----------------------------------------------------------- | ===================== | | 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 12:27:54.411 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node318 coordinate file : orca.xyz omp threads : 12 ######################################################################## [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 262 : : # atomic orbitals 261 : : # shells 149 : : # electrons 286 : : 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 -163.0049002 -0.163005E+03 0.637E+00 1.14 0.0 T 2 -162.5935707 0.411329E+00 0.591E+00 0.39 1.0 T 3 -164.5639727 -0.197040E+01 0.273E+00 1.43 1.0 T 4 -164.5500436 0.139292E-01 0.198E+00 1.51 1.0 T 5 -164.6070888 -0.570452E-01 0.696E-01 1.34 1.0 T 6 -164.6119245 -0.483571E-02 0.508E-01 1.32 1.0 T 7 -164.6128206 -0.896068E-03 0.167E-01 1.33 1.0 T 8 -164.6130999 -0.279271E-03 0.517E-02 1.34 1.0 T 9 -164.6130819 0.179520E-04 0.488E-02 1.33 1.0 T 10 -164.6131318 -0.498701E-04 0.204E-02 1.33 1.0 T 11 -164.6131361 -0.434480E-05 0.108E-02 1.33 1.0 T 12 -164.6131378 -0.169967E-05 0.390E-03 1.33 2.6 T 13 -164.6131378 -0.307443E-08 0.350E-03 1.33 2.9 T 14 -164.6131380 -0.124259E-06 0.120E-03 1.33 8.6 T 15 -164.6131380 -0.229644E-07 0.626E-04 1.33 16.5 T 16 -164.6131380 -0.101087E-07 0.257E-04 1.33 40.2 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7553256 -20.5535 ... ... ... ... 137 2.0000 -0.4176556 -11.3650 138 2.0000 -0.4154643 -11.3054 139 2.0000 -0.4134135 -11.2496 140 2.0000 -0.4104140 -11.1679 141 2.0000 -0.4066571 -11.0657 142 2.0000 -0.4023644 -10.9489 143 2.0000 -0.3877258 -10.5506 (HOMO) 144 -0.3388385 -9.2203 (LUMO) 145 -0.3360004 -9.1430 146 -0.3290403 -8.9536 147 -0.3085229 -8.3953 148 -0.2929790 -7.9724 ... ... ... 261 1.3759296 37.4409 ------------------------------------------------------------- HL-Gap 0.0488874 Eh 1.3303 eV Fermi-level -0.3633057 Eh -9.8861 eV SCC (total) 0 d, 0 h, 0 min, 0.253 sec SCC setup ... 0 min, 0.003 sec ( 1.320%) Dispersion ... 0 min, 0.003 sec ( 1.295%) classical contributions ... 0 min, 0.000 sec ( 0.099%) integral evaluation ... 0 min, 0.011 sec ( 4.432%) iterations ... 0 min, 0.191 sec ( 75.450%) molecular gradient ... 0 min, 0.043 sec ( 16.816%) printout ... 0 min, 0.001 sec ( 0.566%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.832005570340 Eh :: :: total w/o Gsasa/hb -162.787864710897 Eh :: :: gradient norm 0.088406190783 Eh/a0 :: :: HOMO-LUMO gap 1.330292566126 eV :: ::.................................................:: :: SCC energy -164.613137987738 Eh :: :: -> isotropic ES 0.401967930891 Eh :: :: -> anisotropic ES -0.002146070584 Eh :: :: -> anisotropic XC 0.045959830311 Eh :: :: -> dispersion -0.125490286744 Eh :: :: -> Gsolv -0.107139550208 Eh :: :: -> Gelec -0.062998690765 Eh :: :: -> Gsasa -0.048664739315 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.778061608600 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999999 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 282 : : ANC micro-cycles 20 : : degrees of freedom 276 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0063367148846786E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010066 0.010099 0.010193 0.010243 0.010302 0.010361 0.010431 0.010442 0.010593 0.010769 0.010871 Highest eigenvalues 2.092194 2.093564 2.098144 2.113014 2.113747 2.115458 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -164.6131380 -0.164613E+03 0.146E-04 1.33 0.0 T 2 -164.6131380 0.439513E-09 0.272E-04 1.33 38.0 T 3 -164.6131380 -0.733877E-09 0.558E-05 1.33 184.9 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.042 sec * total energy : -162.8320056 Eh change -0.2012001E-08 Eh gradient norm : 0.0884071 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3620590 α lambda -0.1639086E-01 maximum displ.: 0.0979109 α in ANC's #23, #75, #16, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -164.6938685 -0.164694E+03 0.167E-01 1.36 0.0 T 2 -164.6934092 0.459237E-03 0.197E-01 1.38 1.0 T 3 -164.6943458 -0.936533E-03 0.856E-02 1.37 1.0 T 4 -164.6943421 0.371486E-05 0.818E-02 1.37 1.0 T 5 -164.6943981 -0.560542E-04 0.302E-02 1.37 1.0 T 6 -164.6944249 -0.267431E-04 0.853E-03 1.37 1.2 T 7 -164.6944254 -0.509156E-06 0.517E-03 1.37 2.0 T 8 -164.6944256 -0.244119E-06 0.161E-03 1.37 6.4 T 9 -164.6944256 -0.126279E-07 0.911E-04 1.37 11.3 T 10 -164.6944256 -0.104035E-07 0.471E-04 1.37 21.9 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.042 sec * total energy : -162.8435761 Eh change -0.1157053E-01 Eh gradient norm : 0.0363383 Eh/α predicted -0.9281129E-02 ( -19.79%) displ. norm : 0.4534992 α lambda -0.6967749E-02 maximum displ.: 0.1655561 α in ANC's #23, #16, #17, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -164.7421661 -0.164742E+03 0.126E-01 1.37 0.0 T 2 -164.7418601 0.306019E-03 0.148E-01 1.40 1.0 T 3 -164.7425158 -0.655766E-03 0.629E-02 1.39 1.0 T 4 -164.7425304 -0.145964E-04 0.580E-02 1.39 1.0 T 5 -164.7425525 -0.220974E-04 0.240E-02 1.39 1.0 T 6 -164.7425624 -0.992648E-05 0.579E-03 1.39 1.8 T 7 -164.7425625 -0.556827E-07 0.399E-03 1.39 2.6 T 8 -164.7425628 -0.310975E-06 0.112E-03 1.39 9.2 T 9 -164.7425628 -0.694089E-08 0.608E-04 1.39 17.0 T 10 -164.7425628 -0.813765E-08 0.386E-04 1.39 26.7 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.042 sec * total energy : -162.8478647 Eh change -0.4288574E-02 Eh gradient norm : 0.0150036 Eh/α predicted -0.4200374E-02 ( -2.06%) displ. norm : 0.5332088 α lambda -0.4019428E-02 maximum displ.: 0.2195317 α in ANC's #16, #23, #1, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -164.7603151 -0.164760E+03 0.181E-01 1.38 0.0 T 2 -164.7598846 0.430497E-03 0.237E-01 1.39 1.0 T 3 -164.7606038 -0.719185E-03 0.769E-02 1.38 1.0 T 4 -164.7606174 -0.136191E-04 0.677E-02 1.38 1.0 T 5 -164.7606300 -0.126117E-04 0.242E-02 1.38 1.0 T 6 -164.7606374 -0.737984E-05 0.598E-03 1.38 1.7 T 7 -164.7606377 -0.260403E-06 0.318E-03 1.38 3.2 T 8 -164.7606378 -0.100268E-06 0.132E-03 1.38 7.8 T 9 -164.7606378 -0.108355E-07 0.966E-04 1.38 10.7 T 10 -164.7606378 -0.319619E-08 0.529E-04 1.38 19.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.042 sec * total energy : -162.8492743 Eh change -0.1409628E-02 Eh gradient norm : 0.0237887 Eh/α predicted -0.2581100E-02 ( 83.11%) displ. norm : 0.4081275 α lambda -0.3367955E-02 maximum displ.: 0.1839948 α in ANC's #16, #23, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -164.7592947 -0.164759E+03 0.127E-01 1.36 0.0 T 2 -164.7592489 0.458216E-04 0.154E-01 1.37 1.0 T 3 -164.7593844 -0.135508E-03 0.441E-02 1.36 1.0 T 4 -164.7593868 -0.244135E-05 0.261E-02 1.36 1.0 T 5 -164.7593897 -0.289889E-05 0.125E-02 1.36 1.0 T 6 -164.7593906 -0.919380E-06 0.292E-03 1.36 3.5 T 7 -164.7593907 -0.365773E-07 0.257E-03 1.36 4.0 T 8 -164.7593907 -0.307637E-07 0.761E-04 1.36 13.5 T 9 -164.7593907 -0.114602E-08 0.487E-04 1.36 21.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.042 sec * total energy : -162.8517122 Eh change -0.2437872E-02 Eh gradient norm : 0.0142215 Eh/α predicted -0.1964474E-02 ( -19.42%) displ. norm : 0.5550713 α lambda -0.2455233E-02 maximum displ.: 0.2511534 α in ANC's #16, #11, #19, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -164.7529019 -0.164753E+03 0.135E-01 1.34 0.0 T 2 -164.7528094 0.925087E-04 0.181E-01 1.34 1.0 T 3 -164.7529883 -0.178885E-03 0.467E-02 1.33 1.0 T 4 -164.7529853 0.293802E-05 0.366E-02 1.33 1.0 T 5 -164.7529914 -0.603357E-05 0.120E-02 1.33 1.0 T 6 -164.7529924 -0.106004E-05 0.409E-03 1.33 2.5 T 7 -164.7529924 -0.144530E-08 0.316E-03 1.33 3.3 T 8 -164.7529926 -0.123520E-06 0.841E-04 1.33 12.3 T 9 -164.7529926 0.725407E-09 0.694E-04 1.33 14.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.042 sec * total energy : -162.8535974 Eh change -0.1885187E-02 Eh gradient norm : 0.0101726 Eh/α predicted -0.1605854E-02 ( -14.82%) displ. norm : 0.6263372 α lambda -0.1828829E-02 maximum displ.: 0.2816472 α in ANC's #11, #16, #19, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -164.7523386 -0.164752E+03 0.135E-01 1.32 0.0 T 2 -164.7521966 0.142046E-03 0.178E-01 1.31 1.0 T 3 -164.7524479 -0.251331E-03 0.479E-02 1.31 1.0 T 4 -164.7524466 0.133225E-05 0.327E-02 1.30 1.0 T 5 -164.7524528 -0.621440E-05 0.100E-02 1.30 1.0 T 6 -164.7524534 -0.636959E-06 0.623E-03 1.30 1.7 T 7 -164.7524537 -0.275069E-06 0.282E-03 1.30 3.7 T 8 -164.7524537 -0.548499E-07 0.991E-04 1.30 10.4 T 9 -164.7524537 -0.598675E-09 0.766E-04 1.30 13.5 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.042 sec * total energy : -162.8550635 Eh change -0.1466139E-02 Eh gradient norm : 0.0107505 Eh/α predicted -0.1273140E-02 ( -13.16%) displ. norm : 0.6041323 α lambda -0.1448767E-02 maximum displ.: 0.2956455 α in ANC's #11, #19, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -164.7563095 -0.164756E+03 0.125E-01 1.29 0.0 T 2 -164.7562117 0.977992E-04 0.167E-01 1.29 1.0 T 3 -164.7564009 -0.189161E-03 0.460E-02 1.29 1.0 T 4 -164.7564003 0.627880E-06 0.246E-02 1.29 1.0 T 5 -164.7564044 -0.409245E-05 0.107E-02 1.29 1.0 T 6 -164.7564049 -0.545204E-06 0.322E-03 1.29 3.2 T 7 -164.7564049 -0.350731E-07 0.252E-03 1.29 4.1 T 8 -164.7564050 -0.211522E-07 0.115E-03 1.29 8.9 T 9 -164.7564050 -0.598658E-08 0.635E-04 1.29 16.3 T 10 -164.7564050 -0.615100E-08 0.443E-04 1.29 23.3 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.042 sec * total energy : -162.8562140 Eh change -0.1150456E-02 Eh gradient norm : 0.0091377 Eh/α predicted -0.9887767E-03 ( -14.05%) displ. norm : 0.5645437 α lambda -0.1118644E-02 maximum displ.: 0.2895047 α in ANC's #11, #19, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -164.7618339 -0.164762E+03 0.117E-01 1.28 0.0 T 2 -164.7617757 0.582008E-04 0.152E-01 1.28 1.0 T 3 -164.7619110 -0.135314E-03 0.453E-02 1.28 1.0 T 4 -164.7619099 0.114779E-05 0.217E-02 1.28 1.0 T 5 -164.7619140 -0.411796E-05 0.126E-02 1.28 1.0 T 6 -164.7619148 -0.811823E-06 0.277E-03 1.28 3.7 T 7 -164.7619149 -0.420985E-07 0.223E-03 1.28 4.6 T 8 -164.7619149 -0.187768E-07 0.958E-04 1.28 10.8 T 9 -164.7619149 -0.346381E-08 0.445E-04 1.28 23.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.042 sec * total energy : -162.8571054 Eh change -0.8914651E-03 Eh gradient norm : 0.0073392 Eh/α predicted -0.7375843E-03 ( -17.26%) displ. norm : 0.5557349 α lambda -0.9452872E-03 maximum displ.: 0.2874050 α in ANC's #11, #19, #8, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -164.7657605 -0.164766E+03 0.119E-01 1.27 0.0 T 2 -164.7657247 0.358224E-04 0.149E-01 1.27 1.0 T 3 -164.7658202 -0.955474E-04 0.502E-02 1.27 1.0 T 4 -164.7658185 0.170476E-05 0.213E-02 1.27 1.0 T 5 -164.7658232 -0.471150E-05 0.120E-02 1.27 1.0 T 6 -164.7658244 -0.113130E-05 0.245E-03 1.27 4.2 T 7 -164.7658244 -0.250985E-07 0.244E-03 1.27 4.2 T 8 -164.7658245 -0.571818E-07 0.100E-03 1.27 10.3 T 9 -164.7658245 -0.283052E-09 0.793E-04 1.27 13.0 T 10 -164.7658245 -0.466926E-08 0.303E-04 1.27 34.1 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.042 sec * total energy : -162.8578656 Eh change -0.7601652E-03 Eh gradient norm : 0.0073255 Eh/α predicted -0.6186194E-03 ( -18.62%) displ. norm : 0.5607588 α lambda -0.8549989E-03 maximum displ.: 0.2809155 α in ANC's #11, #19, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -164.7681070 -0.164768E+03 0.119E-01 1.26 0.0 T 2 -164.7681043 0.271020E-05 0.140E-01 1.26 1.0 T 3 -164.7681685 -0.642287E-04 0.546E-02 1.26 1.0 T 4 -164.7681676 0.955759E-06 0.204E-02 1.25 1.0 T 5 -164.7681723 -0.470988E-05 0.113E-02 1.25 1.0 T 6 -164.7681734 -0.109753E-05 0.367E-03 1.25 2.8 T 7 -164.7681736 -0.202288E-06 0.311E-03 1.25 3.3 T 8 -164.7681736 -0.734081E-07 0.111E-03 1.25 9.3 T 9 -164.7681736 -0.105410E-08 0.651E-04 1.25 15.8 T 10 -164.7681737 -0.602049E-08 0.345E-04 1.25 29.9 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.042 sec * total energy : -162.8585032 Eh change -0.6376368E-03 Eh gradient norm : 0.0093099 Eh/α predicted -0.5619375E-03 ( -11.87%) displ. norm : 0.5519468 α lambda -0.7072999E-03 maximum displ.: 0.2647111 α in ANC's #8, #11, #19, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -164.7643117 -0.164764E+03 0.125E-01 1.19 0.0 T 2 -164.7642790 0.327273E-04 0.152E-01 1.18 1.0 T 3 -164.7643622 -0.832375E-04 0.575E-02 1.18 1.0 T 4 -164.7643590 0.322529E-05 0.202E-02 1.17 1.0 T 5 -164.7643660 -0.702391E-05 0.115E-02 1.17 1.0 T 6 -164.7643677 -0.169724E-05 0.293E-03 1.17 3.5 T 7 -164.7643677 -0.220973E-07 0.340E-03 1.17 3.0 T 8 -164.7643678 -0.627893E-07 0.842E-04 1.17 12.2 T 9 -164.7643678 -0.596435E-08 0.407E-04 1.17 25.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.043 sec * total energy : -162.8588424 Eh change -0.3391956E-03 Eh gradient norm : 0.0129496 Eh/α predicted -0.4613904E-03 ( 36.02%) displ. norm : 0.3330608 α lambda -0.5909522E-03 maximum displ.: 0.1582796 α in ANC's #8, #11, #16, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -164.7657402 -0.164766E+03 0.683E-02 1.21 0.0 T 2 -164.7657572 -0.169555E-04 0.556E-02 1.20 1.0 T 3 -164.7657639 -0.676157E-05 0.407E-02 1.20 1.0 T 4 -164.7657653 -0.139766E-05 0.186E-02 1.20 1.0 T 5 -164.7657689 -0.353590E-05 0.742E-03 1.20 1.4 T 6 -164.7657691 -0.245941E-06 0.223E-03 1.20 4.6 T 7 -164.7657692 -0.572431E-07 0.139E-03 1.20 7.4 T 8 -164.7657692 -0.103341E-07 0.607E-04 1.20 17.0 T 9 -164.7657692 -0.210514E-08 0.410E-04 1.20 25.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.042 sec * total energy : -162.8591687 Eh change -0.3262548E-03 Eh gradient norm : 0.0084178 Eh/α predicted -0.3282558E-03 ( 0.61%) displ. norm : 0.2397088 α lambda -0.2736546E-03 maximum displ.: 0.1445130 α in ANC's #8, #11, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -164.7652603 -0.164765E+03 0.431E-02 1.19 0.0 T 2 -164.7652611 -0.803158E-06 0.368E-02 1.19 1.0 T 3 -164.7652634 -0.230131E-05 0.272E-02 1.19 1.0 T 4 -164.7652649 -0.150230E-05 0.128E-02 1.19 1.0 T 5 -164.7652658 -0.939067E-06 0.359E-03 1.19 2.9 T 6 -164.7652659 -0.999756E-07 0.197E-03 1.19 5.2 T 7 -164.7652660 -0.398957E-07 0.890E-04 1.19 11.6 T 8 -164.7652660 -0.407303E-08 0.332E-04 1.19 31.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.042 sec * total energy : -162.8593635 Eh change -0.1948132E-03 Eh gradient norm : 0.0084359 Eh/α predicted -0.1446936E-03 ( -25.73%) displ. norm : 0.3306043 α lambda -0.3868641E-03 maximum displ.: 0.2011957 α in ANC's #8, #17, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -164.7648182 -0.164765E+03 0.629E-02 1.18 0.0 T 2 -164.7648179 0.321149E-06 0.571E-02 1.18 1.0 T 3 -164.7648239 -0.606761E-05 0.341E-02 1.18 1.0 T 4 -164.7648239 -0.617251E-08 0.167E-02 1.18 1.0 T 5 -164.7648258 -0.191451E-05 0.406E-03 1.18 2.5 T 6 -164.7648260 -0.167166E-06 0.184E-03 1.18 5.6 T 7 -164.7648260 -0.228098E-07 0.102E-03 1.18 10.2 T 8 -164.7648260 -0.656942E-08 0.394E-04 1.18 26.2 T 9 -164.7648260 -0.922995E-09 0.395E-04 1.18 26.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.042 sec * total energy : -162.8596279 Eh change -0.2643742E-03 Eh gradient norm : 0.0060672 Eh/α predicted -0.2145752E-03 ( -18.84%) displ. norm : 0.3312898 α lambda -0.2691369E-03 maximum displ.: 0.1985202 α in ANC's #8, #17, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -164.7648030 -0.164765E+03 0.614E-02 1.16 0.0 T 2 -164.7648042 -0.115399E-05 0.544E-02 1.16 1.0 T 3 -164.7648101 -0.593662E-05 0.329E-02 1.16 1.0 T 4 -164.7648108 -0.718370E-06 0.136E-02 1.16 1.0 T 5 -164.7648122 -0.134896E-05 0.330E-03 1.16 3.1 T 6 -164.7648123 -0.882737E-07 0.180E-03 1.16 5.7 T 7 -164.7648123 -0.333609E-07 0.899E-04 1.16 11.5 T 8 -164.7648123 -0.387521E-08 0.409E-04 1.16 25.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.043 sec * total energy : -162.8597945 Eh change -0.1666388E-03 Eh gradient norm : 0.0058812 Eh/α predicted -0.1493391E-03 ( -10.38%) displ. norm : 0.2919916 α lambda -0.1656889E-03 maximum displ.: 0.1828310 α in ANC's #8, #11, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -164.7642964 -0.164764E+03 0.489E-02 1.15 0.0 T 2 -164.7642932 0.317097E-05 0.407E-02 1.15 1.0 T 3 -164.7642974 -0.419022E-05 0.305E-02 1.15 1.0 T 4 -164.7643014 -0.404559E-05 0.975E-03 1.15 1.1 T 5 -164.7643022 -0.795124E-06 0.320E-03 1.15 3.2 T 6 -164.7643023 -0.601468E-07 0.115E-03 1.15 9.0 T 7 -164.7643023 -0.942038E-09 0.108E-03 1.15 9.6 T 8 -164.7643023 -0.754571E-08 0.422E-04 1.15 24.5 T 9 -164.7643023 -0.179358E-08 0.332E-04 1.15 31.0 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.042 sec * total energy : -162.8599158 Eh change -0.1213459E-03 Eh gradient norm : 0.0044357 Eh/α predicted -0.8991092E-04 ( -25.91%) displ. norm : 0.3166748 α lambda -0.1835887E-03 maximum displ.: 0.1987304 α in ANC's #8, #7, #17, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -164.7677309 -0.164768E+03 0.529E-02 1.14 0.0 T 2 -164.7677296 0.131456E-05 0.409E-02 1.14 1.0 T 3 -164.7677305 -0.908876E-06 0.327E-02 1.14 1.0 T 4 -164.7677338 -0.329965E-05 0.993E-03 1.14 1.0 T 5 -164.7677347 -0.902223E-06 0.202E-03 1.14 5.1 T 6 -164.7677347 -0.430209E-07 0.133E-03 1.14 7.7 T 7 -164.7677348 -0.312110E-08 0.840E-04 1.14 12.3 T 8 -164.7677348 -0.648603E-08 0.334E-04 1.14 30.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.042 sec * total energy : -162.8600427 Eh change -0.1268345E-03 Eh gradient norm : 0.0046543 Eh/α predicted -0.1010010E-03 ( -20.37%) displ. norm : 0.3369423 α lambda -0.1568299E-03 maximum displ.: 0.2149406 α in ANC's #8, #7, #11, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -164.7675816 -0.164768E+03 0.523E-02 1.14 0.0 T 2 -164.7675791 0.250085E-05 0.429E-02 1.13 1.0 T 3 -164.7675822 -0.310769E-05 0.349E-02 1.13 1.0 T 4 -164.7675873 -0.514538E-05 0.112E-02 1.13 1.0 T 5 -164.7675883 -0.985352E-06 0.288E-03 1.13 3.6 T 6 -164.7675883 -0.404751E-07 0.136E-03 1.13 7.6 T 7 -164.7675884 -0.201483E-07 0.968E-04 1.13 10.7 T 8 -164.7675884 -0.448057E-08 0.535E-04 1.13 19.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.043 sec * total energy : -162.8601485 Eh change -0.1058446E-03 Eh gradient norm : 0.0037899 Eh/α predicted -0.8731987E-04 ( -17.50%) displ. norm : 0.2333578 α lambda -0.1055123E-03 maximum displ.: 0.1498713 α in ANC's #8, #7, #9, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -164.7684453 -0.164768E+03 0.382E-02 1.13 0.0 T 2 -164.7684452 0.135485E-06 0.266E-02 1.13 1.0 T 3 -164.7684439 0.130807E-05 0.249E-02 1.13 1.0 T 4 -164.7684464 -0.250844E-05 0.780E-03 1.13 1.3 T 5 -164.7684469 -0.480471E-06 0.168E-03 1.13 6.1 T 6 -164.7684469 -0.255151E-07 0.970E-04 1.13 10.6 T 7 -164.7684469 -0.739510E-08 0.490E-04 1.13 21.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.8602278 Eh change -0.7929784E-04 Eh gradient norm : 0.0033183 Eh/α predicted -0.5563264E-04 ( -29.84%) displ. norm : 0.2488686 α lambda -0.1037623E-03 maximum displ.: 0.1601896 α in ANC's #8, #9, #7, ... * RMSD in coord.: 0.6462850 α energy gain -0.2822225E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9916486278649949E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010033 0.010105 0.010162 0.010277 0.010316 0.010353 0.010448 0.010491 0.010727 0.010817 0.011271 Highest eigenvalues 2.167820 2.170433 2.170736 2.185223 2.189070 2.191085 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -164.7681920 -0.164768E+03 0.407E-02 1.12 0.0 T 2 -164.7681918 0.136648E-06 0.277E-02 1.12 1.0 T 3 -164.7681899 0.194243E-05 0.275E-02 1.12 1.0 T 4 -164.7681930 -0.310420E-05 0.564E-03 1.12 1.8 T 5 -164.7681933 -0.269682E-06 0.130E-03 1.12 8.0 T 6 -164.7681933 -0.107655E-07 0.852E-04 1.12 12.1 T 7 -164.7681933 -0.615168E-08 0.533E-04 1.12 19.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.042 sec * total energy : -162.8603064 Eh change -0.7855047E-04 Eh gradient norm : 0.0029455 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0481330 α lambda -0.4273982E-04 maximum displ.: 0.0260686 α in ANC's #8, #20, #19, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -164.7679332 -0.164768E+03 0.107E-02 1.12 0.0 T 2 -164.7679334 -0.145390E-06 0.751E-03 1.12 1.4 T 3 -164.7679333 0.326937E-07 0.708E-03 1.12 1.5 T 4 -164.7679335 -0.128891E-06 0.193E-03 1.12 5.3 T 5 -164.7679335 -0.514373E-07 0.687E-04 1.12 15.0 T 6 -164.7679335 -0.246686E-08 0.295E-04 1.12 35.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.042 sec * total energy : -162.8603442 Eh change -0.3787705E-04 Eh gradient norm : 0.0014324 Eh/α predicted -0.2223447E-04 ( -41.30%) displ. norm : 0.2634069 α lambda -0.1124989E-03 maximum displ.: 0.1423832 α in ANC's #8, #20, #19, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -164.7667423 -0.164767E+03 0.562E-02 1.12 0.0 T 2 -164.7667426 -0.313523E-06 0.429E-02 1.12 1.0 T 3 -164.7667418 0.840120E-06 0.397E-02 1.12 1.0 T 4 -164.7667459 -0.415400E-05 0.155E-02 1.12 1.0 T 5 -164.7667474 -0.145472E-05 0.424E-03 1.12 2.4 T 6 -164.7667476 -0.168155E-06 0.165E-03 1.12 6.2 T 7 -164.7667476 -0.300697E-07 0.896E-04 1.12 11.5 T 8 -164.7667476 -0.328336E-08 0.409E-04 1.12 25.2 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.042 sec * total energy : -162.8604089 Eh change -0.6468143E-04 Eh gradient norm : 0.0049710 Eh/α predicted -0.5798528E-04 ( -10.35%) displ. norm : 0.0972349 α lambda -0.7335156E-04 maximum displ.: 0.0511914 α in ANC's #8, #7, #19, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -164.7668255 -0.164767E+03 0.249E-02 1.12 0.0 T 2 -164.7668262 -0.735771E-06 0.226E-02 1.12 1.0 T 3 -164.7668277 -0.142249E-05 0.142E-02 1.12 1.0 T 4 -164.7668277 -0.793752E-07 0.628E-03 1.12 1.6 T 5 -164.7668280 -0.238522E-06 0.380E-03 1.12 2.7 T 6 -164.7668281 -0.104636E-06 0.530E-04 1.12 19.5 T 7 -164.7668281 -0.693859E-09 0.409E-04 1.12 25.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.8604364 Eh change -0.2747235E-04 Eh gradient norm : 0.0042988 Eh/α predicted -0.3702499E-04 ( 34.77%) displ. norm : 0.0418386 α lambda -0.5145161E-04 maximum displ.: 0.0243049 α in ANC's #8, #19, #12, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -164.7675111 -0.164768E+03 0.111E-02 1.12 0.0 T 2 -164.7675112 -0.157479E-06 0.860E-03 1.12 1.2 T 3 -164.7675114 -0.229790E-06 0.600E-03 1.12 1.7 T 4 -164.7675114 0.963286E-08 0.386E-03 1.12 2.7 T 5 -164.7675117 -0.236646E-06 0.136E-03 1.12 7.6 T 6 -164.7675117 -0.148158E-07 0.351E-04 1.12 29.4 T 7 -164.7675117 -0.219501E-08 0.235E-04 1.12 44.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.042 sec * total energy : -162.8604771 Eh change -0.4065862E-04 Eh gradient norm : 0.0019360 Eh/α predicted -0.2577184E-04 ( -36.61%) displ. norm : 0.2059617 α lambda -0.6691511E-04 maximum displ.: 0.1277726 α in ANC's #8, #19, #11, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -164.7677458 -0.164768E+03 0.445E-02 1.12 0.0 T 2 -164.7677453 0.530074E-06 0.320E-02 1.12 1.0 T 3 -164.7677438 0.147505E-05 0.284E-02 1.12 1.0 T 4 -164.7677477 -0.388811E-05 0.974E-03 1.12 1.1 T 5 -164.7677491 -0.143437E-05 0.279E-03 1.12 3.7 T 6 -164.7677492 -0.841697E-07 0.929E-04 1.12 11.1 T 7 -164.7677492 -0.944402E-08 0.624E-04 1.12 16.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.043 sec * total energy : -162.8605325 Eh change -0.5542876E-04 Eh gradient norm : 0.0031453 Eh/α predicted -0.3408854E-04 ( -38.50%) displ. norm : 0.1044182 α lambda -0.2885262E-04 maximum displ.: 0.0650749 α in ANC's #8, #19, #11, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -164.7673947 -0.164767E+03 0.211E-02 1.12 0.0 T 2 -164.7673948 -0.197732E-07 0.138E-02 1.12 1.0 T 3 -164.7673942 0.580672E-06 0.153E-02 1.12 1.0 T 4 -164.7673950 -0.765414E-06 0.196E-03 1.12 5.2 T 5 -164.7673950 -0.431085E-07 0.629E-04 1.12 16.4 T 6 -164.7673950 -0.202994E-08 0.309E-04 1.12 33.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.042 sec * total energy : -162.8605586 Eh change -0.2610181E-04 Eh gradient norm : 0.0026732 Eh/α predicted -0.1458513E-04 ( -44.12%) displ. norm : 0.1955412 α lambda -0.5611098E-04 maximum displ.: 0.1228461 α in ANC's #8, #19, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -164.7669028 -0.164767E+03 0.389E-02 1.12 0.0 T 2 -164.7669032 -0.351121E-06 0.242E-02 1.12 1.0 T 3 -164.7669010 0.213376E-05 0.260E-02 1.12 1.0 T 4 -164.7669035 -0.250229E-05 0.419E-03 1.12 2.5 T 5 -164.7669037 -0.153171E-06 0.126E-03 1.12 8.2 T 6 -164.7669037 -0.780150E-08 0.614E-04 1.12 16.8 T 7 -164.7669037 -0.243080E-08 0.491E-04 1.12 21.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.043 sec * total energy : -162.8606028 Eh change -0.4420958E-04 Eh gradient norm : 0.0011223 Eh/α predicted -0.2912910E-04 ( -34.11%) displ. norm : 0.3027769 α lambda -0.3851225E-04 maximum displ.: 0.1985168 α in ANC's #8, #2, #19, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -164.7661987 -0.164766E+03 0.589E-02 1.11 0.0 T 2 -164.7661994 -0.733683E-06 0.359E-02 1.11 1.0 T 3 -164.7661946 0.486954E-05 0.372E-02 1.11 1.0 T 4 -164.7662001 -0.549109E-05 0.526E-03 1.11 2.0 T 5 -164.7662003 -0.245284E-06 0.169E-03 1.11 6.1 T 6 -164.7662003 -0.108620E-07 0.918E-04 1.11 11.2 T 7 -164.7662003 -0.614071E-08 0.698E-04 1.11 14.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.042 sec * total energy : -162.8606403 Eh change -0.3747464E-04 Eh gradient norm : 0.0023916 Eh/α predicted -0.2004122E-04 ( -46.52%) displ. norm : 0.0752008 α lambda -0.1665509E-04 maximum displ.: 0.0547967 α in ANC's #8, #2, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -164.7668991 -0.164767E+03 0.134E-02 1.11 0.0 T 2 -164.7668992 -0.817435E-07 0.802E-03 1.11 1.3 T 3 -164.7668989 0.274403E-06 0.746E-03 1.11 1.4 T 4 -164.7668992 -0.296527E-06 0.870E-04 1.11 11.9 T 5 -164.7668992 -0.136979E-07 0.509E-04 1.11 20.3 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.042 sec * total energy : -162.8606549 Eh change -0.1460798E-04 Eh gradient norm : 0.0015691 Eh/α predicted -0.8378219E-05 ( -42.65%) displ. norm : 0.1614462 α lambda -0.2668693E-04 maximum displ.: 0.1182992 α in ANC's #8, #1, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -164.7684314 -0.164768E+03 0.285E-02 1.11 0.0 T 2 -164.7684315 -0.152355E-06 0.181E-02 1.11 1.0 T 3 -164.7684296 0.191116E-05 0.203E-02 1.11 1.0 T 4 -164.7684319 -0.228135E-05 0.344E-03 1.11 3.0 T 5 -164.7684320 -0.120757E-06 0.106E-03 1.11 9.8 T 6 -164.7684320 -0.530031E-08 0.436E-04 1.11 23.7 T 7 -164.7684320 -0.132221E-08 0.350E-04 1.11 29.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.042 sec * total energy : -162.8606861 Eh change -0.3120578E-04 Eh gradient norm : 0.0012512 Eh/α predicted -0.1349970E-04 ( -56.74%) displ. norm : 0.1713994 α lambda -0.2316042E-04 maximum displ.: 0.1235505 α in ANC's #8, #1, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -164.7686033 -0.164769E+03 0.300E-02 1.11 0.0 T 2 -164.7686032 0.110985E-06 0.202E-02 1.11 1.0 T 3 -164.7686018 0.133553E-05 0.202E-02 1.11 1.0 T 4 -164.7686038 -0.201159E-05 0.470E-03 1.11 2.2 T 5 -164.7686040 -0.164000E-06 0.961E-04 1.11 10.7 T 6 -164.7686040 -0.407101E-08 0.683E-04 1.11 15.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.042 sec * total energy : -162.8607154 Eh change -0.2928484E-04 Eh gradient norm : 0.0019132 Eh/α predicted -0.1173298E-04 ( -59.93%) displ. norm : 0.1921814 α lambda -0.2613869E-04 maximum displ.: 0.1309507 α in ANC's #8, #1, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -164.7683030 -0.164768E+03 0.333E-02 1.11 0.0 T 2 -164.7683027 0.293357E-06 0.237E-02 1.11 1.0 T 3 -164.7683020 0.739789E-06 0.209E-02 1.11 1.0 T 4 -164.7683038 -0.180649E-05 0.683E-03 1.11 1.5 T 5 -164.7683042 -0.362868E-06 0.116E-03 1.11 8.9 T 6 -164.7683042 -0.677375E-08 0.948E-04 1.11 10.9 T 7 -164.7683042 -0.554340E-08 0.353E-04 1.11 29.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.8607481 Eh change -0.3270244E-04 Eh gradient norm : 0.0014552 Eh/α predicted -0.1328429E-04 ( -59.38%) displ. norm : 0.2951732 α lambda -0.3410419E-04 maximum displ.: 0.1950711 α in ANC's #8, #1, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -164.7677172 -0.164768E+03 0.490E-02 1.10 0.0 T 2 -164.7677167 0.480045E-06 0.339E-02 1.10 1.0 T 3 -164.7677142 0.253820E-05 0.314E-02 1.10 1.0 T 4 -164.7677186 -0.443214E-05 0.957E-03 1.10 1.1 T 5 -164.7677193 -0.756294E-06 0.171E-03 1.10 6.0 T 6 -164.7677194 -0.184375E-07 0.128E-03 1.10 8.1 T 7 -164.7677194 -0.873868E-08 0.575E-04 1.10 17.9 T 8 -164.7677194 -0.221874E-08 0.217E-04 1.10 47.5 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.043 sec * total energy : -162.8607875 Eh change -0.3944963E-04 Eh gradient norm : 0.0012034 Eh/α predicted -0.1771455E-04 ( -55.10%) displ. norm : 0.3298099 α lambda -0.2667656E-04 maximum displ.: 0.2210094 α in ANC's #8, #1, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -164.7662679 -0.164766E+03 0.552E-02 1.10 0.0 T 2 -164.7662681 -0.253494E-06 0.349E-02 1.10 1.0 T 3 -164.7662610 0.717093E-05 0.367E-02 1.10 1.0 T 4 -164.7662692 -0.829084E-05 0.837E-03 1.10 1.2 T 5 -164.7662697 -0.503820E-06 0.184E-03 1.10 5.6 T 6 -164.7662698 -0.163868E-07 0.114E-03 1.10 9.0 T 7 -164.7662698 -0.753894E-08 0.644E-04 1.10 16.0 T 8 -164.7662698 -0.169774E-08 0.213E-04 1.10 48.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.042 sec * total energy : -162.8608140 Eh change -0.2645301E-04 Eh gradient norm : 0.0023285 Eh/α predicted -0.1398387E-04 ( -47.14%) displ. norm : 0.1909293 α lambda -0.2066226E-04 maximum displ.: 0.1269176 α in ANC's #8, #1, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -164.7663586 -0.164766E+03 0.304E-02 1.10 0.0 T 2 -164.7663588 -0.151392E-06 0.187E-02 1.10 1.0 T 3 -164.7663567 0.205358E-05 0.194E-02 1.10 1.0 T 4 -164.7663590 -0.229567E-05 0.335E-03 1.10 3.1 T 5 -164.7663591 -0.838283E-07 0.106E-03 1.09 9.7 T 6 -164.7663591 -0.520285E-08 0.515E-04 1.09 20.0 T 7 -164.7663591 -0.123157E-08 0.404E-04 1.09 25.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.042 sec * total energy : -162.8608291 Eh change -0.1514715E-04 Eh gradient norm : 0.0016434 Eh/α predicted -0.1071188E-04 ( -29.28%) displ. norm : 0.3209561 α lambda -0.2082676E-04 maximum displ.: 0.2143041 α in ANC's #8, #1, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -164.7665757 -0.164767E+03 0.520E-02 1.09 0.0 T 2 -164.7665762 -0.471288E-06 0.311E-02 1.09 1.0 T 3 -164.7665723 0.388812E-05 0.301E-02 1.09 1.0 T 4 -164.7665766 -0.423871E-05 0.213E-03 1.09 4.9 T 5 -164.7665767 -0.132923E-06 0.135E-03 1.09 7.6 T 6 -164.7665767 -0.447776E-08 0.681E-04 1.09 15.2 T 7 -164.7665767 -0.428506E-08 0.378E-04 1.09 27.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.042 sec * total energy : -162.8608494 Eh change -0.2031337E-04 Eh gradient norm : 0.0015453 Eh/α predicted -0.1089163E-04 ( -46.38%) displ. norm : 0.1424617 α lambda -0.1292916E-04 maximum displ.: 0.0849759 α in ANC's #8, #1, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -164.7672947 -0.164767E+03 0.250E-02 1.09 0.0 T 2 -164.7672947 0.767923E-07 0.181E-02 1.09 1.0 T 3 -164.7672945 0.148116E-06 0.161E-02 1.09 1.0 T 4 -164.7672950 -0.527616E-06 0.511E-03 1.09 2.0 T 5 -164.7672952 -0.195333E-06 0.846E-04 1.09 12.2 T 6 -164.7672952 -0.906283E-08 0.479E-04 1.09 21.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.042 sec * total energy : -162.8608634 Eh change -0.1399762E-04 Eh gradient norm : 0.0011357 Eh/α predicted -0.6525717E-05 ( -53.38%) displ. norm : 0.2995605 α lambda -0.1517987E-04 maximum displ.: 0.1897329 α in ANC's #8, #1, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -164.7660858 -0.164766E+03 0.546E-02 1.09 0.0 T 2 -164.7660860 -0.161556E-06 0.362E-02 1.09 1.0 T 3 -164.7660833 0.263724E-05 0.390E-02 1.09 1.0 T 4 -164.7660869 -0.360908E-05 0.695E-03 1.09 1.5 T 5 -164.7660873 -0.336127E-06 0.129E-03 1.09 8.0 T 6 -164.7660873 -0.123533E-07 0.837E-04 1.09 12.3 T 7 -164.7660873 -0.579118E-08 0.787E-04 1.09 13.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.8608722 Eh change -0.8728807E-05 Eh gradient norm : 0.0028802 Eh/α predicted -0.7892900E-05 ( -9.58%) displ. norm : 0.0556317 α lambda -0.1336251E-04 maximum displ.: 0.0255956 α in ANC's #8, #12, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -164.7672791 -0.164767E+03 0.105E-02 1.09 0.0 T 2 -164.7672792 -0.775456E-07 0.926E-03 1.09 1.1 T 3 -164.7672794 -0.194639E-06 0.523E-03 1.09 2.0 T 4 -164.7672793 0.885788E-08 0.231E-03 1.09 4.5 T 5 -164.7672794 -0.521713E-07 0.816E-04 1.09 12.6 T 6 -164.7672794 -0.556949E-08 0.233E-04 1.09 44.2 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.042 sec * total energy : -162.8608806 Eh change -0.8417641E-05 Eh gradient norm : 0.0012382 Eh/α predicted -0.6702550E-05 ( -20.37%) displ. norm : 0.0695145 α lambda -0.7482397E-05 maximum displ.: 0.0321270 α in ANC's #8, #7, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -164.7677489 -0.164768E+03 0.147E-02 1.10 0.0 T 2 -164.7677490 -0.920170E-07 0.106E-02 1.10 1.0 T 3 -164.7677490 0.166898E-07 0.962E-03 1.09 1.1 T 4 -164.7677491 -0.133270E-06 0.240E-03 1.09 4.3 T 5 -164.7677492 -0.600694E-07 0.763E-04 1.09 13.5 T 6 -164.7677492 -0.425976E-08 0.248E-04 1.09 41.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.042 sec * total energy : -162.8608874 Eh change -0.6839856E-05 Eh gradient norm : 0.0008737 Eh/α predicted -0.3750517E-05 ( -45.17%) displ. norm : 0.1083750 α lambda -0.7359401E-05 maximum displ.: 0.0647951 α in ANC's #8, #2, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -164.7678415 -0.164768E+03 0.227E-02 1.09 0.0 T 2 -164.7678416 -0.557902E-07 0.147E-02 1.09 1.0 T 3 -164.7678408 0.803465E-06 0.177E-02 1.09 1.0 T 4 -164.7678418 -0.983271E-06 0.213E-03 1.09 4.8 T 5 -164.7678418 -0.465816E-07 0.863E-04 1.09 12.0 T 6 -164.7678418 -0.335194E-08 0.367E-04 1.09 28.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.042 sec * total energy : -162.8608957 Eh change -0.8262780E-05 Eh gradient norm : 0.0008133 Eh/α predicted -0.3700038E-05 ( -55.22%) displ. norm : 0.1883153 α lambda -0.8574882E-05 maximum displ.: 0.1216578 α in ANC's #8, #2, #1, ... * RMSD in coord.: 0.3446349 α energy gain -0.6678656E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9894177175928710E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010030 0.010093 0.010150 0.010263 0.010324 0.010333 0.010439 0.010445 0.010723 0.010822 0.011265 Highest eigenvalues 2.166270 2.166439 2.168907 2.185654 2.186779 2.190588 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -164.7670896 -0.164767E+03 0.372E-02 1.09 0.0 T 2 -164.7670897 -0.746422E-07 0.236E-02 1.09 1.0 T 3 -164.7670863 0.338684E-05 0.289E-02 1.09 1.0 T 4 -164.7670902 -0.386608E-05 0.520E-03 1.09 2.0 T 5 -164.7670903 -0.106803E-06 0.100E-03 1.09 10.3 T 6 -164.7670903 -0.333037E-08 0.755E-04 1.09 13.7 T 7 -164.7670903 -0.373075E-08 0.422E-04 1.09 24.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.043 sec * total energy : -162.8609025 Eh change -0.6850318E-05 Eh gradient norm : 0.0015722 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0253450 α lambda -0.7952564E-05 maximum displ.: 0.0084763 α in ANC's #25, #15, #9, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -164.7680773 -0.164768E+03 0.673E-03 1.09 0.0 T 2 -164.7680774 -0.935906E-07 0.512E-03 1.09 2.0 T 3 -164.7680775 -0.399800E-07 0.417E-03 1.09 2.5 T 4 -164.7680775 -0.456436E-07 0.227E-03 1.09 4.5 T 5 -164.7680776 -0.637635E-07 0.850E-04 1.09 12.1 T 6 -164.7680776 -0.662607E-08 0.178E-04 1.09 57.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.043 sec * total energy : -162.8609098 Eh change -0.7312467E-05 Eh gradient norm : 0.0006791 Eh/α predicted -0.4161077E-05 ( -43.10%) displ. norm : 0.0547003 α lambda -0.9496870E-05 maximum displ.: 0.0175847 α in ANC's #15, #19, #21, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -164.7687404 -0.164769E+03 0.152E-02 1.10 0.0 T 2 -164.7687405 -0.760491E-07 0.155E-02 1.10 1.0 T 3 -164.7687414 -0.850628E-06 0.799E-03 1.10 1.3 T 4 -164.7687414 0.134280E-07 0.413E-03 1.10 2.5 T 5 -164.7687415 -0.115783E-06 0.199E-03 1.10 5.2 T 6 -164.7687415 -0.364455E-07 0.441E-04 1.10 23.4 T 7 -164.7687415 -0.145340E-08 0.291E-04 1.10 35.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.8609124 Eh change -0.2564176E-05 Eh gradient norm : 0.0019012 Eh/α predicted -0.4755529E-05 ( 85.46%) displ. norm : 0.0590159 α lambda -0.1283021E-04 maximum displ.: 0.0200301 α in ANC's #19, #9, #17, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -164.7682342 -0.164768E+03 0.151E-02 1.10 0.0 T 2 -164.7682342 -0.472712E-07 0.105E-02 1.10 1.0 T 3 -164.7682340 0.232554E-06 0.102E-02 1.10 1.0 T 4 -164.7682344 -0.404762E-06 0.396E-03 1.10 2.6 T 5 -164.7682345 -0.126895E-06 0.119E-03 1.10 8.6 T 6 -164.7682345 -0.125373E-07 0.305E-04 1.10 33.8 T 7 -164.7682345 -0.620275E-09 0.278E-04 1.10 37.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.042 sec * total energy : -162.8609260 Eh change -0.1355920E-04 Eh gradient norm : 0.0011148 Eh/α predicted -0.6426381E-05 ( -52.61%) displ. norm : 0.1066392 α lambda -0.1221129E-04 maximum displ.: 0.0435077 α in ANC's #19, #21, #17, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -164.7671945 -0.164767E+03 0.266E-02 1.10 0.0 T 2 -164.7671946 -0.114667E-06 0.178E-02 1.10 1.0 T 3 -164.7671935 0.107265E-05 0.196E-02 1.10 1.0 T 4 -164.7671950 -0.147919E-05 0.345E-03 1.10 3.0 T 5 -164.7671952 -0.128902E-06 0.137E-03 1.10 7.5 T 6 -164.7671952 -0.102484E-07 0.483E-04 1.10 21.4 T 7 -164.7671952 -0.269520E-08 0.430E-04 1.10 24.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.042 sec * total energy : -162.8609380 Eh change -0.1198795E-04 Eh gradient norm : 0.0012812 Eh/α predicted -0.6138084E-05 ( -48.80%) displ. norm : 0.1272900 α lambda -0.1019066E-04 maximum displ.: 0.0574768 α in ANC's #19, #17, #21, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -164.7665129 -0.164767E+03 0.312E-02 1.10 0.0 T 2 -164.7665130 -0.142491E-06 0.203E-02 1.10 1.0 T 3 -164.7665114 0.162047E-05 0.241E-02 1.10 1.0 T 4 -164.7665134 -0.203533E-05 0.271E-03 1.10 3.8 T 5 -164.7665136 -0.113517E-06 0.111E-03 1.10 9.3 T 6 -164.7665136 -0.566607E-08 0.491E-04 1.10 21.0 T 7 -164.7665136 -0.189738E-08 0.406E-04 1.10 25.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.042 sec * total energy : -162.8609479 Eh change -0.9931658E-05 Eh gradient norm : 0.0021580 Eh/α predicted -0.5134569E-05 ( -48.30%) displ. norm : 0.0884196 α lambda -0.1230953E-04 maximum displ.: 0.0429467 α in ANC's #19, #17, #9, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -164.7664162 -0.164766E+03 0.212E-02 1.11 0.0 T 2 -164.7664162 -0.942906E-07 0.132E-02 1.11 1.0 T 3 -164.7664153 0.903223E-06 0.167E-02 1.11 1.0 T 4 -164.7664164 -0.102340E-05 0.158E-03 1.11 6.5 T 5 -164.7664164 -0.439131E-07 0.662E-04 1.11 15.6 T 6 -164.7664164 -0.607315E-09 0.452E-04 1.11 22.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.042 sec * total energy : -162.8609584 Eh change -0.1052903E-04 Eh gradient norm : 0.0022963 Eh/α predicted -0.6213056E-05 ( -40.99%) displ. norm : 0.2134674 α lambda -0.3327240E-04 maximum displ.: 0.1059144 α in ANC's #19, #12, #17, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -164.7666154 -0.164767E+03 0.494E-02 1.11 0.0 T 2 -164.7666160 -0.603321E-06 0.301E-02 1.11 1.0 T 3 -164.7666097 0.627528E-05 0.370E-02 1.11 1.0 T 4 -164.7666165 -0.678129E-05 0.394E-03 1.11 2.6 T 5 -164.7666168 -0.262938E-06 0.165E-03 1.11 6.2 T 6 -164.7666168 -0.671233E-08 0.102E-03 1.11 10.1 T 7 -164.7666168 -0.143690E-07 0.536E-04 1.11 19.2 T 8 -164.7666168 -0.165471E-08 0.236E-04 1.11 43.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -162.8609817 Eh change -0.2329566E-04 Eh gradient norm : 0.0027390 Eh/α predicted -0.1739620E-04 ( -25.32%) displ. norm : 0.1370338 α lambda -0.2163576E-04 maximum displ.: 0.0663042 α in ANC's #19, #11, #12, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -164.7673608 -0.164767E+03 0.298E-02 1.11 0.0 T 2 -164.7673612 -0.377632E-06 0.179E-02 1.11 1.0 T 3 -164.7673578 0.335408E-05 0.200E-02 1.11 1.0 T 4 -164.7673614 -0.353007E-05 0.286E-03 1.11 3.6 T 5 -164.7673615 -0.177459E-06 0.127E-03 1.11 8.1 T 6 -164.7673615 -0.678884E-08 0.580E-04 1.11 17.8 T 7 -164.7673615 -0.383213E-08 0.349E-04 1.11 29.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.8609979 Eh change -0.1622762E-04 Eh gradient norm : 0.0021901 Eh/α predicted -0.1102134E-04 ( -32.08%) displ. norm : 0.1768293 α lambda -0.2278687E-04 maximum displ.: 0.0821272 α in ANC's #19, #11, #12, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -164.7679415 -0.164768E+03 0.388E-02 1.12 0.0 T 2 -164.7679422 -0.625908E-06 0.231E-02 1.12 1.0 T 3 -164.7679385 0.362143E-05 0.202E-02 1.12 1.0 T 4 -164.7679424 -0.382972E-05 0.346E-03 1.12 3.0 T 5 -164.7679427 -0.342540E-06 0.142E-03 1.12 7.3 T 6 -164.7679427 -0.835894E-08 0.808E-04 1.12 12.8 T 7 -164.7679427 -0.675189E-08 0.540E-04 1.12 19.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.8610139 Eh change -0.1593779E-04 Eh gradient norm : 0.0023262 Eh/α predicted -0.1175340E-04 ( -26.25%) displ. norm : 0.1067191 α lambda -0.2948318E-04 maximum displ.: 0.0554502 α in ANC's #11, #12, #19, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -164.7701043 -0.164770E+03 0.204E-02 1.12 0.0 T 2 -164.7701055 -0.121774E-05 0.171E-02 1.13 1.0 T 3 -164.7701063 -0.750176E-06 0.117E-02 1.12 1.0 T 4 -164.7701062 0.977308E-07 0.414E-03 1.12 2.5 T 5 -164.7701065 -0.361581E-06 0.204E-03 1.12 5.1 T 6 -164.7701066 -0.224671E-07 0.488E-04 1.12 21.1 T 7 -164.7701066 -0.281076E-08 0.366E-04 1.12 28.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.042 sec * total energy : -162.8610175 Eh change -0.3655554E-05 Eh gradient norm : 0.0037624 Eh/α predicted -0.1491056E-04 ( 307.89%) displ. norm : 0.1698592 α lambda -0.2982569E-04 maximum displ.: 0.0745270 α in ANC's #19, #11, #12, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -164.7687637 -0.164769E+03 0.390E-02 1.13 0.0 T 2 -164.7687644 -0.784413E-06 0.233E-02 1.13 1.0 T 3 -164.7687614 0.299566E-05 0.195E-02 1.13 1.0 T 4 -164.7687647 -0.330126E-05 0.325E-03 1.13 3.2 T 5 -164.7687650 -0.249493E-06 0.138E-03 1.13 7.5 T 6 -164.7687650 -0.267804E-08 0.730E-04 1.13 14.1 T 7 -164.7687650 -0.399544E-08 0.377E-04 1.13 27.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.042 sec * total energy : -162.8610336 Eh change -0.1609821E-04 Eh gradient norm : 0.0013508 Eh/α predicted -0.1534539E-04 ( -4.68%) displ. norm : 0.0250992 α lambda -0.4911421E-05 maximum displ.: 0.0106327 α in ANC's #11, #18, #7, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -164.7686411 -0.164769E+03 0.537E-03 1.13 0.0 T 2 -164.7686411 0.134588E-07 0.536E-03 1.13 1.9 T 3 -164.7686412 -0.820493E-07 0.293E-03 1.13 3.5 T 4 -164.7686412 0.295415E-08 0.176E-03 1.13 5.9 T 5 -164.7686412 -0.199151E-07 0.557E-04 1.13 18.5 T 6 -164.7686412 -0.376428E-08 0.156E-04 1.13 66.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.042 sec * total energy : -162.8610389 Eh change -0.5262479E-05 Eh gradient norm : 0.0008485 Eh/α predicted -0.2457928E-05 ( -53.29%) displ. norm : 0.1269055 α lambda -0.7754009E-05 maximum displ.: 0.0625523 α in ANC's #11, #12, #18, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -164.7680744 -0.164768E+03 0.257E-02 1.13 0.0 T 2 -164.7680746 -0.179472E-06 0.183E-02 1.13 1.0 T 3 -164.7680742 0.457330E-06 0.184E-02 1.13 1.0 T 4 -164.7680750 -0.825829E-06 0.550E-03 1.13 1.9 T 5 -164.7680753 -0.275605E-06 0.127E-03 1.13 8.1 T 6 -164.7680753 -0.144651E-07 0.691E-04 1.13 14.9 T 7 -164.7680753 -0.570142E-08 0.478E-04 1.13 21.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -162.8610445 Eh change -0.5577693E-05 Eh gradient norm : 0.0009673 Eh/α predicted -0.3908145E-05 ( -29.93%) displ. norm : 0.0436373 α lambda -0.3248609E-05 maximum displ.: 0.0234384 α in ANC's #11, #7, #12, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -164.7683556 -0.164768E+03 0.874E-03 1.13 0.0 T 2 -164.7683556 -0.285621E-08 0.677E-03 1.13 1.5 T 3 -164.7683557 -0.191865E-07 0.575E-03 1.13 1.8 T 4 -164.7683557 -0.474221E-07 0.130E-03 1.13 7.9 T 5 -164.7683557 -0.309919E-07 0.465E-04 1.13 22.2 T 6 -164.7683557 -0.110199E-08 0.163E-04 1.13 63.3 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.042 sec * total energy : -162.8610476 Eh change -0.3141524E-05 Eh gradient norm : 0.0005688 Eh/α predicted -0.1629658E-05 ( -48.13%) displ. norm : 0.0382871 α lambda -0.2178399E-05 maximum displ.: 0.0188156 α in ANC's #11, #7, #8, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 57 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0290420 Eh -18.2242 kcal/mol total RMSD : 0.8418288 a0 0.4455 Å total power (kW/mol): -1.3377173 (step) -8.4058 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 9.071 sec optimizer setup ... 0 min, 0.001 sec ( 0.013%) model hessian ... 0 min, 0.335 sec ( 3.694%) ANC generation ... 0 min, 0.027 sec ( 0.295%) coordinate transformation ... 0 min, 0.004 sec ( 0.041%) single point calculation ... 0 min, 8.331 sec ( 91.841%) optimization log ... 0 min, 0.263 sec ( 2.899%) hessian update ... 0 min, 0.005 sec ( 0.055%) rational function ... 0 min, 0.023 sec ( 0.256%) ================ final structure: ================ 94 xtb: 6.5.1 (b24c23e) N -1.95555196312870 1.42255427448881 4.81444731655765 Mo -3.65394721728547 2.01912602401149 5.51065667667495 N -5.00692448881151 0.97520480947078 6.34398993251201 C -4.72367741843302 -0.09186115323798 7.28065616253557 C -3.20433708496041 -0.18470192644845 7.43516886915282 N -2.63495305429980 1.15508422449291 7.26131043841612 C -1.18343239009700 1.08385165881394 7.05469926842186 C -0.93638307660508 0.74128235308543 5.59105026943242 C -2.94415602639898 2.02800394994257 8.39782962345688 C -2.77861870161878 3.47742068514728 7.93962241852073 N -3.14358044400559 3.56099481482049 6.53700949434051 H 0.07007722392799 1.07074745294986 5.29435222097621 H -0.99025763577922 -0.34815045646709 5.42616049576979 H -0.75389103186382 2.06697537041291 7.26170957236665 H -0.71874814955155 0.34973076522428 7.72496570961137 H -3.43129371362640 4.11618249760984 8.55041220875085 H -1.74470123760899 3.83391212329845 8.08081561798547 H -3.98734207429882 1.87922889172073 8.68451576310732 H -2.30379989688577 1.80262689056845 9.26075175631378 H -5.12149082475663 -1.05066247040694 6.90971466726663 H -5.20517591134991 0.10676190055012 8.24953821428837 H -2.80457688927814 -0.83029706549357 6.64571085408980 H -2.93203066665559 -0.61091423157542 8.41062467205906 C -2.13718585383862 -3.03502680389811 -2.70142563763998 C -3.35127689204410 -2.81461155638718 -1.85583625042163 O -4.44127285712576 -3.26216352455890 -2.14946839926328 C -3.18590222900988 -2.03087088674196 -0.59167163102140 C -4.10432219264776 -2.27672994176406 0.41348248853851 C -4.06571529990721 -1.61947682219955 1.64399799302743 O -4.99253952992241 -1.92675271176739 2.55098129806739 C -3.04710742412527 -0.66097692044270 1.87099798694136 C -2.98467640376554 0.03489323426859 3.14230431948981 O -3.81143274413761 -0.15392756713745 4.04217324613063 C -1.88897330293575 1.05880977676569 3.41950681430722 C -2.13038771409829 -0.40141326275476 0.83743515651648 C -2.17838760133183 -1.06122386216425 -0.37573651558006 O -1.29783601212208 -0.77693504729187 -1.35706155686457 C -7.14005223461149 11.26266768251951 5.15232187443815 C -7.86622270066878 9.95190259256025 5.12820587747861 O -9.07765318480362 9.91040716748881 4.93712344624825 C -7.09017417276331 8.71381221652549 5.34237690152270 C -5.70660472256520 8.73183871194887 5.53130142953162 C -4.96691504849395 7.57754479360076 5.73895829505366 O -3.62687536986751 7.63562570999830 5.90125758084240 C -5.63439885780224 6.33486782045833 5.78052846916760 C -4.99479311418268 5.02726615841076 6.02044377087198 O -5.66736522534827 4.01436138918231 6.09497682712980 C -3.48181550813166 4.90981324699226 6.14456344610584 C -7.01304422475757 6.31408570819204 5.58584733148078 C -7.75679717891318 7.46692283185289 5.36036616551857 O -9.07413669731193 7.33636686709234 5.16761287115999 C -12.04090924414229 5.82122364117824 5.22064389085815 C -11.65156206848877 5.35847998452828 6.60180063796165 O -12.23277716270001 5.74890973964809 7.59285245128137 C -10.47679562140924 4.44575535742624 6.72506911704560 C -9.64698992789435 4.66713686496905 7.81494814330814 C -8.49596761658707 3.91712811085007 8.03934632795944 O -7.74376200048632 4.22067337633791 9.10529042484513 C -8.16170447694765 2.88528480296484 7.12998022458727 C -6.90326213625612 2.16169132847906 7.30569461375602 O -6.21031875495900 2.29760432322496 8.31141504706645 C -6.41911867764432 1.23064996762087 6.19587060484627 C -9.02268765527759 2.64088624403119 6.05706691209307 C -10.16497659301612 3.39528767454090 5.83882510453714 O -10.93008093681431 3.03428660154134 4.78399764362524 H -1.90034372039702 -2.11023928547614 -3.22452092145842 H -2.33961561936917 -3.81523294648592 -3.43110293768889 H -1.27960021410517 -3.29748669069487 -2.08848663884576 H -4.88384800718505 -3.00291240688128 0.23946736883179 H -4.85180793955877 -1.36824858666531 3.34977143854912 H -0.90467884146435 0.65614555219797 3.15481437095029 H -2.09614373056592 1.93515551499754 2.79137520838383 H -1.36455784267619 0.34395320861915 0.98641171675489 H -0.69661464493734 -0.07092947687575 -1.08031984050405 H -6.64437586911493 11.40180577828397 6.11028811953421 H -6.39424926081090 11.29413930387459 4.36114641223637 H -7.85585950021776 12.06674424281245 4.99922273617649 H -5.18466010401234 9.67619249819068 5.51194681597895 H -3.32521251777181 8.55504787124528 5.85556471238077 H -3.05675387816395 5.14804904518669 5.16052267046705 H -3.10532390424842 5.65301247432888 6.85482311480438 H -7.52694195094339 5.36613982109367 5.61182163308032 H -9.45128207479141 8.23993613740208 5.03129993538919 H -11.21343586424696 5.75308945523808 4.52115129099948 H -12.89971639722671 5.25045833789380 4.86429737689863 H -12.37104991121304 6.85621255074136 5.29217826282134 H -9.89360322921882 5.45474445772822 8.51025195782156 H -6.98329040688362 3.59210434701355 9.12062717395756 H -6.59157429616172 1.71334087251441 5.23128428891138 H -7.00718770841128 0.30014872720740 6.24772663064155 H -8.82846462579838 1.84167409616205 5.36168084171674 H -11.70981075131707 3.59887879259915 4.70867540767627 N -4.31263244827643 2.70488590130348 4.06957065349964 H -4.70503389780296 3.11946500540725 3.22930523493356 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9301 N1-C8=1.4512 N1-C34=1.4431 Mo2-N1=1.9301 Mo2-N3=1.9013 Mo2-N6=2.2022 Mo2-N11=1.9213 Mo2-O33=2.6274 Mo2-N93=1.7265 N3-Mo2=1.9013 N3-C4=1.4478 N3-C62=1.4427 C4-N3=1.4478 C4-C5=1.5300 C4-H20=1.1023 C4-H21=1.1000 C5-C4=1.5300 C5-N6=1.4661 C5-H22=1.0954 C5-H23=1.0988 N6-Mo2=2.2022 N6-C5=1.4661 N6-C7=1.4679 N6-C9=1.4660 C7-N6=1.4679 C7-C8=1.5234 C7-H14=1.0927 C7-H15=1.0973 C8-N1=1.4512 C8-C7=1.5234 C8-H12=1.0998 C8-H13=1.1032 C9-N6=1.4660 C9-C10=1.5291 C9-H18=1.0920 C9-H19=1.0979 C10-C9=1.5291 C10-N11=1.4517 C10-H16=1.0987 C10-H17=1.1027 N11-Mo2=1.9213 N11-C10=1.4517 N11-C48=1.4449 H12-C8=1.0998 H13-C8=1.1032 H14-C7=1.0927 H15-C7=1.0973 H16-C10=1.0987 H17-C10=1.1027 H18-C9=1.0920 H19-C9=1.0979 H20-C4=1.1023 H21-C4=1.1000 H22-C5=1.0954 H23-C5=1.0988 C24-C25=1.4959 C24-H66=1.0886 C24-H67=1.0873 C24-H68=1.0863 C25-C24=1.4959 C25-O26=1.2143 C25-C27=1.4966 O26-C25=1.2143 C27-C25=1.4966 C27-C28=1.3836 C27-C36=1.4149 C28-C27=1.3836 C28-C29=1.3956 C28-H69=1.0795 C29-C28=1.3956 C29-O30=1.3327 C29-C31=1.4170 O30-C29=1.3327 O30-H70=0.9848 C31-C29=1.4170 C31-C32=1.4506 C31-C35=1.4057 C32-C31=1.4506 C32-O33=1.2365 C32-C34=1.5251 O33-Mo2=2.6274 O33-C32=1.2365 C34-N1=1.4431 C34-C32=1.5251 C34-H71=1.0959 C34-H72=1.0979 C35-C31=1.4057 C35-C36=1.3818 C35-H73=1.0790 C36-C27=1.4149 C36-C35=1.3818 C36-O37=1.3488 O37-C36=1.3488 O37-H74=0.9677 C38-C39=1.4987 C38-H75=1.0875 C38-H76=1.0877 C38-H77=1.0874 C39-C38=1.4987 C39-O40=1.2271 C39-C41=1.4768 O40-C39=1.2271 C41-C39=1.4768 C41-C42=1.3965 C41-C50=1.4140 C42-C41=1.3965 C42-C43=1.3866 C42-H78=1.0792 C43-C42=1.3866 C43-O44=1.3511 C43-C45=1.4112 O44-C43=1.3511 O44-H79=0.9687 C45-C43=1.4112 C45-C46=1.4753 C45-C49=1.3925 C46-C45=1.4753 C46-O47=1.2181 C46-C48=1.5226 O47-C46=1.2181 C48-N11=1.4449 C48-C46=1.5226 C48-H80=1.0981 C48-H81=1.0948 C49-C45=1.3925 C49-C50=1.3903 C49-H82=1.0786 C50-C41=1.4140 C50-C49=1.3903 C50-O51=1.3378 O51-C50=1.3378 O51-H83=0.9886 C52-C53=1.5078 C52-H84=1.0857 C52-H85=1.0910 C52-H86=1.0887 C53-C52=1.5078 C53-O54=1.2134 C53-C55=1.4928 O54-C53=1.2134 C55-C53=1.4928 C55-C56=1.3876 C55-C64=1.4093 C56-C55=1.3876 C56-C57=1.3920 C56-H87=1.0792 C57-C56=1.3920 C57-O58=1.3395 C57-C59=1.4154 O58-C57=1.3395 O58-H88=0.9867 C59-C57=1.4154 C59-C60=1.4622 C59-C63=1.3972 C60-C59=1.4622 C60-O61=1.2289 C60-C62=1.5274 O61-C60=1.2289 C62-N3=1.4427 C62-C60=1.5274 C62-H89=1.0923 C62-H90=1.1020 C63-C59=1.3972 C63-C64=1.3862 C63-H91=1.0770 C64-C55=1.4093 C64-C63=1.3862 C64-O65=1.3522 O65-C64=1.3522 O65-H92=0.9656 H66-C24=1.0886 H67-C24=1.0873 H68-C24=1.0863 H69-C28=1.0795 H70-O30=0.9848 H71-C34=1.0959 H72-C34=1.0979 H73-C35=1.0790 H74-O37=0.9677 H75-C38=1.0875 H76-C38=1.0877 H77-C38=1.0874 H78-C42=1.0792 H79-O44=0.9687 H80-C48=1.0981 H81-C48=1.0948 H82-C49=1.0786 H83-O51=0.9886 H84-C52=1.0857 H85-C52=1.0910 H86-C52=1.0887 H87-C56=1.0792 H88-O58=0.9867 H89-C62=1.0923 H90-C62=1.1020 H91-C63=1.0770 H92-O65=0.9656 N93-Mo2=1.7265 N93-H94=1.0158 H94-N93=1.0158 C H Rav=1.0916 sigma=0.0079 Rmin=1.0770 Rmax=1.1032 33 C C Rav=1.4452 sigma=0.0543 Rmin=1.3818 Rmax=1.5300 33 N H Rav=1.0158 sigma=0.0000 Rmin=1.0158 Rmax=1.0158 1 N C Rav=1.4535 sigma=0.0098 Rmin=1.4427 Rmax=1.4679 9 O H Rav=0.9770 sigma=0.0098 Rmin=0.9656 Rmax=0.9886 6 O C Rav=1.2834 sigma=0.0608 Rmin=1.2134 Rmax=1.3522 12 Mo N Rav=1.9363 sigma=0.1525 Rmin=1.7265 Rmax=2.2022 5 Mo O Rav=2.6274 sigma=0.0000 Rmin=2.6274 Rmax=2.6274 1 selected bond angles (degree) -------------------- C8-N1-Mo2=124.76 C34-N1-Mo2=117.85 C34-N1-C8=111.50 N3-Mo2-N1=127.92 N6-Mo2-N1= 76.01 N6-Mo2-N3= 76.43 N11-Mo2-N1=101.95 N11-Mo2-N3=113.30 N11-Mo2-N6= 76.54 O33-Mo2-N1= 66.14 O33-Mo2-N3= 75.42 O33-Mo2-N6= 98.48 O33-Mo2-N11=168.02 N93-Mo2-N1= 99.06 N93-Mo2-N3=108.21 N93-Mo2-N6=174.81 N93-Mo2-N11=103.21 N93-Mo2-O33= 80.74 C4-N3-Mo2=123.30 C62-N3-Mo2=123.67 C62-N3-C4=112.86 C5-C4-N3=107.72 H20-C4-N3=110.66 H20-C4-C5=109.85 H21-C4-N3=110.56 H21-C4-C5=110.90 H21-C4-H20=107.19 N6-C5-C4=108.56 H22-C5-C4=108.99 H22-C5-N6=108.14 H23-C5-C4=111.06 H23-C5-N6=111.32 H23-C5-H22=108.71 C5-N6-Mo2=105.85 C7-N6-Mo2=111.39 C7-N6-C5=110.88 C9-N6-Mo2=106.56 C9-N6-C5=111.73 C9-N6-C7=110.28 C8-C7-N6=107.85 H14-C7-N6=108.57 H14-C7-C8=108.70 H15-C7-N6=111.42 H15-C7-C8=111.58 H15-C7-H14=108.65 C7-C8-N1=107.14 H12-C8-N1=110.96 H12-C8-C7=109.89 H13-C8-N1=110.45 H13-C8-C7=110.96 H13-C8-H12=107.47 C10-C9-N6=108.01 H18-C9-N6=108.90 H18-C9-C10=108.13 H19-C9-N6=111.35 H19-C9-C10=111.53 H19-C9-H18=108.84 N11-C10-C9=108.47 H16-C10-C9=108.67 H16-C10-N11=110.75 H17-C10-C9=111.69 H17-C10-N11=109.93 H17-C10-H16=107.33 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=301.94 N3-Mo2-N1-C34= 92.55 N6-Mo2-N1-C8= 1.91 N6-Mo2-N1-C34=152.51 N11-Mo2-N1-C8= 74.58 N11-Mo2-N1-C34=225.18 O33-Mo2-N1-C8=255.86 O33-Mo2-N1-C34= 46.46 N93-Mo2-N1-C8=180.26 N93-Mo2-N1-C34=330.86 C4-N3-Mo2-N1= 40.14 C4-N3-Mo2-N6=340.35 C4-N3-Mo2-N11=271.74 C4-N3-Mo2-O33= 83.04 C4-N3-Mo2-N93=157.94 C62-N3-Mo2-N1=214.92 C62-N3-Mo2-N6=155.13 C62-N3-Mo2-N11= 86.51 C62-N3-Mo2-O33=257.82 C62-N3-Mo2-N93=332.71 C5-C4-N3-Mo2=359.91 C5-C4-N3-C62=184.62 H20-C4-N3-Mo2=239.81 H20-C4-N3-C62= 64.53 H21-C4-N3-Mo2=121.22 H21-C4-N3-C62=305.94 N6-C5-C4-N3= 31.36 N6-C5-C4-H20=151.96 N6-C5-C4-H21=270.26 H22-C5-C4-N3=273.79 H22-C5-C4-H20= 34.39 H22-C5-C4-H21=152.69 H23-C5-C4-N3=154.05 H23-C5-C4-H20=274.65 H23-C5-C4-H21= 32.95 C5-N6-Mo2-N1=259.63 C5-N6-Mo2-N3= 35.00 C5-N6-Mo2-N11=153.43 C5-N6-Mo2-O33=322.33 C5-N6-Mo2-N93=241.29 C7-N6-Mo2-N1= 20.23 C7-N6-Mo2-N3=155.60 C7-N6-Mo2-N11=274.03 C7-N6-Mo2-O33= 82.93 C7-N6-Mo2-N93= 1.89 C9-N6-Mo2-N1=140.55 C9-N6-Mo2-N3=275.92 C9-N6-Mo2-N11= 34.35 C9-N6-Mo2-O33=203.25 C9-N6-Mo2-N93=122.21 Mo2-N6-C5-C4=315.50 Mo2-N6-C5-H22= 73.61 Mo2-N6-C5-H23=192.97 C7-N6-C5-C4=194.57 C7-N6-C5-H22=312.68 C7-N6-C5-H23= 72.03 C9-N6-C5-C4= 71.11 C9-N6-C5-H22=189.22 C9-N6-C5-H23=308.57 C8-C7-N6-Mo2=323.48 C8-C7-N6-C5= 81.09 C8-C7-N6-C9=205.38 H14-C7-N6-Mo2= 81.09 H14-C7-N6-C5=198.70 H14-C7-N6-C9=322.99 H15-C7-N6-Mo2=200.71 H15-C7-N6-C5=318.31 H15-C7-N6-C9= 82.60 C7-C8-N1-Mo2=337.78 C7-C8-N1-C34=185.58 H12-C8-N1-Mo2=217.82 H12-C8-N1-C34= 65.62 H13-C8-N1-Mo2= 98.75 H13-C8-N1-C34=306.55 N1-C8-C7-N6= 36.39 N1-C8-C7-H14=278.86 N1-C8-C7-H15=159.07 H12-C8-C7-N6=157.03 H12-C8-C7-H14= 39.50 H12-C8-C7-H15=279.71 H13-C8-C7-N6=275.75 H13-C8-C7-H14=158.22 H13-C8-C7-H15= 38.43 C10-C9-N6-Mo2=315.32 C10-C9-N6-C5=200.16 C10-C9-N6-C7= 76.36 H18-C9-N6-Mo2= 72.53 H18-C9-N6-C5=317.36 H18-C9-N6-C7=193.57 H19-C9-N6-Mo2=192.55 H19-C9-N6-C5= 77.38 H19-C9-N6-C7=313.58 N11-C10-C9-N6= 32.62 N11-C10-C9-H18=274.92 N11-C10-C9-H19=155.29 H16-C10-C9-N6=153.10 H16-C10-C9-H18= 35.40 H16-C10-C9-H19=275.77 H17-C10-C9-N6=271.32 H17-C10-C9-H18=153.61 H17-C10-C9-H19= 33.99 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 262 : : # atomic orbitals 261 : : # shells 149 : : # electrons 286 : : 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 -164.7683557 -0.164768E+03 0.144E-04 1.13 0.0 T 2 -164.7683557 0.356039E-09 0.262E-04 1.13 39.4 T 3 -164.7683557 -0.534612E-09 0.461E-05 1.13 224.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7683878 -20.9089 ... ... ... ... 137 2.0000 -0.4147282 -11.2853 138 2.0000 -0.4122388 -11.2176 139 2.0000 -0.4120057 -11.2112 140 2.0000 -0.4109525 -11.1826 141 2.0000 -0.3998242 -10.8798 142 2.0000 -0.3908013 -10.6342 143 2.0000 -0.3787073 -10.3052 (HOMO) 144 -0.3373053 -9.1785 (LUMO) 145 -0.3328832 -9.0582 146 -0.3192775 -8.6880 147 -0.2889902 -7.8638 148 -0.2829136 -7.6985 ... ... ... 261 1.5228694 41.4394 ------------------------------------------------------------- HL-Gap 0.0414020 Eh 1.1266 eV Fermi-level -0.3580108 Eh -9.7420 eV SCC (total) 0 d, 0 h, 0 min, 0.097 sec SCC setup ... 0 min, 0.002 sec ( 2.370%) Dispersion ... 0 min, 0.003 sec ( 2.680%) classical contributions ... 0 min, 0.000 sec ( 0.190%) integral evaluation ... 0 min, 0.011 sec ( 11.492%) iterations ... 0 min, 0.037 sec ( 37.991%) molecular gradient ... 0 min, 0.043 sec ( 43.844%) printout ... 0 min, 0.001 sec ( 1.381%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.861047618708 Eh :: :: total w/o Gsasa/hb -162.818264914173 Eh :: :: gradient norm 0.000567600788 Eh/a0 :: :: HOMO-LUMO gap 1.126605667567 eV :: ::.................................................:: :: SCC energy -164.768355733114 Eh :: :: -> isotropic ES 0.393183366103 Eh :: :: -> anisotropic ES -0.001890824640 Eh :: :: -> anisotropic XC 0.042789545179 Eh :: :: -> dispersion -0.130946092169 Eh :: :: -> Gsolv -0.103812391447 Eh :: :: -> Gelec -0.061029686913 Eh :: :: -> Gsasa -0.047306584406 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.904017881741 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999993 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00057 estimated CPU time 51.52 min estimated wall time 4.30 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 4.58 10.14 15.31 19.92 22.59 25.07 eigval : 26.66 32.14 33.97 39.11 43.94 49.62 eigval : 57.82 60.64 68.07 69.56 76.73 88.16 eigval : 92.08 100.68 102.99 108.21 123.81 134.86 eigval : 148.22 150.94 155.28 167.34 171.62 173.11 eigval : 181.17 184.13 186.34 197.90 200.65 201.77 eigval : 202.26 205.31 215.60 227.30 232.74 238.86 eigval : 250.44 251.79 263.59 285.67 291.16 297.52 eigval : 310.25 315.35 319.99 321.75 339.37 343.90 eigval : 349.00 356.90 364.69 366.32 370.61 377.80 eigval : 385.18 389.99 391.09 395.96 398.45 400.87 eigval : 402.33 406.71 418.01 429.32 434.15 455.14 eigval : 455.69 456.86 459.13 467.09 471.06 474.16 eigval : 477.84 486.08 493.77 502.11 502.75 505.59 eigval : 535.83 545.19 552.57 556.51 557.15 572.83 eigval : 584.04 591.44 600.44 615.85 620.27 626.12 eigval : 633.54 642.52 650.84 653.30 654.26 661.07 eigval : 677.49 686.30 686.95 693.02 696.73 703.82 eigval : 705.78 717.22 717.50 728.89 772.66 773.55 eigval : 779.09 805.35 825.31 838.86 840.97 842.37 eigval : 848.98 852.80 865.40 868.09 874.24 878.27 eigval : 885.25 909.33 917.39 922.87 952.86 954.55 eigval : 958.78 965.92 977.67 981.33 981.88 986.15 eigval : 989.35 997.57 1003.36 1004.03 1007.52 1044.48 eigval : 1047.44 1052.53 1055.84 1059.16 1069.82 1084.23 eigval : 1085.74 1090.47 1095.73 1118.36 1122.83 1129.26 eigval : 1133.78 1135.34 1136.32 1146.78 1148.95 1156.21 eigval : 1157.10 1165.88 1171.64 1180.81 1183.57 1188.50 eigval : 1189.45 1192.94 1193.66 1201.18 1204.08 1209.08 eigval : 1212.38 1217.58 1224.14 1232.18 1235.93 1239.57 eigval : 1242.40 1244.92 1246.05 1248.41 1255.70 1266.52 eigval : 1272.04 1274.97 1306.44 1314.31 1315.50 1324.65 eigval : 1325.32 1329.45 1339.07 1345.30 1345.81 1346.90 eigval : 1349.85 1357.53 1359.13 1359.39 1364.45 1396.88 eigval : 1402.97 1405.53 1413.24 1413.77 1415.47 1429.72 eigval : 1436.53 1437.57 1440.19 1447.07 1448.11 1448.61 eigval : 1450.70 1454.62 1459.10 1460.48 1466.12 1485.38 eigval : 1487.19 1489.51 1518.37 1526.60 1534.16 1588.54 eigval : 1597.58 1599.75 1605.37 1633.32 1646.64 1666.13 eigval : 1695.96 1697.11 2826.71 2830.61 2840.42 2845.81 eigval : 2881.61 2884.96 2888.30 2888.59 2895.61 2900.74 eigval : 2908.91 2917.69 2917.96 2936.68 2945.38 2959.75 eigval : 2977.74 2986.77 2994.88 3022.95 3026.76 3031.44 eigval : 3036.20 3038.65 3044.69 3053.59 3053.93 3057.17 eigval : 3073.98 3099.60 3100.06 3106.22 3107.13 3115.46 eigval : 3123.51 3126.60 3376.86 3456.21 3470.71 3498.62 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7683879 -20.9089 ... ... ... ... 131 2.0000 -0.4370124 -11.8917 132 2.0000 -0.4352317 -11.8433 133 2.0000 -0.4246105 -11.5542 134 2.0000 -0.4232094 -11.5161 135 2.0000 -0.4185715 -11.3899 136 2.0000 -0.4160695 -11.3218 137 2.0000 -0.4147283 -11.2853 138 2.0000 -0.4122389 -11.2176 139 2.0000 -0.4120057 -11.2112 140 2.0000 -0.4109525 -11.1826 141 2.0000 -0.3998243 -10.8798 142 2.0000 -0.3908014 -10.6342 143 2.0000 -0.3787074 -10.3052 (HOMO) 144 -0.3373053 -9.1785 (LUMO) 145 -0.3328832 -9.0582 146 -0.3192776 -8.6880 147 -0.2889903 -7.8638 148 -0.2829136 -7.6985 149 -0.2790917 -7.5945 150 -0.2746686 -7.4741 151 -0.2727756 -7.4226 152 -0.2523246 -6.8661 153 -0.2514277 -6.8417 154 -0.2419277 -6.5832 ... ... ... 261 1.5228695 41.4394 ------------------------------------------------------------- HL-Gap 0.0414020 Eh 1.1266 eV Fermi-level -0.3580108 Eh -9.7420 eV # Z covCN q C6AA α(0) 1 7 N 2.682 -0.251 26.517 7.648 2 42 Mo 5.394 0.698 351.824 38.578 3 7 N 2.680 -0.231 26.065 7.583 4 6 C 3.852 0.011 20.357 6.417 5 6 C 3.861 -0.009 20.700 6.470 6 7 N 3.544 -0.126 23.727 7.235 7 6 C 3.813 -0.016 20.857 6.500 8 6 C 3.826 0.008 20.424 6.431 9 6 C 3.853 -0.021 20.915 6.504 10 6 C 3.847 0.006 20.452 6.433 11 7 N 2.679 -0.233 26.109 7.589 12 1 H 0.923 0.067 2.116 2.275 13 1 H 0.923 0.052 2.295 2.369 14 1 H 0.924 0.088 1.901 2.156 15 1 H 0.924 0.074 2.047 2.238 16 1 H 0.923 0.064 2.149 2.293 17 1 H 0.923 0.060 2.200 2.320 18 1 H 0.924 0.102 1.767 2.079 19 1 H 0.923 0.069 2.096 2.264 20 1 H 0.923 0.058 2.219 2.329 21 1 H 0.923 0.062 2.174 2.306 22 1 H 0.924 0.084 1.939 2.177 23 1 H 0.923 0.069 2.102 2.267 24 6 C 3.754 -0.145 23.365 6.893 25 6 C 2.819 0.248 22.840 7.831 26 8 O 0.858 -0.396 21.594 6.230 27 6 C 2.965 -0.017 28.434 8.746 28 6 C 2.923 -0.043 29.073 8.842 29 6 C 2.842 0.165 24.435 8.101 30 8 O 1.658 -0.372 20.318 6.085 31 6 C 2.964 -0.046 29.127 8.852 32 6 C 2.844 0.223 23.322 7.915 33 8 O 1.086 -0.348 20.556 6.084 34 6 C 3.900 -0.019 20.852 6.491 35 6 C 2.917 -0.076 29.887 8.965 36 6 C 2.839 0.149 24.749 8.153 37 8 O 1.660 -0.371 20.303 6.083 38 6 C 3.754 -0.147 23.389 6.896 39 6 C 2.818 0.241 22.969 7.853 40 8 O 0.858 -0.418 22.035 6.294 41 6 C 2.965 -0.044 29.089 8.847 42 6 C 2.918 -0.070 29.750 8.944 43 6 C 2.839 0.144 24.868 8.172 44 8 O 1.659 -0.378 20.429 6.102 45 6 C 2.965 -0.026 28.660 8.781 46 6 C 2.829 0.233 23.121 7.879 47 8 O 0.894 -0.344 20.570 6.082 48 6 C 3.847 -0.023 20.943 6.509 49 6 C 2.927 -0.048 29.183 8.859 50 6 C 2.841 0.158 24.573 8.124 51 8 O 1.658 -0.394 20.728 6.146 52 6 C 3.753 -0.152 23.492 6.912 53 6 C 2.820 0.244 22.916 7.844 54 8 O 0.858 -0.395 21.576 6.228 55 6 C 2.965 -0.036 28.893 8.817 56 6 C 2.925 -0.046 29.133 8.852 57 6 C 2.843 0.159 24.555 8.121 58 8 O 1.658 -0.395 20.751 6.149 59 6 C 2.964 -0.047 29.163 8.858 60 6 C 2.821 0.242 22.962 7.852 61 8 O 0.858 -0.404 21.762 6.255 62 6 C 3.851 -0.011 20.746 6.478 63 6 C 2.920 -0.059 29.479 8.904 64 6 C 2.840 0.146 24.828 8.166 65 8 O 1.661 -0.386 20.585 6.125 66 1 H 0.925 0.106 1.734 2.059 67 1 H 0.925 0.071 2.071 2.250 68 1 H 0.925 0.086 1.920 2.167 69 1 H 0.926 0.088 1.900 2.156 70 1 H 0.802 0.357 0.572 1.188 71 1 H 0.924 0.090 1.882 2.145 72 1 H 0.923 0.102 1.764 2.077 73 1 H 0.926 0.078 2.004 2.214 74 1 H 0.805 0.331 0.634 1.251 75 1 H 0.925 0.091 1.871 2.139 76 1 H 0.925 0.092 1.859 2.132 77 1 H 0.925 0.076 2.025 2.226 78 1 H 0.926 0.086 1.919 2.166 79 1 H 0.805 0.337 0.620 1.236 80 1 H 0.923 0.106 1.735 2.060 81 1 H 0.924 0.103 1.754 2.071 82 1 H 0.926 0.083 1.948 2.183 83 1 H 0.802 0.351 0.586 1.203 84 1 H 0.925 0.086 1.922 2.168 85 1 H 0.924 0.087 1.908 2.160 86 1 H 0.925 0.086 1.921 2.167 87 1 H 0.926 0.074 2.041 2.234 88 1 H 0.802 0.351 0.587 1.203 89 1 H 0.924 0.101 1.773 2.083 90 1 H 0.923 0.076 2.021 2.223 91 1 H 0.926 0.078 1.997 2.210 92 1 H 0.805 0.330 0.637 1.254 93 7 N 1.717 -0.459 32.978 8.493 94 1 H 0.860 0.175 1.243 1.746 Mol. C6AA /au·bohr⁶ : 108450.759385 Mol. C8AA /au·bohr⁸ : 2907066.532339 Mol. α(0) /au : 513.642908 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 3.335 -- 2 Mo 1.091 34 C 1.015 8 C 0.997 2 42 Mo 7.144 -- 93 N 2.183 11 N 1.119 3 N 1.095 1 N 1.091 6 N 0.367 33 O 0.229 47 O 0.131 3 7 N 3.377 -- 2 Mo 1.095 62 C 1.011 4 C 1.002 4 6 C 3.984 -- 3 N 1.002 5 C 0.987 21 H 0.950 20 H 0.950 5 6 C 3.971 -- 4 C 0.987 6 N 0.973 23 H 0.964 22 H 0.945 6 7 N 3.443 -- 5 C 0.973 9 C 0.970 7 C 0.970 2 Mo 0.367 7 6 C 3.967 -- 8 C 0.992 6 N 0.970 15 H 0.964 14 H 0.951 8 6 C 3.982 -- 1 N 0.997 7 C 0.992 12 H 0.956 13 H 0.949 9 6 C 3.964 -- 10 C 0.989 6 N 0.970 19 H 0.965 18 H 0.941 10 6 C 3.982 -- 11 N 0.997 9 C 0.989 16 H 0.955 17 H 0.949 11 7 N 3.373 -- 2 Mo 1.119 48 C 1.011 10 C 0.997 12 1 H 0.994 -- 8 C 0.956 13 1 H 0.996 -- 8 C 0.949 14 1 H 0.992 -- 7 C 0.951 15 1 H 0.993 -- 7 C 0.964 16 1 H 0.995 -- 10 C 0.955 17 1 H 0.995 -- 10 C 0.949 18 1 H 0.989 -- 9 C 0.941 19 1 H 0.994 -- 9 C 0.965 20 1 H 0.996 -- 4 C 0.950 21 1 H 0.995 -- 4 C 0.950 22 1 H 0.992 -- 5 C 0.945 23 1 H 0.994 -- 5 C 0.964 24 6 C 3.990 -- 25 C 1.025 67 H 0.979 68 H 0.961 66 H 0.935 25 6 C 3.916 -- 26 O 1.806 24 C 1.025 27 C 1.008 26 8 O 2.039 -- 25 C 1.806 27 6 C 3.984 -- 28 C 1.449 36 C 1.257 25 C 1.008 28 6 C 3.984 -- 27 C 1.449 29 C 1.332 69 H 0.959 35 C 0.104 29 6 C 3.948 -- 28 C 1.332 31 C 1.264 30 O 1.165 30 8 O 2.193 -- 29 C 1.165 70 H 0.798 31 6 C 3.976 -- 35 C 1.318 29 C 1.264 32 C 1.129 32 6 C 3.912 -- 33 O 1.632 31 C 1.129 34 C 0.961 33 8 O 2.238 -- 32 C 1.632 2 Mo 0.229 34 6 C 3.986 -- 1 N 1.015 32 C 0.961 71 H 0.941 72 H 0.907 35 6 C 3.983 -- 36 C 1.432 31 C 1.318 73 H 0.956 28 C 0.104 36 6 C 3.950 -- 35 C 1.432 27 C 1.257 37 O 1.107 37 8 O 2.149 -- 36 C 1.107 74 H 0.866 38 6 C 3.990 -- 39 C 1.025 77 H 0.981 75 H 0.952 76 H 0.950 39 6 C 3.914 -- 40 O 1.730 41 C 1.064 38 C 1.025 40 8 O 2.060 -- 39 C 1.730 41 6 C 3.983 -- 42 C 1.373 50 C 1.277 39 C 1.064 42 6 C 3.984 -- 43 C 1.401 41 C 1.373 78 H 0.954 49 C 0.106 43 6 C 3.949 -- 42 C 1.401 45 C 1.273 44 O 1.103 44 8 O 2.146 -- 43 C 1.103 79 H 0.862 45 6 C 3.983 -- 49 C 1.397 43 C 1.273 46 C 1.054 46 6 C 3.913 -- 47 O 1.745 45 C 1.054 48 C 0.963 47 8 O 2.165 -- 46 C 1.745 2 Mo 0.131 48 6 C 3.981 -- 11 N 1.011 46 C 0.963 81 H 0.934 80 H 0.908 49 6 C 3.984 -- 45 C 1.397 50 C 1.359 82 H 0.958 42 C 0.106 50 6 C 3.950 -- 49 C 1.359 41 C 1.277 51 O 1.148 51 8 O 2.164 -- 50 C 1.148 83 H 0.794 52 6 C 3.989 -- 53 C 1.007 84 H 0.974 86 H 0.964 85 H 0.940 53 6 C 3.915 -- 54 O 1.815 55 C 1.013 52 C 1.007 54 8 O 2.043 -- 53 C 1.815 55 6 C 3.984 -- 56 C 1.419 64 C 1.281 53 C 1.013 56 6 C 3.986 -- 55 C 1.419 57 C 1.351 87 H 0.962 63 C 0.106 57 6 C 3.949 -- 56 C 1.351 59 C 1.273 58 O 1.144 58 8 O 2.159 -- 57 C 1.144 88 H 0.796 59 6 C 3.982 -- 63 C 1.357 57 C 1.273 60 C 1.090 60 6 C 3.915 -- 61 O 1.699 59 C 1.090 62 C 0.963 61 8 O 2.077 -- 60 C 1.699 62 6 C 3.987 -- 3 N 1.011 60 C 0.963 90 H 0.929 89 H 0.917 63 6 C 3.986 -- 64 C 1.404 59 C 1.357 91 H 0.959 56 C 0.106 64 6 C 3.948 -- 63 C 1.404 55 C 1.281 65 O 1.100 65 8 O 2.135 -- 64 C 1.100 92 H 0.857 66 1 H 0.988 -- 24 C 0.935 67 1 H 0.994 -- 24 C 0.979 68 1 H 0.992 -- 24 C 0.961 69 1 H 0.992 -- 28 C 0.959 70 1 H 0.872 -- 30 O 0.798 71 1 H 0.991 -- 34 C 0.941 72 1 H 0.987 -- 34 C 0.907 73 1 H 0.993 -- 35 C 0.956 74 1 H 0.890 -- 37 O 0.866 75 1 H 0.992 -- 38 C 0.952 76 1 H 0.991 -- 38 C 0.950 77 1 H 0.994 -- 38 C 0.981 78 1 H 0.992 -- 42 C 0.954 79 1 H 0.886 -- 44 O 0.862 80 1 H 0.987 -- 48 C 0.908 81 1 H 0.989 -- 48 C 0.934 82 1 H 0.993 -- 49 C 0.958 83 1 H 0.876 -- 51 O 0.794 84 1 H 0.993 -- 52 C 0.974 85 1 H 0.992 -- 52 C 0.940 86 1 H 0.992 -- 52 C 0.964 87 1 H 0.994 -- 56 C 0.962 88 1 H 0.876 -- 58 O 0.796 89 1 H 0.989 -- 62 C 0.917 90 1 H 0.992 -- 62 C 0.929 91 1 H 0.993 -- 63 C 0.959 92 1 H 0.891 -- 65 O 0.857 93 7 N 3.376 -- 2 Mo 2.183 94 H 0.921 94 1 H 0.968 -- 93 N 0.921 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -2.525 6.001 9.272 full: -2.170 6.437 9.572 29.833 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -96.632 -42.675 39.907 -28.840 63.777 56.725 q+dip: -107.506 -48.995 53.683 -25.103 62.665 53.823 full: -108.674 -49.203 52.613 -25.660 59.865 56.061 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 830.6902860 center of mass at/Å : -5.3540425 2.8216266 4.9149930 moments of inertia/u·Å² : 0.7609672E+04 0.1932528E+05 0.2035124E+05 rotational constants/cm⁻¹ : 0.2215290E-02 0.8723100E-03 0.8283345E-03 * 85 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9300654 (max) 2 42 Mo 3 7 N 1.9012533 3 7 N 4 6 C 1.4478269 4 6 C 5 6 C 1.5299964 5 6 C 6 7 N 1.4661010 6 7 N 7 6 C 1.4678811 1 7 N 8 6 C 1.4511889 7 6 C 8 6 C 1.5233699 6 7 N 9 6 C 1.4660394 9 6 C 10 6 C 1.5291062 2 42 Mo 11 7 N 1.9212585 10 6 C 11 7 N 1.4517249 8 6 C 12 1 H 1.0997907 8 6 C 13 1 H 1.1031569 7 6 C 14 1 H 1.0926534 7 6 C 15 1 H 1.0973250 10 6 C 16 1 H 1.0986654 10 6 C 17 1 H 1.1027272 9 6 C 18 1 H 1.0920441 9 6 C 19 1 H 1.0979461 4 6 C 20 1 H 1.1023399 4 6 C 21 1 H 1.1000112 5 6 C 22 1 H 1.0953746 5 6 C 23 1 H 1.0987820 25 6 C 26 8 O 1.2143369 27 6 C 28 6 C 1.3835740 28 6 C 29 6 C 1.3955791 29 6 C 30 8 O 1.3326818 29 6 C 31 6 C 1.4169733 32 6 C 33 8 O 1.2365046 1 7 N 34 6 C 1.4431224 31 6 C 35 6 C 1.4057030 27 6 C 36 6 C 1.4148956 35 6 C 36 6 C 1.3818248 36 6 C 37 8 O 1.3487737 39 6 C 40 8 O 1.2271098 41 6 C 42 6 C 1.3965251 42 6 C 43 6 C 1.3865991 43 6 C 44 8 O 1.3510815 43 6 C 45 6 C 1.4112084 46 6 C 47 8 O 1.2181481 11 7 N 48 6 C 1.4448974 45 6 C 49 6 C 1.3924784 41 6 C 50 6 C 1.4140167 49 6 C 50 6 C 1.3903395 50 6 C 51 8 O 1.3377528 53 6 C 54 8 O 1.2134374 55 6 C 56 6 C 1.3875965 56 6 C 57 6 C 1.3920203 57 6 C 58 8 O 1.3394738 57 6 C 59 6 C 1.4154079 60 6 C 61 8 O 1.2288681 3 7 N 62 6 C 1.4427350 59 6 C 63 6 C 1.3971994 55 6 C 64 6 C 1.4093056 63 6 C 64 6 C 1.3862090 64 6 C 65 8 O 1.3521715 24 6 C 66 1 H 1.0885564 24 6 C 67 1 H 1.0872574 24 6 C 68 1 H 1.0862931 28 6 C 69 1 H 1.0794827 30 8 O 70 1 H 0.9847833 34 6 C 71 1 H 1.0959181 34 6 C 72 1 H 1.0979303 35 6 C 73 1 H 1.0790092 37 8 O 74 1 H 0.9677278 38 6 C 75 1 H 1.0875449 38 6 C 76 1 H 1.0877368 38 6 C 77 1 H 1.0873632 42 6 C 78 1 H 1.0791687 44 8 O 79 1 H 0.9687237 48 6 C 80 1 H 1.0980757 48 6 C 81 1 H 1.0947877 49 6 C 82 1 H 1.0785950 51 8 O 83 1 H 0.9885633 52 6 C 84 1 H 1.0856540 52 6 C 85 1 H 1.0910114 52 6 C 86 1 H 1.0887205 56 6 C 87 1 H 1.0791624 58 8 O 88 1 H 0.9867378 62 6 C 89 1 H 1.0923179 62 6 C 90 1 H 1.1019741 63 6 C 91 1 H 1.0770444 65 8 O 92 1 H 0.9656172 (min) 2 42 Mo 93 7 N 1.7265174 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0916491 1.1031569 1.0770444 6 C 6 C 21 1.4171394 1.5299964 1.3818248 6 C 7 N 9 1.4535019 1.4678811 1.4427350 1 H 8 O 6 0.9770255 0.9885633 0.9656172 6 C 8 O 12 1.2833617 1.3521715 1.2134374 7 N 42 Mo 4 1.8697737 1.9300654 1.7265174 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 4.58 10.14 15.31 19.92 22.59 25.07 eigval : 26.66 32.14 33.97 39.11 43.94 49.62 eigval : 57.82 60.64 68.07 69.56 76.73 88.16 eigval : 92.08 100.68 102.99 108.21 123.81 134.86 eigval : 148.22 150.94 155.28 167.34 171.62 173.11 eigval : 181.17 184.13 186.34 197.90 200.65 201.77 eigval : 202.26 205.31 215.60 227.30 232.74 238.86 eigval : 250.44 251.79 263.59 285.67 291.16 297.52 eigval : 310.25 315.35 319.99 321.75 339.37 343.90 eigval : 349.00 356.90 364.69 366.32 370.61 377.80 eigval : 385.18 389.99 391.09 395.96 398.45 400.87 eigval : 402.33 406.71 418.01 429.32 434.15 455.14 eigval : 455.69 456.86 459.13 467.09 471.06 474.16 eigval : 477.84 486.08 493.77 502.11 502.75 505.59 eigval : 535.83 545.19 552.57 556.51 557.15 572.83 eigval : 584.04 591.44 600.44 615.85 620.27 626.12 eigval : 633.54 642.52 650.84 653.30 654.26 661.07 eigval : 677.49 686.30 686.95 693.02 696.73 703.82 eigval : 705.78 717.22 717.50 728.89 772.66 773.55 eigval : 779.09 805.35 825.31 838.86 840.97 842.37 eigval : 848.98 852.80 865.40 868.09 874.24 878.27 eigval : 885.25 909.33 917.39 922.87 952.86 954.55 eigval : 958.78 965.92 977.67 981.33 981.88 986.15 eigval : 989.35 997.57 1003.36 1004.03 1007.52 1044.48 eigval : 1047.44 1052.53 1055.84 1059.16 1069.82 1084.23 eigval : 1085.74 1090.47 1095.73 1118.36 1122.83 1129.26 eigval : 1133.78 1135.34 1136.32 1146.78 1148.95 1156.21 eigval : 1157.10 1165.88 1171.64 1180.81 1183.57 1188.50 eigval : 1189.45 1192.94 1193.66 1201.18 1204.08 1209.08 eigval : 1212.38 1217.58 1224.14 1232.18 1235.93 1239.57 eigval : 1242.40 1244.92 1246.05 1248.41 1255.70 1266.52 eigval : 1272.04 1274.97 1306.44 1314.31 1315.50 1324.65 eigval : 1325.32 1329.45 1339.07 1345.30 1345.81 1346.90 eigval : 1349.85 1357.53 1359.13 1359.39 1364.45 1396.88 eigval : 1402.97 1405.53 1413.24 1413.77 1415.47 1429.72 eigval : 1436.53 1437.57 1440.19 1447.07 1448.11 1448.61 eigval : 1450.70 1454.62 1459.10 1460.48 1466.12 1485.38 eigval : 1487.19 1489.51 1518.37 1526.60 1534.16 1588.54 eigval : 1597.58 1599.75 1605.37 1633.32 1646.64 1666.13 eigval : 1695.96 1697.11 2826.71 2830.61 2840.42 2845.81 eigval : 2881.61 2884.96 2888.30 2888.59 2895.61 2900.74 eigval : 2908.91 2917.69 2917.96 2936.68 2945.38 2959.75 eigval : 2977.74 2986.77 2994.88 3022.95 3026.76 3031.44 eigval : 3036.20 3038.65 3044.69 3053.59 3053.93 3057.17 eigval : 3073.98 3099.60 3100.06 3106.22 3107.13 3115.46 eigval : 3123.51 3126.60 3376.86 3456.21 3470.71 3498.62 reduced masses (amu) 1: 17.70 2: 19.24 3: 20.41 4: 14.18 5: 14.40 6: 23.15 7: 14.09 8: 15.12 9: 15.08 10: 15.38 11: 13.94 12: 13.57 13: 13.63 14: 14.85 15: 12.33 16: 13.97 17: 13.80 18: 16.55 19: 13.22 20: 14.49 21: 13.33 22: 16.71 23: 22.89 24: 12.40 25: 19.83 26: 13.82 27: 15.80 28: 16.92 29: 24.47 30: 15.43 31: 12.32 32: 13.62 33: 12.88 34: 9.99 35: 12.40 36: 9.72 37: 17.36 38: 11.01 39: 14.48 40: 11.74 41: 10.05 42: 7.40 43: 4.11 44: 9.20 45: 14.56 46: 25.68 47: 15.09 48: 15.07 49: 14.24 50: 16.69 51: 21.18 52: 12.21 53: 13.40 54: 12.72 55: 17.56 56: 25.33 57: 12.46 58: 12.84 59: 13.54 60: 14.14 61: 15.39 62: 13.15 63: 13.41 64: 12.59 65: 11.19 66: 11.87 67: 12.88 68: 11.67 69: 11.45 70: 10.26 71: 9.35 72: 10.92 73: 9.30 74: 8.39 75: 13.15 76: 13.29 77: 12.50 78: 7.58 79: 12.18 80: 13.41 81: 13.15 82: 11.82 83: 12.83 84: 3.71 85: 12.86 86: 12.54 87: 11.39 88: 9.20 89: 10.38 90: 11.48 91: 15.79 92: 13.70 93: 10.38 94: 11.72 95: 10.89 96: 10.73 97: 11.11 98: 11.54 99: 10.53 100: 11.07 101: 10.55 102: 9.90 103: 9.83 104: 10.61 105: 7.29 106: 9.34 107: 9.84 108: 10.88 109: 4.83 110: 10.34 111: 10.30 112: 8.39 113: 7.28 114: 11.62 115: 3.82 116: 11.43 117: 11.29 118: 2.78 119: 12.17 120: 12.28 121: 11.74 122: 6.32 123: 4.24 124: 9.87 125: 10.51 126: 6.35 127: 4.78 128: 11.50 129: 4.85 130: 5.20 131: 3.39 132: 3.66 133: 3.59 134: 8.10 135: 7.72 136: 7.62 137: 10.94 138: 10.96 139: 8.27 140: 11.31 141: 6.60 142: 6.17 143: 6.66 144: 7.43 145: 23.58 146: 9.59 147: 8.06 148: 7.06 149: 7.60 150: 6.83 151: 7.92 152: 7.23 153: 8.24 154: 6.89 155: 8.03 156: 9.75 157: 8.15 158: 7.73 159: 7.02 160: 9.19 161: 4.81 162: 7.66 163: 5.69 164: 6.19 165: 9.23 166: 6.83 167: 7.45 168: 4.52 169: 4.90 170: 4.32 171: 6.14 172: 4.97 173: 3.74 174: 6.45 175: 7.30 176: 8.11 177: 7.87 178: 6.82 179: 8.72 180: 9.53 181: 5.39 182: 4.42 183: 8.43 184: 6.49 185: 5.69 186: 4.99 187: 6.03 188: 4.92 189: 6.91 190: 5.23 191: 5.54 192: 6.73 193: 7.22 194: 6.41 195: 11.37 196: 12.00 197: 12.04 198: 4.17 199: 4.06 200: 4.03 201: 4.49 202: 10.17 203: 9.24 204: 7.40 205: 4.04 206: 3.34 207: 3.22 208: 3.50 209: 11.26 210: 2.73 211: 5.48 212: 3.63 213: 10.19 214: 8.28 215: 10.27 216: 2.31 217: 2.15 218: 1.91 219: 3.10 220: 7.02 221: 1.72 222: 6.81 223: 7.02 224: 8.18 225: 2.10 226: 1.97 227: 2.03 228: 1.89 229: 1.87 230: 1.91 231: 11.42 232: 11.55 233: 11.50 234: 12.64 235: 11.81 236: 11.83 237: 12.08 238: 12.98 239: 12.96 240: 13.40 241: 13.34 242: 13.43 243: 1.86 244: 1.83 245: 1.90 246: 1.71 247: 1.58 248: 1.53 249: 1.79 250: 1.75 251: 1.60 252: 1.75 253: 1.73 254: 1.69 255: 1.75 256: 1.66 257: 1.71 258: 1.74 259: 1.72 260: 1.77 261: 1.74 262: 1.81 263: 1.87 264: 1.58 265: 1.64 266: 1.83 267: 1.37 268: 1.98 269: 1.73 270: 1.82 271: 1.89 272: 1.82 273: 1.82 274: 1.83 275: 1.83 276: 1.83 277: 1.87 278: 1.82 279: 1.97 280: 1.86 281: 1.86 282: 1.85 IR intensities (km·mol⁻¹) 1: 1.11 2: 1.10 3: 1.29 4: 1.46 5: 0.36 6: 1.86 7: 0.49 8: 1.40 9: 2.20 10: 1.51 11: 3.14 12: 2.59 13: 3.98 14: 6.82 15: 3.68 16: 2.83 17: 1.79 18: 0.21 19: 4.79 20: 1.43 21: 14.43 22: 1.45 23: 9.00 24: 0.88 25: 11.79 26: 0.55 27: 6.02 28: 6.09 29: 25.03 30: 8.58 31: 1.76 32: 1.31 33: 1.67 34: 2.33 35: 4.74 36: 1.91 37: 2.78 38: 4.38 39: 2.56 40: 0.46 41: 2.59 42: 3.41 43: 3.55 44: 1.64 45: 3.76 46: 1.87 47: 2.28 48: 23.15 49: 3.91 50: 12.00 51: 1.78 52: 16.33 53: 22.60 54: 9.28 55: 7.14 56: 5.83 57: 3.17 58: 5.82 59: 18.95 60: 30.31 61: 24.40 62: 16.42 63: 2.85 64: 8.15 65: 3.39 66: 9.95 67: 28.31 68: 1.92 69: 5.39 70: 3.52 71:102.56 72: 22.62 73: 31.49 74: 30.40 75: 13.27 76: 11.22 77: 8.32 78:129.57 79: 16.33 80: 8.64 81: 20.76 82: 50.60 83: 35.79 84:158.00 85: 8.97 86: 22.33 87: 1.57 88: 10.63 89: 2.89 90: 25.71 91: 78.08 92: 21.97 93: 2.95 94: 19.23 95: 6.53 96: 9.22 97: 4.81 98: 6.45 99: 8.03 100: 69.05 101: 8.16 102: 12.99 103: 24.93 104: 4.79 105: 76.50 106: 0.30 107: 6.90 108: 55.26 109:146.41 110: 10.94 111: 39.07 112: 46.31 113: 38.05 114: 49.73 115:208.70 116: 46.05 117: 34.42 118:167.45 119: 22.52 120: 20.50 121: 41.97 122: 49.52 123: 29.84 124: 62.01 125:111.17 126: 27.53 127: 50.89 128: 51.81 129: 2.40 130: 14.65 131: 9.47 132: 10.86 133: 17.44 134: 22.75 135: 27.15 136: 16.31 137: 72.45 138: 47.97 139: 24.49 140: 8.54 141: 43.53 142: 13.91 143: 29.24 144:105.60 145: 80.04 146: 30.61 147: 33.49 148: 32.19 149: 64.06 150: 1.88 151: 70.84 152: 16.69 153: 15.28 154: 9.80 155: 71.32 156: 37.53 157: 30.40 158: 56.83 159: 15.31 160:119.72 161:294.50 162:144.72 163:315.42 164:239.52 165: 46.57 166: 15.64 167: 14.98 168:857.23 169: 55.16 170: 55.87 171:234.08 172:145.69 173: 6.43 174:149.62 175:104.10 176:124.72 177: 31.61 178: 54.04 179:348.88 180:331.34 181: 82.89 182: 48.18 183:897.29 184:201.83 185: 77.14 186: 11.21 187: 13.10 188:136.65 189:261.59 190: 87.72 191:220.77 192:356.89 193:144.75 194: 72.34 195:221.63 196: 59.90 197: 46.55 198: 8.58 199: 2.43 200: 10.60 201: 0.64 202: 85.89 203: 54.32 204: 20.91 205: 0.81 206: 56.10 207: 78.64 208: 40.39 209: 17.97 210: 43.49 211: 73.15 212: 39.22 213:289.85 214:425.80 215:355.62 216: 34.64 217: 11.13 218: 4.90 219:152.87 220:314.01 221: 23.61 222:630.15 223:213.72 224:353.37 225: 35.09 226: 6.78 227: 4.52 228: 3.92 229: 2.52 230: 1.33 231:112.88 232: 60.22 233: 6.40 234:439.76 235: 22.77 236: 38.29 237:145.21 238:494.69 239:563.73 240:386.91 241:505.46 242:515.79 243: 37.51 244: 55.89 245: 44.39 246: 34.18 247: 66.35 248: 38.70 249: 9.24 250: 17.37 251: 41.80 252: 56.39 253: 64.55 254: 26.25 255: 70.48 256: 11.54 257: 20.67 258: 13.20 259: 9.09 260: 4.56 261: 1.80 262: 1.12 263: 2.28 264: 3.59 265:141.88 266:405.02 267: 7.34 268: 20.33 269: 26.62 270: 4.84 271:491.36 272: 5.90 273: 3.69 274: 1.96 275: 7.81 276: 2.97 277:384.28 278: 1.95 279: 2.15 280:114.54 281: 85.21 282:191.26 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 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 ................................................... : SETUP : :.................................................: : # frequencies 276 : : # 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 4.58 -2.85169 ( 0.01%) -1.76489 ( 99.99%) -1.76496 2 10.14 -2.38042 ( 0.17%) -1.52927 ( 99.83%) -1.53070 3 15.31 -2.13610 ( 0.87%) -1.40708 ( 99.13%) -1.41344 4 19.92 -1.98048 ( 2.46%) -1.32923 ( 97.54%) -1.34522 5 22.59 -1.90590 ( 4.00%) -1.29191 ( 96.00%) -1.31647 6 25.07 -1.84421 ( 5.95%) -1.26103 ( 94.05%) -1.29570 7 26.66 -1.80776 ( 7.48%) -1.24278 ( 92.52%) -1.28506 8 32.14 -1.69730 ( 14.58%) -1.18746 ( 85.42%) -1.26181 9 33.97 -1.66461 ( 17.56%) -1.17108 ( 82.44%) -1.25774 10 39.11 -1.58129 ( 27.24%) -1.12932 ( 72.76%) -1.25242 11 43.94 -1.51259 ( 37.35%) -1.09485 ( 62.65%) -1.25087 12 49.62 -1.44079 ( 49.24%) -1.05880 ( 50.76%) -1.24689 13 57.82 -1.35074 ( 64.13%) -1.01352 ( 35.87%) -1.22977 14 60.64 -1.32264 ( 68.39%) -0.99938 ( 31.61%) -1.22047 15 68.07 -1.25476 ( 77.45%) -0.96517 ( 22.55%) -1.18946 16 69.56 -1.24205 ( 78.93%) -0.95875 ( 21.07%) -1.18235 17 76.73 -1.18453 ( 84.72%) -0.92969 ( 15.28%) -1.14559 18 88.16 -1.10328 ( 90.62%) -0.88853 ( 9.38%) -1.08315 19 92.08 -1.07791 ( 92.00%) -0.87564 ( 8.00%) -1.06173 20 100.68 -1.02598 ( 94.27%) -0.84921 ( 5.73%) -1.01584 21 102.99 -1.01279 ( 94.74%) -0.84248 ( 5.26%) -1.00383 22 108.21 -0.98412 ( 95.64%) -0.82783 ( 4.36%) -0.97731 23 123.81 -0.90636 ( 97.41%) -0.78793 ( 2.59%) -0.90329 24 134.86 -0.85733 ( 98.15%) -0.76261 ( 1.85%) -0.85557 25 148.22 -0.80350 ( 98.72%) -0.73463 ( 1.28%) -0.80262 26 150.94 -0.79319 ( 98.81%) -0.72925 ( 1.19%) -0.79243 27 155.28 -0.77712 ( 98.94%) -0.72084 ( 1.06%) -0.77652 28 167.34 -0.73499 ( 99.21%) -0.69869 ( 0.79%) -0.73471 29 171.62 -0.72083 ( 99.28%) -0.69121 ( 0.72%) -0.72062 30 173.11 -0.71598 ( 99.31%) -0.68864 ( 0.69%) -0.71579 31 181.17 -0.69062 ( 99.42%) -0.67517 ( 0.58%) -0.69053 32 184.13 -0.68159 ( 99.46%) -0.67035 ( 0.54%) -0.68153 33 186.34 -0.67499 ( 99.48%) -0.66683 ( 0.52%) -0.67495 34 197.90 -0.64177 ( 99.59%) -0.64899 ( 0.41%) -0.64180 35 200.65 -0.63419 ( 99.62%) -0.64490 ( 0.38%) -0.63423 36 201.77 -0.63116 ( 99.62%) -0.64327 ( 0.38%) -0.63121 37 202.26 -0.62983 ( 99.63%) -0.64254 ( 0.37%) -0.62987 38 205.31 -0.62164 ( 99.65%) -0.63811 ( 0.35%) -0.62170 39 215.60 -0.59502 ( 99.71%) -0.62362 ( 0.29%) -0.59510 40 227.30 -0.56653 ( 99.77%) -0.60796 ( 0.23%) -0.56663 41 232.74 -0.55387 ( 99.79%) -0.60096 ( 0.21%) -0.55397 42 238.86 -0.54006 ( 99.81%) -0.59327 ( 0.19%) -0.54016 43 250.44 -0.51504 ( 99.84%) -0.57924 ( 0.16%) -0.51514 44 251.79 -0.51222 ( 99.84%) -0.57765 ( 0.16%) -0.51233 45 263.59 -0.48833 ( 99.87%) -0.56408 ( 0.13%) -0.48843 46 285.67 -0.44708 ( 99.91%) -0.54026 ( 0.09%) -0.44716 47 291.16 -0.43745 ( 99.91%) -0.53462 ( 0.09%) -0.43754 48 297.52 -0.42660 ( 99.92%) -0.52822 ( 0.08%) -0.42668 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.392E+26 31739.569 188.138 199.964 ROT 0.132E+09 888.752 2.981 40.142 INT 0.518E+34 32628.322 191.119 240.106 TR 0.232E+29 1481.254 4.968 46.008 TOT 34109.5757 196.0870 286.1134 1197.0983 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.543571E-01 0.762199E+00 0.135942E+00 0.626257E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -162.234790297084 Eh :: ::.................................................:: :: total energy -162.861047620413 Eh :: :: zero point energy 0.707841946748 Eh :: :: G(RRHO) w/o ZPVE -0.081584623419 Eh :: :: G(RRHO) contrib. 0.626257323329 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -162.861047620413 Eh | | TOTAL ENTHALPY -162.098848604841 Eh | | TOTAL FREE ENERGY -162.234790297084 Eh | | GRADIENT NORM 0.000567642825 Eh/α | | HOMO-LUMO GAP 1.126606677026 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:30.124 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 35.714 sec * cpu-time: 0 d, 0 h, 6 min, 2.485 sec * ratio c/w: 10.150 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.255 sec * cpu-time: 0 d, 0 h, 0 min, 3.029 sec * ratio c/w: 11.882 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 9.202 sec * cpu-time: 0 d, 0 h, 1 min, 49.688 sec * ratio c/w: 11.920 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.189 sec * cpu-time: 0 d, 0 h, 4 min, 7.065 sec * ratio c/w: 11.660 speedup