----------------------------------------------------------- | ===================== | | 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 09:46:59.575 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 267 : : # atomic orbitals 266 : : # shells 154 : : # electrons 280 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : 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 -154.9719185 -0.154972E+03 0.298E-05 0.16 0.0 T 2 -154.9719185 0.104535E-08 0.993E-05 0.16 101.2 T 3 -154.9719185 -0.807802E-09 0.459E-05 0.16 218.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7261702 -19.7601 ... ... ... ... 134 2.0000 -0.3663328 -9.9684 135 2.0000 -0.3643965 -9.9157 136 2.0000 -0.3619041 -9.8479 137 2.0000 -0.3463623 -9.4250 138 2.0000 -0.3398017 -9.2465 139 2.0000 -0.3362032 -9.1486 140 1.9000 -0.2945067 -8.0139 (HOMO) 141 0.0764 -0.2886442 -7.8544 (LUMO) 142 0.0230 -0.2874761 -7.8226 143 0.0006 -0.2840029 -7.7281 144 -0.2499106 -6.8004 145 -0.2487419 -6.7686 ... ... ... 266 1.3580153 36.9535 ------------------------------------------------------------- HL-Gap 0.0058626 Eh 0.1595 eV Fermi-level -0.2917090 Eh -7.9378 eV SCC (total) 0 d, 0 h, 0 min, 0.086 sec SCC setup ... 0 min, 0.002 sec ( 2.431%) Dispersion ... 0 min, 0.002 sec ( 2.070%) classical contributions ... 0 min, 0.000 sec ( 0.239%) integral evaluation ... 0 min, 0.010 sec ( 11.604%) iterations ... 0 min, 0.028 sec ( 33.001%) molecular gradient ... 0 min, 0.043 sec ( 49.534%) printout ... 0 min, 0.001 sec ( 1.096%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -153.003802495162 Eh :: :: total w/o Gsasa/hb -152.958931790920 Eh :: :: gradient norm 0.117601207320 Eh/a0 :: :: HOMO-LUMO gap 0.159528965401 eV :: ::.................................................:: :: SCC energy -154.971918523145 Eh :: :: -> isotropic ES 0.201917194302 Eh :: :: -> anisotropic ES 0.025875469698 Eh :: :: -> anisotropic XC 0.109785537405 Eh :: :: -> dispersion -0.145857730492 Eh :: :: -> Gsolv -0.071245995280 Eh :: :: -> Gelec -0.026375291039 Eh :: :: -> Gsasa -0.049394584113 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.959236665581 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 297 : : ANC micro-cycles 20 : : degrees of freedom 291 : :.................................................: : 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 1.0031162968226965E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010123 0.010158 0.010242 0.010323 0.010397 0.010572 0.010647 0.010673 0.010888 0.010985 0.011063 Highest eigenvalues 2.075701 2.083238 2.104445 2.128246 2.130328 2.140155 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -154.9719185 -0.154972E+03 0.214E-05 0.16 0.0 T 2 -154.9719185 0.264794E-08 0.141E-04 0.16 71.3 T 3 -154.9719185 -0.267744E-08 0.182E-05 0.16 553.2 T SCC iter. ... 0 min, 0.026 sec gradient ... 0 min, 0.042 sec * total energy : -153.0038025 Eh change -0.2462457E-09 Eh gradient norm : 0.1176021 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3302872 α lambda -0.2209370E-01 maximum displ.: 0.0845229 α in ANC's #60, #107, #178, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -155.0576975 -0.155058E+03 0.188E-01 0.16 0.0 T 2 -155.0565290 0.116847E-02 0.210E-01 0.16 1.0 T 3 -155.0540615 0.246751E-02 0.230E-01 0.12 1.0 T 4 -155.0549110 -0.849486E-03 0.158E-01 0.32 1.0 T 5 -155.0575596 -0.264856E-02 0.857E-02 0.19 1.0 T 6 -155.0581558 -0.596241E-03 0.315E-02 0.16 1.0 T 7 -155.0581496 0.616267E-05 0.234E-02 0.15 1.0 T 8 -155.0582049 -0.552126E-04 0.700E-03 0.16 1.4 T 9 -155.0581941 0.107192E-04 0.974E-03 0.15 1.0 T 10 -155.0582057 -0.116054E-04 0.347E-03 0.16 2.9 T 11 -155.0582066 -0.818443E-06 0.616E-04 0.16 16.3 T 12 -155.0582066 -0.439147E-08 0.419E-04 0.16 24.0 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.042 sec * total energy : -153.0181758 Eh change -0.1437335E-01 Eh gradient norm : 0.0334876 Eh/α predicted -0.1225559E-01 ( -14.73%) displ. norm : 0.3615773 α lambda -0.5794605E-02 maximum displ.: 0.1154778 α in ANC's #60, #32, #35, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -155.1049073 -0.155105E+03 0.111E-01 0.16 0.0 T 2 -155.0219974 0.829098E-01 0.784E-01 0.04 1.0 T 3 -155.1041362 -0.821388E-01 0.121E-01 0.20 1.0 T 4 -155.1047736 -0.637404E-03 0.776E-02 0.13 1.0 T 5 -155.1053301 -0.556418E-03 0.309E-02 0.15 1.0 T 6 -155.1053347 -0.468593E-05 0.217E-02 0.15 1.0 T 7 -155.1053383 -0.357286E-05 0.104E-02 0.15 1.0 T 8 -155.1053404 -0.205446E-05 0.834E-03 0.15 1.2 T 9 -155.1053472 -0.683606E-05 0.422E-03 0.15 2.4 T 10 -155.1053490 -0.174817E-05 0.223E-03 0.15 4.5 T 11 -155.1053496 -0.621785E-06 0.534E-04 0.15 18.8 T 12 -155.1053496 -0.273373E-07 0.217E-04 0.15 46.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.042 sec * total energy : -153.0218773 Eh change -0.3701469E-02 Eh gradient norm : 0.0122254 Eh/α predicted -0.3276096E-02 ( -11.49%) displ. norm : 0.3395301 α lambda -0.1821666E-02 maximum displ.: 0.0968538 α in ANC's #16, #19, #15, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -155.1137310 -0.155114E+03 0.983E-02 0.13 0.0 T 2 -155.1089047 0.482628E-02 0.215E-01 0.37 1.0 T 3 -155.1137692 -0.486444E-02 0.127E-01 0.18 1.0 T 4 -155.1143503 -0.581141E-03 0.350E-02 0.15 1.0 T 5 -155.1142066 0.143696E-03 0.411E-02 0.16 1.0 T 6 -155.1138319 0.374721E-03 0.607E-02 0.13 1.0 T 7 -155.1143626 -0.530660E-03 0.798E-03 0.15 1.3 T 8 -155.1143628 -0.251581E-06 0.322E-03 0.15 3.1 T 9 -155.1143634 -0.573081E-06 0.198E-03 0.15 5.1 T 10 -155.1143635 -0.148663E-06 0.114E-03 0.15 8.8 T 11 -155.1143637 -0.141595E-06 0.267E-04 0.15 37.7 T 12 -155.1143637 0.891248E-09 0.207E-04 0.15 48.5 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.042 sec * total energy : -153.0232122 Eh change -0.1334904E-02 Eh gradient norm : 0.0106329 Eh/α predicted -0.1015839E-02 ( -23.90%) displ. norm : 0.4063951 α lambda -0.1281369E-02 maximum displ.: 0.1311549 α in ANC's #16, #9, #15, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -155.1127057 -0.155113E+03 0.884E-02 0.15 0.0 T 2 -155.1116954 0.101029E-02 0.145E-01 0.13 1.0 T 3 -155.1104100 0.128544E-02 0.145E-01 0.22 1.0 T 4 -155.1079676 0.244238E-02 0.179E-01 0.10 1.0 T 5 -155.1117967 -0.382909E-02 0.853E-02 0.19 1.0 T 6 -155.1123765 -0.579786E-03 0.544E-02 0.17 1.0 T 7 -155.1126340 -0.257488E-03 0.339E-02 0.16 1.0 T 8 -155.1127590 -0.125051E-03 0.165E-02 0.15 1.0 T 9 -155.1127954 -0.364209E-04 0.345E-03 0.15 2.9 T 10 -155.1127966 -0.118110E-05 0.114E-03 0.15 8.8 T 11 -155.1127967 -0.453529E-07 0.683E-04 0.15 14.7 T 12 -155.1127967 -0.338240E-07 0.230E-04 0.15 43.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.042 sec * total energy : -153.0241095 Eh change -0.8973258E-03 Eh gradient norm : 0.0075224 Eh/α predicted -0.7464998E-03 ( -16.81%) displ. norm : 0.3552195 α lambda -0.6804897E-03 maximum displ.: 0.1413350 α in ANC's #9, #16, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -155.1103628 -0.155110E+03 0.715E-02 0.15 0.0 T 2 -155.1082133 0.214952E-02 0.141E-01 0.12 1.0 T 3 -155.1077026 0.510683E-03 0.148E-01 0.22 1.0 T 4 -155.1103683 -0.266568E-02 0.355E-02 0.15 1.0 T 5 -155.1101138 0.254506E-03 0.442E-02 0.13 1.0 T 6 -155.1102751 -0.161353E-03 0.280E-02 0.16 1.0 T 7 -155.1103671 -0.919516E-04 0.125E-02 0.15 1.0 T 8 -155.1103882 -0.211420E-04 0.264E-03 0.15 3.8 T 9 -155.1103882 0.393407E-07 0.140E-03 0.15 7.2 T 10 -155.1103883 -0.111703E-06 0.543E-04 0.15 18.5 T 11 -155.1103883 -0.113757E-07 0.234E-04 0.15 42.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.042 sec * total energy : -153.0246132 Eh change -0.5036385E-03 Eh gradient norm : 0.0067614 Eh/α predicted -0.3835827E-03 ( -23.84%) displ. norm : 0.3676723 α lambda -0.5546627E-03 maximum displ.: 0.1702246 α in ANC's #9, #11, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -155.1092209 -0.155109E+03 0.861E-02 0.17 0.0 T 2 -154.8136421 0.295579E+00 0.143E+00 0.02 1.0 T 3 -155.1089347 -0.295293E+00 0.797E-02 0.18 1.0 T 4 -155.1092619 -0.327154E-03 0.628E-02 0.17 1.0 T 5 -155.1093714 -0.109505E-03 0.422E-02 0.16 1.0 T 6 -155.1093271 0.443180E-04 0.401E-02 0.17 1.0 T 7 -155.1094261 -0.990043E-04 0.302E-02 0.16 1.0 T 8 -155.1094688 -0.427275E-04 0.249E-02 0.16 1.0 T 9 -155.1095110 -0.422110E-04 0.179E-02 0.16 1.0 T 10 -155.1095487 -0.377017E-04 0.776E-03 0.15 1.3 T 11 -155.1095535 -0.475494E-05 0.514E-03 0.15 2.0 T 12 -155.1095568 -0.332889E-05 0.187E-03 0.15 5.4 T 13 -155.1095573 -0.469109E-06 0.435E-04 0.15 23.1 T 14 -155.1095573 -0.216846E-07 0.150E-04 0.15 67.1 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.042 sec * total energy : -153.0250323 Eh change -0.4191367E-03 Eh gradient norm : 0.0065811 Eh/α predicted -0.3148222E-03 ( -24.89%) displ. norm : 0.3755853 α lambda -0.4750814E-03 maximum displ.: 0.1891061 α in ANC's #9, #11, #17, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -155.1104457 -0.155110E+03 0.876E-02 0.17 0.0 T 2 -154.8843001 0.226146E+00 0.125E+00 0.00 1.0 T 3 -155.1100352 -0.225735E+00 0.895E-02 0.18 1.0 T 4 -155.1102612 -0.226003E-03 0.745E-02 0.18 1.0 T 5 -155.1106140 -0.352739E-03 0.427E-02 0.16 1.0 T 6 -155.1105473 0.666603E-04 0.384E-02 0.17 1.0 T 7 -155.1106080 -0.606732E-04 0.314E-02 0.17 1.0 T 8 -155.1106595 -0.515233E-04 0.253E-02 0.16 1.0 T 9 -155.1107027 -0.431768E-04 0.181E-02 0.16 1.0 T 10 -155.1107382 -0.355219E-04 0.915E-03 0.16 1.1 T 11 -155.1107457 -0.749756E-05 0.560E-03 0.15 1.8 T 12 -155.1107495 -0.386530E-05 0.213E-03 0.15 4.7 T 13 -155.1107501 -0.596101E-06 0.607E-04 0.15 16.6 T 14 -155.1107502 -0.466330E-07 0.119E-04 0.15 84.5 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.043 sec * total energy : -153.0253921 Eh change -0.3597895E-03 Eh gradient norm : 0.0058921 Eh/α predicted -0.2710496E-03 ( -24.66%) displ. norm : 0.3699680 α lambda -0.3936614E-03 maximum displ.: 0.1952798 α in ANC's #9, #11, #17, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -155.1126216 -0.155113E+03 0.867E-02 0.18 0.0 T 2 -154.8805326 0.232089E+00 0.126E+00 0.00 1.0 T 3 -155.1124432 -0.231911E+00 0.804E-02 0.18 1.0 T 4 -155.1126521 -0.208857E-03 0.647E-02 0.18 1.0 T 5 -155.1128614 -0.209313E-03 0.356E-02 0.16 1.0 T 6 -155.1128069 0.544737E-04 0.309E-02 0.17 1.0 T 7 -155.1128535 -0.465893E-04 0.244E-02 0.16 1.0 T 8 -155.1128840 -0.304365E-04 0.197E-02 0.16 1.0 T 9 -155.1129064 -0.223997E-04 0.149E-02 0.16 1.0 T 10 -155.1129301 -0.237674E-04 0.770E-03 0.16 1.3 T 11 -155.1129346 -0.448727E-05 0.525E-03 0.16 1.9 T 12 -155.1129377 -0.308303E-05 0.250E-03 0.16 4.0 T 13 -155.1129386 -0.874125E-06 0.387E-04 0.15 26.0 T 14 -155.1129386 -0.177230E-07 0.112E-04 0.15 89.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.042 sec * total energy : -153.0256905 Eh change -0.2983805E-03 Eh gradient norm : 0.0050436 Eh/α predicted -0.2237736E-03 ( -25.00%) displ. norm : 0.3518157 α lambda -0.3159767E-03 maximum displ.: 0.1916028 α in ANC's #9, #11, #17, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -155.1147108 -0.155115E+03 0.739E-02 0.17 0.0 T 2 -155.0853746 0.293362E-01 0.450E-01 0.07 1.0 T 3 -155.1141472 -0.287726E-01 0.847E-02 0.19 1.0 T 4 -155.1145716 -0.424408E-03 0.607E-02 0.18 1.0 T 5 -155.1148008 -0.229212E-03 0.265E-02 0.16 1.0 T 6 -155.1147301 0.707173E-04 0.255E-02 0.17 1.0 T 7 -155.1147686 -0.385031E-04 0.189E-02 0.16 1.0 T 8 -155.1148010 -0.323597E-04 0.117E-02 0.16 1.0 T 9 -155.1148154 -0.144432E-04 0.535E-03 0.16 1.9 T 10 -155.1148193 -0.389299E-05 0.112E-03 0.16 9.0 T 11 -155.1148194 -0.118102E-06 0.481E-04 0.16 20.9 T 12 -155.1148195 -0.158004E-07 0.275E-04 0.16 36.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.042 sec * total energy : -153.0259247 Eh change -0.2342559E-03 Eh gradient norm : 0.0043198 Eh/α predicted -0.1775439E-03 ( -24.21%) displ. norm : 0.2969427 α lambda -0.2143073E-03 maximum displ.: 0.1662501 α in ANC's #9, #11, #17, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -155.1154683 -0.155115E+03 0.572E-02 0.16 0.0 T 2 -155.1138947 0.157367E-02 0.114E-01 0.12 1.0 T 3 -155.1143580 -0.463285E-03 0.990E-02 0.20 1.0 T 4 -155.1153960 -0.103809E-02 0.448E-02 0.17 1.0 T 5 -155.1154719 -0.758234E-04 0.161E-02 0.15 1.0 T 6 -155.1154437 0.281752E-04 0.187E-02 0.16 1.0 T 7 -155.1154840 -0.403512E-04 0.823E-03 0.16 1.2 T 8 -155.1154928 -0.880199E-05 0.156E-03 0.16 6.4 T 9 -155.1154929 -0.378818E-07 0.859E-04 0.16 11.7 T 10 -155.1154929 -0.312247E-07 0.437E-04 0.16 23.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.042 sec * total energy : -153.0260767 Eh change -0.1519500E-03 Eh gradient norm : 0.0034370 Eh/α predicted -0.1166066E-03 ( -23.26%) displ. norm : 0.2058708 α lambda -0.1124716E-03 maximum displ.: 0.1174717 α in ANC's #9, #11, #17, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -155.1152558 -0.155115E+03 0.387E-02 0.15 0.0 T 2 -155.1146137 0.642171E-03 0.712E-02 0.19 1.0 T 3 -155.1145031 0.110504E-03 0.806E-02 0.13 1.0 T 4 -155.1152354 -0.732270E-03 0.239E-02 0.15 1.0 T 5 -155.1152516 -0.161508E-04 0.134E-02 0.16 1.0 T 6 -155.1152667 -0.151501E-04 0.748E-03 0.16 1.3 T 7 -155.1152733 -0.658723E-05 0.264E-03 0.16 3.8 T 8 -155.1152740 -0.678840E-06 0.556E-04 0.16 18.1 T 9 -155.1152740 0.182625E-07 0.617E-04 0.16 16.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.042 sec * total energy : -153.0261566 Eh change -0.7987339E-04 Eh gradient norm : 0.0023717 Eh/α predicted -0.5862028E-04 ( -26.61%) displ. norm : 0.1565379 α lambda -0.6814494E-04 maximum displ.: 0.0870218 α in ANC's #9, #11, #19, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -155.1147101 -0.155115E+03 0.288E-02 0.15 0.0 T 2 -155.1140932 0.616902E-03 0.685E-02 0.19 1.0 T 3 -155.1145435 -0.450239E-03 0.432E-02 0.14 1.0 T 4 -155.1146854 -0.141909E-03 0.209E-02 0.15 1.0 T 5 -155.1146983 -0.129216E-04 0.134E-02 0.16 1.0 T 6 -155.1147215 -0.231883E-04 0.465E-03 0.16 2.2 T 7 -155.1147237 -0.227064E-05 0.148E-03 0.16 6.8 T 8 -155.1147240 -0.221517E-06 0.478E-04 0.16 21.0 T 9 -155.1147239 0.219659E-07 0.494E-04 0.16 20.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.043 sec * total energy : -153.0262062 Eh change -0.4963634E-04 Eh gradient norm : 0.0018231 Eh/α predicted -0.3491202E-04 ( -29.66%) displ. norm : 0.2183622 α lambda -0.5437780E-04 maximum displ.: 0.1085243 α in ANC's #9, #1, #12, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -155.1141967 -0.155114E+03 0.362E-02 0.15 0.0 T 2 -155.1133735 0.823232E-03 0.817E-02 0.19 1.0 T 3 -155.1137900 -0.416504E-03 0.627E-02 0.14 1.0 T 4 -155.1142128 -0.422838E-03 0.212E-02 0.15 1.0 T 5 -155.1142134 -0.588337E-06 0.659E-03 0.15 1.5 T 6 -155.1142095 0.391557E-05 0.631E-03 0.16 1.6 T 7 -155.1142151 -0.558259E-05 0.110E-03 0.16 9.2 T 8 -155.1142151 -0.239964E-07 0.658E-04 0.16 15.3 T 9 -155.1142151 0.296515E-07 0.605E-04 0.16 16.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.042 sec * total energy : -153.0262569 Eh change -0.5071663E-04 Eh gradient norm : 0.0025344 Eh/α predicted -0.2776549E-04 ( -45.25%) displ. norm : 0.0907039 α lambda -0.3256630E-04 maximum displ.: 0.0414768 α in ANC's #9, #1, #12, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -155.1141074 -0.155114E+03 0.139E-02 0.16 0.0 T 2 -155.1139376 0.169830E-03 0.362E-02 0.14 1.0 T 3 -155.1140469 -0.109325E-03 0.234E-02 0.16 1.0 T 4 -155.1141052 -0.582659E-04 0.113E-02 0.16 1.0 T 5 -155.1141092 -0.399222E-05 0.207E-03 0.15 4.9 T 6 -155.1141092 -0.636662E-07 0.187E-03 0.16 5.4 T 7 -155.1141097 -0.436471E-06 0.556E-04 0.16 18.1 T 8 -155.1141097 -0.256022E-07 0.218E-04 0.16 46.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.042 sec * total energy : -153.0262842 Eh change -0.2724090E-04 Eh gradient norm : 0.0020622 Eh/α predicted -0.1642130E-04 ( -39.72%) displ. norm : 0.2048106 α lambda -0.6614866E-04 maximum displ.: 0.0883804 α in ANC's #1, #9, #12, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -155.1154165 -0.155115E+03 0.298E-02 0.16 0.0 T 2 -155.1131977 0.221883E-02 0.126E-01 0.12 1.0 T 3 -155.1153400 -0.214235E-02 0.330E-02 0.17 1.0 T 4 -155.1153976 -0.576200E-04 0.260E-02 0.16 1.0 T 5 -155.1154325 -0.348323E-04 0.482E-03 0.16 2.1 T 6 -155.1154312 0.124842E-05 0.430E-03 0.16 2.3 T 7 -155.1154325 -0.130714E-05 0.244E-03 0.16 4.1 T 8 -155.1154333 -0.767432E-06 0.568E-04 0.16 17.7 T 9 -155.1154333 -0.638096E-09 0.269E-04 0.16 37.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.043 sec * total energy : -153.0263243 Eh change -0.4013369E-04 Eh gradient norm : 0.0016633 Eh/α predicted -0.3446747E-04 ( -14.12%) displ. norm : 0.2022422 α lambda -0.2856420E-04 maximum displ.: 0.0977810 α in ANC's #9, #1, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -155.1142464 -0.155114E+03 0.310E-02 0.16 0.0 T 2 -155.1141366 0.109768E-03 0.362E-02 0.15 1.0 T 3 -155.1135653 0.571255E-03 0.754E-02 0.19 1.0 T 4 -155.1142076 -0.642245E-03 0.265E-02 0.15 1.0 T 5 -155.1142492 -0.416060E-04 0.379E-03 0.16 2.7 T 6 -155.1142491 0.839403E-07 0.273E-03 0.16 3.7 T 7 -155.1142495 -0.370425E-06 0.159E-03 0.16 6.3 T 8 -155.1142497 -0.170457E-06 0.667E-04 0.16 15.1 T 9 -155.1142497 -0.432003E-07 0.498E-04 0.16 20.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.042 sec * total energy : -153.0263487 Eh change -0.2435381E-04 Eh gradient norm : 0.0021189 Eh/α predicted -0.1455751E-04 ( -40.22%) displ. norm : 0.1017495 α lambda -0.2771401E-04 maximum displ.: 0.0515935 α in ANC's #1, #9, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -155.1149010 -0.155115E+03 0.141E-02 0.16 0.0 T 2 -155.1149003 0.697180E-06 0.987E-03 0.16 1.0 T 3 -155.1148977 0.261613E-05 0.101E-02 0.16 1.0 T 4 -155.1148906 0.712276E-05 0.906E-03 0.16 1.1 T 5 -155.1149004 -0.981227E-05 0.337E-03 0.16 3.0 T 6 -155.1149017 -0.125545E-05 0.804E-04 0.16 12.5 T 7 -155.1149017 -0.345449E-07 0.442E-04 0.16 22.7 T 8 -155.1149017 -0.120736E-07 0.310E-04 0.16 32.4 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.042 sec * total energy : -153.0263731 Eh change -0.2442725E-04 Eh gradient norm : 0.0017463 Eh/α predicted -0.1400537E-04 ( -42.66%) displ. norm : 0.3876562 α lambda -0.7166826E-04 maximum displ.: 0.1946025 α in ANC's #1, #9, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -155.1155117 -0.155116E+03 0.552E-02 0.15 0.0 T 2 -155.1144655 0.104625E-02 0.932E-02 0.20 1.0 T 3 -155.1131120 0.135348E-02 0.139E-01 0.12 1.0 T 4 -155.1154768 -0.236481E-02 0.345E-02 0.16 1.0 T 5 -155.1155369 -0.600619E-04 0.145E-02 0.16 1.0 T 6 -155.1155088 0.280429E-04 0.168E-02 0.16 1.0 T 7 -155.1155434 -0.346221E-04 0.659E-03 0.16 1.5 T 8 -155.1155483 -0.480831E-05 0.218E-03 0.16 4.6 T 9 -155.1155485 -0.239996E-06 0.733E-04 0.16 13.7 T 10 -155.1155485 -0.660046E-08 0.371E-04 0.16 27.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -153.0264351 Eh change -0.6205663E-04 Eh gradient norm : 0.0025197 Eh/α predicted -0.3822731E-04 ( -38.40%) displ. norm : 0.1495216 α lambda -0.2491846E-04 maximum displ.: 0.0789132 α in ANC's #1, #9, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -155.1153319 -0.155115E+03 0.183E-02 0.15 0.0 T 2 -155.1151445 0.187422E-03 0.383E-02 0.17 1.0 T 3 -155.1151911 -0.465642E-04 0.353E-02 0.15 1.0 T 4 -155.1153282 -0.137142E-03 0.130E-02 0.15 1.0 T 5 -155.1153350 -0.683257E-05 0.246E-03 0.16 4.1 T 6 -155.1153342 0.792938E-06 0.258E-03 0.16 3.9 T 7 -155.1153352 -0.933922E-06 0.505E-04 0.16 19.9 T 8 -155.1153352 -0.363698E-08 0.420E-04 0.16 24.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.042 sec * total energy : -153.0264559 Eh change -0.2077590E-04 Eh gradient norm : 0.0020186 Eh/α predicted -0.1273855E-04 ( -38.69%) displ. norm : 0.2122466 α lambda -0.3905916E-04 maximum displ.: 0.1142706 α in ANC's #1, #9, #3, ... * RMSD in coord.: 0.3810176 α energy gain -0.2265342E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0051848766368957E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010152 0.010185 0.010310 0.010431 0.010480 0.010711 0.010736 0.010880 0.011163 0.011275 0.011392 Highest eigenvalues 2.161892 2.168840 2.187910 2.229710 2.230716 2.239163 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -155.1150403 -0.155115E+03 0.239E-02 0.15 0.0 T 2 -155.1146632 0.377094E-03 0.551E-02 0.18 1.0 T 3 -155.1148297 -0.166499E-03 0.439E-02 0.14 1.0 T 4 -155.1150465 -0.216763E-03 0.151E-02 0.16 1.0 T 5 -155.1150418 0.475013E-05 0.700E-03 0.15 1.4 T 6 -155.1150450 -0.328904E-05 0.403E-03 0.16 2.5 T 7 -155.1150473 -0.230072E-05 0.911E-04 0.16 11.0 T 8 -155.1150474 -0.262086E-07 0.638E-04 0.16 15.8 T 9 -155.1150474 0.318607E-08 0.375E-04 0.16 26.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.042 sec * total energy : -153.0264878 Eh change -0.3184453E-04 Eh gradient norm : 0.0011093 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0395721 α lambda -0.1196413E-05 maximum displ.: 0.0219627 α in ANC's #1, #3, #23, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -155.1151620 -0.155115E+03 0.782E-03 0.16 0.0 T 2 -155.1151306 0.313909E-04 0.172E-02 0.16 1.0 T 3 -155.1151303 0.312423E-06 0.159E-02 0.15 1.0 T 4 -155.1151576 -0.273397E-04 0.743E-03 0.16 1.4 T 5 -155.1151609 -0.334801E-05 0.339E-03 0.15 3.0 T 6 -155.1151625 -0.156482E-05 0.778E-04 0.16 12.9 T 7 -155.1151625 -0.365369E-07 0.270E-04 0.16 37.2 T 8 -155.1151626 -0.565504E-08 0.168E-04 0.16 59.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -153.0265010 Eh change -0.1324138E-04 Eh gradient norm : 0.0004661 Eh/α predicted -0.5310747E-05 ( -59.89%) displ. norm : 0.1374006 α lambda -0.2630471E-04 maximum displ.: 0.0720402 α in ANC's #1, #3, #23, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -155.1153687 -0.155115E+03 0.240E-02 0.16 0.0 T 2 -155.1153681 0.603432E-06 0.204E-02 0.16 1.0 T 3 -155.1153655 0.259205E-05 0.159E-02 0.16 1.0 T 4 -155.1149573 0.408163E-03 0.542E-02 0.14 1.0 T 5 -155.1153697 -0.412326E-03 0.325E-03 0.16 3.1 T 6 -155.1153697 -0.932854E-07 0.162E-03 0.16 6.2 T 7 -155.1153699 -0.112638E-06 0.678E-04 0.16 14.8 T 8 -155.1153699 0.248741E-08 0.605E-04 0.16 16.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.042 sec * total energy : -153.0265291 Eh change -0.2809451E-04 Eh gradient norm : 0.0013938 Eh/α predicted -0.1326521E-04 ( -52.78%) displ. norm : 0.1466893 α lambda -0.1849591E-04 maximum displ.: 0.0809926 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -155.1154209 -0.155115E+03 0.238E-02 0.15 0.0 T 2 -155.1150890 0.331890E-03 0.552E-02 0.18 1.0 T 3 -155.1150913 -0.230530E-05 0.519E-02 0.14 1.0 T 4 -155.1154030 -0.311693E-03 0.182E-02 0.16 1.0 T 5 -155.1154055 -0.246111E-05 0.125E-02 0.15 1.0 T 6 -155.1154257 -0.201654E-04 0.351E-03 0.16 2.9 T 7 -155.1154270 -0.132382E-05 0.169E-03 0.16 5.9 T 8 -155.1154273 -0.334598E-06 0.487E-04 0.16 20.6 T 9 -155.1154273 0.364716E-08 0.278E-04 0.16 36.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.042 sec * total energy : -153.0265496 Eh change -0.2052745E-04 Eh gradient norm : 0.0013428 Eh/α predicted -0.9337677E-05 ( -54.51%) displ. norm : 0.1436171 α lambda -0.1602313E-04 maximum displ.: 0.0826728 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -155.1154637 -0.155115E+03 0.204E-02 0.15 0.0 T 2 -155.1151375 0.326226E-03 0.534E-02 0.18 1.0 T 3 -155.1152427 -0.105148E-03 0.432E-02 0.14 1.0 T 4 -155.1154621 -0.219480E-03 0.127E-02 0.16 1.0 T 5 -155.1154607 0.142159E-05 0.832E-03 0.15 1.2 T 6 -155.1154686 -0.787345E-05 0.301E-03 0.16 3.3 T 7 -155.1154698 -0.121778E-05 0.973E-04 0.16 10.3 T 8 -155.1154699 -0.560922E-07 0.337E-04 0.16 29.8 T 9 -155.1154699 -0.236867E-09 0.184E-04 0.16 54.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.042 sec * total energy : -153.0265698 Eh change -0.2018280E-04 Eh gradient norm : 0.0008835 Eh/α predicted -0.8087898E-05 ( -59.93%) displ. norm : 0.1823693 α lambda -0.2128985E-04 maximum displ.: 0.1076571 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -155.1154611 -0.155115E+03 0.246E-02 0.15 0.0 T 2 -155.1146915 0.769625E-03 0.817E-02 0.19 1.0 T 3 -155.1152867 -0.595217E-03 0.419E-02 0.14 1.0 T 4 -155.1154685 -0.181814E-03 0.130E-02 0.16 1.0 T 5 -155.1154277 0.408440E-04 0.184E-02 0.15 1.0 T 6 -155.1154762 -0.485669E-04 0.345E-03 0.16 2.9 T 7 -155.1154778 -0.152825E-05 0.116E-03 0.16 8.7 T 8 -155.1154778 -0.519017E-07 0.350E-04 0.16 28.8 T 9 -155.1154778 -0.310436E-08 0.205E-04 0.16 49.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.042 sec * total energy : -153.0265966 Eh change -0.2682283E-04 Eh gradient norm : 0.0005973 Eh/α predicted -0.1080725E-04 ( -59.71%) displ. norm : 0.2231151 α lambda -0.2438457E-04 maximum displ.: 0.1332659 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -155.1153569 -0.155115E+03 0.277E-02 0.15 0.0 T 2 -155.1144440 0.912946E-03 0.906E-02 0.19 1.0 T 3 -155.1150801 -0.636110E-03 0.513E-02 0.14 1.0 T 4 -155.1153560 -0.275956E-03 0.161E-02 0.16 1.0 T 5 -155.1153003 0.557353E-04 0.229E-02 0.15 1.0 T 6 -155.1153760 -0.756801E-04 0.379E-03 0.16 2.6 T 7 -155.1153777 -0.169976E-05 0.135E-03 0.16 7.4 T 8 -155.1153778 -0.742292E-07 0.413E-04 0.16 24.3 T 9 -155.1153778 -0.615719E-08 0.275E-04 0.16 36.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.042 sec * total energy : -153.0266276 Eh change -0.3098034E-04 Eh gradient norm : 0.0010756 Eh/α predicted -0.1246266E-04 ( -59.77%) displ. norm : 0.2796849 α lambda -0.2882961E-04 maximum displ.: 0.1675795 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -155.1152159 -0.155115E+03 0.322E-02 0.15 0.0 T 2 -155.1140842 0.113167E-02 0.103E-01 0.20 1.0 T 3 -155.1148006 -0.716428E-03 0.620E-02 0.14 1.0 T 4 -155.1151959 -0.395253E-03 0.213E-02 0.16 1.0 T 5 -155.1151308 0.651178E-04 0.276E-02 0.15 1.0 T 6 -155.1152412 -0.110434E-03 0.438E-03 0.16 2.3 T 7 -155.1152432 -0.202282E-05 0.166E-03 0.16 6.0 T 8 -155.1152434 -0.159130E-06 0.507E-04 0.16 19.8 T 9 -155.1152434 -0.116521E-07 0.395E-04 0.16 25.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.043 sec * total energy : -153.0266649 Eh change -0.3732078E-04 Eh gradient norm : 0.0013616 Eh/α predicted -0.1491679E-04 ( -60.03%) displ. norm : 0.3770577 α lambda -0.3810405E-04 maximum displ.: 0.2252163 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -155.1150055 -0.155115E+03 0.415E-02 0.15 0.0 T 2 -155.1136275 0.137805E-02 0.119E-01 0.20 1.0 T 3 -155.1139264 -0.298875E-03 0.951E-02 0.13 1.0 T 4 -155.1149146 -0.988242E-03 0.325E-02 0.17 1.0 T 5 -155.1149200 -0.543649E-05 0.296E-02 0.15 1.0 T 6 -155.1150377 -0.117633E-03 0.661E-03 0.16 1.5 T 7 -155.1150419 -0.422396E-05 0.285E-03 0.16 3.5 T 8 -155.1150427 -0.825509E-06 0.694E-04 0.15 14.5 T 9 -155.1150427 -0.249005E-07 0.629E-04 0.16 16.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.042 sec * total energy : -153.0267147 Eh change -0.4975757E-04 Eh gradient norm : 0.0013372 Eh/α predicted -0.2025724E-04 ( -59.29%) displ. norm : 0.5280621 α lambda -0.5208841E-04 maximum displ.: 0.3139170 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -155.1145649 -0.155115E+03 0.545E-02 0.15 0.0 T 2 -155.1127521 0.181274E-02 0.143E-01 0.21 1.0 T 3 -155.1123816 0.370584E-03 0.133E-01 0.12 1.0 T 4 -155.1143235 -0.194189E-02 0.483E-02 0.17 1.0 T 5 -155.1144955 -0.171999E-03 0.314E-02 0.15 1.0 T 6 -155.1146072 -0.111765E-03 0.114E-02 0.16 1.0 T 7 -155.1146188 -0.115834E-04 0.567E-03 0.16 1.8 T 8 -155.1146229 -0.410023E-05 0.107E-03 0.16 9.4 T 9 -155.1146229 -0.483081E-07 0.947E-04 0.16 10.6 T 10 -155.1146230 -0.146559E-07 0.349E-04 0.16 28.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -153.0267826 Eh change -0.6790335E-04 Eh gradient norm : 0.0011402 Eh/α predicted -0.2927527E-04 ( -56.89%) displ. norm : 0.7065382 α lambda -0.6740355E-04 maximum displ.: 0.4178464 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -155.1138887 -0.155114E+03 0.692E-02 0.15 0.0 T 2 -155.1115717 0.231694E-02 0.168E-01 0.23 1.0 T 3 -155.1102437 0.132805E-02 0.172E-01 0.11 1.0 T 4 -155.1134213 -0.317765E-02 0.652E-02 0.18 1.0 T 5 -155.1138466 -0.425255E-03 0.333E-02 0.15 1.0 T 6 -155.1139394 -0.928189E-04 0.179E-02 0.16 1.0 T 7 -155.1139653 -0.259041E-04 0.977E-03 0.16 1.0 T 8 -155.1139779 -0.126157E-04 0.168E-03 0.16 6.0 T 9 -155.1139780 -0.715669E-07 0.127E-03 0.16 7.9 T 10 -155.1139780 -0.553248E-08 0.544E-04 0.16 18.5 T 11 -155.1139780 -0.155546E-07 0.298E-04 0.16 33.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0268667 Eh change -0.8406506E-04 Eh gradient norm : 0.0012770 Eh/α predicted -0.4117971E-04 ( -51.01%) displ. norm : 0.7003037 α lambda -0.6400821E-04 maximum displ.: 0.4114387 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -155.1141822 -0.155114E+03 0.644E-02 0.15 0.0 T 2 -155.1125655 0.161677E-02 0.143E-01 0.21 1.0 T 3 -155.1085417 0.402382E-02 0.206E-01 0.11 1.0 T 4 -155.1138341 -0.529241E-02 0.564E-02 0.18 1.0 T 5 -155.1141755 -0.341439E-03 0.265E-02 0.15 1.0 T 6 -155.1142057 -0.301829E-04 0.164E-02 0.16 1.0 T 7 -155.1142255 -0.198449E-04 0.101E-02 0.16 1.0 T 8 -155.1142390 -0.134251E-04 0.211E-03 0.16 4.8 T 9 -155.1142393 -0.344097E-06 0.127E-03 0.16 7.9 T 10 -155.1142393 -0.308215E-07 0.500E-04 0.16 20.1 T 11 -155.1142393 -0.909370E-08 0.351E-04 0.16 28.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.043 sec * total energy : -153.0269509 Eh change -0.8424664E-04 Eh gradient norm : 0.0014606 Eh/α predicted -0.3898084E-04 ( -53.73%) displ. norm : 0.8678220 α lambda -0.9036394E-04 maximum displ.: 0.5040333 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -155.1144830 -0.155114E+03 0.777E-02 0.15 0.0 T 2 -155.1128242 0.165879E-02 0.155E-01 0.21 1.0 T 3 -155.1043310 0.849313E-02 0.273E-01 0.10 1.0 T 4 -155.1139945 -0.966352E-02 0.668E-02 0.18 1.0 T 5 -155.1144882 -0.493607E-03 0.293E-02 0.15 1.0 T 6 -155.1144819 0.629221E-05 0.238E-02 0.16 1.0 T 7 -155.1145159 -0.340338E-04 0.164E-02 0.16 1.0 T 8 -155.1145505 -0.346335E-04 0.487E-03 0.16 2.1 T 9 -155.1145530 -0.243399E-05 0.210E-03 0.16 4.8 T 10 -155.1145532 -0.269340E-06 0.603E-04 0.16 16.7 T 11 -155.1145532 0.384136E-08 0.531E-04 0.16 18.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.042 sec * total energy : -153.0270615 Eh change -0.1106018E-03 Eh gradient norm : 0.0017265 Eh/α predicted -0.6031219E-04 ( -45.47%) displ. norm : 0.7617065 α lambda -0.9394140E-04 maximum displ.: 0.4271090 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -155.1166703 -0.155117E+03 0.704E-02 0.16 0.0 T 2 -155.1164191 0.251158E-03 0.965E-02 0.17 1.0 T 3 -155.1126593 0.375982E-02 0.171E-01 0.12 1.0 T 4 -155.1162915 -0.363219E-02 0.603E-02 0.18 1.0 T 5 -155.1166540 -0.362510E-03 0.213E-02 0.17 1.0 T 6 -155.1166823 -0.283210E-04 0.115E-02 0.16 1.0 T 7 -155.1166859 -0.354055E-05 0.884E-03 0.16 1.1 T 8 -155.1166956 -0.977667E-05 0.268E-03 0.16 3.7 T 9 -155.1166962 -0.553566E-06 0.109E-03 0.16 9.2 T 10 -155.1166962 -0.198090E-07 0.883E-04 0.16 11.4 T 11 -155.1166963 -0.991954E-07 0.258E-04 0.16 39.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.043 sec * total energy : -153.0271774 Eh change -0.1159017E-03 Eh gradient norm : 0.0016670 Eh/α predicted -0.5908262E-04 ( -49.02%) displ. norm : 0.9192573 α lambda -0.9536807E-04 maximum displ.: 0.5103708 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -155.1132296 -0.155113E+03 0.863E-02 0.16 0.0 T 2 -155.1118595 0.137017E-02 0.146E-01 0.20 1.0 T 3 -155.0992748 0.125846E-01 0.319E-01 0.09 1.0 T 4 -155.1126411 -0.133663E-01 0.756E-02 0.19 1.0 T 5 -155.1131425 -0.501389E-03 0.388E-02 0.15 1.0 T 6 -155.1131806 -0.381552E-04 0.330E-02 0.17 1.0 T 7 -155.1132288 -0.482239E-04 0.249E-02 0.17 1.0 T 8 -155.1132978 -0.689072E-04 0.119E-02 0.16 1.0 T 9 -155.1133143 -0.165533E-04 0.426E-03 0.16 2.4 T 10 -155.1133161 -0.177177E-05 0.765E-04 0.16 13.1 T 11 -155.1133161 0.210825E-07 0.651E-04 0.16 15.4 T 12 -155.1133161 -0.477338E-07 0.278E-04 0.16 36.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.042 sec * total energy : -153.0272843 Eh change -0.1068725E-03 Eh gradient norm : 0.0022317 Eh/α predicted -0.6559461E-04 ( -38.62%) displ. norm : 0.3618733 α lambda -0.9603234E-04 maximum displ.: 0.1620577 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -155.1177069 -0.155118E+03 0.471E-02 0.16 0.0 T 2 -155.1151162 0.259077E-02 0.143E-01 0.12 1.0 T 3 -155.1168760 -0.175990E-02 0.855E-02 0.19 1.0 T 4 -155.1176850 -0.808911E-03 0.331E-02 0.17 1.0 T 5 -155.1176392 0.457633E-04 0.268E-02 0.15 1.0 T 6 -155.1177126 -0.734016E-04 0.107E-02 0.16 1.0 T 7 -155.1177260 -0.133923E-04 0.461E-03 0.16 2.2 T 8 -155.1177285 -0.251881E-05 0.129E-03 0.16 7.8 T 9 -155.1177285 0.271092E-07 0.869E-04 0.16 11.6 T 10 -155.1177285 -0.604358E-07 0.469E-04 0.16 21.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.043 sec * total energy : -153.0273502 Eh change -0.6594610E-04 Eh gradient norm : 0.0017788 Eh/α predicted -0.5430406E-04 ( -17.65%) displ. norm : 0.7997714 α lambda -0.7681389E-04 maximum displ.: 0.4183203 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -155.1148017 -0.155115E+03 0.761E-02 0.16 0.0 T 2 -155.1147145 0.871373E-04 0.791E-02 0.16 1.0 T 3 -155.1144346 0.279943E-03 0.628E-02 0.15 1.0 T 4 -155.1126408 0.179381E-02 0.142E-01 0.23 1.0 T 5 -155.1144397 -0.179896E-02 0.519E-02 0.18 1.0 T 6 -155.1148069 -0.367180E-03 0.156E-02 0.16 1.0 T 7 -155.1148125 -0.559629E-05 0.144E-02 0.17 1.0 T 8 -155.1148393 -0.267783E-04 0.430E-03 0.16 2.3 T 9 -155.1148391 0.188409E-06 0.404E-03 0.16 2.5 T 10 -155.1148410 -0.189058E-05 0.182E-03 0.16 5.5 T 11 -155.1148414 -0.412193E-06 0.357E-04 0.16 28.1 T 12 -155.1148414 -0.197991E-08 0.163E-04 0.16 61.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.043 sec * total energy : -153.0274334 Eh change -0.8315979E-04 Eh gradient norm : 0.0023500 Eh/α predicted -0.4932660E-04 ( -40.68%) displ. norm : 0.3289497 α lambda -0.6423616E-04 maximum displ.: 0.1648044 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -155.1152275 -0.155115E+03 0.342E-02 0.16 0.0 T 2 -155.1149074 0.320097E-03 0.555E-02 0.14 1.0 T 3 -155.1144586 0.448727E-03 0.800E-02 0.20 1.0 T 4 -155.1151973 -0.738661E-03 0.243E-02 0.16 1.0 T 5 -155.1152144 -0.170976E-04 0.140E-02 0.16 1.0 T 6 -155.1152353 -0.208751E-04 0.462E-03 0.16 2.2 T 7 -155.1152361 -0.809464E-06 0.311E-03 0.16 3.2 T 8 -155.1152371 -0.993359E-06 0.153E-03 0.16 6.6 T 9 -155.1152373 -0.185619E-06 0.610E-04 0.16 16.5 T 10 -155.1152372 0.735100E-07 0.863E-04 0.16 11.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.043 sec * total energy : -153.0274876 Eh change -0.5421628E-04 Eh gradient norm : 0.0019788 Eh/α predicted -0.3559415E-04 ( -34.35%) displ. norm : 0.6274335 α lambda -0.1011193E-03 maximum displ.: 0.3154865 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -155.1162577 -0.155116E+03 0.736E-02 0.17 0.0 T 2 -155.1060160 0.102416E-01 0.275E-01 0.10 1.0 T 3 -155.1150874 -0.907137E-02 0.105E-01 0.21 1.0 T 4 -155.1160962 -0.100881E-02 0.575E-02 0.16 1.0 T 5 -155.1162892 -0.193009E-03 0.230E-02 0.17 1.0 T 6 -155.1161876 0.101586E-03 0.312E-02 0.18 1.0 T 7 -155.1162710 -0.833188E-04 0.202E-02 0.17 1.0 T 8 -155.1163244 -0.534846E-04 0.408E-03 0.17 2.5 T 9 -155.1163254 -0.939058E-06 0.214E-03 0.17 4.7 T 10 -155.1163257 -0.291487E-06 0.826E-04 0.16 12.2 T 11 -155.1163257 -0.101007E-07 0.687E-04 0.16 14.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.043 sec * total energy : -153.0275843 Eh change -0.9668264E-04 Eh gradient norm : 0.0017668 Eh/α predicted -0.5940841E-04 ( -38.55%) displ. norm : 0.5654844 α lambda -0.4769870E-04 maximum displ.: 0.2913653 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -155.1127329 -0.155113E+03 0.558E-02 0.16 0.0 T 2 -155.1124369 0.296048E-03 0.704E-02 0.15 1.0 T 3 -155.1114892 0.947712E-03 0.106E-01 0.21 1.0 T 4 -155.1125542 -0.106506E-02 0.460E-02 0.15 1.0 T 5 -155.1126798 -0.125580E-03 0.224E-02 0.16 1.0 T 6 -155.1127515 -0.716906E-04 0.391E-03 0.16 2.6 T 7 -155.1127459 0.556821E-05 0.680E-03 0.17 1.5 T 8 -155.1127509 -0.495618E-05 0.328E-03 0.16 3.1 T 9 -155.1127520 -0.109767E-05 0.168E-03 0.16 6.0 T 10 -155.1127519 0.101975E-06 0.164E-03 0.16 6.1 T 11 -155.1127523 -0.374409E-06 0.252E-04 0.16 39.9 T 12 -155.1127523 0.103196E-08 0.201E-04 0.16 49.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.043 sec * total energy : -153.0276385 Eh change -0.5420499E-04 Eh gradient norm : 0.0025611 Eh/α predicted -0.2724132E-04 ( -49.74%) displ. norm : 0.3671631 α lambda -0.8809329E-04 maximum displ.: 0.1851560 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -155.1147776 -0.155115E+03 0.539E-02 0.17 0.0 T 2 -155.0975627 0.172149E-01 0.349E-01 0.09 1.0 T 3 -155.1144499 -0.168872E-01 0.602E-02 0.19 1.0 T 4 -155.1147955 -0.345626E-03 0.386E-02 0.17 1.0 T 5 -155.1148218 -0.263541E-04 0.163E-02 0.17 1.0 T 6 -155.1148133 0.854659E-05 0.155E-02 0.17 1.0 T 7 -155.1148391 -0.257890E-04 0.805E-03 0.17 1.2 T 8 -155.1148466 -0.754681E-05 0.279E-03 0.17 3.6 T 9 -155.1148475 -0.904710E-06 0.626E-04 0.16 16.1 T 10 -155.1148476 -0.330241E-07 0.268E-04 0.16 37.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.043 sec * total energy : -153.0277066 Eh change -0.6812038E-04 Eh gradient norm : 0.0022135 Eh/α predicted -0.4998663E-04 ( -26.62%) displ. norm : 0.4290201 α lambda -0.8597254E-04 maximum displ.: 0.2225383 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -155.1155897 -0.155116E+03 0.611E-02 0.17 0.0 T 2 -155.1010555 0.145342E-01 0.323E-01 0.10 1.0 T 3 -155.1150725 -0.140169E-01 0.737E-02 0.20 1.0 T 4 -155.1155470 -0.474521E-03 0.483E-02 0.17 1.0 T 5 -155.1156230 -0.760368E-04 0.197E-02 0.17 1.0 T 6 -155.1155978 0.252255E-04 0.203E-02 0.17 1.0 T 7 -155.1156406 -0.427497E-04 0.108E-02 0.17 1.0 T 8 -155.1156550 -0.144621E-04 0.296E-03 0.17 3.4 T 9 -155.1156559 -0.889953E-06 0.678E-04 0.17 14.8 T 10 -155.1156559 -0.259859E-07 0.381E-04 0.17 26.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.043 sec * total energy : -153.0277761 Eh change -0.6950711E-04 Eh gradient norm : 0.0023448 Eh/α predicted -0.5090130E-04 ( -26.77%) displ. norm : 0.4428149 α lambda -0.8753518E-04 maximum displ.: 0.2308497 α in ANC's #2, #7, #3, ... * RMSD in coord.: 0.9346138 α energy gain -0.1320201E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0052966945724155E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010135 0.010212 0.010356 0.010450 0.010461 0.010721 0.010745 0.010969 0.011250 0.011381 0.011454 Highest eigenvalues 2.164058 2.168413 2.187940 2.229073 2.229624 2.241199 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -155.1161585 -0.155116E+03 0.663E-02 0.17 0.0 T 2 -155.1064466 0.971184E-02 0.268E-01 0.11 1.0 T 3 -155.1153159 -0.886924E-02 0.923E-02 0.21 1.0 T 4 -155.1160183 -0.702404E-03 0.549E-02 0.18 1.0 T 5 -155.1162071 -0.188831E-03 0.186E-02 0.17 1.0 T 6 -155.1161428 0.643392E-04 0.222E-02 0.18 1.0 T 7 -155.1161922 -0.494433E-04 0.124E-02 0.17 1.0 T 8 -155.1162122 -0.199952E-04 0.266E-03 0.17 3.8 T 9 -155.1162127 -0.526081E-06 0.825E-04 0.17 12.2 T 10 -155.1162127 -0.820197E-08 0.572E-04 0.17 17.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.043 sec * total energy : -153.0278455 Eh change -0.6942301E-04 Eh gradient norm : 0.0022181 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0380666 α lambda -0.2777411E-04 maximum displ.: 0.0122175 α in ANC's #4, #10, #20, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -155.1173547 -0.155117E+03 0.875E-03 0.17 0.0 T 2 -155.1173521 0.262184E-05 0.818E-03 0.17 1.2 T 3 -155.1172979 0.542144E-04 0.209E-02 0.16 1.0 T 4 -155.1173451 -0.471954E-04 0.104E-02 0.17 1.0 T 5 -155.1173537 -0.858504E-05 0.323E-03 0.17 3.1 T 6 -155.1173550 -0.136615E-05 0.798E-04 0.17 12.6 T 7 -155.1173551 -0.315770E-07 0.328E-04 0.17 30.6 T 8 -155.1173551 -0.101935E-07 0.180E-04 0.17 56.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -153.0278696 Eh change -0.2401796E-04 Eh gradient norm : 0.0011264 Eh/α predicted -0.1407381E-04 ( -41.40%) displ. norm : 0.2138825 α lambda -0.7100053E-04 maximum displ.: 0.0753483 α in ANC's #4, #10, #20, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -155.1193613 -0.155119E+03 0.454E-02 0.16 0.0 T 2 -155.1191593 0.201955E-03 0.556E-02 0.18 1.0 T 3 -155.1163461 0.281321E-02 0.149E-01 0.13 1.0 T 4 -155.1191920 -0.284587E-02 0.440E-02 0.18 1.0 T 5 -155.1193542 -0.162283E-03 0.121E-02 0.17 1.0 T 6 -155.1193676 -0.133905E-04 0.661E-03 0.17 1.5 T 7 -155.1193670 0.640890E-06 0.542E-03 0.17 1.9 T 8 -155.1193707 -0.368849E-05 0.135E-03 0.17 7.5 T 9 -155.1193708 -0.152974E-06 0.581E-04 0.17 17.3 T 10 -155.1193709 -0.340438E-07 0.241E-04 0.17 41.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.043 sec * total energy : -153.0279177 Eh change -0.4809821E-04 Eh gradient norm : 0.0029460 Eh/α predicted -0.3622253E-04 ( -24.69%) displ. norm : 0.0373563 α lambda -0.1784602E-04 maximum displ.: 0.0169697 α in ANC's #4, #10, #2, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -155.1184966 -0.155118E+03 0.803E-03 0.17 0.0 T 2 -155.1182783 0.218282E-03 0.406E-02 0.15 1.0 T 3 -155.1184883 -0.210034E-03 0.109E-02 0.17 1.0 T 4 -155.1184984 -0.100515E-04 0.403E-03 0.17 2.5 T 5 -155.1184989 -0.541597E-06 0.113E-03 0.17 8.9 T 6 -155.1184989 -0.329395E-07 0.524E-04 0.17 19.2 T 7 -155.1184990 -0.496013E-08 0.269E-04 0.17 37.3 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.043 sec * total energy : -153.0279337 Eh change -0.1608678E-04 Eh gradient norm : 0.0020305 Eh/α predicted -0.8935655E-05 ( -44.45%) displ. norm : 0.1854525 α lambda -0.6654152E-04 maximum displ.: 0.0826438 α in ANC's #4, #10, #2, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -155.1158035 -0.155116E+03 0.382E-02 0.17 0.0 T 2 -155.1070008 0.880275E-02 0.250E-01 0.11 1.0 T 3 -155.1155756 -0.857485E-02 0.556E-02 0.19 1.0 T 4 -155.1157945 -0.218924E-03 0.250E-02 0.18 1.0 T 5 -155.1158446 -0.500788E-04 0.116E-02 0.16 1.0 T 6 -155.1158443 0.369831E-06 0.697E-03 0.17 1.4 T 7 -155.1158495 -0.527817E-05 0.366E-03 0.17 2.7 T 8 -155.1158505 -0.986598E-06 0.203E-03 0.17 4.9 T 9 -155.1158510 -0.488445E-06 0.673E-04 0.17 14.9 T 10 -155.1158511 -0.468520E-07 0.221E-04 0.17 45.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.042 sec * total energy : -153.0279787 Eh change -0.4496030E-04 Eh gradient norm : 0.0016275 Eh/α predicted -0.3441508E-04 ( -23.45%) displ. norm : 0.2518773 α lambda -0.3114561E-04 maximum displ.: 0.1156429 α in ANC's #4, #10, #2, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -155.1143675 -0.155114E+03 0.488E-02 0.18 0.0 T 2 -155.0951113 0.192562E-01 0.368E-01 0.09 1.0 T 3 -155.1140800 -0.189687E-01 0.669E-02 0.19 1.0 T 4 -155.1143627 -0.282721E-03 0.310E-02 0.18 1.0 T 5 -155.1144439 -0.811114E-04 0.149E-02 0.17 1.0 T 6 -155.1144313 0.126002E-04 0.109E-02 0.17 1.0 T 7 -155.1144436 -0.123650E-04 0.594E-03 0.17 1.7 T 8 -155.1144461 -0.245320E-05 0.375E-03 0.17 2.7 T 9 -155.1144478 -0.169428E-05 0.136E-03 0.17 7.4 T 10 -155.1144480 -0.189691E-06 0.557E-04 0.17 18.0 T 11 -155.1144480 -0.264761E-07 0.166E-04 0.17 60.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0280122 Eh change -0.3351814E-04 Eh gradient norm : 0.0031620 Eh/α predicted -0.1601210E-04 ( -52.23%) displ. norm : 0.1737655 α lambda -0.3627161E-04 maximum displ.: 0.0824927 α in ANC's #4, #10, #2, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -155.1150087 -0.155115E+03 0.311E-02 0.17 0.0 T 2 -155.1108372 0.417147E-02 0.175E-01 0.12 1.0 T 3 -155.1148394 -0.400218E-02 0.465E-02 0.19 1.0 T 4 -155.1150140 -0.174638E-03 0.179E-02 0.17 1.0 T 5 -155.1150284 -0.144099E-04 0.105E-02 0.17 1.0 T 6 -155.1150363 -0.787974E-05 0.375E-03 0.17 2.7 T 7 -155.1150381 -0.176738E-05 0.154E-03 0.17 6.5 T 8 -155.1150382 -0.115526E-06 0.780E-04 0.17 12.9 T 9 -155.1150383 -0.569556E-07 0.243E-04 0.17 41.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.043 sec * total energy : -153.0280449 Eh change -0.3265677E-04 Eh gradient norm : 0.0026607 Eh/α predicted -0.1868357E-04 ( -42.79%) displ. norm : 0.3778539 α lambda -0.8156844E-04 maximum displ.: 0.1822131 α in ANC's #4, #10, #2, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -155.1164724 -0.155116E+03 0.644E-02 0.18 0.0 T 2 -155.0856876 0.307848E-01 0.467E-01 0.08 1.0 T 3 -155.1159688 -0.302812E-01 0.872E-02 0.21 1.0 T 4 -155.1164215 -0.452716E-03 0.432E-02 0.19 1.0 T 5 -155.1165788 -0.157296E-03 0.222E-02 0.17 1.0 T 6 -155.1165439 0.348978E-04 0.175E-02 0.18 1.0 T 7 -155.1165738 -0.299373E-04 0.102E-02 0.17 1.0 T 8 -155.1165816 -0.771719E-05 0.654E-03 0.17 1.5 T 9 -155.1165867 -0.515760E-05 0.231E-03 0.17 4.3 T 10 -155.1165873 -0.570828E-06 0.906E-04 0.17 11.1 T 11 -155.1165874 -0.716331E-07 0.254E-04 0.17 39.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.043 sec * total energy : -153.0281099 Eh change -0.6505802E-04 Eh gradient norm : 0.0012401 Eh/α predicted -0.4660738E-04 ( -28.36%) displ. norm : 0.6328193 α lambda -0.6708182E-04 maximum displ.: 0.3126491 α in ANC's #4, #2, #10, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -155.1170715 -0.155117E+03 0.102E-01 0.19 0.0 T 2 -155.0328052 0.842663E-01 0.771E-01 0.05 1.0 T 3 -155.1160606 -0.832554E-01 0.132E-01 0.23 1.0 T 4 -155.1168013 -0.740715E-03 0.738E-02 0.21 1.0 T 5 -155.1171952 -0.393872E-03 0.470E-02 0.18 1.0 T 6 -155.1170674 0.127793E-03 0.401E-02 0.19 1.0 T 7 -155.1171784 -0.110985E-03 0.290E-02 0.19 1.0 T 8 -155.1172317 -0.533593E-04 0.210E-02 0.18 1.0 T 9 -155.1172794 -0.476553E-04 0.101E-02 0.18 1.0 T 10 -155.1172912 -0.117750E-04 0.374E-03 0.17 2.7 T 11 -155.1172927 -0.151759E-05 0.115E-03 0.17 8.7 T 12 -155.1172928 -0.150063E-06 0.323E-04 0.17 31.2 T 13 -155.1172928 0.249682E-08 0.306E-04 0.17 32.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.043 sec * total energy : -153.0281816 Eh change -0.7170628E-04 Eh gradient norm : 0.0020395 Eh/α predicted -0.3951552E-04 ( -44.89%) displ. norm : 0.2804846 α lambda -0.4074571E-04 maximum displ.: 0.1443919 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -155.1176142 -0.155118E+03 0.426E-02 0.18 0.0 T 2 -155.1128552 0.475902E-02 0.190E-01 0.12 1.0 T 3 -155.1172636 -0.440841E-02 0.633E-02 0.20 1.0 T 4 -155.1175966 -0.332999E-03 0.282E-02 0.18 1.0 T 5 -155.1176309 -0.342999E-04 0.153E-02 0.17 1.0 T 6 -155.1176443 -0.133896E-04 0.768E-03 0.18 1.3 T 7 -155.1176513 -0.703570E-05 0.344E-03 0.17 2.9 T 8 -155.1176524 -0.110146E-05 0.135E-03 0.17 7.4 T 9 -155.1176526 -0.172566E-06 0.390E-04 0.17 25.8 T 10 -155.1176526 -0.356940E-08 0.265E-04 0.17 37.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.043 sec * total energy : -153.0282187 Eh change -0.3706881E-04 Eh gradient norm : 0.0018513 Eh/α predicted -0.2197612E-04 ( -40.72%) displ. norm : 0.5208322 α lambda -0.6583890E-04 maximum displ.: 0.2755053 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -155.1182061 -0.155118E+03 0.739E-02 0.18 0.0 T 2 -155.1045768 0.136292E-01 0.319E-01 0.10 1.0 T 3 -155.1173489 -0.127720E-01 0.100E-01 0.22 1.0 T 4 -155.1180289 -0.680089E-03 0.581E-02 0.20 1.0 T 5 -155.1182735 -0.244581E-03 0.232E-02 0.17 1.0 T 6 -155.1182166 0.569338E-04 0.229E-02 0.19 1.0 T 7 -155.1182648 -0.482543E-04 0.140E-02 0.18 1.0 T 8 -155.1182882 -0.233665E-04 0.448E-03 0.18 2.2 T 9 -155.1182903 -0.204146E-05 0.120E-03 0.17 8.4 T 10 -155.1182903 -0.313035E-07 0.822E-04 0.17 12.2 T 11 -155.1182904 -0.785643E-07 0.298E-04 0.17 33.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0282994 Eh change -0.8068981E-04 Eh gradient norm : 0.0014336 Eh/α predicted -0.3689233E-04 ( -54.28%) displ. norm : 0.5329656 α lambda -0.6140182E-04 maximum displ.: 0.2881762 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -155.1166673 -0.155117E+03 0.734E-02 0.18 0.0 T 2 -155.1013511 0.153162E-01 0.337E-01 0.10 1.0 T 3 -155.1159393 -0.145882E-01 0.942E-02 0.22 1.0 T 4 -155.1165135 -0.574255E-03 0.572E-02 0.20 1.0 T 5 -155.1167486 -0.235028E-03 0.219E-02 0.17 1.0 T 6 -155.1166855 0.630442E-04 0.228E-02 0.19 1.0 T 7 -155.1167345 -0.489878E-04 0.134E-02 0.18 1.0 T 8 -155.1167557 -0.211734E-04 0.453E-03 0.18 2.2 T 9 -155.1167578 -0.211700E-05 0.103E-03 0.18 9.8 T 10 -155.1167578 -0.130315E-07 0.738E-04 0.17 13.6 T 11 -155.1167579 -0.563708E-07 0.299E-04 0.18 33.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0283780 Eh change -0.7856086E-04 Eh gradient norm : 0.0017207 Eh/α predicted -0.3457731E-04 ( -55.99%) displ. norm : 0.5682677 α lambda -0.7395682E-04 maximum displ.: 0.3147255 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -155.1168101 -0.155117E+03 0.714E-02 0.19 0.0 T 2 -155.1035211 0.132890E-01 0.314E-01 0.10 1.0 T 3 -155.1161790 -0.126578E-01 0.870E-02 0.22 1.0 T 4 -155.1167032 -0.524250E-03 0.551E-02 0.20 1.0 T 5 -155.1168877 -0.184456E-03 0.196E-02 0.17 1.0 T 6 -155.1168332 0.544840E-04 0.212E-02 0.19 1.0 T 7 -155.1168772 -0.440570E-04 0.118E-02 0.18 1.0 T 8 -155.1168937 -0.164582E-04 0.363E-03 0.18 2.8 T 9 -155.1168948 -0.111808E-05 0.888E-04 0.18 11.3 T 10 -155.1168948 0.434363E-08 0.699E-04 0.18 14.4 T 11 -155.1168949 -0.492552E-07 0.310E-04 0.18 32.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0284702 Eh change -0.9227438E-04 Eh gradient norm : 0.0023027 Eh/α predicted -0.4228709E-04 ( -54.17%) displ. norm : 0.4086420 α lambda -0.8181034E-04 maximum displ.: 0.2290638 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -155.1162144 -0.155116E+03 0.506E-02 0.18 0.0 T 2 -155.1127999 0.341447E-02 0.166E-01 0.13 1.0 T 3 -155.1157184 -0.291852E-02 0.729E-02 0.21 1.0 T 4 -155.1161774 -0.458955E-03 0.360E-02 0.19 1.0 T 5 -155.1161938 -0.164485E-04 0.212E-02 0.17 1.0 T 6 -155.1162344 -0.405922E-04 0.107E-02 0.18 1.0 T 7 -155.1162473 -0.129170E-04 0.505E-03 0.18 2.0 T 8 -155.1162503 -0.292798E-05 0.141E-03 0.18 7.1 T 9 -155.1162502 0.255590E-07 0.734E-04 0.18 13.7 T 10 -155.1162503 -0.351992E-07 0.436E-04 0.18 23.1 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.043 sec * total energy : -153.0285423 Eh change -0.7206463E-04 Eh gradient norm : 0.0022580 Eh/α predicted -0.4773853E-04 ( -33.76%) displ. norm : 0.4905321 α lambda -0.1083722E-03 maximum displ.: 0.2775273 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -155.1163457 -0.155116E+03 0.594E-02 0.18 0.0 T 2 -155.1123950 0.395071E-02 0.180E-01 0.13 1.0 T 3 -155.1156383 -0.324329E-02 0.878E-02 0.22 1.0 T 4 -155.1162723 -0.634038E-03 0.432E-02 0.19 1.0 T 5 -155.1162836 -0.113064E-04 0.287E-02 0.16 1.0 T 6 -155.1163611 -0.774108E-04 0.140E-02 0.19 1.0 T 7 -155.1163826 -0.215519E-04 0.696E-03 0.18 1.4 T 8 -155.1163883 -0.569948E-05 0.186E-03 0.18 5.4 T 9 -155.1163883 0.234927E-07 0.978E-04 0.18 10.3 T 10 -155.1163883 -0.502894E-07 0.638E-04 0.18 15.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.043 sec * total energy : -153.0286315 Eh change -0.8921392E-04 Eh gradient norm : 0.0019545 Eh/α predicted -0.6722469E-04 ( -24.65%) displ. norm : 0.6904140 α lambda -0.9324222E-04 maximum displ.: 0.3950568 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -155.1160033 -0.155116E+03 0.861E-02 0.18 0.0 T 2 -155.1114923 0.451106E-02 0.202E-01 0.13 1.0 T 3 -155.1145077 -0.301542E-02 0.133E-01 0.26 1.0 T 4 -155.1157235 -0.121577E-02 0.665E-02 0.21 1.0 T 5 -155.1157081 0.153724E-04 0.520E-02 0.16 1.0 T 6 -155.1159523 -0.244185E-03 0.277E-02 0.20 1.0 T 7 -155.1160190 -0.666794E-04 0.176E-02 0.19 1.0 T 8 -155.1160592 -0.402003E-04 0.466E-03 0.18 2.2 T 9 -155.1160598 -0.672337E-06 0.226E-03 0.18 4.5 T 10 -155.1160603 -0.457217E-06 0.122E-03 0.18 8.3 T 11 -155.1160604 -0.117479E-06 0.361E-04 0.18 27.9 T 12 -155.1160604 0.125738E-08 0.240E-04 0.18 41.8 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.043 sec * total energy : -153.0287311 Eh change -0.9959495E-04 Eh gradient norm : 0.0021518 Eh/α predicted -0.5649986E-04 ( -43.27%) displ. norm : 0.2695937 α lambda -0.5367984E-04 maximum displ.: 0.1572782 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -155.1164894 -0.155116E+03 0.371E-02 0.18 0.0 T 2 -155.1162574 0.231988E-03 0.586E-02 0.16 1.0 T 3 -155.1160604 0.197018E-03 0.654E-02 0.21 1.0 T 4 -155.1164940 -0.433591E-03 0.200E-02 0.18 1.0 T 5 -155.1164266 0.674278E-04 0.213E-02 0.17 1.0 T 6 -155.1164932 -0.666466E-04 0.502E-03 0.18 2.0 T 7 -155.1164966 -0.333865E-05 0.173E-03 0.18 5.8 T 8 -155.1164968 -0.217043E-06 0.697E-04 0.18 14.4 T 9 -155.1164968 0.189917E-07 0.510E-04 0.18 19.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.043 sec * total energy : -153.0287791 Eh change -0.4797395E-04 Eh gradient norm : 0.0019294 Eh/α predicted -0.2879363E-04 ( -39.98%) displ. norm : 0.5852815 α lambda -0.1005094E-03 maximum displ.: 0.3408977 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -155.1175160 -0.155118E+03 0.915E-02 0.18 0.0 T 2 -155.1172904 0.225620E-03 0.113E-01 0.17 1.0 T 3 -155.1168352 0.455127E-03 0.914E-02 0.22 1.0 T 4 -155.1161572 0.678052E-03 0.115E-01 0.14 1.0 T 5 -155.1171464 -0.989196E-03 0.519E-02 0.22 1.0 T 6 -155.1174874 -0.340995E-03 0.197E-02 0.19 1.0 T 7 -155.1175313 -0.439101E-04 0.102E-02 0.18 1.0 T 8 -155.1175339 -0.265761E-05 0.795E-03 0.18 1.3 T 9 -155.1175423 -0.841386E-05 0.121E-03 0.18 8.3 T 10 -155.1175422 0.153876E-06 0.142E-03 0.18 7.1 T 11 -155.1175424 -0.252942E-06 0.255E-04 0.18 39.4 T 12 -155.1175424 -0.287287E-09 0.148E-04 0.18 68.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.043 sec * total energy : -153.0288980 Eh change -0.1188778E-03 Eh gradient norm : 0.0021231 Eh/α predicted -0.5790893E-04 ( -51.29%) displ. norm : 0.4478903 α lambda -0.9712336E-04 maximum displ.: 0.2655152 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -155.1165818 -0.155117E+03 0.690E-02 0.18 0.0 T 2 -155.1165590 0.227863E-04 0.845E-02 0.18 1.0 T 3 -155.1165506 0.843504E-05 0.352E-02 0.19 1.0 T 4 -155.1117575 0.479307E-02 0.191E-01 0.12 1.0 T 5 -155.1164741 -0.471653E-02 0.302E-02 0.20 1.0 T 6 -155.1165882 -0.114106E-03 0.750E-03 0.18 1.3 T 7 -155.1165951 -0.695124E-05 0.392E-03 0.18 2.6 T 8 -155.1165949 0.194272E-06 0.270E-03 0.18 3.7 T 9 -155.1165958 -0.883520E-06 0.568E-04 0.18 17.7 T 10 -155.1165958 -0.106850E-07 0.415E-04 0.18 24.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.043 sec * total energy : -153.0289844 Eh change -0.8647850E-04 Eh gradient norm : 0.0021804 Eh/α predicted -0.5830572E-04 ( -32.58%) displ. norm : 0.5103196 α lambda -0.1346586E-03 maximum displ.: 0.3005219 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -155.1174964 -0.155117E+03 0.828E-02 0.18 0.0 T 2 -155.1173848 0.111666E-03 0.110E-01 0.20 1.0 T 3 -155.1169701 0.414644E-03 0.730E-02 0.15 1.0 T 4 -155.1166883 0.281850E-03 0.938E-02 0.23 1.0 T 5 -155.1171913 -0.502980E-03 0.480E-02 0.21 1.0 T 6 -155.1174927 -0.301427E-03 0.141E-02 0.19 1.0 T 7 -155.1175159 -0.232543E-04 0.655E-03 0.18 1.5 T 8 -155.1175161 -0.173604E-06 0.548E-03 0.18 1.8 T 9 -155.1175197 -0.361054E-05 0.152E-03 0.18 6.6 T 10 -155.1175200 -0.259493E-06 0.616E-04 0.18 16.3 T 11 -155.1175200 -0.359033E-07 0.198E-04 0.18 50.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.042 sec * total energy : -153.0291019 Eh change -0.1174858E-03 Eh gradient norm : 0.0021171 Eh/α predicted -0.8486651E-04 ( -27.76%) displ. norm : 0.6462657 α lambda -0.1593697E-03 maximum displ.: 0.3849005 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -155.1163013 -0.155116E+03 0.109E-01 0.17 0.0 T 2 -155.1160000 0.301274E-03 0.155E-01 0.21 1.0 T 3 -155.1148306 0.116937E-02 0.116E-01 0.14 1.0 T 4 -155.1154546 -0.623970E-03 0.974E-02 0.24 1.0 T 5 -155.1159366 -0.481975E-03 0.546E-02 0.22 1.0 T 6 -155.1162763 -0.339780E-03 0.224E-02 0.19 1.0 T 7 -155.1163308 -0.544489E-04 0.121E-02 0.19 1.0 T 8 -155.1163289 0.188722E-05 0.109E-02 0.19 1.0 T 9 -155.1163454 -0.165292E-04 0.113E-03 0.18 8.9 T 10 -155.1163452 0.185926E-06 0.141E-03 0.18 7.1 T 11 -155.1163455 -0.241890E-06 0.285E-04 0.18 35.3 T 12 -155.1163455 -0.181467E-08 0.156E-04 0.18 64.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.043 sec * total energy : -153.0292441 Eh change -0.1421580E-03 Eh gradient norm : 0.0026958 Eh/α predicted -0.1129662E-03 ( -20.53%) displ. norm : 0.6524745 α lambda -0.1859797E-03 maximum displ.: 0.3865353 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -155.1169754 -0.155117E+03 0.114E-01 0.17 0.0 T 2 -155.1162155 0.759846E-03 0.183E-01 0.24 1.0 T 3 -155.1143504 0.186516E-02 0.154E-01 0.13 1.0 T 4 -155.1163517 -0.200137E-02 0.828E-02 0.23 1.0 T 5 -155.1170391 -0.687409E-03 0.184E-02 0.19 1.0 T 6 -155.1170480 -0.888912E-05 0.102E-02 0.18 1.0 T 7 -155.1170326 0.154782E-04 0.119E-02 0.19 1.0 T 8 -155.1170496 -0.170601E-04 0.222E-03 0.18 4.5 T 9 -155.1170494 0.190591E-06 0.166E-03 0.18 6.1 T 10 -155.1170497 -0.234955E-06 0.549E-04 0.18 18.3 T 11 -155.1170496 0.311158E-07 0.594E-04 0.18 16.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0294071 Eh change -0.1630639E-03 Eh gradient norm : 0.0032048 Eh/α predicted -0.1325785E-03 ( -18.70%) displ. norm : 0.7459425 α lambda -0.2119299E-03 maximum displ.: 0.4523312 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -155.1156243 -0.155116E+03 0.131E-01 0.17 0.0 T 2 -155.1146003 0.102404E-02 0.218E-01 0.25 1.0 T 3 -155.1129597 0.164059E-02 0.162E-01 0.13 1.0 T 4 -155.1149077 -0.194802E-02 0.904E-02 0.24 1.0 T 5 -155.1157005 -0.792810E-03 0.219E-02 0.18 1.0 T 6 -155.1157280 -0.274525E-04 0.132E-02 0.19 1.0 T 7 -155.1157174 0.106122E-04 0.123E-02 0.19 1.0 T 8 -155.1157337 -0.163663E-04 0.306E-03 0.18 3.3 T 9 -155.1157345 -0.744784E-06 0.148E-03 0.18 6.8 T 10 -155.1157345 -0.624507E-07 0.520E-04 0.18 19.3 T 11 -155.1157345 0.559504E-07 0.675E-04 0.18 14.9 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.043 sec * total energy : -153.0295962 Eh change -0.1890102E-03 Eh gradient norm : 0.0036437 Eh/α predicted -0.1649312E-03 ( -12.74%) displ. norm : 0.6085311 α lambda -0.2741346E-03 maximum displ.: 0.3567970 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -155.1199322 -0.155120E+03 0.115E-01 0.17 0.0 T 2 -155.1185670 0.136516E-02 0.213E-01 0.27 1.0 T 3 -155.1184026 0.164459E-03 0.139E-01 0.14 1.0 T 4 -155.1195456 -0.114303E-02 0.704E-02 0.23 1.0 T 5 -155.1192458 0.299821E-03 0.732E-02 0.15 1.0 T 6 -155.1200143 -0.768563E-03 0.208E-02 0.20 1.0 T 7 -155.1200604 -0.460114E-04 0.113E-02 0.19 1.0 T 8 -155.1200744 -0.140333E-04 0.481E-03 0.19 2.1 T 9 -155.1200761 -0.171965E-05 0.157E-03 0.18 6.4 T 10 -155.1200762 -0.796562E-07 0.129E-03 0.18 7.8 T 11 -155.1200764 -0.161496E-06 0.465E-04 0.18 21.6 T 12 -155.1200764 -0.166452E-07 0.953E-05 0.18 105.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.043 sec * total energy : -153.0298162 Eh change -0.2200143E-03 Eh gradient norm : 0.0047245 Eh/α predicted -0.1878309E-03 ( -14.63%) displ. norm : 0.7707364 α lambda -0.3276709E-03 maximum displ.: 0.4790538 α in ANC's #4, #5, #3, ... * RMSD in coord.: 0.9594416 α energy gain -0.2040055E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0044469689878400E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010144 0.010219 0.010321 0.010417 0.010475 0.010658 0.010679 0.010909 0.011154 0.011276 0.011457 Highest eigenvalues 2.164936 2.166175 2.183999 2.230813 2.234746 2.240259 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -155.1176936 -0.155118E+03 0.137E-01 0.18 0.0 T 2 -155.1160382 0.165541E-02 0.255E-01 0.29 1.0 T 3 -155.1167069 -0.668635E-03 0.135E-01 0.15 1.0 T 4 -155.1173546 -0.647780E-03 0.771E-02 0.24 1.0 T 5 -155.1159246 0.143005E-02 0.113E-01 0.14 1.0 T 6 -155.1178143 -0.188973E-02 0.258E-02 0.21 1.0 T 7 -155.1178748 -0.605223E-04 0.161E-02 0.20 1.0 T 8 -155.1178986 -0.237788E-04 0.922E-03 0.19 1.1 T 9 -155.1179088 -0.101852E-04 0.193E-03 0.19 5.2 T 10 -155.1179086 0.233993E-06 0.188E-03 0.19 5.4 T 11 -155.1179089 -0.339470E-06 0.808E-04 0.19 12.4 T 12 -155.1179090 -0.729609E-07 0.159E-04 0.19 63.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.043 sec * total energy : -153.0301127 Eh change -0.2965413E-03 Eh gradient norm : 0.0046410 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0877600 α lambda -0.1492990E-03 maximum displ.: 0.0350381 α in ANC's #23, #5, #16, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -155.1183788 -0.155118E+03 0.222E-02 0.19 0.0 T 2 -155.1182360 0.142865E-03 0.379E-02 0.21 1.0 T 3 -155.1183004 -0.644052E-04 0.327E-02 0.18 1.0 T 4 -155.1183837 -0.832947E-04 0.126E-02 0.19 1.0 T 5 -155.1183861 -0.240056E-05 0.330E-03 0.19 3.0 T 6 -155.1183862 -0.113802E-06 0.210E-03 0.19 4.8 T 7 -155.1183867 -0.481456E-06 0.649E-04 0.19 15.5 T 8 -155.1183867 -0.343005E-08 0.230E-04 0.19 43.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -153.0302387 Eh change -0.1260222E-03 Eh gradient norm : 0.0023513 Eh/α predicted -0.7522538E-04 ( -40.31%) displ. norm : 0.2851408 α lambda -0.3214610E-03 maximum displ.: 0.1057268 α in ANC's #23, #5, #15, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -155.1187706 -0.155119E+03 0.649E-02 0.18 0.0 T 2 -155.1180949 0.675685E-03 0.953E-02 0.25 1.0 T 3 -155.1180882 0.671507E-05 0.958E-02 0.16 1.0 T 4 -155.1187835 -0.695306E-03 0.427E-02 0.20 1.0 T 5 -155.1186928 0.907061E-04 0.304E-02 0.18 1.0 T 6 -155.1188070 -0.114197E-03 0.127E-02 0.20 1.0 T 7 -155.1188275 -0.204921E-04 0.464E-03 0.19 2.2 T 8 -155.1188296 -0.210182E-05 0.970E-04 0.19 10.4 T 9 -155.1188295 0.333465E-07 0.103E-03 0.19 9.7 T 10 -155.1188296 -0.553748E-07 0.388E-04 0.19 25.9 T 11 -155.1188296 -0.797357E-08 0.154E-04 0.19 65.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0304448 Eh change -0.2060822E-03 Eh gradient norm : 0.0034855 Eh/α predicted -0.1738060E-03 ( -15.66%) displ. norm : 0.1874504 α lambda -0.1080066E-03 maximum displ.: 0.0777804 α in ANC's #5, #23, #15, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -155.1189462 -0.155119E+03 0.394E-02 0.19 0.0 T 2 -155.1186271 0.319073E-03 0.675E-02 0.23 1.0 T 3 -155.1187293 -0.102133E-03 0.546E-02 0.17 1.0 T 4 -155.1189430 -0.213706E-03 0.254E-02 0.20 1.0 T 5 -155.1189180 0.249714E-04 0.180E-02 0.18 1.0 T 6 -155.1189631 -0.451129E-04 0.584E-03 0.20 1.7 T 7 -155.1189678 -0.467023E-05 0.156E-03 0.19 6.5 T 8 -155.1189680 -0.185521E-06 0.489E-04 0.19 20.5 T 9 -155.1189680 0.766184E-08 0.476E-04 0.19 21.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.043 sec * total energy : -153.0305309 Eh change -0.8605125E-04 Eh gradient norm : 0.0036318 Eh/α predicted -0.5590247E-04 ( -35.04%) displ. norm : 0.2919619 α lambda -0.1587899E-03 maximum displ.: 0.1313649 α in ANC's #5, #1, #13, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -155.1190408 -0.155119E+03 0.582E-02 0.19 0.0 T 2 -155.1183346 0.706171E-03 0.111E-01 0.25 1.0 T 3 -155.1188403 -0.505645E-03 0.660E-02 0.17 1.0 T 4 -155.1190519 -0.211584E-03 0.335E-02 0.21 1.0 T 5 -155.1188295 0.222368E-03 0.417E-02 0.17 1.0 T 6 -155.1190887 -0.259146E-03 0.854E-03 0.20 1.2 T 7 -155.1190977 -0.906192E-05 0.312E-03 0.20 3.2 T 8 -155.1190986 -0.930756E-06 0.131E-03 0.19 7.6 T 9 -155.1190987 -0.804012E-07 0.536E-04 0.19 18.8 T 10 -155.1190987 0.284035E-08 0.417E-04 0.19 24.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.043 sec * total energy : -153.0306574 Eh change -0.1265824E-03 Eh gradient norm : 0.0027315 Eh/α predicted -0.8616326E-04 ( -31.93%) displ. norm : 0.3895083 α lambda -0.1883554E-03 maximum displ.: 0.1837951 α in ANC's #5, #3, #13, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -155.1187439 -0.155119E+03 0.757E-02 0.19 0.0 T 2 -155.1174761 0.126777E-02 0.160E-01 0.28 1.0 T 3 -155.1187674 -0.129130E-02 0.665E-02 0.19 1.0 T 4 -155.1188697 -0.102326E-03 0.306E-02 0.20 1.0 T 5 -155.1187442 0.125504E-03 0.297E-02 0.18 1.0 T 6 -155.1188581 -0.113838E-03 0.113E-02 0.21 1.0 T 7 -155.1188734 -0.153184E-04 0.236E-03 0.20 4.3 T 8 -155.1188735 -0.112450E-06 0.164E-03 0.20 6.1 T 9 -155.1188736 -0.104841E-06 0.659E-04 0.20 15.2 T 10 -155.1188736 -0.344647E-08 0.386E-04 0.20 26.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.043 sec * total energy : -153.0308146 Eh change -0.1571147E-03 Eh gradient norm : 0.0031154 Eh/α predicted -0.1084770E-03 ( -30.96%) displ. norm : 0.5188100 α lambda -0.2517513E-03 maximum displ.: 0.2509671 α in ANC's #5, #3, #13, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -155.1178985 -0.155118E+03 0.101E-01 0.19 0.0 T 2 -155.1157579 0.214059E-02 0.227E-01 0.34 1.0 T 3 -155.1181299 -0.237203E-02 0.752E-02 0.22 1.0 T 4 -155.1180296 0.100283E-03 0.456E-02 0.18 1.0 T 5 -155.1176383 0.391337E-03 0.736E-02 0.26 1.0 T 6 -155.1181911 -0.552850E-03 0.659E-03 0.21 1.5 T 7 -155.1181928 -0.168265E-05 0.439E-03 0.21 2.3 T 8 -155.1181941 -0.130699E-05 0.234E-03 0.20 4.3 T 9 -155.1181942 -0.946892E-07 0.118E-03 0.20 8.5 T 10 -155.1181943 -0.746461E-07 0.605E-04 0.20 16.6 T 11 -155.1181943 0.293139E-08 0.320E-04 0.20 31.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0310352 Eh change -0.2205966E-03 Eh gradient norm : 0.0047566 Eh/α predicted -0.1597568E-03 ( -27.58%) displ. norm : 0.6171067 α lambda -0.3360873E-03 maximum displ.: 0.3056775 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -155.1168298 -0.155117E+03 0.124E-01 0.19 0.0 T 2 -155.1137923 0.303748E-02 0.291E-01 0.39 1.0 T 3 -155.1171412 -0.334891E-02 0.885E-02 0.25 1.0 T 4 -155.1170451 0.961645E-04 0.593E-02 0.19 1.0 T 5 -155.1166757 0.369337E-03 0.903E-02 0.28 1.0 T 6 -155.1173538 -0.678093E-03 0.111E-02 0.22 1.0 T 7 -155.1173625 -0.872331E-05 0.597E-03 0.21 1.7 T 8 -155.1173648 -0.229849E-05 0.340E-03 0.21 3.0 T 9 -155.1173650 -0.116667E-06 0.161E-03 0.21 6.2 T 10 -155.1173651 -0.139463E-06 0.797E-04 0.21 12.6 T 11 -155.1173651 0.642538E-08 0.436E-04 0.21 23.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0313282 Eh change -0.2930681E-03 Eh gradient norm : 0.0062553 Eh/α predicted -0.2320386E-03 ( -20.82%) displ. norm : 0.6148353 α lambda -0.4000920E-03 maximum displ.: 0.3156410 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -155.1169188 -0.155117E+03 0.129E-01 0.20 0.0 T 2 -155.1137649 0.315381E-02 0.307E-01 0.41 1.0 T 3 -155.1172707 -0.350575E-02 0.907E-02 0.27 1.0 T 4 -155.1173486 -0.779002E-04 0.525E-02 0.20 1.0 T 5 -155.1170091 0.339466E-03 0.833E-02 0.28 1.0 T 6 -155.1175438 -0.534666E-03 0.731E-03 0.22 1.4 T 7 -155.1175450 -0.122930E-05 0.440E-03 0.22 2.3 T 8 -155.1175456 -0.576383E-06 0.288E-03 0.22 3.5 T 9 -155.1175458 -0.151114E-06 0.125E-03 0.22 8.0 T 10 -155.1175458 -0.108279E-07 0.710E-04 0.22 14.2 T 11 -155.1175458 -0.969032E-08 0.390E-04 0.22 25.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0316761 Eh change -0.3478941E-03 Eh gradient norm : 0.0066452 Eh/α predicted -0.2756701E-03 ( -20.76%) displ. norm : 0.6442488 α lambda -0.4563809E-03 maximum displ.: 0.3416068 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -155.1164432 -0.155116E+03 0.143E-01 0.20 0.0 T 2 -155.1128297 0.361351E-02 0.344E-01 0.45 1.0 T 3 -155.1169263 -0.409661E-02 0.998E-02 0.30 1.0 T 4 -155.1171846 -0.258267E-03 0.487E-02 0.22 1.0 T 5 -155.1169776 0.206964E-03 0.701E-02 0.28 1.0 T 6 -155.1172775 -0.299830E-03 0.119E-02 0.23 1.0 T 7 -155.1172939 -0.164596E-04 0.367E-03 0.24 2.7 T 8 -155.1172943 -0.407541E-06 0.270E-03 0.24 3.7 T 9 -155.1172944 -0.544774E-07 0.120E-03 0.24 8.4 T 10 -155.1172944 -0.254334E-07 0.602E-04 0.24 16.7 T 11 -155.1172944 -0.136871E-07 0.425E-04 0.24 23.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0320832 Eh change -0.4070562E-03 Eh gradient norm : 0.0061216 Eh/α predicted -0.3229022E-03 ( -20.67%) displ. norm : 0.6995130 α lambda -0.5461826E-03 maximum displ.: 0.3839654 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -155.1160823 -0.155116E+03 0.164E-01 0.22 0.0 T 2 -155.1117261 0.435619E-02 0.394E-01 0.50 1.0 T 3 -155.1168282 -0.510217E-02 0.112E-01 0.34 1.0 T 4 -155.1172600 -0.431721E-03 0.475E-02 0.25 1.0 T 5 -155.1172468 0.131256E-04 0.427E-02 0.27 1.0 T 6 -155.1172423 0.450729E-05 0.255E-02 0.24 1.0 T 7 -155.1173171 -0.747834E-04 0.313E-03 0.26 3.2 T 8 -155.1173173 -0.208627E-06 0.276E-03 0.26 3.6 T 9 -155.1173174 -0.507319E-07 0.142E-03 0.26 7.1 T 10 -155.1173174 -0.295912E-07 0.667E-04 0.26 15.1 T 11 -155.1173174 -0.154341E-07 0.341E-04 0.26 29.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0325819 Eh change -0.4986855E-03 Eh gradient norm : 0.0062504 Eh/α predicted -0.4067198E-03 ( -18.44%) displ. norm : 0.7426310 α lambda -0.6580738E-03 maximum displ.: 0.4196557 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -155.1156422 -0.155116E+03 0.185E-01 0.24 0.0 T 2 -155.1102285 0.541368E-02 0.450E-01 0.56 1.0 T 3 -155.1167746 -0.654604E-02 0.123E-01 0.40 1.0 T 4 -155.1174193 -0.644731E-03 0.474E-02 0.30 1.0 T 5 -155.1174393 -0.199767E-04 0.228E-02 0.30 1.0 T 6 -155.1174417 -0.245051E-05 0.134E-02 0.30 1.0 T 7 -155.1174539 -0.122204E-04 0.463E-03 0.30 2.2 T 8 -155.1174539 -0.990130E-08 0.321E-03 0.30 3.1 T 9 -155.1174542 -0.233985E-06 0.196E-03 0.30 5.1 T 10 -155.1174544 -0.231072E-06 0.977E-04 0.30 10.3 T 11 -155.1174544 0.132874E-08 0.695E-04 0.30 14.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0331971 Eh change -0.6152321E-03 Eh gradient norm : 0.0080837 Eh/α predicted -0.5105032E-03 ( -17.02%) displ. norm : 0.7778724 α lambda -0.8386743E-03 maximum displ.: 0.4455473 α in ANC's #5, #3, #15, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -155.1152731 -0.155115E+03 0.212E-01 0.29 0.0 T 2 -155.1080169 0.725625E-02 0.527E-01 0.66 1.0 T 3 -155.1170270 -0.901017E-02 0.140E-01 0.49 1.0 T 4 -155.1180959 -0.106882E-02 0.498E-02 0.38 1.0 T 5 -155.1181012 -0.534538E-05 0.232E-02 0.37 1.0 T 6 -155.1181173 -0.160434E-04 0.198E-02 0.38 1.0 T 7 -155.1181278 -0.105643E-04 0.707E-03 0.38 1.4 T 8 -155.1181280 -0.223642E-06 0.344E-03 0.38 2.9 T 9 -155.1181283 -0.231252E-06 0.218E-03 0.38 4.6 T 10 -155.1181285 -0.240432E-06 0.121E-03 0.38 8.3 T 11 -155.1181285 0.236339E-07 0.103E-03 0.38 9.8 T 12 -155.1181285 -0.317454E-07 0.311E-04 0.38 32.3 T 13 -155.1181285 -0.420968E-08 0.125E-04 0.38 80.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.043 sec * total energy : -153.0340228 Eh change -0.8256569E-03 Eh gradient norm : 0.0118726 Eh/α predicted -0.6730904E-03 ( -18.48%) displ. norm : 0.8611927 α lambda -0.1262165E-02 maximum displ.: 0.4810089 α in ANC's #5, #3, #15, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -155.1141308 -0.155114E+03 0.284E-01 0.37 0.0 T 2 -155.1017777 0.123531E-01 0.709E-01 0.84 1.0 T 3 -155.1175922 -0.158145E-01 0.193E-01 0.66 1.0 T 4 -155.1200378 -0.244559E-02 0.620E-02 0.51 1.0 T 5 -155.1200104 0.273794E-04 0.417E-02 0.51 1.0 T 6 -155.1200490 -0.385798E-04 0.334E-02 0.51 1.0 T 7 -155.1200850 -0.359405E-04 0.139E-02 0.52 1.0 T 8 -155.1200867 -0.177837E-05 0.384E-03 0.51 2.6 T 9 -155.1200868 -0.606084E-07 0.339E-03 0.52 3.0 T 10 -155.1200872 -0.409612E-06 0.223E-03 0.52 4.5 T 11 -155.1200872 0.277208E-07 0.153E-03 0.52 6.6 T 12 -155.1200873 -0.679327E-07 0.388E-04 0.52 25.9 T 13 -155.1200873 -0.459198E-08 0.160E-04 0.52 62.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.043 sec * total energy : -153.0353758 Eh change -0.1353050E-02 Eh gradient norm : 0.0200970 Eh/α predicted -0.1099128E-02 ( -18.77%) displ. norm : 0.8859395 α lambda -0.1682102E-02 maximum displ.: 0.4918915 α in ANC's #5, #3, #15, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -155.1057693 -0.155106E+03 0.328E-01 0.49 0.0 T 2 -155.0901040 0.156653E-01 0.861E-01 0.89 1.0 T 3 -155.1102200 -0.201160E-01 0.258E-01 0.76 1.0 T 4 -155.1145773 -0.435725E-02 0.731E-02 0.62 1.0 T 5 -155.1143847 0.192587E-03 0.754E-02 0.62 1.0 T 6 -155.1145997 -0.215027E-03 0.378E-02 0.62 1.0 T 7 -155.1146114 -0.116954E-04 0.200E-02 0.62 1.0 T 8 -155.1146169 -0.551358E-05 0.566E-03 0.62 1.8 T 9 -155.1146164 0.557521E-06 0.528E-03 0.62 1.9 T 10 -155.1146172 -0.779678E-06 0.334E-03 0.62 3.0 T 11 -155.1146172 -0.471684E-07 0.171E-03 0.62 5.9 T 12 -155.1146173 -0.896849E-07 0.466E-04 0.62 21.6 T 13 -155.1146173 -0.160347E-08 0.315E-04 0.62 31.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.043 sec * total energy : -153.0375989 Eh change -0.2223055E-02 Eh gradient norm : 0.0360613 Eh/α predicted -0.1501182E-02 ( -32.47%) displ. norm : 0.7060174 α lambda -0.3602905E-02 maximum displ.: 0.3555832 α in ANC's #5, #3, #15, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -155.1078030 -0.155108E+03 0.331E-01 0.58 0.0 T 2 -155.0999270 0.787601E-02 0.726E-01 0.74 1.0 T 3 -155.1126419 -0.127148E-01 0.295E-01 0.68 1.0 T 4 -155.1167069 -0.406500E-02 0.130E-01 0.60 1.0 T 5 -155.1163500 0.356828E-03 0.108E-01 0.59 1.0 T 6 -155.1167380 -0.387936E-03 0.548E-02 0.59 1.0 T 7 -155.1167547 -0.167394E-04 0.244E-02 0.58 1.0 T 8 -155.1167624 -0.764273E-05 0.887E-03 0.58 1.1 T 9 -155.1167618 0.564946E-06 0.608E-03 0.59 1.7 T 10 -155.1167629 -0.113810E-05 0.390E-03 0.59 2.6 T 11 -155.1167630 -0.597075E-07 0.173E-03 0.59 5.8 T 12 -155.1167631 -0.108335E-06 0.479E-04 0.59 21.0 T 13 -155.1167631 -0.329044E-08 0.303E-04 0.59 33.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.043 sec * total energy : -153.0428955 Eh change -0.5296637E-02 Eh gradient norm : 0.0600461 Eh/α predicted -0.2699404E-02 ( -49.04%) displ. norm : 0.6759216 α lambda -0.1011917E-01 maximum displ.: 0.2686693 α in ANC's #5, #28, #15, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -155.1092608 -0.155109E+03 0.381E-01 0.49 0.0 T 2 -155.0986600 0.106008E-01 0.927E-01 0.52 1.0 T 3 -155.1101908 -0.115308E-01 0.593E-01 0.48 1.0 T 4 -155.1193432 -0.915243E-02 0.350E-01 0.41 1.0 T 5 -155.1192356 0.107615E-03 0.193E-01 0.38 1.0 T 6 -155.1202592 -0.102362E-02 0.857E-02 0.37 1.0 T 7 -155.1203802 -0.120978E-03 0.417E-02 0.37 1.0 T 8 -155.1204029 -0.226553E-04 0.153E-02 0.37 1.0 T 9 -155.1204017 0.114334E-05 0.126E-02 0.38 1.0 T 10 -155.1204044 -0.265704E-05 0.566E-03 0.38 1.8 T 11 -155.1204048 -0.432019E-06 0.231E-03 0.38 4.4 T 12 -155.1204051 -0.261460E-06 0.672E-04 0.38 15.0 T 13 -155.1204051 -0.104755E-07 0.561E-04 0.38 17.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.043 sec * total energy : -153.0569309 Eh change -0.1403544E-01 Eh gradient norm : 0.0947390 Eh/α predicted -0.7371143E-02 ( -47.48%) displ. norm : 0.6266639 α lambda -0.1884955E-01 maximum displ.: 0.2519573 α in ANC's #28, #5, #10, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -155.1299749 -0.155130E+03 0.454E-01 0.33 0.0 T 2 -155.1262159 0.375904E-02 0.566E-01 0.45 1.0 T 3 -155.1333116 -0.709571E-02 0.267E-01 0.38 1.0 T 4 -155.1329945 0.317094E-03 0.281E-01 0.39 1.0 T 5 -155.1335682 -0.573651E-03 0.144E-01 0.37 1.0 T 6 -155.1337645 -0.196369E-03 0.466E-02 0.39 1.0 T 7 -155.1338132 -0.486753E-04 0.192E-02 0.38 1.0 T 8 -155.1338184 -0.520293E-05 0.576E-03 0.38 1.7 T 9 -155.1338189 -0.545462E-06 0.508E-03 0.38 2.0 T 10 -155.1338192 -0.254861E-06 0.288E-03 0.38 3.5 T 11 -155.1338193 -0.876135E-07 0.122E-03 0.38 8.2 T 12 -155.1338193 -0.349366E-07 0.551E-04 0.38 18.2 T 13 -155.1338193 -0.288975E-08 0.259E-04 0.38 38.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.043 sec * total energy : -153.0618275 Eh change -0.4896597E-02 Eh gradient norm : 0.1069272 Eh/α predicted -0.1312593E-01 ( 168.06%) displ. norm : 0.4086591 α lambda -0.2280227E-01 maximum displ.: 0.1730372 α in ANC's #44, #15, #49, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -155.1282037 -0.155128E+03 0.351E-01 0.44 0.0 T 2 -155.1106760 0.175278E-01 0.106E+00 0.31 1.0 T 3 -155.1321372 -0.214612E-01 0.294E-01 0.35 1.0 T 4 -155.1346457 -0.250850E-02 0.122E-01 0.37 1.0 T 5 -155.1346381 0.755055E-05 0.108E-01 0.35 1.0 T 6 -155.1347586 -0.120516E-03 0.304E-02 0.35 1.0 T 7 -155.1347997 -0.411023E-04 0.924E-03 0.35 1.1 T 8 -155.1348010 -0.130194E-05 0.746E-03 0.36 1.3 T 9 -155.1348020 -0.939225E-06 0.437E-03 0.36 2.3 T 10 -155.1348020 -0.110188E-08 0.247E-03 0.36 4.1 T 11 -155.1348021 -0.139753E-06 0.127E-03 0.36 7.9 T 12 -155.1348021 -0.317675E-08 0.114E-03 0.36 8.8 T 13 -155.1348021 -0.708317E-08 0.433E-04 0.36 23.2 T 14 -155.1348021 -0.196178E-08 0.183E-04 0.36 54.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.043 sec * total energy : -153.0607460 Eh change 0.1081565E-02 Eh gradient norm : 0.1112063 Eh/α predicted -0.1330521E-01 (*******%) displ. norm : 0.4887788 α lambda -0.2264720E-01 maximum displ.: 0.1741130 α in ANC's #49, #44, #96, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -155.1238166 -0.155124E+03 0.681E-01 0.33 0.0 T 2 -155.0957821 0.280345E-01 0.160E+00 0.45 1.0 T 3 -155.1310195 -0.352374E-01 0.185E-01 0.40 1.0 T 4 -155.1301223 0.897140E-03 0.236E-01 0.38 1.0 T 5 -155.1316384 -0.151611E-02 0.118E-01 0.39 1.0 T 6 -155.1317093 -0.708875E-04 0.323E-02 0.39 1.0 T 7 -155.1317154 -0.605068E-05 0.135E-02 0.39 1.0 T 8 -155.1317167 -0.136912E-05 0.867E-03 0.39 1.2 T 9 -155.1317170 -0.224584E-06 0.624E-03 0.39 1.6 T 10 -155.1317180 -0.103198E-05 0.240E-03 0.39 4.2 T 11 -155.1317181 -0.709582E-07 0.121E-03 0.39 8.3 T 12 -155.1317181 -0.156332E-07 0.869E-04 0.39 11.6 T 13 -155.1317181 -0.136620E-07 0.350E-04 0.39 28.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.043 sec * total energy : -153.0661831 Eh change -0.5437137E-02 Eh gradient norm : 0.0778638 Eh/α predicted -0.1402884E-01 ( 158.02%) displ. norm : 0.3129724 α lambda -0.1255076E-01 maximum displ.: 0.1022758 α in ANC's #4, #96, #20, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -155.1428332 -0.155143E+03 0.266E-01 0.35 0.0 T 2 -155.1428031 0.301157E-04 0.300E-01 0.38 1.0 T 3 -155.1432159 -0.412825E-03 0.130E-01 0.37 1.0 T 4 -155.1430918 0.124084E-03 0.793E-02 0.36 1.0 T 5 -155.1432483 -0.156464E-03 0.270E-02 0.37 1.0 T 6 -155.1432535 -0.523490E-05 0.152E-02 0.37 1.0 T 7 -155.1432562 -0.275521E-05 0.573E-03 0.37 1.8 T 8 -155.1432563 -0.999915E-07 0.364E-03 0.37 2.8 T 9 -155.1432567 -0.363152E-06 0.233E-03 0.37 4.3 T 10 -155.1432568 -0.810727E-07 0.133E-03 0.37 7.5 T 11 -155.1432568 -0.118728E-07 0.747E-04 0.37 13.5 T 12 -155.1432568 -0.232671E-08 0.443E-04 0.37 22.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.043 sec * total energy : -153.0735155 Eh change -0.7332368E-02 Eh gradient norm : 0.0590570 Eh/α predicted -0.6890086E-02 ( -6.03%) displ. norm : 0.4445443 α lambda -0.4903751E-02 maximum displ.: 0.2491690 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -155.1470043 -0.155147E+03 0.209E-01 0.37 0.0 T 2 -155.1468624 0.141929E-03 0.320E-01 0.39 1.0 T 3 -155.1472864 -0.423987E-03 0.777E-02 0.39 1.0 T 4 -155.1472105 0.759283E-04 0.903E-02 0.38 1.0 T 5 -155.1473132 -0.102768E-03 0.305E-02 0.38 1.0 T 6 -155.1473246 -0.113831E-04 0.747E-03 0.39 1.3 T 7 -155.1473255 -0.843584E-06 0.456E-03 0.39 2.2 T 8 -155.1473256 -0.111225E-06 0.200E-03 0.39 5.0 T 9 -155.1473256 -0.344141E-07 0.122E-03 0.39 8.3 T 10 -155.1473256 -0.240496E-07 0.877E-04 0.39 11.5 T 11 -155.1473256 -0.716122E-08 0.510E-04 0.39 19.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0753916 Eh change -0.1876126E-02 Eh gradient norm : 0.0525635 Eh/α predicted -0.2936418E-02 ( 56.52%) displ. norm : 0.3418503 α lambda -0.5345029E-02 maximum displ.: 0.1209596 α in ANC's #4, #29, #33, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -155.1577347 -0.155158E+03 0.139E-01 0.38 0.0 T 2 -155.1574369 0.297801E-03 0.149E-01 0.41 1.0 T 3 -155.1579372 -0.500209E-03 0.110E-01 0.39 1.0 T 4 -155.1580082 -0.710290E-04 0.554E-02 0.39 1.0 T 5 -155.1580418 -0.336612E-04 0.318E-02 0.40 1.0 T 6 -155.1580511 -0.928647E-05 0.969E-03 0.40 1.0 T 7 -155.1580515 -0.406568E-06 0.488E-03 0.40 2.1 T 8 -155.1580518 -0.223346E-06 0.188E-03 0.40 5.4 T 9 -155.1580518 -0.798325E-07 0.157E-03 0.40 6.4 T 10 -155.1580519 -0.303028E-07 0.777E-04 0.40 12.9 T 11 -155.1580519 -0.105085E-07 0.306E-04 0.40 32.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0786610 Eh change -0.3269429E-02 Eh gradient norm : 0.0456033 Eh/α predicted -0.2984831E-02 ( -8.70%) displ. norm : 0.4076797 α lambda -0.5829168E-02 maximum displ.: 0.1120253 α in ANC's #28, #5, #33, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -155.1534695 -0.155153E+03 0.191E-01 0.37 0.0 T 2 -155.1532417 0.227849E-03 0.276E-01 0.38 1.0 T 3 -155.1536456 -0.403941E-03 0.881E-02 0.38 1.0 T 4 -155.1536100 0.356399E-04 0.891E-02 0.38 1.0 T 5 -155.1536628 -0.527950E-04 0.199E-02 0.38 1.0 T 6 -155.1536714 -0.868619E-05 0.726E-03 0.38 1.4 T 7 -155.1536715 -0.765986E-07 0.365E-03 0.38 2.8 T 8 -155.1536716 -0.119075E-06 0.195E-03 0.38 5.2 T 9 -155.1536717 -0.103239E-06 0.649E-04 0.38 15.5 T 10 -155.1536717 -0.491278E-08 0.473E-04 0.38 21.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.043 sec * total energy : -153.0817029 Eh change -0.3041838E-02 Eh gradient norm : 0.0287577 Eh/α predicted -0.3398997E-02 ( 11.74%) displ. norm : 0.3054824 α lambda -0.2400211E-02 maximum displ.: 0.1104365 α in ANC's #5, #33, #28, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -155.1577550 -0.155158E+03 0.895E-02 0.37 0.0 T 2 -155.1575548 0.200255E-03 0.101E-01 0.39 1.0 T 3 -155.1578250 -0.270210E-03 0.621E-02 0.38 1.0 T 4 -155.1578566 -0.315674E-04 0.470E-02 0.38 1.0 T 5 -155.1578647 -0.816967E-05 0.153E-02 0.38 1.0 T 6 -155.1578683 -0.354206E-05 0.594E-03 0.38 1.7 T 7 -155.1578686 -0.312565E-06 0.215E-03 0.38 4.7 T 8 -155.1578687 -0.157808E-06 0.134E-03 0.38 7.5 T 9 -155.1578687 -0.630331E-08 0.993E-04 0.38 10.1 T 10 -155.1578688 -0.171358E-07 0.331E-04 0.38 30.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.043 sec * total energy : -153.0833325 Eh change -0.1629654E-02 Eh gradient norm : 0.0177447 Eh/α predicted -0.1312104E-02 ( -19.49%) displ. norm : 0.6670909 α lambda -0.2408064E-02 maximum displ.: 0.3611724 α in ANC's #5, #3, #15, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -155.1473696 -0.155147E+03 0.119E-01 0.37 0.0 T 2 -155.1473998 -0.302281E-04 0.922E-02 0.37 1.0 T 3 -155.1474312 -0.314165E-04 0.744E-02 0.36 1.0 T 4 -155.1474514 -0.201975E-04 0.507E-02 0.37 1.0 T 5 -155.1474670 -0.155998E-04 0.174E-02 0.37 1.0 T 6 -155.1474693 -0.221968E-05 0.599E-03 0.37 1.7 T 7 -155.1474696 -0.375226E-06 0.359E-03 0.37 2.8 T 8 -155.1474697 -0.893403E-07 0.189E-03 0.37 5.3 T 9 -155.1474698 -0.503335E-07 0.813E-04 0.37 12.4 T 10 -155.1474698 -0.888616E-08 0.681E-04 0.37 14.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.043 sec * total energy : -153.0847768 Eh change -0.1444282E-02 Eh gradient norm : 0.0192251 Eh/α predicted -0.1739845E-02 ( 20.46%) displ. norm : 0.7255100 α lambda -0.3027178E-02 maximum displ.: 0.2669734 α in ANC's #28, #1, #35, ... * RMSD in coord.: 0.9466349 α energy gain -0.5496063E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9958285699842161E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010105 0.010281 0.010455 0.010545 0.010594 0.010666 0.011099 0.011179 0.011422 0.011559 0.011839 Highest eigenvalues 2.106607 2.161254 2.163831 2.180573 2.230648 2.245701 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -155.1556303 -0.155156E+03 0.207E-01 0.37 0.0 T 2 -155.1556092 0.211209E-04 0.206E-01 0.38 1.0 T 3 -155.1557970 -0.187773E-03 0.952E-02 0.37 1.0 T 4 -155.1557846 0.123863E-04 0.432E-02 0.37 1.0 T 5 -155.1558174 -0.327936E-04 0.224E-02 0.36 1.0 T 6 -155.1558219 -0.450126E-05 0.876E-03 0.37 1.1 T 7 -155.1558221 -0.168944E-06 0.629E-03 0.37 1.6 T 8 -155.1558224 -0.289184E-06 0.313E-03 0.37 3.2 T 9 -155.1558225 -0.116898E-06 0.119E-03 0.37 8.4 T 10 -155.1558225 -0.459443E-07 0.640E-04 0.37 15.7 T 11 -155.1558225 -0.546919E-08 0.326E-04 0.37 30.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.043 sec * total energy : -153.0847793 Eh change -0.2476540E-05 Eh gradient norm : 0.0352051 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2021794 α lambda -0.2748804E-02 maximum displ.: 0.0875385 α in ANC's #5, #17, #105, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -155.1559263 -0.155156E+03 0.875E-02 0.36 0.0 T 2 -155.1559349 -0.861539E-05 0.880E-02 0.36 1.0 T 3 -155.1559781 -0.432268E-04 0.418E-02 0.36 1.0 T 4 -155.1559670 0.110625E-04 0.323E-02 0.37 1.0 T 5 -155.1559806 -0.135462E-04 0.105E-02 0.37 1.0 T 6 -155.1559823 -0.172313E-05 0.264E-03 0.37 3.8 T 7 -155.1559824 -0.728191E-07 0.212E-03 0.36 4.7 T 8 -155.1559825 -0.880974E-07 0.110E-03 0.37 9.1 T 9 -155.1559825 -0.350231E-07 0.381E-04 0.37 26.4 T 10 -155.1559825 -0.411094E-08 0.223E-04 0.37 45.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.043 sec * total energy : -153.0865272 Eh change -0.1747960E-02 Eh gradient norm : 0.0155829 Eh/α predicted -0.1430820E-02 ( -18.14%) displ. norm : 0.2544683 α lambda -0.1059771E-02 maximum displ.: 0.1542857 α in ANC's #5, #17, #11, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -155.1561426 -0.155156E+03 0.608E-02 0.37 0.0 T 2 -155.1561347 0.790416E-05 0.694E-02 0.37 1.0 T 3 -155.1561562 -0.214766E-04 0.390E-02 0.37 1.0 T 4 -155.1561514 0.475049E-05 0.166E-02 0.37 1.0 T 5 -155.1561598 -0.841038E-05 0.587E-03 0.37 1.7 T 6 -155.1561605 -0.688941E-06 0.264E-03 0.37 3.8 T 7 -155.1561606 -0.990397E-07 0.152E-03 0.37 6.6 T 8 -155.1561606 0.853220E-10 0.808E-04 0.37 12.4 T 9 -155.1561606 -0.122567E-07 0.354E-04 0.37 28.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.043 sec * total energy : -153.0872547 Eh change -0.7275109E-03 Eh gradient norm : 0.0065771 Eh/α predicted -0.5642055E-03 ( -22.45%) displ. norm : 0.3291799 α lambda -0.6839667E-03 maximum displ.: 0.2077052 α in ANC's #5, #17, #18, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -155.1562456 -0.155156E+03 0.634E-02 0.38 0.0 T 2 -155.1562333 0.122837E-04 0.719E-02 0.38 1.0 T 3 -155.1562557 -0.223287E-04 0.421E-02 0.38 1.0 T 4 -155.1562525 0.315800E-05 0.168E-02 0.38 1.0 T 5 -155.1562605 -0.799034E-05 0.732E-03 0.38 1.4 T 6 -155.1562610 -0.532351E-06 0.227E-03 0.38 4.4 T 7 -155.1562611 -0.684235E-07 0.107E-03 0.38 9.4 T 8 -155.1562611 -0.132246E-07 0.691E-04 0.38 14.6 T 9 -155.1562611 -0.444822E-08 0.315E-04 0.38 31.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.043 sec * total energy : -153.0878082 Eh change -0.5534493E-03 Eh gradient norm : 0.0093334 Eh/α predicted -0.3790618E-03 ( -31.51%) displ. norm : 0.4684186 α lambda -0.8165282E-03 maximum displ.: 0.2866203 α in ANC's #5, #17, #18, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -155.1562028 -0.155156E+03 0.824E-02 0.39 0.0 T 2 -155.1561969 0.591921E-05 0.794E-02 0.39 1.0 T 3 -155.1562094 -0.125121E-04 0.578E-02 0.39 1.0 T 4 -155.1562109 -0.145080E-05 0.161E-02 0.39 1.0 T 5 -155.1562174 -0.651636E-05 0.806E-03 0.39 1.2 T 6 -155.1562183 -0.919950E-06 0.199E-03 0.39 5.0 T 7 -155.1562183 -0.383434E-07 0.979E-04 0.39 10.3 T 8 -155.1562184 -0.206073E-07 0.709E-04 0.39 14.2 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -153.0884999 Eh change -0.6916878E-03 Eh gradient norm : 0.0126982 Eh/α predicted -0.4978447E-03 ( -28.02%) displ. norm : 0.5648091 α lambda -0.9178739E-03 maximum displ.: 0.3455617 α in ANC's #5, #17, #14, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -155.1562592 -0.155156E+03 0.947E-02 0.39 0.0 T 2 -155.1562572 0.202052E-05 0.864E-02 0.39 1.0 T 3 -155.1562663 -0.912904E-05 0.667E-02 0.39 1.0 T 4 -155.1562695 -0.324861E-05 0.251E-02 0.40 1.0 T 5 -155.1562772 -0.768418E-05 0.829E-03 0.39 1.2 T 6 -155.1562780 -0.742938E-06 0.205E-03 0.39 4.9 T 7 -155.1562780 -0.278833E-07 0.152E-03 0.39 6.6 T 8 -155.1562780 -0.396579E-07 0.670E-04 0.39 15.0 T 9 -155.1562780 -0.471934E-08 0.334E-04 0.39 30.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.043 sec * total energy : -153.0892864 Eh change -0.7865231E-03 Eh gradient norm : 0.0138407 Eh/α predicted -0.6053435E-03 ( -23.04%) displ. norm : 0.6094597 α lambda -0.9795016E-03 maximum displ.: 0.3837620 α in ANC's #5, #17, #2, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -155.1573856 -0.155157E+03 0.965E-02 0.40 0.0 T 2 -155.1573858 -0.194540E-06 0.856E-02 0.40 1.0 T 3 -155.1573936 -0.777082E-05 0.666E-02 0.40 1.0 T 4 -155.1573958 -0.214955E-05 0.364E-02 0.40 1.0 T 5 -155.1574055 -0.971334E-05 0.723E-03 0.40 1.4 T 6 -155.1574061 -0.603121E-06 0.262E-03 0.40 3.8 T 7 -155.1574061 -0.346226E-07 0.206E-03 0.40 4.9 T 8 -155.1574061 -0.255650E-07 0.750E-04 0.40 13.4 T 9 -155.1574061 -0.839324E-08 0.465E-04 0.40 21.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.043 sec * total energy : -153.0901405 Eh change -0.8540692E-03 Eh gradient norm : 0.0121590 Eh/α predicted -0.6716842E-03 ( -21.35%) displ. norm : 0.6567529 α lambda -0.1042553E-02 maximum displ.: 0.4293934 α in ANC's #5, #2, #17, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -155.1595266 -0.155160E+03 0.101E-01 0.40 0.0 T 2 -155.1595156 0.110108E-04 0.922E-02 0.41 1.0 T 3 -155.1595342 -0.186075E-04 0.724E-02 0.40 1.0 T 4 -155.1595450 -0.107752E-04 0.470E-02 0.40 1.0 T 5 -155.1595574 -0.124374E-04 0.792E-03 0.40 1.3 T 6 -155.1595585 -0.110568E-05 0.329E-03 0.40 3.1 T 7 -155.1595586 -0.562418E-07 0.248E-03 0.40 4.0 T 8 -155.1595586 -0.233415E-07 0.738E-04 0.40 13.6 T 9 -155.1595586 -0.120513E-07 0.368E-04 0.40 27.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.043 sec * total energy : -153.0910386 Eh change -0.8980998E-03 Eh gradient norm : 0.0080962 Eh/α predicted -0.7461151E-03 ( -16.92%) displ. norm : 0.7117347 α lambda -0.9354716E-03 maximum displ.: 0.4737644 α in ANC's #5, #2, #14, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -155.1596625 -0.155160E+03 0.108E-01 0.41 0.0 T 2 -155.1596396 0.228288E-04 0.100E-01 0.42 1.0 T 3 -155.1596672 -0.275207E-04 0.822E-02 0.41 1.0 T 4 -155.1596853 -0.181613E-04 0.474E-02 0.41 1.0 T 5 -155.1597010 -0.156968E-04 0.773E-03 0.41 1.3 T 6 -155.1597024 -0.136554E-05 0.317E-03 0.41 3.2 T 7 -155.1597025 -0.781818E-07 0.281E-03 0.41 3.6 T 8 -155.1597025 -0.450130E-07 0.727E-04 0.41 13.8 T 9 -155.1597025 -0.147272E-07 0.339E-04 0.41 29.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.043 sec * total energy : -153.0918528 Eh change -0.8141928E-03 Eh gradient norm : 0.0061323 Eh/α predicted -0.7046742E-03 ( -13.45%) displ. norm : 0.7155861 α lambda -0.8401243E-03 maximum displ.: 0.4900420 α in ANC's #5, #2, #14, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -155.1618791 -0.155162E+03 0.106E-01 0.41 0.0 T 2 -155.1618365 0.426085E-04 0.106E-01 0.42 1.0 T 3 -155.1618930 -0.564921E-04 0.817E-02 0.42 1.0 T 4 -155.1618993 -0.629609E-05 0.430E-02 0.42 1.0 T 5 -155.1619262 -0.268970E-04 0.763E-03 0.42 1.3 T 6 -155.1619278 -0.163183E-05 0.262E-03 0.42 3.8 T 7 -155.1619278 -0.260147E-07 0.283E-03 0.42 3.6 T 8 -155.1619280 -0.154313E-06 0.795E-04 0.42 12.6 T 9 -155.1619280 -0.179644E-07 0.393E-04 0.42 25.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.043 sec * total energy : -153.0925925 Eh change -0.7397029E-03 Eh gradient norm : 0.0070594 Eh/α predicted -0.6351599E-03 ( -14.13%) displ. norm : 0.7469552 α lambda -0.7876980E-03 maximum displ.: 0.5113394 α in ANC's #5, #2, #14, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -155.1609611 -0.155161E+03 0.110E-01 0.42 0.0 T 2 -155.1609383 0.227639E-04 0.102E-01 0.43 1.0 T 3 -155.1609633 -0.250019E-04 0.877E-02 0.43 1.0 T 4 -155.1609755 -0.121731E-04 0.383E-02 0.43 1.0 T 5 -155.1609965 -0.210116E-04 0.751E-03 0.43 1.3 T 6 -155.1609978 -0.129593E-05 0.257E-03 0.43 3.9 T 7 -155.1609979 -0.771163E-07 0.178E-03 0.43 5.6 T 8 -155.1609979 -0.330168E-07 0.101E-03 0.43 9.9 T 9 -155.1609979 -0.120270E-07 0.375E-04 0.43 26.8 T 10 -155.1609979 -0.501666E-08 0.196E-04 0.43 51.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.043 sec * total energy : -153.0932944 Eh change -0.7019293E-03 Eh gradient norm : 0.0080950 Eh/α predicted -0.6135950E-03 ( -12.58%) displ. norm : 0.6971022 α lambda -0.8597943E-03 maximum displ.: 0.4933451 α in ANC's #5, #2, #14, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -155.1707945 -0.155171E+03 0.972E-02 0.42 0.0 T 2 -155.1707339 0.606417E-04 0.110E-01 0.44 1.0 T 3 -155.1708514 -0.117502E-03 0.694E-02 0.43 1.0 T 4 -155.1708017 0.497004E-04 0.429E-02 0.43 1.0 T 5 -155.1708686 -0.669746E-04 0.997E-03 0.43 1.0 T 6 -155.1708710 -0.236177E-05 0.316E-03 0.43 3.2 T 7 -155.1708712 -0.145760E-06 0.238E-03 0.43 4.2 T 8 -155.1708712 -0.187978E-07 0.957E-04 0.43 10.5 T 9 -155.1708712 -0.141081E-07 0.471E-04 0.43 21.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.043 sec * total energy : -153.0939553 Eh change -0.6609282E-03 Eh gradient norm : 0.0087962 Eh/α predicted -0.6388055E-03 ( -3.35%) displ. norm : 0.7631290 α lambda -0.7957575E-03 maximum displ.: 0.5296620 α in ANC's #5, #2, #14, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -155.1659873 -0.155166E+03 0.109E-01 0.44 0.0 T 2 -155.1659805 0.684802E-05 0.934E-02 0.45 1.0 T 3 -155.1659886 -0.808791E-05 0.892E-02 0.44 1.0 T 4 -155.1659971 -0.855156E-05 0.293E-02 0.44 1.0 T 5 -155.1660175 -0.204119E-04 0.792E-03 0.44 1.3 T 6 -155.1660189 -0.131270E-05 0.309E-03 0.44 3.3 T 7 -155.1660190 -0.134937E-06 0.166E-03 0.44 6.0 T 8 -155.1660191 -0.829172E-07 0.864E-04 0.44 11.6 T 9 -155.1660191 -0.225454E-07 0.473E-04 0.44 21.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.043 sec * total energy : -153.0946014 Eh change -0.6461041E-03 Eh gradient norm : 0.0076368 Eh/α predicted -0.6295903E-03 ( -2.56%) displ. norm : 0.6246897 α lambda -0.5995732E-03 maximum displ.: 0.4417953 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -155.1674462 -0.155167E+03 0.801E-02 0.44 0.0 T 2 -155.1674408 0.542729E-05 0.747E-02 0.45 1.0 T 3 -155.1674686 -0.277886E-04 0.610E-02 0.45 1.0 T 4 -155.1674553 0.133043E-04 0.291E-02 0.44 1.0 T 5 -155.1674814 -0.261585E-04 0.836E-03 0.45 1.2 T 6 -155.1674830 -0.152487E-05 0.288E-03 0.45 3.5 T 7 -155.1674832 -0.213651E-06 0.141E-03 0.45 7.1 T 8 -155.1674832 -0.421977E-07 0.877E-04 0.45 11.5 T 9 -155.1674832 -0.189246E-08 0.429E-04 0.45 23.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.043 sec * total energy : -153.0951139 Eh change -0.5124638E-03 Eh gradient norm : 0.0073215 Eh/α predicted -0.4167775E-03 ( -18.67%) displ. norm : 0.6355686 α lambda -0.6360008E-03 maximum displ.: 0.4379675 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -155.1707355 -0.155171E+03 0.785E-02 0.44 0.0 T 2 -155.1707279 0.761693E-05 0.774E-02 0.45 1.0 T 3 -155.1707650 -0.370945E-04 0.566E-02 0.45 1.0 T 4 -155.1707517 0.132672E-04 0.315E-02 0.44 1.0 T 5 -155.1707757 -0.240295E-04 0.890E-03 0.45 1.1 T 6 -155.1707774 -0.163932E-05 0.320E-03 0.45 3.1 T 7 -155.1707777 -0.313048E-06 0.169E-03 0.45 6.0 T 8 -155.1707777 -0.407467E-07 0.103E-03 0.45 9.8 T 9 -155.1707777 -0.232419E-08 0.447E-04 0.45 22.5 T 10 -155.1707777 -0.455415E-08 0.265E-04 0.45 38.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.043 sec * total energy : -153.0956081 Eh change -0.4942251E-03 Eh gradient norm : 0.0069728 Eh/α predicted -0.4464625E-03 ( -9.66%) displ. norm : 0.5908845 α lambda -0.5073191E-03 maximum displ.: 0.3986163 α in ANC's #5, #2, #6, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -155.1734397 -0.155173E+03 0.705E-02 0.44 0.0 T 2 -155.1734350 0.477860E-05 0.706E-02 0.45 1.0 T 3 -155.1734767 -0.417374E-04 0.505E-02 0.45 1.0 T 4 -155.1734660 0.107074E-04 0.315E-02 0.44 1.0 T 5 -155.1734854 -0.194329E-04 0.940E-03 0.45 1.1 T 6 -155.1734874 -0.195836E-05 0.313E-03 0.45 3.2 T 7 -155.1734877 -0.311416E-06 0.172E-03 0.45 5.9 T 8 -155.1734877 -0.322840E-07 0.944E-04 0.45 10.7 T 9 -155.1734877 -0.953548E-09 0.506E-04 0.45 19.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.043 sec * total energy : -153.0959426 Eh change -0.3344375E-03 Eh gradient norm : 0.0073303 Eh/α predicted -0.3422250E-03 ( 2.33%) displ. norm : 0.5167935 α lambda -0.3538232E-03 maximum displ.: 0.3420014 α in ANC's #5, #2, #6, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -155.1699832 -0.155170E+03 0.659E-02 0.45 0.0 T 2 -155.1699833 -0.140182E-06 0.556E-02 0.45 1.0 T 3 -155.1699891 -0.578227E-05 0.465E-02 0.45 1.0 T 4 -155.1699922 -0.305835E-05 0.205E-02 0.45 1.0 T 5 -155.1699970 -0.482866E-05 0.601E-03 0.45 1.7 T 6 -155.1699974 -0.424745E-06 0.235E-03 0.45 4.3 T 7 -155.1699976 -0.137625E-06 0.144E-03 0.45 7.0 T 8 -155.1699976 -0.134363E-07 0.733E-04 0.45 13.7 T 9 -155.1699976 -0.611161E-08 0.291E-04 0.45 34.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.043 sec * total energy : -153.0961695 Eh change -0.2269122E-03 Eh gradient norm : 0.0063704 Eh/α predicted -0.2241625E-03 ( -1.21%) displ. norm : 0.3178365 α lambda -0.2472464E-03 maximum displ.: 0.1376590 α in ANC's #6, #5, #2, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -155.1744994 -0.155174E+03 0.413E-02 0.45 0.0 T 2 -155.1744999 -0.487972E-06 0.327E-02 0.46 1.0 T 3 -155.1745023 -0.244937E-05 0.319E-02 0.45 1.0 T 4 -155.1745056 -0.331006E-05 0.203E-02 0.45 1.0 T 5 -155.1745092 -0.357936E-05 0.492E-03 0.46 2.0 T 6 -155.1745096 -0.405395E-06 0.180E-03 0.46 5.6 T 7 -155.1745097 -0.928229E-07 0.832E-04 0.46 12.1 T 8 -155.1745097 -0.888136E-08 0.548E-04 0.46 18.3 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -153.0963434 Eh change -0.1739608E-03 Eh gradient norm : 0.0077607 Eh/α predicted -0.1361131E-03 ( -21.76%) displ. norm : 0.3668515 α lambda -0.2868771E-03 maximum displ.: 0.1639541 α in ANC's #6, #5, #2, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -155.1736499 -0.155174E+03 0.506E-02 0.46 0.0 T 2 -155.1736515 -0.157557E-05 0.445E-02 0.46 1.0 T 3 -155.1736569 -0.538399E-05 0.314E-02 0.46 1.0 T 4 -155.1736568 0.907563E-07 0.166E-02 0.46 1.0 T 5 -155.1736595 -0.274105E-05 0.559E-03 0.46 1.8 T 6 -155.1736598 -0.247231E-06 0.207E-03 0.46 4.9 T 7 -155.1736599 -0.642588E-07 0.808E-04 0.46 12.4 T 8 -155.1736599 -0.118399E-07 0.604E-04 0.46 16.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.043 sec * total energy : -153.0965538 Eh change -0.2103759E-03 Eh gradient norm : 0.0061828 Eh/α predicted -0.1627461E-03 ( -22.64%) displ. norm : 0.3878257 α lambda -0.3012136E-03 maximum displ.: 0.1946566 α in ANC's #6, #7, #2, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -155.1724259 -0.155172E+03 0.594E-02 0.47 0.0 T 2 -155.1724284 -0.252617E-05 0.536E-02 0.47 1.0 T 3 -155.1724355 -0.712254E-05 0.364E-02 0.47 1.0 T 4 -155.1724348 0.699245E-06 0.105E-02 0.48 1.0 T 5 -155.1724384 -0.358953E-05 0.589E-03 0.48 1.7 T 6 -155.1724387 -0.324853E-06 0.190E-03 0.48 5.3 T 7 -155.1724388 -0.222386E-07 0.121E-03 0.48 8.3 T 8 -155.1724388 -0.117279E-07 0.708E-04 0.48 14.2 T 9 -155.1724388 -0.149114E-08 0.440E-04 0.48 22.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.043 sec * total energy : -153.0967548 Eh change -0.2009851E-03 Eh gradient norm : 0.0074610 Eh/α predicted -0.1732610E-03 ( -13.79%) displ. norm : 0.4153627 α lambda -0.3407513E-03 maximum displ.: 0.2185460 α in ANC's #6, #7, #2, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -155.1720072 -0.155172E+03 0.677E-02 0.48 0.0 T 2 -155.1720030 0.418128E-05 0.712E-02 0.49 1.0 T 3 -155.1720219 -0.188852E-04 0.384E-02 0.49 1.0 T 4 -155.1720169 0.493636E-05 0.228E-02 0.49 1.0 T 5 -155.1720252 -0.826519E-05 0.849E-03 0.49 1.2 T 6 -155.1720260 -0.742994E-06 0.273E-03 0.49 3.7 T 7 -155.1720260 -0.618542E-07 0.163E-03 0.49 6.2 T 8 -155.1720260 -0.247017E-07 0.803E-04 0.49 12.5 T 9 -155.1720260 -0.113995E-07 0.506E-04 0.49 19.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.043 sec * total energy : -153.0969457 Eh change -0.1908863E-03 Eh gradient norm : 0.0100239 Eh/α predicted -0.1997711E-03 ( 4.65%) displ. norm : 0.3312475 α lambda -0.2873026E-03 maximum displ.: 0.1809760 α in ANC's #6, #7, #2, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -155.1706513 -0.155171E+03 0.517E-02 0.49 0.0 T 2 -155.1706470 0.434832E-05 0.571E-02 0.50 1.0 T 3 -155.1706638 -0.167920E-04 0.272E-02 0.50 1.0 T 4 -155.1706597 0.409187E-05 0.129E-02 0.50 1.0 T 5 -155.1706653 -0.568461E-05 0.738E-03 0.50 1.4 T 6 -155.1706657 -0.313877E-06 0.190E-03 0.50 5.3 T 7 -155.1706657 -0.454106E-07 0.102E-03 0.50 9.9 T 8 -155.1706657 -0.618354E-08 0.708E-04 0.50 14.2 T 9 -155.1706657 -0.918294E-08 0.401E-04 0.50 25.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.043 sec * total energy : -153.0971539 Eh change -0.2081770E-03 Eh gradient norm : 0.0077379 Eh/α predicted -0.1594136E-03 ( -23.42%) displ. norm : 0.3864708 α lambda -0.3453376E-03 maximum displ.: 0.2156662 α in ANC's #6, #7, #2, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -155.1697563 -0.155170E+03 0.602E-02 0.50 0.0 T 2 -155.1697459 0.103307E-04 0.641E-02 0.51 1.0 T 3 -155.1697715 -0.256072E-04 0.337E-02 0.51 1.0 T 4 -155.1697678 0.375720E-05 0.206E-02 0.51 1.0 T 5 -155.1697748 -0.703006E-05 0.720E-03 0.51 1.4 T 6 -155.1697755 -0.691440E-06 0.209E-03 0.51 4.8 T 7 -155.1697755 -0.374784E-07 0.105E-03 0.51 9.6 T 8 -155.1697755 -0.835294E-08 0.717E-04 0.51 14.0 T 9 -155.1697756 -0.118867E-07 0.446E-04 0.51 22.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.043 sec * total energy : -153.0973899 Eh change -0.2360473E-03 Eh gradient norm : 0.0079134 Eh/α predicted -0.1984593E-03 ( -15.92%) displ. norm : 0.3877713 α lambda -0.2780568E-03 maximum displ.: 0.2224824 α in ANC's #6, #7, #2, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -155.1707955 -0.155171E+03 0.545E-02 0.51 0.0 T 2 -155.1707900 0.551469E-05 0.541E-02 0.52 1.0 T 3 -155.1708130 -0.230314E-04 0.331E-02 0.52 1.0 T 4 -155.1708079 0.509097E-05 0.206E-02 0.52 1.0 T 5 -155.1708168 -0.887133E-05 0.834E-03 0.52 1.2 T 6 -155.1708177 -0.895878E-06 0.190E-03 0.52 5.3 T 7 -155.1708178 -0.569953E-07 0.903E-04 0.52 11.1 T 8 -155.1708178 -0.200785E-08 0.611E-04 0.52 16.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -153.0976085 Eh change -0.2185788E-03 Eh gradient norm : 0.0076376 Eh/α predicted -0.1599377E-03 ( -26.83%) displ. norm : 0.4578284 α lambda -0.3124416E-03 maximum displ.: 0.2607222 α in ANC's #6, #7, #2, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -155.1717390 -0.155172E+03 0.616E-02 0.52 0.0 T 2 -155.1717389 0.128180E-06 0.567E-02 0.53 1.0 T 3 -155.1717578 -0.189474E-04 0.382E-02 0.53 1.0 T 4 -155.1717501 0.772991E-05 0.133E-02 0.52 1.0 T 5 -155.1717623 -0.122562E-04 0.447E-03 0.53 2.2 T 6 -155.1717626 -0.218461E-06 0.205E-03 0.53 4.9 T 7 -155.1717626 -0.453953E-07 0.925E-04 0.53 10.9 T 8 -155.1717626 0.997090E-09 0.557E-04 0.53 18.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.043 sec * total energy : -153.0978723 Eh change -0.2638489E-03 Eh gradient norm : 0.0064023 Eh/α predicted -0.1889698E-03 ( -28.38%) displ. norm : 0.5751035 α lambda -0.3860653E-03 maximum displ.: 0.3197801 α in ANC's #6, #7, #2, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -155.1712546 -0.155171E+03 0.801E-02 0.53 0.0 T 2 -155.1712576 -0.299183E-05 0.671E-02 0.54 1.0 T 3 -155.1712720 -0.144024E-04 0.544E-02 0.54 1.0 T 4 -155.1712673 0.471798E-05 0.129E-02 0.54 1.0 T 5 -155.1712812 -0.139509E-04 0.425E-03 0.54 2.4 T 6 -155.1712816 -0.349005E-06 0.228E-03 0.54 4.4 T 7 -155.1712816 -0.228949E-07 0.118E-03 0.54 8.5 T 8 -155.1712816 -0.102095E-07 0.511E-04 0.54 19.6 T 9 -155.1712816 -0.468637E-08 0.363E-04 0.54 27.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.043 sec * total energy : -153.0981709 Eh change -0.2985936E-03 Eh gradient norm : 0.0062608 Eh/α predicted -0.2568794E-03 ( -13.97%) displ. norm : 0.6168061 α lambda -0.3692476E-03 maximum displ.: 0.3406612 α in ANC's #6, #7, #2, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -155.1701141 -0.155170E+03 0.851E-02 0.54 0.0 T 2 -155.1701146 -0.515939E-06 0.692E-02 0.56 1.0 T 3 -155.1701515 -0.368784E-04 0.608E-02 0.55 1.0 T 4 -155.1701433 0.817365E-05 0.427E-02 0.55 1.0 T 5 -155.1701732 -0.298951E-04 0.976E-03 0.55 1.0 T 6 -155.1701759 -0.268655E-05 0.344E-03 0.55 2.9 T 7 -155.1701762 -0.303197E-06 0.153E-03 0.55 6.5 T 8 -155.1701762 -0.350612E-07 0.117E-03 0.55 8.6 T 9 -155.1701763 -0.178546E-07 0.551E-04 0.55 18.3 T 10 -155.1701763 -0.508803E-08 0.185E-04 0.55 54.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -153.0984225 Eh change -0.2515532E-03 Eh gradient norm : 0.0079925 Eh/α predicted -0.2548686E-03 ( 1.32%) displ. norm : 0.5478663 α lambda -0.2557333E-03 maximum displ.: 0.2970189 α in ANC's #6, #7, #2, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -155.1684284 -0.155168E+03 0.790E-02 0.55 0.0 T 2 -155.1684306 -0.219361E-05 0.674E-02 0.57 1.0 T 3 -155.1684514 -0.208076E-04 0.517E-02 0.56 1.0 T 4 -155.1684436 0.781690E-05 0.273E-02 0.56 1.0 T 5 -155.1684601 -0.165028E-04 0.710E-03 0.56 1.4 T 6 -155.1684608 -0.786347E-06 0.307E-03 0.57 3.3 T 7 -155.1684611 -0.247897E-06 0.134E-03 0.56 7.5 T 8 -155.1684611 -0.337758E-07 0.101E-03 0.56 9.9 T 9 -155.1684611 -0.720479E-08 0.470E-04 0.56 21.4 T 10 -155.1684611 -0.382940E-08 0.143E-04 0.56 70.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -153.0986160 Eh change -0.1934917E-03 Eh gradient norm : 0.0062946 Eh/α predicted -0.1662521E-03 ( -14.08%) displ. norm : 0.4365015 α lambda -0.2296891E-03 maximum displ.: 0.2232742 α in ANC's #6, #7, #2, ... * RMSD in coord.: 1.0825437 α energy gain -0.1383917E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0177354105603860E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010194 0.010290 0.010583 0.010733 0.010872 0.011001 0.011294 0.011547 0.011755 0.012217 0.012285 Highest eigenvalues 2.103577 2.169146 2.172659 2.183450 2.233710 2.242738 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -155.1704275 -0.155170E+03 0.664E-02 0.56 0.0 T 2 -155.1704303 -0.285019E-05 0.536E-02 0.58 1.0 T 3 -155.1704453 -0.150465E-04 0.433E-02 0.57 1.0 T 4 -155.1704394 0.599112E-05 0.214E-02 0.57 1.0 T 5 -155.1704520 -0.126204E-04 0.545E-03 0.57 1.8 T 6 -155.1704523 -0.326180E-06 0.253E-03 0.57 4.0 T 7 -155.1704524 -0.142367E-06 0.124E-03 0.57 8.1 T 8 -155.1704525 -0.237673E-07 0.113E-03 0.57 8.9 T 9 -155.1704525 -0.135053E-07 0.438E-04 0.57 23.0 T 10 -155.1704525 -0.396386E-08 0.165E-04 0.57 61.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -153.0987893 Eh change -0.1733183E-03 Eh gradient norm : 0.0044928 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0609012 α lambda -0.8692825E-04 maximum displ.: 0.0183229 α in ANC's #20, #19, #12, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -155.1726800 -0.155173E+03 0.162E-02 0.57 0.0 T 2 -155.1726801 -0.352786E-07 0.136E-02 0.57 1.0 T 3 -155.1726806 -0.545958E-06 0.106E-02 0.57 1.0 T 4 -155.1726808 -0.128177E-06 0.870E-03 0.57 1.2 T 5 -155.1726812 -0.418477E-06 0.180E-03 0.57 5.6 T 6 -155.1726812 -0.570429E-07 0.529E-04 0.57 19.0 T 7 -155.1726812 -0.310416E-08 0.409E-04 0.57 24.6 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -153.0988589 Eh change -0.6959570E-04 Eh gradient norm : 0.0024438 Eh/α predicted -0.4408595E-04 ( -36.65%) displ. norm : 0.1584352 α lambda -0.1323392E-03 maximum displ.: 0.0465027 α in ANC's #12, #20, #8, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -155.1751628 -0.155175E+03 0.344E-02 0.57 0.0 T 2 -155.1751583 0.446148E-05 0.292E-02 0.57 1.0 T 3 -155.1751599 -0.156823E-05 0.303E-02 0.57 1.0 T 4 -155.1751652 -0.529802E-05 0.164E-02 0.57 1.0 T 5 -155.1751685 -0.330027E-05 0.272E-03 0.57 3.7 T 6 -155.1751688 -0.308761E-06 0.953E-04 0.57 10.6 T 7 -155.1751688 -0.189324E-07 0.875E-04 0.57 11.5 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.044 sec * total energy : -153.0989467 Eh change -0.8781170E-04 Eh gradient norm : 0.0023790 Eh/α predicted -0.6783154E-04 ( -22.75%) displ. norm : 0.1428716 α lambda -0.6459367E-04 maximum displ.: 0.0440360 α in ANC's #8, #11, #12, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -155.1751096 -0.155175E+03 0.285E-02 0.57 0.0 T 2 -155.1751087 0.916259E-06 0.209E-02 0.57 1.0 T 3 -155.1751045 0.426640E-05 0.265E-02 0.57 1.0 T 4 -155.1751108 -0.633173E-05 0.128E-02 0.57 1.0 T 5 -155.1751125 -0.166226E-05 0.224E-03 0.57 4.5 T 6 -155.1751126 -0.169291E-06 0.701E-04 0.57 14.3 T 7 -155.1751126 -0.947966E-08 0.665E-04 0.57 15.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -153.0989966 Eh change -0.4987417E-04 Eh gradient norm : 0.0029535 Eh/α predicted -0.3295620E-04 ( -33.92%) displ. norm : 0.2171630 α lambda -0.8205809E-04 maximum displ.: 0.0710461 α in ANC's #11, #8, #2, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -155.1739275 -0.155174E+03 0.409E-02 0.57 0.0 T 2 -155.1739273 0.185961E-06 0.288E-02 0.57 1.0 T 3 -155.1739186 0.866493E-05 0.369E-02 0.57 1.0 T 4 -155.1739293 -0.106613E-04 0.160E-02 0.57 1.0 T 5 -155.1739316 -0.229908E-05 0.282E-03 0.57 3.6 T 6 -155.1739318 -0.236717E-06 0.868E-04 0.57 11.6 T 7 -155.1739318 -0.110554E-07 0.879E-04 0.57 11.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -153.0990552 Eh change -0.5862368E-04 Eh gradient norm : 0.0027396 Eh/α predicted -0.4296534E-04 ( -26.71%) displ. norm : 0.1896043 α lambda -0.5661988E-04 maximum displ.: 0.0666127 α in ANC's #11, #8, #2, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -155.1728846 -0.155173E+03 0.338E-02 0.57 0.0 T 2 -155.1728853 -0.701956E-06 0.226E-02 0.57 1.0 T 3 -155.1728822 0.303568E-05 0.281E-02 0.57 1.0 T 4 -155.1728857 -0.350137E-05 0.589E-03 0.57 1.7 T 5 -155.1728865 -0.746932E-06 0.323E-03 0.57 3.1 T 6 -155.1728865 -0.535269E-07 0.703E-04 0.57 14.3 T 7 -155.1728865 -0.638943E-08 0.586E-04 0.57 17.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -153.0990965 Eh change -0.4134865E-04 Eh gradient norm : 0.0022531 Eh/α predicted -0.2932916E-04 ( -29.07%) displ. norm : 0.1760216 α lambda -0.4952960E-04 maximum displ.: 0.0651834 α in ANC's #7, #2, #11, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -155.1725629 -0.155173E+03 0.294E-02 0.57 0.0 T 2 -155.1725631 -0.197606E-06 0.191E-02 0.57 1.0 T 3 -155.1725588 0.431977E-05 0.230E-02 0.57 1.0 T 4 -155.1725638 -0.502581E-05 0.835E-03 0.57 1.2 T 5 -155.1725651 -0.134232E-05 0.175E-03 0.57 5.7 T 6 -155.1725652 -0.340770E-07 0.791E-04 0.57 12.7 T 7 -155.1725652 -0.738254E-08 0.544E-04 0.57 18.5 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -153.0991333 Eh change -0.3673357E-04 Eh gradient norm : 0.0020433 Eh/α predicted -0.2554532E-04 ( -30.46%) displ. norm : 0.1597434 α lambda -0.4496056E-04 maximum displ.: 0.0732208 α in ANC's #7, #2, #11, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -155.1729994 -0.155173E+03 0.246E-02 0.57 0.0 T 2 -155.1729995 -0.149366E-06 0.162E-02 0.57 1.0 T 3 -155.1729973 0.225539E-05 0.168E-02 0.57 1.0 T 4 -155.1730011 -0.381941E-05 0.103E-02 0.57 1.0 T 5 -155.1730028 -0.174399E-05 0.193E-03 0.57 5.2 T 6 -155.1730029 -0.831362E-07 0.733E-04 0.57 13.7 T 7 -155.1730029 -0.642811E-08 0.529E-04 0.57 19.0 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -153.0991674 Eh change -0.3417652E-04 Eh gradient norm : 0.0021022 Eh/α predicted -0.2305453E-04 ( -32.54%) displ. norm : 0.1602208 α lambda -0.4238999E-04 maximum displ.: 0.0805167 α in ANC's #7, #2, #11, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -155.1737164 -0.155174E+03 0.227E-02 0.57 0.0 T 2 -155.1737171 -0.692737E-06 0.168E-02 0.57 1.0 T 3 -155.1737190 -0.187432E-05 0.156E-02 0.57 1.0 T 4 -155.1737184 0.615148E-06 0.646E-03 0.57 1.6 T 5 -155.1737204 -0.200210E-05 0.160E-03 0.57 6.3 T 6 -155.1737204 -0.375181E-07 0.691E-04 0.57 14.5 T 7 -155.1737204 -0.435327E-08 0.459E-04 0.57 21.9 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -153.0992005 Eh change -0.3307197E-04 Eh gradient norm : 0.0021313 Eh/α predicted -0.2174585E-04 ( -34.25%) displ. norm : 0.1877114 α lambda -0.4381345E-04 maximum displ.: 0.0965823 α in ANC's #7, #2, #11, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -155.1741860 -0.155174E+03 0.251E-02 0.57 0.0 T 2 -155.1741867 -0.647529E-06 0.209E-02 0.58 1.0 T 3 -155.1741890 -0.229259E-05 0.175E-02 0.57 1.0 T 4 -155.1741875 0.146185E-05 0.692E-03 0.57 1.5 T 5 -155.1741899 -0.236437E-05 0.348E-03 0.57 2.9 T 6 -155.1741900 -0.906049E-07 0.998E-04 0.57 10.1 T 7 -155.1741900 -0.175760E-07 0.426E-04 0.57 23.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.044 sec * total energy : -153.0992348 Eh change -0.3429342E-04 Eh gradient norm : 0.0020799 Eh/α predicted -0.2268198E-04 ( -33.86%) displ. norm : 0.2073218 α lambda -0.4241200E-04 maximum displ.: 0.1078341 α in ANC's #7, #2, #9, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -155.1741959 -0.155174E+03 0.271E-02 0.57 0.0 T 2 -155.1741956 0.225866E-06 0.242E-02 0.58 1.0 T 3 -155.1741977 -0.205422E-05 0.192E-02 0.58 1.0 T 4 -155.1741973 0.380125E-06 0.983E-03 0.58 1.0 T 5 -155.1741990 -0.171911E-05 0.341E-03 0.58 3.0 T 6 -155.1741992 -0.131255E-06 0.106E-03 0.58 9.5 T 7 -155.1741992 -0.179227E-07 0.494E-04 0.58 20.3 T 8 -155.1741992 0.294355E-08 0.299E-04 0.58 33.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.044 sec * total energy : -153.0992672 Eh change -0.3236825E-04 Eh gradient norm : 0.0019463 Eh/α predicted -0.2213117E-04 ( -31.63%) displ. norm : 0.2849381 α lambda -0.3300248E-04 maximum displ.: 0.1498578 α in ANC's #7, #2, #9, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -155.1735859 -0.155174E+03 0.373E-02 0.58 0.0 T 2 -155.1735839 0.199566E-05 0.340E-02 0.58 1.0 T 3 -155.1735875 -0.364201E-05 0.271E-02 0.58 1.0 T 4 -155.1735887 -0.117478E-05 0.161E-02 0.58 1.0 T 5 -155.1735909 -0.221441E-05 0.371E-03 0.58 2.7 T 6 -155.1735912 -0.249638E-06 0.143E-03 0.58 7.0 T 7 -155.1735912 -0.157367E-07 0.675E-04 0.58 14.9 T 8 -155.1735912 0.172309E-08 0.326E-04 0.58 30.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.044 sec * total energy : -153.0992970 Eh change -0.2980446E-04 Eh gradient norm : 0.0017761 Eh/α predicted -0.1710165E-04 ( -42.62%) displ. norm : 0.0789188 α lambda -0.1161902E-04 maximum displ.: 0.0417983 α in ANC's #7, #2, #9, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -155.1736892 -0.155174E+03 0.107E-02 0.58 0.0 T 2 -155.1736893 -0.782412E-07 0.880E-03 0.58 1.1 T 3 -155.1736895 -0.259742E-06 0.817E-03 0.59 1.2 T 4 -155.1736895 -0.958070E-08 0.455E-03 0.59 2.2 T 5 -155.1736899 -0.321650E-06 0.126E-03 0.59 7.9 T 6 -155.1736899 -0.272263E-07 0.320E-04 0.59 31.4 T 7 -155.1736899 -0.271973E-08 0.263E-04 0.59 38.2 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -153.0993101 Eh change -0.1312271E-04 Eh gradient norm : 0.0009957 Eh/α predicted -0.5828586E-05 ( -55.58%) displ. norm : 0.1052765 α lambda -0.1112899E-04 maximum displ.: 0.0526985 α in ANC's #7, #2, #9, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -155.1731710 -0.155173E+03 0.140E-02 0.59 0.0 T 2 -155.1731714 -0.337534E-06 0.103E-02 0.59 1.0 T 3 -155.1731715 -0.143499E-06 0.949E-03 0.59 1.1 T 4 -155.1731715 -0.625050E-09 0.309E-03 0.59 3.3 T 5 -155.1731718 -0.255934E-06 0.137E-03 0.59 7.4 T 6 -155.1731718 -0.156759E-07 0.423E-04 0.59 23.8 T 7 -155.1731718 -0.259354E-08 0.218E-04 0.59 46.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.044 sec * total energy : -153.0993210 Eh change -0.1087497E-04 Eh gradient norm : 0.0007862 Eh/α predicted -0.5593447E-05 ( -48.57%) displ. norm : 0.0749653 α lambda -0.5979523E-05 maximum displ.: 0.0364378 α in ANC's #7, #5, #2, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -155.1735839 -0.155174E+03 0.101E-02 0.59 0.0 T 2 -155.1735839 -0.236554E-07 0.990E-03 0.59 1.0 T 3 -155.1735843 -0.355915E-06 0.516E-03 0.59 1.9 T 4 -155.1735842 0.766400E-07 0.310E-03 0.59 3.2 T 5 -155.1735843 -0.127920E-06 0.972E-04 0.59 10.3 T 6 -155.1735843 -0.657516E-08 0.357E-04 0.59 28.2 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.044 sec * total energy : -153.0993274 Eh change -0.6452004E-05 Eh gradient norm : 0.0009670 Eh/α predicted -0.2998006E-05 ( -53.53%) displ. norm : 0.1002301 α lambda -0.6685306E-05 maximum displ.: 0.0483376 α in ANC's #7, #2, #9, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -155.1733467 -0.155173E+03 0.130E-02 0.59 0.0 T 2 -155.1733466 0.810344E-07 0.118E-02 0.59 1.0 T 3 -155.1733476 -0.995226E-06 0.730E-03 0.59 1.4 T 4 -155.1733474 0.190937E-06 0.624E-03 0.59 1.6 T 5 -155.1733478 -0.345017E-06 0.151E-03 0.59 6.6 T 6 -155.1733478 -0.240055E-07 0.619E-04 0.59 16.2 T 7 -155.1733478 -0.127947E-07 0.232E-04 0.59 43.3 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.044 sec * total energy : -153.0993347 Eh change -0.7225370E-05 Eh gradient norm : 0.0008615 Eh/α predicted -0.3361725E-05 ( -53.47%) displ. norm : 0.0855990 α lambda -0.4961285E-05 maximum displ.: 0.0402216 α in ANC's #2, #7, #5, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -155.1734642 -0.155173E+03 0.110E-02 0.59 0.0 T 2 -155.1734642 0.106611E-07 0.110E-02 0.59 1.0 T 3 -155.1734652 -0.106959E-05 0.557E-03 0.59 1.8 T 4 -155.1734650 0.286909E-06 0.402E-03 0.59 2.5 T 5 -155.1734653 -0.349715E-06 0.107E-03 0.59 9.4 T 6 -155.1734653 -0.108642E-07 0.465E-04 0.59 21.6 T 7 -155.1734653 -0.509380E-08 0.198E-04 0.59 50.7 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.044 sec * total energy : -153.0993396 Eh change -0.4940044E-05 Eh gradient norm : 0.0005557 Eh/α predicted -0.2493241E-05 ( -49.53%) displ. norm : 0.0482944 α lambda -0.2267928E-05 maximum displ.: 0.0236059 α in ANC's #2, #5, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 137 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0955371 Eh -59.9504 kcal/mol total RMSD : 2.7076796 a0 1.4328 Å total power (kW/mol): -1.8308951 (step) -12.6937 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 19.761 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.525 sec ( 2.658%) ANC generation ... 0 min, 0.041 sec ( 0.207%) coordinate transformation ... 0 min, 0.009 sec ( 0.044%) single point calculation ... 0 min, 19.079 sec ( 96.550%) optimization log ... 0 min, 0.044 sec ( 0.224%) hessian update ... 0 min, 0.006 sec ( 0.032%) rational function ... 0 min, 0.032 sec ( 0.164%) ================ final structure: ================ 99 xtb: 6.5.1 (b24c23e) N -3.96723980587217 1.29900407505243 4.41096789613083 Mo -4.79424718211991 2.60671207812362 5.57462543628385 N -5.55287450678962 1.61914031171446 7.04317573242581 C -4.81676465177334 0.79236976603724 7.98368603842803 C -3.40741448807266 0.59661287582029 7.43689971897880 N -3.03840365412879 1.83219569299434 6.74225906002161 C -1.97828887244099 1.58673381484859 5.76298226005072 C -2.60195116629674 0.83871584353892 4.58367834129123 C -2.64402488038715 2.84733983682159 7.71861450406640 C -2.68053216788427 4.20109854516722 7.02516648507985 N -3.71510990162385 4.19500133936235 5.99931369788423 H -2.00530184144886 1.01708332090696 3.67761022602786 H -2.59294290848687 -0.24663368700565 4.77180377448717 H -1.58613280047847 2.54734369990840 5.41795985352454 H -1.15384368767129 1.01042384629286 6.20444794540804 H -2.88437370086294 4.99104565057481 7.76463912579492 H -1.70327140978822 4.43466026004676 6.57073834911609 H -3.37124832776426 2.84189405057167 8.53564391033812 H -1.64753909679447 2.63901208716608 8.13122685344622 H -5.30168280405780 -0.18714260389108 8.09486424139438 H -4.80613908597717 1.26262193251753 8.98060463593328 H -3.42184073634876 -0.22736874689932 6.71975127361162 H -2.69064230971942 0.35812521481605 8.23353271770408 C -4.76291039503802 0.42956676411941 3.56215733911135 C -4.05102490419269 -0.19457463393400 2.34811427704035 C -3.58588563865159 0.83499683893835 1.31309689522630 O -4.21251288384304 0.49243803894374 0.07536130568462 C -4.48054776174056 1.40374953933833 -0.86282221448423 C -5.35036625500802 1.01348892535430 -1.86996802435845 C -5.70961516902040 1.91417549476858 -2.87016238768822 N -5.26725535534121 3.14216553793650 -2.94929844930979 C -4.37933399616521 3.54400404835592 -2.02281650313427 C -3.83250581095156 4.84119561692417 -2.12730545996410 C -2.86471265805503 5.23231115288400 -1.24362294079417 C -2.45606421022412 4.32047254157142 -0.25855124982801 N -2.96837495998714 3.12864373242629 -0.10281245237790 C -3.92725210009329 2.71644805262067 -0.95487577918950 C -3.77201624809238 5.53935337917985 5.44264473396866 C -4.37138759955816 5.60360352104251 4.04317127457469 C -3.67630284210993 4.67737612783522 3.03517408963980 O -4.58208080113138 3.75248641466901 2.43990879893528 C -5.45070096686576 4.19694788108601 1.50655816916381 C -5.48007183882595 5.47860556664244 0.99159935998571 C -6.36848047195429 5.77987434346012 -0.04326339518773 N -7.20375516740766 4.93449212028099 -0.58380039274402 C -7.21813452750544 3.67893125807835 -0.09589056355964 C -8.11464131769191 2.74004732318846 -0.63945203648320 C -8.09513204306273 1.45244375406673 -0.17257397198856 C -7.19986838803532 1.13091395254172 0.85243644846711 N -6.36544872657418 1.98162533572381 1.39321397535805 C -6.35493209988907 3.24557711280300 0.94115318501188 C -6.98434296905625 1.56287563686753 7.29125237310810 C -7.60004676274286 2.92738010502775 7.63611935941689 C -8.72688168272957 3.32228902674048 6.66596082209938 O -8.30858997601506 4.08763829431554 5.56762662721630 C -7.54950191387993 3.48712447529913 4.42561894766826 C -7.68708268444767 4.58860102765953 3.41115343624886 C -8.64629096652461 4.54437698901957 2.46145675777474 N -9.40656138875081 3.48871237981139 2.12842864522358 C -9.16177591009013 2.36207017012748 2.81705257022333 C -9.84345382215075 1.18010551591680 2.45626349772251 C -9.54214391128279 -0.00886009775254 3.07919323479597 C -8.55244376214645 -0.01445441962026 4.05145252332699 N -7.92564778358526 1.09149302439363 4.44500852960610 C -8.22965522789149 2.24755243526201 3.88127135579234 H -5.14595637529654 -0.40927848035454 4.17188959201733 H -5.60974174798292 1.02481651256953 3.20935527773260 H -3.21845521453363 -0.82517707018804 2.65987412125627 H -4.77529449472215 -0.84271012407428 1.85259682604958 H -2.50081900934967 0.81823472645262 1.16258455808670 H -3.89528992137100 1.83357787274808 1.62142962788444 H -5.75751811477440 0.01559843621766 -1.85108737635023 H -6.40366499321403 1.61644282788600 -3.64510114036041 H -4.18651116973413 5.47766679328548 -2.92324703385932 H -2.40978035447878 6.20850516158685 -1.30195355896264 H -1.66063113184227 4.57204340667160 0.43143745868603 H -2.74833197105059 5.94302987500634 5.39217847877433 H -4.35843746248730 6.20242354678435 6.10023546859971 H -4.34751736934228 6.64097869526241 3.70596242380698 H -5.40898624485454 5.28469516300743 4.11115072238964 H -2.95418929589578 4.02483209777435 3.54276931363990 H -3.15931453470180 5.24044640747082 2.25050039041025 H -4.84593393238765 6.26320822700614 1.36799942308450 H -6.38970083527663 6.78016303563463 -0.45772383556819 H -8.79084842570991 3.06351725449865 -1.41614363626943 H -8.76058561057739 0.69992418987387 -0.56566049476954 H -7.16049295306471 0.12621310901350 1.25426085547394 H -7.20233393201171 0.85620303642106 8.10016378011696 H -7.45075962335202 1.19906612079089 6.36786624326273 H -6.82183699763501 3.70231872744770 7.57367604601419 H -8.00758924488570 2.91838350622336 8.64854471064952 H -9.43874581294833 3.98503766268813 7.17297132106627 H -9.27485284074489 2.42637870074174 6.33517844555603 H -7.21299094548358 5.53247565065709 3.63565993512023 H -8.82108395921713 5.41950334787884 1.83757601448564 H -10.59202052309067 1.24303539967477 1.67850014731793 H -10.05548779402382 -0.92260140338777 2.81481226234063 H -8.25489829650293 -0.92336115684723 4.55827396760405 N -6.25930198237659 3.18985623499623 4.84880387613069 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9360 N1-C8=1.4511 N1-C24=1.4524 Mo2-N1=1.9360 Mo2-N3=1.9255 Mo2-N6=2.2464 Mo2-N11=1.9666 Mo2-N99=1.7359 N3-Mo2=1.9255 N3-C4=1.4526 N3-C52=1.4539 C4-N3=1.4526 C4-C5=1.5243 C4-H20=1.0986 C4-H21=1.1023 C5-C4=1.5243 C5-N6=1.4647 C5-H22=1.0925 C5-H23=1.0978 N6-Mo2=2.2464 N6-C5=1.4647 N6-C7=1.4639 N6-C9=1.4626 C7-N6=1.4639 C7-C8=1.5295 C7-H14=1.0934 C7-H15=1.0985 C8-N1=1.4511 C8-C7=1.5295 C8-H12=1.0994 C8-H13=1.1016 C9-N6=1.4626 C9-C10=1.5215 C9-H18=1.0938 C9-H19=1.0985 C10-C9=1.5215 C10-N11=1.4570 C10-H16=1.1011 C10-H17=1.1028 N11-Mo2=1.9666 N11-C10=1.4570 N11-C38=1.4562 H12-C8=1.0994 H13-C8=1.1016 H14-C7=1.0934 H15-C7=1.0985 H16-C10=1.1011 H17-C10=1.1028 H18-C9=1.0938 H19-C9=1.0985 H20-C4=1.0986 H21-C4=1.1023 H22-C5=1.0925 H23-C5=1.0978 C24-N1=1.4524 C24-C25=1.5396 C24-H66=1.1055 C24-H67=1.0936 C25-C24=1.5396 C25-C26=1.5322 C25-H68=1.0900 C25-H69=1.0910 C26-C25=1.5322 C26-O27=1.4290 C26-H70=1.0956 C26-H71=1.0899 O27-C26=1.4290 O27-C28=1.3351 C28-O27=1.3351 C28-C29=1.3868 C28-C37=1.4275 C29-C28=1.3868 C29-C30=1.3931 C29-H72=1.0779 C30-C29=1.3931 C30-N31=1.3076 C30-H73=1.0821 N31-C30=1.3076 N31-C32=1.3447 C32-N31=1.3447 C32-C33=1.4116 C32-C37=1.4247 C33-C32=1.4116 C33-C34=1.3677 C33-H74=1.0789 C34-C33=1.3677 C34-C35=1.4031 C34-H75=1.0786 C35-C34=1.4031 C35-N36=1.3066 C35-H76=1.0826 N36-C35=1.3066 N36-C37=1.3474 C37-C28=1.4275 C37-C32=1.4247 C37-N36=1.3474 C38-N11=1.4562 C38-C39=1.5238 C38-H77=1.1016 C38-H78=1.1027 C39-C38=1.5238 C39-C40=1.5353 C39-H79=1.0911 C39-H80=1.0876 C40-C39=1.5353 C40-O41=1.4248 C40-H81=1.0977 C40-H82=1.0955 O41-C40=1.4248 O41-C42=1.3503 C42-O41=1.3503 C42-C43=1.3816 C42-C51=1.4291 C43-C42=1.3816 C43-C44=1.3968 C43-H83=1.0768 C44-C43=1.3968 C44-N45=1.3056 C44-H84=1.0830 N45-C44=1.3056 N45-C46=1.3471 C46-N45=1.3471 C46-C47=1.4074 C46-C51=1.4172 C47-C46=1.4074 C47-C48=1.3698 C47-H85=1.0794 C48-C47=1.3698 C48-C49=1.3984 C48-H86=1.0787 C49-C48=1.3984 C49-N50=1.3086 C49-H87=1.0828 N50-C49=1.3086 N50-C51=1.3424 C51-C42=1.4291 C51-C46=1.4172 C51-N50=1.3424 C52-N3=1.4539 C52-C53=1.5362 C52-H88=1.0960 C52-H89=1.0966 C53-C52=1.5362 C53-C54=1.5385 C53-H90=1.1000 C53-H91=1.0914 C54-C53=1.5385 C54-O55=1.4025 C54-H92=1.0968 C54-H93=1.1011 O55-C54=1.4025 O55-C56=1.4970 C56-O55=1.4970 C56-C57=1.5038 C56-C65=1.5151 C56-N99=1.3900 C57-C56=1.5038 C57-C58=1.3505 C57-H94=1.0798 C58-C57=1.3505 C58-N59=1.3429 C58-H95=1.0889 N59-C58=1.3429 N59-C60=1.3429 C60-N59=1.3429 C60-C61=1.4113 C60-C65=1.4193 C61-C60=1.4113 C61-C62=1.3757 C61-H96=1.0813 C62-C61=1.3757 C62-C63=1.3874 C62-H97=1.0809 C63-C62=1.3874 C63-N64=1.3307 C63-H98=1.0824 N64-C63=1.3307 N64-C65=1.3216 C65-C56=1.5151 C65-C60=1.4193 C65-N64=1.3216 H66-C24=1.1055 H67-C24=1.0936 H68-C25=1.0900 H69-C25=1.0910 H70-C26=1.0956 H71-C26=1.0899 H72-C29=1.0779 H73-C30=1.0821 H74-C33=1.0789 H75-C34=1.0786 H76-C35=1.0826 H77-C38=1.1016 H78-C38=1.1027 H79-C39=1.0911 H80-C39=1.0876 H81-C40=1.0977 H82-C40=1.0955 H83-C43=1.0768 H84-C44=1.0830 H85-C47=1.0794 H86-C48=1.0787 H87-C49=1.0828 H88-C52=1.0960 H89-C52=1.0966 H90-C53=1.1000 H91-C53=1.0914 H92-C54=1.0968 H93-C54=1.1011 H94-C57=1.0798 H95-C58=1.0889 H96-C61=1.0813 H97-C62=1.0809 H98-C63=1.0824 N99-Mo2=1.7359 N99-C56=1.3900 C H Rav=1.0915 sigma=0.0085 Rmin=1.0768 Rmax=1.1055 45 C C Rav=1.4453 sigma=0.0650 Rmin=1.3505 Rmax=1.5396 30 N C Rav=1.3842 sigma=0.0633 Rmin=1.3056 Rmax=1.4647 22 O C Rav=1.4065 sigma=0.0537 Rmin=1.3351 Rmax=1.4970 6 Mo N Rav=1.9621 sigma=0.1637 Rmin=1.7359 Rmax=2.2464 5 selected bond angles (degree) -------------------- C8-N1-Mo2=123.00 C24-N1-Mo2=121.44 C24-N1-C8=113.27 N3-Mo2-N1=106.28 N6-Mo2-N1= 75.26 N6-Mo2-N3= 74.61 N11-Mo2-N1=116.16 N11-Mo2-N3=117.76 N11-Mo2-N6= 74.77 N99-Mo2-N1=109.64 N99-Mo2-N3= 99.13 N99-Mo2-N6=173.14 N99-Mo2-N11=106.39 C4-N3-Mo2=125.88 C52-N3-Mo2=122.54 C52-N3-C4=111.50 C5-C4-N3=108.02 H20-C4-N3=110.45 H20-C4-C5=109.26 H21-C4-N3=110.34 H21-C4-C5=111.73 H21-C4-H20=107.04 N6-C5-C4=107.14 H22-C5-C4=108.67 H22-C5-N6=109.16 H23-C5-C4=111.79 H23-C5-N6=111.28 H23-C5-H22=108.73 C5-N6-Mo2=109.90 C7-N6-Mo2=106.03 C7-N6-C5=110.99 C9-N6-Mo2=108.57 C9-N6-C5=109.68 C9-N6-C7=111.57 C8-C7-N6=107.61 H14-C7-N6=108.87 H14-C7-C8=109.43 H15-C7-N6=111.26 H15-C7-C8=111.06 H15-C7-H14=108.57 C7-C8-N1=108.68 H12-C8-N1=111.16 H12-C8-C7=109.56 H13-C8-N1=109.91 H13-C8-C7=110.30 H13-C8-H12=107.23 C10-C9-N6=107.87 H18-C9-N6=108.41 H18-C9-C10=109.20 H19-C9-N6=111.33 H19-C9-C10=111.21 H19-C9-H18=108.76 N11-C10-C9=109.53 H16-C10-C9=109.68 H16-C10-N11=110.15 H17-C10-C9=110.79 H17-C10-N11=109.88 H17-C10-H16=106.79 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=272.52 N3-Mo2-N1-C24= 74.18 N6-Mo2-N1-C8=341.26 N6-Mo2-N1-C24=142.92 N11-Mo2-N1-C8= 45.68 N11-Mo2-N1-C24=207.33 N99-Mo2-N1-C8=166.28 N99-Mo2-N1-C24=327.93 C4-N3-Mo2-N1= 61.09 C4-N3-Mo2-N6=351.89 C4-N3-Mo2-N11=288.81 C4-N3-Mo2-N99=174.76 C52-N3-Mo2-N1=244.67 C52-N3-Mo2-N6=175.47 C52-N3-Mo2-N11=112.39 C52-N3-Mo2-N99=358.34 C5-C4-N3-Mo2=347.88 C5-C4-N3-C52=164.64 H20-C4-N3-Mo2=228.44 H20-C4-N3-C52= 45.20 H21-C4-N3-Mo2=110.29 H21-C4-N3-C52=287.04 N6-C5-C4-N3= 34.30 N6-C5-C4-H20=154.48 N6-C5-C4-H21=272.75 H22-C5-C4-N3=276.47 H22-C5-C4-H20= 36.65 H22-C5-C4-H21=154.92 H23-C5-C4-N3=156.46 H23-C5-C4-H20=276.64 H23-C5-C4-H21= 34.91 C5-N6-Mo2-N1=275.71 C5-N6-Mo2-N3= 27.61 C5-N6-Mo2-N11=152.75 C5-N6-Mo2-N99= 52.10 C7-N6-Mo2-N1= 35.74 C7-N6-Mo2-N3=147.64 C7-N6-Mo2-N11=272.78 C7-N6-Mo2-N99=172.13 C9-N6-Mo2-N1=155.75 C9-N6-Mo2-N3=267.64 C9-N6-Mo2-N11= 32.78 C9-N6-Mo2-N99=292.13 Mo2-N6-C5-C4=319.27 Mo2-N6-C5-H22= 76.77 Mo2-N6-C5-H23=196.78 C7-N6-C5-C4=202.30 C7-N6-C5-H22=319.80 C7-N6-C5-H23= 79.82 C9-N6-C5-C4= 78.55 C9-N6-C5-H22=196.06 C9-N6-C5-H23=316.07 C8-C7-N6-Mo2=313.83 C8-C7-N6-C5= 73.15 C8-C7-N6-C9=195.81 H14-C7-N6-Mo2= 72.34 H14-C7-N6-C5=191.66 H14-C7-N6-C9=314.31 H15-C7-N6-Mo2=191.96 H15-C7-N6-C5=311.28 H15-C7-N6-C9= 73.94 C7-C8-N1-Mo2=358.09 C7-C8-N1-C24=195.09 H12-C8-N1-Mo2=237.44 H12-C8-N1-C24= 74.44 H13-C8-N1-Mo2=118.88 H13-C8-N1-C24=315.88 N1-C8-C7-N6= 33.63 N1-C8-C7-H14=275.48 N1-C8-C7-H15=155.63 H12-C8-C7-N6=155.27 H12-C8-C7-H14= 37.12 H12-C8-C7-H15=277.27 H13-C8-C7-N6=273.08 H13-C8-C7-H14=154.93 H13-C8-C7-H15= 35.08 C10-C9-N6-Mo2=317.03 C10-C9-N6-C5=196.92 C10-C9-N6-C7= 73.52 H18-C9-N6-Mo2= 75.16 H18-C9-N6-C5=315.06 H18-C9-N6-C7=191.65 H19-C9-N6-Mo2=194.76 H19-C9-N6-C5= 74.66 H19-C9-N6-C7=311.25 N11-C10-C9-N6= 31.24 N11-C10-C9-H18=273.62 N11-C10-C9-H19=153.59 H16-C10-C9-N6=152.23 H16-C10-C9-H18= 34.61 H16-C10-C9-H19=274.58 H17-C10-C9-N6=269.87 H17-C10-C9-H18=152.25 H17-C10-C9-H19= 32.22 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 267 : : # atomic orbitals 266 : : # shells 154 : : # electrons 280 : : 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 -155.1734653 -0.155173E+03 0.223E-04 0.59 0.0 T 2 -155.1734653 0.134807E-08 0.490E-04 0.59 20.5 T 3 -155.1734653 -0.191866E-08 0.663E-05 0.59 151.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7460497 -20.3010 ... ... ... ... 134 2.0000 -0.3795492 -10.3281 135 2.0000 -0.3772725 -10.2661 136 2.0000 -0.3726849 -10.1413 137 2.0000 -0.3656202 -9.9490 138 2.0000 -0.3647129 -9.9243 139 2.0000 -0.3344700 -9.1014 140 2.0000 -0.3210027 -8.7349 (HOMO) 141 0.0000 -0.2993556 -8.1459 (LUMO) 142 -0.2924406 -7.9577 143 -0.2742045 -7.4615 144 -0.2627935 -7.1510 145 -0.2618340 -7.1249 ... ... ... 266 1.7289442 47.0470 ------------------------------------------------------------- HL-Gap 0.0216470 Eh 0.5890 eV Fermi-level -0.3101795 Eh -8.4404 eV SCC (total) 0 d, 0 h, 0 min, 0.085 sec SCC setup ... 0 min, 0.002 sec ( 2.228%) Dispersion ... 0 min, 0.001 sec ( 1.444%) classical contributions ... 0 min, 0.000 sec ( 0.212%) integral evaluation ... 0 min, 0.010 sec ( 12.081%) iterations ... 0 min, 0.027 sec ( 31.420%) molecular gradient ... 0 min, 0.044 sec ( 51.576%) printout ... 0 min, 0.001 sec ( 1.015%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -153.099339600818 Eh :: :: total w/o Gsasa/hb -153.063740677586 Eh :: :: gradient norm 0.000556068390 Eh/a0 :: :: HOMO-LUMO gap 0.589045829525 eV :: ::.................................................:: :: SCC energy -155.173465320841 Eh :: :: -> isotropic ES 0.254233280188 Eh :: :: -> anisotropic ES 0.004750682370 Eh :: :: -> anisotropic XC 0.094595229425 Eh :: :: -> dispersion -0.176045868834 Eh :: :: -> Gsolv -0.098487660039 Eh :: :: -> Gelec -0.062888736807 Eh :: :: -> Gsasa -0.040122803103 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.061099135406 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00056 estimated CPU time 29.65 min estimated wall time 3.71 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 16.46 22.91 31.06 36.57 40.44 45.76 eigval : 53.32 57.95 59.52 67.92 75.07 82.51 eigval : 88.56 94.00 95.46 104.46 114.01 123.66 eigval : 127.88 135.81 143.23 151.32 155.44 163.89 eigval : 166.77 171.35 180.07 180.54 184.77 189.17 eigval : 203.70 208.97 211.05 223.25 227.74 237.77 eigval : 240.59 250.29 255.71 262.56 270.09 283.44 eigval : 292.19 305.45 309.26 315.57 328.81 344.74 eigval : 358.53 360.97 362.54 376.54 379.93 388.09 eigval : 393.32 405.48 412.21 422.63 427.54 429.28 eigval : 435.04 443.06 452.49 458.70 467.08 469.76 eigval : 473.52 487.43 495.41 499.54 509.72 513.40 eigval : 519.82 529.53 536.70 549.66 555.42 558.33 eigval : 559.98 563.20 571.39 586.30 590.99 594.73 eigval : 615.76 622.65 623.82 626.61 630.84 682.58 eigval : 720.96 724.59 732.87 741.41 747.55 763.83 eigval : 783.69 787.95 790.89 795.93 806.35 806.73 eigval : 811.72 813.35 819.06 820.70 837.17 841.14 eigval : 842.19 845.33 864.61 867.39 876.61 886.80 eigval : 894.83 899.78 903.37 903.84 905.25 906.32 eigval : 907.88 909.48 915.37 915.66 922.39 923.62 eigval : 928.59 943.13 976.39 980.81 992.22 1005.04 eigval : 1012.63 1018.06 1024.24 1041.11 1046.23 1053.42 eigval : 1058.72 1065.50 1072.87 1074.42 1075.46 1081.74 eigval : 1082.24 1087.09 1089.73 1094.16 1096.53 1103.49 eigval : 1105.67 1111.53 1113.61 1116.90 1121.70 1123.19 eigval : 1126.33 1135.10 1137.75 1138.58 1142.64 1145.84 eigval : 1148.05 1156.23 1156.79 1181.70 1186.58 1194.39 eigval : 1198.02 1201.55 1210.07 1212.83 1217.05 1219.92 eigval : 1221.77 1224.63 1226.93 1230.25 1235.62 1236.77 eigval : 1238.58 1242.74 1245.46 1250.54 1252.83 1253.69 eigval : 1260.05 1270.50 1276.24 1289.72 1299.21 1303.39 eigval : 1307.65 1314.87 1316.49 1318.59 1320.78 1322.76 eigval : 1324.29 1326.47 1335.65 1337.28 1337.55 1340.21 eigval : 1341.79 1344.58 1345.79 1346.36 1347.69 1363.54 eigval : 1366.98 1367.45 1377.68 1378.89 1382.78 1390.33 eigval : 1417.58 1423.73 1428.07 1430.15 1431.84 1436.09 eigval : 1438.09 1447.56 1451.08 1452.52 1453.71 1462.86 eigval : 1464.31 1465.03 1469.46 1472.07 1489.30 1490.51 eigval : 1493.54 1495.59 1506.59 1525.75 1537.85 1539.72 eigval : 1548.30 1553.30 1560.45 1587.16 1588.80 1613.51 eigval : 2795.80 2826.13 2830.76 2834.39 2839.80 2844.91 eigval : 2861.19 2872.10 2877.70 2882.69 2894.26 2898.93 eigval : 2902.07 2903.86 2904.73 2910.46 2911.33 2916.14 eigval : 2916.47 2921.33 2962.59 2962.82 2965.64 2968.42 eigval : 2973.33 2979.47 2986.93 2993.26 3002.94 3013.98 eigval : 3040.48 3046.42 3049.32 3051.13 3052.36 3055.52 eigval : 3056.69 3060.82 3070.02 3088.12 3093.15 3099.24 eigval : 3104.72 3110.19 3116.65 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7460501 -20.3011 ... ... ... ... 128 2.0000 -0.4046692 -11.0116 129 2.0000 -0.4041185 -10.9966 130 2.0000 -0.3982414 -10.8367 131 2.0000 -0.3963976 -10.7865 132 2.0000 -0.3867642 -10.5244 133 2.0000 -0.3825713 -10.4103 134 2.0000 -0.3795494 -10.3281 135 2.0000 -0.3772727 -10.2661 136 2.0000 -0.3726850 -10.1413 137 2.0000 -0.3656205 -9.9490 138 2.0000 -0.3647130 -9.9243 139 2.0000 -0.3344701 -9.1014 140 2.0000 -0.3210029 -8.7349 (HOMO) 141 0.0000 -0.2993558 -8.1459 (LUMO) 142 -0.2924407 -7.9577 143 -0.2742048 -7.4615 144 -0.2627936 -7.1510 145 -0.2618342 -7.1249 146 -0.2523591 -6.8670 147 -0.2353270 -6.4036 148 -0.2312734 -6.2933 149 -0.2236245 -6.0851 150 -0.2129066 -5.7935 151 -0.1996278 -5.4321 ... ... ... 266 1.7289438 47.0470 ------------------------------------------------------------- HL-Gap 0.0216471 Eh 0.5890 eV Fermi-level -0.3101797 Eh -8.4404 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.250 26.503 7.646 2 42 Mo 4.862 0.622 356.440 38.831 3 7 N 2.676 -0.228 25.979 7.570 4 6 C 3.819 0.003 20.513 6.446 5 6 C 3.811 -0.019 20.898 6.507 6 7 N 3.529 -0.126 23.721 7.234 7 6 C 3.836 -0.018 20.874 6.500 8 6 C 3.830 0.001 20.541 6.449 9 6 C 3.818 -0.018 20.888 6.505 10 6 C 3.834 0.004 20.480 6.439 11 7 N 2.672 -0.257 26.671 7.670 12 1 H 0.923 0.062 2.171 2.304 13 1 H 0.923 0.060 2.204 2.322 14 1 H 0.924 0.081 1.971 2.195 15 1 H 0.923 0.081 1.964 2.192 16 1 H 0.923 0.065 2.138 2.287 17 1 H 0.923 0.057 2.236 2.338 18 1 H 0.924 0.087 1.909 2.161 19 1 H 0.923 0.081 1.972 2.196 20 1 H 0.923 0.066 2.131 2.283 21 1 H 0.923 0.064 2.157 2.297 22 1 H 0.924 0.083 1.945 2.181 23 1 H 0.924 0.081 1.967 2.193 24 6 C 3.839 -0.018 20.867 6.499 25 6 C 3.798 -0.081 22.040 6.684 26 6 C 3.685 0.055 19.849 6.379 27 8 O 1.706 -0.256 18.236 5.766 28 6 C 2.856 0.154 24.668 8.141 29 6 C 2.913 -0.089 30.224 9.015 30 6 C 2.907 0.061 26.628 8.461 31 7 N 1.840 -0.275 27.981 7.839 32 6 C 2.978 0.081 26.196 8.396 33 6 C 2.929 -0.028 28.689 8.784 34 6 C 2.910 -0.047 29.161 8.855 35 6 C 2.902 0.055 26.762 8.482 36 7 N 1.836 -0.267 27.773 7.810 37 6 C 2.965 0.060 26.663 8.470 38 6 C 3.795 0.010 20.414 6.434 39 6 C 3.801 -0.087 22.159 6.702 40 6 C 3.691 0.064 19.689 6.350 41 8 O 1.704 -0.244 18.047 5.736 42 6 C 2.865 0.153 24.687 8.144 43 6 C 2.910 -0.108 30.721 9.089 44 6 C 2.910 0.060 26.645 8.464 45 7 N 1.839 -0.298 28.568 7.921 46 6 C 2.979 0.110 25.565 8.294 47 6 C 2.930 -0.022 28.565 8.765 48 6 C 2.911 -0.050 29.230 8.865 49 6 C 2.906 0.077 26.289 8.407 50 7 N 1.838 -0.295 28.482 7.909 51 6 C 2.972 0.117 25.416 8.270 52 6 C 3.840 -0.019 20.885 6.501 53 6 C 3.797 -0.077 21.980 6.676 54 6 C 3.675 0.091 19.290 6.293 55 8 O 1.690 -0.406 20.955 6.180 56 6 C 3.741 0.263 16.640 5.820 57 6 C 2.902 -0.121 31.084 9.142 58 6 C 2.895 0.057 26.720 8.475 59 7 N 1.837 -0.439 32.499 8.448 60 6 C 2.965 0.099 25.810 8.333 61 6 C 2.934 -0.064 29.589 8.921 62 6 C 2.907 -0.063 29.565 8.916 63 6 C 2.899 0.021 27.533 8.603 64 7 N 1.838 -0.310 28.873 7.963 65 6 C 2.961 0.108 25.620 8.302 66 1 H 0.922 0.046 2.377 2.411 67 1 H 0.924 0.123 1.592 1.973 68 1 H 0.925 0.068 2.106 2.269 69 1 H 0.924 0.065 2.146 2.291 70 1 H 0.924 0.059 2.215 2.328 71 1 H 0.925 0.091 1.870 2.139 72 1 H 0.926 0.055 2.261 2.351 73 1 H 0.925 0.052 2.291 2.367 74 1 H 0.926 0.066 2.133 2.284 75 1 H 0.926 0.065 2.140 2.288 76 1 H 0.925 0.054 2.269 2.356 77 1 H 0.923 0.057 2.234 2.337 78 1 H 0.923 0.055 2.260 2.351 79 1 H 0.924 0.065 2.144 2.290 80 1 H 0.925 0.083 1.950 2.184 81 1 H 0.924 0.094 1.844 2.123 82 1 H 0.924 0.062 2.178 2.308 83 1 H 0.926 0.054 2.271 2.357 84 1 H 0.925 0.049 2.338 2.391 85 1 H 0.926 0.055 2.257 2.350 86 1 H 0.926 0.050 2.318 2.381 87 1 H 0.925 0.031 2.577 2.510 88 1 H 0.924 0.048 2.342 2.393 89 1 H 0.924 0.105 1.744 2.065 90 1 H 0.923 0.077 2.008 2.216 91 1 H 0.924 0.059 2.215 2.328 92 1 H 0.924 0.045 2.378 2.412 93 1 H 0.923 0.004 2.983 2.701 94 1 H 0.926 -0.021 3.442 2.901 95 1 H 0.925 -0.023 3.490 2.922 96 1 H 0.925 0.013 2.844 2.637 97 1 H 0.926 0.024 2.670 2.555 98 1 H 0.925 0.016 2.793 2.613 99 7 N 1.776 -0.361 30.224 8.141 Mol. C6AA /au·bohr⁶ : 122080.531762 Mol. C8AA /au·bohr⁸ : 3238422.925778 Mol. α(0) /au : 548.768704 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 3.369 -- 2 Mo 1.109 8 C 0.998 24 C 0.995 2 42 Mo 7.170 -- 99 N 2.040 3 N 1.191 11 N 1.127 1 N 1.109 6 N 0.373 3 7 N 3.417 -- 2 Mo 1.191 4 C 0.995 52 C 0.991 4 6 C 3.981 -- 3 N 0.995 5 C 0.989 20 H 0.955 21 H 0.947 5 6 C 3.966 -- 4 C 0.989 6 N 0.971 23 H 0.962 22 H 0.949 6 7 N 3.438 -- 7 C 0.972 9 C 0.971 5 C 0.971 2 Mo 0.373 7 6 C 3.968 -- 8 C 0.987 6 N 0.972 15 H 0.962 14 H 0.947 8 6 C 3.984 -- 1 N 0.998 7 C 0.987 12 H 0.951 13 H 0.948 9 6 C 3.966 -- 10 C 0.990 6 N 0.971 19 H 0.962 18 H 0.947 10 6 C 3.981 -- 11 N 0.995 9 C 0.990 16 H 0.954 17 H 0.950 11 7 N 3.358 -- 2 Mo 1.127 10 C 0.995 38 C 0.995 12 1 H 0.995 -- 8 C 0.951 13 1 H 0.996 -- 8 C 0.948 14 1 H 0.993 -- 7 C 0.947 15 1 H 0.992 -- 7 C 0.962 16 1 H 0.995 -- 10 C 0.954 17 1 H 0.996 -- 10 C 0.950 18 1 H 0.992 -- 9 C 0.947 19 1 H 0.992 -- 9 C 0.962 20 1 H 0.995 -- 4 C 0.955 21 1 H 0.995 -- 4 C 0.947 22 1 H 0.992 -- 5 C 0.949 23 1 H 0.992 -- 5 C 0.962 24 6 C 3.974 -- 1 N 0.995 25 C 0.993 66 H 0.941 67 H 0.913 25 6 C 3.988 -- 26 C 0.998 24 C 0.993 68 H 0.971 69 H 0.969 26 6 C 3.914 -- 25 C 0.998 70 H 0.966 71 H 0.947 27 O 0.933 27 8 O 2.297 -- 28 C 1.137 26 C 0.933 28 6 C 3.941 -- 29 C 1.411 37 C 1.195 27 O 1.137 29 6 C 3.982 -- 28 C 1.411 30 C 1.363 72 H 0.966 30 6 C 3.979 -- 31 N 1.505 29 C 1.363 73 H 0.961 31 7 N 3.044 -- 30 C 1.505 32 C 1.286 32 6 C 3.981 -- 31 N 1.286 33 C 1.272 37 C 1.231 33 6 C 3.986 -- 34 C 1.551 32 C 1.272 74 H 0.965 36 N 0.105 34 6 C 3.987 -- 33 C 1.551 35 C 1.316 75 H 0.967 35 6 C 3.978 -- 36 N 1.527 34 C 1.316 76 H 0.960 36 7 N 3.055 -- 35 C 1.527 37 C 1.298 33 C 0.105 37 6 C 3.982 -- 36 N 1.298 32 C 1.231 28 C 1.195 38 6 C 3.982 -- 11 N 0.995 39 C 0.995 77 H 0.958 78 H 0.949 39 6 C 3.985 -- 38 C 0.995 40 C 0.989 79 H 0.973 80 H 0.927 40 6 C 3.924 -- 39 C 0.989 82 H 0.963 41 O 0.943 81 H 0.929 41 8 O 2.323 -- 42 C 1.098 40 C 0.943 42 6 C 3.934 -- 43 C 1.431 51 C 1.186 41 O 1.098 43 6 C 3.976 -- 42 C 1.431 44 C 1.344 83 H 0.961 44 6 C 3.975 -- 45 N 1.516 43 C 1.344 84 H 0.962 45 7 N 3.031 -- 44 C 1.516 46 C 1.270 46 6 C 3.980 -- 47 C 1.278 45 N 1.270 51 C 1.239 47 6 C 3.983 -- 48 C 1.529 46 C 1.278 85 H 0.966 48 6 C 3.988 -- 47 C 1.529 49 C 1.332 86 H 0.968 49 6 C 3.979 -- 50 N 1.506 48 C 1.332 87 H 0.962 50 7 N 3.061 -- 49 C 1.506 51 C 1.299 51 6 C 3.980 -- 50 N 1.299 46 C 1.239 42 C 1.186 52 6 C 3.972 -- 3 N 0.991 53 C 0.986 88 H 0.968 89 H 0.904 53 6 C 3.994 -- 54 C 0.989 52 C 0.986 91 H 0.978 90 H 0.929 54 6 C 3.958 -- 55 O 0.993 53 C 0.989 92 H 0.965 93 H 0.964 55 8 O 2.034 -- 54 C 0.993 56 C 0.821 56 6 C 3.928 -- 99 N 1.070 57 C 0.967 65 C 0.938 55 O 0.821 57 6 C 3.937 -- 58 C 1.637 56 C 0.967 94 H 0.954 58 6 C 3.981 -- 57 C 1.637 59 N 1.297 95 H 0.959 59 7 N 2.930 -- 58 C 1.297 60 C 1.296 60 6 C 3.980 -- 59 N 1.296 61 C 1.279 65 C 1.225 61 6 C 3.977 -- 62 C 1.487 60 C 1.279 96 H 0.969 62 6 C 3.987 -- 61 C 1.487 63 C 1.394 97 H 0.969 63 6 C 3.970 -- 62 C 1.394 64 N 1.382 98 H 0.965 64 7 N 3.102 -- 65 C 1.438 63 C 1.382 65 6 C 3.969 -- 64 N 1.438 60 C 1.225 56 C 0.938 66 1 H 0.996 -- 24 C 0.941 67 1 H 0.984 -- 24 C 0.913 68 1 H 0.994 -- 25 C 0.971 69 1 H 0.995 -- 25 C 0.969 70 1 H 0.994 -- 26 C 0.966 71 1 H 0.991 -- 26 C 0.947 72 1 H 0.996 -- 29 C 0.966 73 1 H 0.996 -- 30 C 0.961 74 1 H 0.995 -- 33 C 0.965 75 1 H 0.995 -- 34 C 0.967 76 1 H 0.997 -- 35 C 0.960 77 1 H 0.996 -- 38 C 0.958 78 1 H 0.996 -- 38 C 0.949 79 1 H 0.995 -- 39 C 0.973 80 1 H 0.992 -- 39 C 0.927 81 1 H 0.990 -- 40 C 0.929 82 1 H 0.995 -- 40 C 0.963 83 1 H 0.996 -- 43 C 0.961 84 1 H 0.997 -- 44 C 0.962 85 1 H 0.996 -- 47 C 0.966 86 1 H 0.997 -- 48 C 0.968 87 1 H 0.998 -- 49 C 0.962 88 1 H 0.997 -- 52 C 0.968 89 1 H 0.988 -- 52 C 0.904 90 1 H 0.993 -- 53 C 0.929 91 1 H 0.996 -- 53 C 0.978 92 1 H 0.997 -- 54 C 0.965 93 1 H 0.999 -- 54 C 0.964 94 1 H 0.999 -- 57 C 0.954 95 1 H 0.995 -- 58 C 0.959 96 1 H 0.999 -- 61 C 0.969 97 1 H 0.998 -- 62 C 0.969 98 1 H 0.999 -- 63 C 0.965 99 7 N 3.427 -- 2 Mo 2.040 56 C 1.070 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.728 -1.529 6.666 full: 8.640 -1.597 6.724 28.123 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -238.712 107.462 37.445 0.860 27.661 201.267 q+dip: -235.393 114.775 42.772 2.105 28.724 192.621 full: -233.211 112.412 39.043 -5.227 31.896 194.168 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 811.8077725 center of mass at/Å : -5.5411220 2.7096487 3.0813210 moments of inertia/u·Å² : 0.5565605E+04 0.9685539E+04 0.1125123E+05 rotational constants/cm⁻¹ : 0.3028895E-02 0.1740495E-02 0.1498293E-02 * 104 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9360116 2 42 Mo 3 7 N 1.9254750 3 7 N 4 6 C 1.4525726 4 6 C 5 6 C 1.5243242 5 6 C 6 7 N 1.4647047 6 7 N 7 6 C 1.4639257 1 7 N 8 6 C 1.4511057 7 6 C 8 6 C 1.5294586 6 7 N 9 6 C 1.4626423 9 6 C 10 6 C 1.5214684 2 42 Mo 11 7 N 1.9666115 (max) 10 6 C 11 7 N 1.4569703 8 6 C 12 1 H 1.0994385 8 6 C 13 1 H 1.1015699 7 6 C 14 1 H 1.0934342 7 6 C 15 1 H 1.0985150 10 6 C 16 1 H 1.1010848 10 6 C 17 1 H 1.1027669 9 6 C 18 1 H 1.0938103 9 6 C 19 1 H 1.0984687 4 6 C 20 1 H 1.0986132 4 6 C 21 1 H 1.1023143 5 6 C 22 1 H 1.0924541 5 6 C 23 1 H 1.0978447 1 7 N 24 6 C 1.4524093 24 6 C 25 6 C 1.5395566 25 6 C 26 6 C 1.5321989 26 6 C 27 8 O 1.4289850 27 8 O 28 6 C 1.3351105 28 6 C 29 6 C 1.3868059 29 6 C 30 6 C 1.3930848 30 6 C 31 7 N 1.3076332 31 7 N 32 6 C 1.3447110 32 6 C 33 6 C 1.4116109 33 6 C 34 6 C 1.3676586 34 6 C 35 6 C 1.4031428 35 6 C 36 7 N 1.3065883 28 6 C 37 6 C 1.4275110 32 6 C 37 6 C 1.4246841 36 7 N 37 6 C 1.3473540 11 7 N 38 6 C 1.4561598 38 6 C 39 6 C 1.5237784 39 6 C 40 6 C 1.5352846 40 6 C 41 8 O 1.4248494 41 8 O 42 6 C 1.3502558 42 6 C 43 6 C 1.3815542 43 6 C 44 6 C 1.3967727 44 6 C 45 7 N 1.3055786 45 7 N 46 6 C 1.3471066 46 6 C 47 6 C 1.4073688 47 6 C 48 6 C 1.3697734 48 6 C 49 6 C 1.3984009 49 6 C 50 7 N 1.3085896 42 6 C 51 6 C 1.4291338 46 6 C 51 6 C 1.4171713 50 7 N 51 6 C 1.3424023 3 7 N 52 6 C 1.4538948 52 6 C 53 6 C 1.5361957 53 6 C 54 6 C 1.5384791 54 6 C 55 8 O 1.4025212 57 6 C 58 6 C 1.3505408 58 6 C 59 7 N 1.3428875 59 7 N 60 6 C 1.3429244 60 6 C 61 6 C 1.4113449 61 6 C 62 6 C 1.3756703 62 6 C 63 6 C 1.3873810 63 6 C 64 7 N 1.3307440 60 6 C 65 6 C 1.4193397 64 7 N 65 6 C 1.3216254 24 6 C 66 1 H 1.1055131 24 6 C 67 1 H 1.0935790 25 6 C 68 1 H 1.0899661 25 6 C 69 1 H 1.0909555 26 6 C 70 1 H 1.0955842 26 6 C 71 1 H 1.0899378 29 6 C 72 1 H 1.0779215 30 6 C 73 1 H 1.0820722 33 6 C 74 1 H 1.0788598 34 6 C 75 1 H 1.0785735 35 6 C 76 1 H 1.0826294 38 6 C 77 1 H 1.1015586 38 6 C 78 1 H 1.1027138 39 6 C 79 1 H 1.0910669 39 6 C 80 1 H 1.0876281 40 6 C 81 1 H 1.0976861 40 6 C 82 1 H 1.0954625 43 6 C 83 1 H 1.0767588 (min) 44 6 C 84 1 H 1.0829614 47 6 C 85 1 H 1.0794160 48 6 C 86 1 H 1.0787175 49 6 C 87 1 H 1.0827914 52 6 C 88 1 H 1.0960128 52 6 C 89 1 H 1.0966057 53 6 C 90 1 H 1.1000180 53 6 C 91 1 H 1.0914106 54 6 C 92 1 H 1.0968346 54 6 C 93 1 H 1.1010654 57 6 C 94 1 H 1.0798452 58 6 C 95 1 H 1.0888646 61 6 C 96 1 H 1.0813086 62 6 C 97 1 H 1.0808990 63 6 C 98 1 H 1.0823645 2 42 Mo 99 7 N 1.7358745 56 6 C 99 7 N 1.3899892 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0915088 1.1055131 1.0767588 6 C 6 C 28 1.4407034 1.5395566 1.3505408 6 C 7 N 22 1.3842054 1.4647047 1.3055786 6 C 8 O 5 1.3883444 1.4289850 1.3351105 7 N 42 Mo 4 1.8909932 1.9666115 1.7358745 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 16.46 22.91 31.06 36.57 40.44 45.76 eigval : 53.32 57.95 59.52 67.92 75.07 82.51 eigval : 88.56 94.00 95.46 104.46 114.01 123.66 eigval : 127.88 135.81 143.23 151.32 155.44 163.89 eigval : 166.77 171.35 180.07 180.54 184.77 189.17 eigval : 203.70 208.97 211.05 223.25 227.74 237.77 eigval : 240.59 250.29 255.71 262.56 270.09 283.44 eigval : 292.19 305.45 309.26 315.57 328.81 344.74 eigval : 358.53 360.97 362.54 376.54 379.93 388.09 eigval : 393.32 405.48 412.21 422.63 427.54 429.28 eigval : 435.04 443.06 452.49 458.70 467.08 469.76 eigval : 473.52 487.43 495.41 499.54 509.72 513.40 eigval : 519.82 529.53 536.70 549.66 555.42 558.33 eigval : 559.98 563.20 571.39 586.30 590.99 594.73 eigval : 615.76 622.65 623.82 626.61 630.84 682.58 eigval : 720.96 724.59 732.87 741.41 747.55 763.83 eigval : 783.69 787.95 790.89 795.93 806.35 806.73 eigval : 811.72 813.35 819.06 820.70 837.17 841.14 eigval : 842.19 845.33 864.61 867.39 876.61 886.80 eigval : 894.83 899.78 903.37 903.84 905.25 906.32 eigval : 907.88 909.48 915.37 915.66 922.39 923.62 eigval : 928.59 943.13 976.39 980.81 992.22 1005.04 eigval : 1012.63 1018.06 1024.24 1041.11 1046.23 1053.42 eigval : 1058.72 1065.50 1072.87 1074.42 1075.46 1081.74 eigval : 1082.24 1087.09 1089.73 1094.16 1096.53 1103.49 eigval : 1105.67 1111.53 1113.61 1116.90 1121.70 1123.19 eigval : 1126.33 1135.10 1137.75 1138.58 1142.64 1145.84 eigval : 1148.05 1156.23 1156.79 1181.70 1186.58 1194.39 eigval : 1198.02 1201.55 1210.07 1212.83 1217.05 1219.92 eigval : 1221.77 1224.63 1226.93 1230.25 1235.62 1236.77 eigval : 1238.58 1242.74 1245.46 1250.54 1252.83 1253.69 eigval : 1260.05 1270.50 1276.24 1289.72 1299.21 1303.39 eigval : 1307.65 1314.87 1316.49 1318.59 1320.78 1322.76 eigval : 1324.29 1326.47 1335.65 1337.28 1337.55 1340.21 eigval : 1341.79 1344.58 1345.79 1346.36 1347.69 1363.54 eigval : 1366.98 1367.45 1377.68 1378.89 1382.78 1390.33 eigval : 1417.58 1423.73 1428.07 1430.15 1431.84 1436.09 eigval : 1438.09 1447.56 1451.08 1452.52 1453.71 1462.86 eigval : 1464.31 1465.03 1469.46 1472.07 1489.30 1490.51 eigval : 1493.54 1495.59 1506.59 1525.75 1537.85 1539.72 eigval : 1548.30 1553.30 1560.45 1587.16 1588.80 1613.51 eigval : 2795.80 2826.13 2830.76 2834.39 2839.80 2844.91 eigval : 2861.19 2872.10 2877.70 2882.69 2894.26 2898.93 eigval : 2902.07 2903.86 2904.73 2910.46 2911.33 2916.14 eigval : 2916.47 2921.33 2962.59 2962.82 2965.64 2968.42 eigval : 2973.33 2979.47 2986.93 2993.26 3002.94 3013.98 eigval : 3040.48 3046.42 3049.32 3051.13 3052.36 3055.52 eigval : 3056.69 3060.82 3070.02 3088.12 3093.15 3099.24 eigval : 3104.72 3110.19 3116.65 reduced masses (amu) 1: 16.61 2: 13.17 3: 13.66 4: 23.15 5: 23.74 6: 20.86 7: 12.12 8: 13.35 9: 12.62 10: 12.64 11: 14.05 12: 12.55 13: 12.45 14: 13.18 15: 12.09 16: 14.09 17: 13.00 18: 14.98 19: 16.70 20: 13.73 21: 11.15 22: 13.30 23: 12.52 24: 15.27 25: 15.78 26: 10.84 27: 10.63 28: 11.69 29: 12.72 30: 12.02 31: 11.42 32: 12.31 33: 9.97 34: 15.84 35: 16.06 36: 13.65 37: 16.99 38: 11.24 39: 15.66 40: 12.06 41: 14.93 42: 11.43 43: 13.14 44: 15.61 45: 17.01 46: 16.48 47: 11.76 48: 14.76 49: 18.10 50: 13.19 51: 11.66 52: 32.04 53: 14.56 54: 17.04 55: 10.28 56: 13.63 57: 10.43 58: 14.45 59: 17.69 60: 10.52 61: 10.75 62: 11.71 63: 13.39 64: 10.20 65: 13.10 66: 12.43 67: 10.21 68: 10.00 69: 12.65 70: 11.77 71: 11.46 72: 13.48 73: 12.34 74: 11.83 75: 12.05 76: 11.16 77: 13.45 78: 12.18 79: 15.01 80: 14.10 81: 11.06 82: 12.36 83: 11.90 84: 11.59 85: 11.80 86: 11.56 87: 11.27 88: 10.48 89: 11.28 90: 11.69 91: 11.11 92: 10.11 93: 10.82 94: 9.93 95: 13.42 96: 9.90 97: 11.70 98: 8.14 99: 10.32 100: 11.27 101: 12.05 102: 9.61 103: 4.29 104: 5.99 105: 11.04 106: 4.05 107: 6.09 108: 8.29 109: 10.82 110: 6.02 111: 7.11 112: 7.03 113: 3.55 114: 13.99 115: 7.39 116: 4.38 117: 4.90 118: 5.04 119: 11.47 120: 11.56 121: 6.45 122: 3.73 123: 6.43 124: 5.18 125: 5.69 126: 4.15 127: 4.46 128: 4.52 129: 4.35 130: 3.57 131: 11.54 132: 3.58 133: 9.08 134: 8.38 135: 9.40 136: 8.61 137: 9.27 138: 8.40 139: 8.65 140: 10.91 141: 10.14 142: 7.58 143: 7.76 144: 9.84 145: 7.93 146: 7.56 147: 8.63 148: 9.74 149: 9.34 150: 7.34 151: 9.31 152: 7.55 153: 7.97 154: 8.67 155: 7.22 156: 8.71 157: 7.30 158: 7.82 159: 8.24 160: 9.57 161: 7.81 162: 8.28 163: 4.82 164: 8.15 165: 3.99 166: 8.69 167: 5.80 168: 7.64 169: 6.63 170: 8.06 171: 7.43 172: 2.71 173: 4.06 174: 4.64 175: 4.78 176: 3.57 177: 3.32 178: 3.53 179: 4.52 180: 3.98 181: 4.34 182: 5.87 183: 5.03 184: 5.74 185: 6.31 186: 6.20 187: 6.49 188: 3.43 189: 4.06 190: 4.25 191: 4.71 192: 5.79 193: 3.16 194: 8.86 195: 3.10 196: 8.57 197: 5.37 198: 5.69 199: 3.92 200: 10.45 201: 13.16 202: 4.03 203: 4.02 204: 4.37 205: 8.41 206: 5.28 207: 4.49 208: 8.79 209: 3.34 210: 9.61 211: 4.37 212: 5.30 213: 7.11 214: 5.23 215: 4.71 216: 9.09 217: 9.11 218: 3.31 219: 6.85 220: 5.17 221: 11.24 222: 11.72 223: 9.91 224: 1.98 225: 2.82 226: 1.97 227: 2.03 228: 2.59 229: 3.79 230: 10.14 231: 8.90 232: 2.75 233: 10.53 234: 1.92 235: 1.89 236: 1.92 237: 1.87 238: 1.85 239: 11.17 240: 2.01 241: 11.34 242: 1.90 243: 1.82 244: 11.25 245: 11.78 246: 11.87 247: 11.82 248: 12.07 249: 11.90 250: 11.85 251: 11.84 252: 11.65 253: 1.72 254: 1.91 255: 1.93 256: 1.84 257: 1.90 258: 1.76 259: 1.49 260: 1.52 261: 1.72 262: 1.52 263: 1.60 264: 1.79 265: 1.75 266: 1.77 267: 1.77 268: 1.73 269: 1.65 270: 1.67 271: 1.74 272: 1.65 273: 1.73 274: 1.75 275: 1.72 276: 1.73 277: 1.76 278: 1.73 279: 1.76 280: 1.98 281: 1.55 282: 1.67 283: 1.77 284: 1.78 285: 1.79 286: 1.72 287: 1.79 288: 1.78 289: 1.80 290: 1.80 291: 1.90 292: 1.79 293: 1.80 294: 1.90 295: 1.90 296: 1.84 297: 1.83 IR intensities (km·mol⁻¹) 1: 0.65 2: 1.54 3: 0.36 4: 1.21 5: 3.27 6: 0.24 7: 1.56 8: 1.01 9: 2.42 10: 1.97 11: 0.37 12: 0.35 13: 0.47 14: 1.21 15: 0.43 16: 1.12 17: 1.88 18: 4.19 19: 1.86 20: 3.94 21: 6.27 22: 7.04 23: 1.70 24: 5.33 25: 1.36 26: 2.16 27: 2.30 28: 2.85 29: 0.49 30: 6.68 31: 2.53 32: 2.39 33: 12.43 34: 1.92 35: 3.90 36: 5.36 37: 1.07 38: 1.48 39: 2.94 40: 2.86 41: 6.94 42: 0.14 43: 9.25 44: 0.45 45: 0.21 46: 16.71 47: 5.52 48: 23.24 49: 14.00 50: 9.82 51: 9.91 52: 25.62 53: 4.90 54: 29.03 55: 7.74 56: 3.91 57: 2.16 58: 7.58 59: 0.97 60: 7.87 61: 9.07 62: 2.76 63: 33.28 64: 6.38 65: 9.38 66: 33.02 67: 2.15 68: 2.78 69: 6.13 70: 58.06 71: 6.54 72: 16.44 73: 18.93 74: 12.22 75: 1.44 76: 2.21 77: 24.79 78: 3.00 79: 42.81 80: 11.80 81: 11.84 82: 26.74 83: 17.37 84: 4.86 85: 0.41 86: 4.17 87: 1.43 88: 9.83 89: 17.33 90: 13.29 91: 96.00 92: 5.39 93: 15.01 94: 1.57 95: 32.64 96: 79.07 97: 35.87 98: 52.56 99: 47.34 100: 1.79 101: 1.65 102:219.44 103: 4.17 104: 24.72 105: 12.09 106: 10.68 107: 36.36 108: 13.28 109: 18.74 110: 23.77 111: 37.48 112: 8.68 113: 35.15 114: 6.14 115: 10.88 116: 3.17 117: 12.29 118: 5.86 119: 3.04 120: 7.33 121: 54.83 122: 0.27 123: 9.89 124: 7.61 125: 23.50 126: 2.78 127: 7.33 128: 5.97 129: 1.37 130: 0.92 131: 7.66 132: 1.06 133: 10.97 134: 74.12 135: 34.02 136: 41.38 137: 10.50 138: 7.65 139: 13.08 140: 4.51 141: 20.29 142: 14.09 143: 3.00 144: 16.69 145: 12.81 146: 13.58 147: 30.11 148: 31.48 149: 2.43 150: 14.32 151: 35.55 152: 23.93 153: 31.34 154: 31.22 155: 52.64 156: 97.33 157: 22.45 158: 82.54 159: 60.75 160: 37.48 161: 59.59 162: 34.12 163: 3.38 164: 69.74 165: 12.48 166: 18.92 167: 57.61 168: 18.13 169: 14.71 170: 12.77 171: 8.53 172: 5.28 173: 1.47 174: 2.09 175: 3.89 176: 2.92 177: 10.77 178: 0.49 179: 5.48 180: 9.24 181: 4.39 182: 4.54 183: 13.27 184: 22.86 185: 20.95 186: 40.63 187: 5.08 188: 34.22 189: 21.70 190: 28.82 191: 40.71 192: 35.90 193: 3.18 194:198.64 195: 2.02 196: 58.70 197: 14.29 198: 13.58 199: 9.04 200: 32.69 201: 55.84 202: 9.59 203: 10.78 204: 4.32 205: 78.90 206: 5.56 207: 4.99 208: 91.33 209: 32.05 210: 13.68 211: 0.49 212: 8.04 213: 11.06 214: 9.45 215: 20.44 216: 54.73 217: 71.28 218: 2.00 219: 48.04 220: 21.36 221: 20.70 222:130.92 223:128.90 224: 26.86 225: 5.77 226: 6.28 227: 5.01 228: 24.53 229: 59.27 230:406.49 231: 41.04 232: 38.04 233:231.57 234: 3.57 235: 2.29 236: 7.13 237: 9.67 238: 1.85 239: 13.27 240: 1.98 241:738.77 242: 0.01 243: 0.09 244: 15.48 245:298.81 246: 13.86 247:120.13 248: 38.21 249: 40.99 250: 37.96 251: 20.32 252:252.14 253: 71.55 254: 48.45 255: 27.03 256: 51.90 257: 23.43 258: 75.75 259: 72.78 260:208.62 261: 11.76 262: 74.37 263: 51.24 264: 5.97 265: 21.01 266:129.07 267: 42.35 268:101.35 269: 51.78 270:109.79 271: 48.62 272: 33.84 273: 46.82 274:203.68 275: 11.67 276: 32.67 277: 79.78 278: 13.71 279: 61.80 280: 21.30 281: 32.54 282: 13.73 283: 70.63 284: 35.13 285: 25.13 286: 10.10 287: 30.45 288:114.38 289:187.62 290: 28.02 291:169.84 292: 11.88 293: 14.40 294: 62.06 295: 26.58 296: 23.53 297: 16.91 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 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127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 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 291 : : # 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 16.46 -2.09347 ( 1.16%) -1.38574 ( 98.84%) -1.39395 2 22.91 -1.89745 ( 4.23%) -1.28767 ( 95.77%) -1.31343 3 31.06 -1.71742 ( 12.97%) -1.19753 ( 87.03%) -1.26495 4 36.57 -1.62104 ( 22.24%) -1.14924 ( 77.76%) -1.25417 5 40.44 -1.56152 ( 29.97%) -1.11939 ( 70.03%) -1.25190 6 45.76 -1.48862 ( 41.22%) -1.08281 ( 58.78%) -1.25010 7 53.32 -1.39838 ( 56.40%) -1.03748 ( 43.60%) -1.24102 8 57.95 -1.34932 ( 64.35%) -1.01281 ( 35.65%) -1.22935 9 59.52 -1.33359 ( 66.76%) -1.00489 ( 33.24%) -1.22434 10 67.92 -1.25606 ( 77.29%) -0.96582 ( 22.71%) -1.19016 11 75.07 -1.19729 ( 83.56%) -0.93614 ( 16.44%) -1.15435 12 82.51 -1.14196 ( 88.12%) -0.90814 ( 11.88%) -1.11418 13 88.56 -1.10063 ( 90.78%) -0.88718 ( 9.22%) -1.08094 14 94.00 -1.06590 ( 92.59%) -0.86954 ( 7.41%) -1.05135 15 95.46 -1.05690 ( 93.00%) -0.86496 ( 7.00%) -1.04347 16 104.46 -1.00457 ( 95.01%) -0.83828 ( 4.99%) -0.99628 17 114.01 -0.95391 ( 96.43%) -0.81236 ( 3.57%) -0.94886 18 123.66 -0.90707 ( 97.40%) -0.78829 ( 2.60%) -0.90397 19 127.88 -0.88781 ( 97.72%) -0.77836 ( 2.28%) -0.88532 20 135.81 -0.85333 ( 98.20%) -0.76053 ( 1.80%) -0.85166 21 143.23 -0.82299 ( 98.54%) -0.74478 ( 1.46%) -0.82184 22 151.32 -0.79176 ( 98.82%) -0.72850 ( 1.18%) -0.79101 23 155.44 -0.77654 ( 98.94%) -0.72053 ( 1.06%) -0.77594 24 163.89 -0.74670 ( 99.14%) -0.70486 ( 0.86%) -0.74634 25 166.77 -0.73690 ( 99.20%) -0.69970 ( 0.80%) -0.73660 26 171.35 -0.72171 ( 99.28%) -0.69167 ( 0.72%) -0.72150 27 180.07 -0.69400 ( 99.41%) -0.67697 ( 0.59%) -0.69390 28 180.54 -0.69254 ( 99.42%) -0.67619 ( 0.58%) -0.69244 29 184.77 -0.67968 ( 99.47%) -0.66933 ( 0.53%) -0.67963 30 189.17 -0.66665 ( 99.51%) -0.66236 ( 0.49%) -0.66663 31 203.70 -0.62594 ( 99.64%) -0.64044 ( 0.36%) -0.62599 32 208.97 -0.61200 ( 99.67%) -0.63287 ( 0.33%) -0.61207 33 211.05 -0.60661 ( 99.69%) -0.62994 ( 0.31%) -0.60669 34 223.25 -0.57619 ( 99.75%) -0.61329 ( 0.25%) -0.57629 35 227.74 -0.56551 ( 99.77%) -0.60740 ( 0.23%) -0.56560 36 237.77 -0.54247 ( 99.80%) -0.59462 ( 0.20%) -0.54258 37 240.59 -0.53623 ( 99.81%) -0.59113 ( 0.19%) -0.53633 38 250.29 -0.51536 ( 99.84%) -0.57942 ( 0.16%) -0.51547 39 255.71 -0.50413 ( 99.85%) -0.57307 ( 0.15%) -0.50423 40 262.56 -0.49035 ( 99.87%) -0.56524 ( 0.13%) -0.49045 41 270.09 -0.47575 ( 99.88%) -0.55687 ( 0.12%) -0.47584 42 283.44 -0.45105 ( 99.90%) -0.54258 ( 0.10%) -0.45114 43 292.19 -0.43567 ( 99.91%) -0.53357 ( 0.09%) -0.43575 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.183E+20 27914.961 178.635 170.888 ROT 0.595E+08 888.752 2.981 38.556 INT 0.109E+28 28803.713 181.616 209.443 TR 0.224E+29 1481.254 4.968 45.939 TOT 30284.9670 186.5840 255.3827 1068.5211 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.482622E-01 0.833895E+00 0.121341E+00 0.712555E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -152.386784692408 Eh :: ::.................................................:: :: total energy -153.099339601074 Eh :: :: zero point energy 0.785633285224 Eh :: :: G(RRHO) w/o ZPVE -0.073078376558 Eh :: :: G(RRHO) contrib. 0.712554908666 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -153.099339601074 Eh | | TOTAL ENTHALPY -152.265444148914 Eh | | TOTAL FREE ENERGY -152.386784692408 Eh | | GRADIENT NORM 0.000556090398 Eh/α | | HOMO-LUMO GAP 0.589047667522 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:47:48.668 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 49.093 sec * cpu-time: 0 d, 0 h, 6 min, 24.742 sec * ratio c/w: 7.837 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.087 sec * cpu-time: 0 d, 0 h, 0 min, 0.695 sec * ratio c/w: 7.984 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 19.855 sec * cpu-time: 0 d, 0 h, 2 min, 38.773 sec * ratio c/w: 7.997 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 28.939 sec * cpu-time: 0 d, 0 h, 3 min, 43.740 sec * ratio c/w: 7.731 speedup