***************** * 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 GFN2-xTB method Please cite in your paper: C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652. ================================================================================ ================================================================================ 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> !XTB2 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 2022/07/22 at 18:50:12.704 ------------------------------------------------- | 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 : 15 number of electrons : 30 charge : 0 spin : 0.0 first test random number : 0.50985592449299 ID Z sym. atoms 1 6 C 1-5 2 1 H 6-15 ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 ................................................... : SETUP : :.................................................: : # basis functions 30 : : # atomic orbitals 30 : : # shells 20 : : # electrons 30 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -16.0054351 -0.160054E+02 0.262E+00 13.70 0.0 T 2 -16.0484055 -0.429703E-01 0.153E+00 13.20 1.0 T 3 -16.0487278 -0.322317E-03 0.804E-01 13.20 1.0 T 4 -16.0488365 -0.108768E-03 0.796E-02 13.19 1.0 T 5 -16.0488367 -0.199985E-06 0.579E-03 13.20 4.5 T 6 -16.0488369 -0.123847E-06 0.221E-03 13.20 11.7 T 7 -16.0488369 -0.538951E-08 0.667E-04 13.20 38.7 T 8 -16.0488369 -0.692037E-09 0.113E-04 13.20 229.0 T *** convergence criteria satisfied after 8 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6319470 -17.1962 ... ... ... ... 9 2.0000 -0.4821072 -13.1188 10 2.0000 -0.4407301 -11.9929 11 2.0000 -0.4380151 -11.9190 12 2.0000 -0.4362468 -11.8709 13 2.0000 -0.4361108 -11.8672 14 2.0000 -0.4212279 -11.4622 15 2.0000 -0.4144832 -11.2787 (HOMO) 16 0.0704311 1.9165 (LUMO) 17 0.0711944 1.9373 18 0.0912106 2.4820 19 0.1322572 3.5989 20 0.1341634 3.6508 ... ... ... 30 0.3520733 9.5804 ------------------------------------------------------------- HL-Gap 0.4849143 Eh 13.1952 eV Fermi-level -0.1720261 Eh -4.6811 eV SCC (total) 0 d, 0 h, 0 min, 0.015 sec SCC setup ... 0 min, 0.000 sec ( 1.045%) Dispersion ... 0 min, 0.000 sec ( 1.476%) classical contributions ... 0 min, 0.000 sec ( 0.266%) integral evaluation ... 0 min, 0.002 sec ( 12.707%) iterations ... 0 min, 0.008 sec ( 52.183%) molecular gradient ... 0 min, 0.005 sec ( 31.014%) printout ... 0 min, 0.000 sec ( 1.214%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -15.814313366037 Eh :: :: gradient norm 0.000497859982 Eh/a0 :: :: HOMO-LUMO gap 13.195188817416 eV :: ::.................................................:: :: SCC energy -16.048836878872 Eh :: :: -> isotropic ES 0.002342731977 Eh :: :: -> anisotropic ES 0.004244875878 Eh :: :: -> anisotropic XC 0.009717391897 Eh :: :: -> dispersion -0.008134804860 Eh :: :: repulsion energy 0.234513126374 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -15.814313366037 Eh | | GRADIENT NORM 0.000497859982 Eh/α | | HOMO-LUMO GAP 13.195188817416 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/22 at 18:50:12.735 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.031 sec * cpu-time: 0 d, 0 h, 0 min, 0.030 sec * ratio c/w: 0.980 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.016 sec * cpu-time: 0 d, 0 h, 0 min, 0.015 sec * ratio c/w: 0.962 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -15.814313366040 ------------------------- -------------------- ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES ---------------------------------------------------------------------------- Number of atoms ... 15 Central differences ... used Number of displacements ... 90 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 90) >> << Calculating on displaced geometry 2 (of 90) >> << Calculating on displaced geometry 3 (of 90) >> << Calculating on displaced geometry 4 (of 90) >> << Calculating on displaced geometry 5 (of 90) >> << Calculating on displaced geometry 6 (of 90) >> << Calculating on displaced geometry 7 (of 90) >> << Calculating on displaced geometry 8 (of 90) >> << Calculating on displaced geometry 9 (of 90) >> << Calculating on displaced geometry 10 (of 90) >> << Calculating on displaced geometry 11 (of 90) >> << Calculating on displaced geometry 12 (of 90) >> << Calculating on displaced geometry 13 (of 90) >> << Calculating on displaced geometry 14 (of 90) >> << Calculating on displaced geometry 15 (of 90) >> << Calculating on displaced geometry 16 (of 90) >> << Calculating on displaced geometry 17 (of 90) >> << Calculating on displaced geometry 18 (of 90) >> << Calculating on displaced geometry 19 (of 90) >> << Calculating on displaced geometry 20 (of 90) >> << Calculating on displaced geometry 21 (of 90) >> << Calculating on displaced geometry 22 (of 90) >> << Calculating on displaced geometry 23 (of 90) >> << Calculating on displaced geometry 24 (of 90) >> << Calculating on displaced geometry 25 (of 90) >> << Calculating on displaced geometry 26 (of 90) >> << Calculating on displaced geometry 27 (of 90) >> << Calculating on displaced geometry 28 (of 90) >> << Calculating on displaced geometry 29 (of 90) >> << Calculating on displaced geometry 30 (of 90) >> << Calculating on displaced geometry 31 (of 90) >> << Calculating on displaced geometry 32 (of 90) >> << Calculating on displaced geometry 33 (of 90) >> << Calculating on displaced geometry 34 (of 90) >> << Calculating on displaced geometry 35 (of 90) >> << Calculating on displaced geometry 36 (of 90) >> << Calculating on displaced geometry 37 (of 90) >> << Calculating on displaced geometry 38 (of 90) >> << Calculating on displaced geometry 39 (of 90) >> << Calculating on displaced geometry 40 (of 90) >> << Calculating on displaced geometry 41 (of 90) >> << Calculating on displaced geometry 42 (of 90) >> << Calculating on displaced geometry 43 (of 90) >> << Calculating on displaced geometry 44 (of 90) >> << Calculating on displaced geometry 45 (of 90) >> << Calculating on displaced geometry 46 (of 90) >> << Calculating on displaced geometry 47 (of 90) >> << Calculating on displaced geometry 48 (of 90) >> << Calculating on displaced geometry 49 (of 90) >> << Calculating on displaced geometry 50 (of 90) >> << Calculating on displaced geometry 51 (of 90) >> << Calculating on displaced geometry 52 (of 90) >> << Calculating on displaced geometry 53 (of 90) >> << Calculating on displaced geometry 54 (of 90) >> << Calculating on displaced geometry 55 (of 90) >> << Calculating on displaced geometry 56 (of 90) >> << Calculating on displaced geometry 57 (of 90) >> << Calculating on displaced geometry 58 (of 90) >> << Calculating on displaced geometry 59 (of 90) >> << Calculating on displaced geometry 60 (of 90) >> << Calculating on displaced geometry 61 (of 90) >> << Calculating on displaced geometry 62 (of 90) >> << Calculating on displaced geometry 63 (of 90) >> << Calculating on displaced geometry 64 (of 90) >> << Calculating on displaced geometry 65 (of 90) >> << Calculating on displaced geometry 66 (of 90) >> << Calculating on displaced geometry 67 (of 90) >> << Calculating on displaced geometry 68 (of 90) >> << Calculating on displaced geometry 69 (of 90) >> << Calculating on displaced geometry 70 (of 90) >> << Calculating on displaced geometry 71 (of 90) >> << Calculating on displaced geometry 72 (of 90) >> << Calculating on displaced geometry 73 (of 90) >> << Calculating on displaced geometry 74 (of 90) >> << Calculating on displaced geometry 75 (of 90) >> << Calculating on displaced geometry 76 (of 90) >> << Calculating on displaced geometry 77 (of 90) >> << Calculating on displaced geometry 78 (of 90) >> << Calculating on displaced geometry 79 (of 90) >> << Calculating on displaced geometry 80 (of 90) >> << Calculating on displaced geometry 81 (of 90) >> << Calculating on displaced geometry 82 (of 90) >> << Calculating on displaced geometry 83 (of 90) >> << Calculating on displaced geometry 84 (of 90) >> << Calculating on displaced geometry 85 (of 90) >> << Calculating on displaced geometry 86 (of 90) >> << Calculating on displaced geometry 87 (of 90) >> << Calculating on displaced geometry 88 (of 90) >> << Calculating on displaced geometry 89 (of 90) >> << Calculating on displaced geometry 90 (of 90) >> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -13.35 cm**-1 ***imaginary mode*** 7: 252.24 cm**-1 8: 557.18 cm**-1 9: 613.24 cm**-1 10: 803.10 cm**-1 11: 840.54 cm**-1 12: 876.38 cm**-1 13: 954.58 cm**-1 14: 965.59 cm**-1 15: 980.31 cm**-1 16: 1000.25 cm**-1 17: 1030.24 cm**-1 18: 1101.22 cm**-1 19: 1125.95 cm**-1 20: 1163.25 cm**-1 21: 1191.48 cm**-1 22: 1205.00 cm**-1 23: 1219.58 cm**-1 24: 1239.15 cm**-1 25: 1296.43 cm**-1 26: 1307.22 cm**-1 27: 1323.33 cm**-1 28: 1324.02 cm**-1 29: 1324.99 cm**-1 30: 1483.49 cm**-1 31: 1487.62 cm**-1 32: 1497.58 cm**-1 33: 1498.38 cm**-1 34: 1516.09 cm**-1 35: 2971.92 cm**-1 36: 2972.55 cm**-1 37: 2984.88 cm**-1 38: 2986.62 cm**-1 39: 2999.16 cm**-1 40: 3000.31 cm**-1 41: 3005.88 cm**-1 42: 3008.88 cm**-1 43: 3009.44 cm**-1 44: 3012.88 cm**-1 ------------ NORMAL MODES ------------ These modes are the cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 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0.202288 -0.198639 -0.039065 42 -0.082991 0.157715 -0.162811 -0.057246 0.086729 0.031241 43 -0.238128 0.356370 -0.380617 -0.216148 0.197961 0.024972 44 -0.032135 0.052455 -0.050529 -0.026856 0.026267 -0.308536 36 37 38 39 40 41 0 -0.012110 0.001792 0.005379 0.032003 -0.007898 -0.039643 1 0.002177 -0.000641 -0.001817 -0.002375 -0.000485 0.004070 2 0.050476 -0.019260 -0.054117 0.008479 0.002661 0.028913 3 0.001842 0.004484 0.000995 -0.006305 0.007130 -0.001864 4 0.004486 0.001406 0.000636 0.022502 -0.029393 -0.005751 5 -0.031688 -0.050923 -0.010275 0.014198 0.011700 0.029834 6 0.001091 0.002380 0.004327 -0.001656 0.033804 0.002560 7 0.000277 0.004369 -0.004762 -0.004830 0.020392 -0.004208 8 0.002678 -0.019131 0.050503 0.032802 0.004690 0.039631 9 0.003443 0.003495 0.001970 -0.010210 -0.027873 0.002135 10 0.000730 0.005484 0.000404 0.011512 0.023155 0.004008 11 0.023296 0.052762 0.014547 0.023050 -0.012137 0.034542 12 -0.001484 -0.001002 0.000964 -0.011672 -0.007935 0.008707 13 -0.010477 0.002510 -0.003739 -0.027327 -0.016987 0.026159 14 -0.049411 0.034610 -0.040612 0.009677 -0.006270 0.028988 15 0.189894 -0.038526 -0.114943 -0.393122 0.099398 0.526362 16 -0.015920 0.002132 0.009815 0.034587 -0.009133 -0.045397 17 -0.059327 0.008192 0.026156 0.188605 -0.045406 -0.234403 18 -0.050047 0.015816 0.045916 -0.003452 -0.003015 -0.028733 19 -0.010334 0.002490 0.012859 -0.006854 0.000558 -0.000185 20 -0.594135 0.224962 0.629208 -0.288668 0.014308 -0.107592 21 0.024725 0.026649 0.006882 0.043922 -0.070006 -0.026605 22 -0.119632 -0.125925 -0.033103 -0.228019 0.363754 0.132506 23 0.058581 0.054227 0.016261 0.158725 -0.234219 -0.072291 24 -0.047934 -0.079102 -0.018271 0.041734 -0.008430 0.039684 25 0.070967 0.107618 0.021212 -0.048919 0.000440 -0.058366 26 0.350308 0.565006 0.109325 -0.325275 0.091429 -0.281994 27 0.008733 -0.077259 0.168529 0.123584 -0.125001 0.132049 28 0.005712 -0.075979 0.156913 0.117174 -0.125618 0.124108 29 -0.015992 0.173255 -0.363962 -0.276285 0.335678 -0.287122 30 -0.017588 0.054792 -0.219832 -0.108037 -0.292808 -0.163906 31 -0.006716 0.026902 -0.098141 -0.048192 -0.124381 -0.072335 32 -0.019802 0.061407 -0.255320 -0.119894 -0.393272 -0.189839 33 0.047739 0.100992 0.028063 0.060694 0.017889 0.066607 34 -0.074853 -0.172862 -0.042921 -0.107662 -0.043976 -0.110668 35 -0.230000 -0.527009 -0.138177 -0.352441 -0.183840 -0.340160 36 -0.084759 -0.145599 -0.048173 0.060318 0.329432 -0.091392 37 0.062801 0.109360 0.035077 -0.042445 -0.236549 0.067284 38 -0.070766 -0.118349 -0.039561 0.076653 0.332878 -0.073572 39 0.068482 -0.025151 0.033418 0.128501 0.085670 -0.139139 40 0.170996 -0.060592 0.084109 0.329266 0.220505 -0.352846 41 0.063827 -0.015184 0.024504 0.183908 0.116802 -0.179467 42 -0.053242 0.034533 -0.044055 0.020125 -0.000114 0.019957 43 -0.049565 0.030423 -0.035261 0.007244 -0.006062 0.026611 44 0.572702 -0.403358 0.467649 -0.296363 -0.042031 -0.162813 42 43 44 0 -0.030394 0.029582 0.018094 1 0.001281 -0.002838 -0.001559 2 0.003462 0.004238 -0.001500 3 0.003379 0.009777 0.006349 4 -0.018795 -0.041518 -0.027511 5 0.005176 0.016541 0.003390 6 -0.024457 0.008525 -0.032456 7 -0.015714 0.001203 -0.019579 8 0.000413 0.019508 -0.003326 9 0.005643 0.028741 -0.027148 10 -0.006768 -0.022427 0.022632 11 -0.001655 0.018171 -0.006366 12 -0.018662 0.001152 0.007792 13 -0.044016 0.000912 0.019442 14 -0.006382 0.007605 0.000992 15 0.377639 -0.360812 -0.221865 16 -0.034692 0.030435 0.019298 17 -0.176182 0.172082 0.103937 18 -0.005276 -0.001966 0.002609 19 0.003757 -0.005265 -0.002247 20 0.133598 -0.220433 -0.082719 21 -0.045092 -0.097607 -0.061496 22 0.225313 0.511068 0.318029 23 -0.148304 -0.331112 -0.211030 24 -0.009914 -0.013444 -0.019639 25 0.006493 0.002139 0.017027 26 0.088189 0.133111 0.167959 27 0.104754 0.036843 0.121548 28 0.105137 0.031890 0.124102 29 -0.274829 -0.065141 -0.328632 30 0.198604 -0.135396 0.273055 31 0.082873 -0.059817 0.114162 32 0.269836 -0.168246 0.368951 33 -0.012697 -0.007446 0.027638 34 0.024378 0.028115 -0.061088 35 0.084756 0.132597 -0.233769 36 -0.064687 -0.347009 0.302826 37 0.044034 0.248947 -0.216428 38 -0.066458 -0.349307 0.311583 39 0.214416 -0.007581 -0.092336 40 0.549350 -0.024387 -0.235296 41 0.297417 -0.008768 -0.128759 42 0.010692 0.007649 -0.006218 43 -0.005572 0.007430 0.000773 44 -0.220092 -0.081964 0.113637 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 7: 252.24 0.000158 0.80 0.000196 ( 0.006793 -0.012199 0.000883) 8: 557.18 0.003325 16.80 0.001862 (-0.006401 -0.003125 -0.042564) 9: 613.24 0.000202 1.02 0.000103 (-0.003489 -0.005541 0.007726) 10: 803.10 0.002576 13.02 0.001001 (-0.006638 0.004376 -0.030622) 11: 840.54 0.000385 1.95 0.000143 ( 0.003428 0.006004 0.009753) 12: 876.38 0.000735 3.71 0.000262 (-0.002562 -0.004049 -0.015448) 13: 954.58 0.000115 0.58 0.000038 (-0.003609 -0.001996 0.004551) 14: 965.59 0.000130 0.66 0.000042 ( 0.004167 0.004871 -0.000943) 15: 980.31 0.000729 3.68 0.000232 ( 0.009998 0.009993 -0.005676) 16: 1000.25 0.001032 5.21 0.000322 ( 0.004459 0.015939 0.006922) 17: 1030.24 0.000102 0.52 0.000031 ( 0.004598 0.002103 0.002338) 18: 1101.22 0.000134 0.68 0.000038 ( 0.000215 -0.005072 -0.003513) 19: 1125.95 0.001138 5.75 0.000315 ( 0.002735 -0.006389 -0.016346) 20: 1163.25 0.000160 0.81 0.000043 (-0.001528 0.006282 -0.001007) 21: 1191.48 0.000067 0.34 0.000018 (-0.001822 -0.003210 -0.001983) 22: 1205.00 0.001280 6.47 0.000332 ( 0.005350 -0.004225 -0.016884) 23: 1219.58 0.000172 0.87 0.000044 ( 0.001333 0.003743 -0.005303) 24: 1239.15 0.000737 3.72 0.000186 (-0.004600 -0.006588 0.011002) 25: 1296.43 0.000959 4.84 0.000231 (-0.007658 -0.012866 -0.002561) 26: 1307.22 0.000561 2.84 0.000134 (-0.002810 0.001789 -0.011088) 27: 1323.33 0.000079 0.40 0.000019 (-0.001509 0.001715 -0.003663) 28: 1324.02 0.000103 0.52 0.000024 (-0.002056 0.003289 0.003027) 29: 1324.99 0.000328 1.66 0.000077 ( 0.005816 -0.004043 -0.005192) 30: 1483.49 0.000227 1.15 0.000048 ( 0.006418 0.001978 0.001630) 31: 1487.62 0.000999 5.05 0.000210 (-0.003783 -0.004743 0.013146) 32: 1497.58 0.000799 4.04 0.000166 (-0.000907 0.010301 0.007716) 33: 1498.38 0.000940 4.75 0.000196 ( 0.000107 -0.000655 -0.013980) 34: 1516.09 0.000239 1.21 0.000049 (-0.004273 -0.005461 -0.001041) 35: 2971.92 0.001692 8.55 0.000178 (-0.004728 0.011549 0.004682) 36: 2972.55 0.000302 1.52 0.000032 (-0.005163 -0.001834 -0.001281) 37: 2984.88 0.000825 4.17 0.000086 ( 0.007991 0.003960 0.002599) 38: 2986.62 0.003077 15.55 0.000322 ( 0.005703 -0.001857 -0.016899) 39: 2999.16 0.004760 24.05 0.000495 ( 0.005780 0.000320 0.021488) 40: 3000.31 0.002409 12.17 0.000251 (-0.004745 -0.015100 -0.000224) 41: 3005.88 0.034710 175.41 0.003603 (-0.008980 0.004079 0.059213) 42: 3008.88 0.014275 72.14 0.001481 (-0.029057 -0.025187 0.001377) 43: 3009.44 0.025500 128.86 0.002644 ( 0.029874 -0.023499 0.034634) 44: 3012.88 0.002171 10.97 0.000225 (-0.014390 -0.000813 -0.004143) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 7 The total number of vibrations considered is 38 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 70.13 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 252.24 E(vib) ... 0.30 freq. 557.18 E(vib) ... 0.12 freq. 613.24 E(vib) ... 0.10 freq. 803.10 E(vib) ... 0.05 freq. 840.54 E(vib) ... 0.04 freq. 876.38 E(vib) ... 0.04 freq. 954.58 E(vib) ... 0.03 freq. 965.59 E(vib) ... 0.03 freq. 980.31 E(vib) ... 0.02 freq. 1000.25 E(vib) ... 0.02 freq. 1030.24 E(vib) ... 0.02 freq. 1101.22 E(vib) ... 0.02 freq. 1125.95 E(vib) ... 0.01 freq. 1163.25 E(vib) ... 0.01 freq. 1191.48 E(vib) ... 0.01 freq. 1205.00 E(vib) ... 0.01 freq. 1219.58 E(vib) ... 0.01 freq. 1239.15 E(vib) ... 0.01 freq. 1296.43 E(vib) ... 0.01 freq. 1307.22 E(vib) ... 0.01 freq. 1323.33 E(vib) ... 0.01 freq. 1324.02 E(vib) ... 0.01 freq. 1324.99 E(vib) ... 0.01 freq. 1483.49 E(vib) ... 0.00 freq. 1487.62 E(vib) ... 0.00 freq. 1497.58 E(vib) ... 0.00 freq. 1498.38 E(vib) ... 0.00 freq. 1516.09 E(vib) ... 0.00 freq. 2971.92 E(vib) ... 0.00 freq. 2972.55 E(vib) ... 0.00 freq. 2984.88 E(vib) ... 0.00 freq. 2986.62 E(vib) ... 0.00 freq. 2999.16 E(vib) ... 0.00 freq. 3000.31 E(vib) ... 0.00 freq. 3005.88 E(vib) ... 0.00 freq. 3008.88 E(vib) ... 0.00 freq. 3009.44 E(vib) ... 0.00 freq. 3012.88 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -15.81431337 Eh Zero point energy ... 0.13926653 Eh 87.39 kcal/mol Thermal vibrational correction ... 0.00142864 Eh 0.90 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -15.67078566 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00426118 Eh 2.67 kcal/mol Non-thermal (ZPE) correction 0.13926653 Eh 87.39 kcal/mol ----------------------------------------------------------------------- Total correction 0.14352771 Eh 90.06 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -15.67078566 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -15.66984145 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.219384 0.219301 0.127017 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00200620 Eh 1.26 kcal/mol Rotational entropy ... 0.01191737 Eh 7.48 kcal/mol Translational entropy ... 0.01836882 Eh 11.53 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03229240 Eh 20.26 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12 : -------------------------------------------------------- | sn= 1 | S(rot)= 0.01191737 Eh 7.48 kcal/mol| | sn= 2 | S(rot)= 0.01126292 Eh 7.07 kcal/mol| | sn= 3 | S(rot)= 0.01088009 Eh 6.83 kcal/mol| | sn= 4 | S(rot)= 0.01060846 Eh 6.66 kcal/mol| | sn= 5 | S(rot)= 0.01039777 Eh 6.52 kcal/mol| | sn= 6 | S(rot)= 0.01022563 Eh 6.42 kcal/mol| | sn= 7 | S(rot)= 0.01008008 Eh 6.33 kcal/mol| | sn= 8 | S(rot)= 0.00995401 Eh 6.25 kcal/mol| | sn= 9 | S(rot)= 0.00984280 Eh 6.18 kcal/mol| | sn=10 | S(rot)= 0.00974332 Eh 6.11 kcal/mol| | sn=11 | S(rot)= 0.00965333 Eh 6.06 kcal/mol| | sn=12 | S(rot)= 0.00957117 Eh 6.01 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -15.66984145 Eh Total entropy correction ... -0.03229240 Eh -20.26 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -15.70213385 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.11217952 Eh 70.39 kcal/mol Timings for individual modules: Sum of individual times ... 162.968 sec (= 2.716 min) Numerical frequency calculation ... 162.871 sec (= 2.715 min) 99.9 % XTB module ... 0.097 sec (= 0.002 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 42 seconds 998 msec