----------------------------------------------------------- | ===================== | | 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 09:43:59.719 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 1111111111111111111111111111111111111111111111111111122 # atoms in fragment 1/2: 124 3 fragment masses (1/2) : 829.99 16.02 CMA distance (Bohr) : 0.837 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 295 : : # atomic orbitals 294 : : # shells 182 : : # electrons 311 : : 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 -172.8202813 -0.172820E+03 0.231E-05 0.77 0.0 T 2 -172.8202813 0.696332E-11 0.393E-05 0.77 225.6 T 3 -172.8202813 -0.110276E-10 0.105E-05 0.77 842.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7560998 -20.5745 ... ... ... ... 150 2.0000 -0.4000913 -10.8870 151 2.0000 -0.3787639 -10.3067 152 2.0000 -0.3699737 -10.0675 153 2.0000 -0.3581133 -9.7448 154 2.0000 -0.3537134 -9.6250 155 2.0000 -0.3471332 -9.4460 156 1.0000 -0.2746958 -7.4749 (HOMO) 157 0.0000 -0.2463438 -6.7034 (LUMO) 158 -0.2285398 -6.2189 159 -0.2141487 -5.8273 160 -0.2132887 -5.8039 161 -0.1989900 -5.4148 ... ... ... 294 2.0720389 56.3830 ------------------------------------------------------------- HL-Gap 0.0283521 Eh 0.7715 eV Fermi-level -0.2857172 Eh -7.7748 eV SCC (total) 0 d, 0 h, 0 min, 0.125 sec SCC setup ... 0 min, 0.003 sec ( 2.676%) Dispersion ... 0 min, 0.003 sec ( 2.014%) classical contributions ... 0 min, 0.000 sec ( 0.274%) integral evaluation ... 0 min, 0.013 sec ( 10.448%) iterations ... 0 min, 0.034 sec ( 27.376%) molecular gradient ... 0 min, 0.070 sec ( 56.129%) printout ... 0 min, 0.001 sec ( 1.063%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -170.938856795462 Eh :: :: total w/o Gsasa/hb -170.893799563587 Eh :: :: gradient norm 0.093186691572 Eh/a0 :: :: HOMO-LUMO gap 0.771498788930 eV :: ::.................................................:: :: SCC energy -172.820281349191 Eh :: :: -> isotropic ES 0.326607087000 Eh :: :: -> anisotropic ES 0.017893022624 Eh :: :: -> anisotropic XC 0.068702944391 Eh :: :: -> dispersion -0.162065971177 Eh :: :: -> Gsolv -0.101946990117 Eh :: :: -> Gelec -0.056889758242 Eh :: :: -> Gsasa -0.049581111747 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.872456733513 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 381 : : ANC micro-cycles 20 : : degrees of freedom 375 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0036148734141994E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010056 0.010085 0.010108 0.010142 0.010247 0.010287 0.010354 0.010447 0.010499 0.010617 0.010735 Highest eigenvalues 2.054874 2.058233 2.068562 2.414626 2.415582 2.424552 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -172.8202813 -0.172820E+03 0.120E-05 0.77 0.0 T 2 -172.8202813 0.267164E-11 0.247E-05 0.77 359.6 T 3 -172.8202813 -0.628120E-11 0.430E-06 0.77 2062.1 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.069 sec * total energy : -170.9388568 Eh change -0.3126388E-12 Eh gradient norm : 0.0931867 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4600630 α lambda -0.2229792E-01 maximum displ.: 0.1441580 α in ANC's #70, #146, #51, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -172.9118118 -0.172912E+03 0.332E-01 0.85 0.0 T 2 -172.9099999 0.181188E-02 0.725E-01 0.88 1.0 T 3 -172.9125571 -0.255725E-02 0.859E-02 0.87 1.0 T 4 -172.9124224 0.134736E-03 0.106E-01 0.86 1.0 T 5 -172.9125805 -0.158104E-03 0.421E-02 0.86 1.0 T 6 -172.9125936 -0.130443E-04 0.170E-02 0.86 1.0 T 7 -172.9125962 -0.264601E-05 0.654E-03 0.86 1.4 T 8 -172.9125964 -0.221432E-06 0.585E-03 0.86 1.5 T 9 -172.9125967 -0.284180E-06 0.289E-03 0.86 3.1 T 10 -172.9125968 -0.106861E-06 0.825E-04 0.86 10.8 T 11 -172.9125968 -0.182251E-08 0.687E-04 0.86 12.9 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.069 sec * total energy : -170.9548215 Eh change -0.1596467E-01 Eh gradient norm : 0.0399119 Eh/α predicted -0.1351121E-01 ( -15.37%) displ. norm : 0.5457047 α lambda -0.1074869E-01 maximum displ.: 0.1330639 α in ANC's #51, #70, #38, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -172.9664115 -0.172966E+03 0.226E-01 0.87 0.0 T 2 -172.9657584 0.653046E-03 0.470E-01 0.88 1.0 T 3 -172.9667958 -0.103737E-02 0.706E-02 0.87 1.0 T 4 -172.9667221 0.736885E-04 0.865E-02 0.87 1.0 T 5 -172.9668091 -0.869873E-04 0.259E-02 0.87 1.0 T 6 -172.9668131 -0.403352E-05 0.182E-02 0.87 1.0 T 7 -172.9668177 -0.459791E-05 0.449E-03 0.87 2.0 T 8 -172.9668180 -0.243036E-06 0.296E-03 0.87 3.0 T 9 -172.9668180 -0.238413E-07 0.263E-03 0.87 3.4 T 10 -172.9668180 -0.491777E-07 0.101E-03 0.87 8.8 T 11 -172.9668181 -0.114313E-07 0.423E-04 0.87 21.0 T 12 -172.9668181 -0.225418E-08 0.239E-04 0.87 37.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.070 sec * total energy : -170.9624142 Eh change -0.7592736E-02 Eh gradient norm : 0.0226086 Eh/α predicted -0.6974794E-02 ( -8.14%) displ. norm : 0.5486986 α lambda -0.5417120E-02 maximum displ.: 0.1299131 α in ANC's #28, #29, #14, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -172.9749872 -0.172975E+03 0.196E-01 0.88 0.0 T 2 -172.9744842 0.502999E-03 0.434E-01 0.89 1.0 T 3 -172.9753348 -0.850565E-03 0.605E-02 0.88 1.0 T 4 -172.9753065 0.282826E-04 0.671E-02 0.88 1.0 T 5 -172.9753516 -0.451385E-04 0.231E-02 0.88 1.0 T 6 -172.9753503 0.131227E-05 0.231E-02 0.89 1.0 T 7 -172.9753591 -0.876600E-05 0.563E-03 0.88 1.6 T 8 -172.9753595 -0.446552E-06 0.364E-03 0.88 2.4 T 9 -172.9753595 0.377028E-07 0.328E-03 0.88 2.7 T 10 -172.9753596 -0.131803E-06 0.134E-03 0.88 6.6 T 11 -172.9753597 -0.272302E-07 0.612E-04 0.88 14.5 T 12 -172.9753597 -0.355649E-08 0.420E-04 0.88 21.1 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.069 sec * total energy : -170.9665519 Eh change -0.4137708E-02 Eh gradient norm : 0.0216691 Eh/α predicted -0.3524109E-02 ( -14.83%) displ. norm : 0.5917318 α lambda -0.4034590E-02 maximum displ.: 0.1673335 α in ANC's #14, #24, #28, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -172.9694272 -0.172969E+03 0.105E-01 0.85 0.0 T 2 -172.9694378 -0.105542E-04 0.139E-01 0.85 1.0 T 3 -172.9696444 -0.206629E-03 0.662E-02 0.85 1.0 T 4 -172.9695974 0.470564E-04 0.472E-02 0.85 1.0 T 5 -172.9696384 -0.410316E-04 0.267E-02 0.85 1.0 T 6 -172.9696600 -0.215965E-04 0.188E-02 0.85 1.0 T 7 -172.9696645 -0.453516E-05 0.669E-03 0.85 1.3 T 8 -172.9696657 -0.121482E-05 0.330E-03 0.85 2.7 T 9 -172.9696658 -0.774342E-07 0.319E-03 0.85 2.8 T 10 -172.9696659 -0.760953E-07 0.113E-03 0.85 7.8 T 11 -172.9696659 -0.192834E-07 0.763E-04 0.85 11.6 T 12 -172.9696659 -0.373336E-08 0.276E-04 0.85 32.1 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.070 sec * total energy : -170.9694680 Eh change -0.2916129E-02 Eh gradient norm : 0.0164202 Eh/α predicted -0.2723655E-02 ( -6.60%) displ. norm : 0.5363956 α lambda -0.2524703E-02 maximum displ.: 0.1706832 α in ANC's #14, #24, #17, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -172.9598769 -0.172960E+03 0.974E-02 0.86 0.0 T 2 -172.9597753 0.101574E-03 0.189E-01 0.86 1.0 T 3 -172.9600237 -0.248368E-03 0.408E-02 0.86 1.0 T 4 -172.9600007 0.229423E-04 0.455E-02 0.86 1.0 T 5 -172.9600334 -0.326822E-04 0.134E-02 0.86 1.0 T 6 -172.9600327 0.655329E-06 0.125E-02 0.86 1.0 T 7 -172.9600373 -0.451011E-05 0.497E-03 0.86 1.8 T 8 -172.9600374 -0.115657E-06 0.289E-03 0.86 3.1 T 9 -172.9600374 -0.434798E-08 0.224E-03 0.86 4.0 T 10 -172.9600374 -0.695688E-07 0.987E-04 0.86 9.0 T 11 -172.9600375 -0.109557E-07 0.541E-04 0.86 16.4 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -170.9712607 Eh change -0.1792646E-02 Eh gradient norm : 0.0137483 Eh/α predicted -0.1625591E-02 ( -9.32%) displ. norm : 0.4983028 α lambda -0.1748155E-02 maximum displ.: 0.1728612 α in ANC's #14, #17, #10, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -172.9555253 -0.172956E+03 0.805E-02 0.84 0.0 T 2 -172.9553661 0.159189E-03 0.169E-01 0.84 1.0 T 3 -172.9556006 -0.234497E-03 0.307E-02 0.84 1.0 T 4 -172.9555498 0.508682E-04 0.392E-02 0.84 1.0 T 5 -172.9556046 -0.548226E-04 0.106E-02 0.84 1.0 T 6 -172.9556094 -0.480886E-05 0.669E-03 0.84 1.3 T 7 -172.9556097 -0.346804E-06 0.275E-03 0.84 3.2 T 8 -172.9556097 -0.127728E-07 0.185E-03 0.84 4.8 T 9 -172.9556098 -0.706457E-07 0.122E-03 0.84 7.3 T 10 -172.9556098 -0.842778E-08 0.955E-04 0.84 9.3 T 11 -172.9556098 -0.941625E-08 0.387E-04 0.84 23.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -170.9724440 Eh change -0.1183321E-02 Eh gradient norm : 0.0117686 Eh/α predicted -0.1091120E-02 ( -7.79%) displ. norm : 0.4785812 α lambda -0.1185412E-02 maximum displ.: 0.1667673 α in ANC's #14, #12, #10, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -172.9549774 -0.172955E+03 0.546E-02 0.84 0.0 T 2 -172.9549371 0.403244E-04 0.798E-02 0.84 1.0 T 3 -172.9550283 -0.911925E-04 0.230E-02 0.84 1.0 T 4 -172.9550107 0.175766E-04 0.227E-02 0.84 1.0 T 5 -172.9550297 -0.190133E-04 0.748E-03 0.84 1.2 T 6 -172.9550299 -0.164853E-06 0.668E-03 0.84 1.3 T 7 -172.9550304 -0.507906E-06 0.265E-03 0.84 3.4 T 8 -172.9550305 -0.628355E-07 0.143E-03 0.84 6.2 T 9 -172.9550305 -0.188077E-07 0.702E-04 0.84 12.6 T 10 -172.9550305 -0.508720E-08 0.422E-04 0.84 21.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.070 sec * total energy : -170.9733418 Eh change -0.8978127E-03 Eh gradient norm : 0.0104678 Eh/α predicted -0.7284605E-03 ( -18.86%) displ. norm : 0.5091013 α lambda -0.1160637E-02 maximum displ.: 0.1789235 α in ANC's #14, #12, #10, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -172.9599228 -0.172960E+03 0.650E-02 0.85 0.0 T 2 -172.9598908 0.320973E-04 0.106E-01 0.84 1.0 T 3 -172.9599586 -0.677994E-04 0.340E-02 0.85 1.0 T 4 -172.9599557 0.288365E-05 0.257E-02 0.85 1.0 T 5 -172.9599618 -0.613548E-05 0.101E-02 0.85 1.0 T 6 -172.9599632 -0.142920E-05 0.365E-03 0.85 2.4 T 7 -172.9599633 -0.508632E-07 0.173E-03 0.85 5.1 T 8 -172.9599635 -0.209371E-06 0.107E-03 0.85 8.3 T 9 -172.9599635 -0.734579E-08 0.938E-04 0.85 9.5 T 10 -172.9599635 -0.103041E-07 0.186E-04 0.85 47.7 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.070 sec * total energy : -170.9742335 Eh change -0.8916413E-03 Eh gradient norm : 0.0099146 Eh/α predicted -0.7307296E-03 ( -18.05%) displ. norm : 0.5389113 α lambda -0.9684775E-03 maximum displ.: 0.1857720 α in ANC's #14, #12, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -172.9638732 -0.172964E+03 0.709E-02 0.85 0.0 T 2 -172.9638426 0.306476E-04 0.122E-01 0.85 1.0 T 3 -172.9639080 -0.654657E-04 0.303E-02 0.85 1.0 T 4 -172.9639010 0.700377E-05 0.319E-02 0.85 1.0 T 5 -172.9639099 -0.891246E-05 0.134E-02 0.85 1.0 T 6 -172.9639111 -0.115201E-05 0.380E-03 0.85 2.3 T 7 -172.9639117 -0.626847E-06 0.158E-03 0.85 5.6 T 8 -172.9639118 -0.977204E-07 0.153E-03 0.85 5.8 T 9 -172.9639118 -0.323452E-07 0.529E-04 0.85 16.8 T 10 -172.9639119 -0.269353E-08 0.367E-04 0.85 24.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.070 sec * total energy : -170.9749518 Eh change -0.7183181E-03 Eh gradient norm : 0.0074886 Eh/α predicted -0.6248768E-03 ( -13.01%) displ. norm : 0.5071617 α lambda -0.6728393E-03 maximum displ.: 0.1700595 α in ANC's #14, #13, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -172.9668997 -0.172967E+03 0.603E-02 0.87 0.0 T 2 -172.9668810 0.186647E-04 0.961E-02 0.88 1.0 T 3 -172.9669268 -0.457307E-04 0.296E-02 0.87 1.0 T 4 -172.9669233 0.342862E-05 0.269E-02 0.87 1.0 T 5 -172.9669288 -0.543465E-05 0.112E-02 0.87 1.0 T 6 -172.9669300 -0.125064E-05 0.522E-03 0.87 1.7 T 7 -172.9669305 -0.452299E-06 0.160E-03 0.87 5.5 T 8 -172.9669305 -0.248014E-07 0.111E-03 0.87 8.0 T 9 -172.9669305 -0.188911E-08 0.916E-04 0.87 9.7 T 10 -172.9669305 -0.995718E-08 0.274E-04 0.87 32.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.070 sec * total energy : -170.9754419 Eh change -0.4901355E-03 Eh gradient norm : 0.0078332 Eh/α predicted -0.4229517E-03 ( -13.71%) displ. norm : 0.4649571 α lambda -0.4914384E-03 maximum displ.: 0.1509317 α in ANC's #13, #8, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -172.9681668 -0.172968E+03 0.520E-02 0.89 0.0 T 2 -172.9681539 0.128420E-04 0.825E-02 0.89 1.0 T 3 -172.9681868 -0.328551E-04 0.233E-02 0.89 1.0 T 4 -172.9681832 0.362200E-05 0.252E-02 0.89 1.0 T 5 -172.9681877 -0.450917E-05 0.879E-03 0.89 1.0 T 6 -172.9681886 -0.892500E-06 0.496E-03 0.89 1.8 T 7 -172.9681888 -0.248271E-06 0.126E-03 0.89 7.1 T 8 -172.9681888 0.831292E-08 0.125E-03 0.89 7.1 T 9 -172.9681888 -0.182808E-07 0.500E-04 0.89 17.7 T 10 -172.9681888 -0.234326E-08 0.260E-04 0.89 34.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.070 sec * total energy : -170.9758156 Eh change -0.3737274E-03 Eh gradient norm : 0.0054857 Eh/α predicted -0.2988433E-03 ( -20.04%) displ. norm : 0.4490568 α lambda -0.4276051E-03 maximum displ.: 0.1748025 α in ANC's #11, #8, #13, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -172.9697888 -0.172970E+03 0.445E-02 0.91 0.0 T 2 -172.9697846 0.413454E-05 0.551E-02 0.91 1.0 T 3 -172.9698009 -0.162787E-04 0.224E-02 0.91 1.0 T 4 -172.9697994 0.149799E-05 0.221E-02 0.91 1.0 T 5 -172.9698023 -0.292924E-05 0.483E-03 0.91 1.8 T 6 -172.9698027 -0.333697E-06 0.509E-03 0.91 1.7 T 7 -172.9698028 -0.169817E-06 0.121E-03 0.91 7.3 T 8 -172.9698028 0.673626E-08 0.108E-03 0.91 8.2 T 9 -172.9698028 -0.143450E-07 0.644E-04 0.91 13.8 T 10 -172.9698028 -0.333173E-08 0.242E-04 0.91 36.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.070 sec * total energy : -170.9761447 Eh change -0.3290179E-03 Eh gradient norm : 0.0053974 Eh/α predicted -0.2569238E-03 ( -21.91%) displ. norm : 0.4300156 α lambda -0.3529629E-03 maximum displ.: 0.1880673 α in ANC's #11, #8, #13, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -172.9702078 -0.172970E+03 0.396E-02 0.92 0.0 T 2 -172.9702070 0.850343E-06 0.397E-02 0.93 1.0 T 3 -172.9702129 -0.594834E-05 0.232E-02 0.92 1.0 T 4 -172.9702134 -0.481409E-06 0.167E-02 0.92 1.0 T 5 -172.9702150 -0.163787E-05 0.359E-03 0.92 2.5 T 6 -172.9702152 -0.204346E-06 0.288E-03 0.92 3.1 T 7 -172.9702153 -0.327457E-07 0.149E-03 0.92 6.0 T 8 -172.9702153 -0.110527E-07 0.710E-04 0.92 12.5 T 9 -172.9702153 -0.446533E-08 0.525E-04 0.92 16.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9764128 Eh change -0.2681183E-03 Eh gradient norm : 0.0061785 Eh/α predicted -0.2091156E-03 ( -22.01%) displ. norm : 0.4156243 α lambda -0.2866225E-03 maximum displ.: 0.1923753 α in ANC's #11, #8, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -172.9695491 -0.172970E+03 0.349E-02 0.93 0.0 T 2 -172.9695518 -0.272907E-05 0.317E-02 0.93 1.0 T 3 -172.9695531 -0.125167E-05 0.268E-02 0.93 1.0 T 4 -172.9695548 -0.170078E-05 0.142E-02 0.93 1.0 T 5 -172.9695557 -0.889467E-06 0.476E-03 0.93 1.9 T 6 -172.9695559 -0.178959E-06 0.202E-03 0.93 4.4 T 7 -172.9695559 -0.198094E-07 0.966E-04 0.93 9.2 T 8 -172.9695559 -0.473690E-08 0.339E-04 0.93 26.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9766246 Eh change -0.2117815E-03 Eh gradient norm : 0.0061764 Eh/α predicted -0.1680695E-03 ( -20.64%) displ. norm : 0.3947249 α lambda -0.2492695E-03 maximum displ.: 0.1911034 α in ANC's #11, #8, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -172.9707235 -0.172971E+03 0.329E-02 0.93 0.0 T 2 -172.9707247 -0.123639E-05 0.397E-02 0.93 1.0 T 3 -172.9707311 -0.638174E-05 0.214E-02 0.93 1.0 T 4 -172.9707299 0.118261E-05 0.991E-03 0.93 1.0 T 5 -172.9707318 -0.193348E-05 0.823E-03 0.93 1.1 T 6 -172.9707323 -0.489035E-06 0.205E-03 0.93 4.3 T 7 -172.9707324 -0.590603E-07 0.116E-03 0.93 7.7 T 8 -172.9707324 -0.114966E-07 0.597E-04 0.93 14.9 T 9 -172.9707324 -0.118089E-08 0.349E-04 0.93 25.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9768007 Eh change -0.1761363E-03 Eh gradient norm : 0.0054617 Eh/α predicted -0.1440562E-03 ( -18.21%) displ. norm : 0.3625574 α lambda -0.2099282E-03 maximum displ.: 0.1747557 α in ANC's #11, #8, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -172.9693493 -0.172969E+03 0.306E-02 0.92 0.0 T 2 -172.9693471 0.223948E-05 0.352E-02 0.92 1.0 T 3 -172.9693554 -0.835760E-05 0.196E-02 0.92 1.0 T 4 -172.9693541 0.134365E-05 0.152E-02 0.92 1.0 T 5 -172.9693565 -0.237350E-05 0.534E-03 0.92 1.7 T 6 -172.9693567 -0.192539E-06 0.310E-03 0.92 2.9 T 7 -172.9693567 -0.484687E-07 0.953E-04 0.92 9.3 T 8 -172.9693567 -0.332790E-08 0.561E-04 0.92 15.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.070 sec * total energy : -170.9769517 Eh change -0.1510235E-03 Eh gradient norm : 0.0038214 Eh/α predicted -0.1187657E-03 ( -21.36%) displ. norm : 0.3120583 α lambda -0.1742262E-03 maximum displ.: 0.1510405 α in ANC's #11, #8, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -172.9716704 -0.172972E+03 0.278E-02 0.91 0.0 T 2 -172.9716665 0.386925E-05 0.360E-02 0.91 1.0 T 3 -172.9716774 -0.108337E-04 0.155E-02 0.91 1.0 T 4 -172.9716771 0.323748E-06 0.134E-02 0.91 1.0 T 5 -172.9716778 -0.777499E-06 0.624E-03 0.91 1.4 T 6 -172.9716781 -0.294914E-06 0.270E-03 0.91 3.3 T 7 -172.9716782 -0.348681E-07 0.926E-04 0.91 9.6 T 8 -172.9716782 -0.421966E-08 0.455E-04 0.91 19.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9770799 Eh change -0.1282026E-03 Eh gradient norm : 0.0046222 Eh/α predicted -0.9559800E-04 ( -25.43%) displ. norm : 0.3460822 α lambda -0.1647202E-03 maximum displ.: 0.1585797 α in ANC's #11, #8, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -172.9701032 -0.172970E+03 0.284E-02 0.91 0.0 T 2 -172.9700974 0.575898E-05 0.299E-02 0.90 1.0 T 3 -172.9701090 -0.115675E-04 0.176E-02 0.91 1.0 T 4 -172.9701091 -0.100604E-06 0.142E-02 0.90 1.0 T 5 -172.9701106 -0.155259E-05 0.383E-03 0.90 2.3 T 6 -172.9701108 -0.157791E-06 0.134E-03 0.90 6.6 T 7 -172.9701108 -0.786318E-08 0.108E-03 0.90 8.2 T 8 -172.9701108 -0.188331E-07 0.656E-04 0.90 13.5 T 9 -172.9701108 -0.151331E-08 0.340E-04 0.90 26.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.070 sec * total energy : -170.9772013 Eh change -0.1214144E-03 Eh gradient norm : 0.0047893 Eh/α predicted -0.9222684E-04 ( -24.04%) displ. norm : 0.3595634 α lambda -0.1676879E-03 maximum displ.: 0.1560810 α in ANC's #11, #8, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -172.9722568 -0.172972E+03 0.277E-02 0.90 0.0 T 2 -172.9722569 -0.868715E-07 0.246E-02 0.90 1.0 T 3 -172.9722594 -0.250523E-05 0.169E-02 0.90 1.0 T 4 -172.9722598 -0.339154E-06 0.132E-02 0.90 1.0 T 5 -172.9722607 -0.968632E-06 0.406E-03 0.90 2.2 T 6 -172.9722608 -0.896019E-07 0.160E-03 0.90 5.6 T 7 -172.9722608 -0.106955E-07 0.930E-04 0.90 9.5 T 8 -172.9722609 -0.431515E-08 0.509E-04 0.90 17.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9773228 Eh change -0.1214776E-03 Eh gradient norm : 0.0049717 Eh/α predicted -0.9468700E-04 ( -22.05%) displ. norm : 0.3627923 α lambda -0.1483472E-03 maximum displ.: 0.1540868 α in ANC's #11, #8, #4, ... * RMSD in coord.: 0.5894505 α energy gain -0.3846602E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9869836308037873E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010021 0.010036 0.010098 0.010131 0.010208 0.010255 0.010325 0.010391 0.010456 0.010604 0.010719 Highest eigenvalues 2.140633 2.146892 2.176043 2.491788 2.495577 2.514099 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -172.9707613 -0.172971E+03 0.281E-02 0.91 0.0 T 2 -172.9707600 0.130952E-05 0.330E-02 0.91 1.0 T 3 -172.9707639 -0.390114E-05 0.178E-02 0.91 1.0 T 4 -172.9707623 0.157063E-05 0.123E-02 0.91 1.0 T 5 -172.9707646 -0.228138E-05 0.276E-03 0.91 3.2 T 6 -172.9707646 0.321321E-07 0.170E-03 0.91 5.2 T 7 -172.9707647 -0.120466E-06 0.574E-04 0.91 15.5 T 8 -172.9707647 -0.316368E-08 0.635E-04 0.91 14.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9774296 Eh change -0.1068100E-03 Eh gradient norm : 0.0040104 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0488656 α lambda -0.5267113E-04 maximum displ.: 0.0170067 α in ANC's #16, #1, #6, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -172.9718486 -0.172972E+03 0.912E-03 0.91 0.0 T 2 -172.9718474 0.113219E-05 0.125E-02 0.91 1.0 T 3 -172.9718497 -0.231106E-05 0.496E-03 0.91 1.8 T 4 -172.9718498 -0.440207E-07 0.360E-03 0.91 2.5 T 5 -172.9718498 -0.151406E-07 0.291E-03 0.91 3.1 T 6 -172.9718499 -0.578499E-07 0.821E-04 0.91 10.8 T 7 -172.9718499 -0.482962E-08 0.439E-04 0.91 20.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9774742 Eh change -0.4462159E-04 Eh gradient norm : 0.0022113 Eh/α predicted -0.2713635E-04 ( -39.19%) displ. norm : 0.1434812 α lambda -0.9784150E-04 maximum displ.: 0.0494668 α in ANC's #1, #6, #16, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -172.9730851 -0.172973E+03 0.209E-02 0.92 0.0 T 2 -172.9730791 0.602068E-05 0.334E-02 0.92 1.0 T 3 -172.9730911 -0.120407E-04 0.101E-02 0.92 1.0 T 4 -172.9730911 -0.185519E-07 0.807E-03 0.92 1.1 T 5 -172.9730913 -0.110001E-06 0.526E-03 0.92 1.7 T 6 -172.9730915 -0.262611E-06 0.173E-03 0.92 5.1 T 7 -172.9730915 -0.149349E-07 0.921E-04 0.92 9.6 T 8 -172.9730915 -0.193685E-08 0.455E-04 0.92 19.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9775362 Eh change -0.6193308E-04 Eh gradient norm : 0.0020605 Eh/α predicted -0.4992822E-04 ( -19.38%) displ. norm : 0.1034101 α lambda -0.3584164E-04 maximum displ.: 0.0400394 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -172.9730576 -0.172973E+03 0.124E-02 0.92 0.0 T 2 -172.9730555 0.212314E-05 0.202E-02 0.93 1.0 T 3 -172.9730593 -0.378810E-05 0.555E-03 0.92 1.6 T 4 -172.9730592 0.971894E-07 0.515E-03 0.92 1.7 T 5 -172.9730593 -0.141909E-06 0.238E-03 0.92 3.7 T 6 -172.9730594 -0.687072E-07 0.646E-04 0.92 13.7 T 7 -172.9730594 -0.151971E-09 0.726E-04 0.92 12.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9775655 Eh change -0.2931336E-04 Eh gradient norm : 0.0025349 Eh/α predicted -0.1811266E-04 ( -38.21%) displ. norm : 0.2071863 α lambda -0.6720506E-04 maximum displ.: 0.0833650 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -172.9725473 -0.172973E+03 0.229E-02 0.93 0.0 T 2 -172.9725412 0.609523E-05 0.420E-02 0.93 1.0 T 3 -172.9725519 -0.106515E-04 0.920E-03 0.93 1.0 T 4 -172.9725512 0.702159E-06 0.106E-02 0.93 1.0 T 5 -172.9725520 -0.813722E-06 0.492E-03 0.93 1.8 T 6 -172.9725522 -0.175197E-06 0.215E-03 0.93 4.1 T 7 -172.9725522 -0.261711E-07 0.715E-04 0.93 12.4 T 8 -172.9725522 0.843897E-09 0.466E-04 0.93 19.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9776195 Eh change -0.5397340E-04 Eh gradient norm : 0.0025077 Eh/α predicted -0.3553490E-04 ( -34.16%) displ. norm : 0.2826905 α lambda -0.8137300E-04 maximum displ.: 0.1195171 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -172.9718424 -0.172972E+03 0.283E-02 0.94 0.0 T 2 -172.9718363 0.612104E-05 0.475E-02 0.94 1.0 T 3 -172.9718481 -0.118211E-04 0.119E-02 0.94 1.0 T 4 -172.9718471 0.984627E-06 0.134E-02 0.94 1.0 T 5 -172.9718483 -0.121935E-05 0.449E-03 0.94 2.0 T 6 -172.9718485 -0.168382E-06 0.247E-03 0.94 3.6 T 7 -172.9718485 -0.236113E-07 0.834E-04 0.94 10.6 T 8 -172.9718485 -0.196763E-08 0.584E-04 0.94 15.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9776842 Eh change -0.6472119E-04 Eh gradient norm : 0.0023832 Eh/α predicted -0.4394613E-04 ( -32.10%) displ. norm : 0.3456266 α lambda -0.9270603E-04 maximum displ.: 0.1524255 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -172.9713396 -0.172971E+03 0.337E-02 0.94 0.0 T 2 -172.9713322 0.739482E-05 0.554E-02 0.94 1.0 T 3 -172.9713475 -0.152844E-04 0.146E-02 0.94 1.0 T 4 -172.9713451 0.239623E-05 0.178E-02 0.94 1.0 T 5 -172.9713480 -0.285828E-05 0.347E-03 0.94 2.6 T 6 -172.9713481 -0.167153E-06 0.215E-03 0.94 4.1 T 7 -172.9713482 -0.688182E-07 0.114E-03 0.94 7.8 T 8 -172.9713482 -0.387777E-08 0.828E-04 0.94 10.7 T 9 -172.9713482 -0.765820E-08 0.264E-04 0.94 33.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9777611 Eh change -0.7688033E-04 Eh gradient norm : 0.0028218 Eh/α predicted -0.5189077E-04 ( -32.50%) displ. norm : 0.4244415 α lambda -0.1200128E-03 maximum displ.: 0.1955233 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -172.9711405 -0.172971E+03 0.396E-02 0.94 0.0 T 2 -172.9711339 0.664022E-05 0.553E-02 0.94 1.0 T 3 -172.9711516 -0.177053E-04 0.196E-02 0.94 1.0 T 4 -172.9711470 0.451970E-05 0.197E-02 0.94 1.0 T 5 -172.9711527 -0.563266E-05 0.430E-03 0.94 2.1 T 6 -172.9711528 -0.800508E-07 0.263E-03 0.94 3.4 T 7 -172.9711529 -0.177006E-06 0.118E-03 0.94 7.5 T 8 -172.9711530 -0.259591E-07 0.111E-03 0.94 8.0 T 9 -172.9711530 -0.169349E-07 0.342E-04 0.94 25.9 T 10 -172.9711530 -0.139232E-08 0.150E-04 0.94 59.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.070 sec * total energy : -170.9778623 Eh change -0.1012815E-03 Eh gradient norm : 0.0036080 Eh/α predicted -0.7081673E-04 ( -30.08%) displ. norm : 0.4738484 α lambda -0.1483491E-03 maximum displ.: 0.2278180 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -172.9713846 -0.172971E+03 0.448E-02 0.94 0.0 T 2 -172.9713756 0.902025E-05 0.561E-02 0.94 1.0 T 3 -172.9713997 -0.240769E-04 0.250E-02 0.94 1.0 T 4 -172.9713923 0.743261E-05 0.224E-02 0.94 1.0 T 5 -172.9714020 -0.970018E-05 0.621E-03 0.94 1.4 T 6 -172.9714021 -0.169836E-06 0.309E-03 0.94 2.9 T 7 -172.9714023 -0.128581E-06 0.119E-03 0.94 7.4 T 8 -172.9714023 -0.371134E-07 0.821E-04 0.94 10.8 T 9 -172.9714023 -0.280262E-07 0.417E-04 0.94 21.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.070 sec * total energy : -170.9779839 Eh change -0.1215673E-03 Eh gradient norm : 0.0041519 Eh/α predicted -0.9082989E-04 ( -25.28%) displ. norm : 0.4177903 α lambda -0.1489200E-03 maximum displ.: 0.2107411 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -172.9724042 -0.172972E+03 0.405E-02 0.94 0.0 T 2 -172.9723983 0.591063E-05 0.405E-02 0.94 1.0 T 3 -172.9724151 -0.168706E-04 0.269E-02 0.94 1.0 T 4 -172.9724122 0.292430E-05 0.182E-02 0.94 1.0 T 5 -172.9724194 -0.723120E-05 0.694E-03 0.94 1.3 T 6 -172.9724197 -0.275033E-06 0.271E-03 0.94 3.3 T 7 -172.9724197 -0.245422E-07 0.152E-03 0.94 5.8 T 8 -172.9724198 -0.882392E-07 0.963E-04 0.94 9.2 T 9 -172.9724198 -0.397227E-08 0.409E-04 0.94 21.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.070 sec * total energy : -170.9780898 Eh change -0.1058564E-03 Eh gradient norm : 0.0039567 Eh/α predicted -0.8745879E-04 ( -17.38%) displ. norm : 0.2069312 α lambda -0.9762913E-04 maximum displ.: 0.1083263 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -172.9740785 -0.172974E+03 0.225E-02 0.94 0.0 T 2 -172.9740783 0.244691E-06 0.173E-02 0.94 1.0 T 3 -172.9740806 -0.235522E-05 0.169E-02 0.94 1.0 T 4 -172.9740828 -0.217002E-05 0.915E-03 0.94 1.0 T 5 -172.9740838 -0.965178E-06 0.294E-03 0.94 3.0 T 6 -172.9740842 -0.409122E-06 0.215E-03 0.94 4.1 T 7 -172.9740842 -0.969999E-08 0.855E-04 0.94 10.4 T 8 -172.9740842 -0.120976E-07 0.609E-04 0.94 14.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9781611 Eh change -0.7136181E-04 Eh gradient norm : 0.0028279 Eh/α predicted -0.5090643E-04 ( -28.66%) displ. norm : 0.2242932 α lambda -0.8257807E-04 maximum displ.: 0.1219209 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -172.9733333 -0.172973E+03 0.205E-02 0.94 0.0 T 2 -172.9733348 -0.153135E-05 0.157E-02 0.94 1.0 T 3 -172.9733354 -0.631810E-06 0.135E-02 0.94 1.0 T 4 -172.9733361 -0.727367E-06 0.821E-03 0.94 1.1 T 5 -172.9733368 -0.664708E-06 0.326E-03 0.94 2.7 T 6 -172.9733369 -0.975256E-07 0.151E-03 0.94 5.9 T 7 -172.9733369 -0.239538E-07 0.718E-04 0.94 12.4 T 8 -172.9733369 -0.686708E-08 0.297E-04 0.94 29.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9782212 Eh change -0.6002142E-04 Eh gradient norm : 0.0020671 Eh/α predicted -0.4337618E-04 ( -27.73%) displ. norm : 0.1552773 α lambda -0.6363068E-04 maximum displ.: 0.0786089 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -172.9732201 -0.172973E+03 0.156E-02 0.94 0.0 T 2 -172.9732207 -0.636223E-06 0.141E-02 0.94 1.0 T 3 -172.9732212 -0.514138E-06 0.122E-02 0.94 1.0 T 4 -172.9732215 -0.247693E-06 0.674E-03 0.94 1.3 T 5 -172.9732219 -0.388864E-06 0.290E-03 0.94 3.1 T 6 -172.9732219 -0.633947E-07 0.840E-04 0.94 10.6 T 7 -172.9732219 -0.474370E-08 0.541E-04 0.94 16.4 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9782660 Eh change -0.4483987E-04 Eh gradient norm : 0.0023832 Eh/α predicted -0.3258332E-04 ( -27.33%) displ. norm : 0.1691190 α lambda -0.4966356E-04 maximum displ.: 0.0920706 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -172.9720830 -0.172972E+03 0.133E-02 0.94 0.0 T 2 -172.9720832 -0.242968E-06 0.123E-02 0.94 1.0 T 3 -172.9720835 -0.254822E-06 0.103E-02 0.94 1.0 T 4 -172.9720839 -0.367643E-06 0.485E-03 0.94 1.8 T 5 -172.9720840 -0.189970E-06 0.172E-03 0.94 5.1 T 6 -172.9720841 -0.154454E-07 0.874E-04 0.94 10.2 T 7 -172.9720841 -0.639955E-08 0.438E-04 0.94 20.3 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9783025 Eh change -0.3653327E-04 Eh gradient norm : 0.0023366 Eh/α predicted -0.2554393E-04 ( -30.08%) displ. norm : 0.1575099 α lambda -0.4579433E-04 maximum displ.: 0.0792184 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -172.9720088 -0.172972E+03 0.128E-02 0.95 0.0 T 2 -172.9720086 0.154557E-06 0.134E-02 0.95 1.0 T 3 -172.9720092 -0.582214E-06 0.810E-03 0.95 1.1 T 4 -172.9720093 -0.112892E-06 0.254E-03 0.95 3.5 T 5 -172.9720094 -0.108844E-06 0.147E-03 0.95 6.0 T 6 -172.9720095 -0.212486E-07 0.566E-04 0.95 15.7 T 7 -172.9720095 -0.106110E-08 0.472E-04 0.95 18.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9783363 Eh change -0.3376977E-04 Eh gradient norm : 0.0021867 Eh/α predicted -0.2346613E-04 ( -30.51%) displ. norm : 0.1804789 α lambda -0.4133011E-04 maximum displ.: 0.0986442 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -172.9719036 -0.172972E+03 0.134E-02 0.95 0.0 T 2 -172.9719029 0.637213E-06 0.184E-02 0.95 1.0 T 3 -172.9719043 -0.139568E-05 0.676E-03 0.95 1.3 T 4 -172.9719041 0.222696E-06 0.499E-03 0.95 1.8 T 5 -172.9719044 -0.305005E-06 0.179E-03 0.95 5.0 T 6 -172.9719044 -0.221556E-07 0.622E-04 0.95 14.3 T 7 -172.9719045 -0.640844E-08 0.373E-04 0.95 23.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9783663 Eh change -0.2996047E-04 Eh gradient norm : 0.0018286 Eh/α predicted -0.2133950E-04 ( -28.77%) displ. norm : 0.2284664 α lambda -0.3049639E-04 maximum displ.: 0.1278177 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -172.9726932 -0.172973E+03 0.182E-02 0.95 0.0 T 2 -172.9726910 0.217706E-05 0.296E-02 0.95 1.0 T 3 -172.9726944 -0.338920E-05 0.809E-03 0.95 1.1 T 4 -172.9726938 0.592600E-06 0.897E-03 0.95 1.0 T 5 -172.9726945 -0.683418E-06 0.156E-03 0.95 5.7 T 6 -172.9726945 -0.262033E-07 0.790E-04 0.95 11.2 T 7 -172.9726946 -0.226724E-07 0.383E-04 0.95 23.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9783947 Eh change -0.2843259E-04 Eh gradient norm : 0.0016662 Eh/α predicted -0.1560442E-04 ( -45.12%) displ. norm : 0.1259514 α lambda -0.1731901E-04 maximum displ.: 0.0784378 α in ANC's #1, #7, #12, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -172.9729697 -0.172973E+03 0.110E-02 0.95 0.0 T 2 -172.9729688 0.891590E-06 0.186E-02 0.95 1.0 T 3 -172.9729703 -0.146098E-05 0.495E-03 0.95 1.8 T 4 -172.9729701 0.144818E-06 0.481E-03 0.95 1.8 T 5 -172.9729703 -0.176130E-06 0.160E-03 0.95 5.5 T 6 -172.9729703 -0.223351E-07 0.645E-04 0.95 13.8 T 7 -172.9729703 -0.296913E-08 0.261E-04 0.95 34.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9784155 Eh change -0.2080266E-04 Eh gradient norm : 0.0014141 Eh/α predicted -0.8721592E-05 ( -58.07%) displ. norm : 0.1676618 α lambda -0.2530664E-04 maximum displ.: 0.0993246 α in ANC's #1, #12, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -172.9737745 -0.172974E+03 0.159E-02 0.96 0.0 T 2 -172.9737725 0.204360E-05 0.274E-02 0.96 1.0 T 3 -172.9737758 -0.328951E-05 0.723E-03 0.96 1.2 T 4 -172.9737755 0.237460E-06 0.651E-03 0.96 1.4 T 5 -172.9737758 -0.269039E-06 0.323E-03 0.96 2.7 T 6 -172.9737759 -0.869358E-07 0.957E-04 0.96 9.3 T 7 -172.9737759 -0.294511E-08 0.392E-04 0.96 22.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9784428 Eh change -0.2729409E-04 Eh gradient norm : 0.0015511 Eh/α predicted -0.1281326E-04 ( -53.05%) displ. norm : 0.2260582 α lambda -0.2414091E-04 maximum displ.: 0.1401482 α in ANC's #1, #12, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -172.9732349 -0.172973E+03 0.199E-02 0.96 0.0 T 2 -172.9732314 0.347259E-05 0.330E-02 0.96 1.0 T 3 -172.9732367 -0.528192E-05 0.939E-03 0.96 1.0 T 4 -172.9732362 0.453670E-06 0.961E-03 0.96 1.0 T 5 -172.9732368 -0.548716E-06 0.326E-03 0.96 2.7 T 6 -172.9732368 -0.735750E-07 0.121E-03 0.96 7.3 T 7 -172.9732369 -0.552194E-08 0.509E-04 0.96 17.4 T 8 -172.9732369 -0.183559E-08 0.250E-04 0.96 35.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.070 sec * total energy : -170.9784691 Eh change -0.2631030E-04 Eh gradient norm : 0.0018322 Eh/α predicted -0.1234740E-04 ( -53.07%) displ. norm : 0.2493760 α lambda -0.2370963E-04 maximum displ.: 0.1487029 α in ANC's #1, #12, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -172.9732692 -0.172973E+03 0.203E-02 0.96 0.0 T 2 -172.9732652 0.400263E-05 0.352E-02 0.96 1.0 T 3 -172.9732708 -0.561687E-05 0.930E-03 0.96 1.0 T 4 -172.9732701 0.682816E-06 0.946E-03 0.96 1.0 T 5 -172.9732709 -0.774478E-06 0.276E-03 0.96 3.2 T 6 -172.9732709 -0.567662E-07 0.884E-04 0.96 10.0 T 7 -172.9732709 -0.861965E-08 0.460E-04 0.96 19.3 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9784972 Eh change -0.2810076E-04 Eh gradient norm : 0.0014613 Eh/α predicted -0.1218643E-04 ( -56.63%) displ. norm : 0.3408175 α lambda -0.2964925E-04 maximum displ.: 0.2028915 α in ANC's #1, #12, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -172.9730283 -0.172973E+03 0.278E-02 0.96 0.0 T 2 -172.9730208 0.750660E-05 0.475E-02 0.96 1.0 T 3 -172.9730311 -0.103393E-04 0.129E-02 0.96 1.0 T 4 -172.9730294 0.174300E-05 0.135E-02 0.96 1.0 T 5 -172.9730313 -0.191535E-05 0.319E-03 0.96 2.8 T 6 -172.9730314 -0.913552E-07 0.118E-03 0.96 7.5 T 7 -172.9730314 -0.215045E-07 0.597E-04 0.96 14.9 T 8 -172.9730314 -0.190659E-08 0.356E-04 0.96 24.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9785288 Eh change -0.3156567E-04 Eh gradient norm : 0.0014824 Eh/α predicted -0.1559267E-04 ( -50.60%) displ. norm : 0.2561245 α lambda -0.2011943E-04 maximum displ.: 0.1573938 α in ANC's #1, #2, #12, ... * RMSD in coord.: 0.3746896 α energy gain -0.1205951E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9872674572071014E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010022 0.010073 0.010094 0.010195 0.010214 0.010300 0.010396 0.010445 0.010496 0.010613 0.010749 Highest eigenvalues 2.105328 2.157685 2.177148 2.476278 2.502642 2.518950 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -172.9729917 -0.172973E+03 0.215E-02 0.96 0.0 T 2 -172.9729870 0.475442E-05 0.373E-02 0.96 1.0 T 3 -172.9729943 -0.732412E-05 0.977E-03 0.96 1.0 T 4 -172.9729927 0.161798E-05 0.106E-02 0.96 1.0 T 5 -172.9729944 -0.171865E-05 0.347E-03 0.96 2.6 T 6 -172.9729945 -0.125166E-06 0.122E-03 0.96 7.3 T 7 -172.9729946 -0.157860E-07 0.585E-04 0.96 15.2 T 8 -172.9729946 -0.316246E-08 0.302E-04 0.96 29.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9785485 Eh change -0.1972266E-04 Eh gradient norm : 0.0014233 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0294984 α lambda -0.8860068E-05 maximum displ.: 0.0138189 α in ANC's #1, #12, #29, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -172.9736408 -0.172974E+03 0.464E-03 0.96 0.0 T 2 -172.9736408 0.618991E-07 0.600E-03 0.96 1.5 T 3 -172.9736410 -0.228125E-06 0.261E-03 0.96 3.4 T 4 -172.9736410 0.175390E-07 0.142E-03 0.96 6.3 T 5 -172.9736410 -0.332233E-07 0.690E-04 0.96 12.9 T 6 -172.9736410 -0.338702E-08 0.362E-04 0.96 24.5 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.070 sec * total energy : -170.9785577 Eh change -0.9196333E-05 Eh gradient norm : 0.0007587 Eh/α predicted -0.4463632E-05 ( -51.46%) displ. norm : 0.0709011 α lambda -0.1241543E-04 maximum displ.: 0.0334844 α in ANC's #1, #12, #19, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -172.9743014 -0.172974E+03 0.930E-03 0.96 0.0 T 2 -172.9743005 0.831894E-06 0.155E-02 0.95 1.0 T 3 -172.9743023 -0.176981E-05 0.417E-03 0.96 2.1 T 4 -172.9743022 0.114025E-06 0.382E-03 0.96 2.3 T 5 -172.9743023 -0.132841E-06 0.236E-03 0.95 3.8 T 6 -172.9743024 -0.419420E-07 0.793E-04 0.95 11.2 T 7 -172.9743024 -0.293321E-08 0.374E-04 0.96 23.7 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.070 sec * total energy : -170.9785703 Eh change -0.1263824E-04 Eh gradient norm : 0.0011616 Eh/α predicted -0.6229604E-05 ( -50.71%) displ. norm : 0.0844124 α lambda -0.9301806E-05 maximum displ.: 0.0423891 α in ANC's #1, #12, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -172.9739321 -0.172974E+03 0.936E-03 0.95 0.0 T 2 -172.9739315 0.628705E-06 0.143E-02 0.95 1.0 T 3 -172.9739326 -0.111825E-05 0.457E-03 0.95 1.9 T 4 -172.9739325 0.112432E-06 0.474E-03 0.95 1.9 T 5 -172.9739326 -0.126973E-06 0.200E-03 0.95 4.4 T 6 -172.9739326 -0.310319E-07 0.619E-04 0.95 14.3 T 7 -172.9739326 -0.279456E-08 0.252E-04 0.95 35.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9785805 Eh change -0.1018230E-04 Eh gradient norm : 0.0011730 Eh/α predicted -0.4667576E-05 ( -54.16%) displ. norm : 0.0942408 α lambda -0.8117716E-05 maximum displ.: 0.0496663 α in ANC's #1, #12, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -172.9737123 -0.172974E+03 0.857E-03 0.95 0.0 T 2 -172.9737121 0.164364E-06 0.973E-03 0.95 1.0 T 3 -172.9737125 -0.409290E-06 0.475E-03 0.95 1.9 T 4 -172.9737125 0.371255E-07 0.430E-03 0.95 2.1 T 5 -172.9737125 -0.809209E-07 0.135E-03 0.95 6.6 T 6 -172.9737126 -0.123536E-07 0.473E-04 0.95 18.8 T 7 -172.9737126 -0.119869E-08 0.250E-04 0.95 35.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.070 sec * total energy : -170.9785898 Eh change -0.9297546E-05 Eh gradient norm : 0.0009141 Eh/α predicted -0.4076514E-05 ( -56.15%) displ. norm : 0.1081402 α lambda -0.8115571E-05 maximum displ.: 0.0596289 α in ANC's #1, #12, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -172.9734927 -0.172973E+03 0.822E-03 0.95 0.0 T 2 -172.9734927 -0.278760E-07 0.771E-03 0.95 1.2 T 3 -172.9734929 -0.224461E-06 0.502E-03 0.95 1.8 T 4 -172.9734930 -0.319517E-07 0.288E-03 0.95 3.1 T 5 -172.9734930 -0.531456E-07 0.123E-03 0.95 7.2 T 6 -172.9734930 -0.135444E-07 0.372E-04 0.95 23.9 T 7 -172.9734930 -0.769631E-09 0.301E-04 0.95 29.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9785990 Eh change -0.9234622E-05 Eh gradient norm : 0.0006899 Eh/α predicted -0.4082962E-05 ( -55.79%) displ. norm : 0.1150490 α lambda -0.7688865E-05 maximum displ.: 0.0652959 α in ANC's #1, #12, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -172.9733501 -0.172973E+03 0.907E-03 0.95 0.0 T 2 -172.9733501 0.340955E-07 0.853E-03 0.95 1.0 T 3 -172.9733504 -0.254871E-06 0.547E-03 0.95 1.6 T 4 -172.9733504 -0.372436E-07 0.412E-03 0.95 2.2 T 5 -172.9733505 -0.800744E-07 0.824E-04 0.95 10.8 T 6 -172.9733505 -0.835277E-08 0.367E-04 0.95 24.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.070 sec * total energy : -170.9786075 Eh change -0.8504499E-05 Eh gradient norm : 0.0008168 Eh/α predicted -0.3867620E-05 ( -54.52%) displ. norm : 0.1178802 α lambda -0.7569726E-05 maximum displ.: 0.0701419 α in ANC's #1, #12, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -172.9733929 -0.172973E+03 0.871E-03 0.95 0.0 T 2 -172.9733927 0.171155E-06 0.108E-02 0.95 1.0 T 3 -172.9733934 -0.672755E-06 0.523E-03 0.95 1.7 T 4 -172.9733933 0.584903E-07 0.391E-03 0.95 2.3 T 5 -172.9733935 -0.109588E-06 0.198E-03 0.95 4.5 T 6 -172.9733935 -0.337294E-07 0.651E-04 0.95 13.6 T 7 -172.9733935 -0.166304E-08 0.286E-04 0.95 31.1 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9786158 Eh change -0.8282471E-05 Eh gradient norm : 0.0009409 Eh/α predicted -0.3811311E-05 ( -53.98%) displ. norm : 0.1108063 α lambda -0.7443705E-05 maximum displ.: 0.0672818 α in ANC's #1, #5, #12, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -172.9734829 -0.172973E+03 0.818E-03 0.95 0.0 T 2 -172.9734825 0.395199E-06 0.854E-03 0.95 1.0 T 3 -172.9734831 -0.556430E-06 0.538E-03 0.95 1.7 T 4 -172.9734831 -0.999461E-08 0.407E-03 0.95 2.2 T 5 -172.9734832 -0.131122E-06 0.110E-03 0.95 8.1 T 6 -172.9734832 -0.802100E-08 0.463E-04 0.95 19.2 T 7 -172.9734832 -0.674987E-09 0.276E-04 0.95 32.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.070 sec * total energy : -170.9786246 Eh change -0.8802018E-05 Eh gradient norm : 0.0008843 Eh/α predicted -0.3742521E-05 ( -57.48%) displ. norm : 0.1461045 α lambda -0.9686849E-05 maximum displ.: 0.0908375 α in ANC's #1, #5, #10, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -172.9734587 -0.172973E+03 0.101E-02 0.95 0.0 T 2 -172.9734583 0.376230E-06 0.123E-02 0.95 1.0 T 3 -172.9734589 -0.608813E-06 0.616E-03 0.95 1.4 T 4 -172.9734588 0.101662E-06 0.593E-03 0.95 1.5 T 5 -172.9734590 -0.182386E-06 0.982E-04 0.95 9.0 T 6 -172.9734590 -0.111372E-07 0.551E-04 0.95 16.1 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.070 sec * total energy : -170.9786362 Eh change -0.1161324E-04 Eh gradient norm : 0.0007173 Eh/α predicted -0.4891549E-05 ( -57.88%) displ. norm : 0.1487103 α lambda -0.9427531E-05 maximum displ.: 0.0941585 α in ANC's #1, #8, #10, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -172.9734118 -0.172973E+03 0.907E-03 0.95 0.0 T 2 -172.9734118 0.575672E-07 0.781E-03 0.95 1.1 T 3 -172.9734118 -0.524896E-07 0.690E-03 0.95 1.3 T 4 -172.9734120 -0.117354E-06 0.427E-03 0.95 2.1 T 5 -172.9734120 -0.779331E-07 0.712E-04 0.95 12.5 T 6 -172.9734120 -0.541613E-08 0.591E-04 0.95 15.0 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.070 sec * total energy : -170.9786476 Eh change -0.1139055E-04 Eh gradient norm : 0.0006873 Eh/α predicted -0.4764358E-05 ( -58.17%) displ. norm : 0.1322851 α lambda -0.8710803E-05 maximum displ.: 0.0860692 α in ANC's #1, #8, #10, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -172.9734163 -0.172973E+03 0.856E-03 0.95 0.0 T 2 -172.9734161 0.247293E-06 0.978E-03 0.95 1.0 T 3 -172.9734165 -0.373543E-06 0.588E-03 0.95 1.5 T 4 -172.9734164 0.658842E-07 0.382E-03 0.95 2.3 T 5 -172.9734166 -0.162856E-06 0.114E-03 0.95 7.8 T 6 -172.9734166 -0.108604E-07 0.353E-04 0.95 25.2 T 7 -172.9734166 -0.887155E-09 0.176E-04 0.95 50.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9786585 Eh change -0.1091289E-04 Eh gradient norm : 0.0007708 Eh/α predicted -0.4390561E-05 ( -59.77%) displ. norm : 0.1293086 α lambda -0.9224887E-05 maximum displ.: 0.0850345 α in ANC's #1, #8, #14, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -172.9733261 -0.172973E+03 0.816E-03 0.95 0.0 T 2 -172.9733259 0.174488E-06 0.710E-03 0.95 1.3 T 3 -172.9733260 -0.536083E-07 0.766E-03 0.95 1.2 T 4 -172.9733259 0.272005E-07 0.218E-03 0.95 4.1 T 5 -172.9733263 -0.346238E-06 0.154E-03 0.95 5.8 T 6 -172.9733263 -0.192973E-07 0.274E-04 0.95 32.4 T 7 -172.9733263 -0.251254E-08 0.147E-04 0.95 60.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -170.9786701 Eh change -0.1154992E-04 Eh gradient norm : 0.0007869 Eh/α predicted -0.4648405E-05 ( -59.75%) displ. norm : 0.1421781 α lambda -0.9824707E-05 maximum displ.: 0.0940397 α in ANC's #1, #8, #14, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -172.9732678 -0.172973E+03 0.995E-03 0.95 0.0 T 2 -172.9732674 0.475535E-06 0.106E-02 0.95 1.0 T 3 -172.9732680 -0.618327E-06 0.753E-03 0.95 1.2 T 4 -172.9732677 0.271697E-06 0.322E-03 0.95 2.8 T 5 -172.9732682 -0.464418E-06 0.212E-03 0.95 4.2 T 6 -172.9732682 -0.262576E-07 0.329E-04 0.95 27.0 T 7 -172.9732682 -0.183806E-08 0.279E-04 0.95 31.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9786821 Eh change -0.1199373E-04 Eh gradient norm : 0.0006711 Eh/α predicted -0.4959363E-05 ( -58.65%) displ. norm : 0.1317540 α lambda -0.8146301E-05 maximum displ.: 0.0884744 α in ANC's #1, #8, #14, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -172.9732775 -0.172973E+03 0.861E-03 0.95 0.0 T 2 -172.9732774 0.108428E-06 0.689E-03 0.95 1.3 T 3 -172.9732772 0.110003E-06 0.784E-03 0.95 1.1 T 4 -172.9732775 -0.216588E-06 0.259E-03 0.95 3.4 T 5 -172.9732776 -0.170916E-06 0.911E-04 0.95 9.7 T 6 -172.9732776 -0.378327E-08 0.365E-04 0.95 24.3 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.070 sec * total energy : -170.9786921 Eh change -0.1000284E-04 Eh gradient norm : 0.0005263 Eh/α predicted -0.4108486E-05 ( -58.93%) displ. norm : 0.1140375 α lambda -0.6731424E-05 maximum displ.: 0.0781200 α in ANC's #1, #8, #14, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -172.9732873 -0.172973E+03 0.737E-03 0.95 0.0 T 2 -172.9732873 -0.289361E-07 0.535E-03 0.95 1.7 T 3 -172.9732872 0.148217E-06 0.710E-03 0.95 1.2 T 4 -172.9732874 -0.192212E-06 0.229E-03 0.95 3.9 T 5 -172.9732874 -0.318039E-07 0.525E-04 0.95 16.9 T 6 -172.9732874 -0.270245E-08 0.336E-04 0.95 26.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.070 sec * total energy : -170.9787005 Eh change -0.8455166E-05 Eh gradient norm : 0.0004624 Eh/α predicted -0.3386690E-05 ( -59.95%) displ. norm : 0.1040142 α lambda -0.6297942E-05 maximum displ.: 0.0730413 α in ANC's #1, #8, #14, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -172.9733806 -0.172973E+03 0.674E-03 0.95 0.0 T 2 -172.9733806 -0.459853E-07 0.430E-03 0.95 2.1 T 3 -172.9733803 0.328784E-06 0.530E-03 0.95 1.7 T 4 -172.9733807 -0.390320E-06 0.179E-03 0.95 4.9 T 5 -172.9733807 -0.402133E-07 0.538E-04 0.95 16.5 T 6 -172.9733807 -0.637240E-08 0.255E-04 0.95 34.8 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.070 sec * total energy : -170.9787086 Eh change -0.8064045E-05 Eh gradient norm : 0.0004908 Eh/α predicted -0.3166464E-05 ( -60.73%) displ. norm : 0.0999828 α lambda -0.6161837E-05 maximum displ.: 0.0715993 α in ANC's #1, #8, #14, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -172.9734332 -0.172973E+03 0.673E-03 0.95 0.0 T 2 -172.9734331 0.551352E-07 0.499E-03 0.95 1.8 T 3 -172.9734331 0.548659E-07 0.630E-03 0.95 1.4 T 4 -172.9734333 -0.196059E-06 0.255E-03 0.95 3.5 T 5 -172.9734335 -0.195681E-06 0.124E-03 0.95 7.2 T 6 -172.9734335 -0.260377E-07 0.428E-04 0.95 20.7 T 7 -172.9734335 -0.144405E-08 0.216E-04 0.95 41.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.070 sec * total energy : -170.9787166 Eh change -0.8010664E-05 Eh gradient norm : 0.0004896 Eh/α predicted -0.3098310E-05 ( -61.32%) displ. norm : 0.0987805 α lambda -0.6149700E-05 maximum displ.: 0.0717898 α in ANC's #1, #8, #14, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -172.9734436 -0.172973E+03 0.634E-03 0.95 0.0 T 2 -172.9734436 -0.185310E-07 0.429E-03 0.95 2.1 T 3 -172.9734433 0.282665E-06 0.453E-03 0.95 2.0 T 4 -172.9734438 -0.537313E-06 0.234E-03 0.95 3.8 T 5 -172.9734439 -0.416463E-07 0.101E-03 0.95 8.8 T 6 -172.9734439 -0.112323E-07 0.273E-04 0.95 32.5 T 7 -172.9734439 -0.267562E-09 0.273E-04 0.95 32.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9787247 Eh change -0.8039389E-05 Eh gradient norm : 0.0004117 Eh/α predicted -0.3089894E-05 ( -61.57%) displ. norm : 0.0965073 α lambda -0.6066448E-05 maximum displ.: 0.0707565 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -172.9734628 -0.172973E+03 0.597E-03 0.95 0.0 T 2 -172.9734628 -0.247081E-07 0.488E-03 0.95 1.8 T 3 -172.9734630 -0.173460E-06 0.420E-03 0.95 2.1 T 4 -172.9734631 -0.495168E-07 0.210E-03 0.95 4.2 T 5 -172.9734631 -0.717769E-07 0.104E-03 0.95 8.6 T 6 -172.9734631 -0.127207E-07 0.265E-04 0.95 33.5 T 7 -172.9734631 0.872262E-10 0.258E-04 0.95 34.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9787328 Eh change -0.8122301E-05 Eh gradient norm : 0.0003627 Eh/α predicted -0.3047381E-05 ( -62.48%) displ. norm : 0.0980827 α lambda -0.6432962E-05 maximum displ.: 0.0719695 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -172.9734174 -0.172973E+03 0.599E-03 0.95 0.0 T 2 -172.9734174 -0.250440E-07 0.627E-03 0.95 1.4 T 3 -172.9734176 -0.240727E-06 0.395E-03 0.95 2.2 T 4 -172.9734176 0.638958E-07 0.345E-03 0.95 2.6 T 5 -172.9734177 -0.999591E-07 0.113E-03 0.95 7.8 T 6 -172.9734177 -0.170693E-07 0.319E-04 0.95 27.8 T 7 -172.9734177 -0.970090E-09 0.227E-04 0.95 39.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9787416 Eh change -0.8783018E-05 Eh gradient norm : 0.0004038 Eh/α predicted -0.3231641E-05 ( -63.21%) displ. norm : 0.1114515 α lambda -0.7624257E-05 maximum displ.: 0.0812689 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -172.9733367 -0.172973E+03 0.777E-03 0.95 0.0 T 2 -172.9733366 0.164888E-06 0.107E-02 0.95 1.0 T 3 -172.9733371 -0.565524E-06 0.439E-03 0.95 2.0 T 4 -172.9733371 0.636214E-07 0.463E-03 0.95 1.9 T 5 -172.9733372 -0.101532E-06 0.994E-04 0.95 8.9 T 6 -172.9733372 -0.224030E-07 0.338E-04 0.95 26.3 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.070 sec * total energy : -170.9787520 Eh change -0.1041016E-04 Eh gradient norm : 0.0004789 Eh/α predicted -0.3834974E-05 ( -63.16%) displ. norm : 0.1330244 α lambda -0.9165160E-05 maximum displ.: 0.0969838 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -172.9732115 -0.172973E+03 0.102E-02 0.95 0.0 T 2 -172.9732111 0.427454E-06 0.159E-02 0.95 1.0 T 3 -172.9732122 -0.105387E-05 0.519E-03 0.95 1.7 T 4 -172.9732121 0.608628E-07 0.555E-03 0.95 1.6 T 5 -172.9732122 -0.115519E-06 0.115E-03 0.95 7.7 T 6 -172.9732122 -0.308211E-07 0.424E-04 0.95 20.9 T 7 -172.9732122 -0.990696E-09 0.310E-04 0.95 28.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -170.9787645 Eh change -0.1254107E-04 Eh gradient norm : 0.0005497 Eh/α predicted -0.4623131E-05 ( -63.14%) displ. norm : 0.1486130 α lambda -0.1026147E-04 maximum displ.: 0.1085715 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -172.9730456 -0.172973E+03 0.132E-02 0.95 0.0 T 2 -172.9730443 0.127426E-05 0.235E-02 0.95 1.0 T 3 -172.9730466 -0.228683E-05 0.591E-03 0.95 1.5 T 4 -172.9730466 0.730510E-07 0.633E-03 0.95 1.4 T 5 -172.9730467 -0.143368E-06 0.167E-03 0.95 5.3 T 6 -172.9730467 -0.417493E-07 0.827E-04 0.95 10.7 T 7 -172.9730467 -0.452562E-08 0.341E-04 0.95 26.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -170.9787788 Eh change -0.1424175E-04 Eh gradient norm : 0.0005646 Eh/α predicted -0.5184315E-05 ( -63.60%) displ. norm : 0.1692573 α lambda -0.1205918E-04 maximum displ.: 0.1242648 α in ANC's #1, #5, #8, ... * RMSD in coord.: 0.2012005 α energy gain -0.2499914E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9850998492337570E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010022 0.010079 0.010099 0.010190 0.010217 0.010302 0.010381 0.010427 0.010513 0.010603 0.010746 Highest eigenvalues 2.104064 2.153866 2.176707 2.476727 2.498453 2.518233 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -172.9727926 -0.172973E+03 0.163E-02 0.95 0.0 T 2 -172.9727901 0.251362E-05 0.314E-02 0.95 1.0 T 3 -172.9727942 -0.410139E-05 0.651E-03 0.95 1.4 T 4 -172.9727941 0.108433E-06 0.718E-03 0.95 1.2 T 5 -172.9727943 -0.194780E-06 0.232E-03 0.95 3.8 T 6 -172.9727943 -0.588913E-07 0.119E-03 0.95 7.5 T 7 -172.9727943 -0.931354E-08 0.437E-04 0.95 20.3 T 8 -172.9727943 -0.122449E-08 0.193E-04 0.95 46.1 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.070 sec * total energy : -170.9787956 Eh change -0.1688159E-04 Eh gradient norm : 0.0005695 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0252576 α lambda -0.4085308E-05 maximum displ.: 0.0176774 α in ANC's #1, #7, #30, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -172.9728735 -0.172973E+03 0.275E-03 0.95 0.0 T 2 -172.9728734 0.115539E-06 0.513E-03 0.95 1.7 T 3 -172.9728736 -0.216427E-06 0.105E-03 0.95 8.5 T 4 -172.9728736 0.237769E-07 0.116E-03 0.95 7.6 T 5 -172.9728736 -0.275199E-07 0.781E-04 0.95 11.4 T 6 -172.9728736 -0.416748E-08 0.135E-04 0.95 65.7 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.070 sec * total energy : -170.9788013 Eh change -0.5633414E-05 Eh gradient norm : 0.0004388 Eh/α predicted -0.2047426E-05 ( -63.66%) displ. norm : 0.1084137 α lambda -0.1549727E-04 maximum displ.: 0.0675700 α in ANC's #1, #7, #15, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -172.9727652 -0.172973E+03 0.122E-02 0.95 0.0 T 2 -172.9727621 0.304493E-05 0.246E-02 0.95 1.0 T 3 -172.9727668 -0.465300E-05 0.432E-03 0.95 2.1 T 4 -172.9727660 0.728805E-06 0.525E-03 0.95 1.7 T 5 -172.9727668 -0.791256E-06 0.345E-03 0.95 2.6 T 6 -172.9727669 -0.627717E-07 0.657E-04 0.95 13.5 T 7 -172.9727669 -0.147404E-07 0.444E-04 0.95 20.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9788185 Eh change -0.1722505E-04 Eh gradient norm : 0.0006128 Eh/α predicted -0.7789510E-05 ( -54.78%) displ. norm : 0.1239730 α lambda -0.1162366E-04 maximum displ.: 0.0819416 α in ANC's #1, #7, #15, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -172.9723893 -0.172972E+03 0.143E-02 0.96 0.0 T 2 -172.9723852 0.408803E-05 0.314E-02 0.96 1.0 T 3 -172.9723913 -0.614345E-05 0.468E-03 0.96 1.9 T 4 -172.9723909 0.412761E-06 0.560E-03 0.96 1.6 T 5 -172.9723914 -0.498768E-06 0.404E-03 0.95 2.2 T 6 -172.9723915 -0.108626E-06 0.573E-04 0.96 15.5 T 7 -172.9723915 -0.838315E-08 0.378E-04 0.96 23.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9788310 Eh change -0.1253436E-04 Eh gradient norm : 0.0007698 Eh/α predicted -0.5851694E-05 ( -53.31%) displ. norm : 0.1043473 α lambda -0.8808152E-05 maximum displ.: 0.0701966 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -172.9722945 -0.172972E+03 0.103E-02 0.95 0.0 T 2 -172.9722925 0.195563E-05 0.197E-02 0.95 1.0 T 3 -172.9722954 -0.290862E-05 0.381E-03 0.95 2.3 T 4 -172.9722948 0.626717E-06 0.440E-03 0.95 2.0 T 5 -172.9722954 -0.658017E-06 0.264E-03 0.95 3.4 T 6 -172.9722955 -0.279443E-07 0.533E-04 0.95 16.7 T 7 -172.9722955 -0.159357E-07 0.331E-04 0.95 26.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.070 sec * total energy : -170.9788423 Eh change -0.1122548E-04 Eh gradient norm : 0.0007941 Eh/α predicted -0.4426214E-05 ( -60.57%) displ. norm : 0.1563782 α lambda -0.1529340E-04 maximum displ.: 0.1031302 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -172.9721555 -0.172972E+03 0.159E-02 0.95 0.0 T 2 -172.9721516 0.393357E-05 0.333E-02 0.95 1.0 T 3 -172.9721569 -0.537748E-05 0.536E-03 0.95 1.7 T 4 -172.9721565 0.466340E-06 0.685E-03 0.95 1.3 T 5 -172.9721570 -0.493441E-06 0.269E-03 0.95 3.3 T 6 -172.9721570 -0.674896E-07 0.693E-04 0.95 12.8 T 7 -172.9721570 -0.688735E-08 0.406E-04 0.95 21.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9788636 Eh change -0.2132859E-04 Eh gradient norm : 0.0006424 Eh/α predicted -0.7730494E-05 ( -63.76%) displ. norm : 0.3094943 α lambda -0.3266438E-04 maximum displ.: 0.1995205 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -172.9713772 -0.172971E+03 0.297E-02 0.95 0.0 T 2 -172.9713659 0.113005E-04 0.587E-02 0.95 1.0 T 3 -172.9713822 -0.162595E-04 0.110E-02 0.95 1.0 T 4 -172.9713808 0.144618E-05 0.135E-02 0.95 1.0 T 5 -172.9713824 -0.159253E-05 0.446E-03 0.95 2.0 T 6 -172.9713826 -0.205135E-06 0.172E-03 0.95 5.2 T 7 -172.9713826 -0.326627E-07 0.792E-04 0.95 11.2 T 8 -172.9713826 -0.372299E-08 0.413E-04 0.95 21.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9789065 Eh change -0.4288560E-04 Eh gradient norm : 0.0009885 Eh/α predicted -0.1702780E-04 ( -60.29%) displ. norm : 0.4411382 α lambda -0.4201147E-04 maximum displ.: 0.2836612 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -172.9701824 -0.172970E+03 0.419E-02 0.95 0.0 T 2 -172.9701623 0.200676E-04 0.814E-02 0.95 1.0 T 3 -172.9701914 -0.290444E-04 0.159E-02 0.95 1.0 T 4 -172.9701894 0.200200E-05 0.204E-02 0.95 1.0 T 5 -172.9701917 -0.237985E-05 0.473E-03 0.95 1.9 T 6 -172.9701920 -0.306253E-06 0.268E-03 0.95 3.3 T 7 -172.9701921 -0.493077E-07 0.108E-03 0.95 8.2 T 8 -172.9701921 -0.515223E-08 0.646E-04 0.95 13.7 T 9 -172.9701921 -0.687007E-08 0.457E-04 0.95 19.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.070 sec * total energy : -170.9789581 Eh change -0.5160315E-04 Eh gradient norm : 0.0018250 Eh/α predicted -0.2282611E-04 ( -55.77%) displ. norm : 0.4167040 α lambda -0.3767432E-04 maximum displ.: 0.2693459 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -172.9694221 -0.172969E+03 0.373E-02 0.95 0.0 T 2 -172.9694093 0.128121E-04 0.680E-02 0.95 1.0 T 3 -172.9694296 -0.203257E-04 0.153E-02 0.95 1.0 T 4 -172.9694282 0.141697E-05 0.190E-02 0.95 1.0 T 5 -172.9694300 -0.183451E-05 0.441E-03 0.95 2.0 T 6 -172.9694303 -0.251765E-06 0.279E-03 0.95 3.2 T 7 -172.9694303 -0.486351E-07 0.116E-03 0.95 7.6 T 8 -172.9694303 -0.821967E-08 0.589E-04 0.95 15.1 T 9 -172.9694303 -0.511952E-08 0.450E-04 0.95 19.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9790039 Eh change -0.4582024E-04 Eh gradient norm : 0.0021905 Eh/α predicted -0.2029507E-04 ( -55.71%) displ. norm : 0.2353530 α lambda -0.3822489E-04 maximum displ.: 0.1534400 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -172.9693189 -0.172969E+03 0.182E-02 0.95 0.0 T 2 -172.9693173 0.159240E-05 0.289E-02 0.95 1.0 T 3 -172.9693206 -0.333827E-05 0.871E-03 0.95 1.0 T 4 -172.9693203 0.324245E-06 0.107E-02 0.95 1.0 T 5 -172.9693208 -0.494741E-06 0.173E-03 0.95 5.1 T 6 -172.9693208 -0.530034E-07 0.152E-03 0.95 5.9 T 7 -172.9693209 -0.134096E-07 0.606E-04 0.95 14.6 T 8 -172.9693209 -0.237165E-08 0.325E-04 0.95 27.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.070 sec * total energy : -170.9790384 Eh change -0.3447477E-04 Eh gradient norm : 0.0019702 Eh/α predicted -0.2017240E-04 ( -41.49%) displ. norm : 0.4789671 α lambda -0.6429552E-04 maximum displ.: 0.3121892 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -172.9692507 -0.172969E+03 0.337E-02 0.95 0.0 T 2 -172.9692505 0.210504E-06 0.423E-02 0.95 1.0 T 3 -172.9692574 -0.685460E-05 0.179E-02 0.95 1.0 T 4 -172.9692564 0.955044E-06 0.191E-02 0.95 1.0 T 5 -172.9692582 -0.179496E-05 0.323E-03 0.95 2.7 T 6 -172.9692584 -0.184097E-06 0.279E-03 0.95 3.2 T 7 -172.9692584 -0.357864E-07 0.147E-03 0.95 6.1 T 8 -172.9692584 -0.138880E-07 0.656E-04 0.95 13.5 T 9 -172.9692584 -0.249551E-08 0.533E-04 0.95 16.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.070 sec * total energy : -170.9791123 Eh change -0.7395257E-04 Eh gradient norm : 0.0012949 Eh/α predicted -0.3543056E-04 ( -52.09%) displ. norm : 0.4158891 α lambda -0.4625470E-04 maximum displ.: 0.2761824 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -172.9681504 -0.172968E+03 0.295E-02 0.95 0.0 T 2 -172.9681507 -0.303109E-06 0.366E-02 0.95 1.0 T 3 -172.9681562 -0.545766E-05 0.158E-02 0.95 1.0 T 4 -172.9681552 0.103304E-05 0.161E-02 0.95 1.0 T 5 -172.9681568 -0.166407E-05 0.288E-03 0.95 3.1 T 6 -172.9681570 -0.182302E-06 0.239E-03 0.95 3.7 T 7 -172.9681570 -0.271665E-07 0.140E-03 0.95 6.4 T 8 -172.9681570 -0.955342E-08 0.547E-04 0.95 16.2 T 9 -172.9681570 -0.487290E-09 0.361E-04 0.95 24.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.070 sec * total energy : -170.9791672 Eh change -0.5485878E-04 Eh gradient norm : 0.0012201 Eh/α predicted -0.2490716E-04 ( -54.60%) displ. norm : 0.2988987 α lambda -0.3410602E-04 maximum displ.: 0.2025976 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -172.9680237 -0.172968E+03 0.229E-02 0.95 0.0 T 2 -172.9680229 0.772142E-06 0.286E-02 0.95 1.0 T 3 -172.9680274 -0.446656E-05 0.123E-02 0.95 1.0 T 4 -172.9680268 0.613182E-06 0.105E-02 0.95 1.0 T 5 -172.9680279 -0.106652E-05 0.288E-03 0.95 3.1 T 6 -172.9680280 -0.912783E-07 0.249E-03 0.95 3.6 T 7 -172.9680280 -0.309773E-07 0.926E-04 0.95 9.6 T 8 -172.9680280 0.292880E-08 0.602E-04 0.95 14.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9792074 Eh change -0.4023914E-04 Eh gradient norm : 0.0014872 Eh/α predicted -0.1773128E-04 ( -55.94%) displ. norm : 0.2466900 α lambda -0.3015034E-04 maximum displ.: 0.1699986 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -172.9676173 -0.172968E+03 0.187E-02 0.95 0.0 T 2 -172.9676165 0.816567E-06 0.240E-02 0.95 1.0 T 3 -172.9676201 -0.356966E-05 0.101E-02 0.95 1.0 T 4 -172.9676194 0.655675E-06 0.816E-03 0.95 1.1 T 5 -172.9676203 -0.928992E-06 0.203E-03 0.95 4.4 T 6 -172.9676204 -0.761250E-07 0.145E-03 0.95 6.1 T 7 -172.9676204 -0.180897E-07 0.931E-04 0.95 9.5 T 8 -172.9676204 0.145616E-08 0.511E-04 0.95 17.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9792441 Eh change -0.3663117E-04 Eh gradient norm : 0.0014093 Eh/α predicted -0.1548563E-04 ( -57.73%) displ. norm : 0.2283524 α lambda -0.3120695E-04 maximum displ.: 0.1580408 α in ANC's #1, #4, #12, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -172.9669582 -0.172967E+03 0.195E-02 0.95 0.0 T 2 -172.9669560 0.215387E-05 0.265E-02 0.95 1.0 T 3 -172.9669609 -0.482804E-05 0.103E-02 0.95 1.0 T 4 -172.9669600 0.876594E-06 0.826E-03 0.95 1.1 T 5 -172.9669611 -0.109941E-05 0.239E-03 0.95 3.7 T 6 -172.9669612 -0.941174E-07 0.143E-03 0.95 6.2 T 7 -172.9669612 -0.210410E-07 0.722E-04 0.95 12.3 T 8 -172.9669612 0.155484E-08 0.604E-04 0.95 14.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.070 sec * total energy : -170.9792828 Eh change -0.3871127E-04 Eh gradient norm : 0.0011886 Eh/α predicted -0.1596797E-04 ( -58.75%) displ. norm : 0.2350122 α lambda -0.3228295E-04 maximum displ.: 0.1634285 α in ANC's #1, #4, #12, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -172.9666486 -0.172967E+03 0.203E-02 0.94 0.0 T 2 -172.9666463 0.225175E-05 0.290E-02 0.95 1.0 T 3 -172.9666508 -0.448265E-05 0.104E-02 0.94 1.0 T 4 -172.9666499 0.861548E-06 0.981E-03 0.94 1.0 T 5 -172.9666509 -0.100813E-05 0.291E-03 0.94 3.0 T 6 -172.9666511 -0.122733E-06 0.151E-03 0.94 5.9 T 7 -172.9666511 -0.125777E-07 0.676E-04 0.94 13.1 T 8 -172.9666511 0.103597E-08 0.621E-04 0.94 14.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9793228 Eh change -0.3999908E-04 Eh gradient norm : 0.0009720 Eh/α predicted -0.1653968E-04 ( -58.65%) displ. norm : 0.2342215 α lambda -0.3093347E-04 maximum displ.: 0.1651636 α in ANC's #1, #4, #17, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -172.9661378 -0.172966E+03 0.189E-02 0.94 0.0 T 2 -172.9661363 0.149632E-05 0.269E-02 0.94 1.0 T 3 -172.9661391 -0.287898E-05 0.101E-02 0.94 1.0 T 4 -172.9661387 0.464255E-06 0.941E-03 0.94 1.0 T 5 -172.9661393 -0.636623E-06 0.158E-03 0.94 5.6 T 6 -172.9661394 -0.637032E-07 0.120E-03 0.94 7.4 T 7 -172.9661394 -0.904183E-08 0.539E-04 0.94 16.5 T 8 -172.9661394 -0.906596E-09 0.415E-04 0.94 21.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9793611 Eh change -0.3829128E-04 Eh gradient norm : 0.0011082 Eh/α predicted -0.1584525E-04 ( -58.62%) displ. norm : 0.2288447 α lambda -0.2959573E-04 maximum displ.: 0.1615551 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -172.9657212 -0.172966E+03 0.189E-02 0.94 0.0 T 2 -172.9657195 0.175900E-05 0.281E-02 0.94 1.0 T 3 -172.9657223 -0.286456E-05 0.969E-03 0.94 1.0 T 4 -172.9657221 0.245108E-06 0.106E-02 0.94 1.0 T 5 -172.9657225 -0.437269E-06 0.156E-03 0.94 5.7 T 6 -172.9657225 -0.225358E-07 0.115E-03 0.94 7.7 T 7 -172.9657225 -0.636803E-08 0.503E-04 0.94 17.6 T 8 -172.9657225 -0.181637E-08 0.365E-04 0.94 24.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9793985 Eh change -0.3747852E-04 Eh gradient norm : 0.0011781 Eh/α predicted -0.1514432E-04 ( -59.59%) displ. norm : 0.2488049 α lambda -0.3264229E-04 maximum displ.: 0.1761505 α in ANC's #1, #4, #17, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -172.9655795 -0.172966E+03 0.173E-02 0.94 0.0 T 2 -172.9655787 0.729954E-06 0.223E-02 0.94 1.0 T 3 -172.9655803 -0.154065E-05 0.105E-02 0.94 1.0 T 4 -172.9655802 0.794056E-07 0.760E-03 0.94 1.2 T 5 -172.9655806 -0.347831E-06 0.175E-03 0.94 5.1 T 6 -172.9655806 -0.233922E-07 0.717E-04 0.94 12.4 T 7 -172.9655806 -0.846538E-08 0.498E-04 0.94 17.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.070 sec * total energy : -170.9794413 Eh change -0.4281456E-04 Eh gradient norm : 0.0012621 Eh/α predicted -0.1677220E-04 ( -60.83%) displ. norm : 0.2943625 α lambda -0.4006720E-04 maximum displ.: 0.2075732 α in ANC's #1, #4, #17, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -172.9650382 -0.172965E+03 0.192E-02 0.95 0.0 T 2 -172.9650380 0.118636E-06 0.209E-02 0.95 1.0 T 3 -172.9650390 -0.964708E-06 0.129E-02 0.95 1.0 T 4 -172.9650390 0.230148E-07 0.103E-02 0.95 1.0 T 5 -172.9650395 -0.462437E-06 0.166E-03 0.95 5.4 T 6 -172.9650395 -0.172309E-07 0.108E-03 0.95 8.2 T 7 -172.9650395 -0.109754E-07 0.609E-04 0.95 14.6 T 8 -172.9650395 -0.261815E-08 0.216E-04 0.95 41.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9794948 Eh change -0.5349530E-04 Eh gradient norm : 0.0012735 Eh/α predicted -0.2080838E-04 ( -61.10%) displ. norm : 0.3904189 α lambda -0.5355365E-04 maximum displ.: 0.2751309 α in ANC's #1, #4, #17, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -172.9643437 -0.172964E+03 0.235E-02 0.95 0.0 T 2 -172.9643447 -0.103541E-05 0.170E-02 0.95 1.0 T 3 -172.9643441 0.609058E-06 0.196E-02 0.95 1.0 T 4 -172.9643451 -0.948463E-06 0.707E-03 0.95 1.3 T 5 -172.9643454 -0.325517E-06 0.237E-03 0.95 3.7 T 6 -172.9643454 -0.259406E-07 0.901E-04 0.95 9.9 T 7 -172.9643454 -0.467875E-08 0.900E-04 0.95 9.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.070 sec * total energy : -170.9795643 Eh change -0.6948389E-04 Eh gradient norm : 0.0012801 Eh/α predicted -0.2859368E-04 ( -58.85%) displ. norm : 0.4249458 α lambda -0.5527979E-04 maximum displ.: 0.3012489 α in ANC's #1, #4, #17, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -172.9639540 -0.172964E+03 0.259E-02 0.95 0.0 T 2 -172.9639550 -0.100039E-05 0.210E-02 0.95 1.0 T 3 -172.9639548 0.193266E-06 0.200E-02 0.95 1.0 T 4 -172.9639558 -0.102392E-05 0.897E-03 0.95 1.0 T 5 -172.9639565 -0.643772E-06 0.263E-03 0.95 3.4 T 6 -172.9639565 -0.284335E-07 0.173E-03 0.95 5.1 T 7 -172.9639565 -0.285074E-07 0.759E-04 0.95 11.7 T 8 -172.9639565 -0.167884E-08 0.376E-04 0.95 23.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9796357 Eh change -0.7135894E-04 Eh gradient norm : 0.0015616 Eh/α predicted -0.2986163E-04 ( -58.15%) displ. norm : 0.4391815 α lambda -0.5530633E-04 maximum displ.: 0.3158794 α in ANC's #1, #4, #17, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -172.9634467 -0.172963E+03 0.270E-02 0.95 0.0 T 2 -172.9634459 0.810028E-06 0.295E-02 0.95 1.0 T 3 -172.9634486 -0.263349E-05 0.196E-02 0.95 1.0 T 4 -172.9634489 -0.375853E-06 0.107E-02 0.95 1.0 T 5 -172.9634498 -0.860274E-06 0.336E-03 0.95 2.6 T 6 -172.9634499 -0.943122E-07 0.135E-03 0.95 6.6 T 7 -172.9634499 -0.150888E-07 0.786E-04 0.95 11.3 T 8 -172.9634499 -0.229429E-08 0.402E-04 0.95 22.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.071 sec * total energy : -170.9797073 Eh change -0.7164584E-04 Eh gradient norm : 0.0014992 Eh/α predicted -0.3002780E-04 ( -58.09%) displ. norm : 0.3770795 α lambda -0.5052923E-04 maximum displ.: 0.2744084 α in ANC's #1, #4, #17, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -172.9635196 -0.172964E+03 0.248E-02 0.94 0.0 T 2 -172.9635195 0.137969E-06 0.243E-02 0.94 1.0 T 3 -172.9635218 -0.231589E-05 0.168E-02 0.94 1.0 T 4 -172.9635220 -0.138140E-06 0.107E-02 0.94 1.0 T 5 -172.9635230 -0.108674E-05 0.349E-03 0.94 2.5 T 6 -172.9635231 -0.570407E-07 0.201E-03 0.94 4.4 T 7 -172.9635232 -0.566128E-07 0.718E-04 0.94 12.4 T 8 -172.9635232 0.251308E-08 0.604E-04 0.94 14.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9797745 Eh change -0.6718081E-04 Eh gradient norm : 0.0016488 Eh/α predicted -0.2686376E-04 ( -60.01%) displ. norm : 0.4429823 α lambda -0.6258402E-04 maximum displ.: 0.3281133 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -172.9633658 -0.172963E+03 0.312E-02 0.94 0.0 T 2 -172.9633625 0.335202E-05 0.402E-02 0.94 1.0 T 3 -172.9633712 -0.876345E-05 0.186E-02 0.94 1.0 T 4 -172.9633706 0.603134E-06 0.164E-02 0.94 1.0 T 5 -172.9633723 -0.163660E-05 0.520E-03 0.94 1.7 T 6 -172.9633725 -0.216697E-06 0.195E-03 0.94 4.6 T 7 -172.9633725 -0.466007E-07 0.106E-03 0.94 8.4 T 8 -172.9633725 0.703665E-09 0.821E-04 0.94 10.8 T 9 -172.9633726 -0.110421E-07 0.424E-04 0.94 20.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.070 sec * total energy : -170.9798607 Eh change -0.8622050E-04 Eh gradient norm : 0.0016945 Eh/α predicted -0.3402485E-04 ( -60.54%) displ. norm : 0.4653330 α lambda -0.7249261E-04 maximum displ.: 0.3491480 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -172.9628962 -0.172963E+03 0.357E-02 0.94 0.0 T 2 -172.9628937 0.252678E-05 0.459E-02 0.94 1.0 T 3 -172.9629050 -0.112910E-04 0.189E-02 0.94 1.0 T 4 -172.9629042 0.845855E-06 0.132E-02 0.93 1.0 T 5 -172.9629062 -0.204952E-05 0.438E-03 0.94 2.0 T 6 -172.9629063 -0.146504E-06 0.305E-03 0.94 2.9 T 7 -172.9629064 -0.792388E-07 0.145E-03 0.94 6.1 T 8 -172.9629064 0.734565E-08 0.106E-03 0.94 8.3 T 9 -172.9629064 -0.208952E-07 0.626E-04 0.94 14.2 T 10 -172.9629064 -0.275838E-08 0.236E-04 0.94 37.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.070 sec * total energy : -170.9799647 Eh change -0.1039807E-03 Eh gradient norm : 0.0023794 Eh/α predicted -0.3973633E-04 ( -61.78%) displ. norm : 0.4147438 α lambda -0.1116721E-03 maximum displ.: 0.3151959 α in ANC's #1, #4, #8, ... * RMSD in coord.: 0.6094798 α energy gain -0.1185955E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9708737405922350E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010018 0.010084 0.010123 0.010171 0.010227 0.010313 0.010405 0.010441 0.010480 0.010727 0.010804 Highest eigenvalues 2.092863 2.121303 2.180450 2.457668 2.483500 2.516716 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -172.9624409 -0.172962E+03 0.385E-02 0.93 0.0 T 2 -172.9624351 0.574471E-05 0.563E-02 0.93 1.0 T 3 -172.9624521 -0.169653E-04 0.176E-02 0.93 1.0 T 4 -172.9624511 0.103628E-05 0.142E-02 0.93 1.0 T 5 -172.9624531 -0.207353E-05 0.390E-03 0.93 2.3 T 6 -172.9624533 -0.137877E-06 0.238E-03 0.93 3.7 T 7 -172.9624533 -0.634096E-07 0.146E-03 0.93 6.1 T 8 -172.9624533 -0.754983E-08 0.768E-04 0.93 11.6 T 9 -172.9624533 -0.975416E-08 0.661E-04 0.93 13.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9800782 Eh change -0.1135339E-03 Eh gradient norm : 0.0035183 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0410424 α lambda -0.3729460E-04 maximum displ.: 0.0253966 α in ANC's #1, #10, #36, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -172.9626774 -0.172963E+03 0.695E-03 0.93 0.0 T 2 -172.9626771 0.281358E-06 0.122E-02 0.93 1.0 T 3 -172.9626778 -0.689470E-06 0.308E-03 0.93 2.9 T 4 -172.9626777 0.116777E-06 0.296E-03 0.93 3.0 T 5 -172.9626778 -0.146841E-06 0.106E-03 0.93 8.4 T 6 -172.9626778 -0.402466E-08 0.536E-04 0.93 16.5 T 7 -172.9626778 -0.714951E-08 0.212E-04 0.93 41.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9801117 Eh change -0.3349729E-04 Eh gradient norm : 0.0027024 Eh/α predicted -0.1917745E-04 ( -42.75%) displ. norm : 0.1676312 α lambda -0.1222973E-03 maximum displ.: 0.1038449 α in ANC's #1, #10, #27, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -172.9627268 -0.172963E+03 0.312E-02 0.94 0.0 T 2 -172.9627186 0.826964E-05 0.628E-02 0.93 1.0 T 3 -172.9627332 -0.146022E-04 0.113E-02 0.93 1.0 T 4 -172.9627326 0.571367E-06 0.995E-03 0.93 1.0 T 5 -172.9627334 -0.815915E-06 0.526E-03 0.93 1.7 T 6 -172.9627335 -0.131051E-06 0.150E-03 0.93 5.9 T 7 -172.9627336 -0.925631E-07 0.880E-04 0.93 10.1 T 8 -172.9627336 -0.259164E-07 0.561E-04 0.93 15.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9802008 Eh change -0.8902339E-04 Eh gradient norm : 0.0029825 Eh/α predicted -0.6286875E-04 ( -29.38%) displ. norm : 0.2032929 α lambda -0.1030368E-03 maximum displ.: 0.1338621 α in ANC's #1, #10, #9, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -172.9619441 -0.172962E+03 0.406E-02 0.94 0.0 T 2 -172.9619300 0.141347E-04 0.829E-02 0.94 1.0 T 3 -172.9619551 -0.251352E-04 0.139E-02 0.93 1.0 T 4 -172.9619547 0.455914E-06 0.145E-02 0.94 1.0 T 5 -172.9619555 -0.870331E-06 0.583E-03 0.93 1.5 T 6 -172.9619558 -0.252305E-06 0.242E-03 0.94 3.7 T 7 -172.9619558 -0.385624E-07 0.112E-03 0.93 8.0 T 8 -172.9619558 -0.796325E-08 0.706E-04 0.94 12.6 T 9 -172.9619558 -0.210781E-08 0.567E-04 0.94 15.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.070 sec * total energy : -170.9802892 Eh change -0.8841318E-04 Eh gradient norm : 0.0042397 Eh/α predicted -0.5369290E-04 ( -39.27%) displ. norm : 0.4372137 α lambda -0.2365750E-03 maximum displ.: 0.2959782 α in ANC's #1, #10, #9, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -172.9592992 -0.172959E+03 0.102E-01 0.94 0.0 T 2 -172.9591980 0.101191E-03 0.213E-01 0.94 1.0 T 3 -172.9593724 -0.174392E-03 0.325E-02 0.94 1.0 T 4 -172.9593687 0.373497E-05 0.372E-02 0.93 1.0 T 5 -172.9593754 -0.669397E-05 0.121E-02 0.94 1.0 T 6 -172.9593761 -0.749180E-06 0.787E-03 0.94 1.1 T 7 -172.9593767 -0.524264E-06 0.256E-03 0.94 3.5 T 8 -172.9593767 -0.245255E-07 0.218E-03 0.94 4.1 T 9 -172.9593767 -0.377904E-07 0.123E-03 0.94 7.2 T 10 -172.9593767 -0.100545E-07 0.603E-04 0.94 14.7 T 11 -172.9593767 0.619934E-08 0.437E-04 0.94 20.3 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.070 sec * total energy : -170.9805297 Eh change -0.2405027E-03 Eh gradient norm : 0.0074775 Eh/α predicted -0.1409107E-03 ( -41.41%) displ. norm : 0.3828013 α lambda -0.2896775E-03 maximum displ.: 0.2677448 α in ANC's #1, #10, #9, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -172.9570721 -0.172957E+03 0.981E-02 0.94 0.0 T 2 -172.9569807 0.914030E-04 0.202E-01 0.94 1.0 T 3 -172.9571458 -0.165038E-03 0.311E-02 0.93 1.0 T 4 -172.9571414 0.433838E-05 0.364E-02 0.93 1.0 T 5 -172.9571488 -0.740501E-05 0.110E-02 0.93 1.0 T 6 -172.9571493 -0.454975E-06 0.802E-03 0.94 1.1 T 7 -172.9571500 -0.725628E-06 0.259E-03 0.93 3.4 T 8 -172.9571500 -0.114518E-07 0.240E-03 0.93 3.7 T 9 -172.9571501 -0.568781E-07 0.115E-03 0.93 7.7 T 10 -172.9571501 -0.625593E-08 0.643E-04 0.93 13.8 T 11 -172.9571501 0.565890E-08 0.450E-04 0.93 19.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -170.9808629 Eh change -0.3332320E-03 Eh gradient norm : 0.0117703 Eh/α predicted -0.1660665E-03 ( -50.16%) displ. norm : 0.3792740 α lambda -0.4661276E-03 maximum displ.: 0.2712106 α in ANC's #1, #9, #10, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -172.9554095 -0.172955E+03 0.102E-01 0.93 0.0 T 2 -172.9553161 0.933349E-04 0.207E-01 0.94 1.0 T 3 -172.9554978 -0.181653E-03 0.326E-02 0.93 1.0 T 4 -172.9554920 0.582402E-05 0.385E-02 0.93 1.0 T 5 -172.9555015 -0.948376E-05 0.116E-02 0.93 1.0 T 6 -172.9555018 -0.395291E-06 0.870E-03 0.93 1.0 T 7 -172.9555029 -0.104476E-05 0.294E-03 0.93 3.0 T 8 -172.9555029 -0.214681E-08 0.285E-03 0.93 3.1 T 9 -172.9555030 -0.867253E-07 0.126E-03 0.93 7.0 T 10 -172.9555030 -0.817300E-08 0.719E-04 0.93 12.3 T 11 -172.9555030 0.692367E-08 0.499E-04 0.93 17.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -170.9813909 Eh change -0.5279881E-03 Eh gradient norm : 0.0166505 Eh/α predicted -0.2666277E-03 ( -49.50%) displ. norm : 0.3605659 α lambda -0.6990758E-03 maximum displ.: 0.2635860 α in ANC's #1, #9, #10, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -172.9548044 -0.172955E+03 0.938E-02 0.93 0.0 T 2 -172.9547381 0.663198E-04 0.183E-01 0.93 1.0 T 3 -172.9548949 -0.156753E-03 0.315E-02 0.93 1.0 T 4 -172.9548867 0.817004E-05 0.372E-02 0.93 1.0 T 5 -172.9548986 -0.118599E-04 0.114E-02 0.93 1.0 T 6 -172.9548987 -0.184573E-06 0.869E-03 0.93 1.0 T 7 -172.9549001 -0.137627E-05 0.326E-03 0.93 2.7 T 8 -172.9549001 0.342095E-08 0.316E-03 0.93 2.8 T 9 -172.9549002 -0.104385E-06 0.138E-03 0.93 6.4 T 10 -172.9549002 -0.166227E-07 0.722E-04 0.93 12.3 T 11 -172.9549002 0.979546E-08 0.522E-04 0.93 17.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -170.9821442 Eh change -0.7533320E-03 Eh gradient norm : 0.0210512 Eh/α predicted -0.3949805E-03 ( -47.57%) displ. norm : 0.2984029 α lambda -0.8882363E-03 maximum displ.: 0.2255984 α in ANC's #1, #9, #10, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -172.9559744 -0.172956E+03 0.699E-02 0.93 0.0 T 2 -172.9559493 0.251525E-04 0.127E-01 0.93 1.0 T 3 -172.9560436 -0.943749E-04 0.255E-02 0.93 1.0 T 4 -172.9560342 0.948054E-05 0.259E-02 0.93 1.0 T 5 -172.9560465 -0.123624E-04 0.973E-03 0.93 1.0 T 6 -172.9560463 0.174110E-06 0.770E-03 0.93 1.2 T 7 -172.9560475 -0.115876E-05 0.326E-03 0.93 2.7 T 8 -172.9560475 -0.256447E-07 0.309E-03 0.93 2.9 T 9 -172.9560476 -0.909953E-07 0.139E-03 0.93 6.4 T 10 -172.9560477 -0.283027E-07 0.561E-04 0.93 15.8 T 11 -172.9560476 0.941299E-09 0.394E-04 0.93 22.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -170.9830536 Eh change -0.9093599E-03 Eh gradient norm : 0.0234216 Eh/α predicted -0.4836648E-03 ( -46.81%) displ. norm : 0.2149566 α lambda -0.9632210E-03 maximum displ.: 0.1677869 α in ANC's #1, #9, #10, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -172.9585892 -0.172959E+03 0.448E-02 0.93 0.0 T 2 -172.9585829 0.630513E-05 0.737E-02 0.93 1.0 T 3 -172.9586335 -0.505814E-04 0.181E-02 0.93 1.0 T 4 -172.9586265 0.699656E-05 0.175E-02 0.93 1.0 T 5 -172.9586353 -0.879539E-05 0.784E-03 0.93 1.1 T 6 -172.9586355 -0.239906E-06 0.525E-03 0.93 1.7 T 7 -172.9586359 -0.310802E-06 0.301E-03 0.93 3.0 T 8 -172.9586360 -0.135250E-06 0.274E-03 0.93 3.2 T 9 -172.9586360 -0.573019E-07 0.121E-03 0.93 7.3 T 10 -172.9586361 -0.354113E-07 0.449E-04 0.93 19.7 T 11 -172.9586361 -0.246055E-08 0.450E-04 0.93 19.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -170.9840150 Eh change -0.9613889E-03 Eh gradient norm : 0.0235267 Eh/α predicted -0.5038692E-03 ( -47.59%) displ. norm : 0.7819808 α lambda -0.8645374E-02 maximum displ.: 0.3845015 α in ANC's #1, #25, #33, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -173.0057756 -0.173006E+03 0.256E-01 0.93 0.0 T 2 -173.0052994 0.476259E-03 0.444E-01 0.91 1.0 T 3 -173.0070565 -0.175712E-02 0.102E-01 0.92 1.0 T 4 -173.0069943 0.622041E-04 0.137E-01 0.92 1.0 T 5 -173.0070966 -0.102368E-03 0.523E-02 0.92 1.0 T 6 -173.0071334 -0.367808E-04 0.205E-02 0.92 1.0 T 7 -173.0071375 -0.412157E-05 0.179E-02 0.92 1.0 T 8 -173.0071383 -0.772958E-06 0.113E-02 0.92 1.0 T 9 -173.0071405 -0.214992E-05 0.629E-03 0.92 1.4 T 10 -173.0071411 -0.678383E-06 0.283E-03 0.92 3.1 T 11 -173.0071411 0.838002E-07 0.184E-03 0.92 4.8 T 12 -173.0071412 -0.179475E-06 0.558E-04 0.92 15.9 T 13 -173.0071412 -0.287642E-08 0.473E-04 0.92 18.8 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.070 sec * total energy : -170.9860925 Eh change -0.2077547E-02 Eh gradient norm : 0.0594020 Eh/α predicted -0.6966034E-02 ( 235.30%) displ. norm : 0.1663627 α lambda -0.5767555E-02 maximum displ.: 0.0530776 α in ANC's #1, #254, #292, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -172.9823776 -0.172982E+03 0.114E-01 0.94 0.0 T 2 -172.9822235 0.154117E-03 0.209E-01 0.95 1.0 T 3 -172.9825223 -0.298782E-03 0.370E-02 0.94 1.0 T 4 -172.9825103 0.119862E-04 0.377E-02 0.95 1.0 T 5 -172.9825259 -0.156469E-04 0.179E-02 0.95 1.0 T 6 -172.9825289 -0.297597E-05 0.739E-03 0.95 1.2 T 7 -172.9825296 -0.688963E-06 0.562E-03 0.95 1.6 T 8 -172.9825297 -0.598684E-07 0.307E-03 0.95 2.9 T 9 -172.9825298 -0.122558E-06 0.188E-03 0.95 4.7 T 10 -172.9825298 -0.527234E-07 0.641E-04 0.95 13.8 T 11 -172.9825298 0.272135E-08 0.476E-04 0.95 18.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -170.9881162 Eh change -0.2023634E-02 Eh gradient norm : 0.0238352 Eh/α predicted -0.2963603E-02 ( 46.45%) displ. norm : 0.4074220 α lambda -0.1895687E-02 maximum displ.: 0.2477318 α in ANC's #1, #36, #9, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -172.9639813 -0.172964E+03 0.113E-01 0.94 0.0 T 2 -172.9640333 -0.520314E-04 0.197E-01 0.95 1.0 T 3 -172.9642094 -0.176075E-03 0.509E-02 0.95 1.0 T 4 -172.9642065 0.290695E-05 0.377E-02 0.94 1.0 T 5 -172.9642194 -0.129296E-04 0.274E-02 0.95 1.0 T 6 -172.9642258 -0.640459E-05 0.666E-03 0.95 1.3 T 7 -172.9642268 -0.953653E-06 0.414E-03 0.95 2.1 T 8 -172.9642270 -0.235065E-06 0.225E-03 0.95 3.9 T 9 -172.9642270 -0.161764E-07 0.150E-03 0.95 5.9 T 10 -172.9642271 -0.453597E-07 0.765E-04 0.95 11.6 T 11 -172.9642271 -0.101673E-08 0.458E-04 0.95 19.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.070 sec * total energy : -170.9882490 Eh change -0.1328439E-03 Eh gradient norm : 0.0310004 Eh/α predicted -0.1105175E-02 ( 731.94%) displ. norm : 0.3258478 α lambda -0.1994281E-02 maximum displ.: 0.1069368 α in ANC's #34, #27, #10, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -172.9765607 -0.172977E+03 0.759E-02 0.94 0.0 T 2 -172.9766106 -0.499187E-04 0.122E-01 0.94 1.0 T 3 -172.9767184 -0.107783E-03 0.367E-02 0.94 1.0 T 4 -172.9767231 -0.465624E-05 0.321E-02 0.94 1.0 T 5 -172.9767255 -0.239970E-05 0.178E-02 0.94 1.0 T 6 -172.9767275 -0.207562E-05 0.649E-03 0.94 1.4 T 7 -172.9767279 -0.318369E-06 0.371E-03 0.94 2.4 T 8 -172.9767279 -0.814663E-07 0.155E-03 0.94 5.7 T 9 -172.9767280 -0.130824E-07 0.101E-03 0.94 8.8 T 10 -172.9767280 -0.256452E-07 0.456E-04 0.94 19.5 T 11 -172.9767280 0.192705E-08 0.250E-04 0.94 35.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -170.9894461 Eh change -0.1197066E-02 Eh gradient norm : 0.0109357 Eh/α predicted -0.1103030E-02 ( -7.86%) displ. norm : 0.2415752 α lambda -0.6383820E-03 maximum displ.: 0.0809933 α in ANC's #33, #34, #11, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -172.9800778 -0.172980E+03 0.459E-02 0.94 0.0 T 2 -172.9800784 -0.582431E-06 0.595E-02 0.94 1.0 T 3 -172.9801085 -0.300912E-04 0.233E-02 0.95 1.0 T 4 -172.9801083 0.141578E-06 0.190E-02 0.94 1.0 T 5 -172.9801102 -0.186514E-05 0.137E-02 0.94 1.0 T 6 -172.9801114 -0.120013E-05 0.342E-03 0.94 2.6 T 7 -172.9801115 -0.126511E-06 0.234E-03 0.95 3.8 T 8 -172.9801115 -0.198170E-07 0.975E-04 0.94 9.1 T 9 -172.9801116 -0.240948E-07 0.592E-04 0.95 15.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9898648 Eh change -0.4186771E-03 Eh gradient norm : 0.0073505 Eh/α predicted -0.3378272E-03 ( -19.31%) displ. norm : 0.3081956 α lambda -0.5522658E-03 maximum displ.: 0.1067010 α in ANC's #33, #34, #11, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -172.9790360 -0.172979E+03 0.537E-02 0.94 0.0 T 2 -172.9790406 -0.458723E-05 0.637E-02 0.94 1.0 T 3 -172.9790702 -0.295894E-04 0.318E-02 0.94 1.0 T 4 -172.9790686 0.164598E-05 0.195E-02 0.94 1.0 T 5 -172.9790730 -0.442887E-05 0.117E-02 0.94 1.0 T 6 -172.9790742 -0.118265E-05 0.255E-03 0.94 3.5 T 7 -172.9790743 -0.694912E-07 0.193E-03 0.94 4.6 T 8 -172.9790743 -0.541849E-07 0.886E-04 0.94 10.0 T 9 -172.9790743 0.778073E-08 0.621E-04 0.94 14.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9902561 Eh change -0.3913941E-03 Eh gradient norm : 0.0058934 Eh/α predicted -0.3023613E-03 ( -22.75%) displ. norm : 0.3080346 α lambda -0.4205964E-03 maximum displ.: 0.1146448 α in ANC's #1, #11, #33, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -172.9773829 -0.172977E+03 0.492E-02 0.94 0.0 T 2 -172.9773845 -0.155548E-05 0.561E-02 0.94 1.0 T 3 -172.9774029 -0.184717E-04 0.300E-02 0.94 1.0 T 4 -172.9773992 0.373580E-05 0.215E-02 0.94 1.0 T 5 -172.9774047 -0.552582E-05 0.105E-02 0.94 1.0 T 6 -172.9774056 -0.898366E-06 0.340E-03 0.94 2.6 T 7 -172.9774057 -0.122783E-06 0.201E-03 0.94 4.4 T 8 -172.9774058 -0.187661E-07 0.775E-04 0.94 11.4 T 9 -172.9774058 -0.145047E-07 0.644E-04 0.94 13.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9905522 Eh change -0.2960751E-03 Eh gradient norm : 0.0074157 Eh/α predicted -0.2302542E-03 ( -22.23%) displ. norm : 0.2608923 α lambda -0.2981504E-03 maximum displ.: 0.1194162 α in ANC's #1, #11, #13, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -172.9775281 -0.172978E+03 0.340E-02 0.93 0.0 T 2 -172.9775290 -0.848739E-06 0.360E-02 0.93 1.0 T 3 -172.9775337 -0.471802E-05 0.238E-02 0.93 1.0 T 4 -172.9775323 0.145250E-05 0.150E-02 0.93 1.0 T 5 -172.9775350 -0.272987E-05 0.518E-03 0.93 1.7 T 6 -172.9775353 -0.350282E-06 0.204E-03 0.93 4.4 T 7 -172.9775354 -0.467864E-07 0.118E-03 0.93 7.5 T 8 -172.9775354 -0.665551E-09 0.400E-04 0.93 22.2 T 9 -172.9775354 -0.343761E-08 0.302E-04 0.93 29.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.070 sec * total energy : -170.9907640 Eh change -0.2118072E-03 Eh gradient norm : 0.0063798 Eh/α predicted -0.1592222E-03 ( -24.83%) displ. norm : 0.2253439 α lambda -0.1935404E-03 maximum displ.: 0.0969173 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -172.9791230 -0.172979E+03 0.270E-02 0.93 0.0 T 2 -172.9791239 -0.860056E-06 0.254E-02 0.93 1.0 T 3 -172.9791260 -0.216717E-05 0.200E-02 0.93 1.0 T 4 -172.9791253 0.756928E-06 0.122E-02 0.93 1.0 T 5 -172.9791269 -0.164712E-05 0.470E-03 0.93 1.9 T 6 -172.9791272 -0.276742E-06 0.762E-04 0.93 11.7 T 7 -172.9791272 -0.939281E-09 0.747E-04 0.93 11.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9909013 Eh change -0.1373168E-03 Eh gradient norm : 0.0045823 Eh/α predicted -0.1016878E-03 ( -25.95%) displ. norm : 0.2211310 α lambda -0.1316375E-03 maximum displ.: 0.0998927 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -172.9804368 -0.172980E+03 0.237E-02 0.92 0.0 T 2 -172.9804369 -0.152618E-06 0.219E-02 0.93 1.0 T 3 -172.9804375 -0.583864E-06 0.194E-02 0.93 1.0 T 4 -172.9804381 -0.548884E-06 0.680E-03 0.93 1.3 T 5 -172.9804386 -0.539901E-06 0.359E-03 0.93 2.5 T 6 -172.9804387 -0.110589E-06 0.643E-04 0.93 13.8 T 7 -172.9804387 -0.117916E-08 0.576E-04 0.93 15.4 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9910030 Eh change -0.1016351E-03 Eh gradient norm : 0.0036589 Eh/α predicted -0.6903819E-04 ( -32.07%) displ. norm : 0.2771453 α lambda -0.1502668E-03 maximum displ.: 0.1196544 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -172.9813335 -0.172981E+03 0.278E-02 0.93 0.0 T 2 -172.9813337 -0.153077E-06 0.240E-02 0.93 1.0 T 3 -172.9813339 -0.283086E-06 0.222E-02 0.92 1.0 T 4 -172.9813356 -0.167466E-05 0.684E-03 0.93 1.3 T 5 -172.9813362 -0.611856E-06 0.423E-03 0.93 2.1 T 6 -172.9813363 -0.108908E-06 0.120E-03 0.93 7.4 T 7 -172.9813363 -0.873987E-08 0.892E-04 0.93 9.9 T 8 -172.9813363 -0.674171E-08 0.355E-04 0.93 25.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9911204 Eh change -0.1174470E-03 Eh gradient norm : 0.0034137 Eh/α predicted -0.8090565E-04 ( -31.11%) displ. norm : 0.3230839 α lambda -0.1600441E-03 maximum displ.: 0.1486821 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -172.9813315 -0.172981E+03 0.314E-02 0.93 0.0 T 2 -172.9813318 -0.284488E-06 0.274E-02 0.93 1.0 T 3 -172.9813331 -0.130785E-05 0.214E-02 0.93 1.0 T 4 -172.9813340 -0.871840E-06 0.121E-02 0.93 1.0 T 5 -172.9813351 -0.116650E-05 0.246E-03 0.93 3.6 T 6 -172.9813353 -0.137405E-06 0.171E-03 0.93 5.2 T 7 -172.9813353 -0.231296E-07 0.119E-03 0.93 7.4 T 8 -172.9813353 -0.580599E-08 0.474E-04 0.93 18.7 T 9 -172.9813353 -0.274869E-08 0.392E-04 0.93 22.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9912430 Eh change -0.1226054E-03 Eh gradient norm : 0.0038051 Eh/α predicted -0.8837527E-04 ( -27.92%) displ. norm : 0.3137677 α lambda -0.1405441E-03 maximum displ.: 0.1502077 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -172.9807817 -0.172981E+03 0.277E-02 0.94 0.0 T 2 -172.9807823 -0.581616E-06 0.249E-02 0.94 1.0 T 3 -172.9807837 -0.142901E-05 0.214E-02 0.94 1.0 T 4 -172.9807843 -0.575176E-06 0.839E-03 0.94 1.1 T 5 -172.9807854 -0.115962E-05 0.507E-03 0.94 1.7 T 6 -172.9807856 -0.142807E-06 0.138E-03 0.94 6.4 T 7 -172.9807856 -0.130460E-07 0.108E-03 0.94 8.2 T 8 -172.9807856 -0.348945E-08 0.390E-04 0.94 22.8 T 9 -172.9807856 -0.436984E-09 0.359E-04 0.94 24.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.070 sec * total energy : -170.9913477 Eh change -0.1046448E-03 Eh gradient norm : 0.0037790 Eh/α predicted -0.7719289E-04 ( -26.23%) displ. norm : 0.2829850 α lambda -0.1079366E-03 maximum displ.: 0.1505615 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -172.9802177 -0.172980E+03 0.246E-02 0.94 0.0 T 2 -172.9802183 -0.671862E-06 0.239E-02 0.94 1.0 T 3 -172.9802199 -0.155733E-05 0.186E-02 0.94 1.0 T 4 -172.9802198 0.119288E-06 0.104E-02 0.94 1.0 T 5 -172.9802208 -0.103334E-05 0.422E-03 0.94 2.1 T 6 -172.9802210 -0.168350E-06 0.114E-03 0.94 7.8 T 7 -172.9802210 -0.120553E-07 0.847E-04 0.94 10.5 T 8 -172.9802210 -0.302026E-08 0.384E-04 0.94 23.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9914271 Eh change -0.7937954E-04 Eh gradient norm : 0.0033792 Eh/α predicted -0.5829494E-04 ( -26.56%) displ. norm : 0.2387483 α lambda -0.8876784E-04 maximum displ.: 0.1419933 α in ANC's #1, #11, #5, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -172.9804918 -0.172980E+03 0.197E-02 0.95 0.0 T 2 -172.9804917 0.820140E-07 0.236E-02 0.95 1.0 T 3 -172.9804940 -0.231319E-05 0.129E-02 0.95 1.0 T 4 -172.9804937 0.359516E-06 0.667E-03 0.95 1.3 T 5 -172.9804943 -0.681229E-06 0.501E-03 0.95 1.8 T 6 -172.9804945 -0.175619E-06 0.768E-04 0.95 11.5 T 7 -172.9804945 -0.412430E-08 0.701E-04 0.95 12.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -170.9914947 Eh change -0.6761383E-04 Eh gradient norm : 0.0026450 Eh/α predicted -0.4691660E-04 ( -30.61%) displ. norm : 0.2602489 α lambda -0.9352590E-04 maximum displ.: 0.1643164 α in ANC's #1, #11, #5, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -172.9799385 -0.172980E+03 0.232E-02 0.95 0.0 T 2 -172.9799370 0.142016E-05 0.292E-02 0.95 1.0 T 3 -172.9799406 -0.351425E-05 0.151E-02 0.95 1.0 T 4 -172.9799404 0.175833E-06 0.902E-03 0.95 1.0 T 5 -172.9799411 -0.767772E-06 0.405E-03 0.95 2.2 T 6 -172.9799413 -0.127875E-06 0.127E-03 0.95 7.0 T 7 -172.9799413 -0.582628E-08 0.760E-04 0.95 11.7 T 8 -172.9799413 -0.450802E-08 0.252E-04 0.95 35.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.070 sec * total energy : -170.9915671 Eh change -0.7238766E-04 Eh gradient norm : 0.0030118 Eh/α predicted -0.4993416E-04 ( -31.02%) displ. norm : 0.2938127 α lambda -0.1135627E-03 maximum displ.: 0.1931237 α in ANC's #1, #5, #12, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -172.9816844 -0.172982E+03 0.262E-02 0.96 0.0 T 2 -172.9816828 0.161158E-05 0.362E-02 0.95 1.0 T 3 -172.9816878 -0.497878E-05 0.158E-02 0.96 1.0 T 4 -172.9816877 0.875132E-07 0.897E-03 0.96 1.0 T 5 -172.9816884 -0.706113E-06 0.407E-03 0.95 2.2 T 6 -172.9816885 -0.126802E-06 0.160E-03 0.95 5.6 T 7 -172.9816886 -0.143517E-07 0.788E-04 0.95 11.3 T 8 -172.9816886 -0.445431E-08 0.322E-04 0.95 27.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9916410 Eh change -0.7391050E-04 Eh gradient norm : 0.0052295 Eh/α predicted -0.6168750E-04 ( -16.54%) displ. norm : 0.3037229 α lambda -0.1174459E-03 maximum displ.: 0.2042267 α in ANC's #1, #5, #12, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -172.9803960 -0.172980E+03 0.271E-02 0.95 0.0 T 2 -172.9803953 0.643084E-06 0.303E-02 0.95 1.0 T 3 -172.9804003 -0.495790E-05 0.176E-02 0.95 1.0 T 4 -172.9804002 0.788596E-07 0.134E-02 0.95 1.0 T 5 -172.9804013 -0.114158E-05 0.514E-03 0.95 1.7 T 6 -172.9804016 -0.242523E-06 0.222E-03 0.95 4.0 T 7 -172.9804016 -0.178033E-07 0.667E-04 0.95 13.3 T 8 -172.9804016 -0.432425E-08 0.290E-04 0.95 30.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.070 sec * total energy : -170.9917234 Eh change -0.8239310E-04 Eh gradient norm : 0.0044120 Eh/α predicted -0.6414490E-04 ( -22.15%) displ. norm : 0.2803446 α lambda -0.1033136E-03 maximum displ.: 0.1921810 α in ANC's #1, #5, #12, ... * RMSD in coord.: 0.4886809 α energy gain -0.1175865E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9612627555451874E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010010 0.010070 0.010116 0.010151 0.010195 0.010278 0.010314 0.010402 0.010449 0.010663 0.010771 Highest eigenvalues 1.978518 2.146000 2.185182 2.393689 2.500221 2.514072 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -172.9801270 -0.172980E+03 0.241E-02 0.95 0.0 T 2 -172.9801254 0.159218E-05 0.283E-02 0.95 1.0 T 3 -172.9801293 -0.386352E-05 0.150E-02 0.95 1.0 T 4 -172.9801287 0.543095E-06 0.138E-02 0.95 1.0 T 5 -172.9801299 -0.116676E-05 0.235E-03 0.95 3.8 T 6 -172.9801301 -0.217155E-06 0.114E-03 0.95 7.8 T 7 -172.9801301 -0.978301E-08 0.663E-04 0.95 13.4 T 8 -172.9801301 -0.212810E-08 0.281E-04 0.95 31.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9918121 Eh change -0.8869218E-04 Eh gradient norm : 0.0039496 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0514892 α lambda -0.5442123E-04 maximum displ.: 0.0237226 α in ANC's #1, #13, #11, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -172.9812141 -0.172981E+03 0.813E-03 0.95 0.0 T 2 -172.9812142 -0.820795E-07 0.949E-03 0.95 1.0 T 3 -172.9812146 -0.407964E-06 0.438E-03 0.95 2.0 T 4 -172.9812145 0.640184E-07 0.464E-03 0.95 1.9 T 5 -172.9812146 -0.116197E-06 0.968E-04 0.95 9.2 T 6 -172.9812147 -0.191383E-07 0.607E-04 0.95 14.6 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.070 sec * total energy : -170.9918600 Eh change -0.4797249E-04 Eh gradient norm : 0.0024154 Eh/α predicted -0.2933633E-04 ( -38.85%) displ. norm : 0.1622848 α lambda -0.1199242E-03 maximum displ.: 0.0780453 α in ANC's #1, #13, #11, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -172.9827760 -0.172983E+03 0.229E-02 0.94 0.0 T 2 -172.9827766 -0.599636E-06 0.300E-02 0.95 1.0 T 3 -172.9827804 -0.381387E-05 0.135E-02 0.94 1.0 T 4 -172.9827802 0.273088E-06 0.113E-02 0.94 1.0 T 5 -172.9827809 -0.696950E-06 0.440E-03 0.95 2.0 T 6 -172.9827811 -0.235777E-06 0.156E-03 0.95 5.7 T 7 -172.9827811 -0.141345E-07 0.917E-04 0.94 9.7 T 8 -172.9827811 -0.372140E-08 0.261E-04 0.95 34.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9919377 Eh change -0.7767018E-04 Eh gradient norm : 0.0021551 Eh/α predicted -0.6154261E-04 ( -20.76%) displ. norm : 0.1343591 α lambda -0.5357165E-04 maximum displ.: 0.0710440 α in ANC's #1, #13, #11, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -172.9826217 -0.172983E+03 0.171E-02 0.94 0.0 T 2 -172.9826215 0.233933E-06 0.220E-02 0.94 1.0 T 3 -172.9826236 -0.211938E-05 0.105E-02 0.94 1.0 T 4 -172.9826235 0.960904E-07 0.817E-03 0.94 1.1 T 5 -172.9826239 -0.382512E-06 0.300E-03 0.94 3.0 T 6 -172.9826240 -0.969954E-07 0.108E-03 0.94 8.2 T 7 -172.9826240 -0.347632E-08 0.606E-04 0.94 14.6 T 8 -172.9826240 -0.287318E-08 0.156E-04 0.94 56.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9919805 Eh change -0.4284402E-04 Eh gradient norm : 0.0027418 Eh/α predicted -0.2727121E-04 ( -36.35%) displ. norm : 0.2178909 α lambda -0.8070501E-04 maximum displ.: 0.1163097 α in ANC's #1, #13, #5, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -172.9817254 -0.172982E+03 0.254E-02 0.94 0.0 T 2 -172.9817266 -0.128910E-05 0.231E-02 0.94 1.0 T 3 -172.9817275 -0.848772E-06 0.211E-02 0.94 1.0 T 4 -172.9817283 -0.781835E-06 0.871E-03 0.94 1.0 T 5 -172.9817291 -0.826826E-06 0.542E-03 0.94 1.6 T 6 -172.9817293 -0.197448E-06 0.102E-03 0.94 8.7 T 7 -172.9817293 -0.194092E-08 0.804E-04 0.94 11.0 T 8 -172.9817293 -0.402073E-08 0.246E-04 0.94 36.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9920468 Eh change -0.6630923E-04 Eh gradient norm : 0.0035807 Eh/α predicted -0.4227342E-04 ( -36.25%) displ. norm : 0.3056515 α lambda -0.1066477E-03 maximum displ.: 0.1662662 α in ANC's #1, #13, #5, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -172.9803867 -0.172980E+03 0.343E-02 0.93 0.0 T 2 -172.9803891 -0.243716E-05 0.247E-02 0.93 1.0 T 3 -172.9803855 0.361800E-05 0.324E-02 0.93 1.0 T 4 -172.9803906 -0.507596E-05 0.866E-03 0.93 1.0 T 5 -172.9803918 -0.116898E-05 0.765E-03 0.93 1.2 T 6 -172.9803920 -0.263637E-06 0.876E-04 0.93 10.1 T 7 -172.9803920 -0.419664E-08 0.749E-04 0.93 11.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9921312 Eh change -0.8431752E-04 Eh gradient norm : 0.0048923 Eh/α predicted -0.5830619E-04 ( -30.85%) displ. norm : 0.3090408 α lambda -0.1049648E-03 maximum displ.: 0.1740136 α in ANC's #1, #13, #5, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -172.9796468 -0.172980E+03 0.335E-02 0.93 0.0 T 2 -172.9796474 -0.601223E-06 0.264E-02 0.93 1.0 T 3 -172.9796461 0.124137E-05 0.290E-02 0.93 1.0 T 4 -172.9796491 -0.292277E-05 0.875E-03 0.93 1.0 T 5 -172.9796500 -0.942592E-06 0.471E-03 0.93 1.9 T 6 -172.9796502 -0.161255E-06 0.964E-04 0.93 9.2 T 7 -172.9796502 -0.296379E-08 0.998E-04 0.93 8.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.071 sec * total energy : -170.9922180 Eh change -0.8680482E-04 Eh gradient norm : 0.0052315 Eh/α predicted -0.5750074E-04 ( -33.76%) displ. norm : 0.3462550 α lambda -0.1339244E-03 maximum displ.: 0.2016357 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -172.9799447 -0.172980E+03 0.366E-02 0.92 0.0 T 2 -172.9799420 0.275099E-05 0.401E-02 0.92 1.0 T 3 -172.9799466 -0.461488E-05 0.258E-02 0.92 1.0 T 4 -172.9799465 0.110589E-06 0.144E-02 0.92 1.0 T 5 -172.9799486 -0.209382E-05 0.295E-03 0.92 3.0 T 6 -172.9799487 -0.854660E-07 0.153E-03 0.92 5.8 T 7 -172.9799487 -0.584348E-07 0.949E-04 0.92 9.4 T 8 -172.9799487 -0.291874E-08 0.401E-04 0.92 22.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9923276 Eh change -0.1096673E-03 Eh gradient norm : 0.0038277 Eh/α predicted -0.7499250E-04 ( -31.62%) displ. norm : 0.3902299 α lambda -0.1414260E-03 maximum displ.: 0.2332475 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -172.9807329 -0.172981E+03 0.408E-02 0.92 0.0 T 2 -172.9807269 0.593882E-05 0.502E-02 0.92 1.0 T 3 -172.9807355 -0.861239E-05 0.266E-02 0.92 1.0 T 4 -172.9807353 0.248041E-06 0.139E-02 0.92 1.0 T 5 -172.9807375 -0.223803E-05 0.331E-03 0.92 2.7 T 6 -172.9807376 -0.440425E-07 0.191E-03 0.92 4.7 T 7 -172.9807377 -0.726159E-07 0.922E-04 0.92 9.6 T 8 -172.9807376 0.373586E-08 0.456E-04 0.92 19.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9924446 Eh change -0.1169906E-03 Eh gradient norm : 0.0033959 Eh/α predicted -0.8148728E-04 ( -30.35%) displ. norm : 0.4451574 α lambda -0.1500567E-03 maximum displ.: 0.2706872 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -172.9815116 -0.172982E+03 0.454E-02 0.92 0.0 T 2 -172.9815036 0.806730E-05 0.573E-02 0.91 1.0 T 3 -172.9815153 -0.117478E-04 0.293E-02 0.92 1.0 T 4 -172.9815143 0.103035E-05 0.119E-02 0.92 1.0 T 5 -172.9815177 -0.338674E-05 0.411E-03 0.92 2.2 T 6 -172.9815177 -0.782112E-07 0.176E-03 0.92 5.0 T 7 -172.9815178 -0.688709E-07 0.129E-03 0.92 6.9 T 8 -172.9815178 -0.957152E-08 0.596E-04 0.92 14.9 T 9 -172.9815178 -0.928171E-08 0.296E-04 0.92 30.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9925749 Eh change -0.1302861E-03 Eh gradient norm : 0.0039309 Eh/α predicted -0.8989971E-04 ( -31.00%) displ. norm : 0.5227325 α lambda -0.1839318E-03 maximum displ.: 0.3229931 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -172.9821846 -0.172982E+03 0.524E-02 0.91 0.0 T 2 -172.9821760 0.854932E-05 0.649E-02 0.91 1.0 T 3 -172.9821914 -0.154434E-04 0.345E-02 0.91 1.0 T 4 -172.9821901 0.139263E-05 0.129E-02 0.91 1.0 T 5 -172.9821947 -0.461621E-05 0.648E-03 0.91 1.4 T 6 -172.9821950 -0.353391E-06 0.200E-03 0.91 4.4 T 7 -172.9821950 -0.229975E-07 0.147E-03 0.91 6.0 T 8 -172.9821951 -0.671004E-07 0.750E-04 0.91 11.8 T 9 -172.9821951 -0.771308E-09 0.406E-04 0.91 21.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.071 sec * total energy : -170.9927377 Eh change -0.1628246E-03 Eh gradient norm : 0.0040686 Eh/α predicted -0.1171007E-03 ( -28.08%) displ. norm : 0.5782583 α lambda -0.2164998E-03 maximum displ.: 0.3653595 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -172.9828998 -0.172983E+03 0.563E-02 0.91 0.0 T 2 -172.9828902 0.961800E-05 0.708E-02 0.91 1.0 T 3 -172.9829088 -0.186321E-04 0.365E-02 0.91 1.0 T 4 -172.9829074 0.143930E-05 0.154E-02 0.91 1.0 T 5 -172.9829124 -0.503986E-05 0.684E-03 0.91 1.3 T 6 -172.9829129 -0.470787E-06 0.201E-03 0.91 4.4 T 7 -172.9829129 0.438291E-07 0.171E-03 0.91 5.2 T 8 -172.9829130 -0.120226E-06 0.831E-04 0.91 10.7 T 9 -172.9829130 -0.252322E-08 0.457E-04 0.91 19.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9929316 Eh change -0.1938606E-03 Eh gradient norm : 0.0034125 Eh/α predicted -0.1444503E-03 ( -25.49%) displ. norm : 0.6933488 α lambda -0.2548174E-03 maximum displ.: 0.4403628 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -172.9808290 -0.172981E+03 0.682E-02 0.91 0.0 T 2 -172.9808316 -0.255799E-05 0.718E-02 0.91 1.0 T 3 -172.9808450 -0.133971E-04 0.522E-02 0.91 1.0 T 4 -172.9808479 -0.292303E-05 0.185E-02 0.91 1.0 T 5 -172.9808538 -0.594686E-05 0.994E-03 0.91 1.0 T 6 -172.9808546 -0.801244E-06 0.279E-03 0.91 3.2 T 7 -172.9808547 -0.404559E-07 0.186E-03 0.91 4.8 T 8 -172.9808548 -0.871586E-07 0.116E-03 0.91 7.6 T 9 -172.9808548 -0.156745E-07 0.536E-04 0.91 16.6 T 10 -172.9808548 -0.314716E-08 0.416E-04 0.91 21.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.070 sec * total energy : -170.9931341 Eh change -0.2025242E-03 Eh gradient norm : 0.0076606 Eh/α predicted -0.1886618E-03 ( -6.84%) displ. norm : 0.5591052 α lambda -0.3219874E-03 maximum displ.: 0.3654102 α in ANC's #1, #5, #12, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -172.9851914 -0.172985E+03 0.497E-02 0.92 0.0 T 2 -172.9851980 -0.655590E-05 0.563E-02 0.91 1.0 T 3 -172.9852103 -0.123003E-04 0.356E-02 0.91 1.0 T 4 -172.9852110 -0.695162E-06 0.151E-02 0.91 1.0 T 5 -172.9852142 -0.323077E-05 0.102E-02 0.91 1.0 T 6 -172.9852150 -0.819957E-06 0.185E-03 0.91 4.8 T 7 -172.9852151 -0.317904E-07 0.124E-03 0.91 7.2 T 8 -172.9852151 -0.160420E-07 0.105E-03 0.91 8.4 T 9 -172.9852151 -0.122344E-07 0.335E-04 0.91 26.5 T 10 -172.9852151 -0.400462E-10 0.286E-04 0.91 31.0 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.070 sec * total energy : -170.9933201 Eh change -0.1860130E-03 Eh gradient norm : 0.0070072 Eh/α predicted -0.2113255E-03 ( 13.61%) displ. norm : 0.6329958 α lambda -0.2552437E-03 maximum displ.: 0.4138357 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -172.9807562 -0.172981E+03 0.581E-02 0.91 0.0 T 2 -172.9807534 0.281543E-05 0.552E-02 0.91 1.0 T 3 -172.9807566 -0.314240E-05 0.477E-02 0.91 1.0 T 4 -172.9807629 -0.634164E-05 0.193E-02 0.91 1.0 T 5 -172.9807653 -0.245123E-05 0.477E-03 0.91 1.9 T 6 -172.9807657 -0.319820E-06 0.218E-03 0.91 4.1 T 7 -172.9807657 -0.437821E-07 0.185E-03 0.91 4.8 T 8 -172.9807657 -0.111409E-07 0.735E-04 0.91 12.1 T 9 -172.9807657 -0.715920E-08 0.468E-04 0.91 18.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9935187 Eh change -0.1985902E-03 Eh gradient norm : 0.0075312 Eh/α predicted -0.1787605E-03 ( -9.99%) displ. norm : 0.4474602 α lambda -0.2383533E-03 maximum displ.: 0.3013406 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -172.9804755 -0.172980E+03 0.392E-02 0.91 0.0 T 2 -172.9804765 -0.101938E-05 0.310E-02 0.91 1.0 T 3 -172.9804738 0.267563E-05 0.338E-02 0.91 1.0 T 4 -172.9804792 -0.543614E-05 0.135E-02 0.91 1.0 T 5 -172.9804804 -0.116896E-05 0.287E-03 0.91 3.1 T 6 -172.9804805 -0.944438E-07 0.213E-03 0.91 4.2 T 7 -172.9804805 -0.421160E-07 0.102E-03 0.91 8.7 T 8 -172.9804805 -0.387530E-08 0.479E-04 0.91 18.5 T 9 -172.9804805 -0.238185E-08 0.403E-04 0.91 22.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.070 sec * total energy : -170.9937160 Eh change -0.1972763E-03 Eh gradient norm : 0.0100060 Eh/α predicted -0.1430415E-03 ( -27.49%) displ. norm : 0.5142631 α lambda -0.3844656E-03 maximum displ.: 0.3374911 α in ANC's #1, #5, #11, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -172.9821824 -0.172982E+03 0.447E-02 0.91 0.0 T 2 -172.9821870 -0.462935E-05 0.414E-02 0.91 1.0 T 3 -172.9821901 -0.301388E-05 0.355E-02 0.91 1.0 T 4 -172.9821919 -0.188355E-05 0.125E-02 0.91 1.0 T 5 -172.9821941 -0.216353E-05 0.870E-03 0.91 1.0 T 6 -172.9821946 -0.531733E-06 0.187E-03 0.91 4.8 T 7 -172.9821947 -0.523616E-07 0.159E-03 0.91 5.6 T 8 -172.9821947 -0.139434E-07 0.587E-04 0.91 15.1 T 9 -172.9821947 -0.223523E-08 0.416E-04 0.91 21.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.070 sec * total energy : -170.9940063 Eh change -0.2902709E-03 Eh gradient norm : 0.0070377 Eh/α predicted -0.2430758E-03 ( -16.26%) displ. norm : 0.6694624 α lambda -0.3445926E-03 maximum displ.: 0.4478620 α in ANC's #1, #5, #12, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -172.9811193 -0.172981E+03 0.564E-02 0.91 0.0 T 2 -172.9811326 -0.133156E-04 0.431E-02 0.91 1.0 T 3 -172.9811285 0.409078E-05 0.540E-02 0.91 1.0 T 4 -172.9811357 -0.720649E-05 0.125E-02 0.91 1.0 T 5 -172.9811387 -0.303927E-05 0.104E-02 0.91 1.0 T 6 -172.9811395 -0.776002E-06 0.227E-03 0.91 3.9 T 7 -172.9811396 -0.768412E-07 0.156E-03 0.91 5.7 T 8 -172.9811396 -0.516338E-07 0.817E-04 0.91 10.9 T 9 -172.9811396 -0.804559E-08 0.500E-04 0.91 17.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9942611 Eh change -0.2548436E-03 Eh gradient norm : 0.0100297 Eh/α predicted -0.2495217E-03 ( -2.09%) displ. norm : 0.5477770 α lambda -0.3345193E-03 maximum displ.: 0.3605884 α in ANC's #1, #5, #11, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -172.9840707 -0.172984E+03 0.446E-02 0.91 0.0 T 2 -172.9840733 -0.263582E-05 0.431E-02 0.91 1.0 T 3 -172.9840759 -0.264680E-05 0.361E-02 0.91 1.0 T 4 -172.9840777 -0.177015E-05 0.120E-02 0.91 1.0 T 5 -172.9840794 -0.172937E-05 0.715E-03 0.91 1.2 T 6 -172.9840799 -0.443776E-06 0.127E-03 0.91 7.0 T 7 -172.9840799 0.132534E-07 0.124E-03 0.91 7.2 T 8 -172.9840799 -0.474130E-07 0.612E-04 0.91 14.5 T 9 -172.9840799 0.109966E-08 0.316E-04 0.91 28.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9945139 Eh change -0.2528028E-03 Eh gradient norm : 0.0059661 Eh/α predicted -0.2174508E-03 ( -13.98%) displ. norm : 0.7124372 α lambda -0.3380966E-03 maximum displ.: 0.4873945 α in ANC's #1, #5, #12, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -172.9801571 -0.172980E+03 0.566E-02 0.91 0.0 T 2 -172.9801581 -0.967287E-06 0.427E-02 0.91 1.0 T 3 -172.9801511 0.700780E-05 0.492E-02 0.91 1.0 T 4 -172.9801623 -0.112245E-04 0.166E-02 0.91 1.0 T 5 -172.9801657 -0.343193E-05 0.670E-03 0.91 1.3 T 6 -172.9801660 -0.260456E-06 0.176E-03 0.91 5.0 T 7 -172.9801660 0.443508E-07 0.170E-03 0.91 5.2 T 8 -172.9801661 -0.156327E-06 0.765E-04 0.91 11.6 T 9 -172.9801661 -0.484266E-08 0.468E-04 0.91 19.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9947747 Eh change -0.2607706E-03 Eh gradient norm : 0.0071449 Eh/α predicted -0.2548555E-03 ( -2.27%) displ. norm : 0.4995586 α lambda -0.4519948E-03 maximum displ.: 0.3235836 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -172.9885998 -0.172989E+03 0.491E-02 0.91 0.0 T 2 -172.9885983 0.149988E-05 0.524E-02 0.91 1.0 T 3 -172.9886135 -0.152393E-04 0.325E-02 0.91 1.0 T 4 -172.9886113 0.222279E-05 0.251E-02 0.91 1.0 T 5 -172.9886175 -0.620303E-05 0.800E-03 0.91 1.1 T 6 -172.9886180 -0.455054E-06 0.230E-03 0.91 3.9 T 7 -172.9886182 -0.224484E-06 0.178E-03 0.91 5.0 T 8 -172.9886183 -0.128870E-06 0.895E-04 0.91 9.9 T 9 -172.9886183 -0.822811E-08 0.558E-04 0.91 15.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.070 sec * total energy : -170.9949730 Eh change -0.1983484E-03 Eh gradient norm : 0.0093934 Eh/α predicted -0.2824038E-03 ( 42.38%) displ. norm : 0.6424213 α lambda -0.3647137E-03 maximum displ.: 0.4419910 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -172.9829746 -0.172983E+03 0.540E-02 0.91 0.0 T 2 -172.9829816 -0.696315E-05 0.433E-02 0.91 1.0 T 3 -172.9829786 0.299039E-05 0.473E-02 0.92 1.0 T 4 -172.9829870 -0.846343E-05 0.194E-02 0.91 1.0 T 5 -172.9829909 -0.381955E-05 0.919E-03 0.91 1.0 T 6 -172.9829915 -0.617947E-06 0.236E-03 0.91 3.8 T 7 -172.9829915 -0.657586E-07 0.192E-03 0.91 4.6 T 8 -172.9829916 -0.303426E-07 0.774E-04 0.91 11.5 T 9 -172.9829916 -0.185170E-08 0.530E-04 0.91 16.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.070 sec * total energy : -170.9951979 Eh change -0.2248356E-03 Eh gradient norm : 0.0088183 Eh/α predicted -0.2576220E-03 ( 14.58%) displ. norm : 0.4405417 α lambda -0.2282522E-03 maximum displ.: 0.3010811 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -172.9801374 -0.172980E+03 0.351E-02 0.92 0.0 T 2 -172.9801351 0.231841E-05 0.417E-02 0.92 1.0 T 3 -172.9801432 -0.814297E-05 0.235E-02 0.92 1.0 T 4 -172.9801394 0.384904E-05 0.133E-02 0.92 1.0 T 5 -172.9801446 -0.522882E-05 0.471E-03 0.92 1.9 T 6 -172.9801448 -0.154663E-06 0.171E-03 0.92 5.2 T 7 -172.9801449 -0.104877E-06 0.942E-04 0.92 9.4 T 8 -172.9801449 -0.886743E-08 0.646E-04 0.92 13.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9953527 Eh change -0.1547808E-03 Eh gradient norm : 0.0078439 Eh/α predicted -0.1362771E-03 ( -11.95%) displ. norm : 0.4409564 α lambda -0.2439828E-03 maximum displ.: 0.3056126 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -172.9830824 -0.172983E+03 0.379E-02 0.92 0.0 T 2 -172.9830721 0.103138E-04 0.665E-02 0.92 1.0 T 3 -172.9830921 -0.200184E-04 0.175E-02 0.92 1.0 T 4 -172.9830882 0.395723E-05 0.172E-02 0.92 1.0 T 5 -172.9830926 -0.437886E-05 0.616E-03 0.92 1.4 T 6 -172.9830929 -0.371442E-06 0.166E-03 0.92 5.3 T 7 -172.9830930 -0.863446E-07 0.103E-03 0.92 8.6 T 8 -172.9830930 -0.160179E-07 0.698E-04 0.92 12.7 T 9 -172.9830930 -0.370139E-08 0.333E-04 0.92 26.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.070 sec * total energy : -170.9955395 Eh change -0.1867989E-03 Eh gradient norm : 0.0050552 Eh/α predicted -0.1457160E-03 ( -21.99%) displ. norm : 0.6190372 α lambda -0.2418091E-03 maximum displ.: 0.4301258 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -172.9848220 -0.172985E+03 0.491E-02 0.92 0.0 T 2 -172.9848157 0.633975E-05 0.695E-02 0.92 1.0 T 3 -172.9848386 -0.229879E-04 0.279E-02 0.92 1.0 T 4 -172.9848308 0.788333E-05 0.201E-02 0.92 1.0 T 5 -172.9848401 -0.934834E-05 0.822E-03 0.92 1.1 T 6 -172.9848404 -0.329012E-06 0.257E-03 0.92 3.5 T 7 -172.9848407 -0.234823E-06 0.133E-03 0.92 6.7 T 8 -172.9848407 -0.586316E-07 0.972E-04 0.92 9.1 T 9 -172.9848407 -0.287019E-08 0.412E-04 0.92 21.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.070 sec * total energy : -170.9957158 Eh change -0.1763003E-03 Eh gradient norm : 0.0051825 Eh/α predicted -0.1672378E-03 ( -5.14%) displ. norm : 0.5208644 α lambda -0.1991417E-03 maximum displ.: 0.3597749 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -172.9875473 -0.172988E+03 0.426E-02 0.92 0.0 T 2 -172.9875411 0.621491E-05 0.590E-02 0.92 1.0 T 3 -172.9875569 -0.158374E-04 0.242E-02 0.92 1.0 T 4 -172.9875532 0.366511E-05 0.200E-02 0.92 1.0 T 5 -172.9875576 -0.442503E-05 0.824E-03 0.92 1.1 T 6 -172.9875582 -0.578844E-06 0.189E-03 0.92 4.7 T 7 -172.9875583 -0.887722E-07 0.106E-03 0.92 8.3 T 8 -172.9875583 -0.136811E-08 0.709E-04 0.92 12.5 T 9 -172.9875583 -0.580079E-08 0.344E-04 0.92 25.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.070 sec * total energy : -170.9958348 Eh change -0.1190700E-03 Eh gradient norm : 0.0046600 Eh/α predicted -0.1265878E-03 ( 6.31%) displ. norm : 0.5034491 α lambda -0.1482845E-03 maximum displ.: 0.3528924 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -172.9859818 -0.172986E+03 0.369E-02 0.92 0.0 T 2 -172.9859820 -0.198305E-06 0.349E-02 0.92 1.0 T 3 -172.9859842 -0.212641E-05 0.287E-02 0.92 1.0 T 4 -172.9859855 -0.133399E-05 0.149E-02 0.92 1.0 T 5 -172.9859870 -0.147952E-05 0.544E-03 0.92 1.6 T 6 -172.9859872 -0.225108E-06 0.158E-03 0.92 5.6 T 7 -172.9859872 -0.181907E-07 0.115E-03 0.92 7.7 T 8 -172.9859872 -0.943760E-08 0.535E-04 0.92 16.6 T 9 -172.9859872 -0.451905E-09 0.311E-04 0.92 28.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.070 sec * total energy : -170.9959369 Eh change -0.1020475E-03 Eh gradient norm : 0.0041699 Eh/α predicted -0.9293920E-04 ( -8.93%) displ. norm : 0.4004395 α lambda -0.1461038E-03 maximum displ.: 0.2658975 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -172.9886654 -0.172989E+03 0.323E-02 0.92 0.0 T 2 -172.9886663 -0.876074E-06 0.343E-02 0.92 1.0 T 3 -172.9886698 -0.353131E-05 0.221E-02 0.92 1.0 T 4 -172.9886702 -0.368540E-06 0.127E-02 0.92 1.0 T 5 -172.9886713 -0.110031E-05 0.515E-03 0.92 1.7 T 6 -172.9886714 -0.189051E-06 0.152E-03 0.92 5.9 T 7 -172.9886715 -0.794324E-08 0.104E-03 0.92 8.6 T 8 -172.9886715 -0.807697E-08 0.359E-04 0.92 24.7 T 9 -172.9886715 -0.129745E-08 0.183E-04 0.92 48.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.070 sec * total energy : -170.9960207 Eh change -0.8387499E-04 Eh gradient norm : 0.0048304 Eh/α predicted -0.8477120E-04 ( 1.07%) displ. norm : 0.5616888 α lambda -0.1622780E-03 maximum displ.: 0.3889215 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -172.9841935 -0.172984E+03 0.482E-02 0.92 0.0 T 2 -172.9841918 0.170757E-05 0.566E-02 0.92 1.0 T 3 -172.9842020 -0.102107E-04 0.320E-02 0.92 1.0 T 4 -172.9842021 -0.813903E-07 0.170E-02 0.92 1.0 T 5 -172.9842045 -0.244851E-05 0.646E-03 0.92 1.4 T 6 -172.9842050 -0.490439E-06 0.116E-03 0.92 7.7 T 7 -172.9842050 -0.808714E-08 0.139E-03 0.92 6.4 T 8 -172.9842050 -0.129024E-07 0.448E-04 0.92 19.8 T 9 -172.9842050 -0.184929E-08 0.344E-04 0.92 25.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.071 sec * total energy : -170.9960661 Eh change -0.4535322E-04 Eh gradient norm : 0.0090669 Eh/α predicted -0.1067384E-03 ( 135.35%) displ. norm : 0.2014762 α lambda -0.2200756E-03 maximum displ.: 0.0698385 α in ANC's #12, #1, #11, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -172.9890756 -0.172989E+03 0.298E-02 0.91 0.0 T 2 -172.9890780 -0.234515E-05 0.511E-02 0.91 1.0 T 3 -172.9890928 -0.148774E-04 0.141E-02 0.91 1.0 T 4 -172.9890913 0.157969E-05 0.964E-03 0.91 1.0 T 5 -172.9890932 -0.195724E-05 0.850E-03 0.91 1.0 T 6 -172.9890936 -0.386158E-06 0.231E-03 0.91 3.8 T 7 -172.9890939 -0.292802E-06 0.856E-04 0.91 10.4 T 8 -172.9890939 -0.158579E-07 0.462E-04 0.91 19.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9961431 Eh change -0.7695576E-04 Eh gradient norm : 0.0064325 Eh/α predicted -0.1145048E-03 ( 48.79%) displ. norm : 0.1372163 α lambda -0.1249350E-03 maximum displ.: 0.0822836 α in ANC's #1, #9, #12, ... * RMSD in coord.: 1.0727684 α energy gain -0.4419697E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9415801155796676E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010007 0.010072 0.010110 0.010153 0.010215 0.010243 0.010309 0.010420 0.010498 0.010726 0.010857 Highest eigenvalues 1.988381 2.131421 2.191449 2.363418 2.494851 2.507273 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ 1 -172.9888063 -0.172989E+03 0.151E-02 0.91 0.0 T 2 -172.9888075 -0.122678E-05 0.144E-02 0.91 1.0 T 3 -172.9888083 -0.783320E-06 0.106E-02 0.91 1.0 T 4 -172.9888084 -0.857078E-07 0.431E-03 0.91 2.1 T 5 -172.9888087 -0.299248E-06 0.312E-03 0.91 2.8 T 6 -172.9888088 -0.588529E-07 0.100E-03 0.91 8.8 T 7 -172.9888088 -0.110971E-07 0.538E-04 0.91 16.5 T 8 -172.9888088 -0.461625E-09 0.258E-04 0.91 34.5 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.070 sec * total energy : -170.9962014 Eh change -0.5830809E-04 Eh gradient norm : 0.0046684 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0397631 α lambda -0.3676674E-04 maximum displ.: 0.0142271 α in ANC's #12, #11, #42, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ 1 -172.9887275 -0.172989E+03 0.829E-03 0.91 0.0 T 2 -172.9887284 -0.880374E-06 0.104E-02 0.91 1.0 T 3 -172.9887294 -0.944467E-06 0.491E-03 0.91 1.8 T 4 -172.9887293 0.337907E-07 0.253E-03 0.91 3.5 T 5 -172.9887294 -0.698181E-07 0.244E-03 0.91 3.6 T 6 -172.9887294 -0.523860E-07 0.100E-03 0.91 8.9 T 7 -172.9887295 -0.121593E-07 0.313E-04 0.91 28.3 T 8 -172.9887295 -0.153887E-08 0.155E-04 0.91 57.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.070 sec * total energy : -170.9962401 Eh change -0.3874591E-04 Eh gradient norm : 0.0017731 Eh/α predicted -0.2562315E-04 ( -33.87%) displ. norm : 0.1451225 α lambda -0.6153224E-04 maximum displ.: 0.0549084 α in ANC's #12, #11, #17, ... ........................................................................ .............................. CYCLE 153 .............................. ........................................................................ 1 -172.9882420 -0.172988E+03 0.202E-02 0.91 0.0 T 2 -172.9882462 -0.418949E-05 0.210E-02 0.91 1.0 T 3 -172.9882481 -0.190345E-05 0.147E-02 0.91 1.0 T 4 -172.9882480 0.472291E-07 0.640E-03 0.91 1.4 T 5 -172.9882485 -0.436892E-06 0.591E-03 0.91 1.5 T 6 -172.9882487 -0.245672E-06 0.160E-03 0.91 5.6 T 7 -172.9882487 -0.245034E-07 0.736E-04 0.91 12.1 T 8 -172.9882488 -0.520157E-08 0.336E-04 0.91 26.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9962865 Eh change -0.4639623E-04 Eh gradient norm : 0.0044500 Eh/α predicted -0.3105451E-04 ( -33.07%) displ. norm : 0.0610390 α lambda -0.2755600E-04 maximum displ.: 0.0248840 α in ANC's #12, #11, #17, ... ........................................................................ .............................. CYCLE 154 .............................. ........................................................................ 1 -172.9882409 -0.172988E+03 0.672E-03 0.91 0.0 T 2 -172.9882408 0.322501E-07 0.590E-03 0.91 1.5 T 3 -172.9882411 -0.301644E-06 0.552E-03 0.91 1.6 T 4 -172.9882409 0.217229E-06 0.325E-03 0.91 2.7 T 5 -172.9882413 -0.418585E-06 0.854E-04 0.91 10.4 T 6 -172.9882413 -0.187802E-08 0.593E-04 0.91 15.0 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.070 sec * total energy : -170.9963105 Eh change -0.2402080E-04 Eh gradient norm : 0.0034696 Eh/α predicted -0.1383119E-04 ( -42.42%) displ. norm : 0.2374206 α lambda -0.9101531E-04 maximum displ.: 0.0959074 α in ANC's #12, #11, #17, ... ........................................................................ .............................. CYCLE 155 .............................. ........................................................................ 1 -172.9879007 -0.172988E+03 0.242E-02 0.91 0.0 T 2 -172.9879013 -0.665226E-06 0.183E-02 0.91 1.0 T 3 -172.9879009 0.406877E-06 0.216E-02 0.91 1.0 T 4 -172.9879022 -0.132269E-05 0.944E-03 0.91 1.0 T 5 -172.9879066 -0.435718E-05 0.392E-03 0.91 2.3 T 6 -172.9879068 -0.205685E-06 0.204E-03 0.91 4.4 T 7 -172.9879069 -0.794033E-07 0.459E-04 0.91 19.4 T 8 -172.9879069 -0.257947E-08 0.284E-04 0.91 31.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9963693 Eh change -0.5875067E-04 Eh gradient norm : 0.0016697 Eh/α predicted -0.4807316E-04 ( -18.17%) displ. norm : 0.2259211 α lambda -0.2943347E-04 maximum displ.: 0.0915303 α in ANC's #12, #11, #2, ... ........................................................................ .............................. CYCLE 156 .............................. ........................................................................ 1 -172.9874674 -0.172987E+03 0.208E-02 0.91 0.0 T 2 -172.9874669 0.512693E-06 0.148E-02 0.91 1.0 T 3 -172.9874637 0.317463E-05 0.178E-02 0.91 1.0 T 4 -172.9874686 -0.492556E-05 0.653E-03 0.91 1.4 T 5 -172.9874713 -0.269460E-05 0.222E-03 0.91 4.0 T 6 -172.9874715 -0.201261E-06 0.145E-03 0.91 6.1 T 7 -172.9874715 -0.618996E-08 0.460E-04 0.91 19.3 T 8 -172.9874715 -0.168694E-08 0.246E-04 0.91 36.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9963983 Eh change -0.2898257E-04 Eh gradient norm : 0.0026133 Eh/α predicted -0.1505312E-04 ( -48.06%) displ. norm : 0.1514428 α lambda 0.4784933E-05 maximum displ.: 0.0613550 α in ANC's #12, #11, #2, ... ........................................................................ .............................. CYCLE 157 .............................. ........................................................................ 1 -172.9867899 -0.172987E+03 0.140E-02 0.91 0.0 T 2 -172.9867897 0.236448E-06 0.997E-03 0.91 1.0 T 3 -172.9867883 0.138028E-05 0.120E-02 0.91 1.0 T 4 -172.9867905 -0.215338E-05 0.437E-03 0.91 2.0 T 5 -172.9867917 -0.122613E-05 0.150E-03 0.91 5.9 T 6 -172.9867918 -0.927846E-07 0.990E-04 0.91 9.0 T 7 -172.9867918 -0.292485E-08 0.303E-04 0.91 29.3 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9963996 Eh change -0.1369343E-05 Eh gradient norm : 0.0037942 Eh/α predicted 0.2447037E-05 (-278.70%) displ. norm : 0.0314314 α lambda -0.2765637E-04 maximum displ.: 0.0094125 α in ANC's #2, #42, #17, ... ........................................................................ .............................. CYCLE 158 .............................. ........................................................................ 1 -172.9878309 -0.172988E+03 0.603E-03 0.91 0.0 T 2 -172.9878309 -0.177623E-07 0.783E-03 0.92 1.1 T 3 -172.9878312 -0.305428E-06 0.380E-03 0.91 2.3 T 4 -172.9878312 0.149387E-07 0.312E-03 0.91 2.8 T 5 -172.9878312 -0.597832E-07 0.780E-04 0.91 11.4 T 6 -172.9878312 -0.569085E-08 0.462E-04 0.92 19.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.071 sec * total energy : -170.9964222 Eh change -0.2253567E-04 Eh gradient norm : 0.0023421 Eh/α predicted -0.1385074E-04 ( -38.54%) displ. norm : 0.1414623 α lambda -0.5187530E-04 maximum displ.: 0.0581465 α in ANC's #2, #11, #15, ... ........................................................................ .............................. CYCLE 159 .............................. ........................................................................ 1 -172.9889251 -0.172989E+03 0.169E-02 0.92 0.0 T 2 -172.9889243 0.815869E-06 0.226E-02 0.92 1.0 T 3 -172.9889268 -0.251441E-05 0.105E-02 0.92 1.0 T 4 -172.9889266 0.248237E-06 0.823E-03 0.92 1.1 T 5 -172.9889271 -0.545092E-06 0.225E-03 0.92 3.9 T 6 -172.9889271 -0.406907E-07 0.106E-03 0.92 8.4 T 7 -172.9889272 -0.141444E-07 0.520E-04 0.92 17.1 T 8 -172.9889272 -0.137618E-08 0.216E-04 0.92 41.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9964566 Eh change -0.3442172E-04 Eh gradient norm : 0.0013694 Eh/α predicted -0.2650755E-04 ( -22.99%) displ. norm : 0.2382953 α lambda -0.2360268E-04 maximum displ.: 0.0969286 α in ANC's #11, #2, #12, ... ........................................................................ .............................. CYCLE 160 .............................. ........................................................................ 1 -172.9884406 -0.172988E+03 0.227E-02 0.92 0.0 T 2 -172.9884385 0.203766E-05 0.269E-02 0.92 1.0 T 3 -172.9884420 -0.349533E-05 0.155E-02 0.92 1.0 T 4 -172.9884409 0.110314E-05 0.102E-02 0.92 1.0 T 5 -172.9884427 -0.179283E-05 0.250E-03 0.92 3.6 T 6 -172.9884428 -0.432585E-07 0.986E-04 0.92 9.0 T 7 -172.9884428 -0.426001E-07 0.545E-04 0.92 16.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9964805 Eh change -0.2391383E-04 Eh gradient norm : 0.0022080 Eh/α predicted -0.1209949E-04 ( -49.40%) displ. norm : 0.1298364 α lambda -0.1999911E-04 maximum displ.: 0.0564845 α in ANC's #2, #11, #12, ... ........................................................................ .............................. CYCLE 161 .............................. ........................................................................ 1 -172.9881544 -0.172988E+03 0.119E-02 0.92 0.0 T 2 -172.9881539 0.530440E-06 0.140E-02 0.92 1.0 T 3 -172.9881547 -0.830838E-06 0.778E-03 0.92 1.1 T 4 -172.9881545 0.227298E-06 0.618E-03 0.92 1.4 T 5 -172.9881549 -0.381879E-06 0.894E-04 0.92 9.9 T 6 -172.9881549 -0.207433E-07 0.544E-04 0.92 16.3 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.070 sec * total energy : -170.9964979 Eh change -0.1740613E-04 Eh gradient norm : 0.0016399 Eh/α predicted -0.1017413E-04 ( -41.55%) displ. norm : 0.3723767 α lambda -0.4072780E-04 maximum displ.: 0.1732507 α in ANC's #2, #11, #15, ... ........................................................................ .............................. CYCLE 162 .............................. ........................................................................ 1 -172.9872247 -0.172987E+03 0.344E-02 0.92 0.0 T 2 -172.9872211 0.361180E-05 0.421E-02 0.92 1.0 T 3 -172.9872276 -0.651991E-05 0.212E-02 0.92 1.0 T 4 -172.9872269 0.732973E-06 0.194E-02 0.92 1.0 T 5 -172.9872288 -0.188373E-05 0.235E-03 0.92 3.8 T 6 -172.9872289 -0.131742E-06 0.159E-03 0.92 5.6 T 7 -172.9872289 -0.176168E-07 0.779E-04 0.92 11.4 T 8 -172.9872289 -0.441898E-08 0.291E-04 0.92 30.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.070 sec * total energy : -170.9965336 Eh change -0.3566620E-04 Eh gradient norm : 0.0019832 Eh/α predicted -0.2162183E-04 ( -39.38%) displ. norm : 0.1045749 α lambda -0.1527711E-04 maximum displ.: 0.0589066 α in ANC's #2, #15, #7, ... ........................................................................ .............................. CYCLE 163 .............................. ........................................................................ 1 -172.9883911 -0.172988E+03 0.100E-02 0.92 0.0 T 2 -172.9883909 0.192843E-06 0.126E-02 0.92 1.0 T 3 -172.9883916 -0.726223E-06 0.542E-03 0.92 1.6 T 4 -172.9883915 0.167479E-06 0.448E-03 0.92 2.0 T 5 -172.9883917 -0.218107E-06 0.167E-03 0.92 5.3 T 6 -172.9883917 -0.248854E-07 0.622E-04 0.92 14.3 T 7 -172.9883917 -0.350616E-08 0.321E-04 0.92 27.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -170.9965513 Eh change -0.1768181E-04 Eh gradient norm : 0.0015989 Eh/α predicted -0.7676946E-05 ( -56.58%) displ. norm : 0.2466983 α lambda -0.2712736E-04 maximum displ.: 0.1291261 α in ANC's #2, #15, #10, ... ........................................................................ .............................. CYCLE 164 .............................. ........................................................................ 1 -172.9885107 -0.172989E+03 0.212E-02 0.91 0.0 T 2 -172.9885104 0.367244E-06 0.223E-02 0.91 1.0 T 3 -172.9885121 -0.167517E-05 0.142E-02 0.91 1.0 T 4 -172.9885121 -0.667335E-07 0.637E-03 0.91 1.4 T 5 -172.9885126 -0.449344E-06 0.308E-03 0.91 2.9 T 6 -172.9885127 -0.962524E-07 0.887E-04 0.91 10.0 T 7 -172.9885127 -0.172940E-08 0.758E-04 0.91 11.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9965783 Eh change -0.2700095E-04 Eh gradient norm : 0.0012015 Eh/α predicted -0.1393165E-04 ( -48.40%) displ. norm : 0.1921520 α lambda -0.1774941E-04 maximum displ.: 0.1096929 α in ANC's #2, #7, #15, ... ........................................................................ .............................. CYCLE 165 .............................. ........................................................................ 1 -172.9888792 -0.172989E+03 0.161E-02 0.91 0.0 T 2 -172.9888786 0.520510E-06 0.183E-02 0.91 1.0 T 3 -172.9888803 -0.163196E-05 0.103E-02 0.91 1.0 T 4 -172.9888799 0.329055E-06 0.524E-03 0.91 1.7 T 5 -172.9888805 -0.594194E-06 0.330E-03 0.91 2.7 T 6 -172.9888806 -0.647435E-07 0.713E-04 0.91 12.5 T 7 -172.9888806 -0.953327E-08 0.515E-04 0.91 17.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.070 sec * total energy : -170.9965980 Eh change -0.1977480E-04 Eh gradient norm : 0.0013241 Eh/α predicted -0.9024558E-05 ( -54.36%) displ. norm : 0.2139685 α lambda -0.1882762E-04 maximum displ.: 0.1232457 α in ANC's #2, #7, #15, ... ........................................................................ .............................. CYCLE 166 .............................. ........................................................................ 1 -172.9891281 -0.172989E+03 0.158E-02 0.91 0.0 T 2 -172.9891275 0.612474E-06 0.157E-02 0.91 1.0 T 3 -172.9891286 -0.114451E-05 0.118E-02 0.91 1.0 T 4 -172.9891283 0.392337E-06 0.468E-03 0.91 1.9 T 5 -172.9891292 -0.906550E-06 0.287E-03 0.91 3.1 T 6 -172.9891292 -0.505437E-07 0.643E-04 0.91 13.8 T 7 -172.9891292 -0.464368E-08 0.397E-04 0.91 22.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9966221 Eh change -0.2402900E-04 Eh gradient norm : 0.0013758 Eh/α predicted -0.9606796E-05 ( -60.02%) displ. norm : 0.3193512 α lambda -0.2933873E-04 maximum displ.: 0.1828910 α in ANC's #2, #7, #15, ... ........................................................................ .............................. CYCLE 167 .............................. ........................................................................ 1 -172.9887192 -0.172989E+03 0.230E-02 0.91 0.0 T 2 -172.9887184 0.775261E-06 0.203E-02 0.91 1.0 T 3 -172.9887190 -0.598882E-06 0.192E-02 0.91 1.0 T 4 -172.9887196 -0.631392E-06 0.603E-03 0.91 1.5 T 5 -172.9887207 -0.109526E-05 0.346E-03 0.91 2.6 T 6 -172.9887208 -0.776049E-07 0.843E-04 0.91 10.5 T 7 -172.9887208 -0.518804E-08 0.591E-04 0.91 15.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9966581 Eh change -0.3607714E-04 Eh gradient norm : 0.0014602 Eh/α predicted -0.1533790E-04 ( -57.49%) displ. norm : 0.3851361 α lambda -0.3459217E-04 maximum displ.: 0.2250456 α in ANC's #2, #7, #15, ... ........................................................................ .............................. CYCLE 168 .............................. ........................................................................ 1 -172.9888814 -0.172989E+03 0.263E-02 0.91 0.0 T 2 -172.9888808 0.602979E-06 0.218E-02 0.91 1.0 T 3 -172.9888805 0.325089E-06 0.226E-02 0.91 1.0 T 4 -172.9888824 -0.191075E-05 0.657E-03 0.91 1.4 T 5 -172.9888833 -0.931139E-06 0.263E-03 0.91 3.4 T 6 -172.9888834 -0.544250E-07 0.103E-03 0.91 8.6 T 7 -172.9888834 -0.451072E-08 0.789E-04 0.91 11.2 T 8 -172.9888834 -0.313759E-08 0.319E-04 0.91 27.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.070 sec * total energy : -170.9966984 Eh change -0.4025178E-04 Eh gradient norm : 0.0015692 Eh/α predicted -0.1843956E-04 ( -54.19%) displ. norm : 0.4167023 α lambda -0.3062824E-04 maximum displ.: 0.2438470 α in ANC's #2, #7, #15, ... ........................................................................ .............................. CYCLE 169 .............................. ........................................................................ 1 -172.9875120 -0.172988E+03 0.280E-02 0.91 0.0 T 2 -172.9875120 0.224144E-07 0.211E-02 0.91 1.0 T 3 -172.9875093 0.266800E-05 0.272E-02 0.91 1.0 T 4 -172.9875131 -0.384328E-05 0.555E-03 0.91 1.6 T 5 -172.9875138 -0.692352E-06 0.278E-03 0.91 3.2 T 6 -172.9875139 -0.511390E-07 0.960E-04 0.91 9.2 T 7 -172.9875139 -0.581232E-08 0.724E-04 0.91 12.3 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9967329 Eh change -0.3450507E-04 Eh gradient norm : 0.0022146 Eh/α predicted -0.1650061E-04 ( -52.18%) displ. norm : 0.2625135 α lambda -0.3907177E-04 maximum displ.: 0.1564560 α in ANC's #2, #7, #15, ... ........................................................................ .............................. CYCLE 170 .............................. ........................................................................ 1 -172.9883986 -0.172988E+03 0.174E-02 0.91 0.0 T 2 -172.9883987 -0.833480E-07 0.139E-02 0.91 1.0 T 3 -172.9883985 0.157117E-06 0.155E-02 0.91 1.0 T 4 -172.9883991 -0.545457E-06 0.448E-03 0.91 2.0 T 5 -172.9883998 -0.705527E-06 0.212E-03 0.91 4.2 T 6 -172.9883998 -0.239529E-07 0.949E-04 0.91 9.3 T 7 -172.9883998 -0.164295E-07 0.433E-04 0.91 20.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -170.9967638 Eh change -0.3087263E-04 Eh gradient norm : 0.0015001 Eh/α predicted -0.2088730E-04 ( -32.34%) displ. norm : 0.6012523 α lambda -0.4719385E-04 maximum displ.: 0.3606541 α in ANC's #2, #7, #15, ... ........................................................................ .............................. CYCLE 171 .............................. ........................................................................ 1 -172.9871330 -0.172987E+03 0.387E-02 0.92 0.0 T 2 -172.9871324 0.569458E-06 0.298E-02 0.92 1.0 T 3 -172.9871313 0.117842E-05 0.342E-02 0.92 1.0 T 4 -172.9871338 -0.258122E-05 0.900E-03 0.92 1.0 T 5 -172.9871396 -0.580958E-05 0.364E-03 0.92 2.4 T 6 -172.9871399 -0.254857E-06 0.137E-03 0.92 6.5 T 7 -172.9871399 -0.202370E-07 0.927E-04 0.92 9.6 T 8 -172.9871399 -0.129495E-07 0.706E-04 0.92 12.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9968156 Eh change -0.5182367E-04 Eh gradient norm : 0.0021075 Eh/α predicted -0.2738963E-04 ( -47.15%) displ. norm : 0.2812530 α lambda -0.3789911E-04 maximum displ.: 0.1730546 α in ANC's #2, #7, #15, ... ........................................................................ .............................. CYCLE 172 .............................. ........................................................................ 1 -172.9872779 -0.172987E+03 0.176E-02 0.92 0.0 T 2 -172.9872776 0.337199E-06 0.140E-02 0.92 1.0 T 3 -172.9872786 -0.976871E-06 0.136E-02 0.92 1.0 T 4 -172.9872786 -0.369008E-08 0.455E-03 0.92 2.0 T 5 -172.9872802 -0.158079E-05 0.176E-03 0.92 5.0 T 6 -172.9872803 -0.842555E-07 0.722E-04 0.92 12.3 T 7 -172.9872803 -0.350127E-09 0.428E-04 0.92 20.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9968472 Eh change -0.3158568E-04 Eh gradient norm : 0.0018661 Eh/α predicted -0.2045306E-04 ( -35.25%) displ. norm : 0.5534072 α lambda -0.5382696E-04 maximum displ.: 0.3415539 α in ANC's #2, #7, #15, ... ........................................................................ .............................. CYCLE 173 .............................. ........................................................................ 1 -172.9874715 -0.172987E+03 0.343E-02 0.93 0.0 T 2 -172.9874692 0.232287E-05 0.278E-02 0.93 1.0 T 3 -172.9874739 -0.469866E-05 0.258E-02 0.93 1.0 T 4 -172.9874731 0.834867E-06 0.912E-03 0.93 1.0 T 5 -172.9874797 -0.660117E-05 0.383E-03 0.93 2.3 T 6 -172.9874798 -0.192810E-06 0.200E-03 0.93 4.4 T 7 -172.9874799 -0.276090E-07 0.809E-04 0.93 11.0 T 8 -172.9874799 -0.134962E-07 0.546E-04 0.93 16.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.070 sec * total energy : -170.9969041 Eh change -0.5689230E-04 Eh gradient norm : 0.0020082 Eh/α predicted -0.3057944E-04 ( -46.25%) displ. norm : 0.3334034 α lambda -0.3718116E-04 maximum displ.: 0.2053047 α in ANC's #2, #7, #15, ... ........................................................................ .............................. CYCLE 174 .............................. ........................................................................ 1 -172.9864181 -0.172986E+03 0.203E-02 0.93 0.0 T 2 -172.9864173 0.778972E-06 0.151E-02 0.93 1.0 T 3 -172.9864159 0.138977E-05 0.190E-02 0.93 1.0 T 4 -172.9864171 -0.118554E-05 0.781E-03 0.93 1.1 T 5 -172.9864197 -0.259696E-05 0.144E-03 0.93 6.1 T 6 -172.9864197 -0.155622E-07 0.948E-04 0.93 9.4 T 7 -172.9864197 -0.234816E-07 0.281E-04 0.93 31.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.070 sec * total energy : -170.9969339 Eh change -0.2985111E-04 Eh gradient norm : 0.0022242 Eh/α predicted -0.2065952E-04 ( -30.79%) displ. norm : 0.3486636 α lambda -0.5814198E-04 maximum displ.: 0.2149521 α in ANC's #2, #7, #11, ... ........................................................................ .............................. CYCLE 175 .............................. ........................................................................ 1 -172.9878145 -0.172988E+03 0.221E-02 0.93 0.0 T 2 -172.9878134 0.110118E-05 0.203E-02 0.93 1.0 T 3 -172.9878150 -0.151547E-05 0.189E-02 0.93 1.0 T 4 -172.9878134 0.157599E-05 0.768E-03 0.93 1.2 T 5 -172.9878164 -0.298676E-05 0.222E-03 0.93 4.0 T 6 -172.9878164 -0.159184E-07 0.110E-03 0.93 8.1 T 7 -172.9878164 -0.270554E-07 0.407E-04 0.93 21.8 T 8 -172.9878164 -0.365134E-09 0.267E-04 0.93 33.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9969754 Eh change -0.4152663E-04 Eh gradient norm : 0.0018455 Eh/α predicted -0.3260652E-04 ( -21.48%) displ. norm : 0.7829152 α lambda -0.6070804E-04 maximum displ.: 0.4838141 α in ANC's #2, #7, #15, ... ........................................................................ .............................. CYCLE 176 .............................. ........................................................................ 1 -172.9840020 -0.172984E+03 0.499E-02 0.93 0.0 T 2 -172.9839985 0.347750E-05 0.451E-02 0.93 1.0 T 3 -172.9840009 -0.235225E-05 0.435E-02 0.93 1.0 T 4 -172.9840004 0.515048E-06 0.147E-02 0.93 1.0 T 5 -172.9840074 -0.701353E-05 0.428E-03 0.93 2.1 T 6 -172.9840076 -0.165482E-06 0.178E-03 0.93 5.0 T 7 -172.9840076 -0.816986E-07 0.934E-04 0.93 9.5 T 8 -172.9840076 -0.330519E-08 0.517E-04 0.93 17.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9970236 Eh change -0.4817876E-04 Eh gradient norm : 0.0042161 Eh/α predicted -0.3862443E-04 ( -19.83%) displ. norm : 0.1729143 α lambda -0.5151765E-04 maximum displ.: 0.1077120 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 177 .............................. ........................................................................ 1 -172.9861012 -0.172986E+03 0.118E-02 0.92 0.0 T 2 -172.9861010 0.214759E-06 0.146E-02 0.92 1.0 T 3 -172.9861019 -0.836925E-06 0.709E-03 0.92 1.3 T 4 -172.9861016 0.223120E-06 0.542E-03 0.92 1.6 T 5 -172.9861019 -0.291222E-06 0.197E-03 0.92 4.5 T 6 -172.9861020 -0.529493E-07 0.613E-04 0.92 14.5 T 7 -172.9861020 -0.121909E-08 0.352E-04 0.92 25.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.071 sec * total energy : -170.9970645 Eh change -0.4083579E-04 Eh gradient norm : 0.0028306 Eh/α predicted -0.2652957E-04 ( -35.03%) displ. norm : 0.3431569 α lambda -0.8163133E-04 maximum displ.: 0.2194822 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 178 .............................. ........................................................................ 1 -172.9886270 -0.172989E+03 0.219E-02 0.92 0.0 T 2 -172.9886262 0.785361E-06 0.259E-02 0.92 1.0 T 3 -172.9886290 -0.281472E-05 0.140E-02 0.92 1.0 T 4 -172.9886282 0.816395E-06 0.906E-03 0.92 1.0 T 5 -172.9886293 -0.111528E-05 0.423E-03 0.92 2.1 T 6 -172.9886295 -0.226855E-06 0.995E-04 0.92 8.9 T 7 -172.9886295 -0.309214E-08 0.627E-04 0.92 14.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9971223 Eh change -0.5785445E-04 Eh gradient norm : 0.0021274 Eh/α predicted -0.4562669E-04 ( -21.14%) displ. norm : 0.5005426 α lambda -0.6724145E-04 maximum displ.: 0.3237822 α in ANC's #2, #7, #15, ... ........................................................................ .............................. CYCLE 179 .............................. ........................................................................ 1 -172.9882706 -0.172988E+03 0.302E-02 0.91 0.0 T 2 -172.9882697 0.867459E-06 0.288E-02 0.91 1.0 T 3 -172.9882719 -0.217299E-05 0.236E-02 0.91 1.0 T 4 -172.9882716 0.265619E-06 0.106E-02 0.91 1.0 T 5 -172.9882735 -0.187638E-05 0.517E-03 0.91 1.7 T 6 -172.9882738 -0.275966E-06 0.132E-03 0.91 6.7 T 7 -172.9882738 -0.140296E-07 0.716E-04 0.91 12.4 T 8 -172.9882738 -0.128895E-08 0.416E-04 0.91 21.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9971721 Eh change -0.4981787E-04 Eh gradient norm : 0.0024816 Eh/α predicted -0.4204672E-04 ( -15.60%) displ. norm : 0.4849744 α lambda -0.5592334E-04 maximum displ.: 0.3180574 α in ANC's #2, #7, #15, ... ........................................................................ .............................. CYCLE 180 .............................. ........................................................................ 1 -172.9869311 -0.172987E+03 0.281E-02 0.91 0.0 T 2 -172.9869309 0.139064E-06 0.247E-02 0.91 1.0 T 3 -172.9869320 -0.103538E-05 0.232E-02 0.91 1.0 T 4 -172.9869323 -0.315399E-06 0.882E-03 0.91 1.0 T 5 -172.9869339 -0.159614E-05 0.524E-03 0.91 1.7 T 6 -172.9869341 -0.200871E-06 0.131E-03 0.91 6.8 T 7 -172.9869341 -0.168185E-07 0.634E-04 0.91 14.0 T 8 -172.9869341 0.578098E-09 0.357E-04 0.91 24.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9972130 Eh change -0.4082340E-04 Eh gradient norm : 0.0025610 Eh/α predicted -0.3454420E-04 ( -15.38%) displ. norm : 0.3486692 α lambda -0.4510864E-04 maximum displ.: 0.2332021 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 181 .............................. ........................................................................ 1 -172.9873966 -0.172987E+03 0.203E-02 0.90 0.0 T 2 -172.9873967 -0.245526E-07 0.200E-02 0.90 1.0 T 3 -172.9873983 -0.167136E-05 0.145E-02 0.90 1.0 T 4 -172.9873978 0.531048E-06 0.632E-03 0.90 1.4 T 5 -172.9873988 -0.102890E-05 0.357E-03 0.90 2.5 T 6 -172.9873990 -0.126992E-06 0.736E-04 0.90 12.1 T 7 -172.9873990 -0.642768E-08 0.573E-04 0.90 15.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9972462 Eh change -0.3327727E-04 Eh gradient norm : 0.0023052 Eh/α predicted -0.2529924E-04 ( -23.97%) displ. norm : 0.4707882 α lambda -0.5245776E-04 maximum displ.: 0.3146347 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 182 .............................. ........................................................................ 1 -172.9860778 -0.172986E+03 0.274E-02 0.90 0.0 T 2 -172.9860769 0.842747E-06 0.278E-02 0.90 1.0 T 3 -172.9860809 -0.397713E-05 0.188E-02 0.90 1.0 T 4 -172.9860787 0.220652E-05 0.876E-03 0.90 1.0 T 5 -172.9860817 -0.297645E-05 0.515E-03 0.90 1.7 T 6 -172.9860819 -0.186607E-06 0.127E-03 0.90 7.0 T 7 -172.9860819 -0.297925E-07 0.641E-04 0.90 13.8 T 8 -172.9860819 -0.470348E-08 0.451E-04 0.90 19.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.070 sec * total energy : -170.9972840 Eh change -0.3778594E-04 Eh gradient norm : 0.0026505 Eh/α predicted -0.3204733E-04 ( -15.19%) displ. norm : 0.3560196 α lambda -0.5416250E-04 maximum displ.: 0.2408853 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 183 .............................. ........................................................................ 1 -172.9879848 -0.172988E+03 0.227E-02 0.90 0.0 T 2 -172.9879834 0.137269E-05 0.303E-02 0.90 1.0 T 3 -172.9879877 -0.432375E-05 0.123E-02 0.90 1.0 T 4 -172.9879862 0.149131E-05 0.965E-03 0.90 1.0 T 5 -172.9879878 -0.158931E-05 0.498E-03 0.90 1.8 T 6 -172.9879881 -0.230553E-06 0.944E-04 0.90 9.4 T 7 -172.9879881 -0.100127E-07 0.617E-04 0.90 14.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.071 sec * total energy : -170.9973174 Eh change -0.3342876E-04 Eh gradient norm : 0.0024036 Eh/α predicted -0.3051844E-04 ( -8.71%) displ. norm : 0.4943575 α lambda -0.4090154E-04 maximum displ.: 0.3301262 α in ANC's #2, #7, #4, ... * RMSD in coord.: 0.7952993 α energy gain -0.1174392E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9402704008648077E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010004 0.010063 0.010097 0.010132 0.010177 0.010220 0.010282 0.010432 0.010535 0.010697 0.010774 Highest eigenvalues 1.997149 2.111172 2.194150 2.367993 2.486749 2.509758 ........................................................................ .............................. CYCLE 184 .............................. ........................................................................ 1 -172.9858213 -0.172986E+03 0.280E-02 0.90 0.0 T 2 -172.9858210 0.295804E-06 0.211E-02 0.90 1.0 T 3 -172.9858198 0.120889E-05 0.245E-02 0.90 1.0 T 4 -172.9858217 -0.183878E-05 0.552E-03 0.90 1.6 T 5 -172.9858231 -0.144007E-05 0.229E-03 0.90 3.9 T 6 -172.9858231 -0.391344E-07 0.107E-03 0.90 8.3 T 7 -172.9858232 -0.168212E-07 0.499E-04 0.90 17.8 T 8 -172.9858232 -0.697185E-10 0.372E-04 0.90 23.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.071 sec * total energy : -170.9973419 Eh change -0.2441235E-04 Eh gradient norm : 0.0032021 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0283403 α lambda -0.3098901E-04 maximum displ.: 0.0070389 α in ANC's #19, #13, #5, ... ........................................................................ .............................. CYCLE 185 .............................. ........................................................................ 1 -172.9879541 -0.172988E+03 0.546E-03 0.90 0.0 T 2 -172.9879542 -0.159650E-07 0.798E-03 0.90 1.1 T 3 -172.9879544 -0.274813E-06 0.286E-03 0.90 3.1 T 4 -172.9879544 0.694509E-07 0.240E-03 0.90 3.7 T 5 -172.9879544 -0.745616E-07 0.156E-03 0.90 5.7 T 6 -172.9879545 -0.177261E-07 0.228E-04 0.90 39.0 T 7 -172.9879545 0.497749E-09 0.220E-04 0.90 40.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.070 sec * total energy : -170.9973646 Eh change -0.2271669E-04 Eh gradient norm : 0.0015550 Eh/α predicted -0.1551991E-04 ( -31.68%) displ. norm : 0.0803833 α lambda -0.2219418E-04 maximum displ.: 0.0231200 α in ANC's #19, #5, #13, ... ........................................................................ .............................. CYCLE 186 .............................. ........................................................................ 1 -172.9903684 -0.172990E+03 0.110E-02 0.90 0.0 T 2 -172.9903684 0.252746E-08 0.187E-02 0.90 1.0 T 3 -172.9903700 -0.157336E-05 0.498E-03 0.90 1.8 T 4 -172.9903698 0.161398E-06 0.502E-03 0.90 1.8 T 5 -172.9903700 -0.178179E-06 0.361E-03 0.90 2.5 T 6 -172.9903701 -0.101502E-06 0.630E-04 0.90 14.1 T 7 -172.9903701 0.459579E-09 0.550E-04 0.90 16.1 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9973842 Eh change -0.1958687E-04 Eh gradient norm : 0.0017904 Eh/α predicted -0.1244666E-04 ( -36.45%) displ. norm : 0.0548881 α lambda -0.1057063E-04 maximum displ.: 0.0166143 α in ANC's #19, #5, #13, ... ........................................................................ .............................. CYCLE 187 .............................. ........................................................................ 1 -172.9896474 -0.172990E+03 0.541E-03 0.90 0.0 T 2 -172.9896475 -0.375869E-07 0.606E-03 0.90 1.5 T 3 -172.9896476 -0.157370E-06 0.337E-03 0.90 2.6 T 4 -172.9896476 0.282486E-07 0.202E-03 0.90 4.4 T 5 -172.9896476 -0.448423E-07 0.147E-03 0.90 6.0 T 6 -172.9896477 -0.138199E-07 0.256E-04 0.90 34.6 T 7 -172.9896477 -0.214214E-09 0.222E-04 0.90 40.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9973979 Eh change -0.1374375E-04 Eh gradient norm : 0.0012585 Eh/α predicted -0.5399148E-05 ( -60.72%) displ. norm : 0.1863660 α lambda -0.2784275E-04 maximum displ.: 0.0555408 α in ANC's #19, #5, #1, ... ........................................................................ .............................. CYCLE 188 .............................. ........................................................................ 1 -172.9877958 -0.172988E+03 0.167E-02 0.90 0.0 T 2 -172.9877960 -0.137666E-06 0.156E-02 0.90 1.0 T 3 -172.9877966 -0.629127E-06 0.114E-02 0.90 1.0 T 4 -172.9877967 -0.140665E-06 0.444E-03 0.90 2.0 T 5 -172.9877970 -0.240913E-06 0.243E-03 0.90 3.6 T 6 -172.9877970 -0.376855E-07 0.631E-04 0.90 14.1 T 7 -172.9877970 -0.147580E-08 0.614E-04 0.90 14.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9974233 Eh change -0.2543877E-04 Eh gradient norm : 0.0015569 Eh/α predicted -0.1414200E-04 ( -44.41%) displ. norm : 0.1080471 α lambda -0.1033691E-04 maximum displ.: 0.0356619 α in ANC's #1, #5, #14, ... ........................................................................ .............................. CYCLE 189 .............................. ........................................................................ 1 -172.9875604 -0.172988E+03 0.943E-03 0.90 0.0 T 2 -172.9875603 0.122776E-06 0.846E-03 0.90 1.0 T 3 -172.9875604 -0.113613E-06 0.803E-03 0.90 1.1 T 4 -172.9875604 -0.440681E-07 0.330E-03 0.90 2.7 T 5 -172.9875606 -0.227856E-06 0.116E-03 0.90 7.6 T 6 -172.9875607 -0.879945E-08 0.319E-04 0.90 27.8 T 7 -172.9875607 -0.447761E-08 0.166E-04 0.90 53.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9974344 Eh change -0.1109252E-04 Eh gradient norm : 0.0016255 Eh/α predicted -0.5216168E-05 ( -52.98%) displ. norm : 0.1634706 α lambda -0.1518311E-04 maximum displ.: 0.0586086 α in ANC's #1, #5, #14, ... ........................................................................ .............................. CYCLE 190 .............................. ........................................................................ 1 -172.9876626 -0.172988E+03 0.134E-02 0.90 0.0 T 2 -172.9876625 0.119467E-06 0.109E-02 0.90 1.0 T 3 -172.9876626 -0.158398E-06 0.122E-02 0.90 1.0 T 4 -172.9876624 0.182274E-06 0.460E-03 0.90 1.9 T 5 -172.9876634 -0.977985E-06 0.224E-03 0.90 4.0 T 6 -172.9876635 -0.349618E-07 0.648E-04 0.90 13.7 T 7 -172.9876635 -0.926323E-08 0.337E-04 0.90 26.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9974502 Eh change -0.1574008E-04 Eh gradient norm : 0.0011093 Eh/α predicted -0.7689642E-05 ( -51.15%) displ. norm : 0.1293449 α lambda -0.1147635E-04 maximum displ.: 0.0535604 α in ANC's #1, #5, #14, ... ........................................................................ .............................. CYCLE 191 .............................. ........................................................................ 1 -172.9883891 -0.172988E+03 0.109E-02 0.90 0.0 T 2 -172.9883892 -0.135459E-06 0.958E-03 0.90 1.0 T 3 -172.9883897 -0.466545E-06 0.951E-03 0.90 1.0 T 4 -172.9883894 0.272655E-06 0.378E-03 0.90 2.3 T 5 -172.9883899 -0.554737E-06 0.281E-03 0.90 3.2 T 6 -172.9883900 -0.658080E-07 0.602E-04 0.90 14.7 T 7 -172.9883900 -0.564168E-08 0.242E-04 0.90 36.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9974611 Eh change -0.1092567E-04 Eh gradient norm : 0.0007621 Eh/α predicted -0.5788603E-05 ( -47.02%) displ. norm : 0.1008024 α lambda -0.7648284E-05 maximum displ.: 0.0458545 α in ANC's #1, #5, #14, ... ........................................................................ .............................. CYCLE 192 .............................. ........................................................................ 1 -172.9889248 -0.172989E+03 0.842E-03 0.90 0.0 T 2 -172.9889249 -0.872713E-07 0.783E-03 0.90 1.1 T 3 -172.9889250 -0.168995E-06 0.664E-03 0.90 1.3 T 4 -172.9889251 -0.511860E-07 0.238E-03 0.90 3.7 T 5 -172.9889252 -0.103169E-06 0.209E-03 0.90 4.2 T 6 -172.9889252 -0.220861E-07 0.299E-04 0.90 29.7 T 7 -172.9889252 -0.517275E-11 0.252E-04 0.90 35.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9974685 Eh change -0.7407754E-05 Eh gradient norm : 0.0010283 Eh/α predicted -0.3846859E-05 ( -48.07%) displ. norm : 0.0978784 α lambda -0.7114209E-05 maximum displ.: 0.0471257 α in ANC's #1, #5, #18, ... ........................................................................ .............................. CYCLE 193 .............................. ........................................................................ 1 -172.9890152 -0.172989E+03 0.786E-03 0.89 0.0 T 2 -172.9890151 0.417556E-07 0.804E-03 0.89 1.1 T 3 -172.9890153 -0.138104E-06 0.604E-03 0.89 1.5 T 4 -172.9890153 -0.457596E-07 0.259E-03 0.89 3.4 T 5 -172.9890154 -0.639735E-07 0.116E-03 0.89 7.7 T 6 -172.9890154 -0.104797E-07 0.272E-04 0.89 32.7 T 7 -172.9890154 -0.178801E-09 0.212E-04 0.89 41.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9974768 Eh change -0.8294770E-05 Eh gradient norm : 0.0009685 Eh/α predicted -0.3573743E-05 ( -56.92%) displ. norm : 0.1325484 α lambda -0.9546272E-05 maximum displ.: 0.0666336 α in ANC's #1, #5, #18, ... ........................................................................ .............................. CYCLE 194 .............................. ........................................................................ 1 -172.9888952 -0.172989E+03 0.110E-02 0.89 0.0 T 2 -172.9888950 0.200906E-06 0.127E-02 0.89 1.0 T 3 -172.9888956 -0.632846E-06 0.699E-03 0.89 1.3 T 4 -172.9888954 0.182322E-06 0.508E-03 0.89 1.7 T 5 -172.9888957 -0.286214E-06 0.158E-03 0.89 5.6 T 6 -172.9888957 -0.269400E-07 0.625E-04 0.89 14.2 T 7 -172.9888957 -0.477476E-08 0.367E-04 0.89 24.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9974874 Eh change -0.1054923E-04 Eh gradient norm : 0.0006970 Eh/α predicted -0.4815222E-05 ( -54.35%) displ. norm : 0.1406219 α lambda -0.8452332E-05 maximum displ.: 0.0730712 α in ANC's #1, #5, #18, ... ........................................................................ .............................. CYCLE 195 .............................. ........................................................................ 1 -172.9886648 -0.172989E+03 0.111E-02 0.89 0.0 T 2 -172.9886645 0.253640E-06 0.134E-02 0.89 1.0 T 3 -172.9886652 -0.641232E-06 0.702E-03 0.89 1.3 T 4 -172.9886650 0.172309E-06 0.506E-03 0.89 1.8 T 5 -172.9886652 -0.258953E-06 0.143E-03 0.89 6.2 T 6 -172.9886653 -0.357143E-07 0.517E-04 0.89 17.2 T 7 -172.9886653 -0.159906E-08 0.362E-04 0.89 24.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9974966 Eh change -0.9266499E-05 Eh gradient norm : 0.0007178 Eh/α predicted -0.4264276E-05 ( -53.98%) displ. norm : 0.1478486 α lambda -0.8525589E-05 maximum displ.: 0.0789874 α in ANC's #1, #5, #18, ... ........................................................................ .............................. CYCLE 196 .............................. ........................................................................ 1 -172.9885093 -0.172989E+03 0.108E-02 0.89 0.0 T 2 -172.9885091 0.168776E-06 0.115E-02 0.89 1.0 T 3 -172.9885096 -0.472956E-06 0.691E-03 0.89 1.3 T 4 -172.9885096 0.301580E-07 0.410E-03 0.89 2.2 T 5 -172.9885097 -0.138447E-06 0.165E-03 0.89 5.4 T 6 -172.9885097 -0.261824E-07 0.597E-04 0.89 14.9 T 7 -172.9885097 -0.934335E-09 0.333E-04 0.89 26.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9975068 Eh change -0.1015823E-04 Eh gradient norm : 0.0009908 Eh/α predicted -0.4305393E-05 ( -57.62%) displ. norm : 0.1940342 α lambda -0.1177934E-04 maximum displ.: 0.1054245 α in ANC's #1, #5, #18, ... ........................................................................ .............................. CYCLE 197 .............................. ........................................................................ 1 -172.9884686 -0.172988E+03 0.131E-02 0.89 0.0 T 2 -172.9884685 0.167331E-06 0.125E-02 0.89 1.0 T 3 -172.9884690 -0.496031E-06 0.940E-03 0.89 1.0 T 4 -172.9884690 0.224627E-07 0.446E-03 0.89 2.0 T 5 -172.9884692 -0.286848E-06 0.173E-03 0.89 5.1 T 6 -172.9884693 -0.278260E-07 0.706E-04 0.89 12.6 T 7 -172.9884693 -0.361376E-08 0.369E-04 0.89 24.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9975211 Eh change -0.1428502E-04 Eh gradient norm : 0.0011707 Eh/α predicted -0.5991316E-05 ( -58.06%) displ. norm : 0.2655298 α lambda -0.1526922E-04 maximum displ.: 0.1466161 α in ANC's #1, #5, #18, ... ........................................................................ .............................. CYCLE 198 .............................. ........................................................................ 1 -172.9882558 -0.172988E+03 0.173E-02 0.89 0.0 T 2 -172.9882554 0.342861E-06 0.148E-02 0.89 1.0 T 3 -172.9882559 -0.497214E-06 0.133E-02 0.89 1.0 T 4 -172.9882561 -0.180226E-06 0.625E-03 0.89 1.4 T 5 -172.9882568 -0.691160E-06 0.207E-03 0.89 4.3 T 6 -172.9882568 -0.435218E-07 0.889E-04 0.89 10.0 T 7 -172.9882569 -0.112619E-07 0.416E-04 0.89 21.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9975389 Eh change -0.1778609E-04 Eh gradient norm : 0.0011952 Eh/α predicted -0.7874515E-05 ( -55.73%) displ. norm : 0.2876402 α lambda -0.1555733E-04 maximum displ.: 0.1619167 α in ANC's #1, #5, #18, ... ........................................................................ .............................. CYCLE 199 .............................. ........................................................................ 1 -172.9882540 -0.172988E+03 0.182E-02 0.89 0.0 T 2 -172.9882536 0.352211E-06 0.137E-02 0.88 1.0 T 3 -172.9882531 0.552416E-06 0.156E-02 0.89 1.0 T 4 -172.9882540 -0.929217E-06 0.577E-03 0.89 1.5 T 5 -172.9882553 -0.127357E-05 0.202E-03 0.88 4.4 T 6 -172.9882553 -0.351764E-07 0.849E-04 0.88 10.5 T 7 -172.9882553 -0.103645E-07 0.426E-04 0.88 20.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -170.9975576 Eh change -0.1877875E-04 Eh gradient norm : 0.0009818 Eh/α predicted -0.8067582E-05 ( -57.04%) displ. norm : 0.3177739 α lambda -0.1735257E-04 maximum displ.: 0.1823276 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 200 .............................. ........................................................................ 1 -172.9882585 -0.172988E+03 0.201E-02 0.88 0.0 T 2 -172.9882581 0.424241E-06 0.157E-02 0.88 1.0 T 3 -172.9882579 0.234759E-06 0.181E-02 0.88 1.0 T 4 -172.9882581 -0.273538E-06 0.713E-03 0.88 1.2 T 5 -172.9882599 -0.177821E-05 0.243E-03 0.88 3.7 T 6 -172.9882600 -0.512613E-07 0.869E-04 0.88 10.2 T 7 -172.9882600 -0.145202E-07 0.463E-04 0.88 19.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9975787 Eh change -0.2109577E-04 Eh gradient norm : 0.0009312 Eh/α predicted -0.9069059E-05 ( -57.01%) displ. norm : 0.3208373 α lambda -0.1788498E-04 maximum displ.: 0.1883154 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 201 .............................. ........................................................................ 1 -172.9883531 -0.172988E+03 0.205E-02 0.88 0.0 T 2 -172.9883526 0.505956E-06 0.148E-02 0.88 1.0 T 3 -172.9883510 0.156682E-05 0.182E-02 0.88 1.0 T 4 -172.9883529 -0.188378E-05 0.480E-03 0.88 1.8 T 5 -172.9883545 -0.165839E-05 0.154E-03 0.88 5.8 T 6 -172.9883546 -0.311423E-07 0.552E-04 0.88 16.1 T 7 -172.9883546 -0.508209E-09 0.413E-04 0.88 21.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9976005 Eh change -0.2180837E-04 Eh gradient norm : 0.0010003 Eh/α predicted -0.9354697E-05 ( -57.11%) displ. norm : 0.3063292 α lambda -0.1583060E-04 maximum displ.: 0.1842320 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 202 .............................. ........................................................................ 1 -172.9883286 -0.172988E+03 0.193E-02 0.88 0.0 T 2 -172.9883283 0.298261E-06 0.153E-02 0.88 1.0 T 3 -172.9883280 0.311450E-06 0.168E-02 0.88 1.0 T 4 -172.9883287 -0.729549E-06 0.418E-03 0.88 2.1 T 5 -172.9883297 -0.941295E-06 0.169E-03 0.88 5.3 T 6 -172.9883297 -0.376358E-07 0.529E-04 0.88 16.8 T 7 -172.9883297 -0.333492E-08 0.396E-04 0.88 22.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -170.9976190 Eh change -0.1844196E-04 Eh gradient norm : 0.0009297 Eh/α predicted -0.8249126E-05 ( -55.27%) displ. norm : 0.2089083 α lambda -0.1027295E-04 maximum displ.: 0.1310344 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 203 .............................. ........................................................................ 1 -172.9887496 -0.172989E+03 0.130E-02 0.88 0.0 T 2 -172.9887494 0.195845E-06 0.111E-02 0.88 1.0 T 3 -172.9887495 -0.706380E-07 0.110E-02 0.88 1.0 T 4 -172.9887496 -0.150563E-06 0.468E-03 0.88 1.9 T 5 -172.9887501 -0.465008E-06 0.113E-03 0.88 7.8 T 6 -172.9887501 -0.268861E-08 0.678E-04 0.88 13.1 T 7 -172.9887501 -0.161001E-07 0.269E-04 0.88 33.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.070 sec * total energy : -170.9976313 Eh change -0.1233399E-04 Eh gradient norm : 0.0006461 Eh/α predicted -0.5238165E-05 ( -57.53%) displ. norm : 0.1570683 α lambda -0.7699419E-05 maximum displ.: 0.0996139 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 204 .............................. ........................................................................ 1 -172.9885188 -0.172989E+03 0.100E-02 0.88 0.0 T 2 -172.9885186 0.137448E-06 0.968E-03 0.88 1.0 T 3 -172.9885189 -0.239256E-06 0.773E-03 0.88 1.1 T 4 -172.9885189 -0.510587E-08 0.372E-03 0.88 2.4 T 5 -172.9885191 -0.208136E-06 0.101E-03 0.88 8.8 T 6 -172.9885191 -0.711404E-08 0.545E-04 0.88 16.3 T 7 -172.9885191 -0.742648E-08 0.264E-04 0.88 33.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9976412 Eh change -0.9850447E-05 Eh gradient norm : 0.0004985 Eh/α predicted -0.3893395E-05 ( -60.47%) displ. norm : 0.1316632 α lambda -0.8654344E-05 maximum displ.: 0.0882359 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 205 .............................. ........................................................................ 1 -172.9893528 -0.172989E+03 0.828E-03 0.88 0.0 T 2 -172.9893527 0.108673E-06 0.904E-03 0.88 1.0 T 3 -172.9893529 -0.282344E-06 0.564E-03 0.88 1.6 T 4 -172.9893530 -0.317923E-07 0.336E-03 0.88 2.6 T 5 -172.9893530 -0.696968E-07 0.883E-04 0.88 10.0 T 6 -172.9893530 -0.665696E-08 0.567E-04 0.88 15.6 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.070 sec * total energy : -170.9976513 Eh change -0.1009868E-04 Eh gradient norm : 0.0008810 Eh/α predicted -0.4365021E-05 ( -56.78%) displ. norm : 0.1593856 α lambda -0.9996673E-05 maximum displ.: 0.1027188 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 206 .............................. ........................................................................ 1 -172.9888287 -0.172989E+03 0.101E-02 0.88 0.0 T 2 -172.9888286 0.140272E-06 0.103E-02 0.88 1.0 T 3 -172.9888289 -0.261502E-06 0.746E-03 0.88 1.2 T 4 -172.9888289 -0.534448E-07 0.385E-03 0.88 2.3 T 5 -172.9888290 -0.116556E-06 0.984E-04 0.88 9.0 T 6 -172.9888290 -0.117751E-07 0.546E-04 0.88 16.3 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.070 sec * total energy : -170.9976635 Eh change -0.1219149E-04 Eh gradient norm : 0.0008357 Eh/α predicted -0.5057976E-05 ( -58.51%) displ. norm : 0.1661624 α lambda -0.9697105E-05 maximum displ.: 0.1092935 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 207 .............................. ........................................................................ 1 -172.9887642 -0.172989E+03 0.101E-02 0.88 0.0 T 2 -172.9887641 0.942092E-07 0.891E-03 0.88 1.0 T 3 -172.9887643 -0.140168E-06 0.723E-03 0.88 1.2 T 4 -172.9887644 -0.130797E-06 0.268E-03 0.88 3.3 T 5 -172.9887645 -0.755472E-07 0.724E-04 0.88 12.2 T 6 -172.9887645 -0.726115E-08 0.333E-04 0.88 26.6 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.070 sec * total energy : -170.9976760 Eh change -0.1256403E-04 Eh gradient norm : 0.0008208 Eh/α predicted -0.4911035E-05 ( -60.91%) displ. norm : 0.1931046 α lambda -0.1122548E-04 maximum displ.: 0.1276365 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 208 .............................. ........................................................................ 1 -172.9888141 -0.172989E+03 0.114E-02 0.88 0.0 T 2 -172.9888139 0.247320E-06 0.105E-02 0.88 1.0 T 3 -172.9888142 -0.260053E-06 0.884E-03 0.88 1.0 T 4 -172.9888142 -0.463127E-07 0.546E-03 0.88 1.6 T 5 -172.9888145 -0.281323E-06 0.719E-04 0.88 12.3 T 6 -172.9888145 -0.885146E-08 0.632E-04 0.88 14.0 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.070 sec * total energy : -170.9976909 Eh change -0.1489022E-04 Eh gradient norm : 0.0005720 Eh/α predicted -0.5708325E-05 ( -61.66%) displ. norm : 0.2452537 α lambda -0.1388938E-04 maximum displ.: 0.1621497 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 209 .............................. ........................................................................ 1 -172.9888272 -0.172989E+03 0.152E-02 0.88 0.0 T 2 -172.9888264 0.799507E-06 0.166E-02 0.88 1.0 T 3 -172.9888275 -0.104181E-05 0.107E-02 0.88 1.0 T 4 -172.9888274 0.798800E-07 0.888E-03 0.88 1.0 T 5 -172.9888278 -0.472407E-06 0.965E-04 0.88 9.2 T 6 -172.9888279 -0.720107E-08 0.856E-04 0.88 10.4 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.070 sec * total energy : -170.9977098 Eh change -0.1892279E-04 Eh gradient norm : 0.0005050 Eh/α predicted -0.7134717E-05 ( -62.30%) displ. norm : 0.3214324 α lambda -0.1787425E-04 maximum displ.: 0.2125014 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 210 .............................. ........................................................................ 1 -172.9886633 -0.172989E+03 0.204E-02 0.88 0.0 T 2 -172.9886611 0.221101E-05 0.258E-02 0.88 1.0 T 3 -172.9886642 -0.308089E-05 0.131E-02 0.88 1.0 T 4 -172.9886637 0.457429E-06 0.111E-02 0.88 1.0 T 5 -172.9886647 -0.951572E-06 0.155E-03 0.88 5.7 T 6 -172.9886647 -0.128462E-07 0.115E-03 0.88 7.7 T 7 -172.9886647 -0.204898E-07 0.366E-04 0.88 24.2 T 8 -172.9886647 0.652815E-08 0.343E-04 0.88 25.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.070 sec * total energy : -170.9977342 Eh change -0.2434243E-04 Eh gradient norm : 0.0008275 Eh/α predicted -0.9351761E-05 ( -61.58%) displ. norm : 0.4013233 α lambda -0.2214708E-04 maximum displ.: 0.2649850 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 211 .............................. ........................................................................ 1 -172.9883161 -0.172988E+03 0.260E-02 0.88 0.0 T 2 -172.9883121 0.402895E-05 0.348E-02 0.88 1.0 T 3 -172.9883180 -0.589045E-05 0.161E-02 0.88 1.0 T 4 -172.9883171 0.863372E-06 0.138E-02 0.88 1.0 T 5 -172.9883187 -0.155557E-05 0.233E-03 0.88 3.8 T 6 -172.9883187 -0.315951E-07 0.149E-03 0.88 5.9 T 7 -172.9883187 -0.385342E-07 0.482E-04 0.88 18.4 T 8 -172.9883187 0.856912E-08 0.432E-04 0.88 20.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9977647 Eh change -0.3049564E-04 Eh gradient norm : 0.0011909 Eh/α predicted -0.1187149E-04 ( -61.07%) displ. norm : 0.4782359 α lambda -0.2701622E-04 maximum displ.: 0.3164585 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 212 .............................. ........................................................................ 1 -172.9880441 -0.172988E+03 0.317E-02 0.89 0.0 T 2 -172.9880368 0.732516E-05 0.462E-02 0.89 1.0 T 3 -172.9880475 -0.107474E-04 0.182E-02 0.89 1.0 T 4 -172.9880460 0.148707E-05 0.162E-02 0.89 1.0 T 5 -172.9880483 -0.228003E-05 0.301E-03 0.89 2.9 T 6 -172.9880484 -0.627631E-07 0.182E-03 0.89 4.9 T 7 -172.9880484 -0.603351E-07 0.598E-04 0.89 14.8 T 8 -172.9880484 0.991236E-08 0.500E-04 0.89 17.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9977986 Eh change -0.3397501E-04 Eh gradient norm : 0.0014224 Eh/α predicted -0.1488473E-04 ( -56.19%) displ. norm : 0.3878108 α lambda -0.2179664E-04 maximum displ.: 0.2596481 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 213 .............................. ........................................................................ 1 -172.9883904 -0.172988E+03 0.254E-02 0.89 0.0 T 2 -172.9883859 0.443688E-05 0.373E-02 0.89 1.0 T 3 -172.9883927 -0.680691E-05 0.144E-02 0.89 1.0 T 4 -172.9883917 0.998568E-06 0.121E-02 0.89 1.0 T 5 -172.9883932 -0.148258E-05 0.264E-03 0.89 3.4 T 6 -172.9883933 -0.484343E-07 0.143E-03 0.89 6.2 T 7 -172.9883933 -0.448869E-07 0.512E-04 0.89 17.3 T 8 -172.9883933 0.423705E-08 0.379E-04 0.89 23.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9978261 Eh change -0.2744840E-04 Eh gradient norm : 0.0012121 Eh/α predicted -0.1163097E-04 ( -57.63%) displ. norm : 0.3519408 α lambda -0.2165243E-04 maximum displ.: 0.2375541 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 214 .............................. ........................................................................ 1 -172.9890244 -0.172989E+03 0.228E-02 0.89 0.0 T 2 -172.9890211 0.332705E-05 0.328E-02 0.89 1.0 T 3 -172.9890262 -0.510348E-05 0.131E-02 0.89 1.0 T 4 -172.9890256 0.639288E-06 0.115E-02 0.89 1.0 T 5 -172.9890266 -0.104425E-05 0.225E-03 0.89 3.9 T 6 -172.9890267 -0.403162E-07 0.135E-03 0.89 6.6 T 7 -172.9890267 -0.300227E-07 0.433E-04 0.89 20.5 T 8 -172.9890267 0.348948E-08 0.329E-04 0.89 26.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9978534 Eh change -0.2726765E-04 Eh gradient norm : 0.0009263 Eh/α predicted -0.1142431E-04 ( -58.10%) displ. norm : 0.3784611 α lambda -0.2517681E-04 maximum displ.: 0.2559828 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 215 .............................. ........................................................................ 1 -172.9893298 -0.172989E+03 0.231E-02 0.89 0.0 T 2 -172.9893274 0.238733E-05 0.305E-02 0.89 1.0 T 3 -172.9893314 -0.401089E-05 0.142E-02 0.90 1.0 T 4 -172.9893308 0.562310E-06 0.106E-02 0.90 1.0 T 5 -172.9893319 -0.107802E-05 0.226E-03 0.89 3.9 T 6 -172.9893319 -0.430211E-07 0.124E-03 0.89 7.2 T 7 -172.9893320 -0.349512E-07 0.504E-04 0.90 17.6 T 8 -172.9893320 0.147142E-08 0.291E-04 0.89 30.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.070 sec * total energy : -170.9978850 Eh change -0.3167773E-04 Eh gradient norm : 0.0009582 Eh/α predicted -0.1339177E-04 ( -57.72%) displ. norm : 0.4036061 α lambda -0.2746935E-04 maximum displ.: 0.2734709 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 216 .............................. ........................................................................ 1 -172.9893651 -0.172989E+03 0.230E-02 0.89 0.0 T 2 -172.9893642 0.874932E-06 0.240E-02 0.89 1.0 T 3 -172.9893659 -0.165725E-05 0.164E-02 0.89 1.0 T 4 -172.9893659 -0.938471E-07 0.113E-02 0.89 1.0 T 5 -172.9893667 -0.773920E-06 0.176E-03 0.89 5.0 T 6 -172.9893668 -0.370287E-07 0.129E-03 0.89 6.9 T 7 -172.9893668 -0.205909E-07 0.522E-04 0.89 17.0 T 8 -172.9893668 0.189885E-09 0.243E-04 0.89 36.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.070 sec * total energy : -170.9979184 Eh change -0.3338412E-04 Eh gradient norm : 0.0011833 Eh/α predicted -0.1473220E-04 ( -55.87%) displ. norm : 0.3953165 α lambda -0.2605389E-04 maximum displ.: 0.2652085 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 217 .............................. ........................................................................ 1 -172.9894654 -0.172989E+03 0.215E-02 0.89 0.0 T 2 -172.9894657 -0.340696E-06 0.175E-02 0.89 1.0 T 3 -172.9894657 0.279917E-07 0.173E-02 0.89 1.0 T 4 -172.9894664 -0.711212E-06 0.744E-03 0.89 1.2 T 5 -172.9894668 -0.370506E-06 0.227E-03 0.89 3.9 T 6 -172.9894668 -0.399560E-07 0.963E-04 0.89 9.2 T 7 -172.9894668 -0.705040E-08 0.700E-04 0.89 12.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -170.9979483 Eh change -0.2986725E-04 Eh gradient norm : 0.0014736 Eh/α predicted -0.1393543E-04 ( -53.34%) displ. norm : 0.3535460 α lambda -0.2359893E-04 maximum displ.: 0.2341687 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 218 .............................. ........................................................................ 1 -172.9892794 -0.172989E+03 0.195E-02 0.89 0.0 T 2 -172.9892795 -0.154694E-06 0.166E-02 0.89 1.0 T 3 -172.9892794 0.166555E-06 0.178E-02 0.89 1.0 T 4 -172.9892801 -0.693926E-06 0.650E-03 0.89 1.4 T 5 -172.9892804 -0.329452E-06 0.193E-03 0.89 4.6 T 6 -172.9892804 -0.465431E-07 0.784E-04 0.89 11.3 T 7 -172.9892804 -0.134369E-08 0.694E-04 0.89 12.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.070 sec * total energy : -170.9979738 Eh change -0.2550532E-04 Eh gradient norm : 0.0014503 Eh/α predicted -0.1245652E-04 ( -51.16%) displ. norm : 0.2915227 α lambda -0.2040832E-04 maximum displ.: 0.1856255 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 219 .............................. ........................................................................ 1 -172.9898180 -0.172990E+03 0.183E-02 0.89 0.0 T 2 -172.9898170 0.972435E-06 0.239E-02 0.89 1.0 T 3 -172.9898190 -0.194450E-05 0.113E-02 0.89 1.0 T 4 -172.9898187 0.235991E-06 0.723E-03 0.89 1.2 T 5 -172.9898193 -0.507424E-06 0.149E-03 0.89 6.0 T 6 -172.9898193 -0.586612E-07 0.666E-04 0.89 13.3 T 7 -172.9898193 -0.330783E-08 0.623E-04 0.89 14.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.070 sec * total energy : -170.9979956 Eh change -0.2177111E-04 Eh gradient norm : 0.0011129 Eh/α predicted -0.1059375E-04 ( -51.34%) displ. norm : 0.2733778 α lambda -0.2003472E-04 maximum displ.: 0.1620340 α in ANC's #1, #5, #4, ... * RMSD in coord.: 0.6474421 α energy gain -0.6781154E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9394587716534720E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010005 0.010052 0.010106 0.010135 0.010173 0.010233 0.010293 0.010457 0.010528 0.010682 0.010767 Highest eigenvalues 1.996262 2.101287 2.194004 2.382875 2.484188 2.511781 ........................................................................ .............................. CYCLE 220 .............................. ........................................................................ 1 -172.9892618 -0.172989E+03 0.201E-02 0.88 0.0 T 2 -172.9892595 0.233674E-05 0.316E-02 0.89 1.0 T 3 -172.9892632 -0.370574E-05 0.104E-02 0.89 1.0 T 4 -172.9892627 0.474514E-06 0.570E-03 0.89 1.6 T 5 -172.9892634 -0.654717E-06 0.219E-03 0.88 4.0 T 6 -172.9892634 -0.473843E-07 0.712E-04 0.89 12.5 T 7 -172.9892634 -0.918516E-08 0.541E-04 0.89 16.4 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9980157 Eh change -0.2012877E-04 Eh gradient norm : 0.0010406 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0279079 α lambda -0.1107051E-05 maximum displ.: 0.0100446 α in ANC's #8, #7, #9, ... ........................................................................ .............................. CYCLE 221 .............................. ........................................................................ 1 -172.9896370 -0.172990E+03 0.395E-03 0.89 0.0 T 2 -172.9896370 -0.698530E-07 0.295E-03 0.89 3.0 T 3 -172.9896370 0.273960E-07 0.363E-03 0.89 2.4 T 4 -172.9896371 -0.548110E-07 0.812E-04 0.89 10.9 T 5 -172.9896371 -0.136701E-07 0.951E-04 0.89 9.3 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.070 sec * total energy : -170.9980239 Eh change -0.8236314E-05 Eh gradient norm : 0.0005536 Eh/α predicted -0.3640686E-05 ( -55.80%) displ. norm : 0.0928844 α lambda -0.1554828E-04 maximum displ.: 0.0347191 α in ANC's #8, #7, #9, ... ........................................................................ .............................. CYCLE 222 .............................. ........................................................................ 1 -172.9900335 -0.172990E+03 0.943E-03 0.89 0.0 T 2 -172.9900337 -0.184680E-06 0.799E-03 0.89 1.1 T 3 -172.9900337 -0.295314E-07 0.825E-03 0.89 1.1 T 4 -172.9900339 -0.200000E-06 0.279E-03 0.89 3.2 T 5 -172.9900340 -0.117312E-06 0.197E-03 0.89 4.5 T 6 -172.9900340 -0.184503E-07 0.336E-04 0.89 26.4 T 7 -172.9900340 -0.124348E-08 0.252E-04 0.89 35.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9980398 Eh change -0.1591365E-04 Eh gradient norm : 0.0013318 Eh/α predicted -0.7804970E-05 ( -50.95%) displ. norm : 0.0982612 α lambda -0.1034569E-04 maximum displ.: 0.0405391 α in ANC's #8, #7, #9, ... ........................................................................ .............................. CYCLE 223 .............................. ........................................................................ 1 -172.9896690 -0.172990E+03 0.887E-03 0.89 0.0 T 2 -172.9896691 -0.635344E-07 0.710E-03 0.89 1.2 T 3 -172.9896690 0.756272E-07 0.837E-03 0.89 1.1 T 4 -172.9896693 -0.228001E-06 0.202E-03 0.89 4.4 T 5 -172.9896694 -0.125048E-06 0.160E-03 0.89 5.5 T 6 -172.9896694 -0.103272E-07 0.307E-04 0.89 28.9 T 7 -172.9896694 -0.871779E-09 0.167E-04 0.89 53.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9980501 Eh change -0.1021915E-04 Eh gradient norm : 0.0009876 Eh/α predicted -0.5195643E-05 ( -49.16%) displ. norm : 0.0748726 α lambda -0.5891229E-05 maximum displ.: 0.0340097 α in ANC's #8, #7, #1, ... ........................................................................ .............................. CYCLE 224 .............................. ........................................................................ 1 -172.9895123 -0.172990E+03 0.586E-03 0.89 0.0 T 2 -172.9895123 -0.140982E-07 0.451E-03 0.89 2.0 T 3 -172.9895123 0.541200E-07 0.551E-03 0.89 1.6 T 4 -172.9895124 -0.100063E-06 0.120E-03 0.89 7.4 T 5 -172.9895124 -0.451948E-07 0.675E-04 0.89 13.1 T 6 -172.9895124 -0.368848E-08 0.191E-04 0.89 46.6 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.071 sec * total energy : -170.9980565 Eh change -0.6455530E-05 Eh gradient norm : 0.0005265 Eh/α predicted -0.2953313E-05 ( -54.25%) displ. norm : 0.0907774 α lambda -0.6729764E-05 maximum displ.: 0.0428116 α in ANC's #8, #7, #1, ... ........................................................................ .............................. CYCLE 225 .............................. ........................................................................ 1 -172.9893310 -0.172989E+03 0.653E-03 0.89 0.0 T 2 -172.9893310 0.509503E-07 0.575E-03 0.89 1.5 T 3 -172.9893310 -0.745369E-07 0.594E-03 0.89 1.5 T 4 -172.9893310 0.336960E-07 0.224E-03 0.89 4.0 T 5 -172.9893312 -0.184443E-06 0.940E-04 0.89 9.4 T 6 -172.9893312 -0.543403E-08 0.311E-04 0.89 28.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.070 sec * total energy : -170.9980640 Eh change -0.7513053E-05 Eh gradient norm : 0.0007202 Eh/α predicted -0.3377513E-05 ( -55.04%) displ. norm : 0.1248464 α lambda -0.8454519E-05 maximum displ.: 0.0581877 α in ANC's #8, #7, #1, ... ........................................................................ .............................. CYCLE 226 .............................. ........................................................................ 1 -172.9891212 -0.172989E+03 0.888E-03 0.89 0.0 T 2 -172.9891210 0.237692E-06 0.968E-03 0.89 1.0 T 3 -172.9891214 -0.422928E-06 0.659E-03 0.89 1.3 T 4 -172.9891213 0.771992E-07 0.379E-03 0.89 2.3 T 5 -172.9891215 -0.224903E-06 0.113E-03 0.89 7.8 T 6 -172.9891215 -0.434548E-08 0.465E-04 0.89 19.1 T 7 -172.9891216 -0.799224E-08 0.169E-04 0.89 52.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.071 sec * total energy : -170.9980728 Eh change -0.8731902E-05 Eh gradient norm : 0.0011721 Eh/α predicted -0.4261942E-05 ( -51.19%) displ. norm : 0.1216734 α lambda -0.7138714E-05 maximum displ.: 0.0567986 α in ANC's #8, #7, #1, ... ........................................................................ .............................. CYCLE 227 .............................. ........................................................................ 1 -172.9891763 -0.172989E+03 0.820E-03 0.89 0.0 T 2 -172.9891761 0.164546E-06 0.866E-03 0.89 1.0 T 3 -172.9891764 -0.285551E-06 0.645E-03 0.89 1.4 T 4 -172.9891763 0.962537E-07 0.255E-03 0.89 3.5 T 5 -172.9891766 -0.227592E-06 0.104E-03 0.89 8.6 T 6 -172.9891766 -0.754250E-08 0.362E-04 0.89 24.5 T 7 -172.9891766 -0.320222E-08 0.174E-04 0.89 50.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -170.9980798 Eh change -0.7058565E-05 Eh gradient norm : 0.0009450 Eh/α predicted -0.3594849E-05 ( -49.07%) displ. norm : 0.0944338 α lambda -0.4805537E-05 maximum displ.: 0.0438420 α in ANC's #8, #7, #1, ... ........................................................................ .............................. CYCLE 228 .............................. ........................................................................ 1 -172.9894684 -0.172989E+03 0.648E-03 0.89 0.0 T 2 -172.9894682 0.194826E-06 0.822E-03 0.89 1.1 T 3 -172.9894685 -0.287600E-06 0.417E-03 0.89 2.1 T 4 -172.9894684 0.375128E-07 0.233E-03 0.89 3.8 T 5 -172.9894685 -0.792385E-07 0.916E-04 0.89 9.7 T 6 -172.9894685 -0.574198E-08 0.218E-04 0.89 40.6 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.070 sec * total energy : -170.9980848 Eh change -0.5013411E-05 Eh gradient norm : 0.0004589 Eh/α predicted -0.2413477E-05 ( -51.86%) displ. norm : 0.0866254 α lambda -0.4072154E-05 maximum displ.: 0.0400884 α in ANC's #7, #8, #1, ... ........................................................................ .............................. CYCLE 229 .............................. ........................................................................ 1 -172.9896404 -0.172990E+03 0.574E-03 0.89 0.0 T 2 -172.9896403 0.759501E-07 0.629E-03 0.89 1.4 T 3 -172.9896404 -0.130202E-06 0.402E-03 0.89 2.2 T 4 -172.9896405 -0.178109E-07 0.247E-03 0.89 3.6 T 5 -172.9896405 -0.325978E-07 0.708E-04 0.89 12.5 T 6 -172.9896405 -0.354851E-08 0.308E-04 0.89 28.8 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.070 sec * total energy : -170.9980894 Eh change -0.4517847E-05 Eh gradient norm : 0.0005324 Eh/α predicted -0.2044984E-05 ( -54.74%) displ. norm : 0.1093524 α lambda -0.4536319E-05 maximum displ.: 0.0492092 α in ANC's #7, #8, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 229 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0592326 Eh -37.1690 kcal/mol total RMSD : 3.2256822 a0 1.7070 Å total power (kW/mol): -0.6791051 (step) -3.7513 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 41.456 sec optimizer setup ... 0 min, 0.001 sec ( 0.002%) model hessian ... 0 min, 1.801 sec ( 4.345%) ANC generation ... 0 min, 0.099 sec ( 0.238%) coordinate transformation ... 0 min, 0.024 sec ( 0.058%) single point calculation ... 0 min, 39.067 sec ( 94.237%) optimization log ... 0 min, 0.109 sec ( 0.264%) hessian update ... 0 min, 0.019 sec ( 0.047%) rational function ... 0 min, 0.079 sec ( 0.190%) ================ final structure: ================ 127 xtb: 6.5.1 (b24c23e) N -2.77348683975874 -4.13089664025653 2.04451098505390 C -1.88129323370810 -5.16619901855457 1.55764509453527 C -1.98798545607390 -6.39274138501795 2.46348701933912 N -3.33440979873355 -6.46415354433266 3.01966198097591 C -4.32967512971682 -6.81969675683395 2.01224423382513 C -5.70517463460881 -6.47329117088487 2.56731585444200 N -5.65443869758527 -5.13197523524934 3.11021522616779 Mo -3.90049540514331 -4.19474301952670 3.63201689074748 N -3.15883103010938 -5.15639904730224 5.23739364927564 C -3.70883469400880 -6.47703153064547 5.42997793474891 C -3.38524694242811 -7.34961335796853 4.18668723047754 H -4.79906115877898 -6.40318247728900 5.51811269088307 H -3.34258598399872 -6.96399082654903 6.33516452249802 H -4.14660327162526 -8.12171241544098 4.06550559544377 H -2.42462178497716 -7.85224777041688 4.31773633464005 H -6.44284704389753 -6.55462303366556 1.75930280294149 H -5.97713226069991 -7.20388825890206 3.34661626421885 H -4.15429216447953 -6.21810834364325 1.11700763958826 H -4.27415819305987 -7.88459037647638 1.74635012587382 H -0.83639701529114 -4.82472003288099 1.54527994753029 H -2.14278529775084 -5.43870788352236 0.52608449942281 H -1.29060874825665 -6.28119398810801 3.29703277714659 H -1.73326045630834 -7.30500000489430 1.90590295331279 C -4.23997052808925 3.72329009150055 2.71211393414201 C -5.51013041367418 2.88894116384854 2.82992589955801 C -5.39921613968711 1.82314091999406 3.92235523860584 O -4.38573303073825 0.85983999979882 3.64722586616902 C -4.75970539506426 -0.22201400316550 2.87167263978333 O -5.95151777773063 -0.41500735437147 2.58030983643239 N -3.72025237785764 -0.97153340647714 2.57489957389266 C -4.00402581258772 -2.14645157792544 1.82677044715926 C -2.75637752507526 -2.88142126438928 1.28935681391401 C -2.89868702044833 -3.07797697591185 -0.24455177187064 C -1.56636260308340 -3.04110628158777 -0.99014390015803 C -0.91727336798965 -1.65893037551358 -0.85106883589669 C -1.23094060843195 -1.02517483565578 0.51164518331262 C -1.46373543229056 -2.08771864677100 1.57995117057775 C -8.33019151736043 0.42504385598873 10.20465347240889 C -8.56052390124844 -0.70350048692100 9.20602271630583 C -7.55848129386760 -0.62859121230863 8.05832852476800 O -7.83773687922588 -1.67531536952552 7.10651660593611 C -6.84113193394773 -2.45643989148932 6.68753622930392 O -5.66447011749150 -2.31908093906727 6.99569295161808 N -7.32325154751926 -3.43452060756011 5.89884083506098 C -6.54735986458207 -4.42418060603814 5.19640706736702 C -6.88423776399177 -4.58817295091466 3.68872309817684 C -8.15256761525584 -5.46223653240952 3.54834872003083 C -8.86341516569604 -5.24382412990558 2.21392847210970 C -9.48687003861280 -3.84535445286560 2.15924204490407 C -8.66201045635261 -2.84163686314258 2.97549608463622 C -7.18265058045249 -3.22369312941797 3.02182111730430 C -1.88947659141786 2.25641734094937 8.31986154245267 C -2.13346284361687 0.86842659943815 7.73928164717505 C -1.72652037349754 0.80388535066967 6.26749825392854 O -2.09222617439822 -0.43989008645435 5.65591400548861 C -1.20916088141499 -1.46672857428498 5.77509479395734 O -0.18687484010446 -1.40207873644602 6.43297766572205 N -1.60200135122903 -2.50856157261242 5.02282872992597 C -1.06983893526468 -3.82545268694361 5.26898366670594 C -1.99533555294327 -4.80053426423405 6.06034460474426 C -2.50126257873376 -4.12975997684993 7.36201443789357 C -1.41054235277145 -3.97863447420069 8.42086243631078 C -0.82160140838749 -5.33466144454340 8.84876247614684 C -1.23704687373449 -6.45434661587403 7.89599537342217 C -1.08059278734168 -6.00479518656553 6.44396582656074 H -4.06553729746639 4.27478582952376 3.63235360228098 H -4.32869924568099 4.42687644250441 1.88961061162838 H -3.38614048971212 3.07288561456618 2.53036268771219 H -5.71741553758674 2.37943631297851 1.88546447497749 H -6.36217452233286 3.52604387435703 3.06968906058922 H -6.35753223305575 1.29817657441897 4.03608246149965 H -5.10843999034598 2.26986795601594 4.87730111233261 H -3.98091331213572 -1.73632346055339 4.09182535686543 H -4.73926538097391 -1.93833683814768 1.02383932276706 H -4.49453016661162 -2.90717142940497 2.50443048564082 H -3.44374667117071 -4.00531107729959 -0.44376289973179 H -3.51295847357300 -2.26255452231014 -0.63282900620040 H -1.74170166740467 -3.26038566316502 -2.04353855915427 H -0.89498946179507 -3.80458083801286 -0.60089480907880 H 0.16131753443092 -1.75977621368769 -0.96895343341660 H -1.27667855286594 -0.99735189751399 -1.63869134712843 H -2.13127221325937 -0.40899096080454 0.46105037887198 H -0.41298844443402 -0.37277075982731 0.82062991362567 H -0.60405767975170 -2.76089134803036 1.61485837869441 H -1.57858940179910 -1.61994229768776 2.55842521089730 H -8.44296507433001 1.39090597752786 9.72010791715792 H -7.32975397284135 0.36356238958539 10.62535423289742 H -9.05262829904781 0.35323490015707 11.01158382430914 H -9.56604095433905 -0.63881966035291 8.78936457865423 H -8.45666670931593 -1.67063425203422 9.70075566803543 H -6.52891100919456 -0.74504389251481 8.41154474593802 H -7.64418387790100 0.32190256833679 7.52164530143326 H -8.32409068858911 -3.42956305016606 5.77432088864596 H -6.68885930725061 -5.39344630242393 5.69843066926635 H -5.49123366266105 -4.11808977229846 5.20517853138144 H -7.91664561437327 -6.51456478492151 3.69146853019573 H -8.83931163736625 -5.18042316708363 4.34866059110342 H -9.63837372161190 -5.99870361312362 2.08699376643413 H -8.15040550498563 -5.35484802719333 1.39717016029368 H -9.54477047782102 -3.51677618201181 1.12212453976676 H -10.50197527082212 -3.87091065153131 2.55445238032044 H -9.05525685678100 -2.76104324825906 3.99006060519914 H -8.72875352544522 -1.84478512269216 2.53641853225460 H -6.62536825152621 -2.42815582777343 3.52254978133881 H -6.81820125038033 -3.26387679440465 1.98944115128511 H -2.17989226849182 2.27464581256715 9.36592074691490 H -2.47159735813872 2.99851376757338 7.78028374682930 H -0.83715499626495 2.51382574896900 8.24324948977896 H -1.55577333427602 0.12184380507693 8.28862623993923 H -3.19102352240669 0.60006201507294 7.81490214872646 H -0.64483419668712 0.94085943660490 6.16677191010993 H -2.25406918394742 1.55585968844480 5.67621990849874 H -2.60713807813995 -2.52802191376654 4.74518763943797 H -0.13262539448118 -3.68855896510547 5.81573769127339 H -0.85098545298408 -4.27836664282765 4.29319725528255 H -2.92156391755893 -3.14632108342265 7.12517382655525 H -3.32449326228561 -4.72883809780996 7.76077082985206 H -0.63052096563940 -3.32689983554811 8.02231878760593 H -1.83976734571404 -3.46350891059834 9.28185420811302 H -1.15320632338965 -5.58448078938033 9.85590833943021 H 0.26543792776188 -5.26103838813766 8.86767479721022 H -2.26623793590449 -6.74731964423160 8.10439361081030 H -0.60412907980467 -7.32569095501456 8.06534586212878 H -1.25245498571574 -6.83976006562558 5.76846132718423 H -0.04017754731994 -5.70586621977602 6.31107219598951 N -4.20743520112729 -2.57137537618507 4.62356762935280 H -4.51414220870994 -2.35543786263680 5.54814666027301 Bond Distances (Angstroems) --------------------------- N1-C2=1.4508 N1-Mo8=1.9479 N1-C32=1.4600 C2-N1=1.4508 C2-C3=1.5285 C2-H20=1.0993 C2-H21=1.0985 C3-C2=1.5285 C3-N4=1.4585 C3-H22=1.0925 C3-H23=1.0991 N4-C3=1.4585 N4-C5=1.4601 N4-Mo8=2.4178 N4-C11=1.4658 C5-N4=1.4601 C5-C6=1.5232 C5-H18=1.0928 C5-H19=1.0990 C6-C5=1.5232 C6-N7=1.4479 C6-H16=1.0971 C6-H17=1.1023 N7-C6=1.4479 N7-Mo8=2.0560 N7-C46=1.4638 Mo8-N1=1.9479 Mo8-N4=2.4178 Mo8-N7=2.0560 Mo8-N9=2.0130 Mo8-C31=2.7322 Mo8-H75=1.8117 Mo8-H95=2.2386 Mo8-N126=1.9268 N9-Mo8=2.0130 N9-C10=1.4435 N9-C60=1.4689 C10-N9=1.4435 C10-C11=1.5530 C10-H12=1.0963 C10-H13=1.0912 C11-N4=1.4658 C11-C10=1.5530 C11-H14=1.0911 C11-H15=1.0921 H12-C10=1.0963 H13-C10=1.0912 H14-C11=1.0911 H15-C11=1.0921 H16-C6=1.0971 H17-C6=1.1023 H18-C5=1.0928 H19-C5=1.0990 H20-C2=1.0993 H21-C2=1.0985 H22-C3=1.0925 H23-C3=1.0991 C24-C25=1.5242 C24-H66=1.0869 C24-H67=1.0860 C24-H68=1.0886 C25-C24=1.5242 C25-C26=1.5302 C25-H69=1.0930 C25-H70=1.0906 C26-C25=1.5302 C26-O27=1.4251 C26-H71=1.0986 C26-H72=1.0936 O27-C26=1.4251 O27-C28=1.3827 C28-O27=1.3827 C28-O29=1.2420 C28-N30=1.3154 O29-C28=1.2420 N30-C28=1.3154 N30-C31=1.4215 C31-Mo8=2.7322 C31-N30=1.4215 C31-C32=1.5445 C31-H74=1.1084 C31-H75=1.1307 C32-N1=1.4600 C32-C31=1.5445 C32-C33=1.5530 C32-C37=1.5445 C33-C32=1.5530 C33-C34=1.5272 C33-H76=1.0939 C33-H77=1.0922 C34-C33=1.5272 C34-C35=1.5333 C34-H78=1.0902 C34-H79=1.0886 C35-C34=1.5333 C35-C36=1.5353 C35-H80=1.0897 C35-H81=1.0896 C36-C35=1.5353 C36-C37=1.5246 C36-H82=1.0922 C36-H83=1.0909 C37-C32=1.5445 C37-C36=1.5246 C37-H84=1.0924 C37-H85=1.0906 C38-C39=1.5244 C38-H86=1.0865 C38-H87=1.0870 C38-H88=1.0855 C39-C38=1.5244 C39-C40=1.5254 C39-H89=1.0903 C39-H90=1.0913 C40-C39=1.5254 C40-O41=1.4421 C40-H91=1.0947 C40-H92=1.0949 O41-C40=1.4421 O41-C42=1.3338 C42-O41=1.3338 C42-O43=1.2241 C42-N44=1.3458 O43-C42=1.2241 N44-C42=1.3458 N44-C45=1.4404 N44-H93=1.0086 C45-N44=1.4404 C45-C46=1.5535 C45-H94=1.1007 C45-H95=1.0996 C46-N7=1.4638 C46-C45=1.5535 C46-C47=1.5467 C46-C51=1.5478 C47-C46=1.5467 C47-C48=1.5276 C47-H96=1.0879 C47-H97=1.0916 C48-C47=1.5276 C48-C49=1.5321 C48-H98=1.0893 C48-H99=1.0899 C49-C48=1.5321 C49-C50=1.5343 C49-H100=1.0895 C49-H101=1.0896 C50-C49=1.5343 C50-C51=1.5286 C50-H102=1.0911 C50-H103=1.0913 C51-C46=1.5478 C51-C50=1.5286 C51-H104=1.0928 C51-H105=1.0956 C52-C53=1.5242 C52-H106=1.0858 C52-H107=1.0866 C52-H108=1.0861 C53-C52=1.5242 C53-C54=1.5284 C53-H109=1.0922 C53-H110=1.0937 C54-C53=1.5284 C54-O55=1.4334 C54-H111=1.0950 C54-H112=1.0924 O55-C54=1.4334 O55-C56=1.3596 C56-O55=1.3596 C56-O57=1.2174 C56-N58=1.3437 O57-C56=1.2174 N58-C56=1.3437 N58-C59=1.4415 N58-H113=1.0430 C59-N58=1.4415 C59-C60=1.5600 C59-H114=1.0936 C59-H115=1.0978 C60-N9=1.4689 C60-C59=1.5600 C60-C61=1.5493 C60-C65=1.5602 C61-C60=1.5493 C61-C62=1.5276 C61-H116=1.0954 C61-H117=1.0934 C62-C61=1.5276 C62-C63=1.5391 C62-H118=1.0918 C62-H119=1.0913 C63-C62=1.5391 C63-C64=1.5278 C63-H120=1.0894 C63-H121=1.0897 C64-C63=1.5278 C64-C65=1.5281 C64-H122=1.0902 C64-H123=1.0902 C65-C60=1.5602 C65-C64=1.5281 C65-H124=1.0877 C65-H125=1.0906 H66-C24=1.0869 H67-C24=1.0860 H68-C24=1.0886 H69-C25=1.0930 H70-C25=1.0906 H71-C26=1.0986 H72-C26=1.0936 H73-N126=1.0156 H74-C31=1.1084 H75-Mo8=1.8117 H75-C31=1.1307 H76-C33=1.0939 H77-C33=1.0922 H78-C34=1.0902 H79-C34=1.0886 H80-C35=1.0897 H81-C35=1.0896 H82-C36=1.0922 H83-C36=1.0909 H84-C37=1.0924 H85-C37=1.0906 H86-C38=1.0865 H87-C38=1.0870 H88-C38=1.0855 H89-C39=1.0903 H90-C39=1.0913 H91-C40=1.0947 H92-C40=1.0949 H93-N44=1.0086 H94-C45=1.1007 H95-Mo8=2.2386 H95-C45=1.0996 H96-C47=1.0879 H97-C47=1.0916 H98-C48=1.0893 H99-C48=1.0899 H100-C49=1.0895 H101-C49=1.0896 H102-C50=1.0911 H103-C50=1.0913 H104-C51=1.0928 H105-C51=1.0956 H106-C52=1.0858 H107-C52=1.0866 H108-C52=1.0861 H109-C53=1.0922 H110-C53=1.0937 H111-C54=1.0950 H112-C54=1.0924 H113-N58=1.0430 H114-C59=1.0936 H115-C59=1.0978 H116-C61=1.0954 H117-C61=1.0934 H118-C62=1.0918 H119-C62=1.0913 H120-C63=1.0894 H121-C63=1.0897 H122-C64=1.0902 H123-C64=1.0902 H124-C65=1.0877 H125-C65=1.0906 N126-Mo8=1.9268 N126-H73=1.0156 N126-H127=0.9978 H127-N126=0.9978 C H Rav=1.0929 sigma=0.0063 Rmin=1.0855 Rmax=1.1307 69 C C Rav=1.5362 sigma=0.0116 Rmin=1.5232 Rmax=1.5602 30 N H Rav=1.0162 sigma=0.0167 Rmin=0.9978 Rmax=1.0430 4 N C Rav=1.4285 sigma=0.0486 Rmin=1.3154 Rmax=1.4689 15 O C Rav=1.3400 sigma=0.0861 Rmin=1.2174 Rmax=1.4421 9 Mo H Rav=2.0251 sigma=0.2134 Rmin=1.8117 Rmax=2.2386 2 Mo C Rav=2.7322 sigma=0.0000 Rmin=2.7322 Rmax=2.7322 1 Mo N Rav=2.0723 sigma=0.1788 Rmin=1.9268 Rmax=2.4178 5 selected bond angles (degree) -------------------- Mo8-N1-C2=127.29 C32-N1-C2=115.46 C32-N1-Mo8=117.15 C3-C2-N1=109.32 H20-C2-N1=111.51 H20-C2-C3=108.80 H21-C2-N1=110.23 H21-C2-C3=109.93 H21-C2-H20=107.02 N4-C3-C2=109.25 H22-C3-C2=109.01 H22-C3-N4=107.66 H23-C3-C2=110.44 H23-C3-N4=111.52 H23-C3-H22=108.90 C5-N4-C3=112.21 Mo8-N4-C3=105.47 Mo8-N4-C5=104.11 C11-N4-C3=111.42 C11-N4-C5=112.25 C11-N4-Mo8=110.93 C6-C5-N4=107.98 H18-C5-N4=108.77 H18-C5-C6=108.56 H19-C5-N4=111.62 H19-C5-C6=110.74 H19-C5-H18=109.09 N7-C6-C5=108.40 H16-C6-C5=108.78 H16-C6-N7=111.62 H17-C6-C5=109.25 H17-C6-N7=110.95 H17-C6-H16=107.80 Mo8-N7-C6=123.19 C46-N7-C6=117.57 C46-N7-Mo8=116.56 N4-Mo8-N1= 71.87 N7-Mo8-N1=107.56 N7-Mo8-N4= 73.00 N9-Mo8-N1=116.90 N9-Mo8-N4= 70.57 N9-Mo8-N7=107.39 C31-Mo8-N1= 57.24 C31-Mo8-N4=123.04 C31-Mo8-N7= 98.15 C31-Mo8-N9=154.03 H75-Mo8-N1= 70.07 H75-Mo8-N4=125.89 H75-Mo8-N7= 83.47 H75-Mo8-N9=163.08 H75-Mo8-C31= 16.97 H95-Mo8-N1=169.34 H95-Mo8-N4=112.12 H95-Mo8-N7= 65.65 H95-Mo8-N9= 73.60 H95-Mo8-C31=114.31 H95-Mo8-H75=100.37 N126-Mo8-N1=118.94 N126-Mo8-N4=163.42 N126-Mo8-N7=112.26 N126-Mo8-N9= 92.91 N126-Mo8-C31= 72.68 N126-Mo8-H75= 70.69 N126-Mo8-H95= 59.76 C10-N9-Mo8=113.77 C60-N9-Mo8=128.53 C60-N9-C10=116.66 C11-C10-N9=109.14 H12-C10-N9=109.15 H12-C10-C11=108.02 H13-C10-N9=113.02 H13-C10-C11=110.09 H13-C10-H12=107.29 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8= 2.37 C3-C2-N1-C32=178.73 H20-C2-N1-Mo8=242.03 H20-C2-N1-C32= 58.38 H21-C2-N1-Mo8=123.31 H21-C2-N1-C32=299.66 N4-C3-C2-N1= 30.23 N4-C3-C2-H20=152.21 N4-C3-C2-H21=269.11 H22-C3-C2-N1=272.83 H22-C3-C2-H20= 34.82 H22-C3-C2-H21=151.71 H23-C3-C2-N1=153.23 H23-C3-C2-H20=275.22 H23-C3-C2-H21= 32.11 C5-N4-C3-C2= 70.58 C5-N4-C3-H22=188.82 C5-N4-C3-H23=308.22 Mo8-N4-C3-C2=317.86 Mo8-N4-C3-H22= 76.11 Mo8-N4-C3-H23=195.50 C11-N4-C3-C2=197.42 C11-N4-C3-H22=315.66 C11-N4-C3-H23= 75.05 C6-C5-N4-C3=196.40 C6-C5-N4-Mo8=309.96 C6-C5-N4-C11= 70.01 H18-C5-N4-C3=314.03 H18-C5-N4-Mo8= 67.59 H18-C5-N4-C11=187.64 H19-C5-N4-C3= 74.45 H19-C5-N4-Mo8=188.01 H19-C5-N4-C11=308.06 N7-C6-C5-N4= 47.85 N7-C6-C5-H18=290.09 N7-C6-C5-H19=170.34 H16-C6-C5-N4=169.40 H16-C6-C5-H18= 51.63 H16-C6-C5-H19=291.89 H17-C6-C5-N4=286.83 H17-C6-C5-H18=169.07 H17-C6-C5-H19= 49.32 Mo8-N7-C6-C5=340.17 Mo8-N7-C6-H16=220.38 Mo8-N7-C6-H17=100.13 C46-N7-C6-C5=179.40 C46-N7-C6-H16= 59.62 C46-N7-C6-H17=299.37 N4-Mo8-N1-C2=339.96 N4-Mo8-N1-C32=163.66 N7-Mo8-N1-C2=275.19 N7-Mo8-N1-C32= 98.89 N9-Mo8-N1-C2= 36.00 N9-Mo8-N1-C32=219.70 C31-Mo8-N1-C2=186.73 C31-Mo8-N1-C32= 10.43 H75-Mo8-N1-C2=199.17 H75-Mo8-N1-C32= 22.87 H95-Mo8-N1-C2=226.22 H95-Mo8-N1-C32= 49.92 N126-Mo8-N1-C2=146.22 N126-Mo8-N1-C32=329.92 N1-Mo8-N4-C3= 33.53 N1-Mo8-N4-C5=275.24 N1-Mo8-N4-C11=154.30 N7-Mo8-N4-C3=149.13 N7-Mo8-N4-C5= 30.83 N7-Mo8-N4-C11=269.90 N9-Mo8-N4-C3=265.20 N9-Mo8-N4-C5=146.90 N9-Mo8-N4-C11= 25.96 C31-Mo8-N4-C3= 60.40 C31-Mo8-N4-C5=302.10 C31-Mo8-N4-C11=181.16 H75-Mo8-N4-C3= 80.73 H75-Mo8-N4-C5=322.43 H75-Mo8-N4-C11=201.49 H95-Mo8-N4-C3=203.00 H95-Mo8-N4-C5= 84.70 H95-Mo8-N4-C11=323.77 N126-Mo8-N4-C3=260.29 N126-Mo8-N4-C5=142.00 N126-Mo8-N4-C11= 21.06 N1-Mo8-N7-C6= 58.23 N1-Mo8-N7-C46=219.18 N4-Mo8-N7-C6=354.21 N4-Mo8-N7-C46=155.15 N9-Mo8-N7-C6=291.62 N9-Mo8-N7-C46= 92.56 C31-Mo8-N7-C6=116.36 C31-Mo8-N7-C46=277.30 H75-Mo8-N7-C6=124.90 H75-Mo8-N7-C46=285.85 H95-Mo8-N7-C6=229.42 H95-Mo8-N7-C46= 30.37 N126-Mo8-N7-C6=190.92 N126-Mo8-N7-C46=351.86 C10-N9-Mo8-N1=257.49 C10-N9-Mo8-N4=314.20 C10-N9-Mo8-N7= 18.38 C10-N9-Mo8-C31=187.61 C10-N9-Mo8-H75=146.72 C10-N9-Mo8-H95= 75.53 C10-N9-Mo8-N126=132.80 C60-N9-Mo8-N1= 65.31 C60-N9-Mo8-N4=122.01 C60-N9-Mo8-N7=186.20 C60-N9-Mo8-C31=355.43 C60-N9-Mo8-H75=314.54 C60-N9-Mo8-H95=243.34 C60-N9-Mo8-N126=300.61 C11-C10-N9-Mo8= 60.52 C11-C10-N9-C60=251.17 H12-C10-N9-Mo8=302.67 H12-C10-N9-C60=133.32 H13-C10-N9-Mo8=183.37 H13-C10-N9-C60= 14.02 CMA Distance (Angstroems) --------------------------- R(CMA): 0.4729 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 295 : : # atomic orbitals 294 : : # shells 182 : : # electrons 311 : : 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 -172.9896405 -0.172990E+03 0.173E-04 0.89 0.0 T 2 -172.9896405 0.421949E-09 0.363E-04 0.89 24.5 T 3 -172.9896405 -0.704063E-09 0.530E-05 0.89 167.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8168415 -22.2274 ... ... ... ... 150 2.0000 -0.4466502 -12.1540 151 2.0000 -0.4402586 -11.9800 152 2.0000 -0.4270803 -11.6214 153 2.0000 -0.4228016 -11.5050 154 2.0000 -0.4180968 -11.3770 155 2.0000 -0.4138442 -11.2613 156 1.0000 -0.3561267 -9.6907 (HOMO) 157 -0.3234302 -8.8010 (LUMO) 158 -0.2791494 -7.5960 159 -0.2600984 -7.0776 160 -0.2592085 -7.0534 161 -0.2517398 -6.8502 ... ... ... 294 2.6910234 73.2265 ------------------------------------------------------------- HL-Gap 0.0326965 Eh 0.8897 eV Fermi-level -0.3623820 Eh -9.8609 eV SCC (total) 0 d, 0 h, 0 min, 0.121 sec SCC setup ... 0 min, 0.003 sec ( 2.221%) Dispersion ... 0 min, 0.002 sec ( 1.679%) classical contributions ... 0 min, 0.000 sec ( 0.232%) integral evaluation ... 0 min, 0.012 sec ( 9.645%) iterations ... 0 min, 0.032 sec ( 26.843%) molecular gradient ... 0 min, 0.070 sec ( 58.336%) printout ... 0 min, 0.001 sec ( 1.025%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -170.998089353938 Eh :: :: total w/o Gsasa/hb -170.953487959250 Eh :: :: gradient norm 0.000531486612 Eh/a0 :: :: HOMO-LUMO gap 0.889717238155 eV :: ::.................................................:: :: SCC energy -172.989640500885 Eh :: :: -> isotropic ES 0.432686509391 Eh :: :: -> anisotropic ES -0.018617473006 Eh :: :: -> anisotropic XC 0.067447771064 Eh :: :: -> dispersion -0.170111171924 Eh :: :: -> Gsolv -0.208334664456 Eh :: :: -> Gelec -0.163733269767 Eh :: :: -> Gsasa -0.049125274560 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.980693468308 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 : 0.00053 estimated CPU time 52.70 min estimated wall time 6.59 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 3.03 7.28 14.67 16.99 20.77 24.80 eigval : 26.65 29.30 32.37 34.38 35.68 41.51 eigval : 47.92 53.45 55.86 62.51 63.24 69.49 eigval : 73.31 73.70 78.64 84.40 88.80 89.94 eigval : 93.77 103.08 109.23 115.98 122.08 130.64 eigval : 133.47 142.46 148.96 156.17 164.18 166.49 eigval : 172.89 186.82 191.81 194.89 204.20 206.65 eigval : 218.19 223.82 226.25 229.31 230.99 233.14 eigval : 243.40 247.93 255.92 258.71 264.46 271.00 eigval : 276.74 282.80 284.42 290.31 299.25 311.09 eigval : 315.67 325.55 328.70 332.61 333.10 343.25 eigval : 350.86 368.02 375.15 388.52 396.45 404.65 eigval : 408.11 412.53 415.46 421.95 429.24 438.61 eigval : 441.17 458.58 459.23 464.76 470.36 473.15 eigval : 498.13 501.70 508.56 516.94 533.51 542.06 eigval : 550.16 562.62 569.21 571.96 578.37 582.04 eigval : 587.33 592.43 606.78 622.35 642.23 653.98 eigval : 672.48 680.82 684.47 696.84 701.32 711.33 eigval : 736.78 763.06 779.29 785.89 789.64 793.30 eigval : 796.01 797.14 805.71 807.47 821.67 832.60 eigval : 845.43 849.33 861.39 873.01 885.35 888.89 eigval : 893.69 896.56 898.50 900.53 904.46 910.61 eigval : 913.78 917.07 924.13 927.82 933.33 939.41 eigval : 949.93 955.24 960.05 961.11 964.18 967.20 eigval : 973.47 974.77 976.76 979.13 981.26 985.72 eigval : 987.65 1000.16 1000.37 1005.13 1011.81 1015.66 eigval : 1027.77 1030.87 1033.65 1048.96 1052.20 1071.24 eigval : 1074.88 1080.28 1085.20 1086.71 1087.30 1090.46 eigval : 1093.75 1093.85 1099.71 1101.05 1111.82 1113.70 eigval : 1116.18 1117.49 1118.15 1120.82 1127.30 1131.39 eigval : 1135.26 1136.19 1138.77 1142.85 1143.75 1144.93 eigval : 1149.76 1151.23 1158.00 1158.39 1159.17 1160.45 eigval : 1161.83 1162.35 1163.29 1166.09 1166.72 1176.18 eigval : 1180.09 1182.66 1188.58 1197.96 1201.04 1203.27 eigval : 1212.55 1217.67 1221.91 1225.84 1226.73 1228.57 eigval : 1232.31 1234.50 1235.07 1236.31 1236.57 1239.80 eigval : 1241.39 1245.52 1246.72 1256.08 1257.37 1261.70 eigval : 1264.14 1264.32 1269.51 1272.66 1288.72 1291.97 eigval : 1299.14 1302.59 1305.49 1307.94 1309.55 1316.90 eigval : 1318.80 1319.53 1324.04 1329.02 1330.26 1333.39 eigval : 1335.01 1336.40 1337.98 1338.39 1338.58 1340.29 eigval : 1342.07 1343.03 1343.46 1345.60 1347.48 1348.41 eigval : 1354.85 1355.23 1357.30 1360.07 1361.51 1379.95 eigval : 1396.93 1402.45 1403.75 1408.23 1409.57 1423.90 eigval : 1426.44 1435.02 1440.68 1446.26 1452.05 1454.71 eigval : 1455.73 1459.21 1461.97 1464.32 1470.90 1475.10 eigval : 1476.99 1477.88 1479.84 1480.00 1483.25 1484.17 eigval : 1485.73 1486.05 1487.08 1488.19 1488.36 1490.84 eigval : 1491.79 1492.96 1498.37 1499.43 1501.34 1502.87 eigval : 1506.28 1508.51 1510.58 1512.52 1515.67 1671.26 eigval : 1705.22 1727.55 2517.56 2707.84 2745.56 2815.49 eigval : 2848.86 2858.09 2870.83 2885.28 2887.75 2887.79 eigval : 2890.88 2894.50 2899.60 2902.02 2929.10 2930.83 eigval : 2932.18 2932.64 2943.08 2943.58 2943.91 2956.72 eigval : 2958.69 2960.61 2961.65 2963.56 2966.15 2966.26 eigval : 2967.61 2969.33 2970.24 2970.61 2973.10 2974.92 eigval : 2975.34 2977.55 2979.77 2980.96 2982.96 2985.52 eigval : 2989.52 2989.99 2991.03 2991.44 2991.79 2992.27 eigval : 2993.98 2995.19 3000.06 3001.66 3002.17 3004.94 eigval : 3005.14 3006.96 3008.23 3009.77 3012.32 3014.72 eigval : 3018.28 3026.53 3027.84 3028.82 3042.44 3043.93 eigval : 3045.91 3050.74 3052.33 3055.07 3056.61 3063.00 eigval : 3262.08 3412.82 3565.22 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8168418 -22.2274 ... ... ... ... 144 2.0000 -0.4682105 -12.7407 145 2.0000 -0.4675766 -12.7234 146 2.0000 -0.4654388 -12.6652 147 2.0000 -0.4640421 -12.6272 148 2.0000 -0.4619889 -12.5714 149 2.0000 -0.4609528 -12.5432 150 2.0000 -0.4466499 -12.1540 151 2.0000 -0.4402583 -11.9800 152 2.0000 -0.4270800 -11.6214 153 2.0000 -0.4228014 -11.5050 154 2.0000 -0.4180965 -11.3770 155 2.0000 -0.4138439 -11.2613 156 1.0000 -0.3561265 -9.6907 (HOMO) 157 -0.3234299 -8.8010 (LUMO) 158 -0.2791495 -7.5960 159 -0.2600982 -7.0776 160 -0.2592081 -7.0534 161 -0.2517395 -6.8502 162 -0.2269083 -6.1745 163 -0.2023603 -5.5065 164 -0.1186198 -3.2278 165 -0.1054626 -2.8698 166 -0.0828257 -2.2538 167 -0.0644944 -1.7550 ... ... ... 294 2.6910239 73.2265 ------------------------------------------------------------- HL-Gap 0.0326965 Eh 0.8897 eV Fermi-level -0.3623817 Eh -9.8609 eV # Z covCN q C6AA α(0) 1 7 N 2.688 -0.318 28.174 7.883 2 6 C 3.790 0.007 20.469 6.443 3 6 C 3.783 -0.024 21.023 6.531 4 7 N 3.393 -0.108 23.350 7.177 5 6 C 3.789 -0.024 21.018 6.529 6 6 C 3.774 0.006 20.507 6.452 7 7 N 2.677 -0.341 28.767 7.966 8 42 Mo 6.151 0.617 356.771 38.849 9 7 N 2.672 -0.319 28.194 7.886 10 6 C 3.876 -0.008 20.670 6.464 11 6 C 3.763 -0.038 21.297 6.578 12 1 H 0.924 0.041 2.429 2.437 13 1 H 0.924 0.073 2.050 2.239 14 1 H 0.924 0.088 1.897 2.154 15 1 H 0.924 0.080 1.977 2.199 16 1 H 0.924 0.070 2.083 2.257 17 1 H 0.923 0.052 2.290 2.366 18 1 H 0.924 0.073 2.051 2.239 19 1 H 0.923 0.088 1.896 2.154 20 1 H 0.923 0.048 2.340 2.392 21 1 H 0.923 0.062 2.177 2.307 22 1 H 0.924 0.069 2.092 2.262 23 1 H 0.923 0.086 1.916 2.165 24 6 C 3.752 -0.113 22.724 6.798 25 6 C 3.799 -0.063 21.717 6.635 26 6 C 3.693 0.091 19.242 6.276 27 8 O 1.705 -0.378 20.413 6.100 28 6 C 2.683 0.419 19.951 7.310 29 8 O 0.857 -0.645 27.245 6.998 30 7 N 1.829 -0.536 35.536 8.834 31 6 C 4.132 0.061 19.470 6.267 32 6 C 3.970 0.081 19.166 6.220 33 6 C 3.805 -0.076 21.955 6.671 34 6 C 3.802 -0.070 21.840 6.654 35 6 C 3.803 -0.072 21.875 6.659 36 6 C 3.803 -0.061 21.674 6.628 37 6 C 3.806 -0.074 21.913 6.664 38 6 C 3.753 -0.125 22.965 6.834 39 6 C 3.799 -0.069 21.823 6.651 40 6 C 3.690 0.074 19.517 6.322 41 8 O 1.708 -0.302 19.033 5.890 42 6 C 2.642 0.408 20.128 7.339 43 8 O 0.857 -0.552 24.969 6.700 44 7 N 2.687 -0.235 26.149 7.595 45 6 C 3.784 -0.057 21.622 6.624 46 6 C 3.903 0.082 19.173 6.224 47 6 C 3.807 -0.088 22.167 6.702 48 6 C 3.803 -0.070 21.836 6.653 49 6 C 3.803 -0.073 21.902 6.663 50 6 C 3.801 -0.063 21.706 6.633 51 6 C 3.807 -0.063 21.710 6.633 52 6 C 3.753 -0.124 22.938 6.830 53 6 C 3.798 -0.059 21.646 6.625 54 6 C 3.695 0.078 19.450 6.309 55 8 O 1.706 -0.358 20.029 6.042 56 6 C 2.654 0.416 19.996 7.316 57 8 O 0.857 -0.517 24.169 6.591 58 7 N 2.691 -0.401 30.386 8.187 59 6 C 3.754 0.023 20.246 6.416 60 6 C 3.852 0.080 19.214 6.234 61 6 C 3.804 -0.059 21.636 6.622 62 6 C 3.801 -0.065 21.747 6.639 63 6 C 3.803 -0.073 21.891 6.661 64 6 C 3.802 -0.069 21.816 6.650 65 6 C 3.807 -0.092 22.254 6.715 66 1 H 0.925 0.056 2.243 2.342 67 1 H 0.925 0.067 2.120 2.277 68 1 H 0.925 0.031 2.566 2.505 69 1 H 0.924 0.033 2.549 2.497 70 1 H 0.924 0.063 2.167 2.302 71 1 H 0.923 0.019 2.750 2.593 72 1 H 0.924 0.043 2.413 2.429 73 1 H 0.878 0.365 0.547 1.158 74 1 H 0.922 -0.037 3.794 3.046 75 1 H 1.809 0.209 1.045 1.596 76 1 H 0.924 0.032 2.563 2.504 77 1 H 0.924 0.033 2.547 2.496 78 1 H 0.925 0.067 2.117 2.275 79 1 H 0.925 0.047 2.352 2.398 80 1 H 0.925 0.060 2.198 2.318 81 1 H 0.925 0.054 2.267 2.355 82 1 H 0.924 0.021 2.716 2.577 83 1 H 0.924 0.039 2.457 2.451 84 1 H 0.924 0.030 2.592 2.518 85 1 H 0.924 0.048 2.341 2.393 86 1 H 0.925 0.056 2.241 2.341 87 1 H 0.925 0.050 2.322 2.383 88 1 H 0.925 0.078 2.001 2.212 89 1 H 0.924 0.071 2.076 2.253 90 1 H 0.924 0.058 2.229 2.335 91 1 H 0.924 0.047 2.362 2.404 92 1 H 0.924 0.057 2.239 2.340 93 1 H 0.860 0.214 1.039 1.597 94 1 H 0.923 0.039 2.458 2.452 95 1 H 1.127 0.231 0.950 1.522 96 1 H 0.925 0.060 2.202 2.321 97 1 H 0.924 0.053 2.286 2.365 98 1 H 0.925 0.075 2.028 2.227 99 1 H 0.925 0.041 2.432 2.439 100 1 H 0.925 0.053 2.280 2.361 101 1 H 0.925 0.064 2.148 2.292 102 1 H 0.924 0.026 2.637 2.540 103 1 H 0.924 0.040 2.450 2.448 104 1 H 0.924 0.025 2.661 2.551 105 1 H 0.924 0.027 2.635 2.539 106 1 H 0.925 0.074 2.047 2.237 107 1 H 0.925 0.055 2.261 2.352 108 1 H 0.925 0.063 2.161 2.299 109 1 H 0.924 0.046 2.375 2.410 110 1 H 0.924 0.025 2.652 2.547 111 1 H 0.924 0.055 2.262 2.352 112 1 H 0.924 0.054 2.271 2.357 113 1 H 0.947 0.423 0.437 1.033 114 1 H 0.924 0.056 2.247 2.344 115 1 H 0.924 0.045 2.381 2.413 116 1 H 0.924 -0.000 3.066 2.738 117 1 H 0.924 0.035 2.515 2.480 118 1 H 0.924 0.029 2.600 2.522 119 1 H 0.924 0.038 2.469 2.457 120 1 H 0.925 0.061 2.190 2.314 121 1 H 0.925 0.055 2.254 2.348 122 1 H 0.925 0.044 2.402 2.423 123 1 H 0.925 0.072 2.063 2.246 124 1 H 0.925 0.055 2.259 2.350 125 1 H 0.924 0.051 2.305 2.374 126 7 N 2.607 -0.707 40.524 9.454 127 1 H 0.861 0.234 0.948 1.525 Mol. C6AA /au·bohr⁶ : 141949.263084 Mol. C8AA /au·bohr⁸ : 3482591.584763 Mol. α(0) /au : 568.471284 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 3.334 -- 8 Mo 1.120 2 C 0.998 32 C 0.977 2 6 C 3.982 -- 1 N 0.998 3 C 0.987 21 H 0.948 20 H 0.948 3 6 C 3.970 -- 2 C 0.987 4 N 0.981 23 H 0.960 22 H 0.954 4 7 N 3.436 -- 3 C 0.981 11 C 0.977 5 C 0.975 8 Mo 0.348 5 6 C 3.968 -- 6 C 0.991 4 N 0.975 19 H 0.958 18 H 0.946 6 6 C 3.977 -- 7 N 1.000 5 C 0.991 16 H 0.949 17 H 0.941 7 7 N 3.154 -- 6 C 1.000 46 C 0.983 8 Mo 0.957 8 42 Mo 6.076 -- 1 N 1.120 126 N 1.078 9 N 0.975 7 N 0.957 4 N 0.348 75 H 0.168 31 C 0.142 9 7 N 3.232 -- 10 C 1.017 60 C 0.982 8 Mo 0.975 10 6 C 3.981 -- 9 N 1.017 11 C 0.960 13 H 0.953 12 H 0.935 11 6 C 3.960 -- 4 N 0.977 15 H 0.962 10 C 0.960 14 H 0.960 12 1 H 0.996 -- 10 C 0.935 13 1 H 0.992 -- 10 C 0.953 14 1 H 0.991 -- 11 C 0.960 15 1 H 0.993 -- 11 C 0.962 16 1 H 0.992 -- 6 C 0.949 17 1 H 0.988 -- 6 C 0.941 18 1 H 0.994 -- 5 C 0.946 19 1 H 0.990 -- 5 C 0.958 20 1 H 0.997 -- 2 C 0.948 21 1 H 0.994 -- 2 C 0.948 22 1 H 0.995 -- 3 C 0.954 23 1 H 0.991 -- 3 C 0.960 24 6 C 3.992 -- 25 C 1.020 68 H 0.988 66 H 0.986 67 H 0.984 25 6 C 3.991 -- 24 C 1.020 26 C 0.996 69 H 0.978 70 H 0.973 26 6 C 3.928 -- 25 C 0.996 72 H 0.971 71 H 0.969 27 O 0.950 27 8 O 2.156 -- 28 C 0.993 26 C 0.950 28 6 C 3.918 -- 29 O 1.470 30 N 1.372 27 O 0.993 29 8 O 1.799 -- 28 C 1.470 30 N 0.175 30 7 N 2.870 -- 28 C 1.372 31 C 1.051 29 O 0.175 31 6 C 3.979 -- 30 N 1.051 32 C 0.955 74 H 0.946 75 H 0.733 8 Mo 0.142 32 6 C 3.971 -- 1 N 0.977 33 C 0.965 37 C 0.964 31 C 0.955 33 6 C 3.991 -- 34 C 1.008 77 H 0.972 76 H 0.967 32 C 0.965 34 6 C 3.992 -- 33 C 1.008 35 C 1.006 79 H 0.975 78 H 0.974 35 6 C 3.993 -- 34 C 1.006 36 C 1.003 81 H 0.979 80 H 0.979 36 6 C 3.993 -- 37 C 1.007 35 C 1.003 82 H 0.979 83 H 0.977 37 6 C 3.992 -- 36 C 1.007 84 H 0.966 32 C 0.964 85 H 0.958 38 6 C 3.987 -- 39 C 1.015 87 H 0.987 86 H 0.986 88 H 0.982 39 6 C 3.982 -- 38 C 1.015 40 C 0.997 90 H 0.976 89 H 0.974 40 6 C 3.891 -- 39 C 0.997 91 H 0.971 92 H 0.969 41 O 0.906 41 8 O 2.256 -- 42 C 1.114 40 C 0.906 43 O 0.127 42 6 C 3.940 -- 43 O 1.532 44 N 1.234 41 O 1.114 43 8 O 1.902 -- 42 C 1.532 44 N 0.153 41 O 0.127 44 7 N 3.401 -- 42 C 1.234 45 C 0.984 93 H 0.911 43 O 0.153 45 6 C 3.920 -- 44 N 0.984 94 H 0.953 46 C 0.946 95 H 0.836 46 6 C 3.974 -- 7 N 0.983 47 C 0.976 51 C 0.961 45 C 0.946 47 6 C 3.990 -- 48 C 1.008 46 C 0.976 97 H 0.969 96 H 0.967 48 6 C 3.993 -- 47 C 1.008 49 C 1.006 98 H 0.974 99 H 0.973 49 6 C 3.992 -- 48 C 1.006 50 C 1.003 100 H 0.980 101 H 0.978 50 6 C 3.992 -- 51 C 1.005 49 C 1.003 103 H 0.976 102 H 0.971 51 6 C 3.986 -- 50 C 1.005 105 H 0.962 46 C 0.961 104 H 0.951 52 6 C 3.987 -- 53 C 1.015 107 H 0.986 108 H 0.985 106 H 0.983 53 6 C 3.990 -- 52 C 1.015 54 C 0.998 110 H 0.979 109 H 0.977 54 6 C 3.908 -- 53 C 0.998 112 H 0.971 111 H 0.970 55 O 0.926 55 8 O 2.201 -- 56 C 1.046 54 C 0.926 57 O 0.123 56 6 C 3.931 -- 57 O 1.588 58 N 1.242 55 O 1.046 57 8 O 1.917 -- 56 C 1.588 58 N 0.159 55 O 0.123 58 7 N 3.260 -- 56 C 1.242 59 C 0.988 113 H 0.651 57 O 0.159 59 6 C 3.962 -- 58 N 0.988 114 H 0.965 60 C 0.949 115 H 0.939 60 6 C 3.971 -- 9 N 0.982 61 C 0.964 65 C 0.963 59 C 0.949 61 6 C 3.988 -- 62 C 1.006 117 H 0.970 60 C 0.964 116 H 0.963 62 6 C 3.990 -- 61 C 1.006 63 C 1.000 119 H 0.978 118 H 0.977 63 6 C 3.992 -- 64 C 1.009 62 C 1.000 121 H 0.979 120 H 0.979 64 6 C 3.992 -- 63 C 1.009 65 C 1.008 123 H 0.972 122 H 0.970 65 6 C 3.988 -- 64 C 1.008 125 H 0.971 124 H 0.964 60 C 0.963 66 1 H 0.997 -- 24 C 0.986 67 1 H 0.995 -- 24 C 0.984 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.999 -- 25 C 0.978 70 1 H 0.996 -- 25 C 0.973 71 1 H 1.000 -- 26 C 0.969 72 1 H 0.998 -- 26 C 0.971 73 1 H 0.865 -- 126 N 0.763 74 1 H 0.995 -- 31 C 0.946 75 1 H 0.955 -- 31 C 0.733 8 Mo 0.168 76 1 H 0.999 -- 33 C 0.967 77 1 H 0.998 -- 33 C 0.972 78 1 H 0.994 -- 34 C 0.974 79 1 H 0.998 -- 34 C 0.975 80 1 H 0.996 -- 35 C 0.979 81 1 H 0.997 -- 35 C 0.979 82 1 H 0.999 -- 36 C 0.979 83 1 H 0.997 -- 36 C 0.977 84 1 H 0.999 -- 37 C 0.966 85 1 H 0.997 -- 37 C 0.958 86 1 H 0.997 -- 38 C 0.986 87 1 H 0.998 -- 38 C 0.987 88 1 H 0.993 -- 38 C 0.982 89 1 H 0.995 -- 39 C 0.974 90 1 H 0.997 -- 39 C 0.976 91 1 H 0.998 -- 40 C 0.971 92 1 H 0.996 -- 40 C 0.969 93 1 H 0.953 -- 44 N 0.911 94 1 H 0.997 -- 45 C 0.953 95 1 H 0.946 -- 45 C 0.836 96 1 H 0.996 -- 47 C 0.967 97 1 H 0.997 -- 47 C 0.969 98 1 H 0.994 -- 48 C 0.974 99 1 H 0.998 -- 48 C 0.973 100 1 H 0.997 -- 49 C 0.980 101 1 H 0.996 -- 49 C 0.978 102 1 H 0.999 -- 50 C 0.971 103 1 H 0.997 -- 50 C 0.976 104 1 H 0.999 -- 51 C 0.951 105 1 H 0.999 -- 51 C 0.962 106 1 H 0.994 -- 52 C 0.983 107 1 H 0.997 -- 52 C 0.986 108 1 H 0.996 -- 52 C 0.985 109 1 H 0.998 -- 53 C 0.977 110 1 H 0.999 -- 53 C 0.979 111 1 H 0.997 -- 54 C 0.970 112 1 H 0.997 -- 54 C 0.971 113 1 H 0.821 -- 58 N 0.651 126 N 0.100 114 1 H 0.996 -- 59 C 0.965 115 1 H 0.997 -- 59 C 0.939 116 1 H 1.000 -- 61 C 0.963 117 1 H 0.999 -- 61 C 0.970 118 1 H 0.999 -- 62 C 0.977 119 1 H 0.998 -- 62 C 0.978 120 1 H 0.996 -- 63 C 0.979 121 1 H 0.997 -- 63 C 0.979 122 1 H 0.998 -- 64 C 0.970 123 1 H 0.994 -- 64 C 0.972 124 1 H 0.997 -- 65 C 0.964 125 1 H 0.997 -- 65 C 0.971 126 7 N 3.114 -- 8 Mo 1.078 127 H 0.873 73 H 0.763 113 H 0.100 127 1 H 0.942 -- 126 N 0.873 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.203 -7.136 0.015 full: -1.661 -6.572 -0.173 17.234 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -42.590 80.601 97.781 -45.097 -49.942 -55.191 q+dip: -27.148 76.896 84.290 -48.564 -48.367 -57.142 full: -29.417 76.832 86.201 -49.428 -47.481 -56.784 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 846.0082186 center of mass at/Å : -4.0944177 -2.8960915 4.3362459 moments of inertia/u·Å² : 0.9858014E+04 0.1132522E+05 0.1147559E+05 rotational constants/cm⁻¹ : 0.1710043E-02 0.1488503E-02 0.1468999E-02 * 124 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4508271 2 6 C 3 6 C 1.5285089 3 6 C 4 7 N 1.4585229 4 7 N 5 6 C 1.4600873 5 6 C 6 6 C 1.5231877 6 6 C 7 7 N 1.4479098 1 7 N 8 42 Mo 1.9479221 7 7 N 8 42 Mo 2.0559667 (max) 8 42 Mo 9 7 N 2.0129788 9 7 N 10 6 C 1.4434900 4 7 N 11 6 C 1.4658007 10 6 C 12 1 H 1.0962734 10 6 C 13 1 H 1.0911601 11 6 C 14 1 H 1.0910938 11 6 C 15 1 H 1.0920697 6 6 C 16 1 H 1.0971147 6 6 C 17 1 H 1.1022896 5 6 C 18 1 H 1.0927564 5 6 C 19 1 H 1.0989907 2 6 C 20 1 H 1.0993494 2 6 C 21 1 H 1.0985248 3 6 C 22 1 H 1.0925090 3 6 C 23 1 H 1.0990909 24 6 C 25 6 C 1.5242455 25 6 C 26 6 C 1.5302400 26 6 C 27 8 O 1.4250590 27 8 O 28 6 C 1.3826592 28 6 C 29 8 O 1.2419967 28 6 C 30 7 N 1.3154149 30 7 N 31 6 C 1.4214984 1 7 N 32 6 C 1.4600478 31 6 C 32 6 C 1.5445454 33 6 C 34 6 C 1.5272052 34 6 C 35 6 C 1.5333197 35 6 C 36 6 C 1.5352600 32 6 C 37 6 C 1.5444523 36 6 C 37 6 C 1.5246216 38 6 C 39 6 C 1.5244439 39 6 C 40 6 C 1.5254190 40 6 C 41 8 O 1.4420685 41 8 O 42 6 C 1.3337623 42 6 C 43 8 O 1.2240757 42 6 C 44 7 N 1.3457793 44 7 N 45 6 C 1.4404334 7 7 N 46 6 C 1.4638301 47 6 C 48 6 C 1.5276407 48 6 C 49 6 C 1.5321242 49 6 C 50 6 C 1.5343120 50 6 C 51 6 C 1.5286004 52 6 C 53 6 C 1.5241788 53 6 C 54 6 C 1.5283699 54 6 C 55 8 O 1.4334412 55 8 O 56 6 C 1.3595610 56 6 C 57 8 O 1.2173983 56 6 C 58 7 N 1.3437426 58 7 N 59 6 C 1.4415241 9 7 N 60 6 C 1.4688806 61 6 C 62 6 C 1.5276351 62 6 C 63 6 C 1.5390775 63 6 C 64 6 C 1.5277616 64 6 C 65 6 C 1.5280591 24 6 C 66 1 H 1.0869295 24 6 C 67 1 H 1.0860103 24 6 C 68 1 H 1.0886163 25 6 C 69 1 H 1.0929638 25 6 C 70 1 H 1.0905804 26 6 C 71 1 H 1.0985861 26 6 C 72 1 H 1.0936351 31 6 C 74 1 H 1.1084167 8 42 Mo 75 1 H 1.8116759 31 6 C 75 1 H 1.1307133 33 6 C 76 1 H 1.0939487 33 6 C 77 1 H 1.0922466 34 6 C 78 1 H 1.0901687 34 6 C 79 1 H 1.0886461 35 6 C 80 1 H 1.0896904 35 6 C 81 1 H 1.0895906 36 6 C 82 1 H 1.0921720 36 6 C 83 1 H 1.0909393 37 6 C 84 1 H 1.0924404 37 6 C 85 1 H 1.0906043 38 6 C 86 1 H 1.0864585 38 6 C 87 1 H 1.0870348 38 6 C 88 1 H 1.0854530 39 6 C 89 1 H 1.0903451 39 6 C 90 1 H 1.0912813 40 6 C 91 1 H 1.0946863 40 6 C 92 1 H 1.0949029 44 7 N 93 1 H 1.0085678 45 6 C 94 1 H 1.1006934 45 6 C 95 1 H 1.0996233 47 6 C 96 1 H 1.0879051 47 6 C 97 1 H 1.0915748 48 6 C 98 1 H 1.0892734 48 6 C 99 1 H 1.0898640 49 6 C 100 1 H 1.0894627 49 6 C 101 1 H 1.0896252 50 6 C 102 1 H 1.0910909 50 6 C 103 1 H 1.0913099 51 6 C 104 1 H 1.0927821 51 6 C 105 1 H 1.0955577 52 6 C 106 1 H 1.0857779 52 6 C 107 1 H 1.0866076 52 6 C 108 1 H 1.0860522 53 6 C 109 1 H 1.0921954 53 6 C 110 1 H 1.0936969 54 6 C 111 1 H 1.0949671 54 6 C 112 1 H 1.0924209 58 7 N 113 1 H 1.0429589 59 6 C 114 1 H 1.0936404 59 6 C 115 1 H 1.0978102 61 6 C 116 1 H 1.0953990 61 6 C 117 1 H 1.0934396 62 6 C 118 1 H 1.0918007 62 6 C 119 1 H 1.0912816 63 6 C 120 1 H 1.0893643 63 6 C 121 1 H 1.0896939 64 6 C 122 1 H 1.0901823 64 6 C 123 1 H 1.0901861 65 6 C 124 1 H 1.0876624 65 6 C 125 1 H 1.0906344 8 42 Mo 126 7 N 1.9268389 73 1 H 126 7 N 1.0155658 126 7 N 127 1 H 0.9977699 (min) * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 69 1.0928965 1.1307133 1.0854530 6 C 6 C 22 1.5301458 1.5445454 1.5231877 1 H 7 N 4 1.0162156 1.0429589 0.9977699 6 C 7 N 15 1.4285193 1.4688806 1.3154149 6 C 8 O 9 1.3400024 1.4420685 1.2173983 1 H 42 Mo 1 1.8116759 1.8116759 1.8116759 7 N 42 Mo 4 1.9859266 2.0559667 1.9268389 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 3.03 7.28 14.67 16.99 20.77 24.80 eigval : 26.65 29.30 32.37 34.38 35.68 41.51 eigval : 47.92 53.45 55.86 62.51 63.24 69.49 eigval : 73.31 73.70 78.64 84.40 88.80 89.94 eigval : 93.77 103.08 109.23 115.98 122.08 130.64 eigval : 133.47 142.46 148.96 156.17 164.18 166.49 eigval : 172.89 186.82 191.81 194.89 204.20 206.65 eigval : 218.19 223.82 226.25 229.31 230.99 233.14 eigval : 243.40 247.93 255.92 258.71 264.46 271.00 eigval : 276.74 282.80 284.42 290.31 299.25 311.09 eigval : 315.67 325.55 328.70 332.61 333.10 343.25 eigval : 350.86 368.02 375.15 388.52 396.45 404.65 eigval : 408.11 412.53 415.46 421.95 429.24 438.61 eigval : 441.17 458.58 459.23 464.76 470.36 473.15 eigval : 498.13 501.70 508.56 516.94 533.51 542.06 eigval : 550.16 562.62 569.21 571.96 578.37 582.04 eigval : 587.33 592.43 606.78 622.35 642.23 653.98 eigval : 672.48 680.82 684.47 696.84 701.32 711.33 eigval : 736.78 763.06 779.29 785.89 789.64 793.30 eigval : 796.01 797.14 805.71 807.47 821.67 832.60 eigval : 845.43 849.33 861.39 873.01 885.35 888.89 eigval : 893.69 896.56 898.50 900.53 904.46 910.61 eigval : 913.78 917.07 924.13 927.82 933.33 939.41 eigval : 949.93 955.24 960.05 961.11 964.18 967.20 eigval : 973.47 974.77 976.76 979.13 981.26 985.72 eigval : 987.65 1000.16 1000.37 1005.13 1011.81 1015.66 eigval : 1027.77 1030.87 1033.65 1048.96 1052.20 1071.24 eigval : 1074.88 1080.28 1085.20 1086.71 1087.30 1090.46 eigval : 1093.75 1093.85 1099.71 1101.05 1111.82 1113.70 eigval : 1116.18 1117.49 1118.15 1120.82 1127.30 1131.39 eigval : 1135.26 1136.19 1138.77 1142.85 1143.75 1144.93 eigval : 1149.76 1151.23 1158.00 1158.39 1159.17 1160.45 eigval : 1161.83 1162.35 1163.29 1166.09 1166.72 1176.18 eigval : 1180.09 1182.66 1188.58 1197.96 1201.04 1203.27 eigval : 1212.55 1217.67 1221.91 1225.84 1226.73 1228.57 eigval : 1232.31 1234.50 1235.07 1236.31 1236.57 1239.80 eigval : 1241.39 1245.52 1246.72 1256.08 1257.37 1261.70 eigval : 1264.14 1264.32 1269.51 1272.66 1288.72 1291.97 eigval : 1299.14 1302.59 1305.49 1307.94 1309.55 1316.90 eigval : 1318.80 1319.53 1324.04 1329.02 1330.26 1333.39 eigval : 1335.01 1336.40 1337.98 1338.39 1338.58 1340.29 eigval : 1342.07 1343.03 1343.46 1345.60 1347.48 1348.41 eigval : 1354.85 1355.23 1357.30 1360.07 1361.51 1379.95 eigval : 1396.93 1402.45 1403.75 1408.23 1409.57 1423.90 eigval : 1426.44 1435.02 1440.68 1446.26 1452.05 1454.71 eigval : 1455.73 1459.21 1461.97 1464.32 1470.90 1475.10 eigval : 1476.99 1477.88 1479.84 1480.00 1483.25 1484.17 eigval : 1485.73 1486.05 1487.08 1488.19 1488.36 1490.84 eigval : 1491.79 1492.96 1498.37 1499.43 1501.34 1502.87 eigval : 1506.28 1508.51 1510.58 1512.52 1515.67 1671.26 eigval : 1705.22 1727.55 2517.56 2707.84 2745.56 2815.49 eigval : 2848.86 2858.09 2870.83 2885.28 2887.75 2887.79 eigval : 2890.88 2894.50 2899.60 2902.02 2929.10 2930.83 eigval : 2932.18 2932.64 2943.08 2943.58 2943.91 2956.72 eigval : 2958.69 2960.61 2961.65 2963.56 2966.15 2966.26 eigval : 2967.61 2969.33 2970.24 2970.61 2973.10 2974.92 eigval : 2975.34 2977.55 2979.77 2980.96 2982.96 2985.52 eigval : 2989.52 2989.99 2991.03 2991.44 2991.79 2992.27 eigval : 2993.98 2995.19 3000.06 3001.66 3002.17 3004.94 eigval : 3005.14 3006.96 3008.23 3009.77 3012.32 3014.72 eigval : 3018.28 3026.53 3027.84 3028.82 3042.44 3043.93 eigval : 3045.91 3050.74 3052.33 3055.07 3056.61 3063.00 eigval : 3262.08 3412.82 3565.22 reduced masses (amu) 1: 16.57 2: 14.71 3: 18.85 4: 16.63 5: 15.58 6: 17.67 7: 11.75 8: 11.05 9: 10.29 10: 11.99 11: 10.99 12: 10.75 13: 11.18 14: 10.92 15: 11.13 16: 10.45 17: 12.19 18: 14.28 19: 11.48 20: 11.28 21: 11.73 22: 11.42 23: 11.71 24: 11.70 25: 8.05 26: 9.46 27: 11.27 28: 12.54 29: 11.65 30: 14.25 31: 11.97 32: 15.30 33: 11.75 34: 18.47 35: 9.34 36: 11.18 37: 24.22 38: 12.29 39: 12.59 40: 12.27 41: 25.31 42: 8.93 43: 13.19 44: 22.65 45: 15.06 46: 26.75 47: 24.46 48: 17.86 49: 16.78 50: 12.39 51: 7.57 52: 8.02 53: 8.30 54: 3.57 55: 13.20 56: 13.02 57: 11.50 58: 11.98 59: 13.05 60: 12.20 61: 17.03 62: 11.10 63: 10.19 64: 15.71 65: 11.62 66: 12.63 67: 10.91 68: 10.65 69: 12.74 70: 10.92 71: 10.44 72: 9.71 73: 13.07 74: 9.55 75: 9.50 76: 11.11 77: 11.04 78: 10.31 79: 8.55 80: 11.05 81: 9.68 82: 9.59 83: 8.46 84: 10.31 85: 9.83 86: 11.47 87: 11.89 88: 10.13 89: 9.96 90: 11.23 91: 11.39 92: 6.63 93: 8.60 94: 7.34 95: 10.89 96: 10.62 97: 8.58 98: 8.70 99: 7.96 100: 11.83 101: 8.86 102: 9.56 103: 10.91 104: 10.17 105: 11.16 106: 9.98 107: 10.27 108: 11.47 109: 11.19 110: 11.29 111: 11.11 112: 12.15 113: 11.86 114: 8.75 115: 9.09 116: 9.41 117: 9.20 118: 2.62 119: 2.22 120: 3.66 121: 3.71 122: 3.99 123: 4.65 124: 6.08 125: 4.59 126: 6.54 127: 5.58 128: 6.14 129: 6.13 130: 6.36 131: 6.08 132: 4.83 133: 7.63 134: 6.91 135: 7.79 136: 5.83 137: 5.00 138: 8.93 139: 6.42 140: 5.86 141: 5.09 142: 7.39 143: 6.47 144: 7.09 145: 8.36 146: 7.99 147: 7.59 148: 7.65 149: 8.11 150: 7.78 151: 8.00 152: 9.37 153: 7.18 154: 7.84 155: 7.80 156: 7.29 157: 6.36 158: 7.51 159: 6.05 160: 8.06 161: 8.25 162: 8.53 163: 10.47 164: 7.97 165: 11.11 166: 8.80 167: 7.07 168: 8.27 169: 8.35 170: 8.13 171: 7.56 172: 8.90 173: 8.90 174: 8.09 175: 7.87 176: 7.00 177: 7.30 178: 6.95 179: 8.27 180: 8.93 181: 8.00 182: 8.47 183: 8.00 184: 7.24 185: 8.02 186: 5.95 187: 8.10 188: 8.05 189: 8.84 190: 7.44 191: 7.20 192: 6.79 193: 6.13 194: 6.98 195: 5.51 196: 7.43 197: 7.64 198: 7.65 199: 8.18 200: 8.28 201: 7.42 202: 6.47 203: 8.00 204: 7.38 205: 8.22 206: 4.25 207: 5.57 208: 3.95 209: 4.28 210: 4.96 211: 4.49 212: 3.94 213: 5.17 214: 4.83 215: 4.24 216: 3.91 217: 4.29 218: 4.40 219: 3.75 220: 4.85 221: 3.90 222: 3.62 223: 4.11 224: 3.59 225: 3.07 226: 3.66 227: 2.75 228: 2.07 229: 4.24 230: 4.41 231: 6.30 232: 2.02 233: 3.61 234: 3.40 235: 3.67 236: 4.28 237: 7.44 238: 6.09 239: 4.22 240: 4.26 241: 4.30 242: 4.15 243: 4.27 244: 4.21 245: 4.46 246: 4.47 247: 4.66 248: 4.53 249: 4.49 250: 4.53 251: 4.51 252: 4.05 253: 4.28 254: 4.38 255: 4.39 256: 3.93 257: 4.48 258: 4.60 259: 4.07 260: 4.19 261: 3.97 262: 4.09 263: 3.38 264: 7.67 265: 1.98 266: 3.17 267: 3.22 268: 3.53 269: 5.00 270: 2.05 271: 7.83 272: 1.97 273: 2.08 274: 1.99 275: 2.00 276: 2.05 277: 1.96 278: 1.93 279: 1.89 280: 2.02 281: 1.95 282: 1.86 283: 1.86 284: 1.83 285: 1.87 286: 1.87 287: 1.53 288: 1.95 289: 1.52 290: 1.51 291: 1.88 292: 1.54 293: 1.92 294: 1.64 295: 1.96 296: 1.91 297: 1.88 298: 1.59 299: 1.84 300: 1.84 301: 1.82 302: 1.85 303: 1.91 304: 1.92 305: 1.93 306: 12.81 307: 13.08 308: 13.14 309: 1.67 310: 2.03 311: 1.64 312: 1.79 313: 1.52 314: 1.94 315: 1.96 316: 1.73 317: 1.72 318: 1.66 319: 1.72 320: 1.56 321: 1.74 322: 1.63 323: 1.82 324: 1.90 325: 1.72 326: 1.90 327: 1.87 328: 1.69 329: 1.54 330: 1.72 331: 1.78 332: 1.81 333: 1.80 334: 1.60 335: 1.70 336: 1.75 337: 1.72 338: 1.87 339: 1.80 340: 1.85 341: 1.83 342: 1.70 343: 1.89 344: 1.65 345: 1.82 346: 1.67 347: 1.83 348: 1.64 349: 1.52 350: 1.87 351: 1.90 352: 1.94 353: 1.65 354: 1.93 355: 1.54 356: 1.54 357: 1.74 358: 1.77 359: 1.64 360: 1.62 361: 1.90 362: 1.95 363: 1.60 364: 1.57 365: 1.53 366: 1.53 367: 1.65 368: 1.65 369: 1.79 370: 1.62 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95: 33.29 96: 18.79 97: 22.29 98: 6.32 99: 5.11 100: 23.06 101: 0.41 102: 9.87 103: 29.16 104: 25.12 105: 35.28 106: 9.24 107: 4.87 108: 12.98 109: 3.73 110:100.06 111: 34.06 112: 30.97 113: 69.34 114: 32.70 115: 37.56 116: 25.82 117: 0.60 118: 7.67 119: 11.33 120: 4.15 121: 7.00 122: 14.91 123: 34.02 124: 32.24 125:140.23 126: 22.83 127: 18.58 128: 24.40 129: 34.57 130: 5.69 131: 11.06 132: 15.97 133: 4.75 134: 7.05 135: 1.28 136: 35.29 137: 8.83 138: 10.61 139: 25.26 140: 4.19 141: 37.48 142: 33.79 143: 11.00 144:119.39 145: 19.09 146: 7.03 147: 93.36 148: 17.64 149: 1.57 150: 33.10 151: 31.18 152: 8.49 153: 8.75 154: 33.61 155: 59.27 156: 54.43 157: 13.70 158: 27.23 159: 3.29 160: 1.59 161:137.07 162:186.73 163: 60.42 164: 3.85 165: 64.95 166:132.89 167: 9.42 168: 36.88 169: 11.73 170: 72.62 171: 10.45 172: 14.76 173: 17.59 174: 56.76 175: 34.64 176: 76.95 177: 62.09 178: 68.15 179: 8.26 180: 92.55 181: 44.77 182: 27.37 183: 1.30 184: 1.73 185: 14.57 186: 8.89 187:138.43 188: 17.04 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18.00 378: 14.91 379:****** 380: 62.85 381:233.65 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: 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------------------------------------------------- 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 375 : : # 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 3.03 -3.09668 ( 0.00%) -1.88730 (100.00%) -1.88732 2 7.28 -2.57676 ( 0.04%) -1.62742 ( 99.96%) -1.62785 3 14.67 -2.16136 ( 0.74%) -1.41971 ( 99.26%) -1.42517 4 16.99 -2.07459 ( 1.32%) -1.37630 ( 98.68%) -1.38549 5 20.77 -1.95561 ( 2.89%) -1.31678 ( 97.11%) -1.33525 6 24.80 -1.85069 ( 5.71%) -1.26427 ( 94.29%) -1.29773 7 26.65 -1.80805 ( 7.47%) -1.24292 ( 92.53%) -1.28513 8 29.30 -1.75204 ( 10.55%) -1.21487 ( 89.45%) -1.27152 9 32.37 -1.69310 ( 14.94%) -1.18535 ( 85.06%) -1.26121 10 34.38 -1.65742 ( 18.27%) -1.16748 ( 81.73%) -1.25701 11 35.68 -1.63547 ( 20.60%) -1.15647 ( 79.40%) -1.25513 12 41.51 -1.54609 ( 32.21%) -1.11165 ( 67.79%) -1.25158 13 47.92 -1.46134 ( 45.76%) -1.06912 ( 54.24%) -1.24862 14 53.45 -1.39703 ( 56.62%) -1.03680 ( 43.38%) -1.24078 15 55.86 -1.37095 ( 60.91%) -1.02369 ( 39.09%) -1.23521 16 62.51 -1.30477 ( 70.96%) -0.99037 ( 29.04%) -1.21347 17 63.24 -1.29801 ( 71.90%) -0.98697 ( 28.10%) -1.21060 18 69.49 -1.24259 ( 78.86%) -0.95902 ( 21.14%) -1.18266 19 73.31 -1.21118 ( 82.21%) -0.94316 ( 17.79%) -1.16351 20 73.70 -1.20811 ( 82.52%) -0.94161 ( 17.48%) -1.16152 21 78.64 -1.17013 ( 85.95%) -0.92240 ( 14.05%) -1.13532 22 84.40 -1.12873 ( 89.04%) -0.90144 ( 10.96%) -1.10380 23 88.80 -1.09907 ( 90.87%) -0.88639 ( 9.13%) -1.07965 24 89.94 -1.09167 ( 91.28%) -0.88263 ( 8.72%) -1.07344 25 93.77 -1.06730 ( 92.52%) -0.87025 ( 7.48%) -1.05256 26 103.08 -1.01229 ( 94.75%) -0.84222 ( 5.25%) -1.00337 27 109.23 -0.97871 ( 95.79%) -0.82506 ( 4.21%) -0.97225 28 115.98 -0.94401 ( 96.66%) -0.80728 ( 3.34%) -0.93944 29 122.08 -0.91448 ( 97.26%) -0.79211 ( 2.74%) -0.91113 30 130.64 -0.87555 ( 97.90%) -0.77203 ( 2.10%) -0.87337 31 133.47 -0.86328 ( 98.07%) -0.76569 ( 1.93%) -0.86140 32 142.46 -0.82603 ( 98.51%) -0.74636 ( 1.49%) -0.82484 33 148.96 -0.80066 ( 98.75%) -0.73315 ( 1.25%) -0.79982 34 156.17 -0.77391 ( 98.96%) -0.71916 ( 1.04%) -0.77334 35 164.18 -0.74570 ( 99.15%) -0.70434 ( 0.85%) -0.74535 36 166.49 -0.73784 ( 99.19%) -0.70019 ( 0.81%) -0.73753 37 172.89 -0.71669 ( 99.31%) -0.68901 ( 0.69%) -0.71649 38 186.82 -0.67356 ( 99.49%) -0.66606 ( 0.51%) -0.67353 39 191.81 -0.65899 ( 99.54%) -0.65826 ( 0.46%) -0.65899 40 194.89 -0.65022 ( 99.57%) -0.65354 ( 0.43%) -0.65023 41 204.20 -0.62459 ( 99.64%) -0.63971 ( 0.36%) -0.62465 42 206.65 -0.61808 ( 99.66%) -0.63618 ( 0.34%) -0.61815 43 218.19 -0.58856 ( 99.73%) -0.62008 ( 0.27%) -0.58864 44 223.82 -0.57482 ( 99.75%) -0.61253 ( 0.25%) -0.57491 45 226.25 -0.56901 ( 99.76%) -0.60933 ( 0.24%) -0.56911 46 229.31 -0.56181 ( 99.77%) -0.60535 ( 0.23%) -0.56190 47 230.99 -0.55792 ( 99.78%) -0.60320 ( 0.22%) -0.55802 48 233.14 -0.55297 ( 99.79%) -0.60045 ( 0.21%) -0.55307 49 243.40 -0.53008 ( 99.82%) -0.58769 ( 0.18%) -0.53019 50 247.93 -0.52034 ( 99.83%) -0.58223 ( 0.17%) -0.52044 51 255.92 -0.50371 ( 99.85%) -0.57284 ( 0.15%) -0.50382 52 258.71 -0.49805 ( 99.86%) -0.56962 ( 0.14%) -0.49815 53 264.46 -0.48663 ( 99.87%) -0.56311 ( 0.13%) -0.48673 54 271.00 -0.47401 ( 99.88%) -0.55587 ( 0.12%) -0.47410 55 276.74 -0.46324 ( 99.89%) -0.54966 ( 0.11%) -0.46333 56 282.80 -0.45220 ( 99.90%) -0.54325 ( 0.10%) -0.45229 57 284.42 -0.44929 ( 99.90%) -0.54155 ( 0.10%) -0.44938 58 290.31 -0.43892 ( 99.91%) -0.53548 ( 0.09%) -0.43901 59 299.25 -0.42369 ( 99.92%) -0.52649 ( 0.08%) -0.42377 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.834E+30 35427.723 207.795 228.084 ROT 0.865E+08 888.752 2.981 39.299 INT 0.721E+38 36316.475 210.776 267.383 TR 0.238E+29 1481.254 4.968 46.062 TOT 37797.7293 215.7437 313.4448 1311.4531 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.602345E-01 0.115941E+01 0.148928E+00 0.101048E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -169.987611449536 Eh :: ::.................................................:: :: total energy -170.998089352946 Eh :: :: zero point energy 1.099171131230 Eh :: :: G(RRHO) w/o ZPVE -0.088693227820 Eh :: :: G(RRHO) contrib. 1.010477903410 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -170.998089352946 Eh | | TOTAL ENTHALPY -169.838683705968 Eh | | TOTAL FREE ENERGY -169.987611449536 Eh | | GRADIENT NORM 0.000531296080 Eh/α | | HOMO-LUMO GAP 0.889718085047 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:29.174 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 29.455 sec * cpu-time: 0 d, 0 h, 11 min, 44.544 sec * ratio c/w: 7.876 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.126 sec * cpu-time: 0 d, 0 h, 0 min, 0.988 sec * ratio c/w: 7.859 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 41.587 sec * cpu-time: 0 d, 0 h, 5 min, 32.417 sec * ratio c/w: 7.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 47.515 sec * cpu-time: 0 d, 0 h, 6 min, 9.449 sec * ratio c/w: 7.775 speedup