----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:35:38.411 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node314 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 257 : : # atomic orbitals 256 : : # shells 150 : : # electrons 263 : : 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 -141.9228335 -0.141923E+03 0.602E+00 1.11 0.0 T 2 -140.9354327 0.987401E+00 0.600E+00 0.01 1.0 T 3 -143.4773062 -0.254187E+01 0.334E+00 0.92 1.0 T 4 -143.5149232 -0.376170E-01 0.196E+00 0.83 1.0 T 5 -143.3697868 0.145136E+00 0.206E+00 0.05 1.0 T 6 -143.5026015 -0.132815E+00 0.152E+00 1.00 1.0 T 7 -143.5165499 -0.139484E-01 0.770E-01 0.96 1.0 T 8 -143.5347731 -0.182233E-01 0.426E-01 0.83 1.0 T 9 -143.5363177 -0.154454E-02 0.270E-01 0.73 1.0 T 10 -143.5365638 -0.246111E-03 0.181E-01 0.69 1.0 T 11 -143.5367818 -0.217994E-03 0.120E-01 0.64 1.0 T 12 -143.5369978 -0.216061E-03 0.723E-02 0.56 1.0 T 13 -143.5371904 -0.192540E-03 0.433E-02 0.48 1.0 T 14 -143.5372035 -0.131709E-04 0.268E-02 0.48 1.0 T 15 -143.5372069 -0.338260E-05 0.124E-02 0.48 1.0 T 16 -143.5372064 0.523467E-06 0.746E-03 0.48 1.4 T 17 -143.5372082 -0.183395E-05 0.367E-03 0.47 2.7 T 18 -143.5372088 -0.511673E-06 0.127E-03 0.47 7.9 T 19 -143.5372088 -0.258088E-07 0.276E-04 0.47 36.6 T 20 -143.5372088 -0.331738E-09 0.190E-04 0.47 53.1 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7153912 -19.4668 ... ... ... ... 126 2.0000 -0.4086065 -11.1187 127 2.0000 -0.4008128 -10.9067 128 2.0000 -0.3989745 -10.8566 129 2.0000 -0.3980936 -10.8327 130 2.0000 -0.3946855 -10.7399 131 2.0000 -0.3879809 -10.5575 132 0.9999 -0.3355240 -9.1301 (HOMO) 133 0.0001 -0.3182840 -8.6609 (LUMO) 134 0.0000 -0.3155942 -8.5878 135 0.0000 -0.3148207 -8.5667 136 -0.3043078 -8.2806 137 -0.2837876 -7.7223 ... ... ... 256 1.8443890 50.1884 ------------------------------------------------------------- HL-Gap 0.0172401 Eh 0.4691 eV Fermi-level -0.3443476 Eh -9.3702 eV SCC (total) 0 d, 0 h, 0 min, 0.313 sec SCC setup ... 0 min, 0.003 sec ( 1.112%) Dispersion ... 0 min, 0.003 sec ( 0.989%) classical contributions ... 0 min, 0.000 sec ( 0.126%) integral evaluation ... 0 min, 0.014 sec ( 4.478%) iterations ... 0 min, 0.242 sec ( 77.401%) molecular gradient ... 0 min, 0.048 sec ( 15.450%) printout ... 0 min, 0.001 sec ( 0.429%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.581765431753 Eh :: :: total w/o Gsasa/hb -141.538177432544 Eh :: :: gradient norm 0.085779681584 Eh/a0 :: :: HOMO-LUMO gap 0.469126441803 eV :: ::.................................................:: :: SCC energy -143.537208779238 Eh :: :: -> isotropic ES 0.177089263809 Eh :: :: -> anisotropic ES 0.001071105644 Eh :: :: -> anisotropic XC 0.109056802754 Eh :: :: -> dispersion -0.139925569062 Eh :: :: -> Gsolv -0.093239863971 Eh :: :: -> Gelec -0.049651864762 Eh :: :: -> Gsasa -0.048111879081 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.948364177637 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 294 : : ANC micro-cycles 20 : : degrees of freedom 288 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9164636158990561E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010013 0.010039 0.010139 0.010301 0.010417 0.010503 0.010565 0.010693 0.010735 0.010795 0.011227 Highest eigenvalues 2.061234 2.066742 2.069958 2.130517 2.130884 2.135678 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -143.5372088 -0.143537E+03 0.862E-05 0.47 0.0 T 2 -143.5372088 0.858336E-11 0.143E-04 0.47 70.9 T 3 -143.5372088 -0.913190E-10 0.193E-05 0.47 523.9 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.048 sec * total energy : -141.5817654 Eh change -0.3689138E-09 Eh gradient norm : 0.0857796 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3545186 α lambda -0.1860247E-01 maximum displ.: 0.1031117 α in ANC's #20, #65, #153, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -143.6452138 -0.143645E+03 0.150E-01 0.49 0.0 T 2 -143.6451986 0.152026E-04 0.147E-01 0.56 1.0 T 3 -143.6454253 -0.226734E-03 0.911E-02 0.52 1.0 T 4 -143.6453597 0.656814E-04 0.497E-02 0.51 1.0 T 5 -143.6454500 -0.903382E-04 0.144E-02 0.54 1.0 T 6 -143.6454583 -0.829974E-05 0.105E-02 0.53 1.0 T 7 -143.6454590 -0.698402E-06 0.355E-03 0.53 2.8 T 8 -143.6454592 -0.202622E-06 0.153E-03 0.53 6.6 T 9 -143.6454593 -0.669329E-07 0.107E-03 0.53 9.4 T 10 -143.6454593 -0.937391E-08 0.486E-04 0.53 20.8 T 11 -143.6454593 -0.115355E-08 0.298E-04 0.53 33.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.048 sec * total energy : -141.5943059 Eh change -0.1254052E-01 Eh gradient norm : 0.0294830 Eh/α predicted -0.1047224E-01 ( -16.49%) displ. norm : 0.3600293 α lambda -0.4927208E-02 maximum displ.: 0.1718812 α in ANC's #20, #23, #65, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -143.6968009 -0.143697E+03 0.896E-02 0.52 0.0 T 2 -143.6967726 0.282864E-04 0.111E-01 0.58 1.0 T 3 -143.6969043 -0.131646E-03 0.438E-02 0.55 1.0 T 4 -143.6968782 0.260544E-04 0.400E-02 0.54 1.0 T 5 -143.6969072 -0.289364E-04 0.108E-02 0.55 1.0 T 6 -143.6969092 -0.204279E-05 0.552E-03 0.55 1.8 T 7 -143.6969094 -0.199768E-06 0.250E-03 0.55 4.0 T 8 -143.6969095 -0.575112E-07 0.136E-03 0.55 7.4 T 9 -143.6969095 -0.131851E-08 0.116E-03 0.55 8.7 T 10 -143.6969095 -0.105588E-07 0.194E-04 0.55 52.1 T 11 -143.6969095 -0.426866E-09 0.200E-04 0.55 50.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.048 sec * total energy : -141.5973473 Eh change -0.3041378E-02 Eh gradient norm : 0.0088081 Eh/α predicted -0.2784888E-02 ( -8.43%) displ. norm : 0.3346723 α lambda -0.1444022E-02 maximum displ.: 0.1896079 α in ANC's #20, #23, #21, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -143.7041699 -0.143704E+03 0.661E-02 0.53 0.0 T 2 -143.7041363 0.335962E-04 0.114E-01 0.55 1.0 T 3 -143.7041941 -0.577819E-04 0.250E-02 0.55 1.0 T 4 -143.7041931 0.918875E-06 0.241E-02 0.55 1.0 T 5 -143.7041952 -0.208847E-05 0.482E-03 0.55 2.1 T 6 -143.7041954 -0.185357E-06 0.236E-03 0.55 4.3 T 7 -143.7041956 -0.151083E-06 0.126E-03 0.55 8.0 T 8 -143.7041956 -0.295514E-07 0.105E-03 0.55 9.6 T 9 -143.7041956 -0.476729E-08 0.496E-04 0.55 20.4 T 10 -143.7041956 -0.109593E-07 0.199E-04 0.55 50.8 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.048 sec * total energy : -141.5983610 Eh change -0.1013678E-02 Eh gradient norm : 0.0084501 Eh/α predicted -0.8028932E-03 ( -20.79%) displ. norm : 0.4199276 α lambda -0.1195302E-02 maximum displ.: 0.2340044 α in ANC's #20, #16, #23, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -143.7036858 -0.143704E+03 0.952E-02 0.54 0.0 T 2 -143.7036315 0.542885E-04 0.154E-01 0.55 1.0 T 3 -143.7037279 -0.964636E-04 0.306E-02 0.55 1.0 T 4 -143.7037243 0.365343E-05 0.342E-02 0.54 1.0 T 5 -143.7037294 -0.515213E-05 0.836E-03 0.54 1.2 T 6 -143.7037305 -0.106549E-05 0.294E-03 0.55 3.4 T 7 -143.7037306 -0.482009E-07 0.194E-03 0.54 5.2 T 8 -143.7037306 -0.266578E-07 0.599E-04 0.54 16.9 T 9 -143.7037306 0.409443E-09 0.457E-04 0.55 22.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.048 sec * total energy : -141.5990875 Eh change -0.7265117E-03 Eh gradient norm : 0.0070152 Eh/α predicted -0.7030854E-03 ( -3.22%) displ. norm : 0.2787415 α lambda -0.4845657E-03 maximum displ.: 0.1453452 α in ANC's #20, #16, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -143.6986874 -0.143699E+03 0.603E-02 0.55 0.0 T 2 -143.6986533 0.341396E-04 0.108E-01 0.55 1.0 T 3 -143.6987049 -0.515789E-04 0.206E-02 0.55 1.0 T 4 -143.6987047 0.181314E-06 0.186E-02 0.55 1.0 T 5 -143.6987054 -0.690531E-06 0.654E-03 0.55 1.5 T 6 -143.6987058 -0.427101E-06 0.101E-03 0.55 10.0 T 7 -143.6987058 -0.492588E-08 0.107E-03 0.55 9.4 T 8 -143.6987058 -0.167413E-07 0.456E-04 0.55 22.1 T 9 -143.6987058 -0.690136E-09 0.294E-04 0.55 34.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.048 sec * total energy : -141.5993930 Eh change -0.3055249E-03 Eh gradient norm : 0.0065014 Eh/α predicted -0.2611106E-03 ( -14.54%) displ. norm : 0.1917577 α lambda -0.2357496E-03 maximum displ.: 0.0733452 α in ANC's #20, #11, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -143.6981842 -0.143698E+03 0.399E-02 0.55 0.0 T 2 -143.6981774 0.678543E-05 0.591E-02 0.55 1.0 T 3 -143.6981900 -0.125548E-04 0.163E-02 0.55 1.0 T 4 -143.6981895 0.443507E-06 0.156E-02 0.55 1.0 T 5 -143.6981903 -0.817892E-06 0.397E-03 0.55 2.5 T 6 -143.6981905 -0.204192E-06 0.845E-04 0.55 12.0 T 7 -143.6981905 0.199904E-08 0.114E-03 0.55 8.9 T 8 -143.6981905 -0.767676E-08 0.238E-04 0.55 42.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.048 sec * total energy : -141.5995642 Eh change -0.1711769E-03 Eh gradient norm : 0.0038849 Eh/α predicted -0.1222323E-03 ( -28.59%) displ. norm : 0.2157426 α lambda -0.1939307E-03 maximum displ.: 0.0864775 α in ANC's #11, #6, #8, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -143.6997912 -0.143700E+03 0.405E-02 0.56 0.0 T 2 -143.6997866 0.456820E-05 0.577E-02 0.56 1.0 T 3 -143.6998016 -0.149820E-04 0.187E-02 0.56 1.0 T 4 -143.6998017 -0.180729E-06 0.142E-02 0.56 1.0 T 5 -143.6998022 -0.412495E-06 0.665E-03 0.56 1.5 T 6 -143.6998026 -0.396820E-06 0.735E-04 0.56 13.7 T 7 -143.6998026 0.281685E-08 0.912E-04 0.56 11.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.5996988 Eh change -0.1345375E-03 Eh gradient norm : 0.0031162 Eh/α predicted -0.1014791E-03 ( -24.57%) displ. norm : 0.1892202 α lambda -0.1170023E-03 maximum displ.: 0.0780569 α in ANC's #11, #8, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -143.7014295 -0.143701E+03 0.330E-02 0.56 0.0 T 2 -143.7014249 0.456672E-05 0.490E-02 0.56 1.0 T 3 -143.7014372 -0.123276E-04 0.148E-02 0.56 1.0 T 4 -143.7014372 0.464614E-07 0.111E-02 0.56 1.0 T 5 -143.7014377 -0.487883E-06 0.494E-03 0.56 2.0 T 6 -143.7014379 -0.226883E-06 0.708E-04 0.56 14.3 T 7 -143.7014379 -0.966227E-08 0.628E-04 0.56 16.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.5997843 Eh change -0.8554878E-04 Eh gradient norm : 0.0026388 Eh/α predicted -0.6059629E-04 ( -29.17%) displ. norm : 0.1965719 α lambda -0.9755462E-04 maximum displ.: 0.0823350 α in ANC's #11, #8, #6, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -143.7024045 -0.143702E+03 0.341E-02 0.56 0.0 T 2 -143.7023972 0.728238E-05 0.531E-02 0.57 1.0 T 3 -143.7024112 -0.139498E-04 0.145E-02 0.57 1.0 T 4 -143.7024105 0.616473E-06 0.117E-02 0.56 1.0 T 5 -143.7024115 -0.987552E-06 0.394E-03 0.57 2.6 T 6 -143.7024117 -0.155705E-06 0.862E-04 0.57 11.7 T 7 -143.7024117 -0.210066E-07 0.621E-04 0.56 16.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.5998540 Eh change -0.6972786E-04 Eh gradient norm : 0.0018949 Eh/α predicted -0.5066295E-04 ( -27.34%) displ. norm : 0.2390467 α lambda -0.6329209E-04 maximum displ.: 0.0996658 α in ANC's #11, #8, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -143.7023816 -0.143702E+03 0.400E-02 0.56 0.0 T 2 -143.7023713 0.103618E-04 0.620E-02 0.57 1.0 T 3 -143.7023877 -0.164272E-04 0.167E-02 0.57 1.0 T 4 -143.7023862 0.152153E-05 0.136E-02 0.56 1.0 T 5 -143.7023881 -0.195642E-05 0.275E-03 0.57 3.7 T 6 -143.7023882 -0.964205E-07 0.116E-03 0.57 8.7 T 7 -143.7023883 -0.348116E-07 0.713E-04 0.56 14.2 T 8 -143.7023883 -0.384210E-08 0.338E-04 0.56 29.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.048 sec * total energy : -141.5999050 Eh change -0.5099072E-04 Eh gradient norm : 0.0019096 Eh/α predicted -0.3245430E-04 ( -36.35%) displ. norm : 0.0769620 α lambda -0.2255909E-04 maximum displ.: 0.0323895 α in ANC's #8, #6, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -143.7018004 -0.143702E+03 0.140E-02 0.56 0.0 T 2 -143.7017998 0.589829E-06 0.184E-02 0.56 1.0 T 3 -143.7018008 -0.102185E-05 0.684E-03 0.56 1.5 T 4 -143.7018007 0.771534E-07 0.228E-03 0.56 4.4 T 5 -143.7018009 -0.142545E-06 0.186E-03 0.56 5.4 T 6 -143.7018009 -0.172746E-07 0.258E-04 0.56 39.1 T 7 -143.7018009 0.105715E-08 0.220E-04 0.56 46.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.5999300 Eh change -0.2498270E-04 Eh gradient norm : 0.0011744 Eh/α predicted -0.1130982E-04 ( -54.73%) displ. norm : 0.1510636 α lambda -0.3375343E-04 maximum displ.: 0.0581889 α in ANC's #8, #2, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -143.7010948 -0.143701E+03 0.222E-02 0.56 0.0 T 2 -143.7010945 0.338564E-06 0.236E-02 0.56 1.0 T 3 -143.7010964 -0.198540E-05 0.126E-02 0.56 1.0 T 4 -143.7010964 0.293598E-07 0.639E-03 0.56 1.6 T 5 -143.7010968 -0.371755E-06 0.229E-03 0.56 4.4 T 6 -143.7010968 -0.382864E-07 0.532E-04 0.56 19.0 T 7 -143.7010968 -0.285496E-09 0.395E-04 0.56 25.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.5999586 Eh change -0.2858554E-04 Eh gradient norm : 0.0020218 Eh/α predicted -0.1704996E-04 ( -40.35%) displ. norm : 0.0913640 α lambda -0.2109505E-04 maximum displ.: 0.0409121 α in ANC's #8, #2, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -143.7007323 -0.143701E+03 0.137E-02 0.56 0.0 T 2 -143.7007313 0.102637E-05 0.206E-02 0.56 1.0 T 3 -143.7007328 -0.155854E-05 0.608E-03 0.56 1.7 T 4 -143.7007328 0.529166E-07 0.343E-03 0.56 2.9 T 5 -143.7007329 -0.953623E-07 0.128E-03 0.56 7.9 T 6 -143.7007329 -0.105328E-07 0.233E-04 0.56 43.3 T 7 -143.7007329 -0.379970E-09 0.223E-04 0.56 45.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.5999734 Eh change -0.1484563E-04 Eh gradient norm : 0.0015362 Eh/α predicted -0.1063587E-04 ( -28.36%) displ. norm : 0.2073136 α lambda -0.2712196E-04 maximum displ.: 0.0917139 α in ANC's #8, #2, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -143.7012100 -0.143701E+03 0.266E-02 0.56 0.0 T 2 -143.7012094 0.526449E-06 0.250E-02 0.56 1.0 T 3 -143.7012105 -0.107603E-05 0.179E-02 0.56 1.0 T 4 -143.7012109 -0.420448E-06 0.562E-03 0.56 1.8 T 5 -143.7012112 -0.304165E-06 0.238E-03 0.56 4.2 T 6 -143.7012113 -0.425558E-07 0.435E-04 0.56 23.2 T 7 -143.7012113 0.529496E-10 0.455E-04 0.56 22.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.5999962 Eh change -0.2277457E-04 Eh gradient norm : 0.0015086 Eh/α predicted -0.1382228E-04 ( -39.31%) displ. norm : 0.1208553 α lambda -0.1531534E-04 maximum displ.: 0.0551358 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -143.7016170 -0.143702E+03 0.152E-02 0.56 0.0 T 2 -143.7016169 0.144675E-06 0.130E-02 0.56 1.0 T 3 -143.7016171 -0.250450E-06 0.113E-02 0.56 1.0 T 4 -143.7016174 -0.256541E-06 0.413E-03 0.56 2.4 T 5 -143.7016176 -0.184812E-06 0.147E-03 0.56 6.9 T 6 -143.7016176 -0.128408E-07 0.363E-04 0.56 27.8 T 7 -143.7016176 -0.291575E-08 0.216E-04 0.56 46.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6000115 Eh change -0.1531432E-04 Eh gradient norm : 0.0008911 Eh/α predicted -0.7712108E-05 ( -49.64%) displ. norm : 0.1034978 α lambda -0.1105022E-04 maximum displ.: 0.0512542 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -143.7018821 -0.143702E+03 0.138E-02 0.56 0.0 T 2 -143.7018818 0.296699E-06 0.132E-02 0.56 1.0 T 3 -143.7018823 -0.498843E-06 0.802E-03 0.56 1.3 T 4 -143.7018824 -0.993466E-07 0.305E-03 0.56 3.3 T 5 -143.7018825 -0.829564E-07 0.895E-04 0.56 11.3 T 6 -143.7018825 -0.667228E-08 0.258E-04 0.56 39.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -141.6000222 Eh change -0.1066599E-04 Eh gradient norm : 0.0009001 Eh/α predicted -0.5554411E-05 ( -47.92%) displ. norm : 0.0937271 α lambda -0.8416065E-05 maximum displ.: 0.0490728 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -143.7018813 -0.143702E+03 0.128E-02 0.56 0.0 T 2 -143.7018811 0.216191E-06 0.124E-02 0.56 1.0 T 3 -143.7018815 -0.401826E-06 0.695E-03 0.56 1.5 T 4 -143.7018815 -0.452912E-07 0.194E-03 0.56 5.2 T 5 -143.7018816 -0.607746E-07 0.880E-04 0.56 11.5 T 6 -143.7018816 -0.342396E-08 0.266E-04 0.56 37.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -141.6000315 Eh change -0.9285275E-05 Eh gradient norm : 0.0009074 Eh/α predicted -0.4229133E-05 ( -54.45%) displ. norm : 0.1207744 α lambda -0.1087419E-04 maximum displ.: 0.0638872 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -143.7016849 -0.143702E+03 0.162E-02 0.56 0.0 T 2 -143.7016845 0.474218E-06 0.172E-02 0.56 1.0 T 3 -143.7016853 -0.821756E-06 0.817E-03 0.56 1.2 T 4 -143.7016853 -0.533001E-07 0.289E-03 0.56 3.5 T 5 -143.7016854 -0.666642E-07 0.829E-04 0.56 12.2 T 6 -143.7016854 -0.534095E-08 0.272E-04 0.56 37.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -141.6000444 Eh change -0.1292753E-04 Eh gradient norm : 0.0008377 Eh/α predicted -0.5473953E-05 ( -57.66%) displ. norm : 0.1681670 α lambda -0.1361770E-04 maximum displ.: 0.0904302 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -143.7012846 -0.143701E+03 0.217E-02 0.56 0.0 T 2 -143.7012835 0.109859E-05 0.244E-02 0.56 1.0 T 3 -143.7012853 -0.187813E-05 0.108E-02 0.56 1.0 T 4 -143.7012853 -0.773667E-09 0.550E-03 0.56 1.8 T 5 -143.7012855 -0.190182E-06 0.132E-03 0.56 7.7 T 6 -143.7012855 -0.187210E-07 0.372E-04 0.56 27.2 T 7 -143.7012855 -0.705455E-09 0.359E-04 0.56 28.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6000607 Eh change -0.1633108E-04 Eh gradient norm : 0.0010480 Eh/α predicted -0.6895238E-05 ( -57.78%) displ. norm : 0.2260677 α lambda -0.1610452E-04 maximum displ.: 0.1230933 α in ANC's #2, #3, #6, ... * RMSD in coord.: 0.2696322 α energy gain -0.1829530E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9143181004071514E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010019 0.010047 0.010147 0.010316 0.010443 0.010547 0.010566 0.010688 0.010745 0.010890 0.011257 Highest eigenvalues 2.155878 2.157519 2.158553 2.249390 2.251792 2.252307 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -143.7009436 -0.143701E+03 0.269E-02 0.56 0.0 T 2 -143.7009423 0.128398E-05 0.285E-02 0.56 1.0 T 3 -143.7009446 -0.233473E-05 0.141E-02 0.56 1.0 T 4 -143.7009447 -0.315336E-07 0.654E-03 0.56 1.5 T 5 -143.7009450 -0.333152E-06 0.161E-03 0.56 6.3 T 6 -143.7009450 -0.261152E-07 0.462E-04 0.56 21.8 T 7 -143.7009450 -0.139087E-08 0.408E-04 0.56 24.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6000793 Eh change -0.1854677E-04 Eh gradient norm : 0.0012155 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0300785 α lambda -0.1566424E-05 maximum displ.: 0.0108553 α in ANC's #2, #3, #21, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -143.7015774 -0.143702E+03 0.820E-03 0.56 0.0 T 2 -143.7015771 0.315869E-06 0.122E-02 0.56 1.0 T 3 -143.7015776 -0.505873E-06 0.339E-03 0.56 3.0 T 4 -143.7015776 0.124460E-07 0.168E-03 0.56 6.0 T 5 -143.7015776 -0.320338E-07 0.728E-04 0.56 13.9 T 6 -143.7015776 -0.259473E-08 0.173E-04 0.56 58.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -141.6000873 Eh change -0.8041890E-05 Eh gradient norm : 0.0005643 Eh/α predicted -0.4279257E-05 ( -46.79%) displ. norm : 0.0630731 α lambda -0.9984507E-05 maximum displ.: 0.0244726 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -143.7021910 -0.143702E+03 0.118E-02 0.56 0.0 T 2 -143.7021904 0.548579E-06 0.166E-02 0.56 1.0 T 3 -143.7021913 -0.848578E-06 0.520E-03 0.56 1.9 T 4 -143.7021912 0.472220E-07 0.219E-03 0.56 4.6 T 5 -143.7021913 -0.851450E-07 0.812E-04 0.56 12.4 T 6 -143.7021913 -0.488882E-08 0.258E-04 0.56 39.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -141.6000975 Eh change -0.1018076E-04 Eh gradient norm : 0.0010796 Eh/α predicted -0.5006156E-05 ( -50.83%) displ. norm : 0.0873816 α lambda -0.8950828E-05 maximum displ.: 0.0365513 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -143.7019142 -0.143702E+03 0.145E-02 0.56 0.0 T 2 -143.7019130 0.123149E-05 0.226E-02 0.56 1.0 T 3 -143.7019147 -0.171128E-05 0.586E-03 0.56 1.7 T 4 -143.7019147 0.533718E-07 0.422E-03 0.56 2.4 T 5 -143.7019148 -0.936176E-07 0.478E-04 0.56 21.1 T 6 -143.7019148 -0.346594E-08 0.320E-04 0.56 31.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -141.6001071 Eh change -0.9615462E-05 Eh gradient norm : 0.0009129 Eh/α predicted -0.4494354E-05 ( -53.26%) displ. norm : 0.1151155 α lambda -0.9490975E-05 maximum displ.: 0.0513999 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -143.7015715 -0.143702E+03 0.174E-02 0.56 0.0 T 2 -143.7015702 0.128582E-05 0.251E-02 0.56 1.0 T 3 -143.7015721 -0.190258E-05 0.731E-03 0.56 1.4 T 4 -143.7015720 0.106828E-06 0.454E-03 0.56 2.2 T 5 -143.7015722 -0.159659E-06 0.757E-04 0.56 13.4 T 6 -143.7015722 -0.205847E-07 0.323E-04 0.56 31.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -141.6001173 Eh change -0.1019476E-04 Eh gradient norm : 0.0006312 Eh/α predicted -0.4778774E-05 ( -53.13%) displ. norm : 0.1345200 α lambda -0.1032993E-04 maximum displ.: 0.0632986 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -143.7014543 -0.143701E+03 0.169E-02 0.57 0.0 T 2 -143.7014533 0.986633E-06 0.225E-02 0.57 1.0 T 3 -143.7014548 -0.146907E-05 0.793E-03 0.57 1.3 T 4 -143.7014548 0.263292E-07 0.524E-03 0.57 1.9 T 5 -143.7014549 -0.104585E-06 0.890E-04 0.57 11.4 T 6 -143.7014549 -0.625147E-08 0.358E-04 0.57 28.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -141.6001290 Eh change -0.1165822E-04 Eh gradient norm : 0.0006325 Eh/α predicted -0.5206849E-05 ( -55.34%) displ. norm : 0.1683413 α lambda -0.1256158E-04 maximum displ.: 0.0824792 α in ANC's #2, #3, #10, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -143.7014095 -0.143701E+03 0.182E-02 0.57 0.0 T 2 -143.7014090 0.462062E-06 0.192E-02 0.57 1.0 T 3 -143.7014099 -0.850803E-06 0.102E-02 0.57 1.0 T 4 -143.7014100 -0.733820E-07 0.397E-03 0.57 2.5 T 5 -143.7014101 -0.100409E-06 0.120E-03 0.57 8.4 T 6 -143.7014101 -0.918655E-08 0.305E-04 0.57 33.1 T 7 -143.7014101 -0.568207E-09 0.286E-04 0.57 35.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6001440 Eh change -0.1502631E-04 Eh gradient norm : 0.0008933 Eh/α predicted -0.6363636E-05 ( -57.65%) displ. norm : 0.2274937 α lambda -0.1671422E-04 maximum displ.: 0.1143859 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -143.7013772 -0.143701E+03 0.239E-02 0.57 0.0 T 2 -143.7013763 0.930943E-06 0.249E-02 0.57 1.0 T 3 -143.7013779 -0.161654E-05 0.132E-02 0.57 1.0 T 4 -143.7013780 -0.886299E-07 0.550E-03 0.57 1.8 T 5 -143.7013782 -0.228637E-06 0.138E-03 0.57 7.3 T 6 -143.7013782 -0.145590E-07 0.446E-04 0.57 22.7 T 7 -143.7013782 0.435790E-09 0.412E-04 0.57 24.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6001641 Eh change -0.2014562E-04 Eh gradient norm : 0.0010403 Eh/α predicted -0.8550729E-05 ( -57.56%) displ. norm : 0.2969987 α lambda -0.2079126E-04 maximum displ.: 0.1525265 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -143.7013629 -0.143701E+03 0.303E-02 0.57 0.0 T 2 -143.7013618 0.105781E-05 0.299E-02 0.57 1.0 T 3 -143.7013638 -0.201520E-05 0.171E-02 0.57 1.0 T 4 -143.7013641 -0.244041E-06 0.695E-03 0.57 1.5 T 5 -143.7013644 -0.322559E-06 0.212E-03 0.57 4.8 T 6 -143.7013644 -0.324163E-07 0.552E-04 0.57 18.3 T 7 -143.7013644 0.117225E-08 0.443E-04 0.57 22.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6001898 Eh change -0.2566329E-04 Eh gradient norm : 0.0009679 Eh/α predicted -0.1080579E-04 ( -57.89%) displ. norm : 0.3638012 α lambda -0.2430103E-04 maximum displ.: 0.1903346 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -143.7011741 -0.143701E+03 0.376E-02 0.57 0.0 T 2 -143.7011717 0.246638E-05 0.391E-02 0.57 1.0 T 3 -143.7011759 -0.428079E-05 0.202E-02 0.57 1.0 T 4 -143.7011763 -0.337392E-06 0.881E-03 0.57 1.1 T 5 -143.7011768 -0.479640E-06 0.258E-03 0.57 3.9 T 6 -143.7011768 -0.515413E-07 0.646E-04 0.57 15.6 T 7 -143.7011768 0.115278E-09 0.479E-04 0.57 21.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6002201 Eh change -0.3032701E-04 Eh gradient norm : 0.0008571 Eh/α predicted -0.1287210E-04 ( -57.56%) displ. norm : 0.4068276 α lambda -0.2719751E-04 maximum displ.: 0.2170587 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -143.7010807 -0.143701E+03 0.428E-02 0.57 0.0 T 2 -143.7010763 0.441251E-05 0.470E-02 0.57 1.0 T 3 -143.7010834 -0.715075E-05 0.222E-02 0.57 1.0 T 4 -143.7010837 -0.268543E-06 0.123E-02 0.57 1.0 T 5 -143.7010844 -0.753761E-06 0.311E-03 0.57 3.2 T 6 -143.7010845 -0.764500E-07 0.651E-04 0.57 15.5 T 7 -143.7010845 -0.162913E-08 0.583E-04 0.57 17.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6002540 Eh change -0.3382560E-04 Eh gradient norm : 0.0009156 Eh/α predicted -0.1460183E-04 ( -56.83%) displ. norm : 0.4303239 α lambda -0.2962852E-04 maximum displ.: 0.2347554 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -143.7011602 -0.143701E+03 0.474E-02 0.57 0.0 T 2 -143.7011527 0.750701E-05 0.566E-02 0.57 1.0 T 3 -143.7011644 -0.117119E-04 0.230E-02 0.57 1.0 T 4 -143.7011644 0.682996E-07 0.153E-02 0.57 1.0 T 5 -143.7011654 -0.106829E-05 0.344E-03 0.57 2.9 T 6 -143.7011655 -0.103157E-06 0.700E-04 0.57 14.4 T 7 -143.7011655 -0.178946E-08 0.662E-04 0.57 15.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6002885 Eh change -0.3449345E-04 Eh gradient norm : 0.0009903 Eh/α predicted -0.1603654E-04 ( -53.51%) displ. norm : 0.3615143 α lambda -0.2732078E-04 maximum displ.: 0.2031844 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -143.7017088 -0.143702E+03 0.428E-02 0.57 0.0 T 2 -143.7016999 0.892208E-05 0.576E-02 0.57 1.0 T 3 -143.7017133 -0.134347E-04 0.186E-02 0.57 1.0 T 4 -143.7017129 0.392553E-06 0.145E-02 0.57 1.0 T 5 -143.7017138 -0.924951E-06 0.307E-03 0.57 3.3 T 6 -143.7017139 -0.928854E-07 0.663E-04 0.57 15.2 T 7 -143.7017139 -0.113099E-08 0.611E-04 0.57 16.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6003207 Eh change -0.3228434E-04 Eh gradient norm : 0.0009689 Eh/α predicted -0.1445632E-04 ( -55.22%) displ. norm : 0.4172873 α lambda -0.3095120E-04 maximum displ.: 0.2383176 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -143.7015591 -0.143702E+03 0.518E-02 0.57 0.0 T 2 -143.7015444 0.147532E-04 0.731E-02 0.57 1.0 T 3 -143.7015660 -0.216085E-04 0.213E-02 0.57 1.0 T 4 -143.7015653 0.721533E-06 0.173E-02 0.57 1.0 T 5 -143.7015666 -0.134809E-05 0.314E-03 0.57 3.2 T 6 -143.7015667 -0.100635E-06 0.831E-04 0.57 12.2 T 7 -143.7015667 -0.393413E-08 0.677E-04 0.57 14.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6003571 Eh change -0.3636753E-04 Eh gradient norm : 0.0009981 Eh/α predicted -0.1667570E-04 ( -54.15%) displ. norm : 0.4163782 α lambda -0.3051505E-04 maximum displ.: 0.2421555 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -143.7014505 -0.143701E+03 0.523E-02 0.57 0.0 T 2 -143.7014349 0.156576E-04 0.754E-02 0.57 1.0 T 3 -143.7014578 -0.229497E-04 0.206E-02 0.57 1.0 T 4 -143.7014571 0.746466E-06 0.165E-02 0.57 1.0 T 5 -143.7014584 -0.132885E-05 0.292E-03 0.57 3.5 T 6 -143.7014585 -0.843780E-07 0.841E-04 0.57 12.0 T 7 -143.7014585 -0.615054E-08 0.661E-04 0.57 15.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6003924 Eh change -0.3530884E-04 Eh gradient norm : 0.0008923 Eh/α predicted -0.1643691E-04 ( -53.45%) displ. norm : 0.3391864 α lambda -0.2322871E-04 maximum displ.: 0.2003687 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -143.7016696 -0.143702E+03 0.435E-02 0.56 0.0 T 2 -143.7016594 0.102800E-04 0.616E-02 0.56 1.0 T 3 -143.7016743 -0.149245E-04 0.175E-02 0.56 1.0 T 4 -143.7016739 0.370463E-06 0.125E-02 0.56 1.0 T 5 -143.7016747 -0.797559E-06 0.228E-03 0.56 4.4 T 6 -143.7016748 -0.471299E-07 0.633E-04 0.56 16.0 T 7 -143.7016748 -0.260712E-08 0.565E-04 0.56 17.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6004175 Eh change -0.2505878E-04 Eh gradient norm : 0.0007343 Eh/α predicted -0.1220954E-04 ( -51.28%) displ. norm : 0.2010398 α lambda -0.1225571E-04 maximum displ.: 0.1204864 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -143.7013338 -0.143701E+03 0.249E-02 0.56 0.0 T 2 -143.7013316 0.221329E-05 0.309E-02 0.56 1.0 T 3 -143.7013349 -0.336779E-05 0.116E-02 0.56 1.0 T 4 -143.7013350 -0.118766E-07 0.617E-03 0.56 1.6 T 5 -143.7013352 -0.220199E-06 0.166E-03 0.56 6.1 T 6 -143.7013352 -0.205472E-07 0.329E-04 0.56 30.7 T 7 -143.7013352 -0.721684E-09 0.293E-04 0.56 34.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6004311 Eh change -0.1367667E-04 Eh gradient norm : 0.0006261 Eh/α predicted -0.6240424E-05 ( -54.37%) displ. norm : 0.1380765 α lambda -0.1105002E-04 maximum displ.: 0.0801328 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -143.7020991 -0.143702E+03 0.200E-02 0.56 0.0 T 2 -143.7020985 0.544892E-06 0.185E-02 0.56 1.0 T 3 -143.7020993 -0.738707E-06 0.121E-02 0.56 1.0 T 4 -143.7020996 -0.273474E-06 0.381E-03 0.56 2.7 T 5 -143.7020997 -0.120558E-06 0.147E-03 0.56 6.9 T 6 -143.7020997 -0.148738E-07 0.281E-04 0.56 35.9 T 7 -143.7020997 0.531003E-09 0.224E-04 0.56 45.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6004422 Eh change -0.1104712E-04 Eh gradient norm : 0.0008321 Eh/α predicted -0.5574102E-05 ( -49.54%) displ. norm : 0.2185522 α lambda -0.1171042E-04 maximum displ.: 0.1327725 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -143.7004402 -0.143700E+03 0.271E-02 0.56 0.0 T 2 -143.7004390 0.116491E-05 0.264E-02 0.56 1.0 T 3 -143.7004407 -0.163099E-05 0.160E-02 0.56 1.0 T 4 -143.7004411 -0.468782E-06 0.446E-03 0.56 2.3 T 5 -143.7004413 -0.138949E-06 0.134E-03 0.56 7.5 T 6 -143.7004413 -0.112397E-07 0.351E-04 0.56 28.8 T 7 -143.7004413 0.893010E-10 0.251E-04 0.56 40.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6004514 Eh change -0.9166857E-05 Eh gradient norm : 0.0009462 Eh/α predicted -0.5981578E-05 ( -34.75%) displ. norm : 0.0834784 α lambda -0.6414975E-05 maximum displ.: 0.0502775 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -143.7011379 -0.143701E+03 0.118E-02 0.56 0.0 T 2 -143.7011378 0.989781E-07 0.950E-03 0.56 1.1 T 3 -143.7011379 -0.523006E-07 0.796E-03 0.56 1.3 T 4 -143.7011381 -0.189844E-06 0.159E-03 0.56 6.3 T 5 -143.7011381 -0.301462E-07 0.622E-04 0.56 16.2 T 6 -143.7011381 -0.218935E-08 0.203E-04 0.56 49.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -141.6004592 Eh change -0.7805158E-05 Eh gradient norm : 0.0005438 Eh/α predicted -0.3220167E-05 ( -58.74%) displ. norm : 0.3126951 α lambda -0.1679671E-04 maximum displ.: 0.1995218 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -143.7018649 -0.143702E+03 0.385E-02 0.56 0.0 T 2 -143.7018630 0.184495E-05 0.338E-02 0.56 1.0 T 3 -143.7018650 -0.200137E-05 0.245E-02 0.56 1.0 T 4 -143.7018667 -0.165325E-05 0.451E-03 0.56 2.2 T 5 -143.7018669 -0.259502E-06 0.171E-03 0.56 5.9 T 6 -143.7018670 -0.166082E-07 0.733E-04 0.56 13.8 T 7 -143.7018670 -0.979895E-09 0.392E-04 0.56 25.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6004780 Eh change -0.1885671E-04 Eh gradient norm : 0.0012427 Eh/α predicted -0.8766494E-05 ( -53.51%) displ. norm : 0.3222947 α lambda -0.1421504E-04 maximum displ.: 0.2112522 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -143.7016725 -0.143702E+03 0.370E-02 0.56 0.0 T 2 -143.7016702 0.229848E-05 0.352E-02 0.56 1.0 T 3 -143.7016735 -0.326841E-05 0.218E-02 0.56 1.0 T 4 -143.7016746 -0.105359E-05 0.448E-03 0.56 2.3 T 5 -143.7016749 -0.290454E-06 0.202E-03 0.56 5.0 T 6 -143.7016749 -0.245720E-07 0.663E-04 0.56 15.2 T 7 -143.7016749 0.286633E-09 0.383E-04 0.56 26.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6004932 Eh change -0.1520723E-04 Eh gradient norm : 0.0014464 Eh/α predicted -0.7438440E-05 ( -51.09%) displ. norm : 0.0988023 α lambda -0.1055317E-04 maximum displ.: 0.0639423 α in ANC's #2, #1, #3, ... * RMSD in coord.: 0.4843917 α energy gain -0.4324984E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9207501160194413E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010029 0.010055 0.010175 0.010324 0.010435 0.010501 0.010542 0.010696 0.010735 0.010869 0.011182 Highest eigenvalues 2.156496 2.156603 2.158647 2.249713 2.250496 2.252696 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -143.7022245 -0.143702E+03 0.105E-02 0.56 0.0 T 2 -143.7022245 0.842623E-07 0.946E-03 0.56 1.1 T 3 -143.7022246 -0.178813E-06 0.666E-03 0.56 1.5 T 4 -143.7022247 -0.909172E-07 0.170E-03 0.56 5.9 T 5 -143.7022248 -0.469135E-07 0.108E-03 0.56 9.3 T 6 -143.7022248 -0.550196E-08 0.193E-04 0.56 52.2 T 7 -143.7022248 -0.270575E-10 0.140E-04 0.56 72.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6005063 Eh change -0.1303677E-04 Eh gradient norm : 0.0009738 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0301971 α lambda -0.9840937E-06 maximum displ.: 0.0134224 α in ANC's #1, #30, #15, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -143.7014935 -0.143701E+03 0.569E-03 0.56 0.0 T 2 -143.7014935 -0.129603E-07 0.432E-03 0.56 2.3 T 3 -143.7014935 0.124107E-07 0.427E-03 0.56 2.4 T 4 -143.7014935 -0.496025E-07 0.822E-04 0.56 12.3 T 5 -143.7014935 -0.809391E-08 0.426E-04 0.56 23.7 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.048 sec * total energy : -141.6005146 Eh change -0.8327168E-05 Eh gradient norm : 0.0004002 Eh/α predicted -0.3549290E-05 ( -57.38%) displ. norm : 0.0852828 α lambda -0.1252815E-04 maximum displ.: 0.0392056 α in ANC's #1, #8, #30, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -143.7009156 -0.143701E+03 0.150E-02 0.56 0.0 T 2 -143.7009154 0.252841E-06 0.154E-02 0.56 1.0 T 3 -143.7009160 -0.586790E-06 0.852E-03 0.56 1.2 T 4 -143.7009160 -0.523436E-07 0.211E-03 0.56 4.8 T 5 -143.7009161 -0.799532E-07 0.118E-03 0.56 8.5 T 6 -143.7009161 -0.850241E-08 0.302E-04 0.56 33.4 T 7 -143.7009161 -0.382016E-09 0.202E-04 0.56 50.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6005268 Eh change -0.1223180E-04 Eh gradient norm : 0.0009048 Eh/α predicted -0.6285618E-05 ( -48.61%) displ. norm : 0.0733824 α lambda -0.6505180E-05 maximum displ.: 0.0375226 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -143.7011085 -0.143701E+03 0.988E-03 0.56 0.0 T 2 -143.7011085 0.300653E-07 0.807E-03 0.56 1.3 T 3 -143.7011085 -0.365507E-07 0.704E-03 0.56 1.4 T 4 -143.7011086 -0.116772E-06 0.106E-03 0.56 9.6 T 5 -143.7011087 -0.275566E-07 0.510E-04 0.56 19.8 T 6 -143.7011087 -0.135387E-08 0.184E-04 0.56 54.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -141.6005341 Eh change -0.7274474E-05 Eh gradient norm : 0.0008208 Eh/α predicted -0.3263263E-05 ( -55.14%) displ. norm : 0.1069891 α lambda -0.8754149E-05 maximum displ.: 0.0557791 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -143.7013554 -0.143701E+03 0.131E-02 0.56 0.0 T 2 -143.7013553 0.401226E-07 0.103E-02 0.56 1.0 T 3 -143.7013553 0.469537E-07 0.101E-02 0.56 1.0 T 4 -143.7013555 -0.253848E-06 0.152E-03 0.56 6.7 T 5 -143.7013556 -0.493286E-07 0.687E-04 0.56 14.7 T 6 -143.7013556 -0.252095E-08 0.211E-04 0.56 47.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -141.6005445 Eh change -0.1036352E-04 Eh gradient norm : 0.0005662 Eh/α predicted -0.4401179E-05 ( -57.53%) displ. norm : 0.1681450 α lambda -0.1326060E-04 maximum displ.: 0.0883249 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -143.7016010 -0.143702E+03 0.196E-02 0.56 0.0 T 2 -143.7016010 -0.454577E-07 0.148E-02 0.56 1.0 T 3 -143.7016008 0.186576E-06 0.151E-02 0.56 1.0 T 4 -143.7016015 -0.650907E-06 0.154E-03 0.56 6.5 T 5 -143.7016016 -0.137879E-06 0.114E-03 0.56 8.9 T 6 -143.7016016 -0.851941E-08 0.357E-04 0.56 28.3 T 7 -143.7016016 -0.457248E-09 0.176E-04 0.56 57.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6005590 Eh change -0.1454483E-04 Eh gradient norm : 0.0006824 Eh/α predicted -0.6714279E-05 ( -53.84%) displ. norm : 0.1711804 α lambda -0.1195890E-04 maximum displ.: 0.0914942 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -143.7018331 -0.143702E+03 0.195E-02 0.56 0.0 T 2 -143.7018330 0.805666E-07 0.147E-02 0.56 1.0 T 3 -143.7018325 0.510310E-06 0.163E-02 0.56 1.0 T 4 -143.7018335 -0.999392E-06 0.292E-03 0.56 3.5 T 5 -143.7018337 -0.129216E-06 0.108E-03 0.56 9.3 T 6 -143.7018337 -0.600016E-08 0.339E-04 0.56 29.8 T 7 -143.7018337 -0.193100E-08 0.168E-04 0.56 60.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.048 sec * total energy : -141.6005718 Eh change -0.1276963E-04 Eh gradient norm : 0.0009327 Eh/α predicted -0.6059895E-05 ( -52.54%) displ. norm : 0.1656922 α lambda -0.1075144E-04 maximum displ.: 0.0898205 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -143.7017882 -0.143702E+03 0.190E-02 0.56 0.0 T 2 -143.7017883 -0.759952E-07 0.131E-02 0.56 1.0 T 3 -143.7017874 0.890499E-06 0.168E-02 0.56 1.0 T 4 -143.7017885 -0.115234E-05 0.200E-03 0.56 5.1 T 5 -143.7017887 -0.130428E-06 0.121E-03 0.56 8.4 T 6 -143.7017887 -0.582301E-08 0.304E-04 0.56 33.3 T 7 -143.7017887 -0.844523E-09 0.166E-04 0.56 60.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6005835 Eh change -0.1173493E-04 Eh gradient norm : 0.0007885 Eh/α predicted -0.5442443E-05 ( -53.62%) displ. norm : 0.1800452 α lambda -0.1132349E-04 maximum displ.: 0.0990594 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -143.7015996 -0.143702E+03 0.209E-02 0.56 0.0 T 2 -143.7015994 0.208037E-06 0.168E-02 0.56 1.0 T 3 -143.7015992 0.138586E-06 0.164E-02 0.56 1.0 T 4 -143.7016001 -0.887789E-06 0.262E-03 0.56 3.9 T 5 -143.7016003 -0.156730E-06 0.164E-03 0.56 6.2 T 6 -143.7016003 -0.877887E-08 0.337E-04 0.56 29.9 T 7 -143.7016003 -0.121267E-08 0.173E-04 0.56 58.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6005968 Eh change -0.1325721E-04 Eh gradient norm : 0.0005712 Eh/α predicted -0.5744545E-05 ( -56.67%) displ. norm : 0.2171155 α lambda -0.1297035E-04 maximum displ.: 0.1203705 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -143.7014565 -0.143701E+03 0.252E-02 0.56 0.0 T 2 -143.7014563 0.137176E-06 0.191E-02 0.56 1.0 T 3 -143.7014555 0.850886E-06 0.211E-02 0.56 1.0 T 4 -143.7014572 -0.171557E-05 0.283E-03 0.56 3.6 T 5 -143.7014575 -0.253630E-06 0.163E-03 0.56 6.2 T 6 -143.7014575 -0.147418E-07 0.427E-04 0.56 23.6 T 7 -143.7014575 0.229846E-09 0.277E-04 0.56 36.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6006123 Eh change -0.1556041E-04 Eh gradient norm : 0.0006183 Eh/α predicted -0.6622249E-05 ( -57.44%) displ. norm : 0.2482387 α lambda -0.1385308E-04 maximum displ.: 0.1387098 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -143.7011495 -0.143701E+03 0.297E-02 0.56 0.0 T 2 -143.7011496 -0.122744E-06 0.217E-02 0.56 1.0 T 3 -143.7011481 0.153221E-05 0.256E-02 0.56 1.0 T 4 -143.7011506 -0.253079E-05 0.325E-03 0.56 3.1 T 5 -143.7011510 -0.376681E-06 0.159E-03 0.56 6.4 T 6 -143.7011510 -0.301631E-07 0.565E-04 0.56 17.9 T 7 -143.7011510 0.961734E-09 0.304E-04 0.56 33.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6006288 Eh change -0.1648050E-04 Eh gradient norm : 0.0007905 Eh/α predicted -0.7119096E-05 ( -56.80%) displ. norm : 0.2500900 α lambda -0.1363479E-04 maximum displ.: 0.1403921 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -143.7011079 -0.143701E+03 0.305E-02 0.56 0.0 T 2 -143.7011083 -0.463609E-06 0.203E-02 0.56 1.0 T 3 -143.7011053 0.301398E-05 0.283E-02 0.56 1.0 T 4 -143.7011089 -0.359689E-05 0.311E-03 0.56 3.2 T 5 -143.7011093 -0.371986E-06 0.157E-03 0.56 6.4 T 6 -143.7011093 -0.350569E-07 0.573E-04 0.56 17.6 T 7 -143.7011093 0.181240E-08 0.286E-04 0.56 35.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6006456 Eh change -0.1681133E-04 Eh gradient norm : 0.0007980 Eh/α predicted -0.7011761E-05 ( -58.29%) displ. norm : 0.3127050 α lambda -0.1764936E-04 maximum displ.: 0.1764058 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -143.7009966 -0.143701E+03 0.385E-02 0.56 0.0 T 2 -143.7009973 -0.704541E-06 0.254E-02 0.56 1.0 T 3 -143.7009927 0.460339E-05 0.359E-02 0.56 1.0 T 4 -143.7009981 -0.537314E-05 0.407E-03 0.56 2.5 T 5 -143.7009986 -0.534543E-06 0.223E-03 0.56 4.5 T 6 -143.7009987 -0.487153E-07 0.703E-04 0.56 14.4 T 7 -143.7009987 0.364167E-08 0.435E-04 0.56 23.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6006674 Eh change -0.2174905E-04 Eh gradient norm : 0.0008394 Eh/α predicted -0.9210773E-05 ( -57.65%) displ. norm : 0.3984566 α lambda -0.2425844E-04 maximum displ.: 0.2264837 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -143.7007542 -0.143701E+03 0.491E-02 0.55 0.0 T 2 -143.7007552 -0.100973E-05 0.329E-02 0.55 1.0 T 3 -143.7007496 0.560004E-05 0.445E-02 0.56 1.0 T 4 -143.7007565 -0.686799E-05 0.553E-03 0.56 1.8 T 5 -143.7007573 -0.790703E-06 0.281E-03 0.56 3.6 T 6 -143.7007574 -0.638285E-07 0.965E-04 0.56 10.5 T 7 -143.7007574 0.275318E-08 0.703E-04 0.56 14.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6006983 Eh change -0.3090287E-04 Eh gradient norm : 0.0010152 Eh/α predicted -0.1299088E-04 ( -57.96%) displ. norm : 0.4643728 α lambda -0.3093097E-04 maximum displ.: 0.2655586 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -143.7007153 -0.143701E+03 0.578E-02 0.55 0.0 T 2 -143.7007159 -0.646328E-06 0.409E-02 0.55 1.0 T 3 -143.7007115 0.439399E-05 0.484E-02 0.56 1.0 T 4 -143.7007183 -0.674052E-05 0.721E-03 0.56 1.4 T 5 -143.7007192 -0.954095E-06 0.309E-03 0.55 3.3 T 6 -143.7007193 -0.616845E-07 0.123E-03 0.55 8.2 T 7 -143.7007193 -0.597601E-08 0.883E-04 0.55 11.4 T 8 -143.7007193 -0.166025E-07 0.304E-04 0.55 33.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.048 sec * total energy : -141.6007332 Eh change -0.3490602E-04 Eh gradient norm : 0.0012631 Eh/α predicted -0.1695379E-04 ( -51.43%) displ. norm : 0.3369023 α lambda -0.2567507E-04 maximum displ.: 0.1941317 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -143.7016816 -0.143702E+03 0.438E-02 0.55 0.0 T 2 -143.7016812 0.442650E-06 0.354E-02 0.55 1.0 T 3 -143.7016814 -0.275833E-06 0.310E-02 0.55 1.0 T 4 -143.7016834 -0.194425E-05 0.723E-03 0.55 1.4 T 5 -143.7016840 -0.563880E-06 0.242E-03 0.55 4.2 T 6 -143.7016840 -0.379489E-07 0.908E-04 0.55 11.1 T 7 -143.7016840 -0.541701E-08 0.669E-04 0.55 15.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6007642 Eh change -0.3105651E-04 Eh gradient norm : 0.0010976 Eh/α predicted -0.1348790E-04 ( -56.57%) displ. norm : 0.4873051 α lambda -0.3224718E-04 maximum displ.: 0.2864394 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -143.7007072 -0.143701E+03 0.642E-02 0.55 0.0 T 2 -143.7007063 0.907180E-06 0.520E-02 0.54 1.0 T 3 -143.7007071 -0.809454E-06 0.448E-02 0.55 1.0 T 4 -143.7007109 -0.381559E-05 0.989E-03 0.55 1.0 T 5 -143.7007120 -0.105565E-05 0.349E-03 0.55 2.9 T 6 -143.7007121 -0.745048E-07 0.132E-03 0.55 7.6 T 7 -143.7007121 -0.135231E-07 0.954E-04 0.55 10.6 T 8 -143.7007121 -0.947671E-08 0.348E-04 0.55 29.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.048 sec * total energy : -141.6007972 Eh change -0.3292810E-04 Eh gradient norm : 0.0012705 Eh/α predicted -0.1783093E-04 ( -45.85%) displ. norm : 0.1795279 α lambda -0.1988455E-04 maximum displ.: 0.1043256 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -143.7027342 -0.143703E+03 0.286E-02 0.55 0.0 T 2 -143.7027335 0.755050E-06 0.285E-02 0.54 1.0 T 3 -143.7027350 -0.154797E-05 0.161E-02 0.55 1.0 T 4 -143.7027352 -0.164892E-06 0.594E-03 0.55 1.7 T 5 -143.7027355 -0.300688E-06 0.208E-03 0.55 4.9 T 6 -143.7027355 -0.302342E-07 0.462E-04 0.55 21.9 T 7 -143.7027355 -0.103719E-08 0.387E-04 0.55 26.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6008152 Eh change -0.1806772E-04 Eh gradient norm : 0.0012997 Eh/α predicted -0.1008506E-04 ( -44.18%) displ. norm : 0.1985021 α lambda -0.1634980E-04 maximum displ.: 0.1205681 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -143.7019961 -0.143702E+03 0.299E-02 0.54 0.0 T 2 -143.7019955 0.593010E-06 0.278E-02 0.54 1.0 T 3 -143.7019966 -0.108634E-05 0.184E-02 0.54 1.0 T 4 -143.7019970 -0.405198E-06 0.513E-03 0.54 2.0 T 5 -143.7019972 -0.212504E-06 0.188E-03 0.54 5.4 T 6 -143.7019972 -0.219011E-07 0.475E-04 0.54 21.2 T 7 -143.7019972 -0.188032E-08 0.364E-04 0.54 27.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6008322 Eh change -0.1694207E-04 Eh gradient norm : 0.0010016 Eh/α predicted -0.8320493E-05 ( -50.89%) displ. norm : 0.1334977 α lambda -0.1380700E-04 maximum displ.: 0.0746468 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -143.7015358 -0.143702E+03 0.219E-02 0.54 0.0 T 2 -143.7015353 0.520031E-06 0.225E-02 0.54 1.0 T 3 -143.7015362 -0.946845E-06 0.124E-02 0.54 1.0 T 4 -143.7015363 -0.140420E-06 0.358E-03 0.54 2.8 T 5 -143.7015365 -0.101593E-06 0.156E-03 0.54 6.5 T 6 -143.7015365 -0.126333E-07 0.320E-04 0.54 31.6 T 7 -143.7015365 -0.642274E-09 0.261E-04 0.54 38.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6008479 Eh change -0.1570911E-04 Eh gradient norm : 0.0009186 Eh/α predicted -0.6959504E-05 ( -55.70%) displ. norm : 0.1694244 α lambda -0.1485194E-04 maximum displ.: 0.0918200 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -143.7009899 -0.143701E+03 0.267E-02 0.54 0.0 T 2 -143.7009892 0.751572E-06 0.263E-02 0.54 1.0 T 3 -143.7009904 -0.125871E-05 0.157E-02 0.54 1.0 T 4 -143.7009908 -0.337730E-06 0.343E-03 0.54 2.9 T 5 -143.7009909 -0.106288E-06 0.142E-03 0.54 7.1 T 6 -143.7009909 -0.102252E-07 0.395E-04 0.54 25.6 T 7 -143.7009909 -0.124743E-09 0.298E-04 0.54 33.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6008636 Eh change -0.1570711E-04 Eh gradient norm : 0.0008649 Eh/α predicted -0.7524989E-05 ( -52.09%) displ. norm : 0.1646243 α lambda -0.1210272E-04 maximum displ.: 0.0883277 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -143.7007989 -0.143701E+03 0.246E-02 0.54 0.0 T 2 -143.7007982 0.699254E-06 0.228E-02 0.54 1.0 T 3 -143.7007991 -0.913439E-06 0.152E-02 0.54 1.0 T 4 -143.7007996 -0.481199E-06 0.301E-03 0.54 3.4 T 5 -143.7007997 -0.712850E-07 0.134E-03 0.54 7.5 T 6 -143.7007997 -0.946906E-08 0.386E-04 0.54 26.2 T 7 -143.7007997 -0.443549E-09 0.321E-04 0.54 31.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6008772 Eh change -0.1359458E-04 Eh gradient norm : 0.0009335 Eh/α predicted -0.6127237E-05 ( -54.93%) displ. norm : 0.2223372 α lambda -0.1558165E-04 maximum displ.: 0.1201404 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -143.7005457 -0.143701E+03 0.310E-02 0.54 0.0 T 2 -143.7005443 0.139696E-05 0.285E-02 0.54 1.0 T 3 -143.7005459 -0.155149E-05 0.194E-02 0.54 1.0 T 4 -143.7005468 -0.945437E-06 0.450E-03 0.54 2.2 T 5 -143.7005469 -0.146297E-06 0.174E-03 0.54 5.8 T 6 -143.7005470 -0.179064E-07 0.522E-04 0.54 19.4 T 7 -143.7005470 -0.112388E-08 0.446E-04 0.54 22.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6008957 Eh change -0.1850407E-04 Eh gradient norm : 0.0008154 Eh/α predicted -0.7964586E-05 ( -56.96%) displ. norm : 0.3200071 α lambda -0.2106071E-04 maximum displ.: 0.1758107 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -143.7005712 -0.143701E+03 0.424E-02 0.53 0.0 T 2 -143.7005679 0.325470E-05 0.401E-02 0.53 1.0 T 3 -143.7005717 -0.375692E-05 0.259E-02 0.53 1.0 T 4 -143.7005733 -0.163653E-05 0.791E-03 0.53 1.3 T 5 -143.7005738 -0.443362E-06 0.250E-03 0.53 4.0 T 6 -143.7005738 -0.457846E-07 0.725E-04 0.53 13.9 T 7 -143.7005738 -0.165210E-08 0.652E-04 0.53 15.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6009204 Eh change -0.2468623E-04 Eh gradient norm : 0.0009544 Eh/α predicted -0.1101473E-04 ( -55.38%) displ. norm : 0.3605472 α lambda -0.2207207E-04 maximum displ.: 0.2063235 α in ANC's #1, #2, #3, ... * RMSD in coord.: 0.4785989 α energy gain -0.4271460E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9388049484236130E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010041 0.010070 0.010210 0.010353 0.010457 0.010522 0.010567 0.010737 0.010746 0.010953 0.011249 Highest eigenvalues 2.155902 2.156489 2.157488 2.249225 2.250629 2.252246 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -143.7003683 -0.143700E+03 0.451E-02 0.53 0.0 T 2 -143.7003650 0.333921E-05 0.417E-02 0.53 1.0 T 3 -143.7003687 -0.374749E-05 0.278E-02 0.53 1.0 T 4 -143.7003707 -0.192109E-05 0.891E-03 0.53 1.1 T 5 -143.7003712 -0.575608E-06 0.268E-03 0.53 3.8 T 6 -143.7003713 -0.574163E-07 0.835E-04 0.53 12.1 T 7 -143.7003713 -0.337459E-08 0.704E-04 0.53 14.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6009476 Eh change -0.2718470E-04 Eh gradient norm : 0.0011136 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0375567 α lambda -0.1041479E-04 maximum displ.: 0.0169719 α in ANC's #17, #3, #1, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -143.7012314 -0.143701E+03 0.780E-03 0.53 0.0 T 2 -143.7012314 -0.429302E-07 0.516E-03 0.53 2.0 T 3 -143.7012313 0.133650E-06 0.676E-03 0.53 1.5 T 4 -143.7012315 -0.165737E-06 0.958E-04 0.53 10.5 T 5 -143.7012315 -0.206335E-07 0.340E-04 0.53 29.7 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.048 sec * total energy : -141.6009601 Eh change -0.1256667E-04 Eh gradient norm : 0.0004912 Eh/α predicted -0.5228310E-05 ( -58.40%) displ. norm : 0.1219174 α lambda -0.2233006E-04 maximum displ.: 0.0538975 α in ANC's #17, #3, #1, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -143.7019105 -0.143702E+03 0.218E-02 0.53 0.0 T 2 -143.7019106 -0.155111E-06 0.139E-02 0.53 1.0 T 3 -143.7019090 0.161324E-05 0.185E-02 0.53 1.0 T 4 -143.7019108 -0.180146E-05 0.298E-03 0.53 3.4 T 5 -143.7019110 -0.168155E-06 0.938E-04 0.53 10.8 T 6 -143.7019110 -0.159879E-07 0.369E-04 0.53 27.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -141.6009813 Eh change -0.2115546E-04 Eh gradient norm : 0.0011477 Eh/α predicted -0.1124236E-04 ( -46.86%) displ. norm : 0.0890694 α lambda -0.9483558E-05 maximum displ.: 0.0409162 α in ANC's #3, #1, #17, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -143.7014966 -0.143701E+03 0.131E-02 0.53 0.0 T 2 -143.7014966 -0.442601E-07 0.867E-03 0.53 1.2 T 3 -143.7014962 0.395753E-06 0.111E-02 0.53 1.0 T 4 -143.7014967 -0.473089E-06 0.183E-03 0.53 5.5 T 5 -143.7014968 -0.707975E-07 0.699E-04 0.53 14.4 T 6 -143.7014968 -0.789484E-08 0.267E-04 0.53 37.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.048 sec * total energy : -141.6009914 Eh change -0.1013306E-04 Eh gradient norm : 0.0008680 Eh/α predicted -0.4760540E-05 ( -53.02%) displ. norm : 0.1064786 α lambda -0.1027104E-04 maximum displ.: 0.0520443 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -143.7011305 -0.143701E+03 0.144E-02 0.53 0.0 T 2 -143.7011304 0.440587E-07 0.118E-02 0.53 1.0 T 3 -143.7011306 -0.161908E-06 0.994E-03 0.53 1.0 T 4 -143.7011307 -0.822560E-07 0.262E-03 0.53 3.9 T 5 -143.7011308 -0.156959E-06 0.942E-04 0.53 10.7 T 6 -143.7011308 -0.125989E-07 0.342E-04 0.53 29.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -141.6010037 Eh change -0.1228392E-04 Eh gradient norm : 0.0006093 Eh/α predicted -0.5168073E-05 ( -57.93%) displ. norm : 0.1683510 α lambda -0.1648025E-04 maximum displ.: 0.0851127 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -143.7006148 -0.143701E+03 0.230E-02 0.53 0.0 T 2 -143.7006140 0.762144E-06 0.239E-02 0.53 1.0 T 3 -143.7006153 -0.124379E-05 0.131E-02 0.53 1.0 T 4 -143.7006153 -0.443010E-07 0.422E-03 0.53 2.4 T 5 -143.7006156 -0.246527E-06 0.900E-04 0.53 11.2 T 6 -143.7006156 -0.878643E-08 0.453E-04 0.53 22.3 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.6010220 Eh change -0.1827129E-04 Eh gradient norm : 0.0009364 Eh/α predicted -0.8347579E-05 ( -54.31%) displ. norm : 0.2000682 α lambda -0.1784759E-04 maximum displ.: 0.1036948 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -143.7002229 -0.143700E+03 0.270E-02 0.53 0.0 T 2 -143.7002217 0.118197E-05 0.305E-02 0.53 1.0 T 3 -143.7002241 -0.236234E-05 0.139E-02 0.53 1.0 T 4 -143.7002240 0.115564E-06 0.571E-03 0.53 1.8 T 5 -143.7002244 -0.408192E-06 0.194E-03 0.53 5.2 T 6 -143.7002244 -0.318359E-07 0.529E-04 0.53 19.1 T 7 -143.7002244 0.244444E-08 0.397E-04 0.53 25.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6010410 Eh change -0.1897637E-04 Eh gradient norm : 0.0012755 Eh/α predicted -0.9087354E-05 ( -52.11%) displ. norm : 0.1806689 α lambda -0.1431527E-04 maximum displ.: 0.0973607 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -143.7006170 -0.143701E+03 0.229E-02 0.53 0.0 T 2 -143.7006159 0.109214E-05 0.275E-02 0.53 1.0 T 3 -143.7006177 -0.181789E-05 0.110E-02 0.53 1.0 T 4 -143.7006178 -0.488703E-07 0.357E-03 0.53 2.8 T 5 -143.7006179 -0.112405E-06 0.111E-03 0.53 9.1 T 6 -143.7006179 -0.118148E-07 0.336E-04 0.53 30.0 T 7 -143.7006179 -0.569685E-09 0.239E-04 0.53 42.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6010575 Eh change -0.1656742E-04 Eh gradient norm : 0.0009900 Eh/α predicted -0.7264518E-05 ( -56.15%) displ. norm : 0.1746878 α lambda -0.1480756E-04 maximum displ.: 0.0979277 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -143.7014260 -0.143701E+03 0.205E-02 0.53 0.0 T 2 -143.7014249 0.117515E-05 0.267E-02 0.53 1.0 T 3 -143.7014268 -0.192096E-05 0.905E-03 0.53 1.1 T 4 -143.7014268 -0.311925E-08 0.324E-03 0.53 3.1 T 5 -143.7014269 -0.954092E-07 0.111E-03 0.53 9.1 T 6 -143.7014269 -0.960446E-08 0.291E-04 0.53 34.8 T 7 -143.7014269 -0.183604E-10 0.212E-04 0.53 47.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6010753 Eh change -0.1782062E-04 Eh gradient norm : 0.0005877 Eh/α predicted -0.7505942E-05 ( -57.88%) displ. norm : 0.1921602 α lambda -0.1664317E-04 maximum displ.: 0.1118813 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -143.7018772 -0.143702E+03 0.208E-02 0.53 0.0 T 2 -143.7018760 0.120712E-05 0.265E-02 0.53 1.0 T 3 -143.7018780 -0.199712E-05 0.943E-03 0.53 1.1 T 4 -143.7018780 0.133199E-07 0.312E-03 0.53 3.2 T 5 -143.7018781 -0.125230E-06 0.136E-03 0.53 7.4 T 6 -143.7018782 -0.105743E-07 0.300E-04 0.53 33.7 T 7 -143.7018782 -0.218847E-10 0.240E-04 0.53 42.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6010961 Eh change -0.2079070E-04 Eh gradient norm : 0.0007626 Eh/α predicted -0.8461849E-05 ( -59.30%) displ. norm : 0.2182548 α lambda -0.1848873E-04 maximum displ.: 0.1304695 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -143.7019697 -0.143702E+03 0.233E-02 0.53 0.0 T 2 -143.7019683 0.141723E-05 0.280E-02 0.53 1.0 T 3 -143.7019705 -0.221761E-05 0.114E-02 0.53 1.0 T 4 -143.7019706 -0.556352E-07 0.375E-03 0.53 2.7 T 5 -143.7019707 -0.137080E-06 0.124E-03 0.53 8.2 T 6 -143.7019707 -0.110706E-07 0.320E-04 0.53 31.6 T 7 -143.7019707 0.307921E-09 0.317E-04 0.53 31.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6011196 Eh change -0.2350269E-04 Eh gradient norm : 0.0009589 Eh/α predicted -0.9440625E-05 ( -59.83%) displ. norm : 0.2403775 α lambda -0.2000408E-04 maximum displ.: 0.1471579 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -143.7017518 -0.143702E+03 0.256E-02 0.53 0.0 T 2 -143.7017500 0.177684E-05 0.306E-02 0.53 1.0 T 3 -143.7017527 -0.268746E-05 0.128E-02 0.53 1.0 T 4 -143.7017528 -0.108842E-06 0.455E-03 0.53 2.2 T 5 -143.7017529 -0.152443E-06 0.155E-03 0.53 6.5 T 6 -143.7017529 -0.178843E-07 0.416E-04 0.53 24.3 T 7 -143.7017529 -0.883546E-09 0.386E-04 0.53 26.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6011453 Eh change -0.2568895E-04 Eh gradient norm : 0.0008585 Eh/α predicted -0.1026355E-04 ( -60.05%) displ. norm : 0.2606875 α lambda -0.2159006E-04 maximum displ.: 0.1629319 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -143.7012993 -0.143701E+03 0.275E-02 0.53 0.0 T 2 -143.7012970 0.232054E-05 0.338E-02 0.53 1.0 T 3 -143.7013005 -0.345168E-05 0.135E-02 0.52 1.0 T 4 -143.7013006 -0.955690E-07 0.474E-03 0.53 2.1 T 5 -143.7013008 -0.186223E-06 0.160E-03 0.52 6.3 T 6 -143.7013008 -0.203705E-07 0.492E-04 0.52 20.5 T 7 -143.7013008 -0.182143E-08 0.375E-04 0.52 27.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6011732 Eh change -0.2791234E-04 Eh gradient norm : 0.0006768 Eh/α predicted -0.1112594E-04 ( -60.14%) displ. norm : 0.2871701 α lambda -0.2386724E-04 maximum displ.: 0.1826701 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -143.7007742 -0.143701E+03 0.309E-02 0.52 0.0 T 2 -143.7007711 0.313123E-05 0.390E-02 0.52 1.0 T 3 -143.7007758 -0.469002E-05 0.148E-02 0.52 1.0 T 4 -143.7007759 -0.781131E-07 0.559E-03 0.52 1.8 T 5 -143.7007761 -0.248741E-06 0.176E-03 0.52 5.7 T 6 -143.7007762 -0.245085E-07 0.605E-04 0.52 16.7 T 7 -143.7007762 -0.253786E-08 0.413E-04 0.52 24.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6012043 Eh change -0.3106775E-04 Eh gradient norm : 0.0008281 Eh/α predicted -0.1237278E-04 ( -60.17%) displ. norm : 0.3379778 α lambda -0.2883202E-04 maximum displ.: 0.2179244 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -143.7002086 -0.143700E+03 0.369E-02 0.52 0.0 T 2 -143.7002042 0.443000E-05 0.464E-02 0.52 1.0 T 3 -143.7002109 -0.673888E-05 0.177E-02 0.52 1.0 T 4 -143.7002110 -0.979247E-07 0.690E-03 0.52 1.5 T 5 -143.7002114 -0.396648E-06 0.205E-03 0.52 4.9 T 6 -143.7002115 -0.318548E-07 0.776E-04 0.52 13.0 T 7 -143.7002115 -0.476095E-08 0.514E-04 0.52 19.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6012425 Eh change -0.3820339E-04 Eh gradient norm : 0.0011545 Eh/α predicted -0.1514872E-04 ( -60.35%) displ. norm : 0.4498175 α lambda -0.3980125E-04 maximum displ.: 0.2929770 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -143.6994505 -0.143699E+03 0.497E-02 0.52 0.0 T 2 -143.6994432 0.739186E-05 0.597E-02 0.52 1.0 T 3 -143.6994543 -0.111263E-04 0.251E-02 0.52 1.0 T 4 -143.6994546 -0.366843E-06 0.949E-03 0.52 1.1 T 5 -143.6994554 -0.747026E-06 0.268E-03 0.52 3.8 T 6 -143.6994554 -0.520629E-07 0.108E-03 0.52 9.4 T 7 -143.6994555 -0.102688E-07 0.718E-04 0.52 14.1 T 8 -143.6994555 -0.511301E-08 0.277E-04 0.52 36.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.048 sec * total energy : -141.6012959 Eh change -0.5342288E-04 Eh gradient norm : 0.0015702 Eh/α predicted -0.2169234E-04 ( -59.40%) displ. norm : 0.6037403 α lambda -0.5560224E-04 maximum displ.: 0.3969320 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -143.6983333 -0.143698E+03 0.672E-02 0.52 0.0 T 2 -143.6983211 0.121543E-04 0.771E-02 0.52 1.0 T 3 -143.6983394 -0.182279E-04 0.357E-02 0.52 1.0 T 4 -143.6983405 -0.114800E-05 0.140E-02 0.52 1.0 T 5 -143.6983419 -0.139070E-05 0.375E-03 0.52 2.7 T 6 -143.6983420 -0.103610E-06 0.142E-03 0.52 7.1 T 7 -143.6983420 -0.198445E-07 0.104E-03 0.52 9.7 T 8 -143.6983420 -0.980620E-08 0.381E-04 0.52 26.5 T 9 -143.6983420 -0.101832E-08 0.208E-04 0.52 48.5 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.048 sec * total energy : -141.6013640 Eh change -0.6811758E-04 Eh gradient norm : 0.0020816 Eh/α predicted -0.3230855E-04 ( -52.57%) displ. norm : 0.3147173 α lambda -0.4702824E-04 maximum displ.: 0.2101180 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -143.6989073 -0.143699E+03 0.352E-02 0.52 0.0 T 2 -143.6989044 0.283899E-05 0.373E-02 0.51 1.0 T 3 -143.6989085 -0.409771E-05 0.201E-02 0.51 1.0 T 4 -143.6989090 -0.503867E-06 0.796E-03 0.52 1.3 T 5 -143.6989095 -0.449817E-06 0.186E-03 0.51 5.4 T 6 -143.6989095 -0.260948E-07 0.734E-04 0.51 13.8 T 7 -143.6989095 -0.624777E-08 0.577E-04 0.51 17.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6014064 Eh change -0.4232086E-04 Eh gradient norm : 0.0018278 Eh/α predicted -0.2584866E-04 ( -38.92%) displ. norm : 0.6738319 α lambda -0.7358944E-04 maximum displ.: 0.4519055 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -143.6995880 -0.143700E+03 0.751E-02 0.51 0.0 T 2 -143.6995767 0.112974E-04 0.750E-02 0.51 1.0 T 3 -143.6995919 -0.152247E-04 0.452E-02 0.51 1.0 T 4 -143.6995955 -0.355923E-05 0.178E-02 0.51 1.0 T 5 -143.6995975 -0.200204E-05 0.399E-03 0.51 2.5 T 6 -143.6995976 -0.127462E-06 0.136E-03 0.51 7.4 T 7 -143.6995976 -0.191617E-07 0.131E-03 0.51 7.7 T 8 -143.6995977 -0.218601E-07 0.437E-04 0.51 23.1 T 9 -143.6995977 -0.111652E-08 0.237E-04 0.51 42.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.048 sec * total energy : -141.6015041 Eh change -0.9771944E-04 Eh gradient norm : 0.0013696 Eh/α predicted -0.4422511E-04 ( -54.74%) displ. norm : 0.8890285 α lambda -0.9308246E-04 maximum displ.: 0.6016340 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -143.6978227 -0.143698E+03 0.977E-02 0.51 0.0 T 2 -143.6978051 0.176196E-04 0.960E-02 0.50 1.0 T 3 -143.6978287 -0.235925E-04 0.599E-02 0.50 1.0 T 4 -143.6978352 -0.653038E-05 0.244E-02 0.50 1.0 T 5 -143.6978386 -0.343761E-05 0.545E-03 0.50 1.9 T 6 -143.6978389 -0.248372E-06 0.155E-03 0.50 6.5 T 7 -143.6978389 -0.107380E-07 0.164E-03 0.50 6.2 T 8 -143.6978390 -0.488747E-07 0.638E-04 0.50 15.8 T 9 -143.6978390 -0.316504E-09 0.280E-04 0.50 36.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.048 sec * total energy : -141.6016137 Eh change -0.1096608E-03 Eh gradient norm : 0.0021832 Eh/α predicted -0.6289466E-04 ( -42.65%) displ. norm : 0.4121614 α lambda -0.7947471E-04 maximum displ.: 0.2857470 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -143.7002773 -0.143700E+03 0.466E-02 0.50 0.0 T 2 -143.7002732 0.408933E-05 0.458E-02 0.50 1.0 T 3 -143.7002789 -0.573344E-05 0.278E-02 0.50 1.0 T 4 -143.7002800 -0.110010E-05 0.133E-02 0.50 1.0 T 5 -143.7002810 -0.987943E-06 0.250E-03 0.50 4.0 T 6 -143.7002811 -0.745037E-07 0.683E-04 0.50 14.8 T 7 -143.7002811 0.435205E-08 0.684E-04 0.50 14.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6016805 Eh change -0.6674675E-04 Eh gradient norm : 0.0014529 Eh/α predicted -0.4649021E-04 ( -30.35%) displ. norm : 1.1300048 α lambda -0.1157820E-03 maximum displ.: 0.7893266 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -143.6980335 -0.143698E+03 0.125E-01 0.49 0.0 T 2 -143.6979983 0.351295E-04 0.130E-01 0.48 1.0 T 3 -143.6980475 -0.491828E-04 0.733E-02 0.49 1.0 T 4 -143.6980538 -0.630175E-05 0.379E-02 0.49 1.0 T 5 -143.6980606 -0.674446E-05 0.574E-03 0.49 1.8 T 6 -143.6980610 -0.401872E-06 0.179E-03 0.49 5.6 T 7 -143.6980610 -0.168118E-07 0.172E-03 0.49 5.9 T 8 -143.6980610 -0.600247E-07 0.933E-04 0.49 10.8 T 9 -143.6980610 -0.589694E-09 0.301E-04 0.49 33.5 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.048 sec * total energy : -141.6018274 Eh change -0.1469023E-03 Eh gradient norm : 0.0031268 Eh/α predicted -0.9074893E-04 ( -38.22%) displ. norm : 0.4240880 α lambda -0.8849553E-04 maximum displ.: 0.3064743 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -143.6995075 -0.143700E+03 0.497E-02 0.49 0.0 T 2 -143.6995012 0.630146E-05 0.542E-02 0.48 1.0 T 3 -143.6995101 -0.884036E-05 0.281E-02 0.49 1.0 T 4 -143.6995107 -0.596903E-06 0.149E-02 0.49 1.0 T 5 -143.6995117 -0.104612E-05 0.192E-03 0.49 5.3 T 6 -143.6995118 -0.598459E-07 0.704E-04 0.49 14.3 T 7 -143.6995118 -0.157891E-08 0.652E-04 0.49 15.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6019015 Eh change -0.7410602E-04 Eh gradient norm : 0.0024656 Eh/α predicted -0.5220801E-04 ( -29.55%) displ. norm : 0.4441935 α lambda -0.1071214E-03 maximum displ.: 0.3262149 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -143.7016852 -0.143702E+03 0.533E-02 0.49 0.0 T 2 -143.7016751 0.100767E-04 0.661E-02 0.48 1.0 T 3 -143.7016894 -0.143068E-04 0.273E-02 0.49 1.0 T 4 -143.7016893 0.133877E-06 0.155E-02 0.49 1.0 T 5 -143.7016906 -0.130003E-05 0.153E-03 0.49 6.6 T 6 -143.7016906 -0.574559E-07 0.819E-04 0.49 12.3 T 7 -143.7016906 -0.413661E-08 0.738E-04 0.49 13.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6019911 Eh change -0.8954908E-04 Eh gradient norm : 0.0015703 Eh/α predicted -0.6413311E-04 ( -28.38%) displ. norm : 0.8565599 α lambda -0.1151594E-03 maximum displ.: 0.6307565 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -143.6996940 -0.143700E+03 0.102E-01 0.49 0.0 T 2 -143.6996558 0.382312E-04 0.132E-01 0.48 1.0 T 3 -143.6997103 -0.544767E-04 0.512E-02 0.48 1.0 T 4 -143.6997090 0.129332E-05 0.265E-02 0.49 1.0 T 5 -143.6997139 -0.493002E-05 0.323E-03 0.49 3.1 T 6 -143.6997141 -0.248122E-06 0.181E-03 0.48 5.6 T 7 -143.6997142 -0.337012E-07 0.146E-03 0.49 6.9 T 8 -143.6997142 -0.136026E-07 0.606E-04 0.48 16.7 T 9 -143.6997142 -0.158946E-08 0.289E-04 0.48 34.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.048 sec * total energy : -141.6021292 Eh change -0.1381188E-03 Eh gradient norm : 0.0020162 Eh/α predicted -0.7635824E-04 ( -44.72%) displ. norm : 0.4170123 α lambda -0.8158562E-04 maximum displ.: 0.3122901 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -143.7001360 -0.143700E+03 0.494E-02 0.48 0.0 T 2 -143.7001262 0.983800E-05 0.663E-02 0.48 1.0 T 3 -143.7001400 -0.138093E-04 0.239E-02 0.48 1.0 T 4 -143.7001398 0.237122E-06 0.114E-02 0.49 1.0 T 5 -143.7001408 -0.998485E-06 0.156E-03 0.48 6.5 T 6 -143.7001408 -0.567536E-07 0.839E-04 0.48 12.0 T 7 -143.7001408 -0.809334E-08 0.748E-04 0.48 13.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6021990 Eh change -0.6978894E-04 Eh gradient norm : 0.0020573 Eh/α predicted -0.4788896E-04 ( -31.38%) displ. norm : 0.4893461 α lambda -0.9156654E-04 maximum displ.: 0.3689237 α in ANC's #1, #3, #6, ... * RMSD in coord.: 0.9179227 α energy gain -0.1278579E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9563283997431105E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010053 0.010097 0.010230 0.010336 0.010419 0.010467 0.010565 0.010745 0.010840 0.010867 0.011062 Highest eigenvalues 2.154493 2.155535 2.156445 2.247348 2.249116 2.249671 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -143.6991741 -0.143699E+03 0.571E-02 0.48 0.0 T 2 -143.6991626 0.115146E-04 0.765E-02 0.48 1.0 T 3 -143.6991791 -0.164853E-04 0.279E-02 0.48 1.0 T 4 -143.6991789 0.245435E-06 0.106E-02 0.49 1.0 T 5 -143.6991801 -0.126166E-05 0.258E-03 0.48 3.9 T 6 -143.6991802 -0.784181E-07 0.983E-04 0.48 10.3 T 7 -143.6991802 -0.111490E-07 0.894E-04 0.48 11.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6022778 Eh change -0.7885238E-04 Eh gradient norm : 0.0020712 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0423501 α lambda -0.4437475E-05 maximum displ.: 0.0195791 α in ANC's #1, #21, #17, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -143.7007181 -0.143701E+03 0.724E-03 0.49 0.0 T 2 -143.7007180 0.109833E-06 0.836E-03 0.49 1.2 T 3 -143.7007182 -0.279693E-06 0.403E-03 0.49 2.5 T 4 -143.7007182 0.277901E-07 0.245E-03 0.49 4.1 T 5 -143.7007183 -0.568041E-07 0.768E-04 0.49 13.1 T 6 -143.7007183 -0.589804E-08 0.186E-04 0.49 54.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.6023056 Eh change -0.2783031E-04 Eh gradient norm : 0.0009866 Eh/α predicted -0.1637555E-04 ( -41.16%) displ. norm : 0.2279151 α lambda -0.8052365E-04 maximum displ.: 0.1071089 α in ANC's #1, #21, #17, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -143.7043231 -0.143704E+03 0.337E-02 0.49 0.0 T 2 -143.7043214 0.171671E-05 0.359E-02 0.49 1.0 T 3 -143.7043263 -0.491403E-05 0.202E-02 0.49 1.0 T 4 -143.7043262 0.886994E-07 0.110E-02 0.49 1.0 T 5 -143.7043272 -0.950351E-06 0.434E-03 0.49 2.3 T 6 -143.7043273 -0.141151E-06 0.745E-04 0.49 13.6 T 7 -143.7043273 -0.933056E-09 0.728E-04 0.49 13.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6023644 Eh change -0.5877152E-04 Eh gradient norm : 0.0031063 Eh/α predicted -0.4119416E-04 ( -29.91%) displ. norm : 0.0589113 α lambda -0.2672759E-04 maximum displ.: 0.0345820 α in ANC's #1, #8, #9, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -143.7032526 -0.143703E+03 0.665E-03 0.49 0.0 T 2 -143.7032526 0.266169E-09 0.607E-03 0.49 1.7 T 3 -143.7032526 -0.792283E-07 0.434E-03 0.49 2.3 T 4 -143.7032527 -0.111022E-07 0.136E-03 0.49 7.4 T 5 -143.7032527 -0.455866E-07 0.429E-04 0.49 23.5 T 6 -143.7032527 -0.111933E-08 0.175E-04 0.49 57.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.6023860 Eh change -0.2162705E-04 Eh gradient norm : 0.0022584 Eh/α predicted -0.1341565E-04 ( -37.97%) displ. norm : 0.1361746 α lambda -0.5264215E-04 maximum displ.: 0.0803182 α in ANC's #1, #8, #9, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -143.7006428 -0.143701E+03 0.137E-02 0.48 0.0 T 2 -143.7006430 -0.200472E-06 0.103E-02 0.48 1.0 T 3 -143.7006430 -0.553837E-07 0.101E-02 0.48 1.0 T 4 -143.7006432 -0.170289E-06 0.399E-03 0.48 2.5 T 5 -143.7006435 -0.297832E-06 0.909E-04 0.48 11.1 T 6 -143.7006435 -0.338545E-07 0.321E-04 0.48 31.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.6024227 Eh change -0.3666398E-04 Eh gradient norm : 0.0009907 Eh/α predicted -0.2680941E-04 ( -26.88%) displ. norm : 0.1820811 α lambda -0.2639166E-04 maximum displ.: 0.1122138 α in ANC's #1, #8, #9, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -143.6993347 -0.143699E+03 0.155E-02 0.48 0.0 T 2 -143.6993349 -0.146947E-06 0.114E-02 0.48 1.0 T 3 -143.6993347 0.223615E-06 0.131E-02 0.48 1.0 T 4 -143.6993351 -0.394503E-06 0.261E-03 0.48 3.9 T 5 -143.6993353 -0.250595E-06 0.838E-04 0.48 12.1 T 6 -143.6993353 -0.351736E-07 0.353E-04 0.48 28.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -141.6024516 Eh change -0.2888796E-04 Eh gradient norm : 0.0021277 Eh/α predicted -0.1339132E-04 ( -53.64%) displ. norm : 0.1013296 α lambda -0.2629763E-04 maximum displ.: 0.0636063 α in ANC's #1, #8, #6, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -143.6998471 -0.143700E+03 0.803E-03 0.48 0.0 T 2 -143.6998472 -0.348336E-07 0.675E-03 0.48 1.5 T 3 -143.6998472 -0.308808E-07 0.601E-03 0.48 1.7 T 4 -143.6998473 -0.454260E-07 0.117E-03 0.48 8.7 T 5 -143.6998473 -0.301947E-07 0.741E-04 0.48 13.6 T 6 -143.6998473 -0.499810E-08 0.164E-04 0.48 61.7 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.6024761 Eh change -0.2447666E-04 Eh gradient norm : 0.0019490 Eh/α predicted -0.1328737E-04 ( -45.71%) displ. norm : 0.3222482 α lambda -0.5945766E-04 maximum displ.: 0.1979592 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -143.7017646 -0.143702E+03 0.276E-02 0.48 0.0 T 2 -143.7017650 -0.403826E-06 0.256E-02 0.49 1.0 T 3 -143.7017659 -0.972298E-06 0.183E-02 0.49 1.0 T 4 -143.7017662 -0.266181E-06 0.505E-03 0.49 2.0 T 5 -143.7017666 -0.354616E-06 0.305E-03 0.49 3.3 T 6 -143.7017666 -0.356250E-07 0.558E-04 0.49 18.1 T 7 -143.7017666 -0.184480E-08 0.340E-04 0.49 29.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6025458 Eh change -0.6974088E-04 Eh gradient norm : 0.0014951 Eh/α predicted -0.3110127E-04 ( -55.40%) displ. norm : 0.3728746 α lambda -0.4902415E-04 maximum displ.: 0.2331930 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -143.7019533 -0.143702E+03 0.299E-02 0.48 0.0 T 2 -143.7019538 -0.500420E-06 0.274E-02 0.49 1.0 T 3 -143.7019550 -0.121394E-05 0.198E-02 0.49 1.0 T 4 -143.7019554 -0.372706E-06 0.554E-03 0.49 1.8 T 5 -143.7019558 -0.436156E-06 0.363E-03 0.49 2.8 T 6 -143.7019559 -0.488055E-07 0.634E-04 0.49 15.9 T 7 -143.7019559 -0.183059E-08 0.401E-04 0.49 25.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6026071 Eh change -0.6124829E-04 Eh gradient norm : 0.0015392 Eh/α predicted -0.2602931E-04 ( -57.50%) displ. norm : 0.3273216 α lambda -0.4004403E-04 maximum displ.: 0.2097533 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -143.7019669 -0.143702E+03 0.266E-02 0.48 0.0 T 2 -143.7019672 -0.333600E-06 0.230E-02 0.49 1.0 T 3 -143.7019678 -0.560715E-06 0.190E-02 0.48 1.0 T 4 -143.7019683 -0.594174E-06 0.424E-03 0.48 2.4 T 5 -143.7019687 -0.307149E-06 0.289E-03 0.48 3.5 T 6 -143.7019687 -0.268795E-07 0.555E-04 0.48 18.2 T 7 -143.7019687 -0.100306E-08 0.362E-04 0.48 27.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6026555 Eh change -0.4848839E-04 Eh gradient norm : 0.0012180 Eh/α predicted -0.2097849E-04 ( -56.74%) displ. norm : 0.2287655 α lambda -0.2882642E-04 maximum displ.: 0.1533807 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -143.7018450 -0.143702E+03 0.182E-02 0.48 0.0 T 2 -143.7018453 -0.268061E-06 0.138E-02 0.48 1.0 T 3 -143.7018451 0.215970E-06 0.144E-02 0.48 1.0 T 4 -143.7018457 -0.638746E-06 0.294E-03 0.48 3.4 T 5 -143.7018458 -0.140597E-06 0.152E-03 0.48 6.6 T 6 -143.7018459 -0.127302E-07 0.344E-04 0.48 29.3 T 7 -143.7018459 0.394408E-09 0.259E-04 0.48 39.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6026920 Eh change -0.3648670E-04 Eh gradient norm : 0.0008397 Eh/α predicted -0.1474920E-04 ( -59.58%) displ. norm : 0.1793904 α lambda -0.2374277E-04 maximum displ.: 0.1259259 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -143.7016857 -0.143702E+03 0.159E-02 0.48 0.0 T 2 -143.7016857 -0.132978E-07 0.125E-02 0.48 1.0 T 3 -143.7016856 0.704927E-07 0.122E-02 0.48 1.0 T 4 -143.7016861 -0.443396E-06 0.278E-03 0.48 3.6 T 5 -143.7016862 -0.125249E-06 0.142E-03 0.48 7.1 T 6 -143.7016862 -0.183246E-07 0.301E-04 0.48 33.6 T 7 -143.7016862 -0.289759E-09 0.256E-04 0.48 39.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6027238 Eh change -0.3176479E-04 Eh gradient norm : 0.0007051 Eh/α predicted -0.1204310E-04 ( -62.09%) displ. norm : 0.1698336 α lambda -0.2368646E-04 maximum displ.: 0.1224882 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -143.7017067 -0.143702E+03 0.175E-02 0.48 0.0 T 2 -143.7017064 0.320473E-06 0.167E-02 0.48 1.0 T 3 -143.7017071 -0.690144E-06 0.107E-02 0.48 1.0 T 4 -143.7017072 -0.605432E-07 0.319E-03 0.48 3.2 T 5 -143.7017074 -0.185588E-06 0.149E-03 0.48 6.8 T 6 -143.7017074 -0.164999E-07 0.346E-04 0.48 29.2 T 7 -143.7017074 -0.164394E-08 0.248E-04 0.48 40.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6027559 Eh change -0.3214144E-04 Eh gradient norm : 0.0006990 Eh/α predicted -0.1199949E-04 ( -62.67%) displ. norm : 0.1827219 α lambda -0.2545159E-04 maximum displ.: 0.1324326 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -143.7016132 -0.143702E+03 0.209E-02 0.48 0.0 T 2 -143.7016124 0.756871E-06 0.222E-02 0.48 1.0 T 3 -143.7016138 -0.141804E-05 0.117E-02 0.48 1.0 T 4 -143.7016137 0.948790E-07 0.418E-03 0.48 2.4 T 5 -143.7016141 -0.321797E-06 0.162E-03 0.48 6.2 T 6 -143.7016141 -0.138403E-07 0.405E-04 0.48 24.9 T 7 -143.7016141 -0.223719E-08 0.290E-04 0.48 34.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6027903 Eh change -0.3435032E-04 Eh gradient norm : 0.0007738 Eh/α predicted -0.1291532E-04 ( -62.40%) displ. norm : 0.1921096 α lambda -0.2614402E-04 maximum displ.: 0.1395965 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -143.7016534 -0.143702E+03 0.230E-02 0.48 0.0 T 2 -143.7016523 0.104606E-05 0.250E-02 0.48 1.0 T 3 -143.7016542 -0.184479E-05 0.123E-02 0.48 1.0 T 4 -143.7016541 0.611862E-07 0.373E-03 0.48 2.7 T 5 -143.7016544 -0.314270E-06 0.130E-03 0.48 7.7 T 6 -143.7016544 -0.893192E-08 0.477E-04 0.48 21.2 T 7 -143.7016545 -0.309097E-08 0.279E-04 0.48 36.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6028258 Eh change -0.3547840E-04 Eh gradient norm : 0.0007511 Eh/α predicted -0.1329090E-04 ( -62.54%) displ. norm : 0.1931013 α lambda -0.2626488E-04 maximum displ.: 0.1407885 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -143.7016553 -0.143702E+03 0.236E-02 0.48 0.0 T 2 -143.7016543 0.954924E-06 0.246E-02 0.48 1.0 T 3 -143.7016560 -0.166799E-05 0.131E-02 0.48 1.0 T 4 -143.7016560 -0.109108E-07 0.423E-03 0.48 2.4 T 5 -143.7016563 -0.310733E-06 0.128E-03 0.48 7.9 T 6 -143.7016563 -0.104594E-07 0.490E-04 0.48 20.6 T 7 -143.7016563 -0.252450E-08 0.292E-04 0.48 34.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6028624 Eh change -0.3667671E-04 Eh gradient norm : 0.0006708 Eh/α predicted -0.1335191E-04 ( -63.60%) displ. norm : 0.2029647 α lambda -0.2856712E-04 maximum displ.: 0.1484547 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -143.7016044 -0.143702E+03 0.248E-02 0.48 0.0 T 2 -143.7016034 0.102664E-05 0.252E-02 0.48 1.0 T 3 -143.7016051 -0.168355E-05 0.145E-02 0.48 1.0 T 4 -143.7016052 -0.113768E-06 0.582E-03 0.48 1.7 T 5 -143.7016055 -0.349550E-06 0.113E-03 0.48 9.0 T 6 -143.7016055 -0.165709E-07 0.485E-04 0.48 20.8 T 7 -143.7016055 -0.190082E-08 0.330E-04 0.48 30.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6029037 Eh change -0.4124295E-04 Eh gradient norm : 0.0006289 Eh/α predicted -0.1454844E-04 ( -64.73%) displ. norm : 0.2457215 α lambda -0.3676161E-04 maximum displ.: 0.1793872 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -143.7015532 -0.143702E+03 0.309E-02 0.48 0.0 T 2 -143.7015514 0.185942E-05 0.320E-02 0.48 1.0 T 3 -143.7015541 -0.275452E-05 0.183E-02 0.48 1.0 T 4 -143.7015544 -0.255148E-06 0.868E-03 0.48 1.2 T 5 -143.7015549 -0.520426E-06 0.130E-03 0.48 7.8 T 6 -143.7015549 -0.277228E-07 0.541E-04 0.48 18.7 T 7 -143.7015549 -0.380879E-09 0.407E-04 0.48 24.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6029560 Eh change -0.5228330E-04 Eh gradient norm : 0.0005631 Eh/α predicted -0.1887775E-04 ( -63.89%) displ. norm : 0.2643052 α lambda -0.3992313E-04 maximum displ.: 0.1927899 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -143.7014618 -0.143701E+03 0.326E-02 0.48 0.0 T 2 -143.7014597 0.218751E-05 0.339E-02 0.48 1.0 T 3 -143.7014628 -0.310637E-05 0.199E-02 0.48 1.0 T 4 -143.7014632 -0.457194E-06 0.874E-03 0.48 1.2 T 5 -143.7014637 -0.521476E-06 0.155E-03 0.48 6.5 T 6 -143.7014638 -0.372581E-07 0.552E-04 0.48 18.3 T 7 -143.7014638 -0.136225E-09 0.471E-04 0.48 21.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6030124 Eh change -0.5640018E-04 Eh gradient norm : 0.0006388 Eh/α predicted -0.2058337E-04 ( -63.50%) displ. norm : 0.2964331 α lambda -0.4591738E-04 maximum displ.: 0.2143979 α in ANC's #1, #11, #2, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -143.7013703 -0.143701E+03 0.369E-02 0.48 0.0 T 2 -143.7013669 0.339429E-05 0.397E-02 0.48 1.0 T 3 -143.7013715 -0.460385E-05 0.224E-02 0.48 1.0 T 4 -143.7013720 -0.563964E-06 0.932E-03 0.48 1.1 T 5 -143.7013727 -0.622348E-06 0.178E-03 0.48 5.7 T 6 -143.7013727 -0.449986E-07 0.637E-04 0.48 15.9 T 7 -143.7013727 -0.222016E-08 0.601E-04 0.48 16.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6030788 Eh change -0.6643799E-04 Eh gradient norm : 0.0007377 Eh/α predicted -0.2385857E-04 ( -64.09%) displ. norm : 0.3881530 α lambda -0.6306059E-04 maximum displ.: 0.2771084 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -143.7010321 -0.143701E+03 0.486E-02 0.48 0.0 T 2 -143.7010260 0.611202E-05 0.532E-02 0.48 1.0 T 3 -143.7010344 -0.835672E-05 0.293E-02 0.48 1.0 T 4 -143.7010353 -0.950639E-06 0.115E-02 0.48 1.0 T 5 -143.7010363 -0.102862E-05 0.255E-03 0.48 4.0 T 6 -143.7010364 -0.843214E-07 0.872E-04 0.48 11.6 T 7 -143.7010364 -0.537446E-08 0.831E-04 0.48 12.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6031694 Eh change -0.9060746E-04 Eh gradient norm : 0.0009323 Eh/α predicted -0.3364253E-04 ( -62.87%) displ. norm : 0.5149954 α lambda -0.8485391E-04 maximum displ.: 0.3654175 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -143.7002859 -0.143700E+03 0.648E-02 0.49 0.0 T 2 -143.7002746 0.113059E-04 0.711E-02 0.49 1.0 T 3 -143.7002899 -0.152414E-04 0.391E-02 0.49 1.0 T 4 -143.7002914 -0.155937E-05 0.160E-02 0.49 1.0 T 5 -143.7002934 -0.196229E-05 0.317E-03 0.49 3.2 T 6 -143.7002936 -0.149039E-06 0.129E-03 0.49 7.8 T 7 -143.7002936 -0.118075E-07 0.110E-03 0.49 9.2 T 8 -143.7002936 -0.425305E-08 0.405E-04 0.49 25.0 T 9 -143.7002936 -0.160168E-08 0.199E-04 0.49 50.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.048 sec * total energy : -141.6032930 Eh change -0.1236098E-03 Eh gradient norm : 0.0012438 Eh/α predicted -0.4742927E-04 ( -61.63%) displ. norm : 0.6628388 α lambda -0.1110713E-03 maximum displ.: 0.4701136 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -143.6991142 -0.143699E+03 0.827E-02 0.49 0.0 T 2 -143.6990961 0.180320E-04 0.899E-02 0.49 1.0 T 3 -143.6991204 -0.242446E-04 0.503E-02 0.49 1.0 T 4 -143.6991228 -0.245379E-05 0.221E-02 0.49 1.0 T 5 -143.6991263 -0.344285E-05 0.379E-03 0.49 2.7 T 6 -143.6991265 -0.240281E-06 0.182E-03 0.49 5.6 T 7 -143.6991265 -0.180686E-07 0.138E-03 0.49 7.3 T 8 -143.6991266 -0.728232E-08 0.498E-04 0.49 20.3 T 9 -143.6991266 -0.235892E-08 0.263E-04 0.49 38.5 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.048 sec * total energy : -141.6034319 Eh change -0.1388630E-03 Eh gradient norm : 0.0017258 Eh/α predicted -0.6638120E-04 ( -52.20%) displ. norm : 0.4461426 α lambda -0.6236667E-04 maximum displ.: 0.3253781 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -143.7002372 -0.143700E+03 0.542E-02 0.49 0.0 T 2 -143.7002281 0.910036E-05 0.618E-02 0.49 1.0 T 3 -143.7002403 -0.122033E-04 0.314E-02 0.49 1.0 T 4 -143.7002407 -0.417423E-06 0.166E-02 0.49 1.0 T 5 -143.7002423 -0.164460E-05 0.214E-03 0.49 4.7 T 6 -143.7002424 -0.890431E-07 0.128E-03 0.49 7.9 T 7 -143.7002424 -0.580448E-08 0.845E-04 0.49 12.0 T 8 -143.7002424 -0.370125E-08 0.293E-04 0.49 34.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.048 sec * total energy : -141.6035039 Eh change -0.7200081E-04 Eh gradient norm : 0.0012904 Eh/α predicted -0.3394325E-04 ( -52.86%) displ. norm : 0.3051591 α lambda -0.4204432E-04 maximum displ.: 0.2290521 α in ANC's #1, #11, #7, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -143.7011632 -0.143701E+03 0.367E-02 0.49 0.0 T 2 -143.7011582 0.497883E-05 0.445E-02 0.48 1.0 T 3 -143.7011651 -0.695472E-05 0.199E-02 0.49 1.0 T 4 -143.7011649 0.225221E-06 0.135E-02 0.49 1.0 T 5 -143.7011658 -0.935132E-06 0.189E-03 0.49 5.3 T 6 -143.7011659 -0.493863E-07 0.897E-04 0.49 11.3 T 7 -143.7011659 -0.122819E-08 0.646E-04 0.49 15.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -141.6035577 Eh change -0.5384260E-04 Eh gradient norm : 0.0010009 Eh/α predicted -0.2189471E-04 ( -59.34%) displ. norm : 0.2711802 α lambda -0.4601181E-04 maximum displ.: 0.2034194 α in ANC's #1, #11, #3, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -143.7022988 -0.143702E+03 0.327E-02 0.48 0.0 T 2 -143.7022951 0.372777E-05 0.417E-02 0.48 1.0 T 3 -143.7023006 -0.549240E-05 0.168E-02 0.48 1.0 T 4 -143.7023003 0.272216E-06 0.124E-02 0.48 1.0 T 5 -143.7023010 -0.701795E-06 0.185E-03 0.48 5.5 T 6 -143.7023011 -0.580687E-07 0.705E-04 0.48 14.3 T 7 -143.7023011 -0.108210E-08 0.572E-04 0.48 17.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6036182 Eh change -0.6042631E-04 Eh gradient norm : 0.0011017 Eh/α predicted -0.2376030E-04 ( -60.68%) displ. norm : 0.3629227 α lambda -0.6377421E-04 maximum displ.: 0.2636491 α in ANC's #1, #11, #3, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -143.7025882 -0.143703E+03 0.433E-02 0.48 0.0 T 2 -143.7025823 0.589613E-05 0.541E-02 0.48 1.0 T 3 -143.7025914 -0.905993E-05 0.226E-02 0.48 1.0 T 4 -143.7025910 0.432631E-06 0.168E-02 0.48 1.0 T 5 -143.7025922 -0.123661E-05 0.258E-03 0.48 3.9 T 6 -143.7025923 -0.103501E-06 0.970E-04 0.48 10.4 T 7 -143.7025923 -0.240624E-08 0.816E-04 0.48 12.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6036998 Eh change -0.8168555E-04 Eh gradient norm : 0.0013972 Eh/α predicted -0.3375531E-04 ( -58.68%) displ. norm : 0.4211727 α lambda -0.6699000E-04 maximum displ.: 0.3006122 α in ANC's #1, #15, #3, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -143.7016364 -0.143702E+03 0.488E-02 0.47 0.0 T 2 -143.7016306 0.573876E-05 0.576E-02 0.47 1.0 T 3 -143.7016401 -0.943573E-05 0.271E-02 0.47 1.0 T 4 -143.7016398 0.313064E-06 0.183E-02 0.47 1.0 T 5 -143.7016413 -0.156924E-05 0.328E-03 0.47 3.1 T 6 -143.7016415 -0.156641E-06 0.102E-03 0.47 9.9 T 7 -143.7016415 -0.171522E-08 0.982E-04 0.47 10.3 T 8 -143.7016415 -0.500748E-08 0.210E-04 0.47 48.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.048 sec * total energy : -141.6037800 Eh change -0.8012130E-04 Eh gradient norm : 0.0015943 Eh/α predicted -0.3613836E-04 ( -54.90%) displ. norm : 0.3545259 α lambda -0.5040402E-04 maximum displ.: 0.2517040 α in ANC's #1, #12, #15, ... * RMSD in coord.: 0.6618976 α energy gain -0.1581007E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9623511717077916E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010061 0.010108 0.010234 0.010292 0.010329 0.010386 0.010489 0.010673 0.010743 0.010801 0.010987 Highest eigenvalues 2.155203 2.155622 2.156858 2.247880 2.248499 2.249631 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -143.7018973 -0.143702E+03 0.385E-02 0.46 0.0 T 2 -143.7018946 0.268441E-05 0.421E-02 0.46 1.0 T 3 -143.7018993 -0.467731E-05 0.228E-02 0.46 1.0 T 4 -143.7018993 -0.274468E-09 0.129E-02 0.46 1.0 T 5 -143.7019003 -0.980868E-06 0.249E-03 0.46 4.1 T 6 -143.7019004 -0.935928E-07 0.916E-04 0.46 11.0 T 7 -143.7019004 -0.363684E-08 0.736E-04 0.46 13.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6038394 Eh change -0.5946843E-04 Eh gradient norm : 0.0015150 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0573169 α lambda -0.2307467E-04 maximum displ.: 0.0280791 α in ANC's #1, #16, #8, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -143.7020194 -0.143702E+03 0.111E-02 0.46 0.0 T 2 -143.7020193 0.155931E-06 0.115E-02 0.46 1.0 T 3 -143.7020195 -0.289061E-06 0.677E-03 0.46 1.5 T 4 -143.7020195 0.231884E-07 0.340E-03 0.46 3.0 T 5 -143.7020196 -0.974326E-07 0.566E-04 0.46 17.9 T 6 -143.7020196 -0.487810E-08 0.256E-04 0.46 39.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.6038674 Eh change -0.2798481E-04 Eh gradient norm : 0.0007274 Eh/α predicted -0.1155866E-04 ( -58.70%) displ. norm : 0.1918570 α lambda -0.5394170E-04 maximum displ.: 0.0934615 α in ANC's #1, #16, #8, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -143.7018254 -0.143702E+03 0.326E-02 0.47 0.0 T 2 -143.7018237 0.166304E-05 0.363E-02 0.46 1.0 T 3 -143.7018266 -0.282138E-05 0.186E-02 0.46 1.0 T 4 -143.7018264 0.191394E-06 0.125E-02 0.47 1.0 T 5 -143.7018271 -0.723934E-06 0.207E-03 0.46 4.9 T 6 -143.7018271 -0.575017E-07 0.573E-04 0.46 17.6 T 7 -143.7018272 -0.163374E-08 0.576E-04 0.46 17.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6039197 Eh change -0.5226795E-04 Eh gradient norm : 0.0019951 Eh/α predicted -0.2741864E-04 ( -47.54%) displ. norm : 0.1651116 α lambda -0.3025883E-04 maximum displ.: 0.0892530 α in ANC's #1, #8, #16, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -143.7015224 -0.143702E+03 0.224E-02 0.46 0.0 T 2 -143.7015221 0.340495E-06 0.202E-02 0.46 1.0 T 3 -143.7015226 -0.566677E-06 0.157E-02 0.46 1.0 T 4 -143.7015228 -0.181612E-06 0.672E-03 0.46 1.5 T 5 -143.7015232 -0.338397E-06 0.147E-03 0.46 6.9 T 6 -143.7015232 -0.225450E-07 0.406E-04 0.46 24.9 T 7 -143.7015232 -0.943572E-09 0.448E-04 0.46 22.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6039468 Eh change -0.2708739E-04 Eh gradient norm : 0.0016508 Eh/α predicted -0.1531307E-04 ( -43.47%) displ. norm : 0.1576352 α lambda -0.2833493E-04 maximum displ.: 0.0895617 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -143.7015476 -0.143702E+03 0.191E-02 0.46 0.0 T 2 -143.7015477 -0.487044E-07 0.156E-02 0.46 1.0 T 3 -143.7015478 -0.146623E-06 0.140E-02 0.46 1.0 T 4 -143.7015481 -0.248069E-06 0.480E-03 0.46 2.1 T 5 -143.7015484 -0.299808E-06 0.189E-03 0.46 5.3 T 6 -143.7015484 -0.225173E-07 0.351E-04 0.46 28.8 T 7 -143.7015484 -0.405009E-10 0.246E-04 0.46 41.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6039779 Eh change -0.3113742E-04 Eh gradient norm : 0.0011076 Eh/α predicted -0.1432636E-04 ( -53.99%) displ. norm : 0.1987938 α lambda -0.3533960E-04 maximum displ.: 0.1154382 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -143.7019159 -0.143702E+03 0.228E-02 0.46 0.0 T 2 -143.7019160 -0.158041E-06 0.150E-02 0.46 1.0 T 3 -143.7019145 0.153528E-05 0.212E-02 0.46 1.0 T 4 -143.7019163 -0.179261E-05 0.201E-03 0.46 5.0 T 5 -143.7019165 -0.172751E-06 0.110E-03 0.46 9.2 T 6 -143.7019165 -0.121773E-08 0.455E-04 0.46 22.2 T 7 -143.7019165 -0.388988E-08 0.319E-04 0.46 31.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6040207 Eh change -0.4282325E-04 Eh gradient norm : 0.0011967 Eh/α predicted -0.1798621E-04 ( -58.00%) displ. norm : 0.2694227 α lambda -0.4130280E-04 maximum displ.: 0.1603100 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -143.7020355 -0.143702E+03 0.305E-02 0.46 0.0 T 2 -143.7020358 -0.301634E-06 0.215E-02 0.46 1.0 T 3 -143.7020350 0.716868E-06 0.246E-02 0.46 1.0 T 4 -143.7020363 -0.120979E-05 0.417E-03 0.46 2.4 T 5 -143.7020365 -0.272362E-06 0.152E-03 0.46 6.6 T 6 -143.7020365 -0.131266E-07 0.562E-04 0.46 18.0 T 7 -143.7020365 -0.527274E-08 0.440E-04 0.46 23.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6040665 Eh change -0.4572387E-04 Eh gradient norm : 0.0014073 Eh/α predicted -0.2131885E-04 ( -53.37%) displ. norm : 0.2106627 α lambda -0.2594754E-04 maximum displ.: 0.1334011 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -143.7023442 -0.143702E+03 0.239E-02 0.46 0.0 T 2 -143.7023442 -0.259227E-07 0.180E-02 0.46 1.0 T 3 -143.7023441 0.118414E-06 0.176E-02 0.46 1.0 T 4 -143.7023446 -0.559336E-06 0.241E-03 0.46 4.2 T 5 -143.7023448 -0.158914E-06 0.131E-03 0.46 7.7 T 6 -143.7023448 -0.731103E-08 0.406E-04 0.46 24.9 T 7 -143.7023448 0.237264E-09 0.387E-04 0.46 26.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6040959 Eh change -0.2940661E-04 Eh gradient norm : 0.0010774 Eh/α predicted -0.1323254E-04 ( -55.00%) displ. norm : 0.1603066 α lambda -0.2177282E-04 maximum displ.: 0.1066990 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -143.7028386 -0.143703E+03 0.177E-02 0.45 0.0 T 2 -143.7028387 -0.409936E-07 0.127E-02 0.45 1.0 T 3 -143.7028385 0.151236E-06 0.133E-02 0.45 1.0 T 4 -143.7028388 -0.319737E-06 0.276E-03 0.45 3.7 T 5 -143.7028389 -0.100217E-06 0.887E-04 0.45 11.4 T 6 -143.7028389 -0.751197E-08 0.264E-04 0.45 38.3 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.6041240 Eh change -0.2816065E-04 Eh gradient norm : 0.0007176 Eh/α predicted -0.1101270E-04 ( -60.89%) displ. norm : 0.1953180 α lambda -0.2974831E-04 maximum displ.: 0.1292774 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -143.7029688 -0.143703E+03 0.224E-02 0.45 0.0 T 2 -143.7029687 0.819153E-07 0.160E-02 0.45 1.0 T 3 -143.7029682 0.586560E-06 0.175E-02 0.45 1.0 T 4 -143.7029691 -0.986087E-06 0.446E-03 0.45 2.3 T 5 -143.7029693 -0.122059E-06 0.725E-04 0.45 13.9 T 6 -143.7029693 -0.914395E-08 0.367E-04 0.45 27.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.6041636 Eh change -0.3961376E-04 Eh gradient norm : 0.0009430 Eh/α predicted -0.1512771E-04 ( -61.81%) displ. norm : 0.2870022 α lambda -0.4053765E-04 maximum displ.: 0.1874302 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -143.7025753 -0.143703E+03 0.337E-02 0.45 0.0 T 2 -143.7025749 0.318274E-06 0.244E-02 0.45 1.0 T 3 -143.7025735 0.148652E-05 0.264E-02 0.45 1.0 T 4 -143.7025761 -0.265782E-05 0.522E-03 0.45 1.9 T 5 -143.7025764 -0.277357E-06 0.108E-03 0.45 9.4 T 6 -143.7025764 -0.193740E-07 0.519E-04 0.45 19.5 T 7 -143.7025764 -0.150294E-09 0.476E-04 0.45 21.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6042155 Eh change -0.5185596E-04 Eh gradient norm : 0.0011374 Eh/α predicted -0.2101382E-04 ( -59.48%) displ. norm : 0.3414997 α lambda -0.3996058E-04 maximum displ.: 0.2237159 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -143.7022626 -0.143702E+03 0.403E-02 0.45 0.0 T 2 -143.7022613 0.125351E-05 0.312E-02 0.44 1.0 T 3 -143.7022604 0.906961E-06 0.310E-02 0.45 1.0 T 4 -143.7022638 -0.344804E-05 0.689E-03 0.45 1.5 T 5 -143.7022644 -0.604283E-06 0.109E-03 0.44 9.2 T 6 -143.7022645 -0.193720E-07 0.859E-04 0.44 11.8 T 7 -143.7022645 -0.850972E-08 0.563E-04 0.44 17.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6042655 Eh change -0.5002178E-04 Eh gradient norm : 0.0010885 Eh/α predicted -0.2102024E-04 ( -57.98%) displ. norm : 0.3271160 α lambda -0.3311675E-04 maximum displ.: 0.2160351 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -143.7020938 -0.143702E+03 0.382E-02 0.44 0.0 T 2 -143.7020931 0.715050E-06 0.281E-02 0.44 1.0 T 3 -143.7020911 0.199744E-05 0.305E-02 0.44 1.0 T 4 -143.7020949 -0.381361E-05 0.545E-03 0.44 1.9 T 5 -143.7020955 -0.630069E-06 0.118E-03 0.44 8.6 T 6 -143.7020956 -0.221379E-07 0.704E-04 0.44 14.3 T 7 -143.7020956 -0.253564E-08 0.596E-04 0.44 17.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6043088 Eh change -0.4330281E-04 Eh gradient norm : 0.0008356 Eh/α predicted -0.1734649E-04 ( -59.94%) displ. norm : 0.3160154 α lambda -0.3223162E-04 maximum displ.: 0.2100023 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -143.7022545 -0.143702E+03 0.373E-02 0.44 0.0 T 2 -143.7022540 0.512143E-06 0.265E-02 0.44 1.0 T 3 -143.7022511 0.287529E-05 0.311E-02 0.44 1.0 T 4 -143.7022554 -0.431300E-05 0.510E-03 0.44 2.0 T 5 -143.7022561 -0.627643E-06 0.109E-03 0.44 9.3 T 6 -143.7022561 -0.983420E-08 0.779E-04 0.44 13.0 T 7 -143.7022561 -0.963718E-08 0.537E-04 0.44 18.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6043523 Eh change -0.4345350E-04 Eh gradient norm : 0.0006974 Eh/α predicted -0.1683200E-04 ( -61.26%) displ. norm : 0.3503663 α lambda -0.3682553E-04 maximum displ.: 0.2335350 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -143.7024580 -0.143702E+03 0.407E-02 0.44 0.0 T 2 -143.7024581 -0.598350E-07 0.266E-02 0.44 1.0 T 3 -143.7024522 0.585411E-05 0.353E-02 0.44 1.0 T 4 -143.7024591 -0.689887E-05 0.470E-03 0.44 2.1 T 5 -143.7024597 -0.558225E-06 0.130E-03 0.44 7.8 T 6 -143.7024597 -0.987797E-08 0.740E-04 0.44 13.6 T 7 -143.7024597 -0.569463E-08 0.590E-04 0.44 17.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6044016 Eh change -0.4931072E-04 Eh gradient norm : 0.0007871 Eh/α predicted -0.1942130E-04 ( -60.61%) displ. norm : 0.4144797 α lambda -0.4109408E-04 maximum displ.: 0.2771235 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -143.7024045 -0.143702E+03 0.492E-02 0.44 0.0 T 2 -143.7024049 -0.387119E-06 0.312E-02 0.44 1.0 T 3 -143.7023959 0.895062E-05 0.432E-02 0.44 1.0 T 4 -143.7024060 -0.100400E-04 0.521E-03 0.44 1.9 T 5 -143.7024065 -0.533130E-06 0.159E-03 0.44 6.3 T 6 -143.7024065 -0.761727E-08 0.902E-04 0.44 11.2 T 7 -143.7024065 -0.988021E-08 0.758E-04 0.44 13.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6044524 Eh change -0.5083231E-04 Eh gradient norm : 0.0009603 Eh/α predicted -0.2211620E-04 ( -56.49%) displ. norm : 0.3754090 α lambda -0.3162627E-04 maximum displ.: 0.2536949 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -143.7027420 -0.143703E+03 0.429E-02 0.44 0.0 T 2 -143.7027424 -0.338550E-06 0.277E-02 0.44 1.0 T 3 -143.7027365 0.588216E-05 0.384E-02 0.44 1.0 T 4 -143.7027433 -0.681153E-05 0.494E-03 0.44 2.0 T 5 -143.7027436 -0.275662E-06 0.149E-03 0.44 6.8 T 6 -143.7027436 -0.782055E-08 0.748E-04 0.44 13.5 T 7 -143.7027436 -0.722304E-08 0.735E-04 0.44 13.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6044894 Eh change -0.3696810E-04 Eh gradient norm : 0.0009473 Eh/α predicted -0.1680803E-04 ( -54.53%) displ. norm : 0.2818459 α lambda -0.2041741E-04 maximum displ.: 0.1933567 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -143.7033288 -0.143703E+03 0.323E-02 0.44 0.0 T 2 -143.7033289 -0.111135E-06 0.214E-02 0.44 1.0 T 3 -143.7033264 0.244019E-05 0.285E-02 0.44 1.0 T 4 -143.7033294 -0.296150E-05 0.460E-03 0.44 2.2 T 5 -143.7033295 -0.134099E-06 0.998E-04 0.44 10.1 T 6 -143.7033295 -0.767244E-08 0.505E-04 0.44 20.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.6045149 Eh change -0.2551754E-04 Eh gradient norm : 0.0006167 Eh/α predicted -0.1057127E-04 ( -58.57%) displ. norm : 0.2251155 α lambda -0.1622986E-04 maximum displ.: 0.1555331 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -143.7035817 -0.143704E+03 0.252E-02 0.44 0.0 T 2 -143.7035816 0.139478E-06 0.187E-02 0.44 1.0 T 3 -143.7035807 0.831212E-06 0.215E-02 0.44 1.0 T 4 -143.7035821 -0.138646E-05 0.520E-03 0.44 1.9 T 5 -143.7035822 -0.137307E-06 0.795E-04 0.44 12.7 T 6 -143.7035822 -0.580542E-08 0.409E-04 0.44 24.7 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.6045370 Eh change -0.2214509E-04 Eh gradient norm : 0.0005198 Eh/α predicted -0.8301661E-05 ( -62.51%) displ. norm : 0.2298992 α lambda -0.1846835E-04 maximum displ.: 0.1587151 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -143.7037512 -0.143704E+03 0.249E-02 0.43 0.0 T 2 -143.7037509 0.227291E-06 0.195E-02 0.44 1.0 T 3 -143.7037506 0.360672E-06 0.205E-02 0.43 1.0 T 4 -143.7037516 -0.995384E-06 0.560E-03 0.43 1.8 T 5 -143.7037519 -0.288418E-06 0.108E-03 0.44 9.3 T 6 -143.7037519 -0.100527E-07 0.422E-04 0.44 24.0 T 7 -143.7037519 0.209468E-09 0.421E-04 0.44 24.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6045628 Eh change -0.2571674E-04 Eh gradient norm : 0.0005110 Eh/α predicted -0.9452028E-05 ( -63.25%) displ. norm : 0.2961120 α lambda -0.2461780E-04 maximum displ.: 0.2030029 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -143.7037497 -0.143704E+03 0.313E-02 0.43 0.0 T 2 -143.7037493 0.433650E-06 0.258E-02 0.43 1.0 T 3 -143.7037492 0.104703E-06 0.251E-02 0.43 1.0 T 4 -143.7037505 -0.136787E-05 0.681E-03 0.43 1.5 T 5 -143.7037510 -0.431678E-06 0.174E-03 0.43 5.8 T 6 -143.7037510 -0.255348E-07 0.536E-04 0.43 18.9 T 7 -143.7037510 0.182172E-08 0.569E-04 0.43 17.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6045966 Eh change -0.3388541E-04 Eh gradient norm : 0.0006949 Eh/α predicted -0.1279362E-04 ( -62.24%) displ. norm : 0.3864203 α lambda -0.3094888E-04 maximum displ.: 0.2636130 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -143.7035565 -0.143704E+03 0.399E-02 0.43 0.0 T 2 -143.7035560 0.448544E-06 0.328E-02 0.43 1.0 T 3 -143.7035558 0.279936E-06 0.327E-02 0.43 1.0 T 4 -143.7035581 -0.232858E-05 0.755E-03 0.43 1.3 T 5 -143.7035588 -0.697746E-06 0.269E-03 0.43 3.8 T 6 -143.7035588 -0.506995E-07 0.685E-04 0.43 14.7 T 7 -143.7035588 0.343900E-08 0.700E-04 0.43 14.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6046383 Eh change -0.4170099E-04 Eh gradient norm : 0.0008084 Eh/α predicted -0.1650240E-04 ( -60.43%) displ. norm : 0.4687510 α lambda -0.3472460E-04 maximum displ.: 0.3197030 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -143.7033766 -0.143703E+03 0.472E-02 0.43 0.0 T 2 -143.7033760 0.606698E-06 0.401E-02 0.43 1.0 T 3 -143.7033762 -0.239170E-06 0.381E-02 0.43 1.0 T 4 -143.7033792 -0.299909E-05 0.741E-03 0.43 1.4 T 5 -143.7033801 -0.851554E-06 0.334E-03 0.43 3.0 T 6 -143.7033801 -0.534787E-07 0.828E-04 0.43 12.2 T 7 -143.7033801 0.350667E-09 0.802E-04 0.43 12.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6046851 Eh change -0.4671396E-04 Eh gradient norm : 0.0009872 Eh/α predicted -0.1905971E-04 ( -59.20%) displ. norm : 0.5497907 α lambda -0.3791408E-04 maximum displ.: 0.3754558 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -143.7029769 -0.143703E+03 0.546E-02 0.42 0.0 T 2 -143.7029763 0.568748E-06 0.464E-02 0.43 1.0 T 3 -143.7029767 -0.381512E-06 0.443E-02 0.43 1.0 T 4 -143.7029806 -0.396334E-05 0.848E-03 0.43 1.2 T 5 -143.7029819 -0.126568E-05 0.400E-03 0.43 2.5 T 6 -143.7029820 -0.625918E-07 0.996E-04 0.43 10.1 T 7 -143.7029820 -0.634174E-09 0.938E-04 0.43 10.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6047329 Eh change -0.4781645E-04 Eh gradient norm : 0.0010041 Eh/α predicted -0.2150540E-04 ( -55.03%) displ. norm : 0.5217084 α lambda -0.3095823E-04 maximum displ.: 0.3573799 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -143.7032245 -0.143703E+03 0.509E-02 0.42 0.0 T 2 -143.7032237 0.808846E-06 0.452E-02 0.42 1.0 T 3 -143.7032253 -0.161317E-05 0.396E-02 0.42 1.0 T 4 -143.7032280 -0.269194E-05 0.781E-03 0.42 1.3 T 5 -143.7032293 -0.124419E-05 0.372E-03 0.42 2.7 T 6 -143.7032294 -0.701655E-07 0.997E-04 0.42 10.1 T 7 -143.7032293 0.374885E-08 0.831E-04 0.42 12.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6047703 Eh change -0.3746777E-04 Eh gradient norm : 0.0010160 Eh/α predicted -0.1735414E-04 ( -53.68%) displ. norm : 0.5050476 α lambda -0.2593684E-04 maximum displ.: 0.3469964 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -143.7030838 -0.143703E+03 0.498E-02 0.42 0.0 T 2 -143.7030823 0.152038E-05 0.463E-02 0.42 1.0 T 3 -143.7030850 -0.276238E-05 0.370E-02 0.42 1.0 T 4 -143.7030870 -0.196889E-05 0.867E-03 0.42 1.2 T 5 -143.7030883 -0.131222E-05 0.391E-03 0.42 2.6 T 6 -143.7030884 -0.110281E-06 0.102E-03 0.42 9.9 T 7 -143.7030884 0.146991E-07 0.893E-04 0.42 11.3 T 8 -143.7030884 -0.213398E-07 0.242E-04 0.42 41.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.048 sec * total energy : -141.6048005 Eh change -0.3018502E-04 Eh gradient norm : 0.0009880 Eh/α predicted -0.1443968E-04 ( -52.16%) displ. norm : 0.4756992 α lambda -0.2114623E-04 maximum displ.: 0.3284831 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -143.7030891 -0.143703E+03 0.472E-02 0.42 0.0 T 2 -143.7030868 0.228827E-05 0.477E-02 0.42 1.0 T 3 -143.7030912 -0.436775E-05 0.320E-02 0.42 1.0 T 4 -143.7030923 -0.113048E-05 0.107E-02 0.42 1.0 T 5 -143.7030934 -0.109228E-05 0.419E-03 0.42 2.4 T 6 -143.7030935 -0.117015E-06 0.935E-04 0.42 10.8 T 7 -143.7030935 0.777331E-08 0.815E-04 0.42 12.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6048229 Eh change -0.2238243E-04 Eh gradient norm : 0.0009724 Eh/α predicted -0.1164051E-04 ( -47.99%) displ. norm : 0.3216742 α lambda -0.1245160E-04 maximum displ.: 0.2230102 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -143.7039298 -0.143704E+03 0.328E-02 0.42 0.0 T 2 -143.7039280 0.178417E-05 0.360E-02 0.42 1.0 T 3 -143.7039309 -0.289316E-05 0.207E-02 0.42 1.0 T 4 -143.7039313 -0.347251E-06 0.729E-03 0.42 1.4 T 5 -143.7039318 -0.489239E-06 0.243E-03 0.42 4.2 T 6 -143.7039318 -0.445652E-07 0.673E-04 0.42 15.0 T 7 -143.7039318 0.572109E-08 0.572E-04 0.42 17.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -141.6048357 Eh change -0.1276153E-04 Eh gradient norm : 0.0007020 Eh/α predicted -0.6515107E-05 ( -48.95%) displ. norm : 0.2270699 α lambda -0.9096631E-05 maximum displ.: 0.1554115 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -143.7037359 -0.143704E+03 0.264E-02 0.42 0.0 T 2 -143.7037333 0.263207E-05 0.359E-02 0.42 1.0 T 3 -143.7037370 -0.374642E-05 0.133E-02 0.42 1.0 T 4 -143.7037370 0.280588E-08 0.833E-03 0.42 1.2 T 5 -143.7037373 -0.264861E-06 0.150E-03 0.42 6.7 T 6 -143.7037373 -0.263744E-07 0.488E-04 0.42 20.7 T 7 -143.7037373 -0.634742E-09 0.461E-04 0.42 21.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -141.6048454 Eh change -0.9751211E-05 Eh gradient norm : 0.0007615 Eh/α predicted -0.4654784E-05 ( -52.26%) displ. norm : 0.1587577 α lambda -0.1005666E-04 maximum displ.: 0.0964082 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -143.7041684 -0.143704E+03 0.214E-02 0.42 0.0 T 2 -143.7041658 0.259410E-05 0.338E-02 0.42 1.0 T 3 -143.7041693 -0.352101E-05 0.904E-03 0.42 1.1 T 4 -143.7041691 0.150394E-06 0.802E-03 0.42 1.3 T 5 -143.7041694 -0.246565E-06 0.868E-04 0.42 11.6 T 6 -143.7041694 -0.742421E-08 0.468E-04 0.42 21.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.6048563 Eh change -0.1085050E-04 Eh gradient norm : 0.0007543 Eh/α predicted -0.5088751E-05 ( -53.10%) displ. norm : 0.1421710 α lambda -0.9254173E-05 maximum displ.: 0.0699932 α in ANC's #1, #6, #9, ... * RMSD in coord.: 0.8119512 α energy gain -0.1076314E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9755730177823101E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010056 0.010131 0.010232 0.010279 0.010316 0.010378 0.010471 0.010608 0.010721 0.010761 0.010876 Highest eigenvalues 2.155742 2.156365 2.157744 2.246431 2.249096 2.250565 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ 1 -143.7037320 -0.143704E+03 0.229E-02 0.42 0.0 T 2 -143.7037280 0.398854E-05 0.403E-02 0.42 1.0 T 3 -143.7037334 -0.534304E-05 0.822E-03 0.42 1.2 T 4 -143.7037330 0.336248E-06 0.838E-03 0.42 1.2 T 5 -143.7037334 -0.403235E-06 0.862E-04 0.42 11.7 T 6 -143.7037335 -0.108099E-07 0.466E-04 0.42 21.7 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.6048650 Eh change -0.8726840E-05 Eh gradient norm : 0.0008480 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0216478 α lambda -0.7190485E-06 maximum displ.: 0.0124935 α in ANC's #8, #22, #16, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ 1 -143.7040338 -0.143704E+03 0.575E-03 0.42 0.0 T 2 -143.7040337 0.847812E-07 0.707E-03 0.42 1.4 T 3 -143.7040338 -0.131977E-06 0.324E-03 0.42 3.1 T 4 -143.7040338 0.189630E-07 0.153E-03 0.42 6.6 T 5 -143.7040339 -0.341476E-07 0.297E-04 0.42 34.0 T 6 -143.7040339 -0.717677E-09 0.141E-04 0.42 71.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.048 sec * total energy : -141.6048688 Eh change -0.3825551E-05 Eh gradient norm : 0.0003982 Eh/α predicted -0.2100704E-05 ( -45.09%) displ. norm : 0.0396371 α lambda -0.4243575E-05 maximum displ.: 0.0234740 α in ANC's #8, #16, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 152 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0231034 Eh -14.4976 kcal/mol total RMSD : 2.9233338 a0 1.5470 Å total power (kW/mol): -0.3990656 (step) -2.5146 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 24.122 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 1.116 sec ( 4.627%) ANC generation ... 0 min, 0.066 sec ( 0.275%) coordinate transformation ... 0 min, 0.011 sec ( 0.045%) single point calculation ... 0 min, 22.535 sec ( 93.421%) optimization log ... 0 min, 0.078 sec ( 0.324%) hessian update ... 0 min, 0.014 sec ( 0.058%) rational function ... 0 min, 0.056 sec ( 0.230%) ================ final structure: ================ 98 xtb: 6.5.1 (b24c23e) N -2.82431376819865 2.81815507678963 4.05054472777234 Mo -4.05440752714548 3.63947816049040 5.29353317962682 N -4.63680207681976 2.41609989170177 6.65895245038728 C -3.72501750515247 1.74553768485209 7.56733367192239 C -2.29709370618917 1.97573985942890 7.07391300880098 N -2.22460352610769 3.32743622712989 6.49915816687854 C -1.07346712971707 3.45972985473365 5.59820472586772 C -1.39437202844849 2.73792264564799 4.28892925230965 C -2.15709645799915 4.33542168128499 7.56790902411979 C -2.68135589817176 5.65403860987132 7.00799025361555 N -3.81120473766772 5.33578333890107 6.15453105537769 H -0.83354320475783 3.20117392925287 3.46318750018526 H -1.07328835343719 1.68624339533657 4.33623025017469 H -0.92276344159741 4.52391701978940 5.39566737659444 H -0.16093472908435 3.05777151911041 6.05613945134369 H -2.99178979216611 6.31021070030349 7.83255110179141 H -1.89490404139778 6.18451206632528 6.45017973744010 H -2.81078892749172 4.01931058665974 8.38483217511329 H -1.13513391747758 4.43683887566580 7.95260199963823 H -3.93187342324764 0.66660643144298 7.59997127087209 H -3.85778209701988 2.13219183064333 8.59013810878657 H -2.07208546271302 1.25267644955798 6.28573360496249 H -1.56961643601408 1.85096587970438 7.88510685066975 C -3.19505574872937 2.10147346062214 2.84476166764370 C -3.44451635584894 0.59997939861992 3.07921922980509 C -4.86361333333463 0.34334048022041 3.61009464679539 C -5.86752095338634 0.50316624152435 2.50780105590912 N -6.48605769793341 1.66378357415190 2.43668482263470 C -7.33468969015830 1.86511260797831 1.41991022827265 N -7.62899862343229 1.03103767630118 0.47055204695259 C -7.03200800297214 -0.18236045931429 0.51210961593415 C -7.32836767119703 -1.12656782327673 -0.49063365706583 C -6.73044517282690 -2.35643121470377 -0.46551238161237 C -5.82057381822622 -2.68894851094599 0.55215184594672 C -5.51242442638184 -1.79240389856749 1.53829165698077 C -6.10847600169395 -0.51377291209234 1.54516099466197 C -4.57418518218149 6.51167141667333 5.79016060649810 C -3.88716838005391 7.33927149283226 4.68577257447770 C -3.69779354658171 6.52989886676132 3.40431455698882 C -4.93582726525830 6.44721752059895 2.55686543985633 N -6.00896170728212 7.08949138831658 2.96587375431532 C -7.12268170195669 6.99326307164980 2.23027941745086 N -7.28337725374812 6.30326706136197 1.14096423348299 C -6.20267195396691 5.63755993163371 0.66887251450471 C -6.32157992297087 4.88574863755650 -0.51638705982369 C -5.23593536132369 4.21332585855532 -1.00792819003010 C -4.00117056543654 4.26494606212914 -0.34192343671312 C -3.85686926712396 4.98396468397892 0.81442124777954 C -4.95415496405681 5.68642135770742 1.35096022810324 C -6.02632542068881 2.24377964269544 7.03247344180260 C -6.59043686978763 3.53317068123150 7.64608589531036 C -8.07493612149180 3.42496911378178 7.98976765571594 C -8.98919559284249 3.41223866514532 6.79918520416587 N -8.45514201533150 3.48246833109883 5.59830940929420 C -9.28013015084408 3.48510388062201 4.54190684350878 N -10.57551270537347 3.42298785198343 4.55563618846891 C -11.17172526568972 3.35036570961045 5.76937058666559 C -12.57680612080989 3.28578363183534 5.84138098905593 C -13.19291844789123 3.21706516227484 7.06066849204647 C -12.43695747703530 3.20729563361385 8.24447427338380 C -11.07055647273569 3.26725574787396 8.20454894377779 C -10.40109344393947 3.34094592079600 6.96578761078746 H -2.39777707527301 2.21448247331890 2.09665368420612 H -4.11088488540800 2.54459108267868 2.43299715204243 H -2.72073634388629 0.21690553394767 3.80044373803544 H -3.30250222541864 0.06529216507482 2.13909938875773 H -4.93082140182807 -0.65947506750953 4.03097412022648 H -5.07778899169592 1.08175639506527 4.39328305814756 H -7.81397555457549 2.83709953282910 1.38720075161083 H -8.03300888036560 -0.84587967529498 -1.25724068961704 H -6.95724417679592 -3.08388096793807 -1.23008447429382 H -5.36436225620961 -3.66720446262928 0.55076606490281 H -4.81467783016161 -2.06258306759373 2.31465383032255 H -5.56142118568029 6.20676566213146 5.42492463646301 H -4.72038849568099 7.15636358427470 6.66821273570335 H -2.91728653350220 7.68830986145593 5.04133241407726 H -4.51018993454237 8.20742901656173 4.47385670357511 H -2.89875375534802 6.96380538467275 2.79835720525834 H -3.39319608338148 5.49348829124397 3.67250826416616 H -7.98089639938978 7.54067609445023 2.60096641883928 H -7.27936254845621 4.86660091113040 -1.01163058215456 H -5.32441256267790 3.63882369318535 -1.91733191881764 H -3.15885374866345 3.73259240037223 -0.75656195935704 H -2.90166344195791 5.02447272709385 1.31403095925120 H -6.13288583888539 1.42268196014154 7.75113648109625 H -6.61914395290013 1.99578893406489 6.14415541484061 H -6.03647735654364 3.76354241201703 8.55886236560655 H -6.44159559351054 4.34527816069905 6.92561976506937 H -8.25413642017612 2.51723288418382 8.57232002545093 H -8.36065919891929 4.27482543392275 8.61513688966309 H -8.80270311512594 3.53851218308666 3.57036752071690 H -13.13203565154460 3.29535062935417 4.91680762730734 H -14.26975751396165 3.17024888891468 7.12001607867933 H -12.94712509390095 3.15290292931953 9.19418592155374 H -10.50130805101370 3.25909176170737 9.12028148002109 N -5.60256737816503 3.84367511750069 4.22960016014622 H -5.78152679558235 4.50889996523808 3.48035967153099 H -6.46024286832859 3.29665451383149 4.28943195890490 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9320 N1-C8=1.4519 N1-C24=1.4509 Mo2-N1=1.9320 Mo2-N3=1.9236 Mo2-N6=2.2134 Mo2-N11=1.9178 Mo2-N96=1.8896 N3-Mo2=1.9236 N3-C4=1.4513 N3-C50=1.4491 C4-N3=1.4513 C4-C5=1.5282 C4-H20=1.0991 C4-H21=1.1015 C5-C4=1.5282 C5-N6=1.4706 C5-H22=1.0930 C5-H23=1.0967 N6-Mo2=2.2134 N6-C5=1.4706 N6-C7=1.4678 N6-C9=1.4707 C7-N6=1.4678 C7-C8=1.5291 C7-H14=1.0937 C7-H15=1.0973 C8-N1=1.4519 C8-C7=1.5291 C8-H12=1.1004 C8-H13=1.1006 C9-N6=1.4707 C9-C10=1.5255 C9-H18=1.0930 C9-H19=1.0967 C10-C9=1.5255 C10-N11=1.4513 C10-H16=1.0986 C10-H17=1.1005 N11-Mo2=1.9178 N11-C10=1.4513 N11-C37=1.4483 H12-C8=1.1004 H13-C8=1.1006 H14-C7=1.0937 H15-C7=1.0973 H16-C10=1.0986 H17-C10=1.1005 H18-C9=1.0930 H19-C9=1.0967 H20-C4=1.0991 H21-C4=1.1015 H22-C5=1.0930 H23-C5=1.0967 C24-N1=1.4509 C24-C25=1.5400 C24-H63=1.0991 C24-H64=1.0976 C25-C24=1.5400 C25-C26=1.5367 C25-H65=1.0912 C25-H66=1.0908 C26-C25=1.5367 C26-C27=1.4995 C26-H67=1.0896 C26-H68=1.0975 C27-C26=1.4995 C27-N28=1.3171 C27-C36=1.4209 N28-C27=1.3171 N28-C29=1.3396 C29-N28=1.3396 C29-N30=1.2975 C29-H69=1.0842 N30-C29=1.2975 N30-C31=1.3529 C31-N30=1.3529 C31-C32=1.4088 C31-C36=1.4248 C32-C31=1.4088 C32-C33=1.3677 C32-H70=1.0784 C33-C32=1.3677 C33-C34=1.4050 C33-H71=1.0794 C34-C33=1.4050 C34-C35=1.3679 C34-H72=1.0794 C35-C34=1.3679 C35-C36=1.4108 C35-H73=1.0782 C36-C27=1.4209 C36-C31=1.4248 C36-C35=1.4108 C37-N11=1.4483 C37-C38=1.5416 C37-H74=1.0959 C37-H75=1.0991 C38-C37=1.5416 C38-C39=1.5274 C38-H76=1.0904 C38-H77=1.0894 C39-C38=1.5274 C39-C40=1.5026 C39-H78=1.0927 C39-H79=1.1130 C40-C39=1.5026 C40-N41=1.3158 C40-C49=1.4260 N41-C40=1.3158 N41-C42=1.3382 C42-N41=1.3382 C42-N43=1.2994 C42-H80=1.0833 N43-C42=1.2994 N43-C44=1.3542 C44-N43=1.3542 C44-C45=1.4086 C44-C49=1.4235 C45-C44=1.4086 C45-C46=1.3684 C45-H81=1.0784 C46-C45=1.3684 C46-C47=1.4039 C46-H82=1.0793 C47-C46=1.4039 C47-C48=1.3693 C47-H83=1.0793 C48-C47=1.3693 C48-C49=1.4090 C48-H84=1.0787 C49-C40=1.4260 C49-C44=1.4235 C49-C48=1.4090 C50-N3=1.4491 C50-C51=1.5353 C50-H85=1.0964 C50-H86=1.0964 C51-C50=1.5353 C51-C52=1.5276 C51-H87=1.0923 C51-H88=1.0958 C52-C51=1.5276 C52-C53=1.5012 C52-H89=1.0934 C52-H90=1.0932 C53-C52=1.5012 C53-N54=1.3161 C53-C62=1.4235 N54-C53=1.3161 N54-C55=1.3404 C55-N54=1.3404 C55-N56=1.2969 C55-H91=1.0838 N56-C55=1.2969 N56-C57=1.3542 C57-N56=1.3542 C57-C58=1.4084 C57-C62=1.4232 C58-C57=1.4084 C58-C59=1.3678 C58-H92=1.0785 C59-C58=1.3678 C59-C60=1.4046 C59-H93=1.0795 C60-C59=1.4046 C60-C61=1.3683 C60-H94=1.0794 C61-C60=1.3683 C61-C62=1.4100 C61-H95=1.0783 C62-C53=1.4235 C62-C57=1.4232 C62-C61=1.4100 H63-C24=1.0991 H64-C24=1.0976 H65-C25=1.0912 H66-C25=1.0908 H67-C26=1.0896 H68-C26=1.0975 H69-C29=1.0842 H70-C32=1.0784 H71-C33=1.0794 H72-C34=1.0794 H73-C35=1.0782 H74-C37=1.0959 H75-C37=1.0991 H76-C38=1.0904 H77-C38=1.0894 H78-C39=1.0927 H79-C39=1.1130 H80-C42=1.0833 H81-C45=1.0784 H82-C46=1.0793 H83-C47=1.0793 H84-C48=1.0787 H85-C50=1.0964 H86-C50=1.0964 H87-C51=1.0923 H88-C51=1.0958 H89-C52=1.0934 H90-C52=1.0932 H91-C55=1.0838 H92-C58=1.0785 H93-C59=1.0795 H94-C60=1.0794 H95-C61=1.0783 N96-Mo2=1.8896 N96-H97=1.0178 N96-H98=1.0190 H97-N96=1.0178 H98-N96=1.0190 C H Rav=1.0907 sigma=0.0086 Rmin=1.0782 Rmax=1.1130 45 C C Rav=1.4459 sigma=0.0626 Rmin=1.3677 Rmax=1.5416 33 N H Rav=1.0184 sigma=0.0006 Rmin=1.0178 Rmax=1.0190 2 N C Rav=1.3826 sigma=0.0666 Rmin=1.2969 Rmax=1.4707 21 Mo N Rav=1.9753 sigma=0.1199 Rmin=1.8896 Rmax=2.2134 5 selected bond angles (degree) -------------------- C8-N1-Mo2=123.02 C24-N1-Mo2=125.59 C24-N1-C8=111.15 N3-Mo2-N1=112.28 N6-Mo2-N1= 76.36 N6-Mo2-N3= 76.94 N11-Mo2-N1=125.74 N11-Mo2-N3=106.39 N11-Mo2-N6= 77.02 N96-Mo2-N1=101.85 N96-Mo2-N3=102.73 N96-Mo2-N6=177.80 N96-Mo2-N11=105.14 C4-N3-Mo2=123.23 C50-N3-Mo2=123.29 C50-N3-C4=112.71 C5-C4-N3=108.38 H20-C4-N3=110.73 H20-C4-C5=109.47 H21-C4-N3=110.08 H21-C4-C5=111.07 H21-C4-H20=107.12 N6-C5-C4=108.10 H22-C5-C4=109.00 H22-C5-N6=108.43 H23-C5-C4=111.34 H23-C5-N6=111.16 H23-C5-H22=108.76 C5-N6-Mo2=107.56 C7-N6-Mo2=107.54 C7-N6-C5=111.19 C9-N6-Mo2=109.70 C9-N6-C5=110.38 C9-N6-C7=110.38 C8-C7-N6=108.57 H14-C7-N6=108.03 H14-C7-C8=109.25 H15-C7-N6=111.29 H15-C7-C8=111.04 H15-C7-H14=108.61 C7-C8-N1=108.73 H12-C8-N1=110.82 H12-C8-C7=109.68 H13-C8-N1=110.31 H13-C8-C7=110.67 H13-C8-H12=106.61 C10-C9-N6=108.06 H18-C9-N6=108.51 H18-C9-C10=108.59 H19-C9-N6=111.17 H19-C9-C10=111.66 H19-C9-H18=108.78 N11-C10-C9=107.09 H16-C10-C9=109.75 H16-C10-N11=110.63 H17-C10-C9=110.92 H17-C10-N11=111.35 H17-C10-H16=107.13 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=274.44 N3-Mo2-N1-C24= 88.31 N6-Mo2-N1-C8=343.91 N6-Mo2-N1-C24=157.78 N11-Mo2-N1-C8= 46.55 N11-Mo2-N1-C24=220.42 N96-Mo2-N1-C8=165.22 N96-Mo2-N1-C24=339.09 C4-N3-Mo2-N1= 58.76 C4-N3-Mo2-N6=349.66 C4-N3-Mo2-N11=277.64 C4-N3-Mo2-N96=167.43 C50-N3-Mo2-N1=227.99 C50-N3-Mo2-N6=158.88 C50-N3-Mo2-N11= 86.86 C50-N3-Mo2-N96=336.65 C5-C4-N3-Mo2=349.55 C5-C4-N3-C50=179.30 H20-C4-N3-Mo2=229.47 H20-C4-N3-C50= 59.22 H21-C4-N3-Mo2=111.21 H21-C4-N3-C50=300.96 N6-C5-C4-N3= 35.28 N6-C5-C4-H20=156.15 N6-C5-C4-H21=274.24 H22-C5-C4-N3=277.62 H22-C5-C4-H20= 38.49 H22-C5-C4-H21=156.58 H23-C5-C4-N3=157.65 H23-C5-C4-H20=278.52 H23-C5-C4-H21= 36.60 C5-N6-Mo2-N1=272.27 C5-N6-Mo2-N3= 29.45 C5-N6-Mo2-N11=139.99 C5-N6-Mo2-N96=307.91 C7-N6-Mo2-N1= 32.11 C7-N6-Mo2-N3=149.29 C7-N6-Mo2-N11=259.83 C7-N6-Mo2-N96= 67.74 C9-N6-Mo2-N1=152.19 C9-N6-Mo2-N3=269.37 C9-N6-Mo2-N11= 19.90 C9-N6-Mo2-N96=187.82 Mo2-N6-C5-C4=317.59 Mo2-N6-C5-H22= 75.62 Mo2-N6-C5-H23=195.11 C7-N6-C5-C4=200.10 C7-N6-C5-H22=318.13 C7-N6-C5-H23= 77.62 C9-N6-C5-C4= 77.25 C9-N6-C5-H22=195.27 C9-N6-C5-H23=314.77 C8-C7-N6-Mo2=317.77 C8-C7-N6-C5= 75.27 C8-C7-N6-C9=198.12 H14-C7-N6-Mo2= 76.13 H14-C7-N6-C5=193.64 H14-C7-N6-C9=316.48 H15-C7-N6-Mo2=195.27 H15-C7-N6-C5=312.78 H15-C7-N6-C9= 75.63 C7-C8-N1-Mo2=356.95 C7-C8-N1-C24=182.30 H12-C8-N1-Mo2=236.32 H12-C8-N1-C24= 61.67 H13-C8-N1-Mo2=118.49 H13-C8-N1-C24=303.84 N1-C8-C7-N6= 31.07 N1-C8-C7-H14=273.48 N1-C8-C7-H15=153.72 H12-C8-C7-N6=152.40 H12-C8-C7-H14= 34.82 H12-C8-C7-H15=275.05 H13-C8-C7-N6=269.75 H13-C8-C7-H14=152.17 H13-C8-C7-H15= 32.40 C10-C9-N6-Mo2=322.53 C10-C9-N6-C5=204.18 C10-C9-N6-C7= 80.86 H18-C9-N6-Mo2= 80.09 H18-C9-N6-C5=321.74 H18-C9-N6-C7=198.42 H19-C9-N6-Mo2=199.68 H19-C9-N6-C5= 81.32 H19-C9-N6-C7=318.00 N11-C10-C9-N6= 39.18 N11-C10-C9-H18=281.66 N11-C10-C9-H19=161.73 H16-C10-C9-N6=159.32 H16-C10-C9-H18= 41.80 H16-C10-C9-H19=281.87 H17-C10-C9-N6=277.50 H17-C10-C9-H18=159.98 H17-C10-C9-H19= 40.05 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 257 : : # atomic orbitals 256 : : # shells 150 : : # electrons 263 : : 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 -143.7040339 -0.143704E+03 0.912E-05 0.42 0.0 T 2 -143.7040339 0.242153E-09 0.137E-04 0.42 73.9 T 3 -143.7040339 -0.479162E-09 0.273E-05 0.42 370.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7252923 -19.7362 ... ... ... ... 126 2.0000 -0.4123017 -11.2193 127 2.0000 -0.4050667 -11.0224 128 2.0000 -0.3956954 -10.7674 129 2.0000 -0.3937314 -10.7140 130 2.0000 -0.3920199 -10.6674 131 2.0000 -0.3809953 -10.3674 132 0.9997 -0.3334161 -9.0727 (HOMO) 133 0.0003 -0.3180833 -8.6555 (LUMO) 134 0.0000 -0.3148991 -8.5688 135 0.0000 -0.3109586 -8.4616 136 -0.2968702 -8.0782 137 -0.2822518 -7.6805 ... ... ... 256 1.9807020 53.8976 ------------------------------------------------------------- HL-Gap 0.0153328 Eh 0.4172 eV Fermi-level -0.3414860 Eh -9.2923 eV SCC (total) 0 d, 0 h, 0 min, 0.104 sec SCC setup ... 0 min, 0.002 sec ( 2.262%) Dispersion ... 0 min, 0.003 sec ( 2.558%) classical contributions ... 0 min, 0.000 sec ( 0.202%) integral evaluation ... 0 min, 0.012 sec ( 11.343%) iterations ... 0 min, 0.037 sec ( 35.939%) molecular gradient ... 0 min, 0.048 sec ( 46.416%) printout ... 0 min, 0.001 sec ( 1.232%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.604868831852 Eh :: :: total w/o Gsasa/hb -141.560574938754 Eh :: :: gradient norm 0.000398301139 Eh/a0 :: :: HOMO-LUMO gap 0.417226240758 eV :: ::.................................................:: :: SCC energy -143.704033854202 Eh :: :: -> isotropic ES 0.182101588551 Eh :: :: -> anisotropic ES 0.000520562450 Eh :: :: -> anisotropic XC 0.106196137191 Eh :: :: -> dispersion -0.141434631164 Eh :: :: -> Gsolv -0.098932684319 Eh :: :: -> Gelec -0.054638791221 Eh :: :: -> Gsasa -0.048817772969 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.091704381115 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00040 estimated CPU time 57.28 min estimated wall time 4.78 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -19.15 9.74 12.80 17.05 21.97 25.90 eigval : 31.01 32.81 37.86 43.02 43.43 51.78 eigval : 59.29 65.75 71.64 84.41 89.61 99.86 eigval : 102.61 104.05 124.68 145.30 157.46 161.04 eigval : 161.80 164.03 169.76 180.89 183.06 192.31 eigval : 200.86 206.07 220.03 224.44 228.70 235.33 eigval : 241.64 246.82 258.86 260.60 278.66 287.46 eigval : 299.55 303.97 312.11 333.60 356.58 365.70 eigval : 373.40 374.58 376.71 387.63 404.28 408.54 eigval : 421.60 423.08 423.73 430.26 434.60 444.03 eigval : 457.58 465.76 468.80 483.54 491.73 494.47 eigval : 499.00 504.16 511.85 514.46 521.75 523.74 eigval : 531.71 543.47 544.50 573.34 577.25 582.99 eigval : 598.43 608.38 613.74 614.16 615.24 640.70 eigval : 647.23 657.95 714.81 721.91 725.37 730.48 eigval : 743.79 746.95 763.20 764.16 767.32 770.55 eigval : 799.75 801.03 804.52 805.30 806.90 831.19 eigval : 853.59 862.74 867.42 870.39 871.33 877.89 eigval : 878.61 879.50 879.99 885.32 893.82 897.94 eigval : 901.29 905.74 906.89 913.77 919.26 919.66 eigval : 932.32 934.41 934.61 936.27 947.85 964.75 eigval : 976.78 981.58 996.75 1011.01 1020.75 1024.69 eigval : 1027.43 1036.83 1043.34 1053.57 1060.43 1062.07 eigval : 1067.72 1068.45 1069.49 1076.16 1080.77 1083.00 eigval : 1089.33 1097.57 1103.48 1108.10 1109.83 1117.77 eigval : 1124.74 1133.27 1136.53 1140.65 1141.90 1142.45 eigval : 1148.66 1157.16 1173.81 1175.76 1177.67 1179.49 eigval : 1180.63 1185.27 1189.13 1190.13 1193.31 1195.44 eigval : 1200.11 1208.54 1213.31 1228.23 1229.57 1231.75 eigval : 1232.72 1235.69 1236.70 1239.02 1241.09 1245.28 eigval : 1249.11 1264.52 1268.90 1275.60 1280.10 1292.18 eigval : 1298.52 1308.26 1310.53 1316.93 1318.70 1319.73 eigval : 1321.25 1327.53 1328.55 1332.21 1335.12 1338.28 eigval : 1341.24 1341.93 1343.20 1345.60 1347.32 1347.82 eigval : 1354.49 1358.05 1360.80 1383.42 1389.12 1390.74 eigval : 1402.54 1422.96 1433.35 1436.72 1444.09 1445.60 eigval : 1446.22 1449.91 1453.17 1455.92 1459.11 1459.67 eigval : 1461.61 1462.63 1464.04 1479.44 1484.81 1486.36 eigval : 1486.53 1487.96 1493.12 1532.05 1537.98 1538.74 eigval : 1551.27 1563.36 1565.04 1568.47 1598.28 1600.80 eigval : 1601.84 2700.14 2840.95 2846.21 2850.51 2880.75 eigval : 2883.27 2884.90 2888.07 2898.47 2907.00 2908.96 eigval : 2916.02 2920.66 2921.19 2922.18 2924.20 2926.71 eigval : 2937.70 2953.90 2962.38 2964.00 2966.06 2971.60 eigval : 2972.32 2974.76 2981.40 2993.30 2999.68 3000.62 eigval : 3018.22 3030.66 3035.43 3045.33 3087.04 3088.31 eigval : 3088.65 3094.18 3094.83 3095.96 3102.31 3105.94 eigval : 3106.82 3109.81 3111.39 3112.34 3334.34 3338.48 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7252922 -19.7362 ... ... ... ... 120 2.0000 -0.4325765 -11.7710 121 2.0000 -0.4288043 -11.6684 122 2.0000 -0.4285472 -11.6614 123 2.0000 -0.4279115 -11.6441 124 2.0000 -0.4258209 -11.5872 125 2.0000 -0.4254920 -11.5782 126 2.0000 -0.4123017 -11.2193 127 2.0000 -0.4050667 -11.0224 128 2.0000 -0.3956954 -10.7674 129 2.0000 -0.3937313 -10.7140 130 2.0000 -0.3920200 -10.6674 131 2.0000 -0.3809953 -10.3674 132 0.9997 -0.3334160 -9.0727 (HOMO) 133 0.0003 -0.3180833 -8.6555 (LUMO) 134 0.0000 -0.3148991 -8.5688 135 0.0000 -0.3109586 -8.4616 136 -0.2968701 -8.0782 137 -0.2822518 -7.6805 138 -0.2791283 -7.5955 139 -0.2760713 -7.5123 140 -0.2424464 -6.5973 141 -0.2374444 -6.4612 142 -0.2339669 -6.3666 143 -0.2265551 -6.1649 ... ... ... 256 1.9807021 53.8976 ------------------------------------------------------------- HL-Gap 0.0153327 Eh 0.4172 eV Fermi-level -0.3414860 Eh -9.2923 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.254 26.596 7.659 2 42 Mo 4.970 0.499 364.078 39.245 3 7 N 2.677 -0.241 26.292 7.615 4 6 C 3.836 -0.001 20.573 6.453 5 6 C 3.833 -0.023 20.959 6.513 6 7 N 3.539 -0.120 23.593 7.214 7 6 C 3.835 -0.022 20.938 6.510 8 6 C 3.837 0.001 20.537 6.447 9 6 C 3.819 -0.022 20.946 6.513 10 6 C 3.836 -0.000 20.557 6.450 11 7 N 2.678 -0.248 26.461 7.640 12 1 H 0.923 0.064 2.151 2.293 13 1 H 0.923 0.063 2.160 2.298 14 1 H 0.924 0.090 1.884 2.146 15 1 H 0.924 0.085 1.928 2.171 16 1 H 0.923 0.069 2.097 2.265 17 1 H 0.923 0.060 2.194 2.317 18 1 H 0.924 0.092 1.861 2.133 19 1 H 0.924 0.084 1.938 2.177 20 1 H 0.923 0.069 2.102 2.267 21 1 H 0.923 0.065 2.142 2.289 22 1 H 0.924 0.090 1.879 2.144 23 1 H 0.924 0.087 1.913 2.163 24 6 C 3.815 0.007 20.441 6.435 25 6 C 3.802 -0.068 21.800 6.647 26 6 C 3.809 -0.081 22.046 6.684 27 6 C 2.958 0.115 25.472 8.278 28 7 N 1.839 -0.291 28.392 7.897 29 6 C 2.897 0.154 24.664 8.143 30 7 N 1.837 -0.273 27.927 7.831 31 6 C 2.992 0.102 25.738 8.322 32 6 C 2.917 -0.039 28.966 8.826 33 6 C 2.916 -0.017 28.437 8.745 34 6 C 2.916 -0.023 28.583 8.767 35 6 C 2.913 -0.035 28.869 8.811 36 6 C 2.977 -0.022 28.551 8.765 37 6 C 3.846 0.005 20.470 6.436 38 6 C 3.801 -0.077 21.975 6.674 39 6 C 3.806 -0.073 21.898 6.662 40 6 C 2.955 0.112 25.524 8.286 41 7 N 1.837 -0.277 28.042 7.848 42 6 C 2.895 0.152 24.701 8.149 43 7 N 1.837 -0.283 28.178 7.867 44 6 C 2.989 0.101 25.746 8.323 45 6 C 2.917 -0.043 29.057 8.839 46 6 C 2.916 -0.022 28.560 8.763 47 6 C 2.916 -0.028 28.701 8.785 48 6 C 2.913 -0.042 29.046 8.837 49 6 C 2.977 -0.029 28.719 8.791 50 6 C 3.835 -0.001 20.565 6.452 51 6 C 3.802 -0.070 21.846 6.654 52 6 C 3.808 -0.081 22.032 6.682 53 6 C 2.955 0.114 25.482 8.280 54 7 N 1.837 -0.287 28.286 7.882 55 6 C 2.898 0.152 24.701 8.149 56 7 N 1.837 -0.280 28.115 7.858 57 6 C 2.993 0.102 25.728 8.320 58 6 C 2.917 -0.040 28.990 8.829 59 6 C 2.917 -0.018 28.454 8.747 60 6 C 2.916 -0.023 28.584 8.767 61 6 C 2.913 -0.035 28.882 8.813 62 6 C 2.978 -0.024 28.604 8.773 63 1 H 0.923 0.051 2.304 2.374 64 1 H 0.924 0.053 2.278 2.360 65 1 H 0.924 0.073 2.058 2.243 66 1 H 0.924 0.060 2.200 2.319 67 1 H 0.925 0.074 2.042 2.235 68 1 H 0.924 0.084 1.943 2.180 69 1 H 0.925 0.018 2.758 2.597 70 1 H 0.926 0.062 2.175 2.306 71 1 H 0.926 0.061 2.187 2.313 72 1 H 0.926 0.062 2.173 2.305 73 1 H 0.926 0.063 2.161 2.299 74 1 H 0.924 0.060 2.198 2.318 75 1 H 0.923 0.057 2.239 2.340 76 1 H 0.924 0.068 2.106 2.270 77 1 H 0.925 0.075 2.034 2.231 78 1 H 0.924 0.084 1.935 2.176 79 1 H 0.929 0.090 1.882 2.145 80 1 H 0.925 0.035 2.523 2.484 81 1 H 0.926 0.060 2.199 2.319 82 1 H 0.926 0.060 2.203 2.321 83 1 H 0.926 0.062 2.175 2.306 84 1 H 0.926 0.059 2.209 2.324 85 1 H 0.924 0.056 2.245 2.343 86 1 H 0.924 0.054 2.269 2.356 87 1 H 0.924 0.071 2.078 2.255 88 1 H 0.924 0.072 2.064 2.247 89 1 H 0.924 0.079 1.986 2.204 90 1 H 0.924 0.081 1.969 2.195 91 1 H 0.925 0.019 2.742 2.590 92 1 H 0.926 0.060 2.204 2.322 93 1 H 0.926 0.059 2.207 2.323 94 1 H 0.926 0.060 2.193 2.316 95 1 H 0.926 0.061 2.189 2.314 96 7 N 2.575 -0.432 31.308 8.310 97 1 H 0.862 0.163 1.313 1.795 98 1 H 0.862 0.204 1.087 1.633 Mol. C6AA /au·bohr⁶ : 114699.966327 Mol. C8AA /au·bohr⁸ : 3075002.908257 Mol. α(0) /au : 535.503705 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 3.301 -- 2 Mo 1.081 8 C 1.001 24 C 1.000 2 42 Mo 6.285 -- 96 N 1.271 3 N 1.140 11 N 1.108 1 N 1.081 6 N 0.406 3 7 N 3.364 -- 2 Mo 1.140 50 C 0.996 4 C 0.995 4 6 C 3.977 -- 3 N 0.995 5 C 0.989 20 H 0.954 21 H 0.946 5 6 C 3.963 -- 4 C 0.989 6 N 0.964 23 H 0.962 22 H 0.946 6 7 N 3.465 -- 7 C 0.969 9 C 0.965 5 C 0.964 2 Mo 0.406 7 6 C 3.964 -- 8 C 0.988 6 N 0.969 15 H 0.961 14 H 0.946 8 6 C 3.981 -- 1 N 1.001 7 C 0.988 12 H 0.952 13 H 0.947 9 6 C 3.963 -- 10 C 0.990 6 N 0.965 19 H 0.962 18 H 0.947 10 6 C 3.980 -- 11 N 0.998 9 C 0.990 16 H 0.955 17 H 0.944 11 7 N 3.339 -- 2 Mo 1.108 37 C 1.001 10 C 0.998 12 1 H 0.993 -- 8 C 0.952 13 1 H 0.991 -- 8 C 0.947 14 1 H 0.992 -- 7 C 0.946 15 1 H 0.991 -- 7 C 0.961 16 1 H 0.994 -- 10 C 0.955 17 1 H 0.993 -- 10 C 0.944 18 1 H 0.991 -- 9 C 0.947 19 1 H 0.991 -- 9 C 0.962 20 1 H 0.994 -- 4 C 0.954 21 1 H 0.994 -- 4 C 0.946 22 1 H 0.991 -- 5 C 0.946 23 1 H 0.991 -- 5 C 0.962 24 6 C 3.980 -- 1 N 1.000 25 C 0.982 63 H 0.960 64 H 0.932 25 6 C 3.983 -- 24 C 0.982 26 C 0.979 66 H 0.973 65 H 0.962 26 6 C 3.991 -- 27 C 1.016 25 C 0.979 67 H 0.960 68 H 0.922 27 6 C 3.965 -- 28 N 1.483 36 C 1.251 26 C 1.016 28 7 N 3.062 -- 27 C 1.483 29 C 1.315 29 6 C 3.972 -- 30 N 1.549 28 N 1.315 69 H 0.955 30 7 N 3.058 -- 29 C 1.549 31 C 1.267 31 6 C 3.977 -- 32 C 1.274 30 N 1.267 36 C 1.238 32 6 C 3.989 -- 33 C 1.555 31 C 1.274 70 H 0.966 35 C 0.117 33 6 C 3.987 -- 32 C 1.555 34 C 1.320 71 H 0.968 34 6 C 3.989 -- 35 C 1.557 33 C 1.320 72 H 0.968 35 6 C 3.989 -- 34 C 1.557 36 C 1.279 73 H 0.962 32 C 0.117 36 6 C 3.988 -- 35 C 1.279 27 C 1.251 31 C 1.238 37 6 C 3.981 -- 11 N 1.001 38 C 0.979 75 H 0.957 74 H 0.931 38 6 C 3.983 -- 39 C 1.008 37 C 0.979 76 H 0.969 77 H 0.966 39 6 C 3.986 -- 40 C 1.014 38 C 1.008 78 H 0.948 79 H 0.865 40 6 C 3.962 -- 41 N 1.482 49 C 1.229 39 C 1.014 41 7 N 3.050 -- 40 C 1.482 42 C 1.317 42 6 C 3.968 -- 43 N 1.545 41 N 1.317 80 H 0.956 43 7 N 3.047 -- 42 C 1.545 44 C 1.263 44 6 C 3.976 -- 45 C 1.276 43 N 1.263 49 C 1.243 45 6 C 3.984 -- 46 C 1.549 44 C 1.276 81 H 0.966 48 C 0.116 46 6 C 3.984 -- 45 C 1.549 47 C 1.326 82 H 0.968 47 6 C 3.987 -- 48 C 1.548 46 C 1.326 83 H 0.968 48 6 C 3.986 -- 47 C 1.548 49 C 1.284 84 H 0.961 45 C 0.116 49 6 C 3.989 -- 48 C 1.284 44 C 1.243 40 C 1.229 50 6 C 3.974 -- 3 N 0.996 51 C 0.983 85 H 0.965 86 H 0.938 51 6 C 3.991 -- 52 C 1.007 50 C 0.983 87 H 0.967 88 H 0.933 52 6 C 3.994 -- 53 C 1.019 51 C 1.007 89 H 0.947 90 H 0.947 53 6 C 3.965 -- 54 N 1.487 62 C 1.242 52 C 1.019 54 7 N 3.062 -- 53 C 1.487 55 C 1.311 55 6 C 3.973 -- 56 N 1.553 54 N 1.311 91 H 0.954 56 7 N 3.056 -- 55 C 1.553 57 C 1.262 57 6 C 3.977 -- 58 C 1.276 56 N 1.262 62 C 1.243 58 6 C 3.989 -- 59 C 1.554 57 C 1.276 92 H 0.966 61 C 0.118 59 6 C 3.988 -- 58 C 1.554 60 C 1.322 93 H 0.968 60 6 C 3.990 -- 61 C 1.555 59 C 1.322 94 H 0.968 61 6 C 3.989 -- 60 C 1.555 62 C 1.283 95 H 0.964 58 C 0.118 62 6 C 3.989 -- 61 C 1.283 57 C 1.243 53 C 1.242 63 1 H 0.996 -- 24 C 0.960 64 1 H 0.995 -- 24 C 0.932 65 1 H 0.993 -- 25 C 0.962 66 1 H 0.995 -- 25 C 0.973 67 1 H 0.994 -- 26 C 0.960 68 1 H 0.991 -- 26 C 0.922 69 1 H 0.999 -- 29 C 0.955 70 1 H 0.996 -- 32 C 0.966 71 1 H 0.995 -- 33 C 0.968 72 1 H 0.996 -- 34 C 0.968 73 1 H 0.996 -- 35 C 0.962 74 1 H 0.995 -- 37 C 0.931 75 1 H 0.993 -- 37 C 0.957 76 1 H 0.995 -- 38 C 0.969 77 1 H 0.993 -- 38 C 0.966 78 1 H 0.992 -- 39 C 0.948 79 1 H 0.991 -- 39 C 0.865 80 1 H 0.998 -- 42 C 0.956 81 1 H 0.996 -- 45 C 0.966 82 1 H 0.996 -- 46 C 0.968 83 1 H 0.996 -- 47 C 0.968 84 1 H 0.996 -- 48 C 0.961 85 1 H 0.994 -- 50 C 0.965 86 1 H 0.996 -- 50 C 0.938 87 1 H 0.994 -- 51 C 0.967 88 1 H 0.994 -- 51 C 0.933 89 1 H 0.992 -- 52 C 0.947 90 1 H 0.993 -- 52 C 0.947 91 1 H 0.999 -- 55 C 0.954 92 1 H 0.996 -- 58 C 0.966 93 1 H 0.996 -- 59 C 0.968 94 1 H 0.996 -- 60 C 0.968 95 1 H 0.996 -- 61 C 0.964 96 7 N 3.296 -- 2 Mo 1.271 97 H 0.906 98 H 0.895 97 1 H 0.961 -- 96 N 0.906 98 1 H 0.947 -- 96 N 0.895 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -4.840 4.485 12.365 full: -5.047 4.266 12.109 35.063 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -69.451 -10.536 -66.668 -136.355 116.427 136.119 q+dip: -61.480 -9.709 -72.224 -140.041 113.434 133.704 full: -63.074 -7.210 -67.725 -143.599 109.745 130.799 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 765.8254392 center of mass at/Å : -5.8090162 3.2126473 4.1440319 moments of inertia/u·Å² : 0.9106915E+04 0.9676352E+04 0.1218695E+05 rotational constants/cm⁻¹ : 0.1851080E-02 0.1742148E-02 0.1383253E-02 * 102 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9320257 (max) 2 42 Mo 3 7 N 1.9235925 3 7 N 4 6 C 1.4512621 4 6 C 5 6 C 1.5282093 5 6 C 6 7 N 1.4706058 6 7 N 7 6 C 1.4677650 1 7 N 8 6 C 1.4518947 7 6 C 8 6 C 1.5291136 6 7 N 9 6 C 1.4706531 9 6 C 10 6 C 1.5254862 2 42 Mo 11 7 N 1.9177896 10 6 C 11 7 N 1.4512883 8 6 C 12 1 H 1.1004455 8 6 C 13 1 H 1.1006187 7 6 C 14 1 H 1.0937219 7 6 C 15 1 H 1.0972649 10 6 C 16 1 H 1.0985590 10 6 C 17 1 H 1.1004824 9 6 C 18 1 H 1.0929793 9 6 C 19 1 H 1.0966685 4 6 C 20 1 H 1.0990666 4 6 C 21 1 H 1.1014795 5 6 C 22 1 H 1.0930125 5 6 C 23 1 H 1.0967349 1 7 N 24 6 C 1.4508602 24 6 C 25 6 C 1.5400279 25 6 C 26 6 C 1.5367267 27 6 C 28 7 N 1.3170718 28 7 N 29 6 C 1.3396046 29 6 C 30 7 N 1.2975284 30 7 N 31 6 C 1.3529450 31 6 C 32 6 C 1.4088474 32 6 C 33 6 C 1.3677378 33 6 C 34 6 C 1.4050176 34 6 C 35 6 C 1.3679256 27 6 C 36 6 C 1.4208803 31 6 C 36 6 C 1.4247600 35 6 C 36 6 C 1.4107524 11 7 N 37 6 C 1.4483156 37 6 C 38 6 C 1.5416184 38 6 C 39 6 C 1.5274429 40 6 C 41 7 N 1.3158349 41 7 N 42 6 C 1.3381822 42 6 C 43 7 N 1.2994327 43 7 N 44 6 C 1.3542381 44 6 C 45 6 C 1.4086163 45 6 C 46 6 C 1.3683529 46 6 C 47 6 C 1.4038773 47 6 C 48 6 C 1.3692860 40 6 C 49 6 C 1.4259574 44 6 C 49 6 C 1.4235260 48 6 C 49 6 C 1.4090265 3 7 N 50 6 C 1.4491334 50 6 C 51 6 C 1.5353409 51 6 C 52 6 C 1.5276005 53 6 C 54 7 N 1.3161491 54 7 N 55 6 C 1.3403727 55 6 C 56 7 N 1.2969438 56 7 N 57 6 C 1.3542138 57 6 C 58 6 C 1.4084065 58 6 C 59 6 C 1.3678373 59 6 C 60 6 C 1.4046241 60 6 C 61 6 C 1.3682987 53 6 C 62 6 C 1.4234799 57 6 C 62 6 C 1.4231571 61 6 C 62 6 C 1.4100145 24 6 C 63 1 H 1.0991315 24 6 C 64 1 H 1.0975639 25 6 C 65 1 H 1.0912232 25 6 C 66 1 H 1.0908180 26 6 C 67 1 H 1.0896310 26 6 C 68 1 H 1.0975033 29 6 C 69 1 H 1.0842249 32 6 C 70 1 H 1.0784209 33 6 C 71 1 H 1.0794404 34 6 C 72 1 H 1.0794053 35 6 C 73 1 H 1.0782326 37 6 C 74 1 H 1.0959014 37 6 C 75 1 H 1.0990811 38 6 C 76 1 H 1.0903768 38 6 C 77 1 H 1.0893860 39 6 C 78 1 H 1.0926683 39 6 C 79 1 H 1.1130384 42 6 C 80 1 H 1.0833294 45 6 C 81 1 H 1.0784158 46 6 C 82 1 H 1.0793036 47 6 C 83 1 H 1.0792698 48 6 C 84 1 H 1.0787350 50 6 C 85 1 H 1.0963728 50 6 C 86 1 H 1.0963769 51 6 C 87 1 H 1.0922927 51 6 C 88 1 H 1.0957846 52 6 C 89 1 H 1.0933734 52 6 C 90 1 H 1.0931516 55 6 C 91 1 H 1.0838256 58 6 C 92 1 H 1.0785210 59 6 C 93 1 H 1.0794890 60 6 C 94 1 H 1.0794360 61 6 C 95 1 H 1.0782749 2 42 Mo 96 7 N 1.8895633 96 7 N 97 1 H 1.0177977 (min) 96 7 N 98 1 H 1.0190284 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0907341 1.1130384 1.0782326 6 C 6 C 30 1.4403983 1.5416184 1.3677378 1 H 7 N 2 1.0184130 1.0190284 1.0177977 6 C 7 N 21 1.3825855 1.4706531 1.2969438 7 N 42 Mo 4 1.9157428 1.9320257 1.8895633 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -19.15 9.74 12.80 17.05 21.97 25.90 eigval : 31.01 32.81 37.86 43.02 43.43 51.78 eigval : 59.29 65.75 71.64 84.41 89.61 99.86 eigval : 102.61 104.05 124.68 145.30 157.46 161.04 eigval : 161.80 164.03 169.76 180.89 183.06 192.31 eigval : 200.86 206.07 220.03 224.44 228.70 235.33 eigval : 241.64 246.82 258.86 260.60 278.66 287.46 eigval : 299.55 303.97 312.11 333.60 356.58 365.70 eigval : 373.40 374.58 376.71 387.63 404.28 408.54 eigval : 421.60 423.08 423.73 430.26 434.60 444.03 eigval : 457.58 465.76 468.80 483.54 491.73 494.47 eigval : 499.00 504.16 511.85 514.46 521.75 523.74 eigval : 531.71 543.47 544.50 573.34 577.25 582.99 eigval : 598.43 608.38 613.74 614.16 615.24 640.70 eigval : 647.23 657.95 714.81 721.91 725.37 730.48 eigval : 743.79 746.95 763.20 764.16 767.32 770.55 eigval : 799.75 801.03 804.52 805.30 806.90 831.19 eigval : 853.59 862.74 867.42 870.39 871.33 877.89 eigval : 878.61 879.50 879.99 885.32 893.82 897.94 eigval : 901.29 905.74 906.89 913.77 919.26 919.66 eigval : 932.32 934.41 934.61 936.27 947.85 964.75 eigval : 976.78 981.58 996.75 1011.01 1020.75 1024.69 eigval : 1027.43 1036.83 1043.34 1053.57 1060.43 1062.07 eigval : 1067.72 1068.45 1069.49 1076.16 1080.77 1083.00 eigval : 1089.33 1097.57 1103.48 1108.10 1109.83 1117.77 eigval : 1124.74 1133.27 1136.53 1140.65 1141.90 1142.45 eigval : 1148.66 1157.16 1173.81 1175.76 1177.67 1179.49 eigval : 1180.63 1185.27 1189.13 1190.13 1193.31 1195.44 eigval : 1200.11 1208.54 1213.31 1228.23 1229.57 1231.75 eigval : 1232.72 1235.69 1236.70 1239.02 1241.09 1245.28 eigval : 1249.11 1264.52 1268.90 1275.60 1280.10 1292.18 eigval : 1298.52 1308.26 1310.53 1316.93 1318.70 1319.73 eigval : 1321.25 1327.53 1328.55 1332.21 1335.12 1338.28 eigval : 1341.24 1341.93 1343.20 1345.60 1347.32 1347.82 eigval : 1354.49 1358.05 1360.80 1383.42 1389.12 1390.74 eigval : 1402.54 1422.96 1433.35 1436.72 1444.09 1445.60 eigval : 1446.22 1449.91 1453.17 1455.92 1459.11 1459.67 eigval : 1461.61 1462.63 1464.04 1479.44 1484.81 1486.36 eigval : 1486.53 1487.96 1493.12 1532.05 1537.98 1538.74 eigval : 1551.27 1563.36 1565.04 1568.47 1598.28 1600.80 eigval : 1601.84 2700.14 2840.95 2846.21 2850.51 2880.75 eigval : 2883.27 2884.90 2888.07 2898.47 2907.00 2908.96 eigval : 2916.02 2920.66 2921.19 2922.18 2924.20 2926.71 eigval : 2937.70 2953.90 2962.38 2964.00 2966.06 2971.60 eigval : 2972.32 2974.76 2981.40 2993.30 2999.68 3000.62 eigval : 3018.22 3030.66 3035.43 3045.33 3087.04 3088.31 eigval : 3088.65 3094.18 3094.83 3095.96 3102.31 3105.94 eigval : 3106.82 3109.81 3111.39 3112.34 3334.34 3338.48 reduced masses (amu) 1: 22.10 2: 20.23 3: 20.07 4: 14.84 5: 13.85 6: 16.79 7: 13.91 8: 12.16 9: 12.06 10: 11.90 11: 11.62 12: 12.49 13: 12.37 14: 12.60 15: 13.55 16: 14.37 17: 13.38 18: 13.57 19: 16.55 20: 14.62 21: 10.70 22: 18.26 23: 16.63 24: 17.99 25: 15.75 26: 14.87 27: 13.77 28: 16.85 29: 11.96 30: 11.66 31: 12.22 32: 10.85 33: 11.63 34: 8.16 35: 14.64 36: 12.56 37: 12.59 38: 15.68 39: 11.43 40: 11.57 41: 12.23 42: 10.94 43: 23.07 44: 13.08 45: 12.93 46: 12.29 47: 14.87 48: 17.59 49: 24.14 50: 13.34 51: 9.69 52: 10.91 53: 10.51 54: 11.69 55: 10.10 56: 10.93 57: 15.26 58: 14.28 59: 10.74 60: 10.17 61: 9.94 62: 9.92 63: 9.96 64: 11.07 65: 10.26 66: 10.90 67: 8.31 68: 9.45 69: 12.09 70: 10.94 71: 11.13 72: 11.85 73: 11.31 74: 11.84 75: 12.15 76: 13.00 77: 10.07 78: 10.16 79: 14.19 80: 14.26 81: 11.54 82: 10.06 83: 10.37 84: 10.67 85: 10.38 86: 16.82 87: 13.41 88: 10.95 89: 11.61 90: 11.41 91: 10.75 92: 9.12 93: 8.37 94: 6.95 95: 8.72 96: 9.81 97: 9.87 98: 10.07 99: 11.13 100: 6.23 101: 5.42 102: 4.18 103: 5.74 104: 5.22 105: 11.37 106: 11.36 107: 11.09 108: 6.30 109: 5.87 110: 5.57 111: 5.98 112: 5.91 113: 4.64 114: 9.11 115: 4.47 116: 6.11 117: 6.43 118: 11.34 119: 5.81 120: 5.33 121: 5.76 122: 8.37 123: 7.29 124: 3.97 125: 3.90 126: 3.95 127: 3.49 128: 3.53 129: 3.50 130: 8.68 131: 7.65 132: 7.55 133: 8.28 134: 8.52 135: 9.50 136: 8.65 137: 7.83 138: 8.09 139: 7.76 140: 8.68 141: 9.11 142: 6.52 143: 6.55 144: 6.54 145: 6.39 146: 6.36 147: 6.46 148: 9.63 149: 8.91 150: 8.44 151: 8.96 152: 7.84 153: 8.57 154: 7.35 155: 8.63 156: 7.16 157: 8.86 158: 5.66 159: 6.27 160: 6.14 161: 6.27 162: 6.00 163: 5.61 164: 4.77 165: 3.02 166: 5.18 167: 3.66 168: 3.26 169: 2.89 170: 6.28 171: 8.18 172: 7.56 173: 7.67 174: 5.83 175: 5.03 176: 4.62 177: 4.38 178: 5.59 179: 5.43 180: 5.14 181: 5.05 182: 4.13 183: 4.43 184: 3.85 185: 4.65 186: 4.65 187: 3.51 188: 3.35 189: 2.83 190: 8.53 191: 8.23 192: 3.75 193: 4.40 194: 10.62 195: 3.98 196: 4.52 197: 4.60 198: 5.55 199: 4.93 200: 8.47 201: 4.24 202: 5.87 203: 4.50 204: 4.30 205: 4.51 206: 7.79 207: 7.76 208: 4.49 209: 4.57 210: 7.48 211: 9.71 212: 9.30 213: 9.69 214: 10.88 215: 10.99 216: 10.84 217: 2.72 218: 4.57 219: 6.87 220: 9.76 221: 8.26 222: 2.46 223: 5.31 224: 1.97 225: 2.07 226: 2.01 227: 1.94 228: 1.98 229: 1.93 230: 1.99 231: 2.02 232: 10.84 233: 10.57 234: 7.78 235: 4.67 236: 2.19 237: 1.87 238: 11.75 239: 11.83 240: 11.82 241: 12.14 242: 11.32 243: 11.60 244: 3.48 245: 11.47 246: 11.49 247: 11.49 248: 1.72 249: 1.89 250: 1.96 251: 1.87 252: 1.56 253: 1.76 254: 1.69 255: 1.54 256: 1.55 257: 1.89 258: 1.68 259: 1.76 260: 1.50 261: 1.75 262: 1.73 263: 1.74 264: 1.69 265: 1.76 266: 1.98 267: 1.72 268: 1.73 269: 1.52 270: 1.73 271: 1.71 272: 1.72 273: 1.88 274: 1.62 275: 1.82 276: 1.74 277: 1.67 278: 1.77 279: 1.77 280: 1.78 281: 1.77 282: 1.76 283: 1.77 284: 1.82 285: 1.82 286: 1.82 287: 1.89 288: 1.87 289: 1.87 290: 1.89 291: 1.88 292: 1.88 293: 1.98 294: 1.60 IR intensities (km·mol⁻¹) 1: 1.29 2: 1.01 3: 1.63 4: 0.98 5: 1.14 6: 1.07 7: 3.11 8: 0.40 9: 0.33 10: 0.10 11: 0.91 12: 1.05 13: 0.59 14: 0.30 15: 1.46 16: 1.28 17: 0.31 18: 1.39 19: 3.93 20: 1.81 21: 1.95 22: 1.02 23: 3.00 24: 0.95 25: 3.44 26: 3.33 27: 1.35 28: 2.46 29: 0.27 30: 0.82 31: 0.21 32: 0.31 33: 9.56 34: 5.44 35: 3.12 36: 4.32 37: 2.58 38: 0.04 39: 3.09 40: 0.49 41: 0.38 42: 1.39 43: 3.98 44: 5.17 45: 4.24 46: 1.64 47: 0.72 48: 3.47 49: 14.25 50: 26.38 51: 10.99 52: 6.14 53: 4.56 54: 27.05 55: 6.83 56: 6.31 57: 17.94 58: 4.38 59: 3.42 60: 4.21 61: 4.86 62: 3.94 63: 7.95 64: 12.37 65: 1.54 66: 0.95 67: 5.10 68: 11.10 69: 16.14 70: 4.74 71: 3.06 72: 11.04 73: 20.05 74: 6.69 75: 10.40 76: 4.53 77: 0.45 78: 6.48 79: 29.77 80: 26.11 81: 9.52 82: 4.35 83: 1.76 84: 4.67 85: 0.82 86: 11.12 87: 8.29 88: 4.46 89: 6.07 90: 9.15 91: 8.41 92: 64.15 93:107.18 94: 81.18 95: 38.82 96: 23.60 97: 0.92 98: 0.59 99: 24.01 100: 55.41 101: 55.80 102: 42.94 103: 41.81 104: 23.41 105: 4.27 106: 2.35 107: 2.90 108: 35.56 109: 20.11 110: 9.63 111: 3.90 112: 4.92 113: 5.20 114: 23.82 115: 0.32 116: 7.15 117: 10.74 118: 29.98 119: 7.15 120: 0.27 121: 4.29 122: 33.60 123: 4.10 124: 0.08 125: 0.38 126: 0.03 127: 0.12 128: 0.00 129: 0.02 130: 57.37 131: 15.01 132: 24.75 133: 30.27 134: 28.81 135: 7.37 136: 5.18 137: 0.27 138: 10.11 139: 6.04 140: 14.63 141: 21.50 142: 4.30 143: 2.71 144: 10.94 145: 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241:245.62 242:181.18 243:280.03 244: 78.66 245: 5.87 246: 1.44 247: 1.71 248: 25.13 249: 24.63 250: 16.31 251: 35.99 252: 27.44 253:121.75 254: 77.81 255: 63.62 256: 68.32 257: 50.51 258: 6.09 259: 29.10 260: 37.45 261: 9.70 262: 37.09 263: 75.36 264: 49.00 265: 69.50 266: 20.15 267: 15.57 268: 8.19 269: 21.57 270: 12.88 271: 11.92 272: 43.14 273: 19.62 274: 33.91 275: 41.12 276: 30.55 277: 17.05 278: 84.34 279: 85.80 280: 37.47 281: 2.73 282: 0.24 283: 2.82 284: 19.61 285: 20.05 286: 19.56 287: 22.22 288: 35.79 289: 30.25 290: 19.77 291: 17.41 292: 21.45 293: 94.94 294: 32.67 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: 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251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 19.148638444091453 ................................................... : SETUP : :.................................................: : # frequencies 288 : : # 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 19.15 -2.00374 ( 2.11%) -1.34086 ( 97.89%) -1.35482 2 9.74 -2.40414 ( 0.14%) -1.54111 ( 99.86%) -1.54235 3 12.80 -2.24244 ( 0.43%) -1.46025 ( 99.57%) -1.46359 4 17.05 -2.07237 ( 1.33%) -1.37519 ( 98.67%) -1.38450 5 21.97 -1.92239 ( 3.59%) -1.30015 ( 96.41%) -1.32251 6 25.90 -1.82494 ( 6.72%) -1.25138 ( 93.28%) -1.28991 7 31.01 -1.71851 ( 12.88%) -1.19808 ( 87.12%) -1.26513 8 32.81 -1.68509 ( 15.64%) -1.18134 ( 84.36%) -1.26013 9 37.86 -1.60052 ( 24.73%) -1.13895 ( 75.27%) -1.25312 10 43.02 -1.52495 ( 35.41%) -1.10105 ( 64.59%) -1.25116 11 43.43 -1.51941 ( 36.28%) -1.09827 ( 63.72%) -1.25104 12 51.78 -1.41570 ( 53.49%) -1.04619 ( 46.51%) -1.24384 13 59.29 -1.33591 ( 66.41%) -1.00606 ( 33.59%) -1.22512 14 65.75 -1.27507 ( 74.94%) -0.97541 ( 25.06%) -1.19998 15 71.64 -1.22471 ( 80.82%) -0.95000 ( 19.18%) -1.17203 16 84.41 -1.12870 ( 89.04%) -0.90142 ( 10.96%) -1.10378 17 89.61 -1.09377 ( 91.16%) -0.88370 ( 8.84%) -1.07521 18 99.86 -1.03072 ( 94.09%) -0.85162 ( 5.91%) -1.02013 19 102.61 -1.01491 ( 94.66%) -0.84356 ( 5.34%) -1.00577 20 104.05 -1.00685 ( 94.94%) -0.83945 ( 5.06%) -0.99838 21 124.68 -0.90235 ( 97.48%) -0.78586 ( 2.52%) -0.89941 22 145.30 -0.81481 ( 98.62%) -0.74052 ( 1.38%) -0.81378 23 157.46 -0.76924 ( 98.99%) -0.71671 ( 1.01%) -0.76871 24 161.04 -0.75658 ( 99.08%) -0.71006 ( 0.92%) -0.75615 25 161.80 -0.75390 ( 99.10%) -0.70865 ( 0.90%) -0.75349 26 164.03 -0.74621 ( 99.14%) -0.70460 ( 0.86%) -0.74585 27 169.76 -0.72693 ( 99.25%) -0.69443 ( 0.75%) -0.72668 28 180.89 -0.69148 ( 99.42%) -0.67563 ( 0.58%) -0.69139 29 183.06 -0.68486 ( 99.45%) -0.67210 ( 0.55%) -0.68479 30 192.31 -0.65754 ( 99.55%) -0.65748 ( 0.45%) -0.65754 31 200.86 -0.63363 ( 99.62%) -0.64460 ( 0.38%) -0.63367 32 206.07 -0.61963 ( 99.65%) -0.63702 ( 0.35%) -0.61969 33 220.03 -0.58402 ( 99.73%) -0.61759 ( 0.27%) -0.58411 34 224.44 -0.57334 ( 99.75%) -0.61172 ( 0.25%) -0.57343 35 228.70 -0.56324 ( 99.77%) -0.60615 ( 0.23%) -0.56334 36 235.33 -0.54797 ( 99.80%) -0.59768 ( 0.20%) -0.54807 37 241.64 -0.53393 ( 99.82%) -0.58985 ( 0.18%) -0.53403 38 246.82 -0.52270 ( 99.83%) -0.58355 ( 0.17%) -0.52280 39 258.86 -0.49774 ( 99.86%) -0.56945 ( 0.14%) -0.49784 40 260.60 -0.49426 ( 99.86%) -0.56747 ( 0.14%) -0.49436 41 278.66 -0.45970 ( 99.90%) -0.54761 ( 0.10%) -0.45979 42 287.46 -0.44391 ( 99.91%) -0.53841 ( 0.09%) -0.44400 43 299.55 -0.42319 ( 99.92%) -0.52620 ( 0.08%) -0.42327 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.264E+23 27787.976 169.156 174.445 ROT 0.792E+08 888.752 2.981 39.123 INT 0.209E+31 28676.728 172.137 213.568 TR 0.205E+29 1481.254 4.968 45.765 TOT 30157.9822 177.1053 259.3339 1085.0531 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.480598E-01 0.841961E+00 0.123218E+00 0.718743E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -140.886126059097 Eh :: ::.................................................:: :: total energy -141.604868827400 Eh :: :: zero point energy 0.793900875864 Eh :: :: G(RRHO) w/o ZPVE -0.075158107561 Eh :: :: G(RRHO) contrib. 0.718742768303 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -141.604868827400 Eh | | TOTAL ENTHALPY -140.762908147722 Eh | | TOTAL FREE ENERGY -140.886126059097 Eh | | GRADIENT NORM 0.000398275609 Eh/α | | HOMO-LUMO GAP 0.417223772769 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:26.547 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 48.136 sec * cpu-time: 0 d, 0 h, 9 min, 29.199 sec * ratio c/w: 11.825 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.315 sec * cpu-time: 0 d, 0 h, 0 min, 3.736 sec * ratio c/w: 11.872 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 24.264 sec * cpu-time: 0 d, 0 h, 4 min, 50.994 sec * ratio c/w: 11.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 23.292 sec * cpu-time: 0 d, 0 h, 4 min, 31.794 sec * ratio c/w: 11.669 speedup