----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:36:44.474 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111112 222 # atoms in fragment 1/2: 71 4 fragment masses (1/2) : 735.90 30.03 CMA distance (Bohr) : 9.526 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 237 : : # atomic orbitals 233 : : # shells 125 : : # electrons 239 : : 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 -133.7122639 -0.133712E+03 0.617E+00 0.65 0.0 T 2 -131.9759614 0.173630E+01 0.665E+00 0.24 1.0 T 3 -134.1032317 -0.212727E+01 0.359E+00 0.65 1.0 T 4 -134.8441409 -0.740909E+00 0.225E+00 0.18 1.0 T 5 -134.6468807 0.197260E+00 0.204E+00 0.01 1.0 T 6 -134.7662176 -0.119337E+00 0.173E+00 0.14 1.0 T 7 -134.8887116 -0.122494E+00 0.922E-01 0.50 1.0 T 8 -134.9470932 -0.583816E-01 0.389E-01 0.32 1.0 T 9 -134.9455151 0.157804E-02 0.428E-01 0.34 1.0 T 10 -134.9283057 0.172094E-01 0.479E-01 0.27 1.0 T 11 -134.9418799 -0.135742E-01 0.382E-01 0.28 1.0 T 12 -134.9461034 -0.422352E-02 0.279E-01 0.32 1.0 T 13 -134.9480190 -0.191560E-02 0.191E-01 0.29 1.0 T 14 -134.9503269 -0.230787E-02 0.942E-02 0.30 1.0 T 15 -134.9486791 0.164779E-02 0.155E-01 0.30 1.0 T 16 -134.9504543 -0.177514E-02 0.848E-02 0.31 1.0 T 17 -134.9509007 -0.446431E-03 0.457E-02 0.31 1.0 T 18 -134.9507676 0.133094E-03 0.592E-02 0.31 1.0 T 19 -134.9508938 -0.126147E-03 0.449E-02 0.31 1.0 T 20 -134.9508990 -0.528331E-05 0.424E-02 0.31 1.0 T 21 -134.9510847 -0.185703E-03 0.610E-03 0.31 1.9 T 22 -134.9510879 -0.315611E-05 0.273E-03 0.31 4.2 T 23 -134.9510881 -0.217510E-06 0.180E-03 0.31 6.4 T 24 -134.9510879 0.179296E-06 0.220E-03 0.31 5.2 T 25 -134.9510881 -0.197254E-06 0.168E-03 0.31 6.9 T 26 -134.9510876 0.517229E-06 0.282E-03 0.31 4.1 T 27 -134.9510884 -0.739371E-06 0.707E-04 0.31 16.3 T 28 -134.9510884 -0.422678E-07 0.203E-04 0.31 56.9 T *** convergence criteria satisfied after 28 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0735471 -29.2127 ... ... ... ... 114 2.0000 -0.4125375 -11.2257 115 2.0000 -0.3986352 -10.8474 116 2.0000 -0.3961767 -10.7805 117 2.0000 -0.3836492 -10.4396 118 1.9997 -0.3661778 -9.9642 119 1.9157 -0.3606913 -9.8149 120 1.0820 -0.3561621 -9.6917 (HOMO) 121 0.0026 -0.3448429 -9.3837 (LUMO) 122 -0.3342066 -9.0942 123 -0.3202663 -8.7149 124 -0.3148490 -8.5675 125 -0.2788070 -7.5867 ... ... ... 233 1.6202356 44.0889 ------------------------------------------------------------- HL-Gap 0.0113191 Eh 0.3080 eV Fermi-level -0.3544617 Eh -9.6454 eV SCC (total) 0 d, 0 h, 0 min, 0.311 sec SCC setup ... 0 min, 0.003 sec ( 0.874%) Dispersion ... 0 min, 0.002 sec ( 0.636%) classical contributions ... 0 min, 0.000 sec ( 0.081%) integral evaluation ... 0 min, 0.013 sec ( 4.310%) iterations ... 0 min, 0.263 sec ( 84.462%) molecular gradient ... 0 min, 0.029 sec ( 9.219%) printout ... 0 min, 0.001 sec ( 0.399%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -133.400598051689 Eh :: :: total w/o Gsasa/hb -133.364546196548 Eh :: :: gradient norm 0.086202924946 Eh/a0 :: :: HOMO-LUMO gap 0.308008841382 eV :: ::.................................................:: :: SCC energy -134.951088397601 Eh :: :: -> isotropic ES 0.211487062276 Eh :: :: -> anisotropic ES -0.015422941422 Eh :: :: -> anisotropic XC 0.076423480995 Eh :: :: -> dispersion -0.138642440156 Eh :: :: -> Gsolv -0.074979433875 Eh :: :: -> Gelec -0.038927578735 Eh :: :: -> Gsasa -0.040575735012 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.542611066352 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000525 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 225 : : ANC micro-cycles 20 : : degrees of freedom 219 : :.................................................: : 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 1.0177944077153197E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010236 0.010308 0.010478 0.010633 0.010732 0.010955 0.011890 0.012131 0.012229 0.012252 0.012389 Highest eigenvalues 2.075487 2.085547 2.161753 2.206113 2.209699 2.211960 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -134.9510884 -0.134951E+03 0.251E-04 0.31 0.0 T 2 -134.9510880 0.435385E-06 0.208E-03 0.31 5.5 T 3 -134.9510884 -0.441280E-06 0.482E-05 0.31 239.5 T 4 -134.9510884 -0.986233E-10 0.364E-05 0.31 317.1 T SCC iter. ... 0 min, 0.039 sec gradient ... 0 min, 0.028 sec * total energy : -133.4005981 Eh change -0.3082135E-08 Eh gradient norm : 0.0861973 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4141862 α lambda -0.1973171E-01 maximum displ.: 0.1312871 α in ANC's #56, #30, #32, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -135.0300981 -0.135030E+03 0.322E-01 0.33 0.0 T 2 -135.0053974 0.247007E-01 0.599E-01 0.18 1.0 T 3 -135.0304010 -0.250036E-01 0.280E-01 0.39 1.0 T 4 -135.0351913 -0.479029E-02 0.138E-01 0.34 1.0 T 5 -135.0264213 0.877000E-02 0.334E-01 0.31 1.0 T 6 -135.0357640 -0.934276E-02 0.107E-01 0.33 1.0 T 7 -135.0341063 0.165776E-02 0.153E-01 0.35 1.0 T 8 -135.0363670 -0.226073E-02 0.338E-02 0.34 1.0 T 9 -135.0363541 0.128691E-04 0.310E-02 0.34 1.0 T 10 -135.0364307 -0.765699E-04 0.116E-02 0.34 1.0 T 11 -135.0363968 0.338534E-04 0.212E-02 0.34 1.0 T 12 -135.0364300 -0.332176E-04 0.116E-02 0.34 1.0 T 13 -135.0364379 -0.783873E-05 0.391E-03 0.34 3.0 T 14 -135.0364378 0.996297E-07 0.308E-03 0.34 3.8 T 15 -135.0364367 0.111572E-05 0.469E-03 0.34 2.5 T 16 -135.0364374 -0.737552E-06 0.336E-03 0.34 3.4 T 17 -135.0364384 -0.101255E-05 0.144E-03 0.34 8.0 T 18 -135.0364386 -0.201319E-06 0.349E-04 0.34 33.1 T 19 -135.0364386 -0.238114E-08 0.260E-04 0.34 44.4 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.028 sec * total energy : -133.4143993 Eh change -0.1380124E-01 Eh gradient norm : 0.0379869 Eh/α predicted -0.1155885E-01 ( -16.25%) displ. norm : 0.6027424 α lambda -0.1176526E-01 maximum displ.: 0.2989918 α in ANC's #25, #27, #24, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -135.0813909 -0.135081E+03 0.427E-01 0.36 0.0 T 2 -135.0172739 0.641170E-01 0.932E-01 0.35 1.0 T 3 -135.0642091 -0.469352E-01 0.471E-01 0.17 1.0 T 4 -135.0794852 -0.152761E-01 0.304E-01 0.37 1.0 T 5 -135.0795255 -0.403368E-04 0.267E-01 0.35 1.0 T 6 -135.0819121 -0.238660E-02 0.171E-01 0.34 1.0 T 7 -135.0840627 -0.215051E-02 0.778E-02 0.36 1.0 T 8 -135.0845525 -0.489880E-03 0.262E-02 0.36 1.0 T 9 -135.0845621 -0.953183E-05 0.167E-02 0.36 1.0 T 10 -135.0845504 0.116849E-04 0.166E-02 0.36 1.0 T 11 -135.0845503 0.722083E-07 0.162E-02 0.36 1.0 T 12 -135.0845699 -0.196060E-04 0.737E-03 0.36 1.6 T 13 -135.0845692 0.691580E-06 0.840E-03 0.36 1.4 T 14 -135.0845688 0.442350E-06 0.617E-03 0.36 1.9 T 15 -135.0845684 0.398823E-06 0.597E-03 0.36 1.9 T 16 -135.0845722 -0.378886E-05 0.980E-04 0.36 11.8 T 17 -135.0845719 0.259758E-06 0.169E-03 0.36 6.8 T 18 -135.0845722 -0.309006E-06 0.369E-04 0.36 31.3 T 19 -135.0845722 -0.738186E-08 0.207E-04 0.36 55.7 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.028 sec * total energy : -133.4129520 Eh change 0.1447294E-02 Eh gradient norm : 0.0514939 Eh/α predicted -0.8019849E-02 (-654.13%) displ. norm : 0.4664009 α lambda -0.1812411E-01 maximum displ.: 0.3256139 α in ANC's #25, #27, #56, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -135.1113513 -0.135111E+03 0.348E-01 0.35 0.0 T 2 -135.0943047 0.170466E-01 0.522E-01 0.33 1.0 T 3 -135.1112151 -0.169104E-01 0.266E-01 0.39 1.0 T 4 -135.1097444 0.147073E-02 0.265E-01 0.35 1.0 T 5 -135.1080726 0.167175E-02 0.284E-01 0.34 1.0 T 6 -135.1156953 -0.762264E-02 0.672E-02 0.36 1.0 T 7 -135.1156113 0.839757E-04 0.560E-02 0.37 1.0 T 8 -135.1157051 -0.937877E-04 0.302E-02 0.36 1.0 T 9 -135.1157174 -0.122904E-04 0.282E-02 0.36 1.0 T 10 -135.1157919 -0.745095E-04 0.886E-03 0.36 1.3 T 11 -135.1157862 0.569110E-05 0.960E-03 0.36 1.2 T 12 -135.1157753 0.109275E-04 0.136E-02 0.36 1.0 T 13 -135.1157904 -0.151471E-04 0.664E-03 0.36 1.7 T 14 -135.1157877 0.274828E-05 0.855E-03 0.36 1.4 T 15 -135.1157941 -0.639793E-05 0.238E-03 0.36 4.8 T 16 -135.1157940 0.752031E-07 0.251E-03 0.36 4.6 T 17 -135.1157945 -0.546253E-06 0.113E-03 0.36 10.2 T 18 -135.1157946 -0.649930E-07 0.698E-04 0.36 16.5 T 19 -135.1157946 -0.390106E-07 0.373E-04 0.36 31.0 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.029 sec * total energy : -133.4195679 Eh change -0.6615863E-02 Eh gradient norm : 0.0401182 Eh/α predicted -0.1103332E-01 ( 66.77%) displ. norm : 0.2475622 α lambda -0.4605849E-02 maximum displ.: 0.0642758 α in ANC's #14, #15, #104, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -135.0775314 -0.135078E+03 0.207E-01 0.38 0.0 T 2 -134.9773064 0.100225E+00 0.102E+00 0.24 1.0 T 3 -135.0717341 -0.944277E-01 0.302E-01 0.33 1.0 T 4 -135.0783815 -0.664740E-02 0.111E-01 0.38 1.0 T 5 -135.0785681 -0.186601E-03 0.768E-02 0.36 1.0 T 6 -135.0786131 -0.450457E-04 0.397E-02 0.37 1.0 T 7 -135.0787137 -0.100539E-03 0.158E-02 0.36 1.0 T 8 -135.0787204 -0.675837E-05 0.111E-02 0.36 1.0 T 9 -135.0787189 0.157059E-05 0.851E-03 0.36 1.4 T 10 -135.0787200 -0.111326E-05 0.775E-03 0.36 1.5 T 11 -135.0787168 0.313914E-05 0.866E-03 0.36 1.3 T 12 -135.0787232 -0.633919E-05 0.325E-03 0.36 3.6 T 13 -135.0787221 0.107998E-05 0.428E-03 0.36 2.7 T 14 -135.0787240 -0.188239E-05 0.114E-03 0.36 10.1 T 15 -135.0787238 0.158537E-06 0.130E-03 0.36 8.9 T 16 -135.0787240 -0.184903E-06 0.402E-04 0.36 28.8 T 17 -135.0787240 -0.736253E-08 0.211E-04 0.36 54.8 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.028 sec * total energy : -133.4215843 Eh change -0.2016437E-02 Eh gradient norm : 0.0145891 Eh/α predicted -0.2444084E-02 ( 21.21%) displ. norm : 0.3094543 α lambda -0.1669775E-02 maximum displ.: 0.1101812 α in ANC's #24, #20, #9, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -135.0825008 -0.135083E+03 0.178E-01 0.37 0.0 T 2 -134.9450429 0.137458E+00 0.118E+00 0.20 1.0 T 3 -135.0827796 -0.137737E+00 0.137E-01 0.36 1.0 T 4 -135.0833525 -0.572857E-03 0.106E-01 0.37 1.0 T 5 -135.0839903 -0.637838E-03 0.609E-02 0.36 1.0 T 6 -135.0840640 -0.737145E-04 0.236E-02 0.37 1.0 T 7 -135.0840760 -0.119718E-04 0.185E-02 0.37 1.0 T 8 -135.0840890 -0.129761E-04 0.553E-03 0.37 2.1 T 9 -135.0840894 -0.490097E-06 0.440E-03 0.37 2.6 T 10 -135.0840900 -0.598121E-06 0.232E-03 0.37 5.0 T 11 -135.0840901 -0.929094E-07 0.150E-03 0.37 7.7 T 12 -135.0840901 0.510751E-07 0.149E-03 0.37 7.8 T 13 -135.0840902 -0.105966E-06 0.976E-04 0.37 11.8 T 14 -135.0840902 -0.539724E-07 0.545E-04 0.37 21.2 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.029 sec * total energy : -133.4226805 Eh change -0.1096202E-02 Eh gradient norm : 0.0194545 Eh/α predicted -0.9148409E-03 ( -16.54%) displ. norm : 0.3566218 α lambda -0.1150744E-02 maximum displ.: 0.1365131 α in ANC's #8, #10, #24, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -135.0907541 -0.135091E+03 0.131E-01 0.37 0.0 T 2 -135.0847571 0.599702E-02 0.259E-01 0.35 1.0 T 3 -135.0666041 0.181530E-01 0.480E-01 0.36 1.0 T 4 -135.0891790 -0.225749E-01 0.154E-01 0.37 1.0 T 5 -135.0900236 -0.844592E-03 0.113E-01 0.36 1.0 T 6 -135.0908315 -0.807934E-03 0.608E-02 0.37 1.0 T 7 -135.0911729 -0.341415E-03 0.217E-02 0.37 1.0 T 8 -135.0911620 0.108928E-04 0.135E-02 0.37 1.0 T 9 -135.0911776 -0.155652E-04 0.543E-03 0.37 2.1 T 10 -135.0911789 -0.129139E-05 0.386E-03 0.37 3.0 T 11 -135.0911784 0.516881E-06 0.409E-03 0.37 2.8 T 12 -135.0911794 -0.979679E-06 0.252E-03 0.37 4.6 T 13 -135.0911787 0.670328E-06 0.345E-03 0.37 3.3 T 14 -135.0911790 -0.273233E-06 0.316E-03 0.37 3.7 T 15 -135.0911798 -0.864232E-06 0.124E-03 0.37 9.3 T 16 -135.0911799 -0.963603E-07 0.750E-04 0.37 15.4 T 17 -135.0911800 -0.482213E-07 0.302E-04 0.37 38.3 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.029 sec * total energy : -133.4235262 Eh change -0.8457350E-03 Eh gradient norm : 0.0084894 Eh/α predicted -0.6485598E-03 ( -23.31%) displ. norm : 0.5104134 α lambda -0.1136291E-02 maximum displ.: 0.2187972 α in ANC's #8, #14, #9, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -135.0879244 -0.135088E+03 0.199E-01 0.38 0.0 T 2 -134.9741205 0.113804E+00 0.106E+00 0.24 1.0 T 3 -135.0867613 -0.112641E+00 0.179E-01 0.35 1.0 T 4 -135.0869596 -0.198360E-03 0.174E-01 0.39 1.0 T 5 -135.0889557 -0.199606E-02 0.948E-02 0.37 1.0 T 6 -135.0889707 -0.149882E-04 0.508E-02 0.37 1.0 T 7 -135.0891247 -0.154058E-03 0.313E-02 0.37 1.0 T 8 -135.0891936 -0.688175E-04 0.634E-03 0.37 1.8 T 9 -135.0891922 0.133300E-05 0.583E-03 0.37 2.0 T 10 -135.0891943 -0.205842E-05 0.354E-03 0.37 3.3 T 11 -135.0891944 -0.113811E-06 0.216E-03 0.37 5.3 T 12 -135.0891943 0.109001E-06 0.209E-03 0.37 5.5 T 13 -135.0891942 0.494508E-07 0.203E-03 0.37 5.7 T 14 -135.0891946 -0.355097E-06 0.882E-04 0.37 13.1 T 15 -135.0891946 -0.324837E-07 0.546E-04 0.37 21.2 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.029 sec * total energy : -133.4242686 Eh change -0.7423440E-03 Eh gradient norm : 0.0206413 Eh/α predicted -0.7161603E-03 ( -3.53%) displ. norm : 0.4257001 α lambda -0.1054706E-02 maximum displ.: 0.2271426 α in ANC's #8, #7, #10, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -135.0852862 -0.135085E+03 0.237E-01 0.38 0.0 T 2 -135.0576336 0.276526E-01 0.580E-01 0.27 1.0 T 3 -135.0811064 -0.234728E-01 0.313E-01 0.40 1.0 T 4 -135.0854584 -0.435197E-02 0.219E-01 0.36 1.0 T 5 -135.0844546 0.100377E-02 0.231E-01 0.36 1.0 T 6 -135.0886886 -0.423403E-02 0.126E-01 0.38 1.0 T 7 -135.0899769 -0.128827E-02 0.545E-02 0.37 1.0 T 8 -135.0900226 -0.456624E-04 0.340E-02 0.37 1.0 T 9 -135.0899934 0.292067E-04 0.395E-02 0.37 1.0 T 10 -135.0901098 -0.116393E-03 0.199E-02 0.37 1.0 T 11 -135.0901479 -0.381731E-04 0.632E-03 0.37 1.8 T 12 -135.0901470 0.972769E-06 0.679E-03 0.37 1.7 T 13 -135.0901516 -0.465432E-05 0.167E-03 0.37 6.9 T 14 -135.0901497 0.188299E-05 0.439E-03 0.37 2.6 T 15 -135.0901517 -0.201257E-05 0.834E-04 0.37 13.9 T 16 -135.0901510 0.699121E-06 0.262E-03 0.37 4.4 T 17 -135.0901518 -0.720028E-06 0.465E-04 0.37 24.8 T 18 -135.0901518 -0.182067E-07 0.203E-04 0.37 57.0 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.029 sec * total energy : -133.4248941 Eh change -0.6255467E-03 Eh gradient norm : 0.0081204 Eh/α predicted -0.6229284E-03 ( -0.42%) displ. norm : 0.4202485 α lambda -0.7670246E-03 maximum displ.: 0.2036015 α in ANC's #8, #14, #7, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -135.0867442 -0.135087E+03 0.162E-01 0.39 0.0 T 2 -135.0149003 0.718440E-01 0.840E-01 0.29 1.0 T 3 -135.0867869 -0.718867E-01 0.119E-01 0.35 1.0 T 4 -135.0801311 0.665580E-02 0.275E-01 0.41 1.0 T 5 -135.0874104 -0.727927E-02 0.806E-02 0.38 1.0 T 6 -135.0870455 0.364861E-03 0.697E-02 0.37 1.0 T 7 -135.0874689 -0.423386E-03 0.273E-02 0.37 1.0 T 8 -135.0875263 -0.574218E-04 0.840E-03 0.37 1.4 T 9 -135.0875167 0.965185E-05 0.107E-02 0.37 1.1 T 10 -135.0875271 -0.104259E-04 0.394E-03 0.37 2.9 T 11 -135.0875280 -0.840991E-06 0.241E-03 0.37 4.8 T 12 -135.0875279 0.100040E-06 0.237E-03 0.37 4.9 T 13 -135.0875281 -0.263009E-06 0.150E-03 0.37 7.7 T 14 -135.0875283 -0.134984E-06 0.995E-04 0.37 11.6 T 15 -135.0875283 -0.905209E-07 0.394E-04 0.37 29.3 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.029 sec * total energy : -133.4254227 Eh change -0.5285623E-03 Eh gradient norm : 0.0171829 Eh/α predicted -0.4512455E-03 ( -14.63%) displ. norm : 0.3748839 α lambda -0.7731878E-03 maximum displ.: 0.1551002 α in ANC's #8, #6, #17, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -135.0884181 -0.135088E+03 0.159E-01 0.39 0.0 T 2 -135.0711525 0.172656E-01 0.411E-01 0.33 1.0 T 3 -135.0658219 0.533067E-02 0.467E-01 0.37 1.0 T 4 -135.0856688 -0.198469E-01 0.193E-01 0.40 1.0 T 5 -135.0866786 -0.100987E-02 0.149E-01 0.37 1.0 T 6 -135.0890390 -0.236040E-02 0.451E-02 0.38 1.0 T 7 -135.0891816 -0.142595E-03 0.140E-02 0.38 1.0 T 8 -135.0891561 0.255674E-04 0.179E-02 0.38 1.0 T 9 -135.0891834 -0.273418E-04 0.711E-03 0.38 1.6 T 10 -135.0891837 -0.293710E-06 0.652E-03 0.38 1.8 T 11 -135.0891807 0.303128E-05 0.782E-03 0.38 1.5 T 12 -135.0891872 -0.656578E-05 0.205E-03 0.38 5.6 T 13 -135.0891814 0.583351E-05 0.744E-03 0.38 1.6 T 14 -135.0891860 -0.455092E-05 0.387E-03 0.38 3.0 T 15 -135.0891875 -0.152818E-05 0.412E-04 0.38 28.0 T 16 -135.0891875 0.705893E-08 0.419E-04 0.38 27.6 T 17 -135.0891875 -0.653904E-08 0.331E-04 0.38 34.8 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.029 sec * total energy : -133.4259847 Eh change -0.5620474E-03 Eh gradient norm : 0.0191163 Eh/α predicted -0.4409255E-03 ( -21.55%) displ. norm : 0.4189296 α lambda -0.9689586E-03 maximum displ.: 0.1923057 α in ANC's #6, #12, #8, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -135.0896081 -0.135090E+03 0.225E-01 0.39 0.0 T 2 -135.0527039 0.369043E-01 0.613E-01 0.30 1.0 T 3 -135.0885716 -0.358678E-01 0.213E-01 0.40 1.0 T 4 -135.0875240 0.104761E-02 0.234E-01 0.37 1.0 T 5 -135.0924079 -0.488382E-02 0.888E-02 0.38 1.0 T 6 -135.0928058 -0.397984E-03 0.434E-02 0.38 1.0 T 7 -135.0929415 -0.135609E-03 0.227E-02 0.38 1.0 T 8 -135.0929536 -0.121937E-04 0.167E-02 0.38 1.0 T 9 -135.0929733 -0.196180E-04 0.660E-03 0.38 1.7 T 10 -135.0929748 -0.158116E-05 0.387E-03 0.38 3.0 T 11 -135.0929736 0.123044E-05 0.496E-03 0.38 2.3 T 12 -135.0929743 -0.677218E-06 0.439E-03 0.38 2.6 T 13 -135.0929753 -0.105695E-05 0.290E-03 0.38 4.0 T 14 -135.0929758 -0.456874E-06 0.189E-03 0.38 6.1 T 15 -135.0929760 -0.239330E-06 0.873E-04 0.38 13.2 T 16 -135.0929760 0.527117E-07 0.109E-03 0.38 10.6 T 17 -135.0929761 -0.120609E-06 0.257E-04 0.38 44.8 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.029 sec * total energy : -133.4266159 Eh change -0.6311336E-03 Eh gradient norm : 0.0153951 Eh/α predicted -0.5695066E-03 ( -9.76%) displ. norm : 0.4977059 α lambda -0.9767098E-03 maximum displ.: 0.2216350 α in ANC's #6, #12, #17, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -135.0843906 -0.135084E+03 0.240E-01 0.39 0.0 T 2 -135.0415842 0.428064E-01 0.635E-01 0.30 1.0 T 3 -135.0868311 -0.452469E-01 0.121E-01 0.40 1.0 T 4 -135.0869865 -0.155392E-03 0.114E-01 0.36 1.0 T 5 -135.0873400 -0.353461E-03 0.654E-02 0.39 1.0 T 6 -135.0871052 0.234843E-03 0.782E-02 0.38 1.0 T 7 -135.0876259 -0.520744E-03 0.294E-02 0.38 1.0 T 8 -135.0876633 -0.374165E-04 0.153E-02 0.38 1.0 T 9 -135.0876417 0.216186E-04 0.195E-02 0.38 1.0 T 10 -135.0876782 -0.364797E-04 0.634E-03 0.38 1.8 T 11 -135.0876808 -0.261683E-05 0.295E-03 0.38 3.9 T 12 -135.0876800 0.756064E-06 0.395E-03 0.38 2.9 T 13 -135.0876798 0.217699E-06 0.399E-03 0.38 2.9 T 14 -135.0876811 -0.129459E-05 0.172E-03 0.38 6.7 T 15 -135.0876802 0.929369E-06 0.317E-03 0.38 3.6 T 16 -135.0876811 -0.881440E-06 0.160E-03 0.38 7.2 T 17 -135.0876813 -0.263562E-06 0.466E-04 0.38 24.8 T 18 -135.0876813 0.903245E-08 0.484E-04 0.38 23.8 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.029 sec * total energy : -133.4272852 Eh change -0.6693232E-03 Eh gradient norm : 0.0156006 Eh/α predicted -0.6093260E-03 ( -8.96%) displ. norm : 0.4873103 α lambda -0.1264817E-02 maximum displ.: 0.2279890 α in ANC's #12, #9, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -135.0848074 -0.135085E+03 0.261E-01 0.37 0.0 T 2 -135.0199368 0.648706E-01 0.787E-01 0.30 1.0 T 3 -135.0826723 -0.627355E-01 0.280E-01 0.41 1.0 T 4 -135.0881793 -0.550700E-02 0.152E-01 0.37 1.0 T 5 -135.0882840 -0.104625E-03 0.163E-01 0.37 1.0 T 6 -135.0883586 -0.746372E-04 0.136E-01 0.39 1.0 T 7 -135.0903397 -0.198111E-02 0.207E-02 0.38 1.0 T 8 -135.0903374 0.233031E-05 0.152E-02 0.38 1.0 T 9 -135.0903410 -0.358581E-05 0.119E-02 0.38 1.0 T 10 -135.0903452 -0.425486E-05 0.886E-03 0.38 1.3 T 11 -135.0903525 -0.727824E-05 0.264E-03 0.38 4.4 T 12 -135.0903494 0.309169E-05 0.587E-03 0.38 2.0 T 13 -135.0903522 -0.279599E-05 0.292E-03 0.38 4.0 T 14 -135.0903517 0.541958E-06 0.349E-03 0.38 3.3 T 15 -135.0903530 -0.137847E-05 0.626E-04 0.38 18.4 T 16 -135.0903531 -0.255571E-07 0.336E-04 0.38 34.3 T 17 -135.0903531 0.480333E-08 0.393E-04 0.38 29.4 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.029 sec * total energy : -133.4281974 Eh change -0.9121623E-03 Eh gradient norm : 0.0197646 Eh/α predicted -0.7825899E-03 ( -14.20%) displ. norm : 0.6709286 α lambda -0.2052230E-02 maximum displ.: 0.3107476 α in ANC's #12, #11, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -135.0721798 -0.135072E+03 0.451E-01 0.35 0.0 T 2 -134.9927568 0.794231E-01 0.935E-01 0.31 1.0 T 3 -134.9721895 0.205673E-01 0.103E+00 0.17 1.0 T 4 -135.0812687 -0.109079E+00 0.181E-01 0.38 1.0 T 5 -135.0695393 0.117294E-01 0.341E-01 0.31 1.0 T 6 -135.0813463 -0.118070E-01 0.112E-01 0.38 1.0 T 7 -135.0816084 -0.262095E-03 0.968E-02 0.34 1.0 T 8 -135.0823451 -0.736703E-03 0.436E-02 0.36 1.0 T 9 -135.0824861 -0.141011E-03 0.193E-02 0.36 1.0 T 10 -135.0824964 -0.102611E-04 0.105E-02 0.36 1.1 T 11 -135.0825033 -0.686909E-05 0.454E-03 0.36 2.5 T 12 -135.0825036 -0.321904E-06 0.406E-03 0.36 2.8 T 13 -135.0825045 -0.872841E-06 0.184E-03 0.36 6.3 T 14 -135.0825037 0.796754E-06 0.297E-03 0.36 3.9 T 15 -135.0825044 -0.710853E-06 0.152E-03 0.36 7.6 T 16 -135.0825045 -0.161020E-06 0.104E-03 0.36 11.1 T 17 -135.0825046 -0.453898E-07 0.505E-04 0.36 22.9 T 18 -135.0825046 -0.894113E-08 0.304E-04 0.36 38.0 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.029 sec * total energy : -133.4294408 Eh change -0.1243454E-02 Eh gradient norm : 0.0234475 Eh/α predicted -0.1488016E-02 ( 19.67%) displ. norm : 0.5395902 α lambda -0.2002668E-02 maximum displ.: 0.2403006 α in ANC's #12, #11, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -135.0767823 -0.135077E+03 0.310E-01 0.32 0.0 T 2 -135.0197333 0.570490E-01 0.765E-01 0.31 1.0 T 3 -135.0258475 -0.611421E-02 0.706E-01 0.26 1.0 T 4 -135.0797263 -0.538788E-01 0.175E-01 0.34 1.0 T 5 -135.0803619 -0.635565E-03 0.133E-01 0.35 1.0 T 6 -135.0808691 -0.507209E-03 0.805E-02 0.34 1.0 T 7 -135.0813363 -0.467249E-03 0.412E-02 0.35 1.0 T 8 -135.0814368 -0.100429E-03 0.234E-02 0.34 1.0 T 9 -135.0814768 -0.400363E-04 0.914E-03 0.35 1.3 T 10 -135.0814811 -0.429402E-05 0.677E-03 0.34 1.7 T 11 -135.0814828 -0.171929E-05 0.383E-03 0.34 3.0 T 12 -135.0814837 -0.872551E-06 0.222E-03 0.34 5.2 T 13 -135.0814840 -0.269417E-06 0.149E-03 0.34 7.8 T 14 -135.0814838 0.150042E-06 0.163E-03 0.34 7.1 T 15 -135.0814840 -0.175173E-06 0.107E-03 0.34 10.8 T 16 -135.0814840 -0.101048E-07 0.898E-04 0.34 12.9 T 17 -135.0814841 -0.653159E-07 0.260E-04 0.34 44.4 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.029 sec * total energy : -133.4312533 Eh change -0.1812535E-02 Eh gradient norm : 0.0250625 Eh/α predicted -0.1292880E-02 ( -28.67%) displ. norm : 0.7579762 α lambda -0.4273142E-02 maximum displ.: 0.3228081 α in ANC's #12, #11, #16, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -135.0704045 -0.135070E+03 0.582E-01 0.28 0.0 T 2 -134.9736807 0.967238E-01 0.108E+00 0.30 1.0 T 3 -135.0408347 -0.671540E-01 0.621E-01 0.31 1.0 T 4 -135.0603904 -0.195558E-01 0.524E-01 0.28 1.0 T 5 -135.0815949 -0.212045E-01 0.223E-01 0.37 1.0 T 6 -135.0833391 -0.174422E-02 0.963E-02 0.33 1.0 T 7 -135.0837940 -0.454905E-03 0.699E-02 0.34 1.0 T 8 -135.0840311 -0.237137E-03 0.373E-02 0.34 1.0 T 9 -135.0841037 -0.725119E-04 0.177E-02 0.34 1.0 T 10 -135.0841168 -0.131749E-04 0.105E-02 0.34 1.1 T 11 -135.0841179 -0.108699E-05 0.654E-03 0.34 1.8 T 12 -135.0841188 -0.840711E-06 0.445E-03 0.34 2.6 T 13 -135.0841195 -0.740486E-06 0.350E-03 0.34 3.3 T 14 -135.0841202 -0.687621E-06 0.222E-03 0.34 5.2 T 15 -135.0841202 0.165484E-07 0.210E-03 0.34 5.5 T 16 -135.0841203 -0.172880E-06 0.143E-03 0.34 8.1 T 17 -135.0841205 -0.125313E-06 0.684E-04 0.34 16.9 T 18 -135.0841205 -0.234785E-07 0.459E-04 0.34 25.2 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.029 sec * total energy : -133.4341761 Eh change -0.2922769E-02 Eh gradient norm : 0.0530473 Eh/α predicted -0.3364093E-02 ( 15.10%) displ. norm : 0.6636356 α lambda -0.7069687E-02 maximum displ.: 0.1944833 α in ANC's #26, #30, #11, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -135.0870833 -0.135087E+03 0.662E-01 0.26 0.0 T 2 -134.9890367 0.980466E-01 0.116E+00 0.29 1.0 T 3 -135.0662032 -0.771665E-01 0.590E-01 0.33 1.0 T 4 -135.0528263 0.133769E-01 0.703E-01 0.27 1.0 T 5 -135.1001889 -0.473626E-01 0.215E-01 0.36 1.0 T 6 -135.1014678 -0.127893E-02 0.156E-01 0.32 1.0 T 7 -135.1023721 -0.904301E-03 0.693E-02 0.35 1.0 T 8 -135.1023020 0.701377E-04 0.667E-02 0.33 1.0 T 9 -135.1026703 -0.368321E-03 0.242E-02 0.34 1.0 T 10 -135.1026792 -0.883777E-05 0.151E-02 0.34 1.0 T 11 -135.1026963 -0.171213E-04 0.705E-03 0.34 1.6 T 12 -135.1026951 0.117046E-05 0.654E-03 0.34 1.8 T 13 -135.1026975 -0.236496E-05 0.366E-03 0.34 3.2 T 14 -135.1026971 0.417662E-06 0.366E-03 0.34 3.2 T 15 -135.1026980 -0.977079E-06 0.174E-03 0.34 6.7 T 16 -135.1026976 0.452228E-06 0.220E-03 0.34 5.3 T 17 -135.1026981 -0.553762E-06 0.881E-04 0.34 13.1 T 18 -135.1026981 -0.161364E-08 0.630E-04 0.34 18.3 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.029 sec * total energy : -133.4378162 Eh change -0.3640123E-02 Eh gradient norm : 0.1180546 Eh/α predicted -0.5091623E-02 ( 39.88%) displ. norm : 0.2806887 α lambda -0.1019107E-01 maximum displ.: 0.1120878 α in ANC's #1, #12, #16, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -135.1020405 -0.135102E+03 0.256E-01 0.34 0.0 T 2 -135.0984784 0.356207E-02 0.295E-01 0.30 1.0 T 3 -135.0804536 0.180249E-01 0.465E-01 0.33 1.0 T 4 -135.0897548 -0.930124E-02 0.338E-01 0.35 1.0 T 5 -135.1007693 -0.110144E-01 0.206E-01 0.29 1.0 T 6 -135.1037483 -0.297901E-02 0.660E-02 0.33 1.0 T 7 -135.1038517 -0.103442E-03 0.388E-02 0.33 1.0 T 8 -135.1039853 -0.133547E-03 0.191E-02 0.33 1.0 T 9 -135.1040105 -0.252941E-04 0.768E-03 0.34 1.5 T 10 -135.1040127 -0.219538E-05 0.454E-03 0.34 2.5 T 11 -135.1040130 -0.241588E-06 0.304E-03 0.34 3.8 T 12 -135.1040129 0.114187E-06 0.223E-03 0.34 5.2 T 13 -135.1040130 -0.169810E-06 0.161E-03 0.34 7.2 T 14 -135.1040132 -0.121636E-06 0.104E-03 0.34 11.1 T 15 -135.1040131 0.595176E-07 0.109E-03 0.34 10.6 T 16 -135.1040132 -0.110766E-06 0.457E-04 0.34 25.3 T 17 -135.1040132 -0.447773E-08 0.342E-04 0.34 33.8 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.029 sec * total energy : -133.4443977 Eh change -0.6581415E-02 Eh gradient norm : 0.1007801 Eh/α predicted -0.5496994E-02 ( -16.48%) displ. norm : 0.7811378 α lambda -0.5423941E-01 maximum displ.: 0.2826921 α in ANC's #25, #11, #27, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -135.0258108 -0.135026E+03 0.733E-01 0.39 0.0 T 2 -134.7497932 0.276018E+00 0.155E+00 0.46 1.0 T 3 -135.0606858 -0.310893E+00 0.521E-01 0.40 1.0 T 4 -135.0613595 -0.673738E-03 0.368E-01 0.33 1.0 T 5 -135.0533262 0.803337E-02 0.424E-01 0.42 1.0 T 6 -135.0673720 -0.140458E-01 0.222E-01 0.33 1.0 T 7 -135.0674725 -0.100522E-03 0.192E-01 0.37 1.0 T 8 -135.0699242 -0.245171E-02 0.502E-02 0.36 1.0 T 9 -135.0699869 -0.627227E-04 0.303E-02 0.35 1.0 T 10 -135.0699799 0.705434E-05 0.262E-02 0.36 1.0 T 11 -135.0700312 -0.513409E-04 0.149E-02 0.36 1.0 T 12 -135.0700392 -0.799848E-05 0.102E-02 0.36 1.1 T 13 -135.0700405 -0.135494E-05 0.793E-03 0.36 1.5 T 14 -135.0700430 -0.247842E-05 0.579E-03 0.36 2.0 T 15 -135.0700434 -0.353462E-06 0.358E-03 0.36 3.2 T 16 -135.0700437 -0.294147E-06 0.205E-03 0.36 5.6 T 17 -135.0700436 0.770689E-07 0.191E-03 0.36 6.0 T 18 -135.0700438 -0.218613E-06 0.882E-04 0.36 13.1 T 19 -135.0700438 -0.198862E-07 0.581E-04 0.36 19.9 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.029 sec * total energy : -133.4435399 Eh change 0.8578038E-03 Eh gradient norm : 0.1376697 Eh/α predicted -0.4366747E-01 (*******%) displ. norm : 0.4221773 α lambda -0.3481669E-01 maximum displ.: 0.1586008 α in ANC's #17, #27, #25, ... * RMSD in coord.: 0.5561858 α energy gain -0.4294180E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8128869761858681E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010077 0.010351 0.010410 0.010508 0.010695 0.012121 0.012223 0.012392 0.012550 0.012947 0.013246 Highest eigenvalues 2.092030 2.134100 2.156335 2.248924 2.295394 2.296683 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -135.0756217 -0.135076E+03 0.349E-01 0.29 0.0 T 2 -135.0018932 0.737285E-01 0.820E-01 0.36 1.0 T 3 -135.0789868 -0.770936E-01 0.301E-01 0.36 1.0 T 4 -135.0792515 -0.264698E-03 0.229E-01 0.33 1.0 T 5 -135.0795169 -0.265427E-03 0.242E-01 0.40 1.0 T 6 -135.0834837 -0.396686E-02 0.758E-02 0.36 1.0 T 7 -135.0837274 -0.243625E-03 0.491E-02 0.35 1.0 T 8 -135.0836192 0.108208E-03 0.396E-02 0.35 1.0 T 9 -135.0837775 -0.158364E-03 0.133E-02 0.35 1.0 T 10 -135.0837787 -0.120429E-05 0.981E-03 0.35 1.2 T 11 -135.0837765 0.221599E-05 0.107E-02 0.35 1.1 T 12 -135.0837818 -0.528480E-05 0.445E-03 0.35 2.6 T 13 -135.0837816 0.227424E-06 0.406E-03 0.35 2.8 T 14 -135.0837825 -0.904125E-06 0.266E-03 0.35 4.3 T 15 -135.0837828 -0.321101E-06 0.137E-03 0.35 8.5 T 16 -135.0837826 0.178841E-06 0.155E-03 0.35 7.4 T 17 -135.0837828 -0.206691E-06 0.567E-04 0.35 20.4 T 18 -135.0837828 -0.167322E-07 0.433E-04 0.35 26.7 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.029 sec * total energy : -133.4616527 Eh change -0.1811283E-01 Eh gradient norm : 0.0572693 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2650539 α lambda -0.6024493E-02 maximum displ.: 0.0817761 α in ANC's #13, #51, #14, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -135.0901173 -0.135090E+03 0.169E-01 0.37 0.0 T 2 -135.0543850 0.357323E-01 0.582E-01 0.27 1.0 T 3 -135.0909831 -0.365981E-01 0.120E-01 0.36 1.0 T 4 -135.0913676 -0.384524E-03 0.974E-02 0.38 1.0 T 5 -135.0910866 0.281048E-03 0.889E-02 0.35 1.0 T 6 -135.0915230 -0.436394E-03 0.431E-02 0.37 1.0 T 7 -135.0916446 -0.121676E-03 0.261E-02 0.37 1.0 T 8 -135.0916983 -0.536507E-04 0.999E-03 0.37 1.2 T 9 -135.0917057 -0.735853E-05 0.535E-03 0.37 2.2 T 10 -135.0917076 -0.190877E-05 0.289E-03 0.37 4.0 T 11 -135.0917078 -0.216651E-06 0.242E-03 0.37 4.8 T 12 -135.0917078 -0.478956E-07 0.178E-03 0.37 6.5 T 13 -135.0917079 -0.661558E-07 0.133E-03 0.37 8.7 T 14 -135.0917079 -0.547040E-07 0.690E-04 0.37 16.7 T 15 -135.0917080 -0.192227E-07 0.379E-04 0.37 30.5 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.029 sec * total energy : -133.4659582 Eh change -0.4305482E-02 Eh gradient norm : 0.0276624 Eh/α predicted -0.3225074E-02 ( -25.09%) displ. norm : 0.3275426 α lambda -0.3554370E-02 maximum displ.: 0.1293853 α in ANC's #13, #6, #51, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -135.0923894 -0.135092E+03 0.185E-01 0.38 0.0 T 2 -135.0474891 0.449003E-01 0.639E-01 0.28 1.0 T 3 -135.0944685 -0.469794E-01 0.111E-01 0.38 1.0 T 4 -135.0943879 0.805960E-04 0.974E-02 0.39 1.0 T 5 -135.0939569 0.431045E-03 0.934E-02 0.36 1.0 T 6 -135.0945275 -0.570623E-03 0.407E-02 0.39 1.0 T 7 -135.0946491 -0.121612E-03 0.114E-02 0.38 1.0 T 8 -135.0946335 0.155978E-04 0.132E-02 0.38 1.0 T 9 -135.0946518 -0.182597E-04 0.516E-03 0.38 2.2 T 10 -135.0946534 -0.166000E-05 0.278E-03 0.38 4.2 T 11 -135.0946536 -0.205442E-06 0.191E-03 0.38 6.1 T 12 -135.0946537 -0.951741E-08 0.141E-03 0.38 8.2 T 13 -135.0946537 -0.379053E-07 0.106E-03 0.38 10.9 T 14 -135.0946537 -0.197674E-07 0.651E-04 0.38 17.7 T 15 -135.0946537 -0.212813E-07 0.385E-04 0.38 30.0 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.029 sec * total energy : -133.4679512 Eh change -0.1992997E-02 Eh gradient norm : 0.0174770 Eh/α predicted -0.1970730E-02 ( -1.12%) displ. norm : 0.2141124 α lambda -0.8448354E-03 maximum displ.: 0.1013788 α in ANC's #13, #6, #11, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -135.0950489 -0.135095E+03 0.588E-02 0.38 0.0 T 2 -135.0914013 0.364763E-02 0.185E-01 0.38 1.0 T 3 -135.0945418 -0.314048E-02 0.842E-02 0.39 1.0 T 4 -135.0947301 -0.188294E-03 0.687E-02 0.37 1.0 T 5 -135.0951167 -0.386573E-03 0.402E-02 0.39 1.0 T 6 -135.0951260 -0.930143E-05 0.156E-02 0.39 1.0 T 7 -135.0951499 -0.239813E-04 0.606E-03 0.38 1.9 T 8 -135.0951530 -0.309934E-05 0.203E-03 0.39 5.7 T 9 -135.0951533 -0.280104E-06 0.107E-03 0.39 10.8 T 10 -135.0951533 0.457147E-07 0.107E-03 0.39 10.8 T 11 -135.0951533 -0.319522E-07 0.778E-04 0.39 14.8 T 12 -135.0951533 -0.455360E-07 0.366E-04 0.39 31.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -133.4686324 Eh change -0.6812586E-03 Eh gradient norm : 0.0128109 Eh/α predicted -0.4423040E-03 ( -35.08%) displ. norm : 0.4317966 α lambda -0.1186845E-02 maximum displ.: 0.2071939 α in ANC's #13, #6, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -135.0950402 -0.135095E+03 0.101E-01 0.38 0.0 T 2 -135.0911851 0.385515E-02 0.189E-01 0.42 1.0 T 3 -135.0932672 -0.208210E-02 0.150E-01 0.40 1.0 T 4 -135.0929252 0.341922E-03 0.166E-01 0.36 1.0 T 5 -135.0950926 -0.216732E-02 0.730E-02 0.40 1.0 T 6 -135.0952676 -0.175032E-03 0.197E-02 0.39 1.0 T 7 -135.0952916 -0.239858E-04 0.123E-02 0.39 1.0 T 8 -135.0953048 -0.131725E-04 0.301E-03 0.39 3.8 T 9 -135.0953051 -0.392056E-06 0.229E-03 0.39 5.0 T 10 -135.0953048 0.325890E-06 0.240E-03 0.39 4.8 T 11 -135.0953052 -0.378055E-06 0.140E-03 0.39 8.3 T 12 -135.0953053 -0.130016E-06 0.771E-04 0.39 15.0 T 13 -135.0953054 -0.270042E-07 0.565E-04 0.39 20.4 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -133.4694416 Eh change -0.8091840E-03 Eh gradient norm : 0.0067289 Eh/α predicted -0.7040985E-03 ( -12.99%) displ. norm : 0.3931264 α lambda -0.5940540E-03 maximum displ.: 0.1844664 α in ANC's #13, #6, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -135.0941656 -0.135094E+03 0.870E-02 0.39 0.0 T 2 -135.0915958 0.256975E-02 0.158E-01 0.42 1.0 T 3 -135.0933565 -0.176069E-02 0.110E-01 0.40 1.0 T 4 -135.0925072 0.849256E-03 0.147E-01 0.37 1.0 T 5 -135.0937787 -0.127148E-02 0.873E-02 0.41 1.0 T 6 -135.0943332 -0.554512E-03 0.138E-02 0.40 1.0 T 7 -135.0943395 -0.629532E-05 0.105E-02 0.40 1.1 T 8 -135.0943483 -0.876042E-05 0.228E-03 0.40 5.1 T 9 -135.0943485 -0.173995E-06 0.183E-03 0.40 6.3 T 10 -135.0943482 0.302656E-06 0.203E-03 0.40 5.7 T 11 -135.0943485 -0.294809E-06 0.103E-03 0.40 11.2 T 12 -135.0943485 -0.517902E-07 0.724E-04 0.40 15.9 T 13 -135.0943485 -0.248070E-07 0.526E-04 0.40 22.0 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.029 sec * total energy : -133.4699214 Eh change -0.4797944E-03 Eh gradient norm : 0.0092733 Eh/α predicted -0.3429326E-03 ( -28.53%) displ. norm : 0.5201484 α lambda -0.7487475E-03 maximum displ.: 0.2319072 α in ANC's #13, #6, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -135.0932387 -0.135093E+03 0.109E-01 0.40 0.0 T 2 -135.0886898 0.454889E-02 0.231E-01 0.45 1.0 T 3 -135.0922369 -0.354713E-02 0.134E-01 0.39 1.0 T 4 -135.0895781 0.265885E-02 0.192E-01 0.41 1.0 T 5 -135.0932956 -0.371754E-02 0.830E-02 0.40 1.0 T 6 -135.0935107 -0.215015E-03 0.128E-02 0.41 1.0 T 7 -135.0935056 0.500179E-05 0.127E-02 0.41 1.0 T 8 -135.0935205 -0.148736E-04 0.293E-03 0.41 3.9 T 9 -135.0935209 -0.355767E-06 0.242E-03 0.41 4.8 T 10 -135.0935205 0.394230E-06 0.242E-03 0.41 4.8 T 11 -135.0935209 -0.451248E-06 0.991E-04 0.41 11.7 T 12 -135.0935210 -0.288455E-07 0.805E-04 0.41 14.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -133.4705265 Eh change -0.6051291E-03 Eh gradient norm : 0.0098232 Eh/α predicted -0.4756645E-03 ( -21.39%) displ. norm : 0.5238716 α lambda -0.7207901E-03 maximum displ.: 0.2389563 α in ANC's #6, #2, #13, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -135.0937738 -0.135094E+03 0.108E-01 0.40 0.0 T 2 -135.0869782 0.679568E-02 0.291E-01 0.45 1.0 T 3 -135.0923580 -0.537985E-02 0.141E-01 0.39 1.0 T 4 -135.0911381 0.121992E-02 0.168E-01 0.41 1.0 T 5 -135.0940114 -0.287327E-02 0.659E-02 0.41 1.0 T 6 -135.0940610 -0.496003E-04 0.127E-02 0.41 1.0 T 7 -135.0940627 -0.169679E-05 0.941E-03 0.41 1.2 T 8 -135.0940697 -0.702510E-05 0.284E-03 0.41 4.1 T 9 -135.0940701 -0.378001E-06 0.213E-03 0.41 5.4 T 10 -135.0940698 0.219490E-06 0.189E-03 0.41 6.1 T 11 -135.0940701 -0.263762E-06 0.667E-04 0.41 17.3 T 12 -135.0940701 -0.415170E-08 0.584E-04 0.41 19.8 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.029 sec * total energy : -133.4710754 Eh change -0.5488907E-03 Eh gradient norm : 0.0084253 Eh/α predicted -0.4593054E-03 ( -16.32%) displ. norm : 0.4516192 α lambda -0.5090408E-03 maximum displ.: 0.2150771 α in ANC's #6, #2, #13, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -135.0954467 -0.135095E+03 0.922E-02 0.41 0.0 T 2 -135.0843097 0.111370E-01 0.362E-01 0.44 1.0 T 3 -135.0947910 -0.104813E-01 0.100E-01 0.40 1.0 T 4 -135.0941842 0.606803E-03 0.121E-01 0.41 1.0 T 5 -135.0956002 -0.141602E-02 0.600E-02 0.42 1.0 T 6 -135.0956845 -0.842582E-04 0.108E-02 0.42 1.1 T 7 -135.0956869 -0.246159E-05 0.520E-03 0.41 2.2 T 8 -135.0956874 -0.436354E-06 0.394E-03 0.42 2.9 T 9 -135.0956889 -0.149777E-05 0.134E-03 0.42 8.6 T 10 -135.0956888 0.505049E-07 0.127E-03 0.42 9.1 T 11 -135.0956889 -0.125287E-06 0.579E-04 0.42 19.9 T 12 -135.0956890 -0.409995E-08 0.418E-04 0.42 27.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -133.4714664 Eh change -0.3909822E-03 Eh gradient norm : 0.0076384 Eh/α predicted -0.3064351E-03 ( -21.62%) displ. norm : 0.4457104 α lambda -0.4554501E-03 maximum displ.: 0.2159146 α in ANC's #2, #6, #13, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -135.0975497 -0.135098E+03 0.887E-02 0.41 0.0 T 2 -135.0872231 0.103267E-01 0.352E-01 0.44 1.0 T 3 -135.0969482 -0.972514E-02 0.952E-02 0.41 1.0 T 4 -135.0965324 0.415844E-03 0.112E-01 0.42 1.0 T 5 -135.0975510 -0.101867E-02 0.628E-02 0.43 1.0 T 6 -135.0977559 -0.204916E-03 0.136E-02 0.42 1.0 T 7 -135.0977578 -0.182003E-05 0.564E-03 0.42 2.0 T 8 -135.0977591 -0.129210E-05 0.343E-03 0.42 3.4 T 9 -135.0977599 -0.860236E-06 0.126E-03 0.42 9.2 T 10 -135.0977598 0.137688E-06 0.145E-03 0.42 8.0 T 11 -135.0977599 -0.173751E-06 0.711E-04 0.42 16.2 T 12 -135.0977600 -0.119330E-07 0.573E-04 0.42 20.2 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -133.4718330 Eh change -0.3666390E-03 Eh gradient norm : 0.0071699 Eh/α predicted -0.2729653E-03 ( -25.55%) displ. norm : 0.5174106 α lambda -0.5140831E-03 maximum displ.: 0.2587062 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -135.0981258 -0.135098E+03 0.117E-01 0.41 0.0 T 2 -135.0699320 0.281937E-01 0.555E-01 0.44 1.0 T 3 -135.0981689 -0.282369E-01 0.890E-02 0.41 1.0 T 4 -135.0984984 -0.329531E-03 0.800E-02 0.43 1.0 T 5 -135.0984336 0.648458E-04 0.540E-02 0.42 1.0 T 6 -135.0986189 -0.185361E-03 0.323E-02 0.42 1.0 T 7 -135.0987055 -0.865139E-04 0.536E-03 0.42 2.2 T 8 -135.0987049 0.519975E-06 0.480E-03 0.42 2.4 T 9 -135.0987065 -0.151860E-05 0.170E-03 0.42 6.8 T 10 -135.0987061 0.334175E-06 0.217E-03 0.42 5.3 T 11 -135.0987065 -0.417443E-06 0.977E-04 0.42 11.8 T 12 -135.0987065 -0.778090E-08 0.755E-04 0.42 15.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -133.4722437 Eh change -0.4106469E-03 Eh gradient norm : 0.0064684 Eh/α predicted -0.3258595E-03 ( -20.65%) displ. norm : 0.5199990 α lambda -0.4829415E-03 maximum displ.: 0.2648700 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -135.0993300 -0.135099E+03 0.120E-01 0.41 0.0 T 2 -135.0682153 0.311147E-01 0.576E-01 0.44 1.0 T 3 -135.0993655 -0.311501E-01 0.903E-02 0.41 1.0 T 4 -135.0992329 0.132583E-03 0.103E-01 0.44 1.0 T 5 -135.0994907 -0.257830E-03 0.744E-02 0.43 1.0 T 6 -135.0999487 -0.457991E-03 0.256E-02 0.43 1.0 T 7 -135.0999798 -0.311234E-04 0.596E-03 0.42 1.9 T 8 -135.0999807 -0.874240E-06 0.455E-03 0.42 2.5 T 9 -135.0999818 -0.106556E-05 0.231E-03 0.42 5.0 T 10 -135.0999814 0.385719E-06 0.263E-03 0.42 4.4 T 11 -135.0999819 -0.537457E-06 0.135E-03 0.42 8.6 T 12 -135.0999819 -0.164681E-07 0.115E-03 0.42 10.0 T 13 -135.0999819 -0.950220E-08 0.677E-04 0.42 17.1 T 14 -135.0999819 0.757041E-09 0.605E-04 0.42 19.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.029 sec * total energy : -133.4726018 Eh change -0.3581430E-03 Eh gradient norm : 0.0064395 Eh/α predicted -0.3067648E-03 ( -14.35%) displ. norm : 0.4878025 α lambda -0.3434260E-03 maximum displ.: 0.2525179 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -135.0963886 -0.135096E+03 0.120E-01 0.41 0.0 T 2 -135.0614858 0.349028E-01 0.600E-01 0.44 1.0 T 3 -135.0965861 -0.351003E-01 0.865E-02 0.41 1.0 T 4 -135.0962034 0.382702E-03 0.114E-01 0.43 1.0 T 5 -135.0967802 -0.576733E-03 0.629E-02 0.43 1.0 T 6 -135.0970907 -0.310507E-03 0.197E-02 0.43 1.0 T 7 -135.0971057 -0.149929E-04 0.614E-03 0.42 1.9 T 8 -135.0971072 -0.150597E-05 0.401E-03 0.42 2.9 T 9 -135.0971081 -0.930173E-06 0.236E-03 0.42 4.9 T 10 -135.0971078 0.322814E-06 0.253E-03 0.42 4.6 T 11 -135.0971083 -0.501229E-06 0.125E-03 0.42 9.2 T 12 -135.0971083 -0.162404E-08 0.114E-03 0.42 10.1 T 13 -135.0971083 -0.213230E-07 0.721E-04 0.42 16.0 T 14 -135.0971083 -0.213839E-07 0.487E-04 0.42 23.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.029 sec * total energy : -133.4728432 Eh change -0.2413235E-03 Eh gradient norm : 0.0082239 Eh/α predicted -0.2125734E-03 ( -11.91%) displ. norm : 0.4227299 α lambda -0.4211499E-03 maximum displ.: 0.1906608 α in ANC's #2, #6, #11, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -135.1028034 -0.135103E+03 0.127E-01 0.41 0.0 T 2 -135.0640434 0.387600E-01 0.614E-01 0.44 1.0 T 3 -135.1026307 -0.385873E-01 0.120E-01 0.40 1.0 T 4 -135.1028594 -0.228745E-03 0.106E-01 0.42 1.0 T 5 -135.1035515 -0.692034E-03 0.512E-02 0.42 1.0 T 6 -135.1036750 -0.123492E-03 0.215E-02 0.42 1.0 T 7 -135.1036872 -0.122823E-04 0.765E-03 0.42 1.5 T 8 -135.1036898 -0.250626E-05 0.469E-03 0.42 2.5 T 9 -135.1036903 -0.542825E-06 0.301E-03 0.42 3.8 T 10 -135.1036900 0.320217E-06 0.309E-03 0.42 3.7 T 11 -135.1036904 -0.465593E-06 0.194E-03 0.42 5.9 T 12 -135.1036906 -0.142909E-06 0.135E-03 0.42 8.5 T 13 -135.1036906 -0.170544E-08 0.105E-03 0.42 11.0 T 14 -135.1036906 -0.486851E-07 0.728E-04 0.42 15.9 T 15 -135.1036907 -0.348450E-07 0.377E-04 0.42 30.7 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.029 sec * total energy : -133.4730114 Eh change -0.1682852E-03 Eh gradient norm : 0.0102569 Eh/α predicted -0.2482083E-03 ( 47.49%) displ. norm : 0.3966815 α lambda -0.3976132E-03 maximum displ.: 0.1979930 α in ANC's #2, #6, #25, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -135.0979407 -0.135098E+03 0.869E-02 0.41 0.0 T 2 -135.0812724 0.166683E-01 0.415E-01 0.45 1.0 T 3 -135.0977963 -0.165240E-01 0.701E-02 0.41 1.0 T 4 -135.0973496 0.446684E-03 0.952E-02 0.43 1.0 T 5 -135.0980599 -0.710291E-03 0.445E-02 0.43 1.0 T 6 -135.0982102 -0.150270E-03 0.115E-02 0.42 1.0 T 7 -135.0982135 -0.327252E-05 0.607E-03 0.42 1.9 T 8 -135.0982165 -0.303311E-05 0.247E-03 0.42 4.7 T 9 -135.0982164 0.636298E-07 0.218E-03 0.42 5.3 T 10 -135.0982167 -0.225125E-06 0.142E-03 0.42 8.1 T 11 -135.0982167 -0.563726E-07 0.109E-03 0.42 10.6 T 12 -135.0982168 -0.737408E-07 0.719E-04 0.42 16.1 T 13 -135.0982168 -0.213963E-07 0.443E-04 0.42 26.0 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.029 sec * total energy : -133.4732652 Eh change -0.2538037E-03 Eh gradient norm : 0.0083312 Eh/α predicted -0.2300906E-03 ( -9.34%) displ. norm : 0.2115629 α lambda -0.3871302E-03 maximum displ.: 0.0727703 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -135.0972305 -0.135097E+03 0.572E-02 0.42 0.0 T 2 -135.0964546 0.775921E-03 0.933E-02 0.43 1.0 T 3 -135.0969594 -0.504823E-03 0.706E-02 0.41 1.0 T 4 -135.0971080 -0.148613E-03 0.510E-02 0.42 1.0 T 5 -135.0963867 0.721299E-03 0.962E-02 0.40 1.0 T 6 -135.0972923 -0.905632E-03 0.797E-03 0.42 1.4 T 7 -135.0972925 -0.131447E-06 0.616E-03 0.42 1.9 T 8 -135.0972943 -0.185698E-05 0.191E-03 0.42 6.1 T 9 -135.0972944 -0.387207E-07 0.151E-03 0.42 7.6 T 10 -135.0972944 -0.746505E-07 0.970E-04 0.42 11.9 T 11 -135.0972944 0.608975E-07 0.107E-03 0.42 10.8 T 12 -135.0972944 -0.809620E-07 0.612E-04 0.42 18.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -133.4734745 Eh change -0.2092957E-03 Eh gradient norm : 0.0086082 Eh/α predicted -0.2022293E-03 ( -3.38%) displ. norm : 0.3077046 α lambda -0.3136365E-03 maximum displ.: 0.1260202 α in ANC's #1, #2, #13, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -135.0982585 -0.135098E+03 0.609E-02 0.41 0.0 T 2 -135.0967531 0.150541E-02 0.134E-01 0.43 1.0 T 3 -135.0977420 -0.988921E-03 0.789E-02 0.40 1.0 T 4 -135.0974287 0.313358E-03 0.888E-02 0.42 1.0 T 5 -135.0982198 -0.791064E-03 0.445E-02 0.42 1.0 T 6 -135.0982962 -0.764182E-04 0.650E-03 0.41 1.8 T 7 -135.0982939 0.224206E-05 0.637E-03 0.41 1.8 T 8 -135.0982984 -0.444015E-05 0.183E-03 0.41 6.3 T 9 -135.0982984 -0.108492E-07 0.131E-03 0.41 8.8 T 10 -135.0982984 -0.271071E-07 0.110E-03 0.41 10.5 T 11 -135.0982984 -0.161731E-08 0.932E-04 0.41 12.4 T 12 -135.0982985 -0.391369E-07 0.479E-04 0.41 24.1 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -133.4737112 Eh change -0.2367056E-03 Eh gradient norm : 0.0075580 Eh/α predicted -0.1716717E-03 ( -27.47%) displ. norm : 0.3824595 α lambda -0.3813576E-03 maximum displ.: 0.1710120 α in ANC's #1, #13, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -135.1006254 -0.135101E+03 0.789E-02 0.41 0.0 T 2 -135.0983568 0.226865E-02 0.146E-01 0.39 1.0 T 3 -135.0996785 -0.132177E-02 0.107E-01 0.43 1.0 T 4 -135.0989084 0.770122E-03 0.141E-01 0.39 1.0 T 5 -135.1006739 -0.176543E-02 0.502E-02 0.42 1.0 T 6 -135.1007088 -0.349465E-04 0.157E-02 0.41 1.0 T 7 -135.1007236 -0.148194E-04 0.914E-03 0.41 1.3 T 8 -135.1007324 -0.875829E-05 0.258E-03 0.41 4.5 T 9 -135.1007325 -0.783355E-07 0.177E-03 0.41 6.5 T 10 -135.1007325 -0.288751E-07 0.164E-03 0.41 7.0 T 11 -135.1007325 -0.145516E-07 0.114E-03 0.41 10.1 T 12 -135.1007326 -0.525893E-07 0.674E-04 0.41 17.1 T 13 -135.1007325 0.361317E-08 0.595E-04 0.41 19.4 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -133.4739993 Eh change -0.2880464E-03 Eh gradient norm : 0.0077594 Eh/α predicted -0.2185721E-03 ( -24.12%) displ. norm : 0.5569293 α lambda -0.4170898E-03 maximum displ.: 0.2547576 α in ANC's #1, #13, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -135.0982093 -0.135098E+03 0.105E-01 0.41 0.0 T 2 -135.0947632 0.344612E-02 0.192E-01 0.39 1.0 T 3 -135.0972870 -0.252379E-02 0.116E-01 0.43 1.0 T 4 -135.0955814 0.170561E-02 0.181E-01 0.38 1.0 T 5 -135.0981477 -0.256632E-02 0.695E-02 0.42 1.0 T 6 -135.0983663 -0.218586E-03 0.245E-02 0.40 1.0 T 7 -135.0984035 -0.372012E-04 0.126E-02 0.41 1.0 T 8 -135.0984214 -0.178759E-04 0.323E-03 0.41 3.6 T 9 -135.0984215 -0.154774E-06 0.196E-03 0.41 5.9 T 10 -135.0984216 -0.284529E-07 0.141E-03 0.41 8.2 T 11 -135.0984216 -0.273902E-07 0.122E-03 0.41 9.5 T 12 -135.0984216 -0.152637E-07 0.111E-03 0.41 10.4 T 13 -135.0984217 -0.441953E-07 0.683E-04 0.41 16.9 T 14 -135.0984217 -0.229062E-07 0.415E-04 0.41 27.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.029 sec * total energy : -133.4743262 Eh change -0.3269085E-03 Eh gradient norm : 0.0097003 Eh/α predicted -0.2732299E-03 ( -16.42%) displ. norm : 0.5411177 α lambda -0.5713509E-03 maximum displ.: 0.2756891 α in ANC's #1, #13, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -135.0999366 -0.135100E+03 0.134E-01 0.42 0.0 T 2 -135.0850526 0.148840E-01 0.366E-01 0.33 1.0 T 3 -135.1003752 -0.153226E-01 0.923E-02 0.42 1.0 T 4 -135.0987382 0.163694E-02 0.155E-01 0.39 1.0 T 5 -135.1005027 -0.176446E-02 0.931E-02 0.41 1.0 T 6 -135.1007988 -0.296144E-03 0.298E-02 0.40 1.0 T 7 -135.1008854 -0.865646E-04 0.110E-02 0.41 1.1 T 8 -135.1008909 -0.546375E-05 0.537E-03 0.41 2.2 T 9 -135.1008934 -0.250822E-05 0.277E-03 0.41 4.2 T 10 -135.1008935 -0.121126E-06 0.245E-03 0.41 4.7 T 11 -135.1008935 -0.229477E-07 0.190E-03 0.41 6.1 T 12 -135.1008936 -0.816098E-07 0.138E-03 0.41 8.4 T 13 -135.1008934 0.227716E-06 0.173E-03 0.41 6.7 T 14 -135.1008937 -0.302453E-06 0.524E-04 0.41 22.0 T 15 -135.1008937 -0.565078E-08 0.379E-04 0.41 30.5 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.029 sec * total energy : -133.4746868 Eh change -0.3605932E-03 Eh gradient norm : 0.0083558 Eh/α predicted -0.3693251E-03 ( 2.42%) displ. norm : 0.5828067 α lambda -0.4495422E-03 maximum displ.: 0.2991376 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -135.0933860 -0.135093E+03 0.110E-01 0.41 0.0 T 2 -135.0881204 0.526553E-02 0.259E-01 0.41 1.0 T 3 -135.0932239 -0.510346E-02 0.907E-02 0.39 1.0 T 4 -135.0894110 0.381288E-02 0.199E-01 0.44 1.0 T 5 -135.0934964 -0.408536E-02 0.733E-02 0.39 1.0 T 6 -135.0937235 -0.227126E-03 0.160E-02 0.40 1.0 T 7 -135.0937309 -0.742187E-05 0.871E-03 0.40 1.3 T 8 -135.0937378 -0.682756E-05 0.379E-03 0.40 3.0 T 9 -135.0937384 -0.692247E-06 0.168E-03 0.40 6.9 T 10 -135.0937386 -0.106689E-06 0.137E-03 0.40 8.4 T 11 -135.0937386 -0.365540E-07 0.976E-04 0.40 11.8 T 12 -135.0937386 -0.462376E-07 0.521E-04 0.40 22.2 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.029 sec * total energy : -133.4748648 Eh change -0.1779658E-03 Eh gradient norm : 0.0134554 Eh/α predicted -0.3011178E-03 ( 69.20%) displ. norm : 0.1610828 α lambda -0.4041081E-03 maximum displ.: 0.1027713 α in ANC's #1, #23, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -135.0988616 -0.135099E+03 0.424E-02 0.41 0.0 T 2 -135.0980106 0.851037E-03 0.907E-02 0.40 1.0 T 3 -135.0988834 -0.872781E-03 0.345E-02 0.41 1.0 T 4 -135.0988969 -0.135664E-04 0.267E-02 0.41 1.0 T 5 -135.0988637 0.332306E-04 0.249E-02 0.40 1.0 T 6 -135.0989054 -0.417411E-04 0.150E-02 0.41 1.0 T 7 -135.0989283 -0.228639E-04 0.405E-03 0.41 2.9 T 8 -135.0989292 -0.875817E-06 0.132E-03 0.41 8.8 T 9 -135.0989292 -0.179976E-07 0.849E-04 0.41 13.6 T 10 -135.0989292 -0.299184E-08 0.764E-04 0.41 15.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -133.4751293 Eh change -0.2644918E-03 Eh gradient norm : 0.0070525 Eh/α predicted -0.2072989E-03 ( -21.62%) displ. norm : 0.2597325 α lambda -0.2773360E-03 maximum displ.: 0.1896880 α in ANC's #1, #23, #4, ... * RMSD in coord.: 0.7431981 α energy gain -0.3158940E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8486693132079015E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010086 0.010292 0.010472 0.010553 0.010766 0.011338 0.012127 0.012213 0.012379 0.012829 0.013021 Highest eigenvalues 2.089555 2.145724 2.152399 2.244450 2.283155 2.297582 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -135.1002391 -0.135100E+03 0.553E-02 0.41 0.0 T 2 -135.0980128 0.222638E-02 0.156E-01 0.41 1.0 T 3 -135.1001597 -0.214694E-02 0.524E-02 0.40 1.0 T 4 -135.0998356 0.324106E-03 0.689E-02 0.42 1.0 T 5 -135.1003113 -0.475715E-03 0.386E-02 0.40 1.0 T 6 -135.1003599 -0.485882E-04 0.763E-03 0.40 1.5 T 7 -135.1003634 -0.349001E-05 0.465E-03 0.41 2.5 T 8 -135.1003645 -0.108603E-05 0.150E-03 0.41 7.7 T 9 -135.1003645 -0.409600E-07 0.934E-04 0.41 12.4 T 10 -135.1003645 -0.161126E-07 0.708E-04 0.41 16.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -133.4753298 Eh change -0.2005567E-03 Eh gradient norm : 0.0063385 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0787924 α lambda -0.1517175E-03 maximum displ.: 0.0410256 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -135.1011538 -0.135101E+03 0.200E-02 0.41 0.0 T 2 -135.1011233 0.305529E-04 0.245E-02 0.41 1.0 T 3 -135.1010503 0.729517E-04 0.339E-02 0.40 1.0 T 4 -135.1011092 -0.588920E-04 0.223E-02 0.41 1.0 T 5 -135.1011542 -0.450154E-04 0.513E-03 0.41 2.3 T 6 -135.1011553 -0.103455E-05 0.338E-03 0.41 3.4 T 7 -135.1011561 -0.825721E-06 0.159E-03 0.41 7.3 T 8 -135.1011563 -0.229788E-06 0.703E-04 0.41 16.4 T 9 -135.1011563 -0.923501E-08 0.416E-04 0.41 27.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -133.4754485 Eh change -0.1186699E-03 Eh gradient norm : 0.0028750 Eh/α predicted -0.7633171E-04 ( -35.68%) displ. norm : 0.1982437 α lambda -0.2145064E-03 maximum displ.: 0.1062924 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -135.1019202 -0.135102E+03 0.445E-02 0.40 0.0 T 2 -135.1012130 0.707184E-03 0.996E-02 0.42 1.0 T 3 -135.1016492 -0.436211E-03 0.550E-02 0.40 1.0 T 4 -135.1016657 -0.164822E-04 0.534E-02 0.42 1.0 T 5 -135.1018893 -0.223631E-03 0.271E-02 0.40 1.0 T 6 -135.1019401 -0.508143E-04 0.569E-03 0.41 2.0 T 7 -135.1019429 -0.271800E-05 0.291E-03 0.41 4.0 T 8 -135.1019436 -0.765705E-06 0.120E-03 0.41 9.6 T 9 -135.1019436 -0.624883E-08 0.865E-04 0.41 13.4 T 10 -135.1019436 -0.110970E-07 0.643E-04 0.41 17.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -133.4756007 Eh change -0.1521913E-03 Eh gradient norm : 0.0041223 Eh/α predicted -0.1114718E-03 ( -26.76%) displ. norm : 0.2420834 α lambda -0.1717898E-03 maximum displ.: 0.1365136 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -135.1018199 -0.135102E+03 0.505E-02 0.40 0.0 T 2 -135.0992948 0.252511E-02 0.165E-01 0.43 1.0 T 3 -135.1016789 -0.238406E-02 0.470E-02 0.40 1.0 T 4 -135.1016256 0.532210E-04 0.520E-02 0.42 1.0 T 5 -135.1018383 -0.212707E-03 0.269E-02 0.40 1.0 T 6 -135.1018783 -0.399248E-04 0.571E-03 0.41 2.0 T 7 -135.1018811 -0.284702E-05 0.296E-03 0.41 3.9 T 8 -135.1018819 -0.751529E-06 0.143E-03 0.41 8.1 T 9 -135.1018819 0.467318E-08 0.103E-03 0.41 11.3 T 10 -135.1018819 -0.308560E-07 0.710E-04 0.41 16.3 T 11 -135.1018819 -0.871060E-08 0.535E-04 0.41 21.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.029 sec * total energy : -133.4757384 Eh change -0.1377668E-03 Eh gradient norm : 0.0058106 Eh/α predicted -0.9092968E-04 ( -34.00%) displ. norm : 0.3456700 α lambda -0.2282839E-03 maximum displ.: 0.1985412 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -135.1010194 -0.135101E+03 0.679E-02 0.40 0.0 T 2 -135.0964951 0.452434E-02 0.224E-01 0.43 1.0 T 3 -135.1008020 -0.430691E-02 0.606E-02 0.39 1.0 T 4 -135.1005286 0.273393E-03 0.765E-02 0.42 1.0 T 5 -135.1011015 -0.572877E-03 0.375E-02 0.41 1.0 T 6 -135.1011433 -0.417928E-04 0.553E-03 0.40 2.1 T 7 -135.1011456 -0.235270E-05 0.311E-03 0.41 3.7 T 8 -135.1011462 -0.539729E-06 0.215E-03 0.41 5.4 T 9 -135.1011462 -0.846416E-07 0.144E-03 0.41 8.0 T 10 -135.1011463 -0.668906E-07 0.983E-04 0.41 11.7 T 11 -135.1011463 -0.257334E-07 0.730E-04 0.41 15.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.029 sec * total energy : -133.4759243 Eh change -0.1858542E-03 Eh gradient norm : 0.0056337 Eh/α predicted -0.1277815E-03 ( -31.25%) displ. norm : 0.3835138 α lambda -0.2341557E-03 maximum displ.: 0.2320959 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -135.1003735 -0.135100E+03 0.696E-02 0.40 0.0 T 2 -135.0956482 0.472537E-02 0.228E-01 0.43 1.0 T 3 -135.1002425 -0.459431E-02 0.563E-02 0.39 1.0 T 4 -135.0997053 0.537123E-03 0.829E-02 0.43 1.0 T 5 -135.1005145 -0.809128E-03 0.381E-02 0.41 1.0 T 6 -135.1005216 -0.715130E-05 0.756E-03 0.40 1.5 T 7 -135.1005263 -0.466917E-05 0.377E-03 0.41 3.1 T 8 -135.1005263 0.299880E-07 0.227E-03 0.41 5.1 T 9 -135.1005262 0.647360E-07 0.189E-03 0.41 6.1 T 10 -135.1005264 -0.218039E-06 0.113E-03 0.41 10.2 T 11 -135.1005265 -0.612107E-07 0.704E-04 0.41 16.4 T 12 -135.1005265 -0.121466E-07 0.553E-04 0.41 20.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -133.4761066 Eh change -0.1823307E-03 Eh gradient norm : 0.0049792 Eh/α predicted -0.1343067E-03 ( -26.34%) displ. norm : 0.3306943 α lambda -0.1904286E-03 maximum displ.: 0.2120156 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -135.1010119 -0.135101E+03 0.563E-02 0.41 0.0 T 2 -135.0994342 0.157767E-02 0.139E-01 0.41 1.0 T 3 -135.1009071 -0.147286E-02 0.490E-02 0.40 1.0 T 4 -135.1003512 0.555861E-03 0.762E-02 0.43 1.0 T 5 -135.1010738 -0.722595E-03 0.379E-02 0.40 1.0 T 6 -135.1010924 -0.185635E-04 0.711E-03 0.41 1.6 T 7 -135.1010959 -0.355995E-05 0.370E-03 0.41 3.1 T 8 -135.1010964 -0.438358E-06 0.168E-03 0.41 6.9 T 9 -135.1010963 0.522352E-07 0.144E-03 0.41 8.0 T 10 -135.1010964 -0.803437E-07 0.105E-03 0.41 11.0 T 11 -135.1010965 -0.728304E-07 0.731E-04 0.41 15.8 T 12 -135.1010965 -0.673404E-08 0.496E-04 0.41 23.3 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.029 sec * total energy : -133.4762596 Eh change -0.1529883E-03 Eh gradient norm : 0.0042412 Eh/α predicted -0.1056271E-03 ( -30.96%) displ. norm : 0.3046567 α lambda -0.1660729E-03 maximum displ.: 0.2034924 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -135.1020570 -0.135102E+03 0.509E-02 0.41 0.0 T 2 -135.1014015 0.655490E-03 0.898E-02 0.40 1.0 T 3 -135.1020211 -0.619526E-03 0.437E-02 0.41 1.0 T 4 -135.1017003 0.320732E-03 0.605E-02 0.42 1.0 T 5 -135.1018897 -0.189422E-03 0.542E-02 0.40 1.0 T 6 -135.1021123 -0.222591E-03 0.665E-03 0.41 1.7 T 7 -135.1021146 -0.229758E-05 0.353E-03 0.41 3.3 T 8 -135.1021153 -0.627177E-06 0.156E-03 0.41 7.4 T 9 -135.1021152 0.145998E-07 0.126E-03 0.41 9.2 T 10 -135.1021153 -0.541369E-07 0.919E-04 0.41 12.6 T 11 -135.1021153 -0.480241E-07 0.654E-04 0.41 17.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.029 sec * total energy : -133.4763966 Eh change -0.1370065E-03 Eh gradient norm : 0.0035413 Eh/α predicted -0.9074424E-04 ( -33.77%) displ. norm : 0.2990434 α lambda -0.1520721E-03 maximum displ.: 0.2049167 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -135.1027313 -0.135103E+03 0.514E-02 0.42 0.0 T 2 -135.1020619 0.669326E-03 0.818E-02 0.39 1.0 T 3 -135.1025458 -0.483840E-03 0.539E-02 0.42 1.0 T 4 -135.1023586 0.187213E-03 0.740E-02 0.41 1.0 T 5 -135.1027016 -0.343039E-03 0.367E-02 0.42 1.0 T 6 -135.1027804 -0.787679E-04 0.101E-02 0.41 1.1 T 7 -135.1027896 -0.922743E-05 0.381E-03 0.41 3.0 T 8 -135.1027906 -0.105500E-05 0.159E-03 0.41 7.3 T 9 -135.1027906 -0.960853E-09 0.121E-03 0.41 9.6 T 10 -135.1027907 -0.241677E-07 0.933E-04 0.41 12.4 T 11 -135.1027907 -0.490760E-07 0.625E-04 0.41 18.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.029 sec * total energy : -133.4765240 Eh change -0.1273427E-03 Eh gradient norm : 0.0029747 Eh/α predicted -0.8283768E-04 ( -34.95%) displ. norm : 0.2814162 α lambda -0.1377783E-03 maximum displ.: 0.1997176 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -135.1034453 -0.135103E+03 0.495E-02 0.42 0.0 T 2 -135.1028364 0.608863E-03 0.781E-02 0.39 1.0 T 3 -135.1031007 -0.264258E-03 0.636E-02 0.42 1.0 T 4 -135.1032216 -0.120963E-03 0.633E-02 0.41 1.0 T 5 -135.1034600 -0.238368E-03 0.305E-02 0.41 1.0 T 6 -135.1034817 -0.216667E-04 0.931E-03 0.41 1.2 T 7 -135.1034895 -0.784303E-05 0.354E-03 0.41 3.3 T 8 -135.1034905 -0.104571E-05 0.152E-03 0.41 7.6 T 9 -135.1034905 0.149370E-08 0.117E-03 0.41 9.9 T 10 -135.1034906 -0.428093E-07 0.854E-04 0.41 13.5 T 11 -135.1034906 -0.233279E-07 0.664E-04 0.41 17.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.029 sec * total energy : -133.4766395 Eh change -0.1155639E-03 Eh gradient norm : 0.0030393 Eh/α predicted -0.7435057E-04 ( -35.66%) displ. norm : 0.2594422 α lambda -0.1194622E-03 maximum displ.: 0.1898546 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -135.1035127 -0.135104E+03 0.469E-02 0.42 0.0 T 2 -135.1025566 0.956086E-03 0.920E-02 0.39 1.0 T 3 -135.1032894 -0.732739E-03 0.573E-02 0.42 1.0 T 4 -135.1034665 -0.177154E-03 0.448E-02 0.42 1.0 T 5 -135.1035356 -0.691008E-04 0.239E-02 0.41 1.0 T 6 -135.1035535 -0.179252E-04 0.849E-03 0.41 1.4 T 7 -135.1035611 -0.751403E-05 0.251E-03 0.41 4.6 T 8 -135.1035615 -0.424170E-06 0.143E-03 0.41 8.1 T 9 -135.1035615 -0.190484E-07 0.968E-04 0.41 11.9 T 10 -135.1035615 -0.182135E-07 0.729E-04 0.41 15.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.029 sec * total energy : -133.4767404 Eh change -0.1008479E-03 Eh gradient norm : 0.0030481 Eh/α predicted -0.6375457E-04 ( -36.78%) displ. norm : 0.2245440 α lambda -0.1013856E-03 maximum displ.: 0.1706433 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -135.1038634 -0.135104E+03 0.399E-02 0.41 0.0 T 2 -135.1035469 0.316561E-03 0.570E-02 0.40 1.0 T 3 -135.1034273 0.119623E-03 0.671E-02 0.42 1.0 T 4 -135.1038644 -0.437094E-03 0.316E-02 0.41 1.0 T 5 -135.1038639 0.466063E-06 0.137E-02 0.41 1.0 T 6 -135.1038754 -0.114617E-04 0.492E-03 0.41 2.3 T 7 -135.1038774 -0.204255E-05 0.210E-03 0.41 5.5 T 8 -135.1038776 -0.254580E-06 0.106E-03 0.41 10.9 T 9 -135.1038777 -0.996806E-08 0.700E-04 0.41 16.5 T 10 -135.1038777 -0.498886E-08 0.599E-04 0.41 19.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -133.4768263 Eh change -0.8592715E-04 Eh gradient norm : 0.0029243 Eh/α predicted -0.5325301E-04 ( -38.03%) displ. norm : 0.1945533 α lambda -0.8423279E-04 maximum displ.: 0.1525208 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -135.1034043 -0.135103E+03 0.346E-02 0.41 0.0 T 2 -135.1030003 0.403921E-03 0.602E-02 0.40 1.0 T 3 -135.1032300 -0.229674E-03 0.476E-02 0.41 1.0 T 4 -135.1033960 -0.165948E-03 0.257E-02 0.41 1.0 T 5 -135.1034182 -0.222399E-04 0.553E-03 0.41 2.1 T 6 -135.1034191 -0.869375E-06 0.420E-03 0.41 2.7 T 7 -135.1034203 -0.121541E-05 0.132E-03 0.41 8.8 T 8 -135.1034204 -0.816740E-07 0.999E-04 0.41 11.6 T 9 -135.1034204 -0.512788E-07 0.655E-04 0.41 17.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -133.4768985 Eh change -0.7220490E-04 Eh gradient norm : 0.0022010 Eh/α predicted -0.4371478E-04 ( -39.46%) displ. norm : 0.1660795 α lambda -0.6868939E-04 maximum displ.: 0.1341171 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -135.1036066 -0.135104E+03 0.284E-02 0.41 0.0 T 2 -135.1035541 0.524902E-04 0.277E-02 0.41 1.0 T 3 -135.1033187 0.235420E-03 0.530E-02 0.41 1.0 T 4 -135.1035948 -0.276137E-03 0.221E-02 0.40 1.0 T 5 -135.1035771 0.177101E-04 0.187E-02 0.41 1.0 T 6 -135.1036102 -0.330827E-04 0.146E-03 0.41 7.9 T 7 -135.1036102 -0.402481E-07 0.101E-03 0.41 11.4 T 8 -135.1036103 -0.489737E-07 0.703E-04 0.41 16.4 T 9 -135.1036103 -0.974913E-08 0.509E-04 0.41 22.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.029 sec * total energy : -133.4769588 Eh change -0.6025204E-04 Eh gradient norm : 0.0018575 Eh/α predicted -0.3529496E-04 ( -41.42%) displ. norm : 0.2212405 α lambda -0.5902920E-04 maximum displ.: 0.1814006 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -135.1027914 -0.135103E+03 0.365E-02 0.40 0.0 T 2 -135.1027467 0.447384E-04 0.412E-02 0.41 1.0 T 3 -135.1026584 0.882595E-04 0.417E-02 0.40 1.0 T 4 -135.1023867 0.271660E-03 0.590E-02 0.41 1.0 T 5 -135.1027856 -0.398833E-03 0.128E-02 0.40 1.0 T 6 -135.1027940 -0.843062E-05 0.475E-03 0.40 2.4 T 7 -135.1027957 -0.169476E-05 0.198E-03 0.40 5.8 T 8 -135.1027959 -0.152611E-06 0.124E-03 0.40 9.3 T 9 -135.1027959 -0.124740E-07 0.908E-04 0.40 12.7 T 10 -135.1027959 -0.221443E-07 0.635E-04 0.40 18.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -133.4770336 Eh change -0.7480587E-04 Eh gradient norm : 0.0023016 Eh/α predicted -0.3016077E-04 ( -59.68%) displ. norm : 0.1255684 α lambda -0.5134362E-04 maximum displ.: 0.1044627 α in ANC's #1, #5, #15, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -135.1034020 -0.135103E+03 0.202E-02 0.40 0.0 T 2 -135.1033686 0.333641E-04 0.226E-02 0.40 1.0 T 3 -135.1032831 0.854976E-04 0.348E-02 0.41 1.0 T 4 -135.1034002 -0.117037E-03 0.152E-02 0.40 1.0 T 5 -135.1033944 0.574477E-05 0.101E-02 0.40 1.1 T 6 -135.1034042 -0.972009E-05 0.312E-03 0.40 3.7 T 7 -135.1034047 -0.514408E-06 0.145E-03 0.40 8.0 T 8 -135.1034047 -0.779868E-07 0.727E-04 0.40 15.9 T 9 -135.1034048 -0.129191E-07 0.427E-04 0.40 27.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.029 sec * total energy : -133.4770786 Eh change -0.4502000E-04 Eh gradient norm : 0.0021785 Eh/α predicted -0.2607880E-04 ( -42.07%) displ. norm : 0.1433078 α lambda -0.5865881E-04 maximum displ.: 0.1173801 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -135.1033549 -0.135103E+03 0.247E-02 0.40 0.0 T 2 -135.1031098 0.245138E-03 0.578E-02 0.40 1.0 T 3 -135.1033317 -0.221866E-03 0.209E-02 0.40 1.0 T 4 -135.1032352 0.965160E-04 0.329E-02 0.41 1.0 T 5 -135.1033644 -0.129208E-03 0.150E-02 0.40 1.0 T 6 -135.1033671 -0.278068E-05 0.318E-03 0.40 3.6 T 7 -135.1033679 -0.750118E-06 0.142E-03 0.40 8.1 T 8 -135.1033679 -0.451222E-07 0.885E-04 0.40 13.0 T 9 -135.1033679 -0.609876E-08 0.646E-04 0.40 17.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.029 sec * total energy : -133.4771340 Eh change -0.5541155E-04 Eh gradient norm : 0.0023337 Eh/α predicted -0.2993383E-04 ( -45.98%) displ. norm : 0.1733473 α lambda -0.7408136E-04 maximum displ.: 0.1415099 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -135.1031672 -0.135103E+03 0.296E-02 0.40 0.0 T 2 -135.1028678 0.299355E-03 0.647E-02 0.40 1.0 T 3 -135.1031445 -0.276695E-03 0.247E-02 0.40 1.0 T 4 -135.1029782 0.166310E-03 0.408E-02 0.41 1.0 T 5 -135.1031836 -0.205414E-03 0.188E-02 0.40 1.0 T 6 -135.1031876 -0.395767E-05 0.348E-03 0.40 3.3 T 7 -135.1031884 -0.848319E-06 0.174E-03 0.40 6.6 T 8 -135.1031885 -0.616482E-07 0.111E-03 0.40 10.4 T 9 -135.1031885 -0.897421E-08 0.835E-04 0.40 13.8 T 10 -135.1031885 -0.201512E-07 0.621E-04 0.40 18.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -133.4772012 Eh change -0.6722216E-04 Eh gradient norm : 0.0021970 Eh/α predicted -0.3815485E-04 ( -43.24%) displ. norm : 0.1988451 α lambda -0.7977294E-04 maximum displ.: 0.1636882 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -135.1030985 -0.135103E+03 0.339E-02 0.40 0.0 T 2 -135.1027430 0.355530E-03 0.713E-02 0.39 1.0 T 3 -135.1030998 -0.356763E-03 0.245E-02 0.40 1.0 T 4 -135.1028361 0.263701E-03 0.487E-02 0.41 1.0 T 5 -135.1031139 -0.277816E-03 0.236E-02 0.40 1.0 T 6 -135.1031303 -0.163934E-04 0.330E-03 0.40 3.5 T 7 -135.1031308 -0.499635E-06 0.202E-03 0.40 5.7 T 8 -135.1031309 -0.836784E-07 0.122E-03 0.40 9.5 T 9 -135.1031309 0.310649E-09 0.100E-03 0.40 11.5 T 10 -135.1031309 -0.375903E-07 0.706E-04 0.40 16.4 T 11 -135.1031309 -0.119645E-07 0.475E-04 0.40 24.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.029 sec * total energy : -133.4772718 Eh change -0.7056211E-04 Eh gradient norm : 0.0024032 Eh/α predicted -0.4146422E-04 ( -41.24%) displ. norm : 0.2055970 α lambda -0.7766241E-04 maximum displ.: 0.1723760 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -135.1032334 -0.135103E+03 0.329E-02 0.40 0.0 T 2 -135.1030027 0.230727E-03 0.570E-02 0.39 1.0 T 3 -135.1032437 -0.240990E-03 0.228E-02 0.40 1.0 T 4 -135.1032340 0.969266E-05 0.238E-02 0.40 1.0 T 5 -135.1031761 0.578710E-04 0.284E-02 0.39 1.0 T 6 -135.1032580 -0.818924E-04 0.381E-03 0.40 3.0 T 7 -135.1032593 -0.126730E-05 0.190E-03 0.40 6.1 T 8 -135.1032593 -0.834112E-07 0.118E-03 0.40 9.8 T 9 -135.1032593 0.722991E-08 0.102E-03 0.40 11.4 T 10 -135.1032594 -0.575148E-07 0.671E-04 0.40 17.2 T 11 -135.1032594 -0.934938E-08 0.443E-04 0.40 26.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.029 sec * total energy : -133.4773407 Eh change -0.6896058E-04 Eh gradient norm : 0.0018695 Eh/α predicted -0.4047356E-04 ( -41.31%) displ. norm : 0.3475660 α lambda -0.8326506E-04 maximum displ.: 0.2919652 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -135.1031118 -0.135103E+03 0.568E-02 0.41 0.0 T 2 -135.1023023 0.809504E-03 0.104E-01 0.37 1.0 T 3 -135.1031747 -0.872368E-03 0.359E-02 0.40 1.0 T 4 -135.1031678 0.694877E-05 0.436E-02 0.40 1.0 T 5 -135.1030899 0.778409E-04 0.305E-02 0.40 1.0 T 6 -135.1031986 -0.108686E-03 0.869E-03 0.40 1.3 T 7 -135.1032049 -0.625961E-05 0.310E-03 0.40 3.7 T 8 -135.1032048 0.646392E-07 0.206E-03 0.40 5.6 T 9 -135.1032048 0.401751E-07 0.185E-03 0.40 6.2 T 10 -135.1032050 -0.223555E-06 0.940E-04 0.40 12.3 T 11 -135.1032050 -0.326189E-07 0.728E-04 0.40 15.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.029 sec * total energy : -133.4774464 Eh change -0.1056942E-03 Eh gradient norm : 0.0027508 Eh/α predicted -0.4386975E-04 ( -58.49%) displ. norm : 0.2368791 α lambda -0.8309143E-04 maximum displ.: 0.2018444 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -135.1034434 -0.135103E+03 0.363E-02 0.40 0.0 T 2 -135.1029734 0.469999E-03 0.638E-02 0.38 1.0 T 3 -135.1032715 -0.298053E-03 0.487E-02 0.40 1.0 T 4 -135.1034315 -0.159992E-03 0.318E-02 0.40 1.0 T 5 -135.1034408 -0.932860E-05 0.239E-02 0.40 1.0 T 6 -135.1034760 -0.352314E-04 0.457E-03 0.40 2.5 T 7 -135.1034773 -0.130389E-05 0.210E-03 0.40 5.5 T 8 -135.1034775 -0.179811E-06 0.134E-03 0.40 8.6 T 9 -135.1034775 0.281605E-08 0.104E-03 0.40 11.1 T 10 -135.1034775 -0.187714E-07 0.813E-04 0.40 14.2 T 11 -135.1034776 -0.415707E-07 0.491E-04 0.40 23.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.029 sec * total energy : -133.4775186 Eh change -0.7217664E-04 Eh gradient norm : 0.0022131 Eh/α predicted -0.4387800E-04 ( -39.21%) displ. norm : 0.3179898 α lambda -0.1011676E-03 maximum displ.: 0.2677172 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -135.1031415 -0.135103E+03 0.508E-02 0.40 0.0 T 2 -135.1026319 0.509662E-03 0.755E-02 0.37 1.0 T 3 -135.1028501 -0.218178E-03 0.606E-02 0.41 1.0 T 4 -135.1030133 -0.163223E-03 0.551E-02 0.40 1.0 T 5 -135.1031076 -0.942882E-04 0.350E-02 0.40 1.0 T 6 -135.1031873 -0.797699E-04 0.597E-03 0.39 1.9 T 7 -135.1031897 -0.239755E-05 0.276E-03 0.39 4.2 T 8 -135.1031900 -0.221696E-06 0.166E-03 0.39 6.9 T 9 -135.1031899 0.139815E-07 0.134E-03 0.39 8.6 T 10 -135.1031900 -0.776791E-07 0.844E-04 0.39 13.7 T 11 -135.1031900 -0.201769E-07 0.619E-04 0.39 18.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.029 sec * total energy : -133.4776033 Eh change -0.8470749E-04 Eh gradient norm : 0.0024693 Eh/α predicted -0.5569976E-04 ( -34.24%) displ. norm : 0.3650255 α lambda -0.1015853E-03 maximum displ.: 0.3076802 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -135.1030555 -0.135103E+03 0.581E-02 0.40 0.0 T 2 -135.1021081 0.947359E-03 0.932E-02 0.36 1.0 T 3 -135.1024621 -0.353970E-03 0.847E-02 0.40 1.0 T 4 -135.1030483 -0.586171E-03 0.470E-02 0.40 1.0 T 5 -135.1030768 -0.285409E-04 0.326E-02 0.39 1.0 T 6 -135.1031187 -0.418995E-04 0.793E-03 0.39 1.5 T 7 -135.1031236 -0.484523E-05 0.322E-03 0.39 3.6 T 8 -135.1031240 -0.480463E-06 0.211E-03 0.39 5.5 T 9 -135.1031240 0.239999E-07 0.168E-03 0.39 6.9 T 10 -135.1031241 -0.810718E-07 0.110E-03 0.39 10.5 T 11 -135.1031241 -0.165334E-07 0.891E-04 0.39 13.0 T 12 -135.1031241 -0.277256E-07 0.522E-04 0.39 22.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.029 sec * total energy : -133.4776819 Eh change -0.7858976E-04 Eh gradient norm : 0.0023490 Eh/α predicted -0.5756372E-04 ( -26.75%) displ. norm : 0.3294230 α lambda -0.6836191E-04 maximum displ.: 0.2767134 α in ANC's #1, #4, #3, ... * RMSD in coord.: 0.5942950 α energy gain -0.2552653E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8017196138374483E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010031 0.010238 0.010437 0.010509 0.010583 0.011139 0.012034 0.012292 0.012473 0.012736 0.013079 Highest eigenvalues 2.086875 2.146137 2.151202 2.244340 2.289560 2.295155 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -135.1027847 -0.135103E+03 0.539E-02 0.40 0.0 T 2 -135.1022666 0.518101E-03 0.733E-02 0.37 1.0 T 3 -135.1020692 0.197334E-03 0.859E-02 0.40 1.0 T 4 -135.1027725 -0.703264E-03 0.418E-02 0.39 1.0 T 5 -135.1027812 -0.865894E-05 0.308E-02 0.39 1.0 T 6 -135.1028201 -0.389811E-04 0.569E-03 0.39 2.0 T 7 -135.1028228 -0.264402E-05 0.249E-03 0.39 4.6 T 8 -135.1028229 -0.167651E-06 0.158E-03 0.39 7.3 T 9 -135.1028230 -0.199777E-07 0.113E-03 0.39 10.2 T 10 -135.1028230 -0.294405E-07 0.820E-04 0.39 14.1 T 11 -135.1028230 -0.836675E-08 0.620E-04 0.39 18.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.029 sec * total energy : -133.4777315 Eh change -0.4957770E-04 Eh gradient norm : 0.0028000 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0293144 α lambda -0.2018877E-04 maximum displ.: 0.0148243 α in ANC's #7, #16, #2, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -135.1038232 -0.135104E+03 0.967E-03 0.39 0.0 T 2 -135.1036819 0.141231E-03 0.372E-02 0.39 1.0 T 3 -135.1038271 -0.145205E-03 0.675E-03 0.39 1.7 T 4 -135.1038285 -0.135375E-05 0.527E-03 0.39 2.2 T 5 -135.1038279 0.552351E-06 0.362E-03 0.39 3.2 T 6 -135.1038284 -0.439781E-06 0.288E-03 0.39 4.0 T 7 -135.1038290 -0.581207E-06 0.933E-04 0.39 12.4 T 8 -135.1038290 -0.594798E-07 0.413E-04 0.39 28.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.029 sec * total energy : -133.4777490 Eh change -0.1747345E-04 Eh gradient norm : 0.0011582 Eh/α predicted -0.1124392E-04 ( -35.65%) displ. norm : 0.1098599 α lambda -0.2994005E-04 maximum displ.: 0.0571980 α in ANC's #7, #2, #16, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -135.1052104 -0.135105E+03 0.278E-02 0.39 0.0 T 2 -135.1048686 0.341736E-03 0.599E-02 0.39 1.0 T 3 -135.1052147 -0.346060E-03 0.200E-02 0.39 1.0 T 4 -135.1052060 0.873720E-05 0.190E-02 0.39 1.0 T 5 -135.1052074 -0.139729E-05 0.148E-02 0.39 1.0 T 6 -135.1052260 -0.186124E-04 0.565E-03 0.39 2.0 T 7 -135.1052275 -0.155218E-05 0.207E-03 0.39 5.6 T 8 -135.1052278 -0.257122E-06 0.106E-03 0.39 10.9 T 9 -135.1052278 -0.217831E-07 0.720E-04 0.39 16.0 T 10 -135.1052278 -0.386925E-08 0.572E-04 0.39 20.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -133.4777709 Eh change -0.2189548E-04 Eh gradient norm : 0.0027928 Eh/α predicted -0.1505080E-04 ( -31.26%) displ. norm : 0.0325884 α lambda -0.1134608E-04 maximum displ.: 0.0152002 α in ANC's #7, #2, #1, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -135.1047356 -0.135105E+03 0.778E-03 0.39 0.0 T 2 -135.1046823 0.532567E-04 0.239E-02 0.39 1.0 T 3 -135.1047371 -0.547562E-04 0.450E-03 0.39 2.6 T 4 -135.1047348 0.220473E-05 0.618E-03 0.39 1.9 T 5 -135.1047368 -0.198828E-05 0.381E-03 0.39 3.0 T 6 -135.1047375 -0.656363E-06 0.142E-03 0.39 8.1 T 7 -135.1047377 -0.167510E-06 0.300E-04 0.39 38.5 T 8 -135.1047377 0.112001E-08 0.305E-04 0.39 37.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.029 sec * total energy : -133.4777807 Eh change -0.9825771E-05 Eh gradient norm : 0.0019394 Eh/α predicted -0.5679469E-05 ( -42.20%) displ. norm : 0.1767456 α lambda -0.3195679E-04 maximum displ.: 0.0847481 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -135.1024116 -0.135102E+03 0.420E-02 0.39 0.0 T 2 -135.1008850 0.152656E-02 0.130E-01 0.40 1.0 T 3 -135.1024222 -0.153713E-02 0.284E-02 0.38 1.0 T 4 -135.1023789 0.432963E-04 0.329E-02 0.40 1.0 T 5 -135.1024406 -0.617087E-04 0.225E-02 0.38 1.0 T 6 -135.1024675 -0.268934E-04 0.502E-03 0.39 2.3 T 7 -135.1024690 -0.154449E-05 0.133E-03 0.39 8.7 T 8 -135.1024690 0.142028E-07 0.110E-03 0.39 10.5 T 9 -135.1024690 -0.350845E-07 0.781E-04 0.39 14.8 T 10 -135.1024690 -0.206072E-07 0.522E-04 0.39 22.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -133.4778008 Eh change -0.2012443E-04 Eh gradient norm : 0.0027150 Eh/α predicted -0.1620029E-04 ( -19.50%) displ. norm : 0.0226211 α lambda -0.7952502E-05 maximum displ.: 0.0134271 α in ANC's #2, #1, #9, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -135.1029407 -0.135103E+03 0.565E-03 0.39 0.0 T 2 -135.1029237 0.169973E-04 0.128E-02 0.38 1.0 T 3 -135.1029396 -0.159556E-04 0.572E-03 0.39 2.0 T 4 -135.1029404 -0.739174E-06 0.562E-03 0.39 2.1 T 5 -135.1029421 -0.169034E-05 0.234E-03 0.39 4.9 T 6 -135.1029422 -0.130947E-06 0.120E-03 0.39 9.7 T 7 -135.1029423 -0.135487E-06 0.399E-04 0.39 28.9 T 8 -135.1029423 -0.194976E-08 0.256E-04 0.39 45.1 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.029 sec * total energy : -133.4778076 Eh change -0.6810842E-05 Eh gradient norm : 0.0019028 Eh/α predicted -0.3999816E-05 ( -41.27%) displ. norm : 0.1172585 α lambda -0.2125706E-04 maximum displ.: 0.0701283 α in ANC's #2, #1, #24, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -135.1050693 -0.135105E+03 0.251E-02 0.39 0.0 T 2 -135.1048355 0.233831E-03 0.511E-02 0.37 1.0 T 3 -135.1050579 -0.222404E-03 0.218E-02 0.39 1.0 T 4 -135.1050435 0.143503E-04 0.282E-02 0.39 1.0 T 5 -135.1050931 -0.495127E-04 0.109E-02 0.39 1.1 T 6 -135.1050925 0.521242E-06 0.678E-03 0.39 1.7 T 7 -135.1050974 -0.490670E-05 0.145E-03 0.39 7.9 T 8 -135.1050975 -0.677699E-07 0.801E-04 0.39 14.4 T 9 -135.1050975 -0.424799E-08 0.447E-04 0.39 25.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -133.4778227 Eh change -0.1509367E-04 Eh gradient norm : 0.0021479 Eh/α predicted -0.1069502E-04 ( -29.14%) displ. norm : 0.0509177 α lambda -0.8022906E-05 maximum displ.: 0.0302135 α in ANC's #2, #1, #9, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -135.1047903 -0.135105E+03 0.112E-02 0.39 0.0 T 2 -135.1047260 0.643012E-04 0.298E-02 0.38 1.0 T 3 -135.1047882 -0.621935E-04 0.908E-03 0.39 1.3 T 4 -135.1047794 0.879654E-05 0.115E-02 0.39 1.0 T 5 -135.1047943 -0.148700E-04 0.582E-03 0.39 2.0 T 6 -135.1047951 -0.772250E-06 0.105E-03 0.39 11.0 T 7 -135.1047952 -0.791618E-07 0.601E-04 0.39 19.2 T 8 -135.1047952 -0.830283E-09 0.309E-04 0.39 37.4 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.029 sec * total energy : -133.4778295 Eh change -0.6750600E-05 Eh gradient norm : 0.0016449 Eh/α predicted -0.4023953E-05 ( -40.39%) displ. norm : 0.1640371 α lambda -0.1612126E-04 maximum displ.: 0.0985040 α in ANC's #2, #1, #24, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -135.1032909 -0.135103E+03 0.338E-02 0.39 0.0 T 2 -135.1024383 0.852604E-03 0.104E-01 0.38 1.0 T 3 -135.1032911 -0.852730E-03 0.240E-02 0.38 1.0 T 4 -135.1032308 0.602098E-04 0.311E-02 0.40 1.0 T 5 -135.1033306 -0.997179E-04 0.184E-02 0.38 1.0 T 6 -135.1033397 -0.915596E-05 0.301E-03 0.38 3.8 T 7 -135.1033405 -0.729609E-06 0.168E-03 0.39 6.9 T 8 -135.1033405 -0.525658E-07 0.710E-04 0.39 16.3 T 9 -135.1033405 -0.123243E-07 0.485E-04 0.39 23.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -133.4778439 Eh change -0.1446702E-04 Eh gradient norm : 0.0012226 Eh/α predicted -0.8157335E-05 ( -43.61%) displ. norm : 0.0893239 α lambda -0.6015612E-05 maximum displ.: 0.0567507 α in ANC's #2, #1, #24, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -135.1035669 -0.135104E+03 0.163E-02 0.39 0.0 T 2 -135.1034754 0.914579E-04 0.389E-02 0.38 1.0 T 3 -135.1035608 -0.853410E-04 0.133E-02 0.38 1.0 T 4 -135.1035307 0.300203E-04 0.189E-02 0.39 1.0 T 5 -135.1035737 -0.429830E-04 0.774E-03 0.39 1.5 T 6 -135.1035744 -0.722907E-06 0.132E-03 0.38 8.8 T 7 -135.1035745 -0.102859E-06 0.793E-04 0.38 14.6 T 8 -135.1035746 -0.962356E-08 0.514E-04 0.39 22.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.029 sec * total energy : -133.4778516 Eh change -0.7643613E-05 Eh gradient norm : 0.0011804 Eh/α predicted -0.3018855E-05 ( -60.50%) displ. norm : 0.1178516 α lambda -0.9320845E-05 maximum displ.: 0.0744198 α in ANC's #2, #1, #24, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -135.1041995 -0.135104E+03 0.195E-02 0.39 0.0 T 2 -135.1041460 0.534471E-04 0.331E-02 0.38 1.0 T 3 -135.1041960 -0.500057E-04 0.153E-02 0.38 1.0 T 4 -135.1041269 0.690939E-04 0.254E-02 0.39 1.0 T 5 -135.1041993 -0.723629E-04 0.127E-02 0.38 1.0 T 6 -135.1042063 -0.703054E-05 0.131E-03 0.38 8.8 T 7 -135.1042063 -0.191710E-07 0.100E-03 0.38 11.5 T 8 -135.1042064 -0.310579E-07 0.647E-04 0.38 17.8 T 9 -135.1042064 -0.502123E-08 0.420E-04 0.38 27.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -133.4778620 Eh change -0.1046367E-04 Eh gradient norm : 0.0006498 Eh/α predicted -0.4692039E-05 ( -55.16%) displ. norm : 0.1191208 α lambda -0.6539808E-05 maximum displ.: 0.0768329 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -135.1044617 -0.135104E+03 0.188E-02 0.39 0.0 T 2 -135.1044162 0.454563E-04 0.322E-02 0.38 1.0 T 3 -135.1044475 -0.312726E-04 0.168E-02 0.38 1.0 T 4 -135.1043718 0.756415E-04 0.271E-02 0.39 1.0 T 5 -135.1044650 -0.931801E-04 0.893E-03 0.38 1.3 T 6 -135.1044661 -0.105478E-05 0.143E-03 0.38 8.1 T 7 -135.1044661 -0.344983E-08 0.102E-03 0.38 11.3 T 8 -135.1044661 -0.408723E-07 0.697E-04 0.38 16.6 T 9 -135.1044661 -0.575139E-08 0.484E-04 0.38 23.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.029 sec * total energy : -133.4778691 Eh change -0.7113440E-05 Eh gradient norm : 0.0005862 Eh/α predicted -0.3294593E-05 ( -53.68%) displ. norm : 0.0892379 α lambda -0.3849058E-05 maximum displ.: 0.0585409 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -135.1045097 -0.135105E+03 0.138E-02 0.38 0.0 T 2 -135.1044943 0.153893E-04 0.219E-02 0.38 1.0 T 3 -135.1045044 -0.101018E-04 0.111E-02 0.38 1.0 T 4 -135.1044687 0.357172E-04 0.189E-02 0.39 1.0 T 5 -135.1045087 -0.399705E-04 0.814E-03 0.38 1.4 T 6 -135.1045116 -0.289451E-05 0.110E-03 0.38 10.5 T 7 -135.1045116 -0.234187E-07 0.747E-04 0.38 15.5 T 8 -135.1045116 -0.964681E-08 0.508E-04 0.38 22.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.029 sec * total energy : -133.4778735 Eh change -0.4367988E-05 Eh gradient norm : 0.0004828 Eh/α predicted -0.1933188E-05 ( -55.74%) displ. norm : 0.0773968 α lambda -0.3382902E-05 maximum displ.: 0.0507468 α in ANC's #2, #1, #12, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 79 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0772755 Eh -48.4911 kcal/mol total RMSD : 1.3990521 a0 0.7403 Å total power (kW/mol): -2.5681860 (step) -15.3927 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.181 sec optimizer setup ... 0 min, 0.001 sec ( 0.008%) model hessian ... 0 min, 0.537 sec ( 4.072%) ANC generation ... 0 min, 0.021 sec ( 0.162%) coordinate transformation ... 0 min, 0.004 sec ( 0.031%) single point calculation ... 0 min, 12.375 sec ( 93.884%) optimization log ... 0 min, 0.031 sec ( 0.236%) hessian update ... 0 min, 0.004 sec ( 0.032%) rational function ... 0 min, 0.183 sec ( 1.388%) ================ final structure: ================ 75 xtb: 6.5.1 (b24c23e) N -3.02590046107892 -4.16497577226029 1.85485806018433 C -3.41748198761657 -5.02071721570405 0.75357271369677 C -3.51742844143575 -6.45706883532256 1.28996956170059 N -2.75245873095831 -6.49935459407857 2.54184619287119 C -3.07872136573008 -7.68363272905728 3.33861177074845 C -4.48998247635383 -7.48287745017481 3.89865762006857 N -4.75445904708066 -6.06216801731244 3.88556810681143 Mo -3.41970810661846 -4.67558614175234 3.74888730877796 N -1.58194551201197 -5.24598993121139 4.32044091816713 C -0.58177614456183 -5.81664985669526 3.44381968838502 C -1.31068215120506 -6.44434509485642 2.24784384142631 H -0.00991312581918 -6.57485906573013 3.99058464805503 H 0.11377856406101 -5.03672963211153 3.10820715966080 H -0.93539484571122 -7.45328730690288 2.04806782406682 H -1.14317213753891 -5.83754571699009 1.35765137031272 H -5.25267550139456 -7.99953685402680 3.29918289712677 H -4.54874345560379 -7.86770497784799 4.92540166759703 H -3.02551131195278 -8.59243321965234 2.72848783210027 H -2.35788147665593 -7.75957935780122 4.15776990069321 H -2.67926242869228 -4.96238627408490 -0.05432412319936 H -4.38427749902924 -4.69193275732355 0.34934738312121 H -3.10997721845692 -7.17461016720481 0.56850349674936 H -4.55988984696224 -6.71938558500302 1.48541393482098 C -2.50258071426874 -2.96396966783819 1.56792734585836 C -2.29387402291440 -2.39691714852852 0.29146793928307 C -1.76185622480756 -1.13981575873378 0.17967060366316 C -1.45863279988193 -0.38040639594687 1.31971353547352 C -1.65009119129242 -0.90005962581574 2.57071076085550 C -2.14134791404890 -2.21433492079674 2.72433676038815 N -2.46250662283877 -2.80031763198740 3.90339321368627 C -1.99708138375177 -2.25655325213671 5.04746757807566 C -0.70087523051340 -1.80550563295315 5.32523334513989 O -0.28216983566140 -1.24111535131732 6.31137128908955 Cl 0.53613068573483 -2.32975557444222 4.11287061505738 C -6.09827778825634 -5.70795403971955 3.98428140572691 C -7.20071386995347 -6.52085073493932 4.67228657410072 C -8.25552227882113 -5.77179909649699 5.31683553594940 C -8.42135233383642 -4.44766379635852 5.06078922548777 C -7.44867488153924 -3.68826712575799 4.36519304549559 C -6.27355497701430 -4.26121690102441 3.93962764941094 N -5.14660415061740 -3.60577351082267 3.52256511285877 C -5.32267366207738 -2.40692282881099 2.89543521515642 C -6.36303555722849 -2.20786834903593 1.99297381151824 O -7.23562279263699 -2.95570779575702 1.58462004987823 Cl -6.27423743608367 -0.54912625095760 1.25754409741304 C -1.20882840335193 -4.95596325124319 5.57996164936608 C 0.09474258782915 -5.00957765018089 6.11902566217409 C 0.29809789521628 -4.71123146705178 7.44011938606422 C -0.76946969261860 -4.33613366682668 8.26975519029009 C -2.04718744187912 -4.28848841638178 7.78151674836345 C -2.29686885750937 -4.61261032207717 6.43407575674690 N -3.49735739244146 -4.57967301004718 5.80798277650173 C -4.64813046115361 -4.62255337072989 6.53816679608675 C -4.82167601688857 -5.42540732495809 7.65816455920968 O -4.14555787163276 -6.26243974822575 8.20816682441643 Cl -6.52946506959417 -5.17381271582691 8.32277083470317 H -2.57260461851223 -2.93405499880866 -0.59991104149272 H -1.60540099892537 -0.70919170229095 -0.79707841676564 H -1.09730785628105 0.62980712919207 1.20783346406810 H -1.46805398723294 -0.29769893880029 3.44881894072589 H -2.67092999347814 -2.21901911626124 5.89700196184918 H -6.93991232912879 -7.47764405593203 5.10926520488203 H -8.90995352752845 -6.29560492582431 5.99371132919623 H -9.25961382122073 -3.91718575430929 5.48710802279164 H -7.57830815721694 -2.61821361872179 4.29845942819348 H -4.55459482011754 -1.65463126012540 2.98825664564116 H 0.93544711671880 -5.24921427407387 5.48890823479406 H 1.29672000158544 -4.73740336709457 7.84808397756604 H -0.57605664054325 -4.06184579043121 9.29499273418151 H -2.86447037542310 -3.96117070782915 8.40645372455668 H -5.50461151395872 -4.09009274273627 6.15358213793386 N -7.06483309612067 -6.52931042315788 3.21344768024241 N -8.02371289533406 -5.91699447330158 2.40887377175671 H -7.64070189654629 -5.09203575206482 1.94725156764416 H -8.82545717600438 -5.59781234059306 2.95265696479769 Bond Distances (Angstroems) --------------------------- N1-C2=1.4486 N1-Mo8=2.0008 N1-C24=1.3411 C2-N1=1.4486 C2-C3=1.5365 C2-H20=1.0959 C2-H21=1.0983 C3-C2=1.5365 C3-N4=1.4677 C3-H22=1.0961 C3-H23=1.0926 N4-C3=1.4677 N4-C5=1.4642 N4-Mo8=2.2865 N4-C11=1.4725 C5-N4=1.4642 C5-C6=1.5315 C5-H18=1.0959 C5-H19=1.0938 C6-C5=1.5315 C6-N7=1.4452 C6-H16=1.0991 C6-H17=1.0981 N7-C6=1.4452 N7-Mo8=1.9295 N7-C35=1.3932 Mo8-N1=2.0008 Mo8-N4=2.2865 Mo8-N7=1.9295 Mo8-N9=2.0073 Mo8-N30=2.1111 Mo8-N41=2.0440 Mo8-N52=2.0628 N9-Mo8=2.0073 N9-C10=1.4472 N9-C46=1.3453 C10-N9=1.4472 C10-C11=1.5348 C10-H12=1.0958 C10-H13=1.0976 C11-N4=1.4725 C11-C10=1.5348 C11-H14=1.0949 C11-H15=1.0903 H12-C10=1.0958 H13-C10=1.0976 H14-C11=1.0949 H15-C11=1.0903 H16-C6=1.0991 H17-C6=1.0981 H18-C5=1.0959 H19-C5=1.0938 H20-C2=1.0959 H21-C2=1.0983 H22-C3=1.0961 H23-C3=1.0926 C24-N1=1.3411 C24-C25=1.4123 C24-C29=1.4247 C25-C24=1.4123 C25-C26=1.3696 C25-H57=1.0774 C26-C25=1.3696 C26-C27=1.4030 C26-H58=1.0789 C27-C26=1.4030 C27-C28=1.3681 C27-H59=1.0787 C28-C27=1.3681 C28-C29=1.4115 C28-H60=1.0803 C29-C24=1.4247 C29-C28=1.4115 C29-N30=1.3552 N30-Mo8=2.1111 N30-C29=1.3552 N30-C31=1.3495 C31-N30=1.3495 C31-C32=1.4003 C31-H61=1.0850 C32-C31=1.4003 C32-O33=1.2109 C32-Cl34=1.8097 O33-C32=1.2109 Cl34-C32=1.8097 C35-N7=1.3932 C35-C36=1.5328 C35-C40=1.4580 C35-N72=1.4843 C36-C35=1.5328 C36-C37=1.4454 C36-H62=1.0837 C36-N72=1.4652 C37-C36=1.4454 C37-C38=1.3588 C37-H63=1.0774 C38-C37=1.3588 C38-C39=1.4166 C38-H64=1.0797 C39-C38=1.4166 C39-C40=1.3749 C39-H65=1.0799 C40-C35=1.4580 C40-C39=1.3749 C40-N41=1.3688 N41-Mo8=2.0440 N41-C40=1.3688 N41-C42=1.3644 C42-N41=1.3644 C42-C43=1.3916 C42-H66=1.0791 C43-C42=1.3916 C43-O44=1.2196 C43-Cl45=1.8166 O44-C43=1.2196 Cl45-C43=1.8166 C46-N9=1.3453 C46-C47=1.4117 C46-C51=1.4252 C47-C46=1.4117 C47-C48=1.3695 C47-H67=1.0776 C48-C47=1.3695 C48-C49=1.4031 C48-H68=1.0791 C49-C48=1.4031 C49-C50=1.3687 C49-H69=1.0788 C50-C49=1.3687 C50-C51=1.4082 C50-H70=1.0796 C51-C46=1.4252 C51-C50=1.4082 C51-N52=1.3543 N52-Mo8=2.0628 N52-C51=1.3543 N52-C53=1.3636 C53-N52=1.3636 C53-C54=1.3889 C53-H71=1.0793 C54-C53=1.3889 C54-O55=1.2084 C54-Cl56=1.8497 O55-C54=1.2084 Cl56-C54=1.8497 H57-C25=1.0774 H58-C26=1.0789 H59-C27=1.0787 H60-C28=1.0803 H61-C31=1.0850 H62-C36=1.0837 H63-C37=1.0774 H64-C38=1.0797 H65-C39=1.0799 H66-C42=1.0791 H67-C47=1.0776 H68-C48=1.0791 H69-C49=1.0788 H70-C50=1.0796 H71-C53=1.0793 N72-C35=1.4843 N72-C36=1.4652 N72-N73=1.3935 N73-N72=1.3935 N73-H74=1.0200 N73-H75=1.0200 H74-N73=1.0200 H75-N73=1.0200 C H Rav=1.0868 sigma=0.0083 Rmin=1.0774 Rmax=1.0991 27 C C Rav=1.4227 sigma=0.0552 Rmin=1.3588 Rmax=1.5365 24 N H Rav=1.0200 sigma=0.0000 Rmin=1.0200 Rmax=1.0200 2 N C Rav=1.4077 sigma=0.0529 Rmin=1.3411 Rmax=1.4843 17 N N Rav=1.3935 sigma=0.0000 Rmin=1.3935 Rmax=1.3935 1 O C Rav=1.2130 sigma=0.0048 Rmin=1.2084 Rmax=1.2196 3 Cl C Rav=1.8253 sigma=0.0175 Rmin=1.8097 Rmax=1.8497 3 Mo N Rav=2.0631 sigma=0.1052 Rmin=1.9295 Rmax=2.2865 7 selected bond angles (degree) -------------------- Mo8-N1-C2=121.04 C24-N1-C2=118.15 C24-N1-Mo8=120.52 C3-C2-N1=107.72 H20-C2-N1=110.30 H20-C2-C3=110.54 H21-C2-N1=109.93 H21-C2-C3=110.55 H21-C2-H20=107.80 N4-C3-C2=106.91 H22-C3-C2=110.98 H22-C3-N4=110.42 H23-C3-C2=110.42 H23-C3-N4=109.74 H23-C3-H22=108.38 C5-N4-C3=111.80 Mo8-N4-C3=105.97 Mo8-N4-C5=107.03 C11-N4-C3=109.81 C11-N4-C5=110.92 C11-N4-Mo8=111.18 C6-C5-N4=107.36 H18-C5-N4=110.91 H18-C5-C6=110.92 H19-C5-N4=108.47 H19-C5-C6=110.03 H19-C5-H18=109.11 N7-C6-C5=107.11 H16-C6-C5=112.23 H16-C6-N7=109.28 H17-C6-C5=110.20 H17-C6-N7=110.07 H17-C6-H16=107.95 Mo8-N7-C6=125.49 C35-N7-C6=115.20 C35-N7-Mo8=119.31 N4-Mo8-N1= 69.29 N7-Mo8-N1=112.74 N7-Mo8-N4= 70.49 N9-Mo8-N1= 99.31 N9-Mo8-N4= 69.91 N9-Mo8-N7=114.14 N30-Mo8-N1= 75.72 N30-Mo8-N4=127.94 N30-Mo8-N7=161.23 N30-Mo8-N9= 79.42 N41-Mo8-N1= 85.87 N41-Mo8-N4=127.27 N41-Mo8-N7= 78.43 N41-Mo8-N9=162.51 N41-Mo8-N30= 85.77 N52-Mo8-N1=160.13 N52-Mo8-N4=125.10 N52-Mo8-N7= 86.37 N52-Mo8-N9= 76.32 N52-Mo8-N30= 84.42 N52-Mo8-N41= 93.12 C10-N9-Mo8=124.91 C46-N9-Mo8=117.34 C46-N9-C10=117.42 C11-C10-N9=107.76 H12-C10-N9=109.34 H12-C10-C11=110.71 H13-C10-N9=110.06 H13-C10-C11=110.69 H13-C10-H12=108.27 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=334.87 C3-C2-N1-C24=160.90 H20-C2-N1-Mo8=214.14 H20-C2-N1-C24= 40.17 H21-C2-N1-Mo8= 95.40 H21-C2-N1-C24=281.43 N4-C3-C2-N1=340.83 N4-C3-C2-H20=101.41 N4-C3-C2-H21=220.69 H22-C3-C2-N1=220.37 H22-C3-C2-H20=340.94 H22-C3-C2-H21=100.23 H23-C3-C2-N1=100.16 H23-C3-C2-H20=220.74 H23-C3-C2-H21=340.03 C5-N4-C3-C2=163.69 C5-N4-C3-H22=284.51 C5-N4-C3-H23= 43.91 Mo8-N4-C3-C2= 47.42 Mo8-N4-C3-H22=168.24 Mo8-N4-C3-H23=287.65 C11-N4-C3-C2=287.25 C11-N4-C3-H22= 48.07 C11-N4-C3-H23=167.47 C6-C5-N4-C3=288.62 C6-C5-N4-Mo8= 44.24 C6-C5-N4-C11=165.68 H18-C5-N4-C3= 49.94 H18-C5-N4-Mo8=165.56 H18-C5-N4-C11=287.00 H19-C5-N4-C3=169.75 H19-C5-N4-Mo8=285.37 H19-C5-N4-C11= 46.82 N7-C6-C5-N4=338.21 N7-C6-C5-H18=216.89 N7-C6-C5-H19= 96.07 H16-C6-C5-N4= 98.14 H16-C6-C5-H18=336.82 H16-C6-C5-H19=216.00 H17-C6-C5-N4=218.48 H17-C6-C5-H18= 97.16 H17-C6-C5-H19=336.34 Mo8-N7-C6-C5=341.95 Mo8-N7-C6-H16=220.14 Mo8-N7-C6-H17=101.76 C35-N7-C6-C5=162.07 C35-N7-C6-H16= 40.26 C35-N7-C6-H17=281.88 N4-Mo8-N1-C2= 40.30 N4-Mo8-N1-C24=214.12 N7-Mo8-N1-C2=343.36 N7-Mo8-N1-C24=157.19 N9-Mo8-N1-C2=104.56 N9-Mo8-N1-C24=278.39 N30-Mo8-N1-C2=181.05 N30-Mo8-N1-C24=354.88 N41-Mo8-N1-C2=267.73 N41-Mo8-N1-C24= 81.56 N52-Mo8-N1-C2=180.00 N52-Mo8-N1-C24=353.83 N1-Mo8-N4-C3=313.14 N1-Mo8-N4-C5=193.69 N1-Mo8-N4-C11= 72.42 N7-Mo8-N4-C3= 78.06 N7-Mo8-N4-C5=318.61 N7-Mo8-N4-C11=197.33 N9-Mo8-N4-C3=204.32 N9-Mo8-N4-C5= 84.88 N9-Mo8-N4-C11=323.60 N30-Mo8-N4-C3=262.12 N30-Mo8-N4-C5=142.67 N30-Mo8-N4-C11= 21.40 N41-Mo8-N4-C3= 20.53 N41-Mo8-N4-C5=261.08 N41-Mo8-N4-C11=139.80 N52-Mo8-N4-C3=148.72 N52-Mo8-N4-C5= 29.27 N52-Mo8-N4-C11=268.00 N1-Mo8-N7-C6= 89.92 N1-Mo8-N7-C35=269.80 N4-Mo8-N7-C6= 33.65 N4-Mo8-N7-C35=213.53 N9-Mo8-N7-C6=337.58 N9-Mo8-N7-C35=157.46 N30-Mo8-N7-C6=203.65 N30-Mo8-N7-C35= 23.53 N41-Mo8-N7-C6=170.39 N41-Mo8-N7-C35=350.27 N52-Mo8-N7-C6=264.33 N52-Mo8-N7-C35= 84.21 C10-N9-Mo8-N1=330.09 C10-N9-Mo8-N4= 33.88 C10-N9-Mo8-N7= 90.27 C10-N9-Mo8-N30=256.64 C10-N9-Mo8-N41=223.98 C10-N9-Mo8-N52=169.87 C46-N9-Mo8-N1=143.25 C46-N9-Mo8-N4=207.05 C46-N9-Mo8-N7=263.44 C46-N9-Mo8-N30= 69.80 C46-N9-Mo8-N41= 37.15 C46-N9-Mo8-N52=343.04 C11-C10-N9-Mo8=336.29 C11-C10-N9-C46=163.13 H12-C10-N9-Mo8=215.89 H12-C10-N9-C46= 42.73 H13-C10-N9-Mo8= 97.08 H13-C10-N9-C46=283.92 CMA Distance (Angstroems) --------------------------- R(CMA): 4.7693 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 237 : : # atomic orbitals 233 : : # shells 125 : : # electrons 239 : : 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 -135.1045116 -0.135105E+03 0.357E-04 0.38 0.0 T 2 -135.1045116 0.431103E-07 0.685E-04 0.38 16.9 T 3 -135.1045116 -0.388173E-07 0.422E-04 0.38 27.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0728319 -29.1932 ... ... ... ... 114 2.0000 -0.4170891 -11.3496 115 2.0000 -0.4051494 -11.0247 116 2.0000 -0.4030466 -10.9675 117 2.0000 -0.3949350 -10.7467 118 2.0000 -0.3848919 -10.4734 119 1.9596 -0.3685839 -10.0297 120 1.0397 -0.3625629 -9.8658 (HOMO) 121 0.0006 -0.3484959 -9.4831 (LUMO) 122 -0.3193477 -8.6899 123 -0.3153216 -8.5803 124 -0.2838029 -7.7227 125 -0.2635778 -7.1723 ... ... ... 233 1.6741302 45.5554 ------------------------------------------------------------- HL-Gap 0.0140670 Eh 0.3828 eV Fermi-level -0.3605510 Eh -9.8111 eV SCC (total) 0 d, 0 h, 0 min, 0.071 sec SCC setup ... 0 min, 0.002 sec ( 2.479%) Dispersion ... 0 min, 0.001 sec ( 1.544%) classical contributions ... 0 min, 0.000 sec ( 0.182%) integral evaluation ... 0 min, 0.008 sec ( 11.532%) iterations ... 0 min, 0.030 sec ( 42.073%) molecular gradient ... 0 min, 0.029 sec ( 40.453%) printout ... 0 min, 0.001 sec ( 1.666%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -133.477873508882 Eh :: :: total w/o Gsasa/hb -133.444330236650 Eh :: :: gradient norm 0.000488610249 Eh/a0 :: :: HOMO-LUMO gap 0.382783360117 eV :: ::.................................................:: :: SCC energy -135.104511618922 Eh :: :: -> isotropic ES 0.227023839262 Eh :: :: -> anisotropic ES -0.017978560877 Eh :: :: -> anisotropic XC 0.057826926989 Eh :: :: -> dispersion -0.144508573140 Eh :: :: -> Gsolv -0.081137070619 Eh :: :: -> Gelec -0.047593798387 Eh :: :: -> Gsasa -0.038067152104 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.618661504849 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 : 0.00049 estimated CPU time 34.45 min estimated wall time 2.87 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 7.83 19.82 26.19 33.17 39.88 47.94 eigval : 53.61 57.15 59.69 65.60 71.62 76.42 eigval : 81.02 84.33 91.60 111.13 132.96 136.50 eigval : 139.87 145.48 151.37 158.90 164.40 174.01 eigval : 179.36 188.02 192.26 200.64 211.02 217.95 eigval : 224.00 226.50 233.94 242.56 260.62 270.01 eigval : 280.89 286.79 291.91 302.47 305.88 309.28 eigval : 331.15 344.87 357.58 372.73 378.63 383.63 eigval : 394.74 396.75 400.61 408.22 417.20 432.30 eigval : 452.47 453.90 461.72 473.61 478.54 484.09 eigval : 489.75 495.20 503.24 504.92 511.14 522.64 eigval : 535.57 541.23 547.11 549.34 553.50 569.05 eigval : 581.30 586.03 594.21 604.07 622.66 631.15 eigval : 638.49 663.90 676.50 683.30 690.02 693.06 eigval : 714.62 731.91 743.47 760.21 762.49 766.70 eigval : 769.93 774.14 819.18 832.28 834.89 846.17 eigval : 849.55 850.26 852.81 855.74 866.48 869.48 eigval : 880.78 882.70 885.20 903.27 908.18 909.44 eigval : 914.72 919.60 948.20 986.82 993.96 1002.21 eigval : 1012.95 1034.71 1048.46 1053.05 1066.02 1072.28 eigval : 1076.44 1077.22 1078.29 1080.45 1084.48 1100.33 eigval : 1102.56 1107.17 1127.25 1130.51 1137.29 1139.39 eigval : 1147.97 1155.26 1173.00 1175.87 1177.09 1178.59 eigval : 1182.33 1184.64 1191.44 1194.79 1200.46 1210.58 eigval : 1217.41 1226.37 1231.91 1233.88 1237.38 1239.06 eigval : 1251.84 1285.60 1298.17 1303.50 1307.77 1308.81 eigval : 1312.15 1313.87 1319.60 1325.76 1329.29 1333.90 eigval : 1335.25 1339.39 1345.89 1361.31 1369.60 1372.25 eigval : 1384.45 1394.29 1413.86 1417.95 1442.60 1448.15 eigval : 1450.00 1456.16 1461.07 1469.51 1471.08 1474.96 eigval : 1476.51 1516.89 1529.50 1529.64 1577.75 1578.58 eigval : 1583.14 1643.28 1665.26 1712.52 2889.00 2896.29 eigval : 2905.62 2909.20 2926.05 2929.72 2934.83 2936.16 eigval : 2948.32 2965.63 2981.62 3005.63 3016.25 3039.92 eigval : 3079.29 3080.65 3080.80 3082.33 3086.73 3091.82 eigval : 3094.85 3096.24 3104.81 3105.50 3112.34 3115.43 eigval : 3116.33 3287.77 3313.42 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0728322 -29.1932 ... ... ... ... 108 2.0000 -0.4378594 -11.9148 109 2.0000 -0.4365195 -11.8783 110 2.0000 -0.4348804 -11.8337 111 2.0000 -0.4340214 -11.8103 112 2.0000 -0.4261695 -11.5967 113 2.0000 -0.4201859 -11.4338 114 2.0000 -0.4170892 -11.3496 115 2.0000 -0.4051494 -11.0247 116 2.0000 -0.4030465 -10.9675 117 2.0000 -0.3949349 -10.7467 118 2.0000 -0.3848916 -10.4734 119 1.9596 -0.3685838 -10.0297 120 1.0398 -0.3625630 -9.8658 (HOMO) 121 0.0006 -0.3484957 -9.4830 (LUMO) 122 -0.3193476 -8.6899 123 -0.3153214 -8.5803 124 -0.2838028 -7.7227 125 -0.2635778 -7.1723 126 -0.2472016 -6.7267 127 -0.2418794 -6.5819 128 -0.2360433 -6.4231 129 -0.2319246 -6.3110 130 -0.2190446 -5.9605 131 -0.2127129 -5.7882 ... ... ... 233 1.6741298 45.5554 ------------------------------------------------------------- HL-Gap 0.0140673 Eh 0.3828 eV Fermi-level -0.3605509 Eh -9.8111 eV # Z covCN q C6AA α(0) 1 7 N 2.698 -0.209 25.557 7.508 2 6 C 3.820 -0.003 20.619 6.462 3 6 C 3.818 -0.035 21.178 6.549 4 7 N 3.505 -0.089 22.962 7.117 5 6 C 3.810 -0.029 21.083 6.536 6 6 C 3.823 -0.007 20.687 6.472 7 7 N 2.692 -0.247 26.420 7.634 8 42 Mo 7.169 0.586 358.680 38.952 9 7 N 2.695 -0.214 25.670 7.525 10 6 C 3.795 -0.008 20.720 6.482 11 6 C 3.787 -0.038 21.264 6.568 12 1 H 0.924 0.094 1.839 2.121 13 1 H 0.924 0.100 1.790 2.092 14 1 H 0.924 0.114 1.666 2.019 15 1 H 0.924 0.105 1.739 2.062 16 1 H 0.923 0.088 1.901 2.156 17 1 H 0.923 0.084 1.941 2.179 18 1 H 0.924 0.113 1.673 2.023 19 1 H 0.924 0.104 1.745 2.066 20 1 H 0.924 0.096 1.817 2.108 21 1 H 0.923 0.085 1.928 2.172 22 1 H 0.924 0.115 1.658 2.014 23 1 H 0.924 0.096 1.819 2.109 24 6 C 3.058 0.072 26.347 8.418 25 6 C 2.911 -0.047 29.178 8.858 26 6 C 2.916 -0.020 28.511 8.756 27 6 C 2.915 -0.026 28.657 8.778 28 6 C 2.913 -0.031 28.762 8.794 29 6 C 3.060 0.070 26.387 8.424 30 7 N 2.676 -0.134 23.902 7.261 31 6 C 2.930 -0.011 28.285 8.722 32 6 C 2.723 0.278 22.293 7.729 33 8 O 0.874 -0.431 22.300 6.332 34 17 Cl 0.940 -0.236 106.621 15.797 35 6 C 3.976 0.150 18.109 6.046 36 6 C 3.799 0.038 19.931 6.357 37 6 C 2.900 -0.058 29.444 8.897 38 6 C 2.907 -0.038 28.938 8.821 39 6 C 2.907 -0.055 29.376 8.887 40 6 C 3.092 0.080 26.101 8.374 41 7 N 2.688 -0.168 24.628 7.371 42 6 C 2.953 -0.020 28.498 8.756 43 6 C 2.726 0.273 22.390 7.746 44 8 O 0.869 -0.454 22.794 6.401 45 17 Cl 0.954 -0.276 107.939 15.894 46 6 C 3.094 0.071 26.302 8.405 47 6 C 2.911 -0.046 29.152 8.854 48 6 C 2.917 -0.022 28.549 8.762 49 6 C 2.916 -0.026 28.651 8.777 50 6 C 2.912 -0.031 28.784 8.797 51 6 C 3.083 0.072 26.292 8.406 52 7 N 2.688 -0.141 24.058 7.285 53 6 C 2.957 -0.029 28.728 8.791 54 6 C 2.719 0.276 22.334 7.736 55 8 O 0.867 -0.414 21.949 6.282 56 17 Cl 0.949 -0.320 109.427 16.004 57 1 H 0.926 0.069 2.094 2.263 58 1 H 0.926 0.068 2.105 2.269 59 1 H 0.926 0.060 2.204 2.321 60 1 H 0.926 0.038 2.480 2.463 61 1 H 0.925 0.065 2.141 2.288 62 1 H 0.925 0.056 2.247 2.344 63 1 H 0.926 0.052 2.294 2.369 64 1 H 0.926 0.045 2.387 2.416 65 1 H 0.926 0.027 2.633 2.538 66 1 H 0.926 0.063 2.160 2.299 67 1 H 0.926 0.074 2.044 2.236 68 1 H 0.926 0.066 2.133 2.284 69 1 H 0.926 0.058 2.227 2.333 70 1 H 0.926 0.038 2.471 2.458 71 1 H 0.926 0.055 2.255 2.348 72 7 N 2.793 -0.140 24.030 7.281 73 7 N 2.700 -0.282 27.275 7.757 74 1 H 0.860 0.188 1.168 1.693 75 1 H 0.860 0.154 1.377 1.838 Mol. C6AA /au·bohr⁶ : 90242.755595 Mol. C8AA /au·bohr⁸ : 2652153.362217 Mol. α(0) /au : 476.240740 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 3.452 -- 24 C 1.284 2 C 0.997 8 Mo 0.862 2 6 C 3.970 -- 1 N 0.997 3 C 0.983 20 H 0.949 21 H 0.940 3 6 C 3.953 -- 2 C 0.983 4 N 0.966 22 H 0.955 23 H 0.947 4 7 N 3.543 -- 5 C 0.968 3 C 0.966 11 C 0.959 8 Mo 0.510 5 6 C 3.954 -- 6 C 0.986 4 N 0.968 18 H 0.955 19 H 0.949 6 6 C 3.971 -- 7 N 0.999 5 C 0.986 16 H 0.946 17 H 0.940 7 7 N 3.393 -- 35 C 1.075 8 Mo 1.053 6 C 0.999 8 42 Mo 6.994 -- 7 N 1.053 1 N 0.862 9 N 0.837 52 N 0.726 41 N 0.723 30 N 0.661 4 N 0.510 9 7 N 3.447 -- 46 C 1.276 10 C 0.993 8 Mo 0.837 10 6 C 3.965 -- 9 N 0.993 11 C 0.985 12 H 0.951 13 H 0.940 11 6 C 3.947 -- 10 C 0.985 4 N 0.959 14 H 0.957 15 H 0.954 12 1 H 0.988 -- 10 C 0.951 13 1 H 0.986 -- 10 C 0.940 14 1 H 0.985 -- 11 C 0.957 15 1 H 0.988 -- 11 C 0.954 16 1 H 0.990 -- 6 C 0.946 17 1 H 0.989 -- 6 C 0.940 18 1 H 0.986 -- 5 C 0.955 19 1 H 0.988 -- 5 C 0.949 20 1 H 0.986 -- 2 C 0.949 21 1 H 0.987 -- 2 C 0.940 22 1 H 0.985 -- 3 C 0.955 23 1 H 0.990 -- 3 C 0.947 24 6 C 3.954 -- 1 N 1.284 25 C 1.260 29 C 1.163 25 6 C 3.976 -- 26 C 1.542 24 C 1.260 57 H 0.959 28 C 0.109 26 6 C 3.962 -- 25 C 1.542 27 C 1.314 58 H 0.967 27 6 C 3.961 -- 28 C 1.545 26 C 1.314 59 H 0.968 28 6 C 3.977 -- 27 C 1.545 29 C 1.265 60 H 0.961 25 C 0.109 29 6 C 3.962 -- 28 C 1.265 30 N 1.237 24 C 1.163 30 7 N 3.508 -- 31 C 1.277 29 C 1.237 8 Mo 0.661 31 6 C 3.919 -- 30 N 1.277 32 C 1.264 61 H 0.917 32 6 C 3.903 -- 33 O 1.683 31 C 1.264 34 Cl 0.829 33 8 O 2.000 -- 32 C 1.683 34 Cl 0.138 34 17 Cl 1.062 -- 32 C 0.829 33 O 0.138 35 6 C 3.940 -- 7 N 1.075 40 C 1.040 72 N 0.826 36 C 0.808 36 6 C 3.935 -- 37 C 1.132 62 H 0.959 72 N 0.894 35 C 0.808 37 6 C 3.929 -- 38 C 1.628 36 C 1.132 63 H 0.965 38 6 C 3.988 -- 37 C 1.628 39 C 1.263 64 H 0.968 39 6 C 3.907 -- 40 C 1.474 38 C 1.263 65 H 0.965 40 6 C 3.967 -- 39 C 1.474 41 N 1.165 35 C 1.040 41 7 N 3.367 -- 42 C 1.215 40 C 1.165 8 Mo 0.723 42 6 C 3.758 -- 43 C 1.313 41 N 1.215 66 H 0.934 44 O 0.104 43 6 C 3.837 -- 44 O 1.630 42 C 1.313 45 Cl 0.820 44 8 O 1.934 -- 43 C 1.630 45 Cl 0.131 42 C 0.104 45 17 Cl 1.000 -- 43 C 0.820 44 O 0.131 46 6 C 3.961 -- 9 N 1.276 47 C 1.260 51 C 1.159 47 6 C 3.976 -- 48 C 1.542 46 C 1.260 67 H 0.960 50 C 0.108 48 6 C 3.971 -- 47 C 1.542 49 C 1.316 68 H 0.968 49 6 C 3.980 -- 50 C 1.540 48 C 1.316 69 H 0.968 50 6 C 3.975 -- 49 C 1.540 51 C 1.273 70 H 0.963 47 C 0.108 51 6 C 3.966 -- 50 C 1.273 52 N 1.227 46 C 1.159 52 7 N 3.481 -- 51 C 1.227 53 C 1.214 8 Mo 0.726 53 6 C 3.834 -- 54 C 1.313 52 N 1.214 71 H 0.929 55 O 0.109 54 6 C 3.878 -- 55 O 1.690 53 C 1.313 56 Cl 0.771 55 8 O 2.026 -- 54 C 1.690 56 Cl 0.141 53 C 0.109 56 17 Cl 0.961 -- 54 C 0.771 55 O 0.141 57 1 H 0.994 -- 25 C 0.959 58 1 H 0.994 -- 26 C 0.967 59 1 H 0.995 -- 27 C 0.968 60 1 H 0.998 -- 28 C 0.961 61 1 H 0.994 -- 31 C 0.917 62 1 H 0.996 -- 36 C 0.959 63 1 H 0.995 -- 37 C 0.965 64 1 H 0.997 -- 38 C 0.968 65 1 H 0.998 -- 39 C 0.965 66 1 H 0.994 -- 42 C 0.934 67 1 H 0.993 -- 47 C 0.960 68 1 H 0.995 -- 48 C 0.968 69 1 H 0.995 -- 49 C 0.968 70 1 H 0.997 -- 50 C 0.963 71 1 H 0.995 -- 53 C 0.929 72 7 N 3.035 -- 73 N 1.064 36 C 0.894 35 C 0.826 73 7 N 3.061 -- 72 N 1.064 75 H 0.941 74 H 0.926 74 1 H 0.963 -- 73 N 0.926 75 1 H 0.975 -- 73 N 0.941 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 4.145 -5.534 -5.355 full: 3.414 -4.293 -4.383 17.845 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -74.342 -9.998 181.964 79.086 30.315 -107.622 q+dip: -60.057 -17.180 147.423 56.259 29.356 -87.366 full: -59.667 -17.999 148.432 56.005 29.035 -88.765 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 765.9295037 center of mass at/Å : -3.6689239 -4.1676458 4.0647349 moments of inertia/u·Å² : 0.6086270E+04 0.6815076E+04 0.9107827E+04 rotational constants/cm⁻¹ : 0.2769780E-02 0.2473579E-02 0.1850895E-02 * 80 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4486060 2 6 C 3 6 C 1.5364951 3 6 C 4 7 N 1.4677065 4 7 N 5 6 C 1.4641714 5 6 C 6 6 C 1.5315392 6 6 C 7 7 N 1.4451764 1 7 N 8 42 Mo 2.0007886 7 7 N 8 42 Mo 1.9294693 8 42 Mo 9 7 N 2.0073381 9 7 N 10 6 C 1.4472238 4 7 N 11 6 C 1.4724753 10 6 C 11 6 C 1.5348172 10 6 C 12 1 H 1.0958379 10 6 C 13 1 H 1.0975919 11 6 C 14 1 H 1.0948587 11 6 C 15 1 H 1.0902788 6 6 C 16 1 H 1.0990941 6 6 C 17 1 H 1.0980659 5 6 C 18 1 H 1.0959020 5 6 C 19 1 H 1.0937999 2 6 C 20 1 H 1.0959325 2 6 C 21 1 H 1.0982673 3 6 C 22 1 H 1.0960819 3 6 C 23 1 H 1.0925816 1 7 N 24 6 C 1.3411222 24 6 C 25 6 C 1.4122521 25 6 C 26 6 C 1.3696152 26 6 C 27 6 C 1.4029773 27 6 C 28 6 C 1.3680973 24 6 C 29 6 C 1.4246840 28 6 C 29 6 C 1.4114723 8 42 Mo 30 7 N 2.1110991 (max) 29 6 C 30 7 N 1.3552465 30 7 N 31 6 C 1.3495210 31 6 C 32 6 C 1.4002673 32 6 C 33 8 O 1.2109166 7 7 N 35 6 C 1.3932197 35 6 C 36 6 C 1.5328137 36 6 C 37 6 C 1.4453868 37 6 C 38 6 C 1.3588208 38 6 C 39 6 C 1.4165589 35 6 C 40 6 C 1.4580003 39 6 C 40 6 C 1.3748762 8 42 Mo 41 7 N 2.0439891 40 6 C 41 7 N 1.3687826 41 7 N 42 6 C 1.3643811 42 6 C 43 6 C 1.3915504 43 6 C 44 8 O 1.2196005 9 7 N 46 6 C 1.3452601 46 6 C 47 6 C 1.4116523 47 6 C 48 6 C 1.3695447 48 6 C 49 6 C 1.4031019 49 6 C 50 6 C 1.3686526 46 6 C 51 6 C 1.4252139 50 6 C 51 6 C 1.4081880 8 42 Mo 52 7 N 2.0627903 51 6 C 52 7 N 1.3543450 52 7 N 53 6 C 1.3635565 53 6 C 54 6 C 1.3889161 54 6 C 55 8 O 1.2084129 25 6 C 57 1 H 1.0773878 26 6 C 58 1 H 1.0788671 27 6 C 59 1 H 1.0787050 28 6 C 60 1 H 1.0803009 31 6 C 61 1 H 1.0849837 36 6 C 62 1 H 1.0837073 37 6 C 63 1 H 1.0774107 38 6 C 64 1 H 1.0797394 39 6 C 65 1 H 1.0799411 42 6 C 66 1 H 1.0791217 47 6 C 67 1 H 1.0776168 48 6 C 68 1 H 1.0790581 49 6 C 69 1 H 1.0787746 50 6 C 70 1 H 1.0796456 53 6 C 71 1 H 1.0793422 35 6 C 72 7 N 1.4842643 36 6 C 72 7 N 1.4651780 72 7 N 73 7 N 1.3934564 73 7 N 74 1 H 1.0199753 (min) 73 7 N 75 1 H 1.0199860 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0867739 1.0990941 1.0773878 6 C 6 C 24 1.4227289 1.5364951 1.3588208 1 H 7 N 2 1.0199806 1.0199860 1.0199753 6 C 7 N 17 1.4076610 1.4842643 1.3411222 7 N 7 N 1 1.3934564 1.3934564 1.3934564 6 C 8 O 3 1.2129767 1.2196005 1.2084129 7 N 42 Mo 6 2.0259124 2.1110991 1.9294693 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 7.83 19.82 26.19 33.17 39.88 47.94 eigval : 53.61 57.15 59.69 65.60 71.62 76.42 eigval : 81.02 84.33 91.60 111.13 132.96 136.50 eigval : 139.87 145.48 151.37 158.90 164.40 174.01 eigval : 179.36 188.02 192.26 200.64 211.02 217.95 eigval : 224.00 226.50 233.94 242.56 260.62 270.01 eigval : 280.89 286.79 291.91 302.47 305.88 309.28 eigval : 331.15 344.87 357.58 372.73 378.63 383.63 eigval : 394.74 396.75 400.61 408.22 417.20 432.30 eigval : 452.47 453.90 461.72 473.61 478.54 484.09 eigval : 489.75 495.20 503.24 504.92 511.14 522.64 eigval : 535.57 541.23 547.11 549.34 553.50 569.05 eigval : 581.30 586.03 594.21 604.07 622.66 631.15 eigval : 638.49 663.90 676.50 683.30 690.02 693.06 eigval : 714.62 731.91 743.47 760.21 762.49 766.70 eigval : 769.93 774.14 819.18 832.28 834.89 846.17 eigval : 849.55 850.26 852.81 855.74 866.48 869.48 eigval : 880.78 882.70 885.20 903.27 908.18 909.44 eigval : 914.72 919.60 948.20 986.82 993.96 1002.21 eigval : 1012.95 1034.71 1048.46 1053.05 1066.02 1072.28 eigval : 1076.44 1077.22 1078.29 1080.45 1084.48 1100.33 eigval : 1102.56 1107.17 1127.25 1130.51 1137.29 1139.39 eigval : 1147.97 1155.26 1173.00 1175.87 1177.09 1178.59 eigval : 1182.33 1184.64 1191.44 1194.79 1200.46 1210.58 eigval : 1217.41 1226.37 1231.91 1233.88 1237.38 1239.06 eigval : 1251.84 1285.60 1298.17 1303.50 1307.77 1308.81 eigval : 1312.15 1313.87 1319.60 1325.76 1329.29 1333.90 eigval : 1335.25 1339.39 1345.89 1361.31 1369.60 1372.25 eigval : 1384.45 1394.29 1413.86 1417.95 1442.60 1448.15 eigval : 1450.00 1456.16 1461.07 1469.51 1471.08 1474.96 eigval : 1476.51 1516.89 1529.50 1529.64 1577.75 1578.58 eigval : 1583.14 1643.28 1665.26 1712.52 2889.00 2896.29 eigval : 2905.62 2909.20 2926.05 2929.72 2934.83 2936.16 eigval : 2948.32 2965.63 2981.62 3005.63 3016.25 3039.92 eigval : 3079.29 3080.65 3080.80 3082.33 3086.73 3091.82 eigval : 3094.85 3096.24 3104.81 3105.50 3112.34 3115.43 eigval : 3116.33 3287.77 3313.42 reduced masses (amu) 1: 23.90 2: 24.75 3: 21.89 4: 21.31 5: 20.91 6: 19.08 7: 23.04 8: 23.43 9: 26.50 10: 17.55 11: 18.88 12: 25.16 13: 20.51 14: 24.01 15: 17.55 16: 16.91 17: 16.91 18: 22.68 19: 18.54 20: 16.73 21: 16.67 22: 14.63 23: 12.83 24: 16.33 25: 14.51 26: 16.22 27: 12.27 28: 16.25 29: 15.31 30: 8.99 31: 13.52 32: 16.35 33: 15.95 34: 11.28 35: 12.71 36: 15.45 37: 18.54 38: 17.35 39: 24.15 40: 23.14 41: 15.88 42: 39.10 43: 14.28 44: 19.36 45: 23.07 46: 24.60 47: 39.51 48: 28.53 49: 14.05 50: 11.02 51: 16.65 52: 13.90 53: 13.78 54: 14.74 55: 14.10 56: 19.00 57: 17.06 58: 16.40 59: 21.91 60: 17.58 61: 12.91 62: 13.34 63: 12.18 64: 12.23 65: 11.95 66: 12.17 67: 12.08 68: 11.28 69: 11.31 70: 11.05 71: 12.05 72: 12.35 73: 12.65 74: 12.45 75: 12.12 76: 12.18 77: 12.93 78: 12.28 79: 12.03 80: 11.82 81: 12.16 82: 10.97 83: 10.86 84: 10.84 85: 10.89 86: 11.57 87: 7.26 88: 9.20 89: 7.53 90: 8.09 91: 5.50 92: 10.49 93: 10.47 94: 5.19 95: 5.06 96: 8.78 97: 9.64 98: 9.23 99: 6.01 100: 8.51 101: 11.46 102: 10.69 103: 10.75 104: 8.05 105: 4.52 106: 4.38 107: 3.93 108: 5.01 109: 10.96 110: 10.84 111: 11.57 112: 3.56 113: 3.86 114: 3.80 115: 3.29 116: 3.31 117: 8.21 118: 5.69 119: 8.76 120: 8.23 121: 5.82 122: 8.45 123: 7.94 124: 8.22 125: 7.93 126: 10.84 127: 7.74 128: 7.82 129: 9.73 130: 6.94 131: 9.12 132: 9.83 133: 9.50 134: 9.42 135: 7.22 136: 8.63 137: 6.39 138: 8.63 139: 7.37 140: 6.72 141: 5.21 142: 3.42 143: 2.34 144: 3.39 145: 3.73 146: 4.00 147: 3.81 148: 4.26 149: 3.26 150: 4.14 151: 5.57 152: 4.49 153: 5.13 154: 7.18 155: 4.57 156: 5.52 157: 9.40 158: 7.80 159: 8.53 160: 8.75 161: 3.90 162: 5.39 163: 4.00 164: 10.29 165: 7.86 166: 9.15 167: 4.43 168: 4.23 169: 6.15 170: 6.42 171: 9.66 172: 9.70 173: 11.80 174: 11.64 175: 11.49 176: 9.02 177: 8.97 178: 9.18 179: 3.38 180: 5.34 181: 8.44 182: 6.53 183: 4.43 184: 8.86 185: 3.90 186: 2.37 187: 2.44 188: 1.83 189: 11.56 190: 11.55 191: 11.32 192: 11.33 193: 11.30 194: 13.17 195: 13.30 196: 13.18 197: 1.98 198: 1.89 199: 1.89 200: 1.47 201: 1.59 202: 1.58 203: 1.75 204: 1.75 205: 1.77 206: 1.74 207: 1.73 208: 1.73 209: 1.77 210: 1.79 211: 1.80 212: 1.79 213: 1.80 214: 1.78 215: 1.79 216: 1.84 217: 1.79 218: 1.80 219: 1.87 220: 1.88 221: 1.87 222: 1.87 223: 1.88 224: 1.56 225: 2.00 IR intensities (km·mol⁻¹) 1: 3.51 2: 9.27 3: 7.95 4: 8.66 5: 3.49 6: 4.40 7: 38.26 8: 1.76 9: 12.51 10: 5.66 11: 12.70 12: 19.32 13: 20.89 14: 4.90 15: 8.13 16: 3.25 17: 8.11 18: 11.71 19: 3.50 20: 12.76 21: 1.23 22: 27.05 23: 52.28 24: 4.05 25: 34.22 26: 14.27 27: 2.34 28: 13.17 29: 31.89 30: 39.31 31: 18.92 32: 6.38 33: 14.18 34: 15.28 35: 9.78 36: 37.12 37: 27.50 38: 20.09 39: 3.82 40: 24.79 41: 27.79 42: 11.25 43: 32.14 44: 6.57 45: 3.94 46: 29.91 47: 30.86 48: 9.98 49: 43.30 50: 5.63 51: 30.29 52: 22.73 53: 29.81 54: 50.25 55: 11.25 56: 9.89 57: 93.98 58: 38.45 59: 25.39 60: 11.57 61:169.77 62: 73.67 63: 9.70 64: 21.87 65: 9.18 66:176.34 67: 40.97 68: 9.37 69: 34.00 70: 12.90 71: 18.52 72:204.21 73:127.04 74:137.27 75: 42.03 76: 33.13 77: 41.01 78: 32.47 79: 76.48 80:157.04 81:120.88 82: 76.36 83:250.26 84: 46.93 85: 39.35 86: 79.25 87:156.19 88: 17.96 89: 1.69 90: 42.65 91: 89.24 92:178.60 93: 24.19 94: 81.43 95: 85.20 96: 54.29 97: 97.57 98:304.62 99: 67.47 100: 73.62 101: 37.62 102: 76.74 103: 33.42 104:113.18 105: 22.53 106: 26.91 107: 8.73 108: 66.49 109: 35.11 110:137.18 111:136.24 112:109.69 113: 42.54 114: 1.33 115: 9.49 116: 0.29 117: 42.11 118:376.98 119: 9.83 120:155.59 121:****** 122: 22.47 123: 12.39 124:215.34 125: 55.45 126:341.98 127: 26.71 128: 33.98 129:174.40 130: 96.45 131: 39.32 132:320.77 133:330.88 134: 16.49 135:154.39 136: 24.43 137:153.87 138:200.62 139:360.29 140: 74.19 141:156.94 142: 18.28 143: 36.97 144: 26.85 145: 69.34 146:129.79 147: 47.55 148: 98.78 149: 28.78 150: 21.70 151:137.91 152: 16.68 153:171.27 154:131.28 155: 86.68 156: 6.10 157:164.09 158:272.50 159: 39.95 160: 76.26 161: 0.76 162: 42.83 163:161.52 164:504.22 165:146.86 166: 60.11 167: 74.11 168: 0.69 169:485.42 170:197.85 171:811.93 172: 93.23 173: 78.49 174: 13.77 175:380.00 176: 3.35 177: 3.51 178: 44.83 179:304.15 180: 80.52 181: 71.91 182: 25.05 183: 34.20 184: 42.75 185:122.66 186: 82.12 187: 23.39 188:150.26 189: 14.78 190: 33.10 191: 34.92 192: 46.99 193: 20.96 194:****** 195:****** 196:****** 197: 12.39 198: 6.03 199:202.32 200: 6.48 201: 11.34 202: 14.02 203: 34.47 204: 65.79 205: 12.71 206: 1.95 207:222.48 208: 44.85 209: 9.86 210:109.47 211: 34.98 212:134.42 213: 80.37 214: 80.91 215: 62.55 216: 55.14 217: 7.32 218: 18.59 219: 48.34 220:102.26 221: 36.03 222: 33.17 223: 98.41 224:173.54 225: 14.83 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 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 219 : : # 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 7.83 -2.53341 ( 0.06%) -1.60572 ( 99.94%) -1.60627 2 19.82 -1.98344 ( 2.41%) -1.33069 ( 97.59%) -1.34641 3 26.19 -1.81848 ( 7.00%) -1.24813 ( 93.00%) -1.28804 4 33.17 -1.67870 ( 16.22%) -1.17813 ( 83.78%) -1.25933 5 39.88 -1.56983 ( 28.80%) -1.12356 ( 71.20%) -1.25210 6 47.94 -1.46112 ( 45.80%) -1.06900 ( 54.20%) -1.24860 7 53.61 -1.39520 ( 56.93%) -1.03588 ( 43.07%) -1.24044 8 57.15 -1.35758 ( 63.05%) -1.01696 ( 36.95%) -1.23173 9 59.69 -1.33194 ( 67.01%) -1.00406 ( 32.99%) -1.22377 10 65.60 -1.27643 ( 74.77%) -0.97609 ( 25.23%) -1.20065 11 71.62 -1.22490 ( 80.81%) -0.95009 ( 19.19%) -1.17215 12 76.42 -1.18688 ( 84.51%) -0.93087 ( 15.49%) -1.14723 13 81.02 -1.15262 ( 87.33%) -0.91354 ( 12.67%) -1.12234 14 84.33 -1.12922 ( 89.00%) -0.90168 ( 11.00%) -1.10419 15 91.60 -1.08096 ( 91.85%) -0.87719 ( 8.15%) -1.06434 16 111.13 -0.96873 ( 96.06%) -0.81995 ( 3.94%) -0.96287 17 132.96 -0.86545 ( 98.04%) -0.76681 ( 1.96%) -0.86351 18 136.50 -0.85042 ( 98.23%) -0.75903 ( 1.77%) -0.84881 19 139.87 -0.83650 ( 98.39%) -0.75180 ( 1.61%) -0.83514 20 145.48 -0.81409 ( 98.62%) -0.74015 ( 1.38%) -0.81307 21 151.37 -0.79156 ( 98.82%) -0.72839 ( 1.18%) -0.79081 22 158.90 -0.76410 ( 99.03%) -0.71401 ( 0.97%) -0.76362 23 164.40 -0.74493 ( 99.15%) -0.70393 ( 0.85%) -0.74458 24 174.01 -0.71309 ( 99.32%) -0.68711 ( 0.68%) -0.71292 25 179.36 -0.69621 ( 99.40%) -0.67814 ( 0.60%) -0.69610 26 188.02 -0.67003 ( 99.50%) -0.66417 ( 0.50%) -0.67000 27 192.26 -0.65769 ( 99.54%) -0.65756 ( 0.46%) -0.65769 28 200.64 -0.63423 ( 99.62%) -0.64492 ( 0.38%) -0.63427 29 211.02 -0.60669 ( 99.69%) -0.62998 ( 0.31%) -0.60676 30 217.95 -0.58915 ( 99.72%) -0.62040 ( 0.28%) -0.58924 31 224.00 -0.57439 ( 99.75%) -0.61229 ( 0.25%) -0.57448 32 226.50 -0.56842 ( 99.76%) -0.60900 ( 0.24%) -0.56851 33 233.94 -0.55113 ( 99.79%) -0.59943 ( 0.21%) -0.55123 34 242.56 -0.53190 ( 99.82%) -0.58871 ( 0.18%) -0.53200 35 260.62 -0.49423 ( 99.86%) -0.56745 ( 0.14%) -0.49433 36 270.01 -0.47589 ( 99.88%) -0.55695 ( 0.12%) -0.47598 37 280.89 -0.45564 ( 99.90%) -0.54525 ( 0.10%) -0.45573 38 286.79 -0.44508 ( 99.91%) -0.53909 ( 0.09%) -0.44517 39 291.91 -0.43614 ( 99.91%) -0.53385 ( 0.09%) -0.43623 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.241E+19 24984.345 153.494 155.551 ROT 0.470E+08 888.752 2.981 38.085 INT 0.113E+27 25873.097 156.475 193.637 TR 0.205E+29 1481.254 4.968 45.766 TOT 27354.3513 161.4435 239.4025 1001.6600 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.435919E-01 0.589739E+00 0.113748E+00 0.475991E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -133.001882721378 Eh :: ::.................................................:: :: total energy -133.477873510166 Eh :: :: zero point energy 0.546146701477 Eh :: :: G(RRHO) w/o ZPVE -0.070155912689 Eh :: :: G(RRHO) contrib. 0.475990788788 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -133.477873510166 Eh | | TOTAL ENTHALPY -132.888134875168 Eh | | TOTAL FREE ENERGY -133.001882721378 Eh | | GRADIENT NORM 0.000487953148 Eh/α | | HOMO-LUMO GAP 0.382791558848 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:37:13.043 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 28.569 sec * cpu-time: 0 d, 0 h, 5 min, 36.074 sec * ratio c/w: 11.764 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.313 sec * cpu-time: 0 d, 0 h, 0 min, 3.656 sec * ratio c/w: 11.694 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.264 sec * cpu-time: 0 d, 0 h, 2 min, 38.924 sec * ratio c/w: 11.981 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 14.651 sec * cpu-time: 0 d, 0 h, 2 min, 50.919 sec * ratio c/w: 11.666 speedup