----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:44:46.141 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 1111111111111111111111111 # atoms in fragment 1/2: 96 1 fragment masses (1/2) : 853.76 1.01 CMA distance (Bohr) : 8.664 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 274 : : # atomic orbitals 273 : : # shells 155 : : # electrons 293 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -164.7134252 -0.164713E+03 0.113E-04 0.03 0.0 T 2 -164.7134250 0.132789E-06 0.162E-03 0.03 6.3 T 3 -164.7134252 -0.125366E-06 0.257E-04 0.03 39.5 T 4 -164.7134252 -0.818565E-08 0.513E-05 0.03 198.0 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7600813 -20.6829 ... ... ... ... 141 2.0000 -0.3869820 -10.5303 142 2.0000 -0.3830965 -10.4246 143 2.0000 -0.3822352 -10.4011 144 2.0000 -0.3787283 -10.3057 145 2.0000 -0.3711603 -10.0998 146 2.0000 -0.3652554 -9.9391 147 0.5846 -0.3175888 -8.6420 (HOMO) 148 0.2674 -0.3163067 -8.6071 (LUMO) 149 0.1480 -0.3156014 -8.5880 150 0.0000 -0.3040513 -8.2737 151 -0.2707232 -7.3668 152 -0.2678503 -7.2886 ... ... ... 273 1.8886051 51.3916 ------------------------------------------------------------- HL-Gap 0.0012821 Eh 0.0349 eV Fermi-level -0.3294187 Eh -8.9639 eV SCC (total) 0 d, 0 h, 0 min, 0.112 sec SCC setup ... 0 min, 0.003 sec ( 2.369%) Dispersion ... 0 min, 0.002 sec ( 1.646%) classical contributions ... 0 min, 0.000 sec ( 0.228%) integral evaluation ... 0 min, 0.013 sec ( 11.562%) iterations ... 0 min, 0.046 sec ( 40.936%) molecular gradient ... 0 min, 0.047 sec ( 41.783%) printout ... 0 min, 0.002 sec ( 1.448%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.770975742681 Eh :: :: total w/o Gsasa/hb -162.728570422057 Eh :: :: gradient norm 0.097139093698 Eh/a0 :: :: HOMO-LUMO gap 0.034887599466 eV :: ::.................................................:: :: SCC energy -164.713425162169 Eh :: :: -> isotropic ES 0.341451668291 Eh :: :: -> anisotropic ES -0.013408364652 Eh :: :: -> anisotropic XC 0.091796141600 Eh :: :: -> dispersion -0.154998122605 Eh :: :: -> Gsolv -0.095956353203 Eh :: :: -> Gelec -0.053551032580 Eh :: :: -> Gsasa -0.046929200495 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.932430614672 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000016 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 291 : : ANC micro-cycles 20 : : degrees of freedom 285 : :.................................................: : 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 9.8900605362832426E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010012 0.010075 0.010154 0.010318 0.010489 0.010541 0.010690 0.010770 0.011004 0.011140 0.011224 Highest eigenvalues 2.068026 2.127073 2.131276 2.134727 2.310454 2.323230 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -164.7134252 -0.164713E+03 0.357E-05 0.03 0.0 T 2 -164.7134251 0.144056E-07 0.587E-04 0.03 17.3 T 3 -164.7134252 -0.143343E-07 0.463E-05 0.03 219.1 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.046 sec * total energy : -162.7709757 Eh change -0.8498091E-10 Eh gradient norm : 0.0971391 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3770079 α lambda -0.2262186E-01 maximum displ.: 0.1171670 α in ANC's #50, #147, #66, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -164.7751899 -0.164775E+03 0.996E-01 0.02 0.0 T 2 -164.5594357 0.215754E+00 0.319E+00 1.45 1.0 T 3 -164.7614300 -0.201994E+00 0.123E+00 0.57 1.0 T 4 -164.8100353 -0.486053E-01 0.464E-01 0.07 1.0 T 5 -164.7675201 0.425152E-01 0.102E+00 0.06 1.0 T 6 -164.7747866 -0.726656E-02 0.849E-01 0.09 1.0 T 7 -164.8197760 -0.449893E-01 0.128E-01 0.03 1.0 T 8 -164.8196328 0.143204E-03 0.123E-01 0.04 1.0 T 9 -164.8203143 -0.681584E-03 0.562E-02 0.02 1.0 T 10 -164.8204274 -0.113031E-03 0.252E-02 0.03 1.0 T 11 -164.8204390 -0.116725E-04 0.161E-02 0.03 1.0 T 12 -164.8204504 -0.113708E-04 0.197E-03 0.03 5.2 T 13 -164.8204487 0.170473E-05 0.627E-03 0.03 1.6 T 14 -164.8204506 -0.183659E-05 0.747E-04 0.03 13.6 T 15 -164.8204499 0.660230E-06 0.381E-03 0.03 2.7 T 16 -164.8204504 -0.495103E-06 0.192E-03 0.03 5.3 T 17 -164.8204505 -0.133624E-06 0.108E-03 0.03 9.4 T 18 -164.8204506 -0.515883E-07 0.317E-04 0.03 32.1 T 19 -164.8204506 -0.362621E-08 0.117E-04 0.03 86.7 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.046 sec * total energy : -162.7864560 Eh change -0.1548030E-01 Eh gradient norm : 0.0422445 Eh/α predicted -0.1292115E-01 ( -16.53%) displ. norm : 0.3961650 α lambda -0.7934407E-02 maximum displ.: 0.1592294 α in ANC's #50, #10, #20, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -164.8426944 -0.164843E+03 0.917E-01 0.02 0.0 T 2 -164.6470687 0.195626E+00 0.309E+00 1.33 1.0 T 3 -164.8156265 -0.168558E+00 0.127E+00 0.50 1.0 T 4 -164.8754032 -0.597767E-01 0.351E-01 0.05 1.0 T 5 -164.8580371 0.173661E-01 0.680E-01 0.03 1.0 T 6 -164.8706900 -0.126530E-01 0.377E-01 0.03 1.0 T 7 -164.8803297 -0.963967E-02 0.609E-02 0.03 1.0 T 8 -164.8807048 -0.375070E-03 0.323E-02 0.02 1.0 T 9 -164.8806528 0.519873E-04 0.422E-02 0.03 1.0 T 10 -164.8806464 0.635740E-05 0.428E-02 0.02 1.0 T 11 -164.8807318 -0.853467E-04 0.225E-03 0.02 4.5 T 12 -164.8807229 0.885763E-05 0.139E-02 0.02 1.0 T 13 -164.8807319 -0.895360E-05 0.106E-03 0.02 9.6 T 14 -164.8807319 -0.172324E-08 0.133E-03 0.02 7.6 T 15 -164.8807319 0.548678E-08 0.114E-03 0.02 8.9 T 16 -164.8807319 -0.305406E-07 0.957E-04 0.02 10.6 T 17 -164.8807319 -0.377386E-07 0.361E-04 0.02 28.2 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.046 sec * total energy : -162.7915753 Eh change -0.5119298E-02 Eh gradient norm : 0.0192325 Eh/α predicted -0.4589845E-02 ( -10.34%) displ. norm : 0.3796965 α lambda -0.2682251E-02 maximum displ.: 0.1582740 α in ANC's #10, #50, #40, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -164.8621605 -0.164862E+03 0.786E-01 0.02 0.0 T 2 -164.6881748 0.173986E+00 0.287E+00 1.14 1.0 T 3 -164.8218430 -0.133668E+00 0.128E+00 0.39 1.0 T 4 -164.8826207 -0.607778E-01 0.394E-01 0.04 1.0 T 5 -164.8850061 -0.238536E-02 0.208E-01 0.04 1.0 T 6 -164.8810276 0.397845E-02 0.414E-01 0.03 1.0 T 7 -164.8899960 -0.896834E-02 0.596E-02 0.02 1.0 T 8 -164.8901184 -0.122379E-03 0.373E-02 0.02 1.0 T 9 -164.8901464 -0.280336E-04 0.120E-02 0.02 1.0 T 10 -164.8901128 0.335588E-04 0.305E-02 0.02 1.0 T 11 -164.8901559 -0.431136E-04 0.505E-03 0.02 2.0 T 12 -164.8901529 0.299295E-05 0.909E-03 0.02 1.1 T 13 -164.8901565 -0.356529E-05 0.336E-03 0.02 3.0 T 14 -164.8901563 0.196184E-06 0.370E-03 0.02 2.7 T 15 -164.8901570 -0.710670E-06 0.557E-04 0.02 18.2 T 16 -164.8901570 -0.126067E-07 0.129E-04 0.02 78.7 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.046 sec * total energy : -162.7935731 Eh change -0.1997736E-02 Eh gradient norm : 0.0164530 Eh/α predicted -0.1534493E-02 ( -23.19%) displ. norm : 0.4833695 α lambda -0.2108530E-02 maximum displ.: 0.2424137 α in ANC's #10, #4, #16, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -164.8650058 -0.164865E+03 0.690E-01 0.02 0.0 T 2 -164.7011662 0.163840E+00 0.271E+00 0.97 1.0 T 3 -164.8154134 -0.114247E+00 0.128E+00 0.29 1.0 T 4 -164.8798732 -0.644598E-01 0.217E-01 0.03 1.0 T 5 -164.8852923 -0.541915E-02 0.973E-02 0.03 1.0 T 6 -164.8853998 -0.107494E-03 0.128E-01 0.01 1.0 T 7 -164.8864841 -0.108423E-02 0.657E-02 0.02 1.0 T 8 -164.8865564 -0.723848E-04 0.472E-02 0.02 1.0 T 9 -164.8866139 -0.574032E-04 0.390E-02 0.02 1.0 T 10 -164.8866259 -0.120761E-04 0.359E-02 0.01 1.0 T 11 -164.8866878 -0.618970E-04 0.252E-03 0.01 4.0 T 12 -164.8866837 0.415409E-05 0.913E-03 0.01 1.1 T 13 -164.8866880 -0.437528E-05 0.101E-03 0.01 10.1 T 14 -164.8866878 0.212230E-06 0.243E-03 0.01 4.2 T 15 -164.8866880 -0.216952E-06 0.100E-03 0.01 10.1 T 16 -164.8866881 -0.438668E-07 0.331E-04 0.01 30.7 T 17 -164.8866881 -0.461441E-08 0.979E-05 0.01 103.7 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.046 sec * total energy : -162.7951565 Eh change -0.1583426E-02 Eh gradient norm : 0.0142576 Eh/α predicted -0.1300597E-02 ( -17.86%) displ. norm : 0.5207828 α lambda -0.1556786E-02 maximum displ.: 0.2898766 α in ANC's #10, #4, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -164.8673003 -0.164867E+03 0.549E-01 0.02 0.0 T 2 -164.7241004 0.143200E+00 0.242E+00 0.76 1.0 T 3 -164.8146891 -0.905888E-01 0.122E+00 0.19 1.0 T 4 -164.8700433 -0.553542E-01 0.309E-01 0.05 1.0 T 5 -164.8802806 -0.102373E-01 0.109E-01 0.02 1.0 T 6 -164.8784540 0.182655E-02 0.208E-01 0.01 1.0 T 7 -164.8805482 -0.209415E-02 0.994E-02 0.02 1.0 T 8 -164.8808518 -0.303647E-03 0.518E-02 0.01 1.0 T 9 -164.8809733 -0.121430E-03 0.313E-02 0.01 1.0 T 10 -164.8810096 -0.363100E-04 0.191E-02 0.01 1.0 T 11 -164.8810258 -0.161952E-04 0.741E-03 0.01 1.4 T 12 -164.8810294 -0.364951E-05 0.390E-03 0.01 2.6 T 13 -164.8810301 -0.704918E-06 0.564E-04 0.01 18.0 T 14 -164.8810301 -0.153310E-07 0.464E-04 0.01 21.9 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.046 sec * total energy : -162.7963967 Eh change -0.1240199E-02 Eh gradient norm : 0.0110356 Eh/α predicted -0.9895162E-03 ( -20.21%) displ. norm : 0.5667491 α lambda -0.1355197E-02 maximum displ.: 0.3203780 α in ANC's #10, #4, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -164.8723660 -0.164872E+03 0.380E-01 0.01 0.0 T 2 -164.7555110 0.116855E+00 0.204E+00 0.52 1.0 T 3 -164.8373027 -0.817917E-01 0.944E-01 0.09 1.0 T 4 -164.8718127 -0.345100E-01 0.400E-01 0.01 1.0 T 5 -164.8770136 -0.520094E-02 0.109E-01 0.03 1.0 T 6 -164.8713371 0.567646E-02 0.301E-01 0.04 1.0 T 7 -164.8787622 -0.742506E-02 0.410E-02 0.01 1.0 T 8 -164.8788511 -0.888687E-04 0.879E-03 0.01 1.2 T 9 -164.8788425 0.858704E-05 0.131E-02 0.01 1.0 T 10 -164.8788498 -0.735636E-05 0.614E-03 0.01 1.7 T 11 -164.8788522 -0.238167E-05 0.191E-03 0.01 5.3 T 12 -164.8788522 0.397800E-07 0.271E-03 0.01 3.7 T 13 -164.8788528 -0.636619E-06 0.352E-04 0.01 28.8 T 14 -164.8788528 -0.848294E-08 0.248E-04 0.01 41.0 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.046 sec * total energy : -162.7975011 Eh change -0.1104432E-02 Eh gradient norm : 0.0093418 Eh/α predicted -0.8952684E-03 ( -18.94%) displ. norm : 0.5654316 α lambda -0.1149917E-02 maximum displ.: 0.3223000 α in ANC's #10, #4, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -164.8800532 -0.164880E+03 0.159E-01 0.00 0.0 T 2 -164.8088073 0.712458E-01 0.140E+00 0.17 1.0 T 3 -164.8776797 -0.688723E-01 0.153E-01 0.02 1.0 T 4 -164.8754631 0.221653E-02 0.169E-01 0.04 1.0 T 5 -164.8805784 -0.511521E-02 0.669E-02 0.01 1.0 T 6 -164.8809074 -0.329018E-03 0.295E-02 0.01 1.0 T 7 -164.8809672 -0.598450E-04 0.923E-03 0.01 1.1 T 8 -164.8809681 -0.885205E-06 0.529E-03 0.01 1.9 T 9 -164.8809687 -0.579494E-06 0.332E-03 0.01 3.1 T 10 -164.8809691 -0.439987E-06 0.124E-03 0.01 8.2 T 11 -164.8809692 -0.537966E-07 0.464E-04 0.01 21.9 T 12 -164.8809692 -0.108651E-07 0.196E-04 0.01 51.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.047 sec * total energy : -162.7984104 Eh change -0.9093042E-03 Eh gradient norm : 0.0101850 Eh/α predicted -0.7587957E-03 ( -16.55%) displ. norm : 0.5494685 α lambda -0.8874676E-03 maximum displ.: 0.3063139 α in ANC's #10, #4, #16, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -164.8834533 -0.164883E+03 0.911E-02 0.01 0.0 T 2 -164.8589984 0.244549E-01 0.784E-01 0.07 1.0 T 3 -164.8835666 -0.245682E-01 0.853E-02 0.01 1.0 T 4 -164.8834750 0.915503E-04 0.660E-02 0.01 1.0 T 5 -164.8793352 0.413987E-02 0.155E-01 0.03 1.0 T 6 -164.8835003 -0.416515E-02 0.334E-02 0.01 1.0 T 7 -164.8836126 -0.112234E-03 0.248E-02 0.01 1.0 T 8 -164.8836377 -0.251517E-04 0.103E-02 0.01 1.0 T 9 -164.8836392 -0.145625E-05 0.861E-03 0.01 1.2 T 10 -164.8836419 -0.269856E-05 0.361E-03 0.01 2.8 T 11 -164.8836421 -0.190004E-06 0.292E-03 0.01 3.5 T 12 -164.8836425 -0.429922E-06 0.256E-04 0.01 39.6 T 13 -164.8836425 0.199583E-08 0.291E-04 0.01 34.8 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.046 sec * total energy : -162.7990695 Eh change -0.6591005E-03 Eh gradient norm : 0.0084920 Eh/α predicted -0.5777046E-03 ( -12.35%) displ. norm : 0.4907519 α lambda -0.7267989E-03 maximum displ.: 0.2787754 α in ANC's #4, #10, #2, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -164.8865213 -0.164887E+03 0.204E-01 0.02 0.0 T 2 -164.8597161 0.268052E-01 0.100E+00 0.03 1.0 T 3 -164.8786683 -0.189522E-01 0.452E-01 0.01 1.0 T 4 -164.8841147 -0.544636E-02 0.156E-01 0.04 1.0 T 5 -164.8807667 0.334801E-02 0.404E-01 0.04 1.0 T 6 -164.8877865 -0.701989E-02 0.105E-01 0.01 1.0 T 7 -164.8880575 -0.270930E-03 0.567E-02 0.01 1.0 T 8 -164.8882182 -0.160731E-03 0.125E-02 0.01 1.0 T 9 -164.8882203 -0.204688E-05 0.114E-02 0.01 1.0 T 10 -164.8882230 -0.277890E-05 0.806E-03 0.01 1.3 T 11 -164.8882258 -0.271631E-05 0.712E-04 0.01 14.3 T 12 -164.8882256 0.102366E-06 0.160E-03 0.01 6.3 T 13 -164.8882257 -0.966770E-07 0.663E-04 0.01 15.3 T 14 -164.8882258 -0.677429E-08 0.570E-04 0.01 17.8 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.047 sec * total energy : -162.7995621 Eh change -0.4925560E-03 Eh gradient norm : 0.0118305 Eh/α predicted -0.4509198E-03 ( -8.45%) displ. norm : 0.3993570 α lambda -0.4965210E-03 maximum displ.: 0.2425866 α in ANC's #4, #10, #2, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -164.8883824 -0.164888E+03 0.962E-02 0.02 0.0 T 2 -164.8715142 0.168682E-01 0.676E-01 0.04 1.0 T 3 -164.8879701 -0.164558E-01 0.125E-01 0.01 1.0 T 4 -164.8850613 0.290874E-02 0.172E-01 0.04 1.0 T 5 -164.8870736 -0.201233E-02 0.189E-01 0.03 1.0 T 6 -164.8866919 0.381780E-03 0.213E-01 0.00 1.0 T 7 -164.8886262 -0.193430E-02 0.512E-02 0.01 1.0 T 8 -164.8887356 -0.109452E-03 0.494E-03 0.02 2.1 T 9 -164.8887362 -0.583653E-06 0.455E-03 0.02 2.2 T 10 -164.8887372 -0.953480E-06 0.692E-04 0.02 14.7 T 11 -164.8887371 0.463047E-07 0.137E-03 0.02 7.4 T 12 -164.8887371 -0.983735E-08 0.102E-03 0.02 9.9 T 13 -164.8887371 -0.138713E-07 0.853E-04 0.02 11.9 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.047 sec * total energy : -162.7999585 Eh change -0.3964258E-03 Eh gradient norm : 0.0069175 Eh/α predicted -0.2878556E-03 ( -27.39%) displ. norm : 0.4053902 α lambda -0.5171510E-03 maximum displ.: 0.2532907 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -164.8876982 -0.164888E+03 0.167E-01 0.03 0.0 T 2 -164.8621554 0.255428E-01 0.925E-01 0.04 1.0 T 3 -164.8825633 -0.204078E-01 0.354E-01 0.01 1.0 T 4 -164.8858976 -0.333433E-02 0.168E-01 0.03 1.0 T 5 -164.8790209 0.687675E-02 0.467E-01 0.05 1.0 T 6 -164.8877200 -0.869909E-02 0.156E-01 0.03 1.0 T 7 -164.8882573 -0.537302E-03 0.113E-01 0.01 1.0 T 8 -164.8887993 -0.542060E-03 0.164E-02 0.02 1.0 T 9 -164.8888089 -0.956217E-05 0.724E-03 0.02 1.4 T 10 -164.8888111 -0.225470E-05 0.360E-03 0.02 2.8 T 11 -164.8888104 0.735752E-06 0.510E-03 0.02 2.0 T 12 -164.8888116 -0.119429E-05 0.968E-04 0.02 10.5 T 13 -164.8888116 -0.170502E-07 0.580E-04 0.02 17.5 T 14 -164.8888116 0.118980E-07 0.829E-04 0.02 12.3 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.047 sec * total energy : -162.8003773 Eh change -0.4187556E-03 Eh gradient norm : 0.0053277 Eh/α predicted -0.3010719E-03 ( -28.10%) displ. norm : 0.4575651 α lambda -0.4933563E-03 maximum displ.: 0.2819891 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -164.8860581 -0.164886E+03 0.125E-01 0.02 0.0 T 2 -164.8659098 0.201483E-01 0.788E-01 0.03 1.0 T 3 -164.8841357 -0.182259E-01 0.228E-01 0.01 1.0 T 4 -164.8794753 0.466040E-02 0.343E-01 0.05 1.0 T 5 -164.8794493 0.259861E-04 0.393E-01 0.04 1.0 T 6 -164.8860876 -0.663832E-02 0.115E-01 0.02 1.0 T 7 -164.8863614 -0.273796E-03 0.793E-02 0.01 1.0 T 8 -164.8866422 -0.280821E-03 0.594E-03 0.02 1.7 T 9 -164.8866430 -0.831228E-06 0.197E-03 0.02 5.2 T 10 -164.8866420 0.107468E-05 0.534E-03 0.02 1.9 T 11 -164.8866427 -0.775083E-06 0.320E-03 0.02 3.2 T 12 -164.8866432 -0.437271E-06 0.343E-04 0.02 29.6 T 13 -164.8866431 0.915994E-07 0.143E-03 0.02 7.1 T 14 -164.8866432 -0.858825E-07 0.499E-04 0.02 20.4 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.047 sec * total energy : -162.8007742 Eh change -0.3968950E-03 Eh gradient norm : 0.0073134 Eh/α predicted -0.2983267E-03 ( -24.83%) displ. norm : 0.4695567 α lambda -0.4349605E-03 maximum displ.: 0.2855045 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -164.8847535 -0.164885E+03 0.737E-02 0.02 0.0 T 2 -164.8767486 0.800486E-02 0.425E-01 0.02 1.0 T 3 -164.8844150 -0.766636E-02 0.111E-01 0.03 1.0 T 4 -164.8842868 0.128210E-03 0.762E-02 0.02 1.0 T 5 -164.8815099 0.277694E-02 0.128E-01 0.02 1.0 T 6 -164.8844694 -0.295957E-02 0.869E-02 0.02 1.0 T 7 -164.8847118 -0.242409E-03 0.515E-02 0.02 1.0 T 8 -164.8848375 -0.125666E-03 0.467E-03 0.02 2.2 T 9 -164.8848372 0.330640E-06 0.539E-03 0.02 1.9 T 10 -164.8848381 -0.951095E-06 0.261E-03 0.02 3.9 T 11 -164.8848383 -0.193390E-06 0.140E-03 0.02 7.3 T 12 -164.8848384 -0.967245E-07 0.254E-04 0.02 40.0 T 13 -164.8848384 0.143352E-07 0.601E-04 0.02 16.9 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.047 sec * total energy : -162.8011347 Eh change -0.3605091E-03 Eh gradient norm : 0.0087078 Eh/α predicted -0.2654314E-03 ( -26.37%) displ. norm : 0.4931658 α lambda -0.4561069E-03 maximum displ.: 0.2945772 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -164.8839543 -0.164884E+03 0.104E-01 0.02 0.0 T 2 -164.8517198 0.322345E-01 0.915E-01 0.08 1.0 T 3 -164.8779371 -0.262173E-01 0.194E-01 0.03 1.0 T 4 -164.8829262 -0.498907E-02 0.110E-01 0.04 1.0 T 5 -164.8842674 -0.134119E-02 0.573E-02 0.01 1.0 T 6 -164.8844196 -0.152187E-03 0.266E-02 0.02 1.0 T 7 -164.8844492 -0.296317E-04 0.952E-03 0.02 1.1 T 8 -164.8844522 -0.300489E-05 0.320E-03 0.02 3.2 T 9 -164.8844524 -0.174281E-06 0.360E-03 0.02 2.8 T 10 -164.8844526 -0.190190E-06 0.305E-03 0.02 3.3 T 11 -164.8844529 -0.276215E-06 0.179E-03 0.02 5.7 T 12 -164.8844530 -0.162465E-06 0.584E-04 0.02 17.4 T 13 -164.8844530 0.591740E-09 0.564E-04 0.02 18.0 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.047 sec * total energy : -162.8015217 Eh change -0.3870022E-03 Eh gradient norm : 0.0082134 Eh/α predicted -0.2835218E-03 ( -26.74%) displ. norm : 0.5497818 α lambda -0.5017373E-03 maximum displ.: 0.3208890 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -164.8835657 -0.164884E+03 0.180E-01 0.03 0.0 T 2 -164.8144744 0.690912E-01 0.139E+00 0.15 1.0 T 3 -164.8675023 -0.530279E-01 0.320E-01 0.06 1.0 T 4 -164.8798731 -0.123707E-01 0.351E-01 0.04 1.0 T 5 -164.8797250 0.148080E-03 0.343E-01 0.02 1.0 T 6 -164.8843129 -0.458795E-02 0.156E-01 0.01 1.0 T 7 -164.8856697 -0.135673E-02 0.191E-02 0.02 1.0 T 8 -164.8856815 -0.117923E-04 0.129E-02 0.02 1.0 T 9 -164.8856897 -0.824215E-05 0.231E-03 0.02 4.4 T 10 -164.8856895 0.183217E-06 0.240E-03 0.02 4.2 T 11 -164.8856891 0.413636E-06 0.421E-03 0.02 2.4 T 12 -164.8856898 -0.696852E-06 0.909E-04 0.02 11.2 T 13 -164.8856897 0.122594E-06 0.214E-03 0.02 4.7 T 14 -164.8856899 -0.247179E-06 0.439E-04 0.02 23.1 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.047 sec * total energy : -162.8019376 Eh change -0.4159295E-03 Eh gradient norm : 0.0069384 Eh/α predicted -0.3266998E-03 ( -21.45%) displ. norm : 0.5913861 α lambda -0.4775309E-03 maximum displ.: 0.3377863 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -164.8831655 -0.164883E+03 0.241E-01 0.03 0.0 T 2 -164.7942462 0.889194E-01 0.163E+00 0.22 1.0 T 3 -164.8656294 -0.713833E-01 0.343E-01 0.07 1.0 T 4 -164.8728945 -0.726509E-02 0.548E-01 0.06 1.0 T 5 -164.8838317 -0.109371E-01 0.252E-01 0.02 1.0 T 6 -164.8846409 -0.809278E-03 0.219E-01 0.00 1.0 T 7 -164.8869963 -0.235537E-02 0.323E-02 0.02 1.0 T 8 -164.8870656 -0.692733E-04 0.987E-03 0.02 1.0 T 9 -164.8870659 -0.337973E-06 0.418E-03 0.02 2.4 T 10 -164.8870670 -0.104351E-05 0.150E-03 0.02 6.8 T 11 -164.8870669 0.534554E-07 0.202E-03 0.02 5.0 T 12 -164.8870671 -0.155705E-06 0.845E-04 0.02 12.0 T 13 -164.8870670 0.791900E-07 0.180E-03 0.02 5.6 T 14 -164.8870671 -0.148454E-06 0.282E-04 0.02 36.0 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.047 sec * total energy : -162.8023399 Eh change -0.4023337E-03 Eh gradient norm : 0.0071108 Eh/α predicted -0.3222718E-03 ( -19.90%) displ. norm : 0.6277220 α lambda -0.4798517E-03 maximum displ.: 0.3489566 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -164.8827523 -0.164883E+03 0.261E-01 0.04 0.0 T 2 -164.7871515 0.956008E-01 0.168E+00 0.22 1.0 T 3 -164.8614441 -0.742926E-01 0.396E-01 0.09 1.0 T 4 -164.8651743 -0.373025E-02 0.689E-01 0.07 1.0 T 5 -164.8876090 -0.224347E-01 0.103E-01 0.02 1.0 T 6 -164.8853665 0.224250E-02 0.236E-01 0.00 1.0 T 7 -164.8880472 -0.268068E-02 0.268E-02 0.02 1.0 T 8 -164.8881475 -0.100276E-03 0.153E-02 0.01 1.0 T 9 -164.8881500 -0.251017E-05 0.520E-03 0.01 2.0 T 10 -164.8881527 -0.269637E-05 0.533E-03 0.02 1.9 T 11 -164.8881542 -0.147074E-05 0.950E-04 0.02 10.7 T 12 -164.8881537 0.434302E-06 0.286E-03 0.02 3.6 T 13 -164.8881541 -0.391912E-06 0.976E-04 0.02 10.4 T 14 -164.8881542 -0.441781E-07 0.571E-04 0.02 17.8 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.047 sec * total energy : -162.8027566 Eh change -0.4166231E-03 Eh gradient norm : 0.0073304 Eh/α predicted -0.3344657E-03 ( -19.72%) displ. norm : 0.6612905 α lambda -0.5302803E-03 maximum displ.: 0.3618126 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -164.8826188 -0.164883E+03 0.275E-01 0.04 0.0 T 2 -164.7810783 0.101541E+00 0.172E+00 0.22 1.0 T 3 -164.8588948 -0.778165E-01 0.422E-01 0.09 1.0 T 4 -164.8607708 -0.187606E-02 0.756E-01 0.07 1.0 T 5 -164.8887411 -0.279702E-01 0.768E-02 0.02 1.0 T 6 -164.8860372 0.270387E-02 0.244E-01 0.00 1.0 T 7 -164.8889372 -0.289999E-02 0.260E-02 0.02 1.0 T 8 -164.8890318 -0.945856E-04 0.186E-02 0.01 1.0 T 9 -164.8890416 -0.988168E-05 0.894E-03 0.01 1.1 T 10 -164.8890449 -0.329470E-05 0.867E-03 0.01 1.2 T 11 -164.8890487 -0.371594E-05 0.123E-03 0.01 8.3 T 12 -164.8890477 0.903981E-06 0.416E-03 0.01 2.4 T 13 -164.8890485 -0.771840E-06 0.152E-03 0.01 6.7 T 14 -164.8890487 -0.149729E-06 0.587E-04 0.01 17.3 T 15 -164.8890487 -0.635868E-08 0.230E-04 0.01 44.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.047 sec * total energy : -162.8032190 Eh change -0.4624588E-03 Eh gradient norm : 0.0070328 Eh/α predicted -0.3810916E-03 ( -17.59%) displ. norm : 0.6969919 α lambda -0.5530822E-03 maximum displ.: 0.3877081 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -164.8829132 -0.164883E+03 0.245E-01 0.04 0.0 T 2 -164.7876666 0.952466E-01 0.160E+00 0.17 1.0 T 3 -164.8565291 -0.688625E-01 0.441E-01 0.10 1.0 T 4 -164.8612212 -0.469207E-02 0.736E-01 0.07 1.0 T 5 -164.8872399 -0.260187E-01 0.110E-01 0.03 1.0 T 6 -164.8850864 0.215350E-02 0.265E-01 0.01 1.0 T 7 -164.8882779 -0.319154E-02 0.908E-02 0.01 1.0 T 8 -164.8886393 -0.361423E-03 0.172E-02 0.01 1.0 T 9 -164.8886379 0.146678E-05 0.275E-02 0.01 1.0 T 10 -164.8886680 -0.301463E-04 0.939E-03 0.01 1.1 T 11 -164.8886730 -0.495258E-05 0.279E-03 0.01 3.6 T 12 -164.8886727 0.217256E-06 0.273E-03 0.01 3.7 T 13 -164.8886729 -0.124144E-06 0.388E-03 0.01 2.6 T 14 -164.8886737 -0.871666E-06 0.627E-04 0.01 16.2 T 15 -164.8886737 0.852623E-09 0.385E-04 0.01 26.4 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.047 sec * total energy : -162.8037019 Eh change -0.4829154E-03 Eh gradient norm : 0.0071523 Eh/α predicted -0.4108850E-03 ( -14.92%) displ. norm : 0.7109859 α lambda -0.5584297E-03 maximum displ.: 0.4006186 α in ANC's #2, #4, #7, ... * RMSD in coord.: 0.8319522 α energy gain -0.3272620E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8581462493500614E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010052 0.010107 0.010261 0.010430 0.010640 0.010692 0.010863 0.010902 0.011273 0.011357 0.011526 Highest eigenvalues 2.159298 2.247716 2.248164 2.251511 2.339657 2.370370 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -164.8839078 -0.164884E+03 0.222E-01 0.04 0.0 T 2 -164.8001772 0.837306E-01 0.146E+00 0.13 1.0 T 3 -164.8545167 -0.543395E-01 0.460E-01 0.11 1.0 T 4 -164.8641992 -0.968253E-02 0.690E-01 0.06 1.0 T 5 -164.8861943 -0.219950E-01 0.153E-01 0.04 1.0 T 6 -164.8853635 0.830725E-03 0.265E-01 0.02 1.0 T 7 -164.8880193 -0.265581E-02 0.145E-01 0.01 1.0 T 8 -164.8889242 -0.904893E-03 0.302E-02 0.00 1.0 T 9 -164.8890028 -0.785415E-04 0.216E-02 0.01 1.0 T 10 -164.8890242 -0.214082E-04 0.741E-03 0.01 1.4 T 11 -164.8890291 -0.493750E-05 0.609E-03 0.01 1.7 T 12 -164.8890302 -0.107664E-05 0.269E-03 0.01 3.8 T 13 -164.8890300 0.161027E-06 0.419E-03 0.01 2.4 T 14 -164.8890312 -0.117633E-05 0.899E-04 0.01 11.3 T 15 -164.8890312 -0.337602E-08 0.531E-04 0.01 19.1 T 16 -164.8890312 -0.162848E-07 0.277E-04 0.01 36.6 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.047 sec * total energy : -162.8041783 Eh change -0.4763114E-03 Eh gradient norm : 0.0078283 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0822324 α lambda -0.1291860E-03 maximum displ.: 0.0411062 α in ANC's #2, #5, #13, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -164.8899857 -0.164890E+03 0.462E-02 0.01 0.0 T 2 -164.8807714 0.921426E-02 0.389E-01 0.06 1.0 T 3 -164.8900679 -0.929651E-02 0.322E-02 0.01 1.0 T 4 -164.8896399 0.428008E-03 0.513E-02 0.02 1.0 T 5 -164.8900974 -0.457467E-03 0.145E-02 0.01 1.0 T 6 -164.8901052 -0.782979E-05 0.830E-03 0.01 1.2 T 7 -164.8901044 0.801406E-06 0.935E-03 0.01 1.1 T 8 -164.8901082 -0.375873E-05 0.247E-03 0.01 4.1 T 9 -164.8901084 -0.185201E-06 0.168E-03 0.01 6.0 T 10 -164.8901084 -0.707865E-07 0.127E-03 0.01 8.0 T 11 -164.8901085 -0.391267E-07 0.910E-04 0.01 11.2 T 12 -164.8901085 -0.401452E-07 0.152E-04 0.01 66.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.047 sec * total energy : -162.8043043 Eh change -0.1260496E-03 Eh gradient norm : 0.0042817 Eh/α predicted -0.7483707E-04 ( -40.63%) displ. norm : 0.2796853 α lambda -0.3304076E-03 maximum displ.: 0.1381945 α in ANC's #2, #5, #13, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -164.8905533 -0.164891E+03 0.135E-01 0.01 0.0 T 2 -164.8636393 0.269140E-01 0.708E-01 0.11 1.0 T 3 -164.8863107 -0.226714E-01 0.273E-01 0.02 1.0 T 4 -164.8894771 -0.316634E-02 0.171E-01 0.02 1.0 T 5 -164.8802940 0.918311E-02 0.468E-01 0.04 1.0 T 6 -164.8908514 -0.105575E-01 0.112E-01 0.01 1.0 T 7 -164.8912543 -0.402877E-03 0.672E-02 0.01 1.0 T 8 -164.8914731 -0.218825E-03 0.155E-02 0.01 1.0 T 9 -164.8914817 -0.856174E-05 0.600E-03 0.01 1.7 T 10 -164.8914834 -0.176984E-05 0.885E-04 0.01 11.5 T 11 -164.8914827 0.794007E-06 0.398E-03 0.01 2.6 T 12 -164.8914834 -0.771011E-06 0.906E-04 0.01 11.2 T 13 -164.8914834 -0.102345E-07 0.801E-04 0.01 12.7 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.047 sec * total energy : -162.8045341 Eh change -0.2297594E-03 Eh gradient norm : 0.0051111 Eh/α predicted -0.1781310E-03 ( -22.47%) displ. norm : 0.2724852 α lambda -0.1855845E-03 maximum displ.: 0.1419769 α in ANC's #2, #5, #13, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -164.8911522 -0.164891E+03 0.915E-02 0.01 0.0 T 2 -164.8794689 0.116833E-01 0.541E-01 0.04 1.0 T 3 -164.8906645 -0.111956E-01 0.992E-02 0.00 1.0 T 4 -164.8897631 0.901463E-03 0.924E-02 0.03 1.0 T 5 -164.8898638 -0.100728E-03 0.175E-01 0.01 1.0 T 6 -164.8895820 0.281826E-03 0.190E-01 0.01 1.0 T 7 -164.8914032 -0.182118E-02 0.282E-02 0.01 1.0 T 8 -164.8914382 -0.350238E-04 0.766E-03 0.01 1.3 T 9 -164.8914395 -0.136268E-05 0.641E-03 0.01 1.6 T 10 -164.8914415 -0.198347E-05 0.848E-04 0.01 12.0 T 11 -164.8914415 -0.131705E-07 0.554E-04 0.01 18.3 T 12 -164.8914415 0.298343E-09 0.369E-04 0.01 27.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.047 sec * total energy : -162.8046853 Eh change -0.1512267E-03 Eh gradient norm : 0.0071305 Eh/α predicted -0.9968190E-04 ( -34.08%) displ. norm : 0.3738737 α lambda -0.2411825E-03 maximum displ.: 0.1974062 α in ANC's #2, #5, #13, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -164.8906835 -0.164891E+03 0.766E-02 0.01 0.0 T 2 -164.8825243 0.815915E-02 0.413E-01 0.02 1.0 T 3 -164.8901304 -0.760606E-02 0.101E-01 0.01 1.0 T 4 -164.8900974 0.329663E-04 0.797E-02 0.01 1.0 T 5 -164.8877307 0.236675E-02 0.148E-01 0.04 1.0 T 6 -164.8907903 -0.305966E-02 0.123E-02 0.01 1.0 T 7 -164.8907377 0.526569E-04 0.344E-02 0.01 1.0 T 8 -164.8907986 -0.609364E-04 0.986E-03 0.01 1.0 T 9 -164.8908031 -0.445712E-05 0.308E-03 0.01 3.3 T 10 -164.8908030 0.358282E-07 0.319E-03 0.01 3.2 T 11 -164.8908036 -0.537777E-06 0.389E-04 0.01 26.1 T 12 -164.8908036 0.647273E-08 0.608E-04 0.01 16.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.047 sec * total energy : -162.8048920 Eh change -0.2066743E-03 Eh gradient norm : 0.0067939 Eh/α predicted -0.1374487E-03 ( -33.50%) displ. norm : 0.4986266 α lambda -0.3187365E-03 maximum displ.: 0.2675544 α in ANC's #2, #5, #13, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -164.8894525 -0.164889E+03 0.809E-02 0.02 0.0 T 2 -164.8722130 0.172396E-01 0.310E-01 0.05 1.0 T 3 -164.8891768 -0.169638E-01 0.779E-02 0.02 1.0 T 4 -164.8863143 0.286251E-02 0.266E-01 0.01 1.0 T 5 -164.8894713 -0.315706E-02 0.729E-02 0.00 1.0 T 6 -164.8890030 0.468313E-03 0.128E-01 0.01 1.0 T 7 -164.8896099 -0.606872E-03 0.668E-02 0.01 1.0 T 8 -164.8898504 -0.240488E-03 0.783E-03 0.01 1.3 T 9 -164.8898538 -0.339773E-05 0.313E-03 0.01 3.2 T 10 -164.8898530 0.754776E-06 0.487E-03 0.01 2.1 T 11 -164.8898542 -0.115277E-05 0.846E-04 0.01 12.0 T 12 -164.8898542 -0.510910E-07 0.253E-04 0.01 40.2 T 13 -164.8898542 0.100166E-07 0.446E-04 0.01 22.8 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.047 sec * total energy : -162.8051652 Eh change -0.2732568E-03 Eh gradient norm : 0.0057242 Eh/α predicted -0.1990012E-03 ( -27.17%) displ. norm : 0.5626668 α lambda -0.3523166E-03 maximum displ.: 0.3068610 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -164.8879417 -0.164888E+03 0.112E-01 0.03 0.0 T 2 -164.8567804 0.311613E-01 0.742E-01 0.04 1.0 T 3 -164.8704733 -0.136930E-01 0.311E-01 0.06 1.0 T 4 -164.8835457 -0.130724E-01 0.314E-01 0.02 1.0 T 5 -164.8841820 -0.636227E-03 0.278E-01 0.03 1.0 T 6 -164.8881024 -0.392041E-02 0.116E-01 0.01 1.0 T 7 -164.8886816 -0.579199E-03 0.982E-02 0.01 1.0 T 8 -164.8891004 -0.418816E-03 0.266E-02 0.00 1.0 T 9 -164.8891970 -0.966246E-04 0.736E-03 0.00 1.4 T 10 -164.8892070 -0.995273E-05 0.163E-03 0.01 6.2 T 11 -164.8892069 0.593261E-07 0.228E-03 0.01 4.5 T 12 -164.8892071 -0.231897E-06 0.123E-03 0.01 8.2 T 13 -164.8892067 0.405642E-06 0.256E-03 0.01 4.0 T 14 -164.8892072 -0.487069E-06 0.269E-04 0.01 37.8 T 15 -164.8892072 -0.142256E-08 0.317E-04 0.01 32.1 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.047 sec * total energy : -162.8054702 Eh change -0.3049676E-03 Eh gradient norm : 0.0065506 Eh/α predicted -0.2319450E-03 ( -23.94%) displ. norm : 0.5786649 α lambda -0.3855563E-03 maximum displ.: 0.3215345 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -164.8871555 -0.164887E+03 0.146E-01 0.03 0.0 T 2 -164.8247337 0.624218E-01 0.116E+00 0.08 1.0 T 3 -164.8633749 -0.386412E-01 0.369E-01 0.07 1.0 T 4 -164.8782010 -0.148261E-01 0.447E-01 0.03 1.0 T 5 -164.8831712 -0.497019E-02 0.286E-01 0.05 1.0 T 6 -164.8868558 -0.368462E-02 0.214E-01 0.01 1.0 T 7 -164.8887145 -0.185862E-02 0.114E-01 0.01 1.0 T 8 -164.8893548 -0.640375E-03 0.221E-02 0.00 1.0 T 9 -164.8894297 -0.748508E-04 0.826E-03 0.01 1.2 T 10 -164.8894395 -0.979341E-05 0.384E-03 0.01 2.6 T 11 -164.8894407 -0.122861E-05 0.364E-03 0.01 2.8 T 12 -164.8894414 -0.652320E-06 0.103E-03 0.01 9.9 T 13 -164.8894408 0.612569E-06 0.311E-03 0.01 3.3 T 14 -164.8894415 -0.758782E-06 0.232E-04 0.01 43.7 T 15 -164.8894415 0.107236E-07 0.329E-04 0.01 30.9 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.047 sec * total energy : -162.8058117 Eh change -0.3414854E-03 Eh gradient norm : 0.0080949 Eh/α predicted -0.2573309E-03 ( -24.64%) displ. norm : 0.6070754 α lambda -0.4627617E-03 maximum displ.: 0.3435225 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -164.8872752 -0.164887E+03 0.178E-01 0.04 0.0 T 2 -164.7992730 0.880022E-01 0.140E+00 0.13 1.0 T 3 -164.8622779 -0.630050E-01 0.386E-01 0.07 1.0 T 4 -164.8742684 -0.119904E-01 0.534E-01 0.03 1.0 T 5 -164.8844064 -0.101380E-01 0.276E-01 0.05 1.0 T 6 -164.8874950 -0.308863E-02 0.230E-01 0.02 1.0 T 7 -164.8897252 -0.223014E-02 0.118E-01 0.01 1.0 T 8 -164.8904594 -0.734277E-03 0.187E-02 0.01 1.0 T 9 -164.8905098 -0.503112E-04 0.703E-03 0.01 1.4 T 10 -164.8905111 -0.133273E-05 0.582E-03 0.01 1.7 T 11 -164.8905135 -0.244895E-05 0.537E-03 0.01 1.9 T 12 -164.8905148 -0.124594E-05 0.170E-03 0.01 6.0 T 13 -164.8905147 0.115086E-06 0.292E-03 0.01 3.5 T 14 -164.8905153 -0.618414E-06 0.327E-04 0.01 31.0 T 15 -164.8905153 0.959326E-08 0.360E-04 0.01 28.2 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.047 sec * total energy : -162.8062251 Eh change -0.4134323E-03 Eh gradient norm : 0.0084719 Eh/α predicted -0.3166554E-03 ( -23.41%) displ. norm : 0.6548331 α lambda -0.5296765E-03 maximum displ.: 0.3763972 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -164.8874354 -0.164887E+03 0.196E-01 0.04 0.0 T 2 -164.7865661 0.100869E+00 0.150E+00 0.16 1.0 T 3 -164.8624104 -0.758443E-01 0.395E-01 0.07 1.0 T 4 -164.8738132 -0.114028E-01 0.548E-01 0.03 1.0 T 5 -164.8843864 -0.105732E-01 0.295E-01 0.05 1.0 T 6 -164.8881716 -0.378519E-02 0.226E-01 0.01 1.0 T 7 -164.8903796 -0.220805E-02 0.118E-01 0.02 1.0 T 8 -164.8911117 -0.732065E-03 0.175E-02 0.01 1.0 T 9 -164.8911519 -0.402359E-04 0.432E-03 0.01 2.4 T 10 -164.8911500 0.192072E-05 0.651E-03 0.01 1.6 T 11 -164.8911513 -0.134384E-05 0.670E-03 0.01 1.5 T 12 -164.8911535 -0.220377E-05 0.180E-03 0.01 5.6 T 13 -164.8911535 0.472386E-07 0.289E-03 0.01 3.5 T 14 -164.8911541 -0.580471E-06 0.396E-04 0.01 25.6 T 15 -164.8911541 0.663366E-08 0.381E-04 0.01 26.7 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.047 sec * total energy : -162.8066901 Eh change -0.4649629E-03 Eh gradient norm : 0.0073363 Eh/α predicted -0.3784072E-03 ( -18.62%) displ. norm : 0.6869244 α lambda -0.5159914E-03 maximum displ.: 0.4008686 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -164.8871663 -0.164887E+03 0.191E-01 0.04 0.0 T 2 -164.7844593 0.102707E+00 0.149E+00 0.15 1.0 T 3 -164.8619506 -0.774913E-01 0.399E-01 0.06 1.0 T 4 -164.8769138 -0.149632E-01 0.475E-01 0.01 1.0 T 5 -164.8860656 -0.915182E-02 0.259E-01 0.04 1.0 T 6 -164.8881370 -0.207134E-02 0.160E-01 0.01 1.0 T 7 -164.8899364 -0.179940E-02 0.103E-01 0.02 1.0 T 8 -164.8904844 -0.548080E-03 0.169E-02 0.01 1.0 T 9 -164.8905272 -0.427389E-04 0.493E-03 0.02 2.1 T 10 -164.8905271 0.638084E-07 0.455E-03 0.02 2.2 T 11 -164.8905277 -0.574375E-06 0.465E-03 0.02 2.2 T 12 -164.8905288 -0.109396E-05 0.143E-03 0.02 7.1 T 13 -164.8905286 0.190000E-06 0.245E-03 0.02 4.1 T 14 -164.8905290 -0.420416E-06 0.342E-04 0.02 29.7 T 15 -164.8905290 0.842360E-08 0.325E-04 0.02 31.3 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.047 sec * total energy : -162.8071360 Eh change -0.4459624E-03 Eh gradient norm : 0.0059491 Eh/α predicted -0.3797379E-03 ( -14.85%) displ. norm : 0.6665166 α lambda -0.4547797E-03 maximum displ.: 0.3950470 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -164.8875363 -0.164888E+03 0.168E-01 0.04 0.0 T 2 -164.7923917 0.951445E-01 0.141E+00 0.13 1.0 T 3 -164.8626806 -0.702889E-01 0.394E-01 0.06 1.0 T 4 -164.8806551 -0.179744E-01 0.369E-01 0.01 1.0 T 5 -164.8887485 -0.809343E-02 0.150E-01 0.02 1.0 T 6 -164.8896607 -0.912168E-03 0.627E-02 0.01 1.0 T 7 -164.8897115 -0.508039E-04 0.723E-02 0.02 1.0 T 8 -164.8899307 -0.219227E-03 0.297E-02 0.01 1.0 T 9 -164.8900167 -0.860000E-04 0.285E-03 0.02 3.6 T 10 -164.8900159 0.769249E-06 0.337E-03 0.02 3.0 T 11 -164.8900163 -0.350795E-06 0.333E-03 0.02 3.0 T 12 -164.8900169 -0.636451E-06 0.892E-04 0.02 11.4 T 13 -164.8900168 0.963144E-07 0.129E-03 0.02 7.9 T 14 -164.8900170 -0.159996E-06 0.200E-04 0.02 50.9 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.047 sec * total energy : -162.8075307 Eh change -0.3946929E-03 Eh gradient norm : 0.0052159 Eh/α predicted -0.3284070E-03 ( -16.79%) displ. norm : 0.6431074 α lambda -0.4175245E-03 maximum displ.: 0.3863841 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -164.8887639 -0.164889E+03 0.141E-01 0.04 0.0 T 2 -164.8091750 0.795889E-01 0.125E+00 0.09 1.0 T 3 -164.8661548 -0.569798E-01 0.378E-01 0.05 1.0 T 4 -164.8829201 -0.167653E-01 0.291E-01 0.03 1.0 T 5 -164.8901619 -0.724173E-02 0.694E-02 0.02 1.0 T 6 -164.8894952 0.666614E-03 0.121E-01 0.02 1.0 T 7 -164.8902915 -0.796256E-03 0.274E-02 0.01 1.0 T 8 -164.8903550 -0.634800E-04 0.114E-02 0.02 1.0 T 9 -164.8903752 -0.202523E-04 0.816E-03 0.02 1.2 T 10 -164.8903784 -0.313138E-05 0.331E-03 0.02 3.1 T 11 -164.8903798 -0.145116E-05 0.114E-03 0.02 8.9 T 12 -164.8903798 -0.205039E-07 0.675E-04 0.02 15.0 T 13 -164.8903798 0.226331E-07 0.667E-04 0.02 15.2 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.047 sec * total energy : -162.8078900 Eh change -0.3592922E-03 Eh gradient norm : 0.0054175 Eh/α predicted -0.2951053E-03 ( -17.86%) displ. norm : 0.6281608 α lambda -0.3848420E-03 maximum displ.: 0.3826613 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -164.8906708 -0.164891E+03 0.112E-01 0.03 0.0 T 2 -164.8410412 0.496296E-01 0.917E-01 0.04 1.0 T 3 -164.8754833 -0.344422E-01 0.311E-01 0.04 1.0 T 4 -164.8846437 -0.916041E-02 0.241E-01 0.04 1.0 T 5 -164.8914505 -0.680671E-02 0.510E-02 0.02 1.0 T 6 -164.8904914 0.959019E-03 0.127E-01 0.02 1.0 T 7 -164.8913955 -0.904057E-03 0.402E-02 0.02 1.0 T 8 -164.8914663 -0.707948E-04 0.156E-02 0.02 1.0 T 9 -164.8915056 -0.393414E-04 0.557E-03 0.02 1.8 T 10 -164.8915100 -0.432266E-05 0.150E-03 0.02 6.8 T 11 -164.8915101 -0.141476E-06 0.722E-04 0.02 14.1 T 12 -164.8915101 0.236503E-07 0.819E-04 0.02 12.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.047 sec * total energy : -162.8082209 Eh change -0.3308351E-03 Eh gradient norm : 0.0059217 Eh/α predicted -0.2683480E-03 ( -18.89%) displ. norm : 0.6172210 α lambda -0.3520724E-03 maximum displ.: 0.3810669 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -164.8922042 -0.164892E+03 0.977E-02 0.03 0.0 T 2 -164.8657188 0.264854E-01 0.492E-01 0.02 1.0 T 3 -164.8900042 -0.242853E-01 0.146E-01 0.02 1.0 T 4 -164.8883456 0.165855E-02 0.192E-01 0.05 1.0 T 5 -164.8916002 -0.325461E-02 0.117E-01 0.01 1.0 T 6 -164.8919800 -0.379822E-03 0.111E-01 0.03 1.0 T 7 -164.8927560 -0.775913E-03 0.130E-02 0.02 1.0 T 8 -164.8927657 -0.970546E-05 0.682E-03 0.02 1.5 T 9 -164.8927698 -0.415532E-05 0.674E-03 0.02 1.5 T 10 -164.8927727 -0.293325E-05 0.216E-03 0.02 4.7 T 11 -164.8927730 -0.260399E-06 0.768E-04 0.02 13.2 T 12 -164.8927731 -0.764146E-07 0.268E-04 0.02 37.8 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.047 sec * total energy : -162.8085279 Eh change -0.3070222E-03 Eh gradient norm : 0.0056272 Eh/α predicted -0.2431019E-03 ( -20.82%) displ. norm : 0.6386715 α lambda -0.3429141E-03 maximum displ.: 0.3991479 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -164.8932514 -0.164893E+03 0.959E-02 0.04 0.0 T 2 -164.8650794 0.281720E-01 0.386E-01 0.08 1.0 T 3 -164.8915950 -0.265156E-01 0.122E-01 0.05 1.0 T 4 -164.8920994 -0.504381E-03 0.193E-01 0.02 1.0 T 5 -164.8933550 -0.125559E-02 0.665E-02 0.01 1.0 T 6 -164.8930155 0.339464E-03 0.108E-01 0.03 1.0 T 7 -164.8936791 -0.663608E-03 0.340E-02 0.02 1.0 T 8 -164.8937490 -0.699334E-04 0.702E-03 0.02 1.4 T 9 -164.8937518 -0.276604E-05 0.357E-03 0.02 2.8 T 10 -164.8937524 -0.562876E-06 0.130E-03 0.02 7.8 T 11 -164.8937524 -0.655105E-07 0.621E-04 0.02 16.3 T 12 -164.8937525 -0.180681E-07 0.441E-04 0.02 23.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.047 sec * total energy : -162.8088286 Eh change -0.3006954E-03 Eh gradient norm : 0.0046144 Eh/α predicted -0.2413946E-03 ( -19.72%) displ. norm : 0.6566049 α lambda -0.3260238E-03 maximum displ.: 0.4152805 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -164.8938198 -0.164894E+03 0.973E-02 0.04 0.0 T 2 -164.8641610 0.296588E-01 0.413E-01 0.10 1.0 T 3 -164.8913385 -0.271776E-01 0.137E-01 0.05 1.0 T 4 -164.8935028 -0.216421E-02 0.130E-01 0.02 1.0 T 5 -164.8923507 0.115206E-02 0.135E-01 0.01 1.0 T 6 -164.8934397 -0.108896E-02 0.113E-01 0.03 1.0 T 7 -164.8942392 -0.799574E-03 0.141E-02 0.03 1.0 T 8 -164.8942581 -0.188733E-04 0.681E-03 0.02 1.5 T 9 -164.8942620 -0.393527E-05 0.391E-03 0.02 2.6 T 10 -164.8942629 -0.869146E-06 0.955E-04 0.02 10.6 T 11 -164.8942629 0.420506E-07 0.126E-03 0.02 8.1 T 12 -164.8942629 -0.598675E-07 0.410E-04 0.02 24.8 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.047 sec * total energy : -162.8091162 Eh change -0.2875823E-03 Eh gradient norm : 0.0038748 Eh/α predicted -0.2332914E-03 ( -18.88%) displ. norm : 0.6589755 α lambda -0.3108950E-03 maximum displ.: 0.4207468 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -164.8950012 -0.164895E+03 0.899E-02 0.03 0.0 T 2 -164.8849750 0.100263E-01 0.293E-01 0.04 1.0 T 3 -164.8903299 -0.535487E-02 0.163E-01 0.06 1.0 T 4 -164.8931173 -0.278747E-02 0.135E-01 0.01 1.0 T 5 -164.8929770 0.140370E-03 0.182E-01 0.04 1.0 T 6 -164.8944908 -0.151385E-02 0.973E-02 0.03 1.0 T 7 -164.8950495 -0.558704E-03 0.336E-02 0.03 1.0 T 8 -164.8951332 -0.836664E-04 0.783E-03 0.02 1.3 T 9 -164.8951395 -0.627984E-05 0.223E-03 0.02 4.6 T 10 -164.8951397 -0.224899E-06 0.103E-03 0.02 9.9 T 11 -164.8951397 0.294949E-08 0.838E-04 0.02 12.1 T 12 -164.8951397 -0.257122E-07 0.561E-04 0.02 18.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.046 sec * total energy : -162.8093910 Eh change -0.2748786E-03 Eh gradient norm : 0.0049732 Eh/α predicted -0.2229518E-03 ( -18.89%) displ. norm : 0.6569601 α lambda -0.3075254E-03 maximum displ.: 0.4244593 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -164.8939916 -0.164894E+03 0.852E-02 0.02 0.0 T 2 -164.8935905 0.401055E-03 0.152E-01 0.02 1.0 T 3 -164.8922794 0.131116E-02 0.182E-01 0.02 1.0 T 4 -164.8933815 -0.110214E-02 0.118E-01 0.02 1.0 T 5 -164.8931128 0.268677E-03 0.113E-01 0.02 1.0 T 6 -164.8927428 0.370060E-03 0.885E-02 0.04 1.0 T 7 -164.8940380 -0.129520E-02 0.756E-03 0.02 1.3 T 8 -164.8940301 0.792302E-05 0.114E-02 0.02 1.0 T 9 -164.8940388 -0.875186E-05 0.261E-03 0.02 3.9 T 10 -164.8940390 -0.216054E-06 0.214E-03 0.02 4.7 T 11 -164.8940392 -0.209562E-06 0.107E-03 0.02 9.5 T 12 -164.8940393 -0.433556E-07 0.338E-04 0.02 30.1 T 13 -164.8940393 -0.820725E-08 0.128E-04 0.02 79.2 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.047 sec * total energy : -162.8096690 Eh change -0.2779643E-03 Eh gradient norm : 0.0060811 Eh/α predicted -0.2201274E-03 ( -20.81%) displ. norm : 0.6521588 α lambda -0.3577200E-03 maximum displ.: 0.4209560 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -164.8966390 -0.164897E+03 0.107E-01 0.01 0.0 T 2 -164.8756233 0.210157E-01 0.380E-01 0.17 1.0 T 3 -164.8959828 -0.203595E-01 0.173E-01 0.02 1.0 T 4 -164.8959307 0.521616E-04 0.111E-01 0.01 1.0 T 5 -164.8956166 0.314038E-03 0.126E-01 0.05 1.0 T 6 -164.8972230 -0.160638E-02 0.680E-02 0.02 1.0 T 7 -164.8974709 -0.247909E-03 0.229E-02 0.01 1.0 T 8 -164.8975473 -0.763205E-04 0.106E-02 0.02 1.0 T 9 -164.8975543 -0.704651E-05 0.382E-03 0.02 2.7 T 10 -164.8975561 -0.183123E-05 0.155E-03 0.02 6.6 T 11 -164.8975565 -0.367199E-06 0.632E-04 0.02 16.1 T 12 -164.8975565 0.223136E-07 0.573E-04 0.02 17.7 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -162.8099871 Eh change -0.3180852E-03 Eh gradient norm : 0.0081166 Eh/α predicted -0.2549317E-03 ( -19.85%) displ. norm : 0.7360680 α lambda -0.4617034E-03 maximum displ.: 0.4838121 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -164.8919287 -0.164892E+03 0.144E-01 0.02 0.0 T 2 -164.8685300 0.233987E-01 0.385E-01 0.18 1.0 T 3 -164.8753827 -0.685272E-02 0.569E-01 0.01 1.0 T 4 -164.8919158 -0.165332E-01 0.174E-01 0.03 1.0 T 5 -164.8910662 0.849587E-03 0.162E-01 0.02 1.0 T 6 -164.8937995 -0.273327E-02 0.106E-01 0.03 1.0 T 7 -164.8942150 -0.415479E-03 0.637E-02 0.01 1.0 T 8 -164.8943895 -0.174485E-03 0.418E-02 0.02 1.0 T 9 -164.8944907 -0.101196E-03 0.157E-02 0.02 1.0 T 10 -164.8945029 -0.122539E-04 0.620E-03 0.02 1.6 T 11 -164.8945043 -0.141148E-05 0.447E-03 0.02 2.3 T 12 -164.8945045 -0.172226E-06 0.288E-03 0.02 3.5 T 13 -164.8945055 -0.999401E-06 0.315E-04 0.02 32.3 T 14 -164.8945055 -0.476663E-08 0.198E-04 0.02 51.4 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.047 sec * total energy : -162.8104004 Eh change -0.4133040E-03 Eh gradient norm : 0.0083153 Eh/α predicted -0.3559288E-03 ( -13.88%) displ. norm : 0.6789782 α lambda -0.5452227E-03 maximum displ.: 0.4394552 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -164.8879629 -0.164888E+03 0.223E-01 0.05 0.0 T 2 -164.8583778 0.295851E-01 0.467E-01 0.27 1.0 T 3 -164.8677269 -0.934910E-02 0.680E-01 0.01 1.0 T 4 -164.8838706 -0.161437E-01 0.295E-01 0.06 1.0 T 5 -164.8959675 -0.120969E-01 0.728E-02 0.02 1.0 T 6 -164.8952520 0.715548E-03 0.926E-02 0.01 1.0 T 7 -164.8957996 -0.547624E-03 0.642E-02 0.00 1.0 T 8 -164.8962738 -0.474225E-03 0.161E-02 0.01 1.0 T 9 -164.8962936 -0.197585E-04 0.730E-03 0.01 1.4 T 10 -164.8963024 -0.885664E-05 0.175E-03 0.01 5.8 T 11 -164.8963014 0.107127E-05 0.261E-03 0.01 3.9 T 12 -164.8963015 -0.905030E-07 0.246E-03 0.01 4.1 T 13 -164.8963026 -0.116223E-05 0.243E-04 0.01 41.8 T 14 -164.8963026 -0.289378E-08 0.181E-04 0.01 56.2 T 15 -164.8963026 0.800580E-08 0.251E-04 0.01 40.4 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.047 sec * total energy : -162.8108498 Eh change -0.4493700E-03 Eh gradient norm : 0.0087832 Eh/α predicted -0.3982912E-03 ( -11.37%) displ. norm : 0.6996048 α lambda -0.5252225E-03 maximum displ.: 0.4603108 α in ANC's #2, #4, #3, ... * RMSD in coord.: 1.1788484 α energy gain -0.7147811E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8890505085462519E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010092 0.010171 0.010319 0.010520 0.010634 0.010792 0.010843 0.011131 0.011385 0.011552 0.011673 Highest eigenvalues 2.157202 2.246700 2.250182 2.254152 2.328266 2.330650 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -164.8824614 -0.164882E+03 0.244E-01 0.06 0.0 T 2 -164.8501133 0.323481E-01 0.497E-01 0.26 1.0 T 3 -164.8629453 -0.128320E-01 0.676E-01 0.01 1.0 T 4 -164.8774568 -0.145114E-01 0.322E-01 0.06 1.0 T 5 -164.8917813 -0.143246E-01 0.835E-02 0.02 1.0 T 6 -164.8903873 0.139402E-02 0.124E-01 0.02 1.0 T 7 -164.8915913 -0.120394E-02 0.860E-02 0.01 1.0 T 8 -164.8926335 -0.104223E-02 0.145E-02 0.01 1.0 T 9 -164.8926179 0.156371E-04 0.121E-02 0.01 1.0 T 10 -164.8926442 -0.263304E-04 0.244E-03 0.01 4.2 T 11 -164.8926448 -0.639392E-06 0.106E-03 0.01 9.6 T 12 -164.8926448 0.326402E-07 0.850E-04 0.01 11.9 T 13 -164.8926447 0.737136E-07 0.820E-04 0.01 12.4 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.046 sec * total energy : -162.8112586 Eh change -0.4088906E-03 Eh gradient norm : 0.0093904 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0830029 α lambda -0.2035374E-03 maximum displ.: 0.0364594 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -164.8959475 -0.164896E+03 0.327E-02 0.01 0.0 T 2 -164.8832437 0.127038E-01 0.261E-01 0.06 1.0 T 3 -164.8959711 -0.127273E-01 0.316E-02 0.00 1.0 T 4 -164.8958244 0.146645E-03 0.554E-02 0.00 1.0 T 5 -164.8960961 -0.271638E-03 0.116E-02 0.01 1.0 T 6 -164.8961037 -0.759854E-05 0.572E-03 0.01 1.8 T 7 -164.8961016 0.203254E-05 0.850E-03 0.01 1.2 T 8 -164.8961060 -0.435086E-05 0.104E-03 0.01 9.8 T 9 -164.8961060 -0.518501E-07 0.720E-04 0.01 14.1 T 10 -164.8961061 -0.177417E-07 0.424E-04 0.01 24.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.046 sec * total energy : -162.8114150 Eh change -0.1563174E-03 Eh gradient norm : 0.0035475 Eh/α predicted -0.1040042E-03 ( -33.47%) displ. norm : 0.1788572 α lambda -0.2020994E-03 maximum displ.: 0.0821678 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -164.8987253 -0.164899E+03 0.405E-02 0.01 0.0 T 2 -164.8884582 0.102671E-01 0.329E-01 0.03 1.0 T 3 -164.8973022 -0.884405E-02 0.104E-01 0.01 1.0 T 4 -164.8977213 -0.419051E-03 0.846E-02 0.03 1.0 T 5 -164.8986809 -0.959675E-03 0.362E-02 0.00 1.0 T 6 -164.8987871 -0.106169E-03 0.305E-02 0.01 1.0 T 7 -164.8988413 -0.541571E-04 0.663E-03 0.01 1.5 T 8 -164.8988425 -0.118585E-05 0.128E-03 0.01 7.9 T 9 -164.8988426 -0.163662E-06 0.772E-04 0.01 13.1 T 10 -164.8988426 -0.108486E-07 0.665E-04 0.01 15.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.046 sec * total energy : -162.8115573 Eh change -0.1423689E-03 Eh gradient norm : 0.0042455 Eh/α predicted -0.1042842E-03 ( -26.75%) displ. norm : 0.2198709 α lambda -0.1477878E-03 maximum displ.: 0.1033183 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -164.8992596 -0.164899E+03 0.417E-02 0.01 0.0 T 2 -164.8924514 0.680820E-02 0.304E-01 0.02 1.0 T 3 -164.8984861 -0.603471E-02 0.861E-02 0.02 1.0 T 4 -164.8977061 0.779988E-03 0.928E-02 0.02 1.0 T 5 -164.8991113 -0.140522E-02 0.432E-02 0.02 1.0 T 6 -164.8992779 -0.166602E-03 0.340E-02 0.01 1.0 T 7 -164.8993422 -0.643334E-04 0.903E-03 0.01 1.1 T 8 -164.8993447 -0.248228E-05 0.186E-03 0.01 5.5 T 9 -164.8993450 -0.235079E-06 0.730E-04 0.01 13.9 T 10 -164.8993450 -0.300019E-07 0.539E-04 0.01 18.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.046 sec * total energy : -162.8116799 Eh change -0.1225924E-03 Eh gradient norm : 0.0059982 Eh/α predicted -0.7757425E-04 ( -36.72%) displ. norm : 0.3794875 α lambda -0.2381344E-03 maximum displ.: 0.1779927 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -164.8975630 -0.164898E+03 0.792E-02 0.01 0.0 T 2 -164.8798196 0.177434E-01 0.357E-01 0.07 1.0 T 3 -164.8969979 -0.171783E-01 0.868E-02 0.03 1.0 T 4 -164.8971478 -0.149887E-03 0.760E-02 0.01 1.0 T 5 -164.8964368 0.711025E-03 0.125E-01 0.03 1.0 T 6 -164.8981496 -0.171278E-02 0.142E-02 0.01 1.0 T 7 -164.8981553 -0.568195E-05 0.107E-02 0.01 1.0 T 8 -164.8981686 -0.133892E-04 0.273E-03 0.01 3.7 T 9 -164.8981683 0.307005E-06 0.423E-03 0.01 2.4 T 10 -164.8981691 -0.731150E-06 0.159E-03 0.01 6.4 T 11 -164.8981694 -0.323486E-06 0.103E-03 0.01 9.8 T 12 -164.8981693 0.396503E-07 0.930E-04 0.01 10.9 T 13 -164.8981695 -0.103937E-06 0.344E-04 0.01 29.5 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.048 sec * total energy : -162.8118817 Eh change -0.2017646E-03 Eh gradient norm : 0.0060378 Eh/α predicted -0.1362145E-03 ( -32.49%) displ. norm : 0.5303563 α lambda -0.3146054E-03 maximum displ.: 0.2518430 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -164.8933578 -0.164893E+03 0.125E-01 0.02 0.0 T 2 -164.8676263 0.257314E-01 0.386E-01 0.14 1.0 T 3 -164.8884019 -0.207755E-01 0.319E-01 0.02 1.0 T 4 -164.8929172 -0.451532E-02 0.157E-01 0.03 1.0 T 5 -164.8937257 -0.808540E-03 0.118E-01 0.02 1.0 T 6 -164.8950290 -0.130330E-02 0.882E-02 0.01 1.0 T 7 -164.8952257 -0.196641E-03 0.626E-02 0.01 1.0 T 8 -164.8953486 -0.122875E-03 0.368E-02 0.01 1.0 T 9 -164.8953963 -0.477406E-04 0.290E-02 0.01 1.0 T 10 -164.8954234 -0.271009E-04 0.189E-02 0.01 1.0 T 11 -164.8954307 -0.731024E-05 0.152E-02 0.01 1.0 T 12 -164.8954403 -0.960650E-05 0.650E-03 0.01 1.6 T 13 -164.8954438 -0.343532E-05 0.483E-04 0.01 21.0 T 14 -164.8954437 0.276463E-07 0.584E-04 0.01 17.4 T 15 -164.8954438 -0.405365E-07 0.221E-04 0.01 45.9 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.045 sec * total energy : -162.8121406 Eh change -0.2588977E-03 Eh gradient norm : 0.0058120 Eh/α predicted -0.2015503E-03 ( -22.15%) displ. norm : 0.5441346 α lambda -0.3014720E-03 maximum displ.: 0.2651126 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -164.8903194 -0.164890E+03 0.137E-01 0.03 0.0 T 2 -164.8609683 0.293511E-01 0.411E-01 0.18 1.0 T 3 -164.8834779 -0.225097E-01 0.367E-01 0.02 1.0 T 4 -164.8898599 -0.638198E-02 0.157E-01 0.03 1.0 T 5 -164.8910899 -0.122996E-02 0.116E-01 0.02 1.0 T 6 -164.8925606 -0.147074E-02 0.838E-02 0.01 1.0 T 7 -164.8929600 -0.399353E-03 0.494E-02 0.01 1.0 T 8 -164.8930570 -0.969974E-04 0.262E-02 0.01 1.0 T 9 -164.8930822 -0.252477E-04 0.180E-02 0.01 1.0 T 10 -164.8930936 -0.113739E-04 0.108E-02 0.01 1.0 T 11 -164.8930966 -0.302790E-05 0.804E-03 0.01 1.3 T 12 -164.8930991 -0.251502E-05 0.360E-03 0.01 2.8 T 13 -164.8931002 -0.105226E-05 0.461E-04 0.01 22.0 T 14 -164.8931002 0.295367E-08 0.423E-04 0.01 24.0 T 15 -164.8931002 -0.212823E-07 0.871E-05 0.01 116.6 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.045 sec * total energy : -162.8123805 Eh change -0.2399120E-03 Eh gradient norm : 0.0073821 Eh/α predicted -0.1953679E-03 ( -18.57%) displ. norm : 0.4810054 α lambda -0.2971787E-03 maximum displ.: 0.2431629 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -164.8910810 -0.164891E+03 0.116E-01 0.03 0.0 T 2 -164.8619433 0.291377E-01 0.399E-01 0.18 1.0 T 3 -164.8895552 -0.276119E-01 0.219E-01 0.02 1.0 T 4 -164.8921750 -0.261975E-02 0.740E-02 0.02 1.0 T 5 -164.8916231 0.551866E-03 0.101E-01 0.02 1.0 T 6 -164.8925555 -0.932427E-03 0.661E-02 0.01 1.0 T 7 -164.8929041 -0.348541E-03 0.344E-02 0.01 1.0 T 8 -164.8929638 -0.597752E-04 0.145E-02 0.01 1.0 T 9 -164.8929729 -0.902549E-05 0.795E-03 0.01 1.3 T 10 -164.8929753 -0.246660E-05 0.419E-03 0.01 2.4 T 11 -164.8929759 -0.584151E-06 0.296E-03 0.01 3.4 T 12 -164.8929762 -0.309203E-06 0.107E-03 0.01 9.5 T 13 -164.8929764 -0.186784E-06 0.330E-04 0.01 30.8 T 14 -164.8929764 -0.860317E-08 0.221E-04 0.01 45.9 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.046 sec * total energy : -162.8126244 Eh change -0.2439191E-03 Eh gradient norm : 0.0080425 Eh/α predicted -0.1829819E-03 ( -24.98%) displ. norm : 0.4859894 α lambda -0.3594565E-03 maximum displ.: 0.2523866 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -164.8945975 -0.164895E+03 0.936E-02 0.02 0.0 T 2 -164.8688435 0.257539E-01 0.366E-01 0.15 1.0 T 3 -164.8949357 -0.260921E-01 0.801E-02 0.01 1.0 T 4 -164.8950495 -0.113823E-03 0.103E-01 0.01 1.0 T 5 -164.8949451 0.104404E-03 0.646E-02 0.01 1.0 T 6 -164.8953407 -0.395642E-03 0.292E-02 0.01 1.0 T 7 -164.8953994 -0.586701E-04 0.929E-03 0.01 1.1 T 8 -164.8954109 -0.115555E-04 0.628E-03 0.01 1.6 T 9 -164.8954124 -0.150964E-05 0.275E-03 0.01 3.7 T 10 -164.8954136 -0.118310E-05 0.932E-04 0.01 10.9 T 11 -164.8954136 -0.134274E-07 0.725E-04 0.01 14.0 T 12 -164.8954137 -0.177360E-07 0.400E-04 0.01 25.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.046 sec * total energy : -162.8129088 Eh change -0.2843317E-03 Eh gradient norm : 0.0065592 Eh/α predicted -0.2221788E-03 ( -21.86%) displ. norm : 0.5422098 α lambda -0.3160048E-03 maximum displ.: 0.2851789 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -164.8960991 -0.164896E+03 0.839E-02 0.02 0.0 T 2 -164.8765781 0.195210E-01 0.317E-01 0.12 1.0 T 3 -164.8952087 -0.186306E-01 0.892E-02 0.02 1.0 T 4 -164.8958895 -0.680808E-03 0.105E-01 0.01 1.0 T 5 -164.8961395 -0.250042E-03 0.524E-02 0.01 1.0 T 6 -164.8964651 -0.325605E-03 0.165E-02 0.01 1.0 T 7 -164.8964819 -0.167849E-04 0.370E-03 0.01 2.7 T 8 -164.8964812 0.725904E-06 0.406E-03 0.01 2.5 T 9 -164.8964823 -0.106848E-05 0.238E-03 0.01 4.3 T 10 -164.8964824 -0.163604E-06 0.166E-03 0.01 6.1 T 11 -164.8964826 -0.208087E-06 0.630E-04 0.01 16.1 T 12 -164.8964827 -0.382320E-07 0.184E-04 0.01 55.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.046 sec * total energy : -162.8131670 Eh change -0.2582729E-03 Eh gradient norm : 0.0057578 Eh/α predicted -0.2044565E-03 ( -20.84%) displ. norm : 0.5444845 α lambda -0.2941276E-03 maximum displ.: 0.2902660 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -164.8978129 -0.164898E+03 0.697E-02 0.01 0.0 T 2 -164.8945018 0.331114E-02 0.139E-01 0.04 1.0 T 3 -164.8924171 0.208470E-02 0.166E-01 0.05 1.0 T 4 -164.8976257 -0.520859E-02 0.616E-02 0.01 1.0 T 5 -164.8976521 -0.264009E-04 0.830E-02 0.01 1.0 T 6 -164.8978104 -0.158320E-03 0.301E-02 0.01 1.0 T 7 -164.8978677 -0.572829E-04 0.290E-03 0.01 3.5 T 8 -164.8978674 0.266373E-06 0.292E-03 0.01 3.5 T 9 -164.8978679 -0.490876E-06 0.137E-03 0.01 7.4 T 10 -164.8978680 -0.101340E-06 0.498E-04 0.01 20.4 T 11 -164.8978680 0.426695E-09 0.439E-04 0.01 23.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.046 sec * total energy : -162.8134168 Eh change -0.2497561E-03 Eh gradient norm : 0.0046714 Eh/α predicted -0.1906658E-03 ( -23.66%) displ. norm : 0.5996954 α lambda -0.3016664E-03 maximum displ.: 0.3213335 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -164.8977226 -0.164898E+03 0.746E-02 0.01 0.0 T 2 -164.8956927 0.202988E-02 0.118E-01 0.03 1.0 T 3 -164.8903473 0.534541E-02 0.195E-01 0.06 1.0 T 4 -164.8972919 -0.694458E-02 0.720E-02 0.02 1.0 T 5 -164.8974568 -0.164981E-03 0.876E-02 0.01 1.0 T 6 -164.8976928 -0.235987E-03 0.351E-02 0.01 1.0 T 7 -164.8977705 -0.776889E-04 0.538E-03 0.01 1.9 T 8 -164.8977707 -0.175081E-06 0.261E-03 0.01 3.9 T 9 -164.8977709 -0.210166E-06 0.170E-03 0.01 6.0 T 10 -164.8977710 -0.120317E-06 0.725E-04 0.01 14.0 T 11 -164.8977711 -0.298761E-07 0.439E-04 0.01 23.1 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.046 sec * total energy : -162.8136821 Eh change -0.2653646E-03 Eh gradient norm : 0.0042003 Eh/α predicted -0.2050897E-03 ( -22.71%) displ. norm : 0.5909490 α lambda -0.3255193E-03 maximum displ.: 0.3179569 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -164.8993028 -0.164899E+03 0.785E-02 0.01 0.0 T 2 -164.8905410 0.876181E-02 0.224E-01 0.07 1.0 T 3 -164.8941872 -0.364622E-02 0.168E-01 0.05 1.0 T 4 -164.8992759 -0.508873E-02 0.501E-02 0.01 1.0 T 5 -164.8994047 -0.128736E-03 0.298E-02 0.01 1.0 T 6 -164.8994207 -0.160338E-04 0.151E-02 0.01 1.0 T 7 -164.8994275 -0.681893E-05 0.840E-03 0.01 1.2 T 8 -164.8994312 -0.362823E-05 0.184E-03 0.01 5.5 T 9 -164.8994311 0.995784E-07 0.178E-03 0.01 5.7 T 10 -164.8994312 -0.161956E-06 0.963E-04 0.01 10.5 T 11 -164.8994313 -0.675348E-07 0.355E-04 0.01 28.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.045 sec * total energy : -162.8139648 Eh change -0.2827043E-03 Eh gradient norm : 0.0051820 Eh/α predicted -0.2196062E-03 ( -22.32%) displ. norm : 0.6636025 α lambda -0.3497266E-03 maximum displ.: 0.3572620 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -164.8966186 -0.164897E+03 0.854E-02 0.01 0.0 T 2 -164.8928963 0.372221E-02 0.160E-01 0.04 1.0 T 3 -164.8878686 0.502775E-02 0.211E-01 0.07 1.0 T 4 -164.8962135 -0.834490E-02 0.696E-02 0.02 1.0 T 5 -164.8964758 -0.262347E-03 0.829E-02 0.01 1.0 T 6 -164.8966306 -0.154718E-03 0.323E-02 0.01 1.0 T 7 -164.8966896 -0.590768E-04 0.737E-03 0.01 1.4 T 8 -164.8966913 -0.171095E-05 0.212E-03 0.01 4.8 T 9 -164.8966915 -0.190114E-06 0.155E-03 0.01 6.6 T 10 -164.8966916 -0.811242E-07 0.599E-04 0.01 16.9 T 11 -164.8966916 -0.121847E-08 0.476E-04 0.01 21.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.045 sec * total energy : -162.8142758 Eh change -0.3109159E-03 Eh gradient norm : 0.0062964 Eh/α predicted -0.2518799E-03 ( -18.99%) displ. norm : 0.6413893 α lambda -0.4367185E-03 maximum displ.: 0.3324401 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -164.8985489 -0.164899E+03 0.949E-02 0.01 0.0 T 2 -164.8819069 0.166420E-01 0.311E-01 0.10 1.0 T 3 -164.8930589 -0.111519E-01 0.179E-01 0.05 1.0 T 4 -164.8984059 -0.534700E-02 0.657E-02 0.02 1.0 T 5 -164.8987552 -0.349350E-03 0.382E-02 0.01 1.0 T 6 -164.8988257 -0.705111E-04 0.224E-02 0.01 1.0 T 7 -164.8988381 -0.124167E-04 0.770E-03 0.01 1.3 T 8 -164.8988409 -0.278470E-05 0.242E-03 0.01 4.2 T 9 -164.8988410 -0.103418E-06 0.132E-03 0.01 7.7 T 10 -164.8988411 -0.118442E-06 0.750E-04 0.01 13.5 T 11 -164.8988412 -0.393881E-07 0.481E-04 0.01 21.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.044 sec * total energy : -162.8146478 Eh change -0.3719992E-03 Eh gradient norm : 0.0067337 Eh/α predicted -0.3081890E-03 ( -17.15%) displ. norm : 0.7309564 α lambda -0.4740976E-03 maximum displ.: 0.3806627 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -164.8963112 -0.164896E+03 0.913E-02 0.01 0.0 T 2 -164.8925113 0.379991E-02 0.164E-01 0.04 1.0 T 3 -164.8866638 0.584751E-02 0.221E-01 0.07 1.0 T 4 -164.8958596 -0.919583E-02 0.763E-02 0.02 1.0 T 5 -164.8963652 -0.505583E-03 0.245E-02 0.01 1.0 T 6 -164.8963767 -0.114576E-04 0.903E-03 0.01 1.1 T 7 -164.8963790 -0.234366E-05 0.515E-03 0.01 2.0 T 8 -164.8963801 -0.103999E-05 0.339E-03 0.01 3.0 T 9 -164.8963808 -0.712482E-06 0.936E-04 0.01 10.8 T 10 -164.8963808 0.229970E-07 0.755E-04 0.01 13.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.044 sec * total energy : -162.8150844 Eh change -0.4366412E-03 Eh gradient norm : 0.0072937 Eh/α predicted -0.3637040E-03 ( -16.70%) displ. norm : 0.7446590 α lambda -0.6559481E-03 maximum displ.: 0.4144248 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -164.8972781 -0.164897E+03 0.977E-02 0.02 0.0 T 2 -164.8814444 0.158338E-01 0.291E-01 0.10 1.0 T 3 -164.8933250 -0.118806E-01 0.153E-01 0.05 1.0 T 4 -164.8972040 -0.387904E-02 0.765E-02 0.01 1.0 T 5 -164.8974691 -0.265048E-03 0.342E-02 0.01 1.0 T 6 -164.8975321 -0.630324E-04 0.155E-02 0.01 1.0 T 7 -164.8975437 -0.115966E-04 0.479E-03 0.01 2.1 T 8 -164.8975440 -0.325621E-06 0.211E-03 0.01 4.8 T 9 -164.8975442 -0.153292E-06 0.114E-03 0.01 8.9 T 10 -164.8975442 -0.666777E-07 0.706E-04 0.01 14.4 T 11 -164.8975443 -0.255024E-07 0.494E-04 0.01 20.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.045 sec * total energy : -162.8156630 Eh change -0.5785893E-03 Eh gradient norm : 0.0077389 Eh/α predicted -0.5098418E-03 ( -11.88%) displ. norm : 0.7587586 α lambda -0.7109306E-03 maximum displ.: 0.4244185 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -164.8983076 -0.164898E+03 0.971E-02 0.01 0.0 T 2 -164.8879242 0.103834E-01 0.238E-01 0.07 1.0 T 3 -164.8923864 -0.446215E-02 0.180E-01 0.06 1.0 T 4 -164.8982263 -0.583992E-02 0.703E-02 0.01 1.0 T 5 -164.8984117 -0.185369E-03 0.313E-02 0.01 1.0 T 6 -164.8984600 -0.483776E-04 0.130E-02 0.01 1.0 T 7 -164.8984648 -0.472964E-05 0.414E-03 0.01 2.5 T 8 -164.8984646 0.140703E-06 0.238E-03 0.01 4.3 T 9 -164.8984649 -0.303587E-06 0.999E-04 0.01 10.2 T 10 -164.8984649 0.482266E-07 0.895E-04 0.01 11.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.045 sec * total energy : -162.8162962 Eh change -0.6332020E-03 Eh gradient norm : 0.0127395 Eh/α predicted -0.5601149E-03 ( -11.54%) displ. norm : 0.6795017 α lambda -0.9271392E-03 maximum displ.: 0.3662121 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -164.9026883 -0.164903E+03 0.138E-01 0.03 0.0 T 2 -164.8704622 0.322261E-01 0.430E-01 0.24 1.0 T 3 -164.9039205 -0.334583E-01 0.725E-02 0.02 1.0 T 4 -164.9022691 0.165138E-02 0.119E-01 0.03 1.0 T 5 -164.9038131 -0.154395E-02 0.609E-02 0.02 1.0 T 6 -164.9041877 -0.374570E-03 0.308E-02 0.01 1.0 T 7 -164.9043646 -0.176967E-03 0.781E-03 0.01 1.3 T 8 -164.9043666 -0.196621E-05 0.511E-03 0.01 2.0 T 9 -164.9043675 -0.939011E-06 0.392E-03 0.01 2.6 T 10 -164.9043702 -0.262556E-05 0.137E-03 0.01 7.4 T 11 -164.9043700 0.141280E-06 0.122E-03 0.01 8.3 T 12 -164.9043703 -0.264423E-06 0.387E-04 0.01 26.2 T 13 -164.9043703 -0.851367E-08 0.180E-04 0.01 56.5 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.045 sec * total energy : -162.8169824 Eh change -0.6862474E-03 Eh gradient norm : 0.0163967 Eh/α predicted -0.6776137E-03 ( -1.26%) displ. norm : 0.7354882 α lambda -0.9269330E-03 maximum displ.: 0.3938641 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -164.8983612 -0.164898E+03 0.113E-01 0.02 0.0 T 2 -164.8765169 0.218442E-01 0.348E-01 0.12 1.0 T 3 -164.8932956 -0.167786E-01 0.175E-01 0.06 1.0 T 4 -164.8982979 -0.500234E-02 0.795E-02 0.01 1.0 T 5 -164.8987511 -0.453172E-03 0.320E-02 0.01 1.0 T 6 -164.8988211 -0.699793E-04 0.896E-03 0.01 1.1 T 7 -164.8988189 0.211558E-05 0.525E-03 0.01 1.9 T 8 -164.8988226 -0.367099E-05 0.190E-03 0.01 5.3 T 9 -164.8988221 0.507037E-06 0.233E-03 0.01 4.4 T 10 -164.8988224 -0.304743E-06 0.129E-03 0.01 7.8 T 11 -164.8988227 -0.246268E-06 0.403E-04 0.01 25.2 T 12 -164.8988227 -0.147848E-07 0.243E-04 0.01 41.9 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.045 sec * total energy : -162.8177316 Eh change -0.7491228E-03 Eh gradient norm : 0.0226055 Eh/α predicted -0.7141820E-03 ( -4.66%) displ. norm : 0.5412949 α lambda -0.1997847E-02 maximum displ.: 0.2246517 α in ANC's #14, #36, #12, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -164.9020729 -0.164902E+03 0.154E-01 0.02 0.0 T 2 -164.8736138 0.284591E-01 0.409E-01 0.16 1.0 T 3 -164.8938580 -0.202442E-01 0.224E-01 0.07 1.0 T 4 -164.9008173 -0.695925E-02 0.138E-01 0.02 1.0 T 5 -164.9028888 -0.207148E-02 0.363E-02 0.01 1.0 T 6 -164.9029557 -0.669181E-04 0.188E-02 0.01 1.0 T 7 -164.9029787 -0.230401E-04 0.104E-02 0.01 1.0 T 8 -164.9029929 -0.141256E-04 0.317E-03 0.01 3.2 T 9 -164.9029926 0.262513E-06 0.291E-03 0.01 3.5 T 10 -164.9029936 -0.100536E-05 0.151E-03 0.01 6.7 T 11 -164.9029934 0.192455E-06 0.121E-03 0.01 8.4 T 12 -164.9029937 -0.263572E-06 0.337E-04 0.01 30.1 T 13 -164.9029937 0.113662E-07 0.366E-04 0.01 27.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.045 sec * total energy : -162.8189867 Eh change -0.1255165E-02 Eh gradient norm : 0.0252876 Eh/α predicted -0.1291613E-02 ( 2.90%) displ. norm : 0.4447632 α lambda -0.1563486E-02 maximum displ.: 0.1916963 α in ANC's #2, #4, #14, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -164.8963771 -0.164896E+03 0.110E-01 0.02 0.0 T 2 -164.8706990 0.256782E-01 0.376E-01 0.14 1.0 T 3 -164.8925845 -0.218855E-01 0.159E-01 0.05 1.0 T 4 -164.8965280 -0.394346E-02 0.699E-02 0.01 1.0 T 5 -164.8969422 -0.414258E-03 0.258E-02 0.01 1.0 T 6 -164.8969455 -0.331221E-05 0.121E-02 0.01 1.0 T 7 -164.8969552 -0.968865E-05 0.665E-03 0.01 1.5 T 8 -164.8969614 -0.622909E-05 0.213E-03 0.01 4.8 T 9 -164.8969612 0.231995E-06 0.216E-03 0.01 4.7 T 10 -164.8969618 -0.559246E-06 0.935E-04 0.01 10.9 T 11 -164.8969618 -0.435694E-07 0.515E-04 0.01 19.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -162.8202358 Eh change -0.1249064E-02 Eh gradient norm : 0.0254097 Eh/α predicted -0.9363855E-03 ( -25.03%) displ. norm : 0.4805012 α lambda -0.2476340E-02 maximum displ.: 0.1809984 α in ANC's #14, #12, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -164.8971041 -0.164897E+03 0.159E-01 0.04 0.0 T 2 -164.8603728 0.367313E-01 0.466E-01 0.27 1.0 T 3 -164.8982958 -0.379230E-01 0.931E-02 0.03 1.0 T 4 -164.8960613 0.223449E-02 0.143E-01 0.03 1.0 T 5 -164.8983991 -0.233777E-02 0.751E-02 0.03 1.0 T 6 -164.8989717 -0.572666E-03 0.401E-02 0.02 1.0 T 7 -164.8992497 -0.277979E-03 0.100E-02 0.01 1.0 T 8 -164.8992399 0.981085E-05 0.121E-02 0.01 1.0 T 9 -164.8992649 -0.250383E-04 0.402E-03 0.01 2.5 T 10 -164.8992670 -0.206191E-05 0.220E-03 0.01 4.6 T 11 -164.8992669 0.729592E-07 0.193E-03 0.01 5.2 T 12 -164.8992675 -0.611983E-06 0.750E-04 0.01 13.5 T 13 -164.8992676 -0.935330E-07 0.243E-04 0.01 41.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.045 sec * total energy : -162.8220374 Eh change -0.1801583E-02 Eh gradient norm : 0.0242680 Eh/α predicted -0.1524041E-02 ( -15.41%) displ. norm : 0.7243272 α lambda -0.2752194E-02 maximum displ.: 0.2527137 α in ANC's #14, #2, #4, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -164.8914790 -0.164891E+03 0.262E-01 0.07 0.0 T 2 -164.8483486 0.431303E-01 0.605E-01 0.40 1.0 T 3 -164.8963560 -0.480074E-01 0.113E-01 0.01 1.0 T 4 -164.8884785 0.787753E-02 0.229E-01 0.09 1.0 T 5 -164.8968788 -0.840025E-02 0.745E-02 0.00 1.0 T 6 -164.8938507 0.302806E-02 0.138E-01 0.05 1.0 T 7 -164.8966562 -0.280545E-02 0.664E-02 0.03 1.0 T 8 -164.8974266 -0.770407E-03 0.232E-02 0.01 1.0 T 9 -164.8975041 -0.774889E-04 0.116E-02 0.01 1.0 T 10 -164.8975292 -0.251398E-04 0.229E-03 0.01 4.4 T 11 -164.8975294 -0.207299E-06 0.611E-04 0.01 16.6 T 12 -164.8975292 0.204344E-06 0.112E-03 0.01 9.0 T 13 -164.8975294 -0.186101E-06 0.505E-04 0.01 20.1 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.045 sec * total energy : -162.8238097 Eh change -0.1772335E-02 Eh gradient norm : 0.0323170 Eh/α predicted -0.2098068E-02 ( 18.38%) displ. norm : 0.4151638 α lambda -0.3247641E-02 maximum displ.: 0.1380368 α in ANC's #11, #15, #14, ... * RMSD in coord.: 1.0319532 α energy gain -0.1295996E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9244317250709469E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010085 0.010247 0.010365 0.010563 0.010635 0.010688 0.010877 0.011169 0.011367 0.011547 0.011767 Highest eigenvalues 2.160213 2.240950 2.256014 2.258554 2.311693 2.345974 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -164.9019716 -0.164902E+03 0.208E-01 0.07 0.0 T 2 -164.8569732 0.449984E-01 0.565E-01 0.39 1.0 T 3 -164.8991676 -0.421945E-01 0.226E-01 0.05 1.0 T 4 -164.9082803 -0.911266E-02 0.706E-02 0.02 1.0 T 5 -164.9078124 0.467946E-03 0.661E-02 0.03 1.0 T 6 -164.9074756 0.336795E-03 0.704E-02 0.04 1.0 T 7 -164.9083165 -0.840911E-03 0.226E-02 0.02 1.0 T 8 -164.9083780 -0.615405E-04 0.863E-03 0.01 1.2 T 9 -164.9083821 -0.404870E-05 0.638E-03 0.01 1.6 T 10 -164.9083855 -0.344440E-05 0.448E-03 0.02 2.3 T 11 -164.9083893 -0.374969E-05 0.827E-04 0.02 12.3 T 12 -164.9083890 0.229006E-06 0.124E-03 0.02 8.2 T 13 -164.9083893 -0.269345E-06 0.225E-04 0.02 45.1 T 14 -164.9083893 0.322601E-08 0.221E-04 0.02 45.9 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.045 sec * total energy : -162.8255972 Eh change -0.1787444E-02 Eh gradient norm : 0.0266727 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2467282 α lambda -0.2220413E-02 maximum displ.: 0.0762149 α in ANC's #36, #14, #15, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -164.9111138 -0.164911E+03 0.608E-02 0.01 0.0 T 2 -164.9058244 0.528937E-02 0.174E-01 0.07 1.0 T 3 -164.9095349 -0.371043E-02 0.982E-02 0.01 1.0 T 4 -164.9108104 -0.127557E-02 0.571E-02 0.03 1.0 T 5 -164.9112099 -0.399484E-03 0.127E-02 0.02 1.0 T 6 -164.9112192 -0.925778E-05 0.446E-03 0.02 2.3 T 7 -164.9112194 -0.267567E-06 0.224E-03 0.02 4.5 T 8 -164.9112195 -0.851439E-07 0.922E-04 0.02 11.0 T 9 -164.9112195 -0.150505E-07 0.409E-04 0.02 24.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.045 sec * total energy : -162.8273307 Eh change -0.1733547E-02 Eh gradient norm : 0.0132923 Eh/α predicted -0.1177875E-02 ( -32.05%) displ. norm : 0.4615780 α lambda -0.2301760E-02 maximum displ.: 0.1484996 α in ANC's #14, #15, #13, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -164.9131964 -0.164913E+03 0.917E-02 0.01 0.0 T 2 -164.9126202 0.576175E-03 0.104E-01 0.03 1.0 T 3 -164.9053621 0.725815E-02 0.201E-01 0.04 1.0 T 4 -164.9112612 -0.589912E-02 0.112E-01 0.04 1.0 T 5 -164.9132632 -0.200196E-02 0.300E-02 0.01 1.0 T 6 -164.9133006 -0.373874E-04 0.769E-03 0.01 1.3 T 7 -164.9133020 -0.146441E-05 0.413E-03 0.01 2.5 T 8 -164.9133025 -0.515670E-06 0.205E-03 0.01 5.0 T 9 -164.9133026 -0.154111E-07 0.133E-03 0.01 7.6 T 10 -164.9133026 -0.204877E-07 0.598E-04 0.01 17.0 T 11 -164.9133026 -0.155331E-07 0.242E-04 0.01 41.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.044 sec * total energy : -162.8290668 Eh change -0.1736122E-02 Eh gradient norm : 0.0097833 Eh/α predicted -0.1396242E-02 ( -19.58%) displ. norm : 0.5220157 α lambda -0.1615167E-02 maximum displ.: 0.1781450 α in ANC's #15, #13, #14, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -164.9128198 -0.164913E+03 0.105E-01 0.03 0.0 T 2 -164.8902582 0.225616E-01 0.354E-01 0.10 1.0 T 3 -164.9080657 -0.178074E-01 0.171E-01 0.06 1.0 T 4 -164.9130073 -0.494162E-02 0.647E-02 0.01 1.0 T 5 -164.9132323 -0.224951E-03 0.296E-02 0.01 1.0 T 6 -164.9132578 -0.255869E-04 0.760E-03 0.02 1.3 T 7 -164.9132597 -0.187174E-05 0.428E-03 0.02 2.4 T 8 -164.9132606 -0.842690E-06 0.179E-03 0.01 5.7 T 9 -164.9132606 -0.482974E-07 0.132E-03 0.01 7.7 T 10 -164.9132607 -0.474133E-07 0.694E-04 0.01 14.6 T 11 -164.9132607 -0.152147E-07 0.257E-04 0.01 39.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.045 sec * total energy : -162.8301997 Eh change -0.1132891E-02 Eh gradient norm : 0.0172339 Eh/α predicted -0.1027744E-02 ( -9.28%) displ. norm : 0.3711248 α lambda -0.9807613E-03 maximum displ.: 0.1438753 α in ANC's #13, #15, #14, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -164.9148939 -0.164915E+03 0.783E-02 0.03 0.0 T 2 -164.8856165 0.292774E-01 0.388E-01 0.14 1.0 T 3 -164.9154170 -0.298005E-01 0.389E-02 0.02 1.0 T 4 -164.9154085 0.843328E-05 0.387E-02 0.01 1.0 T 5 -164.9155076 -0.990992E-04 0.243E-02 0.02 1.0 T 6 -164.9155051 0.250333E-05 0.873E-03 0.02 1.2 T 7 -164.9155163 -0.111735E-04 0.253E-03 0.02 4.0 T 8 -164.9155163 0.499586E-07 0.178E-03 0.02 5.7 T 9 -164.9155166 -0.310192E-06 0.783E-04 0.02 13.0 T 10 -164.9155166 -0.535467E-07 0.517E-04 0.02 19.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.045 sec * total energy : -162.8309283 Eh change -0.7285952E-03 Eh gradient norm : 0.0154289 Eh/α predicted -0.5579531E-03 ( -23.42%) displ. norm : 0.3203920 α lambda -0.8265619E-03 maximum displ.: 0.1442565 α in ANC's #13, #15, #14, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -164.9179179 -0.164918E+03 0.838E-02 0.03 0.0 T 2 -164.8847737 0.331442E-01 0.415E-01 0.16 1.0 T 3 -164.9187033 -0.339297E-01 0.419E-02 0.02 1.0 T 4 -164.9186390 0.643684E-04 0.427E-02 0.01 1.0 T 5 -164.9186518 -0.128635E-04 0.260E-02 0.02 1.0 T 6 -164.9187197 -0.678385E-04 0.120E-02 0.02 1.0 T 7 -164.9187450 -0.253039E-04 0.285E-03 0.02 3.6 T 8 -164.9187443 0.663408E-06 0.269E-03 0.02 3.8 T 9 -164.9187455 -0.117334E-05 0.831E-04 0.02 12.2 T 10 -164.9187454 0.937354E-07 0.101E-03 0.02 10.1 T 11 -164.9187454 -0.638030E-07 0.697E-04 0.02 14.6 T 12 -164.9187455 -0.804794E-07 0.265E-04 0.02 38.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.044 sec * total energy : -162.8314986 Eh change -0.5703205E-03 Eh gradient norm : 0.0092336 Eh/α predicted -0.4557064E-03 ( -20.10%) displ. norm : 0.3539023 α lambda -0.4622130E-03 maximum displ.: 0.1672100 α in ANC's #13, #15, #14, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -164.9167550 -0.164917E+03 0.772E-02 0.03 0.0 T 2 -164.8866998 0.300551E-01 0.392E-01 0.14 1.0 T 3 -164.9172296 -0.305298E-01 0.422E-02 0.02 1.0 T 4 -164.9173210 -0.913500E-04 0.425E-02 0.02 1.0 T 5 -164.9173389 -0.179583E-04 0.171E-02 0.02 1.0 T 6 -164.9173509 -0.119501E-04 0.532E-03 0.02 1.9 T 7 -164.9173537 -0.282438E-05 0.235E-03 0.02 4.3 T 8 -164.9173539 -0.186231E-06 0.116E-03 0.02 8.7 T 9 -164.9173540 -0.922577E-07 0.746E-04 0.02 13.6 T 10 -164.9173540 -0.121536E-07 0.457E-04 0.02 22.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.044 sec * total energy : -162.8317756 Eh change -0.2769226E-03 Eh gradient norm : 0.0087294 Eh/α predicted -0.2600668E-03 ( -6.09%) displ. norm : 0.2269354 α lambda -0.3875214E-03 maximum displ.: 0.1162582 α in ANC's #13, #9, #5, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -164.9195373 -0.164920E+03 0.624E-02 0.03 0.0 T 2 -164.9033148 0.162225E-01 0.290E-01 0.07 1.0 T 3 -164.9180821 -0.147674E-01 0.102E-01 0.04 1.0 T 4 -164.9197447 -0.166261E-02 0.265E-02 0.02 1.0 T 5 -164.9197386 0.610446E-05 0.140E-02 0.02 1.0 T 6 -164.9197463 -0.768063E-05 0.569E-03 0.02 1.8 T 7 -164.9197489 -0.255939E-05 0.167E-03 0.02 6.1 T 8 -164.9197491 -0.205385E-06 0.145E-03 0.02 7.0 T 9 -164.9197491 -0.231643E-07 0.859E-04 0.02 11.8 T 10 -164.9197491 -0.382386E-08 0.339E-04 0.02 30.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.045 sec * total energy : -162.8319668 Eh change -0.1912882E-03 Eh gradient norm : 0.0076821 Eh/α predicted -0.2037803E-03 ( 6.53%) displ. norm : 0.1910829 α lambda -0.1729961E-03 maximum displ.: 0.0986049 α in ANC's #13, #9, #14, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -164.9185697 -0.164919E+03 0.366E-02 0.02 0.0 T 2 -164.9121767 0.639296E-02 0.180E-01 0.04 1.0 T 3 -164.9182169 -0.604015E-02 0.519E-02 0.03 1.0 T 4 -164.9186323 -0.415460E-03 0.189E-02 0.02 1.0 T 5 -164.9186351 -0.274421E-05 0.494E-03 0.02 2.1 T 6 -164.9186363 -0.121850E-05 0.328E-03 0.02 3.1 T 7 -164.9186365 -0.237553E-06 0.827E-04 0.02 12.3 T 8 -164.9186365 -0.218350E-07 0.458E-04 0.02 22.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.045 sec * total energy : -162.8321033 Eh change -0.1364099E-03 Eh gradient norm : 0.0057361 Eh/α predicted -0.8966108E-04 ( -34.27%) displ. norm : 0.3031483 α lambda -0.2544583E-03 maximum displ.: 0.1526906 α in ANC's #13, #9, #5, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -164.9182303 -0.164918E+03 0.559E-02 0.02 0.0 T 2 -164.9157854 0.244487E-02 0.127E-01 0.02 1.0 T 3 -164.9140182 0.176716E-02 0.149E-01 0.06 1.0 T 4 -164.9182657 -0.424752E-02 0.268E-02 0.02 1.0 T 5 -164.9182631 0.262103E-05 0.108E-02 0.02 1.0 T 6 -164.9182677 -0.454213E-05 0.674E-03 0.02 1.5 T 7 -164.9182682 -0.534292E-06 0.133E-03 0.02 7.6 T 8 -164.9182682 -0.379493E-07 0.853E-04 0.02 11.9 T 9 -164.9182683 -0.186117E-07 0.608E-04 0.02 16.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.043 sec * total energy : -162.8322777 Eh change -0.1744202E-03 Eh gradient norm : 0.0050011 Eh/α predicted -0.1389217E-03 ( -20.35%) displ. norm : 0.2448693 α lambda -0.1392850E-03 maximum displ.: 0.1192145 α in ANC's #13, #5, #9, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -164.9185772 -0.164919E+03 0.441E-02 0.02 0.0 T 2 -164.9177860 0.791208E-03 0.815E-02 0.01 1.0 T 3 -164.9156172 0.216884E-02 0.123E-01 0.06 1.0 T 4 -164.9185679 -0.295073E-02 0.238E-02 0.02 1.0 T 5 -164.9185932 -0.253559E-04 0.997E-03 0.02 1.0 T 6 -164.9185966 -0.334563E-05 0.544E-03 0.02 1.9 T 7 -164.9185969 -0.313007E-06 0.114E-03 0.02 8.9 T 8 -164.9185969 -0.134821E-07 0.664E-04 0.02 15.3 T 9 -164.9185969 -0.769830E-08 0.502E-04 0.02 20.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.045 sec * total energy : -162.8323853 Eh change -0.1075894E-03 Eh gradient norm : 0.0050786 Eh/α predicted -0.7382020E-04 ( -31.39%) displ. norm : 0.3078149 α lambda -0.1510368E-03 maximum displ.: 0.1493022 α in ANC's #13, #5, #9, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -164.9191201 -0.164919E+03 0.535E-02 0.02 0.0 T 2 -164.9186683 0.451717E-03 0.794E-02 0.01 1.0 T 3 -164.9160047 0.266367E-02 0.126E-01 0.06 1.0 T 4 -164.9188860 -0.288136E-02 0.437E-02 0.02 1.0 T 5 -164.9191341 -0.248059E-03 0.128E-02 0.02 1.0 T 6 -164.9191410 -0.687893E-05 0.645E-03 0.02 1.6 T 7 -164.9191417 -0.720246E-06 0.155E-03 0.02 6.5 T 8 -164.9191418 -0.876067E-07 0.802E-04 0.02 12.7 T 9 -164.9191418 -0.926821E-08 0.607E-04 0.02 16.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.045 sec * total energy : -162.8324977 Eh change -0.1124168E-03 Eh gradient norm : 0.0039609 Eh/α predicted -0.8267456E-04 ( -26.46%) displ. norm : 0.2673564 α lambda -0.1079871E-03 maximum displ.: 0.1303999 α in ANC's #5, #13, #9, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -164.9197344 -0.164920E+03 0.444E-02 0.02 0.0 T 2 -164.9197226 0.117618E-04 0.525E-02 0.02 1.0 T 3 -164.9195940 0.128646E-03 0.352E-02 0.02 1.0 T 4 -164.9172645 0.232945E-02 0.111E-01 0.05 1.0 T 5 -164.9197388 -0.247423E-02 0.106E-02 0.02 1.0 T 6 -164.9197451 -0.634285E-05 0.520E-03 0.02 2.0 T 7 -164.9197457 -0.582799E-06 0.135E-03 0.02 7.5 T 8 -164.9197457 -0.409134E-07 0.710E-04 0.02 14.3 T 9 -164.9197457 -0.739652E-08 0.492E-04 0.02 20.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.044 sec * total energy : -162.8325757 Eh change -0.7805389E-04 Eh gradient norm : 0.0030179 Eh/α predicted -0.5785785E-04 ( -25.87%) displ. norm : 0.1995795 α lambda -0.6787893E-04 maximum displ.: 0.1057510 α in ANC's #5, #13, #8, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -164.9201210 -0.164920E+03 0.332E-02 0.02 0.0 T 2 -164.9192274 0.893609E-03 0.759E-02 0.04 1.0 T 3 -164.9184902 0.737167E-03 0.915E-02 0.02 1.0 T 4 -164.9201187 -0.162854E-02 0.200E-02 0.03 1.0 T 5 -164.9201343 -0.155493E-04 0.687E-03 0.02 1.5 T 6 -164.9201359 -0.158326E-05 0.333E-03 0.02 3.0 T 7 -164.9201360 -0.159542E-06 0.103E-03 0.02 9.8 T 8 -164.9201360 -0.135749E-07 0.488E-04 0.02 20.8 T 9 -164.9201360 -0.494842E-08 0.379E-04 0.02 26.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.044 sec * total energy : -162.8326269 Eh change -0.5121001E-04 Eh gradient norm : 0.0027728 Eh/α predicted -0.3529254E-04 ( -31.08%) displ. norm : 0.1766367 α lambda -0.6005808E-04 maximum displ.: 0.0973039 α in ANC's #5, #8, #6, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -164.9203223 -0.164920E+03 0.297E-02 0.02 0.0 T 2 -164.9189697 0.135267E-02 0.861E-02 0.05 1.0 T 3 -164.9196098 -0.640128E-03 0.625E-02 0.02 1.0 T 4 -164.9203341 -0.724330E-03 0.197E-02 0.03 1.0 T 5 -164.9203394 -0.524385E-05 0.603E-03 0.02 1.7 T 6 -164.9203409 -0.156988E-05 0.293E-03 0.02 3.5 T 7 -164.9203411 -0.183927E-06 0.763E-04 0.02 13.3 T 8 -164.9203411 -0.908742E-08 0.348E-04 0.02 29.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.045 sec * total energy : -162.8326736 Eh change -0.4662510E-04 Eh gradient norm : 0.0030065 Eh/α predicted -0.3096677E-04 ( -33.58%) displ. norm : 0.1927075 α lambda -0.6195068E-04 maximum displ.: 0.1052826 α in ANC's #5, #8, #6, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -164.9199314 -0.164920E+03 0.322E-02 0.02 0.0 T 2 -164.9182742 0.165719E-02 0.941E-02 0.05 1.0 T 3 -164.9192615 -0.987257E-03 0.612E-02 0.02 1.0 T 4 -164.9199426 -0.681113E-03 0.239E-02 0.03 1.0 T 5 -164.9199506 -0.795403E-05 0.647E-03 0.03 1.6 T 6 -164.9199534 -0.280750E-05 0.293E-03 0.03 3.5 T 7 -164.9199538 -0.408299E-06 0.813E-04 0.03 12.5 T 8 -164.9199538 -0.285015E-07 0.343E-04 0.02 29.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.045 sec * total energy : -162.8327216 Eh change -0.4804290E-04 Eh gradient norm : 0.0029702 Eh/α predicted -0.3212840E-04 ( -33.13%) displ. norm : 0.2191310 α lambda -0.6207002E-04 maximum displ.: 0.1161585 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -164.9196796 -0.164920E+03 0.354E-02 0.02 0.0 T 2 -164.9184460 0.123365E-02 0.821E-02 0.04 1.0 T 3 -164.9186367 -0.190697E-03 0.747E-02 0.02 1.0 T 4 -164.9196764 -0.103969E-02 0.286E-02 0.03 1.0 T 5 -164.9196947 -0.182790E-04 0.788E-03 0.03 1.3 T 6 -164.9196980 -0.333068E-05 0.337E-03 0.03 3.0 T 7 -164.9196986 -0.574224E-06 0.101E-03 0.03 10.0 T 8 -164.9196986 -0.848477E-07 0.362E-04 0.03 28.0 T 9 -164.9196986 0.691529E-09 0.350E-04 0.03 29.0 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.044 sec * total energy : -162.8327692 Eh change -0.4759857E-04 Eh gradient norm : 0.0025687 Eh/α predicted -0.3252587E-04 ( -31.67%) displ. norm : 0.2470303 α lambda -0.5954485E-04 maximum displ.: 0.1307228 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -164.9188103 -0.164919E+03 0.383E-02 0.03 0.0 T 2 -164.9181579 0.652331E-03 0.634E-02 0.02 1.0 T 3 -164.9172274 0.930562E-03 0.901E-02 0.05 1.0 T 4 -164.9187746 -0.154725E-02 0.318E-02 0.02 1.0 T 5 -164.9188188 -0.441831E-04 0.942E-03 0.03 1.1 T 6 -164.9188230 -0.418830E-05 0.313E-03 0.03 3.2 T 7 -164.9188236 -0.613140E-06 0.125E-03 0.03 8.1 T 8 -164.9188237 -0.143454E-06 0.423E-04 0.03 24.0 T 9 -164.9188237 0.285803E-08 0.341E-04 0.03 29.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.044 sec * total energy : -162.8328145 Eh change -0.4527492E-04 Eh gradient norm : 0.0027136 Eh/α predicted -0.3159021E-04 ( -30.23%) displ. norm : 0.2672064 α lambda -0.5944136E-04 maximum displ.: 0.1356577 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -164.9194589 -0.164919E+03 0.424E-02 0.03 0.0 T 2 -164.9187447 0.714135E-03 0.669E-02 0.04 1.0 T 3 -164.9168375 0.190721E-02 0.115E-01 0.03 1.0 T 4 -164.9194074 -0.256990E-02 0.350E-02 0.03 1.0 T 5 -164.9194720 -0.646055E-04 0.113E-02 0.03 1.0 T 6 -164.9194762 -0.414493E-05 0.356E-03 0.03 2.9 T 7 -164.9194766 -0.413249E-06 0.131E-03 0.03 7.7 T 8 -164.9194767 -0.130283E-06 0.487E-04 0.03 20.9 T 9 -164.9194767 -0.124469E-07 0.353E-04 0.03 28.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.044 sec * total energy : -162.8328572 Eh change -0.4274888E-04 Eh gradient norm : 0.0026617 Eh/α predicted -0.3184397E-04 ( -25.51%) displ. norm : 0.2749384 α lambda -0.5493240E-04 maximum displ.: 0.1367114 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -164.9187071 -0.164919E+03 0.522E-02 0.03 0.0 T 2 -164.9046209 0.140861E-01 0.266E-01 0.07 1.0 T 3 -164.9187095 -0.140885E-01 0.394E-02 0.03 1.0 T 4 -164.9188612 -0.151713E-03 0.308E-02 0.03 1.0 T 5 -164.9188757 -0.144994E-04 0.118E-02 0.03 1.0 T 6 -164.9188816 -0.590211E-05 0.271E-03 0.03 3.8 T 7 -164.9188818 -0.184259E-06 0.142E-03 0.03 7.2 T 8 -164.9188818 -0.158853E-07 0.496E-04 0.03 20.5 T 9 -164.9188818 -0.790200E-08 0.293E-04 0.03 34.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.045 sec * total energy : -162.8328936 Eh change -0.3633993E-04 Eh gradient norm : 0.0031980 Eh/α predicted -0.2954390E-04 ( -18.70%) displ. norm : 0.1908333 α lambda -0.4407259E-04 maximum displ.: 0.0931614 α in ANC's #8, #5, #4, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -164.9200537 -0.164920E+03 0.322E-02 0.03 0.0 T 2 -164.9197914 0.262336E-03 0.426E-02 0.04 1.0 T 3 -164.9182167 0.157468E-02 0.958E-02 0.03 1.0 T 4 -164.9200053 -0.178858E-02 0.268E-02 0.03 1.0 T 5 -164.9200588 -0.535574E-04 0.765E-03 0.03 1.3 T 6 -164.9200601 -0.122757E-05 0.186E-03 0.03 5.5 T 7 -164.9200601 -0.443817E-07 0.986E-04 0.03 10.3 T 8 -164.9200601 -0.348141E-07 0.438E-04 0.03 23.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.044 sec * total energy : -162.8329248 Eh change -0.3124932E-04 Eh gradient norm : 0.0026448 Eh/α predicted -0.2284183E-04 ( -26.90%) displ. norm : 0.1808536 α lambda -0.4022644E-04 maximum displ.: 0.0832140 α in ANC's #8, #4, #2, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -164.9208503 -0.164921E+03 0.324E-02 0.03 0.0 T 2 -164.9190515 0.179886E-02 0.966E-02 0.03 1.0 T 3 -164.9204315 -0.137999E-02 0.495E-02 0.04 1.0 T 4 -164.9208603 -0.428845E-03 0.245E-02 0.03 1.0 T 5 -164.9208670 -0.672716E-05 0.709E-03 0.03 1.4 T 6 -164.9208702 -0.311846E-05 0.159E-03 0.03 6.4 T 7 -164.9208702 -0.950544E-07 0.630E-04 0.03 16.1 T 8 -164.9208702 0.609640E-08 0.359E-04 0.03 28.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.045 sec * total energy : -162.8329539 Eh change -0.2907832E-04 Eh gradient norm : 0.0021585 Eh/α predicted -0.2077534E-04 ( -28.55%) displ. norm : 0.1930847 α lambda -0.3670372E-04 maximum displ.: 0.0840809 α in ANC's #2, #8, #4, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -164.9207207 -0.164921E+03 0.318E-02 0.03 0.0 T 2 -164.9207208 -0.843040E-07 0.220E-02 0.03 1.0 T 3 -164.9206719 0.489299E-04 0.308E-02 0.03 1.0 T 4 -164.9196035 0.106843E-02 0.739E-02 0.05 1.0 T 5 -164.9207158 -0.111235E-02 0.699E-03 0.03 1.5 T 6 -164.9207225 -0.667680E-05 0.151E-03 0.03 6.7 T 7 -164.9207225 0.246418E-07 0.783E-04 0.03 13.0 T 8 -164.9207225 -0.353076E-07 0.306E-04 0.03 33.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.045 sec * total energy : -162.8329795 Eh change -0.2555036E-04 Eh gradient norm : 0.0024818 Eh/α predicted -0.1903931E-04 ( -25.48%) displ. norm : 0.1530995 α lambda -0.2697595E-04 maximum displ.: 0.0690812 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -164.9205821 -0.164921E+03 0.249E-02 0.03 0.0 T 2 -164.9203296 0.252466E-03 0.387E-02 0.04 1.0 T 3 -164.9197561 0.573520E-03 0.649E-02 0.02 1.0 T 4 -164.9205726 -0.816448E-03 0.219E-02 0.03 1.0 T 5 -164.9205854 -0.128382E-04 0.322E-03 0.03 3.2 T 6 -164.9205860 -0.605015E-06 0.162E-03 0.03 6.3 T 7 -164.9205860 -0.304521E-07 0.508E-04 0.03 20.0 T 8 -164.9205860 -0.167420E-07 0.275E-04 0.03 37.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.045 sec * total energy : -162.8329996 Eh change -0.2012714E-04 Eh gradient norm : 0.0022209 Eh/α predicted -0.1380826E-04 ( -31.39%) displ. norm : 0.1604889 α lambda -0.2696541E-04 maximum displ.: 0.0769635 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -164.9202449 -0.164920E+03 0.255E-02 0.03 0.0 T 2 -164.9193484 0.896495E-03 0.678E-02 0.04 1.0 T 3 -164.9199382 -0.589810E-03 0.417E-02 0.03 1.0 T 4 -164.9202507 -0.312432E-03 0.177E-02 0.03 1.0 T 5 -164.9202556 -0.491831E-05 0.316E-03 0.03 3.2 T 6 -164.9202559 -0.282330E-06 0.139E-03 0.03 7.3 T 7 -164.9202560 -0.101457E-06 0.635E-04 0.03 16.0 T 8 -164.9202560 -0.164935E-07 0.213E-04 0.03 47.7 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.044 sec * total energy : -162.8330197 Eh change -0.2011271E-04 Eh gradient norm : 0.0019609 Eh/α predicted -0.1383378E-04 ( -31.22%) displ. norm : 0.2173288 α lambda -0.2176972E-04 maximum displ.: 0.1072252 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -164.9201090 -0.164920E+03 0.322E-02 0.03 0.0 T 2 -164.9193611 0.747862E-03 0.630E-02 0.04 1.0 T 3 -164.9191758 0.185334E-03 0.700E-02 0.03 1.0 T 4 -164.9201111 -0.935324E-03 0.110E-02 0.03 1.0 T 5 -164.9201185 -0.736447E-05 0.722E-03 0.03 1.4 T 6 -164.9201191 -0.647630E-06 0.141E-03 0.03 7.2 T 7 -164.9201194 -0.264663E-06 0.611E-04 0.03 16.6 T 8 -164.9201194 -0.215321E-07 0.355E-04 0.03 28.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.045 sec * total energy : -162.8330399 Eh change -0.2019868E-04 Eh gradient norm : 0.0019381 Eh/α predicted -0.1111589E-04 ( -44.97%) displ. norm : 0.0938688 α lambda -0.1031202E-04 maximum displ.: 0.0518152 α in ANC's #2, #5, #4, ... * RMSD in coord.: 0.4784577 α energy gain -0.9230178E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9215567229335271E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010100 0.010241 0.010356 0.010539 0.010631 0.010769 0.010857 0.011205 0.011324 0.011643 0.011681 Highest eigenvalues 2.162851 2.251929 2.252870 2.254972 2.320715 2.336361 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -164.9204167 -0.164920E+03 0.137E-02 0.03 0.0 T 2 -164.9195366 0.880182E-03 0.664E-02 0.03 1.0 T 3 -164.9204158 -0.879215E-03 0.101E-02 0.03 1.0 T 4 -164.9204238 -0.798576E-05 0.101E-02 0.03 1.0 T 5 -164.9204255 -0.176093E-05 0.274E-03 0.03 3.7 T 6 -164.9204259 -0.355861E-06 0.103E-03 0.03 9.9 T 7 -164.9204259 -0.379044E-07 0.372E-04 0.03 27.3 T 8 -164.9204259 -0.824414E-08 0.161E-04 0.03 63.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.045 sec * total energy : -162.8330519 Eh change -0.1200993E-04 Eh gradient norm : 0.0013093 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0232713 α lambda -0.4582055E-05 maximum displ.: 0.0143801 α in ANC's #2, #29, #6, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -164.9205741 -0.164921E+03 0.878E-03 0.03 0.0 T 2 -164.9195207 0.105339E-02 0.722E-02 0.03 1.0 T 3 -164.9205826 -0.106186E-02 0.564E-03 0.03 1.8 T 4 -164.9205844 -0.189038E-05 0.308E-03 0.03 3.3 T 5 -164.9205846 -0.111799E-06 0.121E-03 0.03 8.4 T 6 -164.9205846 -0.263693E-07 0.617E-04 0.03 16.5 T 7 -164.9205846 -0.101319E-07 0.182E-04 0.03 55.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.044 sec * total energy : -162.8330580 Eh change -0.6086051E-05 Eh gradient norm : 0.0005232 Eh/α predicted -0.2629288E-05 ( -56.80%) displ. norm : 0.0532939 α lambda -0.6778865E-05 maximum displ.: 0.0328365 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -164.9205592 -0.164921E+03 0.151E-02 0.03 0.0 T 2 -164.9178038 0.275539E-02 0.117E-01 0.03 1.0 T 3 -164.9205776 -0.277382E-02 0.105E-02 0.03 1.0 T 4 -164.9205864 -0.880550E-05 0.626E-03 0.03 1.6 T 5 -164.9205866 -0.249534E-06 0.203E-03 0.03 5.0 T 6 -164.9205868 -0.115581E-06 0.120E-03 0.03 8.4 T 7 -164.9205868 -0.186677E-07 0.236E-04 0.03 43.1 T 8 -164.9205868 -0.304181E-08 0.135E-04 0.03 75.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.045 sec * total energy : -162.8330650 Eh change -0.7030157E-05 Eh gradient norm : 0.0006998 Eh/α predicted -0.3393842E-05 ( -51.72%) displ. norm : 0.0545442 α lambda -0.4063468E-05 maximum displ.: 0.0342104 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -164.9205931 -0.164921E+03 0.119E-02 0.03 0.0 T 2 -164.9194256 0.116752E-02 0.766E-02 0.03 1.0 T 3 -164.9205894 -0.116384E-02 0.116E-02 0.03 1.0 T 4 -164.9206042 -0.147466E-04 0.566E-03 0.03 1.8 T 5 -164.9206047 -0.525669E-06 0.192E-03 0.03 5.3 T 6 -164.9206048 -0.141369E-06 0.872E-04 0.03 11.6 T 7 -164.9206048 -0.739595E-08 0.194E-04 0.03 52.2 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.044 sec * total energy : -162.8330699 Eh change -0.4869995E-05 Eh gradient norm : 0.0009428 Eh/α predicted -0.2086790E-05 ( -57.15%) displ. norm : 0.0702094 α lambda -0.4845204E-05 maximum displ.: 0.0430180 α in ANC's #2, #6, #8, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 96 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0620941 Eh -38.9647 kcal/mol total RMSD : 2.9047469 a0 1.5371 Å total power (kW/mol): -1.6982100 (step) -9.0072 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 18.100 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 0.519 sec ( 2.866%) ANC generation ... 0 min, 0.035 sec ( 0.194%) coordinate transformation ... 0 min, 0.006 sec ( 0.035%) single point calculation ... 0 min, 17.456 sec ( 96.442%) optimization log ... 0 min, 0.034 sec ( 0.186%) hessian update ... 0 min, 0.006 sec ( 0.031%) rational function ... 0 min, 0.024 sec ( 0.133%) ================ final structure: ================ 97 xtb: 6.5.1 (b24c23e) N -2.09650784031195 2.97631067587650 6.67490306652111 Mo -2.34788410208152 1.42795535735336 5.52316486588901 N -2.98974639796033 -0.05451182705992 6.53926207623784 C -2.28980828527528 -0.81838370256616 7.55891032785100 C -1.24936630912812 0.11114381177551 8.16764662115046 N -0.66485113680261 0.91607774529192 7.08698330422856 C -0.03981070604248 2.13800716336118 7.62791625965669 C -0.73685501399529 3.36449550020823 7.01092725727724 C 0.29803077707428 0.12252184598394 6.31187381635640 C 0.59308946523004 0.90038430339275 5.03762617750927 N -0.65333442369330 1.51322827012306 4.63938968274636 H -0.19713499384458 3.69431768397347 6.10992323342773 H -0.72909717847013 4.19613036922710 7.72370162479193 H 1.03063040688056 2.15909219969285 7.41535791375234 H -0.16814912460036 2.16601492425130 8.71190610494872 H 0.95930975569445 0.22285899747843 4.25470245987964 H 1.36103386114538 1.67292959036076 5.19535106183197 H -0.16883599023025 -0.82929924259128 6.04004470328862 H 1.20784229576533 -0.07445030170972 6.89324000189109 H -2.97652358125537 -1.16172811629951 8.34099318183821 H -1.83475243028412 -1.71327880905573 7.10863196325989 H -1.76423248186419 0.78995942509593 8.85505408852355 H -0.47518433724375 -0.44457637736660 8.71054110503460 C -3.07750701842545 3.96219817179360 7.06755378469819 C -3.10643472135740 5.23427074065581 6.18387076809731 O -4.10214976224185 5.07688671307827 5.17886529707114 C -3.82034375988824 5.39516514419335 3.89758681499427 O -2.77438927161566 5.96498019990179 3.58967592803371 C -4.85889006729813 4.94797671831117 2.97441302951815 N -5.76633346716743 4.09455814572559 3.48094548186178 C -6.68485327342897 3.61809508588886 2.66187957298819 N -6.85502975975588 3.89046056049079 1.39196994759418 C -5.96920201848623 4.76129692418017 0.84018711865899 C -6.10632307339745 5.09052097105879 -0.51744979759847 C -5.22860824644015 5.96619502008734 -1.10807721294724 C -4.19562128388920 6.53961638880025 -0.36202766662868 C -4.03925493077489 6.23680058111054 0.97021439435386 C -4.91420459333563 5.34022914000730 1.60365769190217 C -0.61882760199766 2.01983092350325 3.29139493672874 C -1.72591129644721 3.05539007972727 3.04635441058808 O -2.95531792898795 2.54539416959117 2.57451114130484 C -3.64207341090839 1.64052880229874 3.46951852402150 O -2.87648460524544 0.54133596789385 3.70832650516540 C -4.97117160621645 1.22869813907873 2.81904237056763 N -5.81471163161273 0.72118166900175 3.69548423183110 C -7.00619219696318 0.31090527267806 3.25623611429151 N -7.46349049264022 0.40033273095678 2.04403860366958 C -6.61080091450889 0.87385381302359 1.10718937117228 C -7.05951793865156 0.94313363361186 -0.22511633583279 C -6.21008711837163 1.35605330532298 -1.21311142337766 C -4.88527996275176 1.69815655135893 -0.90598173581874 C -4.42597382447550 1.65068917293575 0.38263257757641 C -5.27809380169215 1.26084490048499 1.43477037721337 C -4.33417149897805 -0.54763852857106 6.32898376762607 C -5.31547821594338 -0.00063151612071 7.37959013569632 O -5.64390394336395 1.35479954505232 7.10014605460139 C -6.83813825947802 1.57434422461552 6.50643653035826 O -7.60641944439246 0.65927736693464 6.24106182934833 C -7.12257073650431 2.99837606874194 6.32534721529809 N -6.30183786351542 3.83934463970714 6.96191892458557 C -6.54863887654156 5.13519516877847 6.84137150205975 N -7.49365653943594 5.71545763176003 6.14890643056288 C -8.34150606248123 4.89715389228624 5.48099067454944 C -9.36902350181314 5.47010693157168 4.71137280710402 C -10.26940153061268 4.66830878456754 4.05714141823322 C -10.18011494897687 3.27619926355710 4.16111516761323 C -9.18207234501435 2.68971510670895 4.90084155300987 C -8.22887780385618 3.47901465292455 5.56740857824165 H -2.88861914967206 4.27651627668296 8.10254389428403 H -4.07756232245205 3.51862394600423 7.01220524093704 H -2.14018674609172 5.43298927584427 5.70202382321553 H -3.38306435433592 6.10790091416061 6.78373441412812 H -7.38751806929736 2.92544325307730 3.09923102411464 H -6.91793437509912 4.63632196659182 -1.06392054087538 H -5.33818617816145 6.21881567667659 -2.15193231773035 H -3.51541353436824 7.23136831510162 -0.83549086108838 H -3.24378193978097 6.68219029333223 1.54637418500584 H -0.75277255899584 1.19343067695996 2.57244622036027 H 0.34924941595574 2.50327640852363 3.09933218371299 H -1.42563883198277 3.75542133349653 2.26136662984699 H -1.88073850030150 3.62427992043628 3.98007899189895 H -7.65401946198780 -0.11943961263050 4.00885287025057 H -8.07956477588586 0.65603725195681 -0.42579904422631 H -6.54985853134532 1.41370427718989 -2.23593209660266 H -4.22059548575971 2.00780520192396 -1.69838878515075 H -3.40819412752617 1.92193782471542 0.60706497383324 H -4.69420460917803 -0.21733596300673 5.34795439084616 H -4.34494676077905 -1.64510279390435 6.36937544865402 H -6.23525681622685 -0.59662447802156 7.37195309011737 H -4.87456332203573 0.00523484695781 8.38088896801886 H -5.89146227750845 5.79209910364991 7.39896545020392 H -9.42234875047684 6.54659224587310 4.65976344309803 H -11.05709493576201 5.10827899451592 3.46454471182493 H -10.90091448214742 2.65505440472345 3.65131505862986 H -9.12156975808147 1.61631209298752 4.97882633304095 N -3.83081619415972 2.24717639766482 4.74318648978022 H -4.57113464541655 2.94378059247018 4.75196250137353 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9460 N1-C8=1.4534 N1-C24=1.4452 Mo2-N1=1.9460 Mo2-N3=1.9084 Mo2-N6=2.3538 Mo2-N11=1.9131 Mo2-C42=2.4367 Mo2-O43=2.0879 Mo2-N96=1.8651 N3-Mo2=1.9084 N3-C4=1.4536 N3-C54=1.4474 C4-N3=1.4536 C4-C5=1.5222 C4-H20=1.0960 C4-H21=1.1003 C5-C4=1.5222 C5-N6=1.4688 C5-H22=1.0947 C5-H23=1.0968 N6-Mo2=2.3538 N6-C5=1.4688 N6-C7=1.4753 N6-C9=1.4689 C7-N6=1.4753 C7-C8=1.5397 C7-H14=1.0915 C7-H15=1.0919 C8-N1=1.4534 C8-C7=1.5397 C8-H12=1.1009 C8-H13=1.0953 C9-N6=1.4689 C9-C10=1.5218 C9-H18=1.0944 C9-H19=1.0975 C10-C9=1.5218 C10-N11=1.4449 C10-H16=1.0982 C10-H17=1.1007 N11-Mo2=1.9131 N11-C10=1.4449 N11-C39=1.4405 H12-C8=1.1009 H13-C8=1.0953 H14-C7=1.0915 H15-C7=1.0919 H16-C10=1.0982 H17-C10=1.1007 H18-C9=1.0944 H19-C9=1.0975 H20-C4=1.0960 H21-C4=1.1003 H22-C5=1.0947 H23-C5=1.0968 C24-N1=1.4452 C24-C25=1.5492 C24-H69=1.0980 C24-H70=1.0954 C25-C24=1.5492 C25-O26=1.4235 C25-H71=1.0979 C25-H72=1.0953 O26-C25=1.4235 O26-C27=1.3500 C27-O26=1.3500 C27-O28=1.2303 C27-C29=1.4597 O28-C27=1.2303 C29-C27=1.4597 C29-N30=1.3447 C29-C38=1.4268 N30-C29=1.3447 N30-C31=1.3197 C31-N30=1.3197 C31-N32=1.3099 C31-H73=1.0793 N32-C31=1.3099 N32-C33=1.3592 C33-N32=1.3592 C33-C34=1.4037 C33-C38=1.4252 C34-C33=1.4037 C34-C35=1.3733 C34-H74=1.0787 C35-C34=1.3733 C35-C36=1.3973 C35-H75=1.0796 C36-C35=1.3973 C36-C37=1.3751 C36-H76=1.0795 C37-C36=1.3751 C37-C38=1.4038 C37-H77=1.0785 C38-C29=1.4268 C38-C33=1.4252 C38-C37=1.4038 C39-N11=1.4405 C39-C40=1.5356 C39-H78=1.1035 C39-H79=1.0990 C40-C39=1.5356 C40-O41=1.4122 C40-H80=1.0938 C40-H81=1.1043 O41-C40=1.4122 O41-C42=1.4462 C42-Mo2=2.4367 C42-O41=1.4462 C42-O43=1.3607 C42-C44=1.5360 C42-N96=1.4233 O43-Mo2=2.0879 O43-C42=1.3607 C44-C42=1.5360 C44-N45=1.3181 C44-C53=1.4183 N45-C44=1.3181 N45-C46=1.3345 C46-N45=1.3345 C46-N47=1.2987 C46-H82=1.0823 N47-C46=1.2987 N47-C48=1.3524 C48-N47=1.3524 C48-C49=1.4075 C48-C53=1.4259 C49-C48=1.4075 C49-C50=1.3668 C49-H83=1.0785 C50-C49=1.3668 C50-C51=1.4023 C50-H84=1.0793 C51-C50=1.4023 C51-C52=1.3688 C51-H85=1.0796 C52-C51=1.3688 C52-C53=1.4089 C52-H86=1.0770 C53-C44=1.4183 C53-C48=1.4259 C53-C52=1.4089 C54-N3=1.4474 C54-C55=1.5382 C54-H87=1.0960 C54-H88=1.0983 C55-C54=1.5382 C55-O56=1.4224 C55-H89=1.0960 C55-H90=1.0941 O56-C55=1.4224 O56-C57=1.3516 C57-O56=1.3516 C57-O58=1.2239 C57-C59=1.4634 O58-C57=1.2239 C59-C57=1.4634 C59-N60=1.3364 C59-C68=1.4246 N60-C59=1.3364 N60-C61=1.3246 C61-N60=1.3246 C61-N62=1.3074 C61-H91=1.0837 N62-C61=1.3074 N62-C63=1.3545 C63-N62=1.3545 C63-C64=1.4058 C63-C68=1.4252 C64-C63=1.4058 C64-C65=1.3717 C64-H92=1.0790 C65-C64=1.3717 C65-C66=1.3988 C65-H93=1.0794 C66-C65=1.3988 C66-C67=1.3738 C66-H94=1.0795 C67-C66=1.3738 C67-C68=1.4057 C67-H95=1.0779 C68-C59=1.4246 C68-C63=1.4252 C68-C67=1.4057 H69-C24=1.0980 H70-C24=1.0954 H71-C25=1.0979 H72-C25=1.0953 H73-C31=1.0793 H74-C34=1.0787 H75-C35=1.0796 H76-C36=1.0795 H77-C37=1.0785 H78-C39=1.1035 H79-C39=1.0990 H80-C40=1.0938 H81-C40=1.1043 H82-C46=1.0823 H83-C49=1.0785 H84-C50=1.0793 H85-C51=1.0796 H86-C52=1.0770 H87-C54=1.0960 H88-C54=1.0983 H89-C55=1.0960 H90-C55=1.0941 H91-C61=1.0837 H92-C64=1.0790 H93-C65=1.0794 H94-C66=1.0795 H95-C67=1.0779 N96-Mo2=1.8651 N96-C42=1.4233 N96-H97=1.0166 H97-N96=1.0166 C H Rav=1.0903 sigma=0.0090 Rmin=1.0770 Rmax=1.1043 39 C C Rav=1.4358 sigma=0.0592 Rmin=1.3668 Rmax=1.5492 30 N H Rav=1.0166 sigma=0.0000 Rmin=1.0166 Rmax=1.0166 1 N C Rav=1.3855 sigma=0.0632 Rmin=1.2987 Rmax=1.4753 22 O C Rav=1.3578 sigma=0.0771 Rmin=1.2239 Rmax=1.4462 9 Mo C Rav=2.4367 sigma=0.0000 Rmin=2.4367 Rmax=2.4367 1 Mo N Rav=1.9973 sigma=0.1801 Rmin=1.8651 Rmax=2.3538 5 Mo O Rav=2.0879 sigma=0.0000 Rmin=2.0879 Rmax=2.0879 1 selected bond angles (degree) -------------------- C8-N1-Mo2=118.05 C24-N1-Mo2=128.02 C24-N1-C8=112.96 N3-Mo2-N1=110.27 N6-Mo2-N1= 71.79 N6-Mo2-N3= 73.61 N11-Mo2-N1= 97.10 N11-Mo2-N3=125.34 N11-Mo2-N6= 71.53 C42-Mo2-N1=119.87 C42-Mo2-N3=109.75 C42-Mo2-N6=163.47 C42-Mo2-N11= 94.43 O43-Mo2-N1=152.25 O43-Mo2-N3= 92.74 O43-Mo2-N6=131.77 O43-Mo2-N11= 80.89 O43-Mo2-C42= 33.90 N96-Mo2-N1= 90.04 N96-Mo2-N3=107.24 N96-Mo2-N6=160.37 N96-Mo2-N11=119.44 N96-Mo2-C42= 35.60 N96-Mo2-O43= 67.77 C4-N3-Mo2=128.30 C54-N3-Mo2=119.98 C54-N3-C4=111.72 C5-C4-N3=106.78 H20-C4-N3=111.31 H20-C4-C5=109.52 H21-C4-N3=109.84 H21-C4-C5=112.19 H21-C4-H20=107.24 N6-C5-C4=108.21 H22-C5-C4=107.96 H22-C5-N6=108.02 H23-C5-C4=111.78 H23-C5-N6=111.16 H23-C5-H22=109.59 C5-N6-Mo2=108.87 C7-N6-Mo2=111.50 C7-N6-C5=110.66 C9-N6-Mo2=103.63 C9-N6-C5=110.67 C9-N6-C7=111.30 C8-C7-N6=108.73 H14-C7-N6=111.11 H14-C7-C8=110.52 H15-C7-N6=109.60 H15-C7-C8=108.91 H15-C7-H14=107.94 C7-C8-N1=107.66 H12-C8-N1=110.45 H12-C8-C7=110.16 H13-C8-N1=111.09 H13-C8-C7=109.93 H13-C8-H12=107.56 C10-C9-N6=107.03 H18-C9-N6=108.74 H18-C9-C10=108.62 H19-C9-N6=111.15 H19-C9-C10=112.00 H19-C9-H18=109.21 N11-C10-C9=106.28 H16-C10-C9=110.26 H16-C10-N11=110.66 H17-C10-C9=111.97 H17-C10-N11=110.10 H17-C10-H16=107.61 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=106.57 N3-Mo2-N1-C24=274.37 N6-Mo2-N1-C8= 42.56 N6-Mo2-N1-C24=210.36 N11-Mo2-N1-C8=334.71 N11-Mo2-N1-C24=142.51 C42-Mo2-N1-C8=235.43 C42-Mo2-N1-C24= 43.23 O43-Mo2-N1-C8=250.80 O43-Mo2-N1-C24= 58.60 N96-Mo2-N1-C8=215.01 N96-Mo2-N1-C24= 22.81 C4-N3-Mo2-N1=291.84 C4-N3-Mo2-N6=354.72 C4-N3-Mo2-N11= 46.88 C4-N3-Mo2-C42=157.69 C4-N3-Mo2-O43=127.65 C4-N3-Mo2-N96=195.21 C54-N3-Mo2-N1=111.97 C54-N3-Mo2-N6=174.84 C54-N3-Mo2-N11=227.01 C54-N3-Mo2-C42=337.81 C54-N3-Mo2-O43=307.78 C54-N3-Mo2-N96= 15.34 C5-C4-N3-Mo2= 26.87 C5-C4-N3-C54=206.76 H20-C4-N3-Mo2=146.37 H20-C4-N3-C54=326.25 H21-C4-N3-Mo2=264.99 H21-C4-N3-C54= 84.88 N6-C5-C4-N3=320.59 N6-C5-C4-H20=199.94 N6-C5-C4-H21= 80.98 H22-C5-C4-N3= 77.26 H22-C5-C4-H20=316.61 H22-C5-C4-H21=197.65 H23-C5-C4-N3=197.86 H23-C5-C4-H20= 77.22 H23-C5-C4-H21=318.25 C5-N6-Mo2-N1= 99.81 C5-N6-Mo2-N3=341.32 C5-N6-Mo2-N11=204.10 C5-N6-Mo2-C42=237.04 C5-N6-Mo2-O43=262.63 C5-N6-Mo2-N96= 76.78 C7-N6-Mo2-N1=337.44 C7-N6-Mo2-N3=218.96 C7-N6-Mo2-N11= 81.74 C7-N6-Mo2-C42=114.68 C7-N6-Mo2-O43=140.26 C7-N6-Mo2-N96=314.42 C9-N6-Mo2-N1=217.63 C9-N6-Mo2-N3= 99.15 C9-N6-Mo2-N11=321.93 C9-N6-Mo2-C42=354.86 C9-N6-Mo2-O43= 20.45 C9-N6-Mo2-N96=194.61 Mo2-N6-C5-C4= 36.49 Mo2-N6-C5-H22=279.86 Mo2-N6-C5-H23=159.59 C7-N6-C5-C4=159.36 C7-N6-C5-H22= 42.72 C7-N6-C5-H23=282.46 C9-N6-C5-C4=283.21 C9-N6-C5-H22=166.58 C9-N6-C5-H23= 46.31 C8-C7-N6-Mo2= 1.71 C8-C7-N6-C5=240.38 C8-C7-N6-C9=116.89 H14-C7-N6-Mo2=239.87 H14-C7-N6-C5=118.54 H14-C7-N6-C9=355.04 H15-C7-N6-Mo2=120.66 H15-C7-N6-C5=359.33 H15-C7-N6-C9=235.84 C7-C8-N1-Mo2=304.87 C7-C8-N1-C24=135.29 H12-C8-N1-Mo2= 65.19 H12-C8-N1-C24=255.60 H13-C8-N1-Mo2=184.46 H13-C8-N1-C24= 14.87 N1-C8-C7-N6= 27.59 N1-C8-C7-H14=149.79 N1-C8-C7-H15=268.22 H12-C8-C7-N6=267.09 H12-C8-C7-H14= 29.29 H12-C8-C7-H15=147.71 H13-C8-C7-N6=148.74 H13-C8-C7-H14=270.93 H13-C8-C7-H15= 29.36 C10-C9-N6-Mo2= 49.96 C10-C9-N6-C5=166.52 C10-C9-N6-C7=290.01 H18-C9-N6-Mo2=292.80 H18-C9-N6-C5= 49.36 H18-C9-N6-C7=172.85 H19-C9-N6-Mo2=172.54 H19-C9-N6-C5=289.10 H19-C9-N6-C7= 52.59 N11-C10-C9-N6=322.82 N11-C10-C9-H18= 80.06 N11-C10-C9-H19=200.76 H16-C10-C9-N6=202.84 H16-C10-C9-H18=320.08 H16-C10-C9-H19= 80.79 H17-C10-C9-N6= 83.07 H17-C10-C9-H18=200.31 H17-C10-C9-H19=321.02 CMA Distance (Angstroems) --------------------------- R(CMA): 5.3369 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 274 : : # atomic orbitals 273 : : # shells 155 : : # electrons 293 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -164.9206048 -0.164921E+03 0.113E-04 0.03 0.0 T 2 -164.9206048 0.432220E-08 0.264E-04 0.03 38.5 T 3 -164.9206048 0.107838E-07 0.277E-04 0.03 36.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7622519 -20.7419 ... ... ... ... 141 2.0000 -0.4117916 -11.2054 142 2.0000 -0.4109006 -11.1812 143 2.0000 -0.3958246 -10.7709 144 2.0000 -0.3899858 -10.6121 145 2.0000 -0.3816650 -10.3856 146 2.0000 -0.3805716 -10.3559 147 0.6436 -0.3256660 -8.8618 (HOMO) 148 0.3522 -0.3245252 -8.8308 (LUMO) 149 0.0042 -0.3199074 -8.7051 150 0.0000 -0.3126644 -8.5080 151 -0.3010808 -8.1928 152 -0.2763187 -7.5190 ... ... ... 273 2.1222212 57.7486 ------------------------------------------------------------- HL-Gap 0.0011408 Eh 0.0310 eV Fermi-level -0.3391116 Eh -9.2277 eV SCC (total) 0 d, 0 h, 0 min, 0.089 sec SCC setup ... 0 min, 0.002 sec ( 2.097%) Dispersion ... 0 min, 0.002 sec ( 1.723%) classical contributions ... 0 min, 0.000 sec ( 0.206%) integral evaluation ... 0 min, 0.010 sec ( 11.537%) iterations ... 0 min, 0.030 sec ( 33.152%) molecular gradient ... 0 min, 0.045 sec ( 50.096%) printout ... 0 min, 0.001 sec ( 1.162%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.833069874485 Eh :: :: total w/o Gsasa/hb -162.793588166056 Eh :: :: gradient norm 0.000929190800 Eh/a0 :: :: HOMO-LUMO gap 0.031041806065 eV :: ::.................................................:: :: SCC energy -164.920604812224 Eh :: :: -> isotropic ES 0.395236533859 Eh :: :: -> anisotropic ES -0.032117639264 Eh :: :: -> anisotropic XC 0.082544004105 Eh :: :: -> dispersion -0.169846056734 Eh :: :: -> Gsolv -0.126006546479 Eh :: :: -> Gelec -0.086524838050 Eh :: :: -> Gsasa -0.044005588301 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.075825447538 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00095 estimated CPU time 33.42 min estimated wall time 4.18 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 9.25 17.45 20.44 31.09 33.24 35.61 eigval : 45.83 50.94 54.86 58.36 66.98 69.84 eigval : 71.68 79.08 85.69 99.92 103.99 108.95 eigval : 110.74 115.31 118.18 124.95 142.04 154.05 eigval : 159.65 165.38 167.08 171.80 180.39 187.00 eigval : 196.57 206.49 208.78 213.15 221.49 238.20 eigval : 240.86 251.44 253.99 263.14 270.61 279.41 eigval : 285.05 291.60 301.45 310.59 323.07 334.29 eigval : 348.30 356.04 359.61 361.22 362.88 371.28 eigval : 371.75 382.48 397.50 402.02 415.09 426.68 eigval : 428.05 432.98 434.75 436.80 441.51 461.68 eigval : 467.29 474.22 478.42 484.07 489.99 495.25 eigval : 500.42 513.18 514.67 517.32 528.03 532.67 eigval : 552.11 555.20 555.96 558.18 581.62 583.53 eigval : 587.85 599.52 603.17 618.52 636.17 639.85 eigval : 642.49 656.63 672.33 680.65 695.94 715.58 eigval : 742.04 744.90 746.57 761.52 765.91 767.41 eigval : 770.69 773.03 777.76 804.65 805.69 806.74 eigval : 809.56 841.51 851.90 857.64 858.06 867.06 eigval : 868.66 872.59 874.81 885.10 894.91 897.20 eigval : 899.32 902.21 906.52 910.25 914.77 916.52 eigval : 917.20 919.41 920.80 921.36 925.85 935.24 eigval : 944.82 955.70 968.83 980.83 982.59 989.53 eigval : 993.70 1012.06 1019.06 1026.94 1031.08 1047.18 eigval : 1050.97 1054.19 1057.29 1063.50 1068.54 1074.56 eigval : 1075.00 1075.68 1078.98 1086.80 1095.41 1098.44 eigval : 1103.50 1112.51 1113.52 1121.90 1131.72 1139.16 eigval : 1141.89 1145.62 1146.33 1149.14 1157.41 1169.33 eigval : 1175.42 1177.12 1179.31 1188.25 1193.27 1195.54 eigval : 1201.98 1205.53 1207.31 1212.92 1215.53 1216.31 eigval : 1216.78 1221.89 1224.18 1231.37 1232.86 1241.79 eigval : 1243.62 1249.63 1251.45 1253.72 1257.88 1264.58 eigval : 1298.82 1299.30 1300.30 1301.16 1301.58 1303.91 eigval : 1305.18 1310.27 1312.65 1317.03 1319.36 1320.94 eigval : 1322.32 1329.09 1330.80 1332.29 1342.59 1344.26 eigval : 1347.80 1349.98 1355.37 1371.01 1374.72 1387.06 eigval : 1404.99 1409.72 1414.46 1417.00 1420.24 1423.77 eigval : 1427.10 1436.05 1438.73 1443.18 1444.34 1446.07 eigval : 1453.50 1457.82 1470.06 1473.70 1479.58 1481.66 eigval : 1494.70 1500.35 1528.37 1529.65 1539.80 1555.19 eigval : 1581.07 1584.50 1602.69 1616.94 1647.90 2827.60 eigval : 2840.67 2845.35 2860.77 2861.97 2888.33 2888.60 eigval : 2896.15 2903.13 2906.46 2914.12 2922.45 2928.04 eigval : 2928.29 2929.51 2931.89 2933.00 2942.49 2948.41 eigval : 2952.23 2954.64 2962.87 2975.96 2981.59 3032.91 eigval : 3056.38 3083.71 3085.54 3086.85 3089.16 3091.84 eigval : 3093.68 3095.21 3102.98 3103.62 3108.62 3111.09 eigval : 3120.98 3129.85 3309.76 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7622537 -20.7420 ... ... ... ... 135 2.0000 -0.4279588 -11.6454 136 2.0000 -0.4263903 -11.6027 137 2.0000 -0.4204493 -11.4410 138 2.0000 -0.4184282 -11.3860 139 2.0000 -0.4174762 -11.3601 140 2.0000 -0.4131801 -11.2432 141 2.0000 -0.4117921 -11.2054 142 2.0000 -0.4109003 -11.1812 143 2.0000 -0.3958248 -10.7709 144 2.0000 -0.3899861 -10.6121 145 2.0000 -0.3816667 -10.3857 146 2.0000 -0.3805706 -10.3559 147 0.6434 -0.3256655 -8.8618 (HOMO) 148 0.3524 -0.3245267 -8.8308 (LUMO) 149 0.0042 -0.3199076 -8.7051 150 0.0000 -0.3126646 -8.5080 151 -0.3010810 -8.1928 152 -0.2763189 -7.5190 153 -0.2640683 -7.1857 154 -0.2604161 -7.0863 155 -0.2541711 -6.9163 156 -0.2525579 -6.8724 157 -0.2350743 -6.3967 158 -0.2341366 -6.3712 ... ... ... 273 2.1222208 57.7486 ------------------------------------------------------------- HL-Gap 0.0011388 Eh 0.0310 eV Fermi-level -0.3391114 Eh -9.2277 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.277 27.151 7.739 2 42 Mo 6.407 0.814 345.022 38.204 3 7 N 2.679 -0.226 25.937 7.564 4 6 C 3.810 -0.015 20.837 6.498 5 6 C 3.784 -0.033 21.186 6.556 6 7 N 3.454 -0.111 23.425 7.188 7 6 C 3.769 -0.043 21.377 6.589 8 6 C 3.872 -0.014 20.771 6.481 9 6 C 3.813 -0.032 21.139 6.544 10 6 C 3.814 -0.005 20.652 6.468 11 7 N 2.682 -0.236 26.179 7.599 12 1 H 0.923 0.064 2.158 2.297 13 1 H 0.924 0.085 1.926 2.170 14 1 H 0.924 0.110 1.694 2.035 15 1 H 0.924 0.108 1.714 2.047 16 1 H 0.923 0.090 1.884 2.146 17 1 H 0.923 0.088 1.901 2.156 18 1 H 0.924 0.102 1.770 2.081 19 1 H 0.924 0.112 1.682 2.028 20 1 H 0.924 0.089 1.884 2.147 21 1 H 0.923 0.085 1.933 2.174 22 1 H 0.924 0.104 1.748 2.068 23 1 H 0.924 0.113 1.671 2.022 24 6 C 3.791 -0.025 21.025 6.530 25 6 C 3.686 0.066 19.660 6.348 26 8 O 1.705 -0.281 18.660 5.832 27 6 C 2.715 0.320 21.561 7.601 28 8 O 0.856 -0.514 24.092 6.581 29 6 C 2.955 0.087 26.053 8.372 30 7 N 1.838 -0.354 30.053 8.124 31 6 C 2.891 0.190 23.955 8.024 32 7 N 1.837 -0.365 30.348 8.164 33 6 C 2.987 0.111 25.553 8.292 34 6 C 2.920 -0.058 29.446 8.899 35 6 C 2.916 -0.031 28.784 8.798 36 6 C 2.916 -0.035 28.873 8.811 37 6 C 2.914 -0.053 29.317 8.879 38 6 C 2.974 -0.019 28.488 8.755 39 6 C 3.908 0.006 20.415 6.422 40 6 C 3.748 0.096 19.058 6.227 41 8 O 1.697 -0.398 20.791 6.156 42 6 C 4.350 0.398 14.844 5.472 43 8 O 1.630 -0.542 23.833 6.590 44 6 C 2.959 0.155 24.651 8.144 45 7 N 1.842 -0.328 29.345 8.028 46 6 C 2.902 0.171 24.324 8.087 47 7 N 1.839 -0.302 28.677 7.936 48 6 C 2.999 0.124 25.278 8.247 49 6 C 2.920 -0.047 29.161 8.856 50 6 C 2.916 -0.022 28.562 8.764 51 6 C 2.917 -0.030 28.745 8.792 52 6 C 2.914 -0.048 29.184 8.859 53 6 C 2.973 -0.009 28.238 8.716 54 6 C 3.882 -0.017 20.835 6.490 55 6 C 3.700 0.058 19.763 6.357 56 8 O 1.704 -0.256 18.247 5.767 57 6 C 2.727 0.332 21.349 7.564 58 8 O 0.856 -0.493 23.632 6.518 59 6 C 2.961 0.092 25.962 8.358 60 7 N 1.839 -0.309 28.851 7.960 61 6 C 2.899 0.170 24.344 8.090 62 7 N 1.837 -0.309 28.852 7.960 63 6 C 2.990 0.112 25.527 8.288 64 6 C 2.920 -0.058 29.438 8.897 65 6 C 2.916 -0.031 28.781 8.797 66 6 C 2.916 -0.035 28.880 8.812 67 6 C 2.914 -0.057 29.424 8.895 68 6 C 2.974 -0.004 28.115 8.697 69 1 H 0.923 0.074 2.039 2.233 70 1 H 0.924 0.120 1.614 1.987 71 1 H 0.924 0.065 2.142 2.289 72 1 H 0.924 0.062 2.170 2.304 73 1 H 0.926 0.040 2.447 2.446 74 1 H 0.926 0.048 2.349 2.397 75 1 H 0.926 0.059 2.210 2.324 76 1 H 0.926 0.055 2.260 2.351 77 1 H 0.926 0.045 2.381 2.413 78 1 H 0.923 0.087 1.907 2.160 79 1 H 0.923 0.071 2.075 2.253 80 1 H 0.924 0.062 2.178 2.308 81 1 H 0.923 0.061 2.185 2.312 82 1 H 0.925 0.046 2.374 2.410 83 1 H 0.926 0.068 2.108 2.271 84 1 H 0.926 0.072 2.064 2.246 85 1 H 0.926 0.061 2.188 2.313 86 1 H 0.926 0.046 2.367 2.406 87 1 H 0.924 0.110 1.694 2.035 88 1 H 0.923 0.070 2.088 2.260 89 1 H 0.924 0.076 2.025 2.226 90 1 H 0.924 0.088 1.897 2.154 91 1 H 0.925 0.028 2.612 2.527 92 1 H 0.926 0.054 2.275 2.359 93 1 H 0.926 0.059 2.216 2.328 94 1 H 0.926 0.053 2.288 2.366 95 1 H 0.926 0.040 2.445 2.445 96 7 N 2.632 -0.423 31.022 8.272 97 1 H 0.860 0.276 0.790 1.392 Mol. C6AA /au·bohr⁶ : 125128.911353 Mol. C8AA /au·bohr⁸ : 3342180.964726 Mol. α(0) /au : 555.343546 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 3.348 -- 2 Mo 1.043 24 C 1.016 8 C 0.998 2 42 Mo 7.014 -- 11 N 1.212 3 N 1.195 96 N 1.174 1 N 1.043 43 O 0.634 6 N 0.462 3 7 N 3.430 -- 2 Mo 1.195 54 C 1.002 4 C 0.988 4 6 C 3.970 -- 5 C 0.990 3 N 0.988 20 H 0.953 21 H 0.941 5 6 C 3.955 -- 4 C 0.990 6 N 0.967 23 H 0.955 22 H 0.947 6 7 N 3.510 -- 5 C 0.967 9 C 0.966 7 C 0.963 2 Mo 0.462 7 6 C 3.951 -- 8 C 0.976 6 N 0.963 15 H 0.960 14 H 0.956 8 6 C 3.978 -- 1 N 0.998 7 C 0.976 13 H 0.960 12 H 0.936 9 6 C 3.956 -- 10 C 0.994 6 N 0.966 19 H 0.954 18 H 0.939 10 6 C 3.970 -- 11 N 0.995 9 C 0.994 16 H 0.948 17 H 0.941 11 7 N 3.425 -- 2 Mo 1.212 39 C 1.011 10 C 0.995 12 1 H 0.995 -- 8 C 0.936 13 1 H 0.991 -- 8 C 0.960 14 1 H 0.987 -- 7 C 0.956 15 1 H 0.987 -- 7 C 0.960 16 1 H 0.991 -- 10 C 0.948 17 1 H 0.991 -- 10 C 0.941 18 1 H 0.989 -- 9 C 0.939 19 1 H 0.986 -- 9 C 0.954 20 1 H 0.991 -- 4 C 0.953 21 1 H 0.992 -- 4 C 0.941 22 1 H 0.988 -- 5 C 0.947 23 1 H 0.986 -- 5 C 0.955 24 6 C 3.971 -- 1 N 1.016 25 C 0.969 69 H 0.953 70 H 0.920 25 6 C 3.913 -- 24 C 0.969 72 H 0.965 71 H 0.957 26 O 0.941 26 8 O 2.267 -- 27 C 1.095 25 C 0.941 28 O 0.146 27 6 C 3.828 -- 28 O 1.583 26 O 1.095 29 C 1.064 28 8 O 1.853 -- 27 C 1.583 26 O 0.146 29 6 C 3.820 -- 30 N 1.331 38 C 1.218 27 C 1.064 30 7 N 2.958 -- 31 C 1.389 29 C 1.331 31 6 C 3.947 -- 32 N 1.464 30 N 1.389 73 H 0.947 32 7 N 2.906 -- 31 C 1.464 33 C 1.246 33 6 C 3.954 -- 34 C 1.299 32 N 1.246 38 C 1.233 34 6 C 3.949 -- 35 C 1.509 33 C 1.299 74 H 0.968 37 C 0.103 35 6 C 3.954 -- 34 C 1.509 36 C 1.354 75 H 0.968 36 6 C 3.961 -- 37 C 1.507 35 C 1.354 76 H 0.969 37 6 C 3.944 -- 36 C 1.507 38 C 1.309 77 H 0.964 34 C 0.103 38 6 C 3.973 -- 37 C 1.309 33 C 1.233 29 C 1.218 39 6 C 3.983 -- 11 N 1.011 40 C 0.975 79 H 0.954 78 H 0.925 40 6 C 3.946 -- 39 C 0.975 41 O 0.972 80 H 0.965 81 H 0.906 41 8 O 2.058 -- 40 C 0.972 42 C 0.865 42 6 C 3.926 -- 43 O 1.033 96 N 0.995 44 C 0.909 41 O 0.865 43 8 O 1.991 -- 42 C 1.033 2 Mo 0.634 44 6 C 3.938 -- 45 N 1.472 53 C 1.253 42 C 0.909 45 7 N 3.053 -- 44 C 1.472 46 C 1.318 46 6 C 3.959 -- 47 N 1.533 45 N 1.318 82 H 0.950 47 7 N 3.033 -- 46 C 1.533 48 C 1.265 48 6 C 3.971 -- 49 C 1.276 47 N 1.265 53 C 1.231 49 6 C 3.981 -- 50 C 1.549 48 C 1.276 83 H 0.965 52 C 0.116 50 6 C 3.980 -- 49 C 1.549 51 C 1.324 84 H 0.966 51 6 C 3.986 -- 52 C 1.550 50 C 1.324 85 H 0.968 52 6 C 3.982 -- 51 C 1.550 53 C 1.282 86 H 0.960 49 C 0.116 53 6 C 3.987 -- 52 C 1.282 44 C 1.253 48 C 1.231 54 6 C 3.972 -- 3 N 1.002 55 C 0.973 88 H 0.955 87 H 0.913 55 6 C 3.920 -- 54 C 0.973 89 H 0.960 90 H 0.955 56 O 0.947 56 8 O 2.298 -- 57 C 1.099 55 C 0.947 58 O 0.148 57 6 C 3.844 -- 58 O 1.620 56 O 1.099 59 C 1.045 58 8 O 1.896 -- 57 C 1.620 56 O 0.148 59 6 C 3.849 -- 60 N 1.367 68 C 1.227 57 C 1.045 60 7 N 2.972 -- 61 C 1.378 59 C 1.367 61 6 C 3.956 -- 62 N 1.482 60 N 1.378 91 H 0.955 62 7 N 2.944 -- 61 C 1.482 63 C 1.262 63 6 C 3.961 -- 64 C 1.289 62 N 1.262 68 C 1.229 64 6 C 3.954 -- 65 C 1.521 63 C 1.289 92 H 0.967 67 C 0.105 65 6 C 3.960 -- 64 C 1.521 66 C 1.345 93 H 0.968 66 6 C 3.964 -- 67 C 1.516 65 C 1.345 94 H 0.969 67 6 C 3.951 -- 66 C 1.516 68 C 1.300 95 H 0.962 64 C 0.105 68 6 C 3.977 -- 67 C 1.300 63 C 1.229 59 C 1.227 69 1 H 0.992 -- 24 C 0.953 70 1 H 0.985 -- 24 C 0.920 71 1 H 0.995 -- 25 C 0.957 72 1 H 0.993 -- 25 C 0.965 73 1 H 0.997 -- 31 C 0.947 74 1 H 0.997 -- 34 C 0.968 75 1 H 0.996 -- 35 C 0.968 76 1 H 0.996 -- 36 C 0.969 77 1 H 0.998 -- 37 C 0.964 78 1 H 0.991 -- 39 C 0.925 79 1 H 0.994 -- 39 C 0.954 80 1 H 0.994 -- 40 C 0.965 81 1 H 0.995 -- 40 C 0.906 82 1 H 0.997 -- 46 C 0.950 83 1 H 0.995 -- 49 C 0.965 84 1 H 0.994 -- 50 C 0.966 85 1 H 0.996 -- 51 C 0.968 86 1 H 0.998 -- 52 C 0.960 87 1 H 0.987 -- 54 C 0.913 88 1 H 0.994 -- 54 C 0.955 89 1 H 0.994 -- 55 C 0.960 90 1 H 0.991 -- 55 C 0.955 91 1 H 0.998 -- 61 C 0.955 92 1 H 0.997 -- 64 C 0.967 93 1 H 0.996 -- 65 C 0.968 94 1 H 0.997 -- 66 C 0.969 95 1 H 0.998 -- 67 C 0.962 96 7 N 3.333 -- 2 Mo 1.174 42 C 0.995 97 H 0.844 97 1 H 0.922 -- 96 N 0.844 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 9.704 -4.259 4.726 full: 9.412 -3.889 3.804 27.631 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -155.902 88.899 -45.008 124.080 -46.543 200.910 q+dip: -147.007 87.505 -32.698 123.106 -47.316 179.705 full: -147.805 82.651 -29.803 119.275 -46.175 177.608 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 854.7662835 center of mass at/Å : -4.4616536 2.5890735 4.2739548 moments of inertia/u·Å² : 0.6781461E+04 0.1055047E+05 0.1189962E+05 rotational constants/cm⁻¹ : 0.2485841E-02 0.1597809E-02 0.1416653E-02 * 102 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9460462 (max) 2 42 Mo 3 7 N 1.9084419 3 7 N 4 6 C 1.4536494 4 6 C 5 6 C 1.5222027 5 6 C 6 7 N 1.4688125 6 7 N 7 6 C 1.4752613 1 7 N 8 6 C 1.4533602 7 6 C 8 6 C 1.5397468 6 7 N 9 6 C 1.4689002 9 6 C 10 6 C 1.5217875 2 42 Mo 11 7 N 1.9130680 10 6 C 11 7 N 1.4449024 8 6 C 12 1 H 1.1008582 8 6 C 13 1 H 1.0953193 7 6 C 14 1 H 1.0915448 7 6 C 15 1 H 1.0919200 10 6 C 16 1 H 1.0982384 10 6 C 17 1 H 1.1006553 9 6 C 18 1 H 1.0944493 9 6 C 19 1 H 1.0975162 4 6 C 20 1 H 1.0959549 4 6 C 21 1 H 1.1003017 5 6 C 22 1 H 1.0947178 5 6 C 23 1 H 1.0967759 1 7 N 24 6 C 1.4451673 25 6 C 26 8 O 1.4234657 26 8 O 27 6 C 1.3499595 27 6 C 28 8 O 1.2302518 29 6 C 30 7 N 1.3447499 30 7 N 31 6 C 1.3196837 31 6 C 32 7 N 1.3098907 32 7 N 33 6 C 1.3592319 33 6 C 34 6 C 1.4036983 34 6 C 35 6 C 1.3733279 35 6 C 36 6 C 1.3973061 36 6 C 37 6 C 1.3751426 29 6 C 38 6 C 1.4268470 33 6 C 38 6 C 1.4251561 37 6 C 38 6 C 1.4037906 11 7 N 39 6 C 1.4404608 39 6 C 40 6 C 1.5355984 40 6 C 41 8 O 1.4121519 41 8 O 42 6 C 1.4461857 42 6 C 43 8 O 1.3606545 42 6 C 44 6 C 1.5359773 44 6 C 45 7 N 1.3180605 45 7 N 46 6 C 1.3345006 46 6 C 47 7 N 1.2986694 47 7 N 48 6 C 1.3524010 48 6 C 49 6 C 1.4075459 49 6 C 50 6 C 1.3668102 50 6 C 51 6 C 1.4023115 51 6 C 52 6 C 1.3688471 44 6 C 53 6 C 1.4182538 48 6 C 53 6 C 1.4258962 52 6 C 53 6 C 1.4089291 3 7 N 54 6 C 1.4473666 54 6 C 55 6 C 1.5381657 55 6 C 56 8 O 1.4223734 56 8 O 57 6 C 1.3516238 57 6 C 58 8 O 1.2239393 59 6 C 60 7 N 1.3364335 60 7 N 61 6 C 1.3246401 61 6 C 62 7 N 1.3073910 62 7 N 63 6 C 1.3544673 63 6 C 64 6 C 1.4058376 64 6 C 65 6 C 1.3717069 65 6 C 66 6 C 1.3988395 66 6 C 67 6 C 1.3737715 59 6 C 68 6 C 1.4245702 63 6 C 68 6 C 1.4252272 67 6 C 68 6 C 1.4056620 24 6 C 69 1 H 1.0980343 24 6 C 70 1 H 1.0954143 25 6 C 71 1 H 1.0978620 25 6 C 72 1 H 1.0952581 31 6 C 73 1 H 1.0792501 34 6 C 74 1 H 1.0787215 35 6 C 75 1 H 1.0795639 36 6 C 76 1 H 1.0795235 37 6 C 77 1 H 1.0784756 39 6 C 78 1 H 1.1035244 39 6 C 79 1 H 1.0989909 40 6 C 80 1 H 1.0938068 40 6 C 81 1 H 1.1042866 46 6 C 82 1 H 1.0822703 49 6 C 83 1 H 1.0785146 50 6 C 84 1 H 1.0793195 51 6 C 85 1 H 1.0796281 52 6 C 86 1 H 1.0769501 54 6 C 87 1 H 1.0959665 54 6 C 88 1 H 1.0982603 55 6 C 89 1 H 1.0960195 55 6 C 90 1 H 1.0940932 61 6 C 91 1 H 1.0836582 64 6 C 92 1 H 1.0790403 65 6 C 93 1 H 1.0794470 66 6 C 94 1 H 1.0794764 67 6 C 95 1 H 1.0779316 2 42 Mo 96 7 N 1.8650945 42 6 C 96 7 N 1.4233326 96 7 N 97 1 H 1.0165658 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0902959 1.1042866 1.0769501 6 C 6 C 27 1.4297391 1.5397468 1.3668102 1 H 7 N 1 1.0165658 1.0165658 1.0165658 6 C 7 N 22 1.3855151 1.4752613 1.2986694 6 C 8 O 9 1.3578451 1.4461857 1.2239393 7 N 42 Mo 4 1.9081627 1.9460462 1.8650945 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 9.25 17.45 20.44 31.09 33.24 35.61 eigval : 45.83 50.94 54.86 58.36 66.98 69.84 eigval : 71.68 79.08 85.69 99.92 103.99 108.95 eigval : 110.74 115.31 118.18 124.95 142.04 154.05 eigval : 159.65 165.38 167.08 171.80 180.39 187.00 eigval : 196.57 206.49 208.78 213.15 221.49 238.20 eigval : 240.86 251.44 253.99 263.14 270.61 279.41 eigval : 285.05 291.60 301.45 310.59 323.07 334.29 eigval : 348.30 356.04 359.61 361.22 362.88 371.28 eigval : 371.75 382.48 397.50 402.02 415.09 426.68 eigval : 428.05 432.98 434.75 436.80 441.51 461.68 eigval : 467.29 474.22 478.42 484.07 489.99 495.25 eigval : 500.42 513.18 514.67 517.32 528.03 532.67 eigval : 552.11 555.20 555.96 558.18 581.62 583.53 eigval : 587.85 599.52 603.17 618.52 636.17 639.85 eigval : 642.49 656.63 672.33 680.65 695.94 715.58 eigval : 742.04 744.90 746.57 761.52 765.91 767.41 eigval : 770.69 773.03 777.76 804.65 805.69 806.74 eigval : 809.56 841.51 851.90 857.64 858.06 867.06 eigval : 868.66 872.59 874.81 885.10 894.91 897.20 eigval : 899.32 902.21 906.52 910.25 914.77 916.52 eigval : 917.20 919.41 920.80 921.36 925.85 935.24 eigval : 944.82 955.70 968.83 980.83 982.59 989.53 eigval : 993.70 1012.06 1019.06 1026.94 1031.08 1047.18 eigval : 1050.97 1054.19 1057.29 1063.50 1068.54 1074.56 eigval : 1075.00 1075.68 1078.98 1086.80 1095.41 1098.44 eigval : 1103.50 1112.51 1113.52 1121.90 1131.72 1139.16 eigval : 1141.89 1145.62 1146.33 1149.14 1157.41 1169.33 eigval : 1175.42 1177.12 1179.31 1188.25 1193.27 1195.54 eigval : 1201.98 1205.53 1207.31 1212.92 1215.53 1216.31 eigval : 1216.78 1221.89 1224.18 1231.37 1232.86 1241.79 eigval : 1243.62 1249.63 1251.45 1253.72 1257.88 1264.58 eigval : 1298.82 1299.30 1300.30 1301.16 1301.58 1303.91 eigval : 1305.18 1310.27 1312.65 1317.03 1319.36 1320.94 eigval : 1322.32 1329.09 1330.80 1332.29 1342.59 1344.26 eigval : 1347.80 1349.98 1355.37 1371.01 1374.72 1387.06 eigval : 1404.99 1409.72 1414.46 1417.00 1420.24 1423.77 eigval : 1427.10 1436.05 1438.73 1443.18 1444.34 1446.07 eigval : 1453.50 1457.82 1470.06 1473.70 1479.58 1481.66 eigval : 1494.70 1500.35 1528.37 1529.65 1539.80 1555.19 eigval : 1581.07 1584.50 1602.69 1616.94 1647.90 2827.60 eigval : 2840.67 2845.35 2860.77 2861.97 2888.33 2888.60 eigval : 2896.15 2903.13 2906.46 2914.12 2922.45 2928.04 eigval : 2928.29 2929.51 2931.89 2933.00 2942.49 2948.41 eigval : 2952.23 2954.64 2962.87 2975.96 2981.59 3032.91 eigval : 3056.38 3083.71 3085.54 3086.85 3089.16 3091.84 eigval : 3093.68 3095.21 3102.98 3103.62 3108.62 3111.09 eigval : 3120.98 3129.85 3309.76 reduced masses (amu) 1: 16.37 2: 12.64 3: 21.48 4: 20.13 5: 19.80 6: 20.68 7: 12.47 8: 12.71 9: 12.19 10: 12.44 11: 13.81 12: 12.05 13: 12.28 14: 12.63 15: 12.82 16: 12.06 17: 17.18 18: 11.97 19: 12.09 20: 13.80 21: 15.62 22: 14.05 23: 13.64 24: 14.30 25: 13.31 26: 15.49 27: 18.89 28: 15.71 29: 22.48 30: 13.82 31: 15.19 32: 12.67 33: 13.91 34: 12.54 35: 14.11 36: 13.95 37: 15.48 38: 13.65 39: 18.10 40: 23.04 41: 16.38 42: 14.05 43: 13.21 44: 13.61 45: 12.11 46: 12.72 47: 14.15 48: 20.93 49: 22.74 50: 12.69 51: 17.21 52: 13.26 53: 15.85 54: 12.24 55: 17.26 56: 12.42 57: 14.41 58: 11.92 59: 13.53 60: 14.98 61: 12.73 62: 13.66 63: 11.32 64: 12.06 65: 15.33 66: 10.70 67: 11.96 68: 11.05 69: 10.02 70: 11.70 71: 10.44 72: 11.22 73: 11.93 74: 13.51 75: 15.20 76: 11.48 77: 10.21 78: 12.76 79: 12.06 80: 12.15 81: 11.91 82: 11.80 83: 11.98 84: 12.61 85: 13.39 86: 13.76 87: 13.27 88: 12.50 89: 9.60 90: 9.44 91: 11.87 92: 11.31 93: 11.20 94: 10.19 95: 12.07 96: 12.31 97: 12.33 98: 11.74 99: 11.38 100: 11.34 101: 11.56 102: 9.36 103: 12.09 104: 12.63 105: 12.09 106: 10.47 107: 8.21 108: 8.20 109: 4.40 110: 6.40 111: 12.12 112: 11.37 113: 11.38 114: 11.37 115: 5.56 116: 5.64 117: 10.18 118: 9.19 119: 9.85 120: 7.08 121: 3.77 122: 3.68 123: 3.84 124: 9.67 125: 7.81 126: 7.86 127: 10.16 128: 4.49 129: 3.89 130: 5.37 131: 4.58 132: 8.36 133: 3.59 134: 8.26 135: 4.79 136: 3.84 137: 3.49 138: 8.23 139: 8.93 140: 8.58 141: 9.99 142: 10.73 143: 10.92 144: 9.60 145: 8.21 146: 8.21 147: 8.07 148: 9.08 149: 11.10 150: 9.45 151: 7.52 152: 10.66 153: 9.18 154: 8.57 155: 9.85 156: 6.51 157: 6.64 158: 6.29 159: 8.54 160: 11.05 161: 9.75 162: 9.31 163: 11.38 164: 10.37 165: 8.71 166: 8.42 167: 8.96 168: 9.26 169: 5.24 170: 5.18 171: 5.48 172: 9.21 173: 9.27 174: 3.89 175: 4.20 176: 3.28 177: 3.17 178: 5.97 179: 4.34 180: 5.11 181: 6.60 182: 4.90 183: 6.57 184: 4.28 185: 8.38 186: 4.31 187: 9.54 188: 4.88 189: 6.62 190: 5.82 191: 5.46 192: 4.53 193: 4.28 194: 5.17 195: 3.86 196: 5.57 197: 3.19 198: 5.58 199: 6.14 200: 5.87 201: 7.63 202: 11.04 203: 9.45 204: 3.78 205: 3.87 206: 8.00 207: 5.25 208: 3.52 209: 3.38 210: 3.82 211: 3.75 212: 9.43 213: 9.63 214: 4.02 215: 10.03 216: 10.83 217: 4.74 218: 9.82 219: 3.47 220: 10.45 221: 10.45 222: 10.80 223: 2.06 224: 3.45 225: 7.93 226: 1.88 227: 2.05 228: 9.18 229: 2.33 230: 2.58 231: 10.28 232: 3.18 233: 4.93 234: 6.42 235: 1.91 236: 11.42 237: 1.91 238: 11.49 239: 1.87 240: 2.00 241: 11.22 242: 11.15 243: 11.55 244: 11.59 245: 11.76 246: 12.12 247: 11.46 248: 11.45 249: 11.52 250: 13.22 251: 13.26 252: 1.69 253: 1.77 254: 1.80 255: 1.85 256: 1.83 257: 1.64 258: 1.73 259: 1.70 260: 1.57 261: 1.86 262: 1.75 263: 1.70 264: 1.66 265: 1.61 266: 1.63 267: 1.76 268: 1.68 269: 1.74 270: 1.81 271: 1.78 272: 1.75 273: 1.72 274: 1.93 275: 1.57 276: 1.77 277: 1.79 278: 1.77 279: 1.77 280: 1.78 281: 1.78 282: 1.83 283: 1.83 284: 1.84 285: 1.88 286: 1.87 287: 1.88 288: 1.86 289: 1.84 290: 1.83 291: 1.88 IR intensities (km·mol⁻¹) 1: 3.71 2: 3.14 3: 8.26 4: 11.45 5: 0.40 6: 0.70 7: 0.61 8: 5.88 9: 0.97 10: 1.07 11: 22.76 12: 1.89 13: 8.22 14: 2.38 15: 10.10 16: 3.05 17: 6.87 18: 13.85 19: 2.42 20: 2.75 21: 18.48 22: 11.01 23: 10.57 24: 6.91 25: 4.29 26: 5.98 27: 4.31 28: 18.33 29: 2.21 30: 23.13 31: 1.25 32: 31.50 33: 8.17 34: 20.30 35: 9.24 36: 16.91 37: 8.36 38: 1.98 39: 1.20 40: 16.67 41: 4.35 42: 12.48 43: 15.87 44: 6.88 45: 5.88 46: 6.23 47: 19.10 48: 1.58 49: 11.57 50: 7.87 51: 35.44 52: 1.17 53: 24.31 54: 11.27 55: 36.38 56: 4.96 57: 40.29 58: 17.42 59: 7.13 60: 7.43 61: 1.60 62: 41.97 63: 34.36 64: 29.01 65: 5.68 66: 39.43 67: 47.52 68: 23.54 69: 6.87 70: 44.67 71: 8.09 72: 0.91 73: 23.07 74: 45.54 75: 44.81 76: 7.48 77: 1.04 78: 35.99 79: 14.87 80: 13.52 81: 6.89 82: 22.51 83: 11.74 84: 48.63 85: 33.63 86: 26.89 87: 14.33 88: 34.57 89: 14.98 90: 6.80 91: 65.31 92: 21.37 93: 11.26 94: 7.23 95: 48.39 96: 95.67 97: 32.19 98: 45.57 99: 12.67 100: 0.62 101:267.37 102:316.51 103: 17.58 104:168.44 105: 19.78 106:181.59 107: 14.53 108: 43.62 109: 46.82 110:230.94 111: 7.22 112: 25.79 113: 15.43 114: 8.73 115:110.36 116: 32.90 117: 7.14 118: 34.00 119: 34.86 120: 80.71 121: 2.94 122: 4.08 123: 21.94 124:109.03 125: 70.49 126: 12.64 127:109.89 128: 17.49 129: 1.22 130: 95.46 131:126.50 132: 82.58 133: 2.96 134: 95.08 135: 11.35 136: 6.13 137: 92.06 138: 19.76 139: 69.77 140: 16.53 141: 25.56 142: 44.52 143: 21.21 144:106.21 145: 16.62 146: 87.08 147: 44.77 148: 25.45 149:298.78 150:202.29 151:137.89 152:136.82 153: 35.71 154:148.03 155: 28.81 156: 17.35 157: 33.01 158: 10.69 159: 9.28 160:****** 161: 49.96 162: 23.94 163: 91.08 164:337.00 165: 90.60 166:107.15 167: 50.12 168: 99.53 169: 44.50 170: 46.22 171: 38.42 172: 89.84 173: 26.09 174:137.05 175:378.94 176: 60.27 177: 35.94 178:102.12 179: 66.87 180:160.46 181:119.06 182: 23.73 183: 60.81 184: 8.35 185: 85.08 186: 1.75 187: 37.39 188:127.57 189:287.37 190: 76.34 191: 75.23 192: 26.94 193: 69.59 194: 31.73 195: 96.97 196: 35.78 197: 10.20 198: 23.28 199: 34.03 200: 12.00 201: 68.09 202: 9.58 203: 20.67 204: 63.48 205: 51.84 206:****** 207:293.75 208: 14.68 209: 9.31 210: 14.27 211: 1.25 212: 73.14 213:157.12 214: 15.57 215:134.25 216:205.42 217: 9.57 218: 21.10 219: 6.71 220: 7.04 221: 24.73 222: 35.24 223: 28.24 224:221.81 225:229.35 226: 1.80 227: 30.55 228:175.77 229: 3.66 230:181.08 231: 11.02 232: 46.50 233:179.93 234: 41.69 235: 3.78 236:707.81 237: 12.91 238:207.81 239: 13.09 240: 24.22 241:391.20 242:208.04 243:395.03 244:431.04 245:277.44 246:384.70 247: 78.05 248: 63.01 249: 39.31 250:****** 251:619.50 252: 25.21 253: 20.55 254: 15.42 255: 21.15 256: 23.54 257: 52.36 258: 80.13 259: 79.19 260: 61.79 261: 6.83 262: 28.91 263:155.89 264: 32.95 265: 55.25 266:115.24 267: 18.79 268: 50.38 269: 7.56 270: 34.61 271: 17.54 272: 18.02 273: 34.44 274: 2.13 275: 5.26 276:126.49 277: 76.19 278: 6.39 279: 7.57 280: 22.36 281: 3.87 282: 23.16 283: 39.75 284: 72.23 285: 85.03 286: 78.17 287: 30.74 288: 19.02 289: 18.23 290: 18.17 291:105.51 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 285 : : # 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 9.25 -2.43450 ( 0.12%) -1.55629 ( 99.88%) -1.55732 2 17.45 -2.05888 ( 1.46%) -1.36844 ( 98.54%) -1.37852 3 20.44 -1.96523 ( 2.71%) -1.32159 ( 97.29%) -1.33906 4 31.09 -1.71702 ( 13.00%) -1.19734 ( 87.00%) -1.26488 5 33.24 -1.67746 ( 16.33%) -1.17752 ( 83.67%) -1.25918 6 35.61 -1.63661 ( 20.47%) -1.15705 ( 79.53%) -1.25522 7 45.83 -1.48770 ( 41.37%) -1.08236 ( 58.63%) -1.25006 8 50.94 -1.42536 ( 51.85%) -1.05104 ( 48.15%) -1.24515 9 54.86 -1.38161 ( 59.17%) -1.02905 ( 40.83%) -1.23768 10 58.36 -1.34525 ( 64.98%) -1.01076 ( 35.02%) -1.22811 11 66.98 -1.26420 ( 76.31%) -0.96992 ( 23.69%) -1.19448 12 69.84 -1.23966 ( 79.20%) -0.95754 ( 20.80%) -1.18097 13 71.68 -1.22439 ( 80.86%) -0.94983 ( 19.14%) -1.17184 14 79.08 -1.16685 ( 86.22%) -0.92075 ( 13.78%) -1.13294 15 85.69 -1.11988 ( 89.61%) -0.89695 ( 10.39%) -1.09672 16 99.92 -1.03038 ( 94.10%) -0.85145 ( 5.90%) -1.01983 17 103.99 -1.00717 ( 94.93%) -0.83961 ( 5.07%) -0.99867 18 108.95 -0.98018 ( 95.75%) -0.82582 ( 4.25%) -0.97363 19 110.74 -0.97075 ( 96.01%) -0.82099 ( 3.99%) -0.96477 20 115.31 -0.94739 ( 96.59%) -0.80902 ( 3.41%) -0.94267 21 118.18 -0.93317 ( 96.90%) -0.80172 ( 3.10%) -0.92909 22 124.95 -0.90111 ( 97.50%) -0.78522 ( 2.50%) -0.89821 23 142.04 -0.82773 ( 98.49%) -0.74725 ( 1.51%) -0.82651 24 154.05 -0.78163 ( 98.90%) -0.72320 ( 1.10%) -0.78099 25 159.65 -0.76145 ( 99.05%) -0.71262 ( 0.95%) -0.76098 26 165.38 -0.74160 ( 99.17%) -0.70218 ( 0.83%) -0.74128 27 167.08 -0.73586 ( 99.20%) -0.69915 ( 0.80%) -0.73557 28 171.80 -0.72022 ( 99.29%) -0.69089 ( 0.71%) -0.72002 29 180.39 -0.69300 ( 99.41%) -0.67643 ( 0.59%) -0.69290 30 187.00 -0.67302 ( 99.49%) -0.66577 ( 0.51%) -0.67298 31 196.57 -0.64547 ( 99.58%) -0.65099 ( 0.42%) -0.64549 32 206.49 -0.61850 ( 99.66%) -0.63640 ( 0.34%) -0.61856 33 208.78 -0.61249 ( 99.67%) -0.63314 ( 0.33%) -0.61256 34 213.15 -0.60122 ( 99.70%) -0.62700 ( 0.30%) -0.60130 35 221.49 -0.58045 ( 99.74%) -0.61563 ( 0.26%) -0.58054 36 238.20 -0.54152 ( 99.81%) -0.59408 ( 0.19%) -0.54162 37 240.86 -0.53563 ( 99.81%) -0.59080 ( 0.19%) -0.53573 38 251.44 -0.51296 ( 99.84%) -0.57807 ( 0.16%) -0.51306 39 253.99 -0.50766 ( 99.85%) -0.57507 ( 0.15%) -0.50776 40 263.14 -0.48921 ( 99.87%) -0.56459 ( 0.13%) -0.48931 41 270.61 -0.47475 ( 99.88%) -0.55630 ( 0.12%) -0.47484 42 279.41 -0.45834 ( 99.90%) -0.54682 ( 0.10%) -0.45843 43 285.05 -0.44818 ( 99.91%) -0.54090 ( 0.09%) -0.44826 44 291.60 -0.43668 ( 99.91%) -0.53416 ( 0.09%) -0.43677 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.165E+22 29048.024 182.805 179.764 ROT 0.705E+08 888.752 2.981 38.893 INT 0.116E+30 29936.776 185.786 218.656 TR 0.242E+29 1481.254 4.968 46.093 TOT 31418.0302 190.7544 264.7489 1107.7096 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.500678E-01 0.790099E+00 0.125791E+00 0.664309E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -162.168761220067 Eh :: ::.................................................:: :: total energy -162.833069893060 Eh :: :: zero point energy 0.740031620317 Eh :: :: G(RRHO) w/o ZPVE -0.075722947324 Eh :: :: G(RRHO) contrib. 0.664308672993 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -162.833069893060 Eh | | TOTAL ENTHALPY -162.042970454733 Eh | | TOTAL FREE ENERGY -162.168761220067 Eh | | GRADIENT NORM 0.000948719201 Eh/α | | HOMO-LUMO GAP 0.030989188035 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:35.327 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 49.186 sec * cpu-time: 0 d, 0 h, 6 min, 28.266 sec * ratio c/w: 7.894 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.113 sec * cpu-time: 0 d, 0 h, 0 min, 0.884 sec * ratio c/w: 7.820 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 18.199 sec * cpu-time: 0 d, 0 h, 2 min, 25.485 sec * ratio c/w: 7.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 30.677 sec * cpu-time: 0 d, 0 h, 4 min, 0.577 sec * ratio c/w: 7.842 speedup