----------------------------------------------------------- | ===================== | | 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 12:36:04.879 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node313 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 234 : : # atomic orbitals 230 : : # shells 124 : : # electrons 235 : : 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 -131.4335814 -0.131434E+03 0.659E+00 0.67 0.0 T 2 -130.1420832 0.129150E+01 0.836E+00 0.11 1.0 T 3 -132.4375150 -0.229543E+01 0.293E+00 0.31 1.0 T 4 -132.4880542 -0.505392E-01 0.273E+00 0.46 1.0 T 5 -132.5659436 -0.778895E-01 0.241E+00 0.34 1.0 T 6 -132.4976818 0.682619E-01 0.143E+00 0.13 1.0 T 7 -132.5798500 -0.821682E-01 0.128E+00 0.41 1.0 T 8 -132.5856447 -0.579478E-02 0.702E-01 0.43 1.0 T 9 -132.6024672 -0.168225E-01 0.427E-01 0.31 1.0 T 10 -132.6038164 -0.134917E-02 0.217E-01 0.29 1.0 T 11 -132.6049519 -0.113551E-02 0.578E-02 0.33 1.0 T 12 -132.6048181 0.133793E-03 0.112E-01 0.33 1.0 T 13 -132.6050412 -0.223070E-03 0.390E-02 0.32 1.0 T 14 -132.6050717 -0.305115E-04 0.221E-02 0.32 1.0 T 15 -132.6050591 0.125366E-04 0.324E-02 0.32 1.0 T 16 -132.6050810 -0.219032E-04 0.110E-02 0.32 1.0 T 17 -132.6050805 0.522099E-06 0.104E-02 0.32 1.1 T 18 -132.6050846 -0.412765E-05 0.338E-03 0.32 3.4 T 19 -132.6050846 0.128812E-07 0.308E-03 0.32 3.8 T 20 -132.6050846 0.363625E-07 0.293E-03 0.32 3.9 T 21 -132.6050850 -0.417052E-06 0.115E-03 0.32 10.0 T 22 -132.6050850 0.153487E-07 0.153E-03 0.32 7.6 T 23 -132.6050850 -0.498632E-07 0.595E-04 0.32 19.4 T 24 -132.6050850 -0.568537E-08 0.420E-04 0.32 27.5 T *** convergence criteria satisfied after 24 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0725474 -29.1855 ... ... ... ... 112 2.0000 -0.4087751 -11.1233 113 2.0000 -0.3995115 -10.8713 114 2.0000 -0.3857161 -10.4959 115 2.0000 -0.3738129 -10.1720 116 2.0000 -0.3713242 -10.1042 117 1.9992 -0.3553520 -9.6696 118 0.9988 -0.3418535 -9.3023 (HOMO) 119 0.0019 -0.3300397 -8.9808 (LUMO) 120 0.0001 -0.3270553 -8.8996 121 -0.3014026 -8.2016 122 -0.2524878 -6.8705 123 -0.2429752 -6.6117 ... ... ... 230 1.8051630 49.1210 ------------------------------------------------------------- HL-Gap 0.0118138 Eh 0.3215 eV Fermi-level -0.3422847 Eh -9.3140 eV SCC (total) 0 d, 0 h, 0 min, 0.267 sec SCC setup ... 0 min, 0.003 sec ( 1.052%) Dispersion ... 0 min, 0.002 sec ( 0.660%) classical contributions ... 0 min, 0.000 sec ( 0.062%) integral evaluation ... 0 min, 0.010 sec ( 3.758%) iterations ... 0 min, 0.221 sec ( 82.978%) molecular gradient ... 0 min, 0.029 sec ( 11.018%) printout ... 0 min, 0.001 sec ( 0.454%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.061030251230 Eh :: :: total w/o Gsasa/hb -131.026999617500 Eh :: :: gradient norm 0.080149132861 Eh/a0 :: :: HOMO-LUMO gap 0.321470314927 eV :: ::.................................................:: :: SCC energy -132.605085048026 Eh :: :: -> isotropic ES 0.207961286923 Eh :: :: -> anisotropic ES -0.003722089708 Eh :: :: -> anisotropic XC 0.059690721832 Eh :: :: -> dispersion -0.138098551466 Eh :: :: -> Gsolv -0.077362318382 Eh :: :: -> Gelec -0.043331684652 Eh :: :: -> Gsasa -0.038554513602 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.536032151833 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 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 1.0010726860906975E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010115 0.010188 0.010530 0.010611 0.010700 0.010962 0.011346 0.011360 0.011844 0.012201 0.012329 Highest eigenvalues 2.053966 2.067077 2.111230 2.165817 2.204664 2.217318 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -132.6050850 -0.132605E+03 0.266E-04 0.32 0.0 T 2 -132.6050850 0.156498E-07 0.998E-04 0.32 11.6 T 3 -132.6050851 -0.170296E-07 0.132E-04 0.32 87.6 T SCC iter. ... 0 min, 0.029 sec gradient ... 0 min, 0.029 sec * total energy : -131.0610303 Eh change -0.3024894E-08 Eh gradient norm : 0.0801481 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4242787 α lambda -0.2012094E-01 maximum displ.: 0.1400769 α in ANC's #53, #23, #29, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -132.6789490 -0.132679E+03 0.573E-01 0.28 0.0 T 2 -132.5507233 0.128226E+00 0.289E+00 0.57 1.0 T 3 -132.6802156 -0.129492E+00 0.406E-01 0.36 1.0 T 4 -132.6865440 -0.632849E-02 0.290E-01 0.29 1.0 T 5 -132.6848170 0.172704E-02 0.318E-01 0.29 1.0 T 6 -132.6882176 -0.340059E-02 0.489E-02 0.31 1.0 T 7 -132.6882412 -0.236071E-04 0.289E-02 0.31 1.0 T 8 -132.6882523 -0.110868E-04 0.175E-02 0.31 1.0 T 9 -132.6882562 -0.395561E-05 0.144E-02 0.31 1.0 T 10 -132.6882592 -0.299398E-05 0.922E-03 0.31 1.3 T 11 -132.6882607 -0.146639E-05 0.591E-03 0.31 2.0 T 12 -132.6882610 -0.282648E-06 0.520E-03 0.31 2.2 T 13 -132.6882616 -0.582885E-06 0.386E-03 0.31 3.0 T 14 -132.6882622 -0.606321E-06 0.989E-04 0.31 11.7 T 15 -132.6882622 -0.310812E-07 0.704E-04 0.31 16.4 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.029 sec * total energy : -131.0751277 Eh change -0.1409746E-01 Eh gradient norm : 0.0423497 Eh/α predicted -0.1187315E-01 ( -15.78%) displ. norm : 0.5080549 α lambda -0.9559131E-02 maximum displ.: 0.2169779 α in ANC's #23, #53, #28, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -132.7324891 -0.132732E+03 0.358E-01 0.31 0.0 T 2 -132.6748406 0.576485E-01 0.167E+00 0.51 1.0 T 3 -132.7320882 -0.572476E-01 0.379E-01 0.37 1.0 T 4 -132.7381695 -0.608130E-02 0.962E-02 0.33 1.0 T 5 -132.7371930 0.976527E-03 0.165E-01 0.31 1.0 T 6 -132.7381747 -0.981769E-03 0.369E-02 0.33 1.0 T 7 -132.7382106 -0.359152E-04 0.240E-02 0.33 1.0 T 8 -132.7382201 -0.948906E-05 0.136E-02 0.33 1.0 T 9 -132.7382217 -0.151624E-05 0.110E-02 0.33 1.0 T 10 -132.7382222 -0.564825E-06 0.103E-02 0.33 1.1 T 11 -132.7382256 -0.339101E-05 0.589E-03 0.33 2.0 T 12 -132.7382261 -0.528777E-06 0.348E-03 0.33 3.3 T 13 -132.7382261 0.441369E-08 0.369E-03 0.33 3.1 T 14 -132.7382265 -0.400942E-06 0.125E-03 0.33 9.2 T 15 -132.7382265 0.877264E-09 0.878E-04 0.33 13.2 T 16 -132.7382265 -0.134944E-07 0.469E-04 0.33 24.6 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.029 sec * total energy : -131.0809643 Eh change -0.5836561E-02 Eh gradient norm : 0.0191815 Eh/α predicted -0.6013271E-02 ( 3.03%) displ. norm : 0.4433202 α lambda -0.3463696E-02 maximum displ.: 0.1548015 α in ANC's #23, #14, #28, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -132.7390611 -0.132739E+03 0.402E-01 0.31 0.0 T 2 -132.6738009 0.652602E-01 0.194E+00 0.48 1.0 T 3 -132.7402682 -0.664673E-01 0.287E-01 0.36 1.0 T 4 -132.7442129 -0.394464E-02 0.151E-01 0.32 1.0 T 5 -132.7443262 -0.113308E-03 0.106E-01 0.32 1.0 T 6 -132.7446161 -0.289895E-03 0.271E-02 0.33 1.0 T 7 -132.7446171 -0.105542E-05 0.189E-02 0.33 1.0 T 8 -132.7446283 -0.112235E-04 0.693E-03 0.33 1.7 T 9 -132.7446288 -0.431758E-06 0.592E-03 0.33 1.9 T 10 -132.7446293 -0.506402E-06 0.409E-03 0.33 2.8 T 11 -132.7446296 -0.311436E-06 0.274E-03 0.33 4.2 T 12 -132.7446297 -0.135231E-06 0.176E-03 0.33 6.6 T 13 -132.7446297 -0.752607E-08 0.191E-03 0.33 6.1 T 14 -132.7446299 -0.135591E-06 0.696E-04 0.33 16.6 T 15 -132.7446299 -0.153861E-07 0.430E-04 0.33 26.9 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.029 sec * total energy : -131.0830713 Eh change -0.2106992E-02 Eh gradient norm : 0.0168234 Eh/α predicted -0.2072569E-02 ( -1.63%) displ. norm : 0.4409158 α lambda -0.2145733E-02 maximum displ.: 0.1550431 α in ANC's #4, #14, #9, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -132.7365035 -0.132737E+03 0.315E-01 0.32 0.0 T 2 -132.7005460 0.359575E-01 0.142E+00 0.42 1.0 T 3 -132.7381121 -0.375662E-01 0.157E-01 0.35 1.0 T 4 -132.7391384 -0.102629E-02 0.118E-01 0.33 1.0 T 5 -132.7394790 -0.340636E-03 0.713E-02 0.33 1.0 T 6 -132.7395561 -0.770757E-04 0.167E-02 0.34 1.0 T 7 -132.7395589 -0.276185E-05 0.871E-03 0.33 1.3 T 8 -132.7395610 -0.210824E-05 0.442E-03 0.33 2.6 T 9 -132.7395612 -0.248418E-06 0.241E-03 0.33 4.8 T 10 -132.7395613 -0.458884E-07 0.214E-03 0.33 5.4 T 11 -132.7395614 -0.697249E-07 0.172E-03 0.33 6.7 T 12 -132.7395614 -0.442253E-07 0.919E-04 0.33 12.6 T 13 -132.7395614 -0.101905E-07 0.873E-04 0.33 13.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.029 sec * total energy : -131.0845021 Eh change -0.1430844E-02 Eh gradient norm : 0.0130504 Eh/α predicted -0.1281451E-02 ( -10.44%) displ. norm : 0.4537114 α lambda -0.1447941E-02 maximum displ.: 0.1757376 α in ANC's #9, #14, #4, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -132.7323670 -0.132732E+03 0.216E-01 0.34 0.0 T 2 -132.7196433 0.127237E-01 0.849E-01 0.37 1.0 T 3 -132.7332660 -0.136227E-01 0.942E-02 0.34 1.0 T 4 -132.7333840 -0.118019E-03 0.666E-02 0.34 1.0 T 5 -132.7334529 -0.689341E-04 0.279E-02 0.34 1.0 T 6 -132.7334860 -0.331454E-04 0.921E-03 0.34 1.3 T 7 -132.7334881 -0.209750E-05 0.741E-03 0.34 1.6 T 8 -132.7334897 -0.155253E-05 0.324E-03 0.34 3.6 T 9 -132.7334898 -0.132274E-06 0.253E-03 0.34 4.6 T 10 -132.7334900 -0.167765E-06 0.197E-03 0.34 5.9 T 11 -132.7334900 -0.405963E-07 0.140E-03 0.34 8.2 T 12 -132.7334901 -0.256497E-07 0.891E-04 0.34 13.0 T 13 -132.7334901 -0.125340E-07 0.571E-04 0.34 20.2 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.029 sec * total energy : -131.0855516 Eh change -0.1049503E-02 Eh gradient norm : 0.0105737 Eh/α predicted -0.8730023E-03 ( -16.82%) displ. norm : 0.5238012 α lambda -0.1260998E-02 maximum displ.: 0.2272738 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -132.7316460 -0.132732E+03 0.238E-01 0.35 0.0 T 2 -132.7181747 0.134713E-01 0.895E-01 0.36 1.0 T 3 -132.7327672 -0.145925E-01 0.896E-02 0.34 1.0 T 4 -132.7328228 -0.555994E-04 0.700E-02 0.34 1.0 T 5 -132.7328973 -0.745969E-04 0.310E-02 0.35 1.0 T 6 -132.7329075 -0.101285E-04 0.172E-02 0.34 1.0 T 7 -132.7329184 -0.109258E-04 0.742E-03 0.34 1.6 T 8 -132.7329207 -0.226283E-05 0.347E-03 0.34 3.3 T 9 -132.7329209 -0.202347E-06 0.275E-03 0.34 4.2 T 10 -132.7329210 -0.136480E-06 0.174E-03 0.34 6.6 T 11 -132.7329211 -0.642993E-07 0.106E-03 0.34 10.9 T 12 -132.7329211 -0.646338E-09 0.107E-03 0.34 10.8 T 13 -132.7329211 -0.349221E-07 0.545E-04 0.34 21.2 T 14 -132.7329211 -0.360478E-08 0.381E-04 0.34 30.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.029 sec * total energy : -131.0865041 Eh change -0.9524432E-03 Eh gradient norm : 0.0108224 Eh/α predicted -0.8034886E-03 ( -15.64%) displ. norm : 0.5509307 α lambda -0.1123774E-02 maximum displ.: 0.2499231 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -132.7339294 -0.132734E+03 0.181E-01 0.36 0.0 T 2 -132.7258397 0.808969E-02 0.639E-01 0.35 1.0 T 3 -132.7346558 -0.881610E-02 0.721E-02 0.34 1.0 T 4 -132.7345694 0.864296E-04 0.828E-02 0.35 1.0 T 5 -132.7348072 -0.237781E-03 0.240E-02 0.35 1.0 T 6 -132.7348209 -0.137758E-04 0.124E-02 0.35 1.0 T 7 -132.7348232 -0.230922E-05 0.583E-03 0.35 2.0 T 8 -132.7348244 -0.113706E-05 0.313E-03 0.35 3.7 T 9 -132.7348245 -0.127334E-06 0.262E-03 0.35 4.4 T 10 -132.7348246 -0.115555E-06 0.151E-03 0.35 7.7 T 11 -132.7348247 -0.490029E-07 0.100E-03 0.35 11.5 T 12 -132.7348247 -0.130391E-07 0.970E-04 0.35 11.9 T 13 -132.7348247 -0.212693E-07 0.495E-04 0.35 23.3 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.030 sec * total energy : -131.0873992 Eh change -0.8950969E-03 Eh gradient norm : 0.0105773 Eh/α predicted -0.7324393E-03 ( -18.17%) displ. norm : 0.5985978 α lambda -0.1115017E-02 maximum displ.: 0.2891419 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -132.7371987 -0.132737E+03 0.155E-01 0.36 0.0 T 2 -132.7309796 0.621910E-02 0.526E-01 0.35 1.0 T 3 -132.7377604 -0.678082E-02 0.700E-02 0.34 1.0 T 4 -132.7374941 0.266288E-03 0.956E-02 0.35 1.0 T 5 -132.7379693 -0.475130E-03 0.280E-02 0.35 1.0 T 6 -132.7379845 -0.152466E-04 0.145E-02 0.35 1.0 T 7 -132.7379855 -0.101422E-05 0.586E-03 0.35 2.0 T 8 -132.7379862 -0.695402E-06 0.422E-03 0.35 2.7 T 9 -132.7379864 -0.186846E-06 0.350E-03 0.35 3.3 T 10 -132.7379866 -0.167161E-06 0.208E-03 0.35 5.5 T 11 -132.7379867 -0.116743E-06 0.141E-03 0.35 8.2 T 12 -132.7379867 -0.275543E-07 0.125E-03 0.35 9.2 T 13 -132.7379867 -0.204671E-07 0.424E-04 0.35 27.2 T 14 -132.7379867 -0.431169E-08 0.272E-04 0.35 42.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.029 sec * total energy : -131.0882424 Eh change -0.8432633E-03 Eh gradient norm : 0.0100368 Eh/α predicted -0.7572872E-03 ( -10.20%) displ. norm : 0.5630322 α lambda -0.8969446E-03 maximum displ.: 0.2903299 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -132.7413545 -0.132741E+03 0.127E-01 0.35 0.0 T 2 -132.7384041 0.295043E-02 0.353E-01 0.36 1.0 T 3 -132.7417049 -0.330078E-02 0.604E-02 0.35 1.0 T 4 -132.7414056 0.299328E-03 0.880E-02 0.35 1.0 T 5 -132.7417546 -0.348996E-03 0.298E-02 0.35 1.0 T 6 -132.7417884 -0.338619E-04 0.929E-03 0.35 1.2 T 7 -132.7417891 -0.722323E-06 0.393E-03 0.35 2.9 T 8 -132.7417894 -0.293802E-06 0.256E-03 0.35 4.5 T 9 -132.7417895 -0.105063E-06 0.192E-03 0.35 6.0 T 10 -132.7417896 -0.243892E-07 0.124E-03 0.35 9.3 T 11 -132.7417896 -0.431403E-07 0.868E-04 0.35 13.3 T 12 -132.7417896 -0.619332E-08 0.979E-04 0.35 11.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.029 sec * total energy : -131.0888935 Eh change -0.6510974E-03 Eh gradient norm : 0.0074700 Eh/α predicted -0.5906426E-03 ( -9.29%) displ. norm : 0.5529694 α lambda -0.6632660E-03 maximum displ.: 0.2968610 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -132.7393070 -0.132739E+03 0.130E-01 0.36 0.0 T 2 -132.7356164 0.369056E-02 0.371E-01 0.36 1.0 T 3 -132.7397820 -0.416560E-02 0.700E-02 0.35 1.0 T 4 -132.7397247 0.573086E-04 0.719E-02 0.35 1.0 T 5 -132.7399484 -0.223668E-03 0.330E-02 0.36 1.0 T 6 -132.7399820 -0.336017E-04 0.129E-02 0.36 1.0 T 7 -132.7399846 -0.260794E-05 0.410E-03 0.35 2.8 T 8 -132.7399851 -0.517997E-06 0.273E-03 0.36 4.2 T 9 -132.7399852 -0.102893E-06 0.204E-03 0.36 5.7 T 10 -132.7399852 -0.237953E-07 0.129E-03 0.36 9.0 T 11 -132.7399853 -0.434682E-07 0.846E-04 0.36 13.6 T 12 -132.7399853 -0.817508E-08 0.841E-04 0.36 13.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.029 sec * total energy : -131.0893584 Eh change -0.4648968E-03 Eh gradient norm : 0.0098143 Eh/α predicted -0.4330410E-03 ( -6.85%) displ. norm : 0.4298007 α lambda -0.5200338E-03 maximum displ.: 0.2397032 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -132.7420476 -0.132742E+03 0.879E-02 0.35 0.0 T 2 -132.7413035 0.744123E-03 0.171E-01 0.37 1.0 T 3 -132.7422089 -0.905458E-03 0.488E-02 0.35 1.0 T 4 -132.7420761 0.132767E-03 0.526E-02 0.35 1.0 T 5 -132.7422130 -0.136849E-03 0.170E-02 0.35 1.0 T 6 -132.7422202 -0.718284E-05 0.945E-03 0.35 1.2 T 7 -132.7422214 -0.122650E-05 0.252E-03 0.35 4.6 T 8 -132.7422214 -0.315045E-07 0.212E-03 0.35 5.4 T 9 -132.7422215 -0.763216E-07 0.156E-03 0.35 7.4 T 10 -132.7422216 -0.434933E-07 0.106E-03 0.35 10.9 T 11 -132.7422216 -0.274108E-07 0.906E-04 0.35 12.7 T 12 -132.7422216 -0.136065E-07 0.514E-04 0.35 22.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.029 sec * total energy : -131.0897241 Eh change -0.3657098E-03 Eh gradient norm : 0.0079388 Eh/α predicted -0.3080498E-03 ( -15.77%) displ. norm : 0.4318151 α lambda -0.4274609E-03 maximum displ.: 0.2539732 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -132.7403136 -0.132740E+03 0.963E-02 0.36 0.0 T 2 -132.7393121 0.100151E-02 0.188E-01 0.36 1.0 T 3 -132.7405387 -0.122667E-02 0.563E-02 0.35 1.0 T 4 -132.7404243 0.114408E-03 0.490E-02 0.35 1.0 T 5 -132.7405417 -0.117374E-03 0.148E-02 0.36 1.0 T 6 -132.7405537 -0.119613E-04 0.599E-03 0.35 1.9 T 7 -132.7405544 -0.772359E-06 0.298E-03 0.36 3.9 T 8 -132.7405545 -0.504784E-07 0.160E-03 0.36 7.2 T 9 -132.7405545 -0.118375E-07 0.156E-03 0.36 7.4 T 10 -132.7405545 -0.382164E-07 0.875E-04 0.36 13.2 T 11 -132.7405546 -0.172272E-07 0.672E-04 0.36 17.2 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.029 sec * total energy : -131.0900438 Eh change -0.3197034E-03 Eh gradient norm : 0.0062744 Eh/α predicted -0.2535844E-03 ( -20.68%) displ. norm : 0.3932793 α lambda -0.3556244E-03 maximum displ.: 0.2311208 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -132.7408639 -0.132741E+03 0.899E-02 0.35 0.0 T 2 -132.7403075 0.556336E-03 0.137E-01 0.36 1.0 T 3 -132.7409849 -0.677372E-03 0.638E-02 0.35 1.0 T 4 -132.7409475 0.373890E-04 0.450E-02 0.35 1.0 T 5 -132.7410056 -0.580445E-04 0.158E-02 0.36 1.0 T 6 -132.7410121 -0.655135E-05 0.689E-03 0.35 1.7 T 7 -132.7410130 -0.923306E-06 0.240E-03 0.35 4.8 T 8 -132.7410132 -0.128269E-06 0.176E-03 0.35 6.6 T 9 -132.7410132 -0.466958E-07 0.160E-03 0.35 7.2 T 10 -132.7410132 -0.246553E-07 0.907E-04 0.35 12.7 T 11 -132.7410132 -0.172401E-07 0.749E-04 0.35 15.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.029 sec * total energy : -131.0903047 Eh change -0.2609097E-03 Eh gradient norm : 0.0050130 Eh/α predicted -0.2053164E-03 ( -21.31%) displ. norm : 0.3655480 α lambda -0.2583816E-03 maximum displ.: 0.2204048 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -132.7392884 -0.132739E+03 0.810E-02 0.35 0.0 T 2 -132.7389411 0.347360E-03 0.974E-02 0.36 1.0 T 3 -132.7393194 -0.378334E-03 0.705E-02 0.35 1.0 T 4 -132.7393531 -0.336879E-04 0.410E-02 0.35 1.0 T 5 -132.7393916 -0.385318E-04 0.130E-02 0.35 1.0 T 6 -132.7393961 -0.452449E-05 0.651E-03 0.35 1.8 T 7 -132.7393967 -0.581367E-06 0.244E-03 0.35 4.7 T 8 -132.7393969 -0.145135E-06 0.171E-03 0.35 6.8 T 9 -132.7393969 -0.427015E-07 0.169E-03 0.35 6.9 T 10 -132.7393969 -0.246730E-07 0.872E-04 0.35 13.2 T 11 -132.7393969 -0.155554E-07 0.648E-04 0.35 17.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.030 sec * total energy : -131.0904905 Eh change -0.1857701E-03 Eh gradient norm : 0.0054577 Eh/α predicted -0.1464594E-03 ( -21.16%) displ. norm : 0.3220585 α lambda -0.2087391E-03 maximum displ.: 0.1974716 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -132.7411489 -0.132741E+03 0.744E-02 0.35 0.0 T 2 -132.7409641 0.184853E-03 0.958E-02 0.36 1.0 T 3 -132.7411867 -0.222654E-03 0.485E-02 0.35 1.0 T 4 -132.7412052 -0.184739E-04 0.411E-02 0.35 1.0 T 5 -132.7412099 -0.472038E-05 0.972E-03 0.35 1.2 T 6 -132.7412122 -0.230499E-05 0.573E-03 0.35 2.0 T 7 -132.7412126 -0.313718E-06 0.222E-03 0.35 5.2 T 8 -132.7412126 -0.492536E-07 0.169E-03 0.35 6.8 T 9 -132.7412126 -0.414462E-07 0.172E-03 0.35 6.7 T 10 -132.7412127 -0.601478E-07 0.964E-04 0.35 12.0 T 11 -132.7412127 -0.249890E-07 0.676E-04 0.35 17.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.029 sec * total energy : -131.0906425 Eh change -0.1520343E-03 Eh gradient norm : 0.0049201 Eh/α predicted -0.1151963E-03 ( -24.23%) displ. norm : 0.3473244 α lambda -0.2061739E-03 maximum displ.: 0.2199055 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -132.7406071 -0.132741E+03 0.761E-02 0.34 0.0 T 2 -132.7403973 0.209776E-03 0.837E-02 0.35 1.0 T 3 -132.7406271 -0.229751E-03 0.518E-02 0.34 1.0 T 4 -132.7406851 -0.580204E-04 0.423E-02 0.34 1.0 T 5 -132.7406876 -0.251144E-05 0.102E-02 0.34 1.1 T 6 -132.7406912 -0.358472E-05 0.706E-03 0.34 1.6 T 7 -132.7406915 -0.346202E-06 0.239E-03 0.34 4.8 T 8 -132.7406916 -0.898103E-07 0.169E-03 0.34 6.8 T 9 -132.7406916 -0.291187E-07 0.176E-03 0.34 6.6 T 10 -132.7406917 -0.583410E-07 0.878E-04 0.34 13.1 T 11 -132.7406917 -0.142536E-07 0.598E-04 0.34 19.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.029 sec * total energy : -131.0908144 Eh change -0.1718873E-03 Eh gradient norm : 0.0046713 Eh/α predicted -0.1155242E-03 ( -32.79%) displ. norm : 0.4904836 α lambda -0.3292998E-03 maximum displ.: 0.2994563 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -132.7417169 -0.132742E+03 0.112E-01 0.32 0.0 T 2 -132.7412772 0.439700E-03 0.134E-01 0.35 1.0 T 3 -132.7418229 -0.545662E-03 0.651E-02 0.33 1.0 T 4 -132.7418868 -0.639099E-04 0.619E-02 0.34 1.0 T 5 -132.7418988 -0.120365E-04 0.127E-02 0.33 1.0 T 6 -132.7419046 -0.578793E-05 0.106E-02 0.34 1.1 T 7 -132.7419066 -0.194875E-05 0.368E-03 0.34 3.1 T 8 -132.7419068 -0.223145E-06 0.236E-03 0.34 4.9 T 9 -132.7419068 0.188188E-07 0.246E-03 0.34 4.7 T 10 -132.7419070 -0.209851E-06 0.131E-03 0.34 8.8 T 11 -132.7419070 -0.309539E-07 0.867E-04 0.34 13.3 T 12 -132.7419070 0.408320E-08 0.687E-04 0.34 16.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.029 sec * total energy : -131.0911103 Eh change -0.2959084E-03 Eh gradient norm : 0.0066951 Eh/α predicted -0.2042648E-03 ( -30.97%) displ. norm : 0.7361516 α lambda -0.5578471E-03 maximum displ.: 0.4329116 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -132.7404608 -0.132740E+03 0.180E-01 0.30 0.0 T 2 -132.7392120 0.124886E-02 0.222E-01 0.35 1.0 T 3 -132.7407892 -0.157724E-02 0.986E-02 0.31 1.0 T 4 -132.7409344 -0.145228E-03 0.966E-02 0.32 1.0 T 5 -132.7409819 -0.474828E-04 0.188E-02 0.32 1.0 T 6 -132.7409931 -0.112340E-04 0.165E-02 0.32 1.0 T 7 -132.7409989 -0.577523E-05 0.645E-03 0.32 1.8 T 8 -132.7409998 -0.908512E-06 0.381E-03 0.32 3.0 T 9 -132.7409999 -0.313988E-07 0.393E-03 0.32 2.9 T 10 -132.7410004 -0.515402E-06 0.201E-03 0.32 5.8 T 11 -132.7410004 -0.551591E-07 0.144E-03 0.32 8.0 T 12 -132.7410004 -0.195390E-07 0.125E-03 0.32 9.2 T 13 -132.7410005 -0.515147E-07 0.763E-04 0.32 15.1 T 14 -132.7410005 -0.270504E-07 0.251E-04 0.32 46.1 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.029 sec * total energy : -131.0916472 Eh change -0.5369028E-03 Eh gradient norm : 0.0116324 Eh/α predicted -0.4300804E-03 ( -19.90%) displ. norm : 0.8245878 α lambda -0.8490828E-03 maximum displ.: 0.4399230 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -132.7390553 -0.132739E+03 0.225E-01 0.26 0.0 T 2 -132.7361982 0.285710E-02 0.301E-01 0.36 1.0 T 3 -132.7397598 -0.356166E-02 0.128E-01 0.28 1.0 T 4 -132.7400791 -0.319247E-03 0.106E-01 0.30 1.0 T 5 -132.7400970 -0.179219E-04 0.222E-02 0.30 1.0 T 6 -132.7401151 -0.180875E-04 0.169E-02 0.30 1.0 T 7 -132.7401202 -0.513259E-05 0.860E-03 0.30 1.3 T 8 -132.7401215 -0.132141E-05 0.423E-03 0.30 2.7 T 9 -132.7401212 0.357257E-06 0.414E-03 0.30 2.8 T 10 -132.7401220 -0.824461E-06 0.279E-03 0.30 4.1 T 11 -132.7401222 -0.244138E-06 0.174E-03 0.30 6.6 T 12 -132.7401222 0.806048E-08 0.154E-03 0.30 7.5 T 13 -132.7401223 -0.841287E-07 0.917E-04 0.30 12.6 T 14 -132.7401224 -0.497420E-07 0.374E-04 0.30 30.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.029 sec * total energy : -131.0924168 Eh change -0.7695967E-03 Eh gradient norm : 0.0199088 Eh/α predicted -0.7132112E-03 ( -7.33%) displ. norm : 0.6887921 α lambda -0.1184241E-02 maximum displ.: 0.2596214 α in ANC's #21, #8, #10, ... * RMSD in coord.: 0.8269269 α energy gain -0.3138658E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8830071634215932E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010124 0.010323 0.010546 0.010693 0.010801 0.011361 0.011844 0.012066 0.012107 0.012268 0.012568 Highest eigenvalues 2.132653 2.150105 2.152362 2.205273 2.240491 2.312080 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -132.7461010 -0.132746E+03 0.232E-01 0.24 0.0 T 2 -132.7413039 0.479709E-02 0.358E-01 0.35 1.0 T 3 -132.7470833 -0.577937E-02 0.134E-01 0.27 1.0 T 4 -132.7473569 -0.273603E-03 0.103E-01 0.27 1.0 T 5 -132.7473977 -0.408312E-04 0.287E-02 0.28 1.0 T 6 -132.7473811 0.165631E-04 0.312E-02 0.27 1.0 T 7 -132.7474587 -0.775504E-04 0.102E-02 0.28 1.1 T 8 -132.7474615 -0.284537E-05 0.519E-03 0.28 2.2 T 9 -132.7474618 -0.239651E-06 0.456E-03 0.28 2.5 T 10 -132.7474626 -0.785621E-06 0.243E-03 0.28 4.8 T 11 -132.7474626 -0.487604E-07 0.190E-03 0.28 6.1 T 12 -132.7474627 -0.903484E-07 0.142E-03 0.28 8.1 T 13 -132.7474628 -0.749891E-07 0.997E-04 0.28 11.6 T 14 -132.7474628 -0.797885E-08 0.570E-04 0.28 20.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.029 sec * total energy : -131.0932393 Eh change -0.8224443E-03 Eh gradient norm : 0.0259222 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1991858 α lambda -0.1655578E-02 maximum displ.: 0.0937724 α in ANC's #25, #2, #28, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -132.7474555 -0.132747E+03 0.713E-02 0.27 0.0 T 2 -132.7472266 0.228944E-03 0.111E-01 0.28 1.0 T 3 -132.7475313 -0.304753E-03 0.407E-02 0.27 1.0 T 4 -132.7475102 0.211622E-04 0.340E-02 0.27 1.0 T 5 -132.7475257 -0.155809E-04 0.173E-02 0.27 1.0 T 6 -132.7475436 -0.178148E-04 0.106E-02 0.27 1.1 T 7 -132.7475539 -0.103405E-04 0.406E-03 0.27 2.8 T 8 -132.7475540 -0.718380E-07 0.219E-03 0.27 5.3 T 9 -132.7475540 0.810056E-08 0.183E-03 0.27 6.3 T 10 -132.7475541 -0.113623E-06 0.135E-03 0.27 8.6 T 11 -132.7475541 -0.506616E-07 0.843E-04 0.27 13.7 T 12 -132.7475541 -0.123810E-07 0.585E-04 0.27 19.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.029 sec * total energy : -131.0945579 Eh change -0.1318625E-02 Eh gradient norm : 0.0142767 Eh/α predicted -0.8607058E-03 ( -34.73%) displ. norm : 0.4601816 α lambda -0.2263736E-02 maximum displ.: 0.1963676 α in ANC's #25, #2, #28, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -132.7450572 -0.132745E+03 0.166E-01 0.26 0.0 T 2 -132.7412296 0.382757E-02 0.292E-01 0.30 1.0 T 3 -132.7456722 -0.444260E-02 0.988E-02 0.26 1.0 T 4 -132.7458103 -0.138097E-03 0.805E-02 0.27 1.0 T 5 -132.7457945 0.158515E-04 0.374E-02 0.27 1.0 T 6 -132.7458501 -0.556429E-04 0.333E-02 0.27 1.0 T 7 -132.7459361 -0.859512E-04 0.134E-02 0.27 1.0 T 8 -132.7459445 -0.848166E-05 0.570E-03 0.27 2.0 T 9 -132.7459457 -0.120723E-05 0.437E-03 0.27 2.6 T 10 -132.7459460 -0.284779E-06 0.263E-03 0.27 4.4 T 11 -132.7459461 -0.105066E-06 0.171E-03 0.27 6.8 T 12 -132.7459462 -0.451365E-07 0.134E-03 0.27 8.6 T 13 -132.7459462 -0.353529E-08 0.123E-03 0.27 9.4 T 14 -132.7459462 -0.524306E-07 0.510E-04 0.27 22.6 T 15 -132.7459463 -0.153951E-07 0.233E-04 0.27 49.6 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.029 sec * total energy : -131.0962545 Eh change -0.1696579E-02 Eh gradient norm : 0.0175303 Eh/α predicted -0.1371560E-02 ( -19.16%) displ. norm : 0.5801223 α lambda -0.2074820E-02 maximum displ.: 0.2343115 α in ANC's #25, #28, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -132.7416368 -0.132742E+03 0.232E-01 0.25 0.0 T 2 -132.7239471 0.176897E-01 0.457E-01 0.37 1.0 T 3 -132.7438674 -0.199203E-01 0.165E-01 0.27 1.0 T 4 -132.7444062 -0.538779E-03 0.993E-02 0.27 1.0 T 5 -132.7443509 0.552352E-04 0.594E-02 0.27 1.0 T 6 -132.7444928 -0.141842E-03 0.475E-02 0.27 1.0 T 7 -132.7446216 -0.128787E-03 0.280E-02 0.28 1.0 T 8 -132.7446761 -0.545381E-04 0.725E-03 0.27 1.6 T 9 -132.7446769 -0.794421E-06 0.535E-03 0.28 2.2 T 10 -132.7446772 -0.341824E-06 0.305E-03 0.28 3.8 T 11 -132.7446774 -0.120597E-06 0.209E-03 0.28 5.5 T 12 -132.7446774 -0.703228E-07 0.184E-03 0.28 6.3 T 13 -132.7446775 -0.567921E-07 0.131E-03 0.28 8.8 T 14 -132.7446775 -0.188611E-07 0.686E-04 0.28 16.8 T 15 -132.7446775 -0.239408E-07 0.311E-04 0.28 37.1 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.029 sec * total energy : -131.0980309 Eh change -0.1776395E-02 Eh gradient norm : 0.0265300 Eh/α predicted -0.1386545E-02 ( -21.95%) displ. norm : 0.7244599 α lambda -0.2768985E-02 maximum displ.: 0.2992761 α in ANC's #28, #25, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -132.7373662 -0.132737E+03 0.316E-01 0.27 0.0 T 2 -132.6820365 0.553297E-01 0.755E-01 0.47 1.0 T 3 -132.7444546 -0.624181E-01 0.200E-01 0.30 1.0 T 4 -132.7438931 0.561480E-03 0.142E-01 0.29 1.0 T 5 -132.7445415 -0.648388E-03 0.834E-02 0.29 1.0 T 6 -132.7448797 -0.338164E-03 0.574E-02 0.30 1.0 T 7 -132.7450031 -0.123456E-03 0.444E-02 0.30 1.0 T 8 -132.7451298 -0.126644E-03 0.983E-03 0.30 1.2 T 9 -132.7451312 -0.144655E-05 0.803E-03 0.30 1.4 T 10 -132.7451330 -0.182869E-05 0.462E-03 0.30 2.5 T 11 -132.7451331 -0.649950E-07 0.348E-03 0.30 3.3 T 12 -132.7451335 -0.422940E-06 0.253E-03 0.30 4.6 T 13 -132.7451336 -0.922181E-07 0.190E-03 0.30 6.1 T 14 -132.7451336 -0.124553E-07 0.121E-03 0.30 9.5 T 15 -132.7451337 -0.646516E-07 0.491E-04 0.30 23.5 T 16 -132.7451337 -0.326932E-08 0.387E-04 0.30 29.8 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.029 sec * total energy : -131.1003177 Eh change -0.2286832E-02 Eh gradient norm : 0.0291202 Eh/α predicted -0.2111144E-02 ( -7.68%) displ. norm : 0.5929611 α lambda -0.2902787E-02 maximum displ.: 0.2575909 α in ANC's #28, #25, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -132.7458815 -0.132746E+03 0.279E-01 0.30 0.0 T 2 -132.6752166 0.706650E-01 0.865E-01 0.46 1.0 T 3 -132.7522377 -0.770211E-01 0.163E-01 0.32 1.0 T 4 -132.7523840 -0.146344E-03 0.113E-01 0.32 1.0 T 5 -132.7521547 0.229386E-03 0.973E-02 0.31 1.0 T 6 -132.7528321 -0.677434E-03 0.403E-02 0.32 1.0 T 7 -132.7528053 0.267887E-04 0.369E-02 0.32 1.0 T 8 -132.7529172 -0.111890E-03 0.126E-02 0.32 1.0 T 9 -132.7529259 -0.874913E-05 0.702E-03 0.32 1.6 T 10 -132.7529276 -0.162645E-05 0.371E-03 0.32 3.1 T 11 -132.7529278 -0.252169E-06 0.257E-03 0.32 4.5 T 12 -132.7529279 -0.128782E-06 0.202E-03 0.32 5.7 T 13 -132.7529280 -0.568552E-07 0.140E-03 0.32 8.2 T 14 -132.7529281 -0.570066E-07 0.939E-04 0.32 12.3 T 15 -132.7529281 -0.265025E-07 0.557E-04 0.32 20.7 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.029 sec * total energy : -131.1025509 Eh change -0.2233227E-02 Eh gradient norm : 0.0219011 Eh/α predicted -0.1961714E-02 ( -12.16%) displ. norm : 0.4861796 α lambda -0.2388585E-02 maximum displ.: 0.1895511 α in ANC's #28, #8, #19, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -132.7593892 -0.132759E+03 0.197E-01 0.34 0.0 T 2 -132.7226972 0.366920E-01 0.633E-01 0.40 1.0 T 3 -132.7614838 -0.387866E-01 0.152E-01 0.34 1.0 T 4 -132.7619580 -0.474247E-03 0.779E-02 0.34 1.0 T 5 -132.7615083 0.449697E-03 0.991E-02 0.33 1.0 T 6 -132.7619412 -0.432904E-03 0.385E-02 0.34 1.0 T 7 -132.7620329 -0.916114E-04 0.197E-02 0.34 1.0 T 8 -132.7620733 -0.404885E-04 0.743E-03 0.34 1.6 T 9 -132.7620736 -0.303752E-06 0.471E-03 0.34 2.5 T 10 -132.7620740 -0.316543E-06 0.265E-03 0.34 4.4 T 11 -132.7620742 -0.275158E-06 0.176E-03 0.34 6.6 T 12 -132.7620743 -0.815839E-07 0.124E-03 0.34 9.3 T 13 -132.7620743 -0.685682E-08 0.858E-04 0.34 13.5 T 14 -132.7620744 -0.282949E-07 0.520E-04 0.34 22.2 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.029 sec * total energy : -131.1042754 Eh change -0.1724421E-02 Eh gradient norm : 0.0193581 Eh/α predicted -0.1476601E-02 ( -14.37%) displ. norm : 0.5779812 α lambda -0.1785785E-02 maximum displ.: 0.2176832 α in ANC's #28, #8, #23, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -132.7609147 -0.132761E+03 0.178E-01 0.37 0.0 T 2 -132.7287015 0.322132E-01 0.605E-01 0.38 1.0 T 3 -132.7622562 -0.335548E-01 0.167E-01 0.36 1.0 T 4 -132.7628819 -0.625682E-03 0.925E-02 0.37 1.0 T 5 -132.7623987 0.483259E-03 0.981E-02 0.37 1.0 T 6 -132.7627201 -0.321381E-03 0.578E-02 0.37 1.0 T 7 -132.7630063 -0.286283E-03 0.197E-02 0.37 1.0 T 8 -132.7630362 -0.298790E-04 0.911E-03 0.37 1.3 T 9 -132.7630364 -0.166991E-06 0.580E-03 0.37 2.0 T 10 -132.7630381 -0.173995E-05 0.277E-03 0.37 4.2 T 11 -132.7630383 -0.212149E-06 0.202E-03 0.37 5.7 T 12 -132.7630385 -0.129798E-06 0.154E-03 0.37 7.5 T 13 -132.7630385 -0.420321E-07 0.105E-03 0.37 11.0 T 14 -132.7630385 -0.256425E-07 0.701E-04 0.37 16.5 T 15 -132.7630386 -0.232988E-07 0.498E-04 0.37 23.2 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.029 sec * total energy : -131.1057277 Eh change -0.1452324E-02 Eh gradient norm : 0.0204846 Eh/α predicted -0.1191176E-02 ( -17.98%) displ. norm : 0.6080540 α lambda -0.2116561E-02 maximum displ.: 0.2465189 α in ANC's #8, #23, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -132.7648461 -0.132765E+03 0.228E-01 0.42 0.0 T 2 -132.7469093 0.179368E-01 0.712E-01 0.35 1.0 T 3 -132.7648002 -0.178908E-01 0.193E-01 0.40 1.0 T 4 -132.7660768 -0.127666E-02 0.848E-02 0.40 1.0 T 5 -132.7658821 0.194751E-03 0.871E-02 0.41 1.0 T 6 -132.7661545 -0.272367E-03 0.409E-02 0.41 1.0 T 7 -132.7662260 -0.715756E-04 0.241E-02 0.40 1.0 T 8 -132.7662710 -0.449361E-04 0.156E-02 0.41 1.0 T 9 -132.7662873 -0.163404E-04 0.458E-03 0.41 2.5 T 10 -132.7662873 0.304919E-07 0.357E-03 0.41 3.2 T 11 -132.7662874 -0.161898E-06 0.290E-03 0.41 4.0 T 12 -132.7662878 -0.340873E-06 0.189E-03 0.41 6.1 T 13 -132.7662878 -0.212770E-07 0.167E-03 0.41 6.9 T 14 -132.7662879 -0.677570E-07 0.999E-04 0.41 11.6 T 15 -132.7662879 -0.250623E-07 0.744E-04 0.41 15.5 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.029 sec * total energy : -131.1073068 Eh change -0.1579151E-02 Eh gradient norm : 0.0206002 Eh/α predicted -0.1449559E-02 ( -8.21%) displ. norm : 0.6589491 α lambda -0.1804576E-02 maximum displ.: 0.2516007 α in ANC's #8, #28, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -132.7611091 -0.132761E+03 0.179E-01 0.45 0.0 T 2 -132.7569322 0.417697E-02 0.434E-01 0.44 1.0 T 3 -132.7615315 -0.459933E-02 0.109E-01 0.44 1.0 T 4 -132.7592047 0.232683E-02 0.215E-01 0.44 1.0 T 5 -132.7616196 -0.241498E-02 0.836E-02 0.45 1.0 T 6 -132.7617007 -0.810935E-04 0.774E-02 0.45 1.0 T 7 -132.7619745 -0.273788E-03 0.262E-02 0.45 1.0 T 8 -132.7620052 -0.306382E-04 0.138E-02 0.45 1.0 T 9 -132.7620195 -0.143652E-04 0.703E-03 0.45 1.6 T 10 -132.7620230 -0.347378E-05 0.367E-03 0.45 3.1 T 11 -132.7620235 -0.459404E-06 0.265E-03 0.45 4.4 T 12 -132.7620236 -0.136054E-06 0.213E-03 0.45 5.4 T 13 -132.7620236 -0.509491E-07 0.171E-03 0.45 6.8 T 14 -132.7620238 -0.130510E-06 0.106E-03 0.45 10.9 T 15 -132.7620238 -0.724601E-07 0.534E-04 0.45 21.6 T 16 -132.7620238 -0.329499E-08 0.457E-04 0.45 25.3 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.029 sec * total energy : -131.1086942 Eh change -0.1387323E-02 Eh gradient norm : 0.0194243 Eh/α predicted -0.1294092E-02 ( -6.72%) displ. norm : 0.5886271 α lambda -0.1906954E-02 maximum displ.: 0.2373224 α in ANC's #6, #8, #23, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -132.7641060 -0.132764E+03 0.263E-01 0.43 0.0 T 2 -132.7142051 0.499008E-01 0.971E-01 0.44 1.0 T 3 -132.7667052 -0.525001E-01 0.159E-01 0.47 1.0 T 4 -132.7671007 -0.395566E-03 0.130E-01 0.45 1.0 T 5 -132.7666220 0.478717E-03 0.110E-01 0.45 1.0 T 6 -132.7673651 -0.743035E-03 0.570E-02 0.46 1.0 T 7 -132.7675431 -0.178003E-03 0.174E-02 0.46 1.0 T 8 -132.7675435 -0.443667E-06 0.129E-02 0.46 1.0 T 9 -132.7675519 -0.839390E-05 0.488E-03 0.46 2.4 T 10 -132.7675519 0.226362E-07 0.404E-03 0.46 2.9 T 11 -132.7675523 -0.418483E-06 0.259E-03 0.46 4.5 T 12 -132.7675524 -0.140880E-06 0.209E-03 0.46 5.5 T 13 -132.7675525 -0.109624E-06 0.148E-03 0.46 7.8 T 14 -132.7675526 -0.569291E-07 0.104E-03 0.46 11.1 T 15 -132.7675527 -0.668450E-07 0.591E-04 0.46 19.6 T 16 -132.7675527 -0.184176E-08 0.633E-04 0.46 18.2 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.029 sec * total energy : -131.1099680 Eh change -0.1273801E-02 Eh gradient norm : 0.0174686 Eh/α predicted -0.1283846E-02 ( 0.79%) displ. norm : 0.5911039 α lambda -0.1740148E-02 maximum displ.: 0.2275369 α in ANC's #6, #8, #28, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -132.7643447 -0.132764E+03 0.227E-01 0.44 0.0 T 2 -132.7135169 0.508278E-01 0.892E-01 0.46 1.0 T 3 -132.7662236 -0.527068E-01 0.169E-01 0.46 1.0 T 4 -132.7663627 -0.139052E-03 0.123E-01 0.45 1.0 T 5 -132.7661192 0.243493E-03 0.914E-02 0.46 1.0 T 6 -132.7666619 -0.542676E-03 0.528E-02 0.46 1.0 T 7 -132.7668569 -0.195009E-03 0.112E-02 0.47 1.0 T 8 -132.7668615 -0.457007E-05 0.761E-03 0.47 1.5 T 9 -132.7668616 -0.125819E-06 0.359E-03 0.46 3.2 T 10 -132.7668618 -0.191245E-06 0.233E-03 0.47 5.0 T 11 -132.7668619 -0.110870E-06 0.199E-03 0.46 5.8 T 12 -132.7668621 -0.229277E-06 0.110E-03 0.47 10.5 T 13 -132.7668621 -0.192987E-07 0.862E-04 0.47 13.4 T 14 -132.7668622 -0.308255E-07 0.528E-04 0.47 21.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.029 sec * total energy : -131.1110672 Eh change -0.1099237E-02 Eh gradient norm : 0.0209987 Eh/α predicted -0.1174084E-02 ( 6.81%) displ. norm : 0.4371075 α lambda -0.1329706E-02 maximum displ.: 0.1830603 α in ANC's #6, #1, #8, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -132.7700295 -0.132770E+03 0.106E-01 0.46 0.0 T 2 -132.7677408 0.228878E-02 0.191E-01 0.50 1.0 T 3 -132.7693507 -0.160998E-02 0.130E-01 0.46 1.0 T 4 -132.7698460 -0.495309E-03 0.984E-02 0.45 1.0 T 5 -132.7701482 -0.302189E-03 0.493E-02 0.47 1.0 T 6 -132.7701957 -0.474240E-04 0.145E-02 0.47 1.0 T 7 -132.7701988 -0.310344E-05 0.770E-03 0.47 1.5 T 8 -132.7702032 -0.448086E-05 0.296E-03 0.47 3.9 T 9 -132.7702035 -0.229856E-06 0.213E-03 0.47 5.4 T 10 -132.7702037 -0.231486E-06 0.145E-03 0.47 8.0 T 11 -132.7702037 -0.119198E-08 0.118E-03 0.47 9.8 T 12 -132.7702037 -0.169866E-07 0.743E-04 0.47 15.5 T 13 -132.7702037 -0.171646E-07 0.549E-04 0.47 21.0 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.029 sec * total energy : -131.1120317 Eh change -0.9645532E-03 Eh gradient norm : 0.0150811 Eh/α predicted -0.7918853E-03 ( -17.90%) displ. norm : 0.4358384 α lambda -0.1132105E-02 maximum displ.: 0.1937322 α in ANC's #6, #9, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -132.7732850 -0.132773E+03 0.139E-01 0.44 0.0 T 2 -132.7575350 0.157500E-01 0.457E-01 0.49 1.0 T 3 -132.7735964 -0.160615E-01 0.116E-01 0.46 1.0 T 4 -132.7730249 0.571520E-03 0.105E-01 0.43 1.0 T 5 -132.7739234 -0.898501E-03 0.582E-02 0.46 1.0 T 6 -132.7739971 -0.736832E-04 0.161E-02 0.46 1.0 T 7 -132.7739996 -0.246986E-05 0.922E-03 0.46 1.3 T 8 -132.7740003 -0.777152E-06 0.559E-03 0.46 2.1 T 9 -132.7740019 -0.155113E-05 0.289E-03 0.46 4.0 T 10 -132.7740021 -0.243174E-06 0.176E-03 0.46 6.6 T 11 -132.7740022 -0.487832E-07 0.106E-03 0.46 10.9 T 12 -132.7740022 -0.176444E-07 0.853E-04 0.46 13.5 T 13 -132.7740022 0.109736E-08 0.696E-04 0.46 16.6 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.029 sec * total energy : -131.1128083 Eh change -0.7765382E-03 Eh gradient norm : 0.0143806 Eh/α predicted -0.6735813E-03 ( -13.26%) displ. norm : 0.4662164 α lambda -0.8368720E-03 maximum displ.: 0.2184402 α in ANC's #6, #1, #28, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -132.7722300 -0.132772E+03 0.107E-01 0.44 0.0 T 2 -132.7682995 0.393049E-02 0.225E-01 0.48 1.0 T 3 -132.7720419 -0.374243E-02 0.111E-01 0.44 1.0 T 4 -132.7720843 -0.423928E-04 0.781E-02 0.43 1.0 T 5 -132.7724934 -0.409113E-03 0.613E-02 0.45 1.0 T 6 -132.7725393 -0.458541E-04 0.102E-02 0.45 1.1 T 7 -132.7725411 -0.189177E-05 0.584E-03 0.45 2.0 T 8 -132.7725435 -0.232983E-05 0.305E-03 0.45 3.8 T 9 -132.7725437 -0.253886E-06 0.154E-03 0.45 7.5 T 10 -132.7725437 -0.514845E-08 0.114E-03 0.45 10.2 T 11 -132.7725438 -0.392494E-07 0.743E-04 0.45 15.5 T 12 -132.7725438 -0.830022E-08 0.548E-04 0.45 21.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.029 sec * total energy : -131.1134015 Eh change -0.5932178E-03 Eh gradient norm : 0.0134222 Eh/α predicted -0.5093899E-03 ( -14.13%) displ. norm : 0.4755798 α lambda -0.8662093E-03 maximum displ.: 0.2159884 α in ANC's #6, #24, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -132.7698765 -0.132770E+03 0.116E-01 0.42 0.0 T 2 -132.7653891 0.448747E-02 0.249E-01 0.47 1.0 T 3 -132.7698221 -0.443301E-02 0.109E-01 0.44 1.0 T 4 -132.7696978 0.124269E-03 0.774E-02 0.42 1.0 T 5 -132.7700446 -0.346758E-03 0.754E-02 0.45 1.0 T 6 -132.7702268 -0.182197E-03 0.828E-03 0.44 1.4 T 7 -132.7702274 -0.640319E-06 0.450E-03 0.44 2.6 T 8 -132.7702276 -0.244796E-06 0.334E-03 0.44 3.5 T 9 -132.7702279 -0.264270E-06 0.216E-03 0.44 5.3 T 10 -132.7702280 -0.507326E-07 0.151E-03 0.44 7.7 T 11 -132.7702281 -0.958740E-07 0.960E-04 0.44 12.0 T 12 -132.7702281 -0.542269E-08 0.755E-04 0.44 15.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.029 sec * total energy : -131.1138997 Eh change -0.4981682E-03 Eh gradient norm : 0.0139948 Eh/α predicted -0.5310673E-03 ( 6.60%) displ. norm : 0.3628263 α lambda -0.6840543E-03 maximum displ.: 0.1670527 α in ANC's #6, #1, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -132.7714511 -0.132771E+03 0.965E-02 0.42 0.0 T 2 -132.7644175 0.703355E-02 0.295E-01 0.45 1.0 T 3 -132.7717817 -0.736421E-02 0.749E-02 0.43 1.0 T 4 -132.7714331 0.348649E-03 0.654E-02 0.41 1.0 T 5 -132.7717523 -0.319178E-03 0.477E-02 0.43 1.0 T 6 -132.7718732 -0.120932E-03 0.113E-02 0.43 1.0 T 7 -132.7718746 -0.137122E-05 0.517E-03 0.42 2.2 T 8 -132.7718744 0.135667E-06 0.362E-03 0.42 3.2 T 9 -132.7718749 -0.450502E-06 0.226E-03 0.43 5.1 T 10 -132.7718751 -0.233441E-06 0.111E-03 0.43 10.4 T 11 -132.7718751 -0.161842E-07 0.753E-04 0.43 15.3 T 12 -132.7718751 0.206474E-07 0.778E-04 0.43 14.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.029 sec * total energy : -131.1142521 Eh change -0.3524600E-03 Eh gradient norm : 0.0114197 Eh/α predicted -0.3870583E-03 ( 9.82%) displ. norm : 0.3850523 α lambda -0.4471678E-03 maximum displ.: 0.1634638 α in ANC's #6, #1, #28, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -132.7697713 -0.132770E+03 0.651E-02 0.43 0.0 T 2 -132.7695760 0.195274E-03 0.928E-02 0.42 1.0 T 3 -132.7697609 -0.184920E-03 0.463E-02 0.42 1.0 T 4 -132.7695953 0.165580E-03 0.550E-02 0.43 1.0 T 5 -132.7698033 -0.208000E-03 0.292E-02 0.42 1.0 T 6 -132.7698243 -0.209470E-04 0.961E-03 0.42 1.2 T 7 -132.7698284 -0.412607E-05 0.467E-03 0.42 2.5 T 8 -132.7698297 -0.127114E-05 0.269E-03 0.42 4.3 T 9 -132.7698298 -0.140814E-06 0.148E-03 0.42 7.8 T 10 -132.7698298 -0.297342E-08 0.115E-03 0.42 10.0 T 11 -132.7698299 -0.567849E-07 0.720E-04 0.42 16.0 T 12 -132.7698299 -0.100943E-07 0.569E-04 0.42 20.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.029 sec * total energy : -131.1144810 Eh change -0.2288850E-03 Eh gradient norm : 0.0096168 Eh/α predicted -0.2567349E-03 ( 12.17%) displ. norm : 0.2117923 α lambda -0.3395675E-03 maximum displ.: 0.0799850 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -132.7762256 -0.132776E+03 0.579E-02 0.43 0.0 T 2 -132.7758958 0.329768E-03 0.997E-02 0.41 1.0 T 3 -132.7762051 -0.309307E-03 0.416E-02 0.42 1.0 T 4 -132.7761734 0.317684E-04 0.510E-02 0.42 1.0 T 5 -132.7762692 -0.958585E-04 0.194E-02 0.42 1.0 T 6 -132.7762775 -0.830779E-05 0.779E-03 0.42 1.5 T 7 -132.7762793 -0.177676E-05 0.419E-03 0.42 2.8 T 8 -132.7762796 -0.298794E-06 0.202E-03 0.42 5.7 T 9 -132.7762797 -0.329382E-07 0.124E-03 0.42 9.3 T 10 -132.7762796 0.325549E-07 0.113E-03 0.42 10.2 T 11 -132.7762797 -0.830408E-07 0.714E-04 0.42 16.2 T 12 -132.7762797 -0.187910E-07 0.532E-04 0.42 21.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.029 sec * total energy : -131.1146583 Eh change -0.1772733E-03 Eh gradient norm : 0.0065952 Eh/α predicted -0.1774005E-03 ( 0.07%) displ. norm : 0.3254419 α lambda -0.2866072E-03 maximum displ.: 0.1336045 α in ANC's #6, #2, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -132.7727882 -0.132773E+03 0.699E-02 0.42 0.0 T 2 -132.7722261 0.562155E-03 0.108E-01 0.40 1.0 T 3 -132.7727200 -0.493976E-03 0.668E-02 0.42 1.0 T 4 -132.7727565 -0.364867E-04 0.601E-02 0.43 1.0 T 5 -132.7728236 -0.670570E-04 0.307E-02 0.42 1.0 T 6 -132.7728642 -0.406349E-04 0.140E-02 0.42 1.0 T 7 -132.7728781 -0.138404E-04 0.371E-03 0.42 3.1 T 8 -132.7728779 0.112643E-06 0.281E-03 0.42 4.1 T 9 -132.7728781 -0.195799E-06 0.163E-03 0.42 7.1 T 10 -132.7728781 -0.104047E-07 0.139E-03 0.42 8.3 T 11 -132.7728782 -0.119470E-07 0.118E-03 0.42 9.8 T 12 -132.7728782 -0.760392E-07 0.617E-04 0.42 18.7 T 13 -132.7728783 -0.126359E-07 0.384E-04 0.42 30.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.029 sec * total energy : -131.1147366 Eh change -0.7833757E-04 Eh gradient norm : 0.0123869 Eh/α predicted -0.1584841E-03 ( 102.31%) displ. norm : 0.1268220 α lambda -0.2134076E-03 maximum displ.: 0.0478882 α in ANC's #6, #1, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -132.7747333 -0.132775E+03 0.461E-02 0.41 0.0 T 2 -132.7723391 0.239424E-02 0.189E-01 0.42 1.0 T 3 -132.7748661 -0.252702E-02 0.220E-02 0.42 1.0 T 4 -132.7748496 0.164470E-04 0.191E-02 0.41 1.0 T 5 -132.7748684 -0.187768E-04 0.165E-02 0.42 1.0 T 6 -132.7748771 -0.871002E-05 0.111E-02 0.41 1.0 T 7 -132.7748829 -0.575253E-05 0.461E-03 0.41 2.5 T 8 -132.7748830 -0.110199E-06 0.169E-03 0.41 6.8 T 9 -132.7748831 -0.995214E-07 0.902E-04 0.41 12.8 T 10 -132.7748831 -0.734738E-08 0.835E-04 0.41 13.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.029 sec * total energy : -131.1148581 Eh change -0.1214257E-03 Eh gradient norm : 0.0040989 Eh/α predicted -0.1084223E-03 ( -10.71%) displ. norm : 0.1350462 α lambda -0.1020407E-03 maximum displ.: 0.0627917 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -132.7766210 -0.132777E+03 0.253E-02 0.41 0.0 T 2 -132.7765755 0.455495E-04 0.309E-02 0.41 1.0 T 3 -132.7765842 -0.870223E-05 0.298E-02 0.41 1.0 T 4 -132.7766177 -0.335001E-04 0.196E-02 0.41 1.0 T 5 -132.7766233 -0.561558E-05 0.116E-02 0.41 1.0 T 6 -132.7766283 -0.499670E-05 0.418E-03 0.41 2.8 T 7 -132.7766289 -0.595478E-06 0.260E-03 0.41 4.4 T 8 -132.7766289 -0.486625E-07 0.138E-03 0.41 8.3 T 9 -132.7766290 -0.534980E-07 0.837E-04 0.41 13.8 T 10 -132.7766290 -0.150318E-07 0.657E-04 0.41 17.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.029 sec * total energy : -131.1149171 Eh change -0.5904116E-04 Eh gradient norm : 0.0037670 Eh/α predicted -0.5195574E-04 ( -12.00%) displ. norm : 0.1989385 α lambda -0.8315456E-04 maximum displ.: 0.0854393 α in ANC's #3, #2, #1, ... * RMSD in coord.: 0.8579677 α energy gain -0.2250026E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.7793527844598112E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010080 0.010252 0.010431 0.010491 0.010641 0.010753 0.010931 0.011607 0.011817 0.012035 0.012161 Highest eigenvalues 2.141200 2.141570 2.153426 2.258020 2.282336 2.302233 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -132.7762860 -0.132776E+03 0.406E-02 0.40 0.0 T 2 -132.7754651 0.820920E-03 0.113E-01 0.41 1.0 T 3 -132.7763213 -0.856281E-03 0.284E-02 0.41 1.0 T 4 -132.7762734 0.478892E-04 0.270E-02 0.40 1.0 T 5 -132.7763237 -0.502234E-04 0.200E-02 0.41 1.0 T 6 -132.7763399 -0.162415E-04 0.433E-03 0.41 2.7 T 7 -132.7763403 -0.375882E-06 0.252E-03 0.41 4.6 T 8 -132.7763404 -0.912280E-07 0.115E-03 0.41 10.0 T 9 -132.7763404 -0.116168E-07 0.918E-04 0.41 12.6 T 10 -132.7763404 -0.195579E-07 0.799E-04 0.41 14.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.029 sec * total energy : -131.1149776 Eh change -0.6055815E-04 Eh gradient norm : 0.0034538 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0552746 α lambda -0.5091405E-04 maximum displ.: 0.0215475 α in ANC's #7, #20, #3, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -132.7761749 -0.132776E+03 0.170E-02 0.41 0.0 T 2 -132.7761586 0.163034E-04 0.271E-02 0.41 1.0 T 3 -132.7761698 -0.112309E-04 0.136E-02 0.41 1.0 T 4 -132.7761608 0.899657E-05 0.164E-02 0.41 1.0 T 5 -132.7761754 -0.145925E-04 0.462E-03 0.41 2.5 T 6 -132.7761764 -0.101064E-05 0.201E-03 0.41 5.8 T 7 -132.7761765 -0.109065E-06 0.766E-04 0.41 15.1 T 8 -132.7761765 -0.411293E-08 0.589E-04 0.41 19.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.029 sec * total energy : -131.1150202 Eh change -0.4255696E-04 Eh gradient norm : 0.0017075 Eh/α predicted -0.2829790E-04 ( -33.51%) displ. norm : 0.2392463 α lambda -0.1031266E-03 maximum displ.: 0.0988849 α in ANC's #7, #3, #12, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -132.7748908 -0.132775E+03 0.568E-02 0.41 0.0 T 2 -132.7748073 0.834413E-04 0.695E-02 0.41 1.0 T 3 -132.7748496 -0.422432E-04 0.451E-02 0.41 1.0 T 4 -132.7746890 0.160564E-03 0.531E-02 0.41 1.0 T 5 -132.7748801 -0.191048E-03 0.226E-02 0.41 1.0 T 6 -132.7749064 -0.263259E-04 0.665E-03 0.41 1.7 T 7 -132.7749066 -0.221614E-06 0.327E-03 0.41 3.5 T 8 -132.7749069 -0.294168E-06 0.179E-03 0.41 6.5 T 9 -132.7749070 -0.102118E-06 0.112E-03 0.41 10.3 T 10 -132.7749070 -0.204314E-07 0.779E-04 0.41 14.8 T 11 -132.7749070 0.131362E-07 0.758E-04 0.41 15.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.029 sec * total energy : -131.1151059 Eh change -0.8569748E-04 Eh gradient norm : 0.0046329 Eh/α predicted -0.5288447E-04 ( -38.29%) displ. norm : 0.1099300 α lambda -0.5626015E-04 maximum displ.: 0.0510488 α in ANC's #3, #7, #12, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -132.7749545 -0.132775E+03 0.258E-02 0.41 0.0 T 2 -132.7747812 0.173315E-03 0.631E-02 0.41 1.0 T 3 -132.7749606 -0.179402E-03 0.153E-02 0.41 1.0 T 4 -132.7749617 -0.110128E-05 0.174E-02 0.41 1.0 T 5 -132.7749659 -0.423607E-05 0.362E-03 0.41 3.2 T 6 -132.7749662 -0.247018E-06 0.139E-03 0.41 8.3 T 7 -132.7749662 -0.378159E-07 0.717E-04 0.41 16.1 T 8 -132.7749662 -0.502394E-08 0.528E-04 0.41 21.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.029 sec * total energy : -131.1151503 Eh change -0.4434682E-04 Eh gradient norm : 0.0039222 Eh/α predicted -0.2847698E-04 ( -35.79%) displ. norm : 0.1882271 α lambda -0.8451677E-04 maximum displ.: 0.0918342 α in ANC's #3, #7, #12, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -132.7755646 -0.132776E+03 0.401E-02 0.40 0.0 T 2 -132.7751100 0.454614E-03 0.100E-01 0.40 1.0 T 3 -132.7755861 -0.476118E-03 0.227E-02 0.40 1.0 T 4 -132.7755843 0.181978E-05 0.285E-02 0.40 1.0 T 5 -132.7755946 -0.102644E-04 0.563E-03 0.40 2.0 T 6 -132.7755956 -0.102679E-05 0.416E-03 0.40 2.8 T 7 -132.7755960 -0.450283E-06 0.133E-03 0.40 8.7 T 8 -132.7755960 0.134627E-07 0.112E-03 0.40 10.3 T 9 -132.7755961 -0.603781E-07 0.734E-04 0.40 15.7 T 10 -132.7755961 -0.220042E-07 0.482E-04 0.40 24.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.029 sec * total energy : -131.1152051 Eh change -0.5485549E-04 Eh gradient norm : 0.0027955 Eh/α predicted -0.4375606E-04 ( -20.23%) displ. norm : 0.1151039 α lambda -0.3349065E-04 maximum displ.: 0.0638065 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -132.7763022 -0.132776E+03 0.217E-02 0.40 0.0 T 2 -132.7761514 0.150845E-03 0.561E-02 0.40 1.0 T 3 -132.7763118 -0.160469E-03 0.113E-02 0.40 1.0 T 4 -132.7763076 0.426047E-05 0.160E-02 0.40 1.0 T 5 -132.7763120 -0.446388E-05 0.360E-03 0.40 3.2 T 6 -132.7763125 -0.440027E-06 0.272E-03 0.40 4.2 T 7 -132.7763130 -0.561885E-06 0.816E-04 0.40 14.1 T 8 -132.7763130 -0.850940E-08 0.664E-04 0.40 17.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.029 sec * total energy : -131.1152292 Eh change -0.2410684E-04 Eh gradient norm : 0.0019228 Eh/α predicted -0.1697036E-04 ( -29.60%) displ. norm : 0.2076701 α lambda -0.2717682E-04 maximum displ.: 0.1129976 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -132.7762415 -0.132776E+03 0.360E-02 0.40 0.0 T 2 -132.7760402 0.201277E-03 0.722E-02 0.40 1.0 T 3 -132.7762433 -0.203121E-03 0.238E-02 0.40 1.0 T 4 -132.7762288 0.144871E-04 0.287E-02 0.40 1.0 T 5 -132.7762559 -0.270804E-04 0.667E-03 0.40 1.7 T 6 -132.7762577 -0.179497E-05 0.384E-03 0.40 3.0 T 7 -132.7762578 -0.121508E-06 0.119E-03 0.40 9.7 T 8 -132.7762578 -0.186927E-07 0.104E-03 0.40 11.1 T 9 -132.7762578 -0.190572E-07 0.703E-04 0.40 16.4 T 10 -132.7762579 -0.877961E-08 0.511E-04 0.40 22.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.029 sec * total energy : -131.1152522 Eh change -0.2297243E-04 Eh gradient norm : 0.0020636 Eh/α predicted -0.1384908E-04 ( -39.71%) displ. norm : 0.0508607 α lambda -0.1732446E-04 maximum displ.: 0.0288087 α in ANC's #3, #2, #11, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -132.7769179 -0.132777E+03 0.972E-03 0.40 0.0 T 2 -132.7769064 0.114856E-04 0.138E-02 0.40 1.0 T 3 -132.7769165 -0.100735E-04 0.922E-03 0.40 1.3 T 4 -132.7769163 0.158855E-06 0.811E-03 0.40 1.4 T 5 -132.7769191 -0.272839E-05 0.323E-03 0.40 3.6 T 6 -132.7769194 -0.303268E-06 0.194E-03 0.40 6.0 T 7 -132.7769196 -0.263993E-06 0.516E-04 0.40 22.4 T 8 -132.7769196 -0.306082E-08 0.430E-04 0.40 26.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.029 sec * total energy : -131.1152632 Eh change -0.1096468E-04 Eh gradient norm : 0.0018804 Eh/α predicted -0.8684888E-05 ( -20.79%) displ. norm : 0.1075698 α lambda -0.1676536E-04 maximum displ.: 0.0584418 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -132.7766763 -0.132777E+03 0.203E-02 0.39 0.0 T 2 -132.7765993 0.769546E-04 0.323E-02 0.40 1.0 T 3 -132.7766721 -0.727865E-04 0.204E-02 0.39 1.0 T 4 -132.7766800 -0.785525E-05 0.125E-02 0.39 1.0 T 5 -132.7766809 -0.885359E-06 0.947E-03 0.40 1.2 T 6 -132.7766853 -0.445968E-05 0.324E-03 0.39 3.6 T 7 -132.7766857 -0.417526E-06 0.117E-03 0.39 9.8 T 8 -132.7766858 -0.576872E-07 0.716E-04 0.39 16.1 T 9 -132.7766858 -0.111137E-07 0.526E-04 0.39 22.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -131.1152800 Eh change -0.1684075E-04 Eh gradient norm : 0.0014978 Eh/α predicted -0.8428711E-05 ( -49.95%) displ. norm : 0.1079309 α lambda -0.1283528E-04 maximum displ.: 0.0602734 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -132.7763395 -0.132776E+03 0.214E-02 0.39 0.0 T 2 -132.7763079 0.315958E-04 0.256E-02 0.39 1.0 T 3 -132.7763186 -0.107170E-04 0.195E-02 0.39 1.0 T 4 -132.7763391 -0.204832E-04 0.159E-02 0.39 1.0 T 5 -132.7763405 -0.139341E-05 0.762E-03 0.39 1.5 T 6 -132.7763443 -0.385046E-05 0.282E-03 0.39 4.1 T 7 -132.7763445 -0.191755E-06 0.104E-03 0.39 11.1 T 8 -132.7763445 -0.340643E-07 0.592E-04 0.39 19.5 T 9 -132.7763445 -0.315293E-08 0.498E-04 0.39 23.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.029 sec * total energy : -131.1152935 Eh change -0.1355545E-04 Eh gradient norm : 0.0014820 Eh/α predicted -0.6451604E-05 ( -52.41%) displ. norm : 0.1164732 α lambda -0.1158897E-04 maximum displ.: 0.0670967 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -132.7761731 -0.132776E+03 0.229E-02 0.38 0.0 T 2 -132.7761346 0.384106E-04 0.353E-02 0.39 1.0 T 3 -132.7761725 -0.378293E-04 0.142E-02 0.38 1.0 T 4 -132.7761724 0.827393E-07 0.167E-02 0.39 1.0 T 5 -132.7761745 -0.209288E-05 0.742E-03 0.39 1.6 T 6 -132.7761788 -0.431801E-05 0.261E-03 0.39 4.4 T 7 -132.7761791 -0.304056E-06 0.992E-04 0.39 11.6 T 8 -132.7761791 -0.278898E-07 0.575E-04 0.39 20.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.029 sec * total energy : -131.1153054 Eh change -0.1183575E-04 Eh gradient norm : 0.0013050 Eh/α predicted -0.5833700E-05 ( -50.71%) displ. norm : 0.1198842 α lambda 0.2062102E-05 maximum displ.: 0.0691127 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -132.7758658 -0.132776E+03 0.237E-02 0.38 0.0 T 2 -132.7758257 0.400596E-04 0.363E-02 0.39 1.0 T 3 -132.7758653 -0.395054E-04 0.144E-02 0.38 1.0 T 4 -132.7758652 0.792937E-07 0.174E-02 0.38 1.0 T 5 -132.7758686 -0.346939E-05 0.652E-03 0.38 1.8 T 6 -132.7758717 -0.307362E-05 0.306E-03 0.38 3.8 T 7 -132.7758722 -0.503392E-06 0.109E-03 0.38 10.6 T 8 -132.7758723 -0.297574E-07 0.650E-04 0.38 17.8 T 9 -132.7758723 -0.503735E-08 0.558E-04 0.38 20.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.029 sec * total energy : -131.1153048 Eh change 0.5640344E-06 Eh gradient norm : 0.0022553 Eh/α predicted 0.1034547E-05 ( 83.42%) displ. norm : 0.0155033 α lambda -0.1037172E-04 maximum displ.: 0.0073931 α in ANC's #12, #7, #29, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -132.7762947 -0.132776E+03 0.680E-03 0.38 0.0 T 2 -132.7762707 0.239605E-04 0.192E-02 0.38 1.0 T 3 -132.7762965 -0.257679E-04 0.407E-03 0.38 2.8 T 4 -132.7762955 0.977397E-06 0.411E-03 0.38 2.8 T 5 -132.7762965 -0.101745E-05 0.149E-03 0.38 7.8 T 6 -132.7762966 -0.371785E-07 0.612E-04 0.38 18.9 T 7 -132.7762966 0.857398E-09 0.414E-04 0.38 27.9 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.029 sec * total energy : -131.1153127 Eh change -0.7931428E-05 Eh gradient norm : 0.0014733 Eh/α predicted -0.5189385E-05 ( -34.57%) displ. norm : 0.0581298 α lambda -0.1319029E-04 maximum displ.: 0.0214568 α in ANC's #2, #22, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -132.7770040 -0.132777E+03 0.238E-02 0.38 0.0 T 2 -132.7767268 0.277156E-03 0.708E-02 0.38 1.0 T 3 -132.7770241 -0.297326E-03 0.121E-02 0.38 1.0 T 4 -132.7770154 0.878028E-05 0.143E-02 0.38 1.0 T 5 -132.7770240 -0.865160E-05 0.538E-03 0.38 2.1 T 6 -132.7770246 -0.616465E-06 0.265E-03 0.38 4.4 T 7 -132.7770250 -0.341776E-06 0.163E-03 0.38 7.1 T 8 -132.7770251 -0.131893E-06 0.794E-04 0.38 14.5 T 9 -132.7770251 -0.795066E-08 0.564E-04 0.38 20.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -131.1153224 Eh change -0.9691399E-05 Eh gradient norm : 0.0011618 Eh/α predicted -0.6608761E-05 ( -31.81%) displ. norm : 0.0628558 α lambda -0.5240715E-05 maximum displ.: 0.0405665 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -132.7768344 -0.132777E+03 0.153E-02 0.38 0.0 T 2 -132.7767322 0.102205E-03 0.456E-02 0.38 1.0 T 3 -132.7768422 -0.109947E-03 0.672E-03 0.38 1.7 T 4 -132.7768342 0.792936E-05 0.101E-02 0.38 1.1 T 5 -132.7768422 -0.794797E-05 0.397E-03 0.38 2.9 T 6 -132.7768428 -0.620012E-06 0.105E-03 0.38 11.0 T 7 -132.7768428 -0.277228E-07 0.572E-04 0.38 20.2 T 8 -132.7768428 -0.419445E-08 0.322E-04 0.38 35.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.029 sec * total energy : -131.1153290 Eh change -0.6518658E-05 Eh gradient norm : 0.0008841 Eh/α predicted -0.2625929E-05 ( -59.72%) displ. norm : 0.1124789 α lambda -0.8377008E-05 maximum displ.: 0.0714404 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -132.7765702 -0.132777E+03 0.249E-02 0.37 0.0 T 2 -132.7763593 0.210900E-03 0.681E-02 0.38 1.0 T 3 -132.7765873 -0.228048E-03 0.114E-02 0.38 1.0 T 4 -132.7765461 0.412224E-04 0.191E-02 0.37 1.0 T 5 -132.7765872 -0.411458E-04 0.786E-03 0.37 1.5 T 6 -132.7765897 -0.242306E-05 0.229E-03 0.37 5.0 T 7 -132.7765897 -0.644449E-07 0.634E-04 0.37 18.2 T 8 -132.7765897 -0.705094E-08 0.565E-04 0.37 20.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.029 sec * total energy : -131.1153374 Eh change -0.8483300E-05 Eh gradient norm : 0.0007596 Eh/α predicted -0.4214110E-05 ( -50.32%) displ. norm : 0.1066261 α lambda -0.5137141E-05 maximum displ.: 0.0680307 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -132.7764781 -0.132776E+03 0.218E-02 0.37 0.0 T 2 -132.7763446 0.133448E-03 0.549E-02 0.37 1.0 T 3 -132.7764889 -0.144273E-03 0.112E-02 0.37 1.0 T 4 -132.7764686 0.202493E-04 0.159E-02 0.37 1.0 T 5 -132.7764893 -0.206790E-04 0.696E-03 0.37 1.7 T 6 -132.7764912 -0.190354E-05 0.186E-03 0.37 6.2 T 7 -132.7764913 -0.613117E-07 0.678E-04 0.37 17.0 T 8 -132.7764913 -0.361902E-08 0.495E-04 0.37 23.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.029 sec * total energy : -131.1153436 Eh change -0.6124423E-05 Eh gradient norm : 0.0007570 Eh/α predicted -0.2586389E-05 ( -57.77%) displ. norm : 0.1204157 α lambda -0.5253461E-05 maximum displ.: 0.0757719 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -132.7765526 -0.132777E+03 0.230E-02 0.36 0.0 T 2 -132.7764648 0.878645E-04 0.493E-02 0.37 1.0 T 3 -132.7765603 -0.954820E-04 0.126E-02 0.37 1.0 T 4 -132.7765424 0.178239E-04 0.172E-02 0.36 1.0 T 5 -132.7765599 -0.175031E-04 0.816E-03 0.37 1.4 T 6 -132.7765633 -0.331798E-05 0.274E-03 0.37 4.2 T 7 -132.7765636 -0.310223E-06 0.784E-04 0.37 14.7 T 8 -132.7765636 -0.312485E-08 0.595E-04 0.37 19.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.029 sec * total energy : -131.1153503 Eh change -0.6738485E-05 Eh gradient norm : 0.0007217 Eh/α predicted -0.2644686E-05 ( -60.75%) displ. norm : 0.1836575 α lambda -0.7990510E-05 maximum displ.: 0.1145846 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -132.7766887 -0.132777E+03 0.339E-02 0.36 0.0 T 2 -132.7765763 0.112410E-03 0.579E-02 0.37 1.0 T 3 -132.7766991 -0.122804E-03 0.188E-02 0.36 1.0 T 4 -132.7766953 0.379600E-05 0.251E-02 0.36 1.0 T 5 -132.7767050 -0.966068E-05 0.675E-03 0.36 1.7 T 6 -132.7767050 -0.634228E-07 0.486E-03 0.36 2.4 T 7 -132.7767071 -0.208965E-05 0.164E-03 0.36 7.0 T 8 -132.7767072 -0.108646E-06 0.899E-04 0.36 12.8 T 9 -132.7767073 -0.261072E-07 0.466E-04 0.36 24.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -131.1153597 Eh change -0.9392509E-05 Eh gradient norm : 0.0005849 Eh/α predicted -0.4059530E-05 ( -56.78%) displ. norm : 0.2317487 α lambda -0.8784828E-05 maximum displ.: 0.1426733 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -132.7766961 -0.132777E+03 0.445E-02 0.35 0.0 T 2 -132.7765033 0.192789E-03 0.777E-02 0.36 1.0 T 3 -132.7767154 -0.212023E-03 0.237E-02 0.35 1.0 T 4 -132.7767040 0.113323E-04 0.341E-02 0.35 1.0 T 5 -132.7767265 -0.224806E-04 0.895E-03 0.35 1.3 T 6 -132.7767273 -0.819612E-06 0.431E-03 0.35 2.7 T 7 -132.7767285 -0.118687E-05 0.245E-03 0.35 4.7 T 8 -132.7767289 -0.420603E-06 0.147E-03 0.35 7.8 T 9 -132.7767290 -0.894866E-07 0.607E-04 0.35 19.0 T 10 -132.7767290 0.496578E-08 0.531E-04 0.35 21.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.029 sec * total energy : -131.1153690 Eh change -0.9336753E-05 Eh gradient norm : 0.0007093 Eh/α predicted -0.4499616E-05 ( -51.81%) displ. norm : 0.2255224 α lambda -0.8253251E-05 maximum displ.: 0.1361648 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -132.7768382 -0.132777E+03 0.432E-02 0.34 0.0 T 2 -132.7766256 0.212628E-03 0.656E-02 0.35 1.0 T 3 -132.7768205 -0.194879E-03 0.291E-02 0.34 1.0 T 4 -132.7768139 0.658669E-05 0.400E-02 0.35 1.0 T 5 -132.7768613 -0.474310E-04 0.124E-02 0.35 1.0 T 6 -132.7768677 -0.642459E-05 0.640E-03 0.35 1.8 T 7 -132.7768692 -0.149550E-05 0.213E-03 0.35 5.4 T 8 -132.7768694 -0.179480E-06 0.793E-04 0.35 14.6 T 9 -132.7768694 -0.169342E-07 0.449E-04 0.35 25.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -131.1153779 Eh change -0.8891518E-05 Eh gradient norm : 0.0007614 Eh/α predicted -0.4222098E-05 ( -52.52%) displ. norm : 0.1818630 α lambda -0.7798460E-05 maximum displ.: 0.1025985 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -132.7771648 -0.132777E+03 0.370E-02 0.34 0.0 T 2 -132.7769167 0.248086E-03 0.594E-02 0.35 1.0 T 3 -132.7771449 -0.228186E-03 0.294E-02 0.34 1.0 T 4 -132.7771772 -0.322934E-04 0.286E-02 0.34 1.0 T 5 -132.7771903 -0.131374E-04 0.113E-02 0.34 1.0 T 6 -132.7771949 -0.459133E-05 0.566E-03 0.34 2.0 T 7 -132.7771960 -0.109555E-05 0.202E-03 0.34 5.7 T 8 -132.7771961 -0.982584E-07 0.723E-04 0.34 16.0 T 9 -132.7771961 -0.112940E-07 0.460E-04 0.34 25.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -131.1153874 Eh change -0.9509962E-05 Eh gradient norm : 0.0008922 Eh/α predicted -0.3959669E-05 ( -58.36%) displ. norm : 0.1877289 α lambda -0.1087528E-04 maximum displ.: 0.0903219 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -132.7773323 -0.132777E+03 0.401E-02 0.33 0.0 T 2 -132.7769201 0.412270E-03 0.677E-02 0.34 1.0 T 3 -132.7773127 -0.392639E-03 0.369E-02 0.33 1.0 T 4 -132.7773732 -0.605050E-04 0.248E-02 0.34 1.0 T 5 -132.7773721 0.108097E-05 0.113E-02 0.34 1.0 T 6 -132.7773758 -0.365885E-05 0.512E-03 0.34 2.3 T 7 -132.7773768 -0.107413E-05 0.233E-03 0.34 4.9 T 8 -132.7773769 -0.101344E-06 0.832E-04 0.34 13.9 T 9 -132.7773770 -0.138620E-07 0.578E-04 0.34 20.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -131.1154011 Eh change -0.1363986E-04 Eh gradient norm : 0.0009713 Eh/α predicted -0.5524736E-05 ( -59.50%) displ. norm : 0.2694253 α lambda -0.1452402E-04 maximum displ.: 0.1249993 α in ANC's #2, #6, #5, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -132.7766774 -0.132777E+03 0.584E-02 0.33 0.0 T 2 -132.7755868 0.109060E-02 0.108E-01 0.34 1.0 T 3 -132.7766887 -0.110188E-02 0.495E-02 0.33 1.0 T 4 -132.7767843 -0.956243E-04 0.360E-02 0.33 1.0 T 5 -132.7767836 0.675799E-06 0.170E-02 0.33 1.0 T 6 -132.7767907 -0.703483E-05 0.751E-03 0.33 1.5 T 7 -132.7767928 -0.207187E-05 0.371E-03 0.33 3.1 T 8 -132.7767930 -0.259697E-06 0.132E-03 0.33 8.7 T 9 -132.7767931 -0.409349E-07 0.885E-04 0.33 13.0 T 10 -132.7767931 0.183891E-08 0.787E-04 0.33 14.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.029 sec * total energy : -131.1154175 Eh change -0.1642896E-04 Eh gradient norm : 0.0011874 Eh/α predicted -0.7501383E-05 ( -54.34%) displ. norm : 0.1423222 α lambda -0.9411515E-05 maximum displ.: 0.0701026 α in ANC's #1, #6, #5, ... * RMSD in coord.: 0.2933202 α energy gain -0.5004140E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.7750721601321047E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010074 0.010261 0.010404 0.010509 0.010625 0.010775 0.011176 0.011723 0.011814 0.011971 0.012306 Highest eigenvalues 2.138959 2.139980 2.156421 2.265358 2.285093 2.301427 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -132.7771187 -0.132777E+03 0.314E-02 0.32 0.0 T 2 -132.7767315 0.387205E-03 0.633E-02 0.33 1.0 T 3 -132.7771351 -0.403629E-03 0.244E-02 0.33 1.0 T 4 -132.7771535 -0.183724E-04 0.200E-02 0.33 1.0 T 5 -132.7771547 -0.124996E-05 0.964E-03 0.33 1.2 T 6 -132.7771569 -0.213106E-05 0.400E-03 0.33 2.9 T 7 -132.7771573 -0.427269E-06 0.204E-03 0.33 5.7 T 8 -132.7771573 -0.637084E-07 0.870E-04 0.33 13.3 T 9 -132.7771574 -0.164653E-07 0.620E-04 0.33 18.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -131.1154291 Eh change -0.1162823E-04 Eh gradient norm : 0.0010244 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0309735 α lambda -0.5713075E-05 maximum displ.: 0.0192624 α in ANC's #1, #13, #4, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -132.7770497 -0.132777E+03 0.717E-03 0.33 0.0 T 2 -132.7770406 0.910512E-05 0.123E-02 0.33 1.0 T 3 -132.7770509 -0.102080E-04 0.546E-03 0.33 2.1 T 4 -132.7770495 0.135437E-05 0.471E-03 0.33 2.5 T 5 -132.7770510 -0.151126E-05 0.134E-03 0.33 8.6 T 6 -132.7770510 -0.657718E-08 0.111E-03 0.33 10.4 T 7 -132.7770511 -0.114594E-06 0.399E-04 0.33 28.9 T 8 -132.7770511 -0.341066E-08 0.281E-04 0.33 41.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.029 sec * total energy : -131.1154371 Eh change -0.7991380E-05 Eh gradient norm : 0.0006038 Eh/α predicted -0.3174815E-05 ( -60.27%) displ. norm : 0.1112811 α lambda -0.1761661E-04 maximum displ.: 0.0627707 α in ANC's #1, #13, #4, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -132.7768051 -0.132777E+03 0.242E-02 0.32 0.0 T 2 -132.7767105 0.945457E-04 0.404E-02 0.33 1.0 T 3 -132.7768156 -0.105034E-03 0.179E-02 0.33 1.0 T 4 -132.7767979 0.176694E-04 0.159E-02 0.32 1.0 T 5 -132.7768181 -0.202459E-04 0.462E-03 0.33 2.5 T 6 -132.7768185 -0.397309E-06 0.225E-03 0.33 5.1 T 7 -132.7768188 -0.287568E-06 0.162E-03 0.33 7.1 T 8 -132.7768190 -0.157693E-06 0.935E-04 0.33 12.3 T 9 -132.7768190 -0.458928E-08 0.652E-04 0.33 17.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.029 sec * total energy : -131.1154538 Eh change -0.1662590E-04 Eh gradient norm : 0.0009615 Eh/α predicted -0.8861382E-05 ( -46.70%) displ. norm : 0.0852682 α lambda -0.8593401E-05 maximum displ.: 0.0537542 α in ANC's #1, #13, #6, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -132.7769477 -0.132777E+03 0.168E-02 0.32 0.0 T 2 -132.7769045 0.431894E-04 0.291E-02 0.33 1.0 T 3 -132.7769512 -0.466552E-04 0.125E-02 0.32 1.0 T 4 -132.7769411 0.100922E-04 0.127E-02 0.32 1.0 T 5 -132.7769488 -0.771512E-05 0.672E-03 0.33 1.7 T 6 -132.7769532 -0.441259E-05 0.140E-03 0.32 8.3 T 7 -132.7769533 -0.653422E-07 0.699E-04 0.32 16.5 T 8 -132.7769533 -0.628978E-08 0.537E-04 0.32 21.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.029 sec * total energy : -131.1154617 Eh change -0.7911375E-05 Eh gradient norm : 0.0011006 Eh/α predicted -0.4323591E-05 ( -45.35%) displ. norm : 0.0582923 α lambda -0.5871264E-05 maximum displ.: 0.0397414 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -132.7771899 -0.132777E+03 0.959E-03 0.32 0.0 T 2 -132.7771830 0.692228E-05 0.105E-02 0.33 1.1 T 3 -132.7771832 -0.142142E-06 0.961E-03 0.32 1.2 T 4 -132.7771893 -0.612867E-05 0.873E-03 0.32 1.3 T 5 -132.7771906 -0.132842E-05 0.290E-03 0.32 4.0 T 6 -132.7771909 -0.262553E-06 0.122E-03 0.32 9.5 T 7 -132.7771909 -0.236955E-07 0.508E-04 0.32 22.7 T 8 -132.7771909 -0.385455E-09 0.475E-04 0.32 24.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.029 sec * total energy : -131.1154689 Eh change -0.7284420E-05 Eh gradient norm : 0.0007550 Eh/α predicted -0.2940229E-05 ( -59.64%) displ. norm : 0.0812208 α lambda -0.8460702E-05 maximum displ.: 0.0554949 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -132.7772687 -0.132777E+03 0.144E-02 0.32 0.0 T 2 -132.7772681 0.646516E-06 0.145E-02 0.32 1.0 T 3 -132.7772690 -0.919220E-06 0.885E-03 0.32 1.3 T 4 -132.7772681 0.854209E-06 0.969E-03 0.32 1.2 T 5 -132.7772693 -0.114355E-05 0.210E-03 0.32 5.5 T 6 -132.7772694 -0.149644E-06 0.854E-04 0.32 13.5 T 7 -132.7772695 -0.148420E-07 0.441E-04 0.32 26.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.029 sec * total energy : -131.1154790 Eh change -0.1002405E-04 Eh gradient norm : 0.0007238 Eh/α predicted -0.4246849E-05 ( -57.63%) displ. norm : 0.1002692 α lambda -0.8180809E-05 maximum displ.: 0.0687841 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -132.7770830 -0.132777E+03 0.175E-02 0.32 0.0 T 2 -132.7770615 0.214772E-04 0.200E-02 0.32 1.0 T 3 -132.7770670 -0.549077E-05 0.193E-02 0.32 1.0 T 4 -132.7770849 -0.178602E-04 0.114E-02 0.32 1.0 T 5 -132.7770835 0.137872E-05 0.703E-03 0.32 1.6 T 6 -132.7770860 -0.249319E-05 0.154E-03 0.32 7.5 T 7 -132.7770861 -0.113194E-06 0.718E-04 0.32 16.1 T 8 -132.7770861 -0.150052E-07 0.525E-04 0.32 22.0 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.029 sec * total energy : -131.1154881 Eh change -0.9176797E-05 Eh gradient norm : 0.0008916 Eh/α predicted -0.4109148E-05 ( -55.22%) displ. norm : 0.0825314 α lambda -0.6469759E-05 maximum displ.: 0.0594368 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -132.7771047 -0.132777E+03 0.143E-02 0.32 0.0 T 2 -132.7771006 0.408956E-05 0.155E-02 0.32 1.0 T 3 -132.7771021 -0.158355E-05 0.102E-02 0.32 1.1 T 4 -132.7770999 0.225720E-05 0.140E-02 0.32 1.0 T 5 -132.7771046 -0.472795E-05 0.476E-03 0.32 2.4 T 6 -132.7771058 -0.117663E-05 0.132E-03 0.32 8.7 T 7 -132.7771059 -0.584792E-07 0.620E-04 0.32 18.6 T 8 -132.7771059 -0.200877E-07 0.412E-04 0.32 28.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.029 sec * total energy : -131.1154958 Eh change -0.7701843E-05 Eh gradient norm : 0.0009821 Eh/α predicted -0.3246200E-05 ( -57.85%) displ. norm : 0.0682397 α lambda -0.6297199E-05 maximum displ.: 0.0491601 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -132.7772552 -0.132777E+03 0.121E-02 0.32 0.0 T 2 -132.7772491 0.615129E-05 0.142E-02 0.32 1.0 T 3 -132.7772519 -0.280563E-05 0.938E-03 0.32 1.2 T 4 -132.7772510 0.913312E-06 0.124E-02 0.32 1.0 T 5 -132.7772555 -0.456280E-05 0.477E-03 0.32 2.4 T 6 -132.7772565 -0.990544E-06 0.121E-03 0.32 9.6 T 7 -132.7772566 -0.444782E-07 0.478E-04 0.32 24.1 T 8 -132.7772566 -0.292920E-08 0.391E-04 0.32 29.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.029 sec * total energy : -131.1155043 Eh change -0.8453991E-05 Eh gradient norm : 0.0008281 Eh/α predicted -0.3156788E-05 ( -62.66%) displ. norm : 0.1042323 α lambda -0.9990020E-05 maximum displ.: 0.0740702 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -132.7772033 -0.132777E+03 0.187E-02 0.32 0.0 T 2 -132.7771355 0.678316E-04 0.296E-02 0.32 1.0 T 3 -132.7771972 -0.617052E-04 0.155E-02 0.32 1.0 T 4 -132.7772085 -0.112765E-04 0.156E-02 0.32 1.0 T 5 -132.7772106 -0.209765E-05 0.647E-03 0.32 1.8 T 6 -132.7772115 -0.884473E-06 0.219E-03 0.32 5.3 T 7 -132.7772116 -0.183230E-06 0.553E-04 0.32 20.9 T 8 -132.7772116 -0.339708E-08 0.516E-04 0.32 22.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.029 sec * total energy : -131.1155171 Eh change -0.1276953E-04 Eh gradient norm : 0.0005524 Eh/α predicted -0.5021906E-05 ( -60.67%) displ. norm : 0.1343101 α lambda -0.1063910E-04 maximum displ.: 0.0961645 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -132.7770637 -0.132777E+03 0.245E-02 0.32 0.0 T 2 -132.7769098 0.153923E-03 0.427E-02 0.32 1.0 T 3 -132.7770613 -0.151470E-03 0.189E-02 0.32 1.0 T 4 -132.7770738 -0.125493E-04 0.210E-02 0.32 1.0 T 5 -132.7770793 -0.549246E-05 0.871E-03 0.32 1.3 T 6 -132.7770810 -0.172627E-05 0.286E-03 0.32 4.0 T 7 -132.7770813 -0.295409E-06 0.151E-03 0.32 7.7 T 8 -132.7770814 -0.423478E-07 0.785E-04 0.32 14.7 T 9 -132.7770814 -0.104098E-07 0.459E-04 0.32 25.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -131.1155298 Eh change -0.1274582E-04 Eh gradient norm : 0.0008154 Eh/α predicted -0.5366076E-05 ( -57.90%) displ. norm : 0.1227370 α lambda -0.8559722E-05 maximum displ.: 0.0884616 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -132.7771580 -0.132777E+03 0.232E-02 0.32 0.0 T 2 -132.7769127 0.245315E-03 0.496E-02 0.32 1.0 T 3 -132.7771703 -0.257639E-03 0.172E-02 0.32 1.0 T 4 -132.7771797 -0.944974E-05 0.153E-02 0.32 1.0 T 5 -132.7771800 -0.263498E-06 0.744E-03 0.32 1.6 T 6 -132.7771812 -0.115867E-05 0.286E-03 0.32 4.0 T 7 -132.7771815 -0.286832E-06 0.147E-03 0.32 7.9 T 8 -132.7771815 -0.294747E-07 0.618E-04 0.32 18.7 T 9 -132.7771815 -0.115128E-07 0.370E-04 0.32 31.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -131.1155406 Eh change -0.1078223E-04 Eh gradient norm : 0.0008457 Eh/α predicted -0.4310018E-05 ( -60.03%) displ. norm : 0.1134846 α lambda -0.7797215E-05 maximum displ.: 0.0833442 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -132.7772102 -0.132777E+03 0.216E-02 0.32 0.0 T 2 -132.7769828 0.227377E-03 0.472E-02 0.32 1.0 T 3 -132.7772216 -0.238823E-03 0.160E-02 0.32 1.0 T 4 -132.7772297 -0.811191E-05 0.140E-02 0.32 1.0 T 5 -132.7772303 -0.543988E-06 0.692E-03 0.32 1.7 T 6 -132.7772313 -0.999089E-06 0.266E-03 0.32 4.3 T 7 -132.7772315 -0.190366E-06 0.137E-03 0.32 8.4 T 8 -132.7772315 -0.212350E-07 0.583E-04 0.32 19.8 T 9 -132.7772315 -0.853379E-08 0.393E-04 0.32 29.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -131.1155516 Eh change -0.1104782E-04 Eh gradient norm : 0.0007144 Eh/α predicted -0.3925339E-05 ( -64.47%) displ. norm : 0.1186084 α lambda -0.9531848E-05 maximum displ.: 0.0877840 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -132.7772283 -0.132777E+03 0.233E-02 0.32 0.0 T 2 -132.7769425 0.285790E-03 0.524E-02 0.32 1.0 T 3 -132.7772438 -0.301335E-03 0.166E-02 0.32 1.0 T 4 -132.7772517 -0.791314E-05 0.153E-02 0.32 1.0 T 5 -132.7772530 -0.127804E-05 0.736E-03 0.32 1.6 T 6 -132.7772541 -0.112486E-05 0.284E-03 0.32 4.1 T 7 -132.7772543 -0.168754E-06 0.132E-03 0.32 8.7 T 8 -132.7772543 -0.173020E-07 0.605E-04 0.32 19.1 T 9 -132.7772543 -0.668072E-08 0.441E-04 0.32 26.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -131.1155650 Eh change -0.1335899E-04 Eh gradient norm : 0.0004406 Eh/α predicted -0.4797113E-05 ( -64.09%) displ. norm : 0.1409007 α lambda -0.1164867E-04 maximum displ.: 0.1035174 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -132.7772302 -0.132777E+03 0.278E-02 0.31 0.0 T 2 -132.7767987 0.431566E-03 0.640E-02 0.32 1.0 T 3 -132.7772540 -0.455371E-03 0.199E-02 0.32 1.0 T 4 -132.7772661 -0.120249E-04 0.168E-02 0.31 1.0 T 5 -132.7772671 -0.992893E-06 0.876E-03 0.32 1.3 T 6 -132.7772685 -0.146007E-05 0.334E-03 0.32 3.5 T 7 -132.7772687 -0.215158E-06 0.151E-03 0.32 7.7 T 8 -132.7772688 -0.283968E-07 0.719E-04 0.32 16.1 T 9 -132.7772688 -0.858435E-08 0.524E-04 0.32 22.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.029 sec * total energy : -131.1155810 Eh change -0.1599104E-04 Eh gradient norm : 0.0004514 Eh/α predicted -0.5880333E-05 ( -63.23%) displ. norm : 0.1600072 α lambda -0.1260923E-04 maximum displ.: 0.1179020 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -132.7771729 -0.132777E+03 0.312E-02 0.31 0.0 T 2 -132.7766600 0.512902E-03 0.700E-02 0.32 1.0 T 3 -132.7771993 -0.539323E-03 0.219E-02 0.31 1.0 T 4 -132.7772139 -0.145667E-04 0.206E-02 0.31 1.0 T 5 -132.7772163 -0.242461E-05 0.980E-03 0.31 1.2 T 6 -132.7772182 -0.187310E-05 0.356E-03 0.31 3.2 T 7 -132.7772184 -0.231363E-06 0.173E-03 0.31 6.7 T 8 -132.7772185 -0.448429E-07 0.788E-04 0.31 14.6 T 9 -132.7772185 -0.835956E-08 0.586E-04 0.31 19.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -131.1155984 Eh change -0.1743590E-04 Eh gradient norm : 0.0007034 Eh/α predicted -0.6379285E-05 ( -63.41%) displ. norm : 0.1545716 α lambda -0.1182768E-04 maximum displ.: 0.1134799 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -132.7771990 -0.132777E+03 0.305E-02 0.31 0.0 T 2 -132.7766538 0.545206E-03 0.716E-02 0.31 1.0 T 3 -132.7772315 -0.577708E-03 0.208E-02 0.31 1.0 T 4 -132.7772432 -0.116970E-04 0.195E-02 0.31 1.0 T 5 -132.7772450 -0.182062E-05 0.964E-03 0.31 1.2 T 6 -132.7772469 -0.190565E-05 0.370E-03 0.31 3.1 T 7 -132.7772472 -0.251733E-06 0.181E-03 0.31 6.4 T 8 -132.7772472 -0.530646E-07 0.810E-04 0.31 14.2 T 9 -132.7772472 -0.914483E-08 0.597E-04 0.31 19.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -131.1156152 Eh change -0.1678143E-04 Eh gradient norm : 0.0008281 Eh/α predicted -0.5980809E-05 ( -64.36%) displ. norm : 0.1720602 α lambda -0.1364446E-04 maximum displ.: 0.1257614 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -132.7771695 -0.132777E+03 0.339E-02 0.31 0.0 T 2 -132.7765231 0.646310E-03 0.780E-02 0.31 1.0 T 3 -132.7772054 -0.682301E-03 0.233E-02 0.31 1.0 T 4 -132.7772216 -0.161462E-04 0.219E-02 0.31 1.0 T 5 -132.7772234 -0.176802E-05 0.101E-02 0.31 1.1 T 6 -132.7772254 -0.205913E-05 0.362E-03 0.31 3.2 T 7 -132.7772257 -0.272873E-06 0.208E-03 0.31 5.5 T 8 -132.7772258 -0.669970E-07 0.882E-04 0.31 13.1 T 9 -132.7772258 -0.109278E-07 0.644E-04 0.31 17.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -131.1156348 Eh change -0.1954724E-04 Eh gradient norm : 0.0008150 Eh/α predicted -0.6914925E-05 ( -64.62%) displ. norm : 0.2008501 α lambda -0.1634634E-04 maximum displ.: 0.1463352 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -132.7771228 -0.132777E+03 0.414E-02 0.30 0.0 T 2 -132.7760847 0.103814E-02 0.989E-02 0.31 1.0 T 3 -132.7771846 -0.109989E-02 0.280E-02 0.30 1.0 T 4 -132.7772062 -0.216026E-04 0.262E-02 0.30 1.0 T 5 -132.7772095 -0.330439E-05 0.122E-02 0.30 1.0 T 6 -132.7772129 -0.342495E-05 0.480E-03 0.30 2.4 T 7 -132.7772134 -0.488696E-06 0.273E-03 0.30 4.2 T 8 -132.7772135 -0.121865E-06 0.107E-03 0.30 10.8 T 9 -132.7772135 -0.183833E-07 0.756E-04 0.30 15.3 T 10 -132.7772135 -0.156876E-08 0.637E-04 0.30 18.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.029 sec * total energy : -131.1156578 Eh change -0.2307685E-04 Eh gradient norm : 0.0006864 Eh/α predicted -0.8320612E-05 ( -63.94%) displ. norm : 0.2293176 α lambda -0.1815800E-04 maximum displ.: 0.1675599 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -132.7769965 -0.132777E+03 0.484E-02 0.30 0.0 T 2 -132.7754952 0.150130E-02 0.118E-01 0.30 1.0 T 3 -132.7770894 -0.159425E-02 0.316E-02 0.30 1.0 T 4 -132.7771171 -0.276817E-04 0.294E-02 0.30 1.0 T 5 -132.7771205 -0.335364E-05 0.134E-02 0.30 1.0 T 6 -132.7771239 -0.339228E-05 0.423E-03 0.30 2.7 T 7 -132.7771244 -0.507367E-06 0.243E-03 0.30 4.8 T 8 -132.7771245 -0.743176E-07 0.133E-03 0.30 8.7 T 9 -132.7771245 -0.258782E-07 0.830E-04 0.30 13.9 T 10 -132.7771245 -0.498375E-08 0.704E-04 0.30 16.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.029 sec * total energy : -131.1156831 Eh change -0.2528973E-04 Eh gradient norm : 0.0005502 Eh/α predicted -0.9295901E-05 ( -63.24%) displ. norm : 0.2489141 α lambda -0.1881810E-04 maximum displ.: 0.1831673 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -132.7769247 -0.132777E+03 0.543E-02 0.30 0.0 T 2 -132.7749386 0.198610E-02 0.136E-01 0.30 1.0 T 3 -132.7770460 -0.210740E-02 0.354E-02 0.30 1.0 T 4 -132.7770833 -0.372716E-04 0.314E-02 0.30 1.0 T 5 -132.7770879 -0.467243E-05 0.147E-02 0.30 1.0 T 6 -132.7770919 -0.392166E-05 0.459E-03 0.30 2.5 T 7 -132.7770925 -0.601025E-06 0.241E-03 0.30 4.8 T 8 -132.7770925 -0.669004E-07 0.155E-03 0.30 7.5 T 9 -132.7770926 -0.342997E-07 0.918E-04 0.30 12.6 T 10 -132.7770926 -0.694081E-08 0.793E-04 0.30 14.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.029 sec * total energy : -131.1157092 Eh change -0.2611406E-04 Eh gradient norm : 0.0004921 Eh/α predicted -0.9669709E-05 ( -62.97%) displ. norm : 0.2517232 α lambda -0.1802191E-04 maximum displ.: 0.1868202 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -132.7769063 -0.132777E+03 0.564E-02 0.30 0.0 T 2 -132.7745988 0.230750E-02 0.146E-01 0.29 1.0 T 3 -132.7770562 -0.245745E-02 0.347E-02 0.29 1.0 T 4 -132.7770910 -0.347330E-04 0.313E-02 0.29 1.0 T 5 -132.7770950 -0.401149E-05 0.154E-02 0.29 1.0 T 6 -132.7770985 -0.352931E-05 0.448E-03 0.29 2.6 T 7 -132.7770992 -0.714468E-06 0.151E-03 0.29 7.6 T 8 -132.7770993 -0.654238E-07 0.120E-03 0.29 9.6 T 9 -132.7770993 0.180634E-07 0.106E-03 0.29 10.9 T 10 -132.7770993 -0.379685E-07 0.112E-03 0.29 10.3 T 11 -132.7770993 -0.214926E-07 0.556E-04 0.29 20.8 T 12 -132.7770993 -0.115554E-07 0.324E-04 0.29 35.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.029 sec * total energy : -131.1157339 Eh change -0.2465710E-04 Eh gradient norm : 0.0005833 Eh/α predicted -0.9265697E-05 ( -62.42%) displ. norm : 0.2313680 α lambda -0.1588719E-04 maximum displ.: 0.1737364 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -132.7770011 -0.132777E+03 0.523E-02 0.29 0.0 T 2 -132.7749520 0.204902E-02 0.136E-01 0.28 1.0 T 3 -132.7771336 -0.218152E-02 0.317E-02 0.29 1.0 T 4 -132.7771654 -0.317936E-04 0.280E-02 0.29 1.0 T 5 -132.7771680 -0.260248E-05 0.145E-02 0.29 1.0 T 6 -132.7771709 -0.291627E-05 0.392E-03 0.29 2.9 T 7 -132.7771713 -0.458159E-06 0.151E-03 0.29 7.6 T 8 -132.7771714 -0.536525E-07 0.143E-03 0.29 8.1 T 9 -132.7771714 -0.541202E-07 0.933E-04 0.29 12.4 T 10 -132.7771714 -0.350494E-08 0.738E-04 0.29 15.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.029 sec * total energy : -131.1157555 Eh change -0.2154852E-04 Eh gradient norm : 0.0006309 Eh/α predicted -0.8134542E-05 ( -62.25%) displ. norm : 0.2104011 α lambda -0.1443907E-04 maximum displ.: 0.1599837 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -132.7771902 -0.132777E+03 0.486E-02 0.29 0.0 T 2 -132.7753442 0.184603E-02 0.130E-01 0.28 1.0 T 3 -132.7773146 -0.197038E-02 0.281E-02 0.29 1.0 T 4 -132.7773394 -0.248201E-04 0.249E-02 0.29 1.0 T 5 -132.7773409 -0.153103E-05 0.126E-02 0.29 1.0 T 6 -132.7773434 -0.244162E-05 0.346E-03 0.29 3.3 T 7 -132.7773437 -0.327852E-06 0.147E-03 0.29 7.9 T 8 -132.7773437 -0.355452E-07 0.146E-03 0.29 7.9 T 9 -132.7773438 -0.525896E-07 0.953E-04 0.29 12.1 T 10 -132.7773438 -0.274477E-08 0.764E-04 0.29 15.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.029 sec * total energy : -131.1157755 Eh change -0.2007752E-04 Eh gradient norm : 0.0006195 Eh/α predicted -0.7363409E-05 ( -63.33%) displ. norm : 0.2212644 α lambda -0.1576006E-04 maximum displ.: 0.1696256 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -132.7772382 -0.132777E+03 0.497E-02 0.29 0.0 T 2 -132.7753760 0.186219E-02 0.130E-01 0.27 1.0 T 3 -132.7773614 -0.198537E-02 0.284E-02 0.29 1.0 T 4 -132.7773899 -0.285309E-04 0.259E-02 0.29 1.0 T 5 -132.7773912 -0.132779E-05 0.132E-02 0.29 1.0 T 6 -132.7773945 -0.324073E-05 0.343E-03 0.29 3.4 T 7 -132.7773947 -0.247008E-06 0.194E-03 0.29 5.9 T 8 -132.7773948 -0.957644E-07 0.143E-03 0.29 8.1 T 9 -132.7773949 -0.349406E-07 0.904E-04 0.29 12.8 T 10 -132.7773949 0.138186E-08 0.781E-04 0.29 14.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.029 sec * total energy : -131.1157974 Eh change -0.2187199E-04 Eh gradient norm : 0.0006073 Eh/α predicted -0.8053205E-05 ( -63.18%) displ. norm : 0.2292921 α lambda -0.1668832E-04 maximum displ.: 0.1764455 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -132.7773073 -0.132777E+03 0.503E-02 0.29 0.0 T 2 -132.7754722 0.183508E-02 0.130E-01 0.27 1.0 T 3 -132.7774308 -0.195861E-02 0.282E-02 0.29 1.0 T 4 -132.7774592 -0.283919E-04 0.263E-02 0.29 1.0 T 5 -132.7774600 -0.855624E-06 0.128E-02 0.28 1.0 T 6 -132.7774640 -0.391288E-05 0.332E-03 0.29 3.5 T 7 -132.7774641 -0.184084E-06 0.202E-03 0.29 5.7 T 8 -132.7774642 -0.934660E-07 0.136E-03 0.29 8.5 T 9 -132.7774643 -0.295805E-07 0.873E-04 0.29 13.2 T 10 -132.7774643 0.525847E-08 0.775E-04 0.29 14.9 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.029 sec * total energy : -131.1158207 Eh change -0.2328717E-04 Eh gradient norm : 0.0005871 Eh/α predicted -0.8540731E-05 ( -63.32%) displ. norm : 0.2619702 α lambda -0.1877134E-04 maximum displ.: 0.2015229 α in ANC's #1, #2, #6, ... * RMSD in coord.: 0.4186633 α energy gain -0.4031809E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.7429308223584837E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010063 0.010265 0.010385 0.010517 0.010614 0.010867 0.011154 0.011747 0.011830 0.011960 0.012338 Highest eigenvalues 2.138303 2.139553 2.159709 2.266913 2.285491 2.297850 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -132.7771485 -0.132777E+03 0.537E-02 0.29 0.0 T 2 -132.7753759 0.177266E-02 0.129E-01 0.27 1.0 T 3 -132.7772586 -0.188278E-02 0.311E-02 0.29 1.0 T 4 -132.7772966 -0.379524E-04 0.313E-02 0.28 1.0 T 5 -132.7773001 -0.353840E-05 0.146E-02 0.28 1.0 T 6 -132.7773057 -0.555368E-05 0.349E-03 0.28 3.3 T 7 -132.7773059 -0.239362E-06 0.236E-03 0.28 4.9 T 8 -132.7773061 -0.122120E-06 0.131E-03 0.28 8.8 T 9 -132.7773061 -0.214029E-07 0.923E-04 0.28 12.5 T 10 -132.7773061 0.728733E-10 0.783E-04 0.28 14.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.029 sec * total energy : -131.1158444 Eh change -0.2368988E-04 Eh gradient norm : 0.0007381 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0229917 α lambda -0.3181512E-05 maximum displ.: 0.0159307 α in ANC's #1, #3, #16, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -132.7776327 -0.132778E+03 0.530E-03 0.28 0.0 T 2 -132.7776264 0.627858E-05 0.784E-03 0.29 1.5 T 3 -132.7776315 -0.514185E-05 0.492E-03 0.28 2.3 T 4 -132.7776330 -0.149465E-05 0.359E-03 0.28 3.2 T 5 -132.7776333 -0.299259E-06 0.210E-03 0.28 5.5 T 6 -132.7776334 -0.834479E-07 0.823E-04 0.28 14.0 T 7 -132.7776334 -0.140950E-07 0.267E-04 0.28 43.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.029 sec * total energy : -131.1158485 Eh change -0.4160739E-05 Eh gradient norm : 0.0003903 Eh/α predicted -0.1694364E-05 ( -59.28%) displ. norm : 0.0618442 α lambda -0.6529250E-05 maximum displ.: 0.0371826 α in ANC's #1, #3, #16, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 94 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0548183 Eh -34.3990 kcal/mol total RMSD : 1.7068143 a0 0.9032 Å total power (kW/mol): -1.5311212 (step) -10.5303 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.668 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 0.695 sec ( 5.082%) ANC generation ... 0 min, 0.027 sec ( 0.196%) coordinate transformation ... 0 min, 0.005 sec ( 0.034%) single point calculation ... 0 min, 12.840 sec ( 93.940%) optimization log ... 0 min, 0.038 sec ( 0.279%) hessian update ... 0 min, 0.005 sec ( 0.034%) rational function ... 0 min, 0.032 sec ( 0.232%) ================ final structure: ================ 75 xtb: 6.5.1 (b24c23e) N -2.99194964126744 -4.16048513969606 1.82050283505747 C -3.04440523641751 -5.05597869952244 0.68156259667261 C -3.63734201893259 -6.37464966307127 1.13763533920490 N -3.13544441453539 -6.64820113779907 2.48501294923268 C -3.86916777280935 -7.77270182236903 3.08708766298441 C -4.02966288560097 -7.43174897040137 4.56542631800864 N -4.54406284214459 -6.08325372243302 4.52546265719719 Mo -3.51832196083080 -4.59983127295535 3.65901612606330 N -1.72567513053606 -5.21061874006301 4.16199326707404 C -0.89584498752631 -5.75599985612972 3.11163343271635 C -1.68247526067069 -6.92372292053000 2.49432079944913 H 0.06317721727032 -6.12768077176560 3.47893632265971 H -0.68621895644531 -4.96283471018314 2.38303004924444 H -1.49647323706119 -7.80321945805809 3.11583390288781 H -1.32104626038410 -7.13679162209822 1.48486588901394 H -4.71071008283563 -8.12978456248833 5.05530737483794 H -3.06626649918224 -7.45215252364082 5.09405716431126 H -4.86809235427956 -7.82488197564371 2.64545682763447 H -3.36140471021479 -8.72712590322727 2.92421934047806 H -2.03200952203604 -5.19362164072997 0.27759301090006 H -3.67393174996519 -4.61714078751702 -0.10046119937814 H -3.37871517342982 -7.18424274682518 0.44428907615698 H -4.72919636001338 -6.26694285110710 1.18930231139396 C -2.49763619988915 -2.93270734634795 1.53067405686489 C -2.01307501616466 -2.48226061670266 0.28503826065691 C -1.55531499773098 -1.19666814015885 0.14665253303023 C -1.57844084608080 -0.30092277288352 1.22443834391171 C -2.01766602949096 -0.71349308846095 2.45247908873218 C -2.44851836701960 -2.04434208561950 2.63928364840489 N -2.93153608138217 -2.54338870914650 3.79373255985515 C -2.61228052826555 -1.88554408330075 4.93901782584142 C -1.34623522024680 -1.46814532393151 5.32645020251661 O -0.98307254530511 -0.83797755263269 6.29797290229431 Cl -0.01403058326166 -2.16896362864262 4.28308564327998 C -5.77604870763727 -5.80529011369883 5.00228574161089 C -6.58596633727617 -6.59594869441768 5.83797787783422 C -7.84747737895175 -6.16725790828683 6.17445760399900 C -8.34972865148048 -4.96137524406917 5.68156871964666 C -7.57430108895089 -4.15870546844308 4.87513243388121 C -6.27095523546867 -4.55138815030404 4.54303574544249 N -5.38904551332550 -3.87765062970732 3.74018687873976 C -5.70943806384131 -2.58659635363990 3.40689386139656 C -5.40718959228526 -2.06118684073596 2.17463617659020 O -5.02490926312296 -2.57329885444571 1.13445852637898 Cl -5.77881724730956 -0.26177046764074 2.11138690165943 C -1.28970183960203 -5.16046445301462 5.43181095360096 C -0.01514787452239 -5.51227047099164 5.92506592999569 C 0.29805707029615 -5.30985063370448 7.24294833749028 C -0.62467836433921 -4.71950594544453 8.11707575035699 C -1.87860339212539 -4.38942761189872 7.68043183167673 C -2.26176929548184 -4.64670594593410 6.34691248661875 N -3.44800133862517 -4.29999385659253 5.80072602475126 C -4.49535952109411 -3.95961123799715 6.57266833554578 C -4.85575893225964 -4.60852109456982 7.76606693465340 O -4.42539826500791 -5.57833735948769 8.33757128864460 Cl -6.36911129982606 -3.84246252593421 8.43991392771310 H -2.02040682926848 -3.12549143215414 -0.57877744848249 H -1.19757865547007 -0.85670124129887 -0.81295517933669 H -1.26566667331987 0.72176794043047 1.07971400078786 H -2.07070905763569 -0.02403842896272 3.28384962725474 H -3.37898359218838 -1.75953793891004 5.69408341018500 H -6.21588964426694 -7.52274778186880 6.24639062357586 H -8.46000763175346 -6.77038680941471 6.82640687689247 H -9.35122435188807 -4.65332672221203 5.93823906226072 H -7.97608440355655 -3.23531177313198 4.48589788207774 H -6.23400771047060 -1.96726363574411 4.12518336569798 H 0.74036092017445 -5.91152954539833 5.26849309513628 H 1.27981554312754 -5.57049343362077 7.60671593644059 H -0.33654061205441 -4.50236039027936 9.13361969979689 H -2.56733292834480 -3.89095550231911 8.34337862445047 H -5.18601641154474 -3.22567010962257 6.18706375621292 N -6.57054441059453 -5.25842136249961 1.17946950550647 H -6.08181108714663 -4.36570788165828 1.13939979442002 H -7.20247685907820 -5.21206325614868 1.97123164473733 H -7.14678221774676 -5.31385898819485 0.34654533499073 Bond Distances (Angstroems) --------------------------- N1-C2=1.4498 N1-Mo8=1.9622 N1-C24=1.3549 C2-N1=1.4498 C2-C3=1.5161 C2-H20=1.0987 C2-H21=1.0956 C3-C2=1.5161 C3-N4=1.4636 C3-H22=1.0968 C3-H23=1.0984 N4-C3=1.4636 N4-C5=1.4715 N4-Mo8=2.3918 N4-C11=1.4789 C5-N4=1.4715 C5-C6=1.5256 C5-H18=1.0934 C5-H19=1.0933 C6-C5=1.5256 C6-N7=1.4438 C6-H16=1.0914 C6-H17=1.0991 N7-C6=1.4438 N7-Mo8=2.0009 N7-C35=1.3500 Mo8-N1=1.9622 Mo8-N4=2.3918 Mo8-N7=2.0009 Mo8-N9=1.9595 Mo8-N30=2.1428 Mo8-N41=2.0069 Mo8-N52=2.1637 N9-Mo8=1.9595 N9-C10=1.4454 N9-C46=1.3435 C10-N9=1.4454 C10-C11=1.5373 C10-H12=1.0921 C10-H13=1.0972 C11-N4=1.4789 C11-C10=1.5373 C11-H14=1.0929 C11-H15=1.0932 H12-C10=1.0921 H13-C10=1.0972 H14-C11=1.0929 H15-C11=1.0932 H16-C6=1.0914 H17-C6=1.0991 H18-C5=1.0934 H19-C5=1.0933 H20-C2=1.0987 H21-C2=1.0956 H22-C3=1.0968 H23-C3=1.0984 C24-N1=1.3549 C24-C25=1.4104 C24-C29=1.4215 C25-C24=1.4104 C25-C26=1.3717 C25-H57=1.0770 C26-C25=1.3717 C26-C27=1.4016 C26-H58=1.0791 C27-C26=1.4016 C27-C28=1.3679 C27-H59=1.0792 C28-C27=1.3679 C28-C29=1.4113 C28-H60=1.0814 C29-C24=1.4215 C29-C28=1.4113 C29-N30=1.3473 N30-Mo8=2.1428 N30-C29=1.3473 N30-C31=1.3588 C31-N30=1.3588 C31-C32=1.3882 C31-H61=1.0834 C32-C31=1.3882 C32-O33=1.2136 C32-Cl34=1.8315 O33-C32=1.2136 Cl34-C32=1.8315 C35-N7=1.3500 C35-C36=1.4069 C35-C40=1.4241 C36-C35=1.4069 C36-C37=1.3742 C36-H62=1.0783 C37-C36=1.3742 C37-C38=1.3962 C37-H63=1.0789 C38-C37=1.3962 C38-C39=1.3769 C38-H64=1.0788 C39-C38=1.3769 C39-C40=1.4011 C39-H65=1.0796 C40-C35=1.4241 C40-C39=1.4011 C40-N41=1.3698 N41-Mo8=2.0069 N41-C40=1.3698 N41-C42=1.3713 C42-N41=1.3713 C42-C43=1.3733 C42-H66=1.0838 C43-C42=1.3733 C43-O44=1.2208 C43-Cl45=1.8385 O44-C43=1.2208 Cl45-C43=1.8385 C46-N9=1.3435 C46-C47=1.4112 C46-C51=1.4305 C47-C46=1.4112 C47-C48=1.3696 C47-H67=1.0776 C48-C47=1.3696 C48-C49=1.4014 C48-H68=1.0789 C49-C48=1.4014 C49-C50=1.3682 C49-H69=1.0787 C50-C49=1.3682 C50-C51=1.4111 C50-H70=1.0781 C51-C46=1.4305 C51-C50=1.4111 C51-N52=1.3512 N52-Mo8=2.1637 N52-C51=1.3512 N52-C53=1.3449 C53-N52=1.3449 C53-C54=1.4054 C53-H71=1.0791 C54-C53=1.4054 C54-O55=1.2051 C54-Cl56=1.8251 O55-C54=1.2051 Cl56-C54=1.8251 H57-C25=1.0770 H58-C26=1.0791 H59-C27=1.0792 H60-C28=1.0814 H61-C31=1.0834 H62-C36=1.0783 H63-C37=1.0789 H64-C38=1.0788 H65-C39=1.0796 H66-C42=1.0838 H67-C47=1.0776 H68-C48=1.0789 H69-C49=1.0787 H70-C50=1.0781 H71-C53=1.0791 N72-H73=1.0185 N72-H74=1.0141 N72-H75=1.0143 H73-N72=1.0185 H74-N72=1.0141 H75-N72=1.0143 C H Rav=1.0864 sigma=0.0081 Rmin=1.0770 Rmax=1.0991 27 C C Rav=1.4126 sigma=0.0469 Rmin=1.3679 Rmax=1.5373 24 N H Rav=1.0157 sigma=0.0020 Rmin=1.0141 Rmax=1.0185 3 N C Rav=1.3963 sigma=0.0523 Rmin=1.3435 Rmax=1.4789 15 O C Rav=1.2132 sigma=0.0064 Rmin=1.2051 Rmax=1.2208 3 Cl C Rav=1.8317 sigma=0.0054 Rmin=1.8251 Rmax=1.8385 3 Mo N Rav=2.0897 sigma=0.1452 Rmin=1.9595 Rmax=2.3918 7 selected bond angles (degree) -------------------- Mo8-N1-C2=126.02 C24-N1-C2=113.88 C24-N1-Mo8=120.08 C3-C2-N1=108.37 H20-C2-N1=109.44 H20-C2-C3=111.22 H21-C2-N1=109.52 H21-C2-C3=109.78 H21-C2-H20=108.49 N4-C3-C2=107.78 H22-C3-C2=111.08 H22-C3-N4=111.29 H23-C3-C2=108.52 H23-C3-N4=108.42 H23-C3-H22=109.66 C5-N4-C3=110.40 Mo8-N4-C3=103.70 Mo8-N4-C5=111.95 C11-N4-C3=112.18 C11-N4-C5=110.18 C11-N4-Mo8=108.28 C6-C5-N4=106.15 H18-C5-N4=109.07 H18-C5-C6=107.81 H19-C5-N4=112.00 H19-C5-C6=112.85 H19-C5-H18=108.81 N7-C6-C5=102.67 H16-C6-C5=110.96 H16-C6-N7=112.80 H17-C6-C5=111.70 H17-C6-N7=110.06 H17-C6-H16=108.62 Mo8-N7-C6=121.45 C35-N7-C6=120.51 C35-N7-Mo8=117.91 N4-Mo8-N1= 71.87 N7-Mo8-N1=135.18 N7-Mo8-N4= 70.10 N9-Mo8-N1= 93.72 N9-Mo8-N4= 73.30 N9-Mo8-N7= 97.28 N30-Mo8-N1= 76.74 N30-Mo8-N4=143.99 N30-Mo8-N7=145.56 N30-Mo8-N9= 91.86 N41-Mo8-N1=101.97 N41-Mo8-N4=118.51 N41-Mo8-N7= 76.79 N41-Mo8-N9=162.66 N41-Mo8-N30= 84.69 N52-Mo8-N1=152.58 N52-Mo8-N4=126.82 N52-Mo8-N7= 71.99 N52-Mo8-N9= 76.08 N52-Mo8-N30= 78.22 N52-Mo8-N41= 86.58 C10-N9-Mo8=117.15 C46-N9-Mo8=121.86 C46-N9-C10=120.97 C11-C10-N9=106.54 H12-C10-N9=112.84 H12-C10-C11=109.02 H13-C10-N9=108.63 H13-C10-C11=112.35 H13-C10-H12=107.55 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8= 2.61 C3-C2-N1-C24=181.07 H20-C2-N1-Mo8=241.16 H20-C2-N1-C24= 59.62 H21-C2-N1-Mo8=122.34 H21-C2-N1-C24=300.80 N4-C3-C2-N1=322.44 N4-C3-C2-H20= 82.79 N4-C3-C2-H21=202.87 H22-C3-C2-N1=200.28 H22-C3-C2-H20=320.63 H22-C3-C2-H21= 80.71 H23-C3-C2-N1= 79.65 H23-C3-C2-H20=200.00 H23-C3-C2-H21=320.08 C5-N4-C3-C2=169.07 C5-N4-C3-H22=291.10 C5-N4-C3-H23= 51.79 Mo8-N4-C3-C2= 49.00 Mo8-N4-C3-H22=171.02 Mo8-N4-C3-H23=291.71 C11-N4-C3-C2=292.37 C11-N4-C3-H22= 54.40 C11-N4-C3-H23=175.09 C6-C5-N4-C3=217.18 C6-C5-N4-Mo8=332.17 C6-C5-N4-C11= 92.73 H18-C5-N4-C3=333.10 H18-C5-N4-Mo8= 88.09 H18-C5-N4-C11=208.65 H19-C5-N4-C3= 93.61 H19-C5-N4-Mo8=208.59 H19-C5-N4-C11=329.16 N7-C6-C5-N4= 49.52 N7-C6-C5-H18=292.75 N7-C6-C5-H19=172.55 H16-C6-C5-N4=170.27 H16-C6-C5-H18= 53.51 H16-C6-C5-H19=293.31 H17-C6-C5-N4=291.63 H17-C6-C5-H18=174.86 H17-C6-C5-H19= 54.66 Mo8-N7-C6-C5=300.49 Mo8-N7-C6-H16=181.01 Mo8-N7-C6-H17= 59.54 C35-N7-C6-C5=116.34 C35-N7-C6-H16=356.85 C35-N7-C6-H17=235.38 N4-Mo8-N1-C2= 19.21 N4-Mo8-N1-C24=200.84 N7-Mo8-N1-C2=346.07 N7-Mo8-N1-C24=167.70 N9-Mo8-N1-C2= 90.29 N9-Mo8-N1-C24=271.92 N30-Mo8-N1-C2=181.33 N30-Mo8-N1-C24= 2.96 N41-Mo8-N1-C2=262.86 N41-Mo8-N1-C24= 84.49 N52-Mo8-N1-C2=156.82 N52-Mo8-N1-C24=338.45 N1-Mo8-N4-C3=323.14 N1-Mo8-N4-C5=204.12 N1-Mo8-N4-C11= 82.46 N7-Mo8-N4-C3=118.94 N7-Mo8-N4-C5=359.92 N7-Mo8-N4-C11=238.27 N9-Mo8-N4-C3=223.38 N9-Mo8-N4-C5=104.36 N9-Mo8-N4-C11=342.71 N30-Mo8-N4-C3=292.57 N30-Mo8-N4-C5=173.56 N30-Mo8-N4-C11= 51.90 N41-Mo8-N4-C3= 57.18 N41-Mo8-N4-C5=298.17 N41-Mo8-N4-C11=176.51 N52-Mo8-N4-C3=165.96 N52-Mo8-N4-C5= 46.94 N52-Mo8-N4-C11=285.28 N1-Mo8-N7-C6= 67.45 N1-Mo8-N7-C35=251.50 N4-Mo8-N7-C6= 33.91 N4-Mo8-N7-C35=217.96 N9-Mo8-N7-C6=324.66 N9-Mo8-N7-C35=148.72 N30-Mo8-N7-C6=220.53 N30-Mo8-N7-C35= 44.58 N41-Mo8-N7-C6=161.23 N41-Mo8-N7-C35=345.28 N52-Mo8-N7-C6=251.92 N52-Mo8-N7-C35= 75.97 C10-N9-Mo8-N1=331.45 C10-N9-Mo8-N4= 41.27 C10-N9-Mo8-N7=107.91 C10-N9-Mo8-N30=254.63 C10-N9-Mo8-N41=176.57 C10-N9-Mo8-N52=177.25 C46-N9-Mo8-N1=153.11 C46-N9-Mo8-N4=222.93 C46-N9-Mo8-N7=289.57 C46-N9-Mo8-N30= 76.29 C46-N9-Mo8-N41=358.22 C46-N9-Mo8-N52=358.90 C11-C10-N9-Mo8=302.98 C11-C10-N9-C46=121.33 H12-C10-N9-Mo8=183.38 H12-C10-N9-C46= 1.74 H13-C10-N9-Mo8= 64.22 H13-C10-N9-C46=242.57 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 234 : : # atomic orbitals 230 : : # shells 124 : : # electrons 235 : : 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 -132.7776334 -0.132778E+03 0.218E-04 0.28 0.0 T 2 -132.7776334 0.496968E-08 0.401E-04 0.28 28.8 T 3 -132.7776334 -0.587420E-08 0.166E-04 0.28 69.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0726644 -29.1887 ... ... ... ... 112 2.0000 -0.4165953 -11.3361 113 2.0000 -0.4099004 -11.1540 114 2.0000 -0.4016356 -10.9291 115 2.0000 -0.3945486 -10.7362 116 2.0000 -0.3926136 -10.6836 117 1.9737 -0.3627308 -9.8704 118 1.0222 -0.3558676 -9.6836 (HOMO) 119 0.0041 -0.3454116 -9.3991 (LUMO) 120 -0.3109379 -8.4610 121 -0.3045920 -8.2884 122 -0.2700870 -7.3494 123 -0.2463073 -6.7024 ... ... ... 230 1.9131086 52.0583 ------------------------------------------------------------- HL-Gap 0.0104559 Eh 0.2845 eV Fermi-level -0.3549692 Eh -9.6592 eV SCC (total) 0 d, 0 h, 0 min, 0.070 sec SCC setup ... 0 min, 0.002 sec ( 2.507%) Dispersion ... 0 min, 0.001 sec ( 1.570%) classical contributions ... 0 min, 0.000 sec ( 0.182%) integral evaluation ... 0 min, 0.008 sec ( 11.499%) iterations ... 0 min, 0.029 sec ( 41.767%) molecular gradient ... 0 min, 0.029 sec ( 40.831%) printout ... 0 min, 0.001 sec ( 1.567%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.115848539623 Eh :: :: total w/o Gsasa/hb -131.083138647641 Eh :: :: gradient norm 0.000382782505 Eh/a0 :: :: HOMO-LUMO gap 0.284520797407 eV :: ::.................................................:: :: SCC energy -132.777633407876 Eh :: :: -> isotropic ES 0.225031884058 Eh :: :: -> anisotropic ES -0.019905113526 Eh :: :: -> anisotropic XC 0.052252546931 Eh :: :: -> dispersion -0.146068874398 Eh :: :: -> Gsolv -0.076913153211 Eh :: :: -> Gelec -0.044203261229 Eh :: :: -> Gsasa -0.037233771854 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.653063623035 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 : 0.00039 estimated CPU time 32.88 min estimated wall time 2.74 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 6.51 21.97 29.46 32.34 39.28 49.59 eigval : 51.13 56.93 59.82 65.30 67.88 73.65 eigval : 80.72 84.00 98.14 102.35 105.80 109.20 eigval : 131.51 139.57 143.54 144.81 151.79 159.78 eigval : 162.03 167.42 183.81 191.00 198.99 215.69 eigval : 221.30 223.81 230.98 239.09 244.90 254.93 eigval : 260.02 273.55 284.33 297.01 297.84 318.89 eigval : 321.83 324.51 353.06 366.07 377.96 379.54 eigval : 382.70 390.60 393.93 404.68 411.87 412.48 eigval : 423.80 429.71 447.64 455.40 462.88 473.01 eigval : 479.33 481.56 498.32 505.31 507.83 510.26 eigval : 514.37 524.16 527.34 530.12 546.75 550.85 eigval : 554.71 559.11 576.18 582.21 589.96 597.40 eigval : 612.82 615.89 623.19 658.00 684.84 687.61 eigval : 694.83 699.49 724.31 737.22 747.08 758.97 eigval : 764.41 768.93 778.27 795.08 811.24 833.41 eigval : 839.54 848.65 849.77 850.64 858.51 863.01 eigval : 872.05 897.50 899.14 901.44 903.95 912.72 eigval : 916.07 918.57 925.06 955.30 984.80 998.40 eigval : 1035.58 1050.47 1052.07 1058.14 1070.24 1075.01 eigval : 1077.99 1083.86 1084.42 1086.03 1091.77 1109.71 eigval : 1115.32 1123.88 1139.43 1146.06 1149.51 1156.72 eigval : 1166.51 1171.96 1173.67 1176.47 1182.86 1192.55 eigval : 1195.54 1203.58 1214.32 1216.48 1233.18 1238.52 eigval : 1241.68 1243.80 1246.08 1254.81 1265.57 1288.69 eigval : 1289.30 1298.64 1311.21 1312.48 1317.41 1319.32 eigval : 1323.13 1330.83 1341.94 1345.80 1351.61 1356.09 eigval : 1365.56 1369.00 1371.12 1376.38 1412.32 1414.60 eigval : 1420.64 1436.28 1440.64 1445.43 1448.38 1449.06 eigval : 1455.96 1464.23 1468.04 1471.58 1528.29 1528.60 eigval : 1537.97 1565.72 1572.97 1574.57 1578.12 1580.21 eigval : 1667.23 1683.06 1713.68 2884.14 2889.68 2896.53 eigval : 2909.94 2921.51 2937.61 2952.70 2963.39 2971.95 eigval : 2974.40 2981.65 2986.71 3022.56 3033.49 3067.43 eigval : 3083.06 3087.74 3090.96 3093.33 3093.73 3099.92 eigval : 3099.96 3100.22 3107.80 3108.74 3112.66 3119.28 eigval : 3369.94 3431.44 3453.99 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0726647 -29.1887 ... ... ... ... 106 2.0000 -0.4349670 -11.8361 107 2.0000 -0.4310701 -11.7300 108 2.0000 -0.4291172 -11.6769 109 2.0000 -0.4257255 -11.5846 110 2.0000 -0.4196687 -11.4198 111 2.0000 -0.4173921 -11.3578 112 2.0000 -0.4165953 -11.3361 113 2.0000 -0.4099001 -11.1540 114 2.0000 -0.4016356 -10.9291 115 2.0000 -0.3945489 -10.7362 116 2.0000 -0.3926131 -10.6835 117 1.9737 -0.3627308 -9.8704 118 1.0222 -0.3558672 -9.6836 (HOMO) 119 0.0041 -0.3454116 -9.3991 (LUMO) 120 -0.3109377 -8.4610 121 -0.3045920 -8.2884 122 -0.2700870 -7.3494 123 -0.2463075 -6.7024 124 -0.2412628 -6.5651 125 -0.2393899 -6.5141 126 -0.2323306 -6.3220 127 -0.2296163 -6.2482 128 -0.2276742 -6.1953 129 -0.2159494 -5.8763 ... ... ... 230 1.9131086 52.0583 ------------------------------------------------------------- HL-Gap 0.0104556 Eh 0.2845 eV Fermi-level -0.3549690 Eh -9.6592 eV # Z covCN q C6AA α(0) 1 7 N 2.694 -0.174 24.765 7.391 2 6 C 3.819 -0.009 20.730 6.480 3 6 C 3.798 -0.045 21.387 6.585 4 7 N 3.419 -0.095 23.095 7.138 5 6 C 3.785 -0.028 21.091 6.542 6 6 C 3.816 -0.003 20.617 6.462 7 7 N 2.713 -0.203 25.418 7.488 8 42 Mo 7.029 0.590 358.379 38.936 9 7 N 2.699 -0.202 25.382 7.482 10 6 C 3.876 -0.007 20.647 6.461 11 6 C 3.773 -0.036 21.243 6.568 12 1 H 0.924 0.092 1.861 2.133 13 1 H 0.924 0.082 1.958 2.188 14 1 H 0.924 0.102 1.765 2.077 15 1 H 0.924 0.106 1.730 2.057 16 1 H 0.924 0.092 1.861 2.133 17 1 H 0.923 0.076 2.016 2.220 18 1 H 0.924 0.097 1.815 2.107 19 1 H 0.924 0.103 1.755 2.072 20 1 H 0.923 0.086 1.919 2.167 21 1 H 0.924 0.100 1.786 2.090 22 1 H 0.924 0.099 1.792 2.093 23 1 H 0.923 0.117 1.640 2.003 24 6 C 3.097 0.083 26.048 8.364 25 6 C 2.912 -0.049 29.217 8.864 26 6 C 2.917 -0.026 28.662 8.779 27 6 C 2.915 -0.028 28.704 8.786 28 6 C 2.914 -0.036 28.903 8.816 29 6 C 3.069 0.088 25.979 8.358 30 7 N 2.672 -0.137 23.975 7.272 31 6 C 2.929 -0.016 28.415 8.742 32 6 C 2.721 0.270 22.444 7.756 33 8 O 0.871 -0.449 22.673 6.384 34 17 Cl 0.938 -0.273 107.859 15.889 35 6 C 3.080 0.066 26.428 8.428 36 6 C 2.912 -0.047 29.176 8.857 37 6 C 2.916 -0.028 28.696 8.784 38 6 C 2.916 -0.029 28.736 8.791 39 6 C 2.912 -0.050 29.242 8.867 40 6 C 3.110 0.061 26.479 8.430 41 7 N 2.694 -0.160 24.452 7.344 42 6 C 2.989 -0.036 28.893 8.817 43 6 C 2.724 0.270 22.440 7.755 44 8 O 0.868 -0.443 22.544 6.366 45 17 Cl 0.945 -0.326 109.629 16.018 46 6 C 3.063 0.077 26.210 8.395 47 6 C 2.912 -0.046 29.132 8.851 48 6 C 2.916 -0.022 28.544 8.761 49 6 C 2.915 -0.026 28.651 8.777 50 6 C 2.913 -0.031 28.777 8.796 51 6 C 3.041 0.071 26.370 8.423 52 7 N 2.664 -0.119 23.590 7.213 53 6 C 2.932 -0.012 28.305 8.725 54 6 C 2.722 0.282 22.227 7.718 55 8 O 0.869 -0.392 21.510 6.218 56 17 Cl 0.956 -0.273 107.845 15.888 57 1 H 0.926 0.068 2.110 2.272 58 1 H 0.926 0.063 2.166 2.301 59 1 H 0.926 0.051 2.303 2.373 60 1 H 0.925 0.027 2.632 2.537 61 1 H 0.925 0.055 2.255 2.348 62 1 H 0.926 0.061 2.193 2.316 63 1 H 0.926 0.059 2.207 2.323 64 1 H 0.926 0.055 2.255 2.348 65 1 H 0.926 0.044 2.390 2.417 66 1 H 0.925 0.035 2.522 2.484 67 1 H 0.926 0.071 2.070 2.250 68 1 H 0.926 0.069 2.101 2.267 69 1 H 0.926 0.059 2.214 2.327 70 1 H 0.926 0.038 2.473 2.459 71 1 H 0.926 0.067 2.120 2.277 72 7 N 2.580 -0.459 32.079 8.412 73 1 H 0.860 0.183 1.198 1.714 74 1 H 0.860 0.146 1.429 1.872 75 1 H 0.860 0.152 1.385 1.844 Mol. C6AA /au·bohr⁶ : 89345.627504 Mol. C8AA /au·bohr⁸ : 2628202.719655 Mol. α(0) /au : 476.247824 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 3.487 -- 24 C 1.241 2 C 0.994 8 Mo 0.984 2 6 C 3.969 -- 3 C 0.996 1 N 0.994 21 H 0.942 20 H 0.942 3 6 C 3.951 -- 2 C 0.996 4 N 0.970 22 H 0.956 23 H 0.922 4 7 N 3.517 -- 3 C 0.970 5 C 0.970 11 C 0.965 8 Mo 0.463 5 6 C 3.949 -- 6 C 0.983 4 N 0.970 18 H 0.956 19 H 0.955 6 6 C 3.969 -- 7 N 0.991 5 C 0.983 16 H 0.952 17 H 0.935 7 7 N 3.418 -- 35 C 1.242 6 C 0.991 8 Mo 0.867 8 42 Mo 6.944 -- 1 N 0.984 9 N 0.885 7 N 0.867 41 N 0.835 30 N 0.625 52 N 0.616 4 N 0.463 42 C 0.106 9 7 N 3.470 -- 46 C 1.280 10 C 0.994 8 Mo 0.885 10 6 C 3.967 -- 9 N 0.994 11 C 0.974 12 H 0.951 13 H 0.931 11 6 C 3.950 -- 10 C 0.974 4 N 0.965 14 H 0.960 15 H 0.956 12 1 H 0.990 -- 10 C 0.951 13 1 H 0.989 -- 10 C 0.931 14 1 H 0.989 -- 11 C 0.960 15 1 H 0.987 -- 11 C 0.956 16 1 H 0.990 -- 6 C 0.952 17 1 H 0.990 -- 6 C 0.935 18 1 H 0.990 -- 5 C 0.956 19 1 H 0.987 -- 5 C 0.955 20 1 H 0.989 -- 2 C 0.942 21 1 H 0.986 -- 2 C 0.942 22 1 H 0.988 -- 3 C 0.956 23 1 H 0.986 -- 3 C 0.922 24 6 C 3.933 -- 25 C 1.275 1 N 1.241 29 C 1.165 25 6 C 3.974 -- 26 C 1.528 24 C 1.275 57 H 0.961 28 C 0.105 26 6 C 3.940 -- 25 C 1.528 27 C 1.319 58 H 0.968 27 6 C 3.951 -- 28 C 1.540 26 C 1.319 59 H 0.969 28 6 C 3.959 -- 27 C 1.540 29 C 1.262 60 H 0.962 25 C 0.105 29 6 C 3.960 -- 28 C 1.262 30 N 1.257 24 C 1.165 30 7 N 3.406 -- 29 C 1.257 31 C 1.231 8 Mo 0.625 31 6 C 3.791 -- 32 C 1.317 30 N 1.231 61 H 0.924 32 6 C 3.857 -- 33 O 1.660 31 C 1.317 34 Cl 0.791 33 8 O 1.955 -- 32 C 1.660 34 Cl 0.135 34 17 Cl 1.018 -- 32 C 0.791 33 O 0.135 35 6 C 3.966 -- 36 C 1.281 7 N 1.242 40 C 1.170 36 6 C 3.953 -- 37 C 1.508 35 C 1.281 62 H 0.957 37 6 C 3.979 -- 36 C 1.508 38 C 1.355 63 H 0.968 38 6 C 3.947 -- 39 C 1.488 37 C 1.355 64 H 0.969 39 6 C 3.978 -- 38 C 1.488 40 C 1.321 65 H 0.962 40 6 C 3.940 -- 39 C 1.321 41 N 1.179 35 C 1.170 41 7 N 3.482 -- 40 C 1.179 42 C 1.174 8 Mo 0.835 42 6 C 3.884 -- 43 C 1.378 41 N 1.174 66 H 0.945 44 O 0.121 8 Mo 0.106 43 6 C 3.902 -- 44 O 1.600 42 C 1.378 45 Cl 0.780 44 8 O 2.032 -- 43 C 1.600 45 Cl 0.124 42 C 0.121 45 17 Cl 0.968 -- 43 C 0.780 44 O 0.124 46 6 C 3.952 -- 9 N 1.280 47 C 1.268 51 C 1.158 47 6 C 3.980 -- 48 C 1.535 46 C 1.268 67 H 0.954 50 C 0.107 48 6 C 3.957 -- 47 C 1.535 49 C 1.318 68 H 0.967 49 6 C 3.954 -- 50 C 1.541 48 C 1.318 69 H 0.968 50 6 C 3.970 -- 49 C 1.541 51 C 1.269 70 H 0.964 47 C 0.107 51 6 C 3.963 -- 50 C 1.269 52 N 1.245 46 C 1.158 52 7 N 3.492 -- 53 C 1.301 51 C 1.245 8 Mo 0.616 53 6 C 3.887 -- 52 N 1.301 54 C 1.240 71 H 0.933 54 6 C 3.885 -- 55 O 1.716 53 C 1.240 56 Cl 0.816 55 8 O 2.069 -- 54 C 1.716 56 Cl 0.146 56 17 Cl 1.018 -- 54 C 0.816 55 O 0.146 57 1 H 0.995 -- 25 C 0.961 58 1 H 0.995 -- 26 C 0.968 59 1 H 0.996 -- 27 C 0.969 60 1 H 0.998 -- 28 C 0.962 61 1 H 0.992 -- 31 C 0.924 62 1 H 0.995 -- 36 C 0.957 63 1 H 0.995 -- 37 C 0.968 64 1 H 0.996 -- 38 C 0.969 65 1 H 0.997 -- 39 C 0.962 66 1 H 0.996 -- 42 C 0.945 67 1 H 0.994 -- 47 C 0.954 68 1 H 0.994 -- 48 C 0.967 69 1 H 0.995 -- 49 C 0.968 70 1 H 0.998 -- 50 C 0.964 71 1 H 0.994 -- 53 C 0.933 72 7 N 2.960 -- 75 H 0.974 74 H 0.971 73 H 0.938 73 1 H 0.966 -- 72 N 0.938 74 1 H 0.978 -- 72 N 0.971 75 1 H 0.977 -- 72 N 0.974 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 1.746 -8.406 -4.702 full: 1.298 -7.061 -4.034 20.932 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -46.891 52.074 186.717 56.311 -23.493 -139.826 q+dip: -32.682 41.438 155.151 43.822 -19.083 -122.470 full: -32.534 42.479 156.800 45.296 -18.077 -124.266 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 752.9307412 center of mass at/Å : -3.5841143 -4.0144090 4.1676081 moments of inertia/u·Å² : 0.5695394E+04 0.6757706E+04 0.7795637E+04 rotational constants/cm⁻¹ : 0.2959871E-02 0.2494579E-02 0.2162444E-02 * 78 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4497743 2 6 C 3 6 C 1.5160705 3 6 C 4 7 N 1.4636114 4 7 N 5 6 C 1.4715115 5 6 C 6 6 C 1.5256124 6 6 C 7 7 N 1.4438297 1 7 N 8 42 Mo 1.9621989 7 7 N 8 42 Mo 2.0008540 8 42 Mo 9 7 N 1.9594976 9 7 N 10 6 C 1.4454462 4 7 N 11 6 C 1.4788910 10 6 C 11 6 C 1.5373483 10 6 C 12 1 H 1.0921456 10 6 C 13 1 H 1.0972316 11 6 C 14 1 H 1.0928814 11 6 C 15 1 H 1.0931737 6 6 C 16 1 H 1.0913582 6 6 C 17 1 H 1.0990904 5 6 C 18 1 H 1.0934400 5 6 C 19 1 H 1.0932863 2 6 C 20 1 H 1.0986730 2 6 C 21 1 H 1.0956477 3 6 C 22 1 H 1.0968400 3 6 C 23 1 H 1.0983699 1 7 N 24 6 C 1.3549115 24 6 C 25 6 C 1.4104293 25 6 C 26 6 C 1.3716571 26 6 C 27 6 C 1.4016124 27 6 C 28 6 C 1.3679245 24 6 C 29 6 C 1.4214855 28 6 C 29 6 C 1.4112722 8 42 Mo 30 7 N 2.1427606 29 6 C 30 7 N 1.3472588 30 7 N 31 6 C 1.3588092 31 6 C 32 6 C 1.3882351 32 6 C 33 8 O 1.2136124 7 7 N 35 6 C 1.3499680 35 6 C 36 6 C 1.4069432 36 6 C 37 6 C 1.3741924 37 6 C 38 6 C 1.3961909 38 6 C 39 6 C 1.3769192 35 6 C 40 6 C 1.4241185 39 6 C 40 6 C 1.4011419 8 42 Mo 41 7 N 2.0069232 40 6 C 41 7 N 1.3697641 41 7 N 42 6 C 1.3713341 42 6 C 43 6 C 1.3732693 43 6 C 44 8 O 1.2208058 9 7 N 46 6 C 1.3435124 46 6 C 47 6 C 1.4112250 47 6 C 48 6 C 1.3696297 48 6 C 49 6 C 1.4014445 49 6 C 50 6 C 1.3681878 46 6 C 51 6 C 1.4304804 50 6 C 51 6 C 1.4111281 8 42 Mo 52 7 N 2.1637397 (max) 51 6 C 52 7 N 1.3511757 52 7 N 53 6 C 1.3448847 53 6 C 54 6 C 1.4054082 54 6 C 55 8 O 1.2051437 25 6 C 57 1 H 1.0770225 26 6 C 58 1 H 1.0790737 27 6 C 59 1 H 1.0791985 28 6 C 60 1 H 1.0813596 31 6 C 61 1 H 1.0834368 36 6 C 62 1 H 1.0782924 37 6 C 63 1 H 1.0788864 38 6 C 64 1 H 1.0787805 39 6 C 65 1 H 1.0796247 42 6 C 66 1 H 1.0838295 47 6 C 67 1 H 1.0776314 48 6 C 68 1 H 1.0789400 49 6 C 69 1 H 1.0786739 50 6 C 70 1 H 1.0781101 53 6 C 71 1 H 1.0790587 72 7 N 73 1 H 1.0185300 72 7 N 74 1 H 1.0140883 (min) 72 7 N 75 1 H 1.0143403 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0864465 1.0990904 1.0770225 6 C 6 C 24 1.4125803 1.5373483 1.3679245 1 H 7 N 3 1.0156529 1.0185300 1.0140883 6 C 7 N 15 1.3963122 1.4788910 1.3435124 6 C 8 O 3 1.2131873 1.2208058 1.2051437 7 N 42 Mo 6 2.0393290 2.1637397 1.9594976 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 6.51 21.97 29.46 32.34 39.28 49.59 eigval : 51.13 56.93 59.82 65.30 67.88 73.65 eigval : 80.72 84.00 98.14 102.35 105.80 109.20 eigval : 131.51 139.57 143.54 144.81 151.79 159.78 eigval : 162.03 167.42 183.81 191.00 198.99 215.69 eigval : 221.30 223.81 230.98 239.09 244.90 254.93 eigval : 260.02 273.55 284.33 297.01 297.84 318.89 eigval : 321.83 324.51 353.06 366.07 377.96 379.54 eigval : 382.70 390.60 393.93 404.68 411.87 412.48 eigval : 423.80 429.71 447.64 455.40 462.88 473.01 eigval : 479.33 481.56 498.32 505.31 507.83 510.26 eigval : 514.37 524.16 527.34 530.12 546.75 550.85 eigval : 554.71 559.11 576.18 582.21 589.96 597.40 eigval : 612.82 615.89 623.19 658.00 684.84 687.61 eigval : 694.83 699.49 724.31 737.22 747.08 758.97 eigval : 764.41 768.93 778.27 795.08 811.24 833.41 eigval : 839.54 848.65 849.77 850.64 858.51 863.01 eigval : 872.05 897.50 899.14 901.44 903.95 912.72 eigval : 916.07 918.57 925.06 955.30 984.80 998.40 eigval : 1035.58 1050.47 1052.07 1058.14 1070.24 1075.01 eigval : 1077.99 1083.86 1084.42 1086.03 1091.77 1109.71 eigval : 1115.32 1123.88 1139.43 1146.06 1149.51 1156.72 eigval : 1166.51 1171.96 1173.67 1176.47 1182.86 1192.55 eigval : 1195.54 1203.58 1214.32 1216.48 1233.18 1238.52 eigval : 1241.68 1243.80 1246.08 1254.81 1265.57 1288.69 eigval : 1289.30 1298.64 1311.21 1312.48 1317.41 1319.32 eigval : 1323.13 1330.83 1341.94 1345.80 1351.61 1356.09 eigval : 1365.56 1369.00 1371.12 1376.38 1412.32 1414.60 eigval : 1420.64 1436.28 1440.64 1445.43 1448.38 1449.06 eigval : 1455.96 1464.23 1468.04 1471.58 1528.29 1528.60 eigval : 1537.97 1565.72 1572.97 1574.57 1578.12 1580.21 eigval : 1667.23 1683.06 1713.68 2884.14 2889.68 2896.53 eigval : 2909.94 2921.51 2937.61 2952.70 2963.39 2971.95 eigval : 2974.40 2981.65 2986.71 3022.56 3033.49 3067.43 eigval : 3083.06 3087.74 3090.96 3093.33 3093.73 3099.92 eigval : 3099.96 3100.22 3107.80 3108.74 3112.66 3119.28 eigval : 3369.94 3431.44 3453.99 reduced masses (amu) 1: 20.40 2: 19.26 3: 24.50 4: 24.02 5: 24.88 6: 18.26 7: 21.58 8: 21.69 9: 25.44 10: 21.90 11: 22.99 12: 27.02 13: 22.06 14: 18.31 15: 17.58 16: 15.30 17: 15.92 18: 17.47 19: 21.70 20: 15.70 21: 13.43 22: 14.04 23: 16.01 24: 16.07 25: 15.36 26: 6.06 27: 11.37 28: 16.75 29: 12.94 30: 15.15 31: 15.84 32: 19.51 33: 16.14 34: 14.50 35: 12.63 36: 19.65 37: 17.48 38: 13.06 39: 12.02 40: 8.30 41: 38.72 42: 32.08 43: 26.46 44: 22.64 45: 15.51 46: 15.01 47: 21.31 48: 16.30 49: 15.47 50: 34.04 51: 31.60 52: 8.53 53: 12.55 54: 14.21 55: 12.83 56: 13.17 57: 13.64 58: 16.09 59: 20.53 60: 21.36 61: 15.86 62: 13.31 63: 11.67 64: 10.44 65: 11.01 66: 11.33 67: 12.83 68: 11.71 69: 10.65 70: 10.84 71: 11.87 72: 12.09 73: 11.34 74: 12.67 75: 12.45 76: 12.42 77: 12.32 78: 11.61 79: 11.88 80: 12.55 81: 12.09 82: 11.67 83: 10.71 84: 11.34 85: 12.07 86: 11.40 87: 10.81 88: 5.96 89: 11.09 90: 10.86 91: 11.49 92: 8.51 93: 8.01 94: 11.19 95: 4.57 96: 4.08 97: 4.58 98: 8.02 99: 5.45 100: 7.18 101: 8.63 102: 10.36 103: 11.38 104: 5.36 105: 4.27 106: 7.24 107: 6.27 108: 9.19 109: 11.44 110: 3.88 111: 6.53 112: 4.82 113: 5.08 114: 3.88 115: 7.06 116: 3.42 117: 3.32 118: 8.38 119: 8.22 120: 8.52 121: 7.80 122: 8.09 123: 6.77 124: 11.08 125: 10.18 126: 9.95 127: 10.94 128: 6.78 129: 6.90 130: 7.32 131: 9.56 132: 10.33 133: 9.00 134: 7.60 135: 6.89 136: 6.62 137: 5.89 138: 5.68 139: 3.40 140: 3.03 141: 2.83 142: 2.85 143: 3.36 144: 4.15 145: 4.18 146: 4.61 147: 5.08 148: 5.22 149: 5.01 150: 5.27 151: 4.57 152: 4.29 153: 5.28 154: 4.51 155: 10.06 156: 5.10 157: 8.30 158: 4.89 159: 5.94 160: 6.97 161: 6.90 162: 7.34 163: 6.86 164: 9.83 165: 10.91 166: 4.08 167: 10.35 168: 8.95 169: 11.33 170: 6.28 171: 8.37 172: 11.43 173: 8.66 174: 8.91 175: 9.05 176: 9.55 177: 2.54 178: 3.98 179: 9.05 180: 8.67 181: 4.49 182: 2.47 183: 2.06 184: 2.02 185: 11.49 186: 11.49 187: 11.45 188: 11.28 189: 1.96 190: 11.16 191: 11.31 192: 1.83 193: 13.14 194: 13.16 195: 13.15 196: 1.79 197: 1.75 198: 1.76 199: 1.79 200: 1.77 201: 1.66 202: 1.78 203: 1.78 204: 1.69 205: 1.72 206: 1.68 207: 1.71 208: 1.78 209: 1.77 210: 1.80 211: 1.79 212: 1.78 213: 1.79 214: 1.78 215: 1.77 216: 1.86 217: 1.86 218: 1.82 219: 1.91 220: 1.85 221: 1.90 222: 1.86 223: 1.51 224: 1.77 225: 2.03 IR intensities (km·mol⁻¹) 1: 1.60 2: 0.35 3: 2.32 4: 2.00 5: 10.42 6: 1.90 7: 23.58 8: 1.96 9: 22.00 10: 5.88 11: 0.63 12: 3.29 13: 0.12 14: 2.98 15: 0.94 16: 3.08 17: 12.09 18: 9.89 19: 1.03 20: 8.72 21: 51.83 22: 2.56 23: 8.18 24: 10.65 25: 26.19 26: 50.01 27:111.61 28: 90.88 29: 16.03 30: 12.95 31: 22.97 32: 10.77 33: 5.55 34: 4.22 35: 6.29 36: 26.68 37: 29.44 38: 40.90 39: 50.44 40:197.77 41: 34.17 42: 14.56 43: 64.57 44: 3.14 45: 19.44 46: 15.49 47: 7.81 48: 10.38 49: 5.13 50: 47.50 51: 1.66 52: 29.02 53: 37.98 54: 36.06 55: 31.28 56: 5.84 57: 53.94 58: 34.62 59: 16.92 60:127.57 61: 11.84 62:124.20 63: 11.87 64: 30.36 65: 3.61 66: 21.00 67:343.83 68: 7.38 69: 10.83 70: 24.78 71: 56.30 72: 24.19 73: 52.91 74:147.37 75: 35.32 76: 25.51 77: 16.03 78: 27.72 79: 24.48 80: 9.77 81: 67.85 82: 48.65 83: 6.98 84: 30.07 85: 96.17 86: 96.87 87: 3.73 88:224.70 89: 7.22 90: 52.61 91: 20.12 92:570.82 93: 74.92 94: 3.68 95: 69.59 96: 21.45 97: 44.38 98:129.46 99: 65.79 100:138.81 101: 0.94 102:109.72 103: 43.68 104: 38.36 105: 4.95 106: 79.98 107: 1.10 108: 65.60 109: 92.13 110: 3.45 111: 20.52 112: 10.12 113: 5.85 114: 1.02 115: 28.74 116: 5.16 117: 5.29 118: 32.29 119: 1.44 120: 10.03 121: 49.53 122: 52.03 123: 20.34 124:388.01 125: 83.97 126: 39.21 127:128.35 128: 13.50 129: 15.98 130:186.86 131: 17.50 132:121.09 133: 6.81 134: 29.22 135: 43.21 136:113.48 137:123.16 138: 59.62 139: 17.19 140: 59.19 141: 42.64 142:131.66 143: 78.57 144: 47.20 145: 92.92 146:101.17 147: 19.26 148: 97.77 149: 30.84 150: 34.63 151: 35.14 152: 76.75 153: 76.50 154: 8.14 155:169.09 156: 45.49 157: 21.02 158:209.02 159: 24.35 160: 15.81 161:109.41 162:187.21 163: 41.48 164: 73.23 165:156.17 166: 28.45 167:666.82 168:855.86 169:165.42 170: 16.98 171:143.67 172:148.05 173: 29.02 174: 38.66 175: 17.64 176: 16.53 177: 16.83 178: 31.65 179: 31.46 180: 12.41 181: 10.43 182: 49.61 183: 48.16 184: 36.17 185: 54.61 186: 17.89 187: 20.45 188: 6.52 189: 15.01 190: 3.64 191: 3.74 192: 54.05 193:****** 194:****** 195:664.67 196: 75.22 197: 2.93 198: 35.22 199:195.66 200: 22.34 201: 9.11 202: 56.10 203: 11.14 204: 13.95 205: 46.70 206: 63.99 207: 49.59 208: 53.91 209: 26.36 210: 40.40 211: 17.51 212: 6.53 213: 43.54 214: 53.85 215: 7.65 216: 39.16 217: 61.51 218:183.96 219: 81.85 220: 31.64 221:114.84 222: 80.22 223: 68.21 224: 11.42 225: 7.25 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 6.51 -2.64311 ( 0.03%) -1.66055 ( 99.97%) -1.66083 2 21.97 -1.92238 ( 3.59%) -1.30013 ( 96.41%) -1.32249 3 29.46 -1.74875 ( 10.76%) -1.21322 ( 89.24%) -1.27083 4 32.34 -1.69366 ( 14.89%) -1.18563 ( 85.11%) -1.26128 5 39.28 -1.57874 ( 27.58%) -1.12803 ( 72.42%) -1.25234 6 49.59 -1.44112 ( 49.18%) -1.05896 ( 50.82%) -1.24692 7 51.13 -1.42318 ( 52.22%) -1.04994 ( 47.78%) -1.24486 8 56.93 -1.35984 ( 62.69%) -1.01810 ( 37.31%) -1.23235 9 59.82 -1.33063 ( 67.21%) -1.00340 ( 32.79%) -1.22332 10 65.30 -1.27917 ( 74.42%) -0.97747 ( 25.58%) -1.20198 11 67.88 -1.25637 ( 77.26%) -0.96597 ( 22.74%) -1.19033 12 73.65 -1.20850 ( 82.48%) -0.94180 ( 17.52%) -1.16178 13 80.72 -1.15481 ( 87.17%) -0.91465 ( 12.83%) -1.12399 14 84.00 -1.13153 ( 88.85%) -0.90285 ( 11.15%) -1.10602 15 98.14 -1.04084 ( 93.69%) -0.85677 ( 6.31%) -1.02922 16 102.35 -1.01640 ( 94.61%) -0.84432 ( 5.39%) -1.00713 17 105.80 -0.99719 ( 95.25%) -0.83451 ( 4.75%) -0.98946 18 109.20 -0.97887 ( 95.79%) -0.82514 ( 4.21%) -0.97240 19 131.51 -0.87175 ( 97.95%) -0.77006 ( 2.05%) -0.86967 20 139.57 -0.83771 ( 98.38%) -0.75243 ( 1.62%) -0.83633 21 143.54 -0.82174 ( 98.55%) -0.74413 ( 1.45%) -0.82062 22 144.81 -0.81672 ( 98.60%) -0.74152 ( 1.40%) -0.81567 23 151.79 -0.78999 ( 98.84%) -0.72757 ( 1.16%) -0.78926 24 159.78 -0.76101 ( 99.05%) -0.71239 ( 0.95%) -0.76055 25 162.03 -0.75312 ( 99.10%) -0.70824 ( 0.90%) -0.75272 26 167.42 -0.73472 ( 99.21%) -0.69854 ( 0.79%) -0.73443 27 183.81 -0.68257 ( 99.46%) -0.67087 ( 0.54%) -0.68250 28 191.00 -0.66131 ( 99.53%) -0.65950 ( 0.47%) -0.66130 29 198.99 -0.63876 ( 99.60%) -0.64737 ( 0.40%) -0.63879 30 215.69 -0.59481 ( 99.71%) -0.62350 ( 0.29%) -0.59489 31 221.30 -0.58092 ( 99.74%) -0.61588 ( 0.26%) -0.58101 32 223.81 -0.57484 ( 99.75%) -0.61254 ( 0.25%) -0.57494 33 230.98 -0.55793 ( 99.78%) -0.60320 ( 0.22%) -0.55803 34 239.09 -0.53954 ( 99.81%) -0.59298 ( 0.19%) -0.53965 35 244.90 -0.52683 ( 99.83%) -0.58587 ( 0.17%) -0.52693 36 254.93 -0.50574 ( 99.85%) -0.57398 ( 0.15%) -0.50584 37 260.02 -0.49542 ( 99.86%) -0.56812 ( 0.14%) -0.49552 38 273.55 -0.46919 ( 99.89%) -0.55310 ( 0.11%) -0.46929 39 284.33 -0.44946 ( 99.90%) -0.54165 ( 0.10%) -0.44955 40 297.01 -0.42746 ( 99.92%) -0.52872 ( 0.08%) -0.42754 41 297.84 -0.42605 ( 99.92%) -0.52789 ( 0.08%) -0.42613 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.104E+20 25578.324 154.981 160.355 ROT 0.418E+08 888.752 2.981 37.856 INT 0.435E+27 26467.076 157.962 198.211 TR 0.200E+29 1481.254 4.968 45.715 TOT 27948.3302 162.9300 243.9257 1020.5850 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.445385E-01 0.595867E+00 0.115897E+00 0.479970E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -130.635878848152 Eh :: ::.................................................:: :: total energy -131.115848538117 Eh :: :: zero point energy 0.551328150996 Eh :: :: G(RRHO) w/o ZPVE -0.071358461030 Eh :: :: G(RRHO) contrib. 0.479969689965 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -131.115848538117 Eh | | TOTAL ENTHALPY -130.519981887934 Eh | | TOTAL FREE ENERGY -130.635878848152 Eh | | GRADIENT NORM 0.000389011247 Eh/α | | HOMO-LUMO GAP 0.284510562899 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:33.647 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 28.768 sec * cpu-time: 0 d, 0 h, 5 min, 36.470 sec * ratio c/w: 11.696 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.268 sec * cpu-time: 0 d, 0 h, 0 min, 3.201 sec * ratio c/w: 11.951 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.749 sec * cpu-time: 0 d, 0 h, 2 min, 44.895 sec * ratio c/w: 11.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 14.502 sec * cpu-time: 0 d, 0 h, 2 min, 46.074 sec * ratio c/w: 11.452 speedup