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1709 lines
89 KiB
1709 lines
89 KiB
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***************** |
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* O R C A * |
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***************** |
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#, |
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### |
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#### |
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##### |
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###### |
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########, |
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,,################,,,,, |
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,,#################################,, |
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,,##########################################,, |
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,#########################################, ''#####, |
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,#############################################,, '####, |
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,##################################################,,,,####, |
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,###########'''' ''''############################### |
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,#####'' ,,,,##########,,,, '''####''' '#### |
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,##' ,,,,###########################,,, '## |
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' ,,###'''' '''############,,, |
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,,##'' '''############,,,, ,,,,,,###'' |
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,#'' '''#######################''' |
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' ''''####'''' |
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,#######, #######, ,#######, ## |
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,#' '#, ## ## ,#' '#, #''# ###### ,####, |
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## ## ## ,#' ## #' '# # #' '# |
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## ## ####### ## ,######, #####, # # |
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'#, ,#' ## ## '#, ,#' ,# #, ## #, ,# |
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'#######' ## ## '#######' #' '# #####' # '####' |
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####################################################### |
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# -***- # |
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# Department of theory and spectroscopy # |
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# Directorship and core code : Frank Neese # |
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# Max Planck Institute fuer Kohlenforschung # |
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# Kaiser Wilhelm Platz 1 # |
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# D-45470 Muelheim/Ruhr # |
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# Germany # |
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# # |
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# All rights reserved # |
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# -***- # |
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####################################################### |
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Program Version 5.0.2 - RELEASE - |
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With contributions from (in alphabetic order): |
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Daniel Aravena : Magnetic Suceptibility |
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Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) |
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Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum |
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Ute Becker : Parallelization |
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Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD |
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Martin Brehm : Molecular dynamics |
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Dmytro Bykov : SCF Hessian |
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Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE |
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Dipayan Datta : RHF DLPNO-CCSD density |
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Achintya Kumar Dutta : EOM-CC, STEOM-CC |
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Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI |
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Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme |
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Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization |
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Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods |
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Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals |
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Lee Huntington : MR-EOM, pCC |
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Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM |
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Marcus Kettner : VPT2 |
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Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K |
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Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian |
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Martin Krupicka : Initial AUTO-CI |
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Lucas Lang : DCDCAS |
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Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC |
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Dagmar Lenk : GEPOL surface, SMD |
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Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization |
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Dimitrios Manganas : Further ROCIS development; embedding schemes |
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Dimitrios Pantazis : SARC Basis sets |
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Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients |
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Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS |
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Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient |
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Christoph Reimann : Effective Core Potentials |
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Marius Retegan : Local ZFS, SOC |
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Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples |
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Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB |
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Michael Roemelt : Original ROCIS implementation |
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Masaaki Saitow : Open-shell DLPNO-CCSD energy and density |
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Barbara Sandhoefer : DKH picture change effects |
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Avijit Sen : IP-ROCIS |
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Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI |
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Bernardo de Souza : ESD, SOC TD-DFT |
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Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response |
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Willem Van den Heuvel : Paramagnetic NMR |
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Boris Wezisla : Elementary symmetry handling |
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Frank Wennmohs : Technical directorship |
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We gratefully acknowledge several colleagues who have allowed us to |
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interface, adapt or use parts of their codes: |
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Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, |
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C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF |
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Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods |
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Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG |
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Ulf Ekstrom : XCFun DFT Library |
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Mihaly Kallay : mrcc (arbitrary order and MRCC methods) |
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Jiri Pittner, Ondrej Demel : Mk-CCSD |
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Frank Weinhold : gennbo (NPA and NBO analysis) |
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Christopher J. Cramer and Donald G. Truhlar : smd solvation model |
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Lars Goerigk : TD-DFT with DH, B97 family of functionals |
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V. Asgeirsson, H. Jonsson : NEB implementation |
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FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT |
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MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, |
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LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, |
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nearIR, NL-DFT gradient (VV10), updates on ESD, |
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ML-optimized integration grids |
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S Lehtola, MJT Oliveira, MAL Marques : LibXC Library |
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Liviu Ungur et al : ANISO software |
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Your calculation uses the libint2 library for the computation of 2-el integrals |
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For citations please refer to: http://libint.valeyev.net |
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Your ORCA version has been built with support for libXC version: 5.1.0 |
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For citations please refer to: https://tddft.org/programs/libxc/ |
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This ORCA versions uses: |
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CBLAS interface : Fast vector & matrix operations |
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LAPACKE interface : Fast linear algebra routines |
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SCALAPACK package : Parallel linear algebra routines |
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Shared memory : Shared parallel matrices |
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BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED |
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Core in use : SkylakeX |
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Copyright (c) 2011-2014, The OpenBLAS Project |
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*************************************** |
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The coordinates will be read from file: 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 .... 24 |
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The number of degrees of freedom .... 30 |
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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) 1.3950 0.613451 |
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2. B(C 2,C 1) 1.3947 0.614202 |
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3. B(C 3,C 2) 1.3949 0.613576 |
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4. B(C 4,C 3) 1.3949 0.613739 |
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5. B(C 5,C 4) 1.3947 0.614057 |
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6. B(C 5,C 0) 1.3947 0.614134 |
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7. B(H 6,C 0) 1.0867 0.364496 |
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8. B(H 7,C 1) 1.0866 0.364619 |
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9. B(H 8,C 2) 1.0867 0.364500 |
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10. B(H 9,C 3) 1.0865 0.364768 |
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11. B(H 10,C 4) 1.0868 0.364328 |
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12. B(H 11,C 5) 1.0867 0.364525 |
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13. A(C 1,C 0,C 5) 119.9985 0.432498 |
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14. A(C 1,C 0,H 6) 119.9915 0.352999 |
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15. A(C 5,C 0,H 6) 120.0100 0.353066 |
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16. A(C 2,C 1,H 7) 120.0112 0.353093 |
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17. A(C 0,C 1,C 2) 119.9923 0.432506 |
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18. A(C 0,C 1,H 7) 119.9965 0.353020 |
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19. A(C 3,C 2,H 8) 119.9904 0.353012 |
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20. A(C 1,C 2,H 8) 119.9986 0.353073 |
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21. A(C 1,C 2,C 3) 120.0110 0.432522 |
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22. A(C 4,C 3,H 9) 120.0060 0.353072 |
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23. A(C 2,C 3,H 9) 120.0051 0.353056 |
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24. A(C 2,C 3,C 4) 119.9889 0.432464 |
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25. A(C 3,C 4,H 10) 119.9962 0.353000 |
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26. A(C 3,C 4,C 5) 120.0006 0.432525 |
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27. A(C 5,C 4,H 10) 120.0032 0.353031 |
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28. A(C 0,C 5,C 4) 120.0085 0.432575 |
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29. A(C 4,C 5,H 11) 120.0010 0.353063 |
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30. A(C 0,C 5,H 11) 119.9904 0.353071 |
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31. D(H 7,C 1,C 0,C 5) -179.9604 0.026008 |
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32. D(H 7,C 1,C 0,H 6) 0.0383 0.026008 |
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33. D(C 2,C 1,C 0,H 6) -179.9399 0.026008 |
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34. D(C 2,C 1,C 0,C 5) 0.0614 0.026008 |
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35. D(H 8,C 2,C 1,C 0) 179.8875 0.026075 |
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36. D(C 3,C 2,C 1,C 0) -0.1354 0.026075 |
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37. D(C 3,C 2,C 1,H 7) 179.8864 0.026075 |
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38. D(H 8,C 2,C 1,H 7) -0.0907 0.026075 |
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39. D(H 9,C 3,C 2,H 8) 0.0470 0.026019 |
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40. D(H 9,C 3,C 2,C 1) -179.9301 0.026019 |
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41. D(C 4,C 3,C 2,H 8) -179.9511 0.026019 |
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42. D(C 4,C 3,C 2,C 1) 0.0718 0.026019 |
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43. D(H 10,C 4,C 3,C 2) -179.9591 0.026033 |
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44. D(C 5,C 4,C 3,H 9) -179.9323 0.026033 |
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45. D(C 5,C 4,C 3,C 2) 0.0658 0.026033 |
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46. D(H 10,C 4,C 3,H 9) 0.0427 0.026033 |
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47. D(H 11,C 5,C 4,H 10) -0.1033 0.026062 |
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48. D(C 0,C 5,C 4,H 10) 179.8851 0.026062 |
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49. D(C 0,C 5,C 4,C 3) -0.1398 0.026062 |
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50. D(H 11,C 5,C 0,H 6) 0.0659 0.026069 |
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51. D(H 11,C 5,C 0,C 1) -179.9354 0.026069 |
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52. D(H 11,C 5,C 4,C 3) 179.8717 0.026062 |
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53. D(C 4,C 5,C 0,H 6) -179.9225 0.026069 |
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54. D(C 4,C 5,C 0,C 1) 0.0762 0.026069 |
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----------------------------------------------------------------- |
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Number of atoms .... 12 |
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Number of degrees of freedom .... 54 |
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************************************************************* |
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* GEOMETRY OPTIMIZATION CYCLE 1 * |
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************************************************************* |
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--------------------------------- |
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CARTESIAN COORDINATES (ANGSTROEM) |
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--------------------------------- |
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C 1.382680 -0.221770 0.005570 |
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C 0.506340 -1.307050 -0.008130 |
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C -0.871400 -1.090590 -0.014570 |
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C -1.373230 0.210910 -0.004460 |
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C -0.496830 1.295960 0.010580 |
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C 0.880990 1.079530 0.014120 |
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H 2.456200 -0.390440 0.009600 |
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H 0.897240 -2.320890 -0.014140 |
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H -1.554150 -1.935930 -0.027090 |
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H -2.446570 0.379420 -0.008330 |
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H -0.887690 2.310030 0.019130 |
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H 1.563770 1.924860 0.023730 |
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---------------------------- |
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CARTESIAN COORDINATES (A.U.) |
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---------------------------- |
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NO LB ZA FRAG MASS X Y Z |
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0 C 6.0000 0 12.011 2.612887 -0.419085 0.010526 |
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1 C 6.0000 0 12.011 0.956844 -2.469967 -0.015363 |
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2 C 6.0000 0 12.011 -1.646707 -2.060916 -0.027533 |
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3 C 6.0000 0 12.011 -2.595029 0.398562 -0.008428 |
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4 C 6.0000 0 12.011 -0.938873 2.449009 0.019993 |
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5 C 6.0000 0 12.011 1.664830 2.040016 0.026683 |
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6 H 1.0000 0 1.008 4.641545 -0.737825 0.018141 |
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7 H 1.0000 0 1.008 1.695538 -4.385846 -0.026721 |
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8 H 1.0000 0 1.008 -2.936918 -3.658378 -0.051193 |
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9 H 1.0000 0 1.008 -4.623347 0.717000 -0.015741 |
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10 H 1.0000 0 1.008 -1.677491 4.365324 0.036150 |
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11 H 1.0000 0 1.008 2.955097 3.637458 0.044843 |
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----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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|
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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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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|
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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 2022/06/26 at 09:13:01.051 |
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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 : 12 |
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number of electrons : 30 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.05298797103908 |
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ID Z sym. atoms |
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1 6 C 1-6 |
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2 1 H 7-12 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 30 : |
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: # atomic orbitals 30 : |
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: # shells 18 : |
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: # electrons 30 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? false : |
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: GBSA solvation false : |
|
: 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 -16.1615201 -0.161615E+02 0.494E+00 4.84 0.0 T |
|
2 -16.1767145 -0.151944E-01 0.296E+00 4.83 1.0 T |
|
3 -16.1770942 -0.379688E-03 0.492E-01 4.83 1.0 T |
|
4 -16.1774041 -0.309971E-03 0.515E-02 4.82 1.0 T |
|
5 -16.1774041 0.174099E-07 0.659E-03 4.82 4.4 T |
|
6 -16.1774041 -0.309461E-07 0.180E-03 4.82 16.0 T |
|
7 -16.1774042 -0.311983E-07 0.588E-04 4.82 49.1 T |
|
8 -16.1774042 0.808171E-10 0.178E-04 4.82 162.4 T |
|
|
|
*** convergence criteria satisfied after 8 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6387825 -17.3822 |
|
... ... ... ... |
|
9 2.0000 -0.4756453 -12.9430 |
|
10 2.0000 -0.4756384 -12.9428 |
|
11 2.0000 -0.4718343 -12.8393 |
|
12 2.0000 -0.4219300 -11.4813 |
|
13 2.0000 -0.4218886 -11.4802 |
|
14 2.0000 -0.4009568 -10.9106 |
|
15 2.0000 -0.4009234 -10.9097 (HOMO) |
|
16 -0.2236200 -6.0850 (LUMO) |
|
17 -0.2235509 -6.0831 |
|
18 -0.0961178 -2.6155 |
|
19 0.1107873 3.0147 |
|
20 0.1226310 3.3370 |
|
... ... ... |
|
30 0.6433999 17.5078 |
|
------------------------------------------------------------- |
|
HL-Gap 0.1773034 Eh 4.8247 eV |
|
Fermi-level -0.3122717 Eh -8.4973 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.049 sec |
|
SCC setup ... 0 min, 0.001 sec ( 1.090%) |
|
Dispersion ... 0 min, 0.000 sec ( 0.181%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.985%) |
|
integral evaluation ... 0 min, 0.003 sec ( 5.776%) |
|
iterations ... 0 min, 0.041 sec ( 83.251%) |
|
molecular gradient ... 0 min, 0.004 sec ( 8.364%) |
|
printout ... 0 min, 0.000 sec ( 0.330%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -15.878848475482 Eh :: |
|
:: gradient norm 0.019149425975 Eh/a0 :: |
|
:: HOMO-LUMO gap 4.824670438233 eV :: |
|
::.................................................:: |
|
:: SCC energy -16.177404175194 Eh :: |
|
:: -> isotropic ES 0.000752368509 Eh :: |
|
:: -> anisotropic ES 0.002689473865 Eh :: |
|
:: -> anisotropic XC 0.013008868445 Eh :: |
|
:: -> dispersion -0.007987832843 Eh :: |
|
:: repulsion energy 0.298548672022 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -15.878848475482 Eh | |
|
| GRADIENT NORM 0.019149425975 Eh/α | |
|
| HOMO-LUMO GAP 4.824670438233 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/06/26 at 09:13:01.140 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.088 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.032 sec |
|
* ratio c/w: 0.362 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.049 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.014 sec |
|
* ratio c/w: 0.295 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -15.878848475480 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... 12 |
|
Number of internal coordinates .... 54 |
|
Current Energy .... -15.878848475 Eh |
|
Current gradient norm .... 0.019149426 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 .... 0.998622698 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.001470266 0.026024439 0.026025966 0.026033561 0.026041952 |
|
Length of the computed step .... 0.052538613 |
|
The final length of the internal step .... 0.052538613 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0071495997 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0141313345 RMS(Int)= 0.0071497568 |
|
Iter 1: RMS(Cart)= 0.0000052351 RMS(Int)= 0.0000037874 |
|
Iter 2: RMS(Cart)= 0.0000000333 RMS(Int)= 0.0000000244 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
RMS gradient 0.0039083086 0.0001000000 NO |
|
MAX gradient 0.0109681387 0.0003000000 NO |
|
RMS step 0.0071495997 0.0020000000 NO |
|
MAX step 0.0178357525 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0094 Max(Angles) 0.00 |
|
Max(Dihed) 0.10 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) 1.3950 0.010968 -0.0094 1.3855 |
|
2. B(C 2,C 1) 1.3947 0.010773 -0.0093 1.3854 |
|
3. B(C 3,C 2) 1.3949 0.010938 -0.0094 1.3855 |
|
4. B(C 4,C 3) 1.3949 0.010920 -0.0094 1.3855 |
|
5. B(C 5,C 4) 1.3947 0.010783 -0.0093 1.3855 |
|
6. B(C 5,C 0) 1.3947 0.010796 -0.0093 1.3854 |
|
7. B(H 6,C 0) 1.0867 0.004434 -0.0064 1.0803 |
|
8. B(H 7,C 1) 1.0866 0.004380 -0.0063 1.0803 |
|
9. B(H 8,C 2) 1.0867 0.004421 -0.0064 1.0803 |
|
10. B(H 9,C 3) 1.0865 0.004318 -0.0062 1.0803 |
|
11. B(H 10,C 4) 1.0868 0.004506 -0.0065 1.0803 |
|
12. B(H 11,C 5) 1.0867 0.004409 -0.0064 1.0803 |
|
13. A(C 1,C 0,C 5) 120.00 0.000006 -0.00 120.00 |
|
14. A(C 1,C 0,H 6) 119.99 -0.000013 0.00 119.99 |
|
15. A(C 5,C 0,H 6) 120.01 0.000007 -0.00 120.01 |
|
16. A(C 2,C 1,H 7) 120.01 0.000017 -0.00 120.01 |
|
17. A(C 0,C 1,C 2) 119.99 -0.000022 0.00 120.00 |
|
18. A(C 0,C 1,H 7) 120.00 0.000005 -0.00 120.00 |
|
19. A(C 3,C 2,H 8) 119.99 -0.000005 0.00 119.99 |
|
20. A(C 1,C 2,H 8) 120.00 -0.000008 0.00 120.00 |
|
21. A(C 1,C 2,C 3) 120.01 0.000013 -0.00 120.01 |
|
22. A(C 4,C 3,H 9) 120.01 0.000010 -0.00 120.00 |
|
23. A(C 2,C 3,H 9) 120.01 0.000016 -0.00 120.00 |
|
24. A(C 2,C 3,C 4) 119.99 -0.000026 0.00 119.99 |
|
25. A(C 3,C 4,H 10) 120.00 -0.000002 0.00 120.00 |
|
26. A(C 3,C 4,C 5) 120.00 -0.000002 0.00 120.00 |
|
27. A(C 5,C 4,H 10) 120.00 0.000004 -0.00 120.00 |
|
28. A(C 0,C 5,C 4) 120.01 0.000030 -0.00 120.00 |
|
29. A(C 4,C 5,H 11) 120.00 -0.000005 0.00 120.00 |
|
30. A(C 0,C 5,H 11) 119.99 -0.000026 0.00 119.99 |
|
31. D(H 7,C 1,C 0,C 5) -179.96 0.000006 -0.01 -179.97 |
|
32. D(H 7,C 1,C 0,H 6) 0.04 0.000007 -0.01 0.02 |
|
33. D(C 2,C 1,C 0,H 6) -179.94 0.000021 -0.04 -179.98 |
|
34. D(C 2,C 1,C 0,C 5) 0.06 0.000020 -0.04 0.02 |
|
35. D(H 8,C 2,C 1,C 0) 179.89 -0.000030 0.06 179.95 |
|
36. D(C 3,C 2,C 1,C 0) -0.14 -0.000045 0.09 -0.04 |
|
37. D(C 3,C 2,C 1,H 7) 179.89 -0.000031 0.06 179.95 |
|
38. D(H 8,C 2,C 1,H 7) -0.09 -0.000016 0.03 -0.06 |
|
39. D(H 9,C 3,C 2,H 8) 0.05 0.000008 -0.02 0.03 |
|
40. D(H 9,C 3,C 2,C 1) -179.93 0.000023 -0.05 -179.98 |
|
41. D(C 4,C 3,C 2,H 8) -179.95 0.000008 -0.02 -179.97 |
|
42. D(C 4,C 3,C 2,C 1) 0.07 0.000024 -0.05 0.02 |
|
43. D(H 10,C 4,C 3,C 2) -179.96 0.000006 -0.01 -179.97 |
|
44. D(C 5,C 4,C 3,H 9) -179.93 0.000024 -0.05 -179.98 |
|
45. D(C 5,C 4,C 3,C 2) 0.07 0.000023 -0.05 0.02 |
|
46. D(H 10,C 4,C 3,H 9) 0.04 0.000007 -0.01 0.03 |
|
47. D(H 11,C 5,C 4,H 10) -0.10 -0.000019 0.04 -0.06 |
|
48. D(C 0,C 5,C 4,H 10) 179.89 -0.000031 0.06 179.95 |
|
49. D(C 0,C 5,C 4,C 3) -0.14 -0.000048 0.10 -0.04 |
|
50. D(H 11,C 5,C 0,H 6) 0.07 0.000014 -0.03 0.04 |
|
51. D(H 11,C 5,C 0,C 1) -179.94 0.000014 -0.03 -179.97 |
|
52. D(H 11,C 5,C 4,C 3) 179.87 -0.000036 0.07 179.95 |
|
53. D(C 4,C 5,C 0,H 6) -179.92 0.000025 -0.05 -179.97 |
|
54. D(C 4,C 5,C 0,C 1) 0.08 0.000026 -0.05 0.02 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 2 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 1.373483 -0.220370 0.005486 |
|
C 0.503034 -1.298271 -0.008552 |
|
C -0.865566 -1.083277 -0.013955 |
|
C -1.363971 0.209460 -0.004455 |
|
C -0.493502 1.287234 0.009972 |
|
C 0.875165 1.072283 0.014515 |
|
H 2.440669 -0.388048 0.009436 |
|
H 0.891632 -2.306209 -0.015155 |
|
H -1.544313 -1.923643 -0.025717 |
|
H -2.431149 0.376991 -0.008298 |
|
H -0.882040 2.295219 0.017842 |
|
H 1.553908 1.912671 0.024891 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 2.595506 -0.416438 0.010368 |
|
1 C 6.0000 0 12.011 0.950597 -2.453376 -0.016162 |
|
2 C 6.0000 0 12.011 -1.635683 -2.047097 -0.026371 |
|
3 C 6.0000 0 12.011 -2.577532 0.395823 -0.008418 |
|
4 C 6.0000 0 12.011 -0.932584 2.432519 0.018844 |
|
5 C 6.0000 0 12.011 1.653822 2.026321 0.027429 |
|
6 H 1.0000 0 1.008 4.612197 -0.733305 0.017832 |
|
7 H 1.0000 0 1.008 1.684939 -4.358103 -0.028638 |
|
8 H 1.0000 0 1.008 -2.918328 -3.635159 -0.048599 |
|
9 H 1.0000 0 1.008 -4.594205 0.712411 -0.015681 |
|
10 H 1.0000 0 1.008 -1.666814 4.337335 0.033716 |
|
11 H 1.0000 0 1.008 2.936460 3.614423 0.047037 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| 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 2022/06/26 at 09:13:01.200 |
|
|
|
------------------------------------------------- |
|
| 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 : 12 |
|
number of electrons : 30 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.21772167094409 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-6 |
|
2 1 H 7-12 |
|
|
|
------------------------------------------------- |
|
| 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 30 : |
|
: # atomic orbitals 30 : |
|
: # shells 18 : |
|
: # electrons 30 : |
|
: 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 -16.1955129 -0.161955E+02 0.125E-01 4.92 0.0 T |
|
2 -16.1955133 -0.403352E-06 0.742E-02 4.92 1.0 T |
|
3 -16.1955134 -0.164805E-06 0.315E-03 4.92 9.2 T |
|
4 -16.1955134 -0.155953E-08 0.132E-03 4.92 21.9 T |
|
5 -16.1955134 -0.140488E-08 0.609E-04 4.92 47.4 T |
|
6 -16.1955134 -0.245915E-08 0.596E-05 4.92 484.2 T |
|
|
|
*** convergence criteria satisfied after 6 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6413965 -17.4533 |
|
... ... ... ... |
|
9 2.0000 -0.4762976 -12.9607 |
|
10 2.0000 -0.4762924 -12.9606 |
|
11 2.0000 -0.4744819 -12.9113 |
|
12 2.0000 -0.4214505 -11.4683 |
|
13 2.0000 -0.4214244 -11.4675 |
|
14 2.0000 -0.4023732 -10.9491 |
|
15 2.0000 -0.4023625 -10.9488 (HOMO) |
|
16 -0.2213940 -6.0244 (LUMO) |
|
17 -0.2213674 -6.0237 |
|
18 -0.0904365 -2.4609 |
|
19 0.1184369 3.2228 |
|
20 0.1371976 3.7333 |
|
... ... ... |
|
30 0.6721149 18.2892 |
|
------------------------------------------------------------- |
|
HL-Gap 0.1809685 Eh 4.9244 eV |
|
Fermi-level -0.3118783 Eh -8.4866 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.012 sec |
|
SCC setup ... 0 min, 0.000 sec ( 1.305%) |
|
Dispersion ... 0 min, 0.000 sec ( 0.706%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.251%) |
|
integral evaluation ... 0 min, 0.002 sec ( 16.094%) |
|
iterations ... 0 min, 0.005 sec ( 43.762%) |
|
molecular gradient ... 0 min, 0.004 sec ( 36.333%) |
|
printout ... 0 min, 0.000 sec ( 1.452%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -15.879635904823 Eh :: |
|
:: gradient norm 0.002431966060 Eh/a0 :: |
|
:: HOMO-LUMO gap 4.924403565589 eV :: |
|
::.................................................:: |
|
:: SCC energy -16.195513428874 Eh :: |
|
:: -> isotropic ES 0.000795412668 Eh :: |
|
:: -> anisotropic ES 0.002526209138 Eh :: |
|
:: -> anisotropic XC 0.012416937729 Eh :: |
|
:: -> dispersion -0.008017088770 Eh :: |
|
:: repulsion energy 0.315870723599 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -15.879635904823 Eh | |
|
| GRADIENT NORM 0.002431966060 Eh/α | |
|
| HOMO-LUMO GAP 4.924403565589 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/06/26 at 09:13:01.225 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.025 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.024 sec |
|
* ratio c/w: 0.972 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: 0.941 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -15.879635904820 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... 12 |
|
Number of internal coordinates .... 54 |
|
Current Energy .... -15.879635905 Eh |
|
Current gradient norm .... 0.002431966 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 .... 0.999990087 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.000009204 0.026024381 0.026025797 0.026033356 0.026041404 |
|
Length of the computed step .... 0.004452581 |
|
The final length of the internal step .... 0.004452581 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0006059195 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0009627615 RMS(Int)= 0.0006059190 |
|
Iter 1: RMS(Cart)= 0.0000000996 RMS(Int)= 0.0000001111 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0007874293 0.0000050000 NO |
|
RMS gradient 0.0003080612 0.0001000000 NO |
|
MAX gradient 0.0009650443 0.0003000000 NO |
|
RMS step 0.0006059195 0.0020000000 YES |
|
MAX step 0.0017122026 0.0040000000 YES |
|
........................................................ |
|
Max(Bonds) 0.0009 Max(Angles) 0.00 |
|
Max(Dihed) 0.03 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) 1.3855 0.000965 -0.0009 1.3846 |
|
2. B(C 2,C 1) 1.3854 0.000884 -0.0008 1.3846 |
|
3. B(C 3,C 2) 1.3855 0.000952 -0.0009 1.3846 |
|
4. B(C 4,C 3) 1.3855 0.000928 -0.0009 1.3846 |
|
5. B(C 5,C 4) 1.3855 0.000905 -0.0008 1.3846 |
|
6. B(C 5,C 0) 1.3854 0.000890 -0.0008 1.3846 |
|
7. B(H 6,C 0) 1.0803 -0.000065 0.0001 1.0804 |
|
8. B(H 7,C 1) 1.0803 -0.000072 0.0001 1.0804 |
|
9. B(H 8,C 2) 1.0803 -0.000064 0.0001 1.0804 |
|
10. B(H 9,C 3) 1.0803 -0.000080 0.0001 1.0804 |
|
11. B(H 10,C 4) 1.0803 -0.000057 0.0001 1.0804 |
|
12. B(H 11,C 5) 1.0803 -0.000062 0.0001 1.0804 |
|
13. A(C 1,C 0,C 5) 120.00 -0.000003 0.00 120.00 |
|
14. A(C 1,C 0,H 6) 119.99 -0.000010 0.00 120.00 |
|
15. A(C 5,C 0,H 6) 120.01 0.000013 -0.00 120.01 |
|
16. A(C 2,C 1,H 7) 120.01 0.000017 -0.00 120.01 |
|
17. A(C 0,C 1,C 2) 120.00 -0.000014 0.00 120.00 |
|
18. A(C 0,C 1,H 7) 120.00 -0.000003 0.00 120.00 |
|
19. A(C 3,C 2,H 8) 119.99 -0.000015 0.00 119.99 |
|
20. A(C 1,C 2,H 8) 120.00 -0.000005 0.00 120.00 |
|
21. A(C 1,C 2,C 3) 120.01 0.000020 -0.00 120.01 |
|
22. A(C 4,C 3,H 9) 120.00 0.000010 -0.00 120.00 |
|
23. A(C 2,C 3,H 9) 120.00 0.000013 -0.00 120.00 |
|
24. A(C 2,C 3,C 4) 119.99 -0.000023 0.00 120.00 |
|
25. A(C 3,C 4,H 10) 120.00 -0.000009 0.00 120.00 |
|
26. A(C 3,C 4,C 5) 120.00 0.000004 -0.00 120.00 |
|
27. A(C 5,C 4,H 10) 120.00 0.000005 -0.00 120.00 |
|
28. A(C 0,C 5,C 4) 120.00 0.000016 -0.00 120.00 |
|
29. A(C 4,C 5,H 11) 120.00 0.000001 -0.00 120.00 |
|
30. A(C 0,C 5,H 11) 119.99 -0.000017 0.00 120.00 |
|
31. D(H 7,C 1,C 0,C 5) -179.97 0.000006 -0.01 -179.99 |
|
32. D(H 7,C 1,C 0,H 6) 0.02 0.000006 -0.01 0.01 |
|
33. D(C 2,C 1,C 0,H 6) -179.98 0.000005 -0.01 -180.00 |
|
34. D(C 2,C 1,C 0,C 5) 0.02 0.000006 -0.01 0.01 |
|
35. D(H 8,C 2,C 1,C 0) 179.95 -0.000013 0.03 179.98 |
|
36. D(C 3,C 2,C 1,C 0) -0.04 -0.000012 0.03 -0.01 |
|
37. D(C 3,C 2,C 1,H 7) 179.95 -0.000013 0.03 179.98 |
|
38. D(H 8,C 2,C 1,H 7) -0.06 -0.000013 0.03 -0.03 |
|
39. D(H 9,C 3,C 2,H 8) 0.03 0.000007 -0.02 0.01 |
|
40. D(H 9,C 3,C 2,C 1) -179.98 0.000007 -0.02 -179.99 |
|
41. D(C 4,C 3,C 2,H 8) -179.97 0.000007 -0.02 -179.99 |
|
42. D(C 4,C 3,C 2,C 1) 0.02 0.000007 -0.02 0.01 |
|
43. D(H 10,C 4,C 3,C 2) -179.97 0.000006 -0.02 -179.99 |
|
44. D(C 5,C 4,C 3,H 9) -179.98 0.000006 -0.01 -180.00 |
|
45. D(C 5,C 4,C 3,C 2) 0.02 0.000006 -0.01 0.00 |
|
46. D(H 10,C 4,C 3,H 9) 0.03 0.000007 -0.02 0.01 |
|
47. D(H 11,C 5,C 4,H 10) -0.06 -0.000015 0.03 -0.03 |
|
48. D(C 0,C 5,C 4,H 10) 179.95 -0.000013 0.03 179.98 |
|
49. D(C 0,C 5,C 4,C 3) -0.04 -0.000012 0.03 -0.01 |
|
50. D(H 11,C 5,C 0,H 6) 0.04 0.000009 -0.02 0.02 |
|
51. D(H 11,C 5,C 0,C 1) -179.97 0.000008 -0.02 -179.98 |
|
52. D(H 11,C 5,C 4,C 3) 179.95 -0.000014 0.03 179.98 |
|
53. D(C 4,C 5,C 0,H 6) -179.97 0.000007 -0.02 -179.99 |
|
54. D(C 4,C 5,C 0,C 1) 0.02 0.000007 -0.02 0.01 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 3 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 1.372627 -0.220257 0.005473 |
|
C 0.502734 -1.297441 -0.008692 |
|
C -0.865051 -1.082610 -0.013787 |
|
C -1.363089 0.209312 -0.004461 |
|
C -0.493192 1.286428 0.009814 |
|
C 0.874638 1.071627 0.014658 |
|
H 2.439905 -0.387931 0.009379 |
|
H 0.891345 -2.305478 -0.015658 |
|
H -1.543848 -1.923054 -0.025162 |
|
H -2.430378 0.376863 -0.008322 |
|
H -0.881754 2.294490 0.017304 |
|
H 1.553413 1.912091 0.025463 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 2.593889 -0.416225 0.010342 |
|
1 C 6.0000 0 12.011 0.950030 -2.451808 -0.016426 |
|
2 C 6.0000 0 12.011 -1.634710 -2.045836 -0.026054 |
|
3 C 6.0000 0 12.011 -2.575864 0.395542 -0.008430 |
|
4 C 6.0000 0 12.011 -0.931998 2.430997 0.018545 |
|
5 C 6.0000 0 12.011 1.652826 2.025081 0.027700 |
|
6 H 1.0000 0 1.008 4.610753 -0.733083 0.017724 |
|
7 H 1.0000 0 1.008 1.684398 -4.356723 -0.029589 |
|
8 H 1.0000 0 1.008 -2.917450 -3.634045 -0.047548 |
|
9 H 1.0000 0 1.008 -4.592749 0.712168 -0.015726 |
|
10 H 1.0000 0 1.008 -1.666273 4.335957 0.032700 |
|
11 H 1.0000 0 1.008 2.935525 3.613329 0.048118 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| 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 2022/06/26 at 09:13:01.284 |
|
|
|
------------------------------------------------- |
|
| 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 : 12 |
|
number of electrons : 30 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.62916046083203 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-6 |
|
2 1 H 7-12 |
|
|
|
------------------------------------------------- |
|
| 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 30 : |
|
: # atomic orbitals 30 : |
|
: # shells 18 : |
|
: # electrons 30 : |
|
: 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 -16.1966048 -0.161966E+02 0.940E-03 4.93 0.0 T |
|
2 -16.1966048 -0.207695E-07 0.559E-03 4.93 5.2 T |
|
3 -16.1966048 -0.612392E-09 0.508E-04 4.93 56.8 T |
|
4 -16.1966048 -0.514106E-09 0.150E-04 4.93 192.2 T |
|
|
|
*** convergence criteria satisfied after 4 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6416541 -17.4603 |
|
... ... ... ... |
|
9 2.0000 -0.4763535 -12.9622 |
|
10 2.0000 -0.4763484 -12.9621 |
|
11 2.0000 -0.4747520 -12.9187 |
|
12 2.0000 -0.4214048 -11.4670 |
|
13 2.0000 -0.4213893 -11.4666 |
|
14 2.0000 -0.4025242 -10.9532 |
|
15 2.0000 -0.4025215 -10.9532 (HOMO) |
|
16 -0.2212009 -6.0192 (LUMO) |
|
17 -0.2211879 -6.0188 |
|
18 -0.0899223 -2.4469 |
|
19 0.1181313 3.2145 |
|
20 0.1377925 3.7495 |
|
... ... ... |
|
30 0.6741822 18.3454 |
|
------------------------------------------------------------- |
|
HL-Gap 0.1813206 Eh 4.9340 eV |
|
Fermi-level -0.3118612 Eh -8.4862 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.033 sec |
|
SCC setup ... 0 min, 0.000 sec ( 0.483%) |
|
Dispersion ... 0 min, 0.000 sec ( 0.248%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.090%) |
|
integral evaluation ... 0 min, 0.002 sec ( 5.454%) |
|
iterations ... 0 min, 0.027 sec ( 80.057%) |
|
molecular gradient ... 0 min, 0.004 sec ( 13.098%) |
|
printout ... 0 min, 0.000 sec ( 0.532%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -15.879640611397 Eh :: |
|
:: gradient norm 0.000229130871 Eh/a0 :: |
|
:: HOMO-LUMO gap 4.933984539935 eV :: |
|
::.................................................:: |
|
:: SCC energy -16.196604837071 Eh :: |
|
:: -> isotropic ES 0.000792285296 Eh :: |
|
:: -> anisotropic ES 0.002517056106 Eh :: |
|
:: -> anisotropic XC 0.012386338819 Eh :: |
|
:: -> dispersion -0.008019545150 Eh :: |
|
:: repulsion energy 0.316957441898 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -15.879640611397 Eh | |
|
| GRADIENT NORM 0.000229130871 Eh/α | |
|
| HOMO-LUMO GAP 4.933984539935 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/06/26 at 09:13:01.331 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.047 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.026 sec |
|
* ratio c/w: 0.549 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.033 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.012 sec |
|
* ratio c/w: 0.371 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -15.879640611400 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... 12 |
|
Number of internal coordinates .... 54 |
|
Current Energy .... -15.879640611 Eh |
|
Current gradient norm .... 0.000229131 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 .... 0.999999659 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.000000069 0.025858500 0.026024548 0.026026832 0.026034093 |
|
Length of the computed step .... 0.000825581 |
|
The final length of the internal step .... 0.000825581 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0001123473 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0001364097 RMS(Int)= 0.0001123433 |
|
Iter 1: RMS(Cart)= 0.0000000115 RMS(Int)= 0.0000000096 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0000047066 0.0000050000 YES |
|
RMS gradient 0.0000197543 0.0001000000 YES |
|
MAX gradient 0.0000576598 0.0003000000 YES |
|
RMS step 0.0001123473 0.0020000000 YES |
|
MAX step 0.0002850650 0.0040000000 YES |
|
........................................................ |
|
Max(Bonds) 0.0001 Max(Angles) 0.00 |
|
Max(Dihed) 0.02 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
***********************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) 1.3846 0.000030 -0.0000 1.3846 |
|
2. B(C 2,C 1) 1.3846 -0.000006 -0.0000 1.3846 |
|
3. B(C 3,C 2) 1.3846 0.000022 -0.0000 1.3846 |
|
4. B(C 4,C 3) 1.3846 0.000009 -0.0000 1.3846 |
|
5. B(C 5,C 4) 1.3846 0.000010 -0.0000 1.3846 |
|
6. B(C 5,C 0) 1.3846 -0.000003 -0.0000 1.3846 |
|
7. B(H 6,C 0) 1.0804 -0.000055 0.0001 1.0805 |
|
8. B(H 7,C 1) 1.0804 -0.000056 0.0001 1.0805 |
|
9. B(H 8,C 2) 1.0804 -0.000052 0.0001 1.0805 |
|
10. B(H 9,C 3) 1.0804 -0.000058 0.0001 1.0805 |
|
11. B(H 10,C 4) 1.0804 -0.000054 0.0001 1.0805 |
|
12. B(H 11,C 5) 1.0804 -0.000052 0.0001 1.0805 |
|
13. A(C 1,C 0,C 5) 120.00 -0.000004 0.00 120.00 |
|
14. A(C 1,C 0,H 6) 120.00 -0.000008 0.00 120.00 |
|
15. A(C 5,C 0,H 6) 120.01 0.000011 -0.00 120.00 |
|
16. A(C 2,C 1,H 7) 120.01 0.000012 -0.00 120.00 |
|
17. A(C 0,C 1,C 2) 120.00 -0.000008 0.00 120.00 |
|
18. A(C 0,C 1,H 7) 120.00 -0.000004 0.00 120.00 |
|
19. A(C 3,C 2,H 8) 119.99 -0.000013 0.00 120.00 |
|
20. A(C 1,C 2,H 8) 120.00 -0.000002 0.00 120.00 |
|
21. A(C 1,C 2,C 3) 120.01 0.000015 -0.00 120.00 |
|
22. A(C 4,C 3,H 9) 120.00 0.000007 -0.00 120.00 |
|
23. A(C 2,C 3,H 9) 120.00 0.000006 -0.00 120.00 |
|
24. A(C 2,C 3,C 4) 120.00 -0.000013 0.00 120.00 |
|
25. A(C 3,C 4,H 10) 120.00 -0.000006 0.00 120.00 |
|
26. A(C 3,C 4,C 5) 120.00 0.000002 -0.00 120.00 |
|
27. A(C 5,C 4,H 10) 120.00 0.000004 -0.00 120.00 |
|
28. A(C 0,C 5,C 4) 120.00 0.000008 -0.00 120.00 |
|
29. A(C 4,C 5,H 11) 120.00 0.000001 -0.00 120.00 |
|
30. A(C 0,C 5,H 11) 120.00 -0.000009 0.00 120.00 |
|
31. D(H 7,C 1,C 0,C 5) -179.99 0.000003 -0.01 -179.99 |
|
32. D(H 7,C 1,C 0,H 6) 0.01 0.000003 -0.01 0.00 |
|
33. D(C 2,C 1,C 0,H 6) -180.00 0.000001 -0.00 -180.00 |
|
34. D(C 2,C 1,C 0,C 5) 0.01 0.000001 -0.00 0.00 |
|
35. D(H 8,C 2,C 1,C 0) 179.98 -0.000005 0.01 179.99 |
|
36. D(C 3,C 2,C 1,C 0) -0.01 -0.000003 0.01 -0.00 |
|
37. D(C 3,C 2,C 1,H 7) 179.98 -0.000005 0.01 179.99 |
|
38. D(H 8,C 2,C 1,H 7) -0.03 -0.000007 0.02 -0.01 |
|
39. D(H 9,C 3,C 2,H 8) 0.01 0.000004 -0.01 0.01 |
|
40. D(H 9,C 3,C 2,C 1) -179.99 0.000002 -0.00 -180.00 |
|
41. D(C 4,C 3,C 2,H 8) -179.99 0.000004 -0.01 -179.99 |
|
42. D(C 4,C 3,C 2,C 1) 0.01 0.000002 -0.00 0.00 |
|
43. D(H 10,C 4,C 3,C 2) -179.99 0.000003 -0.01 -179.99 |
|
44. D(C 5,C 4,C 3,H 9) -180.00 0.000001 -0.00 -180.00 |
|
45. D(C 5,C 4,C 3,C 2) 0.00 0.000001 -0.00 0.00 |
|
46. D(H 10,C 4,C 3,H 9) 0.01 0.000003 -0.01 0.01 |
|
47. D(H 11,C 5,C 4,H 10) -0.03 -0.000007 0.02 -0.01 |
|
48. D(C 0,C 5,C 4,H 10) 179.98 -0.000005 0.01 179.99 |
|
49. D(C 0,C 5,C 4,C 3) -0.01 -0.000003 0.01 -0.00 |
|
50. D(H 11,C 5,C 0,H 6) 0.02 0.000004 -0.01 0.01 |
|
51. D(H 11,C 5,C 0,C 1) -179.98 0.000004 -0.01 -179.99 |
|
52. D(H 11,C 5,C 4,C 3) 179.98 -0.000005 0.01 179.99 |
|
53. D(C 4,C 5,C 0,H 6) -179.99 0.000002 -0.00 -180.00 |
|
54. D(C 4,C 5,C 0,C 1) 0.01 0.000002 -0.00 0.00 |
|
---------------------------------------------------------------------------- |
|
******************************************************* |
|
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** |
|
*** (AFTER 3 CYCLES) *** |
|
******************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 1.372604 -0.220263 0.005470 |
|
C 0.502729 -1.297417 -0.008729 |
|
C -0.865058 -1.082608 -0.013747 |
|
C -1.363056 0.209299 -0.004464 |
|
C -0.493181 1.286414 0.009778 |
|
C 0.874634 1.071623 0.014697 |
|
H 2.439965 -0.387928 0.009359 |
|
H 0.891353 -2.305537 -0.015842 |
|
H -1.543894 -1.923121 -0.024963 |
|
H -2.430428 0.376871 -0.008335 |
|
H -0.881765 2.294553 0.017113 |
|
H 1.553446 1.912154 0.025671 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 2.593846 -0.416236 0.010338 |
|
1 C 6.0000 0 12.011 0.950021 -2.451763 -0.016495 |
|
2 C 6.0000 0 12.011 -1.634724 -2.045833 -0.025978 |
|
3 C 6.0000 0 12.011 -2.575803 0.395518 -0.008436 |
|
4 C 6.0000 0 12.011 -0.931978 2.430971 0.018478 |
|
5 C 6.0000 0 12.011 1.652819 2.025074 0.027773 |
|
6 H 1.0000 0 1.008 4.610866 -0.733078 0.017686 |
|
7 H 1.0000 0 1.008 1.684413 -4.356833 -0.029937 |
|
8 H 1.0000 0 1.008 -2.917537 -3.634172 -0.047173 |
|
9 H 1.0000 0 1.008 -4.592843 0.712184 -0.015750 |
|
10 H 1.0000 0 1.008 -1.666294 4.336076 0.032339 |
|
11 H 1.0000 0 1.008 2.935588 3.613447 0.048512 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| 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 2022/06/26 at 09:13:01.384 |
|
|
|
------------------------------------------------- |
|
| 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 : 12 |
|
number of electrons : 30 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.26850588191834 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-6 |
|
2 1 H 7-12 |
|
|
|
------------------------------------------------- |
|
| 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 30 : |
|
: # atomic orbitals 30 : |
|
: # shells 18 : |
|
: # electrons 30 : |
|
: 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 -16.1965611 -0.161966E+02 0.876E-04 4.93 0.0 T |
|
2 -16.1965611 -0.258140E-09 0.515E-04 4.93 56.0 T |
|
3 -16.1965611 0.267484E-10 0.814E-05 4.93 354.6 T |
|
|
|
*** convergence criteria satisfied after 3 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6416606 -17.4605 |
|
... ... ... ... |
|
9 2.0000 -0.4763530 -12.9622 |
|
10 2.0000 -0.4763503 -12.9622 |
|
11 2.0000 -0.4747601 -12.9189 |
|
12 2.0000 -0.4214018 -11.4669 |
|
13 2.0000 -0.4213924 -11.4667 |
|
14 2.0000 -0.4025298 -10.9534 |
|
15 2.0000 -0.4025275 -10.9533 (HOMO) |
|
16 -0.2211971 -6.0191 (LUMO) |
|
17 -0.2211902 -6.0189 |
|
18 -0.0899154 -2.4467 |
|
19 0.1180093 3.2112 |
|
20 0.1377152 3.7474 |
|
... ... ... |
|
30 0.6741465 18.3445 |
|
------------------------------------------------------------- |
|
HL-Gap 0.1813304 Eh 4.9343 eV |
|
Fermi-level -0.3118623 Eh -8.4862 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.027 sec |
|
SCC setup ... 0 min, 0.000 sec ( 0.523%) |
|
Dispersion ... 0 min, 0.000 sec ( 0.301%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.107%) |
|
integral evaluation ... 0 min, 0.002 sec ( 7.369%) |
|
iterations ... 0 min, 0.021 sec ( 74.824%) |
|
molecular gradient ... 0 min, 0.004 sec ( 16.188%) |
|
printout ... 0 min, 0.000 sec ( 0.641%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -15.879640652449 Eh :: |
|
:: gradient norm 0.000058531220 Eh/a0 :: |
|
:: HOMO-LUMO gap 4.934252272558 eV :: |
|
::.................................................:: |
|
:: SCC energy -16.196561052560 Eh :: |
|
:: -> isotropic ES 0.000791525912 Eh :: |
|
:: -> anisotropic ES 0.002517595461 Eh :: |
|
:: -> anisotropic XC 0.012388537747 Eh :: |
|
:: -> dispersion -0.008019556015 Eh :: |
|
:: repulsion energy 0.316913616164 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge 0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -15.879640652449 Eh | |
|
| GRADIENT NORM 0.000058531220 Eh/α | |
|
| HOMO-LUMO GAP 4.934252272558 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/06/26 at 09:13:01.425 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.041 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.024 sec |
|
* ratio c/w: 0.580 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.028 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.011 sec |
|
* ratio c/w: 0.383 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -15.879640652450 |
|
------------------------- -------------------- |
|
|
|
*** OPTIMIZATION RUN DONE *** |
|
|
|
Timings for individual modules: |
|
|
|
Sum of individual times ... 0.381 sec (= 0.006 min) |
|
Geometry relaxation ... 0.109 sec (= 0.002 min) 28.6 % |
|
XTB module ... 0.272 sec (= 0.005 min) 71.4 % |
|
****ORCA TERMINATED NORMALLY**** |
|
TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 579 msec
|
|
|