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2799 lines
152 KiB
2799 lines
152 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 .... 45
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The number of degrees of freedom .... 48
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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) 1.3919 0.620399
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2. B(C 2,C 1) 1.3957 0.611948
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3. B(C 3,C 2) 1.4041 0.593321
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4. B(C 4,C 3) 1.4042 0.593107
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5. B(C 5,C 4) 1.3958 0.611539
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6. B(C 6,C 5) 1.3919 0.620385
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7. B(C 7,C 6) 1.3957 0.611779
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8. B(C 8,C 7) 1.4044 0.592500
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9. B(C 8,C 3) 1.4144 0.571312
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10. B(C 9,C 8) 1.4045 0.592387
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11. B(C 9,C 0) 1.3959 0.611495
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12. B(H 10,C 0) 1.0867 0.364462
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13. B(H 11,C 1) 1.0868 0.364314
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14. B(H 12,C 2) 1.0877 0.363213
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15. B(H 13,C 4) 1.0877 0.363158
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16. B(H 14,C 5) 1.0868 0.364295
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17. B(H 15,C 6) 1.0867 0.364450
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18. B(H 16,C 7) 1.0877 0.363102
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19. B(H 17,C 9) 1.0877 0.363109
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20. A(C 9,C 0,H 10) 119.9743 0.352803
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21. A(C 1,C 0,H 10) 120.0459 0.353668
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22. A(C 1,C 0,C 9) 119.9797 0.433039
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23. A(C 0,C 1,C 2) 119.9932 0.433097
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24. A(C 2,C 1,H 11) 119.9478 0.352823
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25. A(C 0,C 1,H 11) 120.0588 0.353643
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26. A(C 1,C 2,C 3) 120.7496 0.429638
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27. A(C 1,C 2,H 12) 118.9336 0.352642
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28. A(C 3,C 2,H 12) 120.3164 0.350804
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29. A(C 2,C 3,C 4) 121.4537 0.427236
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30. A(C 2,C 3,C 8) 119.2805 0.424382
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31. A(C 4,C 3,C 8) 119.2655 0.424354
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32. A(C 5,C 4,H 13) 118.9074 0.352594
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33. A(C 3,C 4,H 13) 120.3311 0.350774
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34. A(C 3,C 4,C 5) 120.7608 0.429559
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35. A(C 6,C 5,H 14) 120.0685 0.353639
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36. A(C 4,C 5,H 14) 119.9533 0.352780
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37. A(C 4,C 5,C 6) 119.9782 0.433043
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38. A(C 7,C 6,H 15) 119.9749 0.352829
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39. A(C 5,C 6,H 15) 120.0378 0.353664
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40. A(C 5,C 6,C 7) 119.9871 0.433073
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41. A(C 8,C 7,H 16) 120.3196 0.350704
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42. A(C 6,C 7,H 16) 118.9207 0.352608
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43. A(C 6,C 7,C 8) 120.7594 0.429511
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44. A(C 7,C 8,C 9) 121.5134 0.427037
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45. A(C 3,C 8,C 9) 119.2389 0.424262
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46. A(C 3,C 8,C 7) 119.2471 0.424277
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47. A(C 8,C 9,H 17) 120.3290 0.350694
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48. A(C 0,C 9,H 17) 118.9152 0.352581
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49. A(C 0,C 9,C 8) 120.7553 0.429460
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50. D(H 11,C 1,C 0,H 10) -0.1152 0.026636
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51. D(C 2,C 1,C 0,C 9) -0.1863 0.026636
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52. D(H 11,C 1,C 0,C 9) 179.9457 0.026636
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53. D(C 2,C 1,C 0,H 10) 179.7528 0.026636
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54. D(C 3,C 2,C 1,C 0) -0.2982 0.025873
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55. D(H 12,C 2,C 1,H 11) -0.2122 0.025873
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56. D(C 3,C 2,C 1,H 11) 179.5700 0.025873
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57. D(H 12,C 2,C 1,C 0) 179.9197 0.025873
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58. D(C 8,C 3,C 2,H 12) -179.6590 0.024240
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59. D(C 4,C 3,C 2,H 12) 0.5392 0.024240
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60. D(C 4,C 3,C 2,C 1) -179.2400 0.024240
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61. D(C 8,C 3,C 2,C 1) 0.5619 0.024240
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62. D(H 13,C 4,C 3,C 2) -0.0185 0.024221
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63. D(C 5,C 4,C 3,C 8) -0.1324 0.024221
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64. D(C 5,C 4,C 3,C 2) 179.6695 0.024221
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65. D(H 13,C 4,C 3,C 8) -179.8204 0.024221
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66. D(H 14,C 5,C 4,H 13) 0.1419 0.025836
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67. D(H 14,C 5,C 4,C 3) -179.5504 0.025836
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68. D(C 6,C 5,C 4,H 13) -179.9345 0.025836
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69. D(C 6,C 5,C 4,C 3) 0.3732 0.025836
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70. D(H 15,C 6,C 5,H 14) -0.1351 0.026634
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71. D(H 15,C 6,C 5,C 4) 179.9414 0.026634
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72. D(C 7,C 6,C 5,H 14) 179.7141 0.026634
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73. D(C 7,C 6,C 5,C 4) -0.2094 0.026634
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74. D(H 16,C 7,C 6,H 15) -0.1353 0.025858
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75. D(H 16,C 7,C 6,C 5) -179.9845 0.025858
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76. D(C 8,C 7,C 6,H 15) 179.6551 0.025858
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77. D(C 8,C 7,C 6,C 5) -0.1942 0.025858
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78. D(C 9,C 8,C 3,C 2) -0.3436 0.022394
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79. D(C 7,C 8,C 3,C 4) -0.2658 0.022394
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80. D(C 7,C 8,C 3,C 2) 179.9279 0.022394
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81. D(C 9,C 8,C 7,H 16) 0.4962 0.024169
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82. D(C 9,C 8,C 7,C 6) -179.2913 0.024169
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83. D(C 3,C 8,C 7,H 16) -179.7817 0.024169
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|
|
84. D(C 3,C 8,C 7,C 6) 0.4308 0.024169
|
||
|
|
85. D(C 9,C 8,C 3,C 4) 179.4627 0.022394
|
||
|
|
86. D(H 17,C 9,C 8,C 7) -0.1604 0.024159
|
||
|
|
87. D(C 0,C 9,C 8,C 7) 179.5884 0.024159
|
||
|
|
88. D(C 0,C 9,C 8,C 3) -0.1337 0.024159
|
||
|
|
89. D(H 17,C 9,C 0,H 10) 0.2154 0.025832
|
||
|
|
90. D(H 17,C 9,C 0,C 1) -179.8454 0.025832
|
||
|
|
91. D(H 17,C 9,C 8,C 3) -179.8825 0.024159
|
||
|
|
92. D(C 8,C 9,C 0,H 10) -179.5369 0.025832
|
||
|
|
93. D(C 8,C 9,C 0,C 1) 0.4023 0.025832
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
|
||
|
|
Number of atoms .... 18
|
||
|
|
Number of degrees of freedom .... 93
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* GEOMETRY OPTIMIZATION CYCLE 1 *
|
||
|
|
*************************************************************
|
||
|
|
---------------------------------
|
||
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
|
---------------------------------
|
||
|
|
C 2.431150 -0.696950 -0.009500
|
||
|
|
C 2.431520 0.694960 -0.003620
|
||
|
|
C 1.222970 1.392930 0.006450
|
||
|
|
C -0.002180 0.707060 0.004490
|
||
|
|
C -1.226640 1.394340 -0.001370
|
||
|
|
C -2.436240 0.697810 -0.010170
|
||
|
|
C -2.437350 -0.694110 -0.005370
|
||
|
|
C -1.229030 -1.392640 0.003820
|
||
|
|
C -0.003150 -0.707300 0.004240
|
||
|
|
C 1.221920 -1.394170 -0.001390
|
||
|
|
H 3.371650 -1.241270 -0.021400
|
||
|
|
H 3.372300 1.239120 -0.009030
|
||
|
|
H 1.243380 2.480380 0.012260
|
||
|
|
H -1.246110 2.481860 -0.004220
|
||
|
|
H -3.376340 1.243070 -0.022020
|
||
|
|
H -3.378530 -1.237370 -0.011250
|
||
|
|
H -1.250140 -2.480170 0.007200
|
||
|
|
H 1.241860 -2.481720 -0.003600
|
||
|
|
|
||
|
|
----------------------------
|
||
|
|
CARTESIAN COORDINATES (A.U.)
|
||
|
|
----------------------------
|
||
|
|
NO LB ZA FRAG MASS X Y Z
|
||
|
|
0 C 6.0000 0 12.011 4.594208 -1.317045 -0.017952
|
||
|
|
1 C 6.0000 0 12.011 4.594907 1.313284 -0.006841
|
||
|
|
2 C 6.0000 0 12.011 2.311078 2.632256 0.012189
|
||
|
|
3 C 6.0000 0 12.011 -0.004120 1.336150 0.008485
|
||
|
|
4 C 6.0000 0 12.011 -2.318014 2.634921 -0.002589
|
||
|
|
5 C 6.0000 0 12.011 -4.603826 1.318670 -0.019219
|
||
|
|
6 C 6.0000 0 12.011 -4.605924 -1.311678 -0.010148
|
||
|
|
7 C 6.0000 0 12.011 -2.322530 -2.631708 0.007219
|
||
|
|
8 C 6.0000 0 12.011 -0.005953 -1.336603 0.008012
|
||
|
|
9 C 6.0000 0 12.011 2.309094 -2.634599 -0.002627
|
||
|
|
10 H 1.0000 0 1.008 6.371495 -2.345660 -0.040440
|
||
|
|
11 H 1.0000 0 1.008 6.372723 2.341597 -0.017064
|
||
|
|
12 H 1.0000 0 1.008 2.349648 4.687239 0.023168
|
||
|
|
13 H 1.0000 0 1.008 -2.354807 4.690036 -0.007975
|
||
|
|
14 H 1.0000 0 1.008 -6.380358 2.349062 -0.041612
|
||
|
|
15 H 1.0000 0 1.008 -6.384496 -2.338290 -0.021259
|
||
|
|
16 H 1.0000 0 1.008 -2.362422 -4.686842 0.013606
|
||
|
|
17 H 1.0000 0 1.008 2.346775 -4.689771 -0.006803
|
||
|
|
|
||
|
|
-----------------------------------------------------------
|
||
|
|
| ===================== |
|
||
|
|
| 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 2022/07/07 at 15:20:24.123
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| 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 : 18
|
||
|
|
number of electrons : 48
|
||
|
|
charge : 0
|
||
|
|
spin : 0.0
|
||
|
|
first test random number : 0.16668751951752
|
||
|
|
|
||
|
|
ID Z sym. atoms
|
||
|
|
1 6 C 1-10
|
||
|
|
2 1 H 11-18
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| 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 48 :
|
||
|
|
: # atomic orbitals 48 :
|
||
|
|
: # shells 28 :
|
||
|
|
: # electrons 48 :
|
||
|
|
: 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 -25.9378305 -0.259378E+02 0.490E+00 2.96 0.0 T
|
||
|
|
2 -25.9535669 -0.157364E-01 0.293E+00 2.95 1.0 T
|
||
|
|
3 -25.9493759 0.419097E-02 0.679E-01 2.95 1.0 T
|
||
|
|
4 -25.9535699 -0.419396E-02 0.302E-01 2.94 1.0 T
|
||
|
|
5 -25.9552676 -0.169777E-02 0.375E-02 2.94 1.0 T
|
||
|
|
6 -25.9552667 0.971702E-06 0.168E-02 2.94 1.4 T
|
||
|
|
7 -25.9552686 -0.194801E-05 0.193E-03 2.94 12.2 T
|
||
|
|
8 -25.9552686 -0.364200E-07 0.992E-04 2.94 23.8 T
|
||
|
|
9 -25.9552687 -0.123421E-07 0.369E-04 2.94 63.8 T
|
||
|
|
|
||
|
|
*** convergence criteria satisfied after 9 iterations ***
|
||
|
|
|
||
|
|
# Occupation Energy/Eh Energy/eV
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 2.0000 -0.6472061 -17.6114
|
||
|
|
... ... ... ...
|
||
|
|
18 2.0000 -0.4482517 -12.1975
|
||
|
|
19 2.0000 -0.4411147 -12.0033
|
||
|
|
20 2.0000 -0.4226697 -11.5014
|
||
|
|
21 2.0000 -0.4150354 -11.2937
|
||
|
|
22 2.0000 -0.4148640 -11.2890
|
||
|
|
23 2.0000 -0.4003692 -10.8946
|
||
|
|
24 2.0000 -0.3725075 -10.1364 (HOMO)
|
||
|
|
25 -0.2643780 -7.1941 (LUMO)
|
||
|
|
26 -0.2245099 -6.1092
|
||
|
|
27 -0.1904956 -5.1836
|
||
|
|
28 -0.1480238 -4.0279
|
||
|
|
29 -0.0559986 -1.5238
|
||
|
|
... ... ...
|
||
|
|
48 0.6953987 18.9228
|
||
|
|
-------------------------------------------------------------
|
||
|
|
HL-Gap 0.1081295 Eh 2.9424 eV
|
||
|
|
Fermi-level -0.3184427 Eh -8.6653 eV
|
||
|
|
|
||
|
|
SCC (total) 0 d, 0 h, 0 min, 0.033 sec
|
||
|
|
SCC setup ... 0 min, 0.000 sec ( 1.254%)
|
||
|
|
Dispersion ... 0 min, 0.000 sec ( 0.294%)
|
||
|
|
classical contributions ... 0 min, 0.000 sec ( 1.349%)
|
||
|
|
integral evaluation ... 0 min, 0.002 sec ( 7.277%)
|
||
|
|
iterations ... 0 min, 0.024 sec ( 74.474%)
|
||
|
|
molecular gradient ... 0 min, 0.005 sec ( 14.910%)
|
||
|
|
printout ... 0 min, 0.000 sec ( 0.416%)
|
||
|
|
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
:: SUMMARY ::
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
:: total energy -25.471091538491 Eh ::
|
||
|
|
:: gradient norm 0.071009703224 Eh/a0 ::
|
||
|
|
:: HOMO-LUMO gap 2.942352200933 eV ::
|
||
|
|
::.................................................::
|
||
|
|
:: SCC energy -25.955268656392 Eh ::
|
||
|
|
:: -> isotropic ES 0.001051905563 Eh ::
|
||
|
|
:: -> anisotropic ES 0.003464366745 Eh ::
|
||
|
|
:: -> anisotropic XC 0.018143941647 Eh ::
|
||
|
|
:: -> dispersion -0.016596555307 Eh ::
|
||
|
|
:: repulsion energy 0.484141108861 Eh ::
|
||
|
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
|
:: total charge 0.000000000000 e ::
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
|
||
|
|
|
||
|
|
Property printout bound to 'properties.out'
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| TOTAL ENERGY -25.471091538491 Eh |
|
||
|
|
| GRADIENT NORM 0.071009703224 Eh/α |
|
||
|
|
| HOMO-LUMO GAP 2.942352200933 eV |
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
* finished run on 2022/07/07 at 15:20:24.190
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
total:
|
||
|
|
* wall-time: 0 d, 0 h, 0 min, 0.067 sec
|
||
|
|
* cpu-time: 0 d, 0 h, 0 min, 0.030 sec
|
||
|
|
* ratio c/w: 0.447 speedup
|
||
|
|
SCF:
|
||
|
|
* wall-time: 0 d, 0 h, 0 min, 0.033 sec
|
||
|
|
* cpu-time: 0 d, 0 h, 0 min, 0.017 sec
|
||
|
|
* ratio c/w: 0.526 speedup
|
||
|
|
|
||
|
|
|
||
|
|
------------------------- --------------------
|
||
|
|
FINAL SINGLE POINT ENERGY -25.471091538490
|
||
|
|
------------------------- --------------------
|
||
|
|
|
||
|
|
------------------------------------------------------------------------------
|
||
|
|
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 .... 18
|
||
|
|
Number of internal coordinates .... 93
|
||
|
|
Current Energy .... -25.471091538 Eh
|
||
|
|
Current gradient norm .... 0.071009703 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 .... 0.996117656
|
||
|
|
Lowest eigenvalues of augmented Hessian:
|
||
|
|
-0.004132750 0.023561830 0.023760870 0.023823661 0.024903798
|
||
|
|
Length of the computed step .... 0.088375005
|
||
|
|
The final length of the internal step .... 0.088375005
|
||
|
|
Converting the step to cartesian space:
|
||
|
|
Initial RMS(Int)= 0.0091640611
|
||
|
|
Transforming coordinates:
|
||
|
|
Iter 0: RMS(Cart)= 0.0157440434 RMS(Int)= 0.9212153429
|
||
|
|
Iter 1: RMS(Cart)= 0.0000674589 RMS(Int)= 0.0000407755
|
||
|
|
Iter 2: RMS(Cart)= 0.0000006676 RMS(Int)= 0.0000005505
|
||
|
|
Iter 3: RMS(Cart)= 0.0000000061 RMS(Int)= 0.0000000064
|
||
|
|
done
|
||
|
|
Storing new coordinates .... done
|
||
|
|
|
||
|
|
.--------------------.
|
||
|
|
----------------------|Geometry convergence|-------------------------
|
||
|
|
Item value Tolerance Converged
|
||
|
|
---------------------------------------------------------------------
|
||
|
|
RMS gradient 0.0050308342 0.0001000000 NO
|
||
|
|
MAX gradient 0.0221288524 0.0003000000 NO
|
||
|
|
RMS step 0.0091640611 0.0020000000 NO
|
||
|
|
MAX step 0.0363998477 0.0040000000 NO
|
||
|
|
........................................................
|
||
|
|
Max(Bonds) 0.0193 Max(Angles) 0.43
|
||
|
|
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) 1.3919 -0.005403 0.0041 1.3960
|
||
|
|
2. B(C 2,C 1) 1.3957 0.021967 -0.0191 1.3766
|
||
|
|
3. B(C 3,C 2) 1.4041 -0.001118 0.0012 1.4053
|
||
|
|
4. B(C 4,C 3) 1.4042 -0.001033 0.0012 1.4053
|
||
|
|
5. B(C 5,C 4) 1.3958 0.022103 -0.0192 1.3766
|
||
|
|
6. B(C 6,C 5) 1.3919 -0.005402 0.0041 1.3960
|
||
|
|
7. B(C 7,C 6) 1.3957 0.022044 -0.0192 1.3766
|
||
|
|
8. B(C 8,C 7) 1.4044 -0.000763 0.0009 1.4054
|
||
|
|
9. B(C 8,C 3) 1.4144 -0.005120 0.0057 1.4201
|
||
|
|
10. B(C 9,C 8) 1.4045 -0.000731 0.0009 1.4054
|
||
|
|
11. B(C 9,C 0) 1.3959 0.022129 -0.0193 1.3766
|
||
|
|
12. B(H 10,C 0) 1.0867 0.004551 -0.0065 1.0802
|
||
|
|
13. B(H 11,C 1) 1.0868 0.004601 -0.0066 1.0802
|
||
|
|
14. B(H 12,C 2) 1.0877 0.004822 -0.0069 1.0807
|
||
|
|
15. B(H 13,C 4) 1.0877 0.004845 -0.0070 1.0807
|
||
|
|
16. B(H 14,C 5) 1.0868 0.004625 -0.0066 1.0802
|
||
|
|
17. B(H 15,C 6) 1.0867 0.004548 -0.0065 1.0802
|
||
|
|
18. B(H 16,C 7) 1.0877 0.004871 -0.0070 1.0807
|
||
|
|
19. B(H 17,C 9) 1.0877 0.004872 -0.0070 1.0807
|
||
|
|
20. A(C 9,C 0,H 10) 119.97 0.001753 -0.20 119.77
|
||
|
|
21. A(C 1,C 0,H 10) 120.05 0.001159 -0.11 119.94
|
||
|
|
22. A(C 1,C 0,C 9) 119.98 -0.002913 0.31 120.29
|
||
|
|
23. A(C 0,C 1,C 2) 119.99 -0.002826 0.30 120.29
|
||
|
|
24. A(C 2,C 1,H 11) 119.95 0.001658 -0.19 119.76
|
||
|
|
25. A(C 0,C 1,H 11) 120.06 0.001168 -0.11 119.95
|
||
|
|
26. A(C 1,C 2,C 3) 120.75 0.000834 -0.09 120.65
|
||
|
|
27. A(C 1,C 2,H 12) 118.93 -0.002503 0.38 119.32
|
||
|
|
28. A(C 3,C 2,H 12) 120.32 0.001668 -0.29 120.03
|
||
|
|
29. A(C 2,C 3,C 4) 121.45 -0.004232 0.43 121.89
|
||
|
|
30. A(C 2,C 3,C 8) 119.28 0.002144 -0.22 119.06
|
||
|
|
31. A(C 4,C 3,C 8) 119.27 0.002088 -0.21 119.05
|
||
|
|
32. A(C 5,C 4,H 13) 118.91 -0.002544 0.39 119.30
|
||
|
|
33. A(C 3,C 4,H 13) 120.33 0.001700 -0.29 120.04
|
||
|
|
34. A(C 3,C 4,C 5) 120.76 0.000843 -0.10 120.66
|
||
|
|
35. A(C 6,C 5,H 14) 120.07 0.001190 -0.11 119.96
|
||
|
|
36. A(C 4,C 5,H 14) 119.95 0.001688 -0.19 119.76
|
||
|
|
37. A(C 4,C 5,C 6) 119.98 -0.002879 0.31 120.28
|
||
|
|
38. A(C 7,C 6,H 15) 119.97 0.001743 -0.20 119.77
|
||
|
|
39. A(C 5,C 6,H 15) 120.04 0.001137 -0.10 119.93
|
||
|
|
40. A(C 5,C 6,C 7) 119.99 -0.002880 0.30 120.29
|
||
|
|
41. A(C 8,C 7,H 16) 120.32 0.001702 -0.29 120.03
|
||
|
|
42. A(C 6,C 7,H 16) 118.92 -0.002513 0.39 119.31
|
||
|
|
43. A(C 6,C 7,C 8) 120.76 0.000811 -0.10 120.66
|
||
|
|
44. A(C 7,C 8,C 9) 121.51 -0.003997 0.40 121.92
|
||
|
|
45. A(C 3,C 8,C 9) 119.24 0.001981 -0.20 119.04
|
||
|
|
46. A(C 3,C 8,C 7) 119.25 0.002016 -0.20 119.04
|
||
|
|
47. A(C 8,C 9,H 17) 120.33 0.001730 -0.29 120.03
|
||
|
|
48. A(C 0,C 9,H 17) 118.92 -0.002508 0.39 119.30
|
||
|
|
49. A(C 0,C 9,C 8) 120.76 0.000778 -0.09 120.66
|
||
|
|
50. D(H 11,C 1,C 0,H 10) -0.12 -0.000005 0.02 -0.09
|
||
|
|
51. D(C 2,C 1,C 0,C 9) -0.19 -0.000032 0.08 -0.10
|
||
|
|
52. D(H 11,C 1,C 0,C 9) 179.95 0.000031 -0.04 179.91
|
||
|
|
53. D(C 2,C 1,C 0,H 10) 179.75 -0.000068 0.14 179.89
|
||
|
|
54. D(C 3,C 2,C 1,C 0) -0.30 -0.000070 0.17 -0.13
|
||
|
|
55. D(H 12,C 2,C 1,H 11) -0.21 -0.000047 0.10 -0.12
|
||
|
|
56. D(C 3,C 2,C 1,H 11) 179.57 -0.000134 0.28 179.85
|
||
|
|
57. D(H 12,C 2,C 1,C 0) 179.92 0.000016 -0.02 179.90
|
||
|
|
58. D(C 8,C 3,C 2,H 12) -179.66 0.000059 -0.10 -179.76
|
||
|
|
59. D(C 4,C 3,C 2,H 12) 0.54 0.000086 -0.17 0.37
|
||
|
|
60. D(C 4,C 3,C 2,C 1) -179.24 0.000183 -0.36 -179.60
|
||
|
|
61. D(C 8,C 3,C 2,C 1) 0.56 0.000156 -0.29 0.27
|
||
|
|
62. D(H 13,C 4,C 3,C 2) -0.02 0.000044 -0.07 -0.08
|
||
|
|
63. D(C 5,C 4,C 3,C 8) -0.13 -0.000055 0.09 -0.05
|
||
|
|
64. D(C 5,C 4,C 3,C 2) 179.67 -0.000081 0.16 179.83
|
||
|
|
65. D(H 13,C 4,C 3,C 8) -179.82 0.000071 -0.14 -179.96
|
||
|
|
66. D(H 14,C 5,C 4,H 13) 0.14 0.000031 -0.04 0.10
|
||
|
|
67. D(H 14,C 5,C 4,C 3) -179.55 0.000141 -0.26 -179.81
|
||
|
|
68. D(C 6,C 5,C 4,H 13) -179.93 -0.000010 0.03 -179.91
|
||
|
|
69. D(C 6,C 5,C 4,C 3) 0.37 0.000101 -0.19 0.18
|
||
|
|
70. D(H 15,C 6,C 5,H 14) -0.14 -0.000012 0.03 -0.10
|
||
|
|
71. D(H 15,C 6,C 5,C 4) 179.94 0.000028 -0.03 179.91
|
||
|
|
72. D(C 7,C 6,C 5,H 14) 179.71 -0.000078 0.16 179.88
|
||
|
|
73. D(C 7,C 6,C 5,C 4) -0.21 -0.000038 0.09 -0.12
|
||
|
|
74. D(H 16,C 7,C 6,H 15) -0.14 -0.000029 0.06 -0.08
|
||
|
|
75. D(H 16,C 7,C 6,C 5) -179.98 0.000038 -0.07 -180.05
|
||
|
|
76. D(C 8,C 7,C 6,H 15) 179.66 -0.000109 0.23 179.89
|
||
|
|
77. D(C 8,C 7,C 6,C 5) -0.19 -0.000042 0.11 -0.09
|
||
|
|
78. D(C 9,C 8,C 3,C 2) -0.34 -0.000083 0.17 -0.18
|
||
|
|
79. D(C 7,C 8,C 3,C 4) -0.27 -0.000055 0.12 -0.15
|
||
|
|
80. D(C 7,C 8,C 3,C 2) 179.93 -0.000017 0.04 179.97
|
||
|
|
81. D(C 9,C 8,C 7,H 16) 0.50 0.000076 -0.16 0.34
|
||
|
|
82. D(C 9,C 8,C 7,C 6) -179.29 0.000165 -0.34 -179.63
|
||
|
|
83. D(C 3,C 8,C 7,H 16) -179.78 0.000025 -0.04 -179.82
|
||
|
|
84. D(C 3,C 8,C 7,C 6) 0.43 0.000115 -0.21 0.22
|
||
|
|
85. D(C 9,C 8,C 3,C 4) 179.46 -0.000122 0.24 179.70
|
||
|
|
86. D(H 17,C 9,C 8,C 7) -0.16 0.000007 0.01 -0.15
|
||
|
|
87. D(C 0,C 9,C 8,C 7) 179.59 -0.000103 0.20 179.79
|
||
|
|
88. D(C 0,C 9,C 8,C 3) -0.13 -0.000053 0.08 -0.06
|
||
|
|
89. D(H 17,C 9,C 0,H 10) 0.22 0.000043 -0.07 0.15
|
||
|
|
90. D(H 17,C 9,C 0,C 1) -179.85 0.000007 -0.01 -179.86
|
||
|
|
91. D(H 17,C 9,C 8,C 3) -179.88 0.000058 -0.12 -180.00
|
||
|
|
92. D(C 8,C 9,C 0,H 10) -179.54 0.000141 -0.26 -179.80
|
||
|
|
93. D(C 8,C 9,C 0,C 1) 0.40 0.000105 -0.20 0.20
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* GEOMETRY OPTIMIZATION CYCLE 2 *
|
||
|
|
*************************************************************
|
||
|
|
---------------------------------
|
||
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
|
---------------------------------
|
||
|
|
C 2.414135 -0.699086 -0.006775
|
||
|
|
C 2.414821 0.696963 -0.003313
|
||
|
|
C 1.226571 1.391929 0.001600
|
||
|
|
C -0.002248 0.710122 0.000415
|
||
|
|
C -1.230322 1.393304 -0.002910
|
||
|
|
C -2.419482 0.699799 -0.007574
|
||
|
|
C -2.420363 -0.696257 -0.005261
|
||
|
|
C -1.232213 -1.391384 -0.000676
|
||
|
|
C -0.003141 -0.709920 -0.000088
|
||
|
|
C 1.225136 -1.392847 -0.003148
|
||
|
|
H 3.349911 -1.238622 -0.012404
|
||
|
|
H 3.351074 1.235770 -0.004726
|
||
|
|
H 1.245529 2.472464 0.005901
|
||
|
|
H -1.248272 2.473872 -0.003264
|
||
|
|
H -3.355040 1.239745 -0.013198
|
||
|
|
H -3.356808 -1.234683 -0.007451
|
||
|
|
H -1.251490 -2.471930 0.001927
|
||
|
|
H 1.243243 -2.473410 -0.003535
|
||
|
|
|
||
|
|
----------------------------
|
||
|
|
CARTESIAN COORDINATES (A.U.)
|
||
|
|
----------------------------
|
||
|
|
NO LB ZA FRAG MASS X Y Z
|
||
|
|
0 C 6.0000 0 12.011 4.562053 -1.321081 -0.012803
|
||
|
|
1 C 6.0000 0 12.011 4.563350 1.317068 -0.006261
|
||
|
|
2 C 6.0000 0 12.011 2.317883 2.630365 0.003024
|
||
|
|
3 C 6.0000 0 12.011 -0.004248 1.341937 0.000784
|
||
|
|
4 C 6.0000 0 12.011 -2.324972 2.632963 -0.005498
|
||
|
|
5 C 6.0000 0 12.011 -4.572159 1.322429 -0.014313
|
||
|
|
6 C 6.0000 0 12.011 -4.573822 -1.315735 -0.009942
|
||
|
|
7 C 6.0000 0 12.011 -2.328545 -2.629334 -0.001277
|
||
|
|
8 C 6.0000 0 12.011 -0.005936 -1.341554 -0.000167
|
||
|
|
9 C 6.0000 0 12.011 2.315172 -2.632099 -0.005949
|
||
|
|
10 H 1.0000 0 1.008 6.330413 -2.340656 -0.023440
|
||
|
|
11 H 1.0000 0 1.008 6.332611 2.335267 -0.008931
|
||
|
|
12 H 1.0000 0 1.008 2.353709 4.672280 0.011152
|
||
|
|
13 H 1.0000 0 1.008 -2.358892 4.674940 -0.006168
|
||
|
|
14 H 1.0000 0 1.008 -6.340108 2.342778 -0.024940
|
||
|
|
15 H 1.0000 0 1.008 -6.343447 -2.333212 -0.014081
|
||
|
|
16 H 1.0000 0 1.008 -2.364973 -4.671270 0.003642
|
||
|
|
17 H 1.0000 0 1.008 2.349389 -4.674068 -0.006680
|
||
|
|
|
||
|
|
-----------------------------------------------------------
|
||
|
|
| ===================== |
|
||
|
|
| 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 2022/07/07 at 15:20:24.249
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| 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 : 18
|
||
|
|
number of electrons : 48
|
||
|
|
charge : 0
|
||
|
|
spin : 0.0
|
||
|
|
first test random number : 0.97338280632673
|
||
|
|
|
||
|
|
ID Z sym. atoms
|
||
|
|
1 6 C 1-10
|
||
|
|
2 1 H 11-18
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| 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 48 :
|
||
|
|
: # atomic orbitals 48 :
|
||
|
|
: # shells 28 :
|
||
|
|
: # electrons 48 :
|
||
|
|
: 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 -25.9786931 -0.259787E+02 0.118E-01 3.13 0.0 T
|
||
|
|
2 -25.9787030 -0.990911E-05 0.763E-02 3.13 1.0 T
|
||
|
|
3 -25.9786939 0.909114E-05 0.262E-02 3.13 1.0 T
|
||
|
|
4 -25.9787067 -0.128128E-04 0.391E-03 3.13 6.0 T
|
||
|
|
5 -25.9787069 -0.216495E-06 0.150E-03 3.13 15.7 T
|
||
|
|
6 -25.9787069 -0.409635E-09 0.282E-04 3.13 83.5 T
|
||
|
|
7 -25.9787069 -0.118472E-08 0.682E-05 3.13 345.6 T
|
||
|
|
|
||
|
|
*** convergence criteria satisfied after 7 iterations ***
|
||
|
|
|
||
|
|
# Occupation Energy/Eh Energy/eV
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 2.0000 -0.6478438 -17.6287
|
||
|
|
... ... ... ...
|
||
|
|
18 2.0000 -0.4501446 -12.2491
|
||
|
|
19 2.0000 -0.4405135 -11.9870
|
||
|
|
20 2.0000 -0.4241827 -11.5426
|
||
|
|
21 2.0000 -0.4148178 -11.2878
|
||
|
|
22 2.0000 -0.4138409 -11.2612
|
||
|
|
23 2.0000 -0.3992694 -10.8647
|
||
|
|
24 2.0000 -0.3754932 -10.2177 (HOMO)
|
||
|
|
25 -0.2603377 -7.0841 (LUMO)
|
||
|
|
26 -0.2253287 -6.1315
|
||
|
|
27 -0.1874631 -5.1011
|
||
|
|
28 -0.1438227 -3.9136
|
||
|
|
29 -0.0535899 -1.4583
|
||
|
|
... ... ...
|
||
|
|
48 0.7057252 19.2038
|
||
|
|
-------------------------------------------------------------
|
||
|
|
HL-Gap 0.1151555 Eh 3.1335 eV
|
||
|
|
Fermi-level -0.3179155 Eh -8.6509 eV
|
||
|
|
|
||
|
|
SCC (total) 0 d, 0 h, 0 min, 0.012 sec
|
||
|
|
SCC setup ... 0 min, 0.000 sec ( 1.173%)
|
||
|
|
Dispersion ... 0 min, 0.000 sec ( 0.883%)
|
||
|
|
classical contributions ... 0 min, 0.000 sec ( 0.279%)
|
||
|
|
integral evaluation ... 0 min, 0.002 sec ( 16.129%)
|
||
|
|
iterations ... 0 min, 0.005 sec ( 39.377%)
|
||
|
|
molecular gradient ... 0 min, 0.005 sec ( 40.857%)
|
||
|
|
printout ... 0 min, 0.000 sec ( 1.212%)
|
||
|
|
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
:: SUMMARY ::
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
:: total energy -25.473780378997 Eh ::
|
||
|
|
:: gradient norm 0.030672666701 Eh/a0 ::
|
||
|
|
:: HOMO-LUMO gap 3.133541874372 eV ::
|
||
|
|
::.................................................::
|
||
|
|
:: SCC energy -25.978706936102 Eh ::
|
||
|
|
:: -> isotropic ES 0.001098325498 Eh ::
|
||
|
|
:: -> anisotropic ES 0.003287034302 Eh ::
|
||
|
|
:: -> anisotropic XC 0.017444908307 Eh ::
|
||
|
|
:: -> dispersion -0.016648746260 Eh ::
|
||
|
|
:: repulsion energy 0.504889662072 Eh ::
|
||
|
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
|
:: total charge 0.000000000000 e ::
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
|
||
|
|
|
||
|
|
Property printout bound to 'properties.out'
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| TOTAL ENERGY -25.473780378997 Eh |
|
||
|
|
| GRADIENT NORM 0.030672666701 Eh/α |
|
||
|
|
| HOMO-LUMO GAP 3.133541874372 eV |
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
* finished run on 2022/07/07 at 15:20:24.273
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
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, 0.012 sec
|
||
|
|
* cpu-time: 0 d, 0 h, 0 min, 0.012 sec
|
||
|
|
* ratio c/w: 0.953 speedup
|
||
|
|
|
||
|
|
|
||
|
|
------------------------- --------------------
|
||
|
|
FINAL SINGLE POINT ENERGY -25.473780379000
|
||
|
|
------------------------- --------------------
|
||
|
|
|
||
|
|
------------------------------------------------------------------------------
|
||
|
|
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 .... 18
|
||
|
|
Number of internal coordinates .... 93
|
||
|
|
Current Energy .... -25.473780379 Eh
|
||
|
|
Current gradient norm .... 0.030672667 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 .... 0.998670259
|
||
|
|
Lowest eigenvalues of augmented Hessian:
|
||
|
|
-0.000820603 0.023553763 0.023759735 0.023815039 0.024903442
|
||
|
|
Length of the computed step .... 0.051621668
|
||
|
|
The final length of the internal step .... 0.051621668
|
||
|
|
Converting the step to cartesian space:
|
||
|
|
Initial RMS(Int)= 0.0053529176
|
||
|
|
Transforming coordinates:
|
||
|
|
Iter 0: RMS(Cart)= 0.0056691765 RMS(Int)= 0.9213178531
|
||
|
|
Iter 1: RMS(Cart)= 0.0000279178 RMS(Int)= 0.0000204559
|
||
|
|
Iter 2: RMS(Cart)= 0.0000001448 RMS(Int)= 0.0000001733
|
||
|
|
Iter 3: RMS(Cart)= 0.0000000014 RMS(Int)= 0.0000000012
|
||
|
|
done
|
||
|
|
Storing new coordinates .... done
|
||
|
|
|
||
|
|
.--------------------.
|
||
|
|
----------------------|Geometry convergence|-------------------------
|
||
|
|
Item value Tolerance Converged
|
||
|
|
---------------------------------------------------------------------
|
||
|
|
Energy change -0.0026888405 0.0000050000 NO
|
||
|
|
RMS gradient 0.0017415727 0.0001000000 NO
|
||
|
|
MAX gradient 0.0065339717 0.0003000000 NO
|
||
|
|
RMS step 0.0053529176 0.0020000000 NO
|
||
|
|
MAX step 0.0180089755 0.0040000000 NO
|
||
|
|
........................................................
|
||
|
|
Max(Bonds) 0.0095 Max(Angles) 0.54
|
||
|
|
Max(Dihed) 0.28 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) 1.3961 -0.004165 0.0052 1.4012
|
||
|
|
2. B(C 2,C 1) 1.3766 0.006498 -0.0095 1.3671
|
||
|
|
3. B(C 3,C 2) 1.4053 -0.002635 0.0035 1.4088
|
||
|
|
4. B(C 4,C 3) 1.4053 -0.002613 0.0034 1.4088
|
||
|
|
5. B(C 5,C 4) 1.3766 0.006530 -0.0095 1.3671
|
||
|
|
6. B(C 6,C 5) 1.3961 -0.004165 0.0052 1.4012
|
||
|
|
7. B(C 7,C 6) 1.3766 0.006508 -0.0095 1.3671
|
||
|
|
8. B(C 8,C 7) 1.4054 -0.002571 0.0034 1.4087
|
||
|
|
9. B(C 8,C 3) 1.4200 -0.001107 0.0022 1.4223
|
||
|
|
10. B(C 9,C 8) 1.4054 -0.002557 0.0034 1.4087
|
||
|
|
11. B(C 9,C 0) 1.3766 0.006534 -0.0095 1.3671
|
||
|
|
12. B(H 10,C 0) 1.0802 -0.000064 -0.0004 1.0798
|
||
|
|
13. B(H 11,C 1) 1.0802 -0.000047 -0.0004 1.0798
|
||
|
|
14. B(H 12,C 2) 1.0807 0.000088 -0.0007 1.0800
|
||
|
|
15. B(H 13,C 4) 1.0807 0.000088 -0.0007 1.0800
|
||
|
|
16. B(H 14,C 5) 1.0802 -0.000052 -0.0004 1.0798
|
||
|
|
17. B(H 15,C 6) 1.0802 -0.000059 -0.0004 1.0798
|
||
|
|
18. B(H 16,C 7) 1.0807 0.000088 -0.0007 1.0800
|
||
|
|
19. B(H 17,C 9) 1.0807 0.000085 -0.0007 1.0800
|
||
|
|
20. A(C 9,C 0,H 10) 119.77 -0.000321 0.08 119.85
|
||
|
|
21. A(C 1,C 0,H 10) 119.94 0.000873 -0.18 119.76
|
||
|
|
22. A(C 1,C 0,C 9) 120.29 -0.000553 0.10 120.39
|
||
|
|
23. A(C 0,C 1,C 2) 120.29 -0.000529 0.09 120.39
|
||
|
|
24. A(C 2,C 1,H 11) 119.76 -0.000359 0.09 119.85
|
||
|
|
25. A(C 0,C 1,H 11) 119.95 0.000888 -0.19 119.76
|
||
|
|
26. A(C 1,C 2,C 3) 120.65 -0.000242 0.05 120.70
|
||
|
|
27. A(C 1,C 2,H 12) 119.32 -0.002015 0.49 119.81
|
||
|
|
28. A(C 3,C 2,H 12) 120.03 0.002257 -0.54 119.49
|
||
|
|
29. A(C 2,C 3,C 4) 121.89 -0.001598 0.29 122.18
|
||
|
|
30. A(C 2,C 3,C 8) 119.06 0.000812 -0.15 118.91
|
||
|
|
31. A(C 4,C 3,C 8) 119.05 0.000786 -0.14 118.91
|
||
|
|
32. A(C 5,C 4,H 13) 119.30 -0.002051 0.50 119.80
|
||
|
|
33. A(C 3,C 4,H 13) 120.04 0.002275 -0.54 119.50
|
||
|
|
34. A(C 3,C 4,C 5) 120.66 -0.000224 0.04 120.71
|
||
|
|
35. A(C 6,C 5,H 14) 119.95 0.000904 -0.19 119.77
|
||
|
|
36. A(C 4,C 5,H 14) 119.76 -0.000348 0.09 119.85
|
||
|
|
37. A(C 4,C 5,C 6) 120.29 -0.000556 0.10 120.38
|
||
|
|
38. A(C 7,C 6,H 15) 119.77 -0.000322 0.08 119.86
|
||
|
|
39. A(C 5,C 6,H 15) 119.93 0.000859 -0.18 119.76
|
||
|
|
40. A(C 5,C 6,C 7) 120.29 -0.000538 0.09 120.39
|
||
|
|
41. A(C 8,C 7,H 16) 120.03 0.002256 -0.54 119.49
|
||
|
|
42. A(C 6,C 7,H 16) 119.31 -0.002032 0.49 119.80
|
||
|
|
43. A(C 6,C 7,C 8) 120.66 -0.000224 0.04 120.71
|
||
|
|
44. A(C 7,C 8,C 9) 121.92 -0.001498 0.27 122.19
|
||
|
|
45. A(C 3,C 8,C 9) 119.04 0.000742 -0.13 118.90
|
||
|
|
46. A(C 3,C 8,C 7) 119.04 0.000756 -0.14 118.91
|
||
|
|
47. A(C 8,C 9,H 17) 120.03 0.002270 -0.54 119.49
|
||
|
|
48. A(C 0,C 9,H 17) 119.30 -0.002038 0.50 119.80
|
||
|
|
49. A(C 0,C 9,C 8) 120.66 -0.000232 0.04 120.71
|
||
|
|
50. D(H 11,C 1,C 0,H 10) -0.09 -0.000014 0.04 -0.05
|
||
|
|
51. D(C 2,C 1,C 0,C 9) -0.10 -0.000022 0.07 -0.03
|
||
|
|
52. D(H 11,C 1,C 0,C 9) 179.91 -0.000012 0.04 179.95
|
||
|
|
53. D(C 2,C 1,C 0,H 10) 179.89 -0.000024 0.08 179.97
|
||
|
|
54. D(C 3,C 2,C 1,C 0) -0.13 -0.000032 0.11 -0.03
|
||
|
|
55. D(H 12,C 2,C 1,H 11) -0.12 -0.000026 0.08 -0.03
|
||
|
|
56. D(C 3,C 2,C 1,H 11) 179.85 -0.000041 0.14 179.99
|
||
|
|
57. D(H 12,C 2,C 1,C 0) 179.90 -0.000016 0.05 179.95
|
||
|
|
58. D(C 8,C 3,C 2,H 12) -179.76 0.000048 -0.15 -179.91
|
||
|
|
59. D(C 4,C 3,C 2,H 12) 0.37 0.000069 -0.23 0.14
|
||
|
|
60. D(C 4,C 3,C 2,C 1) -179.60 0.000086 -0.28 -179.89
|
||
|
|
61. D(C 8,C 3,C 2,C 1) 0.27 0.000065 -0.21 0.06
|
||
|
|
62. D(H 13,C 4,C 3,C 2) -0.08 -0.000003 0.02 -0.07
|
||
|
|
63. D(C 5,C 4,C 3,C 8) -0.05 -0.000018 0.05 0.00
|
||
|
|
64. D(C 5,C 4,C 3,C 2) 179.83 -0.000039 0.12 179.95
|
||
|
|
65. D(H 13,C 4,C 3,C 8) -179.96 0.000017 -0.06 -180.01
|
||
|
|
66. D(H 14,C 5,C 4,H 13) 0.10 0.000017 -0.05 0.06
|
||
|
|
67. D(H 14,C 5,C 4,C 3) -179.81 0.000048 -0.15 -179.96
|
||
|
|
68. D(C 6,C 5,C 4,H 13) -179.91 0.000015 -0.04 -179.95
|
||
|
|
69. D(C 6,C 5,C 4,C 3) 0.18 0.000046 -0.14 0.04
|
||
|
|
70. D(H 15,C 6,C 5,H 14) -0.10 -0.000016 0.05 -0.05
|
||
|
|
71. D(H 15,C 6,C 5,C 4) 179.91 -0.000014 0.05 179.95
|
||
|
|
72. D(C 7,C 6,C 5,H 14) 179.88 -0.000028 0.09 179.97
|
||
|
|
73. D(C 7,C 6,C 5,C 4) -0.11 -0.000026 0.08 -0.03
|
||
|
|
74. D(H 16,C 7,C 6,H 15) -0.08 -0.000016 0.05 -0.03
|
||
|
|
75. D(H 16,C 7,C 6,C 5) 179.95 -0.000005 0.01 179.96
|
||
|
|
76. D(C 8,C 7,C 6,H 15) 179.89 -0.000031 0.10 179.99
|
||
|
|
77. D(C 8,C 7,C 6,C 5) -0.09 -0.000020 0.07 -0.02
|
||
|
|
78. D(C 9,C 8,C 3,C 2) -0.18 -0.000039 0.13 -0.05
|
||
|
|
79. D(C 7,C 8,C 3,C 4) -0.15 -0.000031 0.10 -0.05
|
||
|
|
80. D(C 7,C 8,C 3,C 2) 179.97 -0.000008 0.03 180.00
|
||
|
|
81. D(C 9,C 8,C 7,H 16) 0.34 0.000063 -0.21 0.13
|
||
|
|
82. D(C 9,C 8,C 7,C 6) -179.63 0.000080 -0.26 -179.89
|
||
|
|
83. D(C 3,C 8,C 7,H 16) -179.82 0.000034 -0.10 -179.92
|
||
|
|
84. D(C 3,C 8,C 7,C 6) 0.22 0.000051 -0.16 0.06
|
||
|
|
85. D(C 9,C 8,C 3,C 4) 179.70 -0.000063 0.20 179.91
|
||
|
|
86. D(H 17,C 9,C 8,C 7) -0.15 -0.000022 0.08 -0.08
|
||
|
|
87. D(C 0,C 9,C 8,C 7) 179.79 -0.000048 0.15 179.95
|
||
|
|
88. D(C 0,C 9,C 8,C 3) -0.06 -0.000019 0.05 -0.01
|
||
|
|
89. D(H 17,C 9,C 0,H 10) 0.15 0.000027 -0.08 0.07
|
||
|
|
90. D(H 17,C 9,C 0,C 1) -179.86 0.000026 -0.08 -179.94
|
||
|
|
91. D(H 17,C 9,C 8,C 3) 180.00 0.000007 -0.03 179.97
|
||
|
|
92. D(C 8,C 9,C 0,H 10) -179.80 0.000051 -0.15 -179.95
|
||
|
|
93. D(C 8,C 9,C 0,C 1) 0.20 0.000049 -0.15 0.04
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* GEOMETRY OPTIMIZATION CYCLE 3 *
|
||
|
|
*************************************************************
|
||
|
|
---------------------------------
|
||
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
|
---------------------------------
|
||
|
|
C 2.409372 -0.701688 -0.004234
|
||
|
|
C 2.410206 0.699518 -0.002826
|
||
|
|
C 1.231309 1.391746 -0.001635
|
||
|
|
C -0.002290 0.711390 -0.002322
|
||
|
|
C -1.235103 1.393136 -0.003468
|
||
|
|
C -2.414829 0.702338 -0.005136
|
||
|
|
C -2.415627 -0.698874 -0.004917
|
||
|
|
C -1.236757 -1.391091 -0.003651
|
||
|
|
C -0.003136 -0.710880 -0.002942
|
||
|
|
C 1.229694 -1.392523 -0.003833
|
||
|
|
H 3.346481 -1.238191 -0.005706
|
||
|
|
H 3.347900 1.234992 -0.002411
|
||
|
|
H 1.242874 2.471682 0.000280
|
||
|
|
H -1.245553 2.473090 -0.002787
|
||
|
|
H -3.351855 1.238953 -0.006690
|
||
|
|
H -3.353384 -1.234256 -0.005517
|
||
|
|
H -1.248416 -2.471034 -0.002835
|
||
|
|
H 1.240154 -2.472478 -0.003851
|
||
|
|
|
||
|
|
----------------------------
|
||
|
|
CARTESIAN COORDINATES (A.U.)
|
||
|
|
----------------------------
|
||
|
|
NO LB ZA FRAG MASS X Y Z
|
||
|
|
0 C 6.0000 0 12.011 4.553053 -1.325998 -0.008000
|
||
|
|
1 C 6.0000 0 12.011 4.554629 1.321898 -0.005340
|
||
|
|
2 C 6.0000 0 12.011 2.326836 2.630018 -0.003091
|
||
|
|
3 C 6.0000 0 12.011 -0.004327 1.344333 -0.004389
|
||
|
|
4 C 6.0000 0 12.011 -2.334006 2.632645 -0.006554
|
||
|
|
5 C 6.0000 0 12.011 -4.563365 1.327226 -0.009706
|
||
|
|
6 C 6.0000 0 12.011 -4.564873 -1.320681 -0.009292
|
||
|
|
7 C 6.0000 0 12.011 -2.337132 -2.628781 -0.006899
|
||
|
|
8 C 6.0000 0 12.011 -0.005925 -1.343369 -0.005560
|
||
|
|
9 C 6.0000 0 12.011 2.323785 -2.631486 -0.007243
|
||
|
|
10 H 1.0000 0 1.008 6.323932 -2.339841 -0.010783
|
||
|
|
11 H 1.0000 0 1.008 6.326614 2.333797 -0.004556
|
||
|
|
12 H 1.0000 0 1.008 2.348692 4.670801 0.000530
|
||
|
|
13 H 1.0000 0 1.008 -2.353753 4.673462 -0.005266
|
||
|
|
14 H 1.0000 0 1.008 -6.334088 2.341283 -0.012641
|
||
|
|
15 H 1.0000 0 1.008 -6.336977 -2.332406 -0.010426
|
||
|
|
16 H 1.0000 0 1.008 -2.359164 -4.669577 -0.005357
|
||
|
|
17 H 1.0000 0 1.008 2.343551 -4.672307 -0.007277
|
||
|
|
|
||
|
|
-----------------------------------------------------------
|
||
|
|
| ===================== |
|
||
|
|
| 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 2022/07/07 at 15:20:24.333
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| 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 : 18
|
||
|
|
number of electrons : 48
|
||
|
|
charge : 0
|
||
|
|
spin : 0.0
|
||
|
|
first test random number : 0.04345318901419
|
||
|
|
|
||
|
|
ID Z sym. atoms
|
||
|
|
1 6 C 1-10
|
||
|
|
2 1 H 11-18
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| 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 48 :
|
||
|
|
: # atomic orbitals 48 :
|
||
|
|
: # shells 28 :
|
||
|
|
: # electrons 48 :
|
||
|
|
: 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 -25.9838240 -0.259838E+02 0.459E-02 3.24 0.0 T
|
||
|
|
2 -25.9838283 -0.427914E-05 0.316E-02 3.24 1.0 T
|
||
|
|
3 -25.9838285 -0.244542E-06 0.139E-02 3.24 1.7 T
|
||
|
|
4 -25.9838300 -0.145765E-05 0.268E-03 3.24 8.8 T
|
||
|
|
5 -25.9838301 -0.119389E-06 0.585E-04 3.24 40.3 T
|
||
|
|
6 -25.9838301 -0.668404E-09 0.189E-04 3.24 125.0 T
|
||
|
|
|
||
|
|
*** convergence criteria satisfied after 6 iterations ***
|
||
|
|
|
||
|
|
# Occupation Energy/Eh Energy/eV
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 2.0000 -0.6477817 -17.6270
|
||
|
|
... ... ... ...
|
||
|
|
18 2.0000 -0.4508602 -12.2685
|
||
|
|
19 2.0000 -0.4400154 -11.9734
|
||
|
|
20 2.0000 -0.4245491 -11.5526
|
||
|
|
21 2.0000 -0.4150250 -11.2934
|
||
|
|
22 2.0000 -0.4132066 -11.2439
|
||
|
|
23 2.0000 -0.3985369 -10.8447
|
||
|
|
24 2.0000 -0.3771763 -10.2635 (HOMO)
|
||
|
|
25 -0.2581651 -7.0250 (LUMO)
|
||
|
|
26 -0.2262199 -6.1558
|
||
|
|
27 -0.1865749 -5.0770
|
||
|
|
28 -0.1423450 -3.8734
|
||
|
|
29 -0.0534589 -1.4547
|
||
|
|
... ... ...
|
||
|
|
48 0.7043370 19.1660
|
||
|
|
-------------------------------------------------------------
|
||
|
|
HL-Gap 0.1190112 Eh 3.2385 eV
|
||
|
|
Fermi-level -0.3176707 Eh -8.6443 eV
|
||
|
|
|
||
|
|
SCC (total) 0 d, 0 h, 0 min, 0.032 sec
|
||
|
|
SCC setup ... 0 min, 0.000 sec ( 0.657%)
|
||
|
|
Dispersion ... 0 min, 0.000 sec ( 0.536%)
|
||
|
|
classical contributions ... 0 min, 0.000 sec ( 0.122%)
|
||
|
|
integral evaluation ... 0 min, 0.003 sec ( 8.053%)
|
||
|
|
iterations ... 0 min, 0.024 sec ( 74.607%)
|
||
|
|
molecular gradient ... 0 min, 0.005 sec ( 15.661%)
|
||
|
|
printout ... 0 min, 0.000 sec ( 0.327%)
|
||
|
|
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
:: SUMMARY ::
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
:: total energy -25.474250159222 Eh ::
|
||
|
|
:: gradient norm 0.006543841437 Eh/a0 ::
|
||
|
|
:: HOMO-LUMO gap 3.238459037608 eV ::
|
||
|
|
::.................................................::
|
||
|
|
:: SCC energy -25.983830088314 Eh ::
|
||
|
|
:: -> isotropic ES 0.001080584067 Eh ::
|
||
|
|
:: -> anisotropic ES 0.003252585453 Eh ::
|
||
|
|
:: -> anisotropic XC 0.017318688710 Eh ::
|
||
|
|
:: -> dispersion -0.016656196120 Eh ::
|
||
|
|
:: repulsion energy 0.509542738196 Eh ::
|
||
|
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
|
:: total charge -0.000000000000 e ::
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
|
||
|
|
|
||
|
|
Property printout bound to 'properties.out'
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| TOTAL ENERGY -25.474250159222 Eh |
|
||
|
|
| GRADIENT NORM 0.006543841437 Eh/α |
|
||
|
|
| HOMO-LUMO GAP 3.238459037608 eV |
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
* finished run on 2022/07/07 at 15:20:24.374
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
total:
|
||
|
|
* wall-time: 0 d, 0 h, 0 min, 0.040 sec
|
||
|
|
* cpu-time: 0 d, 0 h, 0 min, 0.023 sec
|
||
|
|
* ratio c/w: 0.562 speedup
|
||
|
|
SCF:
|
||
|
|
* wall-time: 0 d, 0 h, 0 min, 0.032 sec
|
||
|
|
* cpu-time: 0 d, 0 h, 0 min, 0.014 sec
|
||
|
|
* ratio c/w: 0.446 speedup
|
||
|
|
|
||
|
|
|
||
|
|
------------------------- --------------------
|
||
|
|
FINAL SINGLE POINT ENERGY -25.474250159220
|
||
|
|
------------------------- --------------------
|
||
|
|
|
||
|
|
------------------------------------------------------------------------------
|
||
|
|
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 .... 18
|
||
|
|
Number of internal coordinates .... 93
|
||
|
|
Current Energy .... -25.474250159 Eh
|
||
|
|
Current gradient norm .... 0.006543841 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 .... 0.999742891
|
||
|
|
Lowest eigenvalues of augmented Hessian:
|
||
|
|
-0.000122927 0.023538168 0.023756831 0.023796272 0.024902673
|
||
|
|
Length of the computed step .... 0.022680766
|
||
|
|
The final length of the internal step .... 0.022680766
|
||
|
|
Converting the step to cartesian space:
|
||
|
|
Initial RMS(Int)= 0.0023518859
|
||
|
|
Transforming coordinates:
|
||
|
|
Iter 0: RMS(Cart)= 0.0036220589 RMS(Int)= 0.9213667356
|
||
|
|
Iter 1: RMS(Cart)= 0.0000123355 RMS(Int)= 0.0000094149
|
||
|
|
Iter 2: RMS(Cart)= 0.0000000765 RMS(Int)= 0.0000000422
|
||
|
|
done
|
||
|
|
Storing new coordinates .... done
|
||
|
|
|
||
|
|
.--------------------.
|
||
|
|
----------------------|Geometry convergence|-------------------------
|
||
|
|
Item value Tolerance Converged
|
||
|
|
---------------------------------------------------------------------
|
||
|
|
Energy change -0.0004697802 0.0000050000 NO
|
||
|
|
RMS gradient 0.0006559708 0.0001000000 NO
|
||
|
|
MAX gradient 0.0017532135 0.0003000000 NO
|
||
|
|
RMS step 0.0023518859 0.0020000000 NO
|
||
|
|
MAX step 0.0068600029 0.0040000000 NO
|
||
|
|
........................................................
|
||
|
|
Max(Bonds) 0.0020 Max(Angles) 0.39
|
||
|
|
Max(Dihed) 0.11 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) 1.4012 -0.001248 0.0020 1.4032
|
||
|
|
2. B(C 2,C 1) 1.3671 -0.000726 -0.0011 1.3661
|
||
|
|
3. B(C 3,C 2) 1.4088 -0.001037 0.0014 1.4102
|
||
|
|
4. B(C 4,C 3) 1.4088 -0.001043 0.0014 1.4102
|
||
|
|
5. B(C 5,C 4) 1.3671 -0.000740 -0.0010 1.3660
|
||
|
|
6. B(C 6,C 5) 1.4012 -0.001245 0.0020 1.4032
|
||
|
|
7. B(C 7,C 6) 1.3671 -0.000745 -0.0010 1.3660
|
||
|
|
8. B(C 8,C 7) 1.4087 -0.001071 0.0015 1.4102
|
||
|
|
9. B(C 8,C 3) 1.4223 0.001132 -0.0009 1.4214
|
||
|
|
10. B(C 9,C 8) 1.4087 -0.001070 0.0015 1.4102
|
||
|
|
11. B(C 9,C 0) 1.3671 -0.000752 -0.0010 1.3660
|
||
|
|
12. B(H 10,C 0) 1.0798 -0.000464 0.0004 1.0803
|
||
|
|
13. B(H 11,C 1) 1.0798 -0.000466 0.0004 1.0803
|
||
|
|
14. B(H 12,C 2) 1.0800 -0.000593 0.0006 1.0806
|
||
|
|
15. B(H 13,C 4) 1.0800 -0.000593 0.0006 1.0806
|
||
|
|
16. B(H 14,C 5) 1.0798 -0.000471 0.0005 1.0803
|
||
|
|
17. B(H 15,C 6) 1.0798 -0.000461 0.0004 1.0803
|
||
|
|
18. B(H 16,C 7) 1.0800 -0.000594 0.0006 1.0806
|
||
|
|
19. B(H 17,C 9) 1.0800 -0.000595 0.0006 1.0806
|
||
|
|
20. A(C 9,C 0,H 10) 119.85 -0.001023 0.18 120.04
|
||
|
|
21. A(C 1,C 0,H 10) 119.76 0.000599 -0.15 119.61
|
||
|
|
22. A(C 1,C 0,C 9) 120.39 0.000423 -0.03 120.35
|
||
|
|
23. A(C 0,C 1,C 2) 120.39 0.000418 -0.03 120.35
|
||
|
|
24. A(C 2,C 1,H 11) 119.85 -0.001029 0.18 120.03
|
||
|
|
25. A(C 0,C 1,H 11) 119.76 0.000611 -0.15 119.61
|
||
|
|
26. A(C 1,C 2,C 3) 120.70 -0.000382 0.06 120.76
|
||
|
|
27. A(C 1,C 2,H 12) 119.81 -0.001363 0.33 120.14
|
||
|
|
28. A(C 3,C 2,H 12) 119.49 0.001745 -0.39 119.10
|
||
|
|
29. A(C 2,C 3,C 4) 122.18 0.000092 0.05 122.23
|
||
|
|
30. A(C 2,C 3,C 8) 118.91 -0.000043 -0.03 118.88
|
||
|
|
31. A(C 4,C 3,C 8) 118.91 -0.000049 -0.03 118.88
|
||
|
|
32. A(C 5,C 4,H 13) 119.80 -0.001384 0.34 120.13
|
||
|
|
33. A(C 3,C 4,H 13) 119.50 0.001753 -0.39 119.10
|
||
|
|
34. A(C 3,C 4,C 5) 120.71 -0.000369 0.06 120.76
|
||
|
|
35. A(C 6,C 5,H 14) 119.77 0.000619 -0.15 119.61
|
||
|
|
36. A(C 4,C 5,H 14) 119.85 -0.001029 0.18 120.03
|
||
|
|
37. A(C 4,C 5,C 6) 120.38 0.000410 -0.03 120.35
|
||
|
|
38. A(C 7,C 6,H 15) 119.86 -0.001019 0.18 120.04
|
||
|
|
39. A(C 5,C 6,H 15) 119.76 0.000594 -0.15 119.61
|
||
|
|
40. A(C 5,C 6,C 7) 120.39 0.000425 -0.03 120.35
|
||
|
|
41. A(C 8,C 7,H 16) 119.49 0.001737 -0.39 119.10
|
||
|
|
42. A(C 6,C 7,H 16) 119.80 -0.001375 0.33 120.14
|
||
|
|
43. A(C 6,C 7,C 8) 120.71 -0.000362 0.06 120.76
|
||
|
|
44. A(C 7,C 8,C 9) 122.19 0.000113 0.05 122.23
|
||
|
|
45. A(C 3,C 8,C 9) 118.90 -0.000058 -0.02 118.88
|
||
|
|
46. A(C 3,C 8,C 7) 118.91 -0.000056 -0.02 118.88
|
||
|
|
47. A(C 8,C 9,H 17) 119.49 0.001742 -0.39 119.10
|
||
|
|
48. A(C 0,C 9,H 17) 119.80 -0.001384 0.33 120.13
|
||
|
|
49. A(C 0,C 9,C 8) 120.71 -0.000358 0.06 120.76
|
||
|
|
50. D(H 11,C 1,C 0,H 10) -0.05 -0.000011 0.03 -0.02
|
||
|
|
51. D(C 2,C 1,C 0,C 9) -0.03 -0.000006 0.03 -0.00
|
||
|
|
52. D(H 11,C 1,C 0,C 9) 179.95 -0.000012 0.03 179.99
|
||
|
|
53. D(C 2,C 1,C 0,H 10) 179.97 -0.000005 0.03 179.99
|
||
|
|
54. D(C 3,C 2,C 1,C 0) -0.02 -0.000004 0.03 0.00
|
||
|
|
55. D(H 12,C 2,C 1,H 11) -0.03 -0.000007 0.03 -0.00
|
||
|
|
56. D(C 3,C 2,C 1,H 11) 179.99 0.000002 0.02 180.01
|
||
|
|
57. D(H 12,C 2,C 1,C 0) 179.95 -0.000013 0.04 179.99
|
||
|
|
58. D(C 8,C 3,C 2,H 12) -179.91 0.000021 -0.07 -179.99
|
||
|
|
59. D(C 4,C 3,C 2,H 12) 0.14 0.000031 -0.11 0.03
|
||
|
|
60. D(C 4,C 3,C 2,C 1) -179.89 0.000021 -0.10 -179.99
|
||
|
|
61. D(C 8,C 3,C 2,C 1) 0.06 0.000011 -0.06 -0.00
|
||
|
|
62. D(H 13,C 4,C 3,C 2) -0.06 -0.000015 0.04 -0.03
|
||
|
|
63. D(C 5,C 4,C 3,C 8) 0.00 0.000001 0.00 0.01
|
||
|
|
64. D(C 5,C 4,C 3,C 2) 179.95 -0.000009 0.04 179.99
|
||
|
|
65. D(H 13,C 4,C 3,C 8) 179.99 -0.000005 -0.00 179.98
|
||
|
|
66. D(H 14,C 5,C 4,H 13) 0.06 0.000011 -0.03 0.02
|
||
|
|
67. D(H 14,C 5,C 4,C 3) -179.96 0.000006 -0.04 -180.00
|
||
|
|
68. D(C 6,C 5,C 4,H 13) -179.95 0.000012 -0.04 -179.98
|
||
|
|
69. D(C 6,C 5,C 4,C 3) 0.04 0.000007 -0.04 -0.00
|
||
|
|
70. D(H 15,C 6,C 5,H 14) -0.05 -0.000011 0.03 -0.02
|
||
|
|
71. D(H 15,C 6,C 5,C 4) 179.96 -0.000012 0.03 179.99
|
||
|
|
72. D(C 7,C 6,C 5,H 14) 179.97 -0.000005 0.03 180.00
|
||
|
|
73. D(C 7,C 6,C 5,C 4) -0.03 -0.000007 0.03 -0.00
|
||
|
|
74. D(H 16,C 7,C 6,H 15) -0.03 -0.000005 0.02 -0.00
|
||
|
|
75. D(H 16,C 7,C 6,C 5) 179.96 -0.000011 0.03 179.99
|
||
|
|
76. D(C 8,C 7,C 6,H 15) 180.00 0.000003 0.01 180.01
|
||
|
|
77. D(C 8,C 7,C 6,C 5) -0.02 -0.000003 0.02 -0.00
|
||
|
|
78. D(C 9,C 8,C 3,C 2) -0.05 -0.000009 0.05 -0.00
|
||
|
|
79. D(C 7,C 8,C 3,C 4) -0.05 -0.000010 0.04 -0.01
|
||
|
|
80. D(C 7,C 8,C 3,C 2) -180.00 -0.000000 0.00 -179.99
|
||
|
|
81. D(C 9,C 8,C 7,H 16) 0.13 0.000028 -0.10 0.02
|
||
|
|
82. D(C 9,C 8,C 7,C 6) -179.89 0.000019 -0.10 -179.99
|
||
|
|
83. D(C 3,C 8,C 7,H 16) -179.92 0.000019 -0.06 -179.98
|
||
|
|
84. D(C 3,C 8,C 7,C 6) 0.06 0.000010 -0.05 0.00
|
||
|
|
85. D(C 9,C 8,C 3,C 4) 179.91 -0.000018 0.08 179.99
|
||
|
|
86. D(H 17,C 9,C 8,C 7) -0.08 -0.000018 0.05 -0.02
|
||
|
|
87. D(C 0,C 9,C 8,C 7) 179.95 -0.000010 0.05 180.00
|
||
|
|
88. D(C 0,C 9,C 8,C 3) -0.01 -0.000001 0.01 0.00
|
||
|
|
89. D(H 17,C 9,C 0,H 10) 0.07 0.000014 -0.05 0.02
|
||
|
|
90. D(H 17,C 9,C 0,C 1) -179.93 0.000016 -0.05 -179.98
|
||
|
|
91. D(H 17,C 9,C 8,C 3) 179.97 -0.000009 0.01 179.98
|
||
|
|
92. D(C 8,C 9,C 0,H 10) -179.95 0.000007 -0.04 -180.00
|
||
|
|
93. D(C 8,C 9,C 0,C 1) 0.04 0.000009 -0.05 -0.00
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* GEOMETRY OPTIMIZATION CYCLE 4 *
|
||
|
|
*************************************************************
|
||
|
|
---------------------------------
|
||
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
|
---------------------------------
|
||
|
|
C 2.410431 -0.702683 -0.003226
|
||
|
|
C 2.411276 0.700516 -0.002585
|
||
|
|
C 1.232875 1.391504 -0.002623
|
||
|
|
C -0.002301 0.711012 -0.003220
|
||
|
|
C -1.236680 1.392919 -0.003459
|
||
|
|
C -2.415892 0.703325 -0.004167
|
||
|
|
C -2.416694 -0.699877 -0.004722
|
||
|
|
C -1.238297 -1.390844 -0.004565
|
||
|
|
C -0.003135 -0.710403 -0.003846
|
||
|
|
C 1.231233 -1.392275 -0.003864
|
||
|
|
H 3.349295 -1.237016 -0.003303
|
||
|
|
H 3.350750 1.233761 -0.001892
|
||
|
|
H 1.237573 2.472109 -0.001927
|
||
|
|
H -1.240194 2.473532 -0.002746
|
||
|
|
H -3.354723 1.237695 -0.004374
|
||
|
|
H -3.356190 -1.233098 -0.005103
|
||
|
|
H -1.243024 -2.471455 -0.004763
|
||
|
|
H 1.234735 -2.472892 -0.004095
|
||
|
|
|
||
|
|
----------------------------
|
||
|
|
CARTESIAN COORDINATES (A.U.)
|
||
|
|
----------------------------
|
||
|
|
NO LB ZA FRAG MASS X Y Z
|
||
|
|
0 C 6.0000 0 12.011 4.555055 -1.327879 -0.006096
|
||
|
|
1 C 6.0000 0 12.011 4.556651 1.323783 -0.004884
|
||
|
|
2 C 6.0000 0 12.011 2.329797 2.629561 -0.004958
|
||
|
|
3 C 6.0000 0 12.011 -0.004348 1.343618 -0.006084
|
||
|
|
4 C 6.0000 0 12.011 -2.336986 2.632235 -0.006537
|
||
|
|
5 C 6.0000 0 12.011 -4.565375 1.329092 -0.007874
|
||
|
|
6 C 6.0000 0 12.011 -4.566890 -1.322575 -0.008924
|
||
|
|
7 C 6.0000 0 12.011 -2.340043 -2.628315 -0.008626
|
||
|
|
8 C 6.0000 0 12.011 -0.005924 -1.342466 -0.007268
|
||
|
|
9 C 6.0000 0 12.011 2.326694 -2.631018 -0.007302
|
||
|
|
10 H 1.0000 0 1.008 6.329250 -2.337622 -0.006241
|
||
|
|
11 H 1.0000 0 1.008 6.332000 2.331470 -0.003576
|
||
|
|
12 H 1.0000 0 1.008 2.338674 4.671609 -0.003641
|
||
|
|
13 H 1.0000 0 1.008 -2.343626 4.674299 -0.005188
|
||
|
|
14 H 1.0000 0 1.008 -6.339507 2.338905 -0.008266
|
||
|
|
15 H 1.0000 0 1.008 -6.342280 -2.330218 -0.009643
|
||
|
|
16 H 1.0000 0 1.008 -2.348974 -4.670372 -0.009000
|
||
|
|
17 H 1.0000 0 1.008 2.333311 -4.673088 -0.007739
|
||
|
|
|
||
|
|
-----------------------------------------------------------
|
||
|
|
| ===================== |
|
||
|
|
| 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 2022/07/07 at 15:20:24.437
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| 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 : 18
|
||
|
|
number of electrons : 48
|
||
|
|
charge : 0
|
||
|
|
spin : 0.0
|
||
|
|
first test random number : 0.75641170977486
|
||
|
|
|
||
|
|
ID Z sym. atoms
|
||
|
|
1 6 C 1-10
|
||
|
|
2 1 H 11-18
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| 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 48 :
|
||
|
|
: # atomic orbitals 48 :
|
||
|
|
: # shells 28 :
|
||
|
|
: # electrons 48 :
|
||
|
|
: 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 -25.9826178 -0.259826E+02 0.335E-02 3.25 0.0 T
|
||
|
|
2 -25.9826180 -0.209454E-06 0.195E-02 3.25 1.2 T
|
||
|
|
3 -25.9826176 0.407693E-06 0.509E-03 3.25 4.6 T
|
||
|
|
4 -25.9826181 -0.505419E-06 0.657E-04 3.25 35.9 T
|
||
|
|
5 -25.9826181 -0.448063E-08 0.353E-04 3.25 66.7 T
|
||
|
|
|
||
|
|
*** convergence criteria satisfied after 5 iterations ***
|
||
|
|
|
||
|
|
# Occupation Energy/Eh Energy/eV
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 2.0000 -0.6476496 -17.6234
|
||
|
|
... ... ... ...
|
||
|
|
18 2.0000 -0.4508202 -12.2674
|
||
|
|
19 2.0000 -0.4398866 -11.9699
|
||
|
|
20 2.0000 -0.4243959 -11.5484
|
||
|
|
21 2.0000 -0.4152280 -11.2989
|
||
|
|
22 2.0000 -0.4130358 -11.2393
|
||
|
|
23 2.0000 -0.3984139 -10.8414
|
||
|
|
24 2.0000 -0.3774186 -10.2701 (HOMO)
|
||
|
|
25 -0.2578701 -7.0170 (LUMO)
|
||
|
|
26 -0.2264588 -6.1623
|
||
|
|
27 -0.1867442 -5.0816
|
||
|
|
28 -0.1424961 -3.8775
|
||
|
|
29 -0.0537672 -1.4631
|
||
|
|
... ... ...
|
||
|
|
48 0.7015240 19.0894
|
||
|
|
-------------------------------------------------------------
|
||
|
|
HL-Gap 0.1195485 Eh 3.2531 eV
|
||
|
|
Fermi-level -0.3176444 Eh -8.6435 eV
|
||
|
|
|
||
|
|
SCC (total) 0 d, 0 h, 0 min, 0.012 sec
|
||
|
|
SCC setup ... 0 min, 0.000 sec ( 1.863%)
|
||
|
|
Dispersion ... 0 min, 0.000 sec ( 1.240%)
|
||
|
|
classical contributions ... 0 min, 0.000 sec ( 0.431%)
|
||
|
|
integral evaluation ... 0 min, 0.002 sec ( 17.200%)
|
||
|
|
iterations ... 0 min, 0.005 sec ( 39.029%)
|
||
|
|
molecular gradient ... 0 min, 0.005 sec ( 39.147%)
|
||
|
|
printout ... 0 min, 0.000 sec ( 1.021%)
|
||
|
|
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
:: SUMMARY ::
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
:: total energy -25.474340578154 Eh ::
|
||
|
|
:: gradient norm 0.002622715259 Eh/a0 ::
|
||
|
|
:: HOMO-LUMO gap 3.253079583412 eV ::
|
||
|
|
::.................................................::
|
||
|
|
:: SCC energy -25.982618099459 Eh ::
|
||
|
|
:: -> isotropic ES 0.001068541606 Eh ::
|
||
|
|
:: -> anisotropic ES 0.003266489356 Eh ::
|
||
|
|
:: -> anisotropic XC 0.017366782613 Eh ::
|
||
|
|
:: -> dispersion -0.016652265271 Eh ::
|
||
|
|
:: repulsion energy 0.508240369017 Eh ::
|
||
|
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
|
:: total charge -0.000000000000 e ::
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
|
||
|
|
|
||
|
|
Property printout bound to 'properties.out'
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| TOTAL ENERGY -25.474340578154 Eh |
|
||
|
|
| GRADIENT NORM 0.002622715259 Eh/α |
|
||
|
|
| HOMO-LUMO GAP 3.253079583412 eV |
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
* finished run on 2022/07/07 at 15:20:24.462
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
total:
|
||
|
|
* wall-time: 0 d, 0 h, 0 min, 0.025 sec
|
||
|
|
* cpu-time: 0 d, 0 h, 0 min, 0.023 sec
|
||
|
|
* ratio c/w: 0.938 speedup
|
||
|
|
SCF:
|
||
|
|
* wall-time: 0 d, 0 h, 0 min, 0.012 sec
|
||
|
|
* cpu-time: 0 d, 0 h, 0 min, 0.011 sec
|
||
|
|
* ratio c/w: 0.895 speedup
|
||
|
|
|
||
|
|
|
||
|
|
------------------------- --------------------
|
||
|
|
FINAL SINGLE POINT ENERGY -25.474340578150
|
||
|
|
------------------------- --------------------
|
||
|
|
|
||
|
|
------------------------------------------------------------------------------
|
||
|
|
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 .... 18
|
||
|
|
Number of internal coordinates .... 93
|
||
|
|
Current Energy .... -25.474340578 Eh
|
||
|
|
Current gradient norm .... 0.002622715 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 .... 0.999719426
|
||
|
|
Lowest eigenvalues of augmented Hessian:
|
||
|
|
-0.000077396 0.023535003 0.023754748 0.023783900 0.024902852
|
||
|
|
Length of the computed step .... 0.023693554
|
||
|
|
The final length of the internal step .... 0.023693554
|
||
|
|
Converting the step to cartesian space:
|
||
|
|
Initial RMS(Int)= 0.0024569070
|
||
|
|
Transforming coordinates:
|
||
|
|
Iter 0: RMS(Cart)= 0.0045596614 RMS(Int)= 2.7639905454
|
||
|
|
Iter 1: RMS(Cart)= 0.0000163932 RMS(Int)= 0.0000123528
|
||
|
|
Iter 2: RMS(Cart)= 0.0000001189 RMS(Int)= 0.0000000636
|
||
|
|
Iter 3: RMS(Cart)= 0.0000000009 RMS(Int)= 0.0000000007
|
||
|
|
done
|
||
|
|
Storing new coordinates .... done
|
||
|
|
|
||
|
|
.--------------------.
|
||
|
|
----------------------|Geometry convergence|-------------------------
|
||
|
|
Item value Tolerance Converged
|
||
|
|
---------------------------------------------------------------------
|
||
|
|
Energy change -0.0000904189 0.0000050000 NO
|
||
|
|
RMS gradient 0.0004053602 0.0001000000 NO
|
||
|
|
MAX gradient 0.0009875124 0.0003000000 NO
|
||
|
|
RMS step 0.0024569070 0.0020000000 NO
|
||
|
|
MAX step 0.0074108199 0.0040000000 NO
|
||
|
|
........................................................
|
||
|
|
Max(Bonds) 0.0017 Max(Angles) 0.42
|
||
|
|
Max(Dihed) 0.08 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) 1.4032 -0.000128 0.0012 1.4044
|
||
|
|
2. B(C 2,C 1) 1.3661 -0.000973 0.0002 1.3662
|
||
|
|
3. B(C 3,C 2) 1.4102 -0.000097 0.0007 1.4109
|
||
|
|
4. B(C 4,C 3) 1.4102 -0.000104 0.0007 1.4109
|
||
|
|
5. B(C 5,C 4) 1.3660 -0.000981 0.0002 1.3662
|
||
|
|
6. B(C 6,C 5) 1.4032 -0.000126 0.0012 1.4044
|
||
|
|
7. B(C 7,C 6) 1.3660 -0.000983 0.0002 1.3662
|
||
|
|
8. B(C 8,C 7) 1.4102 -0.000123 0.0007 1.4109
|
||
|
|
9. B(C 8,C 3) 1.4214 0.000952 -0.0017 1.4197
|
||
|
|
10. B(C 9,C 8) 1.4102 -0.000126 0.0007 1.4109
|
||
|
|
11. B(C 9,C 0) 1.3660 -0.000988 0.0002 1.3662
|
||
|
|
12. B(H 10,C 0) 1.0803 -0.000133 0.0002 1.0805
|
||
|
|
13. B(H 11,C 1) 1.0803 -0.000136 0.0002 1.0805
|
||
|
|
14. B(H 12,C 2) 1.0806 -0.000256 0.0006 1.0812
|
||
|
|
15. B(H 13,C 4) 1.0806 -0.000255 0.0006 1.0812
|
||
|
|
16. B(H 14,C 5) 1.0803 -0.000138 0.0002 1.0805
|
||
|
|
17. B(H 15,C 6) 1.0803 -0.000132 0.0002 1.0805
|
||
|
|
18. B(H 16,C 7) 1.0806 -0.000255 0.0005 1.0812
|
||
|
|
19. B(H 17,C 9) 1.0806 -0.000254 0.0005 1.0812
|
||
|
|
20. A(C 9,C 0,H 10) 120.04 -0.000710 0.24 120.28
|
||
|
|
21. A(C 1,C 0,H 10) 119.61 0.000428 -0.19 119.42
|
||
|
|
22. A(C 1,C 0,C 9) 120.35 0.000283 -0.05 120.30
|
||
|
|
23. A(C 0,C 1,C 2) 120.35 0.000276 -0.05 120.30
|
||
|
|
24. A(C 2,C 1,H 11) 120.03 -0.000710 0.24 120.28
|
||
|
|
25. A(C 0,C 1,H 11) 119.61 0.000435 -0.19 119.42
|
||
|
|
26. A(C 1,C 2,C 3) 120.76 -0.000131 0.04 120.81
|
||
|
|
27. A(C 1,C 2,H 12) 120.14 -0.000843 0.38 120.52
|
||
|
|
28. A(C 3,C 2,H 12) 119.10 0.000975 -0.42 118.68
|
||
|
|
29. A(C 2,C 3,C 4) 122.23 0.000307 -0.01 122.22
|
||
|
|
30. A(C 2,C 3,C 8) 118.89 -0.000153 0.01 118.89
|
||
|
|
31. A(C 4,C 3,C 8) 118.88 -0.000155 0.01 118.89
|
||
|
|
32. A(C 5,C 4,H 13) 120.13 -0.000854 0.38 120.52
|
||
|
|
33. A(C 3,C 4,H 13) 119.10 0.000979 -0.42 118.68
|
||
|
|
34. A(C 3,C 4,C 5) 120.76 -0.000125 0.04 120.81
|
||
|
|
35. A(C 6,C 5,H 14) 119.62 0.000438 -0.20 119.42
|
||
|
|
36. A(C 4,C 5,H 14) 120.03 -0.000712 0.24 120.28
|
||
|
|
37. A(C 4,C 5,C 6) 120.35 0.000275 -0.05 120.30
|
||
|
|
38. A(C 7,C 6,H 15) 120.04 -0.000708 0.24 120.28
|
||
|
|
39. A(C 5,C 6,H 15) 119.61 0.000426 -0.19 119.42
|
||
|
|
40. A(C 5,C 6,C 7) 120.35 0.000281 -0.05 120.30
|
||
|
|
41. A(C 8,C 7,H 16) 119.10 0.000971 -0.42 118.68
|
||
|
|
42. A(C 6,C 7,H 16) 120.14 -0.000849 0.38 120.52
|
||
|
|
43. A(C 6,C 7,C 8) 120.76 -0.000122 0.04 120.81
|
||
|
|
44. A(C 7,C 8,C 9) 122.23 0.000310 -0.02 122.22
|
||
|
|
45. A(C 3,C 8,C 9) 118.88 -0.000155 0.01 118.89
|
||
|
|
46. A(C 3,C 8,C 7) 118.88 -0.000155 0.01 118.89
|
||
|
|
47. A(C 8,C 9,H 17) 119.10 0.000973 -0.42 118.68
|
||
|
|
48. A(C 0,C 9,H 17) 120.13 -0.000854 0.38 120.52
|
||
|
|
49. A(C 0,C 9,C 8) 120.76 -0.000119 0.04 120.81
|
||
|
|
50. D(H 11,C 1,C 0,H 10) -0.02 -0.000005 0.03 0.01
|
||
|
|
51. D(C 2,C 1,C 0,C 9) -0.00 -0.000000 0.01 0.01
|
||
|
|
52. D(H 11,C 1,C 0,C 9) 179.99 -0.000004 0.03 180.01
|
||
|
|
53. D(C 2,C 1,C 0,H 10) 179.99 -0.000001 0.02 180.01
|
||
|
|
54. D(C 3,C 2,C 1,C 0) 0.00 0.000002 0.01 0.01
|
||
|
|
55. D(H 12,C 2,C 1,H 11) -0.00 -0.000000 0.02 0.02
|
||
|
|
56. D(C 3,C 2,C 1,H 11) -179.99 0.000006 -0.00 -179.99
|
||
|
|
57. D(H 12,C 2,C 1,C 0) 179.99 -0.000004 0.03 180.02
|
||
|
|
58. D(C 8,C 3,C 2,H 12) -179.99 0.000004 -0.05 -180.03
|
||
|
|
59. D(C 4,C 3,C 2,H 12) 0.03 0.000007 -0.08 -0.05
|
||
|
|
60. D(C 4,C 3,C 2,C 1) -179.99 0.000000 -0.06 -180.05
|
||
|
|
61. D(C 8,C 3,C 2,C 1) -0.00 -0.000003 -0.03 -0.03
|
||
|
|
62. D(H 13,C 4,C 3,C 2) -0.03 -0.000008 0.04 0.01
|
||
|
|
63. D(C 5,C 4,C 3,C 8) 0.01 0.000002 -0.00 0.00
|
||
|
|
64. D(C 5,C 4,C 3,C 2) 179.99 -0.000000 0.03 180.02
|
||
|
|
65. D(H 13,C 4,C 3,C 8) 179.99 -0.000005 0.01 180.00
|
||
|
|
66. D(H 14,C 5,C 4,H 13) 0.02 0.000005 -0.03 -0.01
|
||
|
|
67. D(H 14,C 5,C 4,C 3) -180.00 -0.000002 -0.02 -180.02
|
||
|
|
68. D(C 6,C 5,C 4,H 13) -179.98 0.000005 -0.03 -180.01
|
||
|
|
69. D(C 6,C 5,C 4,C 3) -0.00 -0.000002 -0.02 -0.02
|
||
|
|
70. D(H 15,C 6,C 5,H 14) -0.02 -0.000004 0.03 0.01
|
||
|
|
71. D(H 15,C 6,C 5,C 4) 179.99 -0.000004 0.02 180.01
|
||
|
|
72. D(C 7,C 6,C 5,H 14) 180.00 0.000000 0.02 180.01
|
||
|
|
73. D(C 7,C 6,C 5,C 4) -0.00 0.000000 0.01 0.01
|
||
|
|
74. D(H 16,C 7,C 6,H 15) -0.00 -0.000001 0.01 0.01
|
||
|
|
75. D(H 16,C 7,C 6,C 5) 179.99 -0.000005 0.02 180.01
|
||
|
|
76. D(C 8,C 7,C 6,H 15) -179.99 0.000005 -0.00 -179.99
|
||
|
|
77. D(C 8,C 7,C 6,C 5) -0.00 0.000001 0.01 0.01
|
||
|
|
78. D(C 9,C 8,C 3,C 2) -0.00 0.000001 0.02 0.02
|
||
|
|
79. D(C 7,C 8,C 3,C 4) -0.01 -0.000001 0.02 0.02
|
||
|
|
80. D(C 7,C 8,C 3,C 2) -179.99 0.000002 -0.00 -180.00
|
||
|
|
81. D(C 9,C 8,C 7,H 16) 0.02 0.000006 -0.07 -0.05
|
||
|
|
82. D(C 9,C 8,C 7,C 6) -179.99 0.000000 -0.05 -180.04
|
||
|
|
83. D(C 3,C 8,C 7,H 16) -179.98 0.000005 -0.04 -180.03
|
||
|
|
84. D(C 3,C 8,C 7,C 6) 0.00 -0.000001 -0.03 -0.02
|
||
|
|
85. D(C 9,C 8,C 3,C 4) 179.99 -0.000002 0.05 180.04
|
||
|
|
86. D(H 17,C 9,C 8,C 7) -0.02 -0.000006 0.04 0.02
|
||
|
|
87. D(C 0,C 9,C 8,C 7) 180.00 0.000000 0.03 180.02
|
||
|
|
88. D(C 0,C 9,C 8,C 3) 0.00 0.000002 0.00 0.00
|
||
|
|
89. D(H 17,C 9,C 0,H 10) 0.02 0.000005 -0.04 -0.02
|
||
|
|
90. D(H 17,C 9,C 0,C 1) -179.98 0.000005 -0.04 -180.02
|
||
|
|
91. D(H 17,C 9,C 8,C 3) 179.99 -0.000005 0.02 180.00
|
||
|
|
92. D(C 8,C 9,C 0,H 10) -180.00 -0.000001 -0.02 -180.02
|
||
|
|
93. D(C 8,C 9,C 0,C 1) -0.00 -0.000002 -0.02 -0.02
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* GEOMETRY OPTIMIZATION CYCLE 5 *
|
||
|
|
*************************************************************
|
||
|
|
---------------------------------
|
||
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
|
---------------------------------
|
||
|
|
C 2.411713 -0.703268 -0.002655
|
||
|
|
C 2.412543 0.701105 -0.002420
|
||
|
|
C 1.233412 1.391150 -0.003072
|
||
|
|
C -0.002309 0.710208 -0.003696
|
||
|
|
C -1.237229 1.392591 -0.003385
|
||
|
|
C -2.417159 0.703909 -0.003610
|
||
|
|
C -2.417976 -0.700463 -0.004573
|
||
|
|
C -1.238836 -1.390499 -0.004997
|
||
|
|
C -0.003134 -0.709532 -0.004306
|
||
|
|
C 1.231774 -1.391934 -0.003807
|
||
|
|
H 3.352543 -1.234568 -0.001942
|
||
|
|
H 3.353998 1.231293 -0.001736
|
||
|
|
H 1.230048 2.472315 -0.003163
|
||
|
|
H -1.232613 2.473751 -0.002858
|
||
|
|
H -3.357996 1.235197 -0.003066
|
||
|
|
H -3.359423 -1.230666 -0.004969
|
||
|
|
H -1.235459 -2.471664 -0.005897
|
||
|
|
H 1.227145 -2.473095 -0.004328
|
||
|
|
|
||
|
|
----------------------------
|
||
|
|
CARTESIAN COORDINATES (A.U.)
|
||
|
|
----------------------------
|
||
|
|
NO LB ZA FRAG MASS X Y Z
|
||
|
|
0 C 6.0000 0 12.011 4.557476 -1.328984 -0.005018
|
||
|
|
1 C 6.0000 0 12.011 4.559046 1.324896 -0.004573
|
||
|
|
2 C 6.0000 0 12.011 2.330812 2.628893 -0.005806
|
||
|
|
3 C 6.0000 0 12.011 -0.004363 1.342099 -0.006985
|
||
|
|
4 C 6.0000 0 12.011 -2.338023 2.631615 -0.006398
|
||
|
|
5 C 6.0000 0 12.011 -4.567769 1.330195 -0.006823
|
||
|
|
6 C 6.0000 0 12.011 -4.569313 -1.323682 -0.008641
|
||
|
|
7 C 6.0000 0 12.011 -2.341062 -2.627662 -0.009443
|
||
|
|
8 C 6.0000 0 12.011 -0.005922 -1.340820 -0.008137
|
||
|
|
9 C 6.0000 0 12.011 2.327715 -2.630375 -0.007194
|
||
|
|
10 H 1.0000 0 1.008 6.335388 -2.332996 -0.003669
|
||
|
|
11 H 1.0000 0 1.008 6.338137 2.326806 -0.003281
|
||
|
|
12 H 1.0000 0 1.008 2.324453 4.671999 -0.005977
|
||
|
|
13 H 1.0000 0 1.008 -2.329302 4.674712 -0.005402
|
||
|
|
14 H 1.0000 0 1.008 -6.345692 2.334185 -0.005793
|
||
|
|
15 H 1.0000 0 1.008 -6.348390 -2.325621 -0.009390
|
||
|
|
16 H 1.0000 0 1.008 -2.334680 -4.670768 -0.011144
|
||
|
|
17 H 1.0000 0 1.008 2.318967 -4.673473 -0.008178
|
||
|
|
|
||
|
|
-----------------------------------------------------------
|
||
|
|
| ===================== |
|
||
|
|
| 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 2022/07/07 at 15:20:24.523
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| 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 : 18
|
||
|
|
number of electrons : 48
|
||
|
|
charge : 0
|
||
|
|
spin : 0.0
|
||
|
|
first test random number : 0.60165650888603
|
||
|
|
|
||
|
|
ID Z sym. atoms
|
||
|
|
1 6 C 1-10
|
||
|
|
2 1 H 11-18
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| 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 48 :
|
||
|
|
: # atomic orbitals 48 :
|
||
|
|
: # shells 28 :
|
||
|
|
: # electrons 48 :
|
||
|
|
: 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 -25.9813604 -0.259814E+02 0.381E-02 3.25 0.0 T
|
||
|
|
2 -25.9813605 -0.761521E-07 0.222E-02 3.25 1.1 T
|
||
|
|
3 -25.9813605 0.997372E-08 0.177E-03 3.25 13.3 T
|
||
|
|
4 -25.9813605 -0.501948E-07 0.567E-04 3.25 41.5 T
|
||
|
|
5 -25.9813605 0.574616E-09 0.313E-04 3.25 75.4 T
|
||
|
|
|
||
|
|
*** convergence criteria satisfied after 5 iterations ***
|
||
|
|
|
||
|
|
# Occupation Energy/Eh Energy/eV
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 2.0000 -0.6475975 -17.6220
|
||
|
|
... ... ... ...
|
||
|
|
18 2.0000 -0.4507026 -12.2642
|
||
|
|
19 2.0000 -0.4398155 -11.9680
|
||
|
|
20 2.0000 -0.4242210 -11.5436
|
||
|
|
21 2.0000 -0.4153940 -11.3034
|
||
|
|
22 2.0000 -0.4129411 -11.2367
|
||
|
|
23 2.0000 -0.3984221 -10.8416
|
||
|
|
24 2.0000 -0.3774286 -10.2704 (HOMO)
|
||
|
|
25 -0.2578599 -7.0167 (LUMO)
|
||
|
|
26 -0.2265086 -6.1636
|
||
|
|
27 -0.1869905 -5.0883
|
||
|
|
28 -0.1428058 -3.8859
|
||
|
|
29 -0.0539133 -1.4671
|
||
|
|
... ... ...
|
||
|
|
48 0.6994532 19.0331
|
||
|
|
-------------------------------------------------------------
|
||
|
|
HL-Gap 0.1195687 Eh 3.2536 eV
|
||
|
|
Fermi-level -0.3176443 Eh -8.6435 eV
|
||
|
|
|
||
|
|
SCC (total) 0 d, 0 h, 0 min, 0.011 sec
|
||
|
|
SCC setup ... 0 min, 0.000 sec ( 1.662%)
|
||
|
|
Dispersion ... 0 min, 0.000 sec ( 0.801%)
|
||
|
|
classical contributions ... 0 min, 0.000 sec ( 0.258%)
|
||
|
|
integral evaluation ... 0 min, 0.002 sec ( 17.206%)
|
||
|
|
iterations ... 0 min, 0.004 sec ( 33.969%)
|
||
|
|
molecular gradient ... 0 min, 0.005 sec ( 43.788%)
|
||
|
|
printout ... 0 min, 0.000 sec ( 2.194%)
|
||
|
|
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
:: SUMMARY ::
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
:: total energy -25.474383190254 Eh ::
|
||
|
|
:: gradient norm 0.001232159751 Eh/a0 ::
|
||
|
|
:: HOMO-LUMO gap 3.253631230619 eV ::
|
||
|
|
::.................................................::
|
||
|
|
:: SCC energy -25.981360524131 Eh ::
|
||
|
|
:: -> isotropic ES 0.001061401994 Eh ::
|
||
|
|
:: -> anisotropic ES 0.003282251066 Eh ::
|
||
|
|
:: -> anisotropic XC 0.017413630635 Eh ::
|
||
|
|
:: -> dispersion -0.016650877405 Eh ::
|
||
|
|
:: repulsion energy 0.506940264572 Eh ::
|
||
|
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
|
:: total charge -0.000000000000 e ::
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
|
||
|
|
|
||
|
|
Property printout bound to 'properties.out'
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| TOTAL ENERGY -25.474383190254 Eh |
|
||
|
|
| GRADIENT NORM 0.001232159751 Eh/α |
|
||
|
|
| HOMO-LUMO GAP 3.253631230619 eV |
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
* finished run on 2022/07/07 at 15:20:24.545
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
total:
|
||
|
|
* 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: 0.967 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: 0.945 speedup
|
||
|
|
|
||
|
|
|
||
|
|
------------------------- --------------------
|
||
|
|
FINAL SINGLE POINT ENERGY -25.474383190250
|
||
|
|
------------------------- --------------------
|
||
|
|
|
||
|
|
------------------------------------------------------------------------------
|
||
|
|
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 .... 18
|
||
|
|
Number of internal coordinates .... 93
|
||
|
|
Current Energy .... -25.474383190 Eh
|
||
|
|
Current gradient norm .... 0.001232160 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 .... 0.999992588
|
||
|
|
Lowest eigenvalues of augmented Hessian:
|
||
|
|
-0.000003555 0.023551943 0.023759288 0.023803246 0.024903650
|
||
|
|
Length of the computed step .... 0.003850296
|
||
|
|
The final length of the internal step .... 0.003850296
|
||
|
|
Converting the step to cartesian space:
|
||
|
|
Initial RMS(Int)= 0.0003992571
|
||
|
|
Transforming coordinates:
|
||
|
|
Iter 0: RMS(Cart)= 0.0009007554 RMS(Int)= 0.0003992441
|
||
|
|
Iter 1: RMS(Cart)= 0.0000003672 RMS(Int)= 0.0000002542
|
||
|
|
Iter 2: RMS(Cart)= 0.0000000003 RMS(Int)= 0.0000000002
|
||
|
|
done
|
||
|
|
Storing new coordinates .... done
|
||
|
|
|
||
|
|
.--------------------.
|
||
|
|
----------------------|Geometry convergence|-------------------------
|
||
|
|
Item value Tolerance Converged
|
||
|
|
---------------------------------------------------------------------
|
||
|
|
Energy change -0.0000426121 0.0000050000 NO
|
||
|
|
RMS gradient 0.0001216315 0.0001000000 NO
|
||
|
|
MAX gradient 0.0003622710 0.0003000000 NO
|
||
|
|
RMS step 0.0003992571 0.0020000000 YES
|
||
|
|
MAX step 0.0010131616 0.0040000000 YES
|
||
|
|
........................................................
|
||
|
|
Max(Bonds) 0.0002 Max(Angles) 0.06
|
||
|
|
Max(Dihed) 0.02 Max(Improp) 0.00
|
||
|
|
---------------------------------------------------------------------
|
||
|
|
|
||
|
|
The step convergence is overachieved with
|
||
|
|
reasonable convergence on the gradient
|
||
|
|
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) 1.4044 0.000362 -0.0002 1.4041
|
||
|
|
2. B(C 2,C 1) 1.3662 -0.000229 0.0002 1.3664
|
||
|
|
3. B(C 3,C 2) 1.4109 0.000290 -0.0002 1.4107
|
||
|
|
4. B(C 4,C 3) 1.4109 0.000286 -0.0002 1.4107
|
||
|
|
5. B(C 5,C 4) 1.3662 -0.000228 0.0002 1.3664
|
||
|
|
6. B(C 6,C 5) 1.4044 0.000362 -0.0002 1.4041
|
||
|
|
7. B(C 7,C 6) 1.3662 -0.000228 0.0002 1.3664
|
||
|
|
8. B(C 8,C 7) 1.4109 0.000286 -0.0002 1.4107
|
||
|
|
9. B(C 8,C 3) 1.4197 0.000067 -0.0002 1.4196
|
||
|
|
10. B(C 9,C 8) 1.4109 0.000284 -0.0002 1.4107
|
||
|
|
11. B(C 9,C 0) 1.3662 -0.000228 0.0002 1.3664
|
||
|
|
12. B(H 10,C 0) 1.0805 0.000068 -0.0001 1.0804
|
||
|
|
13. B(H 11,C 1) 1.0805 0.000067 -0.0001 1.0804
|
||
|
|
14. B(H 12,C 2) 1.0812 0.000060 -0.0000 1.0811
|
||
|
|
15. B(H 13,C 4) 1.0812 0.000061 -0.0000 1.0811
|
||
|
|
16. B(H 14,C 5) 1.0805 0.000068 -0.0001 1.0804
|
||
|
|
17. B(H 15,C 6) 1.0805 0.000068 -0.0001 1.0804
|
||
|
|
18. B(H 16,C 7) 1.0812 0.000061 -0.0000 1.0811
|
||
|
|
19. B(H 17,C 9) 1.0812 0.000061 -0.0000 1.0811
|
||
|
|
20. A(C 9,C 0,H 10) 120.28 -0.000145 0.04 120.32
|
||
|
|
21. A(C 1,C 0,H 10) 119.42 0.000188 -0.05 119.37
|
||
|
|
22. A(C 1,C 0,C 9) 120.30 -0.000043 0.00 120.31
|
||
|
|
23. A(C 0,C 1,C 2) 120.30 -0.000045 0.00 120.31
|
||
|
|
24. A(C 2,C 1,H 11) 120.28 -0.000143 0.04 120.32
|
||
|
|
25. A(C 0,C 1,H 11) 119.42 0.000189 -0.05 119.37
|
||
|
|
26. A(C 1,C 2,C 3) 120.81 0.000133 -0.02 120.79
|
||
|
|
27. A(C 1,C 2,H 12) 120.52 -0.000184 0.06 120.57
|
||
|
|
28. A(C 3,C 2,H 12) 118.68 0.000051 -0.04 118.64
|
||
|
|
29. A(C 2,C 3,C 4) 122.22 0.000178 -0.03 122.19
|
||
|
|
30. A(C 2,C 3,C 8) 118.89 -0.000090 0.01 118.90
|
||
|
|
31. A(C 4,C 3,C 8) 118.89 -0.000089 0.01 118.90
|
||
|
|
32. A(C 5,C 4,H 13) 120.52 -0.000183 0.06 120.57
|
||
|
|
33. A(C 3,C 4,H 13) 118.68 0.000052 -0.04 118.64
|
||
|
|
34. A(C 3,C 4,C 5) 120.81 0.000131 -0.02 120.79
|
||
|
|
35. A(C 6,C 5,H 14) 119.42 0.000187 -0.05 119.37
|
||
|
|
36. A(C 4,C 5,H 14) 120.28 -0.000145 0.04 120.32
|
||
|
|
37. A(C 4,C 5,C 6) 120.30 -0.000043 0.00 120.31
|
||
|
|
38. A(C 7,C 6,H 15) 120.28 -0.000144 0.04 120.32
|
||
|
|
39. A(C 5,C 6,H 15) 119.42 0.000189 -0.05 119.37
|
||
|
|
40. A(C 5,C 6,C 7) 120.30 -0.000045 0.00 120.31
|
||
|
|
41. A(C 8,C 7,H 16) 118.68 0.000053 -0.04 118.64
|
||
|
|
42. A(C 6,C 7,H 16) 120.52 -0.000183 0.06 120.57
|
||
|
|
43. A(C 6,C 7,C 8) 120.81 0.000131 -0.02 120.79
|
||
|
|
44. A(C 7,C 8,C 9) 122.22 0.000171 -0.02 122.19
|
||
|
|
45. A(C 3,C 8,C 9) 118.89 -0.000086 0.01 118.90
|
||
|
|
46. A(C 3,C 8,C 7) 118.89 -0.000086 0.01 118.90
|
||
|
|
47. A(C 8,C 9,H 17) 118.68 0.000053 -0.04 118.64
|
||
|
|
48. A(C 0,C 9,H 17) 120.52 -0.000184 0.06 120.57
|
||
|
|
49. A(C 0,C 9,C 8) 120.81 0.000131 -0.02 120.79
|
||
|
|
50. D(H 11,C 1,C 0,H 10) 0.01 0.000002 -0.00 0.01
|
||
|
|
51. D(C 2,C 1,C 0,C 9) 0.01 0.000003 -0.01 0.01
|
||
|
|
52. D(H 11,C 1,C 0,C 9) -179.99 0.000003 -0.01 -179.99
|
||
|
|
53. D(C 2,C 1,C 0,H 10) -179.99 0.000002 -0.00 -179.99
|
||
|
|
54. D(C 3,C 2,C 1,C 0) 0.01 0.000003 -0.01 0.01
|
||
|
|
55. D(H 12,C 2,C 1,H 11) 0.02 0.000004 -0.01 0.01
|
||
|
|
56. D(C 3,C 2,C 1,H 11) -179.99 0.000003 -0.01 -179.99
|
||
|
|
57. D(H 12,C 2,C 1,C 0) -179.98 0.000004 -0.01 -179.99
|
||
|
|
58. D(C 8,C 3,C 2,H 12) 179.97 -0.000007 0.01 179.98
|
||
|
|
59. D(C 4,C 3,C 2,H 12) -0.05 -0.000010 0.02 -0.03
|
||
|
|
60. D(C 4,C 3,C 2,C 1) 179.95 -0.000010 0.02 179.97
|
||
|
|
61. D(C 8,C 3,C 2,C 1) -0.03 -0.000007 0.01 -0.02
|
||
|
|
62. D(H 13,C 4,C 3,C 2) 0.01 0.000002 -0.00 0.01
|
||
|
|
63. D(C 5,C 4,C 3,C 8) 0.00 0.000001 -0.00 0.00
|
||
|
|
64. D(C 5,C 4,C 3,C 2) -179.98 0.000004 -0.01 -179.99
|
||
|
|
65. D(H 13,C 4,C 3,C 8) 180.00 -0.000001 0.00 180.00
|
||
|
|
66. D(H 14,C 5,C 4,H 13) -0.01 -0.000002 0.00 -0.01
|
||
|
|
67. D(H 14,C 5,C 4,C 3) 179.98 -0.000004 0.01 179.99
|
||
|
|
68. D(C 6,C 5,C 4,H 13) 179.99 -0.000002 0.00 179.99
|
||
|
|
69. D(C 6,C 5,C 4,C 3) -0.02 -0.000005 0.01 -0.01
|
||
|
|
70. D(H 15,C 6,C 5,H 14) 0.01 0.000002 -0.00 0.01
|
||
|
|
71. D(H 15,C 6,C 5,C 4) -179.99 0.000003 -0.01 -179.99
|
||
|
|
72. D(C 7,C 6,C 5,H 14) -179.99 0.000003 -0.00 -179.99
|
||
|
|
73. D(C 7,C 6,C 5,C 4) 0.01 0.000003 -0.01 0.01
|
||
|
|
74. D(H 16,C 7,C 6,H 15) 0.01 0.000002 -0.00 0.01
|
||
|
|
75. D(H 16,C 7,C 6,C 5) -179.99 0.000002 -0.00 -179.99
|
||
|
|
76. D(C 8,C 7,C 6,H 15) -179.99 0.000002 -0.00 -180.00
|
||
|
|
77. D(C 8,C 7,C 6,C 5) 0.01 0.000002 -0.00 0.00
|
||
|
|
78. D(C 9,C 8,C 3,C 2) 0.02 0.000005 -0.01 0.01
|
||
|
|
79. D(C 7,C 8,C 3,C 4) 0.02 0.000004 -0.01 0.01
|
||
|
|
80. D(C 7,C 8,C 3,C 2) -180.00 0.000001 -0.00 -180.00
|
||
|
|
81. D(C 9,C 8,C 7,H 16) -0.05 -0.000009 0.02 -0.03
|
||
|
|
82. D(C 9,C 8,C 7,C 6) 179.96 -0.000009 0.02 179.97
|
||
|
|
83. D(C 3,C 8,C 7,H 16) 179.97 -0.000006 0.01 179.98
|
||
|
|
84. D(C 3,C 8,C 7,C 6) -0.02 -0.000005 0.01 -0.01
|
||
|
|
85. D(C 9,C 8,C 3,C 4) -179.96 0.000007 -0.02 -179.98
|
||
|
|
86. D(H 17,C 9,C 8,C 7) 0.02 0.000004 -0.01 0.01
|
||
|
|
87. D(C 0,C 9,C 8,C 7) -179.98 0.000005 -0.01 -179.99
|
||
|
|
88. D(C 0,C 9,C 8,C 3) 0.00 0.000001 -0.00 0.00
|
||
|
|
89. D(H 17,C 9,C 0,H 10) -0.02 -0.000003 0.01 -0.01
|
||
|
|
90. D(H 17,C 9,C 0,C 1) 179.98 -0.000004 0.01 179.99
|
||
|
|
91. D(H 17,C 9,C 8,C 3) -180.00 0.000001 0.00 -180.00
|
||
|
|
92. D(C 8,C 9,C 0,H 10) 179.98 -0.000004 0.01 179.99
|
||
|
|
93. D(C 8,C 9,C 0,C 1) -0.02 -0.000005 0.01 -0.01
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
*******************************************************
|
||
|
|
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
|
||
|
|
*** (AFTER 5 CYCLES) ***
|
||
|
|
*******************************************************
|
||
|
|
---------------------------------
|
||
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
|
---------------------------------
|
||
|
|
C 2.411527 -0.703155 -0.002852
|
||
|
|
C 2.412349 0.700992 -0.002458
|
||
|
|
C 1.233080 1.391229 -0.002861
|
||
|
|
C -0.002309 0.710115 -0.003526
|
||
|
|
C -1.236900 1.392670 -0.003381
|
||
|
|
C -2.416968 0.703798 -0.003796
|
||
|
|
C -2.417787 -0.700347 -0.004597
|
||
|
|
C -1.238513 -1.390580 -0.004809
|
||
|
|
C -0.003133 -0.709446 -0.004130
|
||
|
|
C 1.231452 -1.392017 -0.003792
|
||
|
|
H 3.352725 -1.233653 -0.002386
|
||
|
|
H 3.354168 1.230384 -0.001858
|
||
|
|
H 1.228701 2.472348 -0.002722
|
||
|
|
H -1.231264 2.473782 -0.002918
|
||
|
|
H -3.358172 1.234288 -0.003492
|
||
|
|
H -3.359600 -1.229750 -0.005058
|
||
|
|
H -1.234125 -2.471698 -0.005534
|
||
|
|
H 1.225809 -2.473129 -0.004310
|
||
|
|
|
||
|
|
----------------------------
|
||
|
|
CARTESIAN COORDINATES (A.U.)
|
||
|
|
----------------------------
|
||
|
|
NO LB ZA FRAG MASS X Y Z
|
||
|
|
0 C 6.0000 0 12.011 4.557126 -1.328770 -0.005389
|
||
|
|
1 C 6.0000 0 12.011 4.558679 1.324683 -0.004645
|
||
|
|
2 C 6.0000 0 12.011 2.330184 2.629041 -0.005406
|
||
|
|
3 C 6.0000 0 12.011 -0.004363 1.341923 -0.006663
|
||
|
|
4 C 6.0000 0 12.011 -2.337402 2.631765 -0.006390
|
||
|
|
5 C 6.0000 0 12.011 -4.567408 1.329986 -0.007173
|
||
|
|
6 C 6.0000 0 12.011 -4.568956 -1.323464 -0.008687
|
||
|
|
7 C 6.0000 0 12.011 -2.340450 -2.627816 -0.009088
|
||
|
|
8 C 6.0000 0 12.011 -0.005921 -1.340659 -0.007804
|
||
|
|
9 C 6.0000 0 12.011 2.327108 -2.630532 -0.007166
|
||
|
|
10 H 1.0000 0 1.008 6.335732 -2.331267 -0.004510
|
||
|
|
11 H 1.0000 0 1.008 6.338459 2.325090 -0.003512
|
||
|
|
12 H 1.0000 0 1.008 2.321908 4.672060 -0.005144
|
||
|
|
13 H 1.0000 0 1.008 -2.326752 4.674771 -0.005514
|
||
|
|
14 H 1.0000 0 1.008 -6.346025 2.332466 -0.006598
|
||
|
|
15 H 1.0000 0 1.008 -6.348725 -2.323891 -0.009558
|
||
|
|
16 H 1.0000 0 1.008 -2.332157 -4.670832 -0.010458
|
||
|
|
17 H 1.0000 0 1.008 2.316442 -4.673537 -0.008145
|
||
|
|
|
||
|
|
-----------------------------------------------------------
|
||
|
|
| ===================== |
|
||
|
|
| x T B |
|
||
|
|
| ===================== |
|
||
|
|
| S. Grimme |
|
||
|
|
| Mulliken Center for Theoretical Chemistry |
|
||
|
|
| University of Bonn |
|
||
|
|
| Aditya W. Sakti |
|
||
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| Departemen Kimia |
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| Universitas Pertamina |
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-----------------------------------------------------------
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
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xtb is free software: you can redistribute it and/or modify it under
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the terms of the GNU Lesser General Public License as published by
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the Free Software Foundation, either version 3 of the License, or
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(at your option) any later version.
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xtb is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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GNU Lesser General Public License for more details.
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Cite this work as:
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
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e01493. DOI: 10.1002/wcms.1493
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for GFN2-xTB:
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
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for GFN1-xTB:
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
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for GFN0-xTB:
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
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DOI: 10.26434/chemrxiv.8326202.v1
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for GFN-FF:
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
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DOI: 10.1002/anie.202004239
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for ALPB and GBSA implicit solvation:
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
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for DFT-D4:
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
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147, 034112. DOI: 10.1063/1.4993215
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
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DOI: 10.1063/1.5090222
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
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for sTDA-xTB:
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
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DOI: 10.1063/1.4959605
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in the mass-spec context:
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
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DOI: 10.1039/c7sc00601b
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
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DOI: 10.1021/acsomega.9b02011
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for metadynamics refer to:
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
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DOI: 10.1021/acs.jctc.9b00143
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for SPH calculations refer to:
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
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DOI: 10.1021/acs.jctc.0c01306
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with help from (in alphabetical order)
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber
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* started run on 2022/07/07 at 15:20:24.590
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-------------------------------------------------
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| Calculation Setup |
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-------------------------------------------------
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000
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hostname : compute
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calculation namespace : cmmd
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coordinate file : cmmd_XTB.xyz
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number of atoms : 18
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number of electrons : 48
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charge : 0
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spin : 0.0
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first test random number : 0.14517659507436
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ID Z sym. atoms
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1 6 C 1-10
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2 1 H 11-18
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-------------------------------------------------
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| G F N 2 - x T B |
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-------------------------------------------------
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Reference 10.1021/acs.jctc.8b01176
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* Hamiltonian:
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000
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zeta-weighting 0.500000
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* Dispersion:
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s8 2.700000
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a1 0.520000
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a2 5.000000
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s9 5.000000
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* Repulsion:
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kExp 1.500000 1.000000
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rExp 1.000000
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* Coulomb:
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alpha 2.000000
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third order shell-resolved
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anisotropic true
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a3 3.000000
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a5 4.000000
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cn-shift 1.200000
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cn-exp 4.000000
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max-rad 5.000000
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q/qsh data taken from xtbrestart
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CAMM data taken from xtbrestart
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...................................................
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: SETUP :
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:.................................................:
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: # basis functions 48 :
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: # atomic orbitals 48 :
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: # shells 28 :
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: # electrons 48 :
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: max. iterations 250 :
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: Hamiltonian GFN2-xTB :
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: restarted? true :
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: GBSA solvation false :
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: PC potential false :
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: electronic temp. 300.0000000 K :
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: accuracy 1.0000000 :
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: -> integral cutoff 0.2500000E+02 :
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: -> integral neglect 0.1000000E-07 :
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: -> SCF convergence 0.1000000E-05 Eh :
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: -> wf. convergence 0.1000000E-03 e :
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: Broyden damping 0.4000000 :
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...................................................
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iter E dE RMSdq gap omega full diag
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1 -25.9814879 -0.259815E+02 0.510E-03 3.25 0.0 T
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2 -25.9814879 -0.435612E-08 0.308E-03 3.25 7.7 T
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3 -25.9814879 0.802817E-08 0.625E-04 3.25 37.7 T
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4 -25.9814879 -0.100927E-07 0.119E-04 3.25 197.7 T
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*** convergence criteria satisfied after 4 iterations ***
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# Occupation Energy/Eh Energy/eV
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-------------------------------------------------------------
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1 2.0000 -0.6476281 -17.6229
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... ... ... ...
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18 2.0000 -0.4506953 -12.2640
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19 2.0000 -0.4398253 -11.9683
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20 2.0000 -0.4242313 -11.5439
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21 2.0000 -0.4153765 -11.3030
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22 2.0000 -0.4129686 -11.2374
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23 2.0000 -0.3984504 -10.8424
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24 2.0000 -0.3773840 -10.2691 (HOMO)
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25 -0.2579134 -7.0182 (LUMO)
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26 -0.2264569 -6.1622
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27 -0.1869999 -5.0885
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28 -0.1428162 -3.8862
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29 -0.0538534 -1.4654
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... ... ...
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48 0.6997130 19.0402
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-------------------------------------------------------------
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HL-Gap 0.1194705 Eh 3.2510 eV
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Fermi-level -0.3176487 Eh -8.6437 eV
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SCC (total) 0 d, 0 h, 0 min, 0.011 sec
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SCC setup ... 0 min, 0.000 sec ( 0.868%)
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Dispersion ... 0 min, 0.000 sec ( 0.902%)
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classical contributions ... 0 min, 0.000 sec ( 0.249%)
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integral evaluation ... 0 min, 0.002 sec ( 17.813%)
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iterations ... 0 min, 0.004 sec ( 35.177%)
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molecular gradient ... 0 min, 0.005 sec ( 43.499%)
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printout ... 0 min, 0.000 sec ( 1.414%)
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:::::::::::::::::::::::::::::::::::::::::::::::::::::
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:: SUMMARY ::
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:::::::::::::::::::::::::::::::::::::::::::::::::::::
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:: total energy -25.474385516518 Eh ::
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:: gradient norm 0.000522090022 Eh/a0 ::
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:: HOMO-LUMO gap 3.250958752147 eV ::
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::.................................................::
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:: SCC energy -25.981487925362 Eh ::
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:: -> isotropic ES 0.001062419726 Eh ::
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:: -> anisotropic ES 0.003282559767 Eh ::
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:: -> anisotropic XC 0.017410041620 Eh ::
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:: -> dispersion -0.016652353181 Eh ::
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:: repulsion energy 0.507065341393 Eh ::
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:: add. restraining 0.000000000000 Eh ::
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:: total charge -0.000000000000 e ::
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:::::::::::::::::::::::::::::::::::::::::::::::::::::
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Property printout bound to 'properties.out'
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-------------------------------------------------
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| TOTAL ENERGY -25.474385516518 Eh |
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| GRADIENT NORM 0.000522090022 Eh/α |
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| HOMO-LUMO GAP 3.250958752147 eV |
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-------------------------------------------------
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------------------------------------------------------------------------
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* finished run on 2022/07/07 at 15:20:24.609
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------------------------------------------------------------------------
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total:
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* wall-time: 0 d, 0 h, 0 min, 0.019 sec
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* cpu-time: 0 d, 0 h, 0 min, 0.019 sec
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* ratio c/w: 0.962 speedup
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SCF:
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* wall-time: 0 d, 0 h, 0 min, 0.011 sec
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* cpu-time: 0 d, 0 h, 0 min, 0.010 sec
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* ratio c/w: 0.939 speedup
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------------------------- --------------------
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FINAL SINGLE POINT ENERGY -25.474385516520
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------------------------- --------------------
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*** OPTIMIZATION RUN DONE ***
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Timings for individual modules:
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Sum of individual times ... 0.429 sec (= 0.007 min)
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Geometry relaxation ... 0.146 sec (= 0.002 min) 34.0 %
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XTB module ... 0.283 sec (= 0.005 min) 66.0 %
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****ORCA TERMINATED NORMALLY****
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TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 645 msec
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