***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ###### ,####, ## ## ## ,#' ## #' '# # #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# '#######' ## ## '#######' #' '# #####' # '####' ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship and core code : Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 5.0.2 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Marcus Kettner : VPT2 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : Initial AUTO-CI Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, nearIR, NL-DFT gradient (VV10), updates on ESD, ML-optimized integration grids S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 5.1.0 For citations please refer to: https://tddft.org/programs/libxc/ This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED Core in use : SkylakeX Copyright (c) 2011-2014, The OpenBLAS Project *************************************** The coordinates will be read from file: ../cmmd.xyz *************************************** Your calculation utilizes the semiempirical GFN-xTB method Please cite in your paper: S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 13, (2017), 1989. ================================================================================ ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Gradients needed for Numerical Frequencies ===> : Setting RunTyp to EnGrad WARNING: Found dipole moment calculation with XTB calculation ===> : Switching off dipole moment calculation WARNING: TRAH-SCF for XTB is not implemented! ===> : Turning TRAH off! ================================================================================ INPUT FILE ================================================================================ NAME = cmmd.in | 1> #CMMDE generated Orca input file | 2> !XTB1 Numfreq | 3> %pal | 4> nprocs 1 | 5> end | 6> | 7> *xyzfile 0 1 ../cmmd.xyz | 8> | 9> %freq | 10> scalfreq 1 | 11> Temp 298.15 | 12> Pressure 1.0 | 13> end | 14> | 15> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* ----------------------------------------------------------- | ===================== | | 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 2022/08/04 at 09:43:13.227 ------------------------------------------------- | 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 --gfn 1 --acc 1.000000 hostname : compute calculation namespace : cmmd coordinate file : cmmd_XTB.xyz number of atoms : 71 number of electrons : 200 charge : 0 spin : 0.0 first test random number : 0.60158050573190 ID Z sym. atoms 1 6 C 1-43 2 1 H 44-71 ------------------------------------------------- | G F N 1 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.7b00118 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.250000 2.000000 zeta-weighting 0.000000 * Dispersion: s8 2.400000 a1 0.630000 a2 5.000000 s9 0.000000 * Repulsion: kExp 1.500000 rExp 1.000000 * Coulomb: alpha 2.000000 third order atomic anisotropic false * Halogen bond correction: rad-scale 1.300000 damping 0.440000 ................................................... : SETUP : :.................................................: : # basis functions 228 : : # atomic orbitals 228 : : # shells 142 : : # electrons 200 : : # halogen bonds 0 : : max. iterations 250 : : Hamiltonian GFN1-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 0.2000000E-04 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -107.8847039 -0.107885E+03 0.104E+01 1.52 0.0 T 2 -107.9625255 -0.778216E-01 0.628E+00 1.49 1.0 T 3 -107.9286345 0.338911E-01 0.684E-01 1.54 1.0 T 4 -107.9667855 -0.381510E-01 0.207E-01 1.49 1.0 T 5 -107.9716052 -0.481967E-02 0.610E-02 1.49 1.0 T 6 -107.9721688 -0.563640E-03 0.109E-02 1.49 1.1 T 7 -107.9721891 -0.203189E-04 0.279E-03 1.49 4.3 T 8 -107.9721901 -0.975196E-06 0.986E-04 1.49 12.0 T 9 -107.9721901 -0.487483E-07 0.245E-04 1.49 48.5 T 10 -107.9721901 -0.387629E-08 0.109E-04 1.49 109.2 T 11 -107.9721901 -0.763720E-09 0.575E-05 1.49 206.3 T *** convergence criteria satisfied after 11 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6780191 -18.4498 ... ... ... ... 94 2.0000 -0.4299532 -11.6996 95 2.0000 -0.4242112 -11.5434 96 2.0000 -0.4217088 -11.4753 97 2.0000 -0.4141608 -11.2699 98 2.0000 -0.4065523 -11.0629 99 2.0000 -0.4025242 -10.9532 100 2.0000 -0.3741493 -10.1811 (HOMO) 101 -0.3193038 -8.6887 (LUMO) 102 -0.2855657 -7.7706 103 -0.2802989 -7.6273 104 -0.2694394 -7.3318 105 -0.2598322 -7.0704 ... ... ... 228 0.6943955 18.8955 ------------------------------------------------------------- HL-Gap 0.0548455 Eh 1.4924 eV Fermi-level -0.3467265 Eh -9.4349 eV SCC (total) 0 d, 0 h, 0 min, 0.235 sec SCC setup ... 0 min, 0.001 sec ( 0.366%) Dispersion ... 0 min, 0.002 sec ( 0.739%) classical contributions ... 0 min, 0.000 sec ( 0.147%) integral evaluation ... 0 min, 0.045 sec ( 18.969%) iterations ... 0 min, 0.073 sec ( 30.918%) molecular gradient ... 0 min, 0.113 sec ( 47.933%) printout ... 0 min, 0.002 sec ( 0.914%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -106.196831730665 Eh :: :: gradient norm 0.015896196187 Eh/a0 :: :: HOMO-LUMO gap 1.492422010339 eV :: ::.................................................:: :: SCC energy -107.972190143337 Eh :: :: -> electrostatic 0.004053721879 Eh :: :: repulsion energy 1.841954650940 Eh :: :: dispersion energy -0.066596238268 Eh :: :: halogen bond corr. 0.000000000000 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -106.196831730665 Eh | | GRADIENT NORM 0.015896196187 Eh/α | | HOMO-LUMO GAP 1.492422010339 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/08/04 at 09:43:13.520 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.293 sec * cpu-time: 0 d, 0 h, 0 min, 0.284 sec * ratio c/w: 0.969 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.235 sec * cpu-time: 0 d, 0 h, 0 min, 0.234 sec * ratio c/w: 0.995 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -106.196831730670 ------------------------- -------------------- ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES ---------------------------------------------------------------------------- Number of atoms ... 71 Central differences ... used Number of displacements ... 426 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >cmmd.lastscf Integral program output ... >cmmd.lastint Gradient program output ... >cmmd.lastgrad Dipole moment program output ... >cmmd.lastmom AutoCI program output ... >cmmd.lastautoci << Calculating on displaced geometry 1 (of 426) >> << Calculating on displaced geometry 2 (of 426) >> << Calculating on displaced geometry 3 (of 426) >> << Calculating on displaced geometry 4 (of 426) >> << Calculating on displaced geometry 5 (of 426) >> << Calculating on displaced geometry 6 (of 426) >> << Calculating on displaced geometry 7 (of 426) >> << Calculating on displaced geometry 8 (of 426) >> << Calculating on displaced geometry 9 (of 426) >> << Calculating on displaced geometry 10 (of 426) >> << Calculating on displaced geometry 11 (of 426) >> << Calculating on displaced geometry 12 (of 426) >> << Calculating on displaced geometry 13 (of 426) >> << Calculating on displaced geometry 14 (of 426) >> << Calculating on displaced geometry 15 (of 426) >> << Calculating on displaced geometry 16 (of 426) >> << Calculating on displaced geometry 17 (of 426) >> << Calculating on displaced geometry 18 (of 426) >> << Calculating on displaced geometry 19 (of 426) >> << Calculating on displaced geometry 20 (of 426) >> << Calculating on displaced geometry 21 (of 426) >> << Calculating on displaced geometry 22 (of 426) >> << Calculating on displaced geometry 23 (of 426) >> << Calculating on displaced geometry 24 (of 426) >> << Calculating on displaced geometry 25 (of 426) >> << Calculating on displaced geometry 26 (of 426) >> << Calculating on displaced geometry 27 (of 426) >> << Calculating on displaced geometry 28 (of 426) >> << Calculating on displaced geometry 29 (of 426) >> << Calculating on displaced geometry 30 (of 426) >> << Calculating on displaced geometry 31 (of 426) >> << Calculating on displaced geometry 32 (of 426) >> << Calculating on displaced geometry 33 (of 426) >> << Calculating on displaced geometry 34 (of 426) >> << Calculating on displaced geometry 35 (of 426) >> << Calculating on displaced geometry 36 (of 426) >> << Calculating on displaced geometry 37 (of 426) >> << Calculating on displaced geometry 38 (of 426) >> << Calculating on displaced geometry 39 (of 426) >> << Calculating on displaced geometry 40 (of 426) >> << Calculating on displaced geometry 41 (of 426) >> << Calculating on displaced geometry 42 (of 426) >> << Calculating on displaced geometry 43 (of 426) >> << Calculating on displaced geometry 44 (of 426) >> << Calculating on displaced geometry 45 (of 426) >> << Calculating on displaced geometry 46 (of 426) >> << Calculating on displaced geometry 47 (of 426) >> << Calculating on displaced geometry 48 (of 426) >> << Calculating on displaced geometry 49 (of 426) >> << Calculating on displaced geometry 50 (of 426) >> << Calculating on displaced geometry 51 (of 426) >> << Calculating on displaced geometry 52 (of 426) >> << Calculating on displaced geometry 53 (of 426) >> << Calculating on displaced geometry 54 (of 426) >> << Calculating on displaced geometry 55 (of 426) >> << Calculating on displaced geometry 56 (of 426) >> << Calculating on displaced geometry 57 (of 426) >> << Calculating on displaced geometry 58 (of 426) >> << Calculating on displaced geometry 59 (of 426) >> << Calculating on displaced geometry 60 (of 426) >> << Calculating on displaced geometry 61 (of 426) >> << Calculating on displaced geometry 62 (of 426) >> << Calculating on displaced geometry 63 (of 426) >> << Calculating on displaced geometry 64 (of 426) >> << Calculating on displaced geometry 65 (of 426) >> << Calculating on displaced geometry 66 (of 426) >> << Calculating on displaced geometry 67 (of 426) >> << Calculating on displaced geometry 68 (of 426) >> << Calculating on displaced geometry 69 (of 426) >> << Calculating on displaced geometry 70 (of 426) >> << Calculating on displaced geometry 71 (of 426) >> << Calculating on displaced geometry 72 (of 426) >> << Calculating on displaced geometry 73 (of 426) >> << Calculating on displaced geometry 74 (of 426) >> << Calculating on displaced geometry 75 (of 426) >> << Calculating on displaced geometry 76 (of 426) >> << Calculating on displaced geometry 77 (of 426) >> << Calculating on displaced geometry 78 (of 426) >>