----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:27:09.599 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node320 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111222 # atoms in fragment 1/2: 119 3 fragment masses (1/2) : 1049.95 16.02 CMA distance (Bohr) : 9.744 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 344 : : # atomic orbitals 343 : : # shells 195 : : # electrons 371 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -208.5990157 -0.208599E+03 0.679E+00 0.72 0.0 T 2 -207.7580118 0.841004E+00 0.866E+00 0.39 1.0 T 3 -210.0177534 -0.225974E+01 0.261E+00 0.43 1.0 T 4 -210.0151800 0.257337E-02 0.204E+00 0.66 1.0 T 5 -210.0982410 -0.830609E-01 0.154E+00 0.20 1.0 T 6 -210.1222952 -0.240542E-01 0.825E-01 0.28 1.0 T 7 -210.1278265 -0.553126E-02 0.207E-01 0.50 1.0 T 8 -210.1307533 -0.292685E-02 0.166E-01 0.46 1.0 T 9 -210.1305313 0.222017E-03 0.928E-02 0.44 1.0 T 10 -210.1309480 -0.416722E-03 0.434E-02 0.46 1.0 T 11 -210.1309888 -0.408080E-04 0.254E-02 0.47 1.0 T 12 -210.1309960 -0.713522E-05 0.626E-03 0.46 1.4 T 13 -210.1309967 -0.758064E-06 0.378E-03 0.46 2.4 T 14 -210.1309969 -0.129429E-06 0.317E-03 0.46 2.9 T 15 -210.1309969 -0.747722E-07 0.123E-03 0.46 7.4 T 16 -210.1309970 -0.337518E-07 0.583E-04 0.46 15.5 T 17 -210.1309970 -0.779411E-08 0.208E-04 0.46 43.5 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8511876 -23.1620 ... ... ... ... 180 2.0000 -0.4170306 -11.3480 181 2.0000 -0.4162457 -11.3266 182 2.0000 -0.4039263 -10.9914 183 2.0000 -0.4005438 -10.8994 184 2.0000 -0.3984837 -10.8433 185 2.0000 -0.3946354 -10.7386 186 0.9999 -0.3436569 -9.3514 (HOMO) 187 0.0001 -0.3265789 -8.8867 (LUMO) 188 0.0000 -0.3254897 -8.8570 189 -0.3141837 -8.5494 190 -0.3115021 -8.4764 191 -0.2903266 -7.9002 ... ... ... 343 1.3417862 36.5119 ------------------------------------------------------------- HL-Gap 0.0170780 Eh 0.4647 eV Fermi-level -0.3521946 Eh -9.5837 eV SCC (total) 0 d, 0 h, 0 min, 0.471 sec SCC setup ... 0 min, 0.005 sec ( 0.993%) Dispersion ... 0 min, 0.008 sec ( 1.789%) classical contributions ... 0 min, 0.000 sec ( 0.073%) integral evaluation ... 0 min, 0.027 sec ( 5.750%) iterations ... 0 min, 0.347 sec ( 73.750%) molecular gradient ... 0 min, 0.081 sec ( 17.175%) printout ... 0 min, 0.002 sec ( 0.457%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -207.522881007053 Eh :: :: total w/o Gsasa/hb -207.467347243449 Eh :: :: gradient norm 0.094537491945 Eh/a0 :: :: HOMO-LUMO gap 0.464715025643 eV :: ::.................................................:: :: SCC energy -210.130996975108 Eh :: :: -> isotropic ES 0.367379102908 Eh :: :: -> anisotropic ES -0.005089744682 Eh :: :: -> anisotropic XC 0.081531747494 Eh :: :: -> dispersion -0.179288506030 Eh :: :: -> Gsolv -0.110699839214 Eh :: :: -> Gelec -0.055166075609 Eh :: :: -> Gsasa -0.060057643476 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.596918415818 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 366 : : ANC micro-cycles 20 : : degrees of freedom 360 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9922814611548214E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010011 0.010058 0.010113 0.010154 0.010249 0.010327 0.010367 0.010413 0.010478 0.010502 0.010690 Highest eigenvalues 2.109133 2.113115 2.143492 2.233299 2.246361 2.248750 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -210.1309970 -0.210131E+03 0.123E-04 0.46 0.0 T 2 -210.1309970 0.128296E-09 0.247E-04 0.46 36.6 T 3 -210.1309970 -0.446136E-09 0.470E-05 0.46 192.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.080 sec * total energy : -207.5228810 Eh change -0.1351509E-08 Eh gradient norm : 0.0945397 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4052468 α lambda -0.2049160E-01 maximum displ.: 0.0966993 α in ANC's #78, #89, #65, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -210.2590720 -0.210259E+03 0.180E-01 0.50 0.0 T 2 -210.2590125 0.594837E-04 0.229E-01 0.51 1.0 T 3 -210.2595180 -0.505406E-03 0.778E-02 0.51 1.0 T 4 -210.2594554 0.625281E-04 0.515E-02 0.50 1.0 T 5 -210.2595218 -0.663369E-04 0.251E-02 0.51 1.0 T 6 -210.2595382 -0.163855E-04 0.107E-02 0.51 1.0 T 7 -210.2595392 -0.100486E-05 0.451E-03 0.51 2.0 T 8 -210.2595393 -0.178117E-06 0.324E-03 0.51 2.8 T 9 -210.2595394 -0.673808E-07 0.198E-03 0.51 4.6 T 10 -210.2595394 -0.825301E-08 0.825E-04 0.51 11.0 T 11 -210.2595394 -0.104205E-07 0.491E-04 0.51 18.4 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.080 sec * total energy : -207.5370465 Eh change -0.1416551E-01 Eh gradient norm : 0.0335831 Eh/α predicted -0.1194326E-01 ( -15.69%) displ. norm : 0.4458779 α lambda -0.7259562E-02 maximum displ.: 0.1186322 α in ANC's #26, #78, #30, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -210.3273863 -0.210327E+03 0.137E-01 0.48 0.0 T 2 -210.3273089 0.774352E-04 0.187E-01 0.54 1.0 T 3 -210.3276616 -0.352649E-03 0.525E-02 0.52 1.0 T 4 -210.3276287 0.329004E-04 0.421E-02 0.50 1.0 T 5 -210.3276662 -0.375051E-04 0.206E-02 0.52 1.0 T 6 -210.3276731 -0.694755E-05 0.687E-03 0.52 1.3 T 7 -210.3276736 -0.483437E-06 0.318E-03 0.52 2.8 T 8 -210.3276737 -0.715847E-07 0.197E-03 0.52 4.6 T 9 -210.3276737 -0.306705E-07 0.129E-03 0.52 7.0 T 10 -210.3276737 -0.502123E-08 0.444E-04 0.52 20.4 T 11 -210.3276737 -0.796604E-09 0.369E-04 0.52 24.5 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.080 sec * total energy : -207.5418416 Eh change -0.4795043E-02 Eh gradient norm : 0.0117965 Eh/α predicted -0.4351406E-02 ( -9.25%) displ. norm : 0.4412096 α lambda -0.2735487E-02 maximum displ.: 0.1527087 α in ANC's #26, #30, #20, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -210.3418395 -0.210342E+03 0.970E-02 0.46 0.0 T 2 -210.3418024 0.371422E-04 0.137E-01 0.49 1.0 T 3 -210.3419320 -0.129596E-03 0.358E-02 0.48 1.0 T 4 -210.3419108 0.211522E-04 0.259E-02 0.46 1.0 T 5 -210.3419334 -0.225517E-04 0.130E-02 0.48 1.0 T 6 -210.3419364 -0.302502E-05 0.441E-03 0.47 2.1 T 7 -210.3419365 -0.134249E-06 0.203E-03 0.47 4.5 T 8 -210.3419365 -0.351557E-07 0.120E-03 0.47 7.5 T 9 -210.3419365 -0.221561E-08 0.980E-04 0.47 9.2 T 10 -210.3419366 -0.862687E-08 0.447E-04 0.47 20.2 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.080 sec * total energy : -207.5438708 Eh change -0.2029240E-02 Eh gradient norm : 0.0116972 Eh/α predicted -0.1634030E-02 ( -19.48%) displ. norm : 0.4968190 α lambda -0.1933135E-02 maximum displ.: 0.1820405 α in ANC's #26, #30, #15, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -210.3404182 -0.210340E+03 0.823E-02 0.40 0.0 T 2 -210.3403926 0.255503E-04 0.996E-02 0.43 1.0 T 3 -210.3404670 -0.744071E-04 0.457E-02 0.41 1.0 T 4 -210.3404642 0.276601E-05 0.448E-02 0.41 1.0 T 5 -210.3404745 -0.102330E-04 0.695E-03 0.41 1.3 T 6 -210.3404759 -0.143918E-05 0.634E-03 0.41 1.4 T 7 -210.3404764 -0.452562E-06 0.188E-03 0.41 4.8 T 8 -210.3404764 -0.221455E-07 0.151E-03 0.41 6.0 T 9 -210.3404764 -0.932374E-09 0.978E-04 0.41 9.3 T 10 -210.3404764 -0.167466E-07 0.333E-04 0.41 27.2 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.080 sec * total energy : -207.5452177 Eh change -0.1346872E-02 Eh gradient norm : 0.0111776 Eh/α predicted -0.1205147E-02 ( -10.52%) displ. norm : 0.4499576 α lambda -0.1202922E-02 maximum displ.: 0.1557835 α in ANC's #26, #11, #15, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -210.3390663 -0.210339E+03 0.739E-02 0.39 0.0 T 2 -210.3390707 -0.437245E-05 0.814E-02 0.37 1.0 T 3 -210.3391044 -0.336469E-04 0.415E-02 0.38 1.0 T 4 -210.3391055 -0.113221E-05 0.224E-02 0.38 1.0 T 5 -210.3391090 -0.352043E-05 0.124E-02 0.37 1.0 T 6 -210.3391100 -0.942816E-06 0.417E-03 0.37 2.2 T 7 -210.3391101 -0.170260E-06 0.147E-03 0.37 6.1 T 8 -210.3391101 -0.130202E-07 0.141E-03 0.37 6.4 T 9 -210.3391102 -0.189079E-07 0.803E-04 0.37 11.3 T 10 -210.3391102 -0.772974E-08 0.403E-04 0.37 22.4 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.080 sec * total energy : -207.5458663 Eh change -0.6486386E-03 Eh gradient norm : 0.0091139 Eh/α predicted -0.7232414E-03 ( 11.50%) displ. norm : 0.3214228 α lambda -0.7030191E-03 maximum displ.: 0.1167016 α in ANC's #11, #26, #14, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -210.3361873 -0.210336E+03 0.701E-02 0.35 0.0 T 2 -210.3361356 0.516701E-04 0.120E-01 0.36 1.0 T 3 -210.3362041 -0.684525E-04 0.280E-02 0.35 1.0 T 4 -210.3362039 0.121692E-06 0.228E-02 0.35 1.0 T 5 -210.3362065 -0.257119E-05 0.297E-03 0.35 3.0 T 6 -210.3362067 -0.141143E-06 0.239E-03 0.35 3.8 T 7 -210.3362067 -0.526300E-07 0.940E-04 0.35 9.6 T 8 -210.3362067 -0.152266E-08 0.733E-04 0.35 12.4 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5463133 Eh change -0.4470250E-03 Eh gradient norm : 0.0059448 Eh/α predicted -0.3878429E-03 ( -13.24%) displ. norm : 0.2668126 α lambda -0.3717135E-03 maximum displ.: 0.1089801 α in ANC's #11, #4, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -210.3387968 -0.210339E+03 0.539E-02 0.36 0.0 T 2 -210.3387741 0.226542E-04 0.865E-02 0.36 1.0 T 3 -210.3388087 -0.345310E-04 0.196E-02 0.35 1.0 T 4 -210.3388054 0.330106E-05 0.204E-02 0.36 1.0 T 5 -210.3388098 -0.448027E-05 0.540E-03 0.35 1.7 T 6 -210.3388101 -0.250598E-06 0.179E-03 0.35 5.0 T 7 -210.3388101 -0.442643E-07 0.830E-04 0.35 10.9 T 8 -210.3388101 -0.374280E-08 0.601E-04 0.35 15.1 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5466134 Eh change -0.3000967E-03 Eh gradient norm : 0.0048411 Eh/α predicted -0.1990887E-03 ( -33.66%) displ. norm : 0.4291253 α lambda -0.5017991E-03 maximum displ.: 0.1781099 α in ANC's #11, #4, #5, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -210.3416502 -0.210342E+03 0.799E-02 0.37 0.0 T 2 -210.3416017 0.485172E-04 0.126E-01 0.37 1.0 T 3 -210.3416751 -0.734106E-04 0.314E-02 0.36 1.0 T 4 -210.3416671 0.802322E-05 0.326E-02 0.37 1.0 T 5 -210.3416777 -0.106768E-04 0.803E-03 0.37 1.1 T 6 -210.3416784 -0.646283E-06 0.265E-03 0.37 3.4 T 7 -210.3416785 -0.912572E-07 0.130E-03 0.37 7.0 T 8 -210.3416785 -0.151201E-08 0.973E-04 0.37 9.3 T 9 -210.3416785 -0.957277E-08 0.394E-04 0.37 23.0 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -207.5469991 Eh change -0.3856681E-03 Eh gradient norm : 0.0049411 Eh/α predicted -0.2971070E-03 ( -22.96%) displ. norm : 0.4707808 α lambda -0.4113778E-03 maximum displ.: 0.2017045 α in ANC's #11, #4, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -210.3424245 -0.210342E+03 0.748E-02 0.38 0.0 T 2 -210.3423871 0.374212E-04 0.112E-01 0.38 1.0 T 3 -210.3424426 -0.554627E-04 0.337E-02 0.37 1.0 T 4 -210.3424368 0.575178E-05 0.321E-02 0.38 1.0 T 5 -210.3424455 -0.864328E-05 0.636E-03 0.37 1.4 T 6 -210.3424460 -0.579155E-06 0.224E-03 0.37 4.0 T 7 -210.3424461 -0.368329E-07 0.130E-03 0.37 7.0 T 8 -210.3424461 0.265365E-08 0.118E-03 0.37 7.7 T 9 -210.3424461 -0.138733E-07 0.365E-04 0.37 24.8 T 10 -210.3424461 -0.317735E-08 0.163E-04 0.37 55.7 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.080 sec * total energy : -207.5473322 Eh change -0.3330618E-03 Eh gradient norm : 0.0054749 Eh/α predicted -0.2512892E-03 ( -24.55%) displ. norm : 0.5131306 α lambda -0.4096930E-03 maximum displ.: 0.2239038 α in ANC's #11, #4, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -210.3419736 -0.210342E+03 0.700E-02 0.38 0.0 T 2 -210.3419479 0.256789E-04 0.939E-02 0.38 1.0 T 3 -210.3419861 -0.382345E-04 0.367E-02 0.38 1.0 T 4 -210.3419830 0.309328E-05 0.298E-02 0.38 1.0 T 5 -210.3419898 -0.674275E-05 0.477E-03 0.38 1.9 T 6 -210.3419903 -0.481768E-06 0.243E-03 0.38 3.7 T 7 -210.3419903 -0.310916E-07 0.125E-03 0.38 7.2 T 8 -210.3419903 -0.129660E-09 0.935E-04 0.38 9.7 T 9 -210.3419903 -0.713985E-08 0.424E-04 0.38 21.4 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.080 sec * total energy : -207.5476714 Eh change -0.3392155E-03 Eh gradient norm : 0.0051491 Eh/α predicted -0.2587841E-03 ( -23.71%) displ. norm : 0.5465208 α lambda -0.4078476E-03 maximum displ.: 0.2393177 α in ANC's #11, #4, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -210.3413348 -0.210341E+03 0.656E-02 0.38 0.0 T 2 -210.3413209 0.139549E-04 0.757E-02 0.38 1.0 T 3 -210.3413443 -0.234842E-04 0.387E-02 0.38 1.0 T 4 -210.3413433 0.101230E-05 0.304E-02 0.38 1.0 T 5 -210.3413489 -0.560416E-05 0.558E-03 0.38 1.6 T 6 -210.3413495 -0.539317E-06 0.359E-03 0.38 2.5 T 7 -210.3413495 -0.620593E-07 0.928E-04 0.38 9.8 T 8 -210.3413495 -0.384853E-08 0.832E-04 0.38 10.9 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.5480073 Eh change -0.3359506E-03 Eh gradient norm : 0.0043609 Eh/α predicted -0.2648401E-03 ( -21.17%) displ. norm : 0.5608909 α lambda -0.3779298E-03 maximum displ.: 0.2429206 α in ANC's #11, #5, #4, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -210.3409841 -0.210341E+03 0.618E-02 0.38 0.0 T 2 -210.3409733 0.108091E-04 0.691E-02 0.37 1.0 T 3 -210.3409946 -0.212728E-04 0.357E-02 0.37 1.0 T 4 -210.3409934 0.116829E-05 0.284E-02 0.38 1.0 T 5 -210.3409986 -0.517995E-05 0.592E-03 0.37 1.5 T 6 -210.3409992 -0.568295E-06 0.391E-03 0.37 2.3 T 7 -210.3409993 -0.733528E-07 0.892E-04 0.37 10.1 T 8 -210.3409993 -0.104161E-07 0.651E-04 0.37 13.9 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5483249 Eh change -0.3175326E-03 Eh gradient norm : 0.0043434 Eh/α predicted -0.2484310E-03 ( -21.76%) displ. norm : 0.5925703 α lambda -0.3829916E-03 maximum displ.: 0.2564950 α in ANC's #5, #4, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -210.3414067 -0.210341E+03 0.611E-02 0.37 0.0 T 2 -210.3413978 0.891223E-05 0.679E-02 0.37 1.0 T 3 -210.3414186 -0.208846E-04 0.337E-02 0.37 1.0 T 4 -210.3414174 0.119374E-05 0.259E-02 0.37 1.0 T 5 -210.3414223 -0.486302E-05 0.464E-03 0.37 2.0 T 6 -210.3414227 -0.364325E-06 0.398E-03 0.37 2.3 T 7 -210.3414227 -0.716365E-07 0.912E-04 0.37 9.9 T 8 -210.3414228 -0.134354E-07 0.634E-04 0.37 14.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5486553 Eh change -0.3304066E-03 Eh gradient norm : 0.0049601 Eh/α predicted -0.2587382E-03 ( -21.69%) displ. norm : 0.6348869 α lambda -0.4189201E-03 maximum displ.: 0.2790983 α in ANC's #5, #4, #11, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -210.3424066 -0.210342E+03 0.605E-02 0.37 0.0 T 2 -210.3423990 0.768597E-05 0.651E-02 0.36 1.0 T 3 -210.3424174 -0.184111E-04 0.347E-02 0.37 1.0 T 4 -210.3424173 0.109905E-06 0.232E-02 0.37 1.0 T 5 -210.3424215 -0.424565E-05 0.417E-03 0.37 2.2 T 6 -210.3424218 -0.275601E-06 0.343E-03 0.37 2.6 T 7 -210.3424218 -0.517680E-07 0.975E-04 0.37 9.3 T 8 -210.3424218 -0.124324E-07 0.648E-04 0.37 14.0 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5490197 Eh change -0.3644574E-03 Eh gradient norm : 0.0056235 Eh/α predicted -0.2938911E-03 ( -19.36%) displ. norm : 0.6647432 α lambda -0.4413759E-03 maximum displ.: 0.2959863 α in ANC's #5, #4, #11, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -210.3436555 -0.210344E+03 0.602E-02 0.37 0.0 T 2 -210.3436518 0.369656E-05 0.583E-02 0.37 1.0 T 3 -210.3436621 -0.103175E-04 0.377E-02 0.37 1.0 T 4 -210.3436635 -0.133992E-05 0.230E-02 0.37 1.0 T 5 -210.3436674 -0.391228E-05 0.470E-03 0.37 1.9 T 6 -210.3436676 -0.218737E-06 0.384E-03 0.37 2.4 T 7 -210.3436677 -0.750596E-07 0.794E-04 0.37 11.4 T 8 -210.3436677 -0.718842E-08 0.491E-04 0.37 18.5 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5494002 Eh change -0.3804243E-03 Eh gradient norm : 0.0056502 Eh/α predicted -0.3182124E-03 ( -16.35%) displ. norm : 0.6794700 α lambda -0.4268492E-03 maximum displ.: 0.3062367 α in ANC's #5, #4, #11, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -210.3444759 -0.210344E+03 0.626E-02 0.38 0.0 T 2 -210.3444698 0.612950E-05 0.653E-02 0.37 1.0 T 3 -210.3444823 -0.124602E-04 0.393E-02 0.37 1.0 T 4 -210.3444823 0.855695E-08 0.235E-02 0.38 1.0 T 5 -210.3444870 -0.475178E-05 0.607E-03 0.37 1.5 T 6 -210.3444874 -0.366079E-06 0.319E-03 0.37 2.8 T 7 -210.3444874 -0.478672E-07 0.788E-04 0.37 11.5 T 8 -210.3444874 -0.791059E-08 0.656E-04 0.37 13.8 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.080 sec * total energy : -207.5497675 Eh change -0.3673588E-03 Eh gradient norm : 0.0049788 Eh/α predicted -0.3119678E-03 ( -15.08%) displ. norm : 0.6988902 α lambda -0.4029731E-03 maximum displ.: 0.3205689 α in ANC's #5, #4, #11, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -210.3444863 -0.210344E+03 0.697E-02 0.38 0.0 T 2 -210.3444725 0.138380E-04 0.846E-02 0.38 1.0 T 3 -210.3444974 -0.249098E-04 0.385E-02 0.38 1.0 T 4 -210.3444940 0.339513E-05 0.301E-02 0.38 1.0 T 5 -210.3445012 -0.718588E-05 0.622E-03 0.38 1.5 T 6 -210.3445016 -0.444705E-06 0.328E-03 0.38 2.8 T 7 -210.3445017 -0.646574E-07 0.106E-03 0.38 8.6 T 8 -210.3445017 -0.107588E-07 0.859E-04 0.38 10.5 T 9 -210.3445017 -0.429964E-08 0.395E-04 0.38 22.9 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.080 sec * total energy : -207.5501135 Eh change -0.3460360E-03 Eh gradient norm : 0.0044134 Eh/α predicted -0.2999031E-03 ( -13.33%) displ. norm : 0.6861660 α lambda -0.3865689E-03 maximum displ.: 0.3192918 α in ANC's #5, #4, #11, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -210.3457064 -0.210346E+03 0.724E-02 0.38 0.0 T 2 -210.3456811 0.253902E-04 0.994E-02 0.39 1.0 T 3 -210.3457213 -0.402782E-04 0.364E-02 0.38 1.0 T 4 -210.3457178 0.357241E-05 0.294E-02 0.39 1.0 T 5 -210.3457244 -0.666625E-05 0.694E-03 0.38 1.3 T 6 -210.3457250 -0.576879E-06 0.312E-03 0.38 2.9 T 7 -210.3457251 -0.675027E-07 0.118E-03 0.38 7.7 T 8 -210.3457251 -0.750418E-08 0.782E-04 0.38 11.6 T 9 -210.3457251 -0.108790E-07 0.461E-04 0.38 19.7 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.080 sec * total energy : -207.5504392 Eh change -0.3256969E-03 Eh gradient norm : 0.0042567 Eh/α predicted -0.2842947E-03 ( -12.71%) displ. norm : 0.6851921 α lambda -0.3801519E-03 maximum displ.: 0.3229161 α in ANC's #4, #5, #11, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -210.3441986 -0.210344E+03 0.772E-02 0.38 0.0 T 2 -210.3441656 0.330628E-04 0.109E-01 0.39 1.0 T 3 -210.3442173 -0.517840E-04 0.371E-02 0.38 1.0 T 4 -210.3442131 0.425976E-05 0.341E-02 0.38 1.0 T 5 -210.3442206 -0.749551E-05 0.710E-03 0.38 1.3 T 6 -210.3442212 -0.605527E-06 0.389E-03 0.38 2.3 T 7 -210.3442213 -0.944221E-07 0.122E-03 0.38 7.4 T 8 -210.3442213 -0.844014E-08 0.109E-03 0.38 8.3 T 9 -210.3442213 -0.104099E-07 0.481E-04 0.38 18.8 T 10 -210.3442213 -0.413311E-08 0.171E-04 0.38 53.1 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.080 sec * total energy : -207.5507628 Eh change -0.3235759E-03 Eh gradient norm : 0.0058765 Eh/α predicted -0.2793204E-03 ( -13.68%) displ. norm : 0.6526562 α lambda -0.4214746E-03 maximum displ.: 0.3059726 α in ANC's #4, #5, #10, ... * RMSD in coord.: 0.7726340 α energy gain -0.2788181E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0002783769064275E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010021 0.010070 0.010124 0.010168 0.010290 0.010303 0.010394 0.010442 0.010544 0.010604 0.010834 Highest eigenvalues 2.181578 2.187204 2.219821 2.327195 2.341631 2.344922 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -210.3480515 -0.210348E+03 0.762E-02 0.37 0.0 T 2 -210.3480216 0.299223E-04 0.103E-01 0.38 1.0 T 3 -210.3480698 -0.481883E-04 0.381E-02 0.38 1.0 T 4 -210.3480661 0.371400E-05 0.344E-02 0.38 1.0 T 5 -210.3480732 -0.712951E-05 0.751E-03 0.38 1.2 T 6 -210.3480738 -0.645994E-06 0.385E-03 0.38 2.4 T 7 -210.3480739 -0.104190E-06 0.124E-03 0.38 7.3 T 8 -210.3480739 -0.333429E-08 0.102E-03 0.38 8.9 T 9 -210.3480740 -0.160030E-07 0.522E-04 0.38 17.3 T 10 -210.3480740 -0.237503E-08 0.146E-04 0.38 62.0 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.080 sec * total energy : -207.5511075 Eh change -0.3446861E-03 Eh gradient norm : 0.0057388 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0809114 α lambda -0.1333969E-03 maximum displ.: 0.0246863 α in ANC's #5, #14, #28, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -210.3472956 -0.210347E+03 0.149E-02 0.37 0.0 T 2 -210.3472953 0.268809E-06 0.174E-02 0.37 1.0 T 3 -210.3472966 -0.128649E-05 0.772E-03 0.37 1.2 T 4 -210.3472964 0.208466E-06 0.488E-03 0.37 1.9 T 5 -210.3472967 -0.322018E-06 0.171E-03 0.37 5.3 T 6 -210.3472968 -0.436160E-07 0.841E-04 0.37 10.8 T 7 -210.3472968 -0.346938E-08 0.293E-04 0.37 30.9 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.5512247 Eh change -0.1171911E-03 Eh gradient norm : 0.0028193 Eh/α predicted -0.7010458E-04 ( -40.18%) displ. norm : 0.2857187 α lambda -0.3283958E-03 maximum displ.: 0.0935055 α in ANC's #5, #14, #9, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -210.3456787 -0.210346E+03 0.428E-02 0.36 0.0 T 2 -210.3456766 0.209636E-05 0.449E-02 0.36 1.0 T 3 -210.3456851 -0.845182E-05 0.246E-02 0.36 1.0 T 4 -210.3456834 0.169162E-05 0.123E-02 0.36 1.0 T 5 -210.3456867 -0.328966E-05 0.277E-03 0.36 3.3 T 6 -210.3456868 -0.167843E-06 0.196E-03 0.36 4.6 T 7 -210.3456869 -0.346259E-07 0.909E-04 0.36 10.0 T 8 -210.3456869 -0.335058E-08 0.552E-04 0.36 16.4 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.5514351 Eh change -0.2104446E-03 Eh gradient norm : 0.0050430 Eh/α predicted -0.1776070E-03 ( -15.60%) displ. norm : 0.2384673 α lambda -0.1609043E-03 maximum displ.: 0.0870674 α in ANC's #5, #14, #9, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -210.3454940 -0.210345E+03 0.333E-02 0.36 0.0 T 2 -210.3454907 0.331151E-05 0.328E-02 0.36 1.0 T 3 -210.3454947 -0.397385E-05 0.222E-02 0.36 1.0 T 4 -210.3454955 -0.785236E-06 0.176E-02 0.36 1.0 T 5 -210.3454968 -0.131450E-05 0.338E-03 0.36 2.7 T 6 -210.3454969 -0.911187E-07 0.130E-03 0.36 7.0 T 7 -210.3454969 -0.695704E-08 0.614E-04 0.36 14.7 T 8 -210.3454969 -0.545268E-08 0.377E-04 0.36 24.0 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.5515574 Eh change -0.1222512E-03 Eh gradient norm : 0.0063600 Eh/α predicted -0.8503333E-04 ( -30.44%) displ. norm : 0.3876376 α lambda -0.2452896E-03 maximum displ.: 0.1488671 α in ANC's #5, #9, #7, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -210.3456511 -0.210346E+03 0.486E-02 0.35 0.0 T 2 -210.3456386 0.124293E-04 0.568E-02 0.36 1.0 T 3 -210.3456539 -0.153115E-04 0.313E-02 0.36 1.0 T 4 -210.3456542 -0.224445E-06 0.169E-02 0.36 1.0 T 5 -210.3456571 -0.291476E-05 0.264E-03 0.36 3.4 T 6 -210.3456572 -0.692229E-07 0.185E-03 0.36 4.9 T 7 -210.3456572 -0.291839E-07 0.549E-04 0.36 16.5 T 8 -210.3456572 -0.109964E-08 0.413E-04 0.36 21.9 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5517558 Eh change -0.1983982E-03 Eh gradient norm : 0.0062673 Eh/α predicted -0.1411153E-03 ( -28.87%) displ. norm : 0.4705820 α lambda -0.3162470E-03 maximum displ.: 0.1954977 α in ANC's #5, #9, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -210.3465827 -0.210347E+03 0.624E-02 0.36 0.0 T 2 -210.3465509 0.317898E-04 0.917E-02 0.37 1.0 T 3 -210.3465926 -0.417050E-04 0.315E-02 0.36 1.0 T 4 -210.3465914 0.127777E-05 0.145E-02 0.36 1.0 T 5 -210.3465946 -0.326520E-05 0.322E-03 0.36 2.8 T 6 -210.3465948 -0.154232E-06 0.145E-03 0.36 6.2 T 7 -210.3465948 -0.152610E-07 0.108E-03 0.36 8.4 T 8 -210.3465948 -0.797331E-08 0.627E-04 0.36 14.4 T 9 -210.3465948 -0.394286E-08 0.216E-04 0.36 42.0 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.080 sec * total energy : -207.5520044 Eh change -0.2485957E-03 Eh gradient norm : 0.0046514 Eh/α predicted -0.1931406E-03 ( -22.31%) displ. norm : 0.4629431 α lambda -0.2837815E-03 maximum displ.: 0.2069550 α in ANC's #5, #7, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -210.3472979 -0.210347E+03 0.600E-02 0.36 0.0 T 2 -210.3472692 0.286028E-04 0.908E-02 0.38 1.0 T 3 -210.3473072 -0.379987E-04 0.289E-02 0.37 1.0 T 4 -210.3473066 0.695210E-06 0.148E-02 0.37 1.0 T 5 -210.3473088 -0.221874E-05 0.453E-03 0.37 2.0 T 6 -210.3473090 -0.207667E-06 0.130E-03 0.37 7.0 T 7 -210.3473090 -0.424399E-08 0.102E-03 0.37 8.9 T 8 -210.3473090 -0.751493E-08 0.460E-04 0.37 19.7 T 9 -210.3473090 -0.329757E-08 0.216E-04 0.37 41.9 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -207.5522292 Eh change -0.2248089E-03 Eh gradient norm : 0.0046846 Eh/α predicted -0.1723012E-03 ( -23.36%) displ. norm : 0.4705760 α lambda -0.2632438E-03 maximum displ.: 0.2234465 α in ANC's #5, #7, #11, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -210.3472726 -0.210347E+03 0.552E-02 0.37 0.0 T 2 -210.3472538 0.188439E-04 0.768E-02 0.38 1.0 T 3 -210.3472789 -0.251575E-04 0.289E-02 0.37 1.0 T 4 -210.3472788 0.148812E-06 0.150E-02 0.37 1.0 T 5 -210.3472807 -0.192904E-05 0.419E-03 0.37 2.2 T 6 -210.3472809 -0.167743E-06 0.134E-03 0.37 6.8 T 7 -210.3472809 -0.160099E-08 0.779E-04 0.37 11.6 T 8 -210.3472809 -0.764521E-08 0.428E-04 0.37 21.2 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.080 sec * total energy : -207.5524460 Eh change -0.2167545E-03 Eh gradient norm : 0.0054839 Eh/α predicted -0.1607806E-03 ( -25.82%) displ. norm : 0.5065774 α lambda -0.2871312E-03 maximum displ.: 0.2538479 α in ANC's #5, #7, #11, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -210.3468295 -0.210347E+03 0.518E-02 0.37 0.0 T 2 -210.3468224 0.703573E-05 0.561E-02 0.38 1.0 T 3 -210.3468322 -0.975126E-05 0.345E-02 0.37 1.0 T 4 -210.3468337 -0.147147E-05 0.158E-02 0.37 1.0 T 5 -210.3468357 -0.203668E-05 0.404E-03 0.37 2.2 T 6 -210.3468358 -0.148473E-06 0.153E-03 0.37 5.9 T 7 -210.3468358 -0.888869E-08 0.714E-04 0.37 12.7 T 8 -210.3468358 -0.322999E-08 0.406E-04 0.37 22.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5526844 Eh change -0.2384346E-03 Eh gradient norm : 0.0053335 Eh/α predicted -0.1804067E-03 ( -24.34%) displ. norm : 0.5435422 α lambda -0.2985609E-03 maximum displ.: 0.2834037 α in ANC's #5, #7, #11, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -210.3453496 -0.210345E+03 0.503E-02 0.36 0.0 T 2 -210.3453498 -0.241244E-06 0.390E-02 0.37 1.0 T 3 -210.3453462 0.360140E-05 0.438E-02 0.36 1.0 T 4 -210.3453534 -0.713763E-05 0.151E-02 0.36 1.0 T 5 -210.3453560 -0.263929E-05 0.450E-03 0.36 2.0 T 6 -210.3453562 -0.198649E-06 0.197E-03 0.36 4.6 T 7 -210.3453562 -0.230461E-07 0.965E-04 0.36 9.4 T 8 -210.3453562 -0.538830E-08 0.682E-04 0.36 13.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5529360 Eh change -0.2515724E-03 Eh gradient norm : 0.0046946 Eh/α predicted -0.1933982E-03 ( -23.12%) displ. norm : 0.5397481 α lambda -0.3377493E-03 maximum displ.: 0.2954342 α in ANC's #5, #4, #7, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -210.3479591 -0.210348E+03 0.544E-02 0.35 0.0 T 2 -210.3479600 -0.891350E-06 0.502E-02 0.35 1.0 T 3 -210.3479658 -0.582174E-05 0.379E-02 0.36 1.0 T 4 -210.3479674 -0.151476E-05 0.119E-02 0.35 1.0 T 5 -210.3479711 -0.375967E-05 0.672E-03 0.36 1.3 T 6 -210.3479716 -0.463307E-06 0.216E-03 0.35 4.2 T 7 -210.3479716 -0.201931E-07 0.131E-03 0.35 6.9 T 8 -210.3479716 -0.497192E-08 0.834E-04 0.35 10.9 T 9 -210.3479716 -0.679043E-08 0.285E-04 0.35 31.7 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.080 sec * total energy : -207.5531558 Eh change -0.2198900E-03 Eh gradient norm : 0.0062476 Eh/α predicted -0.2180865E-03 ( -0.82%) displ. norm : 0.6727399 α lambda -0.4188560E-03 maximum displ.: 0.3575335 α in ANC's #5, #7, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -210.3405939 -0.210341E+03 0.669E-02 0.34 0.0 T 2 -210.3405953 -0.133268E-05 0.603E-02 0.35 1.0 T 3 -210.3406041 -0.884489E-05 0.443E-02 0.35 1.0 T 4 -210.3406074 -0.328638E-05 0.201E-02 0.34 1.0 T 5 -210.3406123 -0.491157E-05 0.323E-03 0.35 2.8 T 6 -210.3406125 -0.193800E-06 0.229E-03 0.34 3.9 T 7 -210.3406126 -0.566987E-07 0.144E-03 0.35 6.3 T 8 -210.3406126 0.100056E-08 0.993E-04 0.35 9.1 T 9 -210.3406126 -0.960910E-08 0.438E-04 0.35 20.7 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -207.5533512 Eh change -0.1953280E-03 Eh gradient norm : 0.0093071 Eh/α predicted -0.3042058E-03 ( 55.74%) displ. norm : 0.2103329 α lambda -0.2215753E-03 maximum displ.: 0.1233479 α in ANC's #5, #4, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -210.3432606 -0.210343E+03 0.229E-02 0.35 0.0 T 2 -210.3432603 0.273060E-06 0.229E-02 0.34 1.0 T 3 -210.3432621 -0.181084E-05 0.137E-02 0.35 1.0 T 4 -210.3432624 -0.267809E-06 0.839E-03 0.35 1.1 T 5 -210.3432629 -0.498508E-06 0.140E-03 0.35 6.5 T 6 -210.3432629 -0.168956E-07 0.115E-03 0.35 7.9 T 7 -210.3432629 -0.790189E-08 0.386E-04 0.35 23.4 T 8 -210.3432629 0.289816E-09 0.199E-04 0.35 45.5 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.5535320 Eh change -0.1808239E-03 Eh gradient norm : 0.0050445 Eh/α predicted -0.1156899E-03 ( -36.02%) displ. norm : 0.4833657 α lambda -0.3090844E-03 maximum displ.: 0.2814370 α in ANC's #5, #4, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -210.3479442 -0.210348E+03 0.477E-02 0.35 0.0 T 2 -210.3479391 0.513027E-05 0.513E-02 0.35 1.0 T 3 -210.3479496 -0.104581E-04 0.270E-02 0.35 1.0 T 4 -210.3479498 -0.211383E-06 0.192E-02 0.35 1.0 T 5 -210.3479521 -0.237671E-05 0.278E-03 0.35 3.3 T 6 -210.3479523 -0.126075E-06 0.916E-04 0.35 9.9 T 7 -210.3479523 -0.142170E-07 0.668E-04 0.35 13.6 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.080 sec * total energy : -207.5537700 Eh change -0.2380230E-03 Eh gradient norm : 0.0028011 Eh/α predicted -0.1906539E-03 ( -19.90%) displ. norm : 0.6085199 α lambda -0.2390655E-03 maximum displ.: 0.3537887 α in ANC's #5, #4, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -210.3474560 -0.210347E+03 0.556E-02 0.35 0.0 T 2 -210.3474481 0.782259E-05 0.610E-02 0.35 1.0 T 3 -210.3474616 -0.134563E-04 0.322E-02 0.35 1.0 T 4 -210.3474621 -0.479390E-06 0.214E-02 0.35 1.0 T 5 -210.3474645 -0.245916E-05 0.344E-03 0.35 2.6 T 6 -210.3474647 -0.147706E-06 0.284E-03 0.35 3.2 T 7 -210.3474647 -0.456967E-07 0.768E-04 0.35 11.8 T 8 -210.3474647 -0.391231E-08 0.592E-04 0.35 15.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5539714 Eh change -0.2013778E-03 Eh gradient norm : 0.0034198 Eh/α predicted -0.1637981E-03 ( -18.66%) displ. norm : 0.5930094 α lambda -0.2226246E-03 maximum displ.: 0.3497249 α in ANC's #5, #4, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -210.3482079 -0.210348E+03 0.514E-02 0.36 0.0 T 2 -210.3482008 0.701868E-05 0.604E-02 0.36 1.0 T 3 -210.3482131 -0.122558E-04 0.286E-02 0.36 1.0 T 4 -210.3482124 0.698754E-06 0.181E-02 0.36 1.0 T 5 -210.3482148 -0.241877E-05 0.321E-03 0.36 2.8 T 6 -210.3482150 -0.157288E-06 0.236E-03 0.36 3.8 T 7 -210.3482150 -0.295010E-07 0.768E-04 0.36 11.8 T 8 -210.3482150 -0.570577E-08 0.584E-04 0.36 15.5 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.5541571 Eh change -0.1857184E-03 Eh gradient norm : 0.0037388 Eh/α predicted -0.1504617E-03 ( -18.98%) displ. norm : 0.5893388 α lambda -0.2157552E-03 maximum displ.: 0.3536651 α in ANC's #5, #4, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -210.3476008 -0.210348E+03 0.525E-02 0.36 0.0 T 2 -210.3475895 0.112796E-04 0.706E-02 0.37 1.0 T 3 -210.3476070 -0.174926E-04 0.262E-02 0.36 1.0 T 4 -210.3476054 0.160888E-05 0.194E-02 0.37 1.0 T 5 -210.3476081 -0.270318E-05 0.375E-03 0.36 2.4 T 6 -210.3476083 -0.220148E-06 0.198E-03 0.36 4.6 T 7 -210.3476083 -0.193558E-07 0.784E-04 0.36 11.5 T 8 -210.3476083 -0.704205E-08 0.520E-04 0.36 17.4 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.5543412 Eh change -0.1840984E-03 Eh gradient norm : 0.0041648 Eh/α predicted -0.1453522E-03 ( -21.05%) displ. norm : 0.5887778 α lambda -0.2304486E-03 maximum displ.: 0.3569024 α in ANC's #5, #4, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -210.3483294 -0.210348E+03 0.527E-02 0.36 0.0 T 2 -210.3483191 0.103728E-04 0.696E-02 0.37 1.0 T 3 -210.3483357 -0.166126E-04 0.269E-02 0.36 1.0 T 4 -210.3483340 0.164616E-05 0.207E-02 0.37 1.0 T 5 -210.3483370 -0.293216E-05 0.337E-03 0.36 2.7 T 6 -210.3483372 -0.198682E-06 0.195E-03 0.36 4.6 T 7 -210.3483372 -0.195294E-07 0.726E-04 0.36 12.5 T 8 -210.3483372 -0.652520E-08 0.407E-04 0.36 22.2 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.5545347 Eh change -0.1935184E-03 Eh gradient norm : 0.0039472 Eh/α predicted -0.1551698E-03 ( -19.82%) displ. norm : 0.6449651 α lambda -0.2349641E-03 maximum displ.: 0.3943311 α in ANC's #5, #7, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -210.3458814 -0.210346E+03 0.590E-02 0.36 0.0 T 2 -210.3458700 0.113420E-04 0.727E-02 0.36 1.0 T 3 -210.3458887 -0.187101E-04 0.323E-02 0.36 1.0 T 4 -210.3458881 0.671886E-06 0.267E-02 0.36 1.0 T 5 -210.3458910 -0.299297E-05 0.320E-03 0.36 2.8 T 6 -210.3458912 -0.185073E-06 0.225E-03 0.36 4.0 T 7 -210.3458913 -0.274593E-07 0.775E-04 0.36 11.7 T 8 -210.3458913 -0.635677E-08 0.455E-04 0.36 19.9 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5547291 Eh change -0.1943531E-03 Eh gradient norm : 0.0045664 Eh/α predicted -0.1663566E-03 ( -14.40%) displ. norm : 0.5951792 α lambda -0.2692514E-03 maximum displ.: 0.3582186 α in ANC's #5, #10, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -210.3507150 -0.210351E+03 0.631E-02 0.35 0.0 T 2 -210.3507061 0.892086E-05 0.709E-02 0.36 1.0 T 3 -210.3507232 -0.170447E-04 0.355E-02 0.35 1.0 T 4 -210.3507226 0.587540E-06 0.319E-02 0.35 1.0 T 5 -210.3507266 -0.399521E-05 0.249E-03 0.35 3.6 T 6 -210.3507267 -0.156522E-06 0.224E-03 0.35 4.0 T 7 -210.3507268 -0.275027E-07 0.822E-04 0.35 11.0 T 8 -210.3507268 -0.744791E-08 0.410E-04 0.35 22.1 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5548989 Eh change -0.1698588E-03 Eh gradient norm : 0.0050188 Eh/α predicted -0.1823185E-03 ( 7.34%) displ. norm : 0.6568708 α lambda -0.2151680E-03 maximum displ.: 0.4095105 α in ANC's #5, #7, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -210.3449427 -0.210345E+03 0.606E-02 0.34 0.0 T 2 -210.3449430 -0.330363E-06 0.580E-02 0.35 1.0 T 3 -210.3449526 -0.957532E-05 0.337E-02 0.34 1.0 T 4 -210.3449509 0.174640E-05 0.343E-02 0.35 1.0 T 5 -210.3449555 -0.467179E-05 0.341E-03 0.34 2.7 T 6 -210.3449557 -0.212844E-06 0.265E-03 0.34 3.4 T 7 -210.3449558 -0.485982E-07 0.960E-04 0.34 9.4 T 8 -210.3449558 -0.626443E-09 0.547E-04 0.34 16.5 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.5550260 Eh change -0.1270874E-03 Eh gradient norm : 0.0055731 Eh/α predicted -0.1540070E-03 ( 21.18%) displ. norm : 0.3224832 α lambda -0.1123891E-03 maximum displ.: 0.2075644 α in ANC's #5, #7, #10, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -210.3470030 -0.210347E+03 0.360E-02 0.34 0.0 T 2 -210.3470019 0.106016E-05 0.375E-02 0.34 1.0 T 3 -210.3470070 -0.509378E-05 0.161E-02 0.34 1.0 T 4 -210.3470056 0.142689E-05 0.194E-02 0.34 1.0 T 5 -210.3470076 -0.201137E-05 0.206E-03 0.34 4.4 T 6 -210.3470077 -0.909075E-07 0.770E-04 0.34 11.8 T 7 -210.3470077 -0.716639E-08 0.625E-04 0.34 14.5 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.5551114 Eh change -0.8540098E-04 Eh gradient norm : 0.0045756 Eh/α predicted -0.6204142E-04 ( -27.35%) displ. norm : 0.3720468 α lambda -0.1536404E-03 maximum displ.: 0.2465773 α in ANC's #5, #7, #10, ... * RMSD in coord.: 0.8512210 α energy gain -0.4348616E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9995850178867945E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010019 0.010073 0.010121 0.010171 0.010269 0.010345 0.010374 0.010420 0.010523 0.010632 0.010802 Highest eigenvalues 2.188123 2.190604 2.216924 2.331403 2.345822 2.347011 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -210.3516175 -0.210352E+03 0.484E-02 0.34 0.0 T 2 -210.3516133 0.423219E-05 0.566E-02 0.34 1.0 T 3 -210.3516258 -0.125122E-04 0.209E-02 0.34 1.0 T 4 -210.3516232 0.255873E-05 0.239E-02 0.34 1.0 T 5 -210.3516271 -0.385357E-05 0.283E-03 0.34 3.2 T 6 -210.3516272 -0.148365E-06 0.244E-03 0.34 3.7 T 7 -210.3516273 -0.349627E-07 0.624E-04 0.34 14.5 T 8 -210.3516273 0.153506E-09 0.369E-04 0.34 24.5 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.080 sec * total energy : -207.5551975 Eh change -0.8607384E-04 Eh gradient norm : 0.0037082 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0465597 α lambda -0.5057938E-04 maximum displ.: 0.0152432 α in ANC's #12, #4, #5, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -210.3513928 -0.210351E+03 0.916E-03 0.34 0.0 T 2 -210.3513928 -0.732649E-07 0.889E-03 0.34 1.0 T 3 -210.3513931 -0.238047E-06 0.509E-03 0.34 1.8 T 4 -210.3513930 0.435511E-07 0.429E-03 0.34 2.1 T 5 -210.3513931 -0.111835E-06 0.736E-04 0.34 12.3 T 6 -210.3513932 -0.993927E-08 0.282E-04 0.34 32.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.5552388 Eh change -0.4125497E-04 Eh gradient norm : 0.0015800 Eh/α predicted -0.2537563E-04 ( -38.49%) displ. norm : 0.2377624 α lambda -0.1052578E-03 maximum displ.: 0.0802049 α in ANC's #12, #4, #5, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -210.3499526 -0.210350E+03 0.353E-02 0.35 0.0 T 2 -210.3499541 -0.146949E-05 0.281E-02 0.35 1.0 T 3 -210.3499552 -0.118183E-05 0.239E-02 0.35 1.0 T 4 -210.3499555 -0.241315E-06 0.133E-02 0.34 1.0 T 5 -210.3499571 -0.158494E-05 0.256E-03 0.35 3.5 T 6 -210.3499572 -0.118884E-06 0.995E-04 0.35 9.1 T 7 -210.3499572 -0.654904E-08 0.629E-04 0.35 14.4 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.080 sec * total energy : -207.5553151 Eh change -0.7631070E-04 Eh gradient norm : 0.0056108 Eh/α predicted -0.5395187E-04 ( -29.30%) displ. norm : 0.0857972 α lambda -0.5347266E-04 maximum displ.: 0.0292438 α in ANC's #12, #4, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -210.3499287 -0.210350E+03 0.113E-02 0.35 0.0 T 2 -210.3499287 -0.137443E-07 0.861E-03 0.35 1.1 T 3 -210.3499286 0.770660E-07 0.837E-03 0.35 1.1 T 4 -210.3499288 -0.199949E-06 0.350E-03 0.35 2.6 T 5 -210.3499289 -0.986330E-07 0.923E-04 0.35 9.8 T 6 -210.3499289 -0.759408E-08 0.237E-04 0.35 38.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -207.5553606 Eh change -0.4554653E-04 Eh gradient norm : 0.0048823 Eh/α predicted -0.2693425E-04 ( -40.86%) displ. norm : 0.3301907 α lambda -0.1872694E-03 maximum displ.: 0.1114094 α in ANC's #12, #4, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -210.3494376 -0.210349E+03 0.412E-02 0.34 0.0 T 2 -210.3494368 0.881733E-06 0.329E-02 0.34 1.0 T 3 -210.3494363 0.468433E-06 0.307E-02 0.35 1.0 T 4 -210.3494391 -0.275488E-05 0.105E-02 0.34 1.0 T 5 -210.3494402 -0.113364E-05 0.213E-03 0.34 4.2 T 6 -210.3494402 -0.558587E-07 0.101E-03 0.34 8.9 T 7 -210.3494402 -0.292118E-08 0.650E-04 0.34 13.9 T 8 -210.3494402 -0.138959E-08 0.433E-04 0.34 20.9 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.080 sec * total energy : -207.5554938 Eh change -0.1331829E-03 Eh gradient norm : 0.0028522 Eh/α predicted -0.1038458E-03 ( -22.03%) displ. norm : 0.3354725 α lambda -0.1160008E-03 maximum displ.: 0.1183461 α in ANC's #4, #5, #12, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -210.3483626 -0.210348E+03 0.398E-02 0.34 0.0 T 2 -210.3483623 0.282121E-06 0.294E-02 0.34 1.0 T 3 -210.3483606 0.168849E-05 0.308E-02 0.34 1.0 T 4 -210.3483638 -0.317176E-05 0.715E-03 0.34 1.3 T 5 -210.3483647 -0.982825E-06 0.140E-03 0.34 6.4 T 6 -210.3483648 -0.280745E-07 0.962E-04 0.34 9.4 T 7 -210.3483648 -0.420795E-08 0.662E-04 0.34 13.7 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.080 sec * total energy : -207.5555846 Eh change -0.9082362E-04 Eh gradient norm : 0.0043055 Eh/α predicted -0.6452885E-04 ( -28.95%) displ. norm : 0.3748506 α lambda -0.1434402E-03 maximum displ.: 0.1402542 α in ANC's #4, #5, #12, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -210.3485436 -0.210349E+03 0.435E-02 0.33 0.0 T 2 -210.3485423 0.127803E-05 0.326E-02 0.34 1.0 T 3 -210.3485412 0.110958E-05 0.318E-02 0.33 1.0 T 4 -210.3485453 -0.403026E-05 0.125E-02 0.33 1.0 T 5 -210.3485471 -0.188641E-05 0.162E-03 0.33 5.6 T 6 -210.3485472 -0.545307E-07 0.101E-03 0.33 9.0 T 7 -210.3485472 0.207240E-08 0.769E-04 0.33 11.8 T 8 -210.3485472 -0.409497E-08 0.327E-04 0.33 27.7 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5556885 Eh change -0.1038985E-03 Eh gradient norm : 0.0051054 Eh/α predicted -0.8180279E-04 ( -21.27%) displ. norm : 0.2728824 α lambda -0.1493339E-03 maximum displ.: 0.1095320 α in ANC's #5, #4, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -210.3513777 -0.210351E+03 0.325E-02 0.32 0.0 T 2 -210.3513751 0.259707E-05 0.252E-02 0.33 1.0 T 3 -210.3513745 0.688948E-06 0.264E-02 0.32 1.0 T 4 -210.3513792 -0.474370E-05 0.161E-02 0.32 1.0 T 5 -210.3513817 -0.249049E-05 0.145E-03 0.33 6.2 T 6 -210.3513817 -0.563574E-07 0.101E-03 0.33 9.0 T 7 -210.3513818 -0.167035E-07 0.636E-04 0.33 14.2 T 8 -210.3513818 -0.107464E-07 0.476E-04 0.33 19.0 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.5557923 Eh change -0.1038167E-03 Eh gradient norm : 0.0038973 Eh/α predicted -0.8025773E-04 ( -22.69%) displ. norm : 0.5416085 α lambda -0.1862408E-03 maximum displ.: 0.2155462 α in ANC's #4, #5, #55, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -210.3479528 -0.210348E+03 0.602E-02 0.31 0.0 T 2 -210.3479488 0.402649E-05 0.419E-02 0.33 1.0 T 3 -210.3479108 0.380371E-04 0.618E-02 0.31 1.0 T 4 -210.3479526 -0.417900E-04 0.214E-02 0.31 1.0 T 5 -210.3479638 -0.112026E-04 0.355E-03 0.32 2.5 T 6 -210.3479639 -0.136827E-06 0.169E-03 0.32 5.4 T 7 -210.3479639 -0.117984E-08 0.123E-03 0.32 7.3 T 8 -210.3479640 -0.506378E-07 0.855E-04 0.32 10.6 T 9 -210.3479640 -0.801256E-08 0.345E-04 0.32 26.2 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.080 sec * total energy : -207.5558436 Eh change -0.5121255E-04 Eh gradient norm : 0.0097319 Eh/α predicted -0.1204640E-03 ( 135.22%) displ. norm : 0.1222735 α lambda -0.2362494E-03 maximum displ.: 0.0486758 α in ANC's #12, #25, #26, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -210.3519109 -0.210352E+03 0.240E-02 0.32 0.0 T 2 -210.3519117 -0.823571E-06 0.269E-02 0.32 1.0 T 3 -210.3519139 -0.224960E-05 0.140E-02 0.32 1.0 T 4 -210.3519140 -0.895670E-07 0.554E-03 0.32 1.6 T 5 -210.3519143 -0.301539E-06 0.364E-03 0.32 2.5 T 6 -210.3519144 -0.105221E-06 0.113E-03 0.32 8.0 T 7 -210.3519144 -0.702144E-08 0.457E-04 0.32 19.8 T 8 -210.3519144 0.213277E-09 0.372E-04 0.32 24.3 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.080 sec * total energy : -207.5559820 Eh change -0.1384768E-03 Eh gradient norm : 0.0037628 Eh/α predicted -0.1199027E-03 ( -13.41%) displ. norm : 0.2827636 α lambda -0.1210310E-03 maximum displ.: 0.1253829 α in ANC's #5, #4, #55, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -210.3518021 -0.210352E+03 0.339E-02 0.32 0.0 T 2 -210.3517970 0.507778E-05 0.402E-02 0.32 1.0 T 3 -210.3518046 -0.759247E-05 0.204E-02 0.32 1.0 T 4 -210.3518033 0.131004E-05 0.912E-03 0.32 1.0 T 5 -210.3518054 -0.218031E-05 0.375E-03 0.32 2.4 T 6 -210.3518055 -0.100309E-06 0.717E-04 0.32 12.6 T 7 -210.3518055 0.241863E-08 0.629E-04 0.32 14.4 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.5560849 Eh change -0.1028817E-03 Eh gradient norm : 0.0035878 Eh/α predicted -0.6536463E-04 ( -36.47%) displ. norm : 0.5558396 α lambda -0.2167798E-03 maximum displ.: 0.2543408 α in ANC's #5, #4, #55, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -210.3484573 -0.210348E+03 0.633E-02 0.32 0.0 T 2 -210.3484488 0.845156E-05 0.658E-02 0.33 1.0 T 3 -210.3484609 -0.121095E-04 0.417E-02 0.32 1.0 T 4 -210.3484625 -0.157237E-05 0.139E-02 0.32 1.0 T 5 -210.3484651 -0.264796E-05 0.444E-03 0.32 2.0 T 6 -210.3484654 -0.212212E-06 0.172E-03 0.32 5.3 T 7 -210.3484654 -0.407317E-07 0.962E-04 0.32 9.4 T 8 -210.3484654 -0.766201E-08 0.383E-04 0.32 23.7 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5562185 Eh change -0.1335572E-03 Eh gradient norm : 0.0060066 Eh/α predicted -0.1418781E-03 ( 6.23%) displ. norm : 0.1843424 α lambda -0.1334748E-03 maximum displ.: 0.0812198 α in ANC's #5, #4, #10, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -210.3499035 -0.210350E+03 0.277E-02 0.33 0.0 T 2 -210.3499020 0.153545E-05 0.302E-02 0.32 1.0 T 3 -210.3499062 -0.422235E-05 0.143E-02 0.33 1.0 T 4 -210.3499057 0.457262E-06 0.866E-03 0.33 1.0 T 5 -210.3499066 -0.902050E-06 0.206E-03 0.33 4.4 T 6 -210.3499067 -0.408964E-07 0.836E-04 0.33 10.8 T 7 -210.3499067 -0.248627E-08 0.443E-04 0.33 20.4 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.5562983 Eh change -0.7980669E-04 Eh gradient norm : 0.0036122 Eh/α predicted -0.6901111E-04 ( -13.53%) displ. norm : 0.3071977 α lambda -0.8590822E-04 maximum displ.: 0.1550104 α in ANC's #5, #4, #7, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -210.3495197 -0.210350E+03 0.313E-02 0.33 0.0 T 2 -210.3495199 -0.212663E-06 0.221E-02 0.33 1.0 T 3 -210.3495179 0.197165E-05 0.246E-02 0.33 1.0 T 4 -210.3495206 -0.269524E-05 0.914E-03 0.33 1.0 T 5 -210.3495212 -0.633069E-06 0.190E-03 0.33 4.8 T 6 -210.3495213 -0.364209E-07 0.933E-04 0.33 9.7 T 7 -210.3495213 -0.207154E-08 0.495E-04 0.33 18.3 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.5563643 Eh change -0.6599754E-04 Eh gradient norm : 0.0043097 Eh/α predicted -0.4700943E-04 ( -28.77%) displ. norm : 0.3512303 α lambda -0.1612837E-03 maximum displ.: 0.1880514 α in ANC's #5, #4, #7, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -210.3523726 -0.210352E+03 0.421E-02 0.33 0.0 T 2 -210.3523630 0.959453E-05 0.541E-02 0.32 1.0 T 3 -210.3523787 -0.157088E-04 0.232E-02 0.33 1.0 T 4 -210.3523787 0.327679E-07 0.139E-02 0.33 1.0 T 5 -210.3523800 -0.130516E-05 0.432E-03 0.33 2.1 T 6 -210.3523802 -0.191096E-06 0.141E-03 0.33 6.4 T 7 -210.3523802 -0.686759E-08 0.728E-04 0.33 12.4 T 8 -210.3523802 -0.395588E-08 0.421E-04 0.33 21.5 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.080 sec * total energy : -207.5564771 Eh change -0.1128363E-03 Eh gradient norm : 0.0036747 Eh/α predicted -0.9059085E-04 ( -19.71%) displ. norm : 0.3500810 α lambda -0.1058449E-03 maximum displ.: 0.1925899 α in ANC's #5, #4, #7, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -210.3516863 -0.210352E+03 0.394E-02 0.33 0.0 T 2 -210.3516816 0.461247E-05 0.443E-02 0.32 1.0 T 3 -210.3516894 -0.776568E-05 0.232E-02 0.33 1.0 T 4 -210.3516900 -0.544903E-06 0.148E-02 0.32 1.0 T 5 -210.3516909 -0.983206E-06 0.342E-03 0.32 2.7 T 6 -210.3516911 -0.125670E-06 0.143E-03 0.32 6.3 T 7 -210.3516911 -0.898837E-08 0.605E-04 0.32 15.0 T 8 -210.3516911 -0.255369E-08 0.371E-04 0.32 24.4 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5565527 Eh change -0.7561932E-04 Eh gradient norm : 0.0044945 Eh/α predicted -0.5941042E-04 ( -21.43%) displ. norm : 0.2606260 α lambda -0.1251927E-03 maximum displ.: 0.1331423 α in ANC's #5, #4, #18, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -210.3542283 -0.210354E+03 0.435E-02 0.32 0.0 T 2 -210.3542176 0.106517E-04 0.609E-02 0.31 1.0 T 3 -210.3542346 -0.170018E-04 0.208E-02 0.32 1.0 T 4 -210.3542343 0.349101E-06 0.150E-02 0.32 1.0 T 5 -210.3542353 -0.106602E-05 0.492E-03 0.32 1.8 T 6 -210.3542355 -0.203244E-06 0.165E-03 0.32 5.5 T 7 -210.3542355 -0.129345E-07 0.636E-04 0.32 14.2 T 8 -210.3542355 -0.233626E-08 0.404E-04 0.32 22.4 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5566049 Eh change -0.5220302E-04 Eh gradient norm : 0.0040080 Eh/α predicted -0.6685028E-04 ( 28.06%) displ. norm : 0.3155542 α lambda -0.9069720E-04 maximum displ.: 0.1800922 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -210.3513221 -0.210351E+03 0.306E-02 0.32 0.0 T 2 -210.3513230 -0.917265E-06 0.204E-02 0.32 1.0 T 3 -210.3513204 0.255893E-05 0.245E-02 0.32 1.0 T 4 -210.3513235 -0.306491E-05 0.771E-03 0.32 1.2 T 5 -210.3513240 -0.533634E-06 0.149E-03 0.32 6.1 T 6 -210.3513241 -0.269192E-07 0.906E-04 0.32 10.0 T 7 -210.3513241 -0.412058E-08 0.575E-04 0.32 15.7 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.5566588 Eh change -0.5387343E-04 Eh gradient norm : 0.0034914 Eh/α predicted -0.4986467E-04 ( -7.44%) displ. norm : 0.0901891 α lambda -0.5111533E-04 maximum displ.: 0.0511639 α in ANC's #5, #4, #12, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -210.3515083 -0.210352E+03 0.153E-02 0.32 0.0 T 2 -210.3515066 0.175169E-05 0.245E-02 0.32 1.0 T 3 -210.3515095 -0.297031E-05 0.654E-03 0.32 1.4 T 4 -210.3515093 0.212935E-06 0.415E-03 0.32 2.2 T 5 -210.3515096 -0.259396E-06 0.244E-03 0.32 3.7 T 6 -210.3515096 -0.480241E-07 0.388E-04 0.32 23.3 T 7 -210.3515096 -0.667143E-09 0.218E-04 0.32 41.6 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.080 sec * total energy : -207.5566993 Eh change -0.4046682E-04 Eh gradient norm : 0.0026947 Eh/α predicted -0.2576776E-04 ( -36.32%) displ. norm : 0.1960871 α lambda -0.6762117E-04 maximum displ.: 0.1184099 α in ANC's #5, #4, #12, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -210.3522088 -0.210352E+03 0.262E-02 0.32 0.0 T 2 -210.3522065 0.237008E-05 0.313E-02 0.32 1.0 T 3 -210.3522108 -0.435005E-05 0.151E-02 0.32 1.0 T 4 -210.3522101 0.729051E-06 0.693E-03 0.32 1.3 T 5 -210.3522112 -0.117020E-05 0.333E-03 0.32 2.7 T 6 -210.3522113 -0.907567E-07 0.462E-04 0.32 19.6 T 7 -210.3522113 -0.135012E-08 0.430E-04 0.32 21.0 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.5567430 Eh change -0.4376121E-04 Eh gradient norm : 0.0022798 Eh/α predicted -0.3511255E-04 ( -19.76%) displ. norm : 0.1971048 α lambda -0.3013108E-04 maximum displ.: 0.1271650 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -210.3522090 -0.210352E+03 0.213E-02 0.32 0.0 T 2 -210.3522085 0.550259E-06 0.186E-02 0.32 1.0 T 3 -210.3522089 -0.404635E-06 0.168E-02 0.32 1.0 T 4 -210.3522093 -0.410261E-06 0.566E-03 0.32 1.6 T 5 -210.3522099 -0.558499E-06 0.131E-03 0.32 6.9 T 6 -210.3522099 -0.465621E-07 0.576E-04 0.32 15.7 T 7 -210.3522099 -0.200228E-08 0.333E-04 0.32 27.2 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.5567665 Eh change -0.2348379E-04 Eh gradient norm : 0.0023198 Eh/α predicted -0.1565216E-04 ( -33.35%) displ. norm : 0.2454737 α lambda -0.4841402E-04 maximum displ.: 0.1618375 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -210.3531728 -0.210353E+03 0.293E-02 0.31 0.0 T 2 -210.3531712 0.164019E-05 0.263E-02 0.32 1.0 T 3 -210.3531726 -0.146911E-05 0.224E-02 0.31 1.0 T 4 -210.3531732 -0.541138E-06 0.941E-03 0.31 1.0 T 5 -210.3531745 -0.128615E-05 0.171E-03 0.32 5.3 T 6 -210.3531745 -0.851328E-07 0.871E-04 0.32 10.4 T 7 -210.3531745 -0.588733E-08 0.437E-04 0.32 20.7 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.5568021 Eh change -0.3560770E-04 Eh gradient norm : 0.0015939 Eh/α predicted -0.2566685E-04 ( -27.92%) displ. norm : 0.5236701 α lambda -0.5485127E-04 maximum displ.: 0.3499965 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -210.3515711 -0.210352E+03 0.590E-02 0.31 0.0 T 2 -210.3515696 0.145845E-05 0.416E-02 0.32 1.0 T 3 -210.3515590 0.105729E-04 0.514E-02 0.30 1.0 T 4 -210.3515734 -0.143148E-04 0.199E-02 0.31 1.0 T 5 -210.3515762 -0.287229E-05 0.233E-03 0.31 3.9 T 6 -210.3515763 -0.104657E-06 0.177E-03 0.31 5.1 T 7 -210.3515764 -0.196509E-07 0.762E-04 0.31 11.9 T 8 -210.3515764 -0.534723E-08 0.465E-04 0.31 19.5 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.080 sec * total energy : -207.5568446 Eh change -0.4248592E-04 Eh gradient norm : 0.0045063 Eh/α predicted -0.3076926E-04 ( -27.58%) displ. norm : 0.1316960 α lambda -0.5173336E-04 maximum displ.: 0.0731669 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -210.3532623 -0.210353E+03 0.209E-02 0.31 0.0 T 2 -210.3532620 0.324193E-06 0.156E-02 0.31 1.0 T 3 -210.3532604 0.151913E-05 0.198E-02 0.31 1.0 T 4 -210.3532626 -0.212720E-05 0.546E-03 0.31 1.7 T 5 -210.3532632 -0.624386E-06 0.107E-03 0.31 8.5 T 6 -210.3532632 -0.195316E-07 0.598E-04 0.31 15.1 T 7 -210.3532632 -0.368294E-08 0.383E-04 0.31 23.6 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.080 sec * total energy : -207.5568787 Eh change -0.3404579E-04 Eh gradient norm : 0.0036201 Eh/α predicted -0.2631879E-04 ( -22.70%) displ. norm : 0.2484117 α lambda -0.5904581E-04 maximum displ.: 0.1638129 α in ANC's #5, #4, #6, ... * RMSD in coord.: 0.4931874 α energy gain -0.1767224E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9982804257643856E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010021 0.010073 0.010118 0.010178 0.010267 0.010368 0.010387 0.010427 0.010551 0.010643 0.010791 Highest eigenvalues 2.189746 2.193576 2.214647 2.339334 2.346766 2.347616 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -210.3529704 -0.210353E+03 0.298E-02 0.31 0.0 T 2 -210.3529707 -0.286137E-06 0.184E-02 0.31 1.0 T 3 -210.3529653 0.536428E-05 0.253E-02 0.31 1.0 T 4 -210.3529709 -0.555246E-05 0.631E-03 0.31 1.4 T 5 -210.3529713 -0.415099E-06 0.951E-04 0.31 9.5 T 6 -210.3529713 -0.198684E-07 0.441E-04 0.31 20.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.5569171 Eh change -0.3844165E-04 Eh gradient norm : 0.0033254 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0285745 α lambda -0.2555863E-04 maximum displ.: 0.0088790 α in ANC's #10, #37, #15, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -210.3535390 -0.210354E+03 0.596E-03 0.31 0.0 T 2 -210.3535389 0.461552E-07 0.615E-03 0.31 1.5 T 3 -210.3535391 -0.162158E-06 0.318E-03 0.31 2.8 T 4 -210.3535391 0.691088E-08 0.248E-03 0.31 3.7 T 5 -210.3535391 -0.347361E-07 0.290E-04 0.31 31.2 T 6 -210.3535391 -0.222730E-08 0.207E-04 0.31 43.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -207.5569373 Eh change -0.2024121E-04 Eh gradient norm : 0.0014729 Eh/α predicted -0.1335315E-04 ( -34.03%) displ. norm : 0.0988226 α lambda -0.2639294E-04 maximum displ.: 0.0340497 α in ANC's #10, #15, #37, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -210.3541999 -0.210354E+03 0.171E-02 0.32 0.0 T 2 -210.3541989 0.934199E-06 0.195E-02 0.31 1.0 T 3 -210.3542007 -0.170805E-05 0.851E-03 0.32 1.1 T 4 -210.3542005 0.167764E-06 0.699E-03 0.32 1.3 T 5 -210.3542009 -0.362181E-06 0.125E-03 0.32 7.2 T 6 -210.3542009 -0.212375E-07 0.679E-04 0.32 13.3 T 7 -210.3542009 -0.176456E-08 0.240E-04 0.32 37.8 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.080 sec * total energy : -207.5569596 Eh change -0.2228063E-04 Eh gradient norm : 0.0025895 Eh/α predicted -0.1466236E-04 ( -34.19%) displ. norm : 0.0424189 α lambda -0.1266553E-04 maximum displ.: 0.0159148 α in ANC's #10, #15, #9, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -210.3539781 -0.210354E+03 0.695E-03 0.32 0.0 T 2 -210.3539780 0.990352E-07 0.801E-03 0.32 1.1 T 3 -210.3539782 -0.190070E-06 0.353E-03 0.32 2.6 T 4 -210.3539782 0.109557E-07 0.258E-03 0.32 3.5 T 5 -210.3539783 -0.323695E-07 0.334E-04 0.32 27.1 T 6 -210.3539783 -0.173654E-08 0.224E-04 0.32 40.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.080 sec * total energy : -207.5569714 Eh change -0.1175454E-04 Eh gradient norm : 0.0021762 Eh/α predicted -0.6577530E-05 ( -44.04%) displ. norm : 0.2131322 α lambda -0.5698836E-04 maximum displ.: 0.0793625 α in ANC's #10, #15, #9, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -210.3526735 -0.210353E+03 0.322E-02 0.31 0.0 T 2 -210.3526720 0.144696E-05 0.336E-02 0.31 1.0 T 3 -210.3526751 -0.306432E-05 0.181E-02 0.32 1.0 T 4 -210.3526750 0.947754E-07 0.100E-02 0.31 1.0 T 5 -210.3526757 -0.718576E-06 0.136E-03 0.31 6.7 T 6 -210.3526757 -0.338724E-07 0.642E-04 0.32 14.1 T 7 -210.3526757 -0.376181E-08 0.506E-04 0.32 17.9 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.080 sec * total energy : -207.5570069 Eh change -0.3547460E-04 Eh gradient norm : 0.0019684 Eh/α predicted -0.2990341E-04 ( -15.70%) displ. norm : 0.1873988 α lambda -0.1972207E-04 maximum displ.: 0.0721569 α in ANC's #10, #9, #8, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -210.3521740 -0.210352E+03 0.280E-02 0.31 0.0 T 2 -210.3521733 0.791163E-06 0.270E-02 0.32 1.0 T 3 -210.3521749 -0.159434E-05 0.162E-02 0.32 1.0 T 4 -210.3521748 0.630812E-07 0.969E-03 0.31 1.0 T 5 -210.3521754 -0.568878E-06 0.133E-03 0.31 6.8 T 6 -210.3521754 -0.208713E-07 0.774E-04 0.31 11.7 T 7 -210.3521754 -0.346770E-08 0.349E-04 0.31 25.9 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.5570258 Eh change -0.1898371E-04 Eh gradient norm : 0.0023878 Eh/α predicted -0.1003220E-04 ( -47.15%) displ. norm : 0.1287823 α lambda -0.2447087E-04 maximum displ.: 0.0507487 α in ANC's #10, #9, #7, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -210.3524754 -0.210352E+03 0.184E-02 0.31 0.0 T 2 -210.3524749 0.509423E-06 0.184E-02 0.32 1.0 T 3 -210.3524760 -0.105639E-05 0.111E-02 0.31 1.0 T 4 -210.3524757 0.254444E-06 0.520E-03 0.31 1.7 T 5 -210.3524762 -0.522782E-06 0.109E-03 0.31 8.3 T 6 -210.3524762 -0.198347E-07 0.553E-04 0.31 16.4 T 7 -210.3524762 -0.222948E-08 0.242E-04 0.31 37.5 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.5570457 Eh change -0.1983495E-04 Eh gradient norm : 0.0017788 Eh/α predicted -0.1243958E-04 ( -37.28%) displ. norm : 0.3551049 α lambda -0.4344653E-04 maximum displ.: 0.1372472 α in ANC's #10, #9, #4, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -210.3530278 -0.210353E+03 0.482E-02 0.31 0.0 T 2 -210.3530242 0.361245E-05 0.394E-02 0.32 1.0 T 3 -210.3530277 -0.348850E-05 0.324E-02 0.31 1.0 T 4 -210.3530304 -0.271070E-05 0.160E-02 0.31 1.0 T 5 -210.3530334 -0.300057E-05 0.244E-03 0.31 3.7 T 6 -210.3530335 -0.792181E-07 0.117E-03 0.31 7.7 T 7 -210.3530335 -0.131531E-07 0.613E-04 0.31 14.8 T 8 -210.3530335 -0.225916E-08 0.447E-04 0.31 20.2 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5570819 Eh change -0.3622693E-04 Eh gradient norm : 0.0026437 Eh/α predicted -0.2294295E-04 ( -36.67%) displ. norm : 0.1247638 α lambda -0.1910563E-04 maximum displ.: 0.0446237 α in ANC's #10, #5, #4, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -210.3528036 -0.210353E+03 0.159E-02 0.31 0.0 T 2 -210.3528033 0.345885E-06 0.116E-02 0.32 1.0 T 3 -210.3528029 0.330438E-06 0.110E-02 0.31 1.0 T 4 -210.3528038 -0.905283E-06 0.668E-03 0.31 1.4 T 5 -210.3528041 -0.294982E-06 0.688E-04 0.32 13.2 T 6 -210.3528041 -0.765067E-08 0.341E-04 0.32 26.5 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.080 sec * total energy : -207.5570994 Eh change -0.1745373E-04 Eh gradient norm : 0.0023957 Eh/α predicted -0.9702775E-05 ( -44.41%) displ. norm : 0.4199437 α lambda -0.7803278E-04 maximum displ.: 0.1417799 α in ANC's #5, #4, #10, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -210.3521495 -0.210352E+03 0.516E-02 0.31 0.0 T 2 -210.3521425 0.692837E-05 0.394E-02 0.33 1.0 T 3 -210.3521392 0.336504E-05 0.425E-02 0.31 1.0 T 4 -210.3521515 -0.123726E-04 0.207E-02 0.32 1.0 T 5 -210.3521562 -0.469664E-05 0.402E-03 0.32 2.3 T 6 -210.3521564 -0.177804E-06 0.106E-03 0.32 8.5 T 7 -210.3521564 0.241340E-08 0.809E-04 0.32 11.2 T 8 -210.3521564 -0.107749E-07 0.488E-04 0.32 18.6 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.5571550 Eh change -0.5565064E-04 Eh gradient norm : 0.0020310 Eh/α predicted -0.4589762E-04 ( -17.53%) displ. norm : 0.3565699 α lambda -0.4610965E-04 maximum displ.: 0.1278118 α in ANC's #5, #4, #10, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -210.3505158 -0.210351E+03 0.428E-02 0.32 0.0 T 2 -210.3505123 0.348712E-05 0.309E-02 0.33 1.0 T 3 -210.3505051 0.721637E-05 0.362E-02 0.31 1.0 T 4 -210.3505173 -0.121824E-04 0.171E-02 0.32 1.0 T 5 -210.3505200 -0.268078E-05 0.305E-03 0.32 3.0 T 6 -210.3505201 -0.129051E-06 0.891E-04 0.32 10.2 T 7 -210.3505201 0.154697E-08 0.668E-04 0.32 13.5 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.5571918 Eh change -0.3684224E-04 Eh gradient norm : 0.0034001 Eh/α predicted -0.2598951E-04 ( -29.46%) displ. norm : 0.4349270 α lambda -0.1007516E-03 maximum displ.: 0.1713922 α in ANC's #5, #4, #11, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -210.3515817 -0.210352E+03 0.512E-02 0.32 0.0 T 2 -210.3515738 0.790019E-05 0.462E-02 0.33 1.0 T 3 -210.3515827 -0.892741E-05 0.392E-02 0.32 1.0 T 4 -210.3515827 -0.349927E-07 0.170E-02 0.32 1.0 T 5 -210.3515896 -0.690029E-05 0.538E-03 0.33 1.7 T 6 -210.3515899 -0.253506E-06 0.112E-03 0.33 8.1 T 7 -210.3515899 0.110646E-08 0.925E-04 0.33 9.8 T 8 -210.3515899 -0.203718E-07 0.441E-04 0.33 20.5 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5572605 Eh change -0.6868776E-04 Eh gradient norm : 0.0053213 Eh/α predicted -0.5990672E-04 ( -12.78%) displ. norm : 0.5795566 α lambda -0.1475096E-03 maximum displ.: 0.2312066 α in ANC's #5, #4, #26, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -210.3476624 -0.210348E+03 0.661E-02 0.33 0.0 T 2 -210.3476573 0.507776E-05 0.460E-02 0.34 1.0 T 3 -210.3476282 0.291848E-04 0.621E-02 0.32 1.0 T 4 -210.3476643 -0.361895E-04 0.208E-02 0.33 1.0 T 5 -210.3476714 -0.707211E-05 0.476E-03 0.33 1.9 T 6 -210.3476718 -0.367093E-06 0.138E-03 0.33 6.5 T 7 -210.3476718 0.470322E-08 0.110E-03 0.33 8.3 T 8 -210.3476718 -0.150514E-07 0.617E-04 0.33 14.7 T 9 -210.3476718 -0.259473E-08 0.246E-04 0.33 36.7 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -207.5573891 Eh change -0.1285800E-03 Eh gradient norm : 0.0085390 Eh/α predicted -0.9852838E-04 ( -23.37%) displ. norm : 0.5255392 α lambda -0.3869555E-03 maximum displ.: 0.2235321 α in ANC's #5, #4, #11, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -210.3475333 -0.210348E+03 0.575E-02 0.33 0.0 T 2 -210.3475334 -0.937771E-07 0.419E-02 0.33 1.0 T 3 -210.3475252 0.818302E-05 0.514E-02 0.33 1.0 T 4 -210.3475373 -0.121328E-04 0.776E-03 0.33 1.2 T 5 -210.3475395 -0.212466E-05 0.329E-03 0.33 2.8 T 6 -210.3475395 -0.614445E-07 0.160E-03 0.33 5.6 T 7 -210.3475395 -0.143260E-07 0.776E-04 0.33 11.7 T 8 -210.3475395 -0.498795E-08 0.492E-04 0.33 18.4 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.080 sec * total energy : -207.5576968 Eh change -0.3077023E-03 Eh gradient norm : 0.0112979 Eh/α predicted -0.2469160E-03 ( -19.75%) displ. norm : 0.4826765 α lambda -0.5697961E-03 maximum displ.: 0.1946598 α in ANC's #11, #5, #12, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -210.3525947 -0.210353E+03 0.551E-02 0.33 0.0 T 2 -210.3525906 0.415803E-05 0.431E-02 0.32 1.0 T 3 -210.3525908 -0.229530E-06 0.428E-02 0.33 1.0 T 4 -210.3525994 -0.859052E-05 0.164E-02 0.33 1.0 T 5 -210.3526042 -0.477747E-05 0.309E-03 0.33 2.9 T 6 -210.3526043 -0.132413E-06 0.215E-03 0.33 4.2 T 7 -210.3526043 -0.241434E-07 0.966E-04 0.33 9.4 T 8 -210.3526043 -0.134987E-07 0.624E-04 0.33 14.5 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.5581156 Eh change -0.4188254E-03 Eh gradient norm : 0.0115159 Eh/α predicted -0.3512752E-03 ( -16.13%) displ. norm : 0.7828079 α lambda -0.6969144E-03 maximum displ.: 0.3270973 α in ANC's #5, #11, #4, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -210.3463107 -0.210346E+03 0.834E-02 0.33 0.0 T 2 -210.3463140 -0.324414E-05 0.615E-02 0.32 1.0 T 3 -210.3463067 0.732715E-05 0.694E-02 0.33 1.0 T 4 -210.3463198 -0.131264E-04 0.670E-03 0.32 1.4 T 5 -210.3463210 -0.123349E-05 0.602E-03 0.32 1.5 T 6 -210.3463213 -0.250578E-06 0.184E-03 0.32 4.9 T 7 -210.3463213 -0.286570E-07 0.112E-03 0.32 8.1 T 8 -210.3463213 -0.202088E-07 0.594E-04 0.32 15.2 T 9 -210.3463213 -0.315958E-08 0.242E-04 0.32 37.4 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.080 sec * total energy : -207.5586019 Eh change -0.4862118E-03 Eh gradient norm : 0.0183925 Eh/α predicted -0.5619897E-03 ( 15.59%) displ. norm : 0.4811874 α lambda -0.1669110E-02 maximum displ.: 0.1355207 α in ANC's #38, #10, #11, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -210.3540281 -0.210354E+03 0.980E-02 0.32 0.0 T 2 -210.3539282 0.999037E-04 0.157E-01 0.29 1.0 T 3 -210.3541248 -0.196654E-03 0.425E-02 0.31 1.0 T 4 -210.3540968 0.280557E-04 0.323E-02 0.32 1.0 T 5 -210.3541281 -0.312956E-04 0.164E-02 0.31 1.0 T 6 -210.3541303 -0.228030E-05 0.322E-03 0.31 2.8 T 7 -210.3541305 -0.173627E-06 0.281E-03 0.31 3.2 T 8 -210.3541306 -0.947467E-07 0.807E-04 0.31 11.2 T 9 -210.3541306 0.270802E-09 0.632E-04 0.31 14.3 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.080 sec * total energy : -207.5589904 Eh change -0.3884974E-03 Eh gradient norm : 0.0237827 Eh/α predicted -0.1027790E-02 ( 164.56%) displ. norm : 0.3920993 α lambda -0.1148333E-02 maximum displ.: 0.1611919 α in ANC's #11, #5, #4, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -210.3499716 -0.210350E+03 0.510E-02 0.32 0.0 T 2 -210.3499685 0.311997E-05 0.579E-02 0.32 1.0 T 3 -210.3499843 -0.158121E-04 0.300E-02 0.32 1.0 T 4 -210.3499811 0.320345E-05 0.151E-02 0.32 1.0 T 5 -210.3499861 -0.501535E-05 0.728E-03 0.32 1.2 T 6 -210.3499865 -0.396045E-06 0.157E-03 0.32 5.7 T 7 -210.3499866 -0.374474E-07 0.130E-03 0.32 7.0 T 8 -210.3499866 -0.645895E-08 0.460E-04 0.32 19.7 T 9 -210.3499866 -0.398367E-08 0.318E-04 0.32 28.5 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.080 sec * total energy : -207.5598331 Eh change -0.8427283E-03 Eh gradient norm : 0.0152897 Eh/α predicted -0.6624487E-03 ( -21.39%) displ. norm : 0.3729531 α lambda -0.1192267E-02 maximum displ.: 0.1436795 α in ANC's #11, #5, #4, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -210.3494239 -0.210349E+03 0.673E-02 0.33 0.0 T 2 -210.3494072 0.167189E-04 0.103E-01 0.34 1.0 T 3 -210.3494507 -0.434846E-04 0.276E-02 0.33 1.0 T 4 -210.3494471 0.361957E-05 0.173E-02 0.33 1.0 T 5 -210.3494513 -0.422931E-05 0.110E-02 0.33 1.0 T 6 -210.3494522 -0.897188E-06 0.191E-03 0.33 4.7 T 7 -210.3494522 -0.277871E-07 0.126E-03 0.33 7.2 T 8 -210.3494522 -0.991250E-08 0.593E-04 0.33 15.3 T 9 -210.3494523 -0.202556E-08 0.313E-04 0.33 28.9 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.080 sec * total energy : -207.5604621 Eh change -0.6290023E-03 Eh gradient norm : 0.0107249 Eh/α predicted -0.6790557E-03 ( 7.96%) displ. norm : 0.6472572 α lambda -0.1075542E-02 maximum displ.: 0.2546658 α in ANC's #11, #5, #4, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -210.3466334 -0.210347E+03 0.678E-02 0.34 0.0 T 2 -210.3466326 0.771314E-06 0.569E-02 0.33 1.0 T 3 -210.3466321 0.470983E-06 0.537E-02 0.34 1.0 T 4 -210.3466446 -0.124614E-04 0.989E-03 0.33 1.0 T 5 -210.3466460 -0.146629E-05 0.506E-03 0.33 1.8 T 6 -210.3466462 -0.169858E-06 0.162E-03 0.33 5.6 T 7 -210.3466462 -0.177722E-07 0.126E-03 0.33 7.2 T 8 -210.3466462 -0.660367E-08 0.393E-04 0.33 23.1 T 9 -210.3466462 -0.537383E-08 0.184E-04 0.33 49.2 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.080 sec * total energy : -207.5611941 Eh change -0.7320252E-03 Eh gradient norm : 0.0177000 Eh/α predicted -0.7630693E-03 ( 4.24%) displ. norm : 0.3743584 α lambda -0.1205756E-02 maximum displ.: 0.1164838 α in ANC's #41, #8, #11, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -210.3612480 -0.210361E+03 0.700E-02 0.33 0.0 T 2 -210.3612242 0.237554E-04 0.827E-02 0.33 1.0 T 3 -210.3612655 -0.412293E-04 0.400E-02 0.33 1.0 T 4 -210.3612663 -0.814836E-06 0.189E-02 0.33 1.0 T 5 -210.3612710 -0.473924E-05 0.654E-03 0.33 1.4 T 6 -210.3612714 -0.369108E-06 0.198E-03 0.33 4.6 T 7 -210.3612714 -0.257891E-07 0.146E-03 0.33 6.2 T 8 -210.3612715 -0.266802E-07 0.631E-04 0.33 14.3 T 9 -210.3612715 -0.437061E-08 0.421E-04 0.33 21.5 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.080 sec * total energy : -207.5614846 Eh change -0.2904523E-03 Eh gradient norm : 0.0244282 Eh/α predicted -0.6873684E-03 ( 136.65%) displ. norm : 0.4638766 α lambda -0.1892337E-02 maximum displ.: 0.1680000 α in ANC's #5, #37, #11, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -210.3581577 -0.210358E+03 0.594E-02 0.33 0.0 T 2 -210.3581627 -0.498242E-05 0.449E-02 0.33 1.0 T 3 -210.3581588 0.380865E-05 0.512E-02 0.34 1.0 T 4 -210.3581671 -0.821303E-05 0.144E-02 0.33 1.0 T 5 -210.3581703 -0.326720E-05 0.457E-03 0.33 2.0 T 6 -210.3581705 -0.163341E-06 0.216E-03 0.33 4.2 T 7 -210.3581705 -0.462731E-07 0.110E-03 0.33 8.2 T 8 -210.3581705 -0.248124E-08 0.439E-04 0.33 20.6 T 9 -210.3581705 -0.547320E-08 0.326E-04 0.33 27.7 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.081 sec * total energy : -207.5626430 Eh change -0.1158490E-02 Eh gradient norm : 0.0151309 Eh/α predicted -0.1149768E-02 ( -0.75%) displ. norm : 0.4194649 α lambda -0.8214663E-03 maximum displ.: 0.1539018 α in ANC's #5, #11, #4, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -210.3543084 -0.210354E+03 0.476E-02 0.34 0.0 T 2 -210.3543084 0.193683E-07 0.369E-02 0.33 1.0 T 3 -210.3543070 0.144234E-05 0.374E-02 0.34 1.0 T 4 -210.3543120 -0.502036E-05 0.119E-02 0.34 1.0 T 5 -210.3543138 -0.186077E-05 0.312E-03 0.34 2.9 T 6 -210.3543139 -0.114384E-06 0.123E-03 0.34 7.4 T 7 -210.3543140 -0.214222E-07 0.681E-04 0.34 13.3 T 8 -210.3543140 -0.461199E-08 0.313E-04 0.34 29.0 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5632798 Eh change -0.6367680E-03 Eh gradient norm : 0.0111761 Eh/α predicted -0.4830060E-03 ( -24.15%) displ. norm : 0.3783960 α lambda -0.9764046E-03 maximum displ.: 0.0985653 α in ANC's #5, #25, #11, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -210.3591084 -0.210359E+03 0.632E-02 0.34 0.0 T 2 -210.3591117 -0.329498E-05 0.497E-02 0.34 1.0 T 3 -210.3591146 -0.290330E-05 0.444E-02 0.34 1.0 T 4 -210.3591170 -0.233826E-05 0.146E-02 0.34 1.0 T 5 -210.3591211 -0.416535E-05 0.473E-03 0.34 1.9 T 6 -210.3591214 -0.241900E-06 0.177E-03 0.34 5.1 T 7 -210.3591214 -0.284388E-07 0.122E-03 0.34 7.4 T 8 -210.3591214 -0.308836E-07 0.475E-04 0.34 19.1 T 9 -210.3591214 -0.611996E-08 0.213E-04 0.34 42.5 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.080 sec * total energy : -207.5638171 Eh change -0.5373049E-03 Eh gradient norm : 0.0093289 Eh/α predicted -0.5581074E-03 ( 3.87%) displ. norm : 0.7160008 α lambda -0.1058227E-02 maximum displ.: 0.2380220 α in ANC's #5, #11, #50, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -210.3514491 -0.210351E+03 0.857E-02 0.35 0.0 T 2 -210.3514572 -0.800504E-05 0.648E-02 0.34 1.0 T 3 -210.3514464 0.107081E-04 0.738E-02 0.35 1.0 T 4 -210.3514681 -0.216890E-04 0.173E-02 0.35 1.0 T 5 -210.3514721 -0.399421E-05 0.751E-03 0.35 1.2 T 6 -210.3514726 -0.433194E-06 0.251E-03 0.34 3.6 T 7 -210.3514726 -0.370742E-07 0.136E-03 0.35 6.6 T 8 -210.3514726 -0.393257E-08 0.820E-04 0.35 11.0 T 9 -210.3514726 -0.819983E-08 0.320E-04 0.35 28.3 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.080 sec * total energy : -207.5640547 Eh change -0.2375651E-03 Eh gradient norm : 0.0173441 Eh/α predicted -0.8003695E-03 ( 236.91%) displ. norm : 0.1816335 α lambda -0.6415750E-03 maximum displ.: 0.0731198 α in ANC's #11, #12, #5, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -210.3590371 -0.210359E+03 0.275E-02 0.34 0.0 T 2 -210.3590404 -0.329949E-05 0.281E-02 0.35 1.0 T 3 -210.3590428 -0.232386E-05 0.161E-02 0.34 1.0 T 4 -210.3590429 -0.129765E-06 0.526E-03 0.34 1.7 T 5 -210.3590433 -0.467472E-06 0.317E-03 0.34 2.9 T 6 -210.3590434 -0.490651E-07 0.920E-04 0.34 9.8 T 7 -210.3590434 -0.757652E-08 0.722E-04 0.34 12.5 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.5644037 Eh change -0.3489995E-03 Eh gradient norm : 0.0055911 Eh/α predicted -0.3313758E-03 ( -5.05%) displ. norm : 0.1862670 α lambda -0.1753612E-03 maximum displ.: 0.0488646 α in ANC's #25, #15, #12, ... * RMSD in coord.: 0.6518706 α energy gain -0.7525025E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0037092406034301E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010043 0.010088 0.010144 0.010209 0.010253 0.010299 0.010421 0.010468 0.010507 0.010666 0.010773 Highest eigenvalues 2.191613 2.193238 2.216105 2.337456 2.348365 2.348832 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -210.3611224 -0.210361E+03 0.281E-02 0.35 0.0 T 2 -210.3611231 -0.664217E-06 0.206E-02 0.35 1.0 T 3 -210.3611230 0.927071E-07 0.207E-02 0.35 1.0 T 4 -210.3611239 -0.910624E-06 0.600E-03 0.35 1.5 T 5 -210.3611248 -0.926425E-06 0.204E-03 0.35 4.4 T 6 -210.3611249 -0.460534E-07 0.678E-04 0.35 13.3 T 7 -210.3611249 -0.102969E-08 0.542E-04 0.35 16.7 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.080 sec * total energy : -207.5645306 Eh change -0.1269612E-03 Eh gradient norm : 0.0036865 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0598550 α lambda -0.9370987E-04 maximum displ.: 0.0168572 α in ANC's #36, #31, #32, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -210.3611964 -0.210361E+03 0.126E-02 0.35 0.0 T 2 -210.3611959 0.554392E-06 0.153E-02 0.35 1.0 T 3 -210.3611970 -0.109070E-05 0.637E-03 0.35 1.4 T 4 -210.3611969 0.262176E-07 0.508E-03 0.35 1.8 T 5 -210.3611971 -0.147854E-06 0.755E-04 0.35 12.0 T 6 -210.3611971 -0.656752E-08 0.524E-04 0.35 17.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.080 sec * total energy : -207.5646073 Eh change -0.7669249E-04 Eh gradient norm : 0.0019203 Eh/α predicted -0.4702387E-04 ( -38.69%) displ. norm : 0.2498221 α lambda -0.1582132E-03 maximum displ.: 0.0740227 α in ANC's #36, #31, #32, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -210.3604931 -0.210360E+03 0.513E-02 0.35 0.0 T 2 -210.3604839 0.924587E-05 0.654E-02 0.34 1.0 T 3 -210.3605025 -0.186112E-04 0.240E-02 0.34 1.0 T 4 -210.3605020 0.475836E-06 0.202E-02 0.35 1.0 T 5 -210.3605039 -0.193563E-05 0.422E-03 0.34 2.1 T 6 -210.3605041 -0.179998E-06 0.220E-03 0.34 4.1 T 7 -210.3605041 -0.229237E-07 0.943E-04 0.34 9.6 T 8 -210.3605041 -0.534959E-08 0.605E-04 0.34 15.0 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5647076 Eh change -0.1002677E-03 Eh gradient norm : 0.0037529 Eh/α predicted -0.8130124E-04 ( -18.92%) displ. norm : 0.0448197 α lambda -0.4643591E-04 maximum displ.: 0.0131615 α in ANC's #31, #21, #37, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -210.3607834 -0.210361E+03 0.865E-03 0.34 0.0 T 2 -210.3607829 0.462348E-06 0.133E-02 0.34 1.0 T 3 -210.3607839 -0.925782E-06 0.384E-03 0.34 2.4 T 4 -210.3607837 0.145040E-06 0.344E-03 0.34 2.6 T 5 -210.3607839 -0.156122E-06 0.101E-03 0.34 9.0 T 6 -210.3607839 -0.217796E-07 0.398E-04 0.34 22.8 T 7 -210.3607839 -0.101537E-08 0.125E-04 0.34 72.7 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.080 sec * total energy : -207.5647462 Eh change -0.3857581E-04 Eh gradient norm : 0.0025474 Eh/α predicted -0.2326500E-04 ( -39.69%) displ. norm : 0.1747642 α lambda -0.1198453E-03 maximum displ.: 0.0529256 α in ANC's #31, #32, #1, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -210.3612650 -0.210361E+03 0.313E-02 0.34 0.0 T 2 -210.3612613 0.362778E-05 0.400E-02 0.35 1.0 T 3 -210.3612677 -0.639851E-05 0.152E-02 0.34 1.0 T 4 -210.3612675 0.192862E-06 0.129E-02 0.35 1.0 T 5 -210.3612682 -0.616406E-06 0.270E-03 0.34 3.4 T 6 -210.3612682 -0.681542E-07 0.121E-03 0.34 7.5 T 7 -210.3612682 -0.763458E-08 0.390E-04 0.34 23.2 T 8 -210.3612682 -0.104671E-08 0.174E-04 0.34 51.9 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.5648108 Eh change -0.6460083E-04 Eh gradient norm : 0.0020881 Eh/α predicted -0.6175322E-04 ( -4.41%) displ. norm : 0.0942733 α lambda -0.2704398E-04 maximum displ.: 0.0284054 α in ANC's #1, #31, #26, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -210.3609081 -0.210361E+03 0.146E-02 0.34 0.0 T 2 -210.3609077 0.426669E-06 0.145E-02 0.35 1.0 T 3 -210.3609085 -0.795927E-06 0.891E-03 0.34 1.0 T 4 -210.3609086 -0.604755E-07 0.652E-03 0.34 1.4 T 5 -210.3609088 -0.207880E-06 0.913E-04 0.34 9.9 T 6 -210.3609088 -0.138824E-07 0.459E-04 0.34 19.7 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.080 sec * total energy : -207.5648303 Eh change -0.1952825E-04 Eh gradient norm : 0.0015604 Eh/α predicted -0.1365189E-04 ( -30.09%) displ. norm : 0.1956137 α lambda -0.3047617E-04 maximum displ.: 0.0661477 α in ANC's #1, #26, #10, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -210.3605003 -0.210361E+03 0.283E-02 0.35 0.0 T 2 -210.3604994 0.897200E-06 0.249E-02 0.35 1.0 T 3 -210.3605007 -0.128710E-05 0.178E-02 0.35 1.0 T 4 -210.3605011 -0.424309E-06 0.133E-02 0.35 1.0 T 5 -210.3605019 -0.829009E-06 0.129E-03 0.35 7.0 T 6 -210.3605019 -0.260387E-07 0.816E-04 0.35 11.1 T 7 -210.3605019 -0.346941E-08 0.340E-04 0.35 26.7 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.5648550 Eh change -0.2473703E-04 Eh gradient norm : 0.0013369 Eh/α predicted -0.1549894E-04 ( -37.35%) displ. norm : 0.0597736 α lambda -0.1345946E-04 maximum displ.: 0.0236479 α in ANC's #1, #4, #26, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -210.3614055 -0.210361E+03 0.116E-02 0.35 0.0 T 2 -210.3614040 0.141313E-05 0.203E-02 0.34 1.0 T 3 -210.3614062 -0.217293E-05 0.417E-03 0.35 2.2 T 4 -210.3614061 0.126860E-06 0.407E-03 0.35 2.2 T 5 -210.3614062 -0.144104E-06 0.120E-03 0.35 7.5 T 6 -210.3614063 -0.222025E-07 0.517E-04 0.35 17.5 T 7 -210.3614063 -0.160429E-08 0.162E-04 0.35 55.8 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.080 sec * total energy : -207.5648701 Eh change -0.1503895E-04 Eh gradient norm : 0.0011049 Eh/α predicted -0.6763167E-05 ( -55.03%) displ. norm : 0.1315487 α lambda -0.2010747E-04 maximum displ.: 0.0542263 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -210.3618389 -0.210362E+03 0.175E-02 0.35 0.0 T 2 -210.3618373 0.162277E-05 0.229E-02 0.35 1.0 T 3 -210.3618398 -0.257433E-05 0.876E-03 0.35 1.0 T 4 -210.3618398 0.533457E-07 0.646E-03 0.35 1.4 T 5 -210.3618400 -0.213206E-06 0.146E-03 0.35 6.2 T 6 -210.3618400 -0.150469E-07 0.773E-04 0.35 11.7 T 7 -210.3618400 -0.307881E-08 0.257E-04 0.35 35.2 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.080 sec * total energy : -207.5648885 Eh change -0.1842906E-04 Eh gradient norm : 0.0010582 Eh/α predicted -0.1013310E-04 ( -45.02%) displ. norm : 0.1126163 α lambda -0.1130160E-04 maximum displ.: 0.0501734 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -210.3615532 -0.210362E+03 0.133E-02 0.35 0.0 T 2 -210.3615523 0.915471E-06 0.162E-02 0.35 1.0 T 3 -210.3615538 -0.144665E-05 0.727E-03 0.35 1.2 T 4 -210.3615536 0.187633E-06 0.495E-03 0.35 1.8 T 5 -210.3615539 -0.296422E-06 0.112E-03 0.35 8.1 T 6 -210.3615539 -0.205452E-07 0.455E-04 0.35 19.9 T 7 -210.3615539 -0.595776E-09 0.217E-04 0.35 41.8 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.5649000 Eh change -0.1147015E-04 Eh gradient norm : 0.0009354 Eh/α predicted -0.5684394E-05 ( -50.44%) displ. norm : 0.1094785 α lambda -0.1088213E-04 maximum displ.: 0.0522608 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -210.3615632 -0.210362E+03 0.110E-02 0.35 0.0 T 2 -210.3615631 0.610525E-07 0.798E-03 0.35 1.1 T 3 -210.3615630 0.137382E-06 0.785E-03 0.35 1.2 T 4 -210.3615633 -0.340849E-06 0.393E-03 0.35 2.3 T 5 -210.3615634 -0.778950E-07 0.606E-04 0.35 14.9 T 6 -210.3615634 -0.422409E-08 0.292E-04 0.35 31.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.5649132 Eh change -0.1325787E-04 Eh gradient norm : 0.0007270 Eh/α predicted -0.5470472E-05 ( -58.74%) displ. norm : 0.1683457 α lambda -0.1620161E-04 maximum displ.: 0.0834242 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -210.3612556 -0.210361E+03 0.165E-02 0.35 0.0 T 2 -210.3612552 0.336906E-06 0.143E-02 0.35 1.0 T 3 -210.3612556 -0.356109E-06 0.108E-02 0.35 1.0 T 4 -210.3612557 -0.129644E-06 0.482E-03 0.35 1.9 T 5 -210.3612560 -0.290686E-06 0.568E-04 0.35 15.9 T 6 -210.3612560 -0.579359E-08 0.326E-04 0.35 27.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.080 sec * total energy : -207.5649314 Eh change -0.1814623E-04 Eh gradient norm : 0.0008150 Eh/α predicted -0.8205249E-05 ( -54.78%) displ. norm : 0.1715091 α lambda -0.1250011E-04 maximum displ.: 0.0885731 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -210.3612094 -0.210361E+03 0.162E-02 0.35 0.0 T 2 -210.3612089 0.570976E-06 0.152E-02 0.35 1.0 T 3 -210.3612094 -0.503350E-06 0.108E-02 0.35 1.0 T 4 -210.3612097 -0.322948E-06 0.406E-03 0.35 2.2 T 5 -210.3612098 -0.126162E-06 0.628E-04 0.35 14.4 T 6 -210.3612098 -0.488478E-08 0.338E-04 0.35 26.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -207.5649453 Eh change -0.1385874E-04 Eh gradient norm : 0.0009456 Eh/α predicted -0.6334712E-05 ( -54.29%) displ. norm : 0.1554226 α lambda -0.1036184E-04 maximum displ.: 0.0827126 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -210.3612885 -0.210361E+03 0.143E-02 0.35 0.0 T 2 -210.3612879 0.608803E-06 0.141E-02 0.35 1.0 T 3 -210.3612885 -0.602473E-06 0.925E-03 0.35 1.0 T 4 -210.3612888 -0.259004E-06 0.336E-03 0.35 2.7 T 5 -210.3612888 -0.674880E-07 0.520E-04 0.35 17.4 T 6 -210.3612888 -0.272527E-08 0.337E-04 0.35 26.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.080 sec * total energy : -207.5649575 Eh change -0.1220124E-04 Eh gradient norm : 0.0007746 Eh/α predicted -0.5238977E-05 ( -57.06%) displ. norm : 0.1774649 α lambda -0.1212817E-04 maximum displ.: 0.0964452 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -210.3614354 -0.210361E+03 0.166E-02 0.35 0.0 T 2 -210.3614346 0.842055E-06 0.157E-02 0.35 1.0 T 3 -210.3614353 -0.766044E-06 0.114E-02 0.35 1.0 T 4 -210.3614357 -0.361476E-06 0.395E-03 0.35 2.3 T 5 -210.3614359 -0.201583E-06 0.698E-04 0.35 13.0 T 6 -210.3614359 -0.430899E-08 0.373E-04 0.35 24.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -207.5649714 Eh change -0.1395731E-04 Eh gradient norm : 0.0005907 Eh/α predicted -0.6151182E-05 ( -55.93%) displ. norm : 0.1788449 α lambda -0.1065279E-04 maximum displ.: 0.0981010 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -210.3615206 -0.210362E+03 0.165E-02 0.35 0.0 T 2 -210.3615201 0.441821E-06 0.133E-02 0.35 1.0 T 3 -210.3615201 0.324976E-07 0.126E-02 0.35 1.0 T 4 -210.3615208 -0.650391E-06 0.439E-03 0.35 2.1 T 5 -210.3615210 -0.227608E-06 0.635E-04 0.35 14.3 T 6 -210.3615210 -0.442560E-08 0.392E-04 0.35 23.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.5649834 Eh change -0.1201113E-04 Eh gradient norm : 0.0006148 Eh/α predicted -0.5404804E-05 ( -55.00%) displ. norm : 0.1478152 α lambda -0.8423600E-05 maximum displ.: 0.0816221 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -210.3617526 -0.210362E+03 0.139E-02 0.35 0.0 T 2 -210.3617524 0.124634E-06 0.957E-03 0.35 1.0 T 3 -210.3617514 0.104845E-05 0.131E-02 0.35 1.0 T 4 -210.3617526 -0.123792E-05 0.247E-03 0.35 3.7 T 5 -210.3617528 -0.169550E-06 0.493E-04 0.35 18.3 T 6 -210.3617528 -0.370568E-08 0.311E-04 0.35 29.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.5649929 Eh change -0.9527734E-05 Eh gradient norm : 0.0008342 Eh/α predicted -0.4256159E-05 ( -55.33%) displ. norm : 0.1425612 α lambda -0.8062310E-05 maximum displ.: 0.0789713 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -210.3617158 -0.210362E+03 0.127E-02 0.35 0.0 T 2 -210.3617159 -0.180781E-07 0.783E-03 0.35 1.2 T 3 -210.3617144 0.145558E-05 0.109E-02 0.35 1.0 T 4 -210.3617159 -0.151148E-05 0.198E-03 0.35 4.6 T 5 -210.3617160 -0.903028E-07 0.454E-04 0.35 19.9 T 6 -210.3617160 -0.192608E-08 0.232E-04 0.35 39.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -207.5650023 Eh change -0.9347981E-05 Eh gradient norm : 0.0006461 Eh/α predicted -0.4070965E-05 ( -56.45%) displ. norm : 0.1578317 α lambda -0.9449930E-05 maximum displ.: 0.0888608 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -210.3619162 -0.210362E+03 0.143E-02 0.35 0.0 T 2 -210.3619162 -0.606349E-09 0.950E-03 0.35 1.0 T 3 -210.3619153 0.851708E-06 0.129E-02 0.35 1.0 T 4 -210.3619163 -0.989692E-06 0.226E-03 0.35 4.0 T 5 -210.3619164 -0.695049E-07 0.515E-04 0.35 17.6 T 6 -210.3619164 -0.339216E-08 0.313E-04 0.35 28.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -207.5650130 Eh change -0.1073708E-04 Eh gradient norm : 0.0007136 Eh/α predicted -0.4780297E-05 ( -55.48%) displ. norm : 0.1710018 α lambda -0.9295771E-05 maximum displ.: 0.0963143 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -210.3617035 -0.210362E+03 0.148E-02 0.35 0.0 T 2 -210.3617035 0.213138E-07 0.107E-02 0.35 1.0 T 3 -210.3617033 0.256757E-06 0.110E-02 0.35 1.0 T 4 -210.3617037 -0.387108E-06 0.432E-03 0.35 2.1 T 5 -210.3617038 -0.125634E-06 0.476E-04 0.35 19.0 T 6 -210.3617038 -0.377989E-08 0.348E-04 0.35 26.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.080 sec * total energy : -207.5650236 Eh change -0.1057599E-04 Eh gradient norm : 0.0006163 Eh/α predicted -0.4713172E-05 ( -55.44%) displ. norm : 0.1971735 α lambda -0.1023650E-04 maximum displ.: 0.1109267 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -210.3618171 -0.210362E+03 0.168E-02 0.35 0.0 T 2 -210.3618171 -0.629979E-07 0.114E-02 0.35 1.0 T 3 -210.3618167 0.488080E-06 0.124E-02 0.35 1.0 T 4 -210.3618172 -0.546342E-06 0.484E-03 0.35 1.9 T 5 -210.3618174 -0.177974E-06 0.461E-04 0.35 19.7 T 6 -210.3618174 -0.450183E-08 0.337E-04 0.35 26.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.5650345 Eh change -0.1087753E-04 Eh gradient norm : 0.0009268 Eh/α predicted -0.5208392E-05 ( -52.12%) displ. norm : 0.1979220 α lambda -0.1027532E-04 maximum displ.: 0.1115616 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -210.3617230 -0.210362E+03 0.166E-02 0.35 0.0 T 2 -210.3617231 -0.762741E-07 0.110E-02 0.35 1.0 T 3 -210.3617226 0.495092E-06 0.126E-02 0.35 1.0 T 4 -210.3617232 -0.604034E-06 0.429E-03 0.35 2.1 T 5 -210.3617233 -0.104432E-06 0.405E-04 0.35 22.3 T 6 -210.3617233 -0.364082E-08 0.279E-04 0.35 32.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.080 sec * total energy : -207.5650456 Eh change -0.1115334E-04 Eh gradient norm : 0.0008507 Eh/α predicted -0.5231930E-05 ( -53.09%) displ. norm : 0.2089069 α lambda -0.1067859E-04 maximum displ.: 0.1174381 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -210.3616855 -0.210362E+03 0.184E-02 0.35 0.0 T 2 -210.3616855 -0.677292E-07 0.124E-02 0.35 1.0 T 3 -210.3616849 0.648955E-06 0.147E-02 0.35 1.0 T 4 -210.3616857 -0.850384E-06 0.453E-03 0.35 2.0 T 5 -210.3616859 -0.132620E-06 0.454E-04 0.35 19.9 T 6 -210.3616859 -0.427767E-08 0.274E-04 0.35 33.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.5650573 Eh change -0.1165379E-04 Eh gradient norm : 0.0005811 Eh/α predicted -0.5444345E-05 ( -53.28%) displ. norm : 0.1866776 α lambda -0.8860748E-05 maximum displ.: 0.1044913 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -210.3617906 -0.210362E+03 0.176E-02 0.35 0.0 T 2 -210.3617905 0.143447E-06 0.140E-02 0.35 1.0 T 3 -210.3617904 0.110274E-06 0.137E-02 0.35 1.0 T 4 -210.3617909 -0.524499E-06 0.269E-03 0.35 3.4 T 5 -210.3617910 -0.102428E-06 0.985E-04 0.35 9.2 T 6 -210.3617910 -0.874243E-08 0.353E-04 0.35 25.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -207.5650666 Eh change -0.9267294E-05 Eh gradient norm : 0.0004615 Eh/α predicted -0.4502744E-05 ( -51.41%) displ. norm : 0.1401183 α lambda -0.6061621E-05 maximum displ.: 0.0776710 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -210.3618898 -0.210362E+03 0.135E-02 0.35 0.0 T 2 -210.3618897 0.644671E-07 0.990E-03 0.35 1.0 T 3 -210.3618893 0.367100E-06 0.118E-02 0.35 1.0 T 4 -210.3618899 -0.557938E-06 0.163E-03 0.35 5.6 T 5 -210.3618900 -0.612040E-07 0.600E-04 0.35 15.1 T 6 -210.3618900 -0.305752E-08 0.260E-04 0.35 34.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.5650730 Eh change -0.6410332E-05 Eh gradient norm : 0.0005659 Eh/α predicted -0.3060368E-05 ( -52.26%) displ. norm : 0.1433555 α lambda -0.5661996E-05 maximum displ.: 0.0790855 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -210.3619021 -0.210362E+03 0.138E-02 0.35 0.0 T 2 -210.3619021 -0.431558E-08 0.907E-03 0.35 1.0 T 3 -210.3619013 0.843165E-06 0.131E-02 0.35 1.0 T 4 -210.3619022 -0.951629E-06 0.115E-03 0.35 7.9 T 5 -210.3619022 -0.314060E-07 0.448E-04 0.35 20.2 T 6 -210.3619022 -0.107786E-08 0.250E-04 0.35 36.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.080 sec * total energy : -207.5650791 Eh change -0.6157190E-05 Eh gradient norm : 0.0006571 Eh/α predicted -0.2859220E-05 ( -53.56%) displ. norm : 0.1531849 α lambda -0.6249518E-05 maximum displ.: 0.0837311 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -210.3619689 -0.210362E+03 0.149E-02 0.35 0.0 T 2 -210.3619689 -0.363489E-07 0.936E-03 0.35 1.0 T 3 -210.3619680 0.932815E-06 0.129E-02 0.35 1.0 T 4 -210.3619690 -0.999297E-06 0.173E-03 0.35 5.2 T 5 -210.3619690 -0.442588E-07 0.529E-04 0.35 17.1 T 6 -210.3619690 -0.178449E-08 0.276E-04 0.35 32.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.5650862 Eh change -0.7116963E-05 Eh gradient norm : 0.0005734 Eh/α predicted -0.3161602E-05 ( -55.58%) displ. norm : 0.1922497 α lambda -0.7477859E-05 maximum displ.: 0.1042460 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -210.3618466 -0.210362E+03 0.198E-02 0.35 0.0 T 2 -210.3618466 -0.886277E-08 0.135E-02 0.35 1.0 T 3 -210.3618459 0.778906E-06 0.173E-02 0.35 1.0 T 4 -210.3618468 -0.979390E-06 0.136E-03 0.35 6.7 T 5 -210.3618470 -0.107328E-06 0.558E-04 0.35 16.2 T 6 -210.3618470 -0.165292E-08 0.292E-04 0.35 31.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.5650939 Eh change -0.7655063E-05 Eh gradient norm : 0.0005662 Eh/α predicted -0.3804610E-05 ( -50.30%) displ. norm : 0.1043730 α lambda -0.4347379E-05 maximum displ.: 0.0538678 α in ANC's #3, #4, #1, ... * RMSD in coord.: 0.3029750 α energy gain -0.6902143E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0027401432953243E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010033 0.010081 0.010136 0.010193 0.010242 0.010291 0.010418 0.010461 0.010512 0.010672 0.010765 Highest eigenvalues 2.191690 2.194368 2.216494 2.339155 2.346782 2.347558 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -210.3620426 -0.210362E+03 0.118E-02 0.35 0.0 T 2 -210.3620426 0.175796E-07 0.860E-03 0.35 1.1 T 3 -210.3620424 0.172311E-06 0.975E-03 0.35 1.0 T 4 -210.3620427 -0.281949E-06 0.169E-03 0.35 5.4 T 5 -210.3620428 -0.697899E-07 0.431E-04 0.35 21.0 T 6 -210.3620428 -0.213592E-08 0.236E-04 0.35 38.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.080 sec * total energy : -207.5650985 Eh change -0.4557243E-05 Eh gradient norm : 0.0004674 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0148626 α lambda -0.1699312E-05 maximum displ.: 0.0049074 α in ANC's #31, #23, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 121 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0422175 Eh -26.4919 kcal/mol total RMSD : 2.3377427 a0 1.2371 Å total power (kW/mol): -0.9160488 (step) -3.0770 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 36.023 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.964 sec ( 2.675%) ANC generation ... 0 min, 0.091 sec ( 0.252%) coordinate transformation ... 0 min, 0.012 sec ( 0.033%) single point calculation ... 0 min, 31.395 sec ( 87.153%) optimization log ... 0 min, 3.255 sec ( 9.035%) hessian update ... 0 min, 0.016 sec ( 0.043%) rational function ... 0 min, 0.060 sec ( 0.166%) ================ final structure: ================ 122 xtb: 6.5.1 (b24c23e) N -3.13342689603331 3.97603424254354 5.76554815058151 Mo -3.14024728700292 2.72171772892217 4.31551515901553 N -3.53237954660417 1.17324105669732 5.49293165691706 C -2.40699971293154 0.46470617401246 6.07786159795501 C -1.32657942694415 1.48485167842908 6.42054189841488 N -1.18962413717864 2.53232855208192 5.38344114333565 C -0.84757344279424 3.81084527066632 6.04648596096241 C -2.11695801936597 4.37404843566823 6.69651842290848 C -0.12233032235049 2.18524073809174 4.42247180011717 C -0.62712918093374 1.09384297764459 3.47779629984609 N -2.01156816011315 1.44156844267555 3.30951444555886 H -2.05418840229429 5.46643950408590 6.78874261398355 H -2.30789585907978 3.96121081193122 7.69865031160549 H -0.52314244157477 4.51367748280289 5.27476887908264 H -0.03777382933525 3.66991203969690 6.76972663121877 H -0.51708275707761 0.08776663652940 3.90404238944569 H -0.08100229138002 1.12739570395825 2.52607970067139 H 0.78840203006714 1.87962764879531 4.94752766039440 H 0.09026609273952 3.07932387428638 3.83124257269131 H -2.70721067784641 -0.03109678015117 7.00805591174912 H -2.03939702129583 -0.30716746208930 5.38920476670919 H -1.61633357539637 1.96790688253984 7.35609493857707 H -0.36900572752643 0.97839775917856 6.57159872052575 C -10.79604474541480 -0.20295240290213 6.93382398452076 C -9.98204191107674 1.03813671847308 7.21933017520023 O -10.39864094664913 2.15820664980837 6.98946776133520 N -8.76623763249094 0.76848972706446 7.77139387504610 C -7.79794166564291 1.65704580781013 8.22617238797209 C -6.61296327734698 1.11741854904406 8.73187351490190 C -5.62662314980700 1.94089685348093 9.23234970772886 C -5.83282560982035 3.30795434898487 9.24271857057799 F -4.84155933525596 4.10606190804487 9.71183136513493 C -6.99072692067280 3.87931140203092 8.72848737806305 C -7.17150344316696 5.36236338612776 8.72091663166505 O -7.09293612388165 6.03982448000454 9.71764836903653 C -7.42821347137491 5.93663370673664 7.33792441836172 C -6.54706362052780 5.26036451836508 6.33106630403980 C -7.04741908807691 4.70651393789898 5.15256745755836 C -6.20802683784893 3.98992535894854 4.31843287087508 N -4.92827104075114 3.78789705340272 4.61120296413622 C -4.42164344640825 4.36925404640574 5.72910151423980 C -5.18890065552545 5.12443926224381 6.60414711740433 C -7.96913256603441 3.03844745729243 8.21241251658580 C 1.47718323957247 -2.92739367853226 5.78549824863884 C 0.37838468026036 -2.84350498201144 4.75670304898863 O -0.49076283789542 -1.99362986463357 4.77382247919814 N 0.48106662909019 -3.80195436851462 3.79044174379437 C -0.34646894077327 -4.00382967066456 2.68411324015244 C 0.15603434201532 -4.72860827175179 1.60172756257095 C -0.61933363033061 -4.94031004098815 0.47888206595250 C -1.89660881851123 -4.41285877629558 0.43492323071710 F -2.65167161168714 -4.61177970535343 -0.67300849147041 C -2.43421683627813 -3.70997502707465 1.50676451154177 C -3.82961062682477 -3.17839400427864 1.45788977448379 O -4.68969591929769 -3.54583618702125 2.21942073136972 C -4.05342943252369 -2.08073760621407 0.42806152821327 C -4.04181339947461 -0.79842395676097 1.21542146857350 C -5.23167848291170 -0.09580366207428 1.45103789201065 C -5.21348525058049 1.03032233775786 2.24893401386801 N -4.10035695441281 1.46976660892196 2.82177776934358 C -2.93343052201239 0.80796722434000 2.59078085771302 C -2.86804148477289 -0.33401912819512 1.77750207153878 C -1.65178986312616 -3.52204082405667 2.63915980580222 C -9.78639056868981 -6.20729372667220 13.19256073825506 C -9.13303933815105 -6.66703914428309 11.91166685252172 O -8.90532253114539 -7.82877958156575 11.65148836908437 N -8.82586174038386 -5.62042271237762 11.08061448462759 C -8.23214251901159 -5.64263313105353 9.82195606776743 C -7.83466784922758 -6.82151742327035 9.18720755218363 C -7.25596244784004 -6.76571724011079 7.93438246792083 C -7.05780658378516 -5.54895565890818 7.30816872626598 F -6.49743563807411 -5.56673137966801 6.07857236635513 C -7.44032890791082 -4.34807609993008 7.90983368362739 C -7.29453010376509 -2.99177940375459 7.32446282464197 O -7.88046021074198 -2.04934220502283 7.83047699219538 C -6.40662121631842 -2.83304542847240 6.11553385018853 C -6.16979644006061 -1.39266921215816 5.76299904867657 C -7.22673515474993 -0.58850045370741 5.33987163393385 C -6.95953515570800 0.73851545699278 5.05939787554953 N -5.75958375112447 1.27746662216593 5.13724438866211 C -4.72589605891822 0.51823592127030 5.51874474480995 C -4.90979148660397 -0.83488025138430 5.86332199587561 C -8.03244272472298 -4.42985920567929 9.17200137752633 H -10.18698259575423 -1.10125091834754 6.93136204877879 H -11.55993548591735 -0.29587847756614 7.70477677389257 H -11.30591818394576 -0.08863320780487 5.98019801840473 H -8.49741550814283 -0.20916001254278 7.84328450004239 H -6.47649177265347 0.04701067822511 8.72766378163455 H -4.70743079148626 1.53964672709424 9.62828629024162 H -7.24853551369825 7.01414931407687 7.37348482597907 H -8.48003420030398 5.77501748291557 7.09268426086145 H -8.08849714626964 4.82008987223582 4.89751752519108 H -6.57481858723993 3.55667749347025 3.39956116339366 H -4.74916932429666 5.55445724785462 7.49078896288923 H -8.88409441063080 3.44999326456780 7.82163358069347 H 2.42620271852502 -2.64381116365967 5.33350059315351 H 1.26184704304194 -2.24925145184439 6.60600775281903 H 1.56630373905895 -3.94054872183184 6.17022854479990 H 1.30597023855528 -4.38922015974110 3.81770932676849 H 1.15735916515115 -5.13024126484138 1.63833679403561 H -0.24613355634274 -5.50104233338627 -0.36297238982615 H -3.26561620647106 -2.08816227767540 -0.32325419195749 H -5.02498241911380 -2.22241714063221 -0.04518221768989 H -6.15820459869234 -0.43264337560920 1.01676671772980 H -6.11764193355885 1.58862326141825 2.44115334070573 H -1.92684192034350 -0.83871895419371 1.63044048668291 H -2.06295303498260 -2.98236165080755 3.47538422654064 H -10.01261061585318 -7.07187918910264 13.80985151007636 H -9.11834136758605 -5.54410077366234 13.73828586739291 H -10.70907262151721 -5.67381643996388 12.97370874354725 H -9.06949554847813 -4.69574705668997 11.41501804433186 H -7.98507909765039 -7.76949773869708 9.67581747629936 H -6.95232223445784 -7.66856543085005 7.42852158919972 H -6.90049559526763 -3.33908929943020 5.27956328739651 H -5.46302214317797 -3.35350061738964 6.28906409930695 H -8.22112156689668 -0.98899266400788 5.22803439203668 H -7.75226284524021 1.40891756632532 4.75078038796166 H -4.08016008414412 -1.45374179027966 6.16299527030232 H -8.33618787452119 -3.50352221666064 9.63901283323968 N -2.76538438320845 4.00142852548292 2.89641910430620 H -3.39698970226847 4.73816854932378 2.58317032304676 H -1.98981780665392 4.01032201725052 2.23639924460331 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9173 N1-C8=1.4347 N1-C41=1.3474 Mo2-N1=1.9173 Mo2-N3=1.9844 Mo2-N6=2.2319 Mo2-N11=1.9811 Mo2-N40=2.1027 Mo2-C41=2.5208 Mo2-N60=2.1727 Mo2-C61=2.5846 Mo2-N120=1.9473 N3-Mo2=1.9844 N3-C4=1.4528 N3-C81=1.3617 C4-N3=1.4528 C4-C5=1.5249 C4-H20=1.0960 C4-H21=1.0978 C5-C4=1.5249 C5-N6=1.4804 C5-H22=1.0920 C5-H23=1.0937 N6-Mo2=2.2319 N6-C5=1.4804 N6-C7=1.4803 N6-C9=1.4775 C7-N6=1.4803 C7-C8=1.5333 C7-H14=1.0931 C7-H15=1.0949 C8-N1=1.4347 C8-C7=1.5333 C8-H12=1.0981 C8-H13=1.1005 C9-N6=1.4775 C9-C10=1.5292 C9-H18=1.0948 C9-H19=1.0928 C10-C9=1.5292 C10-N11=1.4373 C10-H16=1.0982 C10-H17=1.0978 N11-Mo2=1.9811 N11-C10=1.4373 N11-C61=1.3296 H12-C8=1.0981 H13-C8=1.1005 H14-C7=1.0931 H15-C7=1.0949 H16-C10=1.0982 H17-C10=1.0978 H18-C9=1.0948 H19-C9=1.0928 H20-C4=1.0960 H21-C4=1.0978 H22-C5=1.0920 H23-C5=1.0937 C24-C25=1.5114 C24-H84=1.0853 C24-H85=1.0893 C24-H86=1.0874 C25-C24=1.5114 C25-O26=1.2169 C25-N27=1.3622 O26-C25=1.2169 N27-C25=1.3622 N27-C28=1.3907 N27-H87=1.0165 C28-N27=1.3907 C28-C29=1.3968 C28-C43=1.3920 C29-C28=1.3968 C29-C30=1.3789 C29-H88=1.0791 C30-C29=1.3789 C30-C31=1.3826 C30-H89=1.0783 C31-C30=1.3826 C31-F32=1.3563 C31-C33=1.3898 F32-C31=1.3563 C33-C31=1.3898 C33-C34=1.4940 C33-C43=1.3895 C34-C33=1.4940 C34-O35=1.2077 C34-C36=1.5193 O35-C34=1.2077 C36-C34=1.5193 C36-C37=1.4992 C36-H90=1.0930 C36-H91=1.0921 C37-C36=1.4992 C37-C38=1.3950 C37-C42=1.3920 C38-C37=1.3950 C38-C39=1.3834 C38-H92=1.0779 C39-C38=1.3834 C39-N40=1.3283 C39-H93=1.0801 N40-Mo2=2.1027 N40-C39=1.3283 N40-C41=1.3581 C41-N1=1.3474 C41-Mo2=2.5208 C41-N40=1.3581 C41-C42=1.3873 C42-C37=1.3920 C42-C41=1.3873 C42-H94=1.0791 C43-C28=1.3920 C43-C33=1.3895 C43-H95=1.0767 C44-C45=1.5076 C44-H96=1.0887 C44-H97=1.0860 C44-H98=1.0874 C45-C44=1.5076 C45-O46=1.2157 C45-N47=1.3649 O46-C45=1.2157 N47-C45=1.3649 N47-C48=1.3963 N47-H99=1.0130 C48-N47=1.3963 C48-C49=1.3962 C48-C63=1.3921 C49-C48=1.3962 C49-C50=1.3809 C49-H100=1.0795 C50-C49=1.3809 C50-C51=1.3826 C50-H101=1.0782 C51-C50=1.3826 C51-F52=1.3554 C51-C53=1.3899 F52-C51=1.3554 C53-C51=1.3899 C53-C54=1.4940 C53-C63=1.3892 C54-C53=1.4940 C54-O55=1.2061 C54-C56=1.5217 O55-C54=1.2061 C56-C54=1.5217 C56-C57=1.5048 C56-H102=1.0887 C56-H103=1.0899 C57-C56=1.5048 C57-C58=1.4018 C57-C62=1.3818 C58-C57=1.4018 C58-C59=1.3803 C58-H104=1.0773 C59-C58=1.3803 C59-N60=1.3268 C59-H105=1.0799 N60-Mo2=2.1727 N60-C59=1.3268 N60-C61=1.3613 C61-Mo2=2.5846 C61-N11=1.3296 C61-N60=1.3613 C61-C62=1.4035 C62-C57=1.3818 C62-C61=1.4035 C62-H106=1.0781 C63-C48=1.3921 C63-C53=1.3892 C63-H107=1.0768 C64-C65=1.5096 C64-H108=1.0862 C64-H109=1.0881 C64-H110=1.0880 C65-C64=1.5096 C65-O66=1.2121 C65-N67=1.3713 O66-C65=1.2121 N67-C65=1.3713 N67-C68=1.3918 N67-H111=1.0130 C68-N67=1.3918 C68-C69=1.3967 C68-C83=1.3904 C69-C68=1.3967 C69-C70=1.3812 C69-H112=1.0770 C70-C69=1.3812 C70-C71=1.3827 C70-H113=1.0785 C71-C70=1.3827 C71-F72=1.3514 C71-C73=1.3966 F72-C71=1.3514 C73-C71=1.3966 C73-C74=1.4844 C73-C83=1.3966 C74-C73=1.4844 C74-O75=1.2197 C74-C76=1.5083 O75-C74=1.2197 C76-C74=1.5083 C76-C77=1.5017 C76-H114=1.0949 C76-H115=1.0915 C77-C76=1.5017 C77-C78=1.3939 C77-C82=1.3816 C78-C77=1.3939 C78-C79=1.3824 C78-H116=1.0778 C79-C78=1.3824 C79-N80=1.3177 C79-H117=1.0831 N80-C79=1.3177 N80-C81=1.3381 C81-N3=1.3617 C81-N80=1.3381 C81-C82=1.4084 C82-C77=1.3816 C82-C81=1.4084 C82-H118=1.0775 C83-C68=1.3904 C83-C73=1.3966 C83-H119=1.0810 H84-C24=1.0853 H85-C24=1.0893 H86-C24=1.0874 H87-N27=1.0165 H88-C29=1.0791 H89-C30=1.0783 H90-C36=1.0930 H91-C36=1.0921 H92-C38=1.0779 H93-C39=1.0801 H94-C42=1.0791 H95-C43=1.0767 H96-C44=1.0887 H97-C44=1.0860 H98-C44=1.0874 H99-N47=1.0130 H100-C49=1.0795 H101-C50=1.0782 H102-C56=1.0887 H103-C56=1.0899 H104-C58=1.0773 H105-C59=1.0799 H106-C62=1.0781 H107-C63=1.0768 H108-C64=1.0862 H109-C64=1.0881 H110-C64=1.0880 H111-N67=1.0130 H112-C69=1.0770 H113-C70=1.0785 H114-C76=1.0949 H115-C76=1.0915 H116-C78=1.0778 H117-C79=1.0831 H118-C82=1.0775 H119-C83=1.0810 N120-Mo2=1.9473 N120-H121=1.0197 N120-H122=1.0184 H121-N120=1.0197 H122-N120=1.0184 C H Rav=1.0867 sigma=0.0074 Rmin=1.0767 Rmax=1.1005 45 C C Rav=1.4298 sigma=0.0573 Rmin=1.3789 Rmax=1.5333 45 N H Rav=1.0161 sigma=0.0028 Rmin=1.0130 Rmax=1.0197 5 N C Rav=1.3861 sigma=0.0523 Rmin=1.3177 Rmax=1.4804 21 O C Rav=1.2130 sigma=0.0049 Rmin=1.2061 Rmax=1.2197 6 F C Rav=1.3544 sigma=0.0022 Rmin=1.3514 Rmax=1.3563 3 Mo C Rav=2.5527 sigma=0.0319 Rmin=2.5208 Rmax=2.5846 2 Mo N Rav=2.0482 sigma=0.1122 Rmin=1.9173 Rmax=2.2319 7 selected bond angles (degree) -------------------- C8-N1-Mo2=132.44 C41-N1-Mo2= 99.62 C41-N1-C8=127.88 N3-Mo2-N1= 93.58 N6-Mo2-N1= 71.97 N6-Mo2-N3= 79.78 N11-Mo2-N1=143.59 N11-Mo2-N3= 84.82 N11-Mo2-N6= 71.95 N40-Mo2-N1= 64.21 N40-Mo2-N3= 98.29 N40-Mo2-N6=135.97 N40-Mo2-N11=152.07 C41-Mo2-N1= 31.80 C41-Mo2-N3= 94.41 C41-Mo2-N6=103.38 C41-Mo2-N11=175.33 C41-Mo2-N40= 32.59 N60-Mo2-N1=153.96 N60-Mo2-N3= 82.59 N60-Mo2-N6=131.78 N60-Mo2-N11= 61.98 N60-Mo2-N40= 90.75 N60-Mo2-C41=122.51 C61-Mo2-N1=171.43 C61-Mo2-N3= 80.44 C61-Mo2-N6=100.75 C61-Mo2-N11= 30.35 C61-Mo2-N40=122.50 C61-Mo2-C41=154.00 C61-Mo2-N60= 31.78 N120-Mo2-N1= 96.92 N120-Mo2-N3=169.49 N120-Mo2-N6=103.66 N120-Mo2-N11= 86.84 N120-Mo2-N40= 86.16 N120-Mo2-C41= 94.42 N120-Mo2-N60= 87.86 N120-Mo2-C61= 89.13 C4-N3-Mo2=117.80 C81-N3-Mo2=124.04 C81-N3-C4=115.90 C5-C4-N3=108.24 H20-C4-N3=110.50 H20-C4-C5=107.82 H21-C4-N3=110.47 H21-C4-C5=111.97 H21-C4-H20=107.82 N6-C5-C4=112.42 H22-C5-C4=107.48 H22-C5-N6=108.16 H23-C5-C4=109.97 H23-C5-N6=110.08 H23-C5-H22=108.59 C5-N6-Mo2=108.32 C7-N6-Mo2=110.06 C7-N6-C5=108.58 C9-N6-Mo2=109.88 C9-N6-C5=110.87 C9-N6-C7=109.11 C8-C7-N6=108.41 H14-C7-N6=107.92 H14-C7-C8=107.99 H15-C7-N6=110.83 H15-C7-C8=112.31 H15-C7-H14=109.25 C7-C8-N1=102.10 H12-C8-N1=111.78 H12-C8-C7=110.71 H13-C8-N1=111.34 H13-C8-C7=113.07 H13-C8-H12=107.86 C10-C9-N6=109.33 H18-C9-N6=110.77 H18-C9-C10=111.82 H19-C9-N6=107.47 H19-C9-C10=108.30 H19-C9-H18=109.03 N11-C10-C9=102.57 H16-C10-C9=112.40 H16-C10-N11=111.32 H17-C10-C9=110.46 H17-C10-N11=111.73 H17-C10-H16=108.34 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 84.49 N3-Mo2-N1-C41=267.41 N6-Mo2-N1-C8= 6.46 N6-Mo2-N1-C41=189.38 N11-Mo2-N1-C8=358.37 N11-Mo2-N1-C41=181.29 N40-Mo2-N1-C8=181.98 N40-Mo2-N1-C41= 4.90 C41-Mo2-N1-C8=177.08 N60-Mo2-N1-C8=164.91 N60-Mo2-N1-C41=347.83 C61-Mo2-N1-C8= 39.00 C61-Mo2-N1-C41=221.92 N120-Mo2-N1-C8=264.29 N120-Mo2-N1-C41= 87.21 C4-N3-Mo2-N1=271.12 C4-N3-Mo2-N6=342.08 C4-N3-Mo2-N11= 54.64 C4-N3-Mo2-N40=206.68 C4-N3-Mo2-C41=239.25 C4-N3-Mo2-N60=117.00 C4-N3-Mo2-C61= 84.94 C4-N3-Mo2-N120= 92.21 C81-N3-Mo2-N1=108.95 C81-N3-Mo2-N6=179.90 C81-N3-Mo2-N11=252.46 C81-N3-Mo2-N40= 44.50 C81-N3-Mo2-C41= 77.07 C81-N3-Mo2-N60=314.82 C81-N3-Mo2-C61=282.76 C81-N3-Mo2-N120=290.03 C5-C4-N3-Mo2= 36.58 C5-C4-N3-C81=200.20 H20-C4-N3-Mo2=154.42 H20-C4-N3-C81=318.05 H21-C4-N3-Mo2=273.65 H21-C4-N3-C81= 77.28 N6-C5-C4-N3=320.24 N6-C5-C4-H20=200.69 N6-C5-C4-H21= 82.25 H22-C5-C4-N3= 79.16 H22-C5-C4-H20=319.61 H22-C5-C4-H21=201.16 H23-C5-C4-N3=197.20 H23-C5-C4-H20= 77.65 H23-C5-C4-H21=319.21 C5-N6-Mo2-N1= 91.95 C5-N6-Mo2-N3=354.74 C5-N6-Mo2-N11=266.91 C5-N6-Mo2-N40= 86.14 C5-N6-Mo2-C41= 86.89 C5-N6-Mo2-N60=284.43 C5-N6-Mo2-C61=276.63 C5-N6-Mo2-N120=184.89 C7-N6-Mo2-N1=333.37 C7-N6-Mo2-N3=236.17 C7-N6-Mo2-N11=148.33 C7-N6-Mo2-N40=327.56 C7-N6-Mo2-C41=328.31 C7-N6-Mo2-N60=165.86 C7-N6-Mo2-C61=158.05 C7-N6-Mo2-N120= 66.31 C9-N6-Mo2-N1=213.20 C9-N6-Mo2-N3=116.00 C9-N6-Mo2-N11= 28.17 C9-N6-Mo2-N40=207.39 C9-N6-Mo2-C41=208.14 C9-N6-Mo2-N60= 45.69 C9-N6-Mo2-C61= 37.88 C9-N6-Mo2-N120=306.14 Mo2-N6-C5-C4= 25.82 Mo2-N6-C5-H22=267.30 Mo2-N6-C5-H23=148.80 C7-N6-C5-C4=145.33 C7-N6-C5-H22= 26.81 C7-N6-C5-H23=268.31 C9-N6-C5-C4=265.18 C9-N6-C5-H22=146.66 C9-N6-C5-H23= 28.16 C8-C7-N6-Mo2= 42.21 C8-C7-N6-C5=283.79 C8-C7-N6-C9=162.84 H14-C7-N6-Mo2=285.48 H14-C7-N6-C5=167.06 H14-C7-N6-C9= 46.11 H15-C7-N6-Mo2=165.89 H15-C7-N6-C5= 47.48 H15-C7-N6-C9=286.53 C7-C8-N1-Mo2= 14.27 C7-C8-N1-C41=190.62 H12-C8-N1-Mo2=132.64 H12-C8-N1-C41=308.99 H13-C8-N1-Mo2=253.34 H13-C8-N1-C41= 69.69 N1-C8-C7-N6=325.02 N1-C8-C7-H14= 81.70 N1-C8-C7-H15=202.22 H12-C8-C7-N6=205.90 H12-C8-C7-H14=322.58 H12-C8-C7-H15= 83.10 H13-C8-C7-N6= 84.74 H13-C8-C7-H14=201.43 H13-C8-C7-H15=321.94 C10-C9-N6-Mo2=315.79 C10-C9-N6-C5= 75.51 C10-C9-N6-C7=195.05 H18-C9-N6-Mo2=192.13 H18-C9-N6-C5=311.85 H18-C9-N6-C7= 71.39 H19-C9-N6-Mo2= 73.13 H19-C9-N6-C5=192.84 H19-C9-N6-C7=312.38 N11-C10-C9-N6= 35.64 N11-C10-C9-H18=158.68 N11-C10-C9-H19=278.83 H16-C10-C9-N6=275.98 H16-C10-C9-H18= 39.02 H16-C10-C9-H19=159.17 H17-C10-C9-N6=154.86 H17-C10-C9-H18=277.89 H17-C10-C9-H19= 38.04 CMA Distance (Angstroems) --------------------------- R(CMA): 5.5125 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 344 : : # atomic orbitals 343 : : # shells 195 : : # electrons 371 : : 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 -210.3620428 -0.210362E+03 0.170E-04 0.35 0.0 T 2 -210.3620428 0.367294E-09 0.293E-04 0.35 30.9 T 3 -210.3620428 -0.610498E-09 0.607E-05 0.35 149.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8470517 -23.0494 ... ... ... ... 180 2.0000 -0.4117732 -11.2049 181 2.0000 -0.4043442 -11.0028 182 2.0000 -0.3983058 -10.8385 183 2.0000 -0.3873040 -10.5391 184 2.0000 -0.3794799 -10.3262 185 2.0000 -0.3742111 -10.1828 186 0.9988 -0.3280327 -8.9262 (HOMO) 187 0.0012 -0.3152390 -8.5781 (LUMO) 188 -0.3030683 -8.2469 189 -0.2957057 -8.0466 190 -0.2901522 -7.8954 191 -0.2743846 -7.4664 ... ... ... 343 1.5019015 40.8688 ------------------------------------------------------------- HL-Gap 0.0127937 Eh 0.3481 eV Fermi-level -0.3363779 Eh -9.1533 eV SCC (total) 0 d, 0 h, 0 min, 0.178 sec SCC setup ... 0 min, 0.004 sec ( 2.476%) Dispersion ... 0 min, 0.008 sec ( 4.751%) classical contributions ... 0 min, 0.000 sec ( 0.168%) integral evaluation ... 0 min, 0.021 sec ( 11.701%) iterations ... 0 min, 0.062 sec ( 35.025%) molecular gradient ... 0 min, 0.080 sec ( 44.705%) printout ... 0 min, 0.002 sec ( 1.144%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -207.565098458352 Eh :: :: total w/o Gsasa/hb -207.509439497656 Eh :: :: gradient norm 0.000468480143 Eh/a0 :: :: HOMO-LUMO gap 0.348135156127 eV :: ::.................................................:: :: SCC energy -210.362042764052 Eh :: :: -> isotropic ES 0.374914243241 Eh :: :: -> anisotropic ES -0.011686091375 Eh :: :: -> anisotropic XC 0.073090166284 Eh :: :: -> dispersion -0.184809251233 Eh :: :: -> Gsolv -0.122358896030 Eh :: :: -> Gelec -0.066699935334 Eh :: :: -> Gsasa -0.060182840567 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.786629436038 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00047 estimated CPU time 118.13 min estimated wall time 9.85 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -2.19 8.88 10.76 13.19 18.39 19.84 eigval : 25.93 31.33 33.82 34.83 37.10 40.86 eigval : 41.74 43.66 47.72 51.97 55.39 59.89 eigval : 61.80 65.28 69.46 72.01 76.15 83.78 eigval : 84.37 88.41 94.68 98.39 103.60 104.60 eigval : 107.99 111.03 114.03 119.11 122.50 127.35 eigval : 132.49 137.05 143.76 150.65 163.79 167.40 eigval : 171.35 172.79 174.76 178.88 186.54 194.30 eigval : 196.55 203.67 206.32 217.23 236.44 243.18 eigval : 244.69 251.76 255.23 258.81 266.98 278.08 eigval : 279.43 287.13 297.01 298.50 306.47 307.72 eigval : 313.87 316.04 321.86 336.03 340.84 346.35 eigval : 347.08 358.20 361.59 364.71 366.12 368.18 eigval : 373.51 379.04 379.85 382.06 391.66 392.75 eigval : 414.69 418.33 426.43 429.71 438.63 442.77 eigval : 443.90 462.17 471.55 481.77 482.68 488.80 eigval : 490.84 496.97 510.76 512.42 515.49 523.05 eigval : 531.20 532.24 541.13 547.15 549.05 552.37 eigval : 553.82 556.46 561.60 571.52 572.84 575.30 eigval : 600.10 602.62 603.21 610.52 617.86 619.03 eigval : 624.76 636.18 638.38 640.46 643.85 645.73 eigval : 651.34 664.71 665.94 668.42 673.01 676.41 eigval : 678.61 684.73 695.27 700.65 701.15 709.77 eigval : 717.85 752.41 770.64 775.09 778.21 779.47 eigval : 789.80 795.45 797.39 807.43 810.87 818.76 eigval : 825.87 828.96 832.77 836.97 838.30 854.03 eigval : 862.79 871.43 875.59 875.70 877.50 881.95 eigval : 887.01 893.55 899.88 906.12 907.39 908.06 eigval : 909.97 916.49 921.90 922.96 935.49 941.06 eigval : 952.78 973.37 974.52 975.55 980.52 985.26 eigval : 989.10 992.81 997.08 998.84 1000.10 1001.06 eigval : 1001.92 1004.97 1007.57 1012.50 1019.71 1027.09 eigval : 1032.47 1033.36 1042.61 1047.12 1053.28 1058.16 eigval : 1073.92 1089.95 1094.62 1102.81 1104.78 1114.04 eigval : 1114.98 1119.49 1120.30 1126.95 1129.83 1130.60 eigval : 1146.96 1150.48 1151.33 1161.07 1169.30 1171.47 eigval : 1172.66 1184.68 1186.51 1186.62 1186.96 1190.20 eigval : 1190.87 1192.00 1200.33 1203.74 1207.51 1211.03 eigval : 1218.18 1222.17 1224.21 1227.93 1230.22 1230.62 eigval : 1234.82 1240.84 1257.99 1259.21 1268.73 1270.30 eigval : 1273.24 1277.62 1288.13 1288.71 1293.43 1296.83 eigval : 1299.54 1303.83 1306.90 1319.06 1324.53 1330.85 eigval : 1332.94 1333.73 1334.57 1337.19 1353.31 1361.98 eigval : 1365.31 1370.15 1371.93 1373.81 1385.16 1397.27 eigval : 1404.93 1412.29 1415.83 1419.53 1424.29 1429.78 eigval : 1430.32 1430.64 1434.89 1440.66 1445.23 1445.73 eigval : 1446.76 1450.08 1452.57 1455.64 1458.42 1459.09 eigval : 1461.35 1462.84 1465.59 1466.56 1470.18 1471.92 eigval : 1473.72 1481.80 1493.28 1525.30 1542.99 1546.36 eigval : 1563.60 1565.76 1569.94 1570.98 1572.41 1579.80 eigval : 1582.50 1586.27 1587.31 1591.36 1665.64 1698.93 eigval : 1709.17 1721.12 1729.42 1733.87 2860.65 2889.93 eigval : 2902.73 2904.35 2913.38 2926.22 2939.70 2944.33 eigval : 2946.31 2953.35 2965.50 2971.13 2973.08 2980.20 eigval : 2981.90 2988.19 3009.19 3016.01 3017.52 3018.96 eigval : 3025.12 3028.36 3036.15 3041.48 3044.75 3057.94 eigval : 3068.13 3068.88 3076.26 3080.84 3084.67 3092.97 eigval : 3097.79 3099.06 3102.94 3105.49 3109.20 3110.40 eigval : 3112.36 3113.26 3115.12 3115.85 3131.00 3132.40 eigval : 3133.26 3323.47 3327.15 3349.31 3395.32 3396.66 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8470517 -23.0494 ... ... ... ... 174 2.0000 -0.4221400 -11.4870 175 2.0000 -0.4196832 -11.4202 176 2.0000 -0.4180301 -11.3752 177 2.0000 -0.4166672 -11.3381 178 2.0000 -0.4148473 -11.2886 179 2.0000 -0.4135966 -11.2545 180 2.0000 -0.4117732 -11.2049 181 2.0000 -0.4043441 -11.0028 182 2.0000 -0.3983056 -10.8384 183 2.0000 -0.3873039 -10.5391 184 2.0000 -0.3794797 -10.3262 185 2.0000 -0.3742110 -10.1828 186 0.9988 -0.3280326 -8.9262 (HOMO) 187 0.0012 -0.3152389 -8.5781 (LUMO) 188 -0.3030681 -8.2469 189 -0.2957055 -8.0466 190 -0.2901521 -7.8954 191 -0.2743845 -7.4664 192 -0.2721242 -7.4049 193 -0.2700577 -7.3486 194 -0.2641311 -7.1874 195 -0.2603487 -7.0844 196 -0.2557855 -6.9603 197 -0.2498284 -6.7982 ... ... ... 343 1.5019017 40.8688 ------------------------------------------------------------- HL-Gap 0.0127937 Eh 0.3481 eV Fermi-level -0.3363778 Eh -9.1533 eV # Z covCN q C6AA α(0) 1 7 N 2.777 -0.223 25.856 7.552 2 42 Mo 7.528 0.543 361.313 39.095 3 7 N 2.696 -0.323 28.297 7.901 4 6 C 3.855 0.017 20.245 6.399 5 6 C 3.816 -0.027 21.048 6.530 6 7 N 3.525 -0.087 22.927 7.112 7 6 C 3.824 -0.022 20.943 6.512 8 6 C 3.779 0.016 20.325 6.423 9 6 C 3.819 -0.021 20.942 6.513 10 6 C 3.769 0.008 20.474 6.448 11 7 N 2.770 -0.238 26.207 7.603 12 1 H 0.923 0.081 1.968 2.194 13 1 H 0.923 0.077 2.011 2.217 14 1 H 0.924 0.100 1.785 2.089 15 1 H 0.924 0.096 1.826 2.113 16 1 H 0.923 0.098 1.807 2.102 17 1 H 0.924 0.078 2.005 2.214 18 1 H 0.924 0.094 1.840 2.121 19 1 H 0.924 0.095 1.833 2.117 20 1 H 0.924 0.066 2.128 2.281 21 1 H 0.924 0.085 1.926 2.170 22 1 H 0.924 0.093 1.848 2.126 23 1 H 0.924 0.095 1.827 2.114 24 6 C 3.757 -0.150 23.449 6.904 25 6 C 2.747 0.283 22.199 7.715 26 8 O 0.858 -0.454 22.797 6.401 27 7 N 2.697 -0.169 24.653 7.374 28 6 C 2.903 0.080 26.207 8.394 29 6 C 2.930 -0.049 29.205 8.863 30 6 C 2.915 -0.044 29.085 8.844 31 6 C 2.789 0.166 24.415 8.094 32 9 F 0.786 -0.239 11.649 4.032 33 6 C 2.968 -0.026 28.655 8.781 34 6 C 2.821 0.256 22.705 7.808 35 8 O 0.857 -0.374 21.175 6.170 36 6 C 3.811 -0.095 22.304 6.722 37 6 C 2.980 0.038 27.139 8.545 38 6 C 2.916 -0.052 29.288 8.874 39 6 C 2.886 0.063 26.594 8.455 40 7 N 2.753 -0.143 24.090 7.290 41 6 C 3.525 0.145 19.386 6.482 42 6 C 2.915 -0.061 29.527 8.911 43 6 C 2.927 -0.048 29.182 8.859 44 6 C 3.758 -0.158 23.607 6.927 45 6 C 2.747 0.281 22.242 7.722 46 8 O 0.858 -0.444 22.573 6.370 47 7 N 2.697 -0.144 24.121 7.294 48 6 C 2.903 0.076 26.302 8.409 49 6 C 2.928 -0.049 29.207 8.863 50 6 C 2.915 -0.041 29.030 8.835 51 6 C 2.787 0.164 24.444 8.098 52 9 F 0.786 -0.243 11.690 4.039 53 6 C 2.968 -0.025 28.613 8.774 54 6 C 2.832 0.258 22.666 7.802 55 8 O 0.857 -0.367 21.025 6.148 56 6 C 3.810 -0.090 22.203 6.707 57 6 C 2.988 0.049 26.886 8.506 58 6 C 2.916 -0.057 29.409 8.893 59 6 C 2.879 0.069 26.453 8.432 60 7 N 2.734 -0.162 24.509 7.353 61 6 C 3.433 0.149 20.695 6.930 62 6 C 2.913 -0.065 29.611 8.923 63 6 C 2.927 -0.039 28.962 8.826 64 6 C 3.758 -0.155 23.552 6.919 65 6 C 2.746 0.284 22.197 7.714 66 8 O 0.857 -0.435 22.384 6.343 67 7 N 2.698 -0.149 24.223 7.310 68 6 C 2.899 0.078 26.262 8.403 69 6 C 2.923 -0.035 28.872 8.812 70 6 C 2.917 -0.042 29.043 8.837 71 6 C 2.783 0.165 24.425 8.095 72 9 F 0.787 -0.228 11.531 4.011 73 6 C 2.963 -0.031 28.759 8.796 74 6 C 2.823 0.246 22.884 7.838 75 8 O 0.858 -0.413 21.933 6.279 76 6 C 3.810 -0.088 22.178 6.704 77 6 C 2.978 0.033 27.253 8.563 78 6 C 2.917 -0.062 29.550 8.914 79 6 C 2.898 0.056 26.736 8.478 80 7 N 1.873 -0.250 27.368 7.755 81 6 C 2.991 0.153 24.668 8.147 82 6 C 2.919 -0.071 29.773 8.948 83 6 C 2.939 -0.047 29.159 8.856 84 1 H 0.925 0.063 2.164 2.300 85 1 H 0.925 0.078 2.000 2.212 86 1 H 0.925 0.077 2.011 2.218 87 1 H 0.860 0.227 0.979 1.550 88 1 H 0.926 0.064 2.151 2.294 89 1 H 0.926 0.079 1.988 2.205 90 1 H 0.924 0.089 1.884 2.147 91 1 H 0.924 0.095 1.834 2.118 92 1 H 0.926 0.065 2.139 2.287 93 1 H 0.926 0.075 2.033 2.230 94 1 H 0.926 0.060 2.198 2.319 95 1 H 0.926 0.085 1.926 2.170 96 1 H 0.925 0.083 1.950 2.184 97 1 H 0.925 0.085 1.928 2.172 98 1 H 0.925 0.073 2.051 2.240 99 1 H 0.860 0.191 1.153 1.682 100 1 H 0.926 0.070 2.091 2.261 101 1 H 0.926 0.078 2.004 2.214 102 1 H 0.925 0.080 1.978 2.199 103 1 H 0.925 0.084 1.936 2.176 104 1 H 0.926 0.062 2.173 2.305 105 1 H 0.926 0.074 2.042 2.235 106 1 H 0.926 0.067 2.117 2.275 107 1 H 0.926 0.086 1.917 2.165 108 1 H 0.925 0.079 1.991 2.207 109 1 H 0.925 0.079 1.993 2.208 110 1 H 0.925 0.078 2.003 2.213 111 1 H 0.860 0.193 1.145 1.676 112 1 H 0.926 0.094 1.845 2.124 113 1 H 0.926 0.079 1.985 2.203 114 1 H 0.924 0.099 1.798 2.097 115 1 H 0.924 0.084 1.942 2.179 116 1 H 0.926 0.032 2.559 2.501 117 1 H 0.925 0.031 2.568 2.506 118 1 H 0.926 0.045 2.379 2.412 119 1 H 0.926 0.075 2.029 2.228 120 7 N 2.573 -0.396 30.277 8.172 121 1 H 0.861 0.165 1.305 1.790 122 1 H 0.860 0.170 1.271 1.766 Mol. C6AA /au·bohr⁶ : 191503.817625 Mol. C8AA /au·bohr⁸ : 5050790.578076 Mol. α(0) /au : 687.473858 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 3.434 -- 41 C 1.202 8 C 0.993 2 Mo 0.901 2 42 Mo 6.376 -- 120 N 1.145 1 N 0.901 11 N 0.794 3 N 0.761 40 N 0.624 60 N 0.558 6 N 0.536 3 7 N 3.319 -- 81 C 1.206 4 C 0.991 2 Mo 0.761 120 N 0.109 4 6 C 3.971 -- 3 N 0.991 5 C 0.990 20 H 0.957 21 H 0.932 5 6 C 3.953 -- 4 C 0.990 23 H 0.959 22 H 0.953 6 N 0.953 6 7 N 3.558 -- 7 C 0.964 9 C 0.964 5 C 0.953 2 Mo 0.536 7 6 C 3.956 -- 8 C 0.990 6 N 0.964 15 H 0.961 14 H 0.950 8 6 C 3.972 -- 1 N 0.993 7 C 0.990 12 H 0.950 13 H 0.942 9 6 C 3.955 -- 10 C 0.993 6 N 0.964 18 H 0.959 19 H 0.952 10 6 C 3.966 -- 9 C 0.993 11 N 0.989 17 H 0.952 16 H 0.935 11 7 N 3.380 -- 61 C 1.283 10 C 0.989 2 Mo 0.794 12 1 H 0.991 -- 8 C 0.950 13 1 H 0.991 -- 8 C 0.942 14 1 H 0.989 -- 7 C 0.950 15 1 H 0.989 -- 7 C 0.961 16 1 H 0.984 -- 10 C 0.935 17 1 H 0.989 -- 10 C 0.952 18 1 H 0.990 -- 9 C 0.959 19 1 H 0.991 -- 9 C 0.952 20 1 H 0.993 -- 4 C 0.957 21 1 H 0.989 -- 4 C 0.932 22 1 H 0.991 -- 5 C 0.953 23 1 H 0.990 -- 5 C 0.959 24 6 C 3.991 -- 25 C 0.990 84 H 0.979 86 H 0.972 85 H 0.958 25 6 C 3.943 -- 26 O 1.681 27 N 1.210 24 C 0.990 26 8 O 1.994 -- 25 C 1.681 27 N 0.158 27 7 N 3.508 -- 25 C 1.210 28 C 1.101 87 H 0.890 26 O 0.158 28 6 C 3.969 -- 43 C 1.373 29 C 1.349 27 N 1.101 29 6 C 3.987 -- 30 C 1.462 28 C 1.349 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 0.101 31 6 C 3.878 -- 30 C 1.389 33 C 1.355 32 F 0.945 32 9 F 1.068 -- 31 C 0.945 33 6 C 3.987 -- 43 C 1.400 31 C 1.355 34 C 0.991 29 C 0.100 34 6 C 3.909 -- 35 O 1.849 33 C 0.991 36 C 0.971 35 8 O 2.068 -- 34 C 1.849 36 6 C 3.992 -- 37 C 1.010 34 C 0.971 90 H 0.948 91 H 0.934 37 6 C 3.947 -- 42 C 1.401 38 C 1.376 36 C 1.010 38 6 C 3.978 -- 39 C 1.437 37 C 1.376 92 H 0.965 39 6 C 3.931 -- 38 C 1.437 40 N 1.354 93 H 0.946 40 7 N 3.500 -- 39 C 1.354 41 C 1.206 2 Mo 0.624 41 6 C 3.951 -- 42 C 1.330 40 N 1.206 1 N 1.202 42 6 C 3.968 -- 37 C 1.401 41 C 1.330 94 H 0.961 43 6 C 3.983 -- 33 C 1.400 28 C 1.373 95 H 0.955 30 C 0.101 44 6 C 3.988 -- 45 C 0.994 97 H 0.980 98 H 0.968 96 H 0.958 45 6 C 3.940 -- 46 O 1.680 47 N 1.200 44 C 0.994 46 8 O 2.000 -- 45 C 1.680 47 N 0.158 47 7 N 3.503 -- 45 C 1.200 48 C 1.087 99 H 0.931 46 O 0.158 48 6 C 3.970 -- 63 C 1.375 49 C 1.359 47 N 1.087 49 6 C 3.986 -- 50 C 1.456 48 C 1.359 100 H 0.964 53 C 0.102 50 6 C 3.987 -- 49 C 1.456 51 C 1.393 101 H 0.963 63 C 0.103 51 6 C 3.876 -- 50 C 1.393 53 C 1.356 52 F 0.944 52 9 F 1.068 -- 51 C 0.944 53 6 C 3.987 -- 63 C 1.402 51 C 1.356 54 C 0.985 49 C 0.102 54 6 C 3.907 -- 55 O 1.856 53 C 0.985 56 C 0.957 55 8 O 2.076 -- 54 C 1.856 56 6 C 3.990 -- 57 C 0.987 102 H 0.961 54 C 0.957 103 H 0.957 57 6 C 3.982 -- 62 C 1.464 58 C 1.337 56 C 0.987 58 6 C 3.950 -- 59 C 1.452 57 C 1.337 104 H 0.966 59 6 C 3.967 -- 58 C 1.452 60 N 1.373 105 H 0.945 60 7 N 3.467 -- 59 C 1.373 61 C 1.200 2 Mo 0.558 61 6 C 3.960 -- 11 N 1.283 62 C 1.262 60 N 1.200 62 6 C 3.956 -- 57 C 1.464 61 C 1.262 106 H 0.960 63 6 C 3.983 -- 53 C 1.402 48 C 1.375 107 H 0.959 50 C 0.103 64 6 C 3.989 -- 65 C 0.991 108 H 0.982 110 H 0.964 109 H 0.963 65 6 C 3.940 -- 66 O 1.710 67 N 1.181 64 C 0.991 66 8 O 2.019 -- 65 C 1.710 67 N 0.155 67 7 N 3.502 -- 65 C 1.181 68 C 1.099 111 H 0.931 66 O 0.155 68 6 C 3.969 -- 83 C 1.382 69 C 1.347 67 N 1.099 69 6 C 3.982 -- 70 C 1.451 68 C 1.347 112 H 0.957 70 6 C 3.988 -- 69 C 1.451 71 C 1.403 113 H 0.963 71 6 C 3.880 -- 70 C 1.403 73 C 1.332 72 F 0.955 72 9 F 1.088 -- 71 C 0.955 73 6 C 3.984 -- 83 C 1.381 71 C 1.332 74 C 1.037 74 6 C 3.917 -- 75 O 1.756 73 C 1.037 76 C 0.999 75 8 O 2.043 -- 74 C 1.756 76 6 C 3.993 -- 77 C 1.010 74 C 0.999 115 H 0.945 114 H 0.918 77 6 C 3.985 -- 82 C 1.461 78 C 1.373 76 C 1.010 78 6 C 3.953 -- 79 C 1.427 77 C 1.373 116 H 0.969 79 6 C 3.981 -- 80 N 1.447 78 C 1.427 117 H 0.961 82 C 0.101 80 7 N 3.111 -- 79 C 1.447 81 C 1.300 81 6 C 3.969 -- 80 N 1.300 82 C 1.285 3 N 1.206 82 6 C 3.967 -- 77 C 1.461 81 C 1.285 118 H 0.961 79 C 0.101 83 6 C 3.985 -- 68 C 1.382 73 C 1.381 119 H 0.959 84 1 H 0.996 -- 24 C 0.979 85 1 H 0.993 -- 24 C 0.958 86 1 H 0.993 -- 24 C 0.972 87 1 H 0.948 -- 27 N 0.890 88 1 H 0.995 -- 29 C 0.963 89 1 H 0.993 -- 30 C 0.963 90 1 H 0.989 -- 36 C 0.948 91 1 H 0.991 -- 36 C 0.934 92 1 H 0.994 -- 38 C 0.965 93 1 H 0.992 -- 39 C 0.946 94 1 H 0.996 -- 42 C 0.961 95 1 H 0.993 -- 43 C 0.955 96 1 H 0.993 -- 44 C 0.958 97 1 H 0.992 -- 44 C 0.980 98 1 H 0.994 -- 44 C 0.968 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 0.963 102 1 H 0.993 -- 56 C 0.961 103 1 H 0.992 -- 56 C 0.957 104 1 H 0.994 -- 58 C 0.966 105 1 H 0.992 -- 59 C 0.945 106 1 H 0.995 -- 62 C 0.960 107 1 H 0.992 -- 63 C 0.959 108 1 H 0.993 -- 64 C 0.982 109 1 H 0.993 -- 64 C 0.963 110 1 H 0.994 -- 64 C 0.964 111 1 H 0.962 -- 67 N 0.931 112 1 H 0.991 -- 69 C 0.957 113 1 H 0.993 -- 70 C 0.963 114 1 H 0.989 -- 76 C 0.918 115 1 H 0.993 -- 76 C 0.945 116 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 0.994 -- 83 C 0.959 120 7 N 3.265 -- 2 Mo 1.145 122 H 0.931 121 H 0.927 3 N 0.109 121 1 H 0.965 -- 120 N 0.927 122 1 H 0.965 -- 120 N 0.931 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.224 0.923 8.916 full: -1.422 -0.100 8.874 22.844 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -21.388 -0.850 -53.876 -31.220 -31.680 75.265 q+dip: -11.708 1.979 -61.035 -36.925 -44.394 72.743 full: -12.358 5.976 -64.097 -37.800 -46.569 76.456 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 1065.9697312 center of mass at/Å : -4.7915056 -0.1299711 5.6424023 moments of inertia/u·Å² : 0.1745330E+05 0.1928515E+05 0.3004741E+05 rotational constants/cm⁻¹ : 0.9658705E-03 0.8741252E-03 0.5610345E-03 * 117 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9172774 2 42 Mo 3 7 N 1.9844037 3 7 N 4 6 C 1.4528059 4 6 C 5 6 C 1.5249377 2 42 Mo 6 7 N 2.2318749 (max) 5 6 C 6 7 N 1.4803861 6 7 N 7 6 C 1.4802812 1 7 N 8 6 C 1.4346882 7 6 C 8 6 C 1.5333224 6 7 N 9 6 C 1.4775143 9 6 C 10 6 C 1.5291773 2 42 Mo 11 7 N 1.9810949 10 6 C 11 7 N 1.4373251 8 6 C 12 1 H 1.0980728 8 6 C 13 1 H 1.1005275 7 6 C 14 1 H 1.0930581 7 6 C 15 1 H 1.0948584 10 6 C 16 1 H 1.0981738 10 6 C 17 1 H 1.0977910 9 6 C 18 1 H 1.0947679 9 6 C 19 1 H 1.0927644 4 6 C 20 1 H 1.0959968 4 6 C 21 1 H 1.0978019 5 6 C 22 1 H 1.0920437 5 6 C 23 1 H 1.0937373 25 6 C 26 8 O 1.2169422 25 6 C 27 7 N 1.3622277 27 7 N 28 6 C 1.3906663 28 6 C 29 6 C 1.3968197 29 6 C 30 6 C 1.3789344 30 6 C 31 6 C 1.3825605 31 6 C 33 6 C 1.3898268 34 6 C 35 8 O 1.2077255 37 6 C 38 6 C 1.3949788 38 6 C 39 6 C 1.3834231 2 42 Mo 40 7 N 2.1026648 39 6 C 40 7 N 1.3282714 1 7 N 41 6 C 1.3473872 40 7 N 41 6 C 1.3580666 37 6 C 42 6 C 1.3919971 41 6 C 42 6 C 1.3873332 28 6 C 43 6 C 1.3920368 33 6 C 43 6 C 1.3894831 45 6 C 46 8 O 1.2157296 45 6 C 47 7 N 1.3648553 47 7 N 48 6 C 1.3962564 48 6 C 49 6 C 1.3961994 49 6 C 50 6 C 1.3808677 50 6 C 51 6 C 1.3825952 51 6 C 53 6 C 1.3899324 54 6 C 55 8 O 1.2061054 57 6 C 58 6 C 1.4017738 58 6 C 59 6 C 1.3802642 2 42 Mo 60 7 N 2.1726584 59 6 C 60 7 N 1.3267691 11 7 N 61 6 C 1.3296086 60 7 N 61 6 C 1.3612699 57 6 C 62 6 C 1.3817913 61 6 C 62 6 C 1.4035068 48 6 C 63 6 C 1.3921223 53 6 C 63 6 C 1.3891835 65 6 C 66 8 O 1.2121010 65 6 C 67 7 N 1.3712813 67 7 N 68 6 C 1.3918395 68 6 C 69 6 C 1.3966604 69 6 C 70 6 C 1.3811534 70 6 C 71 6 C 1.3827214 71 6 C 73 6 C 1.3965802 74 6 C 75 8 O 1.2196526 77 6 C 78 6 C 1.3938594 78 6 C 79 6 C 1.3824012 79 6 C 80 7 N 1.3177299 3 7 N 81 6 C 1.3616828 80 7 N 81 6 C 1.3380898 77 6 C 82 6 C 1.3815955 81 6 C 82 6 C 1.4083589 68 6 C 83 6 C 1.3903748 73 6 C 83 6 C 1.3965511 24 6 C 84 1 H 1.0853125 24 6 C 85 1 H 1.0892808 24 6 C 86 1 H 1.0874017 27 7 N 87 1 H 1.0164806 29 6 C 88 1 H 1.0790808 30 6 C 89 1 H 1.0782774 36 6 C 90 1 H 1.0929725 36 6 C 91 1 H 1.0920575 38 6 C 92 1 H 1.0778653 39 6 C 93 1 H 1.0800765 42 6 C 94 1 H 1.0790797 43 6 C 95 1 H 1.0766771 44 6 C 96 1 H 1.0887420 44 6 C 97 1 H 1.0860399 44 6 C 98 1 H 1.0874021 47 7 N 99 1 H 1.0129614 (min) 49 6 C 100 1 H 1.0794910 50 6 C 101 1 H 1.0781550 56 6 C 102 1 H 1.0886599 56 6 C 103 1 H 1.0899303 58 6 C 104 1 H 1.0772666 59 6 C 105 1 H 1.0798832 62 6 C 106 1 H 1.0780565 63 6 C 107 1 H 1.0768381 64 6 C 108 1 H 1.0861545 64 6 C 109 1 H 1.0880858 64 6 C 110 1 H 1.0880426 67 7 N 111 1 H 1.0130195 69 6 C 112 1 H 1.0770469 70 6 C 113 1 H 1.0785303 76 6 C 114 1 H 1.0949152 76 6 C 115 1 H 1.0914970 78 6 C 116 1 H 1.0778247 79 6 C 117 1 H 1.0830979 82 6 C 118 1 H 1.0775352 83 6 C 119 1 H 1.0809539 2 42 Mo 120 7 N 1.9473100 120 7 N 121 1 H 1.0197236 120 7 N 122 1 H 1.0184346 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0867072 1.1005275 1.0766771 6 C 6 C 33 1.4025250 1.5333224 1.3789344 1 H 7 N 5 1.0161239 1.0197236 1.0129614 6 C 7 N 21 1.3861430 1.4803861 1.3177299 6 C 8 O 6 1.2130427 1.2196526 1.2061054 7 N 42 Mo 7 2.0481835 2.2318749 1.9172774 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -2.19 8.88 10.76 13.19 18.39 19.84 eigval : 25.93 31.33 33.82 34.83 37.10 40.86 eigval : 41.74 43.66 47.72 51.97 55.39 59.89 eigval : 61.80 65.28 69.46 72.01 76.15 83.78 eigval : 84.37 88.41 94.68 98.39 103.60 104.60 eigval : 107.99 111.03 114.03 119.11 122.50 127.35 eigval : 132.49 137.05 143.76 150.65 163.79 167.40 eigval : 171.35 172.79 174.76 178.88 186.54 194.30 eigval : 196.55 203.67 206.32 217.23 236.44 243.18 eigval : 244.69 251.76 255.23 258.81 266.98 278.08 eigval : 279.43 287.13 297.01 298.50 306.47 307.72 eigval : 313.87 316.04 321.86 336.03 340.84 346.35 eigval : 347.08 358.20 361.59 364.71 366.12 368.18 eigval : 373.51 379.04 379.85 382.06 391.66 392.75 eigval : 414.69 418.33 426.43 429.71 438.63 442.77 eigval : 443.90 462.17 471.55 481.77 482.68 488.80 eigval : 490.84 496.97 510.76 512.42 515.49 523.05 eigval : 531.20 532.24 541.13 547.15 549.05 552.37 eigval : 553.82 556.46 561.60 571.52 572.84 575.30 eigval : 600.10 602.62 603.21 610.52 617.86 619.03 eigval : 624.76 636.18 638.38 640.46 643.85 645.73 eigval : 651.34 664.71 665.94 668.42 673.01 676.41 eigval : 678.61 684.73 695.27 700.65 701.15 709.77 eigval : 717.85 752.41 770.64 775.09 778.21 779.47 eigval : 789.80 795.45 797.39 807.43 810.87 818.76 eigval : 825.87 828.96 832.77 836.97 838.30 854.03 eigval : 862.79 871.43 875.59 875.70 877.50 881.95 eigval : 887.01 893.55 899.88 906.12 907.39 908.06 eigval : 909.97 916.49 921.90 922.96 935.49 941.06 eigval : 952.78 973.37 974.52 975.55 980.52 985.26 eigval : 989.10 992.81 997.08 998.84 1000.10 1001.06 eigval : 1001.92 1004.97 1007.57 1012.50 1019.71 1027.09 eigval : 1032.47 1033.36 1042.61 1047.12 1053.28 1058.16 eigval : 1073.92 1089.95 1094.62 1102.81 1104.78 1114.04 eigval : 1114.98 1119.49 1120.30 1126.95 1129.83 1130.60 eigval : 1146.96 1150.48 1151.33 1161.07 1169.30 1171.47 eigval : 1172.66 1184.68 1186.51 1186.62 1186.96 1190.20 eigval : 1190.87 1192.00 1200.33 1203.74 1207.51 1211.03 eigval : 1218.18 1222.17 1224.21 1227.93 1230.22 1230.62 eigval : 1234.82 1240.84 1257.99 1259.21 1268.73 1270.30 eigval : 1273.24 1277.62 1288.13 1288.71 1293.43 1296.83 eigval : 1299.54 1303.83 1306.90 1319.06 1324.53 1330.85 eigval : 1332.94 1333.73 1334.57 1337.19 1353.31 1361.98 eigval : 1365.31 1370.15 1371.93 1373.81 1385.16 1397.27 eigval : 1404.93 1412.29 1415.83 1419.53 1424.29 1429.78 eigval : 1430.32 1430.64 1434.89 1440.66 1445.23 1445.73 eigval : 1446.76 1450.08 1452.57 1455.64 1458.42 1459.09 eigval : 1461.35 1462.84 1465.59 1466.56 1470.18 1471.92 eigval : 1473.72 1481.80 1493.28 1525.30 1542.99 1546.36 eigval : 1563.60 1565.76 1569.94 1570.98 1572.41 1579.80 eigval : 1582.50 1586.27 1587.31 1591.36 1665.64 1698.93 eigval : 1709.17 1721.12 1729.42 1733.87 2860.65 2889.93 eigval : 2902.73 2904.35 2913.38 2926.22 2939.70 2944.33 eigval : 2946.31 2953.35 2965.50 2971.13 2973.08 2980.20 eigval : 2981.90 2988.19 3009.19 3016.01 3017.52 3018.96 eigval : 3025.12 3028.36 3036.15 3041.48 3044.75 3057.94 eigval : 3068.13 3068.88 3076.26 3080.84 3084.67 3092.97 eigval : 3097.79 3099.06 3102.94 3105.49 3109.20 3110.40 eigval : 3112.36 3113.26 3115.12 3115.85 3131.00 3132.40 eigval : 3133.26 3323.47 3327.15 3349.31 3395.32 3396.66 reduced masses (amu) 1: 13.75 2: 21.49 3: 16.39 4: 18.49 5: 12.85 6: 23.77 7: 13.56 8: 14.14 9: 13.39 10: 12.84 11: 11.86 12: 14.93 13: 13.56 14: 13.70 15: 14.08 16: 15.29 17: 8.65 18: 14.08 19: 14.08 20: 13.35 21: 13.67 22: 12.83 23: 14.23 24: 14.84 25: 13.41 26: 12.07 27: 14.69 28: 14.60 29: 12.49 30: 14.60 31: 13.82 32: 10.42 33: 13.17 34: 14.36 35: 14.16 36: 4.27 37: 2.05 38: 10.66 39: 13.50 40: 14.03 41: 12.37 42: 11.07 43: 13.43 44: 12.38 45: 13.47 46: 13.99 47: 13.59 48: 13.15 49: 14.16 50: 13.29 51: 14.42 52: 12.80 53: 12.79 54: 12.01 55: 15.05 56: 12.05 57: 11.78 58: 13.59 59: 13.43 60: 12.54 61: 17.64 62: 13.11 63: 13.39 64: 13.14 65: 24.03 66: 41.57 67: 16.42 68: 18.37 69: 13.63 70: 12.67 71: 12.44 72: 15.75 73: 19.27 74: 12.61 75: 15.04 76: 9.71 77: 12.90 78: 11.99 79: 16.00 80: 13.55 81: 15.19 82: 11.79 83: 10.98 84: 12.00 85: 12.69 86: 11.44 87: 12.40 88: 12.31 89: 16.01 90: 16.45 91: 12.14 92: 14.41 93: 10.22 94: 9.96 95: 10.04 96: 11.20 97: 10.91 98: 11.07 99: 10.98 100: 12.23 101: 12.38 102: 11.67 103: 11.05 104: 10.18 105: 11.15 106: 11.12 107: 11.39 108: 13.50 109: 10.44 110: 16.78 111: 12.29 112: 11.03 113: 15.89 114: 10.69 115: 11.00 116: 10.48 117: 10.06 118: 11.52 119: 11.11 120: 11.32 121: 12.75 122: 10.46 123: 4.28 124: 11.09 125: 11.42 126: 3.02 127: 11.58 128: 11.84 129: 11.21 130: 11.58 131: 11.43 132: 10.94 133: 10.83 134: 10.77 135: 10.87 136: 10.98 137: 8.67 138: 9.89 139: 11.27 140: 11.32 141: 2.44 142: 11.32 143: 11.37 144: 11.92 145: 10.73 146: 9.89 147: 12.87 148: 12.65 149: 13.07 150: 8.56 151: 7.28 152: 6.22 153: 7.34 154: 6.27 155: 8.07 156: 8.75 157: 4.65 158: 4.91 159: 5.19 160: 8.30 161: 4.30 162: 4.05 163: 3.37 164: 3.33 165: 4.99 166: 3.80 167: 4.05 168: 6.73 169: 3.56 170: 3.51 171: 8.45 172: 8.23 173: 10.32 174: 3.55 175: 3.52 176: 3.62 177: 3.64 178: 11.05 179: 11.40 180: 8.34 181: 7.42 182: 11.73 183: 11.46 184: 11.11 185: 8.62 186: 8.64 187: 11.66 188: 11.70 189: 6.12 190: 5.97 191: 7.04 192: 5.52 193: 7.99 194: 11.01 195: 7.30 196: 6.55 197: 8.09 198: 8.57 199: 7.81 200: 7.69 201: 6.51 202: 8.59 203: 6.70 204: 7.63 205: 9.91 206: 5.54 207: 3.93 208: 7.38 209: 8.97 210: 6.85 211: 7.29 212: 4.74 213: 6.93 214: 6.82 215: 4.30 216: 6.27 217: 5.11 218: 4.29 219: 2.64 220: 4.67 221: 5.42 222: 7.28 223: 7.96 224: 5.31 225: 5.83 226: 5.81 227: 7.17 228: 5.66 229: 6.10 230: 5.96 231: 6.21 232: 7.23 233: 5.88 234: 3.47 235: 4.65 236: 5.34 237: 4.63 238: 5.05 239: 4.19 240: 4.21 241: 5.46 242: 5.10 243: 4.85 244: 5.78 245: 10.14 246: 4.14 247: 6.56 248: 9.54 249: 4.58 250: 8.80 251: 5.03 252: 10.24 253: 8.91 254: 11.12 255: 7.09 256: 5.50 257: 11.65 258: 9.76 259: 11.55 260: 11.93 261: 10.13 262: 10.22 263: 3.16 264: 3.50 265: 10.66 266: 3.22 267: 3.23 268: 3.85 269: 10.82 270: 10.32 271: 9.32 272: 2.10 273: 8.73 274: 9.66 275: 5.96 276: 8.39 277: 2.85 278: 8.25 279: 2.56 280: 6.84 281: 2.04 282: 2.52 283: 3.16 284: 2.16 285: 3.47 286: 8.61 287: 1.74 288: 1.57 289: 1.76 290: 4.77 291: 10.18 292: 8.75 293: 10.07 294: 9.63 295: 2.56 296: 11.22 297: 1.94 298: 11.87 299: 12.11 300: 11.70 301: 11.69 302: 11.78 303: 2.65 304: 11.53 305: 11.65 306: 11.68 307: 11.61 308: 11.57 309: 11.63 310: 11.60 311: 13.33 312: 13.24 313: 13.18 314: 13.21 315: 13.48 316: 13.46 317: 1.86 318: 1.98 319: 1.83 320: 1.58 321: 1.59 322: 1.48 323: 1.73 324: 1.75 325: 1.82 326: 1.75 327: 1.78 328: 1.95 329: 1.73 330: 1.53 331: 1.73 332: 1.65 333: 1.58 334: 1.92 335: 1.81 336: 1.79 337: 1.96 338: 1.48 339: 1.65 340: 1.79 341: 1.48 342: 1.88 343: 1.74 344: 1.74 345: 1.81 346: 1.82 347: 1.81 348: 1.82 349: 1.80 350: 1.84 351: 1.84 352: 1.83 353: 1.83 354: 1.85 355: 1.88 356: 1.82 357: 1.87 358: 1.85 359: 1.87 360: 1.84 361: 1.84 362: 1.71 363: 1.85 364: 1.88 365: 1.83 366: 1.83 IR intensities (km·mol⁻¹) 1: 0.18 2: 1.53 3: 1.48 4: 2.08 5: 0.56 6: 1.33 7: 0.64 8: 0.25 9: 0.50 10: 1.47 11: 0.56 12: 1.32 13: 0.77 14: 1.41 15: 3.55 16: 3.54 17: 6.25 18: 1.38 19: 11.09 20: 1.26 21: 8.76 22: 1.62 23: 3.76 24: 11.82 25: 2.01 26: 1.81 27: 1.79 28: 4.26 29: 6.52 30: 5.89 31: 1.76 32: 3.54 33: 3.82 34: 2.14 35: 5.95 36: 1.20 37: 0.22 38: 1.15 39: 3.22 40: 4.76 41: 1.89 42: 0.06 43: 3.52 44: 2.62 45: 3.09 46: 8.54 47: 2.88 48: 4.05 49: 9.63 50: 1.62 51: 0.49 52: 3.04 53: 3.21 54: 3.44 55: 5.47 56: 0.39 57: 4.38 58: 0.65 59: 0.50 60: 0.45 61: 3.35 62: 2.26 63: 0.90 64: 0.23 65: 5.33 66: 5.07 67: 9.00 68: 11.20 69: 6.03 70: 7.28 71: 1.96 72: 2.90 73: 1.45 74: 0.58 75: 2.20 76: 14.65 77: 36.71 78: 6.44 79: 5.90 80: 9.14 81: 11.44 82: 4.02 83: 9.32 84: 3.39 85: 0.95 86: 0.23 87: 3.93 88: 7.60 89: 4.63 90: 7.93 91: 12.67 92: 13.67 93: 1.57 94: 3.46 95: 4.56 96: 13.43 97: 3.78 98: 0.99 99: 12.18 100: 33.66 101: 56.15 102: 30.01 103: 2.38 104: 18.24 105: 9.75 106: 1.60 107: 5.12 108: 35.44 109: 3.22 110: 72.14 111: 31.84 112: 19.27 113: 36.51 114: 31.89 115: 60.12 116: 43.04 117: 25.56 118: 17.74 119: 13.20 120: 13.59 121: 47.02 122: 5.11 123: 36.14 124: 35.97 125: 3.71 126: 43.45 127: 6.06 128: 5.49 129: 16.54 130: 0.81 131: 4.26 132: 16.43 133: 14.85 134: 56.56 135: 27.74 136: 31.40 137: 42.66 138: 45.64 139: 16.86 140: 27.90 141:146.58 142: 8.79 143: 8.98 144: 4.96 145: 11.42 146: 13.36 147: 40.11 148: 39.06 149: 67.67 150: 26.02 151: 46.28 152: 56.03 153: 17.25 154: 26.30 155: 11.42 156: 9.58 157: 41.37 158: 65.16 159: 70.78 160: 2.21 161: 1.92 162: 1.97 163: 1.74 164: 1.00 165: 10.86 166: 3.39 167: 5.73 168: 3.22 169: 0.44 170: 0.69 171: 4.69 172: 16.93 173: 2.65 174: 1.00 175: 3.01 176: 0.47 177: 0.12 178: 26.06 179: 14.17 180: 15.22 181: 14.25 182: 66.65 183: 11.81 184: 57.68 185: 74.62 186: 19.56 187: 3.52 188: 8.95 189: 22.94 190: 11.07 191: 69.65 192: 26.73 193: 79.77 194: 17.06 195: 15.01 196: 15.14 197: 3.74 198: 26.45 199: 54.53 200: 35.96 201: 8.92 202: 62.85 203: 2.76 204: 1.08 205: 41.77 206: 16.33 207: 29.17 208: 20.69 209:161.15 210: 10.65 211: 1.56 212: 9.55 213:159.06 214: 7.37 215: 61.54 216: 66.07 217: 11.01 218: 24.03 219: 2.42 220: 7.59 221:140.23 222:110.42 223:154.25 224: 63.76 225:308.09 226: 1.40 227:342.84 228:205.66 229: 6.06 230: 5.87 231: 18.64 232: 17.78 233: 32.12 234: 6.97 235: 83.51 236:127.75 237: 69.97 238: 11.39 239: 84.45 240: 9.41 241: 71.09 242: 33.18 243: 14.70 244: 0.91 245:211.96 246: 6.91 247:122.98 248: 63.88 249: 13.01 250:255.78 251: 14.29 252: 6.92 253: 10.49 254: 7.56 255: 15.65 256: 10.28 257: 0.74 258: 43.99 259: 4.35 260: 76.04 261: 60.49 262: 22.09 263: 1.71 264: 1.40 265:170.04 266: 65.82 267: 88.39 268:200.07 269:429.87 270:318.66 271:221.34 272: 17.87 273:130.44 274: 39.27 275:130.49 276: 64.67 277: 5.28 278:753.46 279: 4.10 280: 11.93 281: 6.77 282: 62.34 283: 6.54 284: 9.17 285: 33.41 286: 8.08 287: 8.64 288: 11.64 289: 2.94 290: 44.50 291:236.43 292:169.29 293:367.82 294:487.75 295: 74.64 296:208.74 297: 8.54 298: 20.79 299: 5.67 300: 28.03 301: 65.24 302:212.52 303:213.48 304: 18.08 305: 34.03 306:437.78 307:123.34 308:656.57 309: 33.62 310: 30.85 311:562.48 312:523.67 313:749.52 314:664.39 315:934.28 316:483.39 317: 11.81 318: 32.57 319: 14.23 320: 43.41 321: 10.02 322: 14.72 323: 15.56 324: 41.70 325: 0.77 326: 24.25 327: 0.39 328: 18.59 329: 9.41 330: 9.80 331: 4.60 332: 12.08 333: 6.09 334: 7.03 335: 2.50 336: 8.24 337: 5.95 338: 4.37 339: 7.24 340: 49.82 341: 8.42 342: 17.52 343: 6.58 344: 7.17 345: 9.14 346: 6.27 347: 3.04 348: 11.74 349: 6.19 350: 14.68 351: 53.79 352: 11.35 353: 9.71 354: 19.18 355: 8.43 356: 5.61 357: 9.04 358: 15.42 359: 13.18 360: 6.76 361: 2.53 362:179.74 363:437.04 364: 46.97 365: 46.06 366:101.05 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 2.1914954918895146 ................................................... : SETUP : :.................................................: : # frequencies 360 : : # 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 2.19 -3.28783 ( 0.00%) -1.98293 (100.00%) -1.98293 2 8.88 -2.45898 ( 0.10%) -1.56856 ( 99.90%) -1.56944 3 10.76 -2.34501 ( 0.21%) -1.51157 ( 99.79%) -1.51335 4 13.19 -2.22441 ( 0.48%) -1.45126 ( 99.52%) -1.45499 5 18.39 -2.02752 ( 1.80%) -1.35277 ( 98.20%) -1.36490 6 19.84 -1.98262 ( 2.42%) -1.33031 ( 97.58%) -1.34610 7 25.93 -1.82425 ( 6.75%) -1.25104 ( 93.25%) -1.28972 8 31.33 -1.71234 ( 13.36%) -1.19500 ( 86.64%) -1.26412 9 33.82 -1.66720 ( 17.31%) -1.17238 ( 82.69%) -1.25801 10 34.83 -1.64983 ( 19.05%) -1.16368 ( 80.95%) -1.25630 11 37.10 -1.61246 ( 23.26%) -1.14494 ( 76.74%) -1.25369 12 40.86 -1.55549 ( 30.83%) -1.11638 ( 69.17%) -1.25177 13 41.74 -1.54287 ( 32.69%) -1.11005 ( 67.31%) -1.25152 14 43.66 -1.51625 ( 36.77%) -1.09669 ( 63.23%) -1.25097 15 47.72 -1.46378 ( 45.35%) -1.07035 ( 54.65%) -1.24879 16 51.97 -1.41353 ( 53.86%) -1.04510 ( 46.14%) -1.24352 17 55.39 -1.37597 ( 60.10%) -1.02622 ( 39.90%) -1.23641 18 59.89 -1.32995 ( 67.31%) -1.00306 ( 32.69%) -1.22309 19 61.80 -1.31154 ( 70.00%) -0.99379 ( 30.00%) -1.21622 20 65.28 -1.27936 ( 74.39%) -0.97757 ( 25.61%) -1.20207 21 69.46 -1.24290 ( 78.83%) -0.95918 ( 21.17%) -1.18283 22 72.01 -1.22173 ( 81.14%) -0.94849 ( 18.86%) -1.17019 23 76.15 -1.18895 ( 84.33%) -0.93193 ( 15.67%) -1.14867 24 83.78 -1.13309 ( 88.74%) -0.90365 ( 11.26%) -1.10726 25 84.37 -1.12897 ( 89.02%) -0.90156 ( 10.98%) -1.10400 26 88.41 -1.10163 ( 90.72%) -0.88769 ( 9.28%) -1.08177 27 94.68 -1.06170 ( 92.78%) -0.86740 ( 7.22%) -1.04768 28 98.39 -1.03935 ( 93.75%) -0.85602 ( 6.25%) -1.02789 29 103.60 -1.00938 ( 94.85%) -0.84074 ( 5.15%) -1.00070 30 104.60 -1.00380 ( 95.04%) -0.83789 ( 4.96%) -0.99556 31 107.99 -0.98528 ( 95.61%) -0.82843 ( 4.39%) -0.97839 32 111.03 -0.96922 ( 96.05%) -0.82021 ( 3.95%) -0.96333 33 114.03 -0.95383 ( 96.43%) -0.81232 ( 3.57%) -0.94879 34 119.11 -0.92865 ( 96.99%) -0.79939 ( 3.01%) -0.92476 35 122.50 -0.91251 ( 97.30%) -0.79110 ( 2.70%) -0.90923 36 127.35 -0.89019 ( 97.68%) -0.77959 ( 2.32%) -0.88762 37 132.49 -0.86748 ( 98.01%) -0.76786 ( 1.99%) -0.86550 38 137.05 -0.84813 ( 98.26%) -0.75784 ( 1.74%) -0.84656 39 143.76 -0.82089 ( 98.56%) -0.74369 ( 1.44%) -0.81977 40 150.65 -0.79427 ( 98.80%) -0.72981 ( 1.20%) -0.79350 41 163.79 -0.74703 ( 99.14%) -0.70504 ( 0.86%) -0.74667 42 167.40 -0.73478 ( 99.21%) -0.69858 ( 0.79%) -0.73450 43 171.35 -0.72172 ( 99.28%) -0.69168 ( 0.72%) -0.72151 44 172.79 -0.71701 ( 99.30%) -0.68919 ( 0.70%) -0.71682 45 174.76 -0.71068 ( 99.33%) -0.68583 ( 0.67%) -0.71051 46 178.88 -0.69770 ( 99.39%) -0.67893 ( 0.61%) -0.69758 47 186.54 -0.67440 ( 99.49%) -0.66651 ( 0.51%) -0.67436 48 194.30 -0.65187 ( 99.56%) -0.65443 ( 0.44%) -0.65188 49 196.55 -0.64555 ( 99.58%) -0.65103 ( 0.42%) -0.64557 50 203.67 -0.62603 ( 99.64%) -0.64049 ( 0.36%) -0.62608 51 206.32 -0.61897 ( 99.66%) -0.63666 ( 0.34%) -0.61903 52 217.23 -0.59096 ( 99.72%) -0.62139 ( 0.28%) -0.59104 53 236.44 -0.54548 ( 99.80%) -0.59629 ( 0.20%) -0.54558 54 243.18 -0.53055 ( 99.82%) -0.58796 ( 0.18%) -0.53065 55 244.69 -0.52728 ( 99.83%) -0.58612 ( 0.17%) -0.52738 56 251.76 -0.51229 ( 99.84%) -0.57769 ( 0.16%) -0.51240 57 255.23 -0.50511 ( 99.85%) -0.57363 ( 0.15%) -0.50521 58 258.81 -0.49785 ( 99.86%) -0.56951 ( 0.14%) -0.49794 59 266.98 -0.48171 ( 99.88%) -0.56030 ( 0.12%) -0.48181 60 278.08 -0.46078 ( 99.90%) -0.54824 ( 0.10%) -0.46088 61 279.43 -0.45831 ( 99.90%) -0.54680 ( 0.10%) -0.45840 62 287.13 -0.44448 ( 99.91%) -0.53874 ( 0.09%) -0.44457 63 297.01 -0.42745 ( 99.92%) -0.52872 ( 0.08%) -0.42754 64 298.50 -0.42495 ( 99.92%) -0.52724 ( 0.08%) -0.42503 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.372E+35 41419.674 242.384 266.258 ROT 0.243E+09 888.752 2.981 41.352 INT 0.905E+43 42308.427 245.365 307.609 TR 0.337E+29 1481.254 4.968 46.751 TOT 43789.6806 250.3332 354.3602 1482.6431 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.697833E-01 0.992582E+00 0.168368E+00 0.824215E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -206.740883959589 Eh :: ::.................................................:: :: total energy -207.565098459845 Eh :: :: zero point energy 0.922799174748 Eh :: :: G(RRHO) w/o ZPVE -0.098584674492 Eh :: :: G(RRHO) contrib. 0.824214500256 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -207.565098459845 Eh | | TOTAL ENTHALPY -206.572515987086 Eh | | TOTAL FREE ENERGY -206.740883959589 Eh | | GRADIENT NORM 0.000468367845 Eh/α | | HOMO-LUMO GAP 0.348133144272 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:35.939 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 26.339 sec * cpu-time: 0 d, 0 h, 16 min, 4.112 sec * ratio c/w: 11.167 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.472 sec * cpu-time: 0 d, 0 h, 0 min, 5.613 sec * ratio c/w: 11.879 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 36.244 sec * cpu-time: 0 d, 0 h, 6 min, 38.645 sec * ratio c/w: 10.999 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 48.103 sec * cpu-time: 0 d, 0 h, 9 min, 17.183 sec * ratio c/w: 11.583 speedup