----------------------------------------------------------- | ===================== | | 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 12:29:00.401 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node318 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 249 : : # atomic orbitals 248 : : # shells 142 : : # electrons 271 : : 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 -152.2593448 -0.152259E+03 0.731E+00 1.02 0.0 T 2 -147.9327117 0.432663E+01 0.951E+00 0.11 1.0 T 3 -153.8563291 -0.592362E+01 0.345E+00 0.42 1.0 T 4 -154.0382162 -0.181887E+00 0.247E+00 0.22 1.0 T 5 -154.0291866 0.902953E-02 0.240E+00 0.19 1.0 T 6 -154.0137599 0.154268E-01 0.140E+00 0.22 1.0 T 7 -153.9970368 0.167231E-01 0.269E+00 0.13 1.0 T 8 -153.9439979 0.530389E-01 0.242E+00 0.51 1.0 T 9 -154.0875625 -0.143565E+00 0.872E-01 0.07 1.0 T 10 -154.0215594 0.660031E-01 0.162E+00 0.16 1.0 T 11 -154.0661410 -0.445816E-01 0.121E+00 0.17 1.0 T 12 -154.1077363 -0.415954E-01 0.371E-01 0.08 1.0 T 13 -154.1120721 -0.433577E-02 0.167E-01 0.07 1.0 T 14 -154.1094397 0.263237E-02 0.373E-01 0.05 1.0 T 15 -154.1128596 -0.341984E-02 0.320E-02 0.06 1.0 T 16 -154.1129108 -0.512360E-04 0.298E-02 0.06 1.0 T 17 -154.1129319 -0.211010E-04 0.105E-02 0.05 1.0 T 18 -154.1129245 0.740010E-05 0.248E-02 0.06 1.0 T 19 -154.1129343 -0.978887E-05 0.122E-02 0.06 1.0 T 20 -154.1129426 -0.831745E-05 0.286E-03 0.06 3.7 T 21 -154.1129428 -0.225906E-06 0.193E-03 0.06 5.5 T 22 -154.1129429 -0.936273E-07 0.374E-04 0.06 28.2 T 23 -154.1129429 -0.360819E-08 0.355E-04 0.06 29.7 T *** convergence criteria satisfied after 23 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8337786 -22.6883 ... ... ... ... 130 2.0000 -0.3994758 -10.8703 131 2.0000 -0.3979590 -10.8290 132 2.0000 -0.3788758 -10.3097 133 2.0000 -0.3567459 -9.7075 134 2.0000 -0.3492807 -9.5044 135 2.0000 -0.3237806 -8.8105 136 0.7178 -0.2990425 -8.1374 (HOMO) 137 0.2231 -0.2969698 -8.0810 (LUMO) 138 0.0591 -0.2955256 -8.0417 139 0.0000 -0.2877278 -7.8295 140 0.0000 -0.2852271 -7.7614 141 0.0000 -0.2842752 -7.7355 ... ... ... ... 248 1.4478705 39.3986 ------------------------------------------------------------- HL-Gap 0.0020727 Eh 0.0564 eV Fermi-level -0.3048141 Eh -8.2944 eV SCC (total) 0 d, 0 h, 0 min, 0.302 sec SCC setup ... 0 min, 0.003 sec ( 1.038%) Dispersion ... 0 min, 0.003 sec ( 0.873%) classical contributions ... 0 min, 0.000 sec ( 0.101%) integral evaluation ... 0 min, 0.011 sec ( 3.493%) iterations ... 0 min, 0.245 sec ( 81.264%) molecular gradient ... 0 min, 0.039 sec ( 12.798%) printout ... 0 min, 0.001 sec ( 0.416%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -152.384307651665 Eh :: :: total w/o Gsasa/hb -152.345834773075 Eh :: :: gradient norm 0.084007877567 Eh/a0 :: :: HOMO-LUMO gap 0.056400067506 eV :: ::.................................................:: :: SCC energy -154.112942944860 Eh :: :: -> isotropic ES 0.294065905765 Eh :: :: -> anisotropic ES 0.004066027567 Eh :: :: -> anisotropic XC 0.046916893534 Eh :: :: -> dispersion -0.127400959882 Eh :: :: -> Gsolv -0.072836224037 Eh :: :: -> Gelec -0.034363345447 Eh :: :: -> Gsasa -0.042996758462 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.724906677957 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000424 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 270 : : ANC micro-cycles 20 : : degrees of freedom 264 : :.................................................: : 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 1.0037051889888831E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010090 0.010200 0.010270 0.010317 0.010490 0.010755 0.010891 0.010976 0.011157 0.011253 0.011336 Highest eigenvalues 2.041617 2.060205 2.079189 2.100119 2.108095 2.113426 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -154.1129429 -0.154113E+03 0.375E-04 0.06 0.0 T 2 -154.1129425 0.428783E-06 0.445E-03 0.06 2.4 T 3 -154.1129429 -0.427223E-06 0.229E-04 0.06 46.0 T 4 -154.1129429 -0.386783E-08 0.107E-04 0.06 98.9 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.038 sec * total energy : -152.3843077 Eh change -0.2581061E-08 Eh gradient norm : 0.0840154 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4049461 α lambda -0.1705754E-01 maximum displ.: 0.1057310 α in ANC's #28, #66, #58, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -154.1645378 -0.154165E+03 0.866E-01 0.05 0.0 T 2 -153.8861746 0.278363E+00 0.389E+00 0.67 1.0 T 3 -154.1414258 -0.255251E+00 0.132E+00 0.10 1.0 T 4 -154.1783201 -0.368943E-01 0.443E-01 0.02 1.0 T 5 -154.1823935 -0.407341E-02 0.242E-01 0.10 1.0 T 6 -154.1727194 0.967416E-02 0.647E-01 0.02 1.0 T 7 -154.1852581 -0.125387E-01 0.267E-01 0.03 1.0 T 8 -154.1879313 -0.267317E-02 0.389E-02 0.05 1.0 T 9 -154.1876311 0.300213E-03 0.115E-01 0.05 1.0 T 10 -154.1879622 -0.331185E-03 0.173E-02 0.05 1.0 T 11 -154.1879528 0.948170E-05 0.294E-02 0.05 1.0 T 12 -154.1879664 -0.136518E-04 0.171E-02 0.05 1.0 T 13 -154.1879737 -0.725885E-05 0.421E-03 0.05 2.5 T 14 -154.1879705 0.315834E-05 0.125E-02 0.05 1.0 T 15 -154.1879736 -0.313068E-05 0.422E-03 0.05 2.5 T 16 -154.1879741 -0.466008E-06 0.720E-04 0.05 14.6 T 17 -154.1879741 -0.624922E-08 0.267E-04 0.05 39.5 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.038 sec * total energy : -152.3963858 Eh change -0.1207816E-01 Eh gradient norm : 0.0401816 Eh/α predicted -0.9929647E-02 ( -17.79%) displ. norm : 0.5481670 α lambda -0.1050748E-01 maximum displ.: 0.1460498 α in ANC's #28, #32, #17, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -154.2207979 -0.154221E+03 0.800E-01 0.06 0.0 T 2 -153.9468190 0.273979E+00 0.384E+00 0.54 1.0 T 3 -154.2122965 -0.265477E+00 0.624E-01 0.04 1.0 T 4 -154.2307381 -0.184416E-01 0.728E-01 0.09 1.0 T 5 -154.2424833 -0.117452E-01 0.167E-01 0.03 1.0 T 6 -154.2400589 0.242446E-02 0.370E-01 0.03 1.0 T 7 -154.2422410 -0.218214E-02 0.182E-01 0.04 1.0 T 8 -154.2413864 0.854588E-03 0.197E-01 0.03 1.0 T 9 -154.2426556 -0.126922E-02 0.619E-02 0.06 1.0 T 10 -154.2430727 -0.417026E-03 0.451E-02 0.04 1.0 T 11 -154.2431049 -0.322724E-04 0.190E-02 0.04 1.0 T 12 -154.2431148 -0.984361E-05 0.110E-02 0.04 1.0 T 13 -154.2431170 -0.220811E-05 0.472E-03 0.04 2.2 T 14 -154.2431173 -0.282960E-06 0.404E-03 0.04 2.6 T 15 -154.2431175 -0.235485E-06 0.267E-03 0.04 4.0 T 16 -154.2431177 -0.159579E-06 0.852E-04 0.04 12.4 T 17 -154.2431177 -0.244926E-07 0.185E-04 0.04 56.9 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.038 sec * total energy : -152.4029325 Eh change -0.6546699E-02 Eh gradient norm : 0.0249498 Eh/α predicted -0.6832430E-02 ( 4.36%) displ. norm : 0.5372471 α lambda -0.5373134E-02 maximum displ.: 0.1901017 α in ANC's #28, #17, #32, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -154.2412278 -0.154241E+03 0.514E-01 0.03 0.0 T 2 -154.0063765 0.234851E+00 0.338E+00 0.40 1.0 T 3 -154.2414649 -0.235088E+00 0.578E-01 0.06 1.0 T 4 -154.2495784 -0.811348E-02 0.146E-01 0.01 1.0 T 5 -154.2412642 0.831420E-02 0.301E-01 0.12 1.0 T 6 -154.2507298 -0.946556E-02 0.178E-01 0.03 1.0 T 7 -154.2515800 -0.850192E-03 0.630E-02 0.04 1.0 T 8 -154.2517561 -0.176139E-03 0.493E-02 0.04 1.0 T 9 -154.2517506 0.553856E-05 0.389E-02 0.03 1.0 T 10 -154.2517748 -0.242523E-04 0.244E-02 0.03 1.0 T 11 -154.2517791 -0.423897E-05 0.119E-02 0.03 1.0 T 12 -154.2517829 -0.385130E-05 0.443E-03 0.03 2.4 T 13 -154.2517825 0.406673E-06 0.259E-03 0.03 4.1 T 14 -154.2517831 -0.591011E-06 0.163E-03 0.03 6.5 T 15 -154.2517830 0.751502E-07 0.215E-03 0.03 4.9 T 16 -154.2517831 -0.572888E-07 0.117E-03 0.03 9.0 T 17 -154.2517831 -0.304737E-07 0.256E-04 0.03 41.1 T 18 -154.2517831 -0.143632E-08 0.944E-05 0.03 111.7 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.038 sec * total energy : -152.4068007 Eh change -0.3868167E-02 Eh gradient norm : 0.0244254 Eh/α predicted -0.3462008E-02 ( -10.50%) displ. norm : 0.6064476 α lambda -0.4324506E-02 maximum displ.: 0.1931513 α in ANC's #28, #12, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -154.2414834 -0.154241E+03 0.368E-01 0.03 0.0 T 2 -154.0959925 0.145491E+00 0.261E+00 0.14 1.0 T 3 -154.2423311 -0.146339E+00 0.485E-01 0.03 1.0 T 4 -154.2465694 -0.423830E-02 0.113E-01 0.02 1.0 T 5 -154.2409916 0.557780E-02 0.226E-01 0.09 1.0 T 6 -154.2461691 -0.517750E-02 0.135E-01 0.01 1.0 T 7 -154.2469450 -0.775921E-03 0.743E-02 0.03 1.0 T 8 -154.2471450 -0.200017E-03 0.265E-02 0.03 1.0 T 9 -154.2471980 -0.529703E-04 0.170E-02 0.03 1.0 T 10 -154.2472036 -0.555345E-05 0.971E-03 0.03 1.1 T 11 -154.2472041 -0.584064E-06 0.454E-03 0.03 2.3 T 12 -154.2472041 0.578180E-07 0.334E-03 0.03 3.2 T 13 -154.2472045 -0.397739E-06 0.167E-03 0.03 6.3 T 14 -154.2472045 0.222363E-08 0.119E-03 0.03 8.9 T 15 -154.2472045 -0.202749E-07 0.392E-04 0.03 26.9 T 16 -154.2472045 -0.625110E-08 0.232E-04 0.03 45.4 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.039 sec * total energy : -152.4100529 Eh change -0.3252231E-02 Eh gradient norm : 0.0177688 Eh/α predicted -0.2957486E-02 ( -9.06%) displ. norm : 0.5905082 α lambda -0.2946760E-02 maximum displ.: 0.2185688 α in ANC's #12, #17, #28, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -154.2423530 -0.154242E+03 0.200E-01 0.02 0.0 T 2 -154.2296924 0.126605E-01 0.821E-01 0.04 1.0 T 3 -154.2422847 -0.125922E-01 0.166E-01 0.01 1.0 T 4 -154.2364191 0.586557E-02 0.236E-01 0.09 1.0 T 5 -154.2430013 -0.658224E-02 0.893E-02 0.01 1.0 T 6 -154.2435362 -0.534855E-03 0.728E-02 0.03 1.0 T 7 -154.2437527 -0.216506E-03 0.152E-02 0.03 1.0 T 8 -154.2437618 -0.910005E-05 0.778E-03 0.02 1.4 T 9 -154.2437621 -0.270192E-06 0.318E-03 0.02 3.3 T 10 -154.2437624 -0.368695E-06 0.169E-03 0.03 6.2 T 11 -154.2437625 -0.527132E-07 0.113E-03 0.02 9.3 T 12 -154.2437625 -0.150910E-07 0.468E-04 0.02 22.5 T 13 -154.2437625 -0.967282E-08 0.192E-04 0.02 54.8 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.038 sec * total energy : -152.4121313 Eh change -0.2078354E-02 Eh gradient norm : 0.0122716 Eh/α predicted -0.1987207E-02 ( -4.39%) displ. norm : 0.5096201 α lambda -0.1706214E-02 maximum displ.: 0.2082866 α in ANC's #12, #9, #7, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -154.2464417 -0.154246E+03 0.971E-02 0.04 0.0 T 2 -154.2247982 0.216435E-01 0.446E-01 0.07 1.0 T 3 -154.2424894 -0.176912E-01 0.198E-01 0.07 1.0 T 4 -154.2468246 -0.433514E-02 0.461E-02 0.02 1.0 T 5 -154.2467764 0.481972E-04 0.346E-02 0.02 1.0 T 6 -154.2468149 -0.385346E-04 0.301E-02 0.02 1.0 T 7 -154.2468297 -0.147935E-04 0.746E-03 0.03 1.4 T 8 -154.2468323 -0.257029E-05 0.201E-03 0.03 5.2 T 9 -154.2468323 -0.474224E-07 0.197E-03 0.03 5.4 T 10 -154.2468324 -0.935889E-07 0.682E-04 0.03 15.5 T 11 -154.2468324 -0.144747E-07 0.677E-04 0.03 15.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.039 sec * total energy : -152.4134282 Eh change -0.1296962E-02 Eh gradient norm : 0.0119046 Eh/α predicted -0.1074673E-02 ( -17.14%) displ. norm : 0.5552912 α lambda -0.1476509E-02 maximum displ.: 0.2297533 α in ANC's #12, #9, #7, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -154.2539912 -0.154254E+03 0.817E-02 0.03 0.0 T 2 -154.2505855 0.340572E-02 0.188E-01 0.01 1.0 T 3 -154.2478045 0.278103E-02 0.215E-01 0.09 1.0 T 4 -154.2540341 -0.622962E-02 0.432E-02 0.02 1.0 T 5 -154.2540197 0.143867E-04 0.273E-02 0.02 1.0 T 6 -154.2540335 -0.137624E-04 0.391E-02 0.02 1.0 T 7 -154.2540667 -0.331868E-04 0.325E-03 0.03 3.2 T 8 -154.2540668 -0.979181E-07 0.260E-03 0.03 4.1 T 9 -154.2540668 -0.642076E-07 0.117E-03 0.03 9.0 T 10 -154.2540668 -0.266008E-07 0.650E-04 0.03 16.2 T 11 -154.2540669 -0.194717E-09 0.618E-04 0.03 17.1 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.038 sec * total energy : -152.4145623 Eh change -0.1134091E-02 Eh gradient norm : 0.0099844 Eh/α predicted -0.9658957E-03 ( -14.83%) displ. norm : 0.5639741 α lambda -0.1114530E-02 maximum displ.: 0.2208909 α in ANC's #12, #7, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -154.2595811 -0.154260E+03 0.108E-01 0.03 0.0 T 2 -154.2593681 0.212973E-03 0.178E-01 0.03 1.0 T 3 -154.2585334 0.834731E-03 0.979E-02 0.01 1.0 T 4 -154.2576401 0.893284E-03 0.127E-01 0.06 1.0 T 5 -154.2594462 -0.180606E-02 0.779E-02 0.02 1.0 T 6 -154.2596214 -0.175237E-03 0.270E-02 0.03 1.0 T 7 -154.2596306 -0.921223E-05 0.649E-03 0.03 1.6 T 8 -154.2596351 -0.448177E-05 0.245E-03 0.03 4.3 T 9 -154.2596354 -0.266522E-06 0.129E-03 0.03 8.2 T 10 -154.2596354 -0.322732E-07 0.721E-04 0.03 14.6 T 11 -154.2596354 -0.218648E-07 0.272E-04 0.03 38.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.039 sec * total energy : -152.4154005 Eh change -0.8381485E-03 Eh gradient norm : 0.0084294 Eh/α predicted -0.7345144E-03 ( -12.36%) displ. norm : 0.5294574 α lambda -0.8306234E-03 maximum displ.: 0.2016960 α in ANC's #7, #9, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -154.2641160 -0.154264E+03 0.103E-01 0.02 0.0 T 2 -154.2584925 0.562354E-02 0.261E-01 0.08 1.0 T 3 -154.2514540 0.703849E-02 0.312E-01 0.05 1.0 T 4 -154.2638564 -0.124024E-01 0.732E-02 0.04 1.0 T 5 -154.2642183 -0.361912E-03 0.637E-02 0.03 1.0 T 6 -154.2642148 0.346170E-05 0.259E-02 0.02 1.0 T 7 -154.2642536 -0.387897E-04 0.423E-03 0.03 2.5 T 8 -154.2642542 -0.571848E-06 0.205E-03 0.03 5.1 T 9 -154.2642542 0.229779E-07 0.120E-03 0.03 8.8 T 10 -154.2642542 -0.596981E-07 0.791E-04 0.03 13.3 T 11 -154.2642542 -0.120066E-07 0.371E-04 0.03 28.4 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.039 sec * total energy : -152.4159631 Eh change -0.5625839E-03 Eh gradient norm : 0.0082747 Eh/α predicted -0.5317429E-03 ( -5.48%) displ. norm : 0.5232449 α lambda -0.6535578E-03 maximum displ.: 0.2061793 α in ANC's #7, #3, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -154.2616957 -0.154262E+03 0.859E-02 0.02 0.0 T 2 -154.2606850 0.101069E-02 0.155E-01 0.05 1.0 T 3 -154.2551203 0.556469E-02 0.220E-01 0.02 1.0 T 4 -154.2610613 -0.594101E-02 0.816E-02 0.04 1.0 T 5 -154.2616757 -0.614344E-03 0.602E-02 0.03 1.0 T 6 -154.2617283 -0.526728E-04 0.113E-02 0.03 1.0 T 7 -154.2617284 -0.323942E-07 0.526E-03 0.03 2.0 T 8 -154.2617308 -0.245480E-05 0.183E-03 0.03 5.8 T 9 -154.2617310 -0.148732E-06 0.957E-04 0.03 11.0 T 10 -154.2617310 0.163448E-08 0.742E-04 0.03 14.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.038 sec * total energy : -152.4163829 Eh change -0.4198109E-03 Eh gradient norm : 0.0087286 Eh/α predicted -0.4162519E-03 ( -0.85%) displ. norm : 0.3898227 α lambda -0.4287252E-03 maximum displ.: 0.1510829 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -154.2622672 -0.154262E+03 0.651E-02 0.02 0.0 T 2 -154.2604453 0.182191E-02 0.141E-01 0.06 1.0 T 3 -154.2561126 0.433274E-02 0.218E-01 0.02 1.0 T 4 -154.2621126 -0.600002E-02 0.452E-02 0.04 1.0 T 5 -154.2622745 -0.161908E-03 0.397E-02 0.02 1.0 T 6 -154.2623003 -0.258461E-04 0.701E-03 0.03 1.5 T 7 -154.2623008 -0.426227E-06 0.407E-03 0.03 2.6 T 8 -154.2623015 -0.742922E-06 0.103E-03 0.03 10.2 T 9 -154.2623015 -0.191701E-07 0.727E-04 0.03 14.5 T 10 -154.2623015 -0.942597E-08 0.323E-04 0.03 32.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -152.4167166 Eh change -0.3337793E-03 Eh gradient norm : 0.0064576 Eh/α predicted -0.2469427E-03 ( -26.02%) displ. norm : 0.4633610 α lambda -0.4541594E-03 maximum displ.: 0.1994622 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -154.2617048 -0.154262E+03 0.623E-02 0.03 0.0 T 2 -154.2567514 0.495345E-02 0.203E-01 0.02 1.0 T 3 -154.2593887 -0.263733E-02 0.139E-01 0.06 1.0 T 4 -154.2617507 -0.236196E-02 0.429E-02 0.03 1.0 T 5 -154.2617260 0.246169E-04 0.461E-02 0.02 1.0 T 6 -154.2617650 -0.389120E-04 0.730E-03 0.03 1.4 T 7 -154.2617686 -0.360008E-05 0.352E-03 0.03 3.0 T 8 -154.2617687 -0.150745E-06 0.149E-03 0.03 7.1 T 9 -154.2617689 -0.150951E-06 0.678E-04 0.03 15.6 T 10 -154.2617689 -0.171237E-07 0.400E-04 0.03 26.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.039 sec * total energy : -152.4170686 Eh change -0.3519798E-03 Eh gradient norm : 0.0055586 Eh/α predicted -0.2758355E-03 ( -21.63%) displ. norm : 0.4691288 α lambda -0.3797875E-03 maximum displ.: 0.2080806 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -154.2616991 -0.154262E+03 0.672E-02 0.03 0.0 T 2 -154.2506698 0.110293E-01 0.292E-01 0.04 1.0 T 3 -154.2599711 -0.930132E-02 0.127E-01 0.06 1.0 T 4 -154.2617810 -0.180982E-02 0.522E-02 0.03 1.0 T 5 -154.2617799 0.107770E-05 0.374E-02 0.02 1.0 T 6 -154.2618176 -0.377687E-04 0.823E-03 0.03 1.3 T 7 -154.2618201 -0.241318E-05 0.367E-03 0.03 2.9 T 8 -154.2618201 -0.120899E-07 0.162E-03 0.03 6.5 T 9 -154.2618202 -0.878792E-07 0.781E-04 0.03 13.5 T 10 -154.2618202 -0.360323E-07 0.619E-04 0.03 17.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -152.4173664 Eh change -0.2977522E-03 Eh gradient norm : 0.0056001 Eh/α predicted -0.2316910E-03 ( -22.19%) displ. norm : 0.4767512 α lambda -0.3335609E-03 maximum displ.: 0.2180325 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -154.2614547 -0.154261E+03 0.642E-02 0.03 0.0 T 2 -154.2476254 0.138294E-01 0.321E-01 0.05 1.0 T 3 -154.2608683 -0.132429E-01 0.854E-02 0.04 1.0 T 4 -154.2615331 -0.664810E-03 0.647E-02 0.03 1.0 T 5 -154.2614992 0.338588E-04 0.366E-02 0.02 1.0 T 6 -154.2615976 -0.984099E-04 0.674E-03 0.03 1.6 T 7 -154.2615984 -0.792032E-06 0.352E-03 0.03 3.0 T 8 -154.2615984 0.198218E-07 0.124E-03 0.03 8.5 T 9 -154.2615985 -0.510036E-07 0.775E-04 0.03 13.6 T 10 -154.2615985 -0.301904E-07 0.531E-04 0.03 19.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.039 sec * total energy : -152.4176352 Eh change -0.2688045E-03 Eh gradient norm : 0.0059106 Eh/α predicted -0.2046896E-03 ( -23.85%) displ. norm : 0.4945197 α lambda -0.3483100E-03 maximum displ.: 0.2347339 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -154.2633303 -0.154263E+03 0.638E-02 0.03 0.0 T 2 -154.2532520 0.100784E-01 0.274E-01 0.03 1.0 T 3 -154.2626805 -0.942849E-02 0.835E-02 0.05 1.0 T 4 -154.2632960 -0.615566E-03 0.842E-02 0.03 1.0 T 5 -154.2633113 -0.152642E-04 0.368E-02 0.02 1.0 T 6 -154.2634297 -0.118394E-03 0.796E-03 0.03 1.3 T 7 -154.2634319 -0.220530E-05 0.336E-03 0.03 3.1 T 8 -154.2634320 -0.115135E-06 0.110E-03 0.03 9.5 T 9 -154.2634320 0.419049E-07 0.950E-04 0.03 11.1 T 10 -154.2634320 -0.554182E-07 0.579E-04 0.03 18.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.038 sec * total energy : -152.4179052 Eh change -0.2699889E-03 Eh gradient norm : 0.0050965 Eh/α predicted -0.2167465E-03 ( -19.72%) displ. norm : 0.5283948 α lambda -0.3238214E-03 maximum displ.: 0.2505824 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -154.2618214 -0.154262E+03 0.620E-02 0.03 0.0 T 2 -154.2614213 0.400085E-03 0.697E-02 0.02 1.0 T 3 -154.2580684 0.335297E-02 0.168E-01 0.07 1.0 T 4 -154.2608971 -0.282873E-02 0.112E-01 0.01 1.0 T 5 -154.2617753 -0.878204E-03 0.315E-02 0.02 1.0 T 6 -154.2618424 -0.671192E-04 0.948E-03 0.03 1.1 T 7 -154.2618421 0.326566E-06 0.343E-03 0.03 3.1 T 8 -154.2618430 -0.958152E-06 0.118E-03 0.03 9.0 T 9 -154.2618430 0.315424E-08 0.998E-04 0.03 10.6 T 10 -154.2618431 -0.256455E-07 0.323E-04 0.03 32.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.039 sec * total energy : -152.4181203 Eh change -0.2151467E-03 Eh gradient norm : 0.0081723 Eh/α predicted -0.2071179E-03 ( -3.73%) displ. norm : 0.4160886 α lambda -0.3279364E-03 maximum displ.: 0.1992257 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -154.2659331 -0.154266E+03 0.519E-02 0.03 0.0 T 2 -154.2645529 0.138025E-02 0.103E-01 0.05 1.0 T 3 -154.2641167 0.436233E-03 0.121E-01 0.01 1.0 T 4 -154.2659080 -0.179131E-02 0.346E-02 0.02 1.0 T 5 -154.2659388 -0.308567E-04 0.226E-02 0.03 1.0 T 6 -154.2659514 -0.125540E-04 0.546E-03 0.03 1.9 T 7 -154.2659521 -0.741885E-06 0.324E-03 0.03 3.3 T 8 -154.2659527 -0.533647E-06 0.810E-04 0.03 13.0 T 9 -154.2659527 -0.194485E-07 0.481E-04 0.03 21.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4183137 Eh change -0.1934201E-03 Eh gradient norm : 0.0058674 Eh/α predicted -0.1923569E-03 ( -0.55%) displ. norm : 0.3653153 α lambda -0.1955834E-03 maximum displ.: 0.1781175 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -154.2651141 -0.154265E+03 0.434E-02 0.02 0.0 T 2 -154.2634440 0.167012E-02 0.113E-01 0.06 1.0 T 3 -154.2639738 -0.529839E-03 0.985E-02 0.01 1.0 T 4 -154.2651340 -0.116014E-02 0.228E-02 0.03 1.0 T 5 -154.2651220 0.119091E-04 0.155E-02 0.03 1.0 T 6 -154.2651352 -0.131900E-04 0.464E-03 0.03 2.3 T 7 -154.2651354 -0.191369E-06 0.231E-03 0.03 4.6 T 8 -154.2651357 -0.257513E-06 0.711E-04 0.03 14.8 T 9 -154.2651357 0.773866E-09 0.440E-04 0.03 24.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4184753 Eh change -0.1615891E-03 Eh gradient norm : 0.0049921 Eh/α predicted -0.1108432E-03 ( -31.40%) displ. norm : 0.4396280 α lambda -0.3001137E-03 maximum displ.: 0.2111758 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -154.2659792 -0.154266E+03 0.644E-02 0.02 0.0 T 2 -154.2563176 0.966156E-02 0.268E-01 0.11 1.0 T 3 -154.2656964 -0.937872E-02 0.789E-02 0.01 1.0 T 4 -154.2661422 -0.445785E-03 0.293E-02 0.03 1.0 T 5 -154.2661121 0.300793E-04 0.223E-02 0.02 1.0 T 6 -154.2661600 -0.479645E-04 0.432E-03 0.03 2.4 T 7 -154.2661609 -0.882864E-06 0.156E-03 0.03 6.8 T 8 -154.2661609 -0.294457E-07 0.129E-03 0.03 8.2 T 9 -154.2661610 -0.331576E-08 0.830E-04 0.03 12.7 T 10 -154.2661610 -0.170759E-07 0.327E-04 0.03 32.2 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -152.4187007 Eh change -0.2254262E-03 Eh gradient norm : 0.0049210 Eh/α predicted -0.1790613E-03 ( -20.57%) displ. norm : 0.4786145 α lambda -0.2373409E-03 maximum displ.: 0.2389067 α in ANC's #1, #4, #3, ... * RMSD in coord.: 0.7924444 α energy gain -0.3439310E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0018971784188773E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010081 0.010248 0.010334 0.010381 0.010632 0.010813 0.010971 0.011002 0.011233 0.011479 0.011653 Highest eigenvalues 2.102629 2.132026 2.134163 2.159668 2.163902 2.173179 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -154.2644073 -0.154264E+03 0.661E-02 0.02 0.0 T 2 -154.2581991 0.620826E-02 0.218E-01 0.09 1.0 T 3 -154.2620270 -0.382791E-02 0.147E-01 0.01 1.0 T 4 -154.2644903 -0.246334E-02 0.333E-02 0.03 1.0 T 5 -154.2644929 -0.253493E-05 0.307E-02 0.03 1.0 T 6 -154.2645059 -0.129968E-04 0.704E-03 0.03 1.5 T 7 -154.2645080 -0.217500E-05 0.260E-03 0.03 4.0 T 8 -154.2645081 -0.338529E-07 0.103E-03 0.03 10.2 T 9 -154.2645081 -0.120781E-08 0.572E-04 0.03 18.4 T 10 -154.2645080 0.141377E-07 0.758E-04 0.03 13.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.4188814 Eh change -0.1806121E-03 Eh gradient norm : 0.0058652 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0611021 α lambda -0.9173708E-04 maximum displ.: 0.0250067 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -154.2662019 -0.154266E+03 0.152E-02 0.03 0.0 T 2 -154.2658272 0.374725E-03 0.549E-02 0.04 1.0 T 3 -154.2660710 -0.243829E-03 0.342E-02 0.02 1.0 T 4 -154.2662010 -0.129994E-03 0.910E-03 0.03 1.2 T 5 -154.2662063 -0.530362E-05 0.429E-03 0.03 2.5 T 6 -154.2662067 -0.411860E-06 0.170E-03 0.03 6.2 T 7 -154.2662068 -0.321702E-07 0.739E-04 0.03 14.3 T 8 -154.2662068 -0.204639E-07 0.403E-04 0.03 26.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.4189556 Eh change -0.7425872E-04 Eh gradient norm : 0.0025049 Eh/α predicted -0.4753822E-04 ( -35.98%) displ. norm : 0.1629412 α lambda -0.1369168E-03 maximum displ.: 0.0684491 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -154.2680403 -0.154268E+03 0.298E-02 0.03 0.0 T 2 -154.2679550 0.853218E-04 0.451E-02 0.03 1.0 T 3 -154.2672510 0.704028E-03 0.751E-02 0.01 1.0 T 4 -154.2679545 -0.703513E-03 0.301E-02 0.03 1.0 T 5 -154.2680232 -0.687806E-04 0.197E-02 0.03 1.0 T 6 -154.2680445 -0.212227E-04 0.536E-03 0.03 2.0 T 7 -154.2680449 -0.382195E-06 0.149E-03 0.03 7.1 T 8 -154.2680449 -0.128796E-07 0.677E-04 0.03 15.6 T 9 -154.2680449 -0.128583E-07 0.342E-04 0.03 30.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4190476 Eh change -0.9199250E-04 Eh gradient norm : 0.0033118 Eh/α predicted -0.7027654E-04 ( -23.61%) displ. norm : 0.1711870 α lambda -0.8254391E-04 maximum displ.: 0.0757270 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -154.2680784 -0.154268E+03 0.271E-02 0.03 0.0 T 2 -154.2675223 0.556161E-03 0.691E-02 0.04 1.0 T 3 -154.2673816 0.140671E-03 0.736E-02 0.01 1.0 T 4 -154.2680710 -0.689430E-03 0.198E-02 0.03 1.0 T 5 -154.2680652 0.580733E-05 0.195E-02 0.03 1.0 T 6 -154.2680861 -0.208294E-04 0.492E-03 0.03 2.1 T 7 -154.2680864 -0.328857E-06 0.104E-03 0.03 10.1 T 8 -154.2680864 -0.772772E-08 0.642E-04 0.03 16.4 T 9 -154.2680864 -0.705580E-08 0.289E-04 0.03 36.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4191142 Eh change -0.6661953E-04 Eh gradient norm : 0.0048200 Eh/α predicted -0.4248228E-04 ( -36.23%) displ. norm : 0.2932159 α lambda -0.1301734E-03 maximum displ.: 0.1325987 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -154.2670290 -0.154267E+03 0.453E-02 0.02 0.0 T 2 -154.2633719 0.365707E-02 0.166E-01 0.07 1.0 T 3 -154.2665041 -0.313213E-02 0.731E-02 0.01 1.0 T 4 -154.2670563 -0.552201E-03 0.334E-02 0.03 1.0 T 5 -154.2670218 0.344651E-04 0.308E-02 0.03 1.0 T 6 -154.2670791 -0.573066E-04 0.706E-03 0.03 1.5 T 7 -154.2670795 -0.374486E-06 0.179E-03 0.03 5.9 T 8 -154.2670796 -0.119024E-06 0.925E-04 0.03 11.4 T 9 -154.2670796 -0.124621E-07 0.495E-04 0.03 21.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -152.4192154 Eh change -0.1012082E-03 Eh gradient norm : 0.0048293 Eh/α predicted -0.7068360E-04 ( -30.16%) displ. norm : 0.3104027 α lambda -0.1202980E-03 maximum displ.: 0.1489733 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -154.2657279 -0.154266E+03 0.517E-02 0.02 0.0 T 2 -154.2577245 0.800344E-02 0.242E-01 0.10 1.0 T 3 -154.2657331 -0.800862E-02 0.471E-02 0.02 1.0 T 4 -154.2658438 -0.110628E-03 0.374E-02 0.03 1.0 T 5 -154.2658215 0.222533E-04 0.269E-02 0.03 1.0 T 6 -154.2658586 -0.371105E-04 0.639E-03 0.03 1.6 T 7 -154.2658593 -0.730678E-06 0.279E-03 0.03 3.8 T 8 -154.2658600 -0.654776E-06 0.753E-04 0.03 14.0 T 9 -154.2658600 -0.122469E-07 0.520E-04 0.03 20.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4193046 Eh change -0.8912728E-04 Eh gradient norm : 0.0036308 Eh/α predicted -0.6594845E-04 ( -26.01%) displ. norm : 0.2410248 α lambda -0.8711119E-04 maximum displ.: 0.1267862 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -154.2657260 -0.154266E+03 0.486E-02 0.02 0.0 T 2 -154.2551644 0.105616E-01 0.277E-01 0.12 1.0 T 3 -154.2659158 -0.107513E-01 0.299E-02 0.03 1.0 T 4 -154.2659174 -0.166656E-05 0.294E-02 0.03 1.0 T 5 -154.2659226 -0.512598E-05 0.138E-02 0.03 1.0 T 6 -154.2659191 0.340947E-05 0.683E-03 0.02 1.5 T 7 -154.2659241 -0.497905E-05 0.198E-03 0.03 5.3 T 8 -154.2659241 -0.131493E-07 0.957E-04 0.03 11.0 T 9 -154.2659242 -0.855622E-07 0.455E-04 0.03 23.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4193715 Eh change -0.6692391E-04 Eh gradient norm : 0.0025577 Eh/α predicted -0.4609490E-04 ( -31.12%) displ. norm : 0.2163157 α lambda -0.7564403E-04 maximum displ.: 0.1221452 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -154.2666518 -0.154267E+03 0.492E-02 0.02 0.0 T 2 -154.2549248 0.117270E-01 0.292E-01 0.12 1.0 T 3 -154.2668563 -0.119315E-01 0.291E-02 0.03 1.0 T 4 -154.2668789 -0.226770E-04 0.270E-02 0.02 1.0 T 5 -154.2668674 0.115107E-04 0.148E-02 0.02 1.0 T 6 -154.2668819 -0.144634E-04 0.616E-03 0.02 1.7 T 7 -154.2668853 -0.335920E-05 0.188E-03 0.03 5.6 T 8 -154.2668855 -0.207487E-06 0.901E-04 0.02 11.7 T 9 -154.2668855 -0.462111E-07 0.518E-04 0.02 20.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.039 sec * total energy : -152.4194297 Eh change -0.5822497E-04 Eh gradient norm : 0.0027115 Eh/α predicted -0.3959217E-04 ( -32.00%) displ. norm : 0.2176395 α lambda -0.6509105E-04 maximum displ.: 0.1258252 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -154.2676361 -0.154268E+03 0.417E-02 0.02 0.0 T 2 -154.2594043 0.823177E-02 0.244E-01 0.10 1.0 T 3 -154.2677608 -0.835645E-02 0.218E-02 0.03 1.0 T 4 -154.2677441 0.166614E-04 0.288E-02 0.02 1.0 T 5 -154.2677583 -0.142081E-04 0.139E-02 0.02 1.0 T 6 -154.2677639 -0.561428E-05 0.346E-03 0.02 3.0 T 7 -154.2677641 -0.185111E-06 0.167E-03 0.02 6.3 T 8 -154.2677643 -0.236654E-06 0.498E-04 0.02 21.2 T 9 -154.2677643 0.632650E-08 0.465E-04 0.02 22.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4194827 Eh change -0.5302797E-04 Eh gradient norm : 0.0031599 Eh/α predicted -0.3413175E-04 ( -35.63%) displ. norm : 0.2445703 α lambda -0.7198152E-04 maximum displ.: 0.1418099 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -154.2684117 -0.154268E+03 0.379E-02 0.02 0.0 T 2 -154.2649704 0.344134E-02 0.158E-01 0.07 1.0 T 3 -154.2684126 -0.344221E-02 0.272E-02 0.02 1.0 T 4 -154.2684320 -0.193801E-04 0.247E-02 0.02 1.0 T 5 -154.2684468 -0.148350E-04 0.987E-03 0.02 1.1 T 6 -154.2684527 -0.587426E-05 0.382E-03 0.02 2.8 T 7 -154.2684534 -0.757301E-06 0.197E-03 0.02 5.4 T 8 -154.2684536 -0.195052E-06 0.487E-04 0.02 21.7 T 9 -154.2684536 0.275000E-08 0.437E-04 0.02 24.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.039 sec * total energy : -152.4195430 Eh change -0.6023779E-04 Eh gradient norm : 0.0031204 Eh/α predicted -0.3816428E-04 ( -36.64%) displ. norm : 0.2977692 α lambda -0.8557320E-04 maximum displ.: 0.1720045 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -154.2686852 -0.154269E+03 0.421E-02 0.02 0.0 T 2 -154.2685473 0.137885E-03 0.431E-02 0.03 1.0 T 3 -154.2657386 0.280868E-02 0.148E-01 0.01 1.0 T 4 -154.2685451 -0.280651E-02 0.517E-02 0.03 1.0 T 5 -154.2686229 -0.778025E-04 0.264E-02 0.02 1.0 T 6 -154.2686885 -0.655581E-04 0.485E-03 0.02 2.2 T 7 -154.2686886 -0.114665E-06 0.146E-03 0.02 7.2 T 8 -154.2686887 -0.130964E-06 0.626E-04 0.02 16.8 T 9 -154.2686887 -0.878345E-09 0.440E-04 0.02 23.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4196149 Eh change -0.7190842E-04 Eh gradient norm : 0.0029279 Eh/α predicted -0.4658055E-04 ( -35.22%) displ. norm : 0.3562426 α lambda -0.9622916E-04 maximum displ.: 0.2060559 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -154.2683650 -0.154268E+03 0.524E-02 0.03 0.0 T 2 -154.2657711 0.259390E-02 0.140E-01 0.01 1.0 T 3 -154.2670945 -0.132333E-02 0.101E-01 0.05 1.0 T 4 -154.2683433 -0.124886E-02 0.601E-02 0.02 1.0 T 5 -154.2683615 -0.182318E-04 0.265E-02 0.02 1.0 T 6 -154.2683893 -0.277589E-04 0.541E-03 0.02 1.9 T 7 -154.2683901 -0.795593E-06 0.227E-03 0.02 4.6 T 8 -154.2683905 -0.382081E-06 0.747E-04 0.02 14.1 T 9 -154.2683905 -0.693717E-08 0.425E-04 0.02 24.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4196944 Eh change -0.7950367E-04 Eh gradient norm : 0.0032535 Eh/α predicted -0.5422614E-04 ( -31.79%) displ. norm : 0.3685554 α lambda -0.9251080E-04 maximum displ.: 0.2151355 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -154.2679438 -0.154268E+03 0.560E-02 0.03 0.0 T 2 -154.2610587 0.688517E-02 0.223E-01 0.03 1.0 T 3 -154.2672454 -0.618675E-02 0.823E-02 0.04 1.0 T 4 -154.2679413 -0.695907E-03 0.582E-02 0.03 1.0 T 5 -154.2679881 -0.468123E-04 0.281E-02 0.02 1.0 T 6 -154.2680066 -0.184537E-04 0.409E-03 0.02 2.6 T 7 -154.2680078 -0.123203E-05 0.189E-03 0.02 5.6 T 8 -154.2680079 -0.669548E-07 0.737E-04 0.02 14.3 T 9 -154.2680079 0.796101E-08 0.610E-04 0.02 17.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4197686 Eh change -0.7421974E-04 Eh gradient norm : 0.0032239 Eh/α predicted -0.5254099E-04 ( -29.21%) displ. norm : 0.3361450 α lambda -0.7714919E-04 maximum displ.: 0.2003293 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -154.2676578 -0.154268E+03 0.532E-02 0.03 0.0 T 2 -154.2582418 0.941594E-02 0.260E-01 0.04 1.0 T 3 -154.2672470 -0.900517E-02 0.689E-02 0.04 1.0 T 4 -154.2676933 -0.446338E-03 0.465E-02 0.03 1.0 T 5 -154.2677284 -0.350476E-04 0.294E-02 0.02 1.0 T 6 -154.2677438 -0.154343E-04 0.357E-03 0.03 3.0 T 7 -154.2677450 -0.120805E-05 0.184E-03 0.02 5.7 T 8 -154.2677451 -0.505310E-07 0.847E-04 0.02 12.5 T 9 -154.2677451 -0.338137E-07 0.503E-04 0.02 21.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.039 sec * total energy : -152.4198296 Eh change -0.6095947E-04 Eh gradient norm : 0.0030197 Eh/α predicted -0.4293690E-04 ( -29.56%) displ. norm : 0.2846575 α lambda -0.6145958E-04 maximum displ.: 0.1740509 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -154.2680703 -0.154268E+03 0.397E-02 0.03 0.0 T 2 -154.2660079 0.206239E-02 0.123E-01 0.01 1.0 T 3 -154.2674167 -0.140885E-02 0.740E-02 0.04 1.0 T 4 -154.2680690 -0.652217E-03 0.323E-02 0.03 1.0 T 5 -154.2680856 -0.166562E-04 0.243E-02 0.02 1.0 T 6 -154.2680866 -0.102522E-05 0.641E-03 0.03 1.6 T 7 -154.2680919 -0.527211E-05 0.142E-03 0.02 7.4 T 8 -154.2680920 -0.462759E-07 0.806E-04 0.02 13.1 T 9 -154.2680920 -0.133359E-07 0.396E-04 0.02 26.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4198768 Eh change -0.4719665E-04 Eh gradient norm : 0.0021071 Eh/α predicted -0.3322112E-04 ( -29.61%) displ. norm : 0.2670029 α lambda -0.4853813E-04 maximum displ.: 0.1650551 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -154.2677466 -0.154268E+03 0.372E-02 0.03 0.0 T 2 -154.2663724 0.137420E-02 0.102E-01 0.01 1.0 T 3 -154.2670696 -0.697191E-03 0.734E-02 0.04 1.0 T 4 -154.2677523 -0.682663E-03 0.284E-02 0.02 1.0 T 5 -154.2677568 -0.454058E-05 0.182E-02 0.02 1.0 T 6 -154.2677581 -0.131461E-05 0.532E-03 0.03 2.0 T 7 -154.2677614 -0.326852E-05 0.187E-03 0.02 5.6 T 8 -154.2677616 -0.169444E-06 0.721E-04 0.02 14.6 T 9 -154.2677616 -0.163743E-07 0.351E-04 0.02 30.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.039 sec * total energy : -152.4199143 Eh change -0.3757021E-04 Eh gradient norm : 0.0024056 Eh/α predicted -0.2600352E-04 ( -30.79%) displ. norm : 0.2476015 α lambda -0.4999312E-04 maximum displ.: 0.1555046 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -154.2687666 -0.154269E+03 0.310E-02 0.02 0.0 T 2 -154.2670302 0.173643E-02 0.114E-01 0.05 1.0 T 3 -154.2686865 -0.165632E-02 0.329E-02 0.02 1.0 T 4 -154.2687701 -0.835943E-04 0.305E-02 0.03 1.0 T 5 -154.2687588 0.112467E-04 0.161E-02 0.03 1.0 T 6 -154.2687877 -0.289106E-04 0.564E-03 0.02 1.9 T 7 -154.2687882 -0.437695E-06 0.129E-03 0.02 8.2 T 8 -154.2687882 -0.410265E-07 0.695E-04 0.02 15.2 T 9 -154.2687882 -0.709318E-08 0.371E-04 0.02 28.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4199507 Eh change -0.3637382E-04 Eh gradient norm : 0.0024579 Eh/α predicted -0.2652988E-04 ( -27.06%) displ. norm : 0.2526573 α lambda -0.4066394E-04 maximum displ.: 0.1579327 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -154.2683044 -0.154268E+03 0.316E-02 0.02 0.0 T 2 -154.2677959 0.508514E-03 0.635E-02 0.04 1.0 T 3 -154.2677536 0.422680E-04 0.649E-02 0.01 1.0 T 4 -154.2682947 -0.541150E-03 0.330E-02 0.03 1.0 T 5 -154.2683051 -0.104027E-04 0.820E-03 0.03 1.3 T 6 -154.2683117 -0.653134E-05 0.432E-03 0.02 2.4 T 7 -154.2683116 0.493091E-07 0.181E-03 0.02 5.8 T 8 -154.2683120 -0.379300E-06 0.585E-04 0.02 18.0 T 9 -154.2683120 -0.138845E-07 0.324E-04 0.02 32.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4199839 Eh change -0.3314058E-04 Eh gradient norm : 0.0024319 Eh/α predicted -0.2163092E-04 ( -34.73%) displ. norm : 0.2447101 α lambda -0.4568301E-04 maximum displ.: 0.1533461 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -154.2686467 -0.154269E+03 0.318E-02 0.02 0.0 T 2 -154.2652701 0.337655E-02 0.155E-01 0.06 1.0 T 3 -154.2686474 -0.337728E-02 0.255E-02 0.02 1.0 T 4 -154.2686764 -0.290093E-04 0.344E-02 0.02 1.0 T 5 -154.2686809 -0.444158E-05 0.996E-03 0.03 1.1 T 6 -154.2686871 -0.623999E-05 0.275E-03 0.02 3.8 T 7 -154.2686871 -0.435267E-07 0.978E-04 0.02 10.8 T 8 -154.2686872 -0.803063E-07 0.518E-04 0.02 20.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.4200220 Eh change -0.3813923E-04 Eh gradient norm : 0.0019844 Eh/α predicted -0.2421113E-04 ( -36.52%) displ. norm : 0.4370699 α lambda -0.5231231E-04 maximum displ.: 0.2729575 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -154.2684007 -0.154268E+03 0.573E-02 0.02 0.0 T 2 -154.2604721 0.792859E-02 0.239E-01 0.09 1.0 T 3 -154.2682918 -0.781968E-02 0.538E-02 0.02 1.0 T 4 -154.2684871 -0.195356E-03 0.601E-02 0.02 1.0 T 5 -154.2684973 -0.101621E-04 0.175E-02 0.03 1.0 T 6 -154.2685221 -0.247495E-04 0.356E-03 0.02 3.0 T 7 -154.2685216 0.468413E-06 0.233E-03 0.02 4.5 T 8 -154.2685222 -0.655124E-06 0.825E-04 0.02 12.8 T 9 -154.2685223 -0.328275E-07 0.705E-04 0.02 15.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4200782 Eh change -0.5620489E-04 Eh gradient norm : 0.0015979 Eh/α predicted -0.2837867E-04 ( -49.51%) displ. norm : 0.3121659 α lambda -0.3430742E-04 maximum displ.: 0.1949565 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -154.2691253 -0.154269E+03 0.363E-02 0.02 0.0 T 2 -154.2672736 0.185167E-02 0.116E-01 0.05 1.0 T 3 -154.2688406 -0.156692E-02 0.526E-02 0.01 1.0 T 4 -154.2691317 -0.291106E-03 0.402E-02 0.02 1.0 T 5 -154.2691384 -0.668948E-05 0.110E-02 0.02 1.0 T 6 -154.2691467 -0.829243E-05 0.178E-03 0.02 5.9 T 7 -154.2691465 0.143644E-06 0.134E-03 0.02 7.8 T 8 -154.2691467 -0.191732E-06 0.479E-04 0.02 22.0 T 9 -154.2691467 0.911396E-08 0.431E-04 0.02 24.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4201198 Eh change -0.4157133E-04 Eh gradient norm : 0.0018580 Eh/α predicted -0.1789795E-04 ( -56.95%) displ. norm : 0.4100208 α lambda -0.4707859E-04 maximum displ.: 0.2531899 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -154.2686606 -0.154269E+03 0.478E-02 0.02 0.0 T 2 -154.2686358 0.248291E-04 0.445E-02 0.03 1.0 T 3 -154.2681548 0.480958E-03 0.708E-02 0.01 1.0 T 4 -154.2657802 0.237462E-02 0.149E-01 0.06 1.0 T 5 -154.2686600 -0.287979E-02 0.130E-02 0.02 1.0 T 6 -154.2686626 -0.268553E-05 0.278E-03 0.02 3.8 T 7 -154.2686631 -0.481179E-06 0.148E-03 0.02 7.1 T 8 -154.2686633 -0.184261E-06 0.557E-04 0.02 18.9 T 9 -154.2686633 0.207498E-07 0.539E-04 0.02 19.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4201769 Eh change -0.5708776E-04 Eh gradient norm : 0.0020132 Eh/α predicted -0.2530180E-04 ( -55.68%) displ. norm : 0.3297828 α lambda -0.5380442E-04 maximum displ.: 0.2061966 α in ANC's #2, #1, #7, ... * RMSD in coord.: 0.5673343 α energy gain -0.1476109E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0012089081483388E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010072 0.010249 0.010330 0.010355 0.010654 0.010792 0.010924 0.010981 0.011171 0.011447 0.011762 Highest eigenvalues 2.107775 2.133274 2.134934 2.159645 2.163534 2.174328 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -154.2689711 -0.154269E+03 0.383E-02 0.02 0.0 T 2 -154.2688320 0.139118E-03 0.503E-02 0.02 1.0 T 3 -154.2679045 0.927447E-03 0.898E-02 0.04 1.0 T 4 -154.2684268 -0.522290E-03 0.680E-02 0.01 1.0 T 5 -154.2689477 -0.520923E-03 0.188E-02 0.03 1.0 T 6 -154.2689729 -0.251491E-04 0.343E-03 0.02 3.1 T 7 -154.2689737 -0.802619E-06 0.161E-03 0.02 6.5 T 8 -154.2689739 -0.233720E-06 0.506E-04 0.02 20.8 T 9 -154.2689739 -0.884688E-08 0.330E-04 0.02 32.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4202232 Eh change -0.4636443E-04 Eh gradient norm : 0.0018671 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0415376 α lambda -0.1335806E-04 maximum displ.: 0.0154329 α in ANC's #2, #22, #5, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -154.2694943 -0.154269E+03 0.108E-02 0.03 0.0 T 2 -154.2687898 0.704505E-03 0.711E-02 0.01 1.0 T 3 -154.2694883 -0.698450E-03 0.117E-02 0.03 1.0 T 4 -154.2695003 -0.120150E-04 0.492E-03 0.02 2.1 T 5 -154.2694998 0.420218E-06 0.542E-03 0.02 1.9 T 6 -154.2695008 -0.974811E-06 0.121E-03 0.02 8.7 T 7 -154.2695009 -0.870853E-07 0.723E-04 0.02 14.6 T 8 -154.2695009 -0.270583E-08 0.298E-04 0.02 35.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.039 sec * total energy : -152.4202399 Eh change -0.1670595E-04 Eh gradient norm : 0.0008263 Eh/α predicted -0.7318899E-05 ( -56.19%) displ. norm : 0.1087390 α lambda -0.2354667E-04 maximum displ.: 0.0437338 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -154.2696119 -0.154270E+03 0.243E-02 0.03 0.0 T 2 -154.2652675 0.434434E-02 0.174E-01 0.02 1.0 T 3 -154.2696302 -0.436271E-02 0.181E-02 0.03 1.0 T 4 -154.2696449 -0.147168E-04 0.143E-02 0.03 1.0 T 5 -154.2696476 -0.263284E-05 0.137E-02 0.02 1.0 T 6 -154.2696501 -0.254239E-05 0.281E-03 0.02 3.7 T 7 -154.2696506 -0.442742E-06 0.121E-03 0.02 8.7 T 8 -154.2696506 -0.190238E-07 0.531E-04 0.02 19.9 T 9 -154.2696506 -0.184656E-07 0.223E-04 0.02 47.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -152.4202593 Eh change -0.1932681E-04 Eh gradient norm : 0.0017500 Eh/α predicted -0.1183559E-04 ( -38.76%) displ. norm : 0.0810839 α lambda -0.1219187E-04 maximum displ.: 0.0366985 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -154.2693760 -0.154269E+03 0.164E-02 0.03 0.0 T 2 -154.2686970 0.679000E-03 0.718E-02 0.01 1.0 T 3 -154.2692151 -0.518130E-03 0.364E-02 0.03 1.0 T 4 -154.2693822 -0.167037E-03 0.630E-03 0.02 1.7 T 5 -154.2693813 0.853109E-06 0.613E-03 0.02 1.7 T 6 -154.2693825 -0.121006E-05 0.123E-03 0.02 8.6 T 7 -154.2693825 0.238125E-07 0.969E-04 0.02 10.9 T 8 -154.2693826 -0.451267E-07 0.279E-04 0.02 37.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.4202709 Eh change -0.1163213E-04 Eh gradient norm : 0.0015130 Eh/α predicted -0.6114924E-05 ( -47.43%) displ. norm : 0.0943710 α lambda -0.1173318E-04 maximum displ.: 0.0454180 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -154.2693926 -0.154269E+03 0.130E-02 0.03 0.0 T 2 -154.2688080 0.584589E-03 0.644E-02 0.01 1.0 T 3 -154.2693890 -0.581076E-03 0.108E-02 0.03 1.0 T 4 -154.2693973 -0.827342E-05 0.891E-03 0.02 1.2 T 5 -154.2693978 -0.510704E-06 0.337E-03 0.02 3.1 T 6 -154.2693977 0.149375E-06 0.174E-03 0.02 6.0 T 7 -154.2693980 -0.317691E-06 0.575E-04 0.02 18.3 T 8 -154.2693980 -0.356039E-09 0.328E-04 0.02 32.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.4202857 Eh change -0.1485206E-04 Eh gradient norm : 0.0010583 Eh/α predicted -0.5907517E-05 ( -60.22%) displ. norm : 0.1965416 α lambda -0.2263049E-04 maximum displ.: 0.0966353 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -154.2692440 -0.154269E+03 0.254E-02 0.02 0.0 T 2 -154.2690468 0.197193E-03 0.423E-02 0.03 1.0 T 3 -154.2684728 0.573996E-03 0.744E-02 0.01 1.0 T 4 -154.2692351 -0.762235E-03 0.226E-02 0.03 1.0 T 5 -154.2692400 -0.496882E-05 0.163E-02 0.03 1.0 T 6 -154.2692470 -0.694712E-05 0.230E-03 0.02 4.6 T 7 -154.2692471 -0.141234E-06 0.108E-03 0.02 9.8 T 8 -154.2692471 0.161888E-07 0.733E-04 0.02 14.4 T 9 -154.2692471 -0.383795E-07 0.224E-04 0.02 47.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4203100 Eh change -0.2422840E-04 Eh gradient norm : 0.0012331 Eh/α predicted -0.1151947E-04 ( -52.45%) displ. norm : 0.1815058 α lambda -0.1521716E-04 maximum displ.: 0.0926061 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -154.2691557 -0.154269E+03 0.254E-02 0.02 0.0 T 2 -154.2683629 0.792790E-03 0.785E-02 0.04 1.0 T 3 -154.2686723 -0.309382E-03 0.611E-02 0.01 1.0 T 4 -154.2691634 -0.491158E-03 0.155E-02 0.02 1.0 T 5 -154.2691533 0.101200E-04 0.171E-02 0.03 1.0 T 6 -154.2691645 -0.111983E-04 0.134E-03 0.02 7.9 T 7 -154.2691645 0.568829E-08 0.109E-03 0.02 9.6 T 8 -154.2691645 -0.315014E-07 0.465E-04 0.02 22.7 T 9 -154.2691645 -0.943737E-08 0.254E-04 0.02 41.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.039 sec * total energy : -152.4203262 Eh change -0.1625144E-04 Eh gradient norm : 0.0015439 Eh/α predicted -0.7721071E-05 ( -52.49%) displ. norm : 0.1705430 α lambda -0.1481222E-04 maximum displ.: 0.0896183 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -154.2693536 -0.154269E+03 0.233E-02 0.02 0.0 T 2 -154.2682540 0.109958E-02 0.890E-02 0.05 1.0 T 3 -154.2691548 -0.900808E-03 0.420E-02 0.02 1.0 T 4 -154.2693605 -0.205743E-03 0.187E-02 0.02 1.0 T 5 -154.2693566 0.390682E-05 0.133E-02 0.03 1.0 T 6 -154.2693654 -0.871917E-05 0.150E-03 0.02 7.0 T 7 -154.2693655 -0.161784E-06 0.876E-04 0.02 12.0 T 8 -154.2693655 -0.279865E-07 0.281E-04 0.02 37.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.4203442 Eh change -0.1799573E-04 Eh gradient norm : 0.0012670 Eh/α predicted -0.7501981E-05 ( -58.31%) displ. norm : 0.2295097 α lambda -0.2122884E-04 maximum displ.: 0.1219972 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -154.2695313 -0.154270E+03 0.279E-02 0.02 0.0 T 2 -154.2691792 0.352034E-03 0.573E-02 0.04 1.0 T 3 -154.2687150 0.464221E-03 0.771E-02 0.01 1.0 T 4 -154.2695292 -0.814205E-03 0.242E-02 0.03 1.0 T 5 -154.2695221 0.709199E-05 0.165E-02 0.03 1.0 T 6 -154.2695358 -0.137003E-04 0.381E-03 0.03 2.8 T 7 -154.2695365 -0.696462E-06 0.925E-04 0.02 11.4 T 8 -154.2695366 -0.346862E-07 0.480E-04 0.02 21.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.039 sec * total energy : -152.4203693 Eh change -0.2513376E-04 Eh gradient norm : 0.0008739 Eh/α predicted -0.1086904E-04 ( -56.76%) displ. norm : 0.2528508 α lambda -0.1976310E-04 maximum displ.: 0.1372626 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -154.2692173 -0.154269E+03 0.289E-02 0.03 0.0 T 2 -154.2688595 0.357785E-03 0.612E-02 0.02 1.0 T 3 -154.2688271 0.323853E-04 0.547E-02 0.04 1.0 T 4 -154.2690379 -0.210785E-03 0.435E-02 0.02 1.0 T 5 -154.2691901 -0.152186E-03 0.190E-02 0.03 1.0 T 6 -154.2692223 -0.321984E-04 0.456E-03 0.03 2.3 T 7 -154.2692230 -0.744637E-06 0.709E-04 0.02 14.9 T 8 -154.2692230 -0.677457E-08 0.557E-04 0.02 18.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.038 sec * total energy : -152.4203921 Eh change -0.2275792E-04 Eh gradient norm : 0.0011669 Eh/α predicted -0.1016507E-04 ( -55.33%) displ. norm : 0.2179173 α lambda -0.1476988E-04 maximum displ.: 0.1214785 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -154.2692032 -0.154269E+03 0.267E-02 0.03 0.0 T 2 -154.2663297 0.287353E-02 0.145E-01 0.01 1.0 T 3 -154.2692175 -0.288789E-02 0.193E-02 0.03 1.0 T 4 -154.2691909 0.266696E-04 0.311E-02 0.02 1.0 T 5 -154.2692104 -0.195211E-04 0.148E-02 0.03 1.0 T 6 -154.2692299 -0.194601E-04 0.305E-03 0.02 3.5 T 7 -154.2692299 -0.687299E-07 0.106E-03 0.02 10.0 T 8 -154.2692300 -0.758966E-07 0.511E-04 0.02 20.6 T 9 -154.2692300 -0.246385E-08 0.262E-04 0.02 40.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4204098 Eh change -0.1765825E-04 Eh gradient norm : 0.0011118 Eh/α predicted -0.7544533E-05 ( -57.27%) displ. norm : 0.1990297 α lambda -0.1326533E-04 maximum displ.: 0.1146577 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -154.2690697 -0.154269E+03 0.270E-02 0.03 0.0 T 2 -154.2644762 0.459351E-02 0.181E-01 0.02 1.0 T 3 -154.2691061 -0.462993E-02 0.162E-02 0.03 1.0 T 4 -154.2690898 0.162714E-04 0.273E-02 0.02 1.0 T 5 -154.2690947 -0.484527E-05 0.135E-02 0.03 1.0 T 6 -154.2691111 -0.164062E-04 0.240E-03 0.02 4.4 T 7 -154.2691110 0.994332E-07 0.136E-03 0.02 7.7 T 8 -154.2691111 -0.155712E-06 0.478E-04 0.02 22.0 T 9 -154.2691111 -0.811980E-09 0.230E-04 0.02 45.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4204258 Eh change -0.1606833E-04 Eh gradient norm : 0.0008807 Eh/α predicted -0.6752482E-05 ( -57.98%) displ. norm : 0.1997666 α lambda -0.1384765E-04 maximum displ.: 0.1185200 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -154.2688747 -0.154269E+03 0.267E-02 0.03 0.0 T 2 -154.2647651 0.410961E-02 0.170E-01 0.02 1.0 T 3 -154.2689084 -0.414329E-02 0.146E-02 0.03 1.0 T 4 -154.2689001 0.828961E-05 0.251E-02 0.02 1.0 T 5 -154.2688906 0.952948E-05 0.146E-02 0.03 1.0 T 6 -154.2689118 -0.212757E-04 0.193E-03 0.03 5.5 T 7 -154.2689118 0.447486E-07 0.114E-03 0.03 9.2 T 8 -154.2689119 -0.955004E-07 0.415E-04 0.03 25.4 T 9 -154.2689119 -0.369783E-08 0.229E-04 0.03 46.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.039 sec * total energy : -152.4204425 Eh change -0.1669172E-04 Eh gradient norm : 0.0007010 Eh/α predicted -0.7050095E-05 ( -57.76%) displ. norm : 0.2115476 α lambda -0.1414380E-04 maximum displ.: 0.1280596 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -154.2688181 -0.154269E+03 0.266E-02 0.03 0.0 T 2 -154.2652156 0.360251E-02 0.160E-01 0.02 1.0 T 3 -154.2688460 -0.363048E-02 0.149E-02 0.03 1.0 T 4 -154.2688439 0.218306E-05 0.200E-02 0.03 1.0 T 5 -154.2688388 0.503072E-05 0.147E-02 0.03 1.0 T 6 -154.2688501 -0.112541E-04 0.141E-03 0.03 7.5 T 7 -154.2688502 -0.733589E-07 0.824E-04 0.03 12.8 T 8 -154.2688502 -0.356759E-07 0.347E-04 0.03 30.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.039 sec * total energy : -152.4204603 Eh change -0.1777445E-04 Eh gradient norm : 0.0008786 Eh/α predicted -0.7214624E-05 ( -59.41%) displ. norm : 0.2256488 α lambda -0.1454003E-04 maximum displ.: 0.1387228 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -154.2688521 -0.154269E+03 0.243E-02 0.03 0.0 T 2 -154.2678655 0.986608E-03 0.850E-02 0.01 1.0 T 3 -154.2687998 -0.934279E-03 0.247E-02 0.03 1.0 T 4 -154.2688538 -0.539981E-04 0.203E-02 0.02 1.0 T 5 -154.2688580 -0.420777E-05 0.994E-03 0.03 1.1 T 6 -154.2688614 -0.337312E-05 0.144E-03 0.03 7.3 T 7 -154.2688615 -0.704878E-07 0.744E-04 0.03 14.2 T 8 -154.2688615 -0.152586E-07 0.390E-04 0.03 27.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -152.4204788 Eh change -0.1852256E-04 Eh gradient norm : 0.0010598 Eh/α predicted -0.7437672E-05 ( -59.85%) displ. norm : 0.2232747 α lambda -0.1418559E-04 maximum displ.: 0.1397688 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -154.2688878 -0.154269E+03 0.219E-02 0.03 0.0 T 2 -154.2688654 0.224270E-04 0.203E-02 0.02 1.0 T 3 -154.2682414 0.624009E-03 0.680E-02 0.04 1.0 T 4 -154.2687854 -0.544046E-03 0.320E-02 0.02 1.0 T 5 -154.2688872 -0.101809E-03 0.702E-03 0.03 1.5 T 6 -154.2688885 -0.123648E-05 0.152E-03 0.03 6.9 T 7 -154.2688884 0.348890E-07 0.105E-03 0.03 10.1 T 8 -154.2688885 -0.101299E-06 0.449E-04 0.03 23.5 T 9 -154.2688885 -0.251893E-08 0.248E-04 0.03 42.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4204967 Eh change -0.1789751E-04 Eh gradient norm : 0.0008610 Eh/α predicted -0.7253135E-05 ( -59.47%) displ. norm : 0.2118099 α lambda -0.1306474E-04 maximum displ.: 0.1355461 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -154.2690815 -0.154269E+03 0.209E-02 0.02 0.0 T 2 -154.2688655 0.215973E-03 0.403E-02 0.03 1.0 T 3 -154.2686450 0.220529E-03 0.572E-02 0.02 1.0 T 4 -154.2690773 -0.432322E-03 0.168E-02 0.02 1.0 T 5 -154.2690833 -0.598637E-05 0.769E-03 0.03 1.4 T 6 -154.2690841 -0.824016E-06 0.175E-03 0.03 6.0 T 7 -154.2690840 0.705063E-07 0.107E-03 0.03 9.9 T 8 -154.2690841 -0.960258E-07 0.449E-04 0.03 23.5 T 9 -154.2690841 -0.760446E-08 0.207E-04 0.03 51.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4205129 Eh change -0.1615361E-04 Eh gradient norm : 0.0005880 Eh/α predicted -0.6665041E-05 ( -58.74%) displ. norm : 0.1966169 α lambda -0.1174732E-04 maximum displ.: 0.1284221 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -154.2691180 -0.154269E+03 0.182E-02 0.03 0.0 T 2 -154.2690332 0.848156E-04 0.266E-02 0.03 1.0 T 3 -154.2686829 0.350304E-03 0.561E-02 0.02 1.0 T 4 -154.2691160 -0.433123E-03 0.188E-02 0.03 1.0 T 5 -154.2691184 -0.242982E-05 0.545E-03 0.03 1.9 T 6 -154.2691192 -0.776213E-06 0.133E-03 0.03 7.9 T 7 -154.2691192 0.375810E-07 0.782E-04 0.03 13.5 T 8 -154.2691193 -0.755692E-07 0.311E-04 0.03 33.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.4205277 Eh change -0.1483222E-04 Eh gradient norm : 0.0005979 Eh/α predicted -0.5976260E-05 ( -59.71%) displ. norm : 0.1945167 α lambda -0.1225055E-04 maximum displ.: 0.1286997 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -154.2692606 -0.154269E+03 0.181E-02 0.03 0.0 T 2 -154.2692592 0.134103E-05 0.177E-02 0.03 1.0 T 3 -154.2692495 0.976609E-05 0.172E-02 0.03 1.0 T 4 -154.2686673 0.582202E-03 0.638E-02 0.01 1.0 T 5 -154.2692602 -0.592902E-03 0.637E-03 0.03 1.7 T 6 -154.2692609 -0.776720E-06 0.980E-04 0.03 10.8 T 7 -154.2692609 0.219486E-07 0.692E-04 0.03 15.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.039 sec * total energy : -152.4205440 Eh change -0.1628599E-04 Eh gradient norm : 0.0007773 Eh/α predicted -0.6230408E-05 ( -61.74%) displ. norm : 0.2472194 α lambda -0.1670067E-04 maximum displ.: 0.1634875 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -154.2693425 -0.154269E+03 0.225E-02 0.03 0.0 T 2 -154.2691066 0.235882E-03 0.474E-02 0.02 1.0 T 3 -154.2690812 0.254695E-04 0.435E-02 0.04 1.0 T 4 -154.2692260 -0.144816E-03 0.345E-02 0.02 1.0 T 5 -154.2693447 -0.118723E-03 0.715E-03 0.03 1.5 T 6 -154.2693450 -0.322652E-06 0.734E-04 0.03 14.4 T 7 -154.2693450 -0.102378E-07 0.589E-04 0.03 17.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.039 sec * total energy : -152.4205666 Eh change -0.2264815E-04 Eh gradient norm : 0.0009650 Eh/α predicted -0.8579790E-05 ( -62.12%) displ. norm : 0.3709460 α lambda -0.2576180E-04 maximum displ.: 0.2446138 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -154.2691211 -0.154269E+03 0.334E-02 0.03 0.0 T 2 -154.2689502 0.170841E-03 0.493E-02 0.02 1.0 T 3 -154.2683168 0.633426E-03 0.766E-02 0.04 1.0 T 4 -154.2687082 -0.391410E-03 0.592E-02 0.02 1.0 T 5 -154.2691168 -0.408594E-03 0.161E-02 0.03 1.0 T 6 -154.2691230 -0.617933E-05 0.270E-03 0.03 3.9 T 7 -154.2691236 -0.646832E-06 0.110E-03 0.03 9.5 T 8 -154.2691237 -0.106106E-06 0.477E-04 0.03 22.1 T 9 -154.2691237 0.947094E-08 0.342E-04 0.03 30.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4206004 Eh change -0.3372333E-04 Eh gradient norm : 0.0011067 Eh/α predicted -0.1367277E-04 ( -59.46%) displ. norm : 0.5216316 α lambda -0.3387515E-04 maximum displ.: 0.3435061 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -154.2687792 -0.154269E+03 0.465E-02 0.03 0.0 T 2 -154.2687644 0.148592E-04 0.463E-02 0.03 1.0 T 3 -154.2686430 0.121322E-03 0.469E-02 0.02 1.0 T 4 -154.2657177 0.292531E-02 0.149E-01 0.06 1.0 T 5 -154.2687693 -0.305155E-02 0.222E-02 0.02 1.0 T 6 -154.2687803 -0.109878E-04 0.358E-03 0.03 2.9 T 7 -154.2687815 -0.120238E-05 0.136E-03 0.03 7.7 T 8 -154.2687816 -0.167228E-06 0.737E-04 0.03 14.3 T 9 -154.2687816 -0.320426E-08 0.405E-04 0.03 26.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4206443 Eh change -0.4391666E-04 Eh gradient norm : 0.0012645 Eh/α predicted -0.1898791E-04 ( -56.76%) displ. norm : 0.6768986 α lambda -0.3924310E-04 maximum displ.: 0.4463140 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -154.2685272 -0.154269E+03 0.576E-02 0.03 0.0 T 2 -154.2685120 0.152648E-04 0.522E-02 0.03 1.0 T 3 -154.2684132 0.987424E-04 0.576E-02 0.02 1.0 T 4 -154.2652583 0.315498E-02 0.153E-01 0.06 1.0 T 5 -154.2684585 -0.320025E-02 0.344E-02 0.02 1.0 T 6 -154.2685291 -0.705703E-04 0.414E-03 0.03 2.5 T 7 -154.2685307 -0.162358E-05 0.130E-03 0.03 8.1 T 8 -154.2685307 -0.246304E-07 0.814E-04 0.03 13.0 T 9 -154.2685307 0.867237E-08 0.448E-04 0.03 23.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.039 sec * total energy : -152.4206934 Eh change -0.4911255E-04 Eh gradient norm : 0.0011362 Eh/α predicted -0.2362034E-04 ( -51.91%) displ. norm : 0.6946893 α lambda -0.3357712E-04 maximum displ.: 0.4606630 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -154.2678942 -0.154268E+03 0.594E-02 0.03 0.0 T 2 -154.2676955 0.198736E-03 0.651E-02 0.03 1.0 T 3 -154.2646506 0.304491E-02 0.153E-01 0.02 1.0 T 4 -154.2675126 -0.286201E-02 0.751E-02 0.04 1.0 T 5 -154.2678942 -0.381606E-03 0.251E-02 0.03 1.0 T 6 -154.2678983 -0.416156E-05 0.407E-03 0.03 2.6 T 7 -154.2678994 -0.104889E-05 0.215E-03 0.03 4.9 T 8 -154.2678999 -0.481075E-06 0.955E-04 0.03 11.0 T 9 -154.2678999 0.125723E-08 0.541E-04 0.03 19.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.039 sec * total energy : -152.4207329 Eh change -0.3951131E-04 Eh gradient norm : 0.0015275 Eh/α predicted -0.2039239E-04 ( -48.39%) displ. norm : 0.5805177 α lambda -0.2791929E-04 maximum displ.: 0.3871646 α in ANC's #2, #1, #4, ... * RMSD in coord.: 0.6086339 α energy gain -0.5560453E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0009518619790927E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010069 0.010249 0.010329 0.010347 0.010608 0.010766 0.010867 0.010978 0.011180 0.011467 0.011772 Highest eigenvalues 2.106927 2.135136 2.135439 2.160528 2.164828 2.174556 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -154.2692390 -0.154269E+03 0.475E-02 0.03 0.0 T 2 -154.2686311 0.607930E-03 0.751E-02 0.04 1.0 T 3 -154.2664628 0.216825E-02 0.142E-01 0.02 1.0 T 4 -154.2692289 -0.276610E-02 0.458E-02 0.03 1.0 T 5 -154.2692362 -0.731100E-05 0.212E-02 0.03 1.0 T 6 -154.2692470 -0.107459E-04 0.364E-03 0.03 2.9 T 7 -154.2692483 -0.135912E-05 0.132E-03 0.03 8.0 T 8 -154.2692484 -0.653694E-07 0.661E-04 0.03 15.9 T 9 -154.2692484 -0.174972E-07 0.350E-04 0.03 30.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.039 sec * total energy : -152.4207624 Eh change -0.2947556E-04 Eh gradient norm : 0.0012900 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0303312 α lambda -0.8237487E-05 maximum displ.: 0.0103791 α in ANC's #11, #2, #5, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -154.2694669 -0.154269E+03 0.701E-03 0.03 0.0 T 2 -154.2693669 0.999147E-04 0.271E-02 0.03 1.0 T 3 -154.2694598 -0.929017E-04 0.901E-03 0.03 1.2 T 4 -154.2694678 -0.796041E-05 0.517E-03 0.03 2.0 T 5 -154.2694666 0.120701E-05 0.535E-03 0.03 2.0 T 6 -154.2694686 -0.196822E-05 0.133E-03 0.03 7.9 T 7 -154.2694686 -0.155407E-08 0.531E-04 0.03 19.9 T 8 -154.2694686 -0.138460E-07 0.125E-04 0.03 84.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.4207714 Eh change -0.9000939E-05 Eh gradient norm : 0.0004801 Eh/α predicted -0.4173370E-05 ( -53.63%) displ. norm : 0.0738251 α lambda -0.1099726E-04 maximum displ.: 0.0272681 α in ANC's #11, #2, #5, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -154.2698618 -0.154270E+03 0.129E-02 0.03 0.0 T 2 -154.2697691 0.927423E-04 0.282E-02 0.03 1.0 T 3 -154.2697692 -0.732793E-07 0.268E-02 0.02 1.0 T 4 -154.2698528 -0.836799E-04 0.137E-02 0.03 1.0 T 5 -154.2698582 -0.532975E-05 0.876E-03 0.03 1.2 T 6 -154.2698637 -0.548412E-05 0.295E-03 0.03 3.6 T 7 -154.2698637 -0.645724E-07 0.691E-04 0.03 15.3 T 8 -154.2698638 -0.398838E-07 0.199E-04 0.03 53.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.039 sec * total energy : -152.4207834 Eh change -0.1206070E-04 Eh gradient norm : 0.0011200 Eh/α predicted -0.5512482E-05 ( -54.29%) displ. norm : 0.1082687 α lambda -0.1127461E-04 maximum displ.: 0.0424290 α in ANC's #2, #11, #5, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -154.2700224 -0.154270E+03 0.184E-02 0.03 0.0 T 2 -154.2700114 0.110323E-04 0.148E-02 0.03 1.0 T 3 -154.2693804 0.630962E-03 0.697E-02 0.02 1.0 T 4 -154.2700097 -0.629229E-03 0.165E-02 0.03 1.0 T 5 -154.2700005 0.918343E-05 0.152E-02 0.02 1.0 T 6 -154.2700234 -0.229324E-04 0.291E-03 0.03 3.6 T 7 -154.2700235 -0.937669E-07 0.105E-03 0.03 10.0 T 8 -154.2700235 -0.263369E-07 0.316E-04 0.03 33.4 T 9 -154.2700235 -0.482657E-09 0.162E-04 0.03 65.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4207943 Eh change -0.1086672E-04 Eh gradient norm : 0.0012013 Eh/α predicted -0.5700653E-05 ( -47.54%) displ. norm : 0.0922922 α lambda -0.7967726E-05 maximum displ.: 0.0406227 α in ANC's #2, #5, #11, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -154.2699316 -0.154270E+03 0.165E-02 0.03 0.0 T 2 -154.2692655 0.666100E-03 0.688E-02 0.02 1.0 T 3 -154.2699040 -0.638555E-03 0.181E-02 0.03 1.0 T 4 -154.2699342 -0.301583E-04 0.131E-02 0.03 1.0 T 5 -154.2699366 -0.242713E-05 0.551E-03 0.03 1.9 T 6 -154.2699379 -0.130890E-05 0.217E-03 0.03 4.9 T 7 -154.2699379 -0.355020E-07 0.423E-04 0.03 24.9 T 8 -154.2699379 -0.345560E-08 0.372E-04 0.03 28.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.4208019 Eh change -0.7564415E-05 Eh gradient norm : 0.0007902 Eh/α predicted -0.4000415E-05 ( -47.12%) displ. norm : 0.0772833 α lambda -0.6537244E-05 maximum displ.: 0.0379808 α in ANC's #2, #5, #11, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -154.2698575 -0.154270E+03 0.165E-02 0.03 0.0 T 2 -154.2686301 0.122748E-02 0.944E-02 0.01 1.0 T 3 -154.2698460 -0.121595E-02 0.163E-02 0.03 1.0 T 4 -154.2698669 -0.208689E-04 0.101E-02 0.03 1.0 T 5 -154.2698631 0.374944E-05 0.113E-02 0.03 1.0 T 6 -154.2698690 -0.591098E-05 0.118E-03 0.03 8.9 T 7 -154.2698690 0.450697E-08 0.778E-04 0.03 13.5 T 8 -154.2698691 -0.424372E-07 0.237E-04 0.03 44.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.4208094 Eh change -0.7569561E-05 Eh gradient norm : 0.0004799 Eh/α predicted -0.3288319E-05 ( -56.56%) displ. norm : 0.1077458 α lambda -0.8806158E-05 maximum displ.: 0.0545384 α in ANC's #2, #5, #15, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -154.2695418 -0.154270E+03 0.223E-02 0.03 0.0 T 2 -154.2671920 0.234986E-02 0.130E-01 0.02 1.0 T 3 -154.2695447 -0.235268E-02 0.167E-02 0.03 1.0 T 4 -154.2695562 -0.115875E-04 0.192E-02 0.03 1.0 T 5 -154.2695500 0.619759E-05 0.133E-02 0.03 1.0 T 6 -154.2695634 -0.133858E-04 0.253E-03 0.03 4.2 T 7 -154.2695635 -0.672308E-07 0.981E-04 0.03 10.7 T 8 -154.2695636 -0.760544E-07 0.348E-04 0.03 30.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.4208189 Eh change -0.9413240E-05 Eh gradient norm : 0.0009634 Eh/α predicted -0.4426872E-05 ( -52.97%) displ. norm : 0.1129991 α lambda -0.7875712E-05 maximum displ.: 0.0585234 α in ANC's #2, #5, #15, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -154.2693302 -0.154269E+03 0.225E-02 0.03 0.0 T 2 -154.2684876 0.842659E-03 0.793E-02 0.02 1.0 T 3 -154.2691680 -0.680415E-03 0.382E-02 0.03 1.0 T 4 -154.2693363 -0.168353E-03 0.127E-02 0.03 1.0 T 5 -154.2693221 0.142519E-04 0.168E-02 0.03 1.0 T 6 -154.2693385 -0.164528E-04 0.341E-03 0.03 3.1 T 7 -154.2693387 -0.176642E-06 0.840E-04 0.03 12.6 T 8 -154.2693387 -0.166139E-07 0.439E-04 0.03 24.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.039 sec * total energy : -152.4208272 Eh change -0.8373852E-05 Eh gradient norm : 0.0010827 Eh/α predicted -0.3961881E-05 ( -52.69%) displ. norm : 0.1339386 α lambda -0.9002363E-05 maximum displ.: 0.0707776 α in ANC's #2, #5, #15, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -154.2692977 -0.154269E+03 0.235E-02 0.03 0.0 T 2 -154.2690629 0.234743E-03 0.426E-02 0.02 1.0 T 3 -154.2688658 0.197166E-03 0.573E-02 0.04 1.0 T 4 -154.2692947 -0.428981E-03 0.160E-02 0.03 1.0 T 5 -154.2692992 -0.450854E-05 0.569E-03 0.03 1.9 T 6 -154.2693001 -0.862376E-06 0.279E-03 0.03 3.8 T 7 -154.2693005 -0.348003E-06 0.738E-04 0.03 14.3 T 8 -154.2693005 -0.743711E-08 0.508E-04 0.03 20.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.4208374 Eh change -0.1015212E-04 Eh gradient norm : 0.0008631 Eh/α predicted -0.4538744E-05 ( -55.29%) displ. norm : 0.1627104 α lambda -0.1097653E-04 maximum displ.: 0.0881078 α in ANC's #2, #5, #11, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -154.2694184 -0.154269E+03 0.295E-02 0.03 0.0 T 2 -154.2690134 0.404978E-03 0.617E-02 0.04 1.0 T 3 -154.2686104 0.403005E-03 0.765E-02 0.02 1.0 T 4 -154.2693572 -0.746804E-03 0.282E-02 0.03 1.0 T 5 -154.2694186 -0.614420E-04 0.184E-02 0.03 1.0 T 6 -154.2694233 -0.463330E-05 0.308E-03 0.03 3.4 T 7 -154.2694234 -0.150951E-06 0.154E-03 0.03 6.9 T 8 -154.2694236 -0.185870E-06 0.577E-04 0.03 18.3 T 9 -154.2694236 -0.238254E-08 0.255E-04 0.03 41.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4208494 Eh change -0.1201573E-04 Eh gradient norm : 0.0007177 Eh/α predicted -0.5557301E-05 ( -53.75%) displ. norm : 0.1580829 α lambda -0.9846818E-05 maximum displ.: 0.0882126 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -154.2695831 -0.154270E+03 0.307E-02 0.03 0.0 T 2 -154.2685512 0.103196E-02 0.958E-02 0.05 1.0 T 3 -154.2689412 -0.390017E-03 0.686E-02 0.02 1.0 T 4 -154.2695432 -0.602059E-03 0.262E-02 0.03 1.0 T 5 -154.2695927 -0.494380E-04 0.183E-02 0.03 1.0 T 6 -154.2695952 -0.249609E-05 0.275E-03 0.03 3.8 T 7 -154.2695954 -0.196637E-06 0.114E-03 0.03 9.2 T 8 -154.2695954 -0.630373E-07 0.440E-04 0.03 24.0 T 9 -154.2695954 -0.161106E-08 0.253E-04 0.03 41.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.039 sec * total energy : -152.4208594 Eh change -0.9955904E-05 Eh gradient norm : 0.0008919 Eh/α predicted -0.4980509E-05 ( -49.97%) displ. norm : 0.1281900 α lambda -0.6921272E-05 maximum displ.: 0.0738433 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -154.2698411 -0.154270E+03 0.218E-02 0.03 0.0 T 2 -154.2692925 0.548621E-03 0.678E-02 0.04 1.0 T 3 -154.2696291 -0.336602E-03 0.406E-02 0.02 1.0 T 4 -154.2698159 -0.186738E-03 0.222E-02 0.03 1.0 T 5 -154.2698442 -0.283811E-04 0.121E-02 0.03 1.0 T 6 -154.2698476 -0.334467E-05 0.256E-03 0.03 4.1 T 7 -154.2698476 -0.122626E-07 0.782E-04 0.03 13.5 T 8 -154.2698476 -0.428341E-07 0.280E-04 0.03 37.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -152.4208671 Eh change -0.7758709E-05 Eh gradient norm : 0.0006889 Eh/α predicted -0.3487197E-05 ( -55.05%) displ. norm : 0.1588255 α lambda -0.7513043E-05 maximum displ.: 0.0916753 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -154.2697518 -0.154270E+03 0.249E-02 0.03 0.0 T 2 -154.2695707 0.181112E-03 0.462E-02 0.03 1.0 T 3 -154.2692046 0.366039E-03 0.630E-02 0.02 1.0 T 4 -154.2696604 -0.455750E-03 0.306E-02 0.03 1.0 T 5 -154.2697526 -0.921698E-04 0.133E-02 0.03 1.0 T 6 -154.2697546 -0.203201E-05 0.239E-03 0.03 4.4 T 7 -154.2697546 -0.233564E-07 0.856E-04 0.03 12.3 T 8 -154.2697547 -0.520263E-07 0.339E-04 0.03 31.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.039 sec * total energy : -152.4208764 Eh change -0.9296841E-05 Eh gradient norm : 0.0006573 Eh/α predicted -0.3802410E-05 ( -59.10%) displ. norm : 0.2282422 α lambda -0.1120393E-04 maximum displ.: 0.1322416 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -154.2696118 -0.154270E+03 0.321E-02 0.03 0.0 T 2 -154.2696097 0.209585E-05 0.298E-02 0.03 1.0 T 3 -154.2696092 0.575855E-06 0.243E-02 0.03 1.0 T 4 -154.2694694 0.139797E-03 0.377E-02 0.03 1.0 T 5 -154.2693604 0.109001E-03 0.423E-02 0.02 1.0 T 6 -154.2696130 -0.252676E-03 0.224E-03 0.03 4.7 T 7 -154.2696131 -0.924733E-07 0.906E-04 0.03 11.6 T 8 -154.2696132 -0.278541E-07 0.433E-04 0.03 24.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.039 sec * total energy : -152.4208906 Eh change -0.1417640E-04 Eh gradient norm : 0.0009278 Eh/α predicted -0.5735009E-05 ( -59.55%) displ. norm : 0.3619451 α lambda -0.1678632E-04 maximum displ.: 0.2097396 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -154.2686926 -0.154269E+03 0.505E-02 0.03 0.0 T 2 -154.2683912 0.301410E-03 0.593E-02 0.02 1.0 T 3 -154.2655706 0.282051E-02 0.149E-01 0.06 1.0 T 4 -154.2686625 -0.309185E-02 0.382E-02 0.02 1.0 T 5 -154.2686952 -0.326742E-04 0.175E-02 0.03 1.0 T 6 -154.2686951 0.753942E-07 0.498E-03 0.03 2.1 T 7 -154.2686975 -0.236829E-05 0.227E-03 0.03 4.6 T 8 -154.2686979 -0.420287E-06 0.104E-03 0.03 10.1 T 9 -154.2686979 -0.549275E-07 0.467E-04 0.03 22.6 T 10 -154.2686979 -0.458212E-08 0.391E-04 0.03 26.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.4209103 Eh change -0.1969268E-04 Eh gradient norm : 0.0020020 Eh/α predicted -0.8886844E-05 ( -54.87%) displ. norm : 0.2405901 α lambda -0.2190175E-04 maximum displ.: 0.1419187 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -154.2689264 -0.154269E+03 0.315E-02 0.03 0.0 T 2 -154.2682789 0.647454E-03 0.707E-02 0.02 1.0 T 3 -154.2682190 0.599230E-04 0.742E-02 0.04 1.0 T 4 -154.2689314 -0.712420E-03 0.182E-02 0.03 1.0 T 5 -154.2689294 0.200062E-05 0.840E-03 0.03 1.3 T 6 -154.2689330 -0.364794E-05 0.299E-03 0.03 3.5 T 7 -154.2689331 -0.999552E-07 0.907E-04 0.03 11.6 T 8 -154.2689332 -0.451877E-07 0.502E-04 0.03 21.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.4209276 Eh change -0.1727728E-04 Eh gradient norm : 0.0015918 Eh/α predicted -0.1158684E-04 ( -32.94%) displ. norm : 0.4900259 α lambda -0.2508009E-04 maximum displ.: 0.2891101 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -154.2677424 -0.154268E+03 0.682E-02 0.03 0.0 T 2 -154.2644405 0.330192E-02 0.159E-01 0.02 1.0 T 3 -154.2649760 -0.535476E-03 0.149E-01 0.06 1.0 T 4 -154.2677646 -0.278864E-02 0.393E-02 0.03 1.0 T 5 -154.2677414 0.232186E-04 0.214E-02 0.03 1.0 T 6 -154.2677744 -0.330486E-04 0.775E-03 0.03 1.4 T 7 -154.2677760 -0.151634E-05 0.242E-03 0.03 4.4 T 8 -154.2677764 -0.425165E-06 0.114E-03 0.03 9.3 T 9 -154.2677764 -0.843835E-08 0.616E-04 0.03 17.1 T 10 -154.2677764 -0.190428E-08 0.519E-04 0.03 20.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.039 sec * total energy : -152.4209510 Eh change -0.2340012E-04 Eh gradient norm : 0.0024767 Eh/α predicted -0.1387886E-04 ( -40.69%) displ. norm : 0.1712198 α lambda -0.2935169E-04 maximum displ.: 0.1022259 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -154.2690556 -0.154269E+03 0.244E-02 0.03 0.0 T 2 -154.2674225 0.163307E-02 0.110E-01 0.02 1.0 T 3 -154.2689315 -0.150903E-02 0.357E-02 0.03 1.0 T 4 -154.2690674 -0.135918E-03 0.152E-02 0.03 1.0 T 5 -154.2690556 0.118367E-04 0.173E-02 0.03 1.0 T 6 -154.2690710 -0.153637E-04 0.324E-03 0.03 3.3 T 7 -154.2690711 -0.167380E-06 0.946E-04 0.03 11.1 T 8 -154.2690711 -0.882753E-08 0.391E-04 0.03 27.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.4209703 Eh change -0.1930157E-04 Eh gradient norm : 0.0009441 Eh/α predicted -0.1510804E-04 ( -21.73%) displ. norm : 0.3188149 α lambda -0.2006477E-04 maximum displ.: 0.1897515 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -154.2694248 -0.154269E+03 0.423E-02 0.03 0.0 T 2 -154.2682578 0.116703E-02 0.969E-02 0.02 1.0 T 3 -154.2681485 0.109256E-03 0.993E-02 0.05 1.0 T 4 -154.2694312 -0.128271E-02 0.245E-02 0.03 1.0 T 5 -154.2694087 0.225420E-04 0.241E-02 0.03 1.0 T 6 -154.2694370 -0.283487E-04 0.576E-03 0.03 1.8 T 7 -154.2694374 -0.365129E-06 0.192E-03 0.03 5.5 T 8 -154.2694376 -0.255235E-06 0.742E-04 0.03 14.2 T 9 -154.2694376 -0.296265E-08 0.384E-04 0.03 27.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.039 sec * total energy : -152.4209892 Eh change -0.1895312E-04 Eh gradient norm : 0.0011555 Eh/α predicted -0.1048956E-04 ( -44.66%) displ. norm : 0.1504409 α lambda -0.1460313E-04 maximum displ.: 0.0836732 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -154.2697742 -0.154270E+03 0.214E-02 0.03 0.0 T 2 -154.2697713 0.285949E-05 0.191E-02 0.03 1.0 T 3 -154.2696992 0.721261E-04 0.253E-02 0.03 1.0 T 4 -154.2693647 0.334477E-03 0.551E-02 0.02 1.0 T 5 -154.2697745 -0.409760E-03 0.770E-03 0.03 1.4 T 6 -154.2697748 -0.276850E-06 0.238E-03 0.03 4.4 T 7 -154.2697751 -0.320956E-06 0.106E-03 0.03 10.0 T 8 -154.2697751 -0.189324E-07 0.490E-04 0.03 21.5 T 9 -154.2697751 -0.233152E-08 0.227E-04 0.03 46.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.039 sec * total energy : -152.4210037 Eh change -0.1452281E-04 Eh gradient norm : 0.0016411 Eh/α predicted -0.7375687E-05 ( -49.21%) displ. norm : 0.1501727 α lambda 0.1622775E-05 maximum displ.: 0.0835235 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -154.2699377 -0.154270E+03 0.214E-02 0.03 0.0 T 2 -154.2699370 0.612102E-06 0.189E-02 0.03 1.0 T 3 -154.2699307 0.635177E-05 0.141E-02 0.03 1.0 T 4 -154.2692775 0.653182E-03 0.678E-02 0.02 1.0 T 5 -154.2699364 -0.658878E-03 0.956E-03 0.03 1.1 T 6 -154.2699384 -0.200506E-05 0.223E-03 0.03 4.7 T 7 -154.2699385 -0.125789E-06 0.103E-03 0.03 10.2 T 8 -154.2699385 -0.128336E-07 0.481E-04 0.03 21.9 T 9 -154.2699385 -0.266382E-08 0.225E-04 0.03 46.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.038 sec * total energy : -152.4210031 Eh change 0.6065186E-06 Eh gradient norm : 0.0036515 Eh/α predicted 0.8195152E-06 ( 35.12%) displ. norm : 0.0214738 α lambda -0.1427901E-04 maximum displ.: 0.0092950 α in ANC's #5, #13, #9, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -154.2698500 -0.154270E+03 0.743E-03 0.03 0.0 T 2 -154.2694241 0.425927E-03 0.546E-02 0.04 1.0 T 3 -154.2698542 -0.430088E-03 0.454E-03 0.03 2.3 T 4 -154.2698542 -0.199982E-07 0.285E-03 0.03 3.7 T 5 -154.2698540 0.210151E-06 0.417E-03 0.03 2.5 T 6 -154.2698544 -0.405469E-06 0.120E-03 0.03 8.8 T 7 -154.2698544 -0.111486E-07 0.469E-04 0.03 22.5 T 8 -154.2698544 -0.109750E-07 0.164E-04 0.03 64.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.4210141 Eh change -0.1100243E-04 Eh gradient norm : 0.0017819 Eh/α predicted -0.7147651E-05 ( -35.04%) displ. norm : 0.0793817 α lambda -0.1610755E-04 maximum displ.: 0.0358499 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -154.2693822 -0.154269E+03 0.188E-02 0.03 0.0 T 2 -154.2675042 0.187794E-02 0.114E-01 0.05 1.0 T 3 -154.2693976 -0.189337E-02 0.147E-02 0.03 1.0 T 4 -154.2694025 -0.489567E-05 0.755E-03 0.03 1.4 T 5 -154.2694034 -0.858737E-06 0.364E-03 0.03 2.9 T 6 -154.2694036 -0.203776E-06 0.168E-03 0.03 6.3 T 7 -154.2694036 0.674851E-08 0.129E-03 0.03 8.2 T 8 -154.2694036 -0.411253E-07 0.282E-04 0.03 37.4 T 9 -154.2694036 -0.615245E-09 0.180E-04 0.03 58.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.4210262 Eh change -0.1209801E-04 Eh gradient norm : 0.0015894 Eh/α predicted -0.8080144E-05 ( -33.21%) displ. norm : 0.0639000 α lambda -0.6679023E-05 maximum displ.: 0.0365293 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -154.2697339 -0.154270E+03 0.882E-03 0.03 0.0 T 2 -154.2697090 0.248834E-04 0.168E-02 0.03 1.0 T 3 -154.2696540 0.550260E-04 0.240E-02 0.03 1.0 T 4 -154.2697290 -0.749452E-04 0.794E-03 0.03 1.3 T 5 -154.2697339 -0.494810E-05 0.454E-03 0.03 2.3 T 6 -154.2697343 -0.372001E-06 0.550E-04 0.03 19.1 T 7 -154.2697343 -0.743242E-08 0.286E-04 0.03 36.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.039 sec * total energy : -152.4210350 Eh change -0.8746105E-05 Eh gradient norm : 0.0013617 Eh/α predicted -0.3347631E-05 ( -61.72%) displ. norm : 0.2186028 α lambda -0.1926510E-04 maximum displ.: 0.1215816 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -154.2694222 -0.154269E+03 0.315E-02 0.03 0.0 T 2 -154.2694086 0.135947E-04 0.364E-02 0.03 1.0 T 3 -154.2692577 0.150912E-03 0.374E-02 0.02 1.0 T 4 -154.2686364 0.621299E-03 0.773E-02 0.04 1.0 T 5 -154.2694203 -0.783849E-03 0.174E-02 0.03 1.0 T 6 -154.2694237 -0.338810E-05 0.200E-03 0.03 5.3 T 7 -154.2694238 -0.181795E-06 0.109E-03 0.03 9.7 T 8 -154.2694239 -0.614567E-07 0.506E-04 0.03 20.8 T 9 -154.2694239 -0.100175E-08 0.456E-04 0.03 23.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.039 sec * total energy : -152.4210537 Eh change -0.1877185E-04 Eh gradient norm : 0.0014375 Eh/α predicted -0.9841749E-05 ( -47.57%) displ. norm : 0.2091636 α lambda -0.1204332E-04 maximum displ.: 0.1210737 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -154.2700146 -0.154270E+03 0.262E-02 0.03 0.0 T 2 -154.2699829 0.316555E-04 0.331E-02 0.03 1.0 T 3 -154.2696631 0.319773E-03 0.524E-02 0.04 1.0 T 4 -154.2698426 -0.179453E-03 0.369E-02 0.02 1.0 T 5 -154.2700118 -0.169188E-03 0.134E-02 0.03 1.0 T 6 -154.2700161 -0.426580E-05 0.183E-03 0.03 5.7 T 7 -154.2700161 -0.405652E-07 0.874E-04 0.03 12.1 T 8 -154.2700161 -0.289612E-07 0.315E-04 0.03 33.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.039 sec * total energy : -152.4210662 Eh change -0.1242555E-04 Eh gradient norm : 0.0012017 Eh/α predicted -0.6142274E-05 ( -50.57%) displ. norm : 0.2105860 α lambda 0.1325837E-05 maximum displ.: 0.1218976 α in ANC's #1, #2, #6, ... * RMSD in coord.: 0.3868508 α energy gain -0.3332657E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0003697659879102E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010061 0.010245 0.010297 0.010342 0.010546 0.010670 0.010820 0.010920 0.011195 0.011368 0.011798 Highest eigenvalues 2.106618 2.134335 2.135464 2.159734 2.164533 2.176819 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -154.2703574 -0.154270E+03 0.264E-02 0.03 0.0 T 2 -154.2703498 0.762414E-05 0.307E-02 0.03 1.0 T 3 -154.2702730 0.768010E-04 0.299E-02 0.03 1.0 T 4 -154.2696767 0.596255E-03 0.694E-02 0.02 1.0 T 5 -154.2703514 -0.674683E-03 0.149E-02 0.03 1.0 T 6 -154.2703587 -0.726655E-05 0.186E-03 0.03 5.7 T 7 -154.2703587 -0.790473E-07 0.849E-04 0.03 12.4 T 8 -154.2703588 -0.211754E-07 0.322E-04 0.03 32.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.039 sec * total energy : -152.4210677 Eh change -0.1547966E-05 Eh gradient norm : 0.0023775 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0187602 α lambda -0.1765415E-04 maximum displ.: 0.0060182 α in ANC's #1, #18, #21, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -154.2697724 -0.154270E+03 0.808E-03 0.03 0.0 T 2 -154.2697645 0.790918E-05 0.104E-02 0.03 1.0 T 3 -154.2696760 0.885509E-04 0.262E-02 0.02 1.0 T 4 -154.2697718 -0.957911E-04 0.483E-03 0.03 2.2 T 5 -154.2697727 -0.968575E-06 0.169E-03 0.03 6.2 T 6 -154.2697727 0.225339E-08 0.991E-04 0.03 10.6 T 7 -154.2697728 -0.331181E-07 0.534E-04 0.03 19.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -152.4210775 Eh change -0.9740754E-05 Eh gradient norm : 0.0006725 Eh/α predicted -0.8859388E-05 ( -9.05%) displ. norm : 0.0280189 α lambda -0.4524199E-05 maximum displ.: 0.0124603 α in ANC's #1, #13, #18, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -154.2694824 -0.154269E+03 0.528E-03 0.03 0.0 T 2 -154.2694703 0.121096E-04 0.126E-02 0.03 1.0 T 3 -154.2694599 0.104169E-04 0.128E-02 0.03 1.0 T 4 -154.2694799 -0.199929E-04 0.520E-03 0.03 2.0 T 5 -154.2694826 -0.270817E-05 0.239E-03 0.03 4.4 T 6 -154.2694827 -0.653727E-07 0.946E-04 0.03 11.1 T 7 -154.2694827 -0.152663E-07 0.201E-04 0.03 52.4 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.038 sec * total energy : -152.4210821 Eh change -0.4663537E-05 Eh gradient norm : 0.0007883 Eh/α predicted -0.2265736E-05 ( -51.42%) displ. norm : 0.0564897 α lambda -0.5861477E-05 maximum displ.: 0.0259585 α in ANC's #1, #13, #18, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 95 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0367745 Eh -23.0763 kcal/mol total RMSD : 1.8126039 a0 0.9592 Å total power (kW/mol): -1.0163301 (step) -6.4538 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 14.960 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.678 sec ( 4.533%) ANC generation ... 0 min, 0.040 sec ( 0.268%) coordinate transformation ... 0 min, 0.006 sec ( 0.038%) single point calculation ... 0 min, 14.029 sec ( 93.775%) optimization log ... 0 min, 0.044 sec ( 0.292%) hessian update ... 0 min, 0.008 sec ( 0.054%) rational function ... 0 min, 0.034 sec ( 0.229%) ================ final structure: ================ 90 xtb: 6.5.1 (b24c23e) N -1.59007260604871 0.88436977661751 5.83619377137325 Mo -2.86589044018587 2.29278257647386 5.85198286812551 N -4.14371396971290 1.96957395437742 7.24997171370966 C -3.74971909413342 2.06008051733112 8.63772405470473 C -2.22966633291232 1.90429483823569 8.69701548790854 N -1.61491683007078 2.68665736140776 7.60379009406390 C -0.26267521991704 2.17970701756013 7.31829314850085 C -0.37894695564659 0.82477914542338 6.60577251537634 C -1.56328377768814 4.12272868553699 7.97118591101534 C -1.94552330253953 4.95574130070158 6.73940240489980 N -2.93447505559775 4.16272018498742 6.05647358142766 H 0.50117214976712 0.65909630702189 5.96648494884303 H -0.41305418337825 -0.00638302636725 7.32982371238723 H 0.21928236701159 2.89980432543870 6.65150514065688 H 0.32432539854743 2.09032859661728 8.24036792162973 H -2.34380494162544 5.93183464579770 7.04331198457376 H -1.07365682555172 5.13736978991872 6.09376213684002 H -2.30807413286241 4.30617081685591 8.74883376242303 H -0.57646158841841 4.39074104264929 8.36048548459951 H -4.21075168326139 1.26488583773354 9.23635787265771 H -4.07329177524070 3.02833172180168 9.05774603054106 H -2.00983612008640 0.84853290807382 8.52409237612635 H -1.82463840636141 2.20976130171433 9.66852915534624 C -4.14560077086561 -5.34153833720895 1.48166304049208 C -3.25459478179582 -4.17052114352229 1.77404511053039 O -2.04109911474292 -4.26138110307928 1.78750808301835 C -3.93198091450108 -2.88833294589909 2.10531562888676 C -5.19977633159654 -2.55094881796122 1.62537513786537 C -5.76436325024336 -1.33808453466261 1.98618023164030 C -5.07843181496151 -0.48865607329243 2.82148677236971 F -5.68246061858184 0.68278308166321 3.18297498456631 C -3.80040239055920 -0.78212036371401 3.33965970575213 C -3.13619803268639 0.10150705479044 4.24335946169792 O -3.57793994828673 1.26364068070012 4.54697410885351 C -1.89764165029982 -0.27211448171912 5.03366567269838 C -3.25340215858710 -2.01335560929611 2.93834091417818 C -5.66464610154426 10.38554480366570 0.69150708302743 C -4.72929078690260 9.34212735144613 1.24685506133774 O -3.58518290478320 9.23225831805095 0.83096854802418 C -5.25441800995300 8.46053208585865 2.31101396882999 C -6.55391496729265 8.57932502890258 2.84031714819667 C -6.97093672247472 7.69678035248918 3.82277814669698 C -6.11951725973972 6.72335423798404 4.29402565849886 F -6.61322317777089 5.86339857338974 5.23254497464664 C -4.79692361312294 6.57589446158198 3.81561805815673 C -3.82881487499425 5.60237467783315 4.26391622695512 O -2.76705898884812 5.39738053587147 3.64149418590230 C -4.10165742341368 4.80015544869431 5.54127639464827 C -4.41952119464281 7.47131754320129 2.80228564287462 C -7.85924373238203 -4.95140185185006 3.68187312587126 C -6.76239567989689 -4.12900853992582 4.30846870925793 O -5.60356112243942 -4.52663118799727 4.32170767521909 C -7.14282689137238 -2.83540252377833 4.90287870400452 C -8.45641446214223 -2.33122413476706 4.87303598655589 C -8.73364789532333 -1.10793504341257 5.45257025490836 C -7.72730359492203 -0.37608802125275 6.04930693216046 F -8.07670716719064 0.80722302954903 6.62208371433272 C -6.39627996406757 -0.83258288344760 6.09753187511701 C -5.25893964845246 -0.10058577296280 6.65958507835762 O -4.16164071361334 -0.62722032527098 6.81168655983579 C -5.42914747640516 1.37788770701657 7.00928240789346 C -6.15320068989522 -2.07845219072118 5.51619172347173 H -3.54530825054630 -6.23687670653271 1.34143614149366 H -4.81544883543655 -5.46794294323115 2.33112095386949 H -4.74065502652245 -5.15934168878652 0.59035339069280 H -5.73879757903625 -3.20899537441005 0.96592935449173 H -6.74136539071329 -1.04742940128875 1.63146924027132 H -1.05588812138769 -0.53787093179506 4.37211657905796 H -2.11702332757843 -1.14094898153280 5.67193376041334 H -2.27912324514802 -2.30602693203733 3.29579134850375 H -5.95231358128423 11.07942385872149 1.47849564385518 H -6.56134558548501 9.91325556481337 0.29755163071427 H -5.16202664171198 10.93116078604740 -0.10334125820766 H -7.23206631102435 9.33797490133270 2.49168126947496 H -7.96910461840402 7.75246918082755 4.22997991227983 H -4.57896221499491 5.44458222922705 6.29673667666906 H -4.80990711846818 3.98695285063549 5.26843656770108 H -3.42073356722044 7.38341954768169 2.39825275477234 H -8.62851925878474 -5.17051093487019 4.41876217982248 H -7.44380576640394 -5.88440410734841 3.30902106859868 H -8.31143769644344 -4.40301805235515 2.85881803100203 H -9.25332261551137 -2.88261857269179 4.40521221037260 H -9.73475747606490 -0.70442043115151 5.44910493025331 H -6.09605612133222 1.47104566941137 7.87624952536905 H -5.91761460809333 1.87654192560006 6.16065284338372 H -5.14299059639937 -2.46258437804558 5.53436707462850 N -1.40837511531122 2.97006188745059 3.97078419841143 H -0.40041924861881 3.06783926142425 4.04653187388540 H -1.79917648926915 3.90506576801415 3.78396753226042 H -1.58887942547337 2.40422829205385 3.14426779064256 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9004 N1-C8=1.4362 N1-C35=1.4409 Mo2-N1=1.9004 Mo2-N3=1.9214 Mo2-N6=2.1884 Mo2-N11=1.8823 Mo2-C33=2.7317 Mo2-O34=1.8081 Mo2-C35=2.8611 Mo2-C48=2.8126 Mo2-N87=2.4743 N3-Mo2=1.9214 N3-C4=1.4454 N3-C61=1.4354 C4-N3=1.4454 C4-C5=1.5292 C4-H20=1.0969 C4-H21=1.1039 C5-C4=1.5292 C5-N6=1.4782 C5-H22=1.0922 C5-H23=1.0960 N6-Mo2=2.1884 N6-C5=1.4782 N6-C7=1.4721 N6-C9=1.4832 C7-N6=1.4721 C7-C8=1.5353 C7-H14=1.0934 C7-H15=1.0967 C8-N1=1.4362 C8-C7=1.5353 C8-H12=1.1003 C8-H13=1.1028 C9-N6=1.4832 C9-C10=1.5354 C9-H18=1.0923 C9-H19=1.0942 C10-C9=1.5354 C10-N11=1.4399 C10-H16=1.0972 C10-H17=1.1000 N11-Mo2=1.8823 N11-C10=1.4399 N11-C48=1.4262 H12-C8=1.1003 H13-C8=1.1028 H14-C7=1.0934 H15-C7=1.0967 H16-C10=1.0972 H17-C10=1.1000 H18-C9=1.0923 H19-C9=1.0942 H20-C4=1.0969 H21-C4=1.1039 H22-C5=1.0922 H23-C5=1.0960 C24-C25=1.5002 C24-H63=1.0870 C24-H64=1.0892 C24-H65=1.0871 C25-C24=1.5002 C25-O26=1.2170 C25-C27=1.4875 O26-C25=1.2170 C27-C25=1.4875 C27-C28=1.3970 C27-C36=1.3856 C28-C27=1.3970 C28-C29=1.3856 C28-H66=1.0763 C29-C28=1.3856 C29-C30=1.3747 C29-H67=1.0793 C30-C29=1.3747 C30-F31=1.3667 C30-C32=1.4100 F31-C30=1.3667 C32-C30=1.4100 C32-C33=1.4278 C32-C36=1.4058 C33-Mo2=2.7317 C33-C32=1.4278 C33-O34=1.2798 C33-C35=1.5160 O34-Mo2=1.8081 O34-C33=1.2798 C35-N1=1.4409 C35-Mo2=2.8611 C35-C33=1.5160 C35-H68=1.1031 C35-H69=1.1002 C36-C27=1.3856 C36-C32=1.4058 C36-H70=1.0783 C37-C38=1.5073 C37-H71=1.0879 C37-H72=1.0873 C37-H73=1.0872 C38-C37=1.5073 C38-O39=1.2223 C38-C40=1.4783 O39-C38=1.2223 C40-C38=1.4783 C40-C41=1.4082 C40-C49=1.3845 C41-C40=1.4082 C41-C42=1.3849 C41-H74=1.0756 C42-C41=1.3849 C42-C43=1.3764 C42-H75=1.0795 C43-C42=1.3764 C43-F44=1.3653 C43-C45=1.4142 F44-C43=1.3653 C45-C43=1.4142 C45-C46=1.4443 C45-C49=1.4039 C46-C45=1.4443 C46-O47=1.2477 C46-C48=1.5329 O47-C46=1.2477 C48-Mo2=2.8126 C48-N11=1.4262 C48-C46=1.5329 C48-H76=1.1017 C48-H77=1.1124 C49-C40=1.3845 C49-C45=1.4039 C49-H78=1.0810 C50-C51=1.5073 C50-H79=1.0876 C50-H80=1.0872 C50-H81=1.0875 C51-C50=1.5073 C51-O52=1.2252 C51-C53=1.4736 O52-C51=1.2252 C53-C51=1.4736 C53-C54=1.4073 C53-C62=1.3887 C54-C53=1.4073 C54-C55=1.3817 C54-H82=1.0761 C55-C54=1.3817 C55-C56=1.3800 C55-H83=1.0794 C56-C55=1.3800 C56-F57=1.3603 C56-C58=1.4080 F57-C56=1.3603 C58-C56=1.4080 C58-C59=1.4647 C58-C62=1.3961 C59-C58=1.4647 C59-O60=1.2266 C59-C61=1.5288 O60-C59=1.2266 C61-N3=1.4354 C61-C59=1.5288 C61-H84=1.0978 C61-H85=1.0988 C62-C53=1.3887 C62-C58=1.3961 C62-H86=1.0809 H63-C24=1.0870 H64-C24=1.0892 H65-C24=1.0871 H66-C28=1.0763 H67-C29=1.0793 H68-C35=1.1031 H69-C35=1.1002 H70-C36=1.0783 H71-C37=1.0879 H72-C37=1.0873 H73-C37=1.0872 H74-C41=1.0756 H75-C42=1.0795 H76-C48=1.1017 H77-C48=1.1124 H78-C49=1.0810 H79-C50=1.0876 H80-C50=1.0872 H81-C50=1.0875 H82-C54=1.0761 H83-C55=1.0794 H84-C61=1.0978 H85-C61=1.0988 H86-C62=1.0809 N87-Mo2=2.4743 N87-H88=1.0155 N87-H89=1.0305 N87-H90=1.0178 H88-N87=1.0155 H89-N87=1.0305 H90-N87=1.0178 C H Rav=1.0910 sigma=0.0093 Rmin=1.0756 Rmax=1.1124 36 C C Rav=1.4412 sigma=0.0571 Rmin=1.3747 Rmax=1.5354 33 N H Rav=1.0213 sigma=0.0066 Rmin=1.0155 Rmax=1.0305 3 N C Rav=1.4508 sigma=0.0199 Rmin=1.4262 Rmax=1.4832 9 O C Rav=1.2364 sigma=0.0216 Rmin=1.2170 Rmax=1.2798 6 F C Rav=1.3641 sigma=0.0027 Rmin=1.3603 Rmax=1.3667 3 Mo C Rav=2.8018 sigma=0.0534 Rmin=2.7317 Rmax=2.8611 3 Mo N Rav=2.0733 sigma=0.2295 Rmin=1.8823 Rmax=2.4743 5 Mo O Rav=1.8081 sigma=0.0000 Rmin=1.8081 Rmax=1.8081 1 selected bond angles (degree) -------------------- C8-N1-Mo2=126.33 C35-N1-Mo2=117.14 C35-N1-C8=116.43 N3-Mo2-N1=109.14 N6-Mo2-N1= 75.89 N6-Mo2-N3= 80.10 N11-Mo2-N1=139.60 N11-Mo2-N3= 93.66 N11-Mo2-N6= 75.82 C33-Mo2-N1= 57.80 C33-Mo2-N3=103.16 C33-Mo2-N6=132.25 C33-Mo2-N11=149.01 O34-Mo2-N1= 80.59 O34-Mo2-N3= 99.64 O34-Mo2-N6=154.87 O34-Mo2-N11=129.01 O34-Mo2-C33= 22.99 C35-Mo2-N1= 26.63 C35-Mo2-N3=106.40 C35-Mo2-N6=101.35 C35-Mo2-N11=159.06 C35-Mo2-C33= 31.35 C35-Mo2-O34= 54.31 C48-Mo2-N1=162.70 C48-Mo2-N3= 86.45 C48-Mo2-N6=100.32 C48-Mo2-N11= 27.17 C48-Mo2-C33=127.34 C48-Mo2-O34=104.75 C48-Mo2-C35=156.39 N87-Mo2-N1= 78.53 N87-Mo2-N3=172.31 N87-Mo2-N6=102.86 N87-Mo2-N11= 80.34 N87-Mo2-C33= 80.22 N87-Mo2-O34= 80.74 N87-Mo2-C35= 80.13 N87-Mo2-C48= 86.03 C4-N3-Mo2=120.45 C61-N3-Mo2=122.88 C61-N3-C4=115.52 C5-C4-N3=107.57 H20-C4-N3=111.35 H20-C4-C5=108.83 H21-C4-N3=109.90 H21-C4-C5=111.47 H21-C4-H20=107.76 N6-C5-C4=109.32 H22-C5-C4=107.00 H22-C5-N6=108.11 H23-C5-C4=111.92 H23-C5-N6=110.75 H23-C5-H22=109.60 C5-N6-Mo2=105.01 C7-N6-Mo2=107.93 C7-N6-C5=110.07 C9-N6-Mo2=113.11 C9-N6-C5=110.10 C9-N6-C7=110.46 C8-C7-N6=108.93 H14-C7-N6=107.24 H14-C7-C8=109.37 H15-C7-N6=110.90 H15-C7-C8=111.03 H15-C7-H14=109.30 C7-C8-N1=106.02 H12-C8-N1=111.68 H12-C8-C7=110.00 H13-C8-N1=110.92 H13-C8-C7=111.27 H13-C8-H12=107.02 C10-C9-N6=108.54 H18-C9-N6=108.37 H18-C9-C10=108.08 H19-C9-N6=110.90 H19-C9-C10=112.15 H19-C9-H18=108.69 N11-C10-C9=104.64 H16-C10-C9=110.54 H16-C10-N11=111.84 H17-C10-C9=111.29 H17-C10-N11=110.91 H17-C10-H16=107.66 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=272.28 N3-Mo2-N1-C35= 88.55 N6-Mo2-N1-C8=346.32 N6-Mo2-N1-C35=162.59 N11-Mo2-N1-C8= 33.08 N11-Mo2-N1-C35=209.35 C33-Mo2-N1-C8=178.48 C33-Mo2-N1-C35=354.75 O34-Mo2-N1-C8=175.26 O34-Mo2-N1-C35=351.53 C35-Mo2-N1-C8=183.73 C48-Mo2-N1-C8= 65.62 C48-Mo2-N1-C35=241.89 N87-Mo2-N1-C8= 92.89 N87-Mo2-N1-C35=269.16 C4-N3-Mo2-N1= 68.78 C4-N3-Mo2-N6=357.60 C4-N3-Mo2-N11=282.68 C4-N3-Mo2-C33=128.90 C4-N3-Mo2-O34=152.09 C4-N3-Mo2-C35= 96.62 C4-N3-Mo2-C48=256.47 C4-N3-Mo2-N87=244.27 C61-N3-Mo2-N1=261.57 C61-N3-Mo2-N6=190.38 C61-N3-Mo2-N11=115.47 C61-N3-Mo2-C33=321.69 C61-N3-Mo2-O34=344.88 C61-N3-Mo2-C35=289.41 C61-N3-Mo2-C48= 89.25 C61-N3-Mo2-N87= 77.06 C5-C4-N3-Mo2=339.27 C5-C4-N3-C61=147.38 H20-C4-N3-Mo2=220.11 H20-C4-N3-C61= 28.23 H21-C4-N3-Mo2=100.79 H21-C4-N3-C61=268.90 N6-C5-C4-N3= 42.50 N6-C5-C4-H20=163.25 N6-C5-C4-H21=281.96 H22-C5-C4-N3=285.65 H22-C5-C4-H20= 46.40 H22-C5-C4-H21=165.11 H23-C5-C4-N3=165.58 H23-C5-C4-H20=286.33 H23-C5-C4-H21= 45.04 C5-N6-Mo2-N1=272.68 C5-N6-Mo2-N3= 25.45 C5-N6-Mo2-N11=121.82 C5-N6-Mo2-C33=286.61 C5-N6-Mo2-O34=293.83 C5-N6-Mo2-C35=280.54 C5-N6-Mo2-C48=109.96 C5-N6-Mo2-N87=198.21 C7-N6-Mo2-N1= 30.08 C7-N6-Mo2-N3=142.85 C7-N6-Mo2-N11=239.22 C7-N6-Mo2-C33= 44.01 C7-N6-Mo2-O34= 51.24 C7-N6-Mo2-C35= 37.94 C7-N6-Mo2-C48=227.36 C7-N6-Mo2-N87=315.61 C9-N6-Mo2-N1=152.59 C9-N6-Mo2-N3=265.36 C9-N6-Mo2-N11= 1.73 C9-N6-Mo2-C33=166.52 C9-N6-Mo2-O34=173.75 C9-N6-Mo2-C35=160.45 C9-N6-Mo2-C48=349.87 C9-N6-Mo2-N87= 78.12 Mo2-N6-C5-C4=317.00 Mo2-N6-C5-H22= 73.15 Mo2-N6-C5-H23=193.23 C7-N6-C5-C4=201.07 C7-N6-C5-H22=317.21 C7-N6-C5-H23= 77.29 C9-N6-C5-C4= 79.06 C9-N6-C5-H22=195.21 C9-N6-C5-H23=315.29 C8-C7-N6-Mo2=318.45 C8-C7-N6-C5= 72.53 C8-C7-N6-C9=194.33 H14-C7-N6-Mo2= 76.71 H14-C7-N6-C5=190.79 H14-C7-N6-C9=312.59 H15-C7-N6-Mo2=195.97 H15-C7-N6-C5=310.06 H15-C7-N6-C9= 71.85 C7-C8-N1-Mo2=354.32 C7-C8-N1-C35=178.03 H12-C8-N1-Mo2=234.52 H12-C8-N1-C35= 58.22 H13-C8-N1-Mo2=115.24 H13-C8-N1-C35=298.94 N1-C8-C7-N6= 31.59 N1-C8-C7-H14=274.67 N1-C8-C7-H15=153.98 H12-C8-C7-N6=152.48 H12-C8-C7-H14= 35.57 H12-C8-C7-H15=274.88 H13-C8-C7-N6=270.90 H13-C8-C7-H14=153.99 H13-C8-C7-H15= 33.30 C10-C9-N6-Mo2=338.55 C10-C9-N6-C5=221.42 C10-C9-N6-C7= 99.64 H18-C9-N6-Mo2= 95.70 H18-C9-N6-C5=338.56 H18-C9-N6-C7=216.79 H19-C9-N6-Mo2=214.93 H19-C9-N6-C5= 97.79 H19-C9-N6-C7=336.02 N11-C10-C9-N6= 34.61 N11-C10-C9-H18=277.28 N11-C10-C9-H19=157.48 H16-C10-C9-N6=155.18 H16-C10-C9-H18= 37.84 H16-C10-C9-H19=278.04 H17-C10-C9-N6=274.76 H17-C10-C9-H18=157.43 H17-C10-C9-H19= 37.63 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 249 : : # atomic orbitals 248 : : # shells 142 : : # electrons 271 : : 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 -154.2694827 -0.154269E+03 0.148E-04 0.03 0.0 T 2 -154.2694827 0.167142E-07 0.516E-04 0.03 20.4 T 3 -154.2694827 0.275310E-08 0.394E-04 0.03 26.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8295545 -22.5733 ... ... ... ... 130 2.0000 -0.3955878 -10.7645 131 2.0000 -0.3954578 -10.7610 132 2.0000 -0.3885778 -10.5737 133 2.0000 -0.3650745 -9.9342 134 2.0000 -0.3496114 -9.5134 135 2.0000 -0.3296417 -8.9700 136 0.6351 -0.2947239 -8.0198 (HOMO) 137 0.3649 -0.2936708 -7.9912 (LUMO) 138 0.0000 -0.2814724 -7.6593 139 0.0000 -0.2804132 -7.6304 140 0.0000 -0.2790735 -7.5940 141 -0.2710763 -7.3764 ... ... ... 248 1.6111896 43.8427 ------------------------------------------------------------- HL-Gap 0.0010531 Eh 0.0287 eV Fermi-level -0.3032578 Eh -8.2521 eV SCC (total) 0 d, 0 h, 0 min, 0.088 sec SCC setup ... 0 min, 0.002 sec ( 2.466%) Dispersion ... 0 min, 0.002 sec ( 2.191%) classical contributions ... 0 min, 0.000 sec ( 0.205%) integral evaluation ... 0 min, 0.010 sec ( 11.419%) iterations ... 0 min, 0.034 sec ( 38.593%) molecular gradient ... 0 min, 0.038 sec ( 43.708%) printout ... 0 min, 0.001 sec ( 1.363%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -152.421082104853 Eh :: :: total w/o Gsasa/hb -152.382552572243 Eh :: :: gradient norm 0.000781144396 Eh/a0 :: :: HOMO-LUMO gap 0.028657244721 eV :: ::.................................................:: :: SCC energy -154.269482666430 Eh :: :: -> isotropic ES 0.301263487505 Eh :: :: -> anisotropic ES -0.003323327398 Eh :: :: -> anisotropic XC 0.043241746903 Eh :: :: -> dispersion -0.129812250481 Eh :: :: -> Gsolv -0.076574411113 Eh :: :: -> Gelec -0.038044878504 Eh :: :: -> Gsasa -0.043053412481 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.844469359226 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000023 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00079 estimated CPU time 48.26 min estimated wall time 4.03 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -5.08 1.39 12.82 14.47 18.80 25.23 eigval : 32.00 34.00 35.12 42.48 44.15 54.87 eigval : 59.80 71.82 73.70 78.30 88.30 92.14 eigval : 96.34 106.16 107.46 112.10 119.39 132.21 eigval : 139.87 142.04 145.24 157.57 167.02 181.12 eigval : 188.52 194.95 199.92 202.32 203.81 207.58 eigval : 212.81 217.90 223.44 235.32 247.20 248.80 eigval : 268.14 270.10 273.75 279.66 281.97 288.07 eigval : 291.03 302.12 308.29 315.97 323.67 327.26 eigval : 328.55 330.78 334.29 343.22 362.41 379.68 eigval : 382.81 390.36 401.37 408.55 421.73 433.50 eigval : 449.15 451.42 454.43 457.37 459.11 460.06 eigval : 471.09 474.97 495.76 507.98 510.37 513.61 eigval : 522.20 532.69 539.84 546.17 549.92 561.04 eigval : 562.42 566.56 573.34 581.69 583.22 599.60 eigval : 605.37 610.74 621.21 640.34 646.63 650.74 eigval : 651.93 657.42 664.59 698.65 701.94 706.28 eigval : 775.44 781.70 785.32 786.25 794.06 798.64 eigval : 800.93 850.83 853.80 862.86 865.72 870.18 eigval : 884.91 887.31 887.70 893.02 895.15 897.65 eigval : 900.31 913.83 919.14 951.78 969.36 973.55 eigval : 977.65 980.91 984.38 985.10 986.83 995.39 eigval : 1004.52 1006.29 1010.46 1039.00 1043.02 1046.72 eigval : 1056.19 1069.46 1082.86 1089.41 1090.61 1100.12 eigval : 1105.74 1108.47 1110.84 1112.95 1116.42 1126.92 eigval : 1141.21 1154.37 1165.74 1177.90 1178.59 1181.12 eigval : 1185.18 1188.75 1190.12 1198.39 1204.21 1209.29 eigval : 1213.10 1220.23 1228.02 1228.40 1230.71 1232.89 eigval : 1234.69 1238.63 1241.96 1243.41 1254.97 1265.58 eigval : 1268.69 1273.90 1277.71 1300.37 1309.28 1316.19 eigval : 1318.72 1328.00 1333.43 1336.47 1340.41 1345.00 eigval : 1347.43 1351.17 1357.43 1358.11 1372.45 1376.56 eigval : 1385.14 1396.46 1421.39 1426.67 1432.28 1435.88 eigval : 1438.81 1440.63 1442.04 1445.49 1447.04 1450.72 eigval : 1452.05 1454.93 1457.35 1458.76 1458.83 1461.26 eigval : 1473.60 1475.72 1479.38 1490.87 1501.61 1529.51 eigval : 1533.56 1538.06 1539.04 1549.16 1566.45 1606.33 eigval : 1624.68 1657.31 1691.91 2724.33 2806.24 2820.39 eigval : 2822.36 2838.52 2854.87 2866.89 2869.68 2870.83 eigval : 2895.56 2908.25 2911.67 2919.84 2924.11 2945.45 eigval : 2960.80 2974.02 2980.36 3019.44 3023.58 3024.67 eigval : 3029.51 3030.50 3031.54 3050.05 3050.49 3051.94 eigval : 3087.04 3088.61 3095.92 3097.17 3098.48 3110.76 eigval : 3124.87 3128.46 3131.91 3144.02 3385.52 3414.68 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8295534 -22.5733 ... ... ... ... 124 2.0000 -0.4185232 -11.3886 125 2.0000 -0.4157874 -11.3142 126 2.0000 -0.4150205 -11.2933 127 2.0000 -0.4099999 -11.1567 128 2.0000 -0.4073990 -11.0859 129 2.0000 -0.3970875 -10.8053 130 2.0000 -0.3955884 -10.7645 131 2.0000 -0.3954572 -10.7609 132 2.0000 -0.3885791 -10.5738 133 2.0000 -0.3650757 -9.9342 134 2.0000 -0.3496121 -9.5134 135 2.0000 -0.3296425 -8.9700 136 0.6355 -0.2947259 -8.0199 (HOMO) 137 0.3644 -0.2936692 -7.9911 (LUMO) 138 0.0000 -0.2814719 -7.6592 139 0.0000 -0.2804126 -7.6304 140 0.0000 -0.2790746 -7.5940 141 -0.2710764 -7.3764 142 -0.2659756 -7.2376 143 -0.2236948 -6.0870 144 -0.2218162 -6.0359 145 -0.2179936 -5.9319 146 -0.2150110 -5.8507 147 -0.1859446 -5.0598 ... ... ... 248 1.6111875 43.8426 ------------------------------------------------------------- HL-Gap 0.0010566 Eh 0.0288 eV Fermi-level -0.3032584 Eh -8.2521 eV # Z covCN q C6AA α(0) 1 7 N 2.692 -0.236 26.176 7.599 2 42 Mo 6.217 0.607 357.373 38.881 3 7 N 2.681 -0.265 26.858 7.697 4 6 C 3.864 0.009 20.377 6.419 5 6 C 3.875 -0.030 21.061 6.525 6 7 N 3.543 -0.095 23.081 7.135 7 6 C 3.844 -0.030 21.077 6.531 8 6 C 3.826 -0.001 20.581 6.455 9 6 C 3.800 -0.031 21.124 6.544 10 6 C 3.844 0.007 20.425 6.429 11 7 N 2.686 -0.266 26.895 7.702 12 1 H 0.923 0.070 2.087 2.259 13 1 H 0.923 0.067 2.119 2.277 14 1 H 0.924 0.094 1.843 2.123 15 1 H 0.924 0.096 1.821 2.110 16 1 H 0.924 0.061 2.184 2.311 17 1 H 0.923 0.061 2.187 2.313 18 1 H 0.924 0.097 1.814 2.106 19 1 H 0.924 0.092 1.857 2.131 20 1 H 0.924 0.061 2.188 2.313 21 1 H 0.923 0.054 2.266 2.354 22 1 H 0.924 0.105 1.743 2.065 23 1 H 0.924 0.088 1.897 2.154 24 6 C 3.754 -0.143 23.320 6.886 25 6 C 2.820 0.243 22.947 7.849 26 8 O 0.857 -0.410 21.887 6.272 27 6 C 2.966 -0.012 28.320 8.729 28 6 C 2.923 -0.042 29.054 8.839 29 6 C 2.913 -0.052 29.292 8.875 30 6 C 2.790 0.152 24.693 8.140 31 9 F 0.786 -0.255 11.816 4.060 32 6 C 2.959 -0.024 28.599 8.772 33 6 C 3.181 0.125 24.854 8.138 34 8 O 1.661 -0.310 19.181 5.912 35 6 C 3.929 0.001 20.504 6.435 36 6 C 2.935 -0.038 28.950 8.824 37 6 C 3.753 -0.139 23.245 6.875 38 6 C 2.820 0.230 23.184 7.889 39 8 O 0.857 -0.431 22.317 6.334 40 6 C 2.963 -0.026 28.638 8.778 41 6 C 2.921 -0.048 29.192 8.860 42 6 C 2.912 -0.048 29.204 8.861 43 6 C 2.783 0.143 24.865 8.168 44 9 F 0.786 -0.260 11.870 4.070 45 6 C 2.959 -0.048 29.187 8.861 46 6 C 2.822 0.187 23.994 8.026 47 8 O 0.857 -0.480 23.342 6.478 48 6 C 3.977 0.015 20.252 6.394 49 6 C 2.939 -0.013 28.335 8.730 50 6 C 3.754 -0.141 23.269 6.878 51 6 C 2.820 0.226 23.248 7.900 52 8 O 0.857 -0.440 22.504 6.360 53 6 C 2.964 -0.026 28.638 8.778 54 6 C 2.922 -0.041 29.018 8.834 55 6 C 2.912 -0.047 29.166 8.856 56 6 C 2.785 0.153 24.677 8.137 57 9 F 0.786 -0.250 11.767 4.052 58 6 C 2.960 -0.041 29.027 8.837 59 6 C 2.823 0.213 23.493 7.942 60 8 O 0.858 -0.403 21.743 6.252 61 6 C 3.845 0.008 20.414 6.427 62 6 C 2.939 -0.009 28.248 8.717 63 1 H 0.925 0.067 2.117 2.275 64 1 H 0.925 0.092 1.855 2.130 65 1 H 0.925 0.079 1.987 2.205 66 1 H 0.926 0.059 2.209 2.324 67 1 H 0.926 0.058 2.224 2.332 68 1 H 0.923 0.057 2.234 2.338 69 1 H 0.923 0.086 1.917 2.165 70 1 H 0.926 0.059 2.210 2.325 71 1 H 0.925 0.076 2.020 2.223 72 1 H 0.925 0.074 2.046 2.237 73 1 H 0.925 0.065 2.146 2.291 74 1 H 0.926 0.061 2.182 2.310 75 1 H 0.926 0.061 2.184 2.311 76 1 H 0.923 0.060 2.202 2.321 77 1 H 0.923 0.078 2.001 2.212 78 1 H 0.926 0.067 2.114 2.273 79 1 H 0.925 0.075 2.034 2.230 80 1 H 0.925 0.066 2.128 2.281 81 1 H 0.925 0.076 2.021 2.223 82 1 H 0.926 0.068 2.105 2.269 83 1 H 0.926 0.066 2.131 2.283 84 1 H 0.924 0.061 2.183 2.311 85 1 H 0.923 0.056 2.242 2.342 86 1 H 0.926 0.069 2.102 2.267 87 7 N 3.175 -0.381 29.832 8.112 88 1 H 0.860 0.189 1.163 1.689 89 1 H 0.859 0.241 0.920 1.502 90 1 H 0.860 0.179 1.218 1.729 Mol. C6AA /au·bohr⁶ : 100276.937240 Mol. C8AA /au·bohr⁸ : 2701670.366357 Mol. α(0) /au : 495.967724 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 3.361 -- 2 Mo 1.095 8 C 1.009 35 C 1.008 2 42 Mo 6.684 -- 1 N 1.095 11 N 1.065 3 N 1.038 34 O 0.950 6 N 0.517 33 C 0.365 87 N 0.346 3 7 N 3.325 -- 2 Mo 1.038 61 C 1.018 4 C 1.000 4 6 C 3.984 -- 3 N 1.000 5 C 0.988 20 H 0.961 21 H 0.943 5 6 C 3.958 -- 4 C 0.988 23 H 0.962 6 N 0.955 22 H 0.942 6 7 N 3.530 -- 7 C 0.966 9 C 0.957 5 C 0.955 2 Mo 0.517 7 6 C 3.960 -- 8 C 0.983 6 N 0.966 15 H 0.960 14 H 0.950 8 6 C 3.981 -- 1 N 1.009 7 C 0.983 12 H 0.951 13 H 0.947 9 6 C 3.956 -- 10 C 0.983 19 H 0.963 6 N 0.957 18 H 0.953 10 6 C 3.982 -- 11 N 1.000 9 C 0.983 16 H 0.962 17 H 0.947 11 7 N 3.327 -- 2 Mo 1.065 48 C 1.022 10 C 1.000 12 1 H 0.994 -- 8 C 0.951 13 1 H 0.994 -- 8 C 0.947 14 1 H 0.991 -- 7 C 0.950 15 1 H 0.990 -- 7 C 0.960 16 1 H 0.995 -- 10 C 0.962 17 1 H 0.995 -- 10 C 0.947 18 1 H 0.990 -- 9 C 0.953 19 1 H 0.991 -- 9 C 0.963 20 1 H 0.996 -- 4 C 0.961 21 1 H 0.996 -- 4 C 0.943 22 1 H 0.989 -- 5 C 0.942 23 1 H 0.991 -- 5 C 0.962 24 6 C 3.991 -- 25 C 1.017 63 H 0.983 65 H 0.953 64 H 0.947 25 6 C 3.912 -- 26 O 1.796 27 C 1.018 24 C 1.017 26 8 O 2.025 -- 25 C 1.796 27 6 C 3.985 -- 36 C 1.430 28 C 1.353 25 C 1.018 28 6 C 3.902 -- 29 C 1.420 27 C 1.353 66 H 0.965 29 6 C 3.985 -- 30 C 1.437 28 C 1.420 67 H 0.965 30 6 C 3.861 -- 29 C 1.437 32 C 1.266 31 F 0.926 31 9 F 1.062 -- 30 C 0.926 32 6 C 3.983 -- 36 C 1.310 30 C 1.266 33 C 1.176 33 6 C 3.916 -- 34 O 1.277 32 C 1.176 35 C 0.962 2 Mo 0.365 34 8 O 2.446 -- 33 C 1.277 2 Mo 0.950 35 6 C 3.983 -- 1 N 1.008 33 C 0.962 68 H 0.939 69 H 0.924 36 6 C 3.984 -- 27 C 1.430 32 C 1.310 70 H 0.964 37 6 C 3.993 -- 38 C 1.009 73 H 0.984 72 H 0.961 71 H 0.958 38 6 C 3.890 -- 39 O 1.755 40 C 1.046 37 C 1.009 39 8 O 1.982 -- 38 C 1.755 40 6 C 3.966 -- 49 C 1.435 41 C 1.305 38 C 1.046 41 6 C 3.818 -- 42 C 1.427 40 C 1.305 74 H 0.966 42 6 C 3.986 -- 43 C 1.435 41 C 1.427 75 H 0.965 43 6 C 3.736 -- 42 C 1.435 45 C 1.247 44 F 0.927 44 9 F 1.038 -- 43 C 0.927 45 6 C 3.925 -- 49 C 1.336 43 C 1.247 46 C 1.136 46 6 C 3.767 -- 47 O 1.568 45 C 1.136 48 C 0.948 47 8 O 1.863 -- 46 C 1.568 48 6 C 3.983 -- 11 N 1.022 46 C 0.948 76 H 0.940 77 H 0.867 49 6 C 3.955 -- 40 C 1.435 45 C 1.336 78 H 0.961 50 6 C 3.993 -- 51 C 1.009 80 H 0.983 79 H 0.960 81 H 0.959 51 6 C 3.869 -- 52 O 1.730 53 C 1.055 50 C 1.009 52 8 O 1.957 -- 51 C 1.730 53 6 C 3.956 -- 62 C 1.411 54 C 1.310 51 C 1.055 54 6 C 3.855 -- 55 C 1.446 53 C 1.310 82 H 0.965 55 6 C 3.987 -- 54 C 1.446 56 C 1.415 83 H 0.965 56 6 C 3.758 -- 55 C 1.415 58 C 1.277 57 F 0.936 57 9 F 1.051 -- 56 C 0.936 58 6 C 3.941 -- 62 C 1.377 56 C 1.277 59 C 1.073 59 6 C 3.845 -- 60 O 1.699 58 C 1.073 61 C 0.952 60 8 O 1.981 -- 59 C 1.699 61 6 C 3.989 -- 3 N 1.018 59 C 0.952 84 H 0.941 85 H 0.925 62 6 C 3.979 -- 53 C 1.411 58 C 1.377 86 H 0.960 63 1 H 0.995 -- 24 C 0.983 64 1 H 0.991 -- 24 C 0.947 65 1 H 0.994 -- 24 C 0.953 66 1 H 0.996 -- 28 C 0.965 67 1 H 0.995 -- 29 C 0.965 68 1 H 0.995 -- 35 C 0.939 69 1 H 0.990 -- 35 C 0.924 70 1 H 0.996 -- 36 C 0.964 71 1 H 0.992 -- 37 C 0.958 72 1 H 0.993 -- 37 C 0.961 73 1 H 0.995 -- 37 C 0.984 74 1 H 0.996 -- 41 C 0.966 75 1 H 0.995 -- 42 C 0.965 76 1 H 0.990 -- 48 C 0.940 77 1 H 0.985 -- 48 C 0.867 78 1 H 0.995 -- 49 C 0.961 79 1 H 0.992 -- 50 C 0.960 80 1 H 0.995 -- 50 C 0.983 81 1 H 0.991 -- 50 C 0.959 82 1 H 0.995 -- 54 C 0.965 83 1 H 0.995 -- 55 C 0.965 84 1 H 0.990 -- 61 C 0.941 85 1 H 0.993 -- 61 C 0.925 86 1 H 0.995 -- 62 C 0.960 87 7 N 3.257 -- 88 H 0.950 90 H 0.947 89 H 0.870 2 Mo 0.346 88 1 H 0.964 -- 87 N 0.950 89 1 H 0.941 -- 87 N 0.870 90 1 H 0.967 -- 87 N 0.947 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 1.972 0.430 4.317 full: 0.965 0.698 3.868 10.287 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -29.742 24.657 -74.971 35.273 64.531 104.712 q+dip: -5.743 15.348 -79.492 25.157 65.688 85.236 full: -9.791 17.680 -79.774 24.541 65.008 89.565 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 790.6811252 center of mass at/Å : -4.2987143 1.7220722 4.7227577 moments of inertia/u·Å² : 0.6646362E+04 0.1488212E+05 0.1636809E+05 rotational constants/cm⁻¹ : 0.2536370E-02 0.1132744E-02 0.1029908E-02 * 80 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9004178 2 42 Mo 3 7 N 1.9213720 (max) 3 7 N 4 6 C 1.4454343 4 6 C 5 6 C 1.5291650 5 6 C 6 7 N 1.4782254 6 7 N 7 6 C 1.4720954 1 7 N 8 6 C 1.4361853 7 6 C 8 6 C 1.5352637 6 7 N 9 6 C 1.4832218 9 6 C 10 6 C 1.5353528 2 42 Mo 11 7 N 1.8823357 10 6 C 11 7 N 1.4398959 8 6 C 12 1 H 1.1003405 8 6 C 13 1 H 1.1028346 7 6 C 14 1 H 1.0933571 7 6 C 15 1 H 1.0967134 10 6 C 16 1 H 1.0971544 10 6 C 17 1 H 1.0999962 9 6 C 18 1 H 1.0922912 9 6 C 19 1 H 1.0941677 4 6 C 20 1 H 1.0969268 4 6 C 21 1 H 1.1039150 5 6 C 22 1 H 1.0921819 5 6 C 23 1 H 1.0959911 25 6 C 26 8 O 1.2169670 27 6 C 28 6 C 1.3969526 28 6 C 29 6 C 1.3856330 29 6 C 30 6 C 1.3746883 30 6 C 32 6 C 1.4099589 32 6 C 33 6 C 1.4278090 2 42 Mo 34 8 O 1.8080918 33 6 C 34 8 O 1.2797940 1 7 N 35 6 C 1.4408700 33 6 C 35 6 C 1.5159813 27 6 C 36 6 C 1.3856356 32 6 C 36 6 C 1.4057762 38 6 C 39 8 O 1.2222994 40 6 C 41 6 C 1.4081784 41 6 C 42 6 C 1.3849268 42 6 C 43 6 C 1.3764258 43 6 C 45 6 C 1.4141685 11 7 N 48 6 C 1.4262072 40 6 C 49 6 C 1.3845383 45 6 C 49 6 C 1.4039437 51 6 C 52 8 O 1.2252252 53 6 C 54 6 C 1.4073376 54 6 C 55 6 C 1.3817217 55 6 C 56 6 C 1.3800087 56 6 C 58 6 C 1.4079551 59 6 C 60 8 O 1.2265986 3 7 N 61 6 C 1.4353967 53 6 C 62 6 C 1.3886998 58 6 C 62 6 C 1.3961499 24 6 C 63 1 H 1.0870353 24 6 C 64 1 H 1.0891527 24 6 C 65 1 H 1.0870687 28 6 C 66 1 H 1.0763076 29 6 C 67 1 H 1.0792746 35 6 C 68 1 H 1.1030970 35 6 C 69 1 H 1.1001764 36 6 C 70 1 H 1.0782611 37 6 C 71 1 H 1.0879209 37 6 C 72 1 H 1.0873492 37 6 C 73 1 H 1.0872475 41 6 C 74 1 H 1.0756329 42 6 C 75 1 H 1.0794693 48 6 C 76 1 H 1.1017378 48 6 C 77 1 H 1.1123659 49 6 C 78 1 H 1.0809929 50 6 C 79 1 H 1.0875658 50 6 C 80 1 H 1.0872446 50 6 C 81 1 H 1.0874852 54 6 C 82 1 H 1.0760844 55 6 C 83 1 H 1.0793779 61 6 C 84 1 H 1.0977603 61 6 C 85 1 H 1.0988305 62 6 C 86 1 H 1.0809313 87 7 N 88 1 H 1.0155163 (min) 87 7 N 89 1 H 1.0304653 87 7 N 90 1 H 1.0177814 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 36 1.0909511 1.1123659 1.0756329 6 C 6 C 23 1.4189683 1.5353528 1.3746883 1 H 7 N 3 1.0212543 1.0304653 1.0155163 6 C 7 N 9 1.4508369 1.4832218 1.4262072 6 C 8 O 5 1.2341769 1.2797940 1.2169670 7 N 42 Mo 3 1.9013751 1.9213720 1.8823357 8 O 42 Mo 1 1.8080918 1.8080918 1.8080918 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -5.08 1.39 12.82 14.47 18.80 25.23 eigval : 32.00 34.00 35.12 42.48 44.15 54.87 eigval : 59.80 71.82 73.70 78.30 88.30 92.14 eigval : 96.34 106.16 107.46 112.10 119.39 132.21 eigval : 139.87 142.04 145.24 157.57 167.02 181.12 eigval : 188.52 194.95 199.92 202.32 203.81 207.58 eigval : 212.81 217.90 223.44 235.32 247.20 248.80 eigval : 268.14 270.10 273.75 279.66 281.97 288.07 eigval : 291.03 302.12 308.29 315.97 323.67 327.26 eigval : 328.55 330.78 334.29 343.22 362.41 379.68 eigval : 382.81 390.36 401.37 408.55 421.73 433.50 eigval : 449.15 451.42 454.43 457.37 459.11 460.06 eigval : 471.09 474.97 495.76 507.98 510.37 513.61 eigval : 522.20 532.69 539.84 546.17 549.92 561.04 eigval : 562.42 566.56 573.34 581.69 583.22 599.60 eigval : 605.37 610.74 621.21 640.34 646.63 650.74 eigval : 651.93 657.42 664.59 698.65 701.94 706.28 eigval : 775.44 781.70 785.32 786.25 794.06 798.64 eigval : 800.93 850.83 853.80 862.86 865.72 870.18 eigval : 884.91 887.31 887.70 893.02 895.15 897.65 eigval : 900.31 913.83 919.14 951.78 969.36 973.55 eigval : 977.65 980.91 984.38 985.10 986.83 995.39 eigval : 1004.52 1006.29 1010.46 1039.00 1043.02 1046.72 eigval : 1056.19 1069.46 1082.86 1089.41 1090.61 1100.12 eigval : 1105.74 1108.47 1110.84 1112.95 1116.42 1126.92 eigval : 1141.21 1154.37 1165.74 1177.90 1178.59 1181.12 eigval : 1185.18 1188.75 1190.12 1198.39 1204.21 1209.29 eigval : 1213.10 1220.23 1228.02 1228.40 1230.71 1232.89 eigval : 1234.69 1238.63 1241.96 1243.41 1254.97 1265.58 eigval : 1268.69 1273.90 1277.71 1300.37 1309.28 1316.19 eigval : 1318.72 1328.00 1333.43 1336.47 1340.41 1345.00 eigval : 1347.43 1351.17 1357.43 1358.11 1372.45 1376.56 eigval : 1385.14 1396.46 1421.39 1426.67 1432.28 1435.88 eigval : 1438.81 1440.63 1442.04 1445.49 1447.04 1450.72 eigval : 1452.05 1454.93 1457.35 1458.76 1458.83 1461.26 eigval : 1473.60 1475.72 1479.38 1490.87 1501.61 1529.51 eigval : 1533.56 1538.06 1539.04 1549.16 1566.45 1606.33 eigval : 1624.68 1657.31 1691.91 2724.33 2806.24 2820.39 eigval : 2822.36 2838.52 2854.87 2866.89 2869.68 2870.83 eigval : 2895.56 2908.25 2911.67 2919.84 2924.11 2945.45 eigval : 2960.80 2974.02 2980.36 3019.44 3023.58 3024.67 eigval : 3029.51 3030.50 3031.54 3050.05 3050.49 3051.94 eigval : 3087.04 3088.61 3095.92 3097.17 3098.48 3110.76 eigval : 3124.87 3128.46 3131.91 3144.02 3385.52 3414.68 reduced masses (amu) 1: 24.59 2: 12.67 3: 23.06 4: 17.91 5: 19.41 6: 13.33 7: 12.49 8: 11.80 9: 13.92 10: 15.77 11: 14.56 12: 13.13 13: 12.49 14: 13.49 15: 14.66 16: 14.23 17: 15.11 18: 18.79 19: 17.95 20: 12.49 21: 12.66 22: 16.37 23: 13.02 24: 13.78 25: 14.73 26: 13.48 27: 15.57 28: 11.98 29: 12.82 30: 21.02 31: 11.68 32: 11.85 33: 14.21 34: 14.32 35: 14.39 36: 14.04 37: 19.81 38: 6.89 39: 10.34 40: 12.56 41: 6.58 42: 2.42 43: 14.12 44: 11.97 45: 11.40 46: 13.27 47: 19.68 48: 13.77 49: 17.51 50: 12.63 51: 16.61 52: 12.23 53: 12.05 54: 14.01 55: 8.47 56: 24.87 57: 16.82 58: 14.58 59: 17.30 60: 15.10 61: 14.69 62: 14.74 63: 17.62 64: 22.33 65: 13.13 66: 9.83 67: 10.34 68: 13.00 69: 13.89 70: 9.87 71: 12.45 72: 17.12 73: 11.47 74: 10.29 75: 11.40 76: 6.98 77: 11.19 78: 12.04 79: 12.92 80: 16.02 81: 12.80 82: 12.56 83: 10.62 84: 10.94 85: 14.54 86: 13.10 87: 10.01 88: 14.66 89: 13.78 90: 12.46 91: 12.51 92: 12.86 93: 10.68 94: 11.97 95: 14.43 96: 9.75 97: 10.63 98: 10.68 99: 10.44 100: 12.14 101: 11.59 102: 12.10 103: 11.14 104: 10.89 105: 10.84 106: 12.48 107: 12.44 108: 12.16 109: 11.28 110: 11.51 111: 5.30 112: 11.15 113: 8.03 114: 4.23 115: 4.09 116: 6.69 117: 3.97 118: 10.77 119: 11.61 120: 5.66 121: 11.03 122: 3.39 123: 4.09 124: 4.16 125: 3.75 126: 3.79 127: 6.20 128: 7.06 129: 6.24 130: 8.14 131: 8.66 132: 8.32 133: 7.89 134: 6.02 135: 5.97 136: 6.54 137: 8.02 138: 7.57 139: 8.99 140: 9.13 141: 9.29 142: 7.16 143: 6.99 144: 6.63 145: 7.57 146: 9.44 147: 9.06 148: 7.01 149: 7.00 150: 4.99 151: 6.04 152: 8.42 153: 8.48 154: 7.71 155: 7.68 156: 6.45 157: 7.42 158: 5.44 159: 6.51 160: 6.01 161: 6.34 162: 7.37 163: 6.84 164: 7.86 165: 6.20 166: 8.00 167: 7.87 168: 5.81 169: 5.40 170: 7.65 171: 4.96 172: 4.57 173: 5.12 174: 6.83 175: 6.25 176: 5.19 177: 4.70 178: 4.43 179: 9.75 180: 6.51 181: 8.40 182: 5.24 183: 6.72 184: 4.33 185: 9.93 186: 5.47 187: 4.41 188: 3.89 189: 4.22 190: 3.72 191: 11.42 192: 11.67 193: 11.62 194: 3.72 195: 3.36 196: 3.66 197: 10.42 198: 10.95 199: 10.78 200: 2.61 201: 7.67 202: 5.60 203: 6.11 204: 3.68 205: 3.62 206: 2.81 207: 8.44 208: 2.08 209: 2.02 210: 4.27 211: 3.46 212: 3.14 213: 7.25 214: 1.94 215: 1.97 216: 9.95 217: 2.04 218: 2.52 219: 10.77 220: 1.87 221: 11.05 222: 3.18 223: 11.22 224: 2.62 225: 10.58 226: 11.78 227: 11.70 228: 12.85 229: 12.99 230: 13.17 231: 13.30 232: 1.72 233: 1.77 234: 1.90 235: 1.88 236: 1.69 237: 1.82 238: 1.55 239: 1.83 240: 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30.31 73:110.99 74: 9.01 75: 37.43 76:184.49 77: 8.96 78: 21.20 79: 18.04 80: 25.50 81: 57.88 82: 38.78 83: 67.59 84: 17.72 85: 50.14 86: 18.54 87:****** 88:216.52 89: 71.78 90: 11.96 91: 26.72 92:177.30 93: 91.71 94:472.42 95:166.43 96: 1.05 97: 25.79 98: 4.43 99: 73.44 100: 4.50 101: 9.69 102: 5.73 103: 37.59 104: 23.07 105: 12.43 106:237.69 107: 18.75 108: 18.70 109:152.05 110: 33.26 111: 11.11 112: 36.61 113: 53.26 114: 52.17 115: 15.53 116: 47.53 117: 18.15 118:153.53 119: 94.01 120: 11.74 121: 24.87 122: 7.21 123: 15.50 124: 12.24 125:266.56 126: 66.47 127: 25.31 128: 19.77 129: 3.44 130: 93.13 131:****** 132:240.00 133: 41.55 134: 69.02 135: 24.35 136: 30.48 137: 30.01 138: 4.78 139:423.48 140: 72.43 141: 8.22 142: 31.71 143: 5.00 144: 44.86 145:171.98 146: 20.69 147: 23.38 148: 41.15 149: 13.74 150: 38.25 151:104.60 152: 54.12 153:271.03 154:181.66 155:265.48 156: 54.68 157: 33.67 158: 37.65 159:107.19 160:547.09 161:****** 162:462.19 163:111.15 164: 9.86 165: 91.04 166:862.36 167: 44.69 168: 34.40 169:194.93 170:331.42 171:428.77 172: 36.71 173: 67.21 174: 22.95 175: 19.42 176: 70.89 177:270.29 178:****** 179:****** 180:255.34 181:281.55 182:647.71 183:118.94 184: 19.05 185:243.15 186: 55.01 187: 25.80 188: 2.73 189: 5.80 190: 6.40 191: 22.11 192: 23.24 193:166.45 194: 73.52 195:104.03 196: 84.92 197:361.35 198:108.11 199:351.51 200:151.00 201:449.59 202:265.09 203:970.70 204:494.73 205: 45.08 206:193.21 207:453.38 208: 33.96 209: 25.65 210:454.41 211:323.78 212: 36.59 213:****** 214:129.58 215: 52.61 216:322.39 217:309.87 218:374.95 219:997.29 220: 6.22 221:****** 222: 50.21 223: 57.89 224: 52.46 225:256.98 226:432.90 227:257.33 228:****** 229:****** 230:****** 231:589.53 232: 57.85 233:125.95 234: 37.18 235:110.77 236: 99.61 237:152.50 238:138.73 239: 25.67 240:312.27 241:921.04 242: 92.83 243:150.79 244: 33.27 245:140.00 246:173.25 247:244.84 248: 19.16 249: 6.76 250: 22.64 251: 6.87 252: 21.67 253: 71.28 254: 9.50 255: 16.59 256: 27.59 257: 21.63 258: 64.72 259: 7.95 260: 4.94 261: 31.17 262: 27.22 263: 16.64 264: 27.71 265: 12.99 266:****** 267:****** 268:425.25 269: 48.39 270: 96.59 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: 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196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 5.0751911845976903 ................................................... : SETUP : :.................................................: : # frequencies 264 : : # 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 5.08 -2.79028 ( 0.01%) -1.73417 ( 99.99%) -1.73429 2 1.39 -3.55731 ( 0.00%) -2.11749 (100.00%) -2.11749 3 12.82 -2.24134 ( 0.43%) -1.45971 ( 99.57%) -1.46307 4 14.47 -2.16971 ( 0.70%) -1.42388 ( 99.30%) -1.42908 5 18.80 -2.01450 ( 1.96%) -1.34625 ( 98.04%) -1.35935 6 25.23 -1.84054 ( 6.09%) -1.25919 ( 93.91%) -1.29457 7 32.00 -1.69993 ( 14.36%) -1.18878 ( 85.64%) -1.26219 8 34.00 -1.66403 ( 17.62%) -1.17079 ( 82.38%) -1.25767 9 35.12 -1.64488 ( 19.58%) -1.16119 ( 80.42%) -1.25587 10 42.48 -1.53241 ( 34.26%) -1.10479 ( 65.74%) -1.25131 11 44.15 -1.50969 ( 37.81%) -1.09339 ( 62.19%) -1.25080 12 54.87 -1.38153 ( 59.19%) -1.02901 ( 40.81%) -1.23766 13 59.80 -1.33091 ( 67.17%) -1.00354 ( 32.83%) -1.22342 14 71.82 -1.22324 ( 80.98%) -0.94926 ( 19.02%) -1.17113 15 73.70 -1.20809 ( 82.52%) -0.94160 ( 17.48%) -1.16151 16 78.30 -1.17262 ( 85.74%) -0.92367 ( 14.26%) -1.13713 17 88.30 -1.10238 ( 90.68%) -0.88807 ( 9.32%) -1.08240 18 92.14 -1.07752 ( 92.02%) -0.87544 ( 7.98%) -1.06140 19 96.34 -1.05157 ( 93.24%) -0.86224 ( 6.76%) -1.03876 20 106.16 -0.99518 ( 95.31%) -0.83348 ( 4.69%) -0.98760 21 107.46 -0.98814 ( 95.52%) -0.82989 ( 4.48%) -0.98106 22 112.10 -0.96370 ( 96.19%) -0.81738 ( 3.81%) -0.95813 23 119.39 -0.92731 ( 97.02%) -0.79871 ( 2.98%) -0.92347 24 132.21 -0.86868 ( 98.00%) -0.76848 ( 2.00%) -0.86667 25 139.87 -0.83652 ( 98.39%) -0.75181 ( 1.61%) -0.83516 26 142.04 -0.82771 ( 98.49%) -0.74724 ( 1.51%) -0.82649 27 145.24 -0.81506 ( 98.61%) -0.74066 ( 1.39%) -0.81403 28 157.57 -0.76886 ( 99.00%) -0.71651 ( 1.00%) -0.76834 29 167.02 -0.73606 ( 99.20%) -0.69926 ( 0.80%) -0.73577 30 181.12 -0.69076 ( 99.42%) -0.67524 ( 0.58%) -0.69067 31 188.52 -0.66854 ( 99.51%) -0.66337 ( 0.49%) -0.66851 32 194.95 -0.65004 ( 99.57%) -0.65345 ( 0.43%) -0.65006 33 199.92 -0.63619 ( 99.61%) -0.64598 ( 0.39%) -0.63623 34 202.32 -0.62965 ( 99.63%) -0.64245 ( 0.37%) -0.62970 35 203.81 -0.62564 ( 99.64%) -0.64027 ( 0.36%) -0.62569 36 207.58 -0.61564 ( 99.66%) -0.63486 ( 0.34%) -0.61571 37 212.81 -0.60208 ( 99.70%) -0.62747 ( 0.30%) -0.60216 38 217.90 -0.58928 ( 99.72%) -0.62047 ( 0.28%) -0.58936 39 223.44 -0.57575 ( 99.75%) -0.61304 ( 0.25%) -0.57584 40 235.32 -0.54799 ( 99.80%) -0.59769 ( 0.20%) -0.54809 41 247.20 -0.52189 ( 99.83%) -0.58310 ( 0.17%) -0.52200 42 248.80 -0.51849 ( 99.84%) -0.58119 ( 0.16%) -0.51860 43 268.14 -0.47948 ( 99.88%) -0.55902 ( 0.12%) -0.47958 44 270.10 -0.47571 ( 99.88%) -0.55685 ( 0.12%) -0.47581 45 273.75 -0.46881 ( 99.89%) -0.55288 ( 0.11%) -0.46891 46 279.66 -0.45789 ( 99.90%) -0.54656 ( 0.10%) -0.45798 47 281.97 -0.45369 ( 99.90%) -0.54412 ( 0.10%) -0.45378 48 288.07 -0.44283 ( 99.91%) -0.53777 ( 0.09%) -0.44291 49 291.03 -0.43767 ( 99.91%) -0.53475 ( 0.09%) -0.43776 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.788E+26 30556.186 178.632 195.991 ROT 0.972E+08 888.752 2.981 39.531 INT 0.766E+34 31444.938 181.613 235.522 TR 0.215E+29 1481.254 4.968 45.861 TOT 32926.1920 186.5807 281.3830 1177.3067 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.524712E-01 0.732562E+00 0.133694E+00 0.598868E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -151.822213943434 Eh :: ::.................................................:: :: total energy -152.421082119501 Eh :: :: zero point energy 0.680091114591 Eh :: :: G(RRHO) w/o ZPVE -0.081222938524 Eh :: :: G(RRHO) contrib. 0.598868176067 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -152.421082119501 Eh | | TOTAL ENTHALPY -151.688519778033 Eh | | TOTAL FREE ENERGY -151.822213943434 Eh | | GRADIENT NORM 0.000786812993 Eh/α | | HOMO-LUMO GAP 0.028752542299 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:36.627 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 36.225 sec * cpu-time: 0 d, 0 h, 7 min, 4.664 sec * ratio c/w: 11.723 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.303 sec * cpu-time: 0 d, 0 h, 0 min, 3.586 sec * ratio c/w: 11.819 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 15.106 sec * cpu-time: 0 d, 0 h, 3 min, 1.105 sec * ratio c/w: 11.989 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.491 sec * cpu-time: 0 d, 0 h, 3 min, 57.308 sec * ratio c/w: 11.581 speedup