----------------------------------------------------------- | ===================== | | 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 12:27:10.564 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 2 --ohess -- orca.xyz hostname : node314 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 111111111111111111111111111111111111111111111112222 # atoms in fragment 1/2: 119 4 fragment masses (1/2) : 1049.95 17.03 CMA distance (Bohr) : 10.118 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 345 : : # atomic orbitals 344 : : # shells 196 : : # 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 -209.1275745 -0.209128E+03 0.636E+00 1.42 0.0 T 2 -207.6221120 0.150546E+01 0.727E+00 0.02 1.0 T 3 -210.5317072 -0.290960E+01 0.237E+00 1.30 1.0 T 4 -210.5657269 -0.340198E-01 0.197E+00 0.30 1.0 T 5 -210.6016356 -0.359087E-01 0.154E+00 0.29 1.0 T 6 -210.6171424 -0.155067E-01 0.380E-01 0.43 1.0 T 7 -210.6287321 -0.115898E-01 0.180E-01 0.18 1.0 T 8 -210.6294287 -0.696582E-03 0.104E-01 0.26 1.0 T 9 -210.6295376 -0.108853E-03 0.552E-02 0.20 1.0 T 10 -210.6295815 -0.439245E-04 0.375E-02 0.24 1.0 T 11 -210.6296264 -0.448953E-04 0.132E-02 0.21 1.0 T 12 -210.6296355 -0.911723E-05 0.900E-03 0.22 1.0 T 13 -210.6296364 -0.890444E-06 0.314E-03 0.21 2.9 T 14 -210.6296362 0.155364E-06 0.262E-03 0.21 3.4 T 15 -210.6296365 -0.289387E-06 0.102E-03 0.21 8.8 T 16 -210.6296366 -0.224277E-07 0.533E-04 0.21 16.9 T 17 -210.6296366 -0.100740E-07 0.200E-04 0.21 45.1 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8485279 -23.0896 ... ... ... ... 181 2.0000 -0.4107768 -11.1778 182 2.0000 -0.3918356 -10.6624 183 2.0000 -0.3915589 -10.6549 184 2.0000 -0.3860011 -10.5036 185 2.0000 -0.3838538 -10.4452 186 1.0000 -0.3349270 -9.1138 187 0.9844 -0.3285534 -8.9404 (HOMO) 188 0.0156 -0.3206771 -8.7261 (LUMO) 189 -0.3080379 -8.3821 190 -0.3056395 -8.3169 191 -0.2853257 -7.7641 192 -0.2777936 -7.5591 ... ... ... 344 1.5041649 40.9304 ------------------------------------------------------------- HL-Gap 0.0078763 Eh 0.2143 eV Fermi-level -0.3419791 Eh -9.3057 eV transition dipole moment (au) for excitation: 186 187 X Y Z -0.0843 0.4609 0.3094 total (au/Debye): 0.561 1.427 dE (eV) : 0.173 oscillator strength : 0.18944E-02 SCC (total) 0 d, 0 h, 0 min, 0.538 sec SCC setup ... 0 min, 0.005 sec ( 0.890%) Dispersion ... 0 min, 0.006 sec ( 1.058%) classical contributions ... 0 min, 0.000 sec ( 0.062%) integral evaluation ... 0 min, 0.017 sec ( 3.110%) iterations ... 0 min, 0.346 sec ( 64.368%) molecular gradient ... 0 min, 0.082 sec ( 15.145%) printout ... 0 min, 0.083 sec ( 15.355%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -208.016907136686 Eh :: :: total w/o Gsasa/hb -207.960775136019 Eh :: :: gradient norm 0.092477469437 Eh/a0 :: :: HOMO-LUMO gap 0.214325551365 eV :: ::.................................................:: :: SCC energy -210.629636569912 Eh :: :: -> isotropic ES 0.369369890126 Eh :: :: -> anisotropic ES -0.006772701644 Eh :: :: -> anisotropic XC 0.080464814552 Eh :: :: -> dispersion -0.179194827280 Eh :: :: -> Gsolv -0.116291288075 Eh :: :: -> Gelec -0.060159287408 Eh :: :: -> Gsasa -0.060655880538 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.601449816115 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000003 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 369 : : ANC micro-cycles 20 : : degrees of freedom 363 : :.................................................: : 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 1.0016280238532703E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010033 0.010077 0.010112 0.010135 0.010188 0.010272 0.010356 0.010384 0.010425 0.010480 0.010589 Highest eigenvalues 2.109288 2.113915 2.141862 2.229254 2.245792 2.249447 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -210.6296366 -0.210630E+03 0.113E-04 0.21 0.0 T 2 -210.6296366 0.835769E-09 0.203E-04 0.21 44.4 T 3 -210.6296366 -0.130015E-08 0.464E-05 0.21 194.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.081 sec * total energy : -208.0169071 Eh change -0.1125414E-08 Eh gradient norm : 0.0924784 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4208503 α lambda -0.2078795E-01 maximum displ.: 0.1042068 α in ANC's #54, #44, #80, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -210.7599934 -0.210760E+03 0.176E-01 0.23 0.0 T 2 -210.7599374 0.560285E-04 0.229E-01 0.28 1.0 T 3 -210.7604143 -0.476935E-03 0.787E-02 0.24 1.0 T 4 -210.7603718 0.425042E-04 0.674E-02 0.23 1.0 T 5 -210.7604305 -0.586886E-04 0.263E-02 0.24 1.0 T 6 -210.7604429 -0.123928E-04 0.619E-03 0.24 1.5 T 7 -210.7604439 -0.106554E-05 0.425E-03 0.24 2.1 T 8 -210.7604440 -0.358328E-07 0.226E-03 0.24 4.0 T 9 -210.7604441 -0.799796E-07 0.102E-03 0.24 8.9 T 10 -210.7604441 -0.139675E-07 0.710E-04 0.24 12.7 T 11 -210.7604441 -0.329121E-08 0.328E-04 0.24 27.5 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.080 sec * total energy : -208.0313181 Eh change -0.1441095E-01 Eh gradient norm : 0.0337851 Eh/α predicted -0.1224664E-01 ( -15.02%) displ. norm : 0.4490787 α lambda -0.7538504E-02 maximum displ.: 0.1392199 α in ANC's #44, #66, #54, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -210.8297362 -0.210830E+03 0.152E-01 0.20 0.0 T 2 -210.8294000 0.336240E-03 0.240E-01 0.30 1.0 T 3 -210.8302248 -0.824840E-03 0.543E-02 0.25 1.0 T 4 -210.8301061 0.118699E-03 0.599E-02 0.21 1.0 T 5 -210.8302346 -0.128487E-03 0.251E-02 0.24 1.0 T 6 -210.8302488 -0.141682E-04 0.608E-03 0.24 1.5 T 7 -210.8302494 -0.632468E-06 0.368E-03 0.23 2.4 T 8 -210.8302501 -0.690527E-06 0.214E-03 0.24 4.2 T 9 -210.8302502 -0.143484E-06 0.136E-03 0.24 6.6 T 10 -210.8302503 -0.367760E-07 0.570E-04 0.24 15.8 T 11 -210.8302503 -0.261588E-08 0.336E-04 0.24 26.9 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.080 sec * total energy : -208.0363760 Eh change -0.5057883E-02 Eh gradient norm : 0.0133103 Eh/α predicted -0.4529405E-02 ( -10.45%) displ. norm : 0.4574738 α lambda -0.3128138E-02 maximum displ.: 0.1376715 α in ANC's #44, #27, #30, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -210.8443568 -0.210844E+03 0.137E-01 0.17 0.0 T 2 -210.8436143 0.742537E-03 0.243E-01 0.32 1.0 T 3 -210.8448325 -0.121825E-02 0.371E-02 0.24 1.0 T 4 -210.8447049 0.127606E-03 0.516E-02 0.18 1.0 T 5 -210.8448524 -0.147495E-03 0.209E-02 0.21 1.0 T 6 -210.8448611 -0.865034E-05 0.848E-03 0.22 1.1 T 7 -210.8448620 -0.931153E-06 0.299E-03 0.22 3.0 T 8 -210.8448624 -0.435448E-06 0.179E-03 0.22 5.0 T 9 -210.8448624 0.639039E-08 0.135E-03 0.22 6.7 T 10 -210.8448625 -0.501865E-07 0.573E-04 0.22 15.7 T 11 -210.8448625 -0.303362E-08 0.388E-04 0.22 23.2 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.081 sec * total energy : -208.0387610 Eh change -0.2385053E-02 Eh gradient norm : 0.0136886 Eh/α predicted -0.1891424E-02 ( -20.70%) displ. norm : 0.5461573 α lambda -0.2476975E-02 maximum displ.: 0.1818633 α in ANC's #27, #30, #44, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -210.8441226 -0.210844E+03 0.147E-01 0.12 0.0 T 2 -210.8422210 0.190159E-02 0.276E-01 0.39 1.0 T 3 -210.8450824 -0.286141E-02 0.557E-02 0.26 1.0 T 4 -210.8452018 -0.119392E-03 0.387E-02 0.17 1.0 T 5 -210.8452738 -0.719225E-04 0.395E-02 0.20 1.0 T 6 -210.8452899 -0.161055E-04 0.210E-02 0.18 1.0 T 7 -210.8452974 -0.757387E-05 0.530E-03 0.19 1.7 T 8 -210.8452998 -0.234083E-05 0.251E-03 0.19 3.6 T 9 -210.8452997 0.355010E-07 0.190E-03 0.19 4.8 T 10 -210.8452998 -0.942626E-07 0.115E-03 0.19 7.8 T 11 -210.8452999 -0.947264E-07 0.424E-04 0.19 21.3 T 12 -210.8452999 -0.800949E-08 0.193E-04 0.19 46.8 T SCC iter. ... 0 min, 0.243 sec gradient ... 0 min, 0.081 sec * total energy : -208.0406507 Eh change -0.1889638E-02 Eh gradient norm : 0.0123389 Eh/α predicted -0.1607916E-02 ( -14.91%) displ. norm : 0.5449770 α lambda -0.1709969E-02 maximum displ.: 0.1848194 α in ANC's #27, #9, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -210.8391684 -0.210839E+03 0.122E-01 0.11 0.0 T 2 -210.8369242 0.224422E-02 0.245E-01 0.38 1.0 T 3 -210.8399183 -0.299409E-02 0.633E-02 0.25 1.0 T 4 -210.8402578 -0.339488E-03 0.303E-02 0.16 1.0 T 5 -210.8402993 -0.415782E-04 0.200E-02 0.16 1.0 T 6 -210.8402871 0.122221E-04 0.161E-02 0.16 1.0 T 7 -210.8403037 -0.166009E-04 0.633E-03 0.17 1.4 T 8 -210.8403044 -0.648607E-06 0.202E-03 0.17 4.5 T 9 -210.8403044 -0.544418E-07 0.143E-03 0.17 6.3 T 10 -210.8403044 0.490514E-07 0.106E-03 0.17 8.5 T 11 -210.8403045 -0.897607E-07 0.398E-04 0.17 22.7 T 12 -210.8403045 -0.687606E-09 0.276E-04 0.17 32.6 T SCC iter. ... 0 min, 0.243 sec gradient ... 0 min, 0.081 sec * total energy : -208.0419588 Eh change -0.1308147E-02 Eh gradient norm : 0.0088614 Eh/α predicted -0.1108919E-02 ( -15.23%) displ. norm : 0.5263107 α lambda -0.1214242E-02 maximum displ.: 0.1649998 α in ANC's #9, #27, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -210.8379093 -0.210838E+03 0.898E-02 0.11 0.0 T 2 -210.8358845 0.202483E-02 0.192E-01 0.33 1.0 T 3 -210.8382409 -0.235648E-02 0.621E-02 0.22 1.0 T 4 -210.8386474 -0.406412E-03 0.289E-02 0.14 1.0 T 5 -210.8386417 0.561903E-05 0.321E-02 0.14 1.0 T 6 -210.8386905 -0.487992E-04 0.866E-03 0.15 1.0 T 7 -210.8386922 -0.171110E-05 0.403E-03 0.15 2.2 T 8 -210.8386935 -0.128712E-05 0.156E-03 0.15 5.8 T 9 -210.8386935 -0.308978E-08 0.784E-04 0.15 11.5 T 10 -210.8386935 0.380791E-08 0.590E-04 0.15 15.3 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.080 sec * total energy : -208.0428981 Eh change -0.9392570E-03 Eh gradient norm : 0.0068689 Eh/α predicted -0.7753023E-03 ( -17.46%) displ. norm : 0.5194172 α lambda -0.9293515E-03 maximum displ.: 0.1815656 α in ANC's #4, #9, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -210.8393876 -0.210839E+03 0.564E-02 0.12 0.0 T 2 -210.8385282 0.859453E-03 0.103E-01 0.23 1.0 T 3 -210.8395064 -0.978263E-03 0.314E-02 0.16 1.0 T 4 -210.8391570 0.349425E-03 0.539E-02 0.11 1.0 T 5 -210.8395535 -0.396439E-03 0.242E-02 0.15 1.0 T 6 -210.8395418 0.116682E-04 0.142E-02 0.15 1.0 T 7 -210.8395635 -0.217407E-04 0.582E-03 0.15 1.5 T 8 -210.8395678 -0.423496E-05 0.191E-03 0.14 4.7 T 9 -210.8395679 -0.933636E-07 0.849E-04 0.14 10.6 T 10 -210.8395679 -0.105366E-07 0.596E-04 0.14 15.1 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.081 sec * total energy : -208.0436295 Eh change -0.7314259E-03 Eh gradient norm : 0.0065726 Eh/α predicted -0.5900558E-03 ( -19.33%) displ. norm : 0.5244522 α lambda -0.7680539E-03 maximum displ.: 0.2100606 α in ANC's #4, #9, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -210.8428171 -0.210843E+03 0.500E-02 0.12 0.0 T 2 -210.8425000 0.317047E-03 0.637E-02 0.18 1.0 T 3 -210.8427287 -0.228707E-03 0.537E-02 0.12 1.0 T 4 -210.8427907 -0.619924E-04 0.307E-02 0.12 1.0 T 5 -210.8428658 -0.750714E-04 0.109E-02 0.14 1.0 T 6 -210.8428684 -0.263340E-05 0.475E-03 0.14 1.9 T 7 -210.8428688 -0.351070E-06 0.242E-03 0.14 3.7 T 8 -210.8428692 -0.388755E-06 0.967E-04 0.14 9.3 T 9 -210.8428692 0.941552E-08 0.715E-04 0.14 12.6 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.081 sec * total energy : -208.0442512 Eh change -0.6216875E-03 Eh gradient norm : 0.0062340 Eh/α predicted -0.4896633E-03 ( -21.24%) displ. norm : 0.5562543 α lambda -0.6976817E-03 maximum displ.: 0.2466379 α in ANC's #4, #9, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -210.8456465 -0.210846E+03 0.545E-02 0.14 0.0 T 2 -210.8455560 0.905064E-04 0.603E-02 0.12 1.0 T 3 -210.8455126 0.433664E-04 0.565E-02 0.16 1.0 T 4 -210.8455545 -0.418871E-04 0.453E-02 0.12 1.0 T 5 -210.8456569 -0.102431E-03 0.113E-02 0.14 1.0 T 6 -210.8456639 -0.700699E-05 0.347E-03 0.13 2.6 T 7 -210.8456641 -0.158163E-06 0.219E-03 0.14 4.1 T 8 -210.8456644 -0.312136E-06 0.106E-03 0.14 8.5 T 9 -210.8456644 -0.854172E-08 0.502E-04 0.14 18.0 T 10 -210.8456644 -0.412015E-08 0.283E-04 0.14 31.9 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.081 sec * total energy : -208.0448225 Eh change -0.5713077E-03 Eh gradient norm : 0.0057866 Eh/α predicted -0.4568016E-03 ( -20.04%) displ. norm : 0.5643924 α lambda -0.6381801E-03 maximum displ.: 0.2651232 α in ANC's #4, #9, #1, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -210.8480889 -0.210848E+03 0.555E-02 0.14 0.0 T 2 -210.8480302 0.587782E-04 0.605E-02 0.13 1.0 T 3 -210.8480030 0.271999E-04 0.519E-02 0.15 1.0 T 4 -210.8479480 0.549933E-04 0.521E-02 0.12 1.0 T 5 -210.8480744 -0.126405E-03 0.173E-02 0.14 1.0 T 6 -210.8481015 -0.271650E-04 0.237E-03 0.14 3.8 T 7 -210.8481014 0.126409E-06 0.228E-03 0.14 4.0 T 8 -210.8481019 -0.519400E-06 0.101E-03 0.14 8.9 T 9 -210.8481020 -0.326837E-07 0.484E-04 0.14 18.6 T 10 -210.8481020 -0.216913E-07 0.285E-04 0.14 31.6 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.081 sec * total energy : -208.0453658 Eh change -0.5433249E-03 Eh gradient norm : 0.0055936 Eh/α predicted -0.4207375E-03 ( -22.56%) displ. norm : 0.6232246 α lambda -0.6758625E-03 maximum displ.: 0.2981797 α in ANC's #4, #1, #9, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -210.8483617 -0.210848E+03 0.664E-02 0.15 0.0 T 2 -210.8478987 0.462921E-03 0.104E-01 0.11 1.0 T 3 -210.8481787 -0.279924E-03 0.663E-02 0.17 1.0 T 4 -210.8483844 -0.205723E-03 0.366E-02 0.13 1.0 T 5 -210.8483852 -0.804618E-06 0.157E-02 0.14 1.0 T 6 -210.8483964 -0.112034E-04 0.426E-03 0.14 2.1 T 7 -210.8483978 -0.138056E-05 0.291E-03 0.14 3.1 T 8 -210.8483989 -0.110565E-05 0.915E-04 0.14 9.9 T 9 -210.8483989 -0.586670E-07 0.450E-04 0.14 20.0 T 10 -210.8483989 -0.503695E-08 0.309E-04 0.14 29.2 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.081 sec * total energy : -208.0459556 Eh change -0.5897867E-03 Eh gradient norm : 0.0058381 Eh/α predicted -0.4691872E-03 ( -20.45%) displ. norm : 0.6877620 α lambda -0.7288319E-03 maximum displ.: 0.3293971 α in ANC's #4, #1, #12, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -210.8478625 -0.210848E+03 0.759E-02 0.14 0.0 T 2 -210.8478348 0.276311E-04 0.947E-02 0.14 1.0 T 3 -210.8478813 -0.464403E-04 0.376E-02 0.14 1.0 T 4 -210.8478718 0.948874E-05 0.308E-02 0.15 1.0 T 5 -210.8478662 0.562367E-05 0.125E-02 0.13 1.0 T 6 -210.8478843 -0.181185E-04 0.699E-03 0.14 1.3 T 7 -210.8478867 -0.246076E-05 0.246E-03 0.14 3.7 T 8 -210.8478871 -0.348210E-06 0.115E-03 0.14 7.8 T 9 -210.8478872 -0.842369E-07 0.412E-04 0.14 21.9 T 10 -210.8478872 -0.741542E-08 0.306E-04 0.14 29.5 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.081 sec * total energy : -208.0465969 Eh change -0.6412653E-03 Eh gradient norm : 0.0058920 Eh/α predicted -0.5367920E-03 ( -16.29%) displ. norm : 0.7347227 α lambda -0.7557761E-03 maximum displ.: 0.3463019 α in ANC's #4, #1, #12, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -210.8462572 -0.210846E+03 0.803E-02 0.14 0.0 T 2 -210.8462327 0.244855E-04 0.989E-02 0.14 1.0 T 3 -210.8462825 -0.497560E-04 0.399E-02 0.14 1.0 T 4 -210.8462724 0.100628E-04 0.439E-02 0.14 1.0 T 5 -210.8462772 -0.473777E-05 0.149E-02 0.15 1.0 T 6 -210.8462830 -0.580884E-05 0.803E-03 0.14 1.1 T 7 -210.8462872 -0.423324E-05 0.322E-03 0.14 2.8 T 8 -210.8462887 -0.145817E-05 0.154E-03 0.14 5.8 T 9 -210.8462889 -0.280782E-06 0.398E-04 0.14 22.7 T 10 -210.8462889 -0.321324E-08 0.258E-04 0.14 35.0 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.081 sec * total energy : -208.0472656 Eh change -0.6687586E-03 Eh gradient norm : 0.0055081 Eh/α predicted -0.5818793E-03 ( -12.99%) displ. norm : 0.7519733 α lambda -0.7610025E-03 maximum displ.: 0.3478020 α in ANC's #4, #12, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -210.8453117 -0.210845E+03 0.883E-02 0.13 0.0 T 2 -210.8449413 0.370357E-03 0.129E-01 0.18 1.0 T 3 -210.8451857 -0.244417E-03 0.571E-02 0.12 1.0 T 4 -210.8451279 0.577944E-04 0.646E-02 0.17 1.0 T 5 -210.8453544 -0.226447E-03 0.246E-02 0.15 1.0 T 6 -210.8453797 -0.253183E-04 0.427E-03 0.14 2.1 T 7 -210.8453800 -0.270952E-06 0.313E-03 0.14 2.9 T 8 -210.8453811 -0.112953E-05 0.127E-03 0.14 7.1 T 9 -210.8453812 -0.124750E-06 0.639E-04 0.14 14.1 T 10 -210.8453812 0.133426E-07 0.538E-04 0.14 16.8 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.081 sec * total energy : -208.0479415 Eh change -0.6758799E-03 Eh gradient norm : 0.0058229 Eh/α predicted -0.5956645E-03 ( -11.87%) displ. norm : 0.7568835 α lambda -0.7718998E-03 maximum displ.: 0.3383441 α in ANC's #4, #12, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -210.8454233 -0.210845E+03 0.842E-02 0.13 0.0 T 2 -210.8450640 0.359325E-03 0.123E-01 0.18 1.0 T 3 -210.8452809 -0.216981E-03 0.593E-02 0.12 1.0 T 4 -210.8452323 0.486444E-04 0.629E-02 0.17 1.0 T 5 -210.8454768 -0.244522E-03 0.207E-02 0.14 1.0 T 6 -210.8454849 -0.808896E-05 0.436E-03 0.13 2.1 T 7 -210.8454857 -0.747101E-06 0.333E-03 0.14 2.7 T 8 -210.8454872 -0.151841E-05 0.954E-04 0.14 9.4 T 9 -210.8454872 -0.277369E-07 0.745E-04 0.14 12.1 T 10 -210.8454872 -0.283776E-07 0.475E-04 0.14 19.0 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.081 sec * total energy : -208.0486324 Eh change -0.6909189E-03 Eh gradient norm : 0.0060336 Eh/α predicted -0.6070506E-03 ( -12.14%) displ. norm : 0.7729790 α lambda -0.7821089E-03 maximum displ.: 0.3409416 α in ANC's #4, #12, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -210.8460179 -0.210846E+03 0.872E-02 0.12 0.0 T 2 -210.8453697 0.648190E-03 0.142E-01 0.19 1.0 T 3 -210.8459344 -0.564687E-03 0.580E-02 0.12 1.0 T 4 -210.8458941 0.403474E-04 0.598E-02 0.16 1.0 T 5 -210.8461033 -0.209231E-03 0.161E-02 0.13 1.0 T 6 -210.8461100 -0.670962E-05 0.409E-03 0.13 2.2 T 7 -210.8461101 -0.604510E-07 0.269E-03 0.13 3.4 T 8 -210.8461108 -0.768330E-06 0.999E-04 0.13 9.0 T 9 -210.8461108 0.446980E-08 0.859E-04 0.13 10.5 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.081 sec * total energy : -208.0493321 Eh change -0.6996316E-03 Eh gradient norm : 0.0059157 Eh/α predicted -0.6247156E-03 ( -10.71%) displ. norm : 0.7870643 α lambda -0.7634008E-03 maximum displ.: 0.3421215 α in ANC's #4, #12, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -210.8485761 -0.210849E+03 0.764E-02 0.13 0.0 T 2 -210.8484274 0.148654E-03 0.974E-02 0.15 1.0 T 3 -210.8484084 0.189555E-04 0.596E-02 0.11 1.0 T 4 -210.8480775 0.330954E-03 0.718E-02 0.18 1.0 T 5 -210.8485954 -0.517952E-03 0.142E-02 0.14 1.0 T 6 -210.8486027 -0.722880E-05 0.399E-03 0.13 2.3 T 7 -210.8486016 0.111017E-05 0.321E-03 0.13 2.8 T 8 -210.8486028 -0.119393E-05 0.112E-03 0.13 8.0 T 9 -210.8486027 0.288720E-07 0.110E-03 0.13 8.2 T 10 -210.8486029 -0.126120E-06 0.419E-04 0.13 21.5 T 11 -210.8486029 -0.286891E-07 0.160E-04 0.13 56.4 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.081 sec * total energy : -208.0500095 Eh change -0.6774149E-03 Eh gradient norm : 0.0055227 Eh/α predicted -0.6181531E-03 ( -8.75%) displ. norm : 0.8236793 α lambda -0.7227303E-03 maximum displ.: 0.3736623 α in ANC's #4, #12, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -210.8473572 -0.210847E+03 0.757E-02 0.12 0.0 T 2 -210.8471073 0.249962E-03 0.941E-02 0.16 1.0 T 3 -210.8470247 0.825688E-04 0.704E-02 0.11 1.0 T 4 -210.8469558 0.689243E-04 0.712E-02 0.17 1.0 T 5 -210.8473597 -0.403895E-03 0.194E-02 0.14 1.0 T 6 -210.8473882 -0.285349E-04 0.513E-03 0.13 1.8 T 7 -210.8473878 0.413295E-06 0.304E-03 0.13 3.0 T 8 -210.8473887 -0.872239E-06 0.132E-03 0.13 6.8 T 9 -210.8473888 -0.104837E-06 0.894E-04 0.13 10.1 T 10 -210.8473888 -0.600171E-07 0.519E-04 0.13 17.4 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.081 sec * total energy : -208.0506475 Eh change -0.6380761E-03 Eh gradient norm : 0.0055862 Eh/α predicted -0.6065369E-03 ( -4.94%) displ. norm : 0.7974858 α lambda -0.7191175E-03 maximum displ.: 0.3465064 α in ANC's #4, #12, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -210.8546802 -0.210855E+03 0.670E-02 0.14 0.0 T 2 -210.8544757 0.204476E-03 0.546E-02 0.11 1.0 T 3 -210.8539025 0.573193E-03 0.817E-02 0.19 1.0 T 4 -210.8546845 -0.782054E-03 0.387E-02 0.14 1.0 T 5 -210.8546934 -0.881986E-05 0.883E-03 0.13 1.0 T 6 -210.8546892 0.410957E-05 0.855E-03 0.14 1.1 T 7 -210.8546994 -0.101199E-04 0.212E-03 0.13 4.2 T 8 -210.8546996 -0.241699E-06 0.896E-04 0.13 10.1 T 9 -210.8546996 -0.269537E-07 0.441E-04 0.13 20.4 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.081 sec * total energy : -208.0512484 Eh change -0.6008875E-03 Eh gradient norm : 0.0053421 Eh/α predicted -0.5882333E-03 ( -2.11%) displ. norm : 0.8371010 α lambda -0.6630637E-03 maximum displ.: 0.3911663 α in ANC's #4, #12, #6, ... * RMSD in coord.: 0.9254371 α energy gain -0.3434129E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9968059278254372E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010018 0.010065 0.010119 0.010157 0.010216 0.010273 0.010358 0.010389 0.010437 0.010483 0.010627 Highest eigenvalues 2.185334 2.194364 2.215236 2.327781 2.340978 2.344111 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -210.8489618 -0.210849E+03 0.703E-02 0.13 0.0 T 2 -210.8489539 0.789877E-05 0.619E-02 0.13 1.0 T 3 -210.8489485 0.541705E-05 0.487E-02 0.14 1.0 T 4 -210.8487694 0.179099E-03 0.569E-02 0.11 1.0 T 5 -210.8489216 -0.152170E-03 0.219E-02 0.14 1.0 T 6 -210.8489740 -0.524254E-04 0.306E-03 0.13 2.9 T 7 -210.8489740 0.184527E-07 0.199E-03 0.13 4.5 T 8 -210.8489742 -0.182565E-06 0.147E-03 0.13 6.1 T 9 -210.8489745 -0.288350E-06 0.461E-04 0.13 19.6 T 10 -210.8489745 -0.227750E-07 0.206E-04 0.13 43.7 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.080 sec * total energy : -208.0518283 Eh change -0.5798249E-03 Eh gradient norm : 0.0063042 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0884957 α lambda -0.1595079E-03 maximum displ.: 0.0444239 α in ANC's #5, #12, #17, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -210.8538064 -0.210854E+03 0.160E-02 0.13 0.0 T 2 -210.8538032 0.316821E-05 0.202E-02 0.13 1.0 T 3 -210.8538049 -0.171189E-05 0.807E-03 0.13 1.1 T 4 -210.8537675 0.374120E-04 0.190E-02 0.14 1.0 T 5 -210.8538068 -0.393350E-04 0.327E-03 0.13 2.8 T 6 -210.8538078 -0.912234E-06 0.115E-03 0.13 7.9 T 7 -210.8538079 -0.132969E-06 0.492E-04 0.13 18.3 T 8 -210.8538079 -0.191606E-07 0.255E-04 0.13 35.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.081 sec * total energy : -208.0519629 Eh change -0.1346287E-03 Eh gradient norm : 0.0025787 Eh/α predicted -0.8494729E-04 ( -36.90%) displ. norm : 0.2359026 α lambda -0.2700841E-03 maximum displ.: 0.1240757 α in ANC's #5, #12, #17, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -210.8591908 -0.210859E+03 0.327E-02 0.13 0.0 T 2 -210.8591710 0.198095E-04 0.441E-02 0.13 1.0 T 3 -210.8591798 -0.875389E-05 0.217E-02 0.14 1.0 T 4 -210.8590345 0.145246E-03 0.394E-02 0.11 1.0 T 5 -210.8591883 -0.153758E-03 0.616E-03 0.14 1.5 T 6 -210.8591943 -0.598420E-05 0.254E-03 0.13 3.5 T 7 -210.8591953 -0.100198E-05 0.593E-04 0.13 15.2 T 8 -210.8591953 -0.113878E-07 0.509E-04 0.13 17.7 T 9 -210.8591953 -0.235066E-07 0.238E-04 0.13 38.0 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.081 sec * total energy : -208.0521596 Eh change -0.1967278E-03 Eh gradient norm : 0.0042949 Eh/α predicted -0.1425607E-03 ( -27.53%) displ. norm : 0.2993341 α lambda -0.2251838E-03 maximum displ.: 0.1617023 α in ANC's #5, #12, #9, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -210.8599418 -0.210860E+03 0.350E-02 0.13 0.0 T 2 -210.8599360 0.586293E-05 0.360E-02 0.13 1.0 T 3 -210.8599375 -0.148280E-05 0.240E-02 0.14 1.0 T 4 -210.8598708 0.666426E-04 0.316E-02 0.12 1.0 T 5 -210.8599342 -0.633393E-04 0.873E-03 0.14 1.0 T 6 -210.8599444 -0.101917E-04 0.172E-03 0.13 5.2 T 7 -210.8599447 -0.322968E-06 0.727E-04 0.13 12.4 T 8 -210.8599447 -0.184984E-07 0.666E-04 0.13 13.5 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.081 sec * total energy : -208.0523477 Eh change -0.1880728E-03 Eh gradient norm : 0.0064022 Eh/α predicted -0.1227051E-03 ( -34.76%) displ. norm : 0.4563960 α lambda -0.3279379E-03 maximum displ.: 0.2477270 α in ANC's #5, #12, #9, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -210.8569386 -0.210857E+03 0.500E-02 0.14 0.0 T 2 -210.8568794 0.591864E-04 0.466E-02 0.12 1.0 T 3 -210.8567839 0.955268E-04 0.506E-02 0.16 1.0 T 4 -210.8568515 -0.675908E-04 0.434E-02 0.12 1.0 T 5 -210.8569322 -0.806471E-04 0.121E-02 0.14 1.0 T 6 -210.8569468 -0.146372E-04 0.155E-03 0.13 5.8 T 7 -210.8569466 0.234862E-06 0.144E-03 0.13 6.3 T 8 -210.8569468 -0.276783E-06 0.746E-04 0.13 12.1 T 9 -210.8569469 -0.733241E-07 0.278E-04 0.13 32.4 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.081 sec * total energy : -208.0526284 Eh change -0.2807088E-03 Eh gradient norm : 0.0064124 Eh/α predicted -0.1981239E-03 ( -29.42%) displ. norm : 0.5523996 α lambda -0.3911970E-03 maximum displ.: 0.3070169 α in ANC's #5, #12, #9, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -210.8516481 -0.210852E+03 0.574E-02 0.14 0.0 T 2 -210.8516242 0.238790E-04 0.439E-02 0.13 1.0 T 3 -210.8515087 0.115471E-03 0.454E-02 0.16 1.0 T 4 -210.8512466 0.262149E-03 0.689E-02 0.11 1.0 T 5 -210.8516439 -0.397370E-03 0.146E-02 0.14 1.0 T 6 -210.8516562 -0.123094E-04 0.331E-03 0.14 2.7 T 7 -210.8516565 -0.258315E-06 0.161E-03 0.14 5.6 T 8 -210.8516567 -0.231911E-06 0.909E-04 0.13 9.9 T 9 -210.8516568 -0.968506E-07 0.445E-04 0.13 20.2 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.081 sec * total energy : -208.0529513 Eh change -0.3228675E-03 Eh gradient norm : 0.0061027 Eh/α predicted -0.2552889E-03 ( -20.93%) displ. norm : 0.5183700 α lambda -0.3813471E-03 maximum displ.: 0.2999322 α in ANC's #5, #12, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -210.8479820 -0.210848E+03 0.511E-02 0.14 0.0 T 2 -210.8479547 0.273462E-04 0.394E-02 0.13 1.0 T 3 -210.8478362 0.118443E-03 0.387E-02 0.16 1.0 T 4 -210.8475256 0.310645E-03 0.675E-02 0.11 1.0 T 5 -210.8479861 -0.460573E-03 0.124E-02 0.14 1.0 T 6 -210.8479869 -0.776455E-06 0.481E-03 0.14 1.9 T 7 -210.8479897 -0.282110E-05 0.127E-03 0.14 7.1 T 8 -210.8479898 -0.107877E-06 0.608E-04 0.14 14.8 T 9 -210.8479898 0.959005E-08 0.512E-04 0.14 17.6 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.081 sec * total energy : -208.0532685 Eh change -0.3172532E-03 Eh gradient norm : 0.0070472 Eh/α predicted -0.2419090E-03 ( -23.75%) displ. norm : 0.4887681 α lambda -0.4238331E-03 maximum displ.: 0.2945286 α in ANC's #5, #12, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -210.8484261 -0.210848E+03 0.487E-02 0.13 0.0 T 2 -210.8483848 0.413510E-04 0.551E-02 0.14 1.0 T 3 -210.8483674 0.173604E-04 0.384E-02 0.12 1.0 T 4 -210.8482586 0.108785E-03 0.419E-02 0.16 1.0 T 5 -210.8484253 -0.166714E-03 0.101E-02 0.13 1.0 T 6 -210.8484322 -0.687309E-05 0.413E-03 0.14 2.2 T 7 -210.8484343 -0.210319E-05 0.923E-04 0.13 9.8 T 8 -210.8484344 -0.623118E-07 0.573E-04 0.13 15.7 T 9 -210.8484344 -0.330982E-08 0.407E-04 0.13 22.1 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.081 sec * total energy : -208.0536196 Eh change -0.3510987E-03 Eh gradient norm : 0.0077815 Eh/α predicted -0.2625423E-03 ( -25.22%) displ. norm : 0.5491556 α lambda -0.4587168E-03 maximum displ.: 0.3349840 α in ANC's #5, #6, #12, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -210.8506564 -0.210851E+03 0.519E-02 0.13 0.0 T 2 -210.8505483 0.108070E-03 0.575E-02 0.15 1.0 T 3 -210.8504751 0.731890E-04 0.516E-02 0.11 1.0 T 4 -210.8505313 -0.561384E-04 0.426E-02 0.15 1.0 T 5 -210.8506671 -0.135838E-03 0.919E-03 0.13 1.0 T 6 -210.8506684 -0.131237E-05 0.398E-03 0.14 2.3 T 7 -210.8506703 -0.189760E-05 0.127E-03 0.13 7.1 T 8 -210.8506704 -0.927377E-07 0.642E-04 0.13 14.0 T 9 -210.8506704 -0.651320E-08 0.334E-04 0.13 27.0 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.081 sec * total energy : -208.0540092 Eh change -0.3896321E-03 Eh gradient norm : 0.0082851 Eh/α predicted -0.2985320E-03 ( -23.38%) displ. norm : 0.5948706 α lambda -0.5139682E-03 maximum displ.: 0.3717929 α in ANC's #5, #6, #9, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -210.8551248 -0.210855E+03 0.606E-02 0.12 0.0 T 2 -210.8545986 0.526239E-03 0.862E-02 0.18 1.0 T 3 -210.8549837 -0.385158E-03 0.541E-02 0.11 1.0 T 4 -210.8551575 -0.173767E-03 0.357E-02 0.14 1.0 T 5 -210.8551808 -0.233339E-04 0.933E-03 0.13 1.0 T 6 -210.8551868 -0.593079E-05 0.318E-03 0.13 2.8 T 7 -210.8551872 -0.486259E-06 0.175E-03 0.13 5.2 T 8 -210.8551873 -0.116448E-07 0.830E-04 0.13 10.9 T 9 -210.8551872 0.491083E-07 0.794E-04 0.13 11.4 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.081 sec * total energy : -208.0544376 Eh change -0.4283343E-03 Eh gradient norm : 0.0065874 Eh/α predicted -0.3479238E-03 ( -18.77%) displ. norm : 0.6935063 α lambda -0.5018614E-03 maximum displ.: 0.4348860 α in ANC's #5, #6, #9, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -210.8545597 -0.210855E+03 0.655E-02 0.12 0.0 T 2 -210.8543077 0.251973E-03 0.640E-02 0.16 1.0 T 3 -210.8535629 0.744848E-03 0.937E-02 0.09 1.0 T 4 -210.8544937 -0.930778E-03 0.484E-02 0.15 1.0 T 5 -210.8545664 -0.727276E-04 0.137E-02 0.14 1.0 T 6 -210.8545884 -0.220386E-04 0.413E-03 0.13 2.2 T 7 -210.8545892 -0.719382E-06 0.175E-03 0.13 5.2 T 8 -210.8545894 -0.223420E-06 0.898E-04 0.13 10.0 T 9 -210.8545894 -0.103756E-07 0.449E-04 0.13 20.1 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.081 sec * total energy : -208.0548426 Eh change -0.4050090E-03 Eh gradient norm : 0.0074394 Eh/α predicted -0.3716184E-03 ( -8.24%) displ. norm : 0.5960628 α lambda -0.5853797E-03 maximum displ.: 0.3867868 α in ANC's #5, #6, #9, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -210.8629990 -0.210863E+03 0.659E-02 0.12 0.0 T 2 -210.8628120 0.186953E-03 0.610E-02 0.15 1.0 T 3 -210.8620062 0.805833E-03 0.893E-02 0.09 1.0 T 4 -210.8628921 -0.885864E-03 0.554E-02 0.15 1.0 T 5 -210.8629976 -0.105534E-03 0.183E-02 0.14 1.0 T 6 -210.8630272 -0.295485E-04 0.514E-03 0.13 1.8 T 7 -210.8630291 -0.195585E-05 0.199E-03 0.13 4.5 T 8 -210.8630294 -0.292252E-06 0.980E-04 0.13 9.2 T 9 -210.8630294 0.160849E-07 0.610E-04 0.13 14.8 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.081 sec * total energy : -208.0551727 Eh change -0.3300876E-03 Eh gradient norm : 0.0070277 Eh/α predicted -0.3966904E-03 ( 20.18%) displ. norm : 0.6404062 α lambda -0.4480949E-03 maximum displ.: 0.4079064 α in ANC's #5, #6, #9, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -210.8558961 -0.210856E+03 0.610E-02 0.13 0.0 T 2 -210.8558386 0.575141E-04 0.501E-02 0.14 1.0 T 3 -210.8554160 0.422553E-03 0.693E-02 0.10 1.0 T 4 -210.8556291 -0.213096E-03 0.574E-02 0.16 1.0 T 5 -210.8558724 -0.243269E-03 0.162E-02 0.14 1.0 T 6 -210.8559049 -0.324884E-04 0.595E-03 0.13 1.5 T 7 -210.8559087 -0.379399E-05 0.144E-03 0.13 6.2 T 8 -210.8559088 -0.931298E-07 0.763E-04 0.13 11.8 T 9 -210.8559087 0.245900E-07 0.659E-04 0.13 13.7 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.081 sec * total energy : -208.0554867 Eh change -0.3140744E-03 Eh gradient norm : 0.0080285 Eh/α predicted -0.3159364E-03 ( 0.59%) displ. norm : 0.4680830 α lambda -0.2839044E-03 maximum displ.: 0.3089027 α in ANC's #5, #6, #9, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -210.8538711 -0.210854E+03 0.442E-02 0.14 0.0 T 2 -210.8535295 0.341592E-03 0.605E-02 0.11 1.0 T 3 -210.8536806 -0.151121E-03 0.488E-02 0.16 1.0 T 4 -210.8538831 -0.202491E-03 0.236E-02 0.14 1.0 T 5 -210.8538917 -0.855806E-05 0.619E-03 0.13 1.5 T 6 -210.8538901 0.160160E-05 0.395E-03 0.13 2.3 T 7 -210.8538925 -0.242281E-05 0.753E-04 0.13 12.0 T 8 -210.8538925 -0.109299E-08 0.687E-04 0.13 13.1 T 9 -210.8538925 -0.628950E-08 0.272E-04 0.13 33.1 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.081 sec * total energy : -208.0557117 Eh change -0.2249922E-03 Eh gradient norm : 0.0080856 Eh/α predicted -0.1730599E-03 ( -23.08%) displ. norm : 0.4590230 α lambda -0.3856150E-03 maximum displ.: 0.3053440 α in ANC's #5, #9, #6, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -210.8557684 -0.210856E+03 0.500E-02 0.15 0.0 T 2 -210.8544298 0.133864E-02 0.105E-01 0.09 1.0 T 3 -210.8556895 -0.125969E-02 0.452E-02 0.16 1.0 T 4 -210.8557828 -0.933511E-04 0.310E-02 0.15 1.0 T 5 -210.8558274 -0.445952E-04 0.987E-03 0.14 1.0 T 6 -210.8558264 0.103308E-05 0.591E-03 0.14 1.5 T 7 -210.8558316 -0.525613E-05 0.145E-03 0.13 6.2 T 8 -210.8558315 0.172494E-06 0.148E-03 0.13 6.1 T 9 -210.8558317 -0.180670E-06 0.637E-04 0.13 14.2 T 10 -210.8558317 -0.445218E-07 0.148E-04 0.13 60.9 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.081 sec * total energy : -208.0559189 Eh change -0.2072008E-03 Eh gradient norm : 0.0070643 Eh/α predicted -0.2334357E-03 ( 12.66%) displ. norm : 0.4048206 α lambda -0.2639997E-03 maximum displ.: 0.2767101 α in ANC's #5, #9, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -210.8583074 -0.210858E+03 0.396E-02 0.14 0.0 T 2 -210.8581663 0.141046E-03 0.469E-02 0.12 1.0 T 3 -210.8581799 -0.135195E-04 0.417E-02 0.16 1.0 T 4 -210.8583043 -0.124476E-03 0.220E-02 0.13 1.0 T 5 -210.8583190 -0.146762E-04 0.614E-03 0.14 1.5 T 6 -210.8583203 -0.130545E-05 0.263E-03 0.14 3.4 T 7 -210.8583207 -0.396956E-06 0.837E-04 0.13 10.8 T 8 -210.8583206 0.674303E-07 0.979E-04 0.14 9.2 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.081 sec * total energy : -208.0560573 Eh change -0.1383906E-03 Eh gradient norm : 0.0056419 Eh/α predicted -0.1536344E-03 ( 11.02%) displ. norm : 0.5321632 α lambda -0.2119662E-03 maximum displ.: 0.3613217 α in ANC's #5, #6, #9, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -210.8531680 -0.210853E+03 0.497E-02 0.13 0.0 T 2 -210.8531701 -0.215056E-05 0.361E-02 0.14 1.0 T 3 -210.8531691 0.104166E-05 0.348E-02 0.13 1.0 T 4 -210.8531706 -0.149991E-05 0.106E-02 0.14 1.0 T 5 -210.8531705 0.672997E-07 0.509E-03 0.13 1.8 T 6 -210.8531712 -0.716709E-06 0.450E-03 0.14 2.0 T 7 -210.8531735 -0.224005E-05 0.662E-04 0.13 13.6 T 8 -210.8531734 0.136691E-07 0.544E-04 0.13 16.6 T 9 -210.8531734 0.221135E-07 0.512E-04 0.13 17.6 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.081 sec * total energy : -208.0561770 Eh change -0.1196866E-03 Eh gradient norm : 0.0066703 Eh/α predicted -0.1359991E-03 ( 13.63%) displ. norm : 0.2216785 α lambda -0.1532960E-03 maximum displ.: 0.1579931 α in ANC's #5, #9, #6, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -210.8572948 -0.210857E+03 0.241E-02 0.13 0.0 T 2 -210.8572948 -0.114406E-07 0.214E-02 0.14 1.0 T 3 -210.8572967 -0.187740E-05 0.147E-02 0.13 1.0 T 4 -210.8572962 0.441979E-06 0.631E-03 0.13 1.4 T 5 -210.8572971 -0.922115E-06 0.312E-03 0.13 2.9 T 6 -210.8572972 -0.100744E-06 0.144E-03 0.14 6.3 T 7 -210.8572974 -0.103034E-06 0.933E-04 0.13 9.7 T 8 -210.8572975 -0.113494E-06 0.322E-04 0.13 28.0 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.081 sec * total energy : -208.0562902 Eh change -0.1131795E-03 Eh gradient norm : 0.0038491 Eh/α predicted -0.8041673E-04 ( -28.95%) displ. norm : 0.3988564 α lambda -0.1601662E-03 maximum displ.: 0.2832946 α in ANC's #5, #9, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -210.8602323 -0.210860E+03 0.408E-02 0.14 0.0 T 2 -210.8601196 0.112772E-03 0.483E-02 0.12 1.0 T 3 -210.8601294 -0.985046E-05 0.383E-02 0.15 1.0 T 4 -210.8601534 -0.239871E-04 0.361E-02 0.12 1.0 T 5 -210.8602419 -0.884691E-04 0.484E-03 0.14 1.9 T 6 -210.8602422 -0.360659E-06 0.186E-03 0.14 4.9 T 7 -210.8602425 -0.225848E-06 0.775E-04 0.14 11.6 T 8 -210.8602425 -0.851460E-08 0.613E-04 0.14 14.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.081 sec * total energy : -208.0564118 Eh change -0.1215609E-03 Eh gradient norm : 0.0032651 Eh/α predicted -0.9282405E-04 ( -23.64%) displ. norm : 0.5011745 α lambda -0.1565838E-03 maximum displ.: 0.3526734 α in ANC's #5, #9, #10, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -210.8608896 -0.210861E+03 0.496E-02 0.14 0.0 T 2 -210.8608159 0.736761E-04 0.440E-02 0.12 1.0 T 3 -210.8606636 0.152349E-03 0.555E-02 0.17 1.0 T 4 -210.8608588 -0.195206E-03 0.332E-02 0.13 1.0 T 5 -210.8608959 -0.371207E-04 0.553E-03 0.14 1.6 T 6 -210.8608974 -0.148979E-05 0.167E-03 0.14 5.4 T 7 -210.8608975 -0.135301E-06 0.872E-04 0.14 10.3 T 8 -210.8608975 -0.264339E-08 0.636E-04 0.14 14.2 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.081 sec * total energy : -208.0565383 Eh change -0.1265591E-03 Eh gradient norm : 0.0037765 Eh/α predicted -0.9796057E-04 ( -22.60%) displ. norm : 0.5388412 α lambda -0.1859887E-03 maximum displ.: 0.3638664 α in ANC's #5, #9, #10, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -210.8611112 -0.210861E+03 0.569E-02 0.14 0.0 T 2 -210.8610453 0.658913E-04 0.437E-02 0.13 1.0 T 3 -210.8607063 0.338950E-03 0.683E-02 0.18 1.0 T 4 -210.8611087 -0.402340E-03 0.323E-02 0.14 1.0 T 5 -210.8611175 -0.889019E-05 0.810E-03 0.14 1.1 T 6 -210.8611191 -0.152779E-05 0.196E-03 0.14 4.6 T 7 -210.8611193 -0.216445E-06 0.894E-04 0.14 10.1 T 8 -210.8611193 0.304264E-07 0.752E-04 0.14 12.0 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.081 sec * total energy : -208.0566887 Eh change -0.1503699E-03 Eh gradient norm : 0.0037725 Eh/α predicted -0.1200008E-03 ( -20.20%) displ. norm : 0.5401518 α lambda -0.1978586E-03 maximum displ.: 0.3387612 α in ANC's #5, #9, #10, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -210.8608043 -0.210861E+03 0.609E-02 0.14 0.0 T 2 -210.8607962 0.809876E-05 0.399E-02 0.13 1.0 T 3 -210.8606435 0.152754E-03 0.451E-02 0.16 1.0 T 4 -210.8604753 0.168216E-03 0.548E-02 0.11 1.0 T 5 -210.8608008 -0.325495E-03 0.128E-02 0.14 1.0 T 6 -210.8608089 -0.811116E-05 0.264E-03 0.14 3.4 T 7 -210.8608097 -0.786956E-06 0.893E-04 0.14 10.1 T 8 -210.8608097 -0.111881E-07 0.575E-04 0.14 15.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.081 sec * total energy : -208.0568466 Eh change -0.1579052E-03 Eh gradient norm : 0.0037191 Eh/α predicted -0.1277943E-03 ( -19.07%) displ. norm : 0.5668750 α lambda -0.1966931E-03 maximum displ.: 0.3483789 α in ANC's #5, #9, #10, ... * RMSD in coord.: 0.8476402 α energy gain -0.5598165E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9955814030923684E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010020 0.010060 0.010102 0.010156 0.010233 0.010272 0.010357 0.010398 0.010443 0.010488 0.010646 Highest eigenvalues 2.195181 2.196972 2.214089 2.338873 2.344454 2.346743 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -210.8583236 -0.210858E+03 0.672E-02 0.14 0.0 T 2 -210.8583185 0.516016E-05 0.496E-02 0.14 1.0 T 3 -210.8582613 0.571165E-04 0.611E-02 0.13 1.0 T 4 -210.8581985 0.628828E-04 0.330E-02 0.16 1.0 T 5 -210.8583115 -0.113002E-03 0.108E-02 0.13 1.0 T 6 -210.8583287 -0.172415E-04 0.253E-03 0.14 3.6 T 7 -210.8583294 -0.668920E-06 0.100E-03 0.14 9.0 T 8 -210.8583294 -0.181936E-07 0.718E-04 0.14 12.6 T 9 -210.8583294 -0.342715E-08 0.320E-04 0.14 28.2 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.080 sec * total energy : -208.0570011 Eh change -0.1545342E-03 Eh gradient norm : 0.0046682 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0566302 α lambda -0.8078807E-04 maximum displ.: 0.0171502 α in ANC's #4, #24, #36, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -210.8609803 -0.210861E+03 0.104E-02 0.14 0.0 T 2 -210.8609769 0.339467E-05 0.849E-03 0.14 1.1 T 3 -210.8609618 0.150903E-04 0.130E-02 0.15 1.0 T 4 -210.8609800 -0.181692E-04 0.779E-03 0.14 1.2 T 5 -210.8609811 -0.113016E-05 0.159E-03 0.14 5.7 T 6 -210.8609811 -0.158907E-07 0.721E-04 0.14 12.5 T 7 -210.8609812 -0.421740E-07 0.212E-04 0.14 42.5 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.081 sec * total energy : -208.0570670 Eh change -0.6582921E-04 Eh gradient norm : 0.0020251 Eh/α predicted -0.4071446E-04 ( -38.15%) displ. norm : 0.1764107 α lambda -0.1486514E-03 maximum displ.: 0.0567960 α in ANC's #4, #24, #27, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -210.8640189 -0.210864E+03 0.288E-02 0.14 0.0 T 2 -210.8640197 -0.824607E-06 0.218E-02 0.14 1.0 T 3 -210.8640199 -0.182032E-06 0.196E-02 0.14 1.0 T 4 -210.8640197 0.165853E-06 0.806E-03 0.14 1.1 T 5 -210.8640201 -0.376983E-06 0.297E-03 0.14 3.0 T 6 -210.8640204 -0.318662E-06 0.275E-03 0.14 3.3 T 7 -210.8640212 -0.844136E-06 0.641E-04 0.14 14.1 T 8 -210.8640213 -0.140762E-07 0.312E-04 0.14 28.9 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.081 sec * total energy : -208.0571729 Eh change -0.1059299E-03 Eh gradient norm : 0.0032597 Eh/α predicted -0.7663945E-04 ( -27.65%) displ. norm : 0.2314298 α lambda -0.1236403E-03 maximum displ.: 0.0781547 α in ANC's #4, #27, #24, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -210.8640821 -0.210864E+03 0.354E-02 0.14 0.0 T 2 -210.8640801 0.200032E-05 0.261E-02 0.14 1.0 T 3 -210.8640647 0.153859E-04 0.239E-02 0.15 1.0 T 4 -210.8639491 0.115585E-03 0.308E-02 0.12 1.0 T 5 -210.8640842 -0.135113E-03 0.587E-03 0.14 1.5 T 6 -210.8640845 -0.322817E-06 0.127E-03 0.14 7.1 T 7 -210.8640847 -0.139869E-06 0.576E-04 0.14 15.7 T 8 -210.8640847 -0.906701E-08 0.367E-04 0.14 24.6 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.081 sec * total energy : -208.0572726 Eh change -0.9970885E-04 Eh gradient norm : 0.0049204 Eh/α predicted -0.6513310E-04 ( -34.68%) displ. norm : 0.4080600 α lambda -0.1932720E-03 maximum displ.: 0.1426437 α in ANC's #4, #27, #24, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -210.8608421 -0.210861E+03 0.614E-02 0.14 0.0 T 2 -210.8608299 0.121379E-04 0.504E-02 0.15 1.0 T 3 -210.8607791 0.508666E-04 0.506E-02 0.13 1.0 T 4 -210.8606799 0.991586E-04 0.463E-02 0.17 1.0 T 5 -210.8608406 -0.160741E-03 0.923E-03 0.14 1.0 T 6 -210.8608486 -0.800128E-05 0.209E-03 0.14 4.3 T 7 -210.8608490 -0.315133E-06 0.981E-04 0.14 9.2 T 8 -210.8608490 -0.537458E-07 0.618E-04 0.14 14.6 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.081 sec * total energy : -208.0574140 Eh change -0.1414536E-03 Eh gradient norm : 0.0052974 Eh/α predicted -0.1127284E-03 ( -20.31%) displ. norm : 0.3479435 α lambda -0.1463108E-03 maximum displ.: 0.1315956 α in ANC's #4, #27, #38, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -210.8571472 -0.210857E+03 0.486E-02 0.14 0.0 T 2 -210.8571473 -0.191735E-07 0.350E-02 0.14 1.0 T 3 -210.8571402 0.706207E-05 0.350E-02 0.15 1.0 T 4 -210.8571140 0.261901E-04 0.168E-02 0.13 1.0 T 5 -210.8571455 -0.315336E-04 0.930E-03 0.14 1.0 T 6 -210.8571508 -0.529118E-05 0.153E-03 0.14 5.9 T 7 -210.8571509 -0.294211E-07 0.782E-04 0.14 11.5 T 8 -210.8571509 -0.864787E-08 0.552E-04 0.14 16.3 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.081 sec * total energy : -208.0575191 Eh change -0.1050574E-03 Eh gradient norm : 0.0057565 Eh/α predicted -0.8201445E-04 ( -21.93%) displ. norm : 0.2724250 α lambda -0.1734591E-03 maximum displ.: 0.1156646 α in ANC's #4, #33, #38, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -210.8560181 -0.210856E+03 0.352E-02 0.14 0.0 T 2 -210.8560101 0.800595E-05 0.266E-02 0.15 1.0 T 3 -210.8559259 0.841815E-04 0.418E-02 0.13 1.0 T 4 -210.8559697 -0.438067E-04 0.234E-02 0.15 1.0 T 5 -210.8560202 -0.505480E-04 0.370E-03 0.14 2.4 T 6 -210.8560210 -0.797504E-06 0.127E-03 0.14 7.1 T 7 -210.8560211 -0.685581E-07 0.668E-04 0.14 13.5 T 8 -210.8560211 -0.572638E-08 0.476E-04 0.14 18.9 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.080 sec * total energy : -208.0576558 Eh change -0.1366809E-03 Eh gradient norm : 0.0060688 Eh/α predicted -0.9316633E-04 ( -31.84%) displ. norm : 0.3349033 α lambda -0.2749659E-03 maximum displ.: 0.1474964 α in ANC's #4, #33, #38, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -210.8572097 -0.210857E+03 0.411E-02 0.14 0.0 T 2 -210.8572118 -0.210197E-05 0.282E-02 0.14 1.0 T 3 -210.8572092 0.252061E-05 0.268E-02 0.14 1.0 T 4 -210.8572005 0.874409E-05 0.160E-02 0.15 1.0 T 5 -210.8572098 -0.925622E-05 0.641E-03 0.14 1.4 T 6 -210.8572138 -0.402159E-05 0.252E-03 0.14 3.6 T 7 -210.8572140 -0.263350E-06 0.694E-04 0.14 13.0 T 8 -210.8572140 -0.819804E-08 0.457E-04 0.14 19.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.081 sec * total energy : -208.0578652 Eh change -0.2094073E-03 Eh gradient norm : 0.0086892 Eh/α predicted -0.1529373E-03 ( -26.97%) displ. norm : 0.4575145 α lambda -0.3345375E-03 maximum displ.: 0.2028670 α in ANC's #4, #33, #38, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -210.8568224 -0.210857E+03 0.557E-02 0.14 0.0 T 2 -210.8568083 0.140313E-04 0.444E-02 0.15 1.0 T 3 -210.8567280 0.803612E-04 0.490E-02 0.13 1.0 T 4 -210.8566310 0.969782E-04 0.445E-02 0.17 1.0 T 5 -210.8568276 -0.196625E-03 0.570E-03 0.14 1.6 T 6 -210.8568285 -0.920040E-06 0.178E-03 0.14 5.1 T 7 -210.8568285 0.680862E-08 0.962E-04 0.14 9.4 T 8 -210.8568286 -0.580011E-07 0.474E-04 0.14 19.0 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.081 sec * total energy : -208.0581488 Eh change -0.2836409E-03 Eh gradient norm : 0.0125840 Eh/α predicted -0.2024066E-03 ( -28.64%) displ. norm : 0.5583142 α lambda -0.6824004E-03 maximum displ.: 0.2207049 α in ANC's #4, #20, #14, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -210.8642785 -0.210864E+03 0.807E-02 0.14 0.0 T 2 -210.8642777 0.753346E-06 0.728E-02 0.14 1.0 T 3 -210.8642922 -0.144616E-04 0.372E-02 0.14 1.0 T 4 -210.8642503 0.418813E-04 0.400E-02 0.13 1.0 T 5 -210.8642795 -0.291744E-04 0.123E-02 0.15 1.0 T 6 -210.8642948 -0.153376E-04 0.369E-03 0.14 2.4 T 7 -210.8642958 -0.930610E-06 0.121E-03 0.14 7.5 T 8 -210.8642956 0.142350E-06 0.118E-03 0.14 7.7 T 9 -210.8642958 -0.153252E-06 0.644E-04 0.14 14.0 T 10 -210.8642958 -0.677329E-07 0.144E-04 0.14 62.7 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.081 sec * total energy : -208.0586071 Eh change -0.4582465E-03 Eh gradient norm : 0.0139603 Eh/α predicted -0.4475581E-03 ( -2.33%) displ. norm : 0.6857848 α lambda -0.7882222E-03 maximum displ.: 0.2998146 α in ANC's #4, #38, #33, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -210.8558943 -0.210856E+03 0.857E-02 0.14 0.0 T 2 -210.8558845 0.981947E-05 0.609E-02 0.13 1.0 T 3 -210.8557837 0.100765E-03 0.496E-02 0.16 1.0 T 4 -210.8544915 0.129219E-02 0.104E-01 0.09 1.0 T 5 -210.8558865 -0.139501E-02 0.243E-02 0.15 1.0 T 6 -210.8559092 -0.226419E-04 0.475E-03 0.14 1.9 T 7 -210.8559113 -0.207009E-05 0.171E-03 0.14 5.3 T 8 -210.8559114 -0.114720E-06 0.132E-03 0.14 6.8 T 9 -210.8559114 -0.329561E-07 0.817E-04 0.14 11.0 T 10 -210.8559114 0.384733E-08 0.408E-04 0.14 22.1 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.081 sec * total energy : -208.0591244 Eh change -0.5173466E-03 Eh gradient norm : 0.0187961 Eh/α predicted -0.5794623E-03 ( 12.01%) displ. norm : 0.3325377 α lambda -0.1454316E-02 maximum displ.: 0.0905144 α in ANC's #5, #4, #52, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -210.8600254 -0.210860E+03 0.676E-02 0.14 0.0 T 2 -210.8598386 0.186880E-03 0.680E-02 0.12 1.0 T 3 -210.8597427 0.958114E-04 0.705E-02 0.18 1.0 T 4 -210.8600532 -0.310503E-03 0.397E-02 0.13 1.0 T 5 -210.8600568 -0.357747E-05 0.194E-02 0.15 1.0 T 6 -210.8600742 -0.173931E-04 0.508E-03 0.14 1.8 T 7 -210.8600744 -0.171918E-06 0.175E-03 0.14 5.1 T 8 -210.8600740 0.394317E-06 0.178E-03 0.14 5.1 T 9 -210.8600742 -0.243479E-06 0.103E-03 0.14 8.7 T 10 -210.8600744 -0.206407E-06 0.365E-04 0.14 24.7 T 11 -210.8600744 -0.338161E-08 0.235E-04 0.14 38.4 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.081 sec * total energy : -208.0594938 Eh change -0.3694192E-03 Eh gradient norm : 0.0211816 Eh/α predicted -0.8075709E-03 ( 118.61%) displ. norm : 0.3861313 α lambda -0.1317464E-02 maximum displ.: 0.1580568 α in ANC's #4, #33, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -210.8602991 -0.210860E+03 0.540E-02 0.14 0.0 T 2 -210.8602849 0.141666E-04 0.359E-02 0.13 1.0 T 3 -210.8600206 0.264262E-03 0.434E-02 0.18 1.0 T 4 -210.8601375 -0.116869E-03 0.519E-02 0.12 1.0 T 5 -210.8603214 -0.183922E-03 0.886E-03 0.14 1.0 T 6 -210.8603200 0.143910E-05 0.591E-03 0.14 1.5 T 7 -210.8603231 -0.308803E-05 0.111E-03 0.14 8.1 T 8 -210.8603231 0.196075E-07 0.100E-03 0.14 9.0 T 9 -210.8603231 -0.756609E-07 0.680E-04 0.14 13.3 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.081 sec * total energy : -208.0603252 Eh change -0.8313560E-03 Eh gradient norm : 0.0136872 Eh/α predicted -0.7569522E-03 ( -8.95%) displ. norm : 0.4316659 α lambda -0.7108068E-03 maximum displ.: 0.1981431 α in ANC's #4, #5, #38, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -210.8578141 -0.210858E+03 0.520E-02 0.15 0.0 T 2 -210.8576872 0.126843E-03 0.480E-02 0.12 1.0 T 3 -210.8575383 0.148912E-03 0.611E-02 0.18 1.0 T 4 -210.8578227 -0.284425E-03 0.263E-02 0.15 1.0 T 5 -210.8578286 -0.590074E-05 0.857E-03 0.14 1.1 T 6 -210.8578295 -0.837757E-06 0.304E-03 0.14 3.0 T 7 -210.8578298 -0.354868E-06 0.132E-03 0.14 6.8 T 8 -210.8578299 -0.112887E-06 0.853E-04 0.14 10.6 T 9 -210.8578300 -0.102928E-07 0.370E-04 0.14 24.4 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -208.0608646 Eh change -0.5394064E-03 Eh gradient norm : 0.0132807 Eh/α predicted -0.4216278E-03 ( -21.83%) displ. norm : 0.3733318 α lambda -0.1243733E-02 maximum displ.: 0.1344860 α in ANC's #5, #4, #52, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -210.8678733 -0.210868E+03 0.792E-02 0.16 0.0 T 2 -210.8671195 0.753826E-03 0.144E-01 0.11 1.0 T 3 -210.8677616 -0.642102E-03 0.549E-02 0.17 1.0 T 4 -210.8677146 0.469995E-04 0.575E-02 0.12 1.0 T 5 -210.8679306 -0.215979E-03 0.126E-02 0.15 1.0 T 6 -210.8679459 -0.152861E-04 0.390E-03 0.14 2.3 T 7 -210.8679465 -0.633656E-06 0.186E-03 0.15 4.9 T 8 -210.8679467 -0.195585E-06 0.931E-04 0.14 9.7 T 9 -210.8679467 0.249254E-07 0.970E-04 0.14 9.3 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.081 sec * total energy : -208.0611912 Eh change -0.3265617E-03 Eh gradient norm : 0.0196701 Eh/α predicted -0.7085410E-03 ( 116.97%) displ. norm : 0.5381819 α lambda -0.1314007E-02 maximum displ.: 0.2242015 α in ANC's #4, #5, #38, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -210.8578996 -0.210858E+03 0.678E-02 0.15 0.0 T 2 -210.8577125 0.187100E-03 0.554E-02 0.12 1.0 T 3 -210.8572647 0.447804E-03 0.907E-02 0.21 1.0 T 4 -210.8577327 -0.468018E-03 0.341E-02 0.18 1.0 T 5 -210.8579168 -0.184129E-03 0.127E-02 0.14 1.0 T 6 -210.8579235 -0.664573E-05 0.661E-03 0.15 1.4 T 7 -210.8579279 -0.447440E-05 0.168E-03 0.15 5.4 T 8 -210.8579280 -0.399331E-07 0.154E-03 0.15 5.8 T 9 -210.8579280 -0.360380E-07 0.617E-04 0.15 14.6 T 10 -210.8579280 -0.252183E-08 0.345E-04 0.15 26.2 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.081 sec * total energy : -208.0620462 Eh change -0.8550598E-03 Eh gradient norm : 0.0146813 Eh/α predicted -0.8473015E-03 ( -0.91%) displ. norm : 0.3058999 α lambda -0.6847308E-03 maximum displ.: 0.1188876 α in ANC's #5, #4, #52, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -210.8575732 -0.210858E+03 0.443E-02 0.15 0.0 T 2 -210.8574054 0.167763E-03 0.579E-02 0.13 1.0 T 3 -210.8575043 -0.988816E-04 0.396E-02 0.17 1.0 T 4 -210.8575835 -0.792063E-04 0.291E-02 0.14 1.0 T 5 -210.8575890 -0.550260E-05 0.116E-02 0.15 1.0 T 6 -210.8575942 -0.518682E-05 0.268E-03 0.15 3.4 T 7 -210.8575942 -0.175176E-07 0.120E-03 0.15 7.5 T 8 -210.8575943 -0.231737E-07 0.119E-03 0.15 7.6 T 9 -210.8575945 -0.199263E-06 0.268E-04 0.15 33.7 T 10 -210.8575945 -0.192952E-08 0.117E-04 0.15 77.0 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.081 sec * total energy : -208.0624818 Eh change -0.4355497E-03 Eh gradient norm : 0.0125879 Eh/α predicted -0.3744060E-03 ( -14.04%) displ. norm : 0.4060890 α lambda -0.9054316E-03 maximum displ.: 0.1595328 α in ANC's #5, #52, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -210.8632288 -0.210863E+03 0.577E-02 0.16 0.0 T 2 -210.8629672 0.261522E-03 0.727E-02 0.12 1.0 T 3 -210.8631078 -0.140558E-03 0.510E-02 0.17 1.0 T 4 -210.8632210 -0.113243E-03 0.410E-02 0.14 1.0 T 5 -210.8632536 -0.325323E-04 0.474E-03 0.15 1.9 T 6 -210.8632541 -0.498318E-06 0.264E-03 0.15 3.4 T 7 -210.8632544 -0.345882E-06 0.111E-03 0.15 8.1 T 8 -210.8632544 0.411205E-07 0.958E-04 0.15 9.4 T 9 -210.8632545 -0.907279E-07 0.430E-04 0.15 21.0 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.081 sec * total energy : -208.0629167 Eh change -0.4349035E-03 Eh gradient norm : 0.0150889 Eh/α predicted -0.5273742E-03 ( 21.26%) displ. norm : 0.4449002 α lambda -0.8287759E-03 maximum displ.: 0.1847992 α in ANC's #5, #4, #52, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -210.8630865 -0.210863E+03 0.587E-02 0.15 0.0 T 2 -210.8630224 0.641294E-04 0.679E-02 0.14 1.0 T 3 -210.8630486 -0.262011E-04 0.420E-02 0.16 1.0 T 4 -210.8629719 0.766908E-04 0.456E-02 0.13 1.0 T 5 -210.8630792 -0.107317E-03 0.134E-02 0.16 1.0 T 6 -210.8631009 -0.216955E-04 0.212E-03 0.15 4.3 T 7 -210.8631011 -0.163606E-06 0.100E-03 0.15 9.0 T 8 -210.8631011 -0.420403E-08 0.870E-04 0.15 10.4 T 9 -210.8631011 -0.104730E-07 0.391E-04 0.15 23.1 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.081 sec * total energy : -208.0634706 Eh change -0.5538832E-03 Eh gradient norm : 0.0078647 Eh/α predicted -0.4964159E-03 ( -10.38%) displ. norm : 0.4105595 α lambda -0.5547443E-03 maximum displ.: 0.1722098 α in ANC's #5, #4, #52, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -210.8671829 -0.210867E+03 0.539E-02 0.15 0.0 T 2 -210.8671399 0.429225E-04 0.484E-02 0.14 1.0 T 3 -210.8671072 0.327062E-04 0.428E-02 0.17 1.0 T 4 -210.8670681 0.391564E-04 0.489E-02 0.13 1.0 T 5 -210.8671858 -0.117734E-03 0.955E-03 0.16 1.0 T 6 -210.8671938 -0.798283E-05 0.249E-03 0.15 3.6 T 7 -210.8671939 -0.140606E-06 0.922E-04 0.15 9.8 T 8 -210.8671939 0.258264E-07 0.712E-04 0.15 12.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.081 sec * total energy : -208.0637773 Eh change -0.3066913E-03 Eh gradient norm : 0.0086022 Eh/α predicted -0.3241267E-03 ( 5.68%) displ. norm : 0.4938231 α lambda -0.3987275E-03 maximum displ.: 0.2092982 α in ANC's #5, #4, #52, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -210.8622779 -0.210862E+03 0.556E-02 0.15 0.0 T 2 -210.8622745 0.340688E-05 0.357E-02 0.15 1.0 T 3 -210.8621478 0.126716E-03 0.510E-02 0.17 1.0 T 4 -210.8622368 -0.890287E-04 0.269E-02 0.14 1.0 T 5 -210.8622840 -0.472175E-04 0.417E-03 0.15 2.2 T 6 -210.8622847 -0.656752E-06 0.213E-03 0.15 4.2 T 7 -210.8622847 -0.676598E-07 0.834E-04 0.15 10.8 T 8 -210.8622847 -0.438442E-08 0.429E-04 0.15 21.0 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.081 sec * total energy : -208.0639746 Eh change -0.1973622E-03 Eh gradient norm : 0.0086751 Eh/α predicted -0.2479856E-03 ( 25.65%) displ. norm : 0.3719448 α lambda -0.6807875E-03 maximum displ.: 0.1179614 α in ANC's #14, #5, #12, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -210.8731722 -0.210873E+03 0.685E-02 0.14 0.0 T 2 -210.8730411 0.131050E-03 0.523E-02 0.17 1.0 T 3 -210.8719494 0.109170E-02 0.989E-02 0.10 1.0 T 4 -210.8731851 -0.123562E-02 0.473E-02 0.16 1.0 T 5 -210.8732069 -0.218130E-04 0.165E-02 0.15 1.0 T 6 -210.8732037 0.317372E-05 0.852E-03 0.15 1.1 T 7 -210.8732099 -0.625754E-05 0.275E-03 0.15 3.3 T 8 -210.8732104 -0.486583E-06 0.142E-03 0.15 6.4 T 9 -210.8732105 -0.986383E-07 0.669E-04 0.15 13.5 T 10 -210.8732106 -0.302159E-07 0.254E-04 0.15 35.5 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.080 sec * total energy : -208.0636500 Eh change 0.3246241E-03 Eh gradient norm : 0.0218317 Eh/α predicted -0.3874860E-03 (-219.36%) displ. norm : 0.1483690 α lambda -0.1071265E-02 maximum displ.: 0.0684062 α in ANC's #18, #19, #38, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -210.8705737 -0.210871E+03 0.363E-02 0.16 0.0 T 2 -210.8704803 0.933813E-04 0.352E-02 0.13 1.0 T 3 -210.8704523 0.280566E-04 0.339E-02 0.17 1.0 T 4 -210.8705841 -0.131808E-03 0.230E-02 0.15 1.0 T 5 -210.8705790 0.505633E-05 0.113E-02 0.16 1.0 T 6 -210.8705925 -0.134822E-04 0.352E-03 0.15 2.6 T 7 -210.8705927 -0.195663E-06 0.126E-03 0.15 7.1 T 8 -210.8705927 -0.952647E-08 0.684E-04 0.15 13.2 T 9 -210.8705927 -0.155791E-08 0.342E-04 0.15 26.4 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.081 sec * total energy : -208.0642250 Eh change -0.5750387E-03 Eh gradient norm : 0.0053396 Eh/α predicted -0.5474240E-03 ( -4.80%) displ. norm : 0.1024345 α lambda -0.1070724E-03 maximum displ.: 0.0399107 α in ANC's #4, #5, #12, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -210.8683051 -0.210868E+03 0.157E-02 0.15 0.0 T 2 -210.8683040 0.114599E-05 0.123E-02 0.15 1.0 T 3 -210.8682982 0.576348E-05 0.121E-02 0.16 1.0 T 4 -210.8682915 0.668435E-05 0.147E-02 0.14 1.0 T 5 -210.8683061 -0.146048E-04 0.203E-03 0.15 4.4 T 6 -210.8683063 -0.189690E-06 0.728E-04 0.15 12.4 T 7 -210.8683064 -0.400148E-07 0.297E-04 0.15 30.4 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.081 sec * total energy : -208.0643052 Eh change -0.8013657E-04 Eh gradient norm : 0.0037342 Eh/α predicted -0.5410001E-04 ( -32.49%) displ. norm : 0.2546341 α lambda -0.1983367E-03 maximum displ.: 0.1033776 α in ANC's #12, #5, #27, ... * RMSD in coord.: 0.6099156 α energy gain -0.7458580E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0026016502856464E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010033 0.010067 0.010103 0.010174 0.010218 0.010286 0.010370 0.010398 0.010425 0.010479 0.010686 Highest eigenvalues 2.194395 2.196975 2.218203 2.339911 2.345436 2.347608 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -210.8677651 -0.210868E+03 0.389E-02 0.15 0.0 T 2 -210.8677578 0.729952E-05 0.342E-02 0.14 1.0 T 3 -210.8677504 0.737082E-05 0.261E-02 0.16 1.0 T 4 -210.8676651 0.852772E-04 0.345E-02 0.13 1.0 T 5 -210.8677680 -0.102913E-03 0.482E-03 0.15 1.9 T 6 -210.8677698 -0.181037E-05 0.111E-03 0.15 8.1 T 7 -210.8677699 -0.138940E-07 0.760E-04 0.15 11.9 T 8 -210.8677699 -0.287274E-07 0.309E-04 0.15 29.1 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -208.0644487 Eh change -0.1435670E-03 Eh gradient norm : 0.0048247 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0635764 α lambda -0.9746516E-04 maximum displ.: 0.0191384 α in ANC's #12, #35, #5, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -210.8689704 -0.210869E+03 0.113E-02 0.15 0.0 T 2 -210.8689703 0.164275E-07 0.101E-02 0.15 1.0 T 3 -210.8689705 -0.193751E-06 0.637E-03 0.15 1.4 T 4 -210.8689691 0.146820E-05 0.603E-03 0.15 1.5 T 5 -210.8689695 -0.429504E-06 0.341E-03 0.15 2.6 T 6 -210.8689709 -0.138902E-05 0.837E-04 0.15 10.8 T 7 -210.8689709 -0.521422E-07 0.251E-04 0.15 36.0 T 8 -210.8689709 -0.569713E-09 0.178E-04 0.15 50.7 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.081 sec * total energy : -208.0645247 Eh change -0.7591144E-04 Eh gradient norm : 0.0018718 Eh/α predicted -0.4897777E-04 ( -35.48%) displ. norm : 0.2182390 α lambda -0.1176471E-03 maximum displ.: 0.0775073 α in ANC's #12, #5, #17, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -210.8702088 -0.210870E+03 0.324E-02 0.15 0.0 T 2 -210.8702063 0.249873E-05 0.270E-02 0.15 1.0 T 3 -210.8702028 0.355623E-05 0.183E-02 0.14 1.0 T 4 -210.8701661 0.367157E-04 0.263E-02 0.16 1.0 T 5 -210.8702081 -0.420251E-04 0.896E-03 0.15 1.0 T 6 -210.8702129 -0.481073E-05 0.175E-03 0.15 5.1 T 7 -210.8702130 -0.159253E-06 0.595E-04 0.15 15.2 T 8 -210.8702130 -0.329692E-10 0.498E-04 0.15 18.1 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -208.0646117 Eh change -0.8700170E-04 Eh gradient norm : 0.0043490 Eh/α predicted -0.6006905E-04 ( -30.96%) displ. norm : 0.0729207 α lambda -0.4508079E-04 maximum displ.: 0.0298211 α in ANC's #12, #5, #4, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -210.8698555 -0.210870E+03 0.945E-03 0.15 0.0 T 2 -210.8698529 0.257366E-05 0.860E-03 0.15 1.0 T 3 -210.8698499 0.304846E-05 0.885E-03 0.15 1.0 T 4 -210.8698526 -0.268028E-05 0.838E-03 0.15 1.1 T 5 -210.8698558 -0.324773E-05 0.127E-03 0.15 7.1 T 6 -210.8698560 -0.136618E-06 0.502E-04 0.15 18.0 T 7 -210.8698560 -0.313932E-07 0.151E-04 0.15 59.6 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.081 sec * total energy : -208.0646527 Eh change -0.4106627E-04 Eh gradient norm : 0.0033096 Eh/α predicted -0.2266102E-04 ( -44.82%) displ. norm : 0.3386750 α lambda -0.1808779E-03 maximum displ.: 0.1328248 α in ANC's #12, #5, #4, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -210.8683513 -0.210868E+03 0.427E-02 0.15 0.0 T 2 -210.8683522 -0.897857E-06 0.298E-02 0.15 1.0 T 3 -210.8683501 0.210941E-05 0.302E-02 0.15 1.0 T 4 -210.8683501 0.416614E-07 0.166E-02 0.15 1.0 T 5 -210.8683536 -0.349107E-05 0.419E-03 0.15 2.2 T 6 -210.8683543 -0.716604E-06 0.226E-03 0.15 4.0 T 7 -210.8683548 -0.533014E-06 0.959E-04 0.15 9.4 T 8 -210.8683549 -0.104943E-06 0.502E-04 0.15 18.0 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -208.0647709 Eh change -0.1181485E-03 Eh gradient norm : 0.0018869 Eh/α predicted -0.1008535E-03 ( -14.64%) displ. norm : 0.3521464 α lambda -0.6318355E-04 maximum displ.: 0.1420717 α in ANC's #5, #12, #4, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -210.8673346 -0.210867E+03 0.435E-02 0.16 0.0 T 2 -210.8672408 0.938528E-04 0.427E-02 0.13 1.0 T 3 -210.8672078 0.329958E-04 0.441E-02 0.17 1.0 T 4 -210.8673377 -0.129955E-03 0.264E-02 0.15 1.0 T 5 -210.8673453 -0.752626E-05 0.321E-03 0.15 2.8 T 6 -210.8673458 -0.570753E-06 0.177E-03 0.15 5.1 T 7 -210.8673461 -0.298675E-06 0.718E-04 0.15 12.6 T 8 -210.8673461 0.179266E-07 0.776E-04 0.15 11.6 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.081 sec * total energy : -208.0648198 Eh change -0.4892239E-04 Eh gradient norm : 0.0032640 Eh/α predicted -0.3333442E-04 ( -31.86%) displ. norm : 0.1252767 α lambda -0.4488621E-04 maximum displ.: 0.0577888 α in ANC's #5, #12, #4, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -210.8684582 -0.210868E+03 0.159E-02 0.15 0.0 T 2 -210.8684423 0.159411E-04 0.153E-02 0.16 1.0 T 3 -210.8684275 0.147346E-04 0.192E-02 0.14 1.0 T 4 -210.8684588 -0.313082E-04 0.106E-02 0.15 1.0 T 5 -210.8684607 -0.186907E-05 0.187E-03 0.15 4.8 T 6 -210.8684608 -0.126175E-06 0.850E-04 0.15 10.6 T 7 -210.8684608 -0.216208E-07 0.312E-04 0.15 28.9 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.081 sec * total energy : -208.0648562 Eh change -0.3641587E-04 Eh gradient norm : 0.0020744 Eh/α predicted -0.2279756E-04 ( -37.40%) displ. norm : 0.2253289 α lambda -0.8811879E-04 maximum displ.: 0.1107343 α in ANC's #5, #12, #4, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -210.8712717 -0.210871E+03 0.280E-02 0.14 0.0 T 2 -210.8712530 0.186067E-04 0.232E-02 0.16 1.0 T 3 -210.8711821 0.709792E-04 0.326E-02 0.13 1.0 T 4 -210.8712558 -0.736905E-04 0.224E-02 0.16 1.0 T 5 -210.8712740 -0.182437E-04 0.353E-03 0.15 2.6 T 6 -210.8712753 -0.130035E-05 0.100E-03 0.15 9.0 T 7 -210.8712753 -0.152971E-07 0.438E-04 0.15 20.6 T 8 -210.8712753 -0.157064E-08 0.372E-04 0.15 24.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.081 sec * total energy : -208.0649202 Eh change -0.6394506E-04 Eh gradient norm : 0.0019576 Eh/α predicted -0.4629767E-04 ( -27.60%) displ. norm : 0.3720523 α lambda -0.5960888E-04 maximum displ.: 0.1871027 α in ANC's #5, #12, #4, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -210.8714587 -0.210871E+03 0.441E-02 0.14 0.0 T 2 -210.8714388 0.198177E-04 0.329E-02 0.16 1.0 T 3 -210.8712561 0.182687E-03 0.518E-02 0.12 1.0 T 4 -210.8713853 -0.129198E-03 0.352E-02 0.16 1.0 T 5 -210.8714612 -0.758685E-04 0.474E-03 0.15 1.9 T 6 -210.8714634 -0.216964E-05 0.135E-03 0.15 6.7 T 7 -210.8714634 -0.269168E-07 0.810E-04 0.15 11.1 T 8 -210.8714634 -0.115580E-07 0.559E-04 0.15 16.1 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.080 sec * total energy : -208.0649751 Eh change -0.5495056E-04 Eh gradient norm : 0.0032300 Eh/α predicted -0.3164132E-04 ( -42.42%) displ. norm : 0.1059303 α lambda -0.3071206E-04 maximum displ.: 0.0604762 α in ANC's #5, #4, #15, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -210.8713379 -0.210871E+03 0.123E-02 0.15 0.0 T 2 -210.8713337 0.412781E-05 0.105E-02 0.14 1.0 T 3 -210.8713233 0.104922E-04 0.129E-02 0.15 1.0 T 4 -210.8713350 -0.117022E-04 0.113E-02 0.14 1.0 T 5 -210.8713385 -0.350802E-05 0.127E-03 0.15 7.1 T 6 -210.8713385 -0.817142E-07 0.494E-04 0.15 18.2 T 7 -210.8713385 -0.194635E-08 0.213E-04 0.15 42.3 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.081 sec * total energy : -208.0649999 Eh change -0.2479719E-04 Eh gradient norm : 0.0019775 Eh/α predicted -0.1552883E-04 ( -37.38%) displ. norm : 0.2461480 α lambda -0.4083445E-04 maximum displ.: 0.1431342 α in ANC's #5, #4, #1, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -210.8692683 -0.210869E+03 0.285E-02 0.15 0.0 T 2 -210.8692392 0.290691E-04 0.258E-02 0.14 1.0 T 3 -210.8691992 0.400547E-04 0.302E-02 0.16 1.0 T 4 -210.8692634 -0.642278E-04 0.217E-02 0.14 1.0 T 5 -210.8692721 -0.867052E-05 0.226E-03 0.15 4.0 T 6 -210.8692723 -0.244572E-06 0.114E-03 0.15 7.9 T 7 -210.8692724 -0.653123E-07 0.499E-04 0.15 18.1 T 8 -210.8692724 0.117377E-07 0.468E-04 0.15 19.3 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.081 sec * total energy : -208.0650337 Eh change -0.3381960E-04 Eh gradient norm : 0.0017498 Eh/α predicted -0.2096851E-04 ( -38.00%) displ. norm : 0.0811218 α lambda -0.1138984E-04 maximum displ.: 0.0526716 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -210.8699370 -0.210870E+03 0.903E-03 0.15 0.0 T 2 -210.8699370 -0.121612E-07 0.638E-03 0.15 1.4 T 3 -210.8699369 0.183235E-06 0.728E-03 0.15 1.2 T 4 -210.8699368 0.806963E-08 0.193E-03 0.15 4.7 T 5 -210.8699369 -0.513863E-07 0.145E-03 0.15 6.2 T 6 -210.8699371 -0.239636E-06 0.267E-04 0.15 33.8 T 7 -210.8699371 -0.265885E-09 0.122E-04 0.15 73.7 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.081 sec * total energy : -208.0650479 Eh change -0.1422698E-04 Eh gradient norm : 0.0012378 Eh/α predicted -0.5715807E-05 ( -59.82%) displ. norm : 0.1241575 α lambda -0.1841321E-04 maximum displ.: 0.0779624 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -210.8705950 -0.210871E+03 0.138E-02 0.15 0.0 T 2 -210.8705922 0.279883E-05 0.101E-02 0.15 1.0 T 3 -210.8705688 0.234487E-04 0.158E-02 0.14 1.0 T 4 -210.8705916 -0.228108E-04 0.109E-02 0.15 1.0 T 5 -210.8705955 -0.394032E-05 0.244E-03 0.15 3.7 T 6 -210.8705956 -0.736388E-07 0.568E-04 0.15 15.9 T 7 -210.8705956 -0.124166E-07 0.279E-04 0.15 32.4 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.081 sec * total energy : -208.0650673 Eh change -0.1930825E-04 Eh gradient norm : 0.0008043 Eh/α predicted -0.9273303E-05 ( -51.97%) displ. norm : 0.1254719 α lambda -0.1224679E-04 maximum displ.: 0.0796325 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -210.8710794 -0.210871E+03 0.126E-02 0.15 0.0 T 2 -210.8710794 -0.166544E-07 0.841E-03 0.15 1.1 T 3 -210.8710786 0.837329E-06 0.115E-02 0.15 1.0 T 4 -210.8710790 -0.404614E-06 0.230E-03 0.15 3.9 T 5 -210.8710793 -0.313267E-06 0.151E-03 0.15 6.0 T 6 -210.8710796 -0.269417E-06 0.379E-04 0.15 23.8 T 7 -210.8710796 -0.518131E-08 0.215E-04 0.15 41.8 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.081 sec * total energy : -208.0650815 Eh change -0.1423919E-04 Eh gradient norm : 0.0011516 Eh/α predicted -0.6171078E-05 ( -56.66%) displ. norm : 0.1466718 α lambda -0.1339601E-04 maximum displ.: 0.0913611 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -210.8709658 -0.210871E+03 0.142E-02 0.15 0.0 T 2 -210.8709655 0.307293E-06 0.948E-03 0.15 1.0 T 3 -210.8709594 0.610512E-05 0.141E-02 0.15 1.0 T 4 -210.8709624 -0.299500E-05 0.695E-03 0.15 1.3 T 5 -210.8709660 -0.359256E-05 0.102E-03 0.15 8.8 T 6 -210.8709660 -0.324075E-07 0.320E-04 0.15 28.2 T 7 -210.8709660 -0.152693E-08 0.241E-04 0.15 37.5 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.081 sec * total energy : -208.0650992 Eh change -0.1775296E-04 Eh gradient norm : 0.0012040 Eh/α predicted -0.6764357E-05 ( -61.90%) displ. norm : 0.2422662 α lambda -0.2313814E-04 maximum displ.: 0.1480518 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -210.8703960 -0.210870E+03 0.239E-02 0.15 0.0 T 2 -210.8703958 0.170761E-06 0.159E-02 0.15 1.0 T 3 -210.8703915 0.431468E-05 0.218E-02 0.15 1.0 T 4 -210.8703935 -0.194446E-05 0.576E-03 0.15 1.6 T 5 -210.8703964 -0.292330E-05 0.142E-03 0.15 6.3 T 6 -210.8703965 -0.105999E-06 0.469E-04 0.15 19.2 T 7 -210.8703965 -0.294816E-08 0.401E-04 0.15 22.5 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.081 sec * total energy : -208.0651286 Eh change -0.2931442E-04 Eh gradient norm : 0.0009738 Eh/α predicted -0.1187229E-04 ( -59.50%) displ. norm : 0.3405256 α lambda -0.2803472E-04 maximum displ.: 0.2077648 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -210.8699585 -0.210870E+03 0.340E-02 0.15 0.0 T 2 -210.8699576 0.937715E-06 0.220E-02 0.15 1.0 T 3 -210.8699309 0.266906E-04 0.310E-02 0.16 1.0 T 4 -210.8699447 -0.137456E-04 0.135E-02 0.14 1.0 T 5 -210.8699594 -0.147370E-04 0.209E-03 0.15 4.3 T 6 -210.8699596 -0.150028E-06 0.603E-04 0.15 14.9 T 7 -210.8699596 -0.482316E-09 0.433E-04 0.15 20.8 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.081 sec * total energy : -208.0651615 Eh change -0.3294121E-04 Eh gradient norm : 0.0011066 Eh/α predicted -0.1474234E-04 ( -55.25%) displ. norm : 0.3424551 α lambda -0.2340245E-04 maximum displ.: 0.2088853 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -210.8692384 -0.210869E+03 0.349E-02 0.15 0.0 T 2 -210.8692381 0.353351E-06 0.232E-02 0.15 1.0 T 3 -210.8692326 0.552328E-05 0.301E-02 0.15 1.0 T 4 -210.8692376 -0.508000E-05 0.655E-03 0.15 1.4 T 5 -210.8692387 -0.105337E-05 0.266E-03 0.15 3.4 T 6 -210.8692393 -0.592271E-06 0.691E-04 0.15 13.0 T 7 -210.8692393 -0.201807E-07 0.469E-04 0.15 19.2 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.081 sec * total energy : -208.0651891 Eh change -0.2762139E-04 Eh gradient norm : 0.0013932 Eh/α predicted -0.1231187E-04 ( -55.43%) displ. norm : 0.3495517 α lambda -0.2464987E-04 maximum displ.: 0.2133252 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -210.8696672 -0.210870E+03 0.363E-02 0.15 0.0 T 2 -210.8696668 0.418959E-06 0.243E-02 0.15 1.0 T 3 -210.8696609 0.590652E-05 0.309E-02 0.15 1.0 T 4 -210.8696651 -0.421575E-05 0.616E-03 0.15 1.5 T 5 -210.8696667 -0.160766E-05 0.419E-03 0.15 2.2 T 6 -210.8696680 -0.135436E-05 0.656E-04 0.15 13.8 T 7 -210.8696680 -0.265192E-08 0.332E-04 0.15 27.2 T 8 -210.8696680 0.961492E-08 0.368E-04 0.15 24.5 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.081 sec * total energy : -208.0652208 Eh change -0.3162901E-04 Eh gradient norm : 0.0013514 Eh/α predicted -0.1299835E-04 ( -58.90%) displ. norm : 0.5125225 α lambda -0.3806881E-04 maximum displ.: 0.3112222 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -210.8695213 -0.210870E+03 0.540E-02 0.15 0.0 T 2 -210.8695188 0.241711E-05 0.359E-02 0.15 1.0 T 3 -210.8694816 0.372867E-04 0.470E-02 0.16 1.0 T 4 -210.8694917 -0.101855E-04 0.187E-02 0.14 1.0 T 5 -210.8695224 -0.306417E-04 0.589E-03 0.15 1.5 T 6 -210.8695234 -0.995888E-06 0.103E-03 0.15 8.8 T 7 -210.8695234 -0.159185E-07 0.561E-04 0.15 16.1 T 8 -210.8695234 0.128148E-07 0.531E-04 0.15 17.0 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -208.0652670 Eh change -0.4629156E-04 Eh gradient norm : 0.0014781 Eh/α predicted -0.2125821E-04 ( -54.08%) displ. norm : 0.5715023 α lambda -0.4093300E-04 maximum displ.: 0.3452327 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -210.8698690 -0.210870E+03 0.604E-02 0.15 0.0 T 2 -210.8698683 0.651503E-06 0.396E-02 0.15 1.0 T 3 -210.8698463 0.219816E-04 0.555E-02 0.15 1.0 T 4 -210.8698626 -0.162417E-04 0.153E-02 0.16 1.0 T 5 -210.8698686 -0.606679E-05 0.545E-03 0.15 1.7 T 6 -210.8698713 -0.269789E-05 0.116E-03 0.15 7.8 T 7 -210.8698714 -0.394853E-07 0.533E-04 0.15 16.9 T 8 -210.8698713 0.294712E-07 0.514E-04 0.15 17.5 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.081 sec * total energy : -208.0653111 Eh change -0.4402822E-04 Eh gradient norm : 0.0017216 Eh/α predicted -0.2343882E-04 ( -46.76%) displ. norm : 0.4665541 α lambda -0.3049494E-04 maximum displ.: 0.2784504 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -210.8707355 -0.210871E+03 0.485E-02 0.16 0.0 T 2 -210.8707109 0.246195E-04 0.358E-02 0.14 1.0 T 3 -210.8705799 0.131009E-03 0.507E-02 0.18 1.0 T 4 -210.8707143 -0.134425E-03 0.266E-02 0.15 1.0 T 5 -210.8707394 -0.250336E-04 0.401E-03 0.15 2.3 T 6 -210.8707397 -0.357353E-06 0.119E-03 0.15 7.6 T 7 -210.8707398 -0.371251E-07 0.561E-04 0.15 16.1 T 8 -210.8707398 -0.630931E-08 0.381E-04 0.15 23.7 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.081 sec * total energy : -208.0653423 Eh change -0.3124003E-04 Eh gradient norm : 0.0015443 Eh/α predicted -0.1672528E-04 ( -46.46%) displ. norm : 0.3714555 α lambda -0.2146796E-04 maximum displ.: 0.2183710 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -210.8710627 -0.210871E+03 0.379E-02 0.15 0.0 T 2 -210.8710630 -0.353613E-06 0.234E-02 0.15 1.0 T 3 -210.8710584 0.463202E-05 0.291E-02 0.15 1.0 T 4 -210.8710629 -0.445868E-05 0.459E-03 0.15 2.0 T 5 -210.8710632 -0.384803E-06 0.247E-03 0.15 3.7 T 6 -210.8710636 -0.339896E-06 0.108E-03 0.15 8.3 T 7 -210.8710636 -0.526974E-07 0.449E-04 0.15 20.1 T 8 -210.8710636 -0.747320E-08 0.224E-04 0.15 40.3 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.081 sec * total energy : -208.0653677 Eh change -0.2538882E-04 Eh gradient norm : 0.0009408 Eh/α predicted -0.1139315E-04 ( -55.13%) displ. norm : 0.3384164 α lambda -0.2482800E-04 maximum displ.: 0.1869093 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -210.8722165 -0.210872E+03 0.342E-02 0.15 0.0 T 2 -210.8722029 0.135529E-04 0.227E-02 0.15 1.0 T 3 -210.8719784 0.224536E-03 0.485E-02 0.19 1.0 T 4 -210.8722044 -0.225962E-03 0.116E-02 0.16 1.0 T 5 -210.8722186 -0.142525E-04 0.227E-03 0.15 4.0 T 6 -210.8722187 -0.106012E-06 0.984E-04 0.15 9.2 T 7 -210.8722188 -0.435172E-07 0.543E-04 0.15 16.6 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.081 sec * total energy : -208.0653980 Eh change -0.3025013E-04 Eh gradient norm : 0.0016374 Eh/α predicted -0.1304765E-04 ( -56.87%) displ. norm : 0.4934925 α lambda -0.3645055E-04 maximum displ.: 0.2697465 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -210.8706846 -0.210871E+03 0.489E-02 0.15 0.0 T 2 -210.8706758 0.881040E-05 0.305E-02 0.15 1.0 T 3 -210.8704104 0.265406E-03 0.580E-02 0.19 1.0 T 4 -210.8706834 -0.272984E-03 0.103E-02 0.16 1.0 T 5 -210.8706869 -0.350625E-05 0.231E-03 0.15 3.9 T 6 -210.8706872 -0.283061E-06 0.112E-03 0.15 8.0 T 7 -210.8706872 -0.684065E-07 0.649E-04 0.15 13.9 T 8 -210.8706872 -0.519577E-08 0.375E-04 0.15 24.1 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.081 sec * total energy : -208.0654387 Eh change -0.4075332E-04 Eh gradient norm : 0.0014908 Eh/α predicted -0.2020003E-04 ( -50.43%) displ. norm : 0.4217618 α lambda -0.3376703E-04 maximum displ.: 0.2320583 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -210.8718503 -0.210872E+03 0.420E-02 0.16 0.0 T 2 -210.8718186 0.316611E-04 0.299E-02 0.14 1.0 T 3 -210.8715433 0.275313E-03 0.604E-02 0.19 1.0 T 4 -210.8718084 -0.265094E-03 0.174E-02 0.17 1.0 T 5 -210.8718538 -0.453918E-04 0.455E-03 0.16 2.0 T 6 -210.8718549 -0.110237E-05 0.151E-03 0.15 6.0 T 7 -210.8718550 -0.168032E-06 0.665E-04 0.15 13.5 T 8 -210.8718550 0.919195E-08 0.469E-04 0.15 19.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.081 sec * total energy : -208.0654725 Eh change -0.3377814E-04 Eh gradient norm : 0.0016781 Eh/α predicted -0.1822066E-04 ( -46.06%) displ. norm : 0.3545003 α lambda -0.2329814E-04 maximum displ.: 0.1974981 α in ANC's #3, #5, #4, ... * RMSD in coord.: 0.5670685 α energy gain -0.1167309E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0001873782782840E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010012 0.010056 0.010080 0.010140 0.010197 0.010258 0.010354 0.010363 0.010429 0.010482 0.010661 Highest eigenvalues 2.197028 2.198956 2.216833 2.339640 2.347436 2.348045 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -210.8709973 -0.210871E+03 0.349E-02 0.16 0.0 T 2 -210.8709776 0.197311E-04 0.245E-02 0.14 1.0 T 3 -210.8707791 0.198516E-03 0.487E-02 0.19 1.0 T 4 -210.8709801 -0.201091E-03 0.152E-02 0.16 1.0 T 5 -210.8709994 -0.192538E-04 0.368E-03 0.16 2.5 T 6 -210.8710004 -0.104064E-05 0.859E-04 0.15 10.5 T 7 -210.8710005 -0.205616E-07 0.510E-04 0.15 17.7 T 8 -210.8710005 0.699558E-08 0.362E-04 0.15 24.9 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -208.0654952 Eh change -0.2271540E-04 Eh gradient norm : 0.0015501 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0377845 α lambda -0.1129144E-04 maximum displ.: 0.0148467 α in ANC's #20, #8, #7, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -210.8713786 -0.210871E+03 0.748E-03 0.15 0.0 T 2 -210.8713642 0.144757E-04 0.112E-02 0.16 1.0 T 3 -210.8713790 -0.148768E-04 0.655E-03 0.15 1.4 T 4 -210.8713796 -0.577336E-06 0.334E-03 0.15 2.7 T 5 -210.8713802 -0.542033E-06 0.243E-03 0.15 3.7 T 6 -210.8713808 -0.587677E-06 0.339E-04 0.15 26.6 T 7 -210.8713808 -0.176814E-08 0.184E-04 0.15 49.0 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.081 sec * total energy : -208.0655082 Eh change -0.1299007E-04 Eh gradient norm : 0.0007380 Eh/α predicted -0.6094393E-05 ( -53.08%) displ. norm : 0.0946507 α lambda -0.1762303E-04 maximum displ.: 0.0377017 α in ANC's #20, #8, #7, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -210.8715047 -0.210872E+03 0.157E-02 0.15 0.0 T 2 -210.8715014 0.334491E-05 0.135E-02 0.16 1.0 T 3 -210.8714944 0.694146E-05 0.154E-02 0.15 1.0 T 4 -210.8715019 -0.750466E-05 0.107E-02 0.16 1.0 T 5 -210.8715052 -0.329079E-05 0.287E-03 0.15 3.1 T 6 -210.8715059 -0.714960E-06 0.704E-04 0.15 12.8 T 7 -210.8715060 -0.294863E-07 0.217E-04 0.15 41.5 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.081 sec * total energy : -208.0655248 Eh change -0.1658517E-04 Eh gradient norm : 0.0016050 Eh/α predicted -0.8849044E-05 ( -46.64%) displ. norm : 0.0967608 α lambda -0.1243328E-04 maximum displ.: 0.0398034 α in ANC's #8, #20, #7, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -210.8714565 -0.210871E+03 0.154E-02 0.15 0.0 T 2 -210.8714237 0.327696E-04 0.204E-02 0.16 1.0 T 3 -210.8714533 -0.296513E-04 0.129E-02 0.15 1.0 T 4 -210.8714539 -0.601246E-06 0.933E-03 0.15 1.0 T 5 -210.8714612 -0.722564E-05 0.271E-03 0.15 3.3 T 6 -210.8714613 -0.121048E-06 0.792E-04 0.15 11.4 T 7 -210.8714613 -0.661649E-08 0.331E-04 0.15 27.2 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.081 sec * total energy : -208.0655332 Eh change -0.8411700E-05 Eh gradient norm : 0.0013951 Eh/α predicted -0.6243786E-05 ( -25.77%) displ. norm : 0.0542767 α lambda -0.7575124E-05 maximum displ.: 0.0253007 α in ANC's #8, #7, #19, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -210.8713858 -0.210871E+03 0.811E-03 0.15 0.0 T 2 -210.8713760 0.979169E-05 0.107E-02 0.15 1.0 T 3 -210.8713841 -0.801314E-05 0.727E-03 0.15 1.2 T 4 -210.8713850 -0.980554E-06 0.513E-03 0.15 1.8 T 5 -210.8713870 -0.198802E-05 0.113E-03 0.15 8.0 T 6 -210.8713871 -0.507970E-07 0.435E-04 0.15 20.7 T 7 -210.8713871 -0.454861E-08 0.236E-04 0.15 38.2 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.081 sec * total energy : -208.0655403 Eh change -0.7151677E-05 Eh gradient norm : 0.0006738 Eh/α predicted -0.3795580E-05 ( -46.93%) displ. norm : 0.0631347 α lambda -0.6966551E-05 maximum displ.: 0.0299044 α in ANC's #8, #7, #19, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -210.8715478 -0.210872E+03 0.879E-03 0.15 0.0 T 2 -210.8715474 0.415480E-06 0.677E-03 0.15 1.3 T 3 -210.8715458 0.153659E-05 0.708E-03 0.15 1.3 T 4 -210.8715449 0.913438E-06 0.756E-03 0.15 1.2 T 5 -210.8715479 -0.299387E-05 0.129E-03 0.15 7.0 T 6 -210.8715480 -0.793030E-07 0.292E-04 0.15 30.8 T 7 -210.8715480 -0.494634E-08 0.179E-04 0.15 50.3 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.081 sec * total energy : -208.0655481 Eh change -0.7733454E-05 Eh gradient norm : 0.0007895 Eh/α predicted -0.3491821E-05 ( -54.85%) displ. norm : 0.1145203 α lambda -0.9190292E-05 maximum displ.: 0.0545740 α in ANC's #8, #7, #19, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -210.8715326 -0.210872E+03 0.148E-02 0.15 0.0 T 2 -210.8715310 0.162699E-05 0.116E-02 0.15 1.0 T 3 -210.8715239 0.704346E-05 0.131E-02 0.15 1.0 T 4 -210.8715214 0.250693E-05 0.120E-02 0.16 1.0 T 5 -210.8715329 -0.115002E-04 0.184E-03 0.15 4.9 T 6 -210.8715331 -0.207390E-06 0.425E-04 0.15 21.2 T 7 -210.8715331 -0.806222E-08 0.279E-04 0.15 32.4 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.081 sec * total energy : -208.0655580 Eh change -0.9891096E-05 Eh gradient norm : 0.0010295 Eh/α predicted -0.4623299E-05 ( -53.26%) displ. norm : 0.1219449 α lambda -0.7233368E-05 maximum displ.: 0.0599764 α in ANC's #8, #7, #19, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -210.8715080 -0.210872E+03 0.150E-02 0.15 0.0 T 2 -210.8714912 0.168074E-04 0.160E-02 0.16 1.0 T 3 -210.8714918 -0.616776E-06 0.157E-02 0.14 1.0 T 4 -210.8715083 -0.165274E-04 0.881E-03 0.15 1.0 T 5 -210.8715101 -0.178338E-05 0.101E-03 0.15 8.9 T 6 -210.8715102 -0.320034E-07 0.531E-04 0.15 17.0 T 7 -210.8715102 -0.107424E-07 0.264E-04 0.15 34.1 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.081 sec * total energy : -208.0655657 Eh change -0.7779016E-05 Eh gradient norm : 0.0007885 Eh/α predicted -0.3644210E-05 ( -53.15%) displ. norm : 0.1114914 α lambda -0.6001274E-05 maximum displ.: 0.0562514 α in ANC's #8, #7, #1, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -210.8716486 -0.210872E+03 0.126E-02 0.15 0.0 T 2 -210.8716426 0.598714E-05 0.113E-02 0.15 1.0 T 3 -210.8716305 0.120704E-04 0.154E-02 0.14 1.0 T 4 -210.8716490 -0.185334E-04 0.722E-03 0.15 1.2 T 5 -210.8716493 -0.303410E-06 0.795E-04 0.15 11.3 T 6 -210.8716494 -0.182297E-07 0.413E-04 0.15 21.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.081 sec * total energy : -208.0655724 Eh change -0.6637834E-05 Eh gradient norm : 0.0005333 Eh/α predicted -0.3017987E-05 ( -54.53%) displ. norm : 0.1137658 α lambda -0.5890422E-05 maximum displ.: 0.0582804 α in ANC's #8, #7, #1, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -210.8716962 -0.210872E+03 0.123E-02 0.15 0.0 T 2 -210.8716949 0.134981E-05 0.977E-03 0.15 1.0 T 3 -210.8716892 0.570978E-05 0.117E-02 0.14 1.0 T 4 -210.8716910 -0.184674E-05 0.105E-02 0.15 1.0 T 5 -210.8716966 -0.554954E-05 0.112E-03 0.15 8.0 T 6 -210.8716966 -0.449014E-07 0.441E-04 0.15 20.4 T 7 -210.8716966 -0.118819E-07 0.205E-04 0.15 44.0 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.081 sec * total energy : -208.0655791 Eh change -0.6689501E-05 Eh gradient norm : 0.0006399 Eh/α predicted -0.2965921E-05 ( -55.66%) displ. norm : 0.1230908 α lambda -0.5782794E-05 maximum displ.: 0.0632565 α in ANC's #8, #7, #1, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -210.8716336 -0.210872E+03 0.128E-02 0.15 0.0 T 2 -210.8716332 0.342548E-06 0.987E-03 0.15 1.0 T 3 -210.8716318 0.139866E-05 0.959E-03 0.15 1.0 T 4 -210.8716263 0.548608E-05 0.869E-03 0.14 1.0 T 5 -210.8716339 -0.755952E-05 0.169E-03 0.15 5.3 T 6 -210.8716340 -0.689239E-07 0.446E-04 0.15 20.2 T 7 -210.8716340 -0.722281E-08 0.186E-04 0.15 48.4 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.081 sec * total energy : -208.0655855 Eh change -0.6439167E-05 Eh gradient norm : 0.0007076 Eh/α predicted -0.2912742E-05 ( -54.77%) displ. norm : 0.1246331 α lambda -0.5235741E-05 maximum displ.: 0.0642140 α in ANC's #8, #7, #1, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -210.8716433 -0.210872E+03 0.129E-02 0.15 0.0 T 2 -210.8716376 0.566649E-05 0.114E-02 0.14 1.0 T 3 -210.8716280 0.965774E-05 0.148E-02 0.16 1.0 T 4 -210.8716434 -0.154205E-04 0.752E-03 0.15 1.2 T 5 -210.8716442 -0.787564E-06 0.140E-03 0.15 6.5 T 6 -210.8716443 -0.911315E-07 0.385E-04 0.15 23.4 T 7 -210.8716443 -0.990156E-09 0.205E-04 0.15 44.0 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.081 sec * total energy : -208.0655912 Eh change -0.5704590E-05 Eh gradient norm : 0.0005869 Eh/α predicted -0.2639399E-05 ( -53.73%) displ. norm : 0.1159432 α lambda -0.4258052E-05 maximum displ.: 0.0604831 α in ANC's #8, #7, #1, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -210.8715877 -0.210872E+03 0.122E-02 0.15 0.0 T 2 -210.8715813 0.641659E-05 0.111E-02 0.14 1.0 T 3 -210.8715716 0.970707E-05 0.149E-02 0.16 1.0 T 4 -210.8715880 -0.163820E-04 0.539E-03 0.15 1.7 T 5 -210.8715885 -0.498146E-06 0.823E-04 0.15 11.0 T 6 -210.8715885 -0.606824E-07 0.298E-04 0.15 30.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.081 sec * total energy : -208.0655959 Eh change -0.4727666E-05 Eh gradient norm : 0.0003958 Eh/α predicted -0.2143628E-05 ( -54.66%) displ. norm : 0.1034879 α lambda -0.3728373E-05 maximum displ.: 0.0542713 α in ANC's #8, #7, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 105 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0486888 Eh -30.5527 kcal/mol total RMSD : 2.2845170 a0 1.2089 Å total power (kW/mol): -1.2174517 (step) -4.1718 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 30.642 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.792 sec ( 2.586%) ANC generation ... 0 min, 0.077 sec ( 0.252%) coordinate transformation ... 0 min, 0.010 sec ( 0.033%) single point calculation ... 0 min, 29.315 sec ( 95.668%) optimization log ... 0 min, 0.133 sec ( 0.434%) hessian update ... 0 min, 0.013 sec ( 0.044%) rational function ... 0 min, 0.057 sec ( 0.186%) ================ final structure: ================ 123 xtb: 6.5.1 (b24c23e) N -3.20541581336334 4.03374175728658 5.70912570788788 Mo -3.21968813404638 2.66622029521313 4.30011432025299 N -3.49426390853923 1.09849075145010 5.50918480717191 C -2.33542054938785 0.50608192438997 6.14179689413990 C -1.33789659380905 1.61754349669242 6.43762868577384 N -1.23085800101380 2.59511626863967 5.33302292364352 C -0.90319631456915 3.91291415174242 5.92032359247840 C -2.16207277156591 4.48911633736021 6.57750577380389 C -0.15770362818406 2.21039897326375 4.39204713063848 C -0.66358606976311 1.11929745793773 3.44659469255625 N -2.03410111650696 1.49016626262882 3.24542120149665 H -2.11027986817945 5.58532815732182 6.62048852952772 H -2.31160109650435 4.12517391125724 7.60445579803640 H -0.60202364960357 4.58048848715770 5.10915229268501 H -0.07524232365220 3.82508200016035 6.63095481529460 H -0.58193347985063 0.11424301621443 3.87942215172526 H -0.09547630749175 1.13276815972877 2.50672497625073 H 0.73838503446303 1.89196500225875 4.93333847816575 H 0.09047860935145 3.09117326684322 3.79364065835173 H -2.61116097257173 0.04176671177935 7.09554406482847 H -1.91116060937026 -0.27424849394251 5.49771531407792 H -1.69616579286951 2.14551779393212 7.32319632405811 H -0.35466475339666 1.19225583835317 6.66001047349361 C -10.57767805266240 -0.35933268038051 6.57045530902540 C -9.86540240197267 0.89250633567170 7.03029806811530 O -10.35896738021718 2.00036532659797 6.92427848987815 N -8.63133123279616 0.64394482616814 7.54780726185709 C -7.71783639850608 1.53936146089480 8.09277380974557 C -6.52674256267544 1.01877081922538 8.60412837171403 C -5.59170506352906 1.84990120940226 9.18439135701165 C -5.85330975240159 3.20515113030926 9.26528770749526 F -4.90949912599203 4.01469378484660 9.80789168561576 C -7.01870435478784 3.75870291634970 8.74920359633938 C -7.25137955124905 5.23290170750017 8.80354918918177 O -7.21734334330492 5.87049769229327 9.82954186848959 C -7.49431099347563 5.85667638278131 7.43959981668217 C -6.62907157427912 5.18512605519920 6.41594021693974 C -7.16750513273903 4.54898475629156 5.29037228167379 C -6.34881884061516 3.81363342456498 4.45794416171862 N -5.04478509169156 3.67920005352480 4.68033044116816 C -4.50207241438077 4.34782844636170 5.74058464560500 C -5.26039652719897 5.11538015180213 6.62289004042907 C -7.94664191200372 2.91087364079575 8.15631530754208 C 1.16550776748649 -3.08729059746625 5.76327174941743 C 0.12148955240302 -2.92229693877048 4.68760752247387 O -0.68348056668954 -2.01208542690182 4.67086566978281 N 0.19456145493485 -3.88593466595133 3.72445642485460 C -0.60055551827851 -4.02790212861680 2.58463160423971 C -0.09751944952107 -4.77089999521257 1.51524705646325 C -0.83926831058570 -4.92877916431672 0.36125977794839 C -2.08295133474552 -4.33133548041135 0.27668486079675 F -2.80545476588852 -4.48061593367272 -0.86163213150609 C -2.62259498449070 -3.60880645329443 1.33457156189390 C -3.99107538903057 -3.01463685045027 1.22901304726549 O -4.90319493964487 -3.36545653189905 1.93974454206665 C -4.11441073724400 -1.89185691859678 0.21367000354960 C -4.07443200771234 -0.63233039596260 1.03645800504055 C -5.24030114419478 0.11475248881619 1.25746077778740 C -5.21192416976341 1.20614023840892 2.09882771549798 N -4.10404415813891 1.58793682360502 2.73139223179774 C -2.95201398809298 0.88721924655747 2.49082135243498 C -2.90106835809310 -0.22700638877673 1.65223441148286 C -1.87425086812251 -3.47227906459052 2.49661313680584 C -9.90810464870582 -5.85124572266809 13.41067494616436 C -9.09556191642461 -6.39274733192799 12.25864446389742 O -8.73773931619550 -7.54801004615843 12.17287404795029 N -8.80988045110787 -5.42934071742650 11.32705427527619 C -8.09558558493404 -5.53952218560457 10.13646967039469 C -7.54840625578343 -6.74213065819226 9.68399485131071 C -6.85763923470371 -6.77333340664003 8.48756145265222 C -6.69603311585537 -5.62141581264623 7.74151251079723 F -6.01724524842397 -5.72781389050341 6.57559748993989 C -7.22444718194027 -4.39747951979397 8.16091711267729 C -7.11748477959506 -3.10609072303674 7.44443083428889 O -7.78999179854378 -2.15222089536964 7.81021893102504 C -6.15554309348005 -3.01141297633376 6.28480319213206 C -5.97605601094331 -1.59864066906624 5.80867623948026 C -7.04090977124290 -0.90765074513463 5.23014804118587 C -6.82959181696145 0.40312630661167 4.84413223543263 N -5.67627519765531 1.02922500192695 4.96013556246761 C -4.63402269128661 0.37563435225813 5.49440413146522 C -4.76617964244413 -0.95164977355019 5.95256955507543 C -7.92778753303804 -4.39348853069551 9.36895206164514 H -10.22637635614349 -1.23978093711299 7.10000492897971 H -11.64802377971254 -0.23676919439426 6.71591844798759 H -10.40023341085677 -0.48953416149761 5.50405592931476 H -8.32230377926378 -0.32548339453568 7.55943511962794 H -6.34571015187587 -0.04295578227156 8.54228020307609 H -4.66932565586947 1.46284421435443 9.58683769573663 H -7.29170850039633 6.92807555501525 7.51048223947405 H -8.55046152663059 5.72571186981733 7.19395388100266 H -8.22416075510242 4.60897610882180 5.08687581582133 H -6.75569306756477 3.30767776744325 3.59598686783775 H -4.79507265313062 5.59359277638579 7.47106314320622 H -8.86755683357603 3.30781905799558 7.76451331682749 H 2.15976659021271 -2.95353979823781 5.34121513491582 H 1.00762285785590 -2.34600188816872 6.54118851451441 H 1.10597632645877 -4.08226441439054 6.19872153656170 H 0.97305001920137 -4.53103653707967 3.78294014642838 H 0.87768672185744 -5.22849549306307 1.58622669194815 H -0.46627829504126 -5.50199578002807 -0.47236244645117 H -3.29518577706346 -1.92501439995728 -0.50306216716613 H -5.07014729290240 -1.97263288107733 -0.30409444186465 H -6.16376000570900 -0.16913967780400 0.77990158607499 H -6.10480164220214 1.78474809660175 2.27957942350920 H -1.97496387796620 -0.76360851494825 1.52164139021483 H -2.28590241920496 -2.91683710256828 3.32248474586573 H -10.10561290683354 -6.65200787910964 14.11739273009958 H -9.36298024720179 -5.05588101299559 13.91472198852968 H -10.85388228231923 -5.45331337453492 13.04860456049376 H -9.16351940949048 -4.49994927813920 11.51965931536835 H -7.67009572861486 -7.63948133837719 10.26672413001659 H -6.43699509773895 -7.69612240122097 8.12041204566452 H -6.55719427646270 -3.62679654239029 5.47308416945578 H -5.19794388388180 -3.44761298205160 6.57541823070216 H -7.99609375007828 -1.38588821817208 5.08465392931612 H -7.63622773339368 0.98285550222222 4.41197813875484 H -3.92808854853982 -1.48105095444535 6.37499257117969 H -8.34279830778848 -3.45051281864826 9.69626525312075 N -2.87992007057587 4.39398205298570 2.73200772854162 H -3.70481069651157 4.47000063297210 2.13276615287212 H -2.08610076941981 4.22583350809777 2.11158931326697 H -2.74141300527652 5.31583572804110 3.15093088071299 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9636 N1-C8=1.4318 N1-C41=1.3345 Mo2-N1=1.9636 Mo2-N3=1.9988 Mo2-N6=2.2422 Mo2-N11=1.9751 Mo2-N40=2.1217 Mo2-C41=2.5588 Mo2-N60=2.0990 Mo2-C61=2.5515 Mo2-N120=2.3579 N3-Mo2=1.9988 N3-C4=1.4471 N3-C81=1.3497 C4-N3=1.4471 C4-C5=1.5225 C4-H20=1.0960 C4-H21=1.0972 C5-C4=1.5225 C5-N6=1.4789 C5-H22=1.0915 C5-H23=1.0941 N6-Mo2=2.2422 N6-C5=1.4789 N6-C7=1.4795 N6-C9=1.4782 C7-N6=1.4795 C7-C8=1.5325 C7-H14=1.0929 C7-H15=1.0946 C8-N1=1.4318 C8-C7=1.5325 C8-H12=1.0983 C8-H13=1.0997 C9-N6=1.4782 C9-C10=1.5298 C9-H18=1.0942 C9-H19=1.0934 C10-C9=1.5298 C10-N11=1.4340 C10-H16=1.0973 C10-H17=1.0983 N11-Mo2=1.9751 N11-C10=1.4340 N11-C61=1.3325 H12-C8=1.0983 H13-C8=1.0997 H14-C7=1.0929 H15-C7=1.0946 H16-C10=1.0973 H17-C10=1.0983 H18-C9=1.0942 H19-C9=1.0934 H20-C4=1.0960 H21-C4=1.0972 H22-C5=1.0915 H23-C5=1.0941 C24-C25=1.5119 C24-H84=1.0858 C24-H85=1.0871 C24-H86=1.0889 C25-C24=1.5119 C25-O26=1.2175 C25-N27=1.3611 O26-C25=1.2175 N27-C25=1.3611 N27-C28=1.3904 N27-H87=1.0176 C28-N27=1.3904 C28-C29=1.3969 C28-C43=1.3919 C29-C28=1.3969 C29-C30=1.3790 C29-H88=1.0788 C30-C29=1.3790 C30-C31=1.3826 C30-H89=1.0782 C31-C30=1.3826 C31-F32=1.3567 C31-C33=1.3896 F32-C31=1.3567 C33-C31=1.3896 C33-C34=1.4934 C33-C43=1.3897 C34-C33=1.4934 C34-O35=1.2084 C34-C36=1.5194 O35-C34=1.2084 C36-C34=1.5194 C36-C37=1.4992 C36-H90=1.0927 C36-H91=1.0922 C37-C36=1.4992 C37-C38=1.4005 C37-C42=1.3860 C38-C37=1.4005 C38-C39=1.3798 C38-H92=1.0777 C39-C38=1.3798 C39-N40=1.3297 C39-H93=1.0791 N40-Mo2=2.1217 N40-C39=1.3297 N40-C41=1.3659 C41-N1=1.3345 C41-Mo2=2.5588 C41-N40=1.3659 C41-C42=1.3938 C42-C37=1.3860 C42-C41=1.3938 C42-H94=1.0792 C43-C28=1.3919 C43-C33=1.3897 C43-H95=1.0766 C44-C45=1.5081 C44-H96=1.0884 C44-H97=1.0861 C44-H98=1.0877 C45-C44=1.5081 C45-O46=1.2152 C45-N47=1.3644 O46-C45=1.2152 N47-C45=1.3644 N47-C48=1.3970 N47-H99=1.0127 C48-N47=1.3970 C48-C49=1.3959 C48-C63=1.3924 C49-C48=1.3959 C49-C50=1.3809 C49-H100=1.0796 C50-C49=1.3809 C50-C51=1.3823 C50-H101=1.0783 C51-C50=1.3823 C51-F52=1.3565 C51-C53=1.3901 F52-C51=1.3565 C53-C51=1.3901 C53-C54=1.4956 C53-C63=1.3889 C54-C53=1.4956 C54-O55=1.2084 C54-C56=1.5188 O55-C54=1.2084 C56-C54=1.5188 C56-C57=1.5050 C56-H102=1.0890 C56-H103=1.0900 C57-C56=1.5050 C57-C58=1.4022 C57-C62=1.3857 C58-C57=1.4022 C58-C59=1.3783 C58-H104=1.0777 C59-C58=1.3783 C59-N60=1.3317 C59-H105=1.0792 N60-Mo2=2.0990 N60-C59=1.3317 N60-C61=1.3697 C61-Mo2=2.5515 C61-N11=1.3325 C61-N60=1.3697 C61-C62=1.3955 C62-C57=1.3857 C62-C61=1.3955 C62-H106=1.0783 C63-C48=1.3924 C63-C53=1.3889 C63-H107=1.0771 C64-C65=1.5102 C64-H108=1.0861 C64-H109=1.0880 C64-H110=1.0881 C65-C64=1.5102 C65-O66=1.2124 C65-N67=1.3703 O66-C65=1.2124 N67-C65=1.3703 N67-C68=1.3928 N67-H111=1.0129 C68-N67=1.3928 C68-C69=1.3966 C68-C83=1.3895 C69-C68=1.3966 C69-C70=1.3819 C69-H112=1.0769 C70-C69=1.3819 C70-C71=1.3819 C70-H113=1.0786 C71-C70=1.3819 C71-F72=1.3533 C71-C73=1.3975 F72-C71=1.3533 C73-C71=1.3975 C73-C74=1.4807 C73-C83=1.3979 C74-C73=1.4807 C74-O75=1.2231 C74-C76=1.5096 O75-C74=1.2231 C76-C74=1.5096 C76-C77=1.5016 C76-H114=1.0949 C76-H115=1.0917 C77-C76=1.5016 C77-C78=1.3950 C77-C82=1.3795 C78-C77=1.3950 C78-C79=1.3827 C78-H116=1.0781 C79-C78=1.3827 C79-N80=1.3174 C79-H117=1.0833 N80-C79=1.3174 N80-C81=1.3412 C81-N3=1.3497 C81-N80=1.3412 C81-C82=1.4103 C82-C77=1.3795 C82-C81=1.4103 C82-H118=1.0775 C83-C68=1.3895 C83-C73=1.3979 C83-H119=1.0810 H84-C24=1.0858 H85-C24=1.0871 H86-C24=1.0889 H87-N27=1.0176 H88-C29=1.0788 H89-C30=1.0782 H90-C36=1.0927 H91-C36=1.0922 H92-C38=1.0777 H93-C39=1.0791 H94-C42=1.0792 H95-C43=1.0766 H96-C44=1.0884 H97-C44=1.0861 H98-C44=1.0877 H99-N47=1.0127 H100-C49=1.0796 H101-C50=1.0783 H102-C56=1.0890 H103-C56=1.0900 H104-C58=1.0777 H105-C59=1.0792 H106-C62=1.0783 H107-C63=1.0771 H108-C64=1.0861 H109-C64=1.0880 H110-C64=1.0881 H111-N67=1.0129 H112-C69=1.0769 H113-C70=1.0786 H114-C76=1.0949 H115-C76=1.0917 H116-C78=1.0781 H117-C79=1.0833 H118-C82=1.0775 H119-C83=1.0810 N120-Mo2=2.3579 N120-H121=1.0224 N120-H122=1.0214 N120-H123=1.0220 H121-N120=1.0224 H122-N120=1.0214 H123-N120=1.0220 C H Rav=1.0867 sigma=0.0074 Rmin=1.0766 Rmax=1.0997 45 C C Rav=1.4296 sigma=0.0572 Rmin=1.3783 Rmax=1.5325 45 N H Rav=1.0182 sigma=0.0041 Rmin=1.0127 Rmax=1.0224 6 N C Rav=1.3856 sigma=0.0516 Rmin=1.3174 Rmax=1.4795 21 O C Rav=1.2142 sigma=0.0052 Rmin=1.2084 Rmax=1.2231 6 F C Rav=1.3555 sigma=0.0015 Rmin=1.3533 Rmax=1.3567 3 Mo C Rav=2.5551 sigma=0.0036 Rmin=2.5515 Rmax=2.5588 2 Mo N Rav=2.1083 sigma=0.1369 Rmin=1.9636 Rmax=2.3579 7 selected bond angles (degree) -------------------- C8-N1-Mo2=131.45 C41-N1-Mo2=100.01 C41-N1-C8=128.23 N3-Mo2-N1= 96.50 N6-Mo2-N1= 71.64 N6-Mo2-N3= 79.53 N11-Mo2-N1=142.51 N11-Mo2-N3= 86.47 N11-Mo2-N6= 72.22 N40-Mo2-N1= 62.95 N40-Mo2-N3= 98.51 N40-Mo2-N6=134.07 N40-Mo2-N11=153.68 C41-Mo2-N1= 30.91 C41-Mo2-N3= 96.09 C41-Mo2-N6=101.89 C41-Mo2-N11=173.10 C41-Mo2-N40= 32.25 N60-Mo2-N1=153.78 N60-Mo2-N3= 89.50 N60-Mo2-N6=134.57 N60-Mo2-N11= 63.12 N60-Mo2-N40= 90.96 N60-Mo2-C41=123.17 C61-Mo2-N1=173.55 C61-Mo2-N3= 84.06 C61-Mo2-N6=102.21 C61-Mo2-N11= 31.04 C61-Mo2-N40=123.38 C61-Mo2-C41=155.51 C61-Mo2-N60= 32.44 N120-Mo2-N1= 88.04 N120-Mo2-N3=175.44 N120-Mo2-N6=101.64 N120-Mo2-N11= 89.70 N120-Mo2-N40= 83.87 N120-Mo2-C41= 88.00 N120-Mo2-N60= 86.57 N120-Mo2-C61= 91.39 C4-N3-Mo2=118.39 C81-N3-Mo2=121.97 C81-N3-C4=117.50 C5-C4-N3=108.11 H20-C4-N3=110.63 H20-C4-C5=107.76 H21-C4-N3=110.13 H21-C4-C5=112.33 H21-C4-H20=107.87 N6-C5-C4=112.63 H22-C5-C4=107.20 H22-C5-N6=108.06 H23-C5-C4=110.15 H23-C5-N6=110.10 H23-C5-H22=108.55 C5-N6-Mo2=107.51 C7-N6-Mo2=110.55 C7-N6-C5=107.96 C9-N6-Mo2=111.04 C9-N6-C5=110.85 C9-N6-C7=108.89 C8-C7-N6=108.86 H14-C7-N6=108.09 H14-C7-C8=108.36 H15-C7-N6=110.72 H15-C7-C8=111.91 H15-C7-H14=108.81 C7-C8-N1=102.65 H12-C8-N1=112.06 H12-C8-C7=110.69 H13-C8-N1=111.22 H13-C8-C7=112.81 H13-C8-H12=107.47 C10-C9-N6=109.81 H18-C9-N6=110.82 H18-C9-C10=111.65 H19-C9-N6=107.67 H19-C9-C10=108.14 H19-C9-H18=108.62 N11-C10-C9=102.61 H16-C10-C9=112.64 H16-C10-N11=111.30 H17-C10-C9=110.43 H17-C10-N11=111.79 H17-C10-H16=108.08 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 82.88 N3-Mo2-N1-C41=268.99 N6-Mo2-N1-C8= 6.21 N6-Mo2-N1-C41=192.32 N11-Mo2-N1-C8=350.21 N11-Mo2-N1-C41=176.31 N40-Mo2-N1-C8=179.14 N40-Mo2-N1-C41= 5.25 C41-Mo2-N1-C8=173.89 N60-Mo2-N1-C8=185.09 N60-Mo2-N1-C41= 11.20 C61-Mo2-N1-C8=348.28 C61-Mo2-N1-C41=174.39 N120-Mo2-N1-C8=263.26 N120-Mo2-N1-C41= 89.37 C4-N3-Mo2-N1=275.79 C4-N3-Mo2-N6=345.71 C4-N3-Mo2-N11= 58.27 C4-N3-Mo2-N40=212.27 C4-N3-Mo2-C41=244.70 C4-N3-Mo2-N60=121.37 C4-N3-Mo2-C61= 89.33 C4-N3-Mo2-N120= 91.06 C81-N3-Mo2-N1=112.83 C81-N3-Mo2-N6=182.75 C81-N3-Mo2-N11=255.31 C81-N3-Mo2-N40= 49.31 C81-N3-Mo2-C41= 81.74 C81-N3-Mo2-N60=318.41 C81-N3-Mo2-C61=286.37 C81-N3-Mo2-N120=288.09 C5-C4-N3-Mo2= 34.04 C5-C4-N3-C81=197.77 H20-C4-N3-Mo2=151.82 H20-C4-N3-C81=315.54 H21-C4-N3-Mo2=270.97 H21-C4-N3-C81= 74.70 N6-C5-C4-N3=318.67 N6-C5-C4-H20=199.06 N6-C5-C4-H21= 80.39 H22-C5-C4-N3= 77.40 H22-C5-C4-H20=317.79 H22-C5-C4-H21=199.12 H23-C5-C4-N3=195.32 H23-C5-C4-H20= 75.72 H23-C5-C4-H21=317.04 C5-N6-Mo2-N1= 91.24 C5-N6-Mo2-N3=350.72 C5-N6-Mo2-N11=261.10 C5-N6-Mo2-N40= 82.47 C5-N6-Mo2-C41= 84.82 C5-N6-Mo2-N60=271.94 C5-N6-Mo2-C61=269.22 C5-N6-Mo2-N120=175.21 C7-N6-Mo2-N1=333.63 C7-N6-Mo2-N3=233.11 C7-N6-Mo2-N11=143.48 C7-N6-Mo2-N40=324.86 C7-N6-Mo2-C41=327.20 C7-N6-Mo2-N60=154.32 C7-N6-Mo2-C61=151.60 C7-N6-Mo2-N120= 57.60 C9-N6-Mo2-N1=212.66 C9-N6-Mo2-N3=112.14 C9-N6-Mo2-N11= 22.51 C9-N6-Mo2-N40=203.88 C9-N6-Mo2-C41=206.23 C9-N6-Mo2-N60= 33.35 C9-N6-Mo2-C61= 30.63 C9-N6-Mo2-N120=296.63 Mo2-N6-C5-C4= 29.87 Mo2-N6-C5-H22=271.64 Mo2-N6-C5-H23=153.24 C7-N6-C5-C4=149.16 C7-N6-C5-H22= 30.93 C7-N6-C5-H23=272.53 C9-N6-C5-C4=268.34 C9-N6-C5-H22=150.11 C9-N6-C5-H23= 31.71 C8-C7-N6-Mo2= 42.20 C8-C7-N6-C5=284.86 C8-C7-N6-C9=164.44 H14-C7-N6-Mo2=284.70 H14-C7-N6-C5=167.36 H14-C7-N6-C9= 46.94 H15-C7-N6-Mo2=165.61 H15-C7-N6-C5= 48.27 H15-C7-N6-C9=287.85 C7-C8-N1-Mo2= 14.35 C7-C8-N1-C41=186.68 H12-C8-N1-Mo2=133.14 H12-C8-N1-C41=305.47 H13-C8-N1-Mo2=253.46 H13-C8-N1-C41= 65.79 N1-C8-C7-N6=324.98 N1-C8-C7-H14= 82.30 N1-C8-C7-H15=202.28 H12-C8-C7-N6=205.23 H12-C8-C7-H14=322.56 H12-C8-C7-H15= 82.53 H13-C8-C7-N6= 84.77 H13-C8-C7-H14=202.10 H13-C8-C7-H15=322.07 C10-C9-N6-Mo2=320.45 C10-C9-N6-C5= 79.88 C10-C9-N6-C7=198.50 H18-C9-N6-Mo2=196.63 H18-C9-N6-C5=316.07 H18-C9-N6-C7= 74.69 H19-C9-N6-Mo2= 77.97 H19-C9-N6-C5=197.41 H19-C9-N6-C7=316.03 N11-C10-C9-N6= 35.67 N11-C10-C9-H18=159.00 N11-C10-C9-H19=278.44 H16-C10-C9-N6=275.89 H16-C10-C9-H18= 39.22 H16-C10-C9-H19=158.66 H17-C10-C9-N6=154.96 H17-C10-C9-H18=278.28 H17-C10-C9-H19= 37.73 CMA Distance (Angstroems) --------------------------- R(CMA): 5.8774 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 345 : : # atomic orbitals 344 : : # shells 196 : : # 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 -210.8715885 -0.210872E+03 0.204E-04 0.15 0.0 T 2 -210.8715885 0.121910E-07 0.423E-04 0.15 21.3 T 3 -210.8715885 -0.126092E-07 0.147E-04 0.15 61.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8445394 -22.9811 ... ... ... ... 181 2.0000 -0.4015434 -10.9266 182 2.0000 -0.3962409 -10.7823 183 2.0000 -0.3918794 -10.6636 184 2.0000 -0.3735355 -10.1644 185 2.0000 -0.3686200 -10.0307 186 1.0000 -0.3319956 -9.0341 187 0.9470 -0.3167226 -8.6185 (HOMO) 188 0.0530 -0.3112447 -8.4694 (LUMO) 189 -0.2922964 -7.9538 190 -0.2878522 -7.8329 191 -0.2712043 -7.3798 192 -0.2685267 -7.3070 ... ... ... 344 1.4895843 40.5337 ------------------------------------------------------------- HL-Gap 0.0054779 Eh 0.1491 eV Fermi-level -0.3321444 Eh -9.0381 eV transition dipole moment (au) for excitation: 186 187 X Y Z 0.0307 0.0318 0.0169 total (au/Debye): 0.047 0.120 dE (eV) : 0.416 oscillator strength : 0.32254E-04 SCC (total) 0 d, 0 h, 0 min, 0.248 sec SCC setup ... 0 min, 0.003 sec ( 1.400%) Dispersion ... 0 min, 0.005 sec ( 2.003%) classical contributions ... 0 min, 0.000 sec ( 0.127%) integral evaluation ... 0 min, 0.016 sec ( 6.370%) iterations ... 0 min, 0.063 sec ( 25.353%) molecular gradient ... 0 min, 0.080 sec ( 32.440%) printout ... 0 min, 0.080 sec ( 32.285%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -208.065595941919 Eh :: :: total w/o Gsasa/hb -208.009678437064 Eh :: :: gradient norm 0.000396202439 Eh/a0 :: :: HOMO-LUMO gap 0.149060611483 eV :: ::.................................................:: :: SCC energy -210.871588530490 Eh :: :: -> isotropic ES 0.373673566612 Eh :: :: -> anisotropic ES -0.010339720463 Eh :: :: -> anisotropic XC 0.072883935955 Eh :: :: -> dispersion -0.184615190840 Eh :: :: -> Gsolv -0.130680585848 Eh :: :: -> Gelec -0.074763080994 Eh :: :: -> Gsasa -0.060441384726 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.795229208113 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000024 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00040 estimated CPU time 125.58 min estimated wall time 10.47 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -15.03 6.92 10.43 14.43 19.65 21.56 eigval : 25.05 30.04 31.76 33.71 36.95 40.64 eigval : 41.60 49.95 50.56 55.13 55.90 62.56 eigval : 66.86 68.15 69.65 74.75 76.90 80.35 eigval : 85.19 86.98 87.69 92.50 97.57 101.30 eigval : 103.40 105.36 111.82 115.41 119.12 120.73 eigval : 124.21 125.42 131.85 140.62 143.87 150.78 eigval : 159.09 164.62 171.51 172.72 176.17 178.57 eigval : 183.48 193.53 197.33 203.23 212.72 232.96 eigval : 235.49 242.08 251.39 254.41 257.75 263.17 eigval : 281.25 284.67 287.93 289.19 293.26 305.67 eigval : 306.30 311.68 315.14 321.29 326.59 337.88 eigval : 342.08 343.59 352.92 360.63 365.32 366.66 eigval : 368.68 373.55 376.51 379.80 384.32 391.04 eigval : 394.02 413.44 416.17 418.57 421.99 436.59 eigval : 442.32 446.87 461.13 469.10 480.13 482.23 eigval : 487.10 490.29 495.25 508.16 511.98 515.70 eigval : 524.68 530.74 534.44 538.13 544.57 547.22 eigval : 552.12 552.65 555.27 559.72 560.35 568.47 eigval : 568.92 574.38 599.06 600.33 607.56 611.64 eigval : 617.09 618.11 624.15 635.80 639.43 640.40 eigval : 641.52 646.17 654.10 661.29 664.34 671.81 eigval : 674.01 675.60 695.72 699.56 707.90 715.06 eigval : 724.51 748.74 768.95 773.21 774.82 777.78 eigval : 785.09 791.22 794.90 805.27 806.51 817.27 eigval : 822.65 825.76 828.11 832.29 837.72 843.79 eigval : 855.55 870.90 871.69 872.91 873.52 875.06 eigval : 883.63 885.57 899.37 902.48 903.45 906.51 eigval : 906.83 908.64 917.15 922.48 935.01 938.54 eigval : 951.95 972.86 973.63 974.37 978.66 981.29 eigval : 982.92 990.20 997.17 997.91 998.84 999.68 eigval : 1000.16 1001.90 1004.17 1011.94 1017.45 1027.12 eigval : 1031.43 1031.93 1042.50 1044.13 1052.14 1061.76 eigval : 1075.43 1091.65 1093.08 1102.95 1107.31 1108.15 eigval : 1116.80 1118.76 1124.61 1129.15 1129.43 1130.96 eigval : 1149.20 1150.36 1153.43 1163.98 1165.77 1171.21 eigval : 1172.72 1183.75 1184.92 1185.47 1186.15 1188.14 eigval : 1189.03 1192.46 1199.43 1204.07 1207.07 1208.88 eigval : 1219.10 1222.47 1226.13 1229.03 1231.04 1231.41 eigval : 1234.98 1240.98 1258.51 1260.36 1261.47 1268.58 eigval : 1272.58 1276.10 1277.84 1285.06 1289.26 1292.25 eigval : 1301.06 1303.82 1311.14 1311.92 1321.37 1323.02 eigval : 1328.96 1333.23 1333.73 1334.73 1341.43 1357.55 eigval : 1359.67 1363.58 1369.74 1371.26 1371.97 1385.55 eigval : 1397.55 1412.95 1413.83 1415.68 1421.21 1428.99 eigval : 1430.02 1431.76 1434.64 1436.51 1440.04 1447.17 eigval : 1447.37 1450.06 1453.82 1454.81 1456.88 1458.07 eigval : 1458.81 1462.04 1462.31 1464.07 1467.76 1469.43 eigval : 1471.95 1473.77 1479.03 1491.39 1520.29 1524.16 eigval : 1526.94 1528.75 1540.27 1553.64 1556.07 1562.66 eigval : 1565.34 1571.05 1572.26 1582.43 1586.98 1590.59 eigval : 1631.44 1699.69 1709.40 1712.42 1718.98 1723.16 eigval : 2863.92 2887.24 2900.43 2906.86 2918.92 2931.03 eigval : 2943.10 2944.15 2945.92 2948.33 2956.40 2968.41 eigval : 2971.68 2979.66 2984.51 2989.33 3005.00 3010.02 eigval : 3018.56 3023.74 3025.59 3028.95 3032.69 3035.61 eigval : 3047.08 3053.96 3067.91 3068.52 3080.60 3085.41 eigval : 3089.47 3090.19 3097.06 3098.26 3100.51 3102.18 eigval : 3105.47 3110.07 3110.90 3111.16 3113.62 3113.63 eigval : 3131.95 3132.48 3132.80 3301.35 3340.88 3342.89 eigval : 3350.47 3396.69 3399.02 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8445393 -22.9811 ... ... ... ... 175 2.0000 -0.4170161 -11.3476 176 2.0000 -0.4150950 -11.2953 177 2.0000 -0.4142958 -11.2736 178 2.0000 -0.4131583 -11.2426 179 2.0000 -0.4122454 -11.2178 180 2.0000 -0.4088736 -11.1260 181 2.0000 -0.4015437 -10.9266 182 2.0000 -0.3962422 -10.7823 183 2.0000 -0.3918807 -10.6636 184 2.0000 -0.3735366 -10.1644 185 2.0000 -0.3686212 -10.0307 186 1.0000 -0.3319978 -9.0341 187 0.9471 -0.3167244 -8.6185 (HOMO) 188 0.0529 -0.3112437 -8.4694 (LUMO) 189 -0.2922965 -7.9538 190 -0.2878526 -7.8329 191 -0.2712045 -7.3799 192 -0.2685274 -7.3070 193 -0.2672002 -7.2709 194 -0.2609463 -7.1007 195 -0.2569737 -6.9926 196 -0.2516367 -6.8474 197 -0.2427348 -6.6051 198 -0.2418386 -6.5808 ... ... ... 344 1.4895819 40.5336 ------------------------------------------------------------- HL-Gap 0.0054806 Eh 0.1491 eV Fermi-level -0.3321454 Eh -9.0381 eV # Z covCN q C6AA α(0) 1 7 N 2.778 -0.218 25.750 7.537 2 42 Mo 7.396 0.312 376.220 39.894 3 7 N 2.699 -0.253 26.579 7.657 4 6 C 3.843 0.010 20.381 6.422 5 6 C 3.822 -0.024 20.985 6.519 6 7 N 3.519 -0.085 22.881 7.104 7 6 C 3.820 -0.021 20.927 6.510 8 6 C 3.770 0.015 20.363 6.431 9 6 C 3.810 -0.019 20.907 6.509 10 6 C 3.769 0.008 20.476 6.449 11 7 N 2.779 -0.224 25.879 7.556 12 1 H 0.923 0.075 2.034 2.230 13 1 H 0.923 0.074 2.043 2.235 14 1 H 0.924 0.091 1.868 2.137 15 1 H 0.924 0.090 1.874 2.141 16 1 H 0.924 0.096 1.825 2.113 17 1 H 0.923 0.072 2.062 2.245 18 1 H 0.924 0.089 1.887 2.148 19 1 H 0.924 0.088 1.899 2.155 20 1 H 0.924 0.066 2.131 2.283 21 1 H 0.924 0.094 1.837 2.119 22 1 H 0.924 0.092 1.855 2.130 23 1 H 0.924 0.089 1.886 2.148 24 6 C 3.758 -0.149 23.429 6.901 25 6 C 2.747 0.284 22.187 7.713 26 8 O 0.858 -0.456 22.840 6.408 27 7 N 2.698 -0.173 24.734 7.386 28 6 C 2.903 0.082 26.178 8.389 29 6 C 2.930 -0.047 29.179 8.859 30 6 C 2.915 -0.043 29.080 8.843 31 6 C 2.788 0.166 24.414 8.094 32 9 F 0.786 -0.240 11.658 4.033 33 6 C 2.968 -0.026 28.652 8.780 34 6 C 2.822 0.255 22.717 7.810 35 8 O 0.857 -0.380 21.283 6.185 36 6 C 3.811 -0.093 22.270 6.717 37 6 C 2.980 0.033 27.249 8.563 38 6 C 2.916 -0.055 29.376 8.888 39 6 C 2.883 0.060 26.647 8.463 40 7 N 2.753 -0.151 24.255 7.315 41 6 C 3.472 0.136 20.236 6.743 42 6 C 2.914 -0.062 29.541 8.913 43 6 C 2.928 -0.047 29.179 8.859 44 6 C 3.758 -0.157 23.587 6.924 45 6 C 2.747 0.282 22.231 7.720 46 8 O 0.858 -0.441 22.514 6.362 47 7 N 2.697 -0.146 24.166 7.301 48 6 C 2.903 0.076 26.298 8.409 49 6 C 2.928 -0.049 29.225 8.866 50 6 C 2.915 -0.042 29.047 8.838 51 6 C 2.788 0.163 24.466 8.102 52 9 F 0.786 -0.245 11.716 4.043 53 6 C 2.968 -0.024 28.600 8.772 54 6 C 2.834 0.256 22.706 7.809 55 8 O 0.857 -0.379 21.260 6.182 56 6 C 3.810 -0.087 22.142 6.698 57 6 C 2.991 0.038 27.146 8.547 58 6 C 2.915 -0.054 29.347 8.883 59 6 C 2.881 0.060 26.649 8.463 60 7 N 2.758 -0.165 24.574 7.362 61 6 C 3.480 0.137 20.106 6.703 62 6 C 2.912 -0.063 29.564 8.916 63 6 C 2.927 -0.037 28.927 8.820 64 6 C 3.758 -0.155 23.545 6.918 65 6 C 2.746 0.283 22.199 7.715 66 8 O 0.857 -0.436 22.420 6.348 67 7 N 2.698 -0.151 24.261 7.315 68 6 C 2.899 0.077 26.284 8.406 69 6 C 2.923 -0.037 28.928 8.820 70 6 C 2.916 -0.043 29.073 8.842 71 6 C 2.783 0.163 24.473 8.103 72 9 F 0.787 -0.232 11.574 4.019 73 6 C 2.963 -0.032 28.791 8.801 74 6 C 2.823 0.240 22.987 7.856 75 8 O 0.858 -0.424 22.159 6.311 76 6 C 3.810 -0.087 22.144 6.698 77 6 C 2.978 0.031 27.308 8.572 78 6 C 2.917 -0.065 29.605 8.922 79 6 C 2.898 0.057 26.732 8.477 80 7 N 1.892 -0.241 27.156 7.726 81 6 C 3.007 0.150 24.730 8.157 82 6 C 2.919 -0.071 29.768 8.947 83 6 C 2.939 -0.048 29.187 8.860 84 1 H 0.925 0.064 2.158 2.297 85 1 H 0.925 0.074 2.045 2.236 86 1 H 0.925 0.077 2.013 2.219 87 1 H 0.860 0.230 0.964 1.538 88 1 H 0.926 0.062 2.174 2.306 89 1 H 0.926 0.078 1.999 2.211 90 1 H 0.924 0.085 1.928 2.172 91 1 H 0.924 0.090 1.881 2.145 92 1 H 0.926 0.056 2.249 2.345 93 1 H 0.926 0.070 2.080 2.256 94 1 H 0.926 0.054 2.268 2.355 95 1 H 0.926 0.084 1.936 2.176 96 1 H 0.925 0.080 1.979 2.200 97 1 H 0.925 0.085 1.933 2.174 98 1 H 0.925 0.073 2.049 2.239 99 1 H 0.860 0.190 1.156 1.684 100 1 H 0.926 0.068 2.110 2.272 101 1 H 0.926 0.076 2.024 2.225 102 1 H 0.925 0.073 2.055 2.242 103 1 H 0.925 0.077 2.007 2.215 104 1 H 0.926 0.052 2.295 2.369 105 1 H 0.926 0.069 2.101 2.267 106 1 H 0.926 0.059 2.215 2.327 107 1 H 0.926 0.086 1.919 2.166 108 1 H 0.925 0.079 1.994 2.208 109 1 H 0.925 0.078 2.003 2.213 110 1 H 0.925 0.077 2.010 2.217 111 1 H 0.860 0.192 1.149 1.679 112 1 H 0.926 0.091 1.871 2.139 113 1 H 0.926 0.077 2.011 2.218 114 1 H 0.924 0.091 1.872 2.140 115 1 H 0.924 0.078 1.999 2.211 116 1 H 0.926 0.025 2.655 2.548 117 1 H 0.925 0.027 2.626 2.534 118 1 H 0.926 0.042 2.418 2.432 119 1 H 0.926 0.072 2.064 2.247 120 7 N 3.297 -0.278 27.169 7.742 121 1 H 0.859 0.207 1.073 1.623 122 1 H 0.860 0.212 1.048 1.603 123 1 H 0.860 0.208 1.065 1.617 Mol. C6AA /au·bohr⁶ : 192831.257972 Mol. C8AA /au·bohr⁸ : 5085706.958889 Mol. α(0) /au : 690.070785 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 3.371 -- 41 C 1.251 8 C 0.999 2 Mo 0.825 2 42 Mo 5.762 -- 3 N 0.830 1 N 0.825 11 N 0.812 60 N 0.633 40 N 0.613 6 N 0.520 120 N 0.454 3 7 N 3.346 -- 81 C 1.231 4 C 0.990 2 Mo 0.830 4 6 C 3.970 -- 5 C 0.991 3 N 0.990 20 H 0.956 21 H 0.929 5 6 C 3.956 -- 4 C 0.991 23 H 0.960 6 N 0.956 22 H 0.952 6 7 N 3.544 -- 7 C 0.967 9 C 0.966 5 C 0.956 2 Mo 0.520 7 6 C 3.959 -- 8 C 0.991 6 N 0.967 15 H 0.962 14 H 0.953 8 6 C 3.974 -- 1 N 0.999 7 C 0.991 12 H 0.951 13 H 0.940 9 6 C 3.958 -- 10 C 0.992 6 N 0.966 18 H 0.960 19 H 0.955 10 6 C 3.969 -- 11 N 0.994 9 C 0.992 17 H 0.952 16 H 0.933 11 7 N 3.363 -- 61 C 1.265 10 C 0.994 2 Mo 0.812 12 1 H 0.989 -- 8 C 0.951 13 1 H 0.986 -- 8 C 0.940 14 1 H 0.991 -- 7 C 0.953 15 1 H 0.990 -- 7 C 0.962 16 1 H 0.982 -- 10 C 0.933 17 1 H 0.989 -- 10 C 0.952 18 1 H 0.991 -- 9 C 0.960 19 1 H 0.992 -- 9 C 0.955 20 1 H 0.992 -- 4 C 0.956 21 1 H 0.983 -- 4 C 0.929 22 1 H 0.991 -- 5 C 0.952 23 1 H 0.991 -- 5 C 0.960 24 6 C 3.991 -- 25 C 0.989 84 H 0.978 85 H 0.975 86 H 0.957 25 6 C 3.943 -- 26 O 1.679 27 N 1.214 24 C 0.989 26 8 O 1.992 -- 25 C 1.679 27 N 0.158 27 7 N 3.508 -- 25 C 1.214 28 C 1.101 87 H 0.885 26 O 0.158 28 6 C 3.969 -- 43 C 1.374 29 C 1.348 27 N 1.101 29 6 C 3.986 -- 30 C 1.462 28 C 1.348 88 H 0.963 33 C 0.100 30 6 C 3.986 -- 29 C 1.462 31 C 1.389 89 H 0.963 43 C 0.100 31 6 C 3.878 -- 30 C 1.389 33 C 1.355 32 F 0.945 32 9 F 1.067 -- 31 C 0.945 33 6 C 3.987 -- 43 C 1.398 31 C 1.355 34 C 0.993 29 C 0.100 34 6 C 3.906 -- 35 O 1.843 33 C 0.993 36 C 0.970 35 8 O 2.062 -- 34 C 1.843 36 6 C 3.992 -- 37 C 1.008 34 C 0.970 90 H 0.950 91 H 0.935 37 6 C 3.934 -- 42 C 1.434 38 C 1.343 36 C 1.008 38 6 C 3.946 -- 39 C 1.454 37 C 1.343 92 H 0.966 39 6 C 3.939 -- 38 C 1.454 40 N 1.351 93 H 0.945 40 7 N 3.449 -- 39 C 1.351 41 C 1.181 2 Mo 0.613 41 6 C 3.932 -- 42 C 1.299 1 N 1.251 40 N 1.181 42 6 C 3.953 -- 37 C 1.434 41 C 1.299 94 H 0.962 43 6 C 3.982 -- 33 C 1.398 28 C 1.374 95 H 0.955 30 C 0.100 44 6 C 3.989 -- 45 C 0.993 97 H 0.980 98 H 0.966 96 H 0.961 45 6 C 3.940 -- 46 O 1.682 47 N 1.200 44 C 0.993 46 8 O 2.003 -- 45 C 1.682 47 N 0.158 47 7 N 3.501 -- 45 C 1.200 48 C 1.085 99 H 0.931 46 O 0.158 48 6 C 3.970 -- 63 C 1.375 49 C 1.361 47 N 1.085 49 6 C 3.986 -- 50 C 1.455 48 C 1.361 100 H 0.964 53 C 0.102 50 6 C 3.987 -- 49 C 1.455 51 C 1.394 101 H 0.964 63 C 0.103 51 6 C 3.874 -- 50 C 1.394 53 C 1.356 52 F 0.942 52 9 F 1.065 -- 51 C 0.942 53 6 C 3.986 -- 63 C 1.404 51 C 1.356 54 C 0.983 49 C 0.102 54 6 C 3.893 -- 55 O 1.841 53 C 0.983 56 C 0.961 55 8 O 2.057 -- 54 C 1.841 56 6 C 3.990 -- 57 C 0.982 102 H 0.963 54 C 0.961 103 H 0.958 57 6 C 3.927 -- 62 C 1.434 58 C 1.332 56 C 0.982 58 6 C 3.945 -- 59 C 1.461 57 C 1.332 104 H 0.967 59 6 C 3.936 -- 58 C 1.461 60 N 1.339 105 H 0.944 60 7 N 3.445 -- 59 C 1.339 61 C 1.169 2 Mo 0.633 61 6 C 3.929 -- 62 C 1.293 11 N 1.265 60 N 1.169 62 6 C 3.951 -- 57 C 1.434 61 C 1.293 106 H 0.961 63 6 C 3.983 -- 53 C 1.404 48 C 1.375 107 H 0.959 50 C 0.103 64 6 C 3.989 -- 65 C 0.990 108 H 0.982 110 H 0.964 109 H 0.964 65 6 C 3.940 -- 66 O 1.708 67 N 1.184 64 C 0.990 66 8 O 2.017 -- 65 C 1.708 67 N 0.156 67 7 N 3.501 -- 65 C 1.184 68 C 1.096 111 H 0.931 66 O 0.156 68 6 C 3.968 -- 83 C 1.385 69 C 1.346 67 N 1.096 69 6 C 3.968 -- 70 C 1.446 68 C 1.346 112 H 0.957 70 6 C 3.987 -- 69 C 1.446 71 C 1.408 113 H 0.964 71 6 C 3.870 -- 70 C 1.408 73 C 1.327 72 F 0.951 72 9 F 1.082 -- 71 C 0.951 73 6 C 3.975 -- 83 C 1.374 71 C 1.327 74 C 1.046 74 6 C 3.891 -- 75 O 1.733 73 C 1.046 76 C 0.997 75 8 O 2.014 -- 74 C 1.733 76 6 C 3.993 -- 77 C 1.009 74 C 0.997 115 H 0.947 114 H 0.922 77 6 C 3.981 -- 82 C 1.471 78 C 1.364 76 C 1.009 78 6 C 3.943 -- 79 C 1.426 77 C 1.364 116 H 0.969 79 6 C 3.982 -- 80 N 1.451 78 C 1.426 117 H 0.961 80 7 N 3.096 -- 79 C 1.451 81 C 1.282 81 6 C 3.964 -- 80 N 1.282 82 C 1.269 3 N 1.231 82 6 C 3.956 -- 77 C 1.471 81 C 1.269 118 H 0.961 83 6 C 3.973 -- 68 C 1.385 73 C 1.374 119 H 0.959 84 1 H 0.996 -- 24 C 0.978 85 1 H 0.994 -- 24 C 0.975 86 1 H 0.994 -- 24 C 0.957 87 1 H 0.946 -- 27 N 0.885 88 1 H 0.996 -- 29 C 0.963 89 1 H 0.993 -- 30 C 0.963 90 1 H 0.990 -- 36 C 0.950 91 1 H 0.991 -- 36 C 0.935 92 1 H 0.995 -- 38 C 0.966 93 1 H 0.993 -- 39 C 0.945 94 1 H 0.997 -- 42 C 0.962 95 1 H 0.993 -- 43 C 0.955 96 1 H 0.993 -- 44 C 0.961 97 1 H 0.992 -- 44 C 0.980 98 1 H 0.994 -- 44 C 0.966 99 1 H 0.963 -- 47 N 0.931 100 1 H 0.995 -- 49 C 0.964 101 1 H 0.993 -- 50 C 0.964 102 1 H 0.992 -- 56 C 0.963 103 1 H 0.992 -- 56 C 0.958 104 1 H 0.996 -- 58 C 0.967 105 1 H 0.993 -- 59 C 0.944 106 1 H 0.996 -- 62 C 0.961 107 1 H 0.992 -- 63 C 0.959 108 1 H 0.994 -- 64 C 0.982 109 1 H 0.994 -- 64 C 0.964 110 1 H 0.994 -- 64 C 0.964 111 1 H 0.963 -- 67 N 0.931 112 1 H 0.991 -- 69 C 0.957 113 1 H 0.993 -- 70 C 0.964 114 1 H 0.989 -- 76 C 0.922 115 1 H 0.992 -- 76 C 0.947 116 1 H 0.999 -- 78 C 0.969 117 1 H 0.998 -- 79 C 0.961 118 1 H 0.998 -- 82 C 0.961 119 1 H 0.995 -- 83 C 0.959 120 7 N 3.368 -- 123 H 0.935 122 H 0.934 121 H 0.932 2 Mo 0.454 121 1 H 0.956 -- 120 N 0.932 122 1 H 0.954 -- 120 N 0.934 123 1 H 0.955 -- 120 N 0.935 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.187 3.370 7.350 full: -0.352 2.477 7.130 19.205 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -38.150 -19.878 -5.560 4.333 -12.740 43.710 q+dip: -28.806 -17.548 -7.073 1.791 -23.601 35.879 full: -29.576 -12.863 -9.893 0.676 -25.253 39.469 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 1066.9776720 center of mass at/Å : -4.7997032 -0.1380881 5.6431170 moments of inertia/u·Å² : 0.1717199E+05 0.1950814E+05 0.2983808E+05 rotational constants/cm⁻¹ : 0.9816935E-03 0.8641333E-03 0.5649704E-03 * 116 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9635764 2 42 Mo 3 7 N 1.9987546 3 7 N 4 6 C 1.4470883 4 6 C 5 6 C 1.5224709 5 6 C 6 7 N 1.4789388 6 7 N 7 6 C 1.4794850 1 7 N 8 6 C 1.4317874 7 6 C 8 6 C 1.5325364 6 7 N 9 6 C 1.4782096 9 6 C 10 6 C 1.5298040 2 42 Mo 11 7 N 1.9751197 10 6 C 11 7 N 1.4339897 8 6 C 12 1 H 1.0982762 8 6 C 13 1 H 1.0997451 7 6 C 14 1 H 1.0928676 7 6 C 15 1 H 1.0946320 10 6 C 16 1 H 1.0973338 10 6 C 17 1 H 1.0983103 9 6 C 18 1 H 1.0942448 9 6 C 19 1 H 1.0933656 4 6 C 20 1 H 1.0960179 4 6 C 21 1 H 1.0971569 5 6 C 22 1 H 1.0914870 5 6 C 23 1 H 1.0941062 25 6 C 26 8 O 1.2174557 25 6 C 27 7 N 1.3610770 27 7 N 28 6 C 1.3904074 28 6 C 29 6 C 1.3968547 29 6 C 30 6 C 1.3790498 30 6 C 31 6 C 1.3826366 31 6 C 33 6 C 1.3895709 34 6 C 35 8 O 1.2084487 37 6 C 38 6 C 1.4005320 38 6 C 39 6 C 1.3798282 2 42 Mo 40 7 N 2.1217144 (max) 39 6 C 40 7 N 1.3296738 1 7 N 41 6 C 1.3345257 40 7 N 41 6 C 1.3659210 37 6 C 42 6 C 1.3859886 41 6 C 42 6 C 1.3937913 28 6 C 43 6 C 1.3919179 33 6 C 43 6 C 1.3897480 45 6 C 46 8 O 1.2152129 45 6 C 47 7 N 1.3644037 47 7 N 48 6 C 1.3969849 48 6 C 49 6 C 1.3959494 49 6 C 50 6 C 1.3808708 50 6 C 51 6 C 1.3823313 51 6 C 53 6 C 1.3901036 54 6 C 55 8 O 1.2083774 57 6 C 58 6 C 1.4022219 58 6 C 59 6 C 1.3783436 2 42 Mo 60 7 N 2.0989689 59 6 C 60 7 N 1.3316550 11 7 N 61 6 C 1.3324903 60 7 N 61 6 C 1.3696910 57 6 C 62 6 C 1.3857311 61 6 C 62 6 C 1.3954650 48 6 C 63 6 C 1.3923952 53 6 C 63 6 C 1.3888843 65 6 C 66 8 O 1.2124462 65 6 C 67 7 N 1.3702652 67 7 N 68 6 C 1.3927847 68 6 C 69 6 C 1.3965694 69 6 C 70 6 C 1.3818777 70 6 C 71 6 C 1.3818900 71 6 C 73 6 C 1.3975486 74 6 C 75 8 O 1.2230840 77 6 C 78 6 C 1.3950182 78 6 C 79 6 C 1.3826787 79 6 C 80 7 N 1.3174202 3 7 N 81 6 C 1.3497371 80 7 N 81 6 C 1.3412361 77 6 C 82 6 C 1.3795302 81 6 C 82 6 C 1.4103420 68 6 C 83 6 C 1.3894722 73 6 C 83 6 C 1.3978742 24 6 C 84 1 H 1.0858292 24 6 C 85 1 H 1.0871162 24 6 C 86 1 H 1.0888741 27 7 N 87 1 H 1.0175581 29 6 C 88 1 H 1.0788241 30 6 C 89 1 H 1.0782208 36 6 C 90 1 H 1.0926887 36 6 C 91 1 H 1.0922215 38 6 C 92 1 H 1.0777435 39 6 C 93 1 H 1.0791239 42 6 C 94 1 H 1.0791717 43 6 C 95 1 H 1.0766425 44 6 C 96 1 H 1.0883804 44 6 C 97 1 H 1.0860899 44 6 C 98 1 H 1.0877195 47 7 N 99 1 H 1.0127297 (min) 49 6 C 100 1 H 1.0795643 50 6 C 101 1 H 1.0782509 56 6 C 102 1 H 1.0890061 56 6 C 103 1 H 1.0899713 58 6 C 104 1 H 1.0776985 59 6 C 105 1 H 1.0792074 62 6 C 106 1 H 1.0782700 63 6 C 107 1 H 1.0770501 64 6 C 108 1 H 1.0861306 64 6 C 109 1 H 1.0880392 64 6 C 110 1 H 1.0880904 67 7 N 111 1 H 1.0128800 69 6 C 112 1 H 1.0768566 70 6 C 113 1 H 1.0785546 76 6 C 114 1 H 1.0949468 76 6 C 115 1 H 1.0916611 78 6 C 116 1 H 1.0780799 79 6 C 117 1 H 1.0832843 82 6 C 118 1 H 1.0775452 83 6 C 119 1 H 1.0810048 120 7 N 121 1 H 1.0224060 120 7 N 122 1 H 1.0214412 120 7 N 123 1 H 1.0220055 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0866534 1.0997451 1.0766425 6 C 6 C 33 1.4024190 1.5325364 1.3783436 1 H 7 N 6 1.0181701 1.0224060 1.0127297 6 C 7 N 21 1.3856082 1.4794850 1.3174202 6 C 8 O 6 1.2141708 1.2230840 1.2083774 7 N 42 Mo 5 2.0316268 2.1217144 1.9635764 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -15.03 6.92 10.43 14.43 19.65 21.56 eigval : 25.05 30.04 31.76 33.71 36.95 40.64 eigval : 41.60 49.95 50.56 55.13 55.90 62.56 eigval : 66.86 68.15 69.65 74.75 76.90 80.35 eigval : 85.19 86.98 87.69 92.50 97.57 101.30 eigval : 103.40 105.36 111.82 115.41 119.12 120.73 eigval : 124.21 125.42 131.85 140.62 143.87 150.78 eigval : 159.09 164.62 171.51 172.72 176.17 178.57 eigval : 183.48 193.53 197.33 203.23 212.72 232.96 eigval : 235.49 242.08 251.39 254.41 257.75 263.17 eigval : 281.25 284.67 287.93 289.19 293.26 305.67 eigval : 306.30 311.68 315.14 321.29 326.59 337.88 eigval : 342.08 343.59 352.92 360.63 365.32 366.66 eigval : 368.68 373.55 376.51 379.80 384.32 391.04 eigval : 394.02 413.44 416.17 418.57 421.99 436.59 eigval : 442.32 446.87 461.13 469.10 480.13 482.23 eigval : 487.10 490.29 495.25 508.16 511.98 515.70 eigval : 524.68 530.74 534.44 538.13 544.57 547.22 eigval : 552.12 552.65 555.27 559.72 560.35 568.47 eigval : 568.92 574.38 599.06 600.33 607.56 611.64 eigval : 617.09 618.11 624.15 635.80 639.43 640.40 eigval : 641.52 646.17 654.10 661.29 664.34 671.81 eigval : 674.01 675.60 695.72 699.56 707.90 715.06 eigval : 724.51 748.74 768.95 773.21 774.82 777.78 eigval : 785.09 791.22 794.90 805.27 806.51 817.27 eigval : 822.65 825.76 828.11 832.29 837.72 843.79 eigval : 855.55 870.90 871.69 872.91 873.52 875.06 eigval : 883.63 885.57 899.37 902.48 903.45 906.51 eigval : 906.83 908.64 917.15 922.48 935.01 938.54 eigval : 951.95 972.86 973.63 974.37 978.66 981.29 eigval : 982.92 990.20 997.17 997.91 998.84 999.68 eigval : 1000.16 1001.90 1004.17 1011.94 1017.45 1027.12 eigval : 1031.43 1031.93 1042.50 1044.13 1052.14 1061.76 eigval : 1075.43 1091.65 1093.08 1102.95 1107.31 1108.15 eigval : 1116.80 1118.76 1124.61 1129.15 1129.43 1130.96 eigval : 1149.20 1150.36 1153.43 1163.98 1165.77 1171.21 eigval : 1172.72 1183.75 1184.92 1185.47 1186.15 1188.14 eigval : 1189.03 1192.46 1199.43 1204.07 1207.07 1208.88 eigval : 1219.10 1222.47 1226.13 1229.03 1231.04 1231.41 eigval : 1234.98 1240.98 1258.51 1260.36 1261.47 1268.58 eigval : 1272.58 1276.10 1277.84 1285.06 1289.26 1292.25 eigval : 1301.06 1303.82 1311.14 1311.92 1321.37 1323.02 eigval : 1328.96 1333.23 1333.73 1334.73 1341.43 1357.55 eigval : 1359.67 1363.58 1369.74 1371.26 1371.97 1385.55 eigval : 1397.55 1412.95 1413.83 1415.68 1421.21 1428.99 eigval : 1430.02 1431.76 1434.64 1436.51 1440.04 1447.17 eigval : 1447.37 1450.06 1453.82 1454.81 1456.88 1458.07 eigval : 1458.81 1462.04 1462.31 1464.07 1467.76 1469.43 eigval : 1471.95 1473.77 1479.03 1491.39 1520.29 1524.16 eigval : 1526.94 1528.75 1540.27 1553.64 1556.07 1562.66 eigval : 1565.34 1571.05 1572.26 1582.43 1586.98 1590.59 eigval : 1631.44 1699.69 1709.40 1712.42 1718.98 1723.16 eigval : 2863.92 2887.24 2900.43 2906.86 2918.92 2931.03 eigval : 2943.10 2944.15 2945.92 2948.33 2956.40 2968.41 eigval : 2971.68 2979.66 2984.51 2989.33 3005.00 3010.02 eigval : 3018.56 3023.74 3025.59 3028.95 3032.69 3035.61 eigval : 3047.08 3053.96 3067.91 3068.52 3080.60 3085.41 eigval : 3089.47 3090.19 3097.06 3098.26 3100.51 3102.18 eigval : 3105.47 3110.07 3110.90 3111.16 3113.62 3113.63 eigval : 3131.95 3132.48 3132.80 3301.35 3340.88 3342.89 eigval : 3350.47 3396.69 3399.02 reduced masses (amu) 1: 22.80 2: 13.23 3: 17.96 4: 16.32 5: 13.10 6: 22.97 7: 14.06 8: 13.47 9: 13.37 10: 12.73 11: 14.07 12: 14.09 13: 13.79 14: 16.07 15: 12.88 16: 14.37 17: 13.72 18: 15.18 19: 14.48 20: 14.12 21: 12.48 22: 13.86 23: 15.04 24: 13.48 25: 13.88 26: 13.05 27: 13.56 28: 11.74 29: 12.02 30: 11.34 31: 14.18 32: 8.77 33: 9.59 34: 7.02 35: 11.67 36: 9.60 37: 12.47 38: 3.55 39: 11.34 40: 14.66 41: 11.60 42: 13.15 43: 3.41 44: 10.50 45: 14.78 46: 14.90 47: 12.65 48: 14.10 49: 13.42 50: 12.59 51: 14.74 52: 14.12 53: 13.93 54: 12.81 55: 10.61 56: 12.31 57: 12.62 58: 13.44 59: 15.04 60: 13.47 61: 15.16 62: 15.33 63: 10.80 64: 14.60 65: 13.60 66: 18.17 67: 18.37 68: 24.56 69: 24.92 70: 23.21 71: 11.64 72: 12.41 73: 14.77 74: 18.52 75: 12.38 76: 15.06 77: 20.52 78: 13.96 79: 12.67 80: 13.12 81: 13.34 82: 16.72 83: 11.69 84: 12.05 85: 14.43 86: 12.65 87: 11.46 88: 15.33 89: 21.81 90: 20.30 91: 16.57 92: 12.16 93: 14.85 94: 10.28 95: 10.26 96: 10.59 97: 11.35 98: 10.90 99: 10.98 100: 10.92 101: 12.31 102: 12.38 103: 11.56 104: 10.58 105: 10.34 106: 11.53 107: 11.83 108: 10.83 109: 11.55 110: 10.42 111: 11.39 112: 9.17 113: 9.02 114: 9.22 115: 10.08 116: 10.18 117: 10.26 118: 5.80 119: 9.37 120: 11.30 121: 11.26 122: 11.11 123: 10.95 124: 12.88 125: 8.89 126: 6.20 127: 3.04 128: 11.55 129: 11.61 130: 11.88 131: 12.55 132: 11.57 133: 11.52 134: 11.62 135: 12.14 136: 11.81 137: 11.21 138: 11.81 139: 11.95 140: 11.97 141: 11.30 142: 11.48 143: 11.84 144: 10.60 145: 2.27 146: 10.31 147: 12.64 148: 12.43 149: 7.53 150: 12.96 151: 6.69 152: 5.95 153: 8.72 154: 8.82 155: 6.32 156: 8.88 157: 4.61 158: 5.17 159: 5.48 160: 7.75 161: 3.62 162: 4.75 163: 3.38 164: 3.91 165: 3.41 166: 5.59 167: 3.43 168: 3.54 169: 6.90 170: 3.41 171: 8.31 172: 8.06 173: 3.58 174: 7.77 175: 6.07 176: 3.79 177: 3.74 178: 11.00 179: 11.35 180: 8.50 181: 7.43 182: 11.40 183: 11.63 184: 11.18 185: 8.54 186: 9.19 187: 11.52 188: 11.19 189: 8.32 190: 6.45 191: 5.97 192: 5.80 193: 6.44 194: 11.35 195: 6.88 196: 6.78 197: 7.90 198: 8.64 199: 7.97 200: 7.54 201: 6.18 202: 8.55 203: 6.84 204: 7.38 205: 10.01 206: 6.11 207: 3.66 208: 7.84 209: 8.69 210: 7.65 211: 7.63 212: 5.33 213: 5.63 214: 6.26 215: 6.51 216: 3.82 217: 2.96 218: 5.34 219: 4.57 220: 4.94 221: 5.36 222: 7.81 223: 7.18 224: 6.09 225: 5.97 226: 6.92 227: 6.38 228: 3.87 229: 5.44 230: 6.25 231: 7.36 232: 6.31 233: 5.63 234: 3.83 235: 4.85 236: 5.15 237: 4.48 238: 5.02 239: 4.24 240: 4.48 241: 6.16 242: 5.39 243: 6.23 244: 3.59 245: 4.04 246: 10.15 247: 6.71 248: 4.26 249: 9.32 250: 7.92 251: 4.79 252: 4.49 253: 8.54 254: 7.60 255: 10.11 256: 11.29 257: 4.88 258: 11.52 259: 9.81 260: 11.51 261: 11.70 262: 10.21 263: 10.40 264: 3.47 265: 10.29 266: 3.60 267: 3.21 268: 3.24 269: 3.60 270: 10.83 271: 10.64 272: 4.47 273: 8.95 274: 8.65 275: 6.27 276: 7.18 277: 8.70 278: 6.27 279: 4.62 280: 3.25 281: 7.14 282: 2.02 283: 2.33 284: 3.06 285: 5.30 286: 3.32 287: 5.30 288: 3.09 289: 1.57 290: 1.81 291: 3.03 292: 9.59 293: 9.81 294: 10.54 295: 10.10 296: 11.00 297: 2.08 298: 1.96 299: 1.80 300: 11.05 301: 10.48 302: 3.89 303: 11.63 304: 11.72 305: 11.81 306: 11.78 307: 11.78 308: 11.67 309: 11.66 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233: 75.03 234:199.41 235: 43.29 236:126.68 237: 76.75 238: 24.05 239: 48.22 240: 29.47 241: 70.19 242: 71.44 243:250.61 244:****** 245:797.29 246:229.13 247: 90.78 248: 10.79 249:132.34 250: 19.08 251: 53.93 252:113.87 253: 50.33 254: 69.02 255: 55.76 256: 56.34 257:333.04 258: 6.13 259: 14.11 260: 83.73 261:255.64 262: 87.29 263:155.59 264:166.83 265:839.33 266: 26.90 267: 85.65 268: 83.03 269:531.77 270:416.58 271:553.95 272:718.61 273:142.39 274: 34.10 275: 63.59 276:118.40 277: 47.05 278:266.54 279:396.30 280:823.53 281: 24.04 282: 9.17 283: 26.57 284:180.15 285:258.60 286: 5.23 287:135.96 288:236.76 289: 10.26 290: 43.28 291:141.95 292:292.17 293:615.49 294:105.39 295:505.66 296:226.93 297: 30.72 298: 22.31 299: 96.12 300: 81.52 301: 66.62 302: 34.22 303: 26.83 304:493.60 305:531.86 306:460.06 307:621.09 308: 15.95 309: 33.95 310:297.14 311: 14.25 312: 29.20 313:****** 314:587.41 315:814.70 316:365.04 317:****** 318:****** 319: 28.03 320:235.53 321: 95.17 322:100.41 323: 63.88 324: 34.74 325: 8.70 326: 30.98 327: 26.00 328:285.75 329: 9.11 330:240.68 331: 6.98 332:****** 333:168.05 334: 77.98 335: 33.57 336: 15.77 337:497.66 338:334.40 339: 6.25 340: 4.77 341: 23.81 342: 62.23 343: 8.08 344:216.69 345: 1.75 346: 8.06 347: 9.81 348: 12.36 349: 5.18 350:240.95 351: 23.13 352: 51.83 353: 5.48 354: 43.76 355: 28.17 356: 92.55 357: 50.09 358:323.51 359: 33.42 360: 30.49 361: 44.72 362:315.48 363: 28.40 364:383.34 365:138.08 366:993.33 367:829.28 368: 69.89 369: 80.12 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: 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360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 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 1 15.034343838912973 ................................................... : SETUP : :.................................................: : # frequencies 363 : : # imaginary freq. 0 : : 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 15.03 -2.14698 ( 0.81%) -1.41253 ( 99.19%) -1.41848 2 6.92 -2.60658 ( 0.04%) -1.64236 ( 99.96%) -1.64271 3 10.43 -2.36359 ( 0.19%) -1.52086 ( 99.81%) -1.52245 4 14.43 -2.17122 ( 0.69%) -1.42465 ( 99.31%) -1.42980 5 19.65 -1.98841 ( 2.33%) -1.33320 ( 97.67%) -1.34847 6 21.56 -1.93345 ( 3.34%) -1.30570 ( 96.66%) -1.32668 7 25.05 -1.84473 ( 5.93%) -1.26129 ( 94.07%) -1.29587 8 30.04 -1.73722 ( 11.53%) -1.20746 ( 88.47%) -1.26854 9 31.76 -1.70437 ( 14.00%) -1.19101 ( 86.00%) -1.26286 10 33.71 -1.66912 ( 17.12%) -1.17334 ( 82.88%) -1.25822 11 36.95 -1.61488 ( 22.97%) -1.14616 ( 77.03%) -1.25382 12 40.64 -1.55867 ( 30.38%) -1.11797 ( 69.62%) -1.25184 13 41.60 -1.54486 ( 32.39%) -1.11105 ( 67.61%) -1.25156 14 49.95 -1.43691 ( 49.90%) -1.05685 ( 50.10%) -1.24649 15 50.56 -1.42978 ( 51.11%) -1.05327 ( 48.89%) -1.24569 16 55.13 -1.37879 ( 59.64%) -1.02764 ( 40.36%) -1.23705 17 55.90 -1.37055 ( 60.98%) -1.02349 ( 39.02%) -1.23512 18 62.56 -1.30433 ( 71.02%) -0.99016 ( 28.98%) -1.21329 19 66.86 -1.26528 ( 76.17%) -0.97047 ( 23.83%) -1.19504 20 68.15 -1.25408 ( 77.53%) -0.96482 ( 22.47%) -1.18909 21 69.65 -1.24129 ( 79.01%) -0.95837 ( 20.99%) -1.18191 22 74.75 -1.19979 ( 83.32%) -0.93741 ( 16.68%) -1.15603 23 76.90 -1.18322 ( 84.84%) -0.92903 ( 15.16%) -1.14467 24 80.35 -1.15754 ( 86.96%) -0.91603 ( 13.04%) -1.12604 25 85.19 -1.12333 ( 89.39%) -0.89870 ( 10.61%) -1.09950 26 86.98 -1.11116 ( 90.16%) -0.89253 ( 9.84%) -1.08964 27 87.69 -1.10643 ( 90.44%) -0.89013 ( 9.56%) -1.08575 28 92.50 -1.07524 ( 92.14%) -0.87429 ( 7.86%) -1.05944 29 97.57 -1.04418 ( 93.55%) -0.85848 ( 6.45%) -1.03220 30 101.30 -1.02242 ( 94.40%) -0.84740 ( 5.60%) -1.01262 31 103.40 -1.01051 ( 94.81%) -0.84132 ( 5.19%) -1.00174 32 105.36 -0.99959 ( 95.17%) -0.83574 ( 4.83%) -0.99168 33 111.82 -0.96514 ( 96.16%) -0.81812 ( 3.84%) -0.95949 34 115.41 -0.94689 ( 96.60%) -0.80876 ( 3.40%) -0.94219 35 119.12 -0.92864 ( 96.99%) -0.79939 ( 3.01%) -0.92475 36 120.73 -0.92089 ( 97.14%) -0.79540 ( 2.86%) -0.91730 37 124.21 -0.90452 ( 97.44%) -0.78698 ( 2.56%) -0.90151 38 125.42 -0.89897 ( 97.54%) -0.78412 ( 2.46%) -0.89614 39 131.85 -0.87026 ( 97.97%) -0.76930 ( 2.03%) -0.86822 40 140.62 -0.83343 ( 98.43%) -0.75021 ( 1.57%) -0.83213 41 143.87 -0.82043 ( 98.56%) -0.74345 ( 1.44%) -0.81932 42 150.78 -0.79378 ( 98.81%) -0.72956 ( 1.19%) -0.79301 43 159.09 -0.76342 ( 99.03%) -0.71366 ( 0.97%) -0.76294 44 164.62 -0.74418 ( 99.16%) -0.70354 ( 0.84%) -0.74384 45 171.51 -0.72120 ( 99.28%) -0.69140 ( 0.72%) -0.72099 46 172.72 -0.71726 ( 99.30%) -0.68932 ( 0.70%) -0.71707 47 176.17 -0.70621 ( 99.36%) -0.68346 ( 0.64%) -0.70607 48 178.57 -0.69864 ( 99.39%) -0.67944 ( 0.61%) -0.69853 49 183.48 -0.68357 ( 99.45%) -0.67141 ( 0.55%) -0.68350 50 193.53 -0.65407 ( 99.56%) -0.65562 ( 0.44%) -0.65408 51 197.33 -0.64336 ( 99.59%) -0.64985 ( 0.41%) -0.64339 52 203.23 -0.62720 ( 99.63%) -0.64112 ( 0.37%) -0.62725 53 212.72 -0.60233 ( 99.70%) -0.62761 ( 0.30%) -0.60240 54 232.96 -0.55338 ( 99.79%) -0.60068 ( 0.21%) -0.55348 55 235.49 -0.54761 ( 99.80%) -0.59748 ( 0.20%) -0.54771 56 242.08 -0.53295 ( 99.82%) -0.58930 ( 0.18%) -0.53305 57 251.39 -0.51307 ( 99.84%) -0.57813 ( 0.16%) -0.51317 58 254.41 -0.50679 ( 99.85%) -0.57458 ( 0.15%) -0.50689 59 257.75 -0.49999 ( 99.86%) -0.57073 ( 0.14%) -0.50009 60 263.17 -0.48916 ( 99.87%) -0.56456 ( 0.13%) -0.48926 61 281.25 -0.45499 ( 99.90%) -0.54487 ( 0.10%) -0.45508 62 284.67 -0.44884 ( 99.90%) -0.54129 ( 0.10%) -0.44893 63 287.93 -0.44309 ( 99.91%) -0.53792 ( 0.09%) -0.44317 64 289.19 -0.44087 ( 99.91%) -0.53663 ( 0.09%) -0.44096 65 293.26 -0.43382 ( 99.92%) -0.53248 ( 0.08%) -0.43391 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.243E+35 42021.594 244.677 269.601 ROT 0.242E+09 888.752 2.981 41.340 INT 0.587E+43 42910.346 247.658 310.941 TR 0.337E+29 1481.254 4.968 46.754 TOT 44391.6002 252.6263 357.6942 1496.5927 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.707425E-01 0.100480E+01 0.169952E+00 0.834849E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -207.230747428985 Eh :: ::.................................................:: :: total energy -208.065595947747 Eh :: :: zero point energy 0.934058078617 Eh :: :: G(RRHO) w/o ZPVE -0.099209559855 Eh :: :: G(RRHO) contrib. 0.834848518762 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -208.065595947747 Eh | | TOTAL ENTHALPY -207.060795351201 Eh | | TOTAL FREE ENERGY -207.230747428985 Eh | | GRADIENT NORM 0.000396006947 Eh/α | | HOMO-LUMO GAP 0.149135919406 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:35.253 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 24.688 sec * cpu-time: 0 d, 0 h, 16 min, 11.083 sec * ratio c/w: 11.467 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.540 sec * cpu-time: 0 d, 0 h, 0 min, 6.456 sec * ratio c/w: 11.951 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 30.921 sec * cpu-time: 0 d, 0 h, 6 min, 10.786 sec * ratio c/w: 11.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 51.131 sec * cpu-time: 0 d, 0 h, 9 min, 51.065 sec * ratio c/w: 11.560 speedup