C 1,C 0,C 7) -81.15 -0.000314 1.11 -80.05
|
||
|
73. D(H 11,C 1,C 0,C 7) 159.30 0.000404 0.71 160.01
|
||
|
74. D(C 2,C 1,C 0,C 7) 36.24 -0.000761 1.26 37.50
|
||
|
75. D(C 2,C 1,C 0,H 8) -82.18 -0.000587 1.24 -80.94
|
||
|
76. D(C 2,C 1,C 0,H 9) 157.64 -0.000833 1.23 158.87
|
||
|
77. D(H 10,C 1,C 0,H 9) 40.25 -0.000387 1.08 41.33
|
||
|
78. D(H 11,C 1,C 0,H 8) 40.88 0.000578 0.70 41.58
|
||
|
79. D(H 10,C 1,C 0,H 8) 160.43 -0.000141 1.10 161.52
|
||
|
80. D(H 11,C 1,C 0,H 9) -79.30 0.000332 0.69 -78.62
|
||
|
81. D(C 6,C 2,C 1,H 10) 85.99 0.000095 -0.54 85.45
|
||
|
82. D(C 3,C 2,C 1,H 11) -37.61 0.000625 -0.86 -38.47
|
||
|
83. D(C 3,C 2,C 1,C 0) 84.80 0.000724 -1.03 83.77
|
||
|
84. D(C 6,C 2,C 1,C 0) -31.38 0.000576 -0.73 -32.11
|
||
|
85. D(C 6,C 2,C 1,H 11) -153.79 0.000478 -0.56 -154.35
|
||
|
86. D(C 3,C 2,C 1,H 10) -157.83 0.000243 -0.84 -158.67
|
||
|
87. D(H 12,C 2,C 1,H 10) -34.68 -0.000214 -0.53 -35.20
|
||
|
88. D(H 12,C 2,C 1,H 11) 85.54 0.000169 -0.54 85.00
|
||
|
89. D(H 12,C 2,C 1,C 0) -152.05 0.000268 -0.71 -152.76
|
||
|
90. D(H 14,C 3,C 2,C 6) 131.04 -0.000437 0.29 131.32
|
||
|
91. D(H 14,C 3,C 2,C 1) 15.39 -0.000164 0.50 15.90
|
||
|
92. D(H 13,C 3,C 2,H 12) 10.95 0.000426 0.26 11.20
|
||
|
93. D(H 13,C 3,C 2,C 6) -109.82 -0.000077 0.29 -109.53
|
||
|
94. D(H 13,C 3,C 2,C 1) 134.54 0.000196 0.51 135.04
|
||
|
95. D(C 4,C 3,C 2,C 6) 7.96 -0.000846 0.89 8.85
|
||
|
96. D(C 4,C 3,C 2,H 12) 128.73 -0.000344 0.85 129.57
|
||
|
97. D(H 14,C 3,C 2,H 12) -108.20 0.000066 0.25 -107.95
|
||
|
98. D(C 4,C 3,C 2,C 1) -107.68 -0.000573 1.10 -106.58
|
||
|
99. D(C 5,C 4,C 3,C 2) -27.36 0.000988 -1.30 -28.66
|
||
|
100. D(C 5,C 4,C 3,H 13) 90.24 -0.000367 -0.61 89.62
|
||
|
101. D(C 5,C 4,C 3,H 14) -151.59 -0.001177 -0.19 -151.78
|
||
|
102. D(H 16,C 4,C 3,H 14) -32.96 -0.000555 -0.46 -33.42
|
||
|
103. D(H 16,C 4,C 3,H 13) -151.14 0.000254 -0.88 -152.02
|
||
|
104. D(H 16,C 4,C 3,C 2) 91.26 0.001610 -1.57 89.70
|
||
|
105. D(H 15,C 4,C 3,H 14) 87.11 -0.000788 -0.26 86.85
|
||
|
106. D(H 15,C 4,C 3,H 13) -31.07 0.000022 -0.68 -31.75
|
||
|
107. D(H 15,C 4,C 3,C 2) -148.66 0.001377 -1.37 -150.03
|
||
|
108. D(H 18,C 5,C 4,H 16) 40.92 0.000569 0.70 41.63
|
||
|
109. D(H 18,C 5,C 4,H 15) -79.27 0.000316 0.70 -78.57
|
||
|
110. D(H 18,C 5,C 4,C 3) 159.48 0.000481 0.65 160.14
|
||
|
111. D(H 17,C 5,C 4,H 16) 160.47 -0.000159 1.10 161.57
|
||
|
112. D(H 17,C 5,C 4,H 15) 40.28 -0.000412 1.10 41.38
|
||
|
113. D(H 17,C 5,C 4,C 3) -80.97 -0.000247 1.05 -79.92
|
||
|
114. D(C 6,C 5,C 4,C 3) 36.41 -0.000697 1.20 37.62
|
||
|
115. D(C 6,C 5,C 4,H 16) -82.15 -0.000609 1.25 -80.90
|
||
|
116. D(C 6,C 5,C 4,H 15) 157.66 -0.000862 1.25 158.91
|
||
|
117. D(H 19,C 6,C 5,H 17) -34.74 -0.000187 -0.52 -35.26
|
||
|
118. D(H 19,C 6,C 5,C 4) -152.11 0.000254 -0.69 -152.80
|
||
|
119. D(C 7,C 6,C 5,H 18) -37.71 0.000630 -0.84 -38.55
|
||
|
120. D(C 7,C 6,C 5,C 4) 84.72 0.000738 -1.01 83.71
|
||
|
121. D(C 2,C 6,C 5,H 18) -153.88 0.000449 -0.55 -154.42
|
||
|
122. D(C 2,C 6,C 5,H 17) 85.93 0.000116 -0.55 85.39
|
||
|
123. D(C 2,C 6,C 5,C 4) -31.44 0.000557 -0.71 -32.16
|
||
|
124. D(H 19,C 6,C 2,H 12) 14.84 0.000150 -0.17 14.68
|
||
|
125. D(H 19,C 6,C 2,C 3) 133.94 -0.000194 0.03 133.97
|
||
|
126. D(H 19,C 6,C 2,C 1) -104.67 0.000435 -0.31 -104.98
|
||
|
127. D(C 7,C 6,C 2,H 12) 133.99 -0.000157 0.01 134.00
|
||
|
128. D(C 7,C 6,C 2,C 3) -106.91 -0.000500 0.21 -106.70
|
||
|
129. D(C 7,C 6,C 5,H 17) -157.90 0.000297 -0.84 -158.74
|
||
|
130. D(C 7,C 6,C 2,C 1) 14.47 0.000129 -0.13 14.34
|
||
|
131. D(C 5,C 6,C 2,H 12) -104.71 0.000414 -0.30 -105.00
|
||
|
132. D(C 5,C 6,C 2,C 3) 14.39 0.000070 -0.10 14.29
|
||
|
133. D(H 19,C 6,C 5,H 18) 85.45 0.000146 -0.52 84.93
|
||
|
134. D(C 5,C 6,C 2,C 1) 135.78 0.000700 -0.44 135.34
|
||
|
135. D(H 21,C 7,C 6,H 19) -108.38 0.000075 0.28 -108.09
|
||
|
136. D(H 21,C 7,C 6,C 5) 15.24 -0.000164 0.54 15.77
|
||
|
137. D(H 20,C 7,C 6,H 19) 10.73 0.000405 0.31 11.04
|
||
|
138. D(H 20,C 7,C 6,C 5) 134.34 0.000166 0.56 134.90
|
||
|
139. D(H 20,C 7,C 6,C 2) -110.05 -0.000124 0.36 -109.70
|
||
|
140. D(C 0,C 7,C 6,C 5) -107.83 -0.000638 1.16 -106.68
|
||
|
141. D(C 0,C 7,C 6,C 2) 7.77 -0.000929 0.95 8.73
|
||
|
142. D(H 21,C 7,C 0,H 9) 87.17 -0.000831 -0.25 86.92
|
||
|
143. D(H 21,C 7,C 0,H 8) -32.91 -0.000617 -0.44 -33.35
|
||
|
144. D(H 21,C 7,C 0,C 1) -151.36 -0.001102 -0.25 -151.61
|
||
|
145. D(C 0,C 7,C 6,H 19) 128.56 -0.000399 0.90 129.46
|
||
|
146. D(H 20,C 7,C 0,H 9) -30.98 -0.000023 -0.67 -31.65
|
||
|
147. D(H 20,C 7,C 0,H 8) -151.06 0.000191 -0.86 -151.92
|
||
|
148. D(H 20,C 7,C 0,C 1) 90.50 -0.000294 -0.68 89.82
|
||
|
149. D(H 21,C 7,C 6,C 2) 130.84 -0.000455 0.33 131.18
|
||
|
150. D(C 6,C 7,C 0,H 9) -148.62 0.001332 -1.36 -149.98
|
||
|
151. D(C 6,C 7,C 0,H 8) 91.30 0.001545 -1.56 89.74
|
||
|
152. D(C 6,C 7,C 0,C 1) -27.14 0.001060 -1.37 -28.51
|
||
|
----------------------------------------------------------------------------
|
||
|
|
||
|
*************************************************************
|
||
|
* GEOMETRY OPTIMIZATION CYCLE 2 *
|
||
|
*************************************************************
|
||
|
---------------------------------
|
||
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
---------------------------------
|
||
|
C -1.709132 0.115048 0.826880
|
||
|
C -1.487578 -1.020249 -0.164171
|
||
|
C -0.087098 -0.768140 -0.722859
|
||
|
C 1.044630 -1.326248 0.159829
|
||
|
C 1.702747 -0.120052 0.829946
|
||
|
C 1.483786 1.017132 -0.159357
|
||
|
C 0.084088 0.766620 -0.720867
|
||
|
C -1.048130 1.322791 0.162264
|
||
|
H -1.220711 -0.112775 1.776421
|
||
|
H -2.767293 0.286107 1.027865
|
||
|
H -2.223486 -0.956290 -0.969999
|
||
|
H -1.586266 -2.001512 0.300410
|
||
|
H -0.002435 -1.182897 -1.730211
|
||
|
H 1.776008 -1.841904 -0.467851
|
||
|
H 0.685755 -2.046335 0.894657
|
||
|
H 2.760757 -0.291127 1.032519
|
||
|
H 1.212674 0.104640 1.779268
|
||
|
H 2.221057 0.953970 -0.964009
|
||
|
H 1.582348 1.997725 0.306717
|
||
|
H 0.000571 1.183628 -1.727369
|
||
|
H -1.777706 1.842783 -0.463950
|
||
|
H -0.689056 2.039136 0.900706
|
||
|
|
||
|
----------------------------
|
||
|
CARTESIAN COORDINATES (A.U.)
|
||
|
----------------------------
|
||
|
NO LB ZA FRAG MASS X Y Z
|
||
|
0 C 6.0000 0 12.011 -3.229791 0.217410 1.562576
|
||
|
1 C 6.0000 0 12.011 -2.811115 -1.927992 -0.310239
|
||
|
2 C 6.0000 0 12.011 -0.164591 -1.451573 -1.366006
|
||
|
3 C 6.0000 0 12.011 1.974064 -2.506245 0.302033
|
||
|
4 C 6.0000 0 12.011 3.217725 -0.226865 1.568371
|
||
|
5 C 6.0000 0 12.011 2.803949 1.922100 -0.301140
|
||
|
6 C 6.0000 0 12.011 0.158904 1.448701 -1.362241
|
||
|
7 C 6.0000 0 12.011 -1.980678 2.499712 0.306635
|
||
|
8 H 1.0000 0 1.008 -2.306809 -0.213114 3.356950
|
||
|
9 H 1.0000 0 1.008 -5.229427 0.540663 1.942384
|
||
|
10 H 1.0000 0 1.008 -4.201780 -1.807126 -1.833033
|
||
|
11 H 1.0000 0 1.008 -2.997608 -3.782310 0.567693
|
||
|
12 H 1.0000 0 1.008 -0.004601 -2.235351 -3.269625
|
||
|
13 H 1.0000 0 1.008 3.356169 -3.480694 -0.884111
|
||
|
14 H 1.0000 0 1.008 1.295890 -3.867012 1.690657
|
||
|
15 H 1.0000 0 1.008 5.217076 -0.550150 1.951178
|
||
|
16 H 1.0000 0 1.008 2.291621 0.197740 3.362330
|
||
|
17 H 1.0000 0 1.008 4.197189 1.802742 -1.821713
|
||
|
18 H 1.0000 0 1.008 2.990205 3.775153 0.579611
|
||
|
19 H 1.0000 0 1.008 0.001079 2.236732 -3.264255
|
||
|
20 H 1.0000 0 1.008 -3.359378 3.482355 -0.876738
|
||
|
21 H 1.0000 0 1.008 -1.302127 3.853408 1.702087
|
||
|
|
||
|
-----------------------------------------------------------
|
||
|
| ===================== |
|
||
|
| x T B |
|
||
|
| ===================== |
|
||
|
| S. Grimme |
|
||
|
| Mulliken Center for Theoretical Chemistry |
|
||
|
| University of Bonn |
|
||
|
| Aditya W. Sakti |
|
||
|
| Departemen Kimia |
|
||
|
| Universitas Pertamina |
|
||
|
-----------------------------------------------------------
|
||
|
|
||
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
|
||
|
|
||
|
xtb is free software: you can redistribute it and/or modify it under
|
||
|
the terms of the GNU Lesser General Public License as published by
|
||
|
the Free Software Foundation, either version 3 of the License, or
|
||
|
(at your option) any later version.
|
||
|
|
||
|
xtb is distributed in the hope that it will be useful,
|
||
|
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||
|
GNU Lesser General Public License for more details.
|
||
|
|
||
|
Cite this work as:
|
||
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
|
||
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
|
||
|
e01493. DOI: 10.1002/wcms.1493
|
||
|
|
||
|
for GFN2-xTB:
|
||
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
|
||
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
|
||
|
for GFN1-xTB:
|
||
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
|
||
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
|
||
|
for GFN0-xTB:
|
||
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
|
||
|
DOI: 10.26434/chemrxiv.8326202.v1
|
||
|
for GFN-FF:
|
||
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
|
||
|
DOI: 10.1002/anie.202004239
|
||
|
|
||
|
for ALPB and GBSA implicit solvation:
|
||
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
|
||
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
|
||
|
|
||
|
for DFT-D4:
|
||
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
|
||
|
147, 034112. DOI: 10.1063/1.4993215
|
||
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
|
||
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
|
||
|
DOI: 10.1063/1.5090222
|
||
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
|
||
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
|
||
|
|
||
|
for sTDA-xTB:
|
||
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
|
||
|
DOI: 10.1063/1.4959605
|
||
|
|
||
|
in the mass-spec context:
|
||
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
|
||
|
DOI: 10.1039/c7sc00601b
|
||
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
|
||
|
DOI: 10.1021/acsomega.9b02011
|
||
|
|
||
|
for metadynamics refer to:
|
||
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
|
||
|
DOI: 10.1021/acs.jctc.9b00143
|
||
|
|
||
|
for SPH calculations refer to:
|
||
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
|
||
|
DOI: 10.1021/acs.jctc.0c01306
|
||
|
|
||
|
with help from (in alphabetical order)
|
||
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
|
||
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman
|
||
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
|
||
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher
|
||
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber
|
||
|
|
||
|
* started run on 2022/07/20 at 10:52:00.372
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| Calculation Setup |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
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
|
||
|
hostname : compute
|
||
|
calculation namespace : cmmd
|
||
|
coordinate file : cmmd_XTB.xyz
|
||
|
number of atoms : 22
|
||
|
number of electrons : 46
|
||
|
charge : 0
|
||
|
spin : 0.0
|
||
|
first test random number : 0.20986082358594
|
||
|
|
||
|
ID Z sym. atoms
|
||
|
1 6 C 1-8
|
||
|
2 1 H 9-22
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| G F N 2 - x T B |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Reference 10.1021/acs.jctc.8b01176
|
||
|
* Hamiltonian:
|
||
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
|
||
|
zeta-weighting 0.500000
|
||
|
* Dispersion:
|
||
|
s8 2.700000
|
||
|
a1 0.520000
|
||
|
a2 5.000000
|
||
|
s9 5.000000
|
||
|
* Repulsion:
|
||
|
kExp 1.500000 1.000000
|
||
|
rExp 1.000000
|
||
|
* Coulomb:
|
||
|
alpha 2.000000
|
||
|
third order shell-resolved
|
||
|
anisotropic true
|
||
|
a3 3.000000
|
||
|
a5 4.000000
|
||
|
cn-shift 1.200000
|
||
|
cn-exp 4.000000
|
||
|
max-rad 5.000000
|
||
|
|
||
|
q/qsh data taken from xtbrestart
|
||
|
CAMM data taken from xtbrestart
|
||
|
|
||
|
...................................................
|
||
|
: SETUP :
|
||
|
:.................................................:
|
||
|
: # basis functions 46 :
|
||
|
: # atomic orbitals 46 :
|
||
|
: # shells 30 :
|
||
|
: # electrons 46 :
|
||
|
: max. iterations 250 :
|
||
|
: Hamiltonian GFN2-xTB :
|
||
|
: restarted? true :
|
||
|
: GBSA solvation false :
|
||
|
: PC potential false :
|
||
|
: electronic temp. 300.0000000 K :
|
||
|
: accuracy 1.0000000 :
|
||
|
: -> integral cutoff 0.2500000E+02 :
|
||
|
: -> integral neglect 0.1000000E-07 :
|
||
|
: -> 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 -24.6527507 -0.246528E+02 0.775E-02 12.20 0.0 T
|
||
|
2 -24.6527568 -0.608020E-05 0.474E-02 12.20 1.0 T
|
||
|
3 -24.6527568 -0.265647E-07 0.598E-03 12.20 3.6 T
|
||
|
4 -24.6527570 -0.153665E-06 0.151E-03 12.20 14.1 T
|
||
|
5 -24.6527570 -0.157229E-07 0.644E-04 12.20 33.1 T
|
||
|
6 -24.6527570 -0.560210E-09 0.142E-04 12.20 149.7 T
|
||
|
|
||
|
*** convergence criteria satisfied after 6 iterations ***
|
||
|
|
||
|
# Occupation Energy/Eh Energy/eV
|
||
|
-------------------------------------------------------------
|
||
|
1 2.0000 -0.6386117 -17.3775
|
||
|
... ... ... ...
|
||
|
17 2.0000 -0.4407249 -11.9927
|
||
|
18 2.0000 -0.4305164 -11.7149
|
||
|
19 2.0000 -0.4277443 -11.6395
|
||
|
20 2.0000 -0.4225463 -11.4981
|
||
|
21 2.0000 -0.4193982 -11.4124
|
||
|
22 2.0000 -0.4142442 -11.2722
|
||
|
23 2.0000 -0.4076062 -11.0915 (HOMO)
|
||
|
24 0.0408781 1.1124 (LUMO)
|
||
|
25 0.0515140 1.4018
|
||
|
26 0.0596550 1.6233
|
||
|
27 0.1027448 2.7958
|
||
|
28 0.1145912 3.1182
|
||
|
... ... ...
|
||
|
46 0.3552409 9.6666
|
||
|
-------------------------------------------------------------
|
||
|
HL-Gap 0.4484843 Eh 12.2039 eV
|
||
|
Fermi-level -0.1833640 Eh -4.9896 eV
|
||
|
|
||
|
SCC (total) 0 d, 0 h, 0 min, 0.042 sec
|
||
|
SCC setup ... 0 min, 0.000 sec ( 0.499%)
|
||
|
Dispersion ... 0 min, 0.000 sec ( 0.646%)
|
||
|
classical contributions ... 0 min, 0.000 sec ( 0.190%)
|
||
|
integral evaluation ... 0 min, 0.004 sec ( 9.702%)
|
||
|
iterations ... 0 min, 0.026 sec ( 61.720%)
|
||
|
molecular gradient ... 0 min, 0.011 sec ( 26.715%)
|
||
|
printout ... 0 min, 0.000 sec ( 0.495%)
|
||
|
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: SUMMARY ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: total energy -24.300403307077 Eh ::
|
||
|
:: gradient norm 0.007620048049 Eh/a0 ::
|
||
|
:: HOMO-LUMO gap 12.203879484636 eV ::
|
||
|
::.................................................::
|
||
|
:: SCC energy -24.652756983039 Eh ::
|
||
|
:: -> isotropic ES 0.002965517129 Eh ::
|
||
|
:: -> anisotropic ES 0.006010574820 Eh ::
|
||
|
:: -> anisotropic XC 0.013567490970 Eh ::
|
||
|
:: -> dispersion -0.016690314510 Eh ::
|
||
|
:: repulsion energy 0.352267573070 Eh ::
|
||
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
:: total charge 0.000000000000 e ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
||
|
|
||
|
Property printout bound to 'properties.out'
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| TOTAL ENERGY -24.300403307077 Eh |
|
||
|
| GRADIENT NORM 0.007620048049 Eh/α |
|
||
|
| HOMO-LUMO GAP 12.203879484636 eV |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
------------------------------------------------------------------------
|
||
|
* finished run on 2022/07/20 at 10:52:00.430
|
||
|
------------------------------------------------------------------------
|
||
|
total:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.058 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.040 sec
|
||
|
* ratio c/w: 0.688 speedup
|
||
|
SCF:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.042 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.024 sec
|
||
|
* ratio c/w: 0.569 speedup
|
||
|
|
||
|
|
||
|
------------------------- --------------------
|
||
|
FINAL SINGLE POINT ENERGY -24.300403307080
|
||
|
------------------------- --------------------
|
||
|
|
||
|
------------------------------------------------------------------------------
|
||
|
ORCA GEOMETRY RELAXATION STEP
|
||
|
------------------------------------------------------------------------------
|
||
|
|
||
|
Reading the OPT-File .... done
|
||
|
Getting information on internals .... done
|
||
|
Copying old internal coords+grads .... done
|
||
|
Making the new internal coordinates .... (new redundants).... done
|
||
|
Validating the new internal coordinates .... (new redundants).... done
|
||
|
Calculating the B-matrix .... done
|
||
|
Calculating the G,G- and P matrices .... done
|
||
|
Transforming gradient to internals .... done
|
||
|
Projecting the internal gradient .... done
|
||
|
Number of atoms .... 22
|
||
|
Number of internal coordinates .... 152
|
||
|
Current Energy .... -24.300403307 Eh
|
||
|
Current gradient norm .... 0.007620048 Eh/bohr
|
||
|
Maximum allowed component of the step .... 0.300
|
||
|
Current trust radius .... 0.300
|
||
|
Updating the Hessian (BFGS) .... done
|
||
|
Forming the augmented Hessian .... done
|
||
|
Diagonalizing the augmented Hessian .... done
|
||
|
Last element of RFO vector .... 0.988765180
|
||
|
Lowest eigenvalues of augmented Hessian:
|
||
|
-0.000382973 0.010409959 0.012119171 0.013558327 0.030389913
|
||
|
Length of the computed step .... 0.151175580
|
||
|
The final length of the internal step .... 0.151175580
|
||
|
Converting the step to cartesian space:
|
||
|
Initial RMS(Int)= 0.0122619587
|
||
|
Transforming coordinates:
|
||
|
Iter 0: RMS(Cart)= 0.0267503367 RMS(Int)= 0.0122383855
|
||
|
Iter 1: RMS(Cart)= 0.0003278653 RMS(Int)= 0.0001820873
|
||
|
Iter 2: RMS(Cart)= 0.0000074846 RMS(Int)= 0.0000044648
|
||
|
Iter 3: RMS(Cart)= 0.0000002006 RMS(Int)= 0.0000001225
|
||
|
Iter 4: RMS(Cart)= 0.0000000051 RMS(Int)= 0.0000000036
|
||
|
done
|
||
|
Storing new coordinates .... done
|
||
|
|
||
|
.--------------------.
|
||
|
----------------------|Geometry convergence|-------------------------
|
||
|
Item value Tolerance Converged
|
||
|
---------------------------------------------------------------------
|
||
|
Energy change -0.0007828520 0.0000050000 NO
|
||
|
RMS gradient 0.0003829944 0.0001000000 NO
|
||
|
MAX gradient 0.0011360352 0.0003000000 NO
|
||
|
RMS step 0.0122619587 0.0020000000 NO
|
||
|
MAX step 0.0298810756 0.0040000000 NO
|
||
|
........................................................
|
||
|
Max(Bonds) 0.0027 Max(Angles) 0.78
|
||
|
Max(Dihed) 1.71 Max(Improp) 0.00
|
||
|
---------------------------------------------------------------------
|
||
|
|
||
|
The optimization has not yet converged - more geometry cycles are needed
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------
|
||
|
Redundant Internal Coordinates
|
||
|
(Angstroem and degrees)
|
||
|
|
||
|
Definition Value dE/dq Step New-Value
|
||
|
----------------------------------------------------------------------------
|
||
|
1. B(C 1,C 0) 1.5232 -0.000988 0.0022 1.5254
|
||
|
2. B(C 2,C 1) 1.5287 -0.000415 0.0011 1.5299
|
||
|
3. B(C 3,C 2) 1.5399 -0.000325 0.0016 1.5415
|
||
|
4. B(C 4,C 3) 1.5288 -0.000790 0.0022 1.5310
|
||
|
5. B(C 5,C 4) 1.5231 -0.001027 0.0023 1.5254
|
||
|
6. B(C 6,C 5) 1.5288 -0.000388 0.0011 1.5299
|
||
|
7. B(C 6,C 2) 1.5443 -0.000502 0.0027 1.5470
|
||
|
8. B(C 7,C 6) 1.5399 -0.000353 0.0017 1.5415
|
||
|
9. B(C 7,C 0) 1.5288 -0.000773 0.0022 1.5310
|
||
|
10. B(H 8,C 0) 1.0918 0.000725 -0.0022 1.0896
|
||
|
11. B(H 9,C 0) 1.0906 0.000354 -0.0012 1.0894
|
||
|
12. B(H 10,C 1) 1.0932 0.000619 -0.0019 1.0912
|
||
|
13. B(H 11,C 1) 1.0902 0.000273 -0.0011 1.0891
|
||
|
14. B(H 12,C 2) 1.0927 0.000454 -0.0014 1.0912
|
||
|
15. B(H 13,C 3) 1.0931 0.000828 -0.0025 1.0906
|
||
|
16. B(H 14,C 3) 1.0896 0.000184 -0.0009 1.0887
|
||
|
17. B(H 15,C 4) 1.0907 0.000400 -0.0013 1.0894
|
||
|
18. B(H 16,C 4) 1.0917 0.000699 -0.0021 1.0896
|
||
|
19. B(H 17,C 5) 1.0932 0.000621 -0.0020 1.0912
|
||
|
20. B(H 18,C 5) 1.0902 0.000284 -0.0011 1.0891
|
||
|
21. B(H 19,C 6) 1.0927 0.000455 -0.0014 1.0912
|
||
|
22. B(H 20,C 7) 1.0931 0.000826 -0.0024 1.0906
|
||
|
23. B(H 21,C 7) 1.0897 0.000201 -0.0010 1.0887
|
||
|
24. A(C 1,C 0,H 9) 112.21 -0.000276 0.13 112.34
|
||
|
25. A(C 7,C 0,H 9) 112.07 -0.000017 0.06 112.13
|
||
|
26. A(C 1,C 0,H 8) 110.20 0.000294 -0.12 110.08
|
||
|
27. A(H 8,C 0,H 9) 107.85 -0.000052 0.14 107.98
|
||
|
28. A(C 1,C 0,C 7) 104.07 0.000284 -0.37 103.70
|
||
|
29. A(C 7,C 0,H 8) 110.46 -0.000223 0.15 110.60
|
||
|
30. A(C 0,C 1,H 11) 112.36 -0.000365 0.22 112.58
|
||
|
31. A(C 2,C 1,H 11) 112.78 0.000565 -0.36 112.41
|
||
|
32. A(C 0,C 1,H 10) 109.76 -0.000079 0.09 109.85
|
||
|
33. A(C 2,C 1,H 10) 109.73 -0.000114 0.07 109.81
|
||
|
34. A(C 0,C 1,C 2) 104.37 0.000174 -0.25 104.11
|
||
|
35. A(H 10,C 1,H 11) 107.81 -0.000180 0.23 108.04
|
||
|
36. A(C 1,C 2,H 12) 110.20 -0.000158 0.18 110.38
|
||
|
37. A(C 1,C 2,C 6) 105.37 -0.000159 -0.07 105.29
|
||
|
38. A(C 3,C 2,C 6) 106.14 0.000068 -0.14 106.00
|
||
|
39. A(C 3,C 2,H 12) 109.51 -0.000318 0.28 109.79
|
||
|
40. A(C 1,C 2,C 3) 113.83 0.000292 -0.21 113.62
|
||
|
41. A(C 6,C 2,H 12) 111.71 0.000309 -0.08 111.63
|
||
|
42. A(H 13,C 3,H 14) 107.21 -0.000330 0.33 107.54
|
||
|
43. A(C 4,C 3,H 14) 111.57 -0.000364 0.02 111.59
|
||
|
44. A(C 2,C 3,H 14) 112.58 0.001136 -0.78 111.81
|
||
|
45. A(C 2,C 3,H 13) 109.48 -0.000487 0.40 109.88
|
||
|
46. A(C 2,C 3,C 4) 106.36 -0.000071 -0.12 106.24
|
||
|
47. A(C 4,C 3,H 13) 109.63 0.000101 0.18 109.80
|
||
|
48. A(C 3,C 4,H 15) 112.04 -0.000024 0.09 112.13
|
||
|
49. A(H 15,C 4,H 16) 107.83 -0.000071 0.15 107.98
|
||
|
50. A(C 5,C 4,H 16) 110.28 0.000361 -0.18 110.10
|
||
|
51. A(C 3,C 4,H 16) 110.51 -0.000205 0.11 110.62
|
||
|
52. A(C 5,C 4,H 15) 112.16 -0.000318 0.17 112.33
|
||
|
53. A(C 3,C 4,C 5) 104.03 0.000268 -0.35 103.68
|
||
|
54. A(C 4,C 5,C 6) 104.35 0.000186 -0.25 104.10
|
||
|
55. A(H 17,C 5,H 18) 107.80 -0.000189 0.24 108.04
|
||
|
56. A(C 6,C 5,H 18) 112.78 0.000564 -0.37 112.41
|
||
|
57. A(C 4,C 5,H 18) 112.39 -0.000363 0.22 112.60
|
||
|
58. A(C 6,C 5,H 17) 109.73 -0.000125 0.08 109.81
|
||
|
59. A(C 4,C 5,H 17) 109.76 -0.000071 0.08 109.84
|
||
|
60. A(C 5,C 6,C 7) 113.79 0.000268 -0.18 113.61
|
||
|
61. A(C 5,C 6,H 19) 110.23 -0.000147 0.17 110.40
|
||
|
62. A(C 2,C 6,H 19) 111.69 0.000299 -0.07 111.62
|
||
|
63. A(C 2,C 6,C 7) 106.15 0.000090 -0.14 106.01
|
||
|
64. A(C 2,C 6,C 5) 105.36 -0.000166 -0.07 105.29
|
||
|
65. A(C 7,C 6,H 19) 109.53 -0.000310 0.27 109.79
|
||
|
66. A(H 20,C 7,H 21) 107.18 -0.000349 0.34 107.52
|
||
|
67. A(C 0,C 7,C 6) 106.37 -0.000086 -0.12 106.25
|
||
|
68. A(C 6,C 7,H 21) 112.57 0.001130 -0.78 111.79
|
||
|
69. A(C 0,C 7,H 21) 111.54 -0.000339 0.02 111.57
|
||
|
70. A(C 6,C 7,H 20) 109.51 -0.000459 0.39 109.90
|
||
|
71. A(C 0,C 7,H 20) 109.65 0.000089 0.17 109.82
|
||
|
72. D(H 10,C 1,C 0,C 7) -80.05 -0.000260 1.34 -78.71
|
||
|
73. D(H 11,C 1,C 0,C 7) 160.01 0.000259 0.85 160.85
|
||
|
74. D(C 2,C 1,C 0,C 7) 37.49 -0.000337 1.33 38.83
|
||
|
75. D(C 2,C 1,C 0,H 8) -80.94 -0.000375 1.42 -79.51
|
||
|
76. D(C 2,C 1,C 0,H 9) 158.87 -0.000328 1.25 160.12
|
||
|
77. D(H 10,C 1,C 0,H 9) 41.33 -0.000251 1.25 42.58
|
||
|
78. D(H 11,C 1,C 0,H 8) 41.58 0.000221 0.94 42.51
|
||
|
79. D(H 10,C 1,C 0,H 8) 161.52 -0.000298 1.43 162.95
|
||
|
80. D(H 11,C 1,C 0,H 9) -78.62 0.000268 0.76 -77.86
|
||
|
81. D(C 6,C 2,C 1,H 10) 85.45 0.000179 -0.76 84.69
|
||
|
82. D(C 3,C 2,C 1,H 11) -38.47 0.000379 -0.98 -39.45
|
||
|
83. D(C 3,C 2,C 1,C 0) 83.77 0.000367 -1.08 82.69
|
||
|
84. D(C 6,C 2,C 1,C 0) -32.11 0.000232 -0.76 -32.88
|
||
|
85. D(C 6,C 2,C 1,H 11) -154.35 0.000243 -0.66 -155.01
|
||
|
86. D(C 3,C 2,C 1,H 10) -158.67 0.000315 -1.08 -159.75
|
||
|
87. D(H 12,C 2,C 1,H 10) -35.20 -0.000011 -0.72 -35.93
|
||
|
88. D(H 12,C 2,C 1,H 11) 85.00 0.000053 -0.62 84.38
|
||
|
89. D(H 12,C 2,C 1,C 0) -152.76 0.000042 -0.73 -153.49
|
||
|
90. D(H 14,C 3,C 2,C 6) 131.33 -0.000156 0.38 131.71
|
||
|
91. D(H 14,C 3,C 2,C 1) 15.90 -0.000161 0.67 16.57
|
||
|
92. D(H 13,C 3,C 2,H 12) 11.20 0.000060 0.55 11.75
|
||
|
93. D(H 13,C 3,C 2,C 6) -109.53 -0.000175 0.57 -108.96
|
||
|
94. D(H 13,C 3,C 2,C 1) 135.05 -0.000180 0.85 135.90
|
||
|
95. D(C 4,C 3,C 2,C 6) 8.84 -0.000351 0.92 9.76
|
||
|
96. D(C 4,C 3,C 2,H 12) 129.57 -0.000116 0.90 130.48
|
||
|
97. D(H 14,C 3,C 2,H 12) -107.95 0.000079 0.36 -107.58
|
||
|
98. D(C 4,C 3,C 2,C 1) -106.58 -0.000356 1.21 -105.38
|
||
|
99. D(C 5,C 4,C 3,C 2) -28.66 0.000421 -1.36 -30.01
|
||
|
100. D(C 5,C 4,C 3,H 13) 89.62 -0.000143 -0.86 88.76
|
||
|
101. D(C 5,C 4,C 3,H 14) -151.78 -0.000715 -0.33 -152.11
|
||
|
102. D(H 16,C 4,C 3,H 14) -33.42 -0.000240 -0.68 -34.11
|
||
|
103. D(H 16,C 4,C 3,H 13) -152.02 0.000331 -1.22 -153.24
|
||
|
104. D(H 16,C 4,C 3,C 2) 89.70 0.000895 -1.71 87.99
|
||
|
105. D(H 15,C 4,C 3,H 14) 86.85 -0.000487 -0.36 86.49
|
||
|
106. D(H 15,C 4,C 3,H 13) -31.75 0.000085 -0.90 -32.65
|
||
|
107. D(H 15,C 4,C 3,C 2) -150.03 0.000648 -1.39 -151.42
|
||
|
108. D(H 18,C 5,C 4,H 16) 41.63 0.000209 0.94 42.57
|
||
|
109. D(H 18,C 5,C 4,H 15) -78.57 0.000262 0.77 -77.81
|
||
|
110. D(H 18,C 5,C 4,C 3) 160.14 0.000294 0.79 160.92
|
||
|
111. D(H 17,C 5,C 4,H 16) 161.57 -0.000315 1.44 163.01
|
||
|
112. D(H 17,C 5,C 4,H 15) 41.38 -0.000262 1.26 42.64
|
||
|
113. D(H 17,C 5,C 4,C 3) -79.92 -0.000231 1.28 -78.63
|
||
|
114. D(C 6,C 5,C 4,C 3) 37.61 -0.000310 1.28 38.89
|
||
|
115. D(C 6,C 5,C 4,H 16) -80.90 -0.000395 1.43 -79.46
|
||
|
116. D(C 6,C 5,C 4,H 15) 158.91 -0.000342 1.26 160.16
|
||
|
117. D(H 19,C 6,C 5,H 17) -35.26 -0.000001 -0.71 -35.97
|
||
|
118. D(H 19,C 6,C 5,C 4) -152.80 0.000041 -0.71 -153.51
|
||
|
119. D(C 7,C 6,C 5,H 18) -38.55 0.000368 -0.95 -39.50
|
||
|
120. D(C 7,C 6,C 5,C 4) 83.71 0.000366 -1.06 82.65
|
||
|
121. D(C 2,C 6,C 5,H 18) -154.42 0.000224 -0.63 -155.06
|
||
|
122. D(C 2,C 6,C 5,H 17) 85.39 0.000179 -0.75 84.64
|
||
|
123. D(C 2,C 6,C 5,C 4) -32.16 0.000221 -0.75 -32.90
|
||
|
124. D(H 19,C 6,C 2,H 12) 14.68 0.000078 -0.19 14.48
|
||
|
125. D(H 19,C 6,C 2,C 3) 133.97 -0.000092 0.02 133.99
|
||
|
126. D(H 19,C 6,C 2,C 1) -104.98 0.000198 -0.33 -105.31
|
||
|
127. D(C 7,C 6,C 2,H 12) 134.00 -0.000075 0.00 134.00
|
||
|
128. D(C 7,C 6,C 2,C 3) -106.70 -0.000245 0.22 -106.49
|
||
|
129. D(C 7,C 6,C 5,H 17) -158.74 0.000323 -1.06 -159.81
|
||
|
130. D(C 7,C 6,C 2,C 1) 14.34 0.000046 -0.13 14.21
|
||
|
131. D(C 5,C 6,C 2,H 12) -105.00 0.000195 -0.32 -105.32
|
||
|
132. D(C 5,C 6,C 2,C 3) 14.29 0.000024 -0.10 14.19
|
||
|
133. D(H 19,C 6,C 5,H 18) 84.93 0.000044 -0.60 84.33
|
||
|
134. D(C 5,C 6,C 2,C 1) 135.34 0.000315 -0.45 134.89
|
||
|
135. D(H 21,C 7,C 6,H 19) -108.09 0.000069 0.42 -107.67
|
||
|
136. D(H 21,C 7,C 6,C 5) 15.78 -0.000169 0.71 16.49
|
||
|
137. D(H 20,C 7,C 6,H 19) 11.04 0.000041 0.62 11.65
|
||
|
138. D(H 20,C 7,C 6,C 5) 134.90 -0.000196 0.91 135.81
|
||
|
139. D(H 20,C 7,C 6,C 2) -109.70 -0.000199 0.64 -109.06
|
||
|
140. D(C 0,C 7,C 6,C 5) -106.68 -0.000381 1.25 -105.42
|
||
|
141. D(C 0,C 7,C 6,C 2) 8.73 -0.000384 0.98 9.71
|
||
|
142. D(H 21,C 7,C 0,H 9) 86.93 -0.000509 -0.36 86.56
|
||
|
143. D(H 21,C 7,C 0,H 8) -33.35 -0.000278 -0.67 -34.03
|
||
|
144. D(H 21,C 7,C 0,C 1) -151.61 -0.000673 -0.40 -152.01
|
||
|
145. D(C 0,C 7,C 6,H 19) 129.46 -0.000143 0.96 130.41
|
||
|
146. D(H 20,C 7,C 0,H 9) -31.65 0.000077 -0.91 -32.55
|
||
|
147. D(H 20,C 7,C 0,H 8) -151.93 0.000308 -1.22 -153.15
|
||
|
148. D(H 20,C 7,C 0,C 1) 89.82 -0.000087 -0.95 88.87
|
||
|
149. D(H 21,C 7,C 6,C 2) 131.18 -0.000172 0.44 131.62
|
||
|
150. D(C 6,C 7,C 0,H 9) -149.98 0.000623 -1.39 -151.37
|
||
|
151. D(C 6,C 7,C 0,H 8) 89.74 0.000854 -1.70 88.04
|
||
|
152. D(C 6,C 7,C 0,C 1) -28.51 0.000459 -1.43 -29.94
|
||
|
----------------------------------------------------------------------------
|
||
|
|
||
|
*************************************************************
|
||
|
* GEOMETRY OPTIMIZATION CYCLE 3 *
|
||
|
*************************************************************
|
||
|
---------------------------------
|
||
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
---------------------------------
|
||
|
C -1.688892 0.110555 0.838929
|
||
|
C -1.487880 -1.018290 -0.167108
|
||
|
C -0.088001 -0.769291 -0.731798
|
||
|
C 1.043682 -1.325583 0.154806
|
||
|
C 1.683125 -0.115834 0.841502
|
||
|
C 1.484275 1.015358 -0.162300
|
||
|
C 0.085172 0.767987 -0.729671
|
||
|
C -1.047503 1.322045 0.157119
|
||
|
H -1.173838 -0.122387 1.770474
|
||
|
H -2.740485 0.277951 1.068830
|
||
|
H -2.227954 -0.939663 -0.965143
|
||
|
H -1.583761 -2.004133 0.285749
|
||
|
H -0.005328 -1.182022 -1.738588
|
||
|
H 1.784243 -1.833370 -0.464143
|
||
|
H 0.671687 -2.047435 0.879948
|
||
|
H 2.734248 -0.283624 1.073308
|
||
|
H 1.166063 0.114491 1.772522
|
||
|
H 2.225628 0.937925 -0.959263
|
||
|
H 1.579857 2.000291 0.292581
|
||
|
H 0.003743 1.183225 -1.735509
|
||
|
H -1.786675 1.833075 -0.460894
|
||
|
H -0.675878 2.040782 0.885491
|
||
|
|
||
|
----------------------------
|
||
|
CARTESIAN COORDINATES (A.U.)
|
||
|
----------------------------
|
||
|
NO LB ZA FRAG MASS X Y Z
|
||
|
0 C 6.0000 0 12.011 -3.191544 0.208918 1.585346
|
||
|
1 C 6.0000 0 12.011 -2.811685 -1.924289 -0.315789
|
||
|
2 C 6.0000 0 12.011 -0.166298 -1.453750 -1.382898
|
||
|
3 C 6.0000 0 12.011 1.972274 -2.504988 0.292540
|
||
|
4 C 6.0000 0 12.011 3.180646 -0.218895 1.590208
|
||
|
5 C 6.0000 0 12.011 2.804874 1.918749 -0.306702
|
||
|
6 C 6.0000 0 12.011 0.160952 1.451284 -1.378878
|
||
|
7 C 6.0000 0 12.011 -1.979494 2.498302 0.296912
|
||
|
8 H 1.0000 0 1.008 -2.218232 -0.231278 3.345711
|
||
|
9 H 1.0000 0 1.008 -5.178766 0.525251 2.019796
|
||
|
10 H 1.0000 0 1.008 -4.210223 -1.775706 -1.823857
|
||
|
11 H 1.0000 0 1.008 -2.992874 -3.787262 0.539987
|
||
|
12 H 1.0000 0 1.008 -0.010068 -2.233698 -3.285455
|
||
|
13 H 1.0000 0 1.008 3.371731 -3.464568 -0.877104
|
||
|
14 H 1.0000 0 1.008 1.269305 -3.869091 1.662860
|
||
|
15 H 1.0000 0 1.008 5.166981 -0.535973 2.028259
|
||
|
16 H 1.0000 0 1.008 2.203539 0.216357 3.349582
|
||
|
17 H 1.0000 0 1.008 4.205828 1.772422 -1.812745
|
||
|
18 H 1.0000 0 1.008 2.985498 3.780001 0.552897
|
||
|
19 H 1.0000 0 1.008 0.007074 2.235971 -3.279636
|
||
|
20 H 1.0000 0 1.008 -3.376327 3.464009 -0.870964
|
||
|
21 H 1.0000 0 1.008 -1.277225 3.856519 1.673335
|
||
|
|
||
|
-----------------------------------------------------------
|
||
|
| ===================== |
|
||
|
| x T B |
|
||
|
| ===================== |
|
||
|
| S. Grimme |
|
||
|
| Mulliken Center for Theoretical Chemistry |
|
||
|
| University of Bonn |
|
||
|
| Aditya W. Sakti |
|
||
|
| Departemen Kimia |
|
||
|
| Universitas Pertamina |
|
||
|
-----------------------------------------------------------
|
||
|
|
||
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
|
||
|
|
||
|
xtb is free software: you can redistribute it and/or modify it under
|
||
|
the terms of the GNU Lesser General Public License as published by
|
||
|
the Free Software Foundation, either version 3 of the License, or
|
||
|
(at your option) any later version.
|
||
|
|
||
|
xtb is distributed in the hope that it will be useful,
|
||
|
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||
|
GNU Lesser General Public License for more details.
|
||
|
|
||
|
Cite this work as:
|
||
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
|
||
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
|
||
|
e01493. DOI: 10.1002/wcms.1493
|
||
|
|
||
|
for GFN2-xTB:
|
||
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
|
||
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
|
||
|
for GFN1-xTB:
|
||
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
|
||
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
|
||
|
for GFN0-xTB:
|
||
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
|
||
|
DOI: 10.26434/chemrxiv.8326202.v1
|
||
|
for GFN-FF:
|
||
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
|
||
|
DOI: 10.1002/anie.202004239
|
||
|
|
||
|
for ALPB and GBSA implicit solvation:
|
||
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
|
||
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
|
||
|
|
||
|
for DFT-D4:
|
||
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
|
||
|
147, 034112. DOI: 10.1063/1.4993215
|
||
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
|
||
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
|
||
|
DOI: 10.1063/1.5090222
|
||
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
|
||
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
|
||
|
|
||
|
for sTDA-xTB:
|
||
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
|
||
|
DOI: 10.1063/1.4959605
|
||
|
|
||
|
in the mass-spec context:
|
||
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
|
||
|
DOI: 10.1039/c7sc00601b
|
||
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
|
||
|
DOI: 10.1021/acsomega.9b02011
|
||
|
|
||
|
for metadynamics refer to:
|
||
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
|
||
|
DOI: 10.1021/acs.jctc.9b00143
|
||
|
|
||
|
for SPH calculations refer to:
|
||
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
|
||
|
DOI: 10.1021/acs.jctc.0c01306
|
||
|
|
||
|
with help from (in alphabetical order)
|
||
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
|
||
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman
|
||
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
|
||
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher
|
||
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber
|
||
|
|
||
|
* started run on 2022/07/20 at 10:52:00.553
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| Calculation Setup |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
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
|
||
|
hostname : compute
|
||
|
calculation namespace : cmmd
|
||
|
coordinate file : cmmd_XTB.xyz
|
||
|
number of atoms : 22
|
||
|
number of electrons : 46
|
||
|
charge : 0
|
||
|
spin : 0.0
|
||
|
first test random number : 0.94802716599394
|
||
|
|
||
|
ID Z sym. atoms
|
||
|
1 6 C 1-8
|
||
|
2 1 H 9-22
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| G F N 2 - x T B |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Reference 10.1021/acs.jctc.8b01176
|
||
|
* Hamiltonian:
|
||
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
|
||
|
zeta-weighting 0.500000
|
||
|
* Dispersion:
|
||
|
s8 2.700000
|
||
|
a1 0.520000
|
||
|
a2 5.000000
|
||
|
s9 5.000000
|
||
|
* Repulsion:
|
||
|
kExp 1.500000 1.000000
|
||
|
rExp 1.000000
|
||
|
* Coulomb:
|
||
|
alpha 2.000000
|
||
|
third order shell-resolved
|
||
|
anisotropic true
|
||
|
a3 3.000000
|
||
|
a5 4.000000
|
||
|
cn-shift 1.200000
|
||
|
cn-exp 4.000000
|
||
|
max-rad 5.000000
|
||
|
|
||
|
q/qsh data taken from xtbrestart
|
||
|
CAMM data taken from xtbrestart
|
||
|
|
||
|
...................................................
|
||
|
: SETUP :
|
||
|
:.................................................:
|
||
|
: # basis functions 46 :
|
||
|
: # atomic orbitals 46 :
|
||
|
: # shells 30 :
|
||
|
: # electrons 46 :
|
||
|
: max. iterations 250 :
|
||
|
: Hamiltonian GFN2-xTB :
|
||
|
: restarted? true :
|
||
|
: GBSA solvation false :
|
||
|
: PC potential false :
|
||
|
: electronic temp. 300.0000000 K :
|
||
|
: accuracy 1.0000000 :
|
||
|
: -> integral cutoff 0.2500000E+02 :
|
||
|
: -> integral neglect 0.1000000E-07 :
|
||
|
: -> 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 -24.6543578 -0.246544E+02 0.658E-02 12.17 0.0 T
|
||
|
2 -24.6543596 -0.175496E-05 0.395E-02 12.18 1.0 T
|
||
|
3 -24.6543596 -0.414442E-09 0.380E-03 12.18 5.6 T
|
||
|
4 -24.6543597 -0.162780E-06 0.129E-03 12.18 16.5 T
|
||
|
5 -24.6543597 -0.720550E-08 0.496E-04 12.18 43.0 T
|
||
|
6 -24.6543597 -0.330889E-09 0.108E-04 12.18 196.5 T
|
||
|
|
||
|
*** convergence criteria satisfied after 6 iterations ***
|
||
|
|
||
|
# Occupation Energy/Eh Energy/eV
|
||
|
-------------------------------------------------------------
|
||
|
1 2.0000 -0.6383651 -17.3708
|
||
|
... ... ... ...
|
||
|
17 2.0000 -0.4407360 -11.9930
|
||
|
18 2.0000 -0.4298123 -11.6958
|
||
|
19 2.0000 -0.4272048 -11.6248
|
||
|
20 2.0000 -0.4225013 -11.4968
|
||
|
21 2.0000 -0.4195723 -11.4171
|
||
|
22 2.0000 -0.4150140 -11.2931
|
||
|
23 2.0000 -0.4079907 -11.1020 (HOMO)
|
||
|
24 0.0395180 1.0753 (LUMO)
|
||
|
25 0.0513958 1.3986
|
||
|
26 0.0606660 1.6508
|
||
|
27 0.1042374 2.8364
|
||
|
28 0.1142469 3.1088
|
||
|
... ... ...
|
||
|
46 0.3581152 9.7448
|
||
|
-------------------------------------------------------------
|
||
|
HL-Gap 0.4475087 Eh 12.1773 eV
|
||
|
Fermi-level -0.1842364 Eh -5.0133 eV
|
||
|
|
||
|
SCC (total) 0 d, 0 h, 0 min, 0.022 sec
|
||
|
SCC setup ... 0 min, 0.000 sec ( 0.836%)
|
||
|
Dispersion ... 0 min, 0.000 sec ( 0.822%)
|
||
|
classical contributions ... 0 min, 0.000 sec ( 0.306%)
|
||
|
integral evaluation ... 0 min, 0.004 sec ( 16.145%)
|
||
|
iterations ... 0 min, 0.008 sec ( 34.823%)
|
||
|
molecular gradient ... 0 min, 0.010 sec ( 46.270%)
|
||
|
printout ... 0 min, 0.000 sec ( 0.757%)
|
||
|
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: SUMMARY ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: total energy -24.300625110612 Eh ::
|
||
|
:: gradient norm 0.003156696089 Eh/a0 ::
|
||
|
:: HOMO-LUMO gap 12.177332188715 eV ::
|
||
|
::.................................................::
|
||
|
:: SCC energy -24.654359728011 Eh ::
|
||
|
:: -> isotropic ES 0.003027973490 Eh ::
|
||
|
:: -> anisotropic ES 0.005973133734 Eh ::
|
||
|
:: -> anisotropic XC 0.013522639887 Eh ::
|
||
|
:: -> dispersion -0.016724130304 Eh ::
|
||
|
:: repulsion energy 0.353649214559 Eh ::
|
||
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
:: total charge -0.000000000000 e ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
||
|
|
||
|
Property printout bound to 'properties.out'
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| TOTAL ENERGY -24.300625110612 Eh |
|
||
|
| GRADIENT NORM 0.003156696089 Eh/α |
|
||
|
| HOMO-LUMO GAP 12.177332188715 eV |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
------------------------------------------------------------------------
|
||
|
* finished run on 2022/07/20 at 10:52:00.589
|
||
|
------------------------------------------------------------------------
|
||
|
total:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.036 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.036 sec
|
||
|
* ratio c/w: 0.985 speedup
|
||
|
SCF:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.023 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.022 sec
|
||
|
* ratio c/w: 0.975 speedup
|
||
|
|
||
|
|
||
|
------------------------- --------------------
|
||
|
FINAL SINGLE POINT ENERGY -24.300625110610
|
||
|
------------------------- --------------------
|
||
|
|
||
|
------------------------------------------------------------------------------
|
||
|
ORCA GEOMETRY RELAXATION STEP
|
||
|
------------------------------------------------------------------------------
|
||
|
|
||
|
Reading the OPT-File .... done
|
||
|
Getting information on internals .... done
|
||
|
Copying old internal coords+grads .... done
|
||
|
Making the new internal coordinates .... (new redundants).... done
|
||
|
Validating the new internal coordinates .... (new redundants).... done
|
||
|
Calculating the B-matrix .... done
|
||
|
Calculating the G,G- and P matrices .... done
|
||
|
Transforming gradient to internals .... done
|
||
|
Projecting the internal gradient .... done
|
||
|
Number of atoms .... 22
|
||
|
Number of internal coordinates .... 152
|
||
|
Current Energy .... -24.300625111 Eh
|
||
|
Current gradient norm .... 0.003156696 Eh/bohr
|
||
|
Maximum allowed component of the step .... 0.300
|
||
|
Current trust radius .... 0.300
|
||
|
Updating the Hessian (BFGS) .... done
|
||
|
Forming the augmented Hessian .... done
|
||
|
Diagonalizing the augmented Hessian .... done
|
||
|
Last element of RFO vector .... 0.998072226
|
||
|
Lowest eigenvalues of augmented Hessian:
|
||
|
-0.000046364 0.007987686 0.011878199 0.013558429 0.030389386
|
||
|
Length of the computed step .... 0.062183004
|
||
|
The final length of the internal step .... 0.062183004
|
||
|
Converting the step to cartesian space:
|
||
|
Initial RMS(Int)= 0.0050437077
|
||
|
Transforming coordinates:
|
||
|
Iter 0: RMS(Cart)= 0.0086300932 RMS(Int)= 0.0050405579
|
||
|
Iter 1: RMS(Cart)= 0.0000326254 RMS(Int)= 0.0000184461
|
||
|
Iter 2: RMS(Cart)= 0.0000002433 RMS(Int)= 0.0000001581
|
||
|
Iter 3: RMS(Cart)= 0.0000000020 RMS(Int)= 0.0000000012
|
||
|
done
|
||
|
Storing new coordinates .... done
|
||
|
|
||
|
.--------------------.
|
||
|
----------------------|Geometry convergence|-------------------------
|
||
|
Item value Tolerance Converged
|
||
|
---------------------------------------------------------------------
|
||
|
Energy change -0.0002218035 0.0000050000 NO
|
||
|
RMS gradient 0.0001773923 0.0001000000 NO
|
||
|
MAX gradient 0.0006093790 0.0003000000 NO
|
||
|
RMS step 0.0050437077 0.0020000000 NO
|
||
|
MAX step 0.0108650629 0.0040000000 NO
|
||
|
........................................................
|
||
|
Max(Bonds) 0.0006 Max(Angles) 0.17
|
||
|
Max(Dihed) 0.62 Max(Improp) 0.00
|
||
|
---------------------------------------------------------------------
|
||
|
|
||
|
The optimization has not yet converged - more geometry cycles are needed
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------
|
||
|
Redundant Internal Coordinates
|
||
|
(Angstroem and degrees)
|
||
|
|
||
|
Definition Value dE/dq Step New-Value
|
||
|
----------------------------------------------------------------------------
|
||
|
1. B(C 1,C 0) 1.5254 0.000434 -0.0003 1.5251
|
||
|
2. B(C 2,C 1) 1.5299 0.000117 0.0001 1.5300
|
||
|
3. B(C 3,C 2) 1.5415 0.000198 0.0001 1.5416
|
||
|
4. B(C 4,C 3) 1.5310 0.000609 -0.0005 1.5305
|
||
|
5. B(C 5,C 4) 1.5254 0.000428 -0.0003 1.5251
|
||
|
6. B(C 6,C 5) 1.5299 0.000130 0.0001 1.5300
|
||
|
7. B(C 6,C 2) 1.5470 0.000235 0.0004 1.5474
|
||
|
8. B(C 7,C 6) 1.5415 0.000218 0.0001 1.5416
|
||
|
9. B(C 7,C 0) 1.5310 0.000602 -0.0005 1.5305
|
||
|
10. B(H 8,C 0) 1.0896 -0.000237 -0.0000 1.0896
|
||
|
11. B(H 9,C 0) 1.0894 -0.000312 0.0002 1.0896
|
||
|
12. B(H 10,C 1) 1.0912 -0.000336 0.0002 1.0914
|
||
|
13. B(H 11,C 1) 1.0891 -0.000364 0.0003 1.0894
|
||
|
14. B(H 12,C 2) 1.0912 -0.000320 0.0002 1.0915
|
||
|
15. B(H 13,C 3) 1.0906 -0.000256 -0.0000 1.0906
|
||
|
16. B(H 14,C 3) 1.0887 -0.000503 0.0005 1.0892
|
||
|
17. B(H 15,C 4) 1.0894 -0.000315 0.0002 1.0896
|
||
|
18. B(H 16,C 4) 1.0896 -0.000264 0.0000 1.0896
|
||
|
19. B(H 17,C 5) 1.0912 -0.000339 0.0002 1.0914
|
||
|
20. B(H 18,C 5) 1.0891 -0.000365 0.0003 1.0894
|
||
|
21. B(H 19,C 6) 1.0912 -0.000328 0.0003 1.0915
|
||
|
22. B(H 20,C 7) 1.0906 -0.000226 -0.0001 1.0906
|
||
|
23. B(H 21,C 7) 1.0887 -0.000531 0.0006 1.0892
|
||
|
24. A(C 1,C 0,H 9) 112.34 -0.000105 0.06 112.40
|
||
|
25. A(C 7,C 0,H 9) 112.14 0.000015 0.02 112.16
|
||
|
26. A(C 1,C 0,H 8) 110.08 0.000175 -0.07 110.01
|
||
|
27. A(H 8,C 0,H 9) 107.98 -0.000088 0.08 108.06
|
||
|
28. A(C 1,C 0,C 7) 103.69 0.000025 -0.13 103.56
|
||
|
29. A(C 7,C 0,H 8) 110.60 -0.000012 0.03 110.63
|
||
|
30. A(C 0,C 1,H 11) 112.58 -0.000120 0.13 112.71
|
||
|
31. A(C 2,C 1,H 11) 112.42 0.000102 -0.06 112.36
|
||
|
32. A(C 0,C 1,H 10) 109.85 0.000158 -0.07 109.78
|
||
|
33. A(C 2,C 1,H 10) 109.81 0.000134 -0.06 109.75
|
||
|
34. A(C 0,C 1,C 2) 104.10 -0.000111 -0.05 104.05
|
||
|
35. A(H 10,C 1,H 11) 108.04 -0.000147 0.10 108.13
|
||
|
36. A(C 1,C 2,H 12) 110.38 0.000013 0.04 110.42
|
||
|
37. A(C 1,C 2,C 6) 105.29 0.000113 -0.06 105.23
|
||
|
38. A(C 3,C 2,C 6) 106.00 0.000079 -0.06 105.94
|
||
|
39. A(C 3,C 2,H 12) 109.79 0.000025 0.06 109.84
|
||
|
40. A(C 1,C 2,C 3) 113.62 -0.000204 0.01 113.64
|
||
|
41. A(C 6,C 2,H 12) 111.63 -0.000022 -0.00 111.63
|
||
|
42. A(H 13,C 3,H 14) 107.54 -0.000195 0.14 107.68
|
||
|
43. A(C 4,C 3,H 14) 111.58 -0.000125 0.07 111.66
|
||
|
44. A(C 2,C 3,H 14) 111.81 0.000229 -0.17 111.64
|
||
|
45. A(C 2,C 3,H 13) 109.88 0.000033 0.03 109.92
|
||
|
46. A(C 2,C 3,C 4) 106.23 -0.000157 -0.01 106.21
|
||
|
47. A(C 4,C 3,H 13) 109.81 0.000226 -0.06 109.75
|
||
|
48. A(C 3,C 4,H 15) 112.13 0.000018 0.03 112.16
|
||
|
49. A(H 15,C 4,H 16) 107.98 -0.000096 0.08 108.06
|
||
|
50. A(C 5,C 4,H 16) 110.10 0.000191 -0.09 110.01
|
||
|
51. A(C 3,C 4,H 16) 110.61 -0.000011 0.02 110.63
|
||
|
52. A(C 5,C 4,H 15) 112.34 -0.000114 0.07 112.41
|
||
|
53. A(C 3,C 4,C 5) 103.67 0.000024 -0.12 103.55
|
||
|
54. A(C 4,C 5,C 6) 104.08 -0.000116 -0.05 104.04
|
||
|
55. A(H 17,C 5,H 18) 108.03 -0.000151 0.10 108.14
|
||
|
56. A(C 6,C 5,H 18) 112.42 0.000101 -0.06 112.36
|
||
|
57. A(C 4,C 5,H 18) 112.60 -0.000110 0.12 112.73
|
||
|
58. A(C 6,C 5,H 17) 109.81 0.000139 -0.06 109.75
|
||
|
59. A(C 4,C 5,H 17) 109.84 0.000153 -0.07 109.77
|
||
|
60. A(C 5,C 6,C 7) 113.61 -0.000204 0.02 113.63
|
||
|
61. A(C 5,C 6,H 19) 110.40 0.000014 0.03 110.43
|
||
|
62. A(C 2,C 6,H 19) 111.62 -0.000027 0.00 111.62
|
||
|
63. A(C 2,C 6,C 7) 106.00 0.000077 -0.06 105.95
|
||
|
64. A(C 2,C 6,C 5) 105.28 0.000112 -0.05 105.23
|
||
|
65. A(C 7,C 6,H 19) 109.79 0.000030 0.05 109.85
|
||
|
66. A(H 20,C 7,H 21) 107.53 -0.000202 0.14 107.67
|
||
|
67. A(C 0,C 7,C 6) 106.24 -0.000161 -0.02 106.22
|
||
|
68. A(C 6,C 7,H 21) 111.80 0.000232 -0.17 111.63
|
||
|
69. A(C 0,C 7,H 21) 111.56 -0.000131 0.08 111.64
|
||
|
70. A(C 6,C 7,H 20) 109.90 0.000045 0.02 109.93
|
||
|
71. A(C 0,C 7,H 20) 109.83 0.000229 -0.07 109.76
|
||
|
72. D(H 10,C 1,C 0,C 7) -78.71 -0.000112 0.55 -78.15
|
||
|
73. D(H 11,C 1,C 0,C 7) 160.85 0.000044 0.39 161.24
|
||
|
74. D(C 2,C 1,C 0,C 7) 38.82 0.000059 0.42 39.24
|
||
|
75. D(C 2,C 1,C 0,H 8) -79.51 -0.000024 0.49 -79.02
|
||
|
76. D(C 2,C 1,C 0,H 9) 160.12 0.000037 0.40 160.51
|
||
|
77. D(H 10,C 1,C 0,H 9) 42.59 -0.000134 0.53 43.12
|
||
|
78. D(H 11,C 1,C 0,H 8) 42.51 -0.000039 0.46 42.97
|
||
|
79. D(H 10,C 1,C 0,H 8) 162.96 -0.000195 0.62 163.58
|
||
|
80. D(H 11,C 1,C 0,H 9) -77.86 0.000022 0.37 -77.49
|
||
|
81. D(C 6,C 2,C 1,H 10) 84.69 0.000145 -0.36 84.33
|
||
|
82. D(C 3,C 2,C 1,H 11) -39.45 0.000179 -0.41 -39.86
|
||
|
83. D(C 3,C 2,C 1,C 0) 82.69 0.000017 -0.32 82.37
|
||
|
84. D(C 6,C 2,C 1,C 0) -32.87 -0.000043 -0.22 -33.09
|
||
|
85. D(C 6,C 2,C 1,H 11) -155.01 0.000118 -0.32 -155.32
|
||
|
86. D(C 3,C 2,C 1,H 10) -159.75 0.000205 -0.46 -160.21
|
||
|
87. D(H 12,C 2,C 1,H 10) -35.93 0.000097 -0.34 -36.27
|
||
|
88. D(H 12,C 2,C 1,H 11) 84.38 0.000071 -0.30 84.08
|
||
|
89. D(H 12,C 2,C 1,C 0) -153.49 -0.000090 -0.20 -153.69
|
||
|
90. D(H 14,C 3,C 2,C 6) 131.71 -0.000074 0.29 132.00
|
||
|
91. D(H 14,C 3,C 2,C 1) 16.57 -0.000153 0.38 16.96
|
||
|
92. D(H 13,C 3,C 2,H 12) 11.75 -0.000116 0.37 12.12
|
||
|
93. D(H 13,C 3,C 2,C 6) -108.96 -0.000150 0.37 -108.59
|
||
|
94. D(H 13,C 3,C 2,C 1) 135.90 -0.000229 0.47 136.37
|
||
|
95. D(C 4,C 3,C 2,C 6) 9.76 0.000046 0.31 10.07
|
||
|
96. D(C 4,C 3,C 2,H 12) 130.47 0.000080 0.31 130.78
|
||
|
97. D(H 14,C 3,C 2,H 12) -107.58 -0.000041 0.28 -107.29
|
||
|
98. D(C 4,C 3,C 2,C 1) -105.38 -0.000033 0.41 -104.97
|
||
|
99. D(C 5,C 4,C 3,C 2) -30.01 -0.000068 -0.44 -30.45
|
||
|
100. D(C 5,C 4,C 3,H 13) 88.76 0.000001 -0.44 88.32
|
||
|
101. D(C 5,C 4,C 3,H 14) -152.10 -0.000173 -0.26 -152.36
|
||
|
102. D(H 16,C 4,C 3,H 14) -34.11 0.000058 -0.42 -34.53
|
||
|
103. D(H 16,C 4,C 3,H 13) -153.24 0.000233 -0.60 -153.84
|
||
|
104. D(H 16,C 4,C 3,C 2) 87.98 0.000164 -0.60 87.38
|
||
|
105. D(H 15,C 4,C 3,H 14) 86.49 -0.000060 -0.28 86.20
|
||
|
106. D(H 15,C 4,C 3,H 13) -32.65 0.000115 -0.46 -33.11
|
||
|
107. D(H 15,C 4,C 3,C 2) -151.42 0.000046 -0.46 -151.88
|
||
|
108. D(H 18,C 5,C 4,H 16) 42.57 -0.000044 0.46 43.02
|
||
|
109. D(H 18,C 5,C 4,H 15) -77.81 0.000022 0.37 -77.44
|
||
|
110. D(H 18,C 5,C 4,C 3) 160.92 0.000047 0.37 161.29
|
||
|
111. D(H 17,C 5,C 4,H 16) 163.01 -0.000202 0.62 163.63
|
||
|
112. D(H 17,C 5,C 4,H 15) 42.64 -0.000136 0.53 43.17
|
||
|
113. D(H 17,C 5,C 4,C 3) -78.63 -0.000111 0.53 -78.10
|
||
|
114. D(C 6,C 5,C 4,C 3) 38.89 0.000060 0.40 39.29
|
||
|
115. D(C 6,C 5,C 4,H 16) -79.46 -0.000031 0.49 -78.98
|
||
|
116. D(C 6,C 5,C 4,H 15) 160.16 0.000035 0.40 160.56
|
||
|
117. D(H 19,C 6,C 5,H 17) -35.97 0.000094 -0.33 -36.31
|
||
|
118. D(H 19,C 6,C 5,C 4) -153.51 -0.000086 -0.20 -153.71
|
||
|
119. D(C 7,C 6,C 5,H 18) -39.50 0.000166 -0.39 -39.90
|
||
|
120. D(C 7,C 6,C 5,C 4) 82.65 0.000014 -0.30 82.35
|
||
|
121. D(C 2,C 6,C 5,H 18) -155.06 0.000108 -0.30 -155.36
|
||
|
122. D(C 2,C 6,C 5,H 17) 84.64 0.000137 -0.35 84.29
|
||
|
123. D(C 2,C 6,C 5,C 4) -32.90 -0.000044 -0.21 -33.11
|
||
|
124. D(H 19,C 6,C 2,H 12) 14.48 0.000023 -0.09 14.39
|
||
|
125. D(H 19,C 6,C 2,C 3) 133.99 0.000089 -0.06 133.93
|
||
|
126. D(H 19,C 6,C 2,C 1) -105.31 -0.000051 -0.10 -105.41
|
||
|
127. D(C 7,C 6,C 2,H 12) 134.00 0.000092 -0.07 133.93
|
||
|
128. D(C 7,C 6,C 2,C 3) -106.49 0.000159 -0.04 -106.53
|
||
|
129. D(C 7,C 6,C 5,H 17) -159.81 0.000194 -0.44 -160.25
|
||
|
130. D(C 7,C 6,C 2,C 1) 14.21 0.000019 -0.08 14.14
|
||
|
131. D(C 5,C 6,C 2,H 12) -105.32 -0.000049 -0.10 -105.41
|
||
|
132. D(C 5,C 6,C 2,C 3) 14.19 0.000018 -0.07 14.13
|
||
|
133. D(H 19,C 6,C 5,H 18) 84.34 0.000066 -0.29 84.05
|
||
|
134. D(C 5,C 6,C 2,C 1) 134.89 -0.000122 -0.11 134.79
|
||
|
135. D(H 21,C 7,C 6,H 19) -107.67 -0.000055 0.32 -107.36
|
||
|
136. D(H 21,C 7,C 6,C 5) 16.50 -0.000162 0.41 16.90
|
||
|
137. D(H 20,C 7,C 6,H 19) 11.65 -0.000130 0.40 12.05
|
||
|
138. D(H 20,C 7,C 6,C 5) 135.82 -0.000237 0.50 136.31
|
||
|
139. D(H 20,C 7,C 6,C 2) -109.06 -0.000160 0.41 -108.65
|
||
|
140. D(C 0,C 7,C 6,C 5) -105.42 -0.000033 0.42 -105.00
|
||
|
141. D(C 0,C 7,C 6,C 2) 9.70 0.000044 0.33 10.04
|
||
|
142. D(H 21,C 7,C 0,H 9) 86.57 -0.000062 -0.30 86.27
|
||
|
143. D(H 21,C 7,C 0,H 8) -34.03 0.000049 -0.43 -34.46
|
||
|
144. D(H 21,C 7,C 0,C 1) -152.00 -0.000164 -0.29 -152.29
|
||
|
145. D(C 0,C 7,C 6,H 19) 130.41 0.000074 0.33 130.74
|
||
|
146. D(H 20,C 7,C 0,H 9) -32.55 0.000123 -0.48 -33.04
|
||
|
147. D(H 20,C 7,C 0,H 8) -153.15 0.000234 -0.62 -153.77
|
||
|
148. D(H 20,C 7,C 0,C 1) 88.88 0.000021 -0.48 88.40
|
||
|
149. D(H 21,C 7,C 6,C 2) 131.62 -0.000085 0.32 131.94
|
||
|
150. D(C 6,C 7,C 0,H 9) -151.36 0.000040 -0.47 -151.83
|
||
|
151. D(C 6,C 7,C 0,H 8) 88.04 0.000151 -0.60 87.44
|
||
|
152. D(C 6,C 7,C 0,C 1) -29.94 -0.000062 -0.46 -30.40
|
||
|
----------------------------------------------------------------------------
|
||
|
|
||
|
*************************************************************
|
||
|
* GEOMETRY OPTIMIZATION CYCLE 4 *
|
||
|
*************************************************************
|
||
|
---------------------------------
|
||
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
---------------------------------
|
||
|
C -1.683044 0.109671 0.842540
|
||
|
C -1.487918 -1.016665 -0.166983
|
||
|
C -0.088217 -0.769447 -0.733107
|
||
|
C 1.044132 -1.324679 0.153495
|
||
|
C 1.677508 -0.115054 0.844955
|
||
|
C 1.484328 1.013785 -0.162146
|
||
|
C 0.085421 0.768184 -0.730926
|
||
|
C -1.048036 1.321107 0.155745
|
||
|
H -1.159198 -0.124866 1.768748
|
||
|
H -2.733089 0.276104 1.081191
|
||
|
H -2.228551 -0.930780 -0.963992
|
||
|
H -1.585189 -2.004851 0.281233
|
||
|
H -0.006427 -1.182147 -1.740251
|
||
|
H 1.788442 -1.826774 -0.465552
|
||
|
H 0.670352 -2.050064 0.874996
|
||
|
H 2.727029 -0.281989 1.085508
|
||
|
H 1.151587 0.116998 1.770600
|
||
|
H 2.226192 0.929376 -0.958172
|
||
|
H 1.581191 2.000949 0.288380
|
||
|
H 0.004934 1.183520 -1.737080
|
||
|
H -1.791083 1.825917 -0.462620
|
||
|
H -0.674835 2.043756 0.880278
|
||
|
|
||
|
----------------------------
|
||
|
CARTESIAN COORDINATES (A.U.)
|
||
|
----------------------------
|
||
|
NO LB ZA FRAG MASS X Y Z
|
||
|
0 C 6.0000 0 12.011 -3.180492 0.207249 1.592169
|
||
|
1 C 6.0000 0 12.011 -2.811758 -1.921218 -0.315552
|
||
|
2 C 6.0000 0 12.011 -0.166705 -1.454045 -1.385371
|
||
|
3 C 6.0000 0 12.011 1.973124 -2.503281 0.290064
|
||
|
4 C 6.0000 0 12.011 3.170030 -0.217421 1.596733
|
||
|
5 C 6.0000 0 12.011 2.804973 1.915776 -0.306412
|
||
|
6 C 6.0000 0 12.011 0.161423 1.451657 -1.381250
|
||
|
7 C 6.0000 0 12.011 -1.980501 2.496531 0.294315
|
||
|
8 H 1.0000 0 1.008 -2.190567 -0.235963 3.342448
|
||
|
9 H 1.0000 0 1.008 -5.164789 0.521760 2.043156
|
||
|
10 H 1.0000 0 1.008 -4.211351 -1.758920 -1.821681
|
||
|
11 H 1.0000 0 1.008 -2.995572 -3.788619 0.531453
|
||
|
12 H 1.0000 0 1.008 -0.012145 -2.233934 -3.288598
|
||
|
13 H 1.0000 0 1.008 3.379665 -3.452103 -0.879766
|
||
|
14 H 1.0000 0 1.008 1.266782 -3.874059 1.653503
|
||
|
15 H 1.0000 0 1.008 5.153339 -0.532883 2.051313
|
||
|
16 H 1.0000 0 1.008 2.176185 0.221094 3.345950
|
||
|
17 H 1.0000 0 1.008 4.206893 1.756266 -1.810683
|
||
|
18 H 1.0000 0 1.008 2.988019 3.781246 0.544960
|
||
|
19 H 1.0000 0 1.008 0.009323 2.236529 -3.282606
|
||
|
20 H 1.0000 0 1.008 -3.384657 3.450483 -0.874225
|
||
|
21 H 1.0000 0 1.008 -1.275254 3.862140 1.663485
|
||
|
|
||
|
-----------------------------------------------------------
|
||
|
| ===================== |
|
||
|
| x T B |
|
||
|
| ===================== |
|
||
|
| S. Grimme |
|
||
|
| Mulliken Center for Theoretical Chemistry |
|
||
|
| University of Bonn |
|
||
|
| Aditya W. Sakti |
|
||
|
| Departemen Kimia |
|
||
|
| Universitas Pertamina |
|
||
|
-----------------------------------------------------------
|
||
|
|
||
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
|
||
|
|
||
|
xtb is free software: you can redistribute it and/or modify it under
|
||
|
the terms of the GNU Lesser General Public License as published by
|
||
|
the Free Software Foundation, either version 3 of the License, or
|
||
|
(at your option) any later version.
|
||
|
|
||
|
xtb is distributed in the hope that it will be useful,
|
||
|
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||
|
GNU Lesser General Public License for more details.
|
||
|
|
||
|
Cite this work as:
|
||
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
|
||
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
|
||
|
e01493. DOI: 10.1002/wcms.1493
|
||
|
|
||
|
for GFN2-xTB:
|
||
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
|
||
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
|
||
|
for GFN1-xTB:
|
||
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
|
||
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
|
||
|
for GFN0-xTB:
|
||
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
|
||
|
DOI: 10.26434/chemrxiv.8326202.v1
|
||
|
for GFN-FF:
|
||
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
|
||
|
DOI: 10.1002/anie.202004239
|
||
|
|
||
|
for ALPB and GBSA implicit solvation:
|
||
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
|
||
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
|
||
|
|
||
|
for DFT-D4:
|
||
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
|
||
|
147, 034112. DOI: 10.1063/1.4993215
|
||
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
|
||
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
|
||
|
DOI: 10.1063/1.5090222
|
||
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
|
||
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
|
||
|
|
||
|
for sTDA-xTB:
|
||
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
|
||
|
DOI: 10.1063/1.4959605
|
||
|
|
||
|
in the mass-spec context:
|
||
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
|
||
|
DOI: 10.1039/c7sc00601b
|
||
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
|
||
|
DOI: 10.1021/acsomega.9b02011
|
||
|
|
||
|
for metadynamics refer to:
|
||
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
|
||
|
DOI: 10.1021/acs.jctc.9b00143
|
||
|
|
||
|
for SPH calculations refer to:
|
||
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
|
||
|
DOI: 10.1021/acs.jctc.0c01306
|
||
|
|
||
|
with help from (in alphabetical order)
|
||
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
|
||
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman
|
||
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
|
||
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher
|
||
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber
|
||
|
|
||
|
* started run on 2022/07/20 at 10:52:00.703
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| Calculation Setup |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
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
|
||
|
hostname : compute
|
||
|
calculation namespace : cmmd
|
||
|
coordinate file : cmmd_XTB.xyz
|
||
|
number of atoms : 22
|
||
|
number of electrons : 46
|
||
|
charge : 0
|
||
|
spin : 0.0
|
||
|
first test random number : 0.74729123045172
|
||
|
|
||
|
ID Z sym. atoms
|
||
|
1 6 C 1-8
|
||
|
2 1 H 9-22
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| G F N 2 - x T B |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Reference 10.1021/acs.jctc.8b01176
|
||
|
* Hamiltonian:
|
||
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
|
||
|
zeta-weighting 0.500000
|
||
|
* Dispersion:
|
||
|
s8 2.700000
|
||
|
a1 0.520000
|
||
|
a2 5.000000
|
||
|
s9 5.000000
|
||
|
* Repulsion:
|
||
|
kExp 1.500000 1.000000
|
||
|
rExp 1.000000
|
||
|
* Coulomb:
|
||
|
alpha 2.000000
|
||
|
third order shell-resolved
|
||
|
anisotropic true
|
||
|
a3 3.000000
|
||
|
a5 4.000000
|
||
|
cn-shift 1.200000
|
||
|
cn-exp 4.000000
|
||
|
max-rad 5.000000
|
||
|
|
||
|
q/qsh data taken from xtbrestart
|
||
|
CAMM data taken from xtbrestart
|
||
|
|
||
|
...................................................
|
||
|
: SETUP :
|
||
|
:.................................................:
|
||
|
: # basis functions 46 :
|
||
|
: # atomic orbitals 46 :
|
||
|
: # shells 30 :
|
||
|
: # electrons 46 :
|
||
|
: max. iterations 250 :
|
||
|
: Hamiltonian GFN2-xTB :
|
||
|
: restarted? true :
|
||
|
: GBSA solvation false :
|
||
|
: PC potential false :
|
||
|
: electronic temp. 300.0000000 K :
|
||
|
: accuracy 1.0000000 :
|
||
|
: -> integral cutoff 0.2500000E+02 :
|
||
|
: -> integral neglect 0.1000000E-07 :
|
||
|
: -> 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 -24.6540796 -0.246541E+02 0.226E-02 12.18 0.0 T
|
||
|
2 -24.6540797 -0.953014E-07 0.134E-02 12.18 1.6 T
|
||
|
3 -24.6540797 0.507740E-09 0.119E-03 12.18 17.9 T
|
||
|
4 -24.6540797 -0.195129E-07 0.408E-04 12.18 52.2 T
|
||
|
5 -24.6540797 -0.218265E-09 0.923E-05 12.18 231.0 T
|
||
|
|
||
|
*** convergence criteria satisfied after 5 iterations ***
|
||
|
|
||
|
# Occupation Energy/Eh Energy/eV
|
||
|
-------------------------------------------------------------
|
||
|
1 2.0000 -0.6384597 -17.3734
|
||
|
... ... ... ...
|
||
|
17 2.0000 -0.4407735 -11.9941
|
||
|
18 2.0000 -0.4297046 -11.6929
|
||
|
19 2.0000 -0.4270624 -11.6210
|
||
|
20 2.0000 -0.4224742 -11.4961
|
||
|
21 2.0000 -0.4196085 -11.4181
|
||
|
22 2.0000 -0.4152110 -11.2985
|
||
|
23 2.0000 -0.4080611 -11.1039 (HOMO)
|
||
|
24 0.0395512 1.0762 (LUMO)
|
||
|
25 0.0511671 1.3923
|
||
|
26 0.0611952 1.6652
|
||
|
27 0.1039409 2.8284
|
||
|
28 0.1142742 3.1096
|
||
|
... ... ...
|
||
|
46 0.3580815 9.7439
|
||
|
-------------------------------------------------------------
|
||
|
HL-Gap 0.4476123 Eh 12.1802 eV
|
||
|
Fermi-level -0.1842549 Eh -5.0138 eV
|
||
|
|
||
|
SCC (total) 0 d, 0 h, 0 min, 0.022 sec
|
||
|
SCC setup ... 0 min, 0.000 sec ( 0.901%)
|
||
|
Dispersion ... 0 min, 0.000 sec ( 0.898%)
|
||
|
classical contributions ... 0 min, 0.000 sec ( 0.337%)
|
||
|
integral evaluation ... 0 min, 0.004 sec ( 17.102%)
|
||
|
iterations ... 0 min, 0.007 sec ( 31.886%)
|
||
|
molecular gradient ... 0 min, 0.010 sec ( 47.804%)
|
||
|
printout ... 0 min, 0.000 sec ( 1.018%)
|
||
|
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: SUMMARY ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: total energy -24.300658534303 Eh ::
|
||
|
:: gradient norm 0.002375951206 Eh/a0 ::
|
||
|
:: HOMO-LUMO gap 12.180150127500 eV ::
|
||
|
::.................................................::
|
||
|
:: SCC energy -24.654079723102 Eh ::
|
||
|
:: -> isotropic ES 0.003027164547 Eh ::
|
||
|
:: -> anisotropic ES 0.005960974459 Eh ::
|
||
|
:: -> anisotropic XC 0.013539721725 Eh ::
|
||
|
:: -> dispersion -0.016736329804 Eh ::
|
||
|
:: repulsion energy 0.353336033641 Eh ::
|
||
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
:: total charge -0.000000000000 e ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
||
|
|
||
|
Property printout bound to 'properties.out'
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| TOTAL ENERGY -24.300658534303 Eh |
|
||
|
| GRADIENT NORM 0.002375951206 Eh/α |
|
||
|
| HOMO-LUMO GAP 12.180150127500 eV |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
------------------------------------------------------------------------
|
||
|
* finished run on 2022/07/20 at 10:52:00.740
|
||
|
------------------------------------------------------------------------
|
||
|
total:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.037 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.036 sec
|
||
|
* ratio c/w: 0.984 speedup
|
||
|
SCF:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.022 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.021 sec
|
||
|
* ratio c/w: 0.977 speedup
|
||
|
|
||
|
|
||
|
------------------------- --------------------
|
||
|
FINAL SINGLE POINT ENERGY -24.300658534300
|
||
|
------------------------- --------------------
|
||
|
|
||
|
------------------------------------------------------------------------------
|
||
|
ORCA GEOMETRY RELAXATION STEP
|
||
|
------------------------------------------------------------------------------
|
||
|
|
||
|
Reading the OPT-File .... done
|
||
|
Getting information on internals .... done
|
||
|
Copying old internal coords+grads .... done
|
||
|
Making the new internal coordinates .... (new redundants).... done
|
||
|
Validating the new internal coordinates .... (new redundants).... done
|
||
|
Calculating the B-matrix .... done
|
||
|
Calculating the G,G- and P matrices .... done
|
||
|
Transforming gradient to internals .... done
|
||
|
Projecting the internal gradient .... done
|
||
|
Number of atoms .... 22
|
||
|
Number of internal coordinates .... 152
|
||
|
Current Energy .... -24.300658534 Eh
|
||
|
Current gradient norm .... 0.002375951 Eh/bohr
|
||
|
Maximum allowed component of the step .... 0.300
|
||
|
Current trust radius .... 0.300
|
||
|
Updating the Hessian (BFGS) .... done
|
||
|
Forming the augmented Hessian .... done
|
||
|
Diagonalizing the augmented Hessian .... done
|
||
|
Last element of RFO vector .... 0.997981064
|
||
|
Lowest eigenvalues of augmented Hessian:
|
||
|
-0.000032000 0.005055029 0.012132475 0.013559022 0.030388847
|
||
|
Length of the computed step .... 0.063640660
|
||
|
The final length of the internal step .... 0.063640660
|
||
|
Converting the step to cartesian space:
|
||
|
Initial RMS(Int)= 0.0051619391
|
||
|
Transforming coordinates:
|
||
|
Iter 0: RMS(Cart)= 0.0073889616 RMS(Int)= 0.0051592765
|
||
|
Iter 1: RMS(Cart)= 0.0000245340 RMS(Int)= 0.0000145627
|
||
|
Iter 2: RMS(Cart)= 0.0000001640 RMS(Int)= 0.0000001271
|
||
|
Iter 3: RMS(Cart)= 0.0000000013 RMS(Int)= 0.0000000008
|
||
|
done
|
||
|
Storing new coordinates .... done
|
||
|
|
||
|
.--------------------.
|
||
|
----------------------|Geometry convergence|-------------------------
|
||
|
Item value Tolerance Converged
|
||
|
---------------------------------------------------------------------
|
||
|
Energy change -0.0000334237 0.0000050000 NO
|
||
|
RMS gradient 0.0001165213 0.0001000000 NO
|
||
|
MAX gradient 0.0004043704 0.0003000000 NO
|
||
|
RMS step 0.0051619391 0.0020000000 NO
|
||
|
MAX step 0.0117374549 0.0040000000 NO
|
||
|
........................................................
|
||
|
Max(Bonds) 0.0009 Max(Angles) 0.16
|
||
|
Max(Dihed) 0.67 Max(Improp) 0.00
|
||
|
---------------------------------------------------------------------
|
||
|
|
||
|
The optimization has not yet converged - more geometry cycles are needed
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------
|
||
|
Redundant Internal Coordinates
|
||
|
(Angstroem and degrees)
|
||
|
|
||
|
Definition Value dE/dq Step New-Value
|
||
|
----------------------------------------------------------------------------
|
||
|
1. B(C 1,C 0) 1.5251 0.000327 -0.0007 1.5244
|
||
|
2. B(C 2,C 1) 1.5300 0.000124 -0.0001 1.5298
|
||
|
3. B(C 3,C 2) 1.5416 0.000154 -0.0002 1.5415
|
||
|
4. B(C 4,C 3) 1.5305 0.000404 -0.0009 1.5296
|
||
|
5. B(C 5,C 4) 1.5251 0.000328 -0.0007 1.5244
|
||
|
6. B(C 6,C 5) 1.5300 0.000125 -0.0001 1.5298
|
||
|
7. B(C 6,C 2) 1.5474 0.000110 0.0003 1.5477
|
||
|
8. B(C 7,C 6) 1.5416 0.000165 -0.0002 1.5415
|
||
|
9. B(C 7,C 0) 1.5305 0.000401 -0.0009 1.5296
|
||
|
10. B(H 8,C 0) 1.0896 -0.000192 0.0003 1.0899
|
||
|
11. B(H 9,C 0) 1.0896 -0.000132 0.0003 1.0899
|
||
|
12. B(H 10,C 1) 1.0914 -0.000227 0.0005 1.0918
|
||
|
13. B(H 11,C 1) 1.0894 -0.000134 0.0003 1.0897
|
||
|
14. B(H 12,C 2) 1.0915 -0.000166 0.0004 1.0919
|
||
|
15. B(H 13,C 3) 1.0906 -0.000212 0.0003 1.0909
|
||
|
16. B(H 14,C 3) 1.0892 -0.000184 0.0005 1.0897
|
||
|
17. B(H 15,C 4) 1.0896 -0.000137 0.0003 1.0899
|
||
|
18. B(H 16,C 4) 1.0896 -0.000199 0.0003 1.0899
|
||
|
19. B(H 17,C 5) 1.0914 -0.000227 0.0005 1.0918
|
||
|
20. B(H 18,C 5) 1.0894 -0.000136 0.0003 1.0897
|
||
|
21. B(H 19,C 6) 1.0915 -0.000169 0.0004 1.0919
|
||
|
22. B(H 20,C 7) 1.0906 -0.000202 0.0003 1.0909
|
||
|
23. B(H 21,C 7) 1.0892 -0.000193 0.0005 1.0897
|
||
|
24. A(C 1,C 0,H 9) 112.40 -0.000055 0.07 112.47
|
||
|
25. A(C 7,C 0,H 9) 112.16 0.000003 0.03 112.19
|
||
|
26. A(C 1,C 0,H 8) 110.01 0.000080 -0.07 109.94
|
||
|
27. A(H 8,C 0,H 9) 108.06 -0.000024 0.05 108.11
|
||
|
28. A(C 1,C 0,C 7) 103.56 -0.000002 -0.11 103.45
|
||
|
29. A(C 7,C 0,H 8) 110.63 0.000002 0.02 110.65
|
||
|
30. A(C 0,C 1,H 11) 112.71 -0.000049 0.16 112.87
|
||
|
31. A(C 2,C 1,H 11) 112.36 -0.000019 0.03 112.39
|
||
|
32. A(C 0,C 1,H 10) 109.78 0.000122 -0.13 109.65
|
||
|
33. A(C 2,C 1,H 10) 109.75 0.000151 -0.13 109.61
|
||
|
34. A(C 0,C 1,C 2) 104.04 -0.000123 -0.01 104.03
|
||
|
35. A(H 10,C 1,H 11) 108.13 -0.000071 0.07 108.21
|
||
|
36. A(C 1,C 2,H 12) 110.42 0.000052 -0.01 110.41
|
||
|
37. A(C 1,C 2,C 6) 105.23 0.000098 -0.06 105.17
|
||
|
38. A(C 3,C 2,C 6) 105.94 0.000039 -0.05 105.89
|
||
|
39. A(C 3,C 2,H 12) 109.84 0.000080 -0.00 109.84
|
||
|
40. A(C 1,C 2,C 3) 113.64 -0.000202 0.08 113.72
|
||
|
41. A(C 6,C 2,H 12) 111.63 -0.000073 0.03 111.66
|
||
|
42. A(H 13,C 3,H 14) 107.67 -0.000075 0.10 107.77
|
||
|
43. A(C 4,C 3,H 14) 111.66 -0.000065 0.13 111.79
|
||
|
44. A(C 2,C 3,H 14) 111.64 -0.000014 -0.04 111.60
|
||
|
45. A(C 2,C 3,H 13) 109.92 0.000125 -0.07 109.84
|
||
|
46. A(C 2,C 3,C 4) 106.21 -0.000107 0.00 106.21
|
||
|
47. A(C 4,C 3,H 13) 109.75 0.000146 -0.14 109.61
|
||
|
48. A(C 3,C 4,H 15) 112.16 0.000007 0.03 112.20
|
||
|
49. A(H 15,C 4,H 16) 108.06 -0.000027 0.06 108.12
|
||
|
50. A(C 5,C 4,H 16) 110.01 0.000081 -0.08 109.93
|
||
|
51. A(C 3,C 4,H 16) 110.63 -0.000000 0.01 110.64
|
||
|
52. A(C 5,C 4,H 15) 112.41 -0.000054 0.07 112.48
|
||
|
53. A(C 3,C 4,C 5) 103.55 -0.000003 -0.10 103.45
|
||
|
54. A(C 4,C 5,C 6) 104.03 -0.000124 -0.01 104.03
|
||
|
55. A(H 17,C 5,H 18) 108.14 -0.000070 0.07 108.21
|
||
|
56. A(C 6,C 5,H 18) 112.36 -0.000022 0.03 112.39
|
||
|
57. A(C 4,C 5,H 18) 112.73 -0.000041 0.15 112.88
|
||
|
58. A(C 6,C 5,H 17) 109.75 0.000155 -0.14 109.62
|
||
|
59. A(C 4,C 5,H 17) 109.77 0.000115 -0.12 109.65
|
||
|
60. A(C 5,C 6,C 7) 113.63 -0.000201 0.08 113.72
|
||
|
61. A(C 5,C 6,H 19) 110.43 0.000053 -0.02 110.41
|
||
|
62. A(C 2,C 6,H 19) 111.63 -0.000075 0.04 111.66
|
||
|
63. A(C 2,C 6,C 7) 105.94 0.000038 -0.05 105.90
|
||
|
64. A(C 2,C 6,C 5) 105.23 0.000098 -0.05 105.17
|
||
|
65. A(C 7,C 6,H 19) 109.85 0.000082 -0.01 109.84
|
||
|
66. A(H 20,C 7,H 21) 107.67 -0.000078 0.11 107.77
|
||
|
67. A(C 0,C 7,C 6) 106.22 -0.000109 -0.00 106.21
|
||
|
68. A(C 6,C 7,H 21) 111.63 -0.000012 -0.03 111.60
|
||
|
69. A(C 0,C 7,H 21) 111.64 -0.000072 0.15 111.79
|
||
|
70. A(C 6,C 7,H 20) 109.93 0.000129 -0.08 109.85
|
||
|
71. A(C 0,C 7,H 20) 109.76 0.000152 -0.15 109.62
|
||
|
72. D(H 10,C 1,C 0,C 7) -78.15 -0.000061 0.52 -77.64
|
||
|
73. D(H 11,C 1,C 0,C 7) 161.24 -0.000024 0.41 161.65
|
||
|
74. D(C 2,C 1,C 0,C 7) 39.24 0.000105 0.29 39.53
|
||
|
75. D(C 2,C 1,C 0,H 8) -79.02 0.000067 0.36 -78.66
|
||
|
76. D(C 2,C 1,C 0,H 9) 160.51 0.000079 0.30 160.81
|
||
|
77. D(H 10,C 1,C 0,H 9) 43.12 -0.000088 0.52 43.64
|
||
|
78. D(H 11,C 1,C 0,H 8) 42.97 -0.000063 0.48 43.45
|
||
|
79. D(H 10,C 1,C 0,H 8) 163.58 -0.000100 0.58 164.16
|
||
|
80. D(H 11,C 1,C 0,H 9) -77.49 -0.000051 0.41 -77.08
|
||
|
81. D(C 6,C 2,C 1,H 10) 84.33 0.000076 -0.33 84.00
|
||
|
82. D(C 3,C 2,C 1,H 11) -39.86 0.000083 -0.36 -40.22
|
||
|
83. D(C 3,C 2,C 1,C 0) 82.37 -0.000066 -0.16 82.21
|
||
|
84. D(C 6,C 2,C 1,C 0) -33.09 -0.000071 -0.11 -33.20
|
||
|
85. D(C 6,C 2,C 1,H 11) -155.32 0.000078 -0.31 -155.63
|
||
|
86. D(C 3,C 2,C 1,H 10) -160.21 0.000081 -0.38 -160.59
|
||
|
87. D(H 12,C 2,C 1,H 10) -36.27 0.000077 -0.33 -36.60
|
||
|
88. D(H 12,C 2,C 1,H 11) 84.08 0.000079 -0.31 83.77
|
||
|
89. D(H 12,C 2,C 1,C 0) -153.69 -0.000070 -0.11 -153.80
|
||
|
90. D(H 14,C 3,C 2,C 6) 132.00 -0.000072 0.44 132.44
|
||
|
91. D(H 14,C 3,C 2,C 1) 16.96 -0.000110 0.49 17.45
|
||
|
92. D(H 13,C 3,C 2,H 12) 12.12 -0.000113 0.50 12.62
|
||
|
93. D(H 13,C 3,C 2,C 6) -108.59 -0.000092 0.49 -108.10
|
||
|
94. D(H 13,C 3,C 2,C 1) 136.37 -0.000130 0.55 136.92
|
||
|
95. D(C 4,C 3,C 2,C 6) 10.07 0.000086 0.29 10.36
|
||
|
96. D(C 4,C 3,C 2,H 12) 130.78 0.000065 0.30 131.08
|
||
|
97. D(H 14,C 3,C 2,H 12) -107.30 -0.000092 0.45 -106.84
|
||
|
98. D(C 4,C 3,C 2,C 1) -104.97 0.000048 0.34 -104.62
|
||
|
99. D(C 5,C 4,C 3,C 2) -30.45 -0.000128 -0.34 -30.79
|
||
|
100. D(C 5,C 4,C 3,H 13) 88.32 0.000036 -0.50 87.82
|
||
|
101. D(C 5,C 4,C 3,H 14) -152.36 -0.000002 -0.38 -152.74
|
||
|
102. D(H 16,C 4,C 3,H 14) -34.53 0.000090 -0.52 -35.05
|
||
|
103. D(H 16,C 4,C 3,H 13) -153.85 0.000129 -0.65 -154.49
|
||
|
104. D(H 16,C 4,C 3,C 2) 87.38 -0.000035 -0.49 86.90
|
||
|
105. D(H 15,C 4,C 3,H 14) 86.20 0.000061 -0.42 85.79
|
||
|
106. D(H 15,C 4,C 3,H 13) -33.11 0.000099 -0.54 -33.65
|
||
|
107. D(H 15,C 4,C 3,C 2) -151.88 -0.000065 -0.38 -152.26
|
||
|
108. D(H 18,C 5,C 4,H 16) 43.02 -0.000064 0.46 43.49
|
||
|
109. D(H 18,C 5,C 4,H 15) -77.44 -0.000050 0.40 -77.05
|
||
|
110. D(H 18,C 5,C 4,C 3) 161.29 -0.000028 0.38 161.67
|
||
|
111. D(H 17,C 5,C 4,H 16) 163.63 -0.000101 0.57 164.21
|
||
|
112. D(H 17,C 5,C 4,H 15) 43.17 -0.000087 0.51 43.67
|
||
|
113. D(H 17,C 5,C 4,C 3) -78.10 -0.000064 0.49 -77.61
|
||
|
114. D(C 6,C 5,C 4,C 3) 39.28 0.000102 0.27 39.56
|
||
|
115. D(C 6,C 5,C 4,H 16) -78.98 0.000066 0.35 -78.62
|
||
|
116. D(C 6,C 5,C 4,H 15) 160.56 0.000080 0.29 160.84
|
||
|
117. D(H 19,C 6,C 5,H 17) -36.31 0.000073 -0.31 -36.62
|
||
|
118. D(H 19,C 6,C 5,C 4) -153.71 -0.000066 -0.10 -153.81
|
||
|
119. D(C 7,C 6,C 5,H 18) -39.90 0.000075 -0.34 -40.24
|
||
|
120. D(C 7,C 6,C 5,C 4) 82.34 -0.000067 -0.14 82.20
|
||
|
121. D(C 2,C 6,C 5,H 18) -155.36 0.000072 -0.29 -155.65
|
||
|
122. D(C 2,C 6,C 5,H 17) 84.29 0.000069 -0.31 83.98
|
||
|
123. D(C 2,C 6,C 5,C 4) -33.11 -0.000070 -0.10 -33.21
|
||
|
124. D(H 19,C 6,C 2,H 12) 14.39 0.000012 -0.14 14.25
|
||
|
125. D(H 19,C 6,C 2,C 3) 133.93 0.000092 -0.16 133.77
|
||
|
126. D(H 19,C 6,C 2,C 1) -105.41 -0.000072 -0.12 -105.52
|
||
|
127. D(C 7,C 6,C 2,H 12) 133.93 0.000093 -0.16 133.77
|
||
|
128. D(C 7,C 6,C 2,C 3) -106.53 0.000173 -0.17 -106.70
|
||
|
129. D(C 7,C 6,C 5,H 17) -160.25 0.000072 -0.36 -160.61
|
||
|
130. D(C 7,C 6,C 2,C 1) 14.14 0.000009 -0.13 14.00
|
||
|
131. D(C 5,C 6,C 2,H 12) -105.41 -0.000071 -0.11 -105.53
|
||
|
132. D(C 5,C 6,C 2,C 3) 14.13 0.000010 -0.13 14.00
|
||
|
133. D(H 19,C 6,C 5,H 18) 84.05 0.000076 -0.30 83.75
|
||
|
134. D(C 5,C 6,C 2,C 1) 134.79 -0.000155 -0.09 134.70
|
||
|
135. D(H 21,C 7,C 6,H 19) -107.36 -0.000101 0.49 -106.87
|
||
|
136. D(H 21,C 7,C 6,C 5) 16.90 -0.000116 0.52 17.43
|
||
|
137. D(H 20,C 7,C 6,H 19) 12.05 -0.000122 0.54 12.59
|
||
|
138. D(H 20,C 7,C 6,C 5) 136.32 -0.000136 0.58 136.89
|
||
|
139. D(H 20,C 7,C 6,C 2) -108.65 -0.000099 0.53 -108.12
|
||
|
140. D(C 0,C 7,C 6,C 5) -105.00 0.000050 0.36 -104.64
|
||
|
141. D(C 0,C 7,C 6,C 2) 10.04 0.000088 0.31 10.34
|
||
|
142. D(H 21,C 7,C 0,H 9) 86.27 0.000063 -0.44 85.83
|
||
|
143. D(H 21,C 7,C 0,H 8) -34.46 0.000091 -0.54 -35.00
|
||
|
144. D(H 21,C 7,C 0,C 1) -152.29 -0.000002 -0.41 -152.71
|
||
|
145. D(C 0,C 7,C 6,H 19) 130.74 0.000064 0.32 131.06
|
||
|
146. D(H 20,C 7,C 0,H 9) -33.04 0.000107 -0.57 -33.61
|
||
|
147. D(H 20,C 7,C 0,H 8) -153.77 0.000134 -0.67 -154.44
|
||
|
148. D(H 20,C 7,C 0,C 1) 88.40 0.000041 -0.54 87.86
|
||
|
149. D(H 21,C 7,C 6,C 2) 131.94 -0.000078 0.47 132.41
|
||
|
150. D(C 6,C 7,C 0,H 9) -151.83 -0.000064 -0.39 -152.22
|
||
|
151. D(C 6,C 7,C 0,H 8) 87.44 -0.000037 -0.50 86.94
|
||
|
152. D(C 6,C 7,C 0,C 1) -30.40 -0.000130 -0.37 -30.76
|
||
|
----------------------------------------------------------------------------
|
||
|
|
||
|
*************************************************************
|
||
|
* GEOMETRY OPTIMIZATION CYCLE 5 *
|
||
|
*************************************************************
|
||
|
---------------------------------
|
||
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
---------------------------------
|
||
|
C -1.679506 0.109965 0.845350
|
||
|
C -1.487907 -1.014891 -0.165490
|
||
|
C -0.088461 -0.769531 -0.732743
|
||
|
C 1.045298 -1.324031 0.152235
|
||
|
C 1.674171 -0.115440 0.847637
|
||
|
C 1.484310 1.012056 -0.160594
|
||
|
C 0.085683 0.768292 -0.730515
|
||
|
C -1.049284 1.320426 0.154403
|
||
|
H -1.149225 -0.125125 1.768088
|
||
|
H -2.728516 0.275701 1.090181
|
||
|
H -2.228031 -0.922067 -0.962812
|
||
|
H -1.588094 -2.005009 0.278512
|
||
|
H -0.008091 -1.182838 -1.740143
|
||
|
H 1.792681 -1.818304 -0.469956
|
||
|
H 0.673286 -2.055248 0.869460
|
||
|
H 2.722660 -0.281771 1.094218
|
||
|
H 1.141890 0.117227 1.769860
|
||
|
H 2.225618 0.921062 -0.957034
|
||
|
H 1.583975 2.001035 0.286042
|
||
|
H 0.006702 1.184357 -1.736891
|
||
|
H -1.795546 1.816846 -0.467384
|
||
|
H -0.678084 2.049339 0.874415
|
||
|
|
||
|
----------------------------
|
||
|
CARTESIAN COORDINATES (A.U.)
|
||
|
----------------------------
|
||
|
NO LB ZA FRAG MASS X Y Z
|
||
|
0 C 6.0000 0 12.011 -3.173807 0.207803 1.597480
|
||
|
1 C 6.0000 0 12.011 -2.811737 -1.917866 -0.312730
|
||
|
2 C 6.0000 0 12.011 -0.167166 -1.454202 -1.384683
|
||
|
3 C 6.0000 0 12.011 1.975326 -2.502056 0.287682
|
||
|
4 C 6.0000 0 12.011 3.163725 -0.218150 1.601802
|
||
|
5 C 6.0000 0 12.011 2.804939 1.912509 -0.303478
|
||
|
6 C 6.0000 0 12.011 0.161917 1.451861 -1.380472
|
||
|
7 C 6.0000 0 12.011 -1.982859 2.495244 0.291779
|
||
|
8 H 1.0000 0 1.008 -2.171721 -0.236452 3.341202
|
||
|
9 H 1.0000 0 1.008 -5.156147 0.520999 2.060143
|
||
|
10 H 1.0000 0 1.008 -4.210369 -1.742454 -1.819450
|
||
|
11 H 1.0000 0 1.008 -3.001063 -3.788918 0.526310
|
||
|
12 H 1.0000 0 1.008 -0.015289 -2.235239 -3.288394
|
||
|
13 H 1.0000 0 1.008 3.387677 -3.436097 -0.888088
|
||
|
14 H 1.0000 0 1.008 1.272326 -3.883857 1.643041
|
||
|
15 H 1.0000 0 1.008 5.145082 -0.532469 2.067772
|
||
|
16 H 1.0000 0 1.008 2.157860 0.221526 3.344551
|
||
|
17 H 1.0000 0 1.008 4.205809 1.740555 -1.808531
|
||
|
18 H 1.0000 0 1.008 2.993278 3.781407 0.540541
|
||
|
19 H 1.0000 0 1.008 0.012665 2.238111 -3.282248
|
||
|
20 H 1.0000 0 1.008 -3.393091 3.433342 -0.883228
|
||
|
21 H 1.0000 0 1.008 -1.281392 3.872690 1.652405
|
||
|
|
||
|
-----------------------------------------------------------
|
||
|
| ===================== |
|
||
|
| x T B |
|
||
|
| ===================== |
|
||
|
| S. Grimme |
|
||
|
| Mulliken Center for Theoretical Chemistry |
|
||
|
| University of Bonn |
|
||
|
| Aditya W. Sakti |
|
||
|
| Departemen Kimia |
|
||
|
| Universitas Pertamina |
|
||
|
-----------------------------------------------------------
|
||
|
|
||
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
|
||
|
|
||
|
xtb is free software: you can redistribute it and/or modify it under
|
||
|
the terms of the GNU Lesser General Public License as published by
|
||
|
the Free Software Foundation, either version 3 of the License, or
|
||
|
(at your option) any later version.
|
||
|
|
||
|
xtb is distributed in the hope that it will be useful,
|
||
|
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||
|
GNU Lesser General Public License for more details.
|
||
|
|
||
|
Cite this work as:
|
||
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
|
||
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
|
||
|
e01493. DOI: 10.1002/wcms.1493
|
||
|
|
||
|
for GFN2-xTB:
|
||
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
|
||
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
|
||
|
for GFN1-xTB:
|
||
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
|
||
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
|
||
|
for GFN0-xTB:
|
||
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
|
||
|
DOI: 10.26434/chemrxiv.8326202.v1
|
||
|
for GFN-FF:
|
||
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
|
||
|
DOI: 10.1002/anie.202004239
|
||
|
|
||
|
for ALPB and GBSA implicit solvation:
|
||
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
|
||
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
|
||
|
|
||
|
for DFT-D4:
|
||
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
|
||
|
147, 034112. DOI: 10.1063/1.4993215
|
||
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
|
||
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
|
||
|
DOI: 10.1063/1.5090222
|
||
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
|
||
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
|
||
|
|
||
|
for sTDA-xTB:
|
||
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
|
||
|
DOI: 10.1063/1.4959605
|
||
|
|
||
|
in the mass-spec context:
|
||
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
|
||
|
DOI: 10.1039/c7sc00601b
|
||
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
|
||
|
DOI: 10.1021/acsomega.9b02011
|
||
|
|
||
|
for metadynamics refer to:
|
||
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
|
||
|
DOI: 10.1021/acs.jctc.9b00143
|
||
|
|
||
|
for SPH calculations refer to:
|
||
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
|
||
|
DOI: 10.1021/acs.jctc.0c01306
|
||
|
|
||
|
with help from (in alphabetical order)
|
||
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
|
||
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman
|
||
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
|
||
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher
|
||
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber
|
||
|
|
||
|
* started run on 2022/07/20 at 10:52:00.860
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| Calculation Setup |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
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
|
||
|
hostname : compute
|
||
|
calculation namespace : cmmd
|
||
|
coordinate file : cmmd_XTB.xyz
|
||
|
number of atoms : 22
|
||
|
number of electrons : 46
|
||
|
charge : 0
|
||
|
spin : 0.0
|
||
|
first test random number : 0.73685302219153
|
||
|
|
||
|
ID Z sym. atoms
|
||
|
1 6 C 1-8
|
||
|
2 1 H 9-22
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| G F N 2 - x T B |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Reference 10.1021/acs.jctc.8b01176
|
||
|
* Hamiltonian:
|
||
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
|
||
|
zeta-weighting 0.500000
|
||
|
* Dispersion:
|
||
|
s8 2.700000
|
||
|
a1 0.520000
|
||
|
a2 5.000000
|
||
|
s9 5.000000
|
||
|
* Repulsion:
|
||
|
kExp 1.500000 1.000000
|
||
|
rExp 1.000000
|
||
|
* Coulomb:
|
||
|
alpha 2.000000
|
||
|
third order shell-resolved
|
||
|
anisotropic true
|
||
|
a3 3.000000
|
||
|
a5 4.000000
|
||
|
cn-shift 1.200000
|
||
|
cn-exp 4.000000
|
||
|
max-rad 5.000000
|
||
|
|
||
|
q/qsh data taken from xtbrestart
|
||
|
CAMM data taken from xtbrestart
|
||
|
|
||
|
...................................................
|
||
|
: SETUP :
|
||
|
:.................................................:
|
||
|
: # basis functions 46 :
|
||
|
: # atomic orbitals 46 :
|
||
|
: # shells 30 :
|
||
|
: # electrons 46 :
|
||
|
: max. iterations 250 :
|
||
|
: Hamiltonian GFN2-xTB :
|
||
|
: restarted? true :
|
||
|
: GBSA solvation false :
|
||
|
: PC potential false :
|
||
|
: electronic temp. 300.0000000 K :
|
||
|
: accuracy 1.0000000 :
|
||
|
: -> integral cutoff 0.2500000E+02 :
|
||
|
: -> integral neglect 0.1000000E-07 :
|
||
|
: -> 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 -24.6537738 -0.246538E+02 0.203E-02 12.19 0.0 T
|
||
|
2 -24.6537739 -0.100095E-06 0.121E-02 12.19 1.8 T
|
||
|
3 -24.6537739 -0.228630E-08 0.980E-04 12.19 21.8 T
|
||
|
4 -24.6537739 -0.110728E-07 0.342E-04 12.19 62.4 T
|
||
|
|
||
|
*** convergence criteria satisfied after 4 iterations ***
|
||
|
|
||
|
# Occupation Energy/Eh Energy/eV
|
||
|
-------------------------------------------------------------
|
||
|
1 2.0000 -0.6385953 -17.3771
|
||
|
... ... ... ...
|
||
|
17 2.0000 -0.4408468 -11.9961
|
||
|
18 2.0000 -0.4297303 -11.6936
|
||
|
19 2.0000 -0.4269914 -11.6190
|
||
|
20 2.0000 -0.4224098 -11.4944
|
||
|
21 2.0000 -0.4195990 -11.4179
|
||
|
22 2.0000 -0.4153101 -11.3012
|
||
|
23 2.0000 -0.4080606 -11.1039 (HOMO)
|
||
|
24 0.0398303 1.0838 (LUMO)
|
||
|
25 0.0510820 1.3900
|
||
|
26 0.0617675 1.6808
|
||
|
27 0.1034595 2.8153
|
||
|
28 0.1144367 3.1140
|
||
|
... ... ...
|
||
|
46 0.3576249 9.7315
|
||
|
-------------------------------------------------------------
|
||
|
HL-Gap 0.4478909 Eh 12.1877 eV
|
||
|
Fermi-level -0.1841151 Eh -5.0100 eV
|
||
|
|
||
|
SCC (total) 0 d, 0 h, 0 min, 0.011 sec
|
||
|
SCC setup ... 0 min, 0.000 sec ( 1.517%)
|
||
|
Dispersion ... 0 min, 0.000 sec ( 1.413%)
|
||
|
classical contributions ... 0 min, 0.000 sec ( 0.381%)
|
||
|
integral evaluation ... 0 min, 0.002 sec ( 19.503%)
|
||
|
iterations ... 0 min, 0.004 sec ( 33.618%)
|
||
|
molecular gradient ... 0 min, 0.005 sec ( 42.604%)
|
||
|
printout ... 0 min, 0.000 sec ( 0.910%)
|
||
|
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: SUMMARY ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: total energy -24.300678425297 Eh ::
|
||
|
:: gradient norm 0.001259964142 Eh/a0 ::
|
||
|
:: HOMO-LUMO gap 12.187732195288 eV ::
|
||
|
::.................................................::
|
||
|
:: SCC energy -24.653773915075 Eh ::
|
||
|
:: -> isotropic ES 0.003019446916 Eh ::
|
||
|
:: -> anisotropic ES 0.005946765300 Eh ::
|
||
|
:: -> anisotropic XC 0.013554138360 Eh ::
|
||
|
:: -> dispersion -0.016744060088 Eh ::
|
||
|
:: repulsion energy 0.353010489354 Eh ::
|
||
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
:: total charge -0.000000000000 e ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
||
|
|
||
|
Property printout bound to 'properties.out'
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| TOTAL ENERGY -24.300678425297 Eh |
|
||
|
| GRADIENT NORM 0.001259964142 Eh/α |
|
||
|
| HOMO-LUMO GAP 12.187732195288 eV |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
------------------------------------------------------------------------
|
||
|
* finished run on 2022/07/20 at 10:52:00.882
|
||
|
------------------------------------------------------------------------
|
||
|
total:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.021 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.021 sec
|
||
|
* ratio c/w: 0.976 speedup
|
||
|
SCF:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.011 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.011 sec
|
||
|
* ratio c/w: 0.955 speedup
|
||
|
|
||
|
|
||
|
------------------------- --------------------
|
||
|
FINAL SINGLE POINT ENERGY -24.300678425300
|
||
|
------------------------- --------------------
|
||
|
|
||
|
------------------------------------------------------------------------------
|
||
|
ORCA GEOMETRY RELAXATION STEP
|
||
|
------------------------------------------------------------------------------
|
||
|
|
||
|
Reading the OPT-File .... done
|
||
|
Getting information on internals .... done
|
||
|
Copying old internal coords+grads .... done
|
||
|
Making the new internal coordinates .... (new redundants).... done
|
||
|
Validating the new internal coordinates .... (new redundants).... done
|
||
|
Calculating the B-matrix .... done
|
||
|
Calculating the G,G- and P matrices .... done
|
||
|
Transforming gradient to internals .... done
|
||
|
Projecting the internal gradient .... done
|
||
|
Number of atoms .... 22
|
||
|
Number of internal coordinates .... 152
|
||
|
Current Energy .... -24.300678425 Eh
|
||
|
Current gradient norm .... 0.001259964 Eh/bohr
|
||
|
Maximum allowed component of the step .... 0.300
|
||
|
Current trust radius .... 0.300
|
||
|
Updating the Hessian (BFGS) .... done
|
||
|
Forming the augmented Hessian .... done
|
||
|
Diagonalizing the augmented Hessian .... done
|
||
|
Last element of RFO vector .... 0.999575039
|
||
|
Lowest eigenvalues of augmented Hessian:
|
||
|
-0.000007787 0.004124089 0.012501204 0.013559318 0.030388758
|
||
|
Length of the computed step .... 0.029162733
|
||
|
The final length of the internal step .... 0.029162733
|
||
|
Converting the step to cartesian space:
|
||
|
Initial RMS(Int)= 0.0023654100
|
||
|
Transforming coordinates:
|
||
|
Iter 0: RMS(Cart)= 0.0036185008 RMS(Int)= 0.0023652237
|
||
|
Iter 1: RMS(Cart)= 0.0000073617 RMS(Int)= 0.0000044627
|
||
|
Iter 2: RMS(Cart)= 0.0000000324 RMS(Int)= 0.0000000251
|
||
|
done
|
||
|
Storing new coordinates .... done
|
||
|
|
||
|
.--------------------.
|
||
|
----------------------|Geometry convergence|-------------------------
|
||
|
Item value Tolerance Converged
|
||
|
---------------------------------------------------------------------
|
||
|
Energy change -0.0000198910 0.0000050000 NO
|
||
|
RMS gradient 0.0000537914 0.0001000000 YES
|
||
|
MAX gradient 0.0001376788 0.0003000000 YES
|
||
|
RMS step 0.0023654100 0.0020000000 NO
|
||
|
MAX step 0.0057342618 0.0040000000 NO
|
||
|
........................................................
|
||
|
Max(Bonds) 0.0003 Max(Angles) 0.08
|
||
|
Max(Dihed) 0.33 Max(Improp) 0.00
|
||
|
---------------------------------------------------------------------
|
||
|
|
||
|
The optimization has not yet converged - more geometry cycles are needed
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------
|
||
|
Redundant Internal Coordinates
|
||
|
(Angstroem and degrees)
|
||
|
|
||
|
Definition Value dE/dq Step New-Value
|
||
|
----------------------------------------------------------------------------
|
||
|
1. B(C 1,C 0) 1.5244 0.000014 -0.0002 1.5242
|
||
|
2. B(C 2,C 1) 1.5298 0.000024 -0.0000 1.5298
|
||
|
3. B(C 3,C 2) 1.5414 0.000009 -0.0001 1.5413
|
||
|
4. B(C 4,C 3) 1.5296 -0.000007 -0.0003 1.5293
|
||
|
5. B(C 5,C 4) 1.5244 0.000018 -0.0002 1.5242
|
||
|
6. B(C 6,C 5) 1.5298 0.000018 -0.0000 1.5298
|
||
|
7. B(C 6,C 2) 1.5477 -0.000026 0.0001 1.5477
|
||
|
8. B(C 7,C 6) 1.5415 0.000007 -0.0001 1.5413
|
||
|
9. B(C 7,C 0) 1.5296 -0.000005 -0.0003 1.5294
|
||
|
10. B(H 8,C 0) 1.0899 -0.000032 0.0002 1.0901
|
||
|
11. B(H 9,C 0) 1.0899 0.000061 -0.0000 1.0899
|
||
|
12. B(H 10,C 1) 1.0918 -0.000021 0.0002 1.0920
|
||
|
13. B(H 11,C 1) 1.0897 0.000099 -0.0001 1.0897
|
||
|
14. B(H 12,C 2) 1.0919 0.000042 0.0000 1.0919
|
||
|
15. B(H 13,C 3) 1.0909 -0.000052 0.0002 1.0911
|
||
|
16. B(H 14,C 3) 1.0897 0.000130 -0.0001 1.0897
|
||
|
17. B(H 15,C 4) 1.0899 0.000058 -0.0000 1.0899
|
||
|
18. B(H 16,C 4) 1.0899 -0.000024 0.0001 1.0901
|
||
|
19. B(H 17,C 5) 1.0918 -0.000019 0.0002 1.0920
|
||
|
20. B(H 18,C 5) 1.0897 0.000098 -0.0001 1.0897
|
||
|
21. B(H 19,C 6) 1.0919 0.000043 0.0000 1.0919
|
||
|
22. B(H 20,C 7) 1.0909 -0.000061 0.0002 1.0911
|
||
|
23. B(H 21,C 7) 1.0897 0.000138 -0.0001 1.0897
|
||
|
24. A(C 1,C 0,H 9) 112.47 -0.000011 0.02 112.49
|
||
|
25. A(C 7,C 0,H 9) 112.19 -0.000013 0.01 112.20
|
||
|
26. A(C 1,C 0,H 8) 109.94 -0.000025 -0.01 109.93
|
||
|
27. A(H 8,C 0,H 9) 108.11 0.000041 -0.01 108.11
|
||
|
28. A(C 1,C 0,C 7) 103.45 0.000010 -0.03 103.42
|
||
|
29. A(C 7,C 0,H 8) 110.65 -0.000005 0.01 110.66
|
||
|
30. A(C 0,C 1,H 11) 112.87 0.000019 0.06 112.93
|
||
|
31. A(C 2,C 1,H 11) 112.39 -0.000073 0.05 112.44
|
||
|
32. A(C 0,C 1,H 10) 109.65 0.000023 -0.06 109.59
|
||
|
33. A(C 2,C 1,H 10) 109.61 0.000083 -0.08 109.54
|
||
|
34. A(C 0,C 1,C 2) 104.03 -0.000061 0.02 104.05
|
||
|
35. A(H 10,C 1,H 11) 108.21 0.000012 0.00 108.21
|
||
|
36. A(C 1,C 2,H 12) 110.41 0.000045 -0.03 110.38
|
||
|
37. A(C 1,C 2,C 6) 105.17 0.000026 -0.01 105.16
|
||
|
38. A(C 3,C 2,C 6) 105.89 -0.000012 -0.01 105.89
|
||
|
39. A(C 3,C 2,H 12) 109.84 0.000060 -0.03 109.81
|
||
|
40. A(C 1,C 2,C 3) 113.72 -0.000069 0.04 113.76
|
||
|
41. A(C 6,C 2,H 12) 111.67 -0.000059 0.04 111.70
|
||
|
42. A(H 13,C 3,H 14) 107.77 0.000032 0.00 107.78
|
||
|
43. A(C 4,C 3,H 14) 111.80 -0.000002 0.08 111.87
|
||
|
44. A(C 2,C 3,H 14) 111.60 -0.000129 0.06 111.67
|
||
|
45. A(C 2,C 3,H 13) 109.84 0.000106 -0.08 109.77
|
||
|
46. A(C 2,C 3,C 4) 106.21 -0.000020 0.00 106.21
|
||
|
47. A(C 4,C 3,H 13) 109.61 0.000017 -0.07 109.54
|
||
|
48. A(C 3,C 4,H 15) 112.20 -0.000012 0.01 112.21
|
||
|
49. A(H 15,C 4,H 16) 108.12 0.000042 -0.01 108.11
|
||
|
50. A(C 5,C 4,H 16) 109.93 -0.000033 -0.01 109.93
|
||
|
51. A(C 3,C 4,H 16) 110.64 -0.000007 0.01 110.65
|
||
|
52. A(C 5,C 4,H 15) 112.48 -0.000003 0.02 112.50
|
||
|
53. A(C 3,C 4,C 5) 103.44 0.000009 -0.03 103.42
|
||
|
54. A(C 4,C 5,C 6) 104.03 -0.000058 0.02 104.05
|
||
|
55. A(H 17,C 5,H 18) 108.21 0.000014 0.00 108.21
|
||
|
56. A(C 6,C 5,H 18) 112.39 -0.000076 0.05 112.44
|
||
|
57. A(C 4,C 5,H 18) 112.88 0.000021 0.06 112.93
|
||
|
58. A(C 6,C 5,H 17) 109.61 0.000084 -0.08 109.54
|
||
|
59. A(C 4,C 5,H 17) 109.65 0.000018 -0.06 109.59
|
||
|
60. A(C 5,C 6,C 7) 113.72 -0.000068 0.04 113.76
|
||
|
61. A(C 5,C 6,H 19) 110.41 0.000045 -0.03 110.38
|
||
|
62. A(C 2,C 6,H 19) 111.66 -0.000059 0.04 111.71
|
||
|
63. A(C 2,C 6,C 7) 105.90 -0.000012 -0.01 105.89
|
||
|
64. A(C 2,C 6,C 5) 105.17 0.000026 -0.01 105.16
|
||
|
65. A(C 7,C 6,H 19) 109.84 0.000059 -0.03 109.81
|
||
|
66. A(H 20,C 7,H 21) 107.77 0.000032 0.00 107.78
|
||
|
67. A(C 0,C 7,C 6) 106.21 -0.000021 0.00 106.21
|
||
|
68. A(C 6,C 7,H 21) 111.60 -0.000128 0.07 111.66
|
||
|
69. A(C 0,C 7,H 21) 111.79 -0.000005 0.08 111.87
|
||
|
70. A(C 6,C 7,H 20) 109.85 0.000104 -0.08 109.77
|
||
|
71. A(C 0,C 7,H 20) 109.62 0.000022 -0.08 109.54
|
||
|
72. D(H 10,C 1,C 0,C 7) -77.64 -0.000010 0.16 -77.48
|
||
|
73. D(H 11,C 1,C 0,C 7) 161.65 -0.000053 0.15 161.80
|
||
|
74. D(C 2,C 1,C 0,C 7) 39.53 0.000065 0.05 39.58
|
||
|
75. D(C 2,C 1,C 0,H 8) -78.66 0.000077 0.06 -78.60
|
||
|
76. D(C 2,C 1,C 0,H 9) 160.81 0.000049 0.06 160.87
|
||
|
77. D(H 10,C 1,C 0,H 9) 43.64 -0.000025 0.17 43.80
|
||
|
78. D(H 11,C 1,C 0,H 8) 43.45 -0.000041 0.17 43.62
|
||
|
79. D(H 10,C 1,C 0,H 8) 164.16 0.000002 0.17 164.33
|
||
|
80. D(H 11,C 1,C 0,H 9) -77.08 -0.000069 0.16 -76.91
|
||
|
81. D(C 6,C 2,C 1,H 10) 84.00 -0.000006 -0.05 83.96
|
||
|
82. D(C 3,C 2,C 1,H 11) -40.22 -0.000014 -0.05 -40.28
|
||
|
83. D(C 3,C 2,C 1,C 0) 82.21 -0.000072 0.06 82.27
|
||
|
84. D(C 6,C 2,C 1,C 0) -33.20 -0.000039 0.05 -33.15
|
||
|
85. D(C 6,C 2,C 1,H 11) -155.63 0.000019 -0.06 -155.69
|
||
|
86. D(C 3,C 2,C 1,H 10) -160.59 -0.000039 -0.04 -160.63
|
||
|
87. D(H 12,C 2,C 1,H 10) -36.60 0.000025 -0.07 -36.67
|
||
|
88. D(H 12,C 2,C 1,H 11) 83.77 0.000049 -0.09 83.68
|
||
|
89. D(H 12,C 2,C 1,C 0) -153.80 -0.000008 0.02 -153.77
|
||
|
90. D(H 14,C 3,C 2,C 6) 132.44 -0.000051 0.29 132.72
|
||
|
91. D(H 14,C 3,C 2,C 1) 17.45 -0.000040 0.28 17.73
|
||
|
92. D(H 13,C 3,C 2,H 12) 12.62 -0.000067 0.31 12.93
|
||
|
93. D(H 13,C 3,C 2,C 6) -108.10 -0.000023 0.28 -107.82
|
||
|
94. D(H 13,C 3,C 2,C 1) 136.92 -0.000012 0.27 137.19
|
||
|
95. D(C 4,C 3,C 2,C 6) 10.36 0.000041 0.15 10.51
|
||
|
96. D(C 4,C 3,C 2,H 12) 131.08 -0.000003 0.18 131.26
|
||
|
97. D(H 14,C 3,C 2,H 12) -106.85 -0.000095 0.31 -106.53
|
||
|
98. D(C 4,C 3,C 2,C 1) -104.62 0.000052 0.15 -104.48
|
||
|
99. D(C 5,C 4,C 3,C 2) -30.79 -0.000076 -0.12 -30.90
|
||
|
100. D(C 5,C 4,C 3,H 13) 87.82 0.000047 -0.25 87.58
|
||
|
101. D(C 5,C 4,C 3,H 14) -152.74 0.000097 -0.24 -152.98
|
||
|
102. D(H 16,C 4,C 3,H 14) -35.05 0.000061 -0.26 -35.31
|
||
|
103. D(H 16,C 4,C 3,H 13) -154.49 0.000011 -0.27 -154.76
|
||
|
104. D(H 16,C 4,C 3,C 2) 86.90 -0.000112 -0.14 86.76
|
||
|
105. D(H 15,C 4,C 3,H 14) 85.79 0.000102 -0.26 85.53
|
||
|
106. D(H 15,C 4,C 3,H 13) -33.65 0.000052 -0.26 -33.91
|
||
|
107. D(H 15,C 4,C 3,C 2) -152.26 -0.000071 -0.13 -152.39
|
||
|
108. D(H 18,C 5,C 4,H 16) 43.49 -0.000038 0.15 43.64
|
||
|
109. D(H 18,C 5,C 4,H 15) -77.04 -0.000067 0.15 -76.89
|
||
|
110. D(H 18,C 5,C 4,C 3) 161.67 -0.000057 0.15 161.82
|
||
|
111. D(H 17,C 5,C 4,H 16) 164.21 0.000006 0.15 164.36
|
||
|
112. D(H 17,C 5,C 4,H 15) 43.67 -0.000023 0.15 43.83
|
||
|
113. D(H 17,C 5,C 4,C 3) -77.61 -0.000013 0.15 -77.47
|
||
|
114. D(C 6,C 5,C 4,C 3) 39.56 0.000062 0.04 39.60
|
||
|
115. D(C 6,C 5,C 4,H 16) -78.62 0.000081 0.05 -78.58
|
||
|
116. D(C 6,C 5,C 4,H 15) 160.84 0.000052 0.05 160.89
|
||
|
117. D(H 19,C 6,C 5,H 17) -36.62 0.000022 -0.06 -36.68
|
||
|
118. D(H 19,C 6,C 5,C 4) -153.81 -0.000007 0.03 -153.78
|
||
|
119. D(C 7,C 6,C 5,H 18) -40.24 -0.000015 -0.05 -40.28
|
||
|
120. D(C 7,C 6,C 5,C 4) 82.20 -0.000070 0.06 82.26
|
||
|
121. D(C 2,C 6,C 5,H 18) -155.65 0.000018 -0.06 -155.70
|
||
|
122. D(C 2,C 6,C 5,H 17) 83.98 -0.000009 -0.04 83.94
|
||
|
123. D(C 2,C 6,C 5,C 4) -33.21 -0.000037 0.05 -33.16
|
||
|
124. D(H 19,C 6,C 2,H 12) 14.25 0.000011 -0.13 14.11
|
||
|
125. D(H 19,C 6,C 2,C 3) 133.77 0.000045 -0.15 133.62
|
||
|
126. D(H 19,C 6,C 2,C 1) -105.52 -0.000027 -0.11 -105.64
|
||
|
127. D(C 7,C 6,C 2,H 12) 133.77 0.000043 -0.15 133.62
|
||
|
128. D(C 7,C 6,C 2,C 3) -106.70 0.000077 -0.17 -106.87
|
||
|
129. D(C 7,C 6,C 5,H 17) -160.61 -0.000041 -0.03 -160.64
|
||
|
130. D(C 7,C 6,C 2,C 1) 14.00 0.000005 -0.13 13.87
|
||
|
131. D(C 5,C 6,C 2,H 12) -105.53 -0.000027 -0.11 -105.64
|
||
|
132. D(C 5,C 6,C 2,C 3) 14.00 0.000006 -0.13 13.87
|
||
|
133. D(H 19,C 6,C 5,H 18) 83.75 0.000048 -0.08 83.67
|
||
|
134. D(C 5,C 6,C 2,C 1) 134.70 -0.000065 -0.09 134.61
|
||
|
135. D(H 21,C 7,C 6,H 19) -106.87 -0.000097 0.33 -106.54
|
||
|
136. D(H 21,C 7,C 6,C 5) 17.43 -0.000042 0.29 17.72
|
||
|
137. D(H 20,C 7,C 6,H 19) 12.60 -0.000070 0.32 12.92
|
||
|
138. D(H 20,C 7,C 6,C 5) 136.89 -0.000014 0.29 137.18
|
||
|
139. D(H 20,C 7,C 6,C 2) -108.12 -0.000025 0.29 -107.83
|
||
|
140. D(C 0,C 7,C 6,C 5) -104.64 0.000054 0.15 -104.49
|
||
|
141. D(C 0,C 7,C 6,C 2) 10.34 0.000043 0.16 10.50
|
||
|
142. D(H 21,C 7,C 0,H 9) 85.83 0.000107 -0.27 85.56
|
||
|
143. D(H 21,C 7,C 0,H 8) -35.00 0.000067 -0.28 -35.28
|
||
|
144. D(H 21,C 7,C 0,C 1) -152.71 0.000093 -0.26 -152.96
|
||
|
145. D(C 0,C 7,C 6,H 19) 131.06 -0.000001 0.19 131.25
|
||
|
146. D(H 20,C 7,C 0,H 9) -33.61 0.000055 -0.28 -33.88
|
||
|
147. D(H 20,C 7,C 0,H 8) -154.44 0.000016 -0.28 -154.72
|
||
|
148. D(H 20,C 7,C 0,C 1) 87.86 0.000042 -0.26 87.59
|
||
|
149. D(H 21,C 7,C 6,C 2) 132.41 -0.000052 0.30 132.71
|
||
|
150. D(C 6,C 7,C 0,H 9) -152.22 -0.000067 -0.14 -152.37
|
||
|
151. D(C 6,C 7,C 0,H 8) 86.94 -0.000106 -0.15 86.79
|
||
|
152. D(C 6,C 7,C 0,C 1) -30.76 -0.000081 -0.13 -30.89
|
||
|
----------------------------------------------------------------------------
|
||
|
|
||
|
*************************************************************
|
||
|
* GEOMETRY OPTIMIZATION CYCLE 6 *
|
||
|
*************************************************************
|
||
|
---------------------------------
|
||
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
---------------------------------
|
||
|
C -1.679004 0.111083 0.846262
|
||
|
C -1.487774 -1.014271 -0.163796
|
||
|
C -0.088697 -0.769539 -0.732111
|
||
|
C 1.046183 -1.324330 0.151061
|
||
|
C 1.673727 -0.116588 0.848520
|
||
|
C 1.484164 1.011456 -0.158851
|
||
|
C 0.085921 0.768309 -0.729871
|
||
|
C -1.050218 1.320713 0.153178
|
||
|
H -1.147302 -0.123035 1.768607
|
||
|
H -2.727718 0.276560 1.092502
|
||
|
H -2.227597 -0.919980 -0.961478
|
||
|
H -1.589297 -2.004506 0.279483
|
||
|
H -0.009687 -1.183453 -1.739420
|
||
|
H 1.794361 -1.814113 -0.474068
|
||
|
H 0.677052 -2.059360 0.865783
|
||
|
H 2.721959 -0.282692 1.096332
|
||
|
H 1.140182 0.115087 1.770437
|
||
|
H 2.225163 0.919161 -0.955679
|
||
|
H 1.585116 2.000505 0.287191
|
||
|
H 0.008358 1.185007 -1.736149
|
||
|
H -1.797349 1.812418 -0.471664
|
||
|
H -0.682013 2.053620 0.870572
|
||
|
|
||
|
----------------------------
|
||
|
CARTESIAN COORDINATES (A.U.)
|
||
|
----------------------------
|
||
|
NO LB ZA FRAG MASS X Y Z
|
||
|
0 C 6.0000 0 12.011 -3.172858 0.209917 1.599203
|
||
|
1 C 6.0000 0 12.011 -2.811486 -1.916695 -0.309529
|
||
|
2 C 6.0000 0 12.011 -0.167614 -1.454219 -1.383488
|
||
|
3 C 6.0000 0 12.011 1.977000 -2.502620 0.285464
|
||
|
4 C 6.0000 0 12.011 3.162885 -0.220319 1.603471
|
||
|
5 C 6.0000 0 12.011 2.804663 1.911374 -0.300185
|
||
|
6 C 6.0000 0 12.011 0.162368 1.451893 -1.379257
|
||
|
7 C 6.0000 0 12.011 -1.984624 2.495787 0.289465
|
||
|
8 H 1.0000 0 1.008 -2.168086 -0.232503 3.342183
|
||
|
9 H 1.0000 0 1.008 -5.154640 0.522622 2.064529
|
||
|
10 H 1.0000 0 1.008 -4.209548 -1.738510 -1.816930
|
||
|
11 H 1.0000 0 1.008 -3.003337 -3.787968 0.528146
|
||
|
12 H 1.0000 0 1.008 -0.018305 -2.236403 -3.287028
|
||
|
13 H 1.0000 0 1.008 3.390851 -3.428178 -0.895858
|
||
|
14 H 1.0000 0 1.008 1.279443 -3.891627 1.636094
|
||
|
15 H 1.0000 0 1.008 5.143757 -0.534210 2.071767
|
||
|
16 H 1.0000 0 1.008 2.154631 0.217483 3.345640
|
||
|
17 H 1.0000 0 1.008 4.204948 1.736963 -1.805972
|
||
|
18 H 1.0000 0 1.008 2.995436 3.780407 0.542712
|
||
|
19 H 1.0000 0 1.008 0.015794 2.239338 -3.280846
|
||
|
20 H 1.0000 0 1.008 -3.396497 3.424973 -0.891316
|
||
|
21 H 1.0000 0 1.008 -1.288819 3.880779 1.645143
|
||
|
|
||
|
-----------------------------------------------------------
|
||
|
| ===================== |
|
||
|
| x T B |
|
||
|
| ===================== |
|
||
|
| S. Grimme |
|
||
|
| Mulliken Center for Theoretical Chemistry |
|
||
|
| University of Bonn |
|
||
|
| Aditya W. Sakti |
|
||
|
| Departemen Kimia |
|
||
|
| Universitas Pertamina |
|
||
|
-----------------------------------------------------------
|
||
|
|
||
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
|
||
|
|
||
|
xtb is free software: you can redistribute it and/or modify it under
|
||
|
the terms of the GNU Lesser General Public License as published by
|
||
|
the Free Software Foundation, either version 3 of the License, or
|
||
|
(at your option) any later version.
|
||
|
|
||
|
xtb is distributed in the hope that it will be useful,
|
||
|
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||
|
GNU Lesser General Public License for more details.
|
||
|
|
||
|
Cite this work as:
|
||
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
|
||
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
|
||
|
e01493. DOI: 10.1002/wcms.1493
|
||
|
|
||
|
for GFN2-xTB:
|
||
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
|
||
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
|
||
|
for GFN1-xTB:
|
||
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
|
||
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
|
||
|
for GFN0-xTB:
|
||
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
|
||
|
DOI: 10.26434/chemrxiv.8326202.v1
|
||
|
for GFN-FF:
|
||
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
|
||
|
DOI: 10.1002/anie.202004239
|
||
|
|
||
|
for ALPB and GBSA implicit solvation:
|
||
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
|
||
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
|
||
|
|
||
|
for DFT-D4:
|
||
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
|
||
|
147, 034112. DOI: 10.1063/1.4993215
|
||
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
|
||
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
|
||
|
DOI: 10.1063/1.5090222
|
||
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
|
||
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
|
||
|
|
||
|
for sTDA-xTB:
|
||
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
|
||
|
DOI: 10.1063/1.4959605
|
||
|
|
||
|
in the mass-spec context:
|
||
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
|
||
|
DOI: 10.1039/c7sc00601b
|
||
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
|
||
|
DOI: 10.1021/acsomega.9b02011
|
||
|
|
||
|
for metadynamics refer to:
|
||
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
|
||
|
DOI: 10.1021/acs.jctc.9b00143
|
||
|
|
||
|
for SPH calculations refer to:
|
||
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
|
||
|
DOI: 10.1021/acs.jctc.0c01306
|
||
|
|
||
|
with help from (in alphabetical order)
|
||
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
|
||
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman
|
||
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
|
||
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher
|
||
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber
|
||
|
|
||
|
* started run on 2022/07/20 at 10:52:00.985
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| Calculation Setup |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
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
|
||
|
hostname : compute
|
||
|
calculation namespace : cmmd
|
||
|
coordinate file : cmmd_XTB.xyz
|
||
|
number of atoms : 22
|
||
|
number of electrons : 46
|
||
|
charge : 0
|
||
|
spin : 0.0
|
||
|
first test random number : 0.26350486093241
|
||
|
|
||
|
ID Z sym. atoms
|
||
|
1 6 C 1-8
|
||
|
2 1 H 9-22
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| G F N 2 - x T B |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Reference 10.1021/acs.jctc.8b01176
|
||
|
* Hamiltonian:
|
||
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
|
||
|
zeta-weighting 0.500000
|
||
|
* Dispersion:
|
||
|
s8 2.700000
|
||
|
a1 0.520000
|
||
|
a2 5.000000
|
||
|
s9 5.000000
|
||
|
* Repulsion:
|
||
|
kExp 1.500000 1.000000
|
||
|
rExp 1.000000
|
||
|
* Coulomb:
|
||
|
alpha 2.000000
|
||
|
third order shell-resolved
|
||
|
anisotropic true
|
||
|
a3 3.000000
|
||
|
a5 4.000000
|
||
|
cn-shift 1.200000
|
||
|
cn-exp 4.000000
|
||
|
max-rad 5.000000
|
||
|
|
||
|
q/qsh data taken from xtbrestart
|
||
|
CAMM data taken from xtbrestart
|
||
|
|
||
|
...................................................
|
||
|
: SETUP :
|
||
|
:.................................................:
|
||
|
: # basis functions 46 :
|
||
|
: # atomic orbitals 46 :
|
||
|
: # shells 30 :
|
||
|
: # electrons 46 :
|
||
|
: max. iterations 250 :
|
||
|
: Hamiltonian GFN2-xTB :
|
||
|
: restarted? true :
|
||
|
: GBSA solvation false :
|
||
|
: PC potential false :
|
||
|
: electronic temp. 300.0000000 K :
|
||
|
: accuracy 1.0000000 :
|
||
|
: -> integral cutoff 0.2500000E+02 :
|
||
|
: -> integral neglect 0.1000000E-07 :
|
||
|
: -> 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 -24.6537707 -0.246538E+02 0.851E-03 12.19 0.0 T
|
||
|
2 -24.6537707 -0.929028E-08 0.505E-03 12.19 4.2 T
|
||
|
3 -24.6537707 -0.148486E-08 0.260E-04 12.19 82.0 T
|
||
|
4 -24.6537707 -0.326132E-09 0.113E-04 12.19 188.6 T
|
||
|
|
||
|
*** convergence criteria satisfied after 4 iterations ***
|
||
|
|
||
|
# Occupation Energy/Eh Energy/eV
|
||
|
-------------------------------------------------------------
|
||
|
1 2.0000 -0.6386266 -17.3779
|
||
|
... ... ... ...
|
||
|
17 2.0000 -0.4408941 -11.9973
|
||
|
18 2.0000 -0.4297770 -11.6948
|
||
|
19 2.0000 -0.4270191 -11.6198
|
||
|
20 2.0000 -0.4223597 -11.4930
|
||
|
21 2.0000 -0.4195709 -11.4171
|
||
|
22 2.0000 -0.4153229 -11.3015
|
||
|
23 2.0000 -0.4080127 -11.1026 (HOMO)
|
||
|
24 0.0400009 1.0885 (LUMO)
|
||
|
25 0.0511714 1.3924
|
||
|
26 0.0618785 1.6838
|
||
|
27 0.1033341 2.8119
|
||
|
28 0.1145116 3.1160
|
||
|
... ... ...
|
||
|
46 0.3573707 9.7246
|
||
|
-------------------------------------------------------------
|
||
|
HL-Gap 0.4480136 Eh 12.1911 eV
|
||
|
Fermi-level -0.1840059 Eh -5.0071 eV
|
||
|
|
||
|
SCC (total) 0 d, 0 h, 0 min, 0.021 sec
|
||
|
SCC setup ... 0 min, 0.000 sec ( 0.920%)
|
||
|
Dispersion ... 0 min, 0.000 sec ( 0.914%)
|
||
|
classical contributions ... 0 min, 0.000 sec ( 0.343%)
|
||
|
integral evaluation ... 0 min, 0.004 sec ( 17.018%)
|
||
|
iterations ... 0 min, 0.007 sec ( 31.461%)
|
||
|
molecular gradient ... 0 min, 0.010 sec ( 48.387%)
|
||
|
printout ... 0 min, 0.000 sec ( 0.899%)
|
||
|
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: SUMMARY ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: total energy -24.300683906957 Eh ::
|
||
|
:: gradient norm 0.000782857576 Eh/a0 ::
|
||
|
:: HOMO-LUMO gap 12.191071318017 eV ::
|
||
|
::.................................................::
|
||
|
:: SCC energy -24.653770686841 Eh ::
|
||
|
:: -> isotropic ES 0.003016515692 Eh ::
|
||
|
:: -> anisotropic ES 0.005942261780 Eh ::
|
||
|
:: -> anisotropic XC 0.013551425907 Eh ::
|
||
|
:: -> dispersion -0.016744008215 Eh ::
|
||
|
:: repulsion energy 0.353001768252 Eh ::
|
||
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
:: total charge 0.000000000000 e ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
||
|
|
||
|
Property printout bound to 'properties.out'
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| TOTAL ENERGY -24.300683906957 Eh |
|
||
|
| GRADIENT NORM 0.000782857576 Eh/α |
|
||
|
| HOMO-LUMO GAP 12.191071318017 eV |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
------------------------------------------------------------------------
|
||
|
* finished run on 2022/07/20 at 10:52:01.019
|
||
|
------------------------------------------------------------------------
|
||
|
total:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.034 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.033 sec
|
||
|
* ratio c/w: 0.983 speedup
|
||
|
SCF:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.022 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.021 sec
|
||
|
* ratio c/w: 0.973 speedup
|
||
|
|
||
|
|
||
|
------------------------- --------------------
|
||
|
FINAL SINGLE POINT ENERGY -24.300683906960
|
||
|
------------------------- --------------------
|
||
|
|
||
|
------------------------------------------------------------------------------
|
||
|
ORCA GEOMETRY RELAXATION STEP
|
||
|
------------------------------------------------------------------------------
|
||
|
|
||
|
Reading the OPT-File .... done
|
||
|
Getting information on internals .... done
|
||
|
Copying old internal coords+grads .... done
|
||
|
Making the new internal coordinates .... (new redundants).... done
|
||
|
Validating the new internal coordinates .... (new redundants).... done
|
||
|
Calculating the B-matrix .... done
|
||
|
Calculating the G,G- and P matrices .... done
|
||
|
Transforming gradient to internals .... done
|
||
|
Projecting the internal gradient .... done
|
||
|
Number of atoms .... 22
|
||
|
Number of internal coordinates .... 152
|
||
|
Current Energy .... -24.300683907 Eh
|
||
|
Current gradient norm .... 0.000782858 Eh/bohr
|
||
|
Maximum allowed component of the step .... 0.300
|
||
|
Current trust radius .... 0.300
|
||
|
Updating the Hessian (BFGS) .... done
|
||
|
Forming the augmented Hessian .... done
|
||
|
Diagonalizing the augmented Hessian .... done
|
||
|
Last element of RFO vector .... 0.999557082
|
||
|
Lowest eigenvalues of augmented Hessian:
|
||
|
-0.000004982 0.003106136 0.011007024 0.013556620 0.030389091
|
||
|
Length of the computed step .... 0.029772900
|
||
|
The final length of the internal step .... 0.029772900
|
||
|
Converting the step to cartesian space:
|
||
|
Initial RMS(Int)= 0.0024149011
|
||
|
Transforming coordinates:
|
||
|
Iter 0: RMS(Cart)= 0.0044401378 RMS(Int)= 0.0024148543
|
||
|
Iter 1: RMS(Cart)= 0.0000090764 RMS(Int)= 0.0000052011
|
||
|
Iter 2: RMS(Cart)= 0.0000000411 RMS(Int)= 0.0000000309
|
||
|
done
|
||
|
Storing new coordinates .... done
|
||
|
|
||
|
.--------------------.
|
||
|
----------------------|Geometry convergence|-------------------------
|
||
|
Item value Tolerance Converged
|
||
|
---------------------------------------------------------------------
|
||
|
Energy change -0.0000054817 0.0000050000 NO
|
||
|
RMS gradient 0.0000394595 0.0001000000 YES
|
||
|
MAX gradient 0.0001298509 0.0003000000 YES
|
||
|
RMS step 0.0024149011 0.0020000000 NO
|
||
|
MAX step 0.0063252952 0.0040000000 NO
|
||
|
........................................................
|
||
|
Max(Bonds) 0.0002 Max(Angles) 0.09
|
||
|
Max(Dihed) 0.36 Max(Improp) 0.00
|
||
|
---------------------------------------------------------------------
|
||
|
|
||
|
The optimization has not yet converged - more geometry cycles are needed
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------
|
||
|
Redundant Internal Coordinates
|
||
|
(Angstroem and degrees)
|
||
|
|
||
|
Definition Value dE/dq Step New-Value
|
||
|
----------------------------------------------------------------------------
|
||
|
1. B(C 1,C 0) 1.5242 -0.000068 -0.0000 1.5242
|
||
|
2. B(C 2,C 1) 1.5298 -0.000029 0.0001 1.5299
|
||
|
3. B(C 3,C 2) 1.5413 -0.000041 -0.0000 1.5413
|
||
|
4. B(C 4,C 3) 1.5293 -0.000106 -0.0001 1.5293
|
||
|
5. B(C 5,C 4) 1.5242 -0.000066 -0.0000 1.5242
|
||
|
6. B(C 6,C 5) 1.5298 -0.000033 0.0001 1.5299
|
||
|
7. B(C 6,C 2) 1.5477 -0.000007 0.0000 1.5477
|
||
|
8. B(C 7,C 6) 1.5413 -0.000044 -0.0000 1.5413
|
||
|
9. B(C 7,C 0) 1.5294 -0.000103 -0.0001 1.5293
|
||
|
10. B(H 8,C 0) 1.0901 0.000033 0.0000 1.0901
|
||
|
11. B(H 9,C 0) 1.0899 0.000062 -0.0001 1.0898
|
||
|
12. B(H 10,C 1) 1.0920 0.000039 0.0001 1.0921
|
||
|
13. B(H 11,C 1) 1.0897 0.000091 -0.0002 1.0895
|
||
|
14. B(H 12,C 2) 1.0919 0.000066 -0.0001 1.0918
|
||
|
15. B(H 13,C 3) 1.0911 0.000011 0.0001 1.0912
|
||
|
16. B(H 14,C 3) 1.0897 0.000123 -0.0002 1.0895
|
||
|
17. B(H 15,C 4) 1.0899 0.000060 -0.0001 1.0898
|
||
|
18. B(H 16,C 4) 1.0901 0.000039 0.0000 1.0901
|
||
|
19. B(H 17,C 5) 1.0920 0.000040 0.0001 1.0921
|
||
|
20. B(H 18,C 5) 1.0897 0.000090 -0.0002 1.0895
|
||
|
21. B(H 19,C 6) 1.0919 0.000068 -0.0001 1.0918
|
||
|
22. B(H 20,C 7) 1.0911 0.000003 0.0001 1.0912
|
||
|
23. B(H 21,C 7) 1.0897 0.000130 -0.0002 1.0895
|
||
|
24. A(C 1,C 0,H 9) 112.49 0.000003 0.01 112.51
|
||
|
25. A(C 7,C 0,H 9) 112.20 -0.000016 0.01 112.22
|
||
|
26. A(C 1,C 0,H 8) 109.93 -0.000047 0.02 109.95
|
||
|
27. A(H 8,C 0,H 9) 108.11 0.000041 -0.03 108.08
|
||
|
28. A(C 1,C 0,C 7) 103.42 0.000020 -0.02 103.40
|
||
|
29. A(C 7,C 0,H 8) 110.66 -0.000005 0.01 110.67
|
||
|
30. A(C 0,C 1,H 11) 112.93 0.000036 0.02 112.96
|
||
|
31. A(C 2,C 1,H 11) 112.44 -0.000050 0.05 112.49
|
||
|
32. A(C 0,C 1,H 10) 109.59 -0.000018 -0.03 109.56
|
||
|
33. A(C 2,C 1,H 10) 109.54 0.000019 -0.05 109.49
|
||
|
34. A(C 0,C 1,C 2) 104.05 -0.000015 0.02 104.08
|
||
|
35. A(H 10,C 1,H 11) 108.21 0.000027 -0.02 108.19
|
||
|
36. A(C 1,C 2,H 12) 110.38 0.000020 -0.04 110.34
|
||
|
37. A(C 1,C 2,C 6) 105.16 -0.000007 0.01 105.17
|
||
|
38. A(C 3,C 2,C 6) 105.89 -0.000020 0.00 105.89
|
||
|
39. A(C 3,C 2,H 12) 109.81 0.000022 -0.04 109.77
|
||
|
40. A(C 1,C 2,C 3) 113.76 0.000008 0.02 113.78
|
||
|
41. A(C 6,C 2,H 12) 111.70 -0.000027 0.05 111.75
|
||
|
42. A(H 13,C 3,H 14) 107.78 0.000041 -0.02 107.75
|
||
|
43. A(C 4,C 3,H 14) 111.87 0.000020 0.05 111.93
|
||
|
44. A(C 2,C 3,H 14) 111.67 -0.000092 0.08 111.75
|
||
|
45. A(C 2,C 3,H 13) 109.77 0.000045 -0.07 109.70
|
||
|
46. A(C 2,C 3,C 4) 106.21 0.000010 -0.01 106.21
|
||
|
47. A(C 4,C 3,H 13) 109.54 -0.000024 -0.05 109.49
|
||
|
48. A(C 3,C 4,H 15) 112.21 -0.000016 0.01 112.22
|
||
|
49. A(H 15,C 4,H 16) 108.11 0.000043 -0.03 108.08
|
||
|
50. A(C 5,C 4,H 16) 109.93 -0.000054 0.02 109.95
|
||
|
51. A(C 3,C 4,H 16) 110.65 -0.000007 0.01 110.66
|
||
|
52. A(C 5,C 4,H 15) 112.50 0.000008 0.01 112.51
|
||
|
53. A(C 3,C 4,C 5) 103.42 0.000020 -0.02 103.40
|
||
|
54. A(C 4,C 5,C 6) 104.05 -0.000013 0.03 104.07
|
||
|
55. A(H 17,C 5,H 18) 108.21 0.000029 -0.02 108.19
|
||
|
56. A(C 6,C 5,H 18) 112.44 -0.000051 0.05 112.49
|
||
|
57. A(C 4,C 5,H 18) 112.94 0.000035 0.02 112.96
|
||
|
58. A(C 6,C 5,H 17) 109.54 0.000019 -0.05 109.49
|
||
|
59. A(C 4,C 5,H 17) 109.59 -0.000020 -0.03 109.56
|
||
|
60. A(C 5,C 6,C 7) 113.76 0.000008 0.02 113.78
|
||
|
61. A(C 5,C 6,H 19) 110.38 0.000021 -0.04 110.34
|
||
|
62. A(C 2,C 6,H 19) 111.71 -0.000026 0.05 111.75
|
||
|
63. A(C 2,C 6,C 7) 105.89 -0.000020 0.00 105.89
|
||
|
64. A(C 2,C 6,C 5) 105.16 -0.000007 0.01 105.17
|
||
|
65. A(C 7,C 6,H 19) 109.81 0.000020 -0.03 109.77
|
||
|
66. A(H 20,C 7,H 21) 107.78 0.000042 -0.02 107.75
|
||
|
67. A(C 0,C 7,C 6) 106.21 0.000010 -0.01 106.21
|
||
|
68. A(C 6,C 7,H 21) 111.66 -0.000092 0.09 111.75
|
||
|
69. A(C 0,C 7,H 21) 111.87 0.000020 0.06 111.93
|
||
|
70. A(C 6,C 7,H 20) 109.77 0.000042 -0.07 109.70
|
||
|
71. A(C 0,C 7,H 20) 109.54 -0.000022 -0.05 109.49
|
||
|
72. D(H 10,C 1,C 0,C 7) -77.48 0.000012 0.06 -77.42
|
||
|
73. D(H 11,C 1,C 0,C 7) 161.80 -0.000033 0.09 161.89
|
||
|
74. D(C 2,C 1,C 0,C 7) 39.58 0.000018 0.00 39.58
|
||
|
75. D(C 2,C 1,C 0,H 8) -78.60 0.000035 -0.00 -78.61
|
||
|
76. D(C 2,C 1,C 0,H 9) 160.87 0.000013 0.01 160.87
|
||
|
77. D(H 10,C 1,C 0,H 9) 43.80 0.000008 0.07 43.87
|
||
|
78. D(H 11,C 1,C 0,H 8) 43.62 -0.000016 0.08 43.70
|
||
|
79. D(H 10,C 1,C 0,H 8) 164.33 0.000029 0.05 164.38
|
||
|
80. D(H 11,C 1,C 0,H 9) -76.91 -0.000038 0.10 -76.82
|
||
|
81. D(C 6,C 2,C 1,H 10) 83.96 -0.000028 0.08 84.03
|
||
|
82. D(C 3,C 2,C 1,H 11) -40.28 -0.000039 0.07 -40.20
|
||
|
83. D(C 3,C 2,C 1,C 0) 82.27 -0.000033 0.14 82.41
|
||
|
84. D(C 6,C 2,C 1,C 0) -33.15 -0.000008 0.12 -33.02
|
||
|
85. D(C 6,C 2,C 1,H 11) -155.69 -0.000014 0.05 -155.64
|
||
|
86. D(C 3,C 2,C 1,H 10) -160.63 -0.000053 0.10 -160.53
|
||
|
87. D(H 12,C 2,C 1,H 10) -36.67 -0.000003 0.04 -36.63
|
||
|
88. D(H 12,C 2,C 1,H 11) 83.68 0.000011 0.01 83.69
|
||
|
89. D(H 12,C 2,C 1,C 0) -153.77 0.000017 0.08 -153.69
|
||
|
90. D(H 14,C 3,C 2,C 6) 132.72 -0.000027 0.32 133.04
|
||
|
91. D(H 14,C 3,C 2,C 1) 17.73 -0.000009 0.29 18.02
|
||
|
92. D(H 13,C 3,C 2,H 12) 12.93 -0.000036 0.33 13.26
|
||
|
93. D(H 13,C 3,C 2,C 6) -107.82 -0.000004 0.30 -107.52
|
||
|
94. D(H 13,C 3,C 2,C 1) 137.19 0.000013 0.27 137.47
|
||
|
95. D(C 4,C 3,C 2,C 6) 10.52 -0.000003 0.20 10.72
|
||
|
96. D(C 4,C 3,C 2,H 12) 131.26 -0.000035 0.24 131.50
|
||
|
97. D(H 14,C 3,C 2,H 12) -106.53 -0.000059 0.35 -106.18
|
||
|
98. D(C 4,C 3,C 2,C 1) -104.48 0.000014 0.18 -104.30
|
||
|
99. D(C 5,C 4,C 3,C 2) -30.90 -0.000014 -0.12 -31.02
|
||
|
100. D(C 5,C 4,C 3,H 13) 87.58 0.000033 -0.23 87.35
|
||
|
101. D(C 5,C 4,C 3,H 14) -152.98 0.000081 -0.25 -153.23
|
||
|
102. D(H 16,C 4,C 3,H 14) -35.31 0.000026 -0.23 -35.55
|
||
|
103. D(H 16,C 4,C 3,H 13) -154.76 -0.000022 -0.21 -154.96
|
||
|
104. D(H 16,C 4,C 3,C 2) 86.76 -0.000068 -0.10 86.66
|
||
|
105. D(H 15,C 4,C 3,H 14) 85.53 0.000066 -0.25 85.28
|
||
|
106. D(H 15,C 4,C 3,H 13) -33.91 0.000018 -0.23 -34.14
|
||
|
107. D(H 15,C 4,C 3,C 2) -152.39 -0.000028 -0.12 -152.51
|
||
|
108. D(H 18,C 5,C 4,H 16) 43.64 -0.000013 0.07 43.71
|
||
|
109. D(H 18,C 5,C 4,H 15) -76.89 -0.000036 0.09 -76.81
|
||
|
110. D(H 18,C 5,C 4,C 3) 161.82 -0.000035 0.08 161.90
|
||
|
111. D(H 17,C 5,C 4,H 16) 164.36 0.000033 0.04 164.40
|
||
|
112. D(H 17,C 5,C 4,H 15) 43.83 0.000010 0.05 43.88
|
||
|
113. D(H 17,C 5,C 4,C 3) -77.47 0.000011 0.05 -77.41
|
||
|
114. D(C 6,C 5,C 4,C 3) 39.60 0.000017 -0.01 39.59
|
||
|
115. D(C 6,C 5,C 4,H 16) -78.58 0.000038 -0.02 -78.60
|
||
|
116. D(C 6,C 5,C 4,H 15) 160.89 0.000015 -0.00 160.89
|
||
|
117. D(H 19,C 6,C 5,H 17) -36.68 -0.000004 0.04 -36.64
|
||
|
118. D(H 19,C 6,C 5,C 4) -153.78 0.000017 0.09 -153.70
|
||
|
119. D(C 7,C 6,C 5,H 18) -40.28 -0.000037 0.08 -40.20
|
||
|
120. D(C 7,C 6,C 5,C 4) 82.26 -0.000032 0.15 82.41
|
||
|
121. D(C 2,C 6,C 5,H 18) -155.70 -0.000013 0.06 -155.64
|
||
|
122. D(C 2,C 6,C 5,H 17) 83.94 -0.000029 0.09 84.03
|
||
|
123. D(C 2,C 6,C 5,C 4) -33.16 -0.000008 0.13 -33.03
|
||
|
124. D(H 19,C 6,C 2,H 12) 14.11 0.000017 -0.20 13.91
|
||
|
125. D(H 19,C 6,C 2,C 3) 133.62 0.000016 -0.22 133.40
|
||
|
126. D(H 19,C 6,C 2,C 1) -105.64 0.000012 -0.19 -105.83
|
||
|
127. D(C 7,C 6,C 2,H 12) 133.62 0.000015 -0.22 133.40
|
||
|
128. D(C 7,C 6,C 2,C 3) -106.87 0.000014 -0.23 -107.11
|
||
|
129. D(C 7,C 6,C 5,H 17) -160.64 -0.000053 0.11 -160.53
|
||
|
130. D(C 7,C 6,C 2,C 1) 13.87 0.000009 -0.21 13.66
|
||
|
131. D(C 5,C 6,C 2,H 12) -105.64 0.000011 -0.19 -105.83
|
||
|
132. D(C 5,C 6,C 2,C 3) 13.87 0.000010 -0.20 13.66
|
||
|
133. D(H 19,C 6,C 5,H 18) 83.67 0.000011 0.02 83.69
|
||
|
134. D(C 5,C 6,C 2,C 1) 134.61 0.000006 -0.18 134.43
|
||
|
135. D(H 21,C 7,C 6,H 19) -106.54 -0.000058 0.36 -106.18
|
||
|
136. D(H 21,C 7,C 6,C 5) 17.72 -0.000009 0.30 18.02
|
||
|
137. D(H 20,C 7,C 6,H 19) 12.92 -0.000036 0.34 13.26
|
||
|
138. D(H 20,C 7,C 6,C 5) 137.18 0.000012 0.28 137.46
|
||
|
139. D(H 20,C 7,C 6,C 2) -107.83 -0.000004 0.31 -107.52
|
||
|
140. D(C 0,C 7,C 6,C 5) -104.49 0.000014 0.18 -104.30
|
||
|
141. D(C 0,C 7,C 6,C 2) 10.50 -0.000002 0.21 10.71
|
||
|
142. D(H 21,C 7,C 0,H 9) 85.56 0.000070 -0.27 85.29
|
||
|
143. D(H 21,C 7,C 0,H 8) -35.28 0.000032 -0.25 -35.53
|
||
|
144. D(H 21,C 7,C 0,C 1) -152.96 0.000078 -0.26 -153.23
|
||
|
145. D(C 0,C 7,C 6,H 19) 131.25 -0.000034 0.24 131.50
|
||
|
146. D(H 20,C 7,C 0,H 9) -33.88 0.000020 -0.25 -34.13
|
||
|
147. D(H 20,C 7,C 0,H 8) -154.72 -0.000019 -0.23 -154.95
|
||
|
148. D(H 20,C 7,C 0,C 1) 87.59 0.000028 -0.24 87.36
|
||
|
149. D(H 21,C 7,C 6,C 2) 132.71 -0.000026 0.33 133.04
|
||
|
150. D(C 6,C 7,C 0,H 9) -152.37 -0.000024 -0.14 -152.50
|
||
|
151. D(C 6,C 7,C 0,H 8) 86.79 -0.000063 -0.12 86.68
|
||
|
152. D(C 6,C 7,C 0,C 1) -30.89 -0.000016 -0.13 -31.02
|
||
|
----------------------------------------------------------------------------
|
||
|
|
||
|
*************************************************************
|
||
|
* GEOMETRY OPTIMIZATION CYCLE 7 *
|
||
|
*************************************************************
|
||
|
---------------------------------
|
||
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
---------------------------------
|
||
|
C -1.678599 0.112925 0.847033
|
||
|
C -1.487456 -1.013868 -0.161409
|
||
|
C -0.089093 -0.769496 -0.731792
|
||
|
C 1.047194 -1.325156 0.148943
|
||
|
C 1.673355 -0.118447 0.849285
|
||
|
C 1.483824 1.011070 -0.156406
|
||
|
C 0.086316 0.768274 -0.729552
|
||
|
C -1.051283 1.321534 0.151000
|
||
|
H -1.146019 -0.119120 1.769453
|
||
|
H -2.727060 0.278101 1.094226
|
||
|
H -2.227681 -0.920293 -0.958895
|
||
|
H -1.589279 -2.003498 0.282769
|
||
|
H -0.012172 -1.184023 -1.738944
|
||
|
H 1.795860 -1.810369 -0.479379
|
||
|
H 0.681533 -2.064271 0.860927
|
||
|
H 2.721389 -0.284278 1.097826
|
||
|
H 1.139154 0.111110 1.771394
|
||
|
H 2.225235 0.919623 -0.953037
|
||
|
H 1.585027 1.999483 0.290618
|
||
|
H 0.010904 1.185580 -1.735672
|
||
|
H -1.798966 1.808511 -0.477121
|
||
|
H -0.686652 2.058658 0.865573
|
||
|
|
||
|
----------------------------
|
||
|
CARTESIAN COORDINATES (A.U.)
|
||
|
----------------------------
|
||
|
NO LB ZA FRAG MASS X Y Z
|
||
|
0 C 6.0000 0 12.011 -3.172092 0.213397 1.600660
|
||
|
1 C 6.0000 0 12.011 -2.810884 -1.915932 -0.305018
|
||
|
2 C 6.0000 0 12.011 -0.168362 -1.454136 -1.382886
|
||
|
3 C 6.0000 0 12.011 1.978911 -2.504181 0.281461
|
||
|
4 C 6.0000 0 12.011 3.162182 -0.223833 1.604917
|
||
|
5 C 6.0000 0 12.011 2.804021 1.910645 -0.295564
|
||
|
6 C 6.0000 0 12.011 0.163113 1.451827 -1.378653
|
||
|
7 C 6.0000 0 12.011 -1.986637 2.497338 0.285349
|
||
|
8 H 1.0000 0 1.008 -2.165661 -0.225104 3.343781
|
||
|
9 H 1.0000 0 1.008 -5.153396 0.525535 2.067788
|
||
|
10 H 1.0000 0 1.008 -4.209707 -1.739101 -1.812050
|
||
|
11 H 1.0000 0 1.008 -3.003303 -3.786063 0.534355
|
||
|
12 H 1.0000 0 1.008 -0.023001 -2.237478 -3.286128
|
||
|
13 H 1.0000 0 1.008 3.393683 -3.421101 -0.905895
|
||
|
14 H 1.0000 0 1.008 1.287911 -3.900907 1.626916
|
||
|
15 H 1.0000 0 1.008 5.142680 -0.537208 2.074590
|
||
|
16 H 1.0000 0 1.008 2.152690 0.209967 3.347450
|
||
|
17 H 1.0000 0 1.008 4.205085 1.737836 -1.800979
|
||
|
18 H 1.0000 0 1.008 2.995267 3.778475 0.549188
|
||
|
19 H 1.0000 0 1.008 0.020605 2.240421 -3.279944
|
||
|
20 H 1.0000 0 1.008 -3.399553 3.417590 -0.901628
|
||
|
21 H 1.0000 0 1.008 -1.297585 3.890300 1.635695
|
||
|
|
||
|
-----------------------------------------------------------
|
||
|
| ===================== |
|
||
|
| x T B |
|
||
|
| ===================== |
|
||
|
| S. Grimme |
|
||
|
| Mulliken Center for Theoretical Chemistry |
|
||
|
| University of Bonn |
|
||
|
| Aditya W. Sakti |
|
||
|
| Departemen Kimia |
|
||
|
| Universitas Pertamina |
|
||
|
-----------------------------------------------------------
|
||
|
|
||
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
|
||
|
|
||
|
xtb is free software: you can redistribute it and/or modify it under
|
||
|
the terms of the GNU Lesser General Public License as published by
|
||
|
the Free Software Foundation, either version 3 of the License, or
|
||
|
(at your option) any later version.
|
||
|
|
||
|
xtb is distributed in the hope that it will be useful,
|
||
|
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||
|
GNU Lesser General Public License for more details.
|
||
|
|
||
|
Cite this work as:
|
||
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
|
||
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
|
||
|
e01493. DOI: 10.1002/wcms.1493
|
||
|
|
||
|
for GFN2-xTB:
|
||
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
|
||
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
|
||
|
for GFN1-xTB:
|
||
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
|
||
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
|
||
|
for GFN0-xTB:
|
||
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
|
||
|
DOI: 10.26434/chemrxiv.8326202.v1
|
||
|
for GFN-FF:
|
||
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
|
||
|
DOI: 10.1002/anie.202004239
|
||
|
|
||
|
for ALPB and GBSA implicit solvation:
|
||
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
|
||
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
|
||
|
|
||
|
for DFT-D4:
|
||
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
|
||
|
147, 034112. DOI: 10.1063/1.4993215
|
||
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
|
||
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
|
||
|
DOI: 10.1063/1.5090222
|
||
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
|
||
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
|
||
|
|
||
|
for sTDA-xTB:
|
||
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
|
||
|
DOI: 10.1063/1.4959605
|
||
|
|
||
|
in the mass-spec context:
|
||
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
|
||
|
DOI: 10.1039/c7sc00601b
|
||
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
|
||
|
DOI: 10.1021/acsomega.9b02011
|
||
|
|
||
|
for metadynamics refer to:
|
||
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
|
||
|
DOI: 10.1021/acs.jctc.9b00143
|
||
|
|
||
|
for SPH calculations refer to:
|
||
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
|
||
|
DOI: 10.1021/acs.jctc.0c01306
|
||
|
|
||
|
with help from (in alphabetical order)
|
||
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
|
||
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman
|
||
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
|
||
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher
|
||
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber
|
||
|
|
||
|
* started run on 2022/07/20 at 10:52:01.140
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| Calculation Setup |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
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
|
||
|
hostname : compute
|
||
|
calculation namespace : cmmd
|
||
|
coordinate file : cmmd_XTB.xyz
|
||
|
number of atoms : 22
|
||
|
number of electrons : 46
|
||
|
charge : 0
|
||
|
spin : 0.0
|
||
|
first test random number : 0.04469664979719
|
||
|
|
||
|
ID Z sym. atoms
|
||
|
1 6 C 1-8
|
||
|
2 1 H 9-22
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| G F N 2 - x T B |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Reference 10.1021/acs.jctc.8b01176
|
||
|
* Hamiltonian:
|
||
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
|
||
|
zeta-weighting 0.500000
|
||
|
* Dispersion:
|
||
|
s8 2.700000
|
||
|
a1 0.520000
|
||
|
a2 5.000000
|
||
|
s9 5.000000
|
||
|
* Repulsion:
|
||
|
kExp 1.500000 1.000000
|
||
|
rExp 1.000000
|
||
|
* Coulomb:
|
||
|
alpha 2.000000
|
||
|
third order shell-resolved
|
||
|
anisotropic true
|
||
|
a3 3.000000
|
||
|
a5 4.000000
|
||
|
cn-shift 1.200000
|
||
|
cn-exp 4.000000
|
||
|
max-rad 5.000000
|
||
|
|
||
|
q/qsh data taken from xtbrestart
|
||
|
CAMM data taken from xtbrestart
|
||
|
|
||
|
...................................................
|
||
|
: SETUP :
|
||
|
:.................................................:
|
||
|
: # basis functions 46 :
|
||
|
: # atomic orbitals 46 :
|
||
|
: # shells 30 :
|
||
|
: # electrons 46 :
|
||
|
: max. iterations 250 :
|
||
|
: Hamiltonian GFN2-xTB :
|
||
|
: restarted? true :
|
||
|
: GBSA solvation false :
|
||
|
: PC potential false :
|
||
|
: electronic temp. 300.0000000 K :
|
||
|
: accuracy 1.0000000 :
|
||
|
: -> integral cutoff 0.2500000E+02 :
|
||
|
: -> integral neglect 0.1000000E-07 :
|
||
|
: -> 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 -24.6538516 -0.246539E+02 0.887E-03 12.19 0.0 T
|
||
|
2 -24.6538516 -0.561244E-08 0.524E-03 12.19 4.1 T
|
||
|
3 -24.6538516 -0.127184E-08 0.260E-04 12.19 82.1 T
|
||
|
4 -24.6538516 -0.496421E-09 0.118E-04 12.19 180.2 T
|
||
|
|
||
|
*** convergence criteria satisfied after 4 iterations ***
|
||
|
|
||
|
# Occupation Energy/Eh Energy/eV
|
||
|
-------------------------------------------------------------
|
||
|
1 2.0000 -0.6386197 -17.3777
|
||
|
... ... ... ...
|
||
|
17 2.0000 -0.4409328 -11.9984
|
||
|
18 2.0000 -0.4297876 -11.6951
|
||
|
19 2.0000 -0.4270785 -11.6214
|
||
|
20 2.0000 -0.4223115 -11.4917
|
||
|
21 2.0000 -0.4195358 -11.4161
|
||
|
22 2.0000 -0.4153555 -11.3024
|
||
|
23 2.0000 -0.4079391 -11.1006 (HOMO)
|
||
|
24 0.0401521 1.0926 (LUMO)
|
||
|
25 0.0512953 1.3958
|
||
|
26 0.0617920 1.6814
|
||
|
27 0.1033508 2.8123
|
||
|
28 0.1145271 3.1164
|
||
|
... ... ...
|
||
|
46 0.3572230 9.7205
|
||
|
-------------------------------------------------------------
|
||
|
HL-Gap 0.4480912 Eh 12.1932 eV
|
||
|
Fermi-level -0.1838935 Eh -5.0040 eV
|
||
|
|
||
|
SCC (total) 0 d, 0 h, 0 min, 0.013 sec
|
||
|
SCC setup ... 0 min, 0.000 sec ( 1.074%)
|
||
|
Dispersion ... 0 min, 0.000 sec ( 1.141%)
|
||
|
classical contributions ... 0 min, 0.000 sec ( 0.423%)
|
||
|
integral evaluation ... 0 min, 0.003 sec ( 21.494%)
|
||
|
iterations ... 0 min, 0.004 sec ( 32.573%)
|
||
|
molecular gradient ... 0 min, 0.006 sec ( 42.593%)
|
||
|
printout ... 0 min, 0.000 sec ( 0.648%)
|
||
|
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: SUMMARY ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: total energy -24.300687361532 Eh ::
|
||
|
:: gradient norm 0.000530068355 Eh/a0 ::
|
||
|
:: HOMO-LUMO gap 12.193181335945 eV ::
|
||
|
::.................................................::
|
||
|
:: SCC energy -24.653851606739 Eh ::
|
||
|
:: -> isotropic ES 0.003015690372 Eh ::
|
||
|
:: -> anisotropic ES 0.005941646236 Eh ::
|
||
|
:: -> anisotropic XC 0.013543308463 Eh ::
|
||
|
:: -> dispersion -0.016742465580 Eh ::
|
||
|
:: repulsion energy 0.353079182365 Eh ::
|
||
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
:: total charge 0.000000000000 e ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
||
|
|
||
|
Property printout bound to 'properties.out'
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| TOTAL ENERGY -24.300687361532 Eh |
|
||
|
| GRADIENT NORM 0.000530068355 Eh/α |
|
||
|
| HOMO-LUMO GAP 12.193181335945 eV |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
------------------------------------------------------------------------
|
||
|
* finished run on 2022/07/20 at 10:52:01.164
|
||
|
------------------------------------------------------------------------
|
||
|
total:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.024 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.023 sec
|
||
|
* ratio c/w: 0.976 speedup
|
||
|
SCF:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.013 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.013 sec
|
||
|
* ratio c/w: 0.956 speedup
|
||
|
|
||
|
|
||
|
------------------------- --------------------
|
||
|
FINAL SINGLE POINT ENERGY -24.300687361530
|
||
|
------------------------- --------------------
|
||
|
|
||
|
------------------------------------------------------------------------------
|
||
|
ORCA GEOMETRY RELAXATION STEP
|
||
|
------------------------------------------------------------------------------
|
||
|
|
||
|
Reading the OPT-File .... done
|
||
|
Getting information on internals .... done
|
||
|
Copying old internal coords+grads .... done
|
||
|
Making the new internal coordinates .... (new redundants).... done
|
||
|
Validating the new internal coordinates .... (new redundants).... done
|
||
|
Calculating the B-matrix .... done
|
||
|
Calculating the G,G- and P matrices .... done
|
||
|
Transforming gradient to internals .... done
|
||
|
Projecting the internal gradient .... done
|
||
|
Number of atoms .... 22
|
||
|
Number of internal coordinates .... 152
|
||
|
Current Energy .... -24.300687362 Eh
|
||
|
Current gradient norm .... 0.000530068 Eh/bohr
|
||
|
Maximum allowed component of the step .... 0.300
|
||
|
Current trust radius .... 0.300
|
||
|
Updating the Hessian (BFGS) .... done
|
||
|
Forming the augmented Hessian .... done
|
||
|
Diagonalizing the augmented Hessian .... done
|
||
|
Last element of RFO vector .... 0.999483982
|
||
|
Lowest eigenvalues of augmented Hessian:
|
||
|
-0.000003352 0.002099705 0.008320332 0.013556965 0.030389026
|
||
|
Length of the computed step .... 0.032137763
|
||
|
The final length of the internal step .... 0.032137763
|
||
|
Converting the step to cartesian space:
|
||
|
Initial RMS(Int)= 0.0026067168
|
||
|
Transforming coordinates:
|
||
|
Iter 0: RMS(Cart)= 0.0052565051 RMS(Int)= 0.0026067288
|
||
|
Iter 1: RMS(Cart)= 0.0000101375 RMS(Int)= 0.0000053637
|
||
|
Iter 2: RMS(Cart)= 0.0000000411 RMS(Int)= 0.0000000283
|
||
|
done
|
||
|
Storing new coordinates .... done
|
||
|
|
||
|
.--------------------.
|
||
|
----------------------|Geometry convergence|-------------------------
|
||
|
Item value Tolerance Converged
|
||
|
---------------------------------------------------------------------
|
||
|
Energy change -0.0000034546 0.0000050000 YES
|
||
|
RMS gradient 0.0000252832 0.0001000000 YES
|
||
|
MAX gradient 0.0000781465 0.0003000000 YES
|
||
|
RMS step 0.0026067168 0.0020000000 NO
|
||
|
MAX step 0.0062273602 0.0040000000 NO
|
||
|
........................................................
|
||
|
Max(Bonds) 0.0002 Max(Angles) 0.07
|
||
|
Max(Dihed) 0.36 Max(Improp) 0.00
|
||
|
---------------------------------------------------------------------
|
||
|
|
||
|
The gradient convergence is overachieved with
|
||
|
reasonable convergence on the displacements
|
||
|
Convergence will therefore be signaled now
|
||
|
|
||
|
|
||
|
***********************HURRAY********************
|
||
|
*** THE OPTIMIZATION HAS CONVERGED ***
|
||
|
*************************************************
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------
|
||
|
Redundant Internal Coordinates
|
||
|
|
||
|
--- Optimized Parameters ---
|
||
|
(Angstroem and degrees)
|
||
|
|
||
|
Definition OldVal dE/dq Step FinalVal
|
||
|
----------------------------------------------------------------------------
|
||
|
1. B(C 1,C 0) 1.5242 -0.000053 0.0000 1.5242
|
||
|
2. B(C 2,C 1) 1.5299 -0.000044 0.0001 1.5300
|
||
|
3. B(C 3,C 2) 1.5413 -0.000039 -0.0000 1.5413
|
||
|
4. B(C 4,C 3) 1.5293 -0.000078 0.0000 1.5293
|
||
|
5. B(C 5,C 4) 1.5242 -0.000052 0.0000 1.5242
|
||
|
6. B(C 6,C 5) 1.5299 -0.000044 0.0002 1.5300
|
||
|
7. B(C 6,C 2) 1.5477 0.000031 -0.0000 1.5477
|
||
|
8. B(C 7,C 6) 1.5413 -0.000040 -0.0000 1.5413
|
||
|
9. B(C 7,C 0) 1.5293 -0.000077 0.0000 1.5293
|
||
|
10. B(H 8,C 0) 1.0901 0.000048 -0.0000 1.0901
|
||
|
11. B(H 9,C 0) 1.0898 0.000011 -0.0000 1.0898
|
||
|
12. B(H 10,C 1) 1.0921 0.000043 -0.0000 1.0921
|
||
|
13. B(H 11,C 1) 1.0895 0.000016 -0.0001 1.0894
|
||
|
14. B(H 12,C 2) 1.0918 0.000029 -0.0001 1.0918
|
||
|
15. B(H 13,C 3) 1.0912 0.000032 0.0000 1.0913
|
||
|
16. B(H 14,C 3) 1.0895 0.000027 -0.0001 1.0893
|
||
|
17. B(H 15,C 4) 1.0898 0.000011 -0.0000 1.0898
|
||
|
18. B(H 16,C 4) 1.0901 0.000049 -0.0000 1.0901
|
||
|
19. B(H 17,C 5) 1.0921 0.000043 -0.0000 1.0921
|
||
|
20. B(H 18,C 5) 1.0895 0.000016 -0.0001 1.0894
|
||
|
21. B(H 19,C 6) 1.0918 0.000030 -0.0001 1.0918
|
||
|
22. B(H 20,C 7) 1.0912 0.000030 0.0001 1.0913
|
||
|
23. B(H 21,C 7) 1.0895 0.000028 -0.0002 1.0893
|
||
|
24. A(C 1,C 0,H 9) 112.51 0.000009 0.00 112.51
|
||
|
25. A(C 7,C 0,H 9) 112.22 -0.000011 0.01 112.22
|
||
|
26. A(C 1,C 0,H 8) 109.95 -0.000036 0.03 109.98
|
||
|
27. A(H 8,C 0,H 9) 108.08 0.000018 -0.03 108.06
|
||
|
28. A(C 1,C 0,C 7) 103.40 0.000018 -0.02 103.38
|
||
|
29. A(C 7,C 0,H 8) 110.67 -0.000000 0.01 110.68
|
||
|
30. A(C 0,C 1,H 11) 112.96 0.000030 -0.01 112.95
|
||
|
31. A(C 2,C 1,H 11) 112.49 -0.000008 0.03 112.52
|
||
|
32. A(C 0,C 1,H 10) 109.56 -0.000027 -0.01 109.55
|
||
|
33. A(C 2,C 1,H 10) 109.49 -0.000031 -0.01 109.47
|
||
|
34. A(C 0,C 1,C 2) 104.08 0.000014 0.02 104.10
|
||
|
35. A(H 10,C 1,H 11) 108.19 0.000019 -0.02 108.17
|
||
|
36. A(C 1,C 2,H 12) 110.34 0.000000 -0.03 110.31
|
||
|
37. A(C 1,C 2,C 6) 105.17 -0.000018 0.02 105.20
|
||
|
38. A(C 3,C 2,C 6) 105.89 -0.000012 0.01 105.90
|
||
|
39. A(C 3,C 2,H 12) 109.77 -0.000010 -0.02 109.75
|
||
|
40. A(C 1,C 2,C 3) 113.78 0.000038 -0.00 113.78
|
||
|
41. A(C 6,C 2,H 12) 111.75 0.000001 0.04 111.79
|
||
|
42. A(H 13,C 3,H 14) 107.75 0.000019 -0.02 107.73
|
||
|
43. A(C 4,C 3,H 14) 111.93 0.000024 0.03 111.96
|
||
|
44. A(C 2,C 3,H 14) 111.75 -0.000020 0.06 111.82
|
||
|
45. A(C 2,C 3,H 13) 109.70 -0.000013 -0.04 109.66
|
||
|
46. A(C 2,C 3,C 4) 106.20 0.000015 -0.01 106.19
|
||
|
47. A(C 4,C 3,H 13) 109.49 -0.000026 -0.02 109.47
|
||
|
48. A(C 3,C 4,H 15) 112.22 -0.000012 0.00 112.22
|
||
|
49. A(H 15,C 4,H 16) 108.08 0.000020 -0.03 108.06
|
||
|
50. A(C 5,C 4,H 16) 109.95 -0.000039 0.03 109.98
|
||
|
51. A(C 3,C 4,H 16) 110.66 -0.000001 0.01 110.68
|
||
|
52. A(C 5,C 4,H 15) 112.51 0.000010 -0.00 112.51
|
||
|
53. A(C 3,C 4,C 5) 103.40 0.000019 -0.02 103.38
|
||
|
54. A(C 4,C 5,C 6) 104.07 0.000013 0.03 104.10
|
||
|
55. A(H 17,C 5,H 18) 108.19 0.000019 -0.02 108.17
|
||
|
56. A(C 6,C 5,H 18) 112.49 -0.000007 0.03 112.52
|
||
|
57. A(C 4,C 5,H 18) 112.96 0.000029 -0.01 112.95
|
||
|
58. A(C 6,C 5,H 17) 109.49 -0.000032 -0.01 109.47
|
||
|
59. A(C 4,C 5,H 17) 109.56 -0.000025 -0.01 109.56
|
||
|
60. A(C 5,C 6,C 7) 113.78 0.000038 -0.00 113.78
|
||
|
61. A(C 5,C 6,H 19) 110.34 0.000000 -0.03 110.31
|
||
|
62. A(C 2,C 6,H 19) 111.75 0.000002 0.04 111.79
|
||
|
63. A(C 2,C 6,C 7) 105.89 -0.000012 0.01 105.90
|
||
|
64. A(C 2,C 6,C 5) 105.17 -0.000017 0.02 105.20
|
||
|
65. A(C 7,C 6,H 19) 109.77 -0.000011 -0.02 109.75
|
||
|
66. A(H 20,C 7,H 21) 107.75 0.000020 -0.02 107.73
|
||
|
67. A(C 0,C 7,C 6) 106.21 0.000016 -0.01 106.19
|
||
|
68. A(C 6,C 7,H 21) 111.75 -0.000021 0.07 111.82
|
||
|
69. A(C 0,C 7,H 21) 111.93 0.000025 0.03 111.96
|
||
|
70. A(C 6,C 7,H 20) 109.70 -0.000015 -0.04 109.66
|
||
|
71. A(C 0,C 7,H 20) 109.49 -0.000027 -0.02 109.47
|
||
|
72. D(H 10,C 1,C 0,C 7) -77.42 0.000025 -0.01 -77.43
|
||
|
73. D(H 11,C 1,C 0,C 7) 161.89 0.000000 0.03 161.92
|
||
|
74. D(C 2,C 1,C 0,C 7) 39.58 -0.000016 -0.01 39.57
|
||
|
75. D(C 2,C 1,C 0,H 8) -78.61 -0.000009 -0.03 -78.64
|
||
|
76. D(C 2,C 1,C 0,H 9) 160.87 -0.000013 -0.02 160.86
|
||
|
77. D(H 10,C 1,C 0,H 9) 43.87 0.000029 -0.01 43.86
|
||
|
78. D(H 11,C 1,C 0,H 8) 43.70 0.000007 0.02 43.72
|
||
|
79. D(H 10,C 1,C 0,H 8) 164.38 0.000032 -0.02 164.36
|
||
|
80. D(H 11,C 1,C 0,H 9) -76.82 0.000004 0.03 -76.79
|
||
|
81. D(C 6,C 2,C 1,H 10) 84.03 -0.000030 0.17 84.20
|
||
|
82. D(C 3,C 2,C 1,H 11) -40.20 -0.000038 0.17 -40.03
|
||
|
83. D(C 3,C 2,C 1,C 0) 82.41 0.000003 0.19 82.61
|
||
|
84. D(C 6,C 2,C 1,C 0) -33.02 0.000009 0.17 -32.85
|
||
|
85. D(C 6,C 2,C 1,H 11) -155.64 -0.000032 0.15 -155.49
|
||
|
86. D(C 3,C 2,C 1,H 10) -160.53 -0.000036 0.19 -160.34
|
||
|
87. D(H 12,C 2,C 1,H 10) -36.63 -0.000021 0.13 -36.50
|
||
|
88. D(H 12,C 2,C 1,H 11) 83.69 -0.000023 0.11 83.80
|
||
|
89. D(H 12,C 2,C 1,C 0) -153.69 0.000018 0.13 -153.56
|
||
|
90. D(H 14,C 3,C 2,C 6) 133.04 -0.000004 0.32 133.35
|
||
|
91. D(H 14,C 3,C 2,C 1) 18.02 0.000005 0.29 18.31
|
||
|
92. D(H 13,C 3,C 2,H 12) 13.26 -0.000013 0.34 13.60
|
||
|
93. D(H 13,C 3,C 2,C 6) -107.52 -0.000002 0.30 -107.21
|
||
|
94. D(H 13,C 3,C 2,C 1) 137.47 0.000007 0.27 137.74
|
||
|
95. D(C 4,C 3,C 2,C 6) 10.72 -0.000031 0.25 10.97
|
||
|
96. D(C 4,C 3,C 2,H 12) 131.50 -0.000043 0.29 131.79
|
||
|
97. D(H 14,C 3,C 2,H 12) -106.18 -0.000016 0.35 -105.83
|
||
|
98. D(C 4,C 3,C 2,C 1) -104.30 -0.000022 0.22 -104.07
|
||
|
99. D(C 5,C 4,C 3,C 2) -31.02 0.000031 -0.14 -31.17
|
||
|
100. D(C 5,C 4,C 3,H 13) 87.35 0.000011 -0.20 87.15
|
||
|
101. D(C 5,C 4,C 3,H 14) -153.23 0.000032 -0.23 -153.46
|
||
|
102. D(H 16,C 4,C 3,H 14) -35.55 -0.000002 -0.20 -35.74
|
||
|
103. D(H 16,C 4,C 3,H 13) -154.96 -0.000024 -0.17 -155.13
|
||
|
104. D(H 16,C 4,C 3,C 2) 86.66 -0.000003 -0.11 86.55
|
||
|
105. D(H 15,C 4,C 3,H 14) 85.28 0.000014 -0.22 85.06
|
||
|
106. D(H 15,C 4,C 3,H 13) -34.14 -0.000007 -0.19 -34.33
|
||
|
107. D(H 15,C 4,C 3,C 2) -152.51 0.000013 -0.13 -152.65
|
||
|
108. D(H 18,C 5,C 4,H 16) 43.71 0.000009 0.00 43.72
|
||
|
109. D(H 18,C 5,C 4,H 15) -76.81 0.000004 0.02 -76.79
|
||
|
110. D(H 18,C 5,C 4,C 3) 161.90 0.000001 0.02 161.92
|
||
|
111. D(H 17,C 5,C 4,H 16) 164.40 0.000034 -0.04 164.36
|
||
|
112. D(H 17,C 5,C 4,H 15) 43.88 0.000030 -0.02 43.86
|
||
|
113. D(H 17,C 5,C 4,C 3) -77.41 0.000026 -0.02 -77.43
|
||
|
114. D(C 6,C 5,C 4,C 3) 39.59 -0.000016 -0.02 39.57
|
||
|
115. D(C 6,C 5,C 4,H 16) -78.60 -0.000008 -0.04 -78.64
|
||
|
116. D(C 6,C 5,C 4,H 15) 160.88 -0.000012 -0.03 160.86
|
||
|
117. D(H 19,C 6,C 5,H 17) -36.64 -0.000020 0.14 -36.50
|
||
|
118. D(H 19,C 6,C 5,C 4) -153.70 0.000017 0.14 -153.56
|
||
|
119. D(C 7,C 6,C 5,H 18) -40.20 -0.000036 0.17 -40.03
|
||
|
120. D(C 7,C 6,C 5,C 4) 82.41 0.000004 0.20 82.61
|
||
|
121. D(C 2,C 6,C 5,H 18) -155.64 -0.000031 0.15 -155.49
|
||
|
122. D(C 2,C 6,C 5,H 17) 84.03 -0.000028 0.18 84.21
|
||
|
123. D(C 2,C 6,C 5,C 4) -33.03 0.000009 0.18 -32.85
|
||
|
124. D(H 19,C 6,C 2,H 12) 13.91 0.000024 -0.27 13.65
|
||
|
125. D(H 19,C 6,C 2,C 3) 133.40 0.000005 -0.27 133.13
|
||
|
126. D(H 19,C 6,C 2,C 1) -105.83 0.000034 -0.26 -106.09
|
||
|
127. D(C 7,C 6,C 2,H 12) 133.40 0.000004 -0.27 133.13
|
||
|
128. D(C 7,C 6,C 2,C 3) -107.11 -0.000015 -0.28 -107.38
|
||
|
129. D(C 7,C 6,C 5,H 17) -160.53 -0.000034 0.20 -160.34
|
||
|
130. D(C 7,C 6,C 2,C 1) 13.66 0.000014 -0.26 13.40
|
||
|
131. D(C 5,C 6,C 2,H 12) -105.83 0.000033 -0.26 -106.09
|
||
|
132. D(C 5,C 6,C 2,C 3) 13.66 0.000014 -0.26 13.40
|
||
|
133. D(H 19,C 6,C 5,H 18) 83.69 -0.000023 0.11 83.80
|
||
|
134. D(C 5,C 6,C 2,C 1) 134.43 0.000043 -0.25 134.18
|
||
|
135. D(H 21,C 7,C 6,H 19) -106.18 -0.000014 0.36 -105.82
|
||
|
136. D(H 21,C 7,C 6,C 5) 18.02 0.000006 0.29 18.31
|
||
|
137. D(H 20,C 7,C 6,H 19) 13.26 -0.000012 0.35 13.61
|
||
|
138. D(H 20,C 7,C 6,C 5) 137.46 0.000008 0.28 137.74
|
||
|
139. D(H 20,C 7,C 6,C 2) -107.52 -0.000001 0.31 -107.21
|
||
|
140. D(C 0,C 7,C 6,C 5) -104.30 -0.000023 0.23 -104.07
|
||
|
141. D(C 0,C 7,C 6,C 2) 10.71 -0.000031 0.26 10.97
|
||
|
142. D(H 21,C 7,C 0,H 9) 85.29 0.000016 -0.24 85.05
|
||
|
143. D(H 21,C 7,C 0,H 8) -35.53 0.000000 -0.21 -35.75
|
||
|
144. D(H 21,C 7,C 0,C 1) -153.23 0.000032 -0.24 -153.46
|
||
|
145. D(C 0,C 7,C 6,H 19) 131.50 -0.000042 0.29 131.79
|
||
|
146. D(H 20,C 7,C 0,H 9) -34.13 -0.000007 -0.21 -34.34
|
||
|
147. D(H 20,C 7,C 0,H 8) -154.95 -0.000023 -0.19 -155.14
|
||
|
148. D(H 20,C 7,C 0,C 1) 87.36 0.000009 -0.21 87.14
|
||
|
149. D(H 21,C 7,C 6,C 2) 133.04 -0.000003 0.32 133.36
|
||
|
150. D(C 6,C 7,C 0,H 9) -152.50 0.000015 -0.15 -152.65
|
||
|
151. D(C 6,C 7,C 0,H 8) 86.68 -0.000000 -0.13 86.55
|
||
|
152. D(C 6,C 7,C 0,C 1) -31.02 0.000031 -0.15 -31.17
|
||
|
----------------------------------------------------------------------------
|
||
|
*******************************************************
|
||
|
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
|
||
|
*** (AFTER 7 CYCLES) ***
|
||
|
*******************************************************
|
||
|
---------------------------------
|
||
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
---------------------------------
|
||
|
C -1.677893 0.115253 0.847764
|
||
|
C -1.486969 -1.013552 -0.158537
|
||
|
C -0.089621 -0.769410 -0.731892
|
||
|
C 1.048291 -1.326268 0.145958
|
||
|
C 1.672676 -0.120789 0.850017
|
||
|
C 1.483307 1.010769 -0.153477
|
||
|
C 0.086840 0.768196 -0.729655
|
||
|
C -1.052431 1.322648 0.147957
|
||
|
H -1.144313 -0.113994 1.770261
|
||
|
H -2.726130 0.280088 1.095928
|
||
|
H -2.228416 -0.922338 -0.955148
|
||
|
H -1.587869 -2.002159 0.287865
|
||
|
H -0.015390 -1.184338 -1.739003
|
||
|
H 1.797431 -1.806991 -0.485329
|
||
|
H 0.685823 -2.069419 0.855141
|
||
|
H 2.720540 -0.286302 1.099315
|
||
|
H 1.137695 0.105926 1.772321
|
||
|
H 2.225962 0.921776 -0.949211
|
||
|
H 1.583532 1.998136 0.295818
|
||
|
H 0.014175 1.185886 -1.735737
|
||
|
H -1.800631 1.805030 -0.483192
|
||
|
H -0.691079 2.063903 0.859677
|
||
|
|
||
|
----------------------------
|
||
|
CARTESIAN COORDINATES (A.U.)
|
||
|
----------------------------
|
||
|
NO LB ZA FRAG MASS X Y Z
|
||
|
0 C 6.0000 0 12.011 -3.170758 0.217797 1.602041
|
||
|
1 C 6.0000 0 12.011 -2.809964 -1.915336 -0.299592
|
||
|
2 C 6.0000 0 12.011 -0.169360 -1.453974 -1.383076
|
||
|
3 C 6.0000 0 12.011 1.980983 -2.506284 0.275821
|
||
|
4 C 6.0000 0 12.011 3.160899 -0.228257 1.606299
|
||
|
5 C 6.0000 0 12.011 2.803045 1.910076 -0.290030
|
||
|
6 C 6.0000 0 12.011 0.164104 1.451680 -1.378848
|
||
|
7 C 6.0000 0 12.011 -1.988806 2.499442 0.279597
|
||
|
8 H 1.0000 0 1.008 -2.162437 -0.215417 3.345309
|
||
|
9 H 1.0000 0 1.008 -5.151640 0.529290 2.071005
|
||
|
10 H 1.0000 0 1.008 -4.211096 -1.742967 -1.804968
|
||
|
11 H 1.0000 0 1.008 -3.000637 -3.783533 0.543986
|
||
|
12 H 1.0000 0 1.008 -0.029083 -2.238075 -3.286239
|
||
|
13 H 1.0000 0 1.008 3.396652 -3.414717 -0.917138
|
||
|
14 H 1.0000 0 1.008 1.296018 -3.910636 1.615981
|
||
|
15 H 1.0000 0 1.008 5.141076 -0.541033 2.077404
|
||
|
16 H 1.0000 0 1.008 2.149932 0.200171 3.349201
|
||
|
17 H 1.0000 0 1.008 4.206459 1.741905 -1.793749
|
||
|
18 H 1.0000 0 1.008 2.992441 3.775930 0.559014
|
||
|
19 H 1.0000 0 1.008 0.026786 2.240999 -3.280067
|
||
|
20 H 1.0000 0 1.008 -3.402700 3.411012 -0.913100
|
||
|
21 H 1.0000 0 1.008 -1.305950 3.900211 1.624554
|
||
|
|
||
|
-----------------------------------------------------------
|
||
|
| ===================== |
|
||
|
| x T B |
|
||
|
| ===================== |
|
||
|
| S. Grimme |
|
||
|
| Mulliken Center for Theoretical Chemistry |
|
||
|
| University of Bonn |
|
||
|
| Aditya W. Sakti |
|
||
|
| Departemen Kimia |
|
||
|
| Universitas Pertamina |
|
||
|
-----------------------------------------------------------
|
||
|
|
||
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
|
||
|
|
||
|
xtb is free software: you can redistribute it and/or modify it under
|
||
|
the terms of the GNU Lesser General Public License as published by
|
||
|
the Free Software Foundation, either version 3 of the License, or
|
||
|
(at your option) any later version.
|
||
|
|
||
|
xtb is distributed in the hope that it will be useful,
|
||
|
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||
|
GNU Lesser General Public License for more details.
|
||
|
|
||
|
Cite this work as:
|
||
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
|
||
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
|
||
|
e01493. DOI: 10.1002/wcms.1493
|
||
|
|
||
|
for GFN2-xTB:
|
||
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
|
||
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
|
||
|
for GFN1-xTB:
|
||
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
|
||
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
|
||
|
for GFN0-xTB:
|
||
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
|
||
|
DOI: 10.26434/chemrxiv.8326202.v1
|
||
|
for GFN-FF:
|
||
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
|
||
|
DOI: 10.1002/anie.202004239
|
||
|
|
||
|
for ALPB and GBSA implicit solvation:
|
||
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
|
||
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
|
||
|
|
||
|
for DFT-D4:
|
||
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
|
||
|
147, 034112. DOI: 10.1063/1.4993215
|
||
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
|
||
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
|
||
|
DOI: 10.1063/1.5090222
|
||
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
|
||
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
|
||
|
|
||
|
for sTDA-xTB:
|
||
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
|
||
|
DOI: 10.1063/1.4959605
|
||
|
|
||
|
in the mass-spec context:
|
||
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
|
||
|
DOI: 10.1039/c7sc00601b
|
||
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
|
||
|
DOI: 10.1021/acsomega.9b02011
|
||
|
|
||
|
for metadynamics refer to:
|
||
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
|
||
|
DOI: 10.1021/acs.jctc.9b00143
|
||
|
|
||
|
for SPH calculations refer to:
|
||
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
|
||
|
DOI: 10.1021/acs.jctc.0c01306
|
||
|
|
||
|
with help from (in alphabetical order)
|
||
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
|
||
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman
|
||
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
|
||
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher
|
||
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber
|
||
|
|
||
|
* started run on 2022/07/20 at 10:52:01.272
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| Calculation Setup |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
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
|
||
|
hostname : compute
|
||
|
calculation namespace : cmmd
|
||
|
coordinate file : cmmd_XTB.xyz
|
||
|
number of atoms : 22
|
||
|
number of electrons : 46
|
||
|
charge : 0
|
||
|
spin : 0.0
|
||
|
first test random number : 0.26420096469349
|
||
|
|
||
|
ID Z sym. atoms
|
||
|
1 6 C 1-8
|
||
|
2 1 H 9-22
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| G F N 2 - x T B |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Reference 10.1021/acs.jctc.8b01176
|
||
|
* Hamiltonian:
|
||
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
|
||
|
zeta-weighting 0.500000
|
||
|
* Dispersion:
|
||
|
s8 2.700000
|
||
|
a1 0.520000
|
||
|
a2 5.000000
|
||
|
s9 5.000000
|
||
|
* Repulsion:
|
||
|
kExp 1.500000 1.000000
|
||
|
rExp 1.000000
|
||
|
* Coulomb:
|
||
|
alpha 2.000000
|
||
|
third order shell-resolved
|
||
|
anisotropic true
|
||
|
a3 3.000000
|
||
|
a5 4.000000
|
||
|
cn-shift 1.200000
|
||
|
cn-exp 4.000000
|
||
|
max-rad 5.000000
|
||
|
|
||
|
q/qsh data taken from xtbrestart
|
||
|
CAMM data taken from xtbrestart
|
||
|
|
||
|
...................................................
|
||
|
: SETUP :
|
||
|
:.................................................:
|
||
|
: # basis functions 46 :
|
||
|
: # atomic orbitals 46 :
|
||
|
: # shells 30 :
|
||
|
: # electrons 46 :
|
||
|
: max. iterations 250 :
|
||
|
: Hamiltonian GFN2-xTB :
|
||
|
: restarted? true :
|
||
|
: GBSA solvation false :
|
||
|
: PC potential false :
|
||
|
: electronic temp. 300.0000000 K :
|
||
|
: accuracy 1.0000000 :
|
||
|
: -> integral cutoff 0.2500000E+02 :
|
||
|
: -> integral neglect 0.1000000E-07 :
|
||
|
: -> 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 -24.6539210 -0.246539E+02 0.925E-03 12.19 0.0 T
|
||
|
2 -24.6539210 -0.534087E-08 0.547E-03 12.19 3.9 T
|
||
|
3 -24.6539210 -0.881244E-09 0.269E-04 12.19 79.3 T
|
||
|
4 -24.6539210 -0.765695E-09 0.115E-04 12.19 185.8 T
|
||
|
|
||
|
*** convergence criteria satisfied after 4 iterations ***
|
||
|
|
||
|
# Occupation Energy/Eh Energy/eV
|
||
|
-------------------------------------------------------------
|
||
|
1 2.0000 -0.6385985 -17.3772
|
||
|
... ... ... ...
|
||
|
17 2.0000 -0.4409613 -11.9992
|
||
|
18 2.0000 -0.4297505 -11.6941
|
||
|
19 2.0000 -0.4271425 -11.6231
|
||
|
20 2.0000 -0.4222798 -11.4908
|
||
|
21 2.0000 -0.4194985 -11.4151
|
||
|
22 2.0000 -0.4154207 -11.3042
|
||
|
23 2.0000 -0.4078601 -11.0984 (HOMO)
|
||
|
24 0.0402681 1.0958 (LUMO)
|
||
|
25 0.0513706 1.3979
|
||
|
26 0.0616092 1.6765
|
||
|
27 0.1034358 2.8146
|
||
|
28 0.1144934 3.1155
|
||
|
... ... ...
|
||
|
46 0.3571539 9.7187
|
||
|
-------------------------------------------------------------
|
||
|
HL-Gap 0.4481282 Eh 12.1942 eV
|
||
|
Fermi-level -0.1837960 Eh -5.0013 eV
|
||
|
|
||
|
SCC (total) 0 d, 0 h, 0 min, 0.037 sec
|
||
|
SCC setup ... 0 min, 0.000 sec ( 0.292%)
|
||
|
Dispersion ... 0 min, 0.000 sec ( 0.269%)
|
||
|
classical contributions ... 0 min, 0.000 sec ( 0.099%)
|
||
|
integral evaluation ... 0 min, 0.002 sec ( 5.350%)
|
||
|
iterations ... 0 min, 0.024 sec ( 63.821%)
|
||
|
molecular gradient ... 0 min, 0.011 sec ( 29.531%)
|
||
|
printout ... 0 min, 0.000 sec ( 0.609%)
|
||
|
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: SUMMARY ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: total energy -24.300689883526 Eh ::
|
||
|
:: gradient norm 0.000610109905 Eh/a0 ::
|
||
|
:: HOMO-LUMO gap 12.194188742437 eV ::
|
||
|
::.................................................::
|
||
|
:: SCC energy -24.653920984369 Eh ::
|
||
|
:: -> isotropic ES 0.003015688060 Eh ::
|
||
|
:: -> anisotropic ES 0.005944019806 Eh ::
|
||
|
:: -> anisotropic XC 0.013535819349 Eh ::
|
||
|
:: -> dispersion -0.016740998886 Eh ::
|
||
|
:: repulsion energy 0.353145984380 Eh ::
|
||
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
:: total charge 0.000000000000 e ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
||
|
|
||
|
Property printout bound to 'properties.out'
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| TOTAL ENERGY -24.300689883526 Eh |
|
||
|
| GRADIENT NORM 0.000610109905 Eh/α |
|
||
|
| HOMO-LUMO GAP 12.194188742437 eV |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
------------------------------------------------------------------------
|
||
|
* finished run on 2022/07/20 at 10:52:01.320
|
||
|
------------------------------------------------------------------------
|
||
|
total:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.048 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.029 sec
|
||
|
* ratio c/w: 0.613 speedup
|
||
|
SCF:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.038 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.019 sec
|
||
|
* ratio c/w: 0.511 speedup
|
||
|
|
||
|
|
||
|
------------------------- --------------------
|
||
|
FINAL SINGLE POINT ENERGY -24.300689883530
|
||
|
------------------------- --------------------
|
||
|
|
||
|
*** OPTIMIZATION RUN DONE ***
|
||
|
|
||
|
Timings for individual modules:
|
||
|
|
||
|
Sum of individual times ... 0.926 sec (= 0.015 min)
|
||
|
Geometry relaxation ... 0.461 sec (= 0.008 min) 49.7 %
|
||
|
XTB module ... 0.466 sec (= 0.008 min) 50.3 %
|
||
|
****ORCA TERMINATED NORMALLY****
|
||
|
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 387 msec
|