----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 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, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:27:09.599 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node320 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111222 # atoms in fragment 1/2: 119 3 fragment masses (1/2) : 1049.95 16.02 CMA distance (Bohr) : 10.622 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | 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 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 344 : : # atomic orbitals 343 : : # shells 195 : : # electrons 372 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : 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 -208.7741459 -0.208774E+03 0.675E+00 1.39 0.0 T 2 -206.2363874 0.253776E+01 0.778E+00 0.03 1.0 T 3 -210.2527073 -0.401632E+01 0.250E+00 1.35 1.0 T 4 -209.6292452 0.623462E+00 0.286E+00 0.15 1.0 T 5 -210.2145855 -0.585340E+00 0.227E+00 1.09 1.0 T 6 -210.2687009 -0.541154E-01 0.122E+00 1.10 1.0 T 7 -210.4164375 -0.147737E+00 0.857E-01 0.38 1.0 T 8 -210.4218017 -0.536425E-02 0.445E-01 0.36 1.0 T 9 -210.4279914 -0.618966E-02 0.357E-01 0.24 1.0 T 10 -210.4227659 0.522548E-02 0.391E-01 0.03 1.0 T 11 -210.4328621 -0.100962E-01 0.207E-01 0.16 1.0 T 12 -210.4346253 -0.176318E-02 0.128E-01 0.14 1.0 T 13 -210.4324006 0.222464E-02 0.159E-01 0.16 1.0 T 14 -210.4354133 -0.301270E-02 0.633E-02 0.11 1.0 T 15 -210.4358098 -0.396487E-03 0.396E-02 0.10 1.0 T 16 -210.4357776 0.322591E-04 0.308E-02 0.10 1.0 T 17 -210.4358978 -0.120262E-03 0.580E-03 0.10 1.6 T 18 -210.4358778 0.200566E-04 0.124E-02 0.09 1.0 T 19 -210.4358962 -0.184198E-04 0.107E-02 0.10 1.0 T 20 -210.4358973 -0.110358E-05 0.443E-03 0.10 2.0 T 21 -210.4359006 -0.331014E-05 0.136E-03 0.09 6.7 T 22 -210.4359006 0.447082E-07 0.165E-03 0.10 5.5 T 23 -210.4359007 -0.959307E-07 0.797E-04 0.10 11.4 T 24 -210.4359007 -0.674769E-07 0.300E-04 0.10 30.1 T *** convergence criteria satisfied after 24 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8413483 -22.8943 ... ... ... ... 181 2.0000 -0.3811154 -10.3707 182 2.0000 -0.3715156 -10.1095 183 2.0000 -0.3705244 -10.0825 184 2.0000 -0.3663060 -9.9677 185 2.0000 -0.3632647 -9.8849 186 0.9706 -0.3070770 -8.3560 187 0.8673 -0.3055396 -8.3142 (HOMO) 188 0.1412 -0.3020411 -8.2190 (LUMO) 189 0.0201 -0.3000639 -8.1652 190 0.0009 -0.2970955 -8.0844 191 -0.2737083 -7.4480 192 -0.2649325 -7.2092 ... ... ... 343 1.2807926 34.8521 ------------------------------------------------------------- HL-Gap 0.0034985 Eh 0.0952 eV Fermi-level -0.3195055 Eh -8.6942 eV transition dipole moment (au) for excitation: 186 187 X Y Z -0.2667 -0.7997 -0.0130 total (au/Debye): 0.843 2.143 dE (eV) : 0.042 oscillator strength : 0.10304E-02 SCC (total) 0 d, 0 h, 0 min, 0.689 sec SCC setup ... 0 min, 0.005 sec ( 0.684%) Dispersion ... 0 min, 0.010 sec ( 1.397%) classical contributions ... 0 min, 0.000 sec ( 0.052%) integral evaluation ... 0 min, 0.018 sec ( 2.589%) iterations ... 0 min, 0.490 sec ( 71.070%) molecular gradient ... 0 min, 0.081 sec ( 11.763%) printout ... 0 min, 0.086 sec ( 12.436%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -207.831654325546 Eh :: :: total w/o Gsasa/hb -207.780552166708 Eh :: :: gradient norm 0.085807612705 Eh/a0 :: :: HOMO-LUMO gap 0.095200135623 eV :: ::.................................................:: :: SCC energy -210.435900731884 Eh :: :: -> isotropic ES 0.345037540728 Eh :: :: -> anisotropic ES 0.013218466228 Eh :: :: -> anisotropic XC 0.078408345790 Eh :: :: -> dispersion -0.190382612808 Eh :: :: -> Gsolv -0.084710712096 Eh :: :: -> Gelec -0.033608553258 Eh :: :: -> Gsasa -0.055626038710 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.588979178916 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 366 : : ANC micro-cycles 20 : : degrees of freedom 360 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9964063378893131E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010035 0.010138 0.010208 0.010272 0.010312 0.010408 0.010441 0.010505 0.010579 0.010625 0.010805 Highest eigenvalues 2.107444 2.110065 2.137838 2.248484 2.249061 2.251040 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -210.4359007 -0.210436E+03 0.101E-04 0.10 0.0 T 2 -210.4359007 0.281215E-07 0.579E-04 0.10 15.6 T 3 -210.4359007 -0.177600E-07 0.279E-04 0.10 32.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.081 sec * total energy : -207.8316543 Eh change -0.2679030E-09 Eh gradient norm : 0.0858084 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3989173 α lambda -0.1878975E-01 maximum displ.: 0.1250306 α in ANC's #78, #80, #90, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -210.5441457 -0.210544E+03 0.351E-01 0.03 0.0 T 2 -210.4738916 0.702542E-01 0.797E-01 0.80 1.0 T 3 -210.5515336 -0.776420E-01 0.309E-01 0.26 1.0 T 4 -210.5562881 -0.475457E-02 0.207E-01 0.19 1.0 T 5 -210.5628055 -0.651734E-02 0.855E-02 0.11 1.0 T 6 -210.5616685 0.113696E-02 0.117E-01 0.07 1.0 T 7 -210.5624427 -0.774184E-03 0.915E-02 0.09 1.0 T 8 -210.5630331 -0.590426E-03 0.149E-02 0.09 1.0 T 9 -210.5630257 0.739484E-05 0.130E-02 0.10 1.0 T 10 -210.5630382 -0.124964E-04 0.961E-03 0.09 1.0 T 11 -210.5630192 0.190934E-04 0.144E-02 0.10 1.0 T 12 -210.5630389 -0.197115E-04 0.586E-03 0.09 1.5 T 13 -210.5630435 -0.466117E-05 0.176E-03 0.09 5.1 T 14 -210.5630438 -0.255190E-06 0.655E-04 0.09 13.8 T 15 -210.5630435 0.273770E-06 0.159E-03 0.09 5.7 T 16 -210.5630438 -0.282620E-06 0.708E-04 0.09 12.8 T SCC iter. ... 0 min, 0.324 sec gradient ... 0 min, 0.080 sec * total energy : -207.8445036 Eh change -0.1284929E-01 Eh gradient norm : 0.0296250 Eh/α predicted -0.1089497E-01 ( -15.21%) displ. norm : 0.4285340 α lambda -0.6075810E-02 maximum displ.: 0.1146889 α in ANC's #41, #78, #26, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -210.5782331 -0.210578E+03 0.547E-01 0.01 0.0 T 2 -210.4186123 0.159621E+00 0.135E+00 1.20 1.0 T 3 -210.5999590 -0.181347E+00 0.426E-01 0.45 1.0 T 4 -210.6128885 -0.129295E-01 0.329E-01 0.26 1.0 T 5 -210.6156467 -0.275818E-02 0.273E-01 0.22 1.0 T 6 -210.6201695 -0.452283E-02 0.197E-01 0.16 1.0 T 7 -210.5934043 0.267653E-01 0.504E-01 0.01 1.0 T 8 -210.6191133 -0.257090E-01 0.181E-01 0.05 1.0 T 9 -210.6242818 -0.516845E-02 0.789E-02 0.07 1.0 T 10 -210.6241103 0.171486E-03 0.106E-01 0.07 1.0 T 11 -210.6249303 -0.820036E-03 0.281E-02 0.10 1.0 T 12 -210.6247305 0.199804E-03 0.500E-02 0.10 1.0 T 13 -210.6249575 -0.227005E-03 0.328E-02 0.10 1.0 T 14 -210.6250273 -0.698053E-04 0.136E-02 0.09 1.0 T 15 -210.6250360 -0.872764E-05 0.792E-03 0.09 1.1 T 16 -210.6250405 -0.446974E-05 0.433E-03 0.09 2.1 T 17 -210.6250402 0.351199E-06 0.399E-03 0.09 2.3 T 18 -210.6250416 -0.149141E-05 0.366E-04 0.09 24.7 T 19 -210.6250416 0.602967E-07 0.843E-04 0.09 10.7 T 20 -210.6250416 -0.534747E-07 0.406E-04 0.09 22.3 T SCC iter. ... 0 min, 0.404 sec gradient ... 0 min, 0.080 sec * total energy : -207.8485316 Eh change -0.4027956E-02 Eh gradient norm : 0.0115728 Eh/α predicted -0.3599475E-02 ( -10.64%) displ. norm : 0.4312418 α lambda -0.2426141E-02 maximum displ.: 0.1409151 α in ANC's #26, #29, #41, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -210.6093066 -0.210609E+03 0.422E-01 0.02 0.0 T 2 -210.4968453 0.112461E+00 0.101E+00 1.01 1.0 T 3 -210.6206873 -0.123842E+00 0.364E-01 0.35 1.0 T 4 -210.6280406 -0.735333E-02 0.273E-01 0.24 1.0 T 5 -210.6316935 -0.365291E-02 0.230E-01 0.21 1.0 T 6 -210.6333575 -0.166395E-02 0.188E-01 0.16 1.0 T 7 -210.6328394 0.518108E-03 0.193E-01 0.04 1.0 T 8 -210.6379437 -0.510428E-02 0.884E-02 0.07 1.0 T 9 -210.6286500 0.929364E-02 0.336E-01 0.04 1.0 T 10 -210.6388895 -0.102395E-01 0.654E-02 0.08 1.0 T 11 -210.6391079 -0.218464E-03 0.351E-02 0.10 1.0 T 12 -210.6392373 -0.129322E-03 0.230E-02 0.09 1.0 T 13 -210.6393164 -0.791080E-04 0.768E-03 0.09 1.2 T 14 -210.6393238 -0.747354E-05 0.412E-03 0.09 2.2 T 15 -210.6393264 -0.258099E-05 0.100E-03 0.09 9.0 T 16 -210.6393263 0.123546E-06 0.997E-04 0.09 9.1 T 17 -210.6393265 -0.153225E-06 0.377E-04 0.09 24.0 T SCC iter. ... 0 min, 0.345 sec gradient ... 0 min, 0.081 sec * total energy : -207.8503377 Eh change -0.1806123E-02 Eh gradient norm : 0.0114908 Eh/α predicted -0.1438677E-02 ( -20.34%) displ. norm : 0.5236364 α lambda -0.1975337E-02 maximum displ.: 0.1845035 α in ANC's #26, #29, #41, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -210.5872674 -0.210587E+03 0.550E-01 0.01 0.0 T 2 -210.4126018 0.174666E+00 0.135E+00 1.16 1.0 T 3 -210.6082782 -0.195676E+00 0.446E-01 0.44 1.0 T 4 -210.6220835 -0.138053E-01 0.336E-01 0.26 1.0 T 5 -210.6257790 -0.369550E-02 0.279E-01 0.22 1.0 T 6 -210.6301717 -0.439277E-02 0.219E-01 0.16 1.0 T 7 -210.6349533 -0.478158E-02 0.161E-01 0.05 1.0 T 8 -210.6361791 -0.122578E-02 0.123E-01 0.06 1.0 T 9 -210.6102980 0.258811E-01 0.537E-01 0.02 1.0 T 10 -210.6250142 -0.147162E-01 0.334E-01 0.03 1.0 T 11 -210.6364010 -0.113868E-01 0.494E-02 0.09 1.0 T 12 -210.6365008 -0.997794E-04 0.439E-02 0.09 1.0 T 13 -210.6366620 -0.161231E-03 0.320E-02 0.09 1.0 T 14 -210.6367583 -0.962612E-04 0.227E-02 0.08 1.0 T 15 -210.6368075 -0.492328E-04 0.107E-02 0.08 1.0 T 16 -210.6368086 -0.110412E-05 0.774E-03 0.08 1.2 T 17 -210.6368106 -0.199250E-05 0.396E-03 0.08 2.3 T 18 -210.6368108 -0.167099E-06 0.141E-03 0.08 6.4 T 19 -210.6368108 0.109095E-07 0.706E-04 0.08 12.8 T 20 -210.6368108 -0.464804E-07 0.434E-04 0.08 20.9 T SCC iter. ... 0 min, 0.401 sec gradient ... 0 min, 0.081 sec * total energy : -207.8517121 Eh change -0.1374407E-02 Eh gradient norm : 0.0122018 Eh/α predicted -0.1258492E-02 ( -8.43%) displ. norm : 0.4942368 α lambda -0.1407039E-02 maximum displ.: 0.1694551 α in ANC's #26, #9, #29, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -210.6219874 -0.210622E+03 0.291E-01 0.03 0.0 T 2 -210.5608467 0.611407E-01 0.842E-01 0.65 1.0 T 3 -210.6189360 -0.580894E-01 0.302E-01 0.24 1.0 T 4 -210.6288469 -0.991084E-02 0.153E-01 0.14 1.0 T 5 -210.6325490 -0.370213E-02 0.623E-02 0.08 1.0 T 6 -210.6320697 0.479277E-03 0.709E-02 0.05 1.0 T 7 -210.6328836 -0.813904E-03 0.413E-02 0.07 1.0 T 8 -210.6326698 0.213838E-03 0.349E-02 0.07 1.0 T 9 -210.6328622 -0.192374E-03 0.185E-02 0.08 1.0 T 10 -210.6329120 -0.498085E-04 0.566E-03 0.07 1.6 T 11 -210.6329145 -0.250218E-05 0.224E-03 0.07 4.0 T 12 -210.6329148 -0.376845E-06 0.119E-03 0.07 7.6 T 13 -210.6329150 -0.167749E-06 0.620E-04 0.07 14.6 T 14 -210.6329151 -0.526043E-07 0.265E-04 0.07 34.1 T SCC iter. ... 0 min, 0.283 sec gradient ... 0 min, 0.081 sec * total energy : -207.8525323 Eh change -0.8202037E-03 Eh gradient norm : 0.0104451 Eh/α predicted -0.8753788E-03 ( 6.73%) displ. norm : 0.3386622 α lambda -0.7330175E-03 maximum displ.: 0.1299650 α in ANC's #9, #26, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -210.6234938 -0.210623E+03 0.220E-01 0.03 0.0 T 2 -210.5736101 0.498837E-01 0.770E-01 0.53 1.0 T 3 -210.6160288 -0.424187E-01 0.309E-01 0.23 1.0 T 4 -210.6279314 -0.119026E-01 0.115E-01 0.11 1.0 T 5 -210.6302079 -0.227651E-02 0.318E-02 0.07 1.0 T 6 -210.6300406 0.167223E-03 0.376E-02 0.06 1.0 T 7 -210.6301452 -0.104514E-03 0.281E-02 0.06 1.0 T 8 -210.6298885 0.256615E-03 0.477E-02 0.06 1.0 T 9 -210.6302386 -0.350040E-03 0.949E-03 0.07 1.0 T 10 -210.6302477 -0.908709E-05 0.432E-03 0.07 2.1 T 11 -210.6302470 0.700341E-06 0.248E-03 0.07 3.6 T 12 -210.6302478 -0.846401E-06 0.106E-03 0.07 8.5 T 13 -210.6302479 -0.610153E-07 0.395E-04 0.07 22.9 T 14 -210.6302479 -0.109640E-07 0.201E-04 0.07 45.0 T SCC iter. ... 0 min, 0.282 sec gradient ... 0 min, 0.080 sec * total energy : -207.8530375 Eh change -0.5051707E-03 Eh gradient norm : 0.0059869 Eh/α predicted -0.4085765E-03 ( -19.12%) displ. norm : 0.2839524 α lambda -0.4188305E-03 maximum displ.: 0.1356065 α in ANC's #9, #6, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -210.6306768 -0.210631E+03 0.120E-01 0.05 0.0 T 2 -210.6049144 0.257624E-01 0.598E-01 0.30 1.0 T 3 -210.6290248 -0.241105E-01 0.150E-01 0.11 1.0 T 4 -210.6310459 -0.202109E-02 0.788E-02 0.04 1.0 T 5 -210.6318936 -0.847663E-03 0.253E-02 0.07 1.0 T 6 -210.6319210 -0.273857E-04 0.178E-02 0.06 1.0 T 7 -210.6319202 0.721563E-06 0.130E-02 0.06 1.0 T 8 -210.6319318 -0.115794E-04 0.104E-02 0.07 1.0 T 9 -210.6319447 -0.128620E-04 0.125E-03 0.06 7.2 T 10 -210.6319448 -0.150906E-06 0.820E-04 0.06 11.0 T 11 -210.6319448 -0.339415E-08 0.499E-04 0.06 18.2 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.081 sec * total energy : -207.8533424 Eh change -0.3048961E-03 Eh gradient norm : 0.0042919 Eh/α predicted -0.2263169E-03 ( -25.77%) displ. norm : 0.2889879 α lambda -0.3022587E-03 maximum displ.: 0.1478591 α in ANC's #9, #6, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -210.6330302 -0.210633E+03 0.908E-02 0.05 0.0 T 2 -210.6128763 0.201539E-01 0.518E-01 0.22 1.0 T 3 -210.6328596 -0.199832E-01 0.883E-02 0.08 1.0 T 4 -210.6330618 -0.202274E-03 0.683E-02 0.05 1.0 T 5 -210.6333183 -0.256452E-03 0.505E-02 0.08 1.0 T 6 -210.6336612 -0.342947E-03 0.129E-02 0.06 1.0 T 7 -210.6336541 0.711786E-05 0.140E-02 0.06 1.0 T 8 -210.6336699 -0.158044E-04 0.751E-03 0.06 1.2 T 9 -210.6336757 -0.581246E-05 0.184E-03 0.06 4.9 T 10 -210.6336761 -0.335483E-06 0.623E-04 0.06 14.5 T 11 -210.6336760 0.120202E-06 0.102E-03 0.06 8.9 T 12 -210.6336761 -0.128837E-06 0.189E-04 0.06 47.8 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.080 sec * total energy : -207.8535669 Eh change -0.2245444E-03 Eh gradient norm : 0.0043578 Eh/α predicted -0.1637513E-03 ( -27.07%) displ. norm : 0.2972350 α lambda -0.2439599E-03 maximum displ.: 0.1555484 α in ANC's #9, #6, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -210.6340363 -0.210634E+03 0.680E-02 0.05 0.0 T 2 -210.6204052 0.136311E-01 0.410E-01 0.16 1.0 T 3 -210.6341764 -0.137712E-01 0.507E-02 0.06 1.0 T 4 -210.6342376 -0.611740E-04 0.306E-02 0.07 1.0 T 5 -210.6329064 0.133121E-02 0.100E-01 0.04 1.0 T 6 -210.6343230 -0.141660E-02 0.125E-02 0.06 1.0 T 7 -210.6343281 -0.509381E-05 0.898E-03 0.06 1.0 T 8 -210.6343326 -0.451734E-05 0.551E-03 0.06 1.6 T 9 -210.6343359 -0.324947E-05 0.972E-04 0.06 9.3 T 10 -210.6343359 -0.239193E-07 0.723E-04 0.06 12.5 T 11 -210.6343358 0.487539E-07 0.850E-04 0.06 10.7 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.081 sec * total energy : -207.8537554 Eh change -0.1884622E-03 Eh gradient norm : 0.0042975 Eh/α predicted -0.1327584E-03 ( -29.56%) displ. norm : 0.3338720 α lambda -0.2340852E-03 maximum displ.: 0.1745273 α in ANC's #9, #6, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -210.6339071 -0.210634E+03 0.627E-02 0.05 0.0 T 2 -210.6222600 0.116471E-01 0.370E-01 0.14 1.0 T 3 -210.6340108 -0.117508E-01 0.436E-02 0.06 1.0 T 4 -210.6339177 0.930828E-04 0.416E-02 0.07 1.0 T 5 -210.6324827 0.143494E-02 0.109E-01 0.03 1.0 T 6 -210.6341272 -0.164442E-02 0.109E-02 0.06 1.0 T 7 -210.6341297 -0.258261E-05 0.558E-03 0.06 1.6 T 8 -210.6341276 0.217623E-05 0.617E-03 0.06 1.5 T 9 -210.6341319 -0.431817E-05 0.132E-03 0.06 6.8 T 10 -210.6341319 -0.524574E-07 0.109E-03 0.06 8.3 T 11 -210.6341320 -0.857686E-07 0.598E-04 0.06 15.1 T 12 -210.6341321 -0.395863E-07 0.281E-04 0.06 32.2 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.080 sec * total energy : -207.8539370 Eh change -0.1816261E-03 Eh gradient norm : 0.0037982 Eh/α predicted -0.1300914E-03 ( -28.37%) displ. norm : 0.3610938 α lambda -0.2153174E-03 maximum displ.: 0.1870701 α in ANC's #9, #6, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -210.6333915 -0.210633E+03 0.549E-02 0.06 0.0 T 2 -210.6279758 0.541580E-02 0.248E-01 0.11 1.0 T 3 -210.6330410 -0.506520E-02 0.718E-02 0.05 1.0 T 4 -210.6331249 -0.839818E-04 0.495E-02 0.07 1.0 T 5 -210.6326879 0.437029E-03 0.780E-02 0.04 1.0 T 6 -210.6334718 -0.783929E-03 0.595E-03 0.06 1.5 T 7 -210.6334725 -0.633392E-06 0.362E-03 0.06 2.5 T 8 -210.6334728 -0.285115E-06 0.281E-03 0.06 3.2 T 9 -210.6334734 -0.603948E-06 0.144E-03 0.06 6.3 T 10 -210.6334735 -0.994028E-07 0.120E-03 0.06 7.5 T 11 -210.6334736 -0.162662E-06 0.216E-04 0.06 42.0 T 12 -210.6334736 0.704921E-08 0.292E-04 0.06 31.0 T SCC iter. ... 0 min, 0.243 sec gradient ... 0 min, 0.081 sec * total energy : -207.8541049 Eh change -0.1678971E-03 Eh gradient norm : 0.0038242 Eh/α predicted -0.1216994E-03 ( -27.52%) displ. norm : 0.3895942 α lambda -0.2038801E-03 maximum displ.: 0.1964948 α in ANC's #9, #6, #12, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -210.6330305 -0.210633E+03 0.531E-02 0.06 0.0 T 2 -210.6291148 0.391577E-02 0.210E-01 0.10 1.0 T 3 -210.6323486 -0.323383E-02 0.863E-02 0.04 1.0 T 4 -210.6327001 -0.351474E-03 0.542E-02 0.07 1.0 T 5 -210.6324436 0.256468E-03 0.694E-02 0.04 1.0 T 6 -210.6330801 -0.636523E-03 0.551E-03 0.06 1.6 T 7 -210.6330785 0.166528E-05 0.612E-03 0.06 1.5 T 8 -210.6330832 -0.471189E-05 0.103E-03 0.06 8.8 T 9 -210.6330831 0.770485E-07 0.100E-03 0.06 9.0 T 10 -210.6330829 0.188343E-06 0.159E-03 0.06 5.7 T 11 -210.6330832 -0.294857E-06 0.431E-04 0.06 21.0 T 12 -210.6330832 -0.189547E-07 0.180E-04 0.06 50.2 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.080 sec * total energy : -207.8542655 Eh change -0.1605783E-03 Eh gradient norm : 0.0041870 Eh/α predicted -0.1174143E-03 ( -26.88%) displ. norm : 0.4166496 α lambda -0.2045886E-03 maximum displ.: 0.2014944 α in ANC's #9, #6, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -210.6332312 -0.210633E+03 0.523E-02 0.06 0.0 T 2 -210.6319637 0.126749E-02 0.130E-01 0.08 1.0 T 3 -210.6307838 0.117992E-02 0.145E-01 0.03 1.0 T 4 -210.6328113 -0.202754E-02 0.609E-02 0.07 1.0 T 5 -210.6331490 -0.337692E-03 0.273E-02 0.05 1.0 T 6 -210.6332245 -0.755249E-04 0.128E-02 0.06 1.0 T 7 -210.6332475 -0.230401E-04 0.493E-03 0.06 1.8 T 8 -210.6332502 -0.260329E-05 0.197E-03 0.06 4.6 T 9 -210.6332504 -0.255989E-06 0.106E-03 0.06 8.5 T 10 -210.6332505 -0.805850E-07 0.537E-04 0.06 16.9 T 11 -210.6332505 -0.327134E-07 0.185E-04 0.06 49.0 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.081 sec * total energy : -207.8544254 Eh change -0.1599278E-03 Eh gradient norm : 0.0044520 Eh/α predicted -0.1200550E-03 ( -24.93%) displ. norm : 0.4100613 α lambda -0.1937507E-03 maximum displ.: 0.1940559 α in ANC's #6, #9, #10, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -210.6341717 -0.210634E+03 0.491E-02 0.06 0.0 T 2 -210.6339903 0.181377E-03 0.718E-02 0.07 1.0 T 3 -210.6323691 0.162124E-02 0.128E-01 0.04 1.0 T 4 -210.6334193 -0.105028E-02 0.783E-02 0.08 1.0 T 5 -210.6341208 -0.701451E-03 0.213E-02 0.06 1.0 T 6 -210.6341526 -0.317740E-04 0.134E-02 0.06 1.0 T 7 -210.6341799 -0.273273E-04 0.303E-03 0.06 3.0 T 8 -210.6341807 -0.830700E-06 0.150E-03 0.06 6.0 T 9 -210.6341806 0.147849E-06 0.139E-03 0.06 6.5 T 10 -210.6341807 -0.132833E-06 0.749E-04 0.06 12.1 T 11 -210.6341808 -0.670216E-07 0.242E-04 0.06 37.5 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.080 sec * total energy : -207.8545760 Eh change -0.1505509E-03 Eh gradient norm : 0.0041422 Eh/α predicted -0.1131693E-03 ( -24.83%) displ. norm : 0.4044435 α lambda -0.1794800E-03 maximum displ.: 0.1896325 α in ANC's #6, #9, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -210.6351555 -0.210635E+03 0.475E-02 0.06 0.0 T 2 -210.6351346 0.208071E-04 0.492E-02 0.06 1.0 T 3 -210.6351146 0.200615E-04 0.354E-02 0.06 1.0 T 4 -210.6348464 0.268214E-03 0.524E-02 0.05 1.0 T 5 -210.6350844 -0.238069E-03 0.250E-02 0.05 1.0 T 6 -210.6351163 -0.318875E-04 0.201E-02 0.06 1.0 T 7 -210.6351626 -0.462964E-04 0.273E-03 0.06 3.3 T 8 -210.6351632 -0.529219E-06 0.121E-03 0.06 7.5 T 9 -210.6351631 0.501802E-08 0.946E-04 0.06 9.6 T 10 -210.6351633 -0.113159E-06 0.393E-04 0.06 23.0 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.081 sec * total energy : -207.8547161 Eh change -0.1401295E-03 Eh gradient norm : 0.0036823 Eh/α predicted -0.1044251E-03 ( -25.48%) displ. norm : 0.4168757 α lambda -0.1640272E-03 maximum displ.: 0.1926151 α in ANC's #6, #9, #10, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -210.6356146 -0.210636E+03 0.486E-02 0.06 0.0 T 2 -210.6353964 0.218156E-03 0.548E-02 0.05 1.0 T 3 -210.6344676 0.928813E-03 0.915E-02 0.09 1.0 T 4 -210.6348020 -0.334413E-03 0.988E-02 0.05 1.0 T 5 -210.6354419 -0.639909E-03 0.437E-02 0.06 1.0 T 6 -210.6356295 -0.187599E-03 0.462E-03 0.06 2.0 T 7 -210.6356291 0.447467E-06 0.302E-03 0.06 3.0 T 8 -210.6356302 -0.108861E-05 0.109E-03 0.06 8.3 T 9 -210.6356300 0.215640E-06 0.139E-03 0.06 6.5 T 10 -210.6356300 -0.597247E-07 0.125E-03 0.06 7.3 T 11 -210.6356302 -0.190371E-06 0.201E-04 0.06 45.1 T 12 -210.6356302 0.226177E-08 0.220E-04 0.06 41.1 T SCC iter. ... 0 min, 0.241 sec gradient ... 0 min, 0.081 sec * total energy : -207.8548397 Eh change -0.1236350E-03 Eh gradient norm : 0.0035231 Eh/α predicted -0.9626806E-04 ( -22.14%) displ. norm : 0.3505989 α lambda -0.1260688E-03 maximum displ.: 0.1563219 α in ANC's #6, #10, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -210.6361800 -0.210636E+03 0.407E-02 0.06 0.0 T 2 -210.6359419 0.238082E-03 0.525E-02 0.05 1.0 T 3 -210.6360067 -0.647860E-04 0.407E-02 0.07 1.0 T 4 -210.6341801 0.182660E-02 0.132E-01 0.03 1.0 T 5 -210.6360250 -0.184493E-02 0.439E-02 0.07 1.0 T 6 -210.6361993 -0.174300E-03 0.330E-03 0.06 2.7 T 7 -210.6362000 -0.663112E-06 0.196E-03 0.06 4.6 T 8 -210.6362002 -0.207496E-06 0.853E-04 0.06 10.6 T 9 -210.6362002 0.298966E-07 0.861E-04 0.06 10.5 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.081 sec * total energy : -207.8549352 Eh change -0.9547123E-04 Eh gradient norm : 0.0031328 Eh/α predicted -0.7078724E-04 ( -25.85%) displ. norm : 0.3575719 α lambda -0.1088037E-03 maximum displ.: 0.1562957 α in ANC's #6, #10, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -210.6353191 -0.210635E+03 0.440E-02 0.06 0.0 T 2 -210.6334843 0.183480E-02 0.145E-01 0.07 1.0 T 3 -210.6346466 -0.116233E-02 0.768E-02 0.04 1.0 T 4 -210.6347776 -0.131007E-03 0.629E-02 0.08 1.0 T 5 -210.6350342 -0.256543E-03 0.562E-02 0.05 1.0 T 6 -210.6353627 -0.328562E-03 0.116E-02 0.06 1.0 T 7 -210.6353757 -0.129541E-04 0.374E-03 0.06 2.4 T 8 -210.6353768 -0.109225E-05 0.202E-03 0.06 4.5 T 9 -210.6353764 0.332057E-06 0.253E-03 0.06 3.6 T 10 -210.6353773 -0.848312E-06 0.411E-04 0.06 22.0 T 11 -210.6353773 -0.123293E-07 0.171E-04 0.06 52.9 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.081 sec * total energy : -207.8550146 Eh change -0.7939168E-04 Eh gradient norm : 0.0031021 Eh/α predicted -0.6136292E-04 ( -22.71%) displ. norm : 0.2781444 α lambda -0.8701090E-04 maximum displ.: 0.1187535 α in ANC's #10, #6, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -210.6365509 -0.210637E+03 0.374E-02 0.06 0.0 T 2 -210.6349610 0.158987E-02 0.135E-01 0.07 1.0 T 3 -210.6359157 -0.954636E-03 0.729E-02 0.04 1.0 T 4 -210.6362544 -0.338705E-03 0.493E-02 0.07 1.0 T 5 -210.6365540 -0.299649E-03 0.287E-02 0.06 1.0 T 6 -210.6366057 -0.516430E-04 0.490E-03 0.06 1.8 T 7 -210.6366062 -0.544298E-06 0.190E-03 0.06 4.8 T 8 -210.6366064 -0.245170E-06 0.795E-04 0.06 11.4 T 9 -210.6366065 -0.108220E-07 0.407E-04 0.06 22.3 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.081 sec * total energy : -207.8550709 Eh change -0.5628714E-04 Eh gradient norm : 0.0029887 Eh/α predicted -0.4687315E-04 ( -16.72%) displ. norm : 0.2947999 α lambda -0.6990630E-04 maximum displ.: 0.1252858 α in ANC's #6, #10, #9, ... * RMSD in coord.: 0.5085906 α energy gain -0.2341654E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9988191341504745E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010040 0.010140 0.010215 0.010304 0.010358 0.010459 0.010501 0.010519 0.010583 0.010743 0.010878 Highest eigenvalues 2.171167 2.172747 2.214842 2.339030 2.342321 2.346655 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -210.6340421 -0.210634E+03 0.484E-02 0.05 0.0 T 2 -210.6253794 0.866268E-02 0.304E-01 0.12 1.0 T 3 -210.6339273 -0.854792E-02 0.445E-02 0.05 1.0 T 4 -210.6337963 0.130973E-03 0.508E-02 0.07 1.0 T 5 -210.6339716 -0.175236E-03 0.468E-02 0.05 1.0 T 6 -210.6341744 -0.202818E-03 0.143E-02 0.06 1.0 T 7 -210.6341910 -0.166385E-04 0.623E-03 0.06 1.5 T 8 -210.6341953 -0.428064E-05 0.193E-03 0.06 4.7 T 9 -210.6341952 0.595478E-07 0.194E-03 0.06 4.7 T 10 -210.6341956 -0.396716E-06 0.845E-04 0.06 10.7 T 11 -210.6341957 -0.722140E-07 0.307E-04 0.06 29.5 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.081 sec * total energy : -207.8551143 Eh change -0.4340697E-04 Eh gradient norm : 0.0036575 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0378166 α lambda -0.4417147E-04 maximum displ.: 0.0154160 α in ANC's #14, #28, #56, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -210.6356351 -0.210636E+03 0.105E-02 0.06 0.0 T 2 -210.6349370 0.698145E-03 0.811E-02 0.07 1.0 T 3 -210.6356408 -0.703771E-03 0.539E-03 0.06 1.7 T 4 -210.6356380 0.278364E-05 0.780E-03 0.06 1.2 T 5 -210.6356346 0.339468E-05 0.672E-03 0.06 1.3 T 6 -210.6356412 -0.663848E-05 0.251E-03 0.06 3.6 T 7 -210.6356420 -0.810272E-06 0.526E-04 0.06 17.2 T 8 -210.6356420 0.493405E-07 0.830E-04 0.06 10.9 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.8551487 Eh change -0.3439807E-04 Eh gradient norm : 0.0015562 Eh/α predicted -0.2216293E-04 ( -35.57%) displ. norm : 0.1595201 α lambda -0.6899009E-04 maximum displ.: 0.0681433 α in ANC's #14, #28, #12, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -210.6381832 -0.210638E+03 0.255E-02 0.06 0.0 T 2 -210.6379458 0.237432E-03 0.593E-02 0.06 1.0 T 3 -210.6378063 0.139474E-03 0.568E-02 0.05 1.0 T 4 -210.6375425 0.263832E-03 0.645E-02 0.08 1.0 T 5 -210.6379521 -0.409642E-03 0.419E-02 0.06 1.0 T 6 -210.6381869 -0.234729E-03 0.440E-03 0.06 2.1 T 7 -210.6381888 -0.193709E-05 0.243E-03 0.06 3.7 T 8 -210.6381887 0.607810E-07 0.207E-03 0.06 4.4 T 9 -210.6381893 -0.526629E-06 0.560E-04 0.06 16.2 T 10 -210.6381893 -0.171445E-07 0.213E-04 0.06 42.5 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.081 sec * total energy : -207.8551993 Eh change -0.5058965E-04 Eh gradient norm : 0.0041911 Eh/α predicted -0.3488580E-04 ( -31.04%) displ. norm : 0.0843311 α lambda -0.4421555E-04 maximum displ.: 0.0357055 α in ANC's #14, #12, #56, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -210.6375715 -0.210638E+03 0.177E-02 0.06 0.0 T 2 -210.6363554 0.121604E-02 0.114E-01 0.07 1.0 T 3 -210.6375130 -0.115755E-02 0.232E-02 0.05 1.0 T 4 -210.6375321 -0.191504E-04 0.203E-02 0.06 1.0 T 5 -210.6375706 -0.384782E-04 0.147E-02 0.06 1.0 T 6 -210.6375842 -0.136237E-04 0.719E-03 0.06 1.3 T 7 -210.6375899 -0.563802E-05 0.236E-03 0.06 3.8 T 8 -210.6375906 -0.687722E-06 0.616E-04 0.06 14.7 T 9 -210.6375906 0.686646E-08 0.575E-04 0.06 15.7 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.080 sec * total energy : -207.8552344 Eh change -0.3515757E-04 Eh gradient norm : 0.0037150 Eh/α predicted -0.2226719E-04 ( -36.66%) displ. norm : 0.2832744 α lambda -0.1255325E-03 maximum displ.: 0.1168852 α in ANC's #14, #12, #56, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -210.6345034 -0.210635E+03 0.529E-02 0.06 0.0 T 2 -210.6301484 0.435500E-02 0.232E-01 0.08 1.0 T 3 -210.6325702 -0.242175E-02 0.120E-01 0.03 1.0 T 4 -210.6342976 -0.172740E-02 0.557E-02 0.07 1.0 T 5 -210.6341862 0.111344E-03 0.643E-02 0.06 1.0 T 6 -210.6346299 -0.443703E-03 0.202E-02 0.05 1.0 T 7 -210.6346679 -0.379752E-04 0.699E-03 0.06 1.3 T 8 -210.6346717 -0.375806E-05 0.410E-03 0.06 2.2 T 9 -210.6346735 -0.180817E-05 0.112E-03 0.06 8.1 T 10 -210.6346735 -0.143943E-07 0.108E-03 0.06 8.4 T 11 -210.6346736 -0.139965E-06 0.308E-04 0.06 29.4 T 12 -210.6346736 0.324550E-08 0.272E-04 0.06 33.3 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.081 sec * total energy : -207.8553236 Eh change -0.8920376E-04 Eh gradient norm : 0.0037754 Eh/α predicted -0.6780465E-04 ( -23.99%) displ. norm : 0.2730054 α lambda -0.9495126E-04 maximum displ.: 0.1088210 α in ANC's #14, #12, #56, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -210.6322839 -0.210632E+03 0.457E-02 0.06 0.0 T 2 -210.6307645 0.151940E-02 0.113E-01 0.04 1.0 T 3 -210.6321416 -0.137715E-02 0.495E-02 0.07 1.0 T 4 -210.6318890 0.252640E-03 0.716E-02 0.05 1.0 T 5 -210.6320990 -0.210019E-03 0.510E-02 0.06 1.0 T 6 -210.6323956 -0.296574E-03 0.129E-02 0.06 1.0 T 7 -210.6324076 -0.119900E-04 0.677E-03 0.06 1.3 T 8 -210.6324132 -0.561674E-05 0.119E-03 0.06 7.6 T 9 -210.6324132 0.418623E-08 0.987E-04 0.06 9.2 T 10 -210.6324132 0.166548E-08 0.936E-04 0.06 9.7 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.081 sec * total energy : -207.8553875 Eh change -0.6386204E-04 Eh gradient norm : 0.0063919 Eh/α predicted -0.5101719E-04 ( -20.11%) displ. norm : 0.2020317 α lambda -0.1169685E-03 maximum displ.: 0.0723165 α in ANC's #14, #12, #10, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -210.6323074 -0.210632E+03 0.379E-02 0.07 0.0 T 2 -210.6232583 0.904910E-02 0.255E-01 0.01 1.0 T 3 -210.6316509 -0.839263E-02 0.897E-02 0.07 1.0 T 4 -210.6323211 -0.670194E-03 0.279E-02 0.07 1.0 T 5 -210.6323146 0.650787E-05 0.309E-02 0.06 1.0 T 6 -210.6324141 -0.994649E-04 0.442E-03 0.06 2.0 T 7 -210.6324128 0.128292E-05 0.448E-03 0.06 2.0 T 8 -210.6324153 -0.254326E-05 0.684E-04 0.06 13.2 T 9 -210.6324153 -0.126532E-07 0.372E-04 0.06 24.3 T 10 -210.6324153 0.539838E-07 0.673E-04 0.06 13.5 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.080 sec * total energy : -207.8554816 Eh change -0.9409924E-04 Eh gradient norm : 0.0065083 Eh/α predicted -0.6087681E-04 ( -35.31%) displ. norm : 0.2965364 α lambda -0.2122704E-03 maximum displ.: 0.1107864 α in ANC's #12, #14, #9, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -210.6340289 -0.210634E+03 0.589E-02 0.07 0.0 T 2 -210.6072147 0.268141E-01 0.444E-01 0.04 1.0 T 3 -210.6329580 -0.257433E-01 0.114E-01 0.07 1.0 T 4 -210.6339532 -0.995211E-03 0.507E-02 0.08 1.0 T 5 -210.6340846 -0.131411E-03 0.433E-02 0.05 1.0 T 6 -210.6342606 -0.175976E-03 0.107E-02 0.06 1.0 T 7 -210.6342630 -0.233723E-05 0.848E-03 0.06 1.1 T 8 -210.6342713 -0.834447E-05 0.258E-03 0.06 3.5 T 9 -210.6342721 -0.756765E-06 0.745E-04 0.06 12.1 T 10 -210.6342720 0.140718E-07 0.685E-04 0.06 13.2 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.081 sec * total energy : -207.8556325 Eh change -0.1509552E-03 Eh gradient norm : 0.0050286 Eh/α predicted -0.1154702E-03 ( -23.51%) displ. norm : 0.4748694 α lambda -0.1825479E-03 maximum displ.: 0.1691006 α in ANC's #12, #14, #56, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -210.6310276 -0.210631E+03 0.757E-02 0.08 0.0 T 2 -210.6175922 0.134354E-01 0.304E-01 0.02 1.0 T 3 -210.6255746 -0.798240E-02 0.249E-01 0.10 1.0 T 4 -210.6309134 -0.533881E-02 0.631E-02 0.08 1.0 T 5 -210.6302238 0.689554E-03 0.932E-02 0.05 1.0 T 6 -210.6313484 -0.112455E-02 0.167E-02 0.06 1.0 T 7 -210.6313608 -0.124771E-04 0.101E-02 0.07 1.0 T 8 -210.6313701 -0.926050E-05 0.562E-03 0.06 1.6 T 9 -210.6313737 -0.358381E-05 0.109E-03 0.06 8.3 T 10 -210.6313737 0.903407E-08 0.811E-04 0.06 11.2 T 11 -210.6313734 0.246783E-06 0.155E-03 0.06 5.8 T 12 -210.6313737 -0.250718E-06 0.467E-04 0.06 19.4 T SCC iter. ... 0 min, 0.243 sec gradient ... 0 min, 0.080 sec * total energy : -207.8557495 Eh change -0.1169689E-03 Eh gradient norm : 0.0088328 Eh/α predicted -0.1118629E-03 ( -4.37%) displ. norm : 0.3118843 α lambda -0.2659403E-03 maximum displ.: 0.1130357 α in ANC's #12, #9, #56, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -210.6342545 -0.210634E+03 0.483E-02 0.07 0.0 T 2 -210.6261531 0.810146E-02 0.258E-01 0.01 1.0 T 3 -210.6337823 -0.762923E-02 0.748E-02 0.08 1.0 T 4 -210.6339206 -0.138252E-03 0.602E-02 0.08 1.0 T 5 -210.6341440 -0.223470E-03 0.404E-02 0.05 1.0 T 6 -210.6343118 -0.167755E-03 0.104E-02 0.07 1.0 T 7 -210.6343169 -0.506764E-05 0.786E-03 0.06 1.2 T 8 -210.6343238 -0.691175E-05 0.131E-03 0.06 6.9 T 9 -210.6343239 -0.150202E-06 0.696E-04 0.06 13.0 T 10 -210.6343238 0.890389E-07 0.109E-03 0.06 8.3 T 11 -210.6343239 -0.861696E-07 0.474E-04 0.06 19.1 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.080 sec * total energy : -207.8559258 Eh change -0.1762446E-03 Eh gradient norm : 0.0043297 Eh/α predicted -0.1459046E-03 ( -17.21%) displ. norm : 0.4712623 α lambda -0.1964167E-03 maximum displ.: 0.1664935 α in ANC's #12, #9, #56, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -210.6306552 -0.210631E+03 0.657E-02 0.07 0.0 T 2 -210.6287512 0.190406E-02 0.125E-01 0.04 1.0 T 3 -210.6296191 -0.867907E-03 0.991E-02 0.09 1.0 T 4 -210.6298035 -0.184450E-03 0.107E-01 0.05 1.0 T 5 -210.6307140 -0.910468E-03 0.389E-02 0.06 1.0 T 6 -210.6307739 -0.598880E-04 0.805E-03 0.07 1.1 T 7 -210.6307805 -0.662574E-05 0.366E-03 0.07 2.5 T 8 -210.6307813 -0.836011E-06 0.156E-03 0.07 5.8 T 9 -210.6307815 -0.195810E-06 0.741E-04 0.07 12.2 T 10 -210.6307815 0.239882E-07 0.878E-04 0.07 10.3 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.080 sec * total energy : -207.8560655 Eh change -0.1397409E-03 Eh gradient norm : 0.0072099 Eh/α predicted -0.1200202E-03 ( -14.11%) displ. norm : 0.3145388 α lambda -0.2701902E-03 maximum displ.: 0.1180636 α in ANC's #9, #56, #12, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -210.6331820 -0.210633E+03 0.504E-02 0.06 0.0 T 2 -210.6313056 0.187639E-02 0.158E-01 0.10 1.0 T 3 -210.6319258 -0.620226E-03 0.109E-01 0.05 1.0 T 4 -210.6329759 -0.105007E-02 0.508E-02 0.08 1.0 T 5 -210.6331349 -0.158976E-03 0.249E-02 0.06 1.0 T 6 -210.6331761 -0.412723E-04 0.147E-02 0.07 1.0 T 7 -210.6332044 -0.282785E-04 0.838E-03 0.06 1.1 T 8 -210.6332125 -0.804137E-05 0.173E-03 0.07 5.2 T 9 -210.6332122 0.258569E-06 0.233E-03 0.07 3.9 T 10 -210.6332128 -0.547651E-06 0.719E-04 0.07 12.6 T 11 -210.6332128 -0.540627E-07 0.131E-04 0.07 69.3 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.080 sec * total energy : -207.8562311 Eh change -0.1656110E-03 Eh gradient norm : 0.0049171 Eh/α predicted -0.1484690E-03 ( -10.35%) displ. norm : 0.3443975 α lambda -0.1301139E-03 maximum displ.: 0.1304161 α in ANC's #9, #12, #56, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -210.6315592 -0.210632E+03 0.470E-02 0.07 0.0 T 2 -210.6311834 0.375710E-03 0.653E-02 0.05 1.0 T 3 -210.6311097 0.737499E-04 0.577E-02 0.08 1.0 T 4 -210.6293759 0.173379E-02 0.142E-01 0.04 1.0 T 5 -210.6313661 -0.199015E-02 0.537E-02 0.07 1.0 T 6 -210.6315669 -0.200870E-03 0.120E-02 0.07 1.0 T 7 -210.6315826 -0.156473E-04 0.297E-03 0.07 3.0 T 8 -210.6315835 -0.899674E-06 0.116E-03 0.07 7.8 T 9 -210.6315835 0.132854E-07 0.784E-04 0.07 11.6 T 10 -210.6315834 0.100535E-06 0.114E-03 0.07 7.9 T 11 -210.6315835 -0.130456E-06 0.192E-04 0.07 47.2 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.080 sec * total energy : -207.8563077 Eh change -0.7663941E-04 Eh gradient norm : 0.0079842 Eh/α predicted -0.7277781E-04 ( -5.04%) displ. norm : 0.2117323 α lambda -0.1823588E-03 maximum displ.: 0.0835401 α in ANC's #9, #5, #14, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -210.6370322 -0.210637E+03 0.290E-02 0.07 0.0 T 2 -210.6368675 0.164689E-03 0.462E-02 0.06 1.0 T 3 -210.6365335 0.334004E-03 0.755E-02 0.08 1.0 T 4 -210.6369506 -0.417126E-03 0.293E-02 0.06 1.0 T 5 -210.6367784 0.172227E-03 0.411E-02 0.08 1.0 T 6 -210.6370389 -0.260498E-03 0.391E-03 0.07 2.3 T 7 -210.6370387 0.184570E-06 0.342E-03 0.07 2.6 T 8 -210.6370401 -0.136590E-05 0.945E-04 0.07 9.6 T 9 -210.6370401 -0.114131E-07 0.552E-04 0.07 16.4 T 10 -210.6370399 0.169376E-06 0.127E-03 0.07 7.1 T 11 -210.6370401 -0.192140E-06 0.283E-04 0.07 32.0 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.080 sec * total energy : -207.8564129 Eh change -0.1051411E-03 Eh gradient norm : 0.0043714 Eh/α predicted -0.9526886E-04 ( -9.39%) displ. norm : 0.3513101 α lambda -0.1363296E-03 maximum displ.: 0.1452877 α in ANC's #9, #56, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -210.6351616 -0.210635E+03 0.445E-02 0.07 0.0 T 2 -210.6339446 0.121699E-02 0.935E-02 0.04 1.0 T 3 -210.6340802 -0.135550E-03 0.103E-01 0.09 1.0 T 4 -210.6344416 -0.361438E-03 0.802E-02 0.08 1.0 T 5 -210.6347962 -0.354623E-03 0.541E-02 0.06 1.0 T 6 -210.6351879 -0.391620E-03 0.989E-03 0.07 1.0 T 7 -210.6351937 -0.587993E-05 0.506E-03 0.07 1.8 T 8 -210.6351972 -0.342766E-05 0.119E-03 0.07 7.6 T 9 -210.6351972 0.491937E-08 0.745E-04 0.07 12.2 T 10 -210.6351971 0.322217E-07 0.960E-04 0.07 9.4 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.080 sec * total energy : -207.8564900 Eh change -0.7707777E-04 Eh gradient norm : 0.0063780 Eh/α predicted -0.7658262E-04 ( -0.64%) displ. norm : 0.2653435 α lambda -0.1675975E-03 maximum displ.: 0.1062149 α in ANC's #9, #5, #56, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -210.6360052 -0.210636E+03 0.418E-02 0.07 0.0 T 2 -210.6325214 0.348372E-02 0.182E-01 0.03 1.0 T 3 -210.6351648 -0.264334E-02 0.892E-02 0.09 1.0 T 4 -210.6357102 -0.545376E-03 0.512E-02 0.07 1.0 T 5 -210.6357546 -0.444307E-04 0.473E-02 0.05 1.0 T 6 -210.6360113 -0.256761E-03 0.165E-02 0.06 1.0 T 7 -210.6360298 -0.184136E-04 0.103E-02 0.07 1.0 T 8 -210.6360442 -0.144303E-04 0.135E-03 0.07 6.7 T 9 -210.6360442 -0.525399E-07 0.549E-04 0.07 16.5 T 10 -210.6360442 0.120861E-07 0.451E-04 0.07 20.1 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.080 sec * total energy : -207.8565947 Eh change -0.1047526E-03 Eh gradient norm : 0.0077448 Eh/α predicted -0.8969946E-04 ( -14.37%) displ. norm : 0.2478640 α lambda -0.1836770E-03 maximum displ.: 0.0972833 α in ANC's #5, #14, #9, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -210.6376819 -0.210638E+03 0.426E-02 0.07 0.0 T 2 -210.6366524 0.102951E-02 0.134E-01 0.05 1.0 T 3 -210.6363895 0.262957E-03 0.110E-01 0.09 1.0 T 4 -210.6376550 -0.126549E-02 0.253E-02 0.06 1.0 T 5 -210.6374650 0.189977E-03 0.428E-02 0.07 1.0 T 6 -210.6376388 -0.173870E-03 0.210E-02 0.06 1.0 T 7 -210.6376616 -0.227722E-04 0.178E-02 0.07 1.0 T 8 -210.6377035 -0.418792E-04 0.155E-03 0.07 5.8 T 9 -210.6377036 -0.120656E-06 0.541E-04 0.07 16.7 T 10 -210.6377036 0.526580E-08 0.358E-04 0.07 25.3 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.080 sec * total energy : -207.8566980 Eh change -0.1032482E-03 Eh gradient norm : 0.0069956 Eh/α predicted -0.9748490E-04 ( -5.58%) displ. norm : 0.3981430 α lambda -0.1763777E-03 maximum displ.: 0.1664844 α in ANC's #5, #9, #56, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -210.6332955 -0.210633E+03 0.520E-02 0.06 0.0 T 2 -210.6319974 0.129810E-02 0.110E-01 0.09 1.0 T 3 -210.6325892 -0.591803E-03 0.999E-02 0.05 1.0 T 4 -210.6331896 -0.600413E-03 0.445E-02 0.06 1.0 T 5 -210.6331015 0.881276E-04 0.434E-02 0.06 1.0 T 6 -210.6332566 -0.155125E-03 0.191E-02 0.06 1.0 T 7 -210.6333042 -0.476366E-04 0.106E-02 0.07 1.0 T 8 -210.6333195 -0.152503E-04 0.275E-03 0.07 3.3 T 9 -210.6333202 -0.696184E-06 0.977E-04 0.07 9.3 T 10 -210.6333202 -0.365168E-07 0.446E-04 0.07 20.3 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.080 sec * total energy : -207.8567745 Eh change -0.7651711E-04 Eh gradient norm : 0.0069257 Eh/α predicted -0.1021748E-03 ( 33.53%) displ. norm : 0.1374889 α lambda -0.1180039E-03 maximum displ.: 0.0581313 α in ANC's #5, #14, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -210.6342989 -0.210634E+03 0.283E-02 0.06 0.0 T 2 -210.6306324 0.366649E-02 0.191E-01 0.12 1.0 T 3 -210.6342808 -0.364832E-02 0.271E-02 0.07 1.0 T 4 -210.6342955 -0.147385E-04 0.213E-02 0.06 1.0 T 5 -210.6343436 -0.480737E-04 0.150E-02 0.07 1.0 T 6 -210.6343511 -0.746906E-05 0.828E-03 0.06 1.1 T 7 -210.6343575 -0.642951E-05 0.374E-03 0.07 2.4 T 8 -210.6343590 -0.156315E-05 0.564E-04 0.06 16.1 T 9 -210.6343590 0.436896E-08 0.383E-04 0.06 23.6 T 10 -210.6343590 0.451453E-08 0.383E-04 0.06 23.6 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.080 sec * total energy : -207.8568575 Eh change -0.8306437E-04 Eh gradient norm : 0.0031194 Eh/α predicted -0.6011812E-04 ( -27.62%) displ. norm : 0.2142715 α lambda -0.1058777E-03 maximum displ.: 0.0880334 α in ANC's #5, #14, #10, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -210.6374624 -0.210637E+03 0.481E-02 0.06 0.0 T 2 -210.6279321 0.953023E-02 0.326E-01 0.15 1.0 T 3 -210.6375424 -0.961031E-02 0.326E-02 0.07 1.0 T 4 -210.6374431 0.993056E-04 0.361E-02 0.05 1.0 T 5 -210.6375350 -0.918346E-04 0.283E-02 0.07 1.0 T 6 -210.6375912 -0.562177E-04 0.169E-02 0.06 1.0 T 7 -210.6376206 -0.294555E-04 0.723E-03 0.07 1.3 T 8 -210.6376268 -0.616813E-05 0.765E-04 0.06 11.8 T 9 -210.6376268 -0.107582E-07 0.636E-04 0.06 14.2 T 10 -210.6376268 -0.156080E-07 0.350E-04 0.06 25.8 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.080 sec * total energy : -207.8569050 Eh change -0.4749112E-04 Eh gradient norm : 0.0051046 Eh/α predicted -0.5537099E-04 ( 16.59%) displ. norm : 0.5098686 α lambda -0.1614366E-03 maximum displ.: 0.2309756 α in ANC's #5, #9, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -210.6321634 -0.210632E+03 0.917E-02 0.05 0.0 T 2 -210.6115240 0.206394E-01 0.498E-01 0.21 1.0 T 3 -210.6320043 -0.204804E-01 0.808E-02 0.08 1.0 T 4 -210.6303401 0.166424E-02 0.129E-01 0.03 1.0 T 5 -210.6320826 -0.174250E-02 0.791E-02 0.07 1.0 T 6 -210.6326774 -0.594794E-03 0.201E-02 0.06 1.0 T 7 -210.6327160 -0.385906E-04 0.593E-03 0.06 1.5 T 8 -210.6327124 0.353887E-05 0.795E-03 0.06 1.1 T 9 -210.6327194 -0.691689E-05 0.195E-03 0.06 4.7 T 10 -210.6327196 -0.233785E-06 0.135E-03 0.06 6.7 T 11 -210.6327198 -0.159267E-06 0.514E-04 0.06 17.6 T 12 -210.6327197 0.153234E-07 0.492E-04 0.06 18.4 T SCC iter. ... 0 min, 0.241 sec gradient ... 0 min, 0.081 sec * total energy : -207.8568941 Eh change 0.1098559E-04 Eh gradient norm : 0.0094671 Eh/α predicted -0.1017026E-03 (*******%) displ. norm : 0.1500415 α lambda -0.1851794E-03 maximum displ.: 0.0580920 α in ANC's #9, #5, #56, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -210.6362456 -0.210636E+03 0.214E-02 0.06 0.0 T 2 -210.6358535 0.392048E-03 0.660E-02 0.05 1.0 T 3 -210.6361789 -0.325358E-03 0.284E-02 0.07 1.0 T 4 -210.6360351 0.143759E-03 0.367E-02 0.05 1.0 T 5 -210.6362014 -0.166277E-03 0.210E-02 0.07 1.0 T 6 -210.6362513 -0.499212E-04 0.370E-03 0.06 2.4 T 7 -210.6362523 -0.941696E-06 0.170E-03 0.06 5.3 T 8 -210.6362523 -0.924866E-07 0.756E-04 0.06 12.0 T 9 -210.6362524 -0.197388E-07 0.463E-04 0.06 19.5 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.081 sec * total energy : -207.8569885 Eh change -0.9440487E-04 Eh gradient norm : 0.0030765 Eh/α predicted -0.9467202E-04 ( 0.28%) displ. norm : 0.0830754 α lambda -0.3471285E-04 maximum displ.: 0.0434224 α in ANC's #5, #2, #14, ... * RMSD in coord.: 0.4064221 α energy gain -0.1917589E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9980312032307561E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010041 0.010124 0.010203 0.010276 0.010338 0.010444 0.010497 0.010512 0.010543 0.010716 0.010807 Highest eigenvalues 2.171507 2.171843 2.216050 2.341039 2.347323 2.349627 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -210.6367005 -0.210637E+03 0.220E-02 0.06 0.0 T 2 -210.6335219 0.317859E-02 0.183E-01 0.10 1.0 T 3 -210.6367368 -0.321490E-02 0.100E-02 0.06 1.0 T 4 -210.6367384 -0.157812E-05 0.702E-03 0.06 1.3 T 5 -210.6366981 0.402875E-04 0.163E-02 0.06 1.0 T 6 -210.6367360 -0.379046E-04 0.534E-03 0.06 1.7 T 7 -210.6367376 -0.161037E-05 0.357E-03 0.06 2.5 T 8 -210.6367390 -0.139056E-05 0.831E-04 0.06 10.9 T 9 -210.6367391 -0.676834E-07 0.169E-04 0.06 53.5 T 10 -210.6367391 -0.104399E-08 0.880E-05 0.06 102.8 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.080 sec * total energy : -207.8570134 Eh change -0.2492741E-04 Eh gradient norm : 0.0018492 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0403242 α lambda -0.1360768E-04 maximum displ.: 0.0137098 α in ANC's #23, #5, #34, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -210.6366757 -0.210637E+03 0.105E-02 0.06 0.0 T 2 -210.6364762 0.199457E-03 0.504E-02 0.07 1.0 T 3 -210.6366328 -0.156572E-03 0.200E-02 0.06 1.0 T 4 -210.6366645 -0.317155E-04 0.994E-03 0.07 1.0 T 5 -210.6366739 -0.938585E-05 0.713E-03 0.06 1.3 T 6 -210.6366792 -0.529288E-05 0.191E-03 0.06 4.7 T 7 -210.6366795 -0.311392E-06 0.103E-03 0.06 8.8 T 8 -210.6366795 -0.604176E-07 0.290E-04 0.06 31.2 T 9 -210.6366795 0.716201E-08 0.373E-04 0.06 24.3 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -207.8570304 Eh change -0.1697304E-04 Eh gradient norm : 0.0007919 Eh/α predicted -0.7178459E-05 ( -57.71%) displ. norm : 0.1478817 α lambda -0.3480907E-04 maximum displ.: 0.0530795 α in ANC's #23, #5, #34, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -210.6365346 -0.210637E+03 0.355E-02 0.06 0.0 T 2 -210.6349016 0.163304E-02 0.151E-01 0.08 1.0 T 3 -210.6359001 -0.998493E-03 0.755E-02 0.05 1.0 T 4 -210.6364279 -0.527779E-03 0.311E-02 0.07 1.0 T 5 -210.6364886 -0.607378E-04 0.262E-02 0.06 1.0 T 6 -210.6365646 -0.760241E-04 0.598E-03 0.06 1.5 T 7 -210.6365683 -0.364362E-05 0.287E-03 0.06 3.2 T 8 -210.6365686 -0.284013E-06 0.881E-04 0.06 10.3 T 9 -210.6365686 -0.104671E-07 0.772E-04 0.06 11.7 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -207.8570614 Eh change -0.3099883E-04 Eh gradient norm : 0.0029700 Eh/α predicted -0.1757583E-04 ( -43.30%) displ. norm : 0.1011188 α lambda -0.2673316E-04 maximum displ.: 0.0363309 α in ANC's #5, #23, #34, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -210.6365593 -0.210637E+03 0.250E-02 0.06 0.0 T 2 -210.6343472 0.221209E-02 0.161E-01 0.09 1.0 T 3 -210.6364950 -0.214777E-02 0.273E-02 0.06 1.0 T 4 -210.6364976 -0.263717E-05 0.248E-02 0.07 1.0 T 5 -210.6365730 -0.753627E-04 0.149E-02 0.06 1.0 T 6 -210.6365876 -0.145577E-04 0.588E-03 0.06 1.5 T 7 -210.6365901 -0.253181E-05 0.333E-03 0.06 2.7 T 8 -210.6365912 -0.109056E-05 0.995E-04 0.06 9.1 T 9 -210.6365913 -0.772778E-07 0.486E-04 0.06 18.6 T 10 -210.6365913 -0.172829E-07 0.242E-04 0.06 37.5 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.081 sec * total energy : -207.8570789 Eh change -0.1749796E-04 Eh gradient norm : 0.0028591 Eh/α predicted -0.1350890E-04 ( -22.80%) displ. norm : 0.1176432 α lambda -0.2471277E-04 maximum displ.: 0.0443177 α in ANC's #5, #23, #29, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -210.6367281 -0.210637E+03 0.212E-02 0.06 0.0 T 2 -210.6363092 0.418870E-03 0.749E-02 0.07 1.0 T 3 -210.6365963 -0.287092E-03 0.357E-02 0.06 1.0 T 4 -210.6365976 -0.128388E-05 0.309E-02 0.07 1.0 T 5 -210.6367235 -0.125889E-03 0.141E-02 0.06 1.0 T 6 -210.6367385 -0.149880E-04 0.271E-03 0.06 3.3 T 7 -210.6367393 -0.843406E-06 0.113E-03 0.06 8.0 T 8 -210.6367394 -0.365900E-07 0.540E-04 0.06 16.8 T 9 -210.6367394 -0.209523E-07 0.242E-04 0.06 37.4 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.081 sec * total energy : -207.8570985 Eh change -0.1960700E-04 Eh gradient norm : 0.0020959 Eh/α predicted -0.1252795E-04 ( -36.10%) displ. norm : 0.1888909 α lambda -0.3721294E-04 maximum displ.: 0.0735862 α in ANC's #5, #23, #29, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -210.6367780 -0.210637E+03 0.290E-02 0.06 0.0 T 2 -210.6364638 0.314220E-03 0.633E-02 0.06 1.0 T 3 -210.6366829 -0.219108E-03 0.370E-02 0.06 1.0 T 4 -210.6358769 0.806044E-03 0.821E-02 0.09 1.0 T 5 -210.6367689 -0.891989E-03 0.174E-02 0.06 1.0 T 6 -210.6367922 -0.233553E-04 0.260E-03 0.06 3.5 T 7 -210.6367930 -0.810324E-06 0.126E-03 0.06 7.2 T 8 -210.6367931 -0.593522E-07 0.792E-04 0.06 11.4 T 9 -210.6367931 -0.373689E-07 0.348E-04 0.06 26.0 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.081 sec * total energy : -207.8571248 Eh change -0.2630136E-04 Eh gradient norm : 0.0012706 Eh/α predicted -0.1937144E-04 ( -26.35%) displ. norm : 0.1948796 α lambda -0.2150377E-04 maximum displ.: 0.0788853 α in ANC's #5, #29, #1, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -210.6369274 -0.210637E+03 0.268E-02 0.07 0.0 T 2 -210.6354120 0.151538E-02 0.108E-01 0.04 1.0 T 3 -210.6368742 -0.146214E-02 0.327E-02 0.07 1.0 T 4 -210.6366767 0.197482E-03 0.424E-02 0.07 1.0 T 5 -210.6369149 -0.238244E-03 0.249E-02 0.07 1.0 T 6 -210.6369391 -0.241835E-04 0.691E-03 0.07 1.3 T 7 -210.6369446 -0.555055E-05 0.153E-03 0.06 5.9 T 8 -210.6369449 -0.204790E-06 0.452E-04 0.06 20.0 T 9 -210.6369447 0.121584E-06 0.103E-03 0.06 8.8 T 10 -210.6369448 -0.902882E-07 0.579E-04 0.06 15.6 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.080 sec * total energy : -207.8571446 Eh change -0.1986280E-04 Eh gradient norm : 0.0019840 Eh/α predicted -0.1093754E-04 ( -44.93%) displ. norm : 0.1008253 α lambda -0.1236578E-04 maximum displ.: 0.0397993 α in ANC's #5, #1, #9, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -210.6370109 -0.210637E+03 0.156E-02 0.07 0.0 T 2 -210.6360723 0.938599E-03 0.931E-02 0.05 1.0 T 3 -210.6369917 -0.919445E-03 0.201E-02 0.07 1.0 T 4 -210.6370169 -0.252338E-04 0.754E-03 0.07 1.2 T 5 -210.6369698 0.471660E-04 0.181E-02 0.06 1.0 T 6 -210.6370186 -0.488515E-04 0.335E-03 0.06 2.7 T 7 -210.6370198 -0.115587E-05 0.121E-03 0.06 7.5 T 8 -210.6370198 -0.712404E-08 0.812E-04 0.06 11.1 T 9 -210.6370198 0.123515E-07 0.879E-04 0.06 10.3 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -207.8571595 Eh change -0.1488794E-04 Eh gradient norm : 0.0014440 Eh/α predicted -0.6212607E-05 ( -58.27%) displ. norm : 0.2348378 α lambda -0.2035114E-04 maximum displ.: 0.0926809 α in ANC's #5, #1, #9, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -210.6358484 -0.210636E+03 0.374E-02 0.07 0.0 T 2 -210.6267613 0.908710E-02 0.279E-01 0.02 1.0 T 3 -210.6358886 -0.912728E-02 0.301E-02 0.07 1.0 T 4 -210.6359073 -0.187203E-04 0.207E-02 0.06 1.0 T 5 -210.6357017 0.205614E-03 0.360E-02 0.08 1.0 T 6 -210.6359134 -0.211686E-03 0.100E-02 0.07 1.0 T 7 -210.6359239 -0.105064E-04 0.300E-03 0.06 3.0 T 8 -210.6359237 0.196764E-06 0.239E-03 0.06 3.8 T 9 -210.6359242 -0.486001E-06 0.134E-03 0.06 6.8 T 10 -210.6359244 -0.194550E-06 0.508E-04 0.06 17.8 T 11 -210.6359244 -0.224079E-07 0.218E-04 0.06 41.6 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.080 sec * total energy : -207.8571764 Eh change -0.1686518E-04 Eh gradient norm : 0.0018433 Eh/α predicted -0.1044117E-04 ( -38.09%) displ. norm : 0.0920181 α lambda -0.1452092E-04 maximum displ.: 0.0322046 α in ANC's #1, #2, #14, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -210.6375069 -0.210638E+03 0.269E-02 0.07 0.0 T 2 -210.6327968 0.471014E-02 0.215E-01 0.03 1.0 T 3 -210.6374743 -0.467755E-02 0.280E-02 0.07 1.0 T 4 -210.6375105 -0.361550E-04 0.176E-02 0.06 1.0 T 5 -210.6375277 -0.172128E-04 0.146E-02 0.07 1.0 T 6 -210.6375537 -0.260339E-04 0.550E-03 0.06 1.6 T 7 -210.6375566 -0.291448E-05 0.205E-03 0.06 4.4 T 8 -210.6375566 0.768450E-07 0.141E-03 0.06 6.4 T 9 -210.6375568 -0.200586E-06 0.557E-04 0.06 16.3 T 10 -210.6375568 -0.312045E-07 0.221E-04 0.06 41.0 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.081 sec * total energy : -207.8571821 Eh change -0.5699842E-05 Eh gradient norm : 0.0022574 Eh/α predicted -0.7289294E-05 ( 27.89%) displ. norm : 0.0573192 α lambda -0.1032389E-04 maximum displ.: 0.0222196 α in ANC's #5, #1, #9, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -210.6370873 -0.210637E+03 0.110E-02 0.06 0.0 T 2 -210.6365928 0.494433E-03 0.733E-02 0.08 1.0 T 3 -210.6370805 -0.487724E-03 0.108E-02 0.06 1.0 T 4 -210.6370799 0.628956E-06 0.976E-03 0.07 1.0 T 5 -210.6370802 -0.245961E-06 0.919E-03 0.06 1.0 T 6 -210.6370923 -0.121142E-04 0.212E-03 0.06 4.3 T 7 -210.6370927 -0.372348E-06 0.123E-03 0.06 7.4 T 8 -210.6370928 -0.125068E-06 0.407E-04 0.06 22.3 T 9 -210.6370928 -0.905618E-08 0.274E-04 0.06 33.1 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -207.8571905 Eh change -0.8433854E-05 Eh gradient norm : 0.0012080 Eh/α predicted -0.5180424E-05 ( -38.58%) displ. norm : 0.2172567 α lambda -0.1877754E-04 maximum displ.: 0.0844501 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -210.6355859 -0.210636E+03 0.304E-02 0.06 0.0 T 2 -210.6338079 0.177805E-02 0.143E-01 0.09 1.0 T 3 -210.6353903 -0.158240E-02 0.451E-02 0.06 1.0 T 4 -210.6355112 -0.120912E-03 0.303E-02 0.07 1.0 T 5 -210.6355904 -0.792548E-04 0.114E-02 0.06 1.0 T 6 -210.6356011 -0.107048E-04 0.695E-03 0.07 1.3 T 7 -210.6356084 -0.722644E-05 0.209E-03 0.06 4.3 T 8 -210.6356086 -0.242224E-06 0.618E-04 0.06 14.6 T 9 -210.6356086 -0.167216E-07 0.430E-04 0.06 21.0 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.080 sec * total energy : -207.8572001 Eh change -0.9547364E-05 Eh gradient norm : 0.0026855 Eh/α predicted -0.9586127E-05 ( 0.41%) displ. norm : 0.0418505 α lambda -0.9170352E-05 maximum displ.: 0.0172056 α in ANC's #23, #5, #29, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -210.6364047 -0.210636E+03 0.787E-03 0.06 0.0 T 2 -210.6362622 0.142454E-03 0.395E-02 0.06 1.0 T 3 -210.6363992 -0.137014E-03 0.797E-03 0.07 1.1 T 4 -210.6363738 0.253896E-04 0.141E-02 0.06 1.0 T 5 -210.6364063 -0.324277E-04 0.431E-03 0.06 2.1 T 6 -210.6364067 -0.447658E-06 0.958E-04 0.06 9.5 T 7 -210.6364067 -0.235108E-07 0.456E-04 0.06 19.9 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.081 sec * total energy : -207.8572067 Eh change -0.6684221E-05 Eh gradient norm : 0.0014536 Eh/α predicted -0.4597861E-05 ( -31.21%) displ. norm : 0.0801269 α lambda -0.9524439E-05 maximum displ.: 0.0350416 α in ANC's #1, #2, #23, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -210.6374620 -0.210637E+03 0.222E-02 0.07 0.0 T 2 -210.6332640 0.419797E-02 0.201E-01 0.03 1.0 T 3 -210.6374678 -0.420378E-02 0.168E-02 0.07 1.0 T 4 -210.6374693 -0.152313E-05 0.154E-02 0.06 1.0 T 5 -210.6374969 -0.276581E-04 0.946E-03 0.07 1.0 T 6 -210.6375021 -0.514747E-05 0.488E-03 0.06 1.9 T 7 -210.6375042 -0.215239E-05 0.148E-03 0.06 6.1 T 8 -210.6375044 -0.140223E-06 0.849E-04 0.06 10.7 T 9 -210.6375045 -0.709038E-07 0.159E-04 0.06 57.1 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -207.8572143 Eh change -0.7509615E-05 Eh gradient norm : 0.0012302 Eh/α predicted -0.4777164E-05 ( -36.39%) displ. norm : 0.0768307 α lambda -0.3513837E-05 maximum displ.: 0.0373970 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -210.6373388 -0.210637E+03 0.820E-03 0.07 0.0 T 2 -210.6369912 0.347645E-03 0.580E-02 0.06 1.0 T 3 -210.6373396 -0.348357E-03 0.643E-03 0.07 1.4 T 4 -210.6373313 0.829513E-05 0.898E-03 0.06 1.0 T 5 -210.6373252 0.604067E-05 0.112E-02 0.07 1.0 T 6 -210.6373413 -0.160500E-04 0.341E-03 0.07 2.7 T 7 -210.6373423 -0.107732E-05 0.145E-03 0.06 6.2 T 8 -210.6373426 -0.266707E-06 0.260E-04 0.06 34.8 T 9 -210.6373426 -0.110481E-08 0.175E-04 0.06 51.7 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.081 sec * total energy : -207.8572187 Eh change -0.4462026E-05 Eh gradient norm : 0.0009006 Eh/α predicted -0.1763707E-05 ( -60.47%) displ. norm : 0.1470019 α lambda -0.6457263E-05 maximum displ.: 0.0735934 α in ANC's #1, #2, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 57 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0255644 Eh -16.0419 kcal/mol total RMSD : 0.7701616 a0 0.4076 Å total power (kW/mol): -1.1775316 (step) -2.9818 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 22.510 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 0.494 sec ( 2.196%) ANC generation ... 0 min, 0.045 sec ( 0.202%) coordinate transformation ... 0 min, 0.005 sec ( 0.022%) single point calculation ... 0 min, 18.630 sec ( 82.764%) optimization log ... 0 min, 3.280 sec ( 14.571%) hessian update ... 0 min, 0.007 sec ( 0.029%) rational function ... 0 min, 0.029 sec ( 0.127%) ================ final structure: ================ 122 xtb: 6.5.1 (b24c23e) N -3.16416717824670 4.08414918676036 4.84784382794115 Mo -3.87729761925945 2.77632921774618 3.44672682837138 N -4.10970704001565 1.18583949700675 4.73594977915247 C -3.03464622433580 0.40868299393116 5.31747821416621 C -1.86546357229770 1.32082294867855 5.68715982659272 N -1.47547163967127 2.12155046367783 4.54125080182024 C -0.86543917531415 3.39653571985516 4.89066021906723 C -1.90961923309080 4.33041015288307 5.50996511298701 C -0.67672314152253 1.39203237635317 3.56617421439822 C -1.13352284553503 1.82329382386421 2.16077460691087 N -2.56714792505755 1.85164028114385 2.19063940065615 H -1.59129317849142 5.37466282063582 5.37957120876024 H -2.00102864441554 4.14782142586163 6.59120268266684 H -0.50067086922844 3.84627101683120 3.96638829621274 H -0.01955549609194 3.26500354178564 5.58129763044170 H -0.73510787411152 1.14392497128010 1.40073962029078 H -0.77668422295335 2.83596302991817 1.94456756744837 H -0.86856649174280 0.32215983991147 3.67377684189946 H 0.39670675967739 1.57268967139612 3.70326543296225 H -3.37575628326589 -0.09463178669981 6.23280608339664 H -2.70629079898709 -0.37274392180580 4.60887283975918 H -2.20170458705074 1.98760395116528 6.48367330603403 H -1.02673447880326 0.71653990934958 6.06743620642784 C -10.05445977435045 0.28555843077060 7.52433802781670 C -9.04672117199522 1.37412038631529 7.81088126005673 O -9.36816672346812 2.54400403969829 7.91492698145179 N -7.77618746047321 0.91084811308315 7.95898133913347 C -6.63295316017028 1.61480519859186 8.31285534846791 C -5.42887227865738 0.90628963586770 8.35296787730539 C -4.25816978530926 1.54033169928800 8.71241091870354 C -4.29199650483106 2.88196794525596 9.04624396746235 F -3.11854318526407 3.49804550113451 9.33856396198339 C -5.47174351673002 3.61751414680953 9.02139763384034 C -5.46856185253022 5.06959169388889 9.36987231852701 O -4.93291159306644 5.50354820369881 10.36390972724237 C -6.15262688499178 5.95125799560903 8.33962704033397 C -5.87463349857678 5.40703546215889 6.96928118196700 C -6.90358449300525 5.00535778711703 6.11130101837530 C -6.58063735408591 4.33176564189790 4.94967642616702 N -5.33076506326403 4.04670347059238 4.61441393202487 C -4.31723850882961 4.49495036629948 5.39330077182260 C -4.56154799127759 5.19527004797991 6.58298902855824 C -6.64243268022439 2.96631865180531 8.64663525187233 C -3.04699118180566 -4.23983924418822 8.14190341956653 C -3.21696640771529 -3.89456516028277 6.68137048830643 O -4.30253822962810 -3.75652878086196 6.15322942541294 N -2.02690913865299 -3.73762098774646 6.03189246538119 C -1.78678460634567 -3.47241660115642 4.67897309344796 C -0.48363258125521 -3.13075735545447 4.30384635442359 C -0.19002483267029 -2.89402163995658 2.97437196144089 C -1.18752066622149 -2.98068252877339 2.02314003444149 F -0.81611394791827 -2.78351760623750 0.73183830462997 C -2.50682364491314 -3.29787460602013 2.35680721774846 C -3.63800242724722 -3.44922881895560 1.41486746448587 O -4.58243678579472 -4.17702984084867 1.69211493039326 C -3.66882501040395 -2.57542030803997 0.17127159884954 C -3.99418025202925 -1.21151786094421 0.71181238333178 C -5.32394095152541 -0.85563171069148 0.98282393243281 C -5.58490304540488 0.34505903807035 1.60708081611267 N -4.62527484960324 1.18762780548696 1.97671943836012 C -3.33423175451524 0.87478968843443 1.69300540755777 C -2.99014253704783 -0.32114681647891 1.04730565771919 C -2.77232940871655 -3.55555492213566 3.70835138385607 C -6.63670350896608 -6.38266556496713 13.07897780764838 C -6.76714071727063 -6.76957898127353 11.62360812888214 O -6.80550647165712 -7.91966785516454 11.24006069620444 N -6.83238170103020 -5.67981429544722 10.80027345577312 C -6.99052864116126 -5.62608667595934 9.41324068627591 C -7.09071047551040 -6.76850453742972 8.61640248839206 C -7.26747467056675 -6.63164211712736 7.25065413181352 C -7.32884162336514 -5.38084610975436 6.67205591712994 F -7.54825399054365 -5.33205204066084 5.33556001317677 C -7.20840432619019 -4.20950032252551 7.43118413735621 C -7.22581809095130 -2.83896676249092 6.91439594893682 O -7.25841601071757 -1.88198901564286 7.69557535984684 C -7.18812185400946 -2.63105841311349 5.41754964439605 C -6.90612985036981 -1.20067680622389 5.06686807583906 C -7.92648413629058 -0.32031551778428 4.70913311642489 C -7.57302071623489 0.97876389822819 4.39272841771650 N -6.33761894565562 1.43693405105304 4.41439243191579 C -5.33558564194689 0.61407661198028 4.77091626443000 C -5.60911567094647 -0.72927512576886 5.11092422250331 C -7.04715956268565 -4.37609475806864 8.81453810500295 H -10.65397858118409 0.57149552959196 6.66346482236809 H -9.57791488683750 -0.67272228802649 7.34821261260018 H -10.72496689156446 0.20431618602559 8.37840825574529 H -7.61474889443362 -0.08232400889376 7.79047753399093 H -5.43083131991811 -0.14318865684548 8.10020718213000 H -3.31964476437960 1.01006895042431 8.74844167887811 H -5.78467246737682 6.97229318408949 8.46201164490489 H -7.22562005491346 5.94785105699190 8.54158906595404 H -7.93487087143521 5.18286174569184 6.36787721157079 H -7.34973083460022 3.98583390069181 4.27383771264302 H -3.74766699104228 5.51606532711839 7.21550952953615 H -7.57632946590479 3.50125217602128 8.62878495736812 H -2.42361891019456 -3.50204543247913 8.64194374534915 H -4.02508626579393 -4.26890027171915 8.61337812483971 H -2.58049760123722 -5.21845860660718 8.23579388077890 H -1.18968959651331 -3.83023285715901 6.59474412209746 H 0.29796078732435 -3.06800234370031 5.04522895585031 H 0.81349559154082 -2.65361175549028 2.66042166241367 H -2.72220804247658 -2.57840230435746 -0.36195301270140 H -4.46527175265487 -2.93709009482876 -0.47959233918502 H -6.12845490688165 -1.52439995754925 0.72271183104871 H -6.60036368193571 0.64617721260478 1.82932591545012 H -1.95892274495588 -0.55520339137977 0.83920995836768 H -3.78054379316236 -3.82770821478199 3.97422092873802 H -6.56340154288534 -7.28240670100338 13.68253330533362 H -5.74786691286026 -5.77452849809186 13.23017849800168 H -7.50908799273598 -5.81314175296668 13.39193202366133 H -6.79746995039550 -4.77266272342282 11.24905679295813 H -7.04122017240522 -7.74533958296334 9.06576543178343 H -7.36321495448333 -7.50124242444109 6.61963479406844 H -8.14302516152940 -2.95468423144822 4.99441308339008 H -6.40461809039331 -3.27305926287995 5.01167841644024 H -8.95341249965128 -0.64582730228082 4.66113646138667 H -8.33161307525522 1.69542126159822 4.09933707724634 H -4.82246199927443 -1.42470155847853 5.35861973052706 H -6.96443444712875 -3.47637309796303 9.40852536716237 N -4.29474496359501 4.04886979451512 2.04945248290096 H -4.82813823959960 4.90752782888205 2.16432846475747 H -4.23882895093041 3.87191821105526 1.04818570054086 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0450 N1-C8=1.4398 N1-C41=1.3401 Mo2-N1=2.0450 Mo2-N3=2.0605 Mo2-N6=2.7195 Mo2-N11=2.0370 Mo2-N40=2.2561 Mo2-C41=2.6337 Mo2-N60=2.2901 Mo2-C61=2.6432 Mo2-N120=1.9355 N3-Mo2=2.0605 N3-C4=1.4484 N3-C81=1.3531 C4-N3=1.4484 C4-C5=1.5283 C4-H20=1.0989 C4-H21=1.1048 C5-C4=1.5283 C5-N6=1.4513 C5-H22=1.0918 C5-H23=1.1015 N6-Mo2=2.7195 N6-C5=1.4513 N6-C7=1.4560 N6-C9=1.4564 C7-N6=1.4560 C7-C8=1.5317 C7-H14=1.0907 C7-H15=1.0999 C8-N1=1.4398 C8-C7=1.5317 C8-H12=1.0995 C8-H13=1.1003 C9-N6=1.4564 C9-C10=1.5394 C9-H18=1.0922 C9-H19=1.0971 C10-C9=1.5394 C10-N11=1.4342 C10-H16=1.0945 C10-H17=1.0953 N11-Mo2=2.0370 N11-C10=1.4342 N11-C61=1.3380 H12-C8=1.0995 H13-C8=1.1003 H14-C7=1.0907 H15-C7=1.0999 H16-C10=1.0945 H17-C10=1.0953 H18-C9=1.0922 H19-C9=1.0971 H20-C4=1.0989 H21-C4=1.1048 H22-C5=1.0918 H23-C5=1.1015 C24-C25=1.5108 C24-H84=1.0873 C24-H85=1.0846 C24-H86=1.0889 C25-C24=1.5108 C25-O26=1.2177 C25-N27=1.3604 O26-C25=1.2177 N27-C25=1.3604 N27-C28=1.3884 N27-H87=1.0202 C28-N27=1.3884 C28-C29=1.3976 C28-C43=1.3922 C29-C28=1.3976 C29-C30=1.3790 C29-H88=1.0795 C30-C29=1.3790 C30-C31=1.3830 C30-H89=1.0786 C31-C30=1.3830 C31-F32=1.3572 C31-C33=1.3905 F32-C31=1.3572 C33-C31=1.3905 C33-C34=1.4933 C33-C43=1.3910 C34-C33=1.4933 C34-O35=1.2097 C34-C36=1.5188 O35-C34=1.2097 C36-C34=1.5188 C36-C37=1.5004 C36-H90=1.0922 C36-H91=1.0918 C37-C36=1.5004 C37-C38=1.3986 C37-C42=1.3850 C38-C37=1.3986 C38-C39=1.3811 C38-H92=1.0774 C39-C38=1.3811 C39-N40=1.3251 C39-H93=1.0807 N40-Mo2=2.2561 N40-C39=1.3251 N40-C41=1.3546 C41-N1=1.3401 C41-Mo2=2.6337 C41-N40=1.3546 C41-C42=1.4020 C42-C37=1.3850 C42-C41=1.4020 C42-H94=1.0795 C43-C28=1.3922 C43-C33=1.3910 C43-H95=1.0764 C44-C45=1.5104 C44-H96=1.0876 C44-H97=1.0862 C44-H98=1.0882 C45-C44=1.5104 C45-O46=1.2151 C45-N47=1.3648 O46-C45=1.2151 N47-C45=1.3648 N47-C48=1.3994 N47-H99=1.0131 C48-N47=1.3994 C48-C49=1.3984 C48-C63=1.3858 C49-C48=1.3984 C49-C50=1.3819 C49-H100=1.0791 C50-C49=1.3819 C50-C51=1.3811 C50-H101=1.0786 C51-C50=1.3811 C51-F52=1.3580 C51-C53=1.3973 F52-C51=1.3580 C53-C51=1.3973 C53-C54=1.4798 C53-C63=1.4013 C54-C53=1.4798 C54-O55=1.2241 C54-C56=1.5202 O55-C54=1.2241 C56-C54=1.5202 C56-C57=1.5028 C56-H102=1.0865 C56-H103=1.0903 C57-C56=1.5028 C57-C58=1.4030 C57-C62=1.3833 C58-C57=1.4030 C58-C59=1.3782 C58-H104=1.0780 C59-C58=1.3782 C59-N60=1.3295 C59-H105=1.0822 N60-Mo2=2.2901 N60-C59=1.3295 N60-C61=1.3584 C61-Mo2=2.6432 C61-N11=1.3380 C61-N60=1.3584 C61-C62=1.4020 C62-C57=1.3833 C62-C61=1.4020 C62-H106=1.0777 C63-C48=1.3858 C63-C53=1.4013 C63-H107=1.0776 C64-C65=1.5116 C64-H108=1.0859 C64-H109=1.0875 C64-H110=1.0878 C65-C64=1.5116 C65-O66=1.2130 C65-N67=1.3674 O66-C65=1.2130 N67-C65=1.3674 N67-C68=1.3971 N67-H111=1.0127 C68-N67=1.3971 C68-C69=1.3965 C68-C83=1.3871 C69-C68=1.3965 C69-C70=1.3839 C69-H112=1.0764 C70-C69=1.3839 C70-C71=1.3795 C70-H113=1.0787 C71-C70=1.3795 C71-F72=1.3553 C71-C73=1.4010 F72-C71=1.3553 C73-C71=1.4010 C73-C74=1.4648 C73-C83=1.4026 C74-C73=1.4648 C74-O75=1.2358 C74-C76=1.5117 O75-C74=1.2358 C76-C74=1.5117 C76-C77=1.4995 C76-H114=1.0934 C76-H115=1.0912 C77-C76=1.4995 C77-C78=1.3943 C77-C82=1.3807 C78-C77=1.3943 C78-C79=1.3830 C78-H116=1.0784 C79-C78=1.3830 C79-N80=1.3178 C79-H117=1.0840 N80-C79=1.3178 N80-C81=1.3447 C81-N3=1.3531 C81-N80=1.3447 C81-C82=1.4125 C82-C77=1.3807 C82-C81=1.4125 C82-H118=1.0788 C83-C68=1.3871 C83-C73=1.4026 C83-H119=1.0813 H84-C24=1.0873 H85-C24=1.0846 H86-C24=1.0889 H87-N27=1.0202 H88-C29=1.0795 H89-C30=1.0786 H90-C36=1.0922 H91-C36=1.0918 H92-C38=1.0774 H93-C39=1.0807 H94-C42=1.0795 H95-C43=1.0764 H96-C44=1.0876 H97-C44=1.0862 H98-C44=1.0882 H99-N47=1.0131 H100-C49=1.0791 H101-C50=1.0786 H102-C56=1.0865 H103-C56=1.0903 H104-C58=1.0780 H105-C59=1.0822 H106-C62=1.0777 H107-C63=1.0776 H108-C64=1.0859 H109-C64=1.0875 H110-C64=1.0878 H111-N67=1.0127 H112-C69=1.0764 H113-C70=1.0787 H114-C76=1.0934 H115-C76=1.0912 H116-C78=1.0784 H117-C79=1.0840 H118-C82=1.0788 H119-C83=1.0813 N120-Mo2=1.9355 N120-H121=1.0173 N120-H122=1.0183 H121-N120=1.0173 H122-N120=1.0183 C H Rav=1.0871 sigma=0.0079 Rmin=1.0764 Rmax=1.1048 45 C C Rav=1.4302 sigma=0.0568 Rmin=1.3782 Rmax=1.5394 45 N H Rav=1.0163 sigma=0.0030 Rmin=1.0127 Rmax=1.0202 5 N C Rav=1.3821 sigma=0.0464 Rmin=1.3178 Rmax=1.4564 21 O C Rav=1.2192 sigma=0.0086 Rmin=1.2097 Rmax=1.2358 6 F C Rav=1.3568 sigma=0.0012 Rmin=1.3553 Rmax=1.3580 3 Mo C Rav=2.6384 sigma=0.0047 Rmin=2.6337 Rmax=2.6432 2 Mo N Rav=2.1919 sigma=0.2451 Rmin=1.9355 Rmax=2.7195 7 selected bond angles (degree) -------------------- C8-N1-Mo2=136.75 C41-N1-Mo2=100.07 C41-N1-C8=120.67 N3-Mo2-N1= 95.99 N6-Mo2-N1= 64.55 N6-Mo2-N3= 70.24 N11-Mo2-N1=119.24 N11-Mo2-N3= 96.20 N11-Mo2-N6= 64.58 N40-Mo2-N1= 60.66 N40-Mo2-N3= 92.19 N40-Mo2-N6=119.75 N40-Mo2-N11=171.55 C41-Mo2-N1= 30.07 C41-Mo2-N3= 91.28 C41-Mo2-N6= 90.41 C41-Mo2-N11=149.25 C41-Mo2-N40= 30.95 N60-Mo2-N1=175.83 N60-Mo2-N3= 80.17 N60-Mo2-N6=112.32 N60-Mo2-N11= 59.96 N60-Mo2-N40=120.83 N60-Mo2-C41=150.76 C61-Mo2-N1=147.46 C61-Mo2-N3= 83.28 C61-Mo2-N6= 84.97 C61-Mo2-N11= 29.79 C61-Mo2-N40=151.75 C61-Mo2-C41=173.81 C61-Mo2-N60= 30.92 N120-Mo2-N1= 98.59 N120-Mo2-N3=159.21 N120-Mo2-N6=129.74 N120-Mo2-N11= 89.54 N120-Mo2-N40= 82.21 N120-Mo2-C41= 93.93 N120-Mo2-N60= 85.54 N120-Mo2-C61= 92.20 C4-N3-Mo2=125.57 C81-N3-Mo2=116.39 C81-N3-C4=115.81 C5-C4-N3=110.16 H20-C4-N3=110.47 H20-C4-C5=108.02 H21-C4-N3=110.04 H21-C4-C5=110.48 H21-C4-H20=107.61 N6-C5-C4=110.11 H22-C5-C4=107.78 H22-C5-N6=108.77 H23-C5-C4=109.79 H23-C5-N6=111.76 H23-C5-H22=108.52 C5-N6-Mo2=102.32 C7-N6-Mo2=104.82 C7-N6-C5=113.97 C9-N6-Mo2=109.60 C9-N6-C5=113.56 C9-N6-C7=111.69 C8-C7-N6=110.20 H14-C7-N6=107.33 H14-C7-C8=108.62 H15-C7-N6=111.60 H15-C7-C8=110.08 H15-C7-H14=108.92 C7-C8-N1=107.69 H12-C8-N1=111.11 H12-C8-C7=109.50 H13-C8-N1=110.56 H13-C8-C7=110.66 H13-C8-H12=107.35 C10-C9-N6=107.95 H18-C9-N6=109.17 H18-C9-C10=108.19 H19-C9-N6=111.74 H19-C9-C10=110.99 H19-C9-H18=108.71 N11-C10-C9=106.45 H16-C10-C9=110.61 H16-C10-N11=112.99 H17-C10-C9=110.03 H17-C10-N11=108.15 H17-C10-H16=108.56 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 78.71 N3-Mo2-N1-C41=277.83 N6-Mo2-N1-C8= 13.95 N6-Mo2-N1-C41=213.06 N11-Mo2-N1-C8=338.16 N11-Mo2-N1-C41=177.27 N40-Mo2-N1-C8=167.86 N40-Mo2-N1-C41= 6.97 C41-Mo2-N1-C8=160.89 N60-Mo2-N1-C8= 55.91 N60-Mo2-N1-C41=255.03 C61-Mo2-N1-C8=351.83 C61-Mo2-N1-C41=190.94 N120-Mo2-N1-C8=243.84 N120-Mo2-N1-C41= 82.96 C4-N3-Mo2-N1=288.11 C4-N3-Mo2-N6=348.32 C4-N3-Mo2-N11= 48.47 C4-N3-Mo2-N40=227.39 C4-N3-Mo2-C41=258.34 C4-N3-Mo2-N60=106.47 C4-N3-Mo2-C61= 75.37 C4-N3-Mo2-N120=153.74 C81-N3-Mo2-N1=125.88 C81-N3-Mo2-N6=186.09 C81-N3-Mo2-N11=246.24 C81-N3-Mo2-N40= 65.16 C81-N3-Mo2-C41= 96.11 C81-N3-Mo2-N60=304.24 C81-N3-Mo2-C61=273.14 C81-N3-Mo2-N120=351.51 C5-C4-N3-Mo2= 38.67 C5-C4-N3-C81=201.00 H20-C4-N3-Mo2=157.94 H20-C4-N3-C81=320.26 H21-C4-N3-Mo2=276.62 H21-C4-N3-C81= 78.94 N6-C5-C4-N3=307.13 N6-C5-C4-H20=186.38 N6-C5-C4-H21= 68.92 H22-C5-C4-N3= 65.65 H22-C5-C4-H20=304.89 H22-C5-C4-H21=187.43 H23-C5-C4-N3=183.68 H23-C5-C4-H20= 62.93 H23-C5-C4-H21=305.46 Mo2-N6-C5-C4= 40.01 Mo2-N6-C5-H22=282.11 Mo2-N6-C5-H23=162.31 C7-N6-C5-C4=152.57 C7-N6-C5-H22= 34.67 C7-N6-C5-H23=274.87 C9-N6-C5-C4=281.99 C9-N6-C5-H22=164.09 C9-N6-C5-H23= 44.29 C8-C7-N6-Mo2= 41.97 C8-C7-N6-C5=290.93 C8-C7-N6-C9=160.58 H14-C7-N6-Mo2=283.87 H14-C7-N6-C5=172.82 H14-C7-N6-C9= 42.47 H15-C7-N6-Mo2=164.60 H15-C7-N6-C5= 53.56 H15-C7-N6-C9=283.20 C7-C8-N1-Mo2= 4.88 C7-C8-N1-C41=162.87 H12-C8-N1-Mo2=124.79 H12-C8-N1-C41=282.78 H13-C8-N1-Mo2=243.88 H13-C8-N1-C41= 41.87 N1-C8-C7-N6=324.75 N1-C8-C7-H14= 82.06 N1-C8-C7-H15=201.23 H12-C8-C7-N6=203.82 H12-C8-C7-H14=321.13 H12-C8-C7-H15= 80.30 H13-C8-C7-N6= 85.68 H13-C8-C7-H14=202.99 H13-C8-C7-H15=322.16 C10-C9-N6-Mo2= 26.74 C10-C9-N6-C5=140.46 C10-C9-N6-C7=271.02 H18-C9-N6-Mo2=269.34 H18-C9-N6-C5= 23.07 H18-C9-N6-C7=153.63 H19-C9-N6-Mo2=149.06 H19-C9-N6-C5=262.78 H19-C9-N6-C7= 33.34 N11-C10-C9-N6=316.27 N11-C10-C9-H18= 74.29 N11-C10-C9-H19=193.49 H16-C10-C9-N6=193.17 H16-C10-C9-H18=311.19 H16-C10-C9-H19= 70.39 H17-C10-C9-N6= 73.23 H17-C10-C9-H18=191.25 H17-C10-C9-H19=310.45 CMA Distance (Angstroems) --------------------------- R(CMA): 5.6175 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 344 : : # atomic orbitals 343 : : # shells 195 : : # electrons 372 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : 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 -210.6373426 -0.210637E+03 0.106E-04 0.06 0.0 T 2 -210.6373425 0.140892E-06 0.113E-03 0.06 8.0 T 3 -210.6373426 -0.140633E-06 0.109E-04 0.06 83.4 T 4 -210.6373426 -0.144772E-08 0.461E-05 0.06 196.2 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8377368 -22.7960 ... ... ... ... 181 2.0000 -0.3873713 -10.5409 182 2.0000 -0.3751861 -10.2093 183 2.0000 -0.3726224 -10.1396 184 2.0000 -0.3675806 -10.0024 185 2.0000 -0.3631324 -9.8813 186 0.9994 -0.3052327 -8.3058 187 0.7706 -0.2992668 -8.1435 (HOMO) 188 0.2157 -0.2968890 -8.0788 (LUMO) 189 0.0142 -0.2940876 -8.0025 190 0.0001 -0.2890307 -7.8649 191 -0.2645148 -7.1978 192 -0.2635406 -7.1713 ... ... ... 343 1.2514947 34.0549 ------------------------------------------------------------- HL-Gap 0.0023777 Eh 0.0647 eV Fermi-level -0.3161491 Eh -8.6029 eV transition dipole moment (au) for excitation: 186 187 X Y Z -0.1660 -0.6920 -0.0776 total (au/Debye): 0.716 1.820 dE (eV) : 0.162 oscillator strength : 0.28824E-02 SCC (total) 0 d, 0 h, 0 min, 0.273 sec SCC setup ... 0 min, 0.003 sec ( 1.268%) Dispersion ... 0 min, 0.005 sec ( 1.795%) classical contributions ... 0 min, 0.000 sec ( 0.117%) integral evaluation ... 0 min, 0.017 sec ( 6.135%) iterations ... 0 min, 0.082 sec ( 30.086%) molecular gradient ... 0 min, 0.081 sec ( 29.501%) printout ... 0 min, 0.085 sec ( 31.076%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -207.857218720355 Eh :: :: total w/o Gsasa/hb -207.805998990417 Eh :: :: gradient norm 0.000905414725 Eh/a0 :: :: HOMO-LUMO gap 0.064701284080 eV :: ::.................................................:: :: SCC energy -210.637342617699 Eh :: :: -> isotropic ES 0.346777784040 Eh :: :: -> anisotropic ES 0.007516191520 Eh :: :: -> anisotropic XC 0.073172950132 Eh :: :: -> dispersion -0.192814701431 Eh :: :: -> Gsolv -0.086218938553 Eh :: :: -> Gelec -0.034999208615 Eh :: :: -> Gsasa -0.055743609810 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.765211846836 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000006 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00091 estimated CPU time 138.95 min estimated wall time 11.59 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -56.23 -16.94 2.59 9.64 13.39 16.04 eigval : 18.59 23.60 25.17 27.67 30.47 35.62 eigval : 37.99 39.12 39.73 45.78 48.23 59.62 eigval : 63.97 66.66 69.91 71.14 71.97 77.16 eigval : 80.66 84.96 90.09 90.69 95.84 97.67 eigval : 104.79 107.12 114.27 115.75 117.94 118.66 eigval : 124.31 125.22 128.21 150.39 151.05 154.26 eigval : 164.91 167.06 171.37 174.85 178.27 181.18 eigval : 191.33 193.19 198.87 207.78 213.44 218.98 eigval : 225.45 238.24 243.31 244.44 248.06 254.11 eigval : 267.36 280.32 290.70 296.51 302.32 305.65 eigval : 307.24 315.38 320.44 328.32 330.56 337.88 eigval : 341.66 342.70 359.39 363.99 364.39 365.85 eigval : 368.66 369.72 378.22 379.56 385.79 392.68 eigval : 395.99 407.66 415.08 431.96 434.27 438.40 eigval : 443.93 476.18 479.59 480.22 482.78 488.88 eigval : 491.01 494.36 494.76 500.12 511.46 513.48 eigval : 523.56 527.35 531.91 539.46 542.36 550.91 eigval : 553.28 554.95 562.58 567.97 569.96 574.17 eigval : 577.82 578.99 580.86 591.42 592.34 597.69 eigval : 614.08 614.26 620.18 624.81 626.69 634.34 eigval : 638.37 640.29 644.24 649.76 660.52 670.90 eigval : 678.07 681.28 697.70 699.28 707.73 714.25 eigval : 718.82 759.14 761.39 765.79 772.55 775.32 eigval : 777.77 786.37 789.65 793.72 798.98 810.57 eigval : 814.07 820.09 824.01 828.83 832.56 847.91 eigval : 849.49 864.51 872.01 874.79 877.48 886.49 eigval : 894.80 897.09 899.67 902.21 903.65 904.79 eigval : 905.66 907.50 908.52 917.83 925.36 936.05 eigval : 948.93 966.30 970.87 972.37 974.46 977.56 eigval : 988.11 990.74 992.55 997.22 998.25 999.68 eigval : 1000.43 1002.74 1007.06 1010.22 1015.26 1026.16 eigval : 1032.39 1036.69 1041.86 1043.64 1057.14 1069.34 eigval : 1070.66 1078.62 1090.24 1100.35 1108.97 1114.38 eigval : 1117.16 1130.00 1130.24 1131.32 1142.37 1146.60 eigval : 1149.50 1154.13 1157.18 1168.51 1172.23 1175.41 eigval : 1181.33 1182.48 1183.91 1188.71 1190.50 1194.53 eigval : 1197.30 1199.60 1208.67 1210.71 1215.13 1224.59 eigval : 1228.83 1229.61 1232.06 1232.42 1235.58 1238.50 eigval : 1244.95 1248.32 1253.59 1255.40 1259.28 1261.98 eigval : 1269.71 1279.16 1286.43 1292.74 1296.52 1302.82 eigval : 1307.43 1319.71 1324.02 1333.24 1334.20 1335.02 eigval : 1335.92 1337.87 1338.16 1340.12 1347.41 1350.21 eigval : 1353.07 1368.01 1369.07 1370.24 1372.47 1398.70 eigval : 1409.22 1414.34 1415.43 1427.46 1431.26 1433.29 eigval : 1434.28 1441.86 1442.64 1443.63 1444.88 1447.11 eigval : 1450.69 1453.18 1456.75 1457.76 1458.35 1458.91 eigval : 1459.54 1460.79 1461.18 1464.88 1465.82 1469.78 eigval : 1471.58 1481.80 1482.89 1519.46 1524.05 1527.28 eigval : 1531.81 1537.45 1544.47 1545.56 1547.78 1555.51 eigval : 1559.64 1568.26 1578.58 1582.79 1587.83 1610.45 eigval : 1691.48 1695.55 1710.96 1717.95 2800.45 2851.10 eigval : 2852.93 2870.87 2882.69 2888.55 2899.34 2919.49 eigval : 2938.12 2956.10 2974.65 2976.13 2984.96 2985.97 eigval : 2992.64 2995.19 3004.12 3022.57 3025.86 3027.44 eigval : 3028.09 3029.51 3032.54 3039.39 3043.16 3056.07 eigval : 3065.20 3068.64 3069.56 3071.27 3075.76 3088.55 eigval : 3091.86 3093.98 3094.15 3098.49 3105.62 3107.80 eigval : 3109.47 3110.28 3111.31 3111.65 3127.86 3135.61 eigval : 3135.88 3233.01 3333.18 3351.22 3392.90 3398.27 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8377369 -22.7960 ... ... ... ... 175 2.0000 -0.4043786 -11.0037 176 2.0000 -0.4023455 -10.9484 177 2.0000 -0.4007147 -10.9040 178 2.0000 -0.4001875 -10.8897 179 2.0000 -0.3977097 -10.8222 180 2.0000 -0.3946762 -10.7397 181 2.0000 -0.3873708 -10.5409 182 2.0000 -0.3751856 -10.2093 183 2.0000 -0.3726220 -10.1396 184 2.0000 -0.3675802 -10.0024 185 2.0000 -0.3631319 -9.8813 186 0.9994 -0.3052319 -8.3058 187 0.7705 -0.2992663 -8.1435 (HOMO) 188 0.2157 -0.2968892 -8.0788 (LUMO) 189 0.0142 -0.2940876 -8.0025 190 0.0001 -0.2890305 -7.8649 191 -0.2645142 -7.1978 192 -0.2635407 -7.1713 193 -0.2598026 -7.0696 194 -0.2559621 -6.9651 195 -0.2548718 -6.9354 196 -0.2492126 -6.7814 197 -0.2405471 -6.5456 198 -0.2379890 -6.4760 ... ... ... 343 1.2514956 34.0549 ------------------------------------------------------------- HL-Gap 0.0023771 Eh 0.0647 eV Fermi-level -0.3161487 Eh -8.6028 eV # Z covCN q C6AA α(0) 1 7 N 2.726 -0.226 25.942 7.565 2 42 Mo 6.433 0.567 359.822 39.014 3 7 N 2.686 -0.263 26.824 7.692 4 6 C 3.780 0.026 20.159 6.396 5 6 C 3.756 -0.009 20.786 6.501 6 7 N 3.000 -0.109 23.378 7.181 7 6 C 3.761 -0.016 20.910 6.519 8 6 C 3.753 0.011 20.445 6.448 9 6 C 3.762 -0.014 20.872 6.512 10 6 C 3.760 0.003 20.570 6.466 11 7 N 2.733 -0.229 26.013 7.575 12 1 H 0.923 0.061 2.183 2.311 13 1 H 0.923 0.047 2.357 2.401 14 1 H 0.924 0.079 1.989 2.205 15 1 H 0.923 0.058 2.218 2.329 16 1 H 0.924 0.059 2.210 2.325 17 1 H 0.924 0.070 2.088 2.260 18 1 H 0.924 0.058 2.218 2.329 19 1 H 0.924 0.064 2.151 2.294 20 1 H 0.923 0.038 2.470 2.458 21 1 H 0.922 0.031 2.569 2.507 22 1 H 0.924 0.068 2.107 2.270 23 1 H 0.923 0.050 2.314 2.379 24 6 C 3.757 -0.150 23.453 6.905 25 6 C 2.747 0.283 22.201 7.715 26 8 O 0.858 -0.455 22.809 6.403 27 7 N 2.698 -0.183 24.966 7.421 28 6 C 2.903 0.082 26.168 8.388 29 6 C 2.930 -0.051 29.269 8.872 30 6 C 2.915 -0.050 29.236 8.866 31 6 C 2.789 0.161 24.501 8.108 32 9 F 0.786 -0.239 11.650 4.032 33 6 C 2.967 -0.028 28.706 8.788 34 6 C 2.823 0.251 22.799 7.824 35 8 O 0.857 -0.377 21.231 6.178 36 6 C 3.811 -0.096 22.312 6.724 37 6 C 2.980 0.030 27.337 8.576 38 6 C 2.915 -0.067 29.658 8.930 39 6 C 2.883 0.056 26.733 8.476 40 7 N 2.676 -0.165 24.580 7.363 41 6 C 3.370 0.151 21.891 7.316 42 6 C 2.915 -0.079 29.970 8.977 43 6 C 2.927 -0.050 29.254 8.870 44 6 C 3.758 -0.156 23.570 6.922 45 6 C 2.746 0.281 22.245 7.723 46 8 O 0.858 -0.455 22.819 6.405 47 7 N 2.697 -0.155 24.362 7.331 48 6 C 2.899 0.069 26.464 8.435 49 6 C 2.927 -0.059 29.476 8.904 50 6 C 2.915 -0.049 29.224 8.865 51 6 C 2.784 0.156 24.603 8.125 52 9 F 0.787 -0.241 11.672 4.036 53 6 C 2.962 -0.035 28.872 8.814 54 6 C 2.842 0.227 23.234 7.899 55 8 O 0.858 -0.434 22.375 6.342 56 6 C 3.809 -0.087 22.144 6.698 57 6 C 2.995 0.031 27.302 8.571 58 6 C 2.916 -0.068 29.699 8.936 59 6 C 2.880 0.055 26.758 8.480 60 7 N 2.660 -0.190 25.127 7.445 61 6 C 3.351 0.155 22.182 7.419 62 6 C 2.914 -0.081 30.030 8.986 63 6 C 2.934 -0.040 28.997 8.831 64 6 C 3.758 -0.155 23.552 6.919 65 6 C 2.745 0.282 22.227 7.720 66 8 O 0.857 -0.440 22.503 6.360 67 7 N 2.698 -0.154 24.335 7.327 68 6 C 2.899 0.071 26.404 8.425 69 6 C 2.922 -0.046 29.135 8.852 70 6 C 2.916 -0.047 29.159 8.855 71 6 C 2.783 0.160 24.526 8.112 72 9 F 0.787 -0.242 11.677 4.036 73 6 C 2.963 -0.030 28.755 8.796 74 6 C 2.825 0.230 23.188 7.890 75 8 O 0.858 -0.467 23.064 6.439 76 6 C 3.811 -0.084 22.101 6.692 77 6 C 2.978 0.030 27.332 8.576 78 6 C 2.916 -0.076 29.890 8.965 79 6 C 2.894 0.054 26.781 8.485 80 7 N 1.912 -0.251 27.386 7.759 81 6 C 3.020 0.169 24.339 8.092 82 6 C 2.920 -0.078 29.954 8.975 83 6 C 2.939 -0.053 29.324 8.881 84 1 H 0.925 0.079 1.990 2.206 85 1 H 0.925 0.059 2.213 2.326 86 1 H 0.925 0.082 1.961 2.190 87 1 H 0.860 0.237 0.937 1.516 88 1 H 0.926 0.061 2.188 2.313 89 1 H 0.926 0.073 2.055 2.242 90 1 H 0.924 0.088 1.901 2.156 91 1 H 0.924 0.092 1.856 2.130 92 1 H 0.926 0.056 2.245 2.343 93 1 H 0.926 0.061 2.183 2.311 94 1 H 0.926 0.044 2.403 2.424 95 1 H 0.926 0.088 1.897 2.154 96 1 H 0.925 0.079 1.994 2.208 97 1 H 0.925 0.074 2.044 2.236 98 1 H 0.925 0.081 1.970 2.195 99 1 H 0.860 0.194 1.136 1.670 100 1 H 0.926 0.067 2.124 2.279 101 1 H 0.926 0.079 1.991 2.206 102 1 H 0.925 0.077 2.014 2.219 103 1 H 0.924 0.063 2.165 2.301 104 1 H 0.926 0.041 2.434 2.440 105 1 H 0.925 0.045 2.385 2.415 106 1 H 0.926 0.050 2.324 2.384 107 1 H 0.926 0.075 2.033 2.229 108 1 H 0.925 0.079 1.985 2.203 109 1 H 0.925 0.076 2.020 2.223 110 1 H 0.925 0.076 2.022 2.224 111 1 H 0.860 0.189 1.164 1.690 112 1 H 0.926 0.087 1.908 2.160 113 1 H 0.926 0.070 2.089 2.260 114 1 H 0.924 0.069 2.095 2.263 115 1 H 0.924 0.084 1.942 2.179 116 1 H 0.926 0.031 2.572 2.508 117 1 H 0.925 0.028 2.609 2.526 118 1 H 0.926 0.027 2.633 2.538 119 1 H 0.925 0.064 2.156 2.296 120 7 N 2.574 -0.408 30.604 8.216 121 1 H 0.861 0.171 1.265 1.762 122 1 H 0.861 0.171 1.267 1.763 Mol. C6AA /au·bohr⁶ : 194751.295491 Mol. C8AA /au·bohr⁸ : 5118031.537414 Mol. α(0) /au : 693.893895 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 7 N 3.391 -- 41 C 1.260 8 C 1.004 2 Mo 0.789 2 42 Mo 5.713 -- 120 N 1.235 1 N 0.789 11 N 0.781 3 N 0.753 40 N 0.479 60 N 0.461 6 N 0.243 80 N 0.132 3 7 N 3.321 -- 81 C 1.240 4 C 1.003 2 Mo 0.753 4 6 C 3.986 -- 3 N 1.003 5 C 0.990 20 H 0.958 21 H 0.942 5 6 C 3.979 -- 6 N 0.991 4 C 0.990 23 H 0.962 22 H 0.955 6 7 N 3.346 -- 9 C 0.993 5 C 0.991 7 C 0.990 2 Mo 0.243 7 6 C 3.975 -- 6 N 0.990 8 C 0.989 15 H 0.963 14 H 0.961 8 6 C 3.979 -- 1 N 1.004 7 C 0.989 12 H 0.954 13 H 0.953 9 6 C 3.972 -- 6 N 0.993 10 C 0.971 18 H 0.963 19 H 0.962 10 6 C 3.976 -- 11 N 1.008 9 C 0.971 16 H 0.960 17 H 0.950 11 7 N 3.392 -- 61 C 1.265 10 C 1.008 2 Mo 0.781 12 1 H 0.992 -- 8 C 0.954 13 1 H 0.996 -- 8 C 0.953 14 1 H 0.993 -- 7 C 0.961 15 1 H 0.994 -- 7 C 0.963 16 1 H 0.994 -- 10 C 0.960 17 1 H 0.991 -- 10 C 0.950 18 1 H 0.996 -- 9 C 0.963 19 1 H 0.992 -- 9 C 0.962 20 1 H 0.996 -- 4 C 0.958 21 1 H 0.995 -- 4 C 0.942 22 1 H 0.995 -- 5 C 0.955 23 1 H 0.995 -- 5 C 0.962 24 6 C 3.991 -- 25 C 0.990 85 H 0.981 84 H 0.967 86 H 0.960 25 6 C 3.942 -- 26 O 1.677 27 N 1.212 24 C 0.990 26 8 O 1.989 -- 25 C 1.677 27 N 0.156 27 7 N 3.506 -- 25 C 1.212 28 C 1.107 87 H 0.871 26 O 0.156 28 6 C 3.969 -- 43 C 1.374 29 C 1.343 27 N 1.107 29 6 C 3.982 -- 30 C 1.461 28 C 1.343 88 H 0.962 30 6 C 3.986 -- 29 C 1.461 31 C 1.389 89 H 0.963 31 6 C 3.876 -- 30 C 1.389 33 C 1.352 32 F 0.945 32 9 F 1.067 -- 31 C 0.945 33 6 C 3.985 -- 43 C 1.394 31 C 1.352 34 C 0.998 34 6 C 3.903 -- 35 O 1.833 33 C 0.998 36 C 0.972 35 8 O 2.054 -- 34 C 1.833 36 6 C 3.992 -- 37 C 1.007 34 C 0.972 90 H 0.951 91 H 0.935 37 6 C 3.954 -- 42 C 1.446 38 C 1.352 36 C 1.007 38 6 C 3.970 -- 39 C 1.445 37 C 1.352 92 H 0.966 39 6 C 3.954 -- 38 C 1.445 40 N 1.388 93 H 0.952 40 7 N 3.406 -- 39 C 1.388 41 C 1.213 2 Mo 0.479 41 6 C 3.948 -- 42 C 1.280 1 N 1.260 40 N 1.213 42 6 C 3.976 -- 37 C 1.446 41 C 1.280 94 H 0.962 43 6 C 3.980 -- 33 C 1.394 28 C 1.374 95 H 0.954 44 6 C 3.989 -- 45 C 0.989 97 H 0.982 96 H 0.967 98 H 0.962 45 6 C 3.938 -- 46 O 1.685 47 N 1.203 44 C 0.989 46 8 O 2.000 -- 45 C 1.685 47 N 0.161 47 7 N 3.496 -- 45 C 1.203 48 C 1.077 99 H 0.930 46 O 0.161 48 6 C 3.961 -- 63 C 1.402 49 C 1.340 47 N 1.077 49 6 C 3.932 -- 50 C 1.441 48 C 1.340 100 H 0.964 50 6 C 3.981 -- 49 C 1.441 51 C 1.408 101 H 0.963 51 6 C 3.847 -- 50 C 1.408 53 C 1.329 52 F 0.941 52 9 F 1.067 -- 51 C 0.941 53 6 C 3.954 -- 63 C 1.357 51 C 1.329 54 C 1.040 54 6 C 3.832 -- 55 O 1.726 53 C 1.040 56 C 0.961 55 8 O 1.939 -- 54 C 1.726 56 6 C 3.990 -- 57 C 0.988 103 H 0.969 54 C 0.961 102 H 0.957 57 6 C 3.946 -- 62 C 1.446 58 C 1.329 56 C 0.988 58 6 C 3.969 -- 59 C 1.466 57 C 1.329 104 H 0.969 59 6 C 3.957 -- 58 C 1.466 60 N 1.374 105 H 0.954 60 7 N 3.368 -- 59 C 1.374 61 C 1.208 2 Mo 0.461 61 6 C 3.951 -- 62 C 1.279 11 N 1.265 60 N 1.208 62 6 C 3.973 -- 57 C 1.446 61 C 1.279 106 H 0.959 63 6 C 3.954 -- 48 C 1.402 53 C 1.357 107 H 0.958 64 6 C 3.990 -- 65 C 0.988 108 H 0.982 109 H 0.966 110 H 0.964 65 6 C 3.939 -- 66 O 1.701 67 N 1.192 64 C 0.988 66 8 O 2.011 -- 65 C 1.701 67 N 0.160 67 7 N 3.497 -- 65 C 1.192 68 C 1.085 111 H 0.932 66 O 0.160 68 6 C 3.965 -- 83 C 1.398 69 C 1.343 67 N 1.085 69 6 C 3.925 -- 70 C 1.431 68 C 1.343 112 H 0.958 70 6 C 3.982 -- 69 C 1.431 71 C 1.421 113 H 0.965 71 6 C 3.839 -- 70 C 1.421 73 C 1.307 72 F 0.944 72 9 F 1.069 -- 71 C 0.944 73 6 C 3.952 -- 83 C 1.348 71 C 1.307 74 C 1.080 74 6 C 3.821 -- 75 O 1.651 73 C 1.080 76 C 0.988 75 8 O 1.920 -- 74 C 1.651 76 6 C 3.993 -- 77 C 1.011 74 C 0.988 115 H 0.940 114 H 0.940 77 6 C 3.981 -- 82 C 1.466 78 C 1.366 76 C 1.011 78 6 C 3.957 -- 79 C 1.426 77 C 1.366 116 H 0.969 79 6 C 3.978 -- 80 N 1.447 78 C 1.426 117 H 0.961 80 7 N 3.121 -- 79 C 1.447 81 C 1.274 2 Mo 0.132 81 6 C 3.963 -- 80 N 1.274 82 C 1.272 3 N 1.240 82 6 C 3.963 -- 77 C 1.466 81 C 1.272 118 H 0.961 83 6 C 3.940 -- 68 C 1.398 73 C 1.348 119 H 0.960 84 1 H 0.993 -- 24 C 0.967 85 1 H 0.997 -- 24 C 0.981 86 1 H 0.992 -- 24 C 0.960 87 1 H 0.943 -- 27 N 0.871 88 1 H 0.996 -- 29 C 0.962 89 1 H 0.994 -- 30 C 0.963 90 1 H 0.991 -- 36 C 0.951 91 1 H 0.990 -- 36 C 0.935 92 1 H 0.995 -- 38 C 0.966 93 1 H 0.994 -- 39 C 0.952 94 1 H 0.998 -- 42 C 0.962 95 1 H 0.992 -- 43 C 0.954 96 1 H 0.993 -- 44 C 0.967 97 1 H 0.994 -- 44 C 0.982 98 1 H 0.993 -- 44 C 0.962 99 1 H 0.962 -- 47 N 0.930 100 1 H 0.995 -- 49 C 0.964 101 1 H 0.993 -- 50 C 0.963 102 1 H 0.990 -- 56 C 0.957 103 1 H 0.994 -- 56 C 0.969 104 1 H 0.997 -- 58 C 0.969 105 1 H 0.996 -- 59 C 0.954 106 1 H 0.997 -- 62 C 0.959 107 1 H 0.994 -- 63 C 0.958 108 1 H 0.993 -- 64 C 0.982 109 1 H 0.994 -- 64 C 0.966 110 1 H 0.994 -- 64 C 0.964 111 1 H 0.964 -- 67 N 0.932 112 1 H 0.992 -- 69 C 0.958 113 1 H 0.994 -- 70 C 0.965 114 1 H 0.988 -- 76 C 0.940 115 1 H 0.989 -- 76 C 0.940 116 1 H 0.998 -- 78 C 0.969 117 1 H 0.998 -- 79 C 0.961 118 1 H 0.999 -- 82 C 0.961 119 1 H 0.996 -- 83 C 0.960 120 7 N 3.267 -- 2 Mo 1.235 121 H 0.923 122 H 0.923 121 1 H 0.965 -- 120 N 0.923 122 1 H 0.965 -- 120 N 0.923 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 4.707 2.468 0.003 full: 4.641 1.396 0.269 12.337 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -33.480 -42.925 -6.086 70.301 -33.410 39.566 q+dip: -24.609 -34.179 -18.665 70.104 -44.395 43.274 full: -26.684 -34.638 -20.438 68.012 -46.214 47.122 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 1065.9697312 center of mass at/Å : -4.7744071 -0.1091591 5.5664342 moments of inertia/u·Å² : 0.1392221E+05 0.1851403E+05 0.2556827E+05 rotational constants/cm⁻¹ : 0.1210845E-02 0.9105328E-03 0.6593184E-03 * 114 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0450129 2 42 Mo 3 7 N 2.0605262 (max) 3 7 N 4 6 C 1.4484142 4 6 C 5 6 C 1.5282841 5 6 C 6 7 N 1.4513325 6 7 N 7 6 C 1.4559582 1 7 N 8 6 C 1.4397708 7 6 C 8 6 C 1.5316568 6 7 N 9 6 C 1.4563552 9 6 C 10 6 C 1.5394158 2 42 Mo 11 7 N 2.0369826 10 6 C 11 7 N 1.4342164 8 6 C 12 1 H 1.0994535 8 6 C 13 1 H 1.1003496 7 6 C 14 1 H 1.0906863 7 6 C 15 1 H 1.0999092 10 6 C 16 1 H 1.0944999 10 6 C 17 1 H 1.0952527 9 6 C 18 1 H 1.0922498 9 6 C 19 1 H 1.0971249 4 6 C 20 1 H 1.0988663 4 6 C 21 1 H 1.1047928 5 6 C 22 1 H 1.0918282 5 6 C 23 1 H 1.1014694 25 6 C 26 8 O 1.2176949 25 6 C 27 7 N 1.3604452 27 7 N 28 6 C 1.3884406 28 6 C 29 6 C 1.3976460 29 6 C 30 6 C 1.3790407 30 6 C 31 6 C 1.3829595 31 6 C 33 6 C 1.3904851 34 6 C 35 8 O 1.2096901 37 6 C 38 6 C 1.3986477 38 6 C 39 6 C 1.3810841 39 6 C 40 7 N 1.3250821 1 7 N 41 6 C 1.3400950 40 7 N 41 6 C 1.3545576 37 6 C 42 6 C 1.3850127 41 6 C 42 6 C 1.4019605 28 6 C 43 6 C 1.3921522 33 6 C 43 6 C 1.3910485 45 6 C 46 8 O 1.2150940 45 6 C 47 7 N 1.3648040 47 7 N 48 6 C 1.3994229 48 6 C 49 6 C 1.3984480 49 6 C 50 6 C 1.3819377 50 6 C 51 6 C 1.3810686 51 6 C 53 6 C 1.3973208 54 6 C 55 8 O 1.2241393 57 6 C 58 6 C 1.4029847 58 6 C 59 6 C 1.3782077 59 6 C 60 7 N 1.3294516 11 7 N 61 6 C 1.3380189 60 7 N 61 6 C 1.3583644 57 6 C 62 6 C 1.3832601 61 6 C 62 6 C 1.4019950 48 6 C 63 6 C 1.3857552 53 6 C 63 6 C 1.4012724 65 6 C 66 8 O 1.2129655 65 6 C 67 7 N 1.3673784 67 7 N 68 6 C 1.3970531 68 6 C 69 6 C 1.3964621 69 6 C 70 6 C 1.3839241 70 6 C 71 6 C 1.3795045 71 6 C 73 6 C 1.4010111 74 6 C 75 8 O 1.2357632 77 6 C 78 6 C 1.3943219 78 6 C 79 6 C 1.3829881 79 6 C 80 7 N 1.3178039 3 7 N 81 6 C 1.3531128 80 7 N 81 6 C 1.3447210 77 6 C 82 6 C 1.3807268 81 6 C 82 6 C 1.4124512 68 6 C 83 6 C 1.3871308 73 6 C 83 6 C 1.4026483 24 6 C 84 1 H 1.0873296 24 6 C 85 1 H 1.0846277 24 6 C 86 1 H 1.0888601 27 7 N 87 1 H 1.0202191 29 6 C 88 1 H 1.0794891 30 6 C 89 1 H 1.0785667 36 6 C 90 1 H 1.0921912 36 6 C 91 1 H 1.0918401 38 6 C 92 1 H 1.0774464 39 6 C 93 1 H 1.0807089 42 6 C 94 1 H 1.0795343 43 6 C 95 1 H 1.0763995 44 6 C 96 1 H 1.0876457 44 6 C 97 1 H 1.0861874 44 6 C 98 1 H 1.0881763 47 7 N 99 1 H 1.0130724 49 6 C 100 1 H 1.0791083 50 6 C 101 1 H 1.0786172 56 6 C 102 1 H 1.0864719 56 6 C 103 1 H 1.0903011 58 6 C 104 1 H 1.0780316 59 6 C 105 1 H 1.0822318 62 6 C 106 1 H 1.0777295 63 6 C 107 1 H 1.0776133 64 6 C 108 1 H 1.0859037 64 6 C 109 1 H 1.0875307 64 6 C 110 1 H 1.0878201 67 7 N 111 1 H 1.0126942 (min) 69 6 C 112 1 H 1.0763751 70 6 C 113 1 H 1.0786828 76 6 C 114 1 H 1.0934435 76 6 C 115 1 H 1.0912263 78 6 C 116 1 H 1.0783523 79 6 C 117 1 H 1.0840382 82 6 C 118 1 H 1.0787934 83 6 C 119 1 H 1.0812787 2 42 Mo 120 7 N 1.9354581 120 7 N 121 1 H 1.0173489 120 7 N 122 1 H 1.0183191 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0870897 1.1047928 1.0763751 6 C 6 C 33 1.4040246 1.5394158 1.3782077 1 H 7 N 5 1.0163307 1.0202191 1.0126942 6 C 7 N 21 1.3821333 1.4563552 1.3178039 6 C 8 O 6 1.2192245 1.2357632 1.2096901 7 N 42 Mo 4 2.0194950 2.0605262 1.9354581 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -56.23 -16.94 2.59 9.64 13.39 16.04 eigval : 18.59 23.60 25.17 27.67 30.47 35.62 eigval : 37.99 39.12 39.73 45.78 48.23 59.62 eigval : 63.97 66.66 69.91 71.14 71.97 77.16 eigval : 80.66 84.96 90.09 90.69 95.84 97.67 eigval : 104.79 107.12 114.27 115.75 117.94 118.66 eigval : 124.31 125.22 128.21 150.39 151.05 154.26 eigval : 164.91 167.06 171.37 174.85 178.27 181.18 eigval : 191.33 193.19 198.87 207.78 213.44 218.98 eigval : 225.45 238.24 243.31 244.44 248.06 254.11 eigval : 267.36 280.32 290.70 296.51 302.32 305.65 eigval : 307.24 315.38 320.44 328.32 330.56 337.88 eigval : 341.66 342.70 359.39 363.99 364.39 365.85 eigval : 368.66 369.72 378.22 379.56 385.79 392.68 eigval : 395.99 407.66 415.08 431.96 434.27 438.40 eigval : 443.93 476.18 479.59 480.22 482.78 488.88 eigval : 491.01 494.36 494.76 500.12 511.46 513.48 eigval : 523.56 527.35 531.91 539.46 542.36 550.91 eigval : 553.28 554.95 562.58 567.97 569.96 574.17 eigval : 577.82 578.99 580.86 591.42 592.34 597.69 eigval : 614.08 614.26 620.18 624.81 626.69 634.34 eigval : 638.37 640.29 644.24 649.76 660.52 670.90 eigval : 678.07 681.28 697.70 699.28 707.73 714.25 eigval : 718.82 759.14 761.39 765.79 772.55 775.32 eigval : 777.77 786.37 789.65 793.72 798.98 810.57 eigval : 814.07 820.09 824.01 828.83 832.56 847.91 eigval : 849.49 864.51 872.01 874.79 877.48 886.49 eigval : 894.80 897.09 899.67 902.21 903.65 904.79 eigval : 905.66 907.50 908.52 917.83 925.36 936.05 eigval : 948.93 966.30 970.87 972.37 974.46 977.56 eigval : 988.11 990.74 992.55 997.22 998.25 999.68 eigval : 1000.43 1002.74 1007.06 1010.22 1015.26 1026.16 eigval : 1032.39 1036.69 1041.86 1043.64 1057.14 1069.34 eigval : 1070.66 1078.62 1090.24 1100.35 1108.97 1114.38 eigval : 1117.16 1130.00 1130.24 1131.32 1142.37 1146.60 eigval : 1149.50 1154.13 1157.18 1168.51 1172.23 1175.41 eigval : 1181.33 1182.48 1183.91 1188.71 1190.50 1194.53 eigval : 1197.30 1199.60 1208.67 1210.71 1215.13 1224.59 eigval : 1228.83 1229.61 1232.06 1232.42 1235.58 1238.50 eigval : 1244.95 1248.32 1253.59 1255.40 1259.28 1261.98 eigval : 1269.71 1279.16 1286.43 1292.74 1296.52 1302.82 eigval : 1307.43 1319.71 1324.02 1333.24 1334.20 1335.02 eigval : 1335.92 1337.87 1338.16 1340.12 1347.41 1350.21 eigval : 1353.07 1368.01 1369.07 1370.24 1372.47 1398.70 eigval : 1409.22 1414.34 1415.43 1427.46 1431.26 1433.29 eigval : 1434.28 1441.86 1442.64 1443.63 1444.88 1447.11 eigval : 1450.69 1453.18 1456.75 1457.76 1458.35 1458.91 eigval : 1459.54 1460.79 1461.18 1464.88 1465.82 1469.78 eigval : 1471.58 1481.80 1482.89 1519.46 1524.05 1527.28 eigval : 1531.81 1537.45 1544.47 1545.56 1547.78 1555.51 eigval : 1559.64 1568.26 1578.58 1582.79 1587.83 1610.45 eigval : 1691.48 1695.55 1710.96 1717.95 2800.45 2851.10 eigval : 2852.93 2870.87 2882.69 2888.55 2899.34 2919.49 eigval : 2938.12 2956.10 2974.65 2976.13 2984.96 2985.97 eigval : 2992.64 2995.19 3004.12 3022.57 3025.86 3027.44 eigval : 3028.09 3029.51 3032.54 3039.39 3043.16 3056.07 eigval : 3065.20 3068.64 3069.56 3071.27 3075.76 3088.55 eigval : 3091.86 3093.98 3094.15 3098.49 3105.62 3107.80 eigval : 3109.47 3110.28 3111.31 3111.65 3127.86 3135.61 eigval : 3135.88 3233.01 3333.18 3351.22 3392.90 3398.27 reduced masses (amu) 1: 23.68 2: 16.45 3: 13.89 4: 16.33 5: 20.52 6: 17.50 7: 2.73 8: 12.06 9: 12.73 10: 12.86 11: 14.12 12: 13.49 13: 15.54 14: 16.71 15: 14.42 16: 13.58 17: 15.07 18: 13.12 19: 18.49 20: 12.48 21: 13.36 22: 14.59 23: 13.36 24: 12.25 25: 15.59 26: 15.98 27: 13.09 28: 13.49 29: 14.77 30: 12.77 31: 12.20 32: 10.94 33: 15.46 34: 19.32 35: 13.01 36: 1.83 37: 14.98 38: 12.90 39: 13.83 40: 24.39 41: 12.24 42: 16.70 43: 12.05 44: 21.56 45: 12.37 46: 14.80 47: 12.81 48: 13.13 49: 13.25 50: 15.97 51: 12.93 52: 14.11 53: 15.64 54: 13.75 55: 13.65 56: 14.91 57: 17.53 58: 13.23 59: 22.46 60: 15.06 61: 9.50 62: 16.80 63: 27.72 64: 14.69 65: 20.16 66: 14.49 67: 11.94 68: 13.15 69: 18.17 70: 15.36 71: 7.17 72: 12.12 73: 12.11 74: 12.16 75: 15.00 76: 10.65 77: 11.50 78: 17.54 79: 15.62 80: 10.48 81: 11.21 82: 12.28 83: 10.90 84: 10.82 85: 11.94 86: 12.36 87: 11.76 88: 12.04 89: 10.63 90: 10.54 91: 9.33 92: 9.82 93: 12.79 94: 9.84 95: 9.80 96: 10.41 97: 11.53 98: 12.07 99: 11.40 100: 10.93 101: 10.80 102: 11.31 103: 10.68 104: 11.14 105: 10.53 106: 10.96 107: 11.31 108: 10.98 109: 20.65 110: 14.52 111: 10.97 112: 11.38 113: 8.55 114: 9.13 115: 12.12 116: 11.07 117: 9.97 118: 8.71 119: 11.16 120: 11.19 121: 9.33 122: 10.79 123: 11.57 124: 10.31 125: 10.51 126: 4.31 127: 3.49 128: 11.40 129: 11.37 130: 10.71 131: 7.82 132: 11.85 133: 11.84 134: 11.31 135: 11.40 136: 11.40 137: 11.24 138: 12.00 139: 11.84 140: 11.85 141: 11.32 142: 11.61 143: 11.63 144: 10.94 145: 10.73 146: 9.01 147: 2.55 148: 12.45 149: 11.87 150: 9.90 151: 12.75 152: 6.96 153: 5.73 154: 5.55 155: 8.69 156: 4.45 157: 8.69 158: 5.03 159: 6.94 160: 5.71 161: 3.86 162: 3.92 163: 3.83 164: 3.33 165: 6.05 166: 3.25 167: 3.45 168: 7.09 169: 3.54 170: 4.33 171: 6.43 172: 7.20 173: 4.61 174: 9.62 175: 4.20 176: 4.13 177: 3.58 178: 11.11 179: 8.54 180: 11.44 181: 7.33 182: 8.54 183: 11.18 184: 10.78 185: 9.05 186: 11.22 187: 9.00 188: 11.44 189: 11.29 190: 9.48 191: 7.36 192: 5.61 193: 5.86 194: 6.47 195: 7.10 196: 7.72 197: 6.49 198: 9.10 199: 7.46 200: 7.56 201: 8.60 202: 8.33 203: 7.32 204: 7.24 205: 8.69 206: 5.33 207: 3.71 208: 9.01 209: 8.96 210: 8.20 211: 7.64 212: 6.22 213: 5.76 214: 2.19 215: 5.18 216: 4.98 217: 5.63 218: 4.43 219: 5.57 220: 5.70 221: 7.76 222: 7.28 223: 5.43 224: 3.96 225: 7.15 226: 5.50 227: 6.01 228: 5.04 229: 5.86 230: 7.53 231: 6.98 232: 6.65 233: 3.31 234: 5.22 235: 3.80 236: 3.95 237: 4.31 238: 4.25 239: 4.52 240: 6.42 241: 5.11 242: 5.74 243: 7.52 244: 6.27 245: 6.31 246: 6.46 247: 7.03 248: 9.54 249: 7.93 250: 4.59 251: 9.15 252: 10.72 253: 11.18 254: 4.72 255: 4.83 256: 9.26 257: 9.43 258: 11.40 259: 6.76 260: 11.59 261: 10.99 262: 10.46 263: 4.46 264: 7.88 265: 7.29 266: 3.29 267: 3.24 268: 4.75 269: 10.16 270: 10.51 271: 9.81 272: 6.00 273: 5.19 274: 9.01 275: 9.17 276: 4.93 277: 8.47 278: 2.35 279: 5.41 280: 2.36 281: 3.85 282: 2.74 283: 9.02 284: 3.29 285: 3.78 286: 3.71 287: 3.92 288: 2.21 289: 2.30 290: 4.96 291: 5.89 292: 7.24 293: 9.46 294: 10.12 295: 10.64 296: 2.95 297: 2.50 298: 5.60 299: 8.22 300: 11.86 301: 11.89 302: 11.44 303: 11.58 304: 11.60 305: 11.48 306: 11.29 307: 11.55 308: 11.64 309: 11.79 310: 11.84 311: 11.85 312: 12.89 313: 13.43 314: 13.26 315: 13.18 316: 13.20 317: 1.77 318: 1.95 319: 1.72 320: 1.73 321: 1.47 322: 1.62 323: 1.74 324: 1.87 325: 1.56 326: 1.80 327: 1.74 328: 1.98 329: 1.50 330: 1.72 331: 1.73 332: 1.66 333: 1.72 334: 1.84 335: 1.90 336: 1.79 337: 1.88 338: 1.53 339: 1.55 340: 1.77 341: 1.52 342: 1.80 343: 1.74 344: 1.81 345: 1.74 346: 1.81 347: 1.82 348: 1.83 349: 1.81 350: 1.83 351: 1.81 352: 1.82 353: 1.85 354: 1.88 355: 1.83 356: 1.82 357: 1.85 358: 1.86 359: 1.83 360: 1.86 361: 1.84 362: 1.88 363: 1.59 364: 2.00 365: 1.83 366: 1.83 IR intensities (km·mol⁻¹) 1:102.77 2: 0.92 3: 18.41 4: 15.03 5: 6.58 6: 38.64 7: 16.68 8:366.03 9: 51.60 10: 6.42 11: 25.77 12: 32.67 13: 9.00 14: 78.92 15: 23.75 16: 12.25 17: 54.52 18: 4.44 19: 12.35 20: 4.89 21: 83.70 22: 4.35 23: 48.86 24: 7.24 25: 27.13 26: 5.69 27: 28.73 28: 7.38 29: 2.59 30:121.17 31:499.26 32: 30.17 33: 67.35 34: 8.67 35: 54.42 36: 1.72 37: 42.18 38: 19.04 39: 14.75 40: 35.97 41: 10.83 42: 31.07 43: 14.72 44: 38.71 45: 20.85 46: 2.83 47: 8.97 48: 6.01 49: 88.10 50: 14.26 51: 34.66 52:100.88 53: 41.72 54: 9.10 55: 14.36 56: 17.85 57: 15.13 58: 26.77 59: 56.05 60: 82.84 61: 69.09 62: 1.56 63: 78.06 64: 76.28 65: 94.89 66: 22.49 67: 21.48 68:128.90 69: 43.04 70:119.97 71: 73.66 72: 83.81 73: 71.43 74: 26.25 75: 58.54 76: 22.18 77: 6.09 78: 71.63 79: 24.01 80: 40.31 81: 12.96 82: 29.01 83:168.27 84:130.60 85: 43.65 86: 82.80 87: 21.21 88: 21.02 89: 90.57 90: 82.11 91:230.81 92: 12.38 93: 9.11 94:143.89 95: 63.73 96: 52.63 97: 3.58 98:118.10 99:364.90 100: 12.79 101: 19.31 102: 54.47 103: 89.29 104: 19.97 105:147.71 106:112.35 107: 30.98 108: 13.91 109:174.59 110:263.02 111: 26.57 112: 86.90 113:123.73 114:124.42 115: 34.48 116: 3.87 117: 91.71 118: 86.38 119: 19.36 120:104.70 121: 97.71 122: 10.14 123:133.30 124: 8.75 125: 57.79 126:235.96 127:140.32 128: 39.62 129: 7.75 130: 61.64 131: 42.92 132: 1.00 133: 86.83 134: 17.03 135:126.70 136: 61.64 137: 3.21 138: 23.03 139:143.15 140: 6.54 141: 49.44 142: 30.20 143: 30.31 144: 30.65 145: 81.76 146:203.33 147:136.47 148:375.28 149:474.61 150:317.48 151: 84.57 152:108.81 153: 95.26 154:553.82 155:514.96 156: 92.22 157: 22.08 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249:406.21 250:190.10 251: 53.52 252: 76.39 253: 34.11 254:178.40 255:102.78 256:136.17 257: 69.62 258: 32.53 259:430.18 260: 0.75 261:677.20 262: 34.76 263: 39.36 264:****** 265:439.82 266: 62.16 267:498.82 268:398.42 269:550.64 270:673.37 271:****** 272:190.29 273:120.04 274:393.27 275:403.04 276:192.41 277:313.55 278: 26.50 279:789.19 280:490.34 281:280.05 282:100.56 283: 59.66 284:542.56 285:328.77 286: 10.68 287:391.15 288:834.37 289:388.83 290:152.06 291:677.42 292:373.81 293:367.59 294: 80.63 295:734.35 296:****** 297:464.88 298:****** 299:****** 300:173.50 301:128.04 302:239.28 303: 22.72 304: 35.69 305:198.08 306:****** 307:182.54 308:198.42 309:205.56 310: 5.25 311:623.54 312:****** 313:****** 314:****** 315:330.10 316:895.06 317:****** 318:690.59 319:416.30 320:279.33 321:257.25 322:533.61 323:372.97 324:113.12 325:****** 326: 35.20 327:****** 328:262.92 329: 80.73 330:151.14 331:****** 332: 2.26 333: 73.80 334:161.81 335: 55.24 336:570.11 337: 12.41 338:354.30 339: 21.68 340:135.02 341: 70.68 342:254.16 343: 65.66 344: 4.33 345:385.91 346:554.66 347: 56.81 348:360.16 349: 50.15 350:280.23 351:101.26 352: 66.68 353:419.22 354: 76.13 355: 4.53 356:198.35 357:111.01 358: 5.40 359: 57.32 360:387.45 361: 37.49 362:588.49 363:375.57 364:516.97 365:230.29 366: 48.84 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 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0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 2 16.936548070641617 ................................................... : SETUP : :.................................................: : # frequencies 359 : : # imaginary freq. 1 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 16.94 -2.07642 ( 1.30%) -1.37723 ( 98.70%) -1.38632 2 2.59 -3.18786 ( 0.00%) -1.93295 (100.00%) -1.93296 3 9.64 -2.41042 ( 0.14%) -1.54427 ( 99.86%) -1.54547 4 13.39 -2.21549 ( 0.51%) -1.44679 ( 99.49%) -1.45073 5 16.04 -2.10851 ( 1.05%) -1.39328 ( 98.95%) -1.40078 6 18.59 -2.02114 ( 1.88%) -1.34958 ( 98.12%) -1.36218 7 23.60 -1.88005 ( 4.73%) -1.27897 ( 95.27%) -1.30739 8 25.17 -1.84186 ( 6.04%) -1.25985 ( 93.96%) -1.29498 9 27.67 -1.78578 ( 8.58%) -1.23178 ( 91.42%) -1.27931 10 30.47 -1.72884 ( 12.12%) -1.20326 ( 87.88%) -1.26696 11 35.62 -1.63656 ( 20.48%) -1.15702 ( 79.52%) -1.25522 12 37.99 -1.59840 ( 25.00%) -1.13790 ( 75.00%) -1.25304 13 39.12 -1.58114 ( 27.26%) -1.12924 ( 72.74%) -1.25242 14 39.73 -1.57195 ( 28.51%) -1.12463 ( 71.49%) -1.25216 15 45.78 -1.48832 ( 41.27%) -1.08267 ( 58.73%) -1.25009 16 48.23 -1.45752 ( 46.41%) -1.06720 ( 53.59%) -1.24834 17 59.62 -1.33268 ( 66.90%) -1.00444 ( 33.10%) -1.22403 18 63.97 -1.29125 ( 72.82%) -0.98357 ( 27.18%) -1.20762 19 66.66 -1.26700 ( 75.96%) -0.97134 ( 24.04%) -1.19592 20 69.91 -1.23904 ( 79.26%) -0.95723 ( 20.74%) -1.18061 21 71.14 -1.22880 ( 80.39%) -0.95206 ( 19.61%) -1.17453 22 71.97 -1.22200 ( 81.11%) -0.94863 ( 18.89%) -1.17036 23 77.16 -1.18126 ( 85.01%) -0.92804 ( 14.99%) -1.14329 24 80.66 -1.15522 ( 87.14%) -0.91486 ( 12.86%) -1.12431 25 84.96 -1.12489 ( 89.29%) -0.89949 ( 10.71%) -1.10075 26 90.09 -1.09069 ( 91.33%) -0.88214 ( 8.67%) -1.07262 27 90.69 -1.08678 ( 91.54%) -0.88015 ( 8.46%) -1.06930 28 95.84 -1.05460 ( 93.10%) -0.86379 ( 6.90%) -1.04144 29 97.67 -1.04358 ( 93.57%) -0.85818 ( 6.43%) -1.03167 30 104.79 -1.00275 ( 95.07%) -0.83735 ( 4.93%) -0.99459 31 107.12 -0.99000 ( 95.47%) -0.83084 ( 4.53%) -0.98278 32 114.27 -0.95262 ( 96.46%) -0.81170 ( 3.54%) -0.94764 33 115.75 -0.94516 ( 96.64%) -0.80787 ( 3.36%) -0.94054 34 117.94 -0.93436 ( 96.87%) -0.80233 ( 3.13%) -0.93023 35 118.66 -0.93084 ( 96.94%) -0.80052 ( 3.06%) -0.92686 36 124.31 -0.90408 ( 97.45%) -0.78675 ( 2.55%) -0.90109 37 125.22 -0.89985 ( 97.52%) -0.78457 ( 2.48%) -0.89699 38 128.21 -0.88632 ( 97.74%) -0.77760 ( 2.26%) -0.88387 39 150.39 -0.79527 ( 98.79%) -0.73033 ( 1.21%) -0.79448 40 151.05 -0.79279 ( 98.81%) -0.72904 ( 1.19%) -0.79203 41 154.26 -0.78086 ( 98.91%) -0.72280 ( 1.09%) -0.78022 42 164.91 -0.74319 ( 99.16%) -0.70302 ( 0.84%) -0.74286 43 167.06 -0.73591 ( 99.20%) -0.69917 ( 0.80%) -0.73561 44 171.37 -0.72164 ( 99.28%) -0.69163 ( 0.72%) -0.72142 45 174.85 -0.71039 ( 99.34%) -0.68568 ( 0.66%) -0.71023 46 178.27 -0.69960 ( 99.38%) -0.67995 ( 0.62%) -0.69948 47 181.18 -0.69058 ( 99.42%) -0.67515 ( 0.58%) -0.69049 48 191.33 -0.66036 ( 99.54%) -0.65899 ( 0.46%) -0.66035 49 193.19 -0.65502 ( 99.55%) -0.65613 ( 0.45%) -0.65503 50 198.87 -0.63908 ( 99.60%) -0.64754 ( 0.40%) -0.63912 51 207.78 -0.61511 ( 99.67%) -0.63457 ( 0.33%) -0.61518 52 213.44 -0.60048 ( 99.70%) -0.62660 ( 0.30%) -0.60056 53 218.98 -0.58662 ( 99.73%) -0.61902 ( 0.27%) -0.58671 54 225.45 -0.57092 ( 99.76%) -0.61039 ( 0.24%) -0.57102 55 238.24 -0.54143 ( 99.81%) -0.59404 ( 0.19%) -0.54153 56 243.31 -0.53027 ( 99.82%) -0.58780 ( 0.18%) -0.53038 57 244.44 -0.52782 ( 99.83%) -0.58643 ( 0.17%) -0.52793 58 248.06 -0.52007 ( 99.84%) -0.58208 ( 0.16%) -0.52017 59 254.11 -0.50741 ( 99.85%) -0.57493 ( 0.15%) -0.50752 60 267.36 -0.48098 ( 99.88%) -0.55988 ( 0.12%) -0.48108 61 280.32 -0.45668 ( 99.90%) -0.54585 ( 0.10%) -0.45677 62 290.70 -0.43824 ( 99.91%) -0.53508 ( 0.09%) -0.43832 63 296.51 -0.42829 ( 99.92%) -0.52922 ( 0.08%) -0.42838 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.734E+35 41576.631 241.943 267.209 ROT 0.196E+09 888.752 2.981 40.926 INT 0.144E+44 42465.383 244.924 308.135 TR 0.337E+29 1481.254 4.968 46.751 TOT 43946.6368 249.8923 354.8856 1484.8414 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.700334E-01 0.988469E+00 0.168618E+00 0.819851E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -207.037367454002 Eh :: ::.................................................:: :: total energy -207.857218723371 Eh :: :: zero point energy 0.918435453768 Eh :: :: G(RRHO) w/o ZPVE -0.098584184400 Eh :: :: G(RRHO) contrib. 0.819851269368 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 2 significant imaginary frequencies writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -207.857218723371 Eh | | TOTAL ENTHALPY -206.868749846020 Eh | | TOTAL FREE ENERGY -207.037367454002 Eh | | GRADIENT NORM 0.000908091982 Eh/α | | HOMO-LUMO GAP 0.064684184432 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -8- hessian_numhess: Hessian element 224 96 is not symmetric: 1.155282E-02 9.718253E-05 -7- hessian_numhess: Hessian element 221 96 is not symmetric: -1.512104E-02 -2.520772E-04 -6- hessian_numhess: Hessian element 221 16 is not symmetric: -1.265402E-02 -2.224798E-03 -5- hessian_numhess: Hessian element 160 96 is not symmetric: -1.081160E-02 4.818459E-04 -4- hessian_numhess: Hessian element 96 224 is not symmetric: 9.718253E-05 1.155282E-02 -3- hessian_numhess: Hessian element 96 221 is not symmetric: -2.520772E-04 -1.512104E-02 -2- hessian_numhess: Hessian element 96 160 is not symmetric: 4.818459E-04 -1.081160E-02 -1- hessian_numhess: Hessian element 16 221 is not symmetric: -2.224798E-03 -1.265402E-02 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:30.281 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 20.682 sec * cpu-time: 0 d, 0 h, 14 min, 51.036 sec * ratio c/w: 11.044 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.691 sec * cpu-time: 0 d, 0 h, 0 min, 8.263 sec * ratio c/w: 11.959 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 22.815 sec * cpu-time: 0 d, 0 h, 3 min, 56.920 sec * ratio c/w: 10.384 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 56.210 sec * cpu-time: 0 d, 0 h, 10 min, 43.147 sec * ratio c/w: 11.442 speedup