----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:44:46.169 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 284 : : # atomic orbitals 283 : : # shells 161 : : # electrons 305 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -171.6641031 -0.171664E+03 0.333E-05 0.09 0.0 T 2 -171.6641031 0.160838E-09 0.547E-05 0.09 181.7 T 3 -171.6641031 -0.131280E-09 0.270E-05 0.09 368.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7635808 -20.7781 ... ... ... ... 147 2.0000 -0.3807829 -10.3616 148 2.0000 -0.3787269 -10.3057 149 2.0000 -0.3763854 -10.2420 150 2.0000 -0.3733713 -10.1600 151 2.0000 -0.3686717 -10.0321 152 1.9996 -0.3368412 -9.1659 153 0.8405 -0.3218916 -8.7591 (HOMO) 154 0.1431 -0.3186145 -8.6699 (LUMO) 155 0.0165 -0.3164331 -8.6106 156 0.0003 -0.3126320 -8.5071 157 -0.2699702 -7.3463 158 -0.2665059 -7.2520 ... ... ... 283 1.5434628 41.9998 ------------------------------------------------------------- HL-Gap 0.0032770 Eh 0.0892 eV Fermi-level -0.3248490 Eh -8.8396 eV SCC (total) 0 d, 0 h, 0 min, 0.146 sec SCC setup ... 0 min, 0.004 sec ( 2.661%) Dispersion ... 0 min, 0.004 sec ( 2.497%) classical contributions ... 0 min, 0.000 sec ( 0.232%) integral evaluation ... 0 min, 0.016 sec ( 11.117%) iterations ... 0 min, 0.051 sec ( 34.721%) molecular gradient ... 0 min, 0.069 sec ( 47.591%) printout ... 0 min, 0.002 sec ( 1.154%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -169.610163317078 Eh :: :: total w/o Gsasa/hb -169.566941573568 Eh :: :: gradient norm 0.103468426668 Eh/a0 :: :: HOMO-LUMO gap 0.089172889100 eV :: ::.................................................:: :: SCC energy -171.664103144866 Eh :: :: -> isotropic ES 0.301408687086 Eh :: :: -> anisotropic ES 0.010221984813 Eh :: :: -> anisotropic XC 0.107930363939 Eh :: :: -> dispersion -0.159550972728 Eh :: :: -> Gsolv -0.092649997992 Eh :: :: -> Gelec -0.049428254482 Eh :: :: -> Gsasa -0.047745623383 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.042059254786 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000089 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 303 : : ANC micro-cycles 20 : : degrees of freedom 297 : :.................................................: : 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 9.9383807459210959E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010033 0.010078 0.010163 0.010213 0.010327 0.010466 0.010502 0.010604 0.010699 0.010838 0.010860 Highest eigenvalues 2.132899 2.134160 2.289017 2.298806 2.302429 2.308276 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -171.6641031 -0.171664E+03 0.280E-05 0.09 0.0 T 2 -171.6641031 0.531884E-09 0.839E-05 0.09 118.6 T 3 -171.6641031 -0.549932E-09 0.159E-05 0.09 626.5 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.069 sec * total energy : -169.6101633 Eh change -0.1875833E-10 Eh gradient norm : 0.1034685 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4005622 α lambda -0.2636716E-01 maximum displ.: 0.1142104 α in ANC's #40, #72, #33, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -171.7792473 -0.171779E+03 0.335E-01 0.06 0.0 T 2 -171.7434637 0.357835E-01 0.870E-01 0.34 1.0 T 3 -171.7816377 -0.381740E-01 0.178E-01 0.13 1.0 T 4 -171.7734389 0.819886E-02 0.274E-01 0.06 1.0 T 5 -171.7805582 -0.711936E-02 0.189E-01 0.14 1.0 T 6 -171.7838572 -0.329900E-02 0.107E-01 0.11 1.0 T 7 -171.7845526 -0.695311E-03 0.549E-02 0.09 1.0 T 8 -171.7849921 -0.439503E-03 0.202E-02 0.09 1.0 T 9 -171.7849963 -0.423984E-05 0.136E-02 0.09 1.0 T 10 -171.7850079 -0.115658E-04 0.602E-03 0.09 1.7 T 11 -171.7850114 -0.351123E-05 0.296E-03 0.09 3.4 T 12 -171.7850119 -0.549720E-06 0.132E-03 0.09 7.5 T 13 -171.7850121 -0.138873E-06 0.642E-04 0.09 15.5 T 14 -171.7850121 -0.121189E-07 0.446E-04 0.09 22.3 T SCC iter. ... 0 min, 0.197 sec gradient ... 0 min, 0.069 sec * total energy : -169.6274778 Eh change -0.1731445E-01 Eh gradient norm : 0.0437992 Eh/α predicted -0.1530226E-01 ( -11.62%) displ. norm : 0.5872827 α lambda -0.1433430E-01 maximum displ.: 0.2047174 α in ANC's #42, #72, #33, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -171.8667245 -0.171867E+03 0.461E-01 0.08 0.0 T 2 -171.8524441 0.142804E-01 0.861E-01 0.18 1.0 T 3 -171.8603570 -0.791294E-02 0.331E-01 0.05 1.0 T 4 -171.8613158 -0.958748E-03 0.334E-01 0.19 1.0 T 5 -171.8667734 -0.545760E-02 0.176E-01 0.15 1.0 T 6 -171.8696375 -0.286410E-02 0.481E-02 0.08 1.0 T 7 -171.8694643 0.173144E-03 0.484E-02 0.10 1.0 T 8 -171.8698816 -0.417260E-03 0.189E-02 0.09 1.0 T 9 -171.8698990 -0.174095E-04 0.110E-02 0.09 1.0 T 10 -171.8699130 -0.140404E-04 0.624E-03 0.09 1.6 T 11 -171.8699165 -0.349940E-05 0.360E-03 0.09 2.8 T 12 -171.8699164 0.179724E-06 0.225E-03 0.09 4.4 T 13 -171.8699170 -0.632482E-06 0.867E-04 0.09 11.5 T 14 -171.8699170 -0.325169E-07 0.665E-04 0.09 15.0 T SCC iter. ... 0 min, 0.196 sec gradient ... 0 min, 0.069 sec * total energy : -169.6295971 Eh change -0.2119321E-02 Eh gradient norm : 0.0494801 Eh/α predicted -0.9639085E-02 ( 354.82%) displ. norm : 0.4184764 α lambda -0.1154861E-01 maximum displ.: 0.2637714 α in ANC's #40, #42, #32, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -171.8712989 -0.171871E+03 0.361E-01 0.06 0.0 T 2 -171.8433832 0.279157E-01 0.772E-01 0.31 1.0 T 3 -171.8717750 -0.283918E-01 0.242E-01 0.13 1.0 T 4 -171.8548313 0.169437E-01 0.342E-01 0.08 1.0 T 5 -171.8703105 -0.154791E-01 0.247E-01 0.16 1.0 T 6 -171.8747847 -0.447426E-02 0.898E-02 0.11 1.0 T 7 -171.8756764 -0.891666E-03 0.333E-02 0.09 1.0 T 8 -171.8757799 -0.103469E-03 0.169E-02 0.09 1.0 T 9 -171.8757988 -0.189366E-04 0.631E-03 0.09 1.6 T 10 -171.8758004 -0.158652E-05 0.525E-03 0.09 1.9 T 11 -171.8758008 -0.426688E-06 0.239E-03 0.09 4.2 T 12 -171.8758015 -0.660213E-06 0.136E-03 0.09 7.3 T 13 -171.8758015 -0.301151E-08 0.142E-03 0.09 7.0 T 14 -171.8758017 -0.206721E-06 0.664E-04 0.09 15.0 T 15 -171.8758017 -0.233059E-07 0.285E-04 0.09 34.9 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.069 sec * total energy : -169.6345695 Eh change -0.4972417E-02 Eh gradient norm : 0.0222876 Eh/α predicted -0.6785661E-02 ( 36.47%) displ. norm : 0.3337660 α lambda -0.3605297E-02 maximum displ.: 0.1111846 α in ANC's #11, #33, #72, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -171.8432083 -0.171843E+03 0.180E-01 0.07 0.0 T 2 -171.8339842 0.922411E-02 0.293E-01 0.18 1.0 T 3 -171.8339748 0.938919E-05 0.340E-01 0.05 1.0 T 4 -171.8423412 -0.836644E-02 0.119E-01 0.09 1.0 T 5 -171.8386303 0.371099E-02 0.167E-01 0.06 1.0 T 6 -171.8434909 -0.486065E-02 0.585E-02 0.10 1.0 T 7 -171.8439519 -0.461024E-03 0.150E-02 0.08 1.0 T 8 -171.8439579 -0.596502E-05 0.407E-03 0.08 2.4 T 9 -171.8439580 -0.685561E-07 0.378E-03 0.08 2.6 T 10 -171.8439582 -0.193711E-06 0.249E-03 0.08 4.0 T 11 -171.8439583 -0.176740E-06 0.136E-03 0.08 7.3 T 12 -171.8439585 -0.136814E-06 0.564E-04 0.08 17.6 T 13 -171.8439585 0.458729E-08 0.540E-04 0.08 18.4 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.069 sec * total energy : -169.6365264 Eh change -0.1956910E-02 Eh gradient norm : 0.0154723 Eh/α predicted -0.2003467E-02 ( 2.38%) displ. norm : 0.4111273 α lambda -0.1955562E-02 maximum displ.: 0.1897374 α in ANC's #11, #13, #33, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -171.8459252 -0.171846E+03 0.979E-02 0.07 0.0 T 2 -171.8373825 0.854271E-02 0.291E-01 0.19 1.0 T 3 -171.8465038 -0.912135E-02 0.682E-02 0.09 1.0 T 4 -171.8462225 0.281326E-03 0.544E-02 0.07 1.0 T 5 -171.8455741 0.648373E-03 0.735E-02 0.10 1.0 T 6 -171.8464665 -0.892429E-03 0.281E-02 0.08 1.0 T 7 -171.8465896 -0.123093E-03 0.883E-03 0.08 1.1 T 8 -171.8465912 -0.156843E-05 0.343E-03 0.08 2.9 T 9 -171.8465916 -0.438100E-06 0.211E-03 0.08 4.7 T 10 -171.8465920 -0.342564E-06 0.807E-04 0.08 12.3 T 11 -171.8465920 -0.218872E-07 0.642E-04 0.08 15.5 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.069 sec * total energy : -169.6380569 Eh change -0.1530440E-02 Eh gradient norm : 0.0084814 Eh/α predicted -0.1143078E-02 ( -25.31%) displ. norm : 0.5635488 α lambda -0.1763492E-02 maximum displ.: 0.2531238 α in ANC's #11, #13, #10, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -171.8531977 -0.171853E+03 0.110E-01 0.07 0.0 T 2 -171.8456431 0.755463E-02 0.244E-01 0.18 1.0 T 3 -171.8535292 -0.788609E-02 0.100E-01 0.07 1.0 T 4 -171.8536992 -0.169962E-03 0.607E-02 0.08 1.0 T 5 -171.8538404 -0.141206E-03 0.350E-02 0.08 1.0 T 6 -171.8538407 -0.312154E-06 0.194E-02 0.09 1.0 T 7 -171.8538518 -0.110665E-04 0.102E-02 0.08 1.0 T 8 -171.8538688 -0.170145E-04 0.499E-03 0.08 2.0 T 9 -171.8538723 -0.354773E-05 0.198E-03 0.08 5.0 T 10 -171.8538727 -0.355148E-06 0.731E-04 0.08 13.6 T 11 -171.8538726 0.337250E-07 0.757E-04 0.08 13.1 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.069 sec * total energy : -169.6394338 Eh change -0.1376926E-02 Eh gradient norm : 0.0094069 Eh/α predicted -0.1161780E-02 ( -15.63%) displ. norm : 0.6144236 α lambda -0.1426209E-02 maximum displ.: 0.2772102 α in ANC's #11, #13, #10, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -171.8580153 -0.171858E+03 0.109E-01 0.08 0.0 T 2 -171.8518198 0.619555E-02 0.213E-01 0.18 1.0 T 3 -171.8575441 -0.572427E-02 0.116E-01 0.07 1.0 T 4 -171.8584605 -0.916403E-03 0.624E-02 0.08 1.0 T 5 -171.8584670 -0.648797E-05 0.340E-02 0.08 1.0 T 6 -171.8584108 0.561765E-04 0.268E-02 0.09 1.0 T 7 -171.8585393 -0.128497E-03 0.743E-03 0.08 1.3 T 8 -171.8585434 -0.414776E-05 0.357E-03 0.09 2.8 T 9 -171.8585447 -0.126518E-05 0.151E-03 0.09 6.6 T 10 -171.8585448 -0.125710E-06 0.866E-04 0.09 11.5 T 11 -171.8585448 -0.157084E-07 0.468E-04 0.09 21.3 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.070 sec * total energy : -169.6406346 Eh change -0.1200783E-02 Eh gradient norm : 0.0094535 Eh/α predicted -0.9823192E-03 ( -18.19%) displ. norm : 0.6868578 α lambda -0.1476541E-02 maximum displ.: 0.3127948 α in ANC's #11, #13, #10, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -171.8623267 -0.171862E+03 0.118E-01 0.08 0.0 T 2 -171.8582109 0.411582E-02 0.177E-01 0.16 1.0 T 3 -171.8575293 0.681608E-03 0.198E-01 0.07 1.0 T 4 -171.8626175 -0.508825E-02 0.793E-02 0.10 1.0 T 5 -171.8626419 -0.244036E-04 0.332E-02 0.09 1.0 T 6 -171.8626030 0.389803E-04 0.289E-02 0.10 1.0 T 7 -171.8627268 -0.123841E-03 0.664E-03 0.09 1.5 T 8 -171.8627224 0.435280E-05 0.616E-03 0.09 1.6 T 9 -171.8627287 -0.628600E-05 0.161E-03 0.09 6.2 T 10 -171.8627289 -0.153406E-06 0.114E-03 0.09 8.8 T 11 -171.8627288 0.318390E-07 0.703E-04 0.09 14.2 T 12 -171.8627289 -0.400722E-07 0.191E-04 0.09 52.1 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.070 sec * total energy : -169.6419077 Eh change -0.1273183E-02 Eh gradient norm : 0.0076653 Eh/α predicted -0.1086567E-02 ( -14.66%) displ. norm : 0.7299283 α lambda -0.1492756E-02 maximum displ.: 0.3297419 α in ANC's #11, #13, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -171.8630610 -0.171863E+03 0.125E-01 0.09 0.0 T 2 -171.8616258 0.143523E-02 0.133E-01 0.13 1.0 T 3 -171.8535360 0.808979E-02 0.258E-01 0.07 1.0 T 4 -171.8630777 -0.954170E-02 0.927E-02 0.11 1.0 T 5 -171.8631991 -0.121405E-03 0.478E-02 0.10 1.0 T 6 -171.8632554 -0.563150E-04 0.346E-02 0.10 1.0 T 7 -171.8633976 -0.142160E-03 0.698E-03 0.09 1.4 T 8 -171.8633879 0.970072E-05 0.769E-03 0.10 1.3 T 9 -171.8633988 -0.109191E-04 0.214E-03 0.09 4.6 T 10 -171.8633990 -0.223494E-06 0.142E-03 0.09 7.0 T 11 -171.8633990 0.471677E-07 0.954E-04 0.09 10.4 T 12 -171.8633991 -0.883481E-07 0.237E-04 0.09 42.0 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.070 sec * total energy : -169.6431391 Eh change -0.1231374E-02 Eh gradient norm : 0.0105157 Eh/α predicted -0.1144045E-02 ( -7.09%) displ. norm : 0.6828390 α lambda -0.1428663E-02 maximum displ.: 0.2922250 α in ANC's #11, #10, #13, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -171.8651488 -0.171865E+03 0.121E-01 0.10 0.0 T 2 -171.8651750 -0.261450E-04 0.107E-01 0.10 1.0 T 3 -171.8652816 -0.106630E-03 0.793E-02 0.11 1.0 T 4 -171.8634438 0.183777E-02 0.107E-01 0.08 1.0 T 5 -171.8645590 -0.111521E-02 0.859E-02 0.12 1.0 T 6 -171.8652102 -0.651155E-03 0.361E-02 0.11 1.0 T 7 -171.8654743 -0.264100E-03 0.598E-03 0.10 1.7 T 8 -171.8654756 -0.127231E-05 0.341E-03 0.10 2.9 T 9 -171.8654759 -0.293480E-06 0.289E-03 0.10 3.4 T 10 -171.8654762 -0.386254E-06 0.117E-03 0.10 8.5 T 11 -171.8654763 -0.500374E-07 0.839E-04 0.10 11.9 T 12 -171.8654764 -0.551555E-07 0.308E-04 0.10 32.3 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.070 sec * total energy : -169.6440903 Eh change -0.9512218E-03 Eh gradient norm : 0.0112700 Eh/α predicted -0.1047417E-02 ( 10.11%) displ. norm : 0.5635266 α lambda -0.1093156E-02 maximum displ.: 0.2400701 α in ANC's #10, #11, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -171.8610296 -0.171861E+03 0.972E-02 0.10 0.0 T 2 -171.8607125 0.317092E-03 0.979E-02 0.11 1.0 T 3 -171.8607341 -0.215406E-04 0.105E-01 0.09 1.0 T 4 -171.8605706 0.163454E-03 0.824E-02 0.13 1.0 T 5 -171.8605474 0.231923E-04 0.640E-02 0.09 1.0 T 6 -171.8611724 -0.624932E-03 0.308E-02 0.11 1.0 T 7 -171.8613030 -0.130599E-03 0.519E-03 0.10 1.9 T 8 -171.8613058 -0.285528E-05 0.295E-03 0.10 3.4 T 9 -171.8613055 0.304503E-06 0.229E-03 0.10 4.3 T 10 -171.8613058 -0.304091E-06 0.149E-03 0.10 6.7 T 11 -171.8613061 -0.276335E-06 0.500E-04 0.10 19.9 T 12 -171.8613061 -0.141112E-07 0.164E-04 0.10 60.7 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.070 sec * total energy : -169.6447523 Eh change -0.6619441E-03 Eh gradient norm : 0.0121337 Eh/α predicted -0.7201519E-03 ( 8.79%) displ. norm : 0.3579846 α lambda -0.7387975E-03 maximum displ.: 0.1362309 α in ANC's #4, #10, #17, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -171.8634184 -0.171863E+03 0.572E-02 0.10 0.0 T 2 -171.8628639 0.554515E-03 0.102E-01 0.12 1.0 T 3 -171.8632523 -0.388351E-03 0.561E-02 0.09 1.0 T 4 -171.8630848 0.167494E-03 0.622E-02 0.12 1.0 T 5 -171.8634462 -0.361478E-03 0.209E-02 0.10 1.0 T 6 -171.8634361 0.101583E-04 0.215E-02 0.11 1.0 T 7 -171.8635190 -0.828697E-04 0.259E-03 0.10 3.8 T 8 -171.8635194 -0.423289E-06 0.192E-03 0.10 5.2 T 9 -171.8635195 -0.121052E-06 0.854E-04 0.10 11.7 T 10 -171.8635195 -0.327724E-07 0.398E-04 0.10 25.0 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.070 sec * total energy : -169.6453104 Eh change -0.5581560E-03 Eh gradient norm : 0.0084927 Eh/α predicted -0.4167424E-03 ( -25.34%) displ. norm : 0.4659340 α lambda -0.7236870E-03 maximum displ.: 0.1892371 α in ANC's #10, #4, #17, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -171.8607528 -0.171861E+03 0.749E-02 0.11 0.0 T 2 -171.8607094 0.434084E-04 0.541E-02 0.11 1.0 T 3 -171.8605349 0.174503E-03 0.727E-02 0.10 1.0 T 4 -171.8606369 -0.102075E-03 0.653E-02 0.12 1.0 T 5 -171.8606228 0.140872E-04 0.388E-02 0.10 1.0 T 6 -171.8607653 -0.142415E-03 0.216E-02 0.11 1.0 T 7 -171.8608383 -0.730484E-04 0.319E-03 0.10 3.1 T 8 -171.8608380 0.347383E-06 0.258E-03 0.10 3.8 T 9 -171.8608385 -0.553672E-06 0.155E-03 0.10 6.4 T 10 -171.8608386 -0.724939E-07 0.752E-04 0.10 13.2 T 11 -171.8608387 -0.828735E-07 0.370E-04 0.10 26.9 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.070 sec * total energy : -169.6458489 Eh change -0.5384562E-03 Eh gradient norm : 0.0071580 Eh/α predicted -0.4404002E-03 ( -18.21%) displ. norm : 0.4826329 α lambda -0.6234128E-03 maximum displ.: 0.1948508 α in ANC's #4, #10, #17, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -171.8628883 -0.171863E+03 0.937E-02 0.09 0.0 T 2 -171.8586921 0.419612E-02 0.249E-01 0.19 1.0 T 3 -171.8632708 -0.457867E-02 0.386E-02 0.11 1.0 T 4 -171.8626573 0.613495E-03 0.650E-02 0.09 1.0 T 5 -171.8630089 -0.351606E-03 0.406E-02 0.12 1.0 T 6 -171.8632628 -0.253897E-03 0.129E-02 0.10 1.0 T 7 -171.8632818 -0.189492E-04 0.466E-03 0.11 2.1 T 8 -171.8632843 -0.250111E-05 0.203E-03 0.11 4.9 T 9 -171.8632845 -0.248902E-06 0.148E-03 0.11 6.7 T 10 -171.8632847 -0.148098E-06 0.624E-04 0.11 15.9 T 11 -171.8632847 -0.131535E-07 0.345E-04 0.11 28.8 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.070 sec * total energy : -169.6463131 Eh change -0.4642328E-03 Eh gradient norm : 0.0101619 Eh/α predicted -0.3843150E-03 ( -17.22%) displ. norm : 0.5100564 α lambda -0.6138255E-03 maximum displ.: 0.2164880 α in ANC's #4, #10, #17, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -171.8616506 -0.171862E+03 0.810E-02 0.10 0.0 T 2 -171.8608642 0.786486E-03 0.110E-01 0.13 1.0 T 3 -171.8605859 0.278226E-03 0.114E-01 0.09 1.0 T 4 -171.8614462 -0.860254E-03 0.756E-02 0.12 1.0 T 5 -171.8614585 -0.122937E-04 0.433E-02 0.10 1.0 T 6 -171.8617177 -0.259242E-03 0.146E-02 0.11 1.0 T 7 -171.8617424 -0.247209E-04 0.359E-03 0.11 2.8 T 8 -171.8617434 -0.991149E-06 0.215E-03 0.11 4.6 T 9 -171.8617438 -0.332022E-06 0.138E-03 0.11 7.2 T 10 -171.8617438 -0.684485E-07 0.764E-04 0.11 13.0 T 11 -171.8617439 -0.772978E-07 0.466E-04 0.11 21.4 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.070 sec * total energy : -169.6468040 Eh change -0.4908929E-03 Eh gradient norm : 0.0085804 Eh/α predicted -0.3867655E-03 ( -21.21%) displ. norm : 0.5473420 α lambda -0.6550411E-03 maximum displ.: 0.2383388 α in ANC's #4, #10, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -171.8634675 -0.171863E+03 0.884E-02 0.10 0.0 T 2 -171.8618813 0.158615E-02 0.147E-01 0.15 1.0 T 3 -171.8629255 -0.104418E-02 0.954E-02 0.09 1.0 T 4 -171.8634180 -0.492511E-03 0.700E-02 0.12 1.0 T 5 -171.8633525 0.655100E-04 0.394E-02 0.10 1.0 T 6 -171.8635589 -0.206441E-03 0.157E-02 0.11 1.0 T 7 -171.8635913 -0.323679E-04 0.424E-03 0.11 2.3 T 8 -171.8635930 -0.170487E-05 0.186E-03 0.11 5.4 T 9 -171.8635930 0.359287E-08 0.993E-04 0.11 10.0 T 10 -171.8635930 -0.129014E-07 0.542E-04 0.11 18.4 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6473121 Eh change -0.5080325E-03 Eh gradient norm : 0.0070516 Eh/α predicted -0.4256474E-03 ( -16.22%) displ. norm : 0.5639730 α lambda -0.5494386E-03 maximum displ.: 0.2503865 α in ANC's #4, #10, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -171.8612669 -0.171861E+03 0.873E-02 0.10 0.0 T 2 -171.8597878 0.147906E-02 0.135E-01 0.15 1.0 T 3 -171.8604742 -0.686360E-03 0.109E-01 0.09 1.0 T 4 -171.8613246 -0.850399E-03 0.621E-02 0.11 1.0 T 5 -171.8612651 0.595276E-04 0.302E-02 0.10 1.0 T 6 -171.8613462 -0.810889E-04 0.194E-02 0.12 1.0 T 7 -171.8613887 -0.425594E-04 0.513E-03 0.11 1.9 T 8 -171.8613918 -0.308294E-05 0.200E-03 0.11 5.0 T 9 -171.8613918 0.195920E-07 0.159E-03 0.11 6.3 T 10 -171.8613919 -0.160495E-06 0.796E-04 0.11 12.5 T 11 -171.8613920 -0.690470E-07 0.445E-04 0.11 22.4 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.070 sec * total energy : -169.6477283 Eh change -0.4162195E-03 Eh gradient norm : 0.0083907 Eh/α predicted -0.3621029E-03 ( -13.00%) displ. norm : 0.5448240 α lambda -0.6083339E-03 maximum displ.: 0.2422127 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -171.8663008 -0.171866E+03 0.856E-02 0.11 0.0 T 2 -171.8662869 0.139203E-04 0.823E-02 0.11 1.0 T 3 -171.8663069 -0.199552E-04 0.578E-02 0.11 1.0 T 4 -171.8662425 0.643231E-04 0.584E-02 0.12 1.0 T 5 -171.8662507 -0.817847E-05 0.258E-02 0.10 1.0 T 6 -171.8662899 -0.391503E-04 0.180E-02 0.11 1.0 T 7 -171.8663283 -0.384203E-04 0.396E-03 0.11 2.5 T 8 -171.8663293 -0.958341E-06 0.202E-03 0.11 4.9 T 9 -171.8663294 -0.128992E-06 0.821E-04 0.11 12.1 T 10 -171.8663294 0.477428E-09 0.677E-04 0.11 14.7 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.070 sec * total energy : -169.6481284 Eh change -0.4001637E-03 Eh gradient norm : 0.0115133 Eh/α predicted -0.3944564E-03 ( -1.43%) displ. norm : 0.5197618 α lambda -0.5471735E-03 maximum displ.: 0.2387216 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -171.8643643 -0.171864E+03 0.790E-02 0.10 0.0 T 2 -171.8627846 0.157970E-02 0.142E-01 0.15 1.0 T 3 -171.8641915 -0.140689E-02 0.750E-02 0.10 1.0 T 4 -171.8644531 -0.261603E-03 0.594E-02 0.11 1.0 T 5 -171.8644559 -0.286839E-05 0.198E-02 0.10 1.0 T 6 -171.8644504 0.551469E-05 0.185E-02 0.12 1.0 T 7 -171.8645095 -0.590971E-04 0.293E-03 0.11 3.4 T 8 -171.8645099 -0.435734E-06 0.180E-03 0.11 5.5 T 9 -171.8645101 -0.162046E-06 0.122E-03 0.11 8.2 T 10 -171.8645102 -0.520694E-07 0.532E-04 0.11 18.7 T 11 -171.8645102 -0.440917E-08 0.344E-04 0.11 28.9 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.070 sec * total energy : -169.6485906 Eh change -0.4621852E-03 Eh gradient norm : 0.0102655 Eh/α predicted -0.3475019E-03 ( -24.81%) displ. norm : 0.5757266 α lambda -0.7294485E-03 maximum displ.: 0.2561508 α in ANC's #4, #5, #9, ... * RMSD in coord.: 0.7024120 α energy gain -0.3842731E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9152188708671960E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010038 0.010095 0.010140 0.010274 0.010436 0.010535 0.010669 0.010769 0.010939 0.011180 0.011312 Highest eigenvalues 2.251186 2.253532 2.348768 2.352698 2.370705 2.427033 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -171.8652527 -0.171865E+03 0.892E-02 0.11 0.0 T 2 -171.8649564 0.296346E-03 0.101E-01 0.13 1.0 T 3 -171.8642254 0.730966E-03 0.112E-01 0.09 1.0 T 4 -171.8646225 -0.397062E-03 0.109E-01 0.14 1.0 T 5 -171.8652779 -0.655377E-03 0.182E-02 0.11 1.0 T 6 -171.8653086 -0.307277E-04 0.117E-02 0.11 1.0 T 7 -171.8653073 0.127223E-05 0.653E-03 0.11 1.5 T 8 -171.8653124 -0.506443E-05 0.204E-03 0.11 4.9 T 9 -171.8653127 -0.313296E-06 0.977E-04 0.11 10.2 T 10 -171.8653127 -0.136970E-07 0.397E-04 0.11 25.1 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.070 sec * total energy : -169.6491633 Eh change -0.5726665E-03 Eh gradient norm : 0.0090275 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0960253 α lambda -0.2212698E-03 maximum displ.: 0.0441585 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -171.8657410 -0.171866E+03 0.281E-02 0.11 0.0 T 2 -171.8657157 0.253247E-04 0.426E-02 0.11 1.0 T 3 -171.8657410 -0.252981E-04 0.187E-02 0.11 1.0 T 4 -171.8656658 0.752064E-04 0.306E-02 0.12 1.0 T 5 -171.8657160 -0.501656E-04 0.165E-02 0.10 1.0 T 6 -171.8657505 -0.345431E-04 0.417E-03 0.11 2.4 T 7 -171.8657506 -0.853819E-07 0.198E-03 0.11 5.0 T 8 -171.8657511 -0.485007E-06 0.973E-04 0.11 10.2 T 9 -171.8657511 -0.529758E-07 0.499E-04 0.11 19.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6493345 Eh change -0.1712475E-03 Eh gradient norm : 0.0037616 Eh/α predicted -0.1116558E-03 ( -34.80%) displ. norm : 0.2507885 α lambda -0.3256542E-03 maximum displ.: 0.1187241 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -171.8660636 -0.171866E+03 0.515E-02 0.11 0.0 T 2 -171.8658667 0.196873E-03 0.549E-02 0.10 1.0 T 3 -171.8655312 0.335509E-03 0.765E-02 0.13 1.0 T 4 -171.8660101 -0.478878E-03 0.447E-02 0.11 1.0 T 5 -171.8660502 -0.401121E-04 0.153E-02 0.10 1.0 T 6 -171.8660752 -0.249981E-04 0.104E-02 0.11 1.0 T 7 -171.8660849 -0.965534E-05 0.330E-03 0.11 3.0 T 8 -171.8660861 -0.127185E-05 0.186E-03 0.11 5.4 T 9 -171.8660866 -0.431278E-06 0.698E-04 0.11 14.2 T 10 -171.8660866 0.330712E-08 0.478E-04 0.11 20.8 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.070 sec * total energy : -169.6495504 Eh change -0.2159006E-03 Eh gradient norm : 0.0062309 Eh/α predicted -0.1730769E-03 ( -19.83%) displ. norm : 0.2946990 α lambda -0.2520430E-03 maximum displ.: 0.1402866 α in ANC's #5, #4, #10, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -171.8655938 -0.171866E+03 0.590E-02 0.11 0.0 T 2 -171.8651388 0.455045E-03 0.636E-02 0.09 1.0 T 3 -171.8646218 0.516975E-03 0.944E-02 0.15 1.0 T 4 -171.8655215 -0.899716E-03 0.448E-02 0.12 1.0 T 5 -171.8655998 -0.783238E-04 0.188E-02 0.11 1.0 T 6 -171.8656350 -0.351281E-04 0.924E-03 0.11 1.1 T 7 -171.8656352 -0.229507E-06 0.403E-03 0.11 2.5 T 8 -171.8656374 -0.220028E-05 0.170E-03 0.11 5.8 T 9 -171.8656374 0.238327E-07 0.956E-04 0.11 10.4 T 10 -171.8656374 -0.515335E-07 0.452E-04 0.11 22.0 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.070 sec * total energy : -169.6497417 Eh change -0.1912830E-03 Eh gradient norm : 0.0089885 Eh/α predicted -0.1369824E-03 ( -28.39%) displ. norm : 0.4335060 α lambda -0.3405331E-03 maximum displ.: 0.2042814 α in ANC's #5, #4, #10, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -171.8645015 -0.171865E+03 0.797E-02 0.12 0.0 T 2 -171.8620863 0.241514E-02 0.154E-01 0.08 1.0 T 3 -171.8639774 -0.189110E-02 0.923E-02 0.14 1.0 T 4 -171.8643038 -0.326426E-03 0.674E-02 0.13 1.0 T 5 -171.8645811 -0.277242E-03 0.155E-02 0.11 1.0 T 6 -171.8645157 0.654191E-04 0.221E-02 0.12 1.0 T 7 -171.8645910 -0.752975E-04 0.637E-03 0.11 1.6 T 8 -171.8645961 -0.511973E-05 0.191E-03 0.11 5.2 T 9 -171.8645961 -0.308279E-07 0.958E-04 0.11 10.4 T 10 -171.8645961 -0.611979E-08 0.460E-04 0.11 21.6 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.070 sec * total energy : -169.6500319 Eh change -0.2901930E-03 Eh gradient norm : 0.0089832 Eh/α predicted -0.2023424E-03 ( -30.27%) displ. norm : 0.5528118 α lambda -0.4536233E-03 maximum displ.: 0.2631354 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -171.8635270 -0.171864E+03 0.103E-01 0.13 0.0 T 2 -171.8568389 0.668813E-02 0.253E-01 0.07 1.0 T 3 -171.8631210 -0.628211E-02 0.102E-01 0.14 1.0 T 4 -171.8632778 -0.156781E-03 0.848E-02 0.13 1.0 T 5 -171.8637030 -0.425219E-03 0.249E-02 0.11 1.0 T 6 -171.8636251 0.779043E-04 0.281E-02 0.12 1.0 T 7 -171.8637242 -0.990835E-04 0.939E-03 0.11 1.1 T 8 -171.8637351 -0.109887E-04 0.243E-03 0.11 4.1 T 9 -171.8637348 0.359442E-06 0.200E-03 0.11 5.0 T 10 -171.8637352 -0.408553E-06 0.550E-04 0.11 18.1 T 11 -171.8637352 -0.182223E-07 0.417E-04 0.11 23.9 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.070 sec * total energy : -169.6504008 Eh change -0.3689093E-03 Eh gradient norm : 0.0068365 Eh/α predicted -0.2961264E-03 ( -19.73%) displ. norm : 0.5531866 α lambda -0.3977875E-03 maximum displ.: 0.2699988 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -171.8634670 -0.171863E+03 0.105E-01 0.13 0.0 T 2 -171.8551336 0.833341E-02 0.287E-01 0.06 1.0 T 3 -171.8631406 -0.800703E-02 0.100E-01 0.14 1.0 T 4 -171.8633798 -0.239171E-03 0.804E-02 0.13 1.0 T 5 -171.8636777 -0.297930E-03 0.329E-02 0.11 1.0 T 6 -171.8636718 0.596655E-05 0.212E-02 0.12 1.0 T 7 -171.8637029 -0.311672E-04 0.924E-03 0.12 1.1 T 8 -171.8637145 -0.115460E-04 0.247E-03 0.11 4.0 T 9 -171.8637141 0.386308E-06 0.208E-03 0.11 4.8 T 10 -171.8637146 -0.501398E-06 0.660E-04 0.11 15.1 T 11 -171.8637146 -0.196882E-07 0.482E-04 0.11 20.6 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.070 sec * total energy : -169.6507246 Eh change -0.3237657E-03 Eh gradient norm : 0.0069233 Eh/α predicted -0.2597600E-03 ( -19.77%) displ. norm : 0.5528515 α lambda -0.3755654E-03 maximum displ.: 0.2776783 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -171.8644422 -0.171864E+03 0.101E-01 0.13 0.0 T 2 -171.8568422 0.759998E-02 0.267E-01 0.06 1.0 T 3 -171.8641805 -0.733830E-02 0.993E-02 0.14 1.0 T 4 -171.8641343 0.461468E-04 0.856E-02 0.14 1.0 T 5 -171.8646487 -0.514363E-03 0.463E-02 0.12 1.0 T 6 -171.8646567 -0.798654E-05 0.191E-02 0.12 1.0 T 7 -171.8646752 -0.185172E-04 0.922E-03 0.12 1.1 T 8 -171.8646861 -0.109276E-04 0.257E-03 0.11 3.9 T 9 -171.8646857 0.465160E-06 0.227E-03 0.11 4.4 T 10 -171.8646862 -0.543805E-06 0.692E-04 0.11 14.4 T 11 -171.8646862 -0.236331E-07 0.552E-04 0.11 18.0 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.070 sec * total energy : -169.6510403 Eh change -0.3156683E-03 Eh gradient norm : 0.0071090 Eh/α predicted -0.2451884E-03 ( -22.33%) displ. norm : 0.6008145 α lambda -0.4060666E-03 maximum displ.: 0.3083317 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -171.8655675 -0.171866E+03 0.104E-01 0.13 0.0 T 2 -171.8590943 0.647323E-02 0.242E-01 0.06 1.0 T 3 -171.8651469 -0.605262E-02 0.112E-01 0.15 1.0 T 4 -171.8650774 0.695246E-04 0.973E-02 0.15 1.0 T 5 -171.8657670 -0.689674E-03 0.503E-02 0.12 1.0 T 6 -171.8657922 -0.251680E-04 0.204E-02 0.12 1.0 T 7 -171.8658097 -0.174540E-04 0.106E-02 0.12 1.0 T 8 -171.8658235 -0.138596E-04 0.296E-03 0.11 3.4 T 9 -171.8658233 0.173685E-06 0.229E-03 0.11 4.3 T 10 -171.8658237 -0.402690E-06 0.818E-04 0.11 12.2 T 11 -171.8658237 0.143828E-07 0.752E-04 0.11 13.2 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.070 sec * total energy : -169.6513855 Eh change -0.3452520E-03 Eh gradient norm : 0.0062344 Eh/α predicted -0.2763457E-03 ( -19.96%) displ. norm : 0.6446760 α lambda -0.3996187E-03 maximum displ.: 0.3317821 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -171.8655174 -0.171866E+03 0.102E-01 0.13 0.0 T 2 -171.8626408 0.287656E-02 0.157E-01 0.07 1.0 T 3 -171.8647058 -0.206503E-02 0.126E-01 0.16 1.0 T 4 -171.8649427 -0.236833E-03 0.996E-02 0.15 1.0 T 5 -171.8656097 -0.667043E-03 0.498E-02 0.13 1.0 T 6 -171.8656934 -0.836934E-04 0.191E-02 0.12 1.0 T 7 -171.8657096 -0.161939E-04 0.900E-03 0.12 1.1 T 8 -171.8657194 -0.978260E-05 0.272E-03 0.12 3.7 T 9 -171.8657195 -0.766484E-07 0.192E-03 0.12 5.2 T 10 -171.8657196 -0.120631E-06 0.932E-04 0.11 10.7 T 11 -171.8657196 -0.895000E-10 0.791E-04 0.12 12.6 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.070 sec * total energy : -169.6517153 Eh change -0.3297740E-03 Eh gradient norm : 0.0056388 Eh/α predicted -0.2828624E-03 ( -14.23%) displ. norm : 0.6057896 α lambda -0.3389543E-03 maximum displ.: 0.3087190 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -171.8671118 -0.171867E+03 0.883E-02 0.13 0.0 T 2 -171.8658231 0.128866E-02 0.111E-01 0.08 1.0 T 3 -171.8664853 -0.662143E-03 0.103E-01 0.16 1.0 T 4 -171.8668244 -0.339197E-03 0.882E-02 0.13 1.0 T 5 -171.8672157 -0.391255E-03 0.402E-02 0.12 1.0 T 6 -171.8672625 -0.467631E-04 0.114E-02 0.12 1.0 T 7 -171.8672651 -0.267123E-05 0.529E-03 0.12 1.9 T 8 -171.8672688 -0.369017E-05 0.240E-03 0.12 4.1 T 9 -171.8672690 -0.167704E-06 0.138E-03 0.12 7.2 T 10 -171.8672690 -0.320424E-07 0.733E-04 0.12 13.6 T 11 -171.8672691 -0.375597E-07 0.539E-04 0.12 18.5 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.070 sec * total energy : -169.6519819 Eh change -0.2666517E-03 Eh gradient norm : 0.0056266 Eh/α predicted -0.2316755E-03 ( -13.12%) displ. norm : 0.5770313 α lambda -0.2489191E-03 maximum displ.: 0.2881947 α in ANC's #5, #4, #9, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -171.8644119 -0.171864E+03 0.808E-02 0.12 0.0 T 2 -171.8641300 0.281846E-03 0.700E-02 0.10 1.0 T 3 -171.8639083 0.221768E-03 0.826E-02 0.15 1.0 T 4 -171.8643266 -0.418332E-03 0.697E-02 0.11 1.0 T 5 -171.8644371 -0.110542E-03 0.375E-02 0.12 1.0 T 6 -171.8644911 -0.539331E-04 0.813E-03 0.12 1.2 T 7 -171.8644920 -0.930596E-06 0.320E-03 0.12 3.1 T 8 -171.8644930 -0.102323E-05 0.207E-03 0.12 4.8 T 9 -171.8644933 -0.279764E-06 0.109E-03 0.12 9.1 T 10 -171.8644933 -0.310337E-07 0.508E-04 0.12 19.6 T 11 -171.8644933 -0.173451E-07 0.423E-04 0.12 23.5 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.070 sec * total energy : -169.6521671 Eh change -0.1851714E-03 Eh gradient norm : 0.0047950 Eh/α predicted -0.1659090E-03 ( -10.40%) displ. norm : 0.4476744 α lambda -0.2578761E-03 maximum displ.: 0.1854508 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -171.8739245 -0.171874E+03 0.583E-02 0.13 0.0 T 2 -171.8733744 0.550090E-03 0.729E-02 0.09 1.0 T 3 -171.8736134 -0.238908E-03 0.759E-02 0.15 1.0 T 4 -171.8738501 -0.236698E-03 0.410E-02 0.13 1.0 T 5 -171.8739650 -0.114966E-03 0.286E-02 0.11 1.0 T 6 -171.8739887 -0.236794E-04 0.833E-03 0.12 1.2 T 7 -171.8739907 -0.201669E-05 0.259E-03 0.12 3.8 T 8 -171.8739915 -0.809067E-06 0.166E-03 0.12 6.0 T 9 -171.8739916 -0.976075E-07 0.847E-04 0.12 11.7 T 10 -171.8739916 0.646588E-08 0.647E-04 0.12 15.4 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.070 sec * total energy : -169.6522768 Eh change -0.1096735E-03 Eh gradient norm : 0.0067850 Eh/α predicted -0.1547848E-03 ( 41.13%) displ. norm : 0.3511421 α lambda -0.1809914E-03 maximum displ.: 0.1588378 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -171.8675944 -0.171868E+03 0.505E-02 0.12 0.0 T 2 -171.8675499 0.445257E-04 0.432E-02 0.11 1.0 T 3 -171.8674328 0.117035E-03 0.596E-02 0.14 1.0 T 4 -171.8675666 -0.133753E-03 0.424E-02 0.11 1.0 T 5 -171.8676066 -0.400488E-04 0.158E-02 0.12 1.0 T 6 -171.8676128 -0.613360E-05 0.739E-03 0.12 1.3 T 7 -171.8676146 -0.187652E-05 0.130E-03 0.12 7.7 T 8 -171.8676146 0.104993E-07 0.986E-04 0.12 10.1 T 9 -171.8676147 -0.485012E-07 0.665E-04 0.12 15.0 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.070 sec * total energy : -169.6523998 Eh change -0.1230272E-03 Eh gradient norm : 0.0038419 Eh/α predicted -0.1016587E-03 ( -17.37%) displ. norm : 0.2013839 α lambda -0.1130929E-03 maximum displ.: 0.1068370 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -171.8659739 -0.171866E+03 0.285E-02 0.12 0.0 T 2 -171.8657573 0.216593E-03 0.548E-02 0.10 1.0 T 3 -171.8659747 -0.217386E-03 0.264E-02 0.12 1.0 T 4 -171.8659586 0.160355E-04 0.217E-02 0.12 1.0 T 5 -171.8659845 -0.258859E-04 0.892E-03 0.12 1.1 T 6 -171.8659895 -0.502908E-05 0.363E-03 0.12 2.7 T 7 -171.8659896 -0.535222E-07 0.751E-04 0.12 13.3 T 8 -171.8659896 0.632082E-08 0.742E-04 0.12 13.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6524928 Eh change -0.9301785E-04 Eh gradient norm : 0.0032487 Eh/α predicted -0.5884408E-04 ( -36.74%) displ. norm : 0.2716859 α lambda -0.1651521E-03 maximum displ.: 0.1590880 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -171.8656390 -0.171866E+03 0.439E-02 0.13 0.0 T 2 -171.8651298 0.509182E-03 0.812E-02 0.09 1.0 T 3 -171.8656335 -0.503684E-03 0.405E-02 0.13 1.0 T 4 -171.8655478 0.856274E-04 0.372E-02 0.13 1.0 T 5 -171.8656575 -0.109651E-03 0.152E-02 0.12 1.0 T 6 -171.8656685 -0.109938E-04 0.505E-03 0.12 2.0 T 7 -171.8656700 -0.147200E-05 0.112E-03 0.12 8.9 T 8 -171.8656699 0.696297E-07 0.113E-03 0.12 8.8 T 9 -171.8656700 -0.749053E-07 0.464E-04 0.12 21.4 T 10 -171.8656700 -0.186333E-07 0.221E-04 0.12 45.0 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6526252 Eh change -0.1323750E-03 Eh gradient norm : 0.0038153 Eh/α predicted -0.8867329E-04 ( -33.01%) displ. norm : 0.3596896 α lambda -0.1689108E-03 maximum displ.: 0.2098541 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -171.8653238 -0.171865E+03 0.567E-02 0.13 0.0 T 2 -171.8649921 0.331698E-03 0.588E-02 0.10 1.0 T 3 -171.8648767 0.115419E-03 0.875E-02 0.16 1.0 T 4 -171.8651176 -0.240920E-03 0.426E-02 0.15 1.0 T 5 -171.8653290 -0.211316E-03 0.287E-02 0.12 1.0 T 6 -171.8653478 -0.188864E-04 0.859E-03 0.12 1.2 T 7 -171.8653522 -0.437551E-05 0.265E-03 0.12 3.8 T 8 -171.8653531 -0.844911E-06 0.131E-03 0.12 7.6 T 9 -171.8653531 -0.848756E-07 0.663E-04 0.12 15.0 T 10 -171.8653531 0.723946E-08 0.596E-04 0.12 16.7 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.070 sec * total energy : -169.6527669 Eh change -0.1417390E-03 Eh gradient norm : 0.0045002 Eh/α predicted -0.9538218E-04 ( -32.71%) displ. norm : 0.4275657 α lambda -0.1866281E-03 maximum displ.: 0.2487948 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -171.8650079 -0.171865E+03 0.671E-02 0.13 0.0 T 2 -171.8645340 0.473889E-03 0.683E-02 0.09 1.0 T 3 -171.8645008 0.332386E-04 0.895E-02 0.16 1.0 T 4 -171.8647785 -0.277727E-03 0.554E-02 0.15 1.0 T 5 -171.8649975 -0.218973E-03 0.381E-02 0.13 1.0 T 6 -171.8650496 -0.520857E-04 0.986E-03 0.12 1.0 T 7 -171.8650554 -0.584876E-05 0.346E-03 0.12 2.9 T 8 -171.8650570 -0.160036E-05 0.162E-03 0.12 6.2 T 9 -171.8650571 -0.675638E-07 0.923E-04 0.12 10.8 T 10 -171.8650571 -0.152081E-07 0.628E-04 0.12 15.9 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6529285 Eh change -0.1615617E-03 Eh gradient norm : 0.0044744 Eh/α predicted -0.1103787E-03 ( -31.68%) displ. norm : 0.4935911 α lambda -0.2216619E-03 maximum displ.: 0.2910735 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -171.8649021 -0.171865E+03 0.766E-02 0.14 0.0 T 2 -171.8642520 0.650168E-03 0.788E-02 0.09 1.0 T 3 -171.8644519 -0.199902E-03 0.826E-02 0.17 1.0 T 4 -171.8647363 -0.284406E-03 0.697E-02 0.14 1.0 T 5 -171.8648932 -0.156962E-03 0.411E-02 0.14 1.0 T 6 -171.8649791 -0.858364E-04 0.906E-03 0.13 1.1 T 7 -171.8649834 -0.431544E-05 0.362E-03 0.13 2.8 T 8 -171.8649853 -0.190894E-05 0.184E-03 0.12 5.4 T 9 -171.8649854 -0.797040E-07 0.918E-04 0.12 10.8 T 10 -171.8649854 -0.649453E-08 0.608E-04 0.12 16.4 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.070 sec * total energy : -169.6531214 Eh change -0.1928640E-03 Eh gradient norm : 0.0039644 Eh/α predicted -0.1378364E-03 ( -28.53%) displ. norm : 0.5532217 α lambda -0.2531056E-03 maximum displ.: 0.3292946 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -171.8649802 -0.171865E+03 0.830E-02 0.14 0.0 T 2 -171.8641172 0.863004E-03 0.886E-02 0.09 1.0 T 3 -171.8646086 -0.491355E-03 0.812E-02 0.17 1.0 T 4 -171.8647427 -0.134136E-03 0.804E-02 0.14 1.0 T 5 -171.8649855 -0.242805E-03 0.441E-02 0.15 1.0 T 6 -171.8650907 -0.105191E-03 0.107E-02 0.13 1.0 T 7 -171.8650982 -0.750551E-05 0.401E-03 0.13 2.5 T 8 -171.8651002 -0.201040E-05 0.271E-03 0.13 3.7 T 9 -171.8651005 -0.332828E-06 0.109E-03 0.13 9.1 T 10 -171.8651005 -0.291098E-08 0.659E-04 0.13 15.1 T 11 -171.8651006 -0.115579E-07 0.278E-04 0.13 35.8 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.070 sec * total energy : -169.6533391 Eh change -0.2177131E-03 Eh gradient norm : 0.0039397 Eh/α predicted -0.1652904E-03 ( -24.08%) displ. norm : 0.5988861 α lambda -0.2658810E-03 maximum displ.: 0.3610053 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -171.8654321 -0.171865E+03 0.852E-02 0.15 0.0 T 2 -171.8644761 0.956048E-03 0.910E-02 0.09 1.0 T 3 -171.8650892 -0.613102E-03 0.802E-02 0.18 1.0 T 4 -171.8652020 -0.112791E-03 0.785E-02 0.15 1.0 T 5 -171.8654534 -0.251371E-03 0.455E-02 0.15 1.0 T 6 -171.8655588 -0.105455E-03 0.117E-02 0.14 1.0 T 7 -171.8655677 -0.886846E-05 0.462E-03 0.13 2.2 T 8 -171.8655699 -0.222884E-05 0.312E-03 0.13 3.2 T 9 -171.8655705 -0.642607E-06 0.122E-03 0.13 8.1 T 10 -171.8655706 -0.107454E-07 0.762E-04 0.13 13.1 T 11 -171.8655706 -0.348138E-08 0.282E-04 0.13 35.3 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.070 sec * total energy : -169.6535645 Eh change -0.2254299E-03 Eh gradient norm : 0.0046616 Eh/α predicted -0.1806271E-03 ( -19.87%) displ. norm : 0.6138254 α lambda -0.2556279E-03 maximum displ.: 0.3711081 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -171.8658508 -0.171866E+03 0.815E-02 0.16 0.0 T 2 -171.8650917 0.759123E-03 0.821E-02 0.10 1.0 T 3 -171.8654734 -0.381711E-03 0.840E-02 0.19 1.0 T 4 -171.8655505 -0.771294E-04 0.695E-02 0.17 1.0 T 5 -171.8658373 -0.286771E-03 0.481E-02 0.16 1.0 T 6 -171.8659446 -0.107317E-03 0.137E-02 0.14 1.0 T 7 -171.8659569 -0.122618E-04 0.675E-03 0.14 1.5 T 8 -171.8659607 -0.377603E-05 0.311E-03 0.14 3.2 T 9 -171.8659613 -0.673509E-06 0.112E-03 0.14 8.9 T 10 -171.8659613 0.184556E-07 0.968E-04 0.14 10.3 T 11 -171.8659614 -0.515925E-07 0.340E-04 0.14 29.3 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.070 sec * total energy : -169.6537838 Eh change -0.2192585E-03 Eh gradient norm : 0.0050151 Eh/α predicted -0.1759758E-03 ( -19.74%) displ. norm : 0.6254222 α lambda -0.2586421E-03 maximum displ.: 0.3841805 α in ANC's #1, #3, #8, ... * RMSD in coord.: 0.7971297 α energy gain -0.5193143E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8884895468415099E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010083 0.010148 0.010288 0.010474 0.010511 0.010629 0.010742 0.010936 0.011029 0.011354 0.011489 Highest eigenvalues 2.253742 2.253854 2.323563 2.339262 2.376753 2.419240 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -171.8672543 -0.171867E+03 0.779E-02 0.16 0.0 T 2 -171.8663579 0.896479E-03 0.101E-01 0.10 1.0 T 3 -171.8670807 -0.722856E-03 0.903E-02 0.17 1.0 T 4 -171.8669503 0.130474E-03 0.584E-02 0.19 1.0 T 5 -171.8672259 -0.275616E-03 0.483E-02 0.16 1.0 T 6 -171.8673428 -0.116977E-03 0.142E-02 0.15 1.0 T 7 -171.8673535 -0.106587E-04 0.928E-03 0.15 1.1 T 8 -171.8673579 -0.443188E-05 0.424E-03 0.14 2.3 T 9 -171.8673595 -0.153362E-05 0.152E-03 0.14 6.5 T 10 -171.8673595 -0.725116E-07 0.927E-04 0.14 10.7 T 11 -171.8673596 -0.168813E-07 0.404E-04 0.14 24.6 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.070 sec * total energy : -169.6540044 Eh change -0.2205898E-03 Eh gradient norm : 0.0047688 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0555759 α lambda -0.4820398E-04 maximum displ.: 0.0264316 α in ANC's #2, #1, #12, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -171.8689007 -0.171869E+03 0.131E-02 0.14 0.0 T 2 -171.8688052 0.954269E-04 0.403E-02 0.13 1.0 T 3 -171.8689067 -0.101490E-03 0.690E-03 0.14 1.4 T 4 -171.8689003 0.641488E-05 0.924E-03 0.14 1.1 T 5 -171.8689078 -0.748016E-05 0.500E-03 0.14 2.0 T 6 -171.8689083 -0.511759E-06 0.772E-04 0.14 12.9 T 7 -171.8689083 -0.228075E-07 0.410E-04 0.14 24.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.070 sec * total energy : -169.6540600 Eh change -0.5565337E-04 Eh gradient norm : 0.0027527 Eh/α predicted -0.3359078E-04 ( -39.64%) displ. norm : 0.1653539 α lambda -0.1269235E-03 maximum displ.: 0.0835466 α in ANC's #2, #1, #12, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -171.8706019 -0.171871E+03 0.314E-02 0.14 0.0 T 2 -171.8701035 0.498382E-03 0.784E-02 0.13 1.0 T 3 -171.8706331 -0.529529E-03 0.215E-02 0.14 1.0 T 4 -171.8705950 0.380705E-04 0.213E-02 0.14 1.0 T 5 -171.8706394 -0.443994E-04 0.135E-02 0.14 1.0 T 6 -171.8706432 -0.376409E-05 0.290E-03 0.14 3.4 T 7 -171.8706434 -0.209134E-06 0.109E-03 0.14 9.1 T 8 -171.8706434 -0.630514E-07 0.855E-04 0.14 11.6 T 9 -171.8706435 -0.291423E-07 0.349E-04 0.14 28.5 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6541342 Eh change -0.7413946E-04 Eh gradient norm : 0.0028352 Eh/α predicted -0.6519754E-04 ( -12.06%) displ. norm : 0.1583013 α lambda -0.8882212E-04 maximum displ.: 0.0839106 α in ANC's #2, #1, #12, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -171.8704396 -0.171870E+03 0.526E-02 0.14 0.0 T 2 -171.8694830 0.956606E-03 0.155E-01 0.13 1.0 T 3 -171.8704927 -0.100973E-02 0.306E-02 0.14 1.0 T 4 -171.8705039 -0.111742E-04 0.256E-02 0.14 1.0 T 5 -171.8705119 -0.803419E-05 0.138E-02 0.14 1.0 T 6 -171.8705155 -0.359373E-05 0.356E-03 0.14 2.8 T 7 -171.8705159 -0.393850E-06 0.131E-03 0.14 7.6 T 8 -171.8705159 0.282270E-08 0.119E-03 0.14 8.4 T 9 -171.8705159 -0.179761E-07 0.405E-04 0.14 24.6 T 10 -171.8705159 -0.264379E-08 0.287E-04 0.14 34.7 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6541376 Eh change -0.3492733E-05 Eh gradient norm : 0.0053542 Eh/α predicted -0.4553535E-04 (1203.72%) displ. norm : 0.0436728 α lambda -0.8504673E-04 maximum displ.: 0.0236645 α in ANC's #2, #1, #45, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -171.8699609 -0.171870E+03 0.252E-02 0.14 0.0 T 2 -171.8699113 0.495603E-04 0.542E-02 0.14 1.0 T 3 -171.8699588 -0.474804E-04 0.142E-02 0.14 1.0 T 4 -171.8699538 0.506887E-05 0.167E-02 0.14 1.0 T 5 -171.8699665 -0.127295E-04 0.539E-03 0.14 1.8 T 6 -171.8699674 -0.924828E-06 0.181E-03 0.14 5.5 T 7 -171.8699676 -0.211889E-06 0.644E-04 0.14 15.4 T 8 -171.8699676 -0.544981E-08 0.542E-04 0.14 18.3 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6541957 Eh change -0.5809056E-04 Eh gradient norm : 0.0031501 Eh/α predicted -0.4260474E-04 ( -26.66%) displ. norm : 0.0950037 α lambda -0.5184234E-04 maximum displ.: 0.0587622 α in ANC's #2, #1, #12, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -171.8692292 -0.171869E+03 0.188E-02 0.14 0.0 T 2 -171.8692032 0.260313E-04 0.325E-02 0.14 1.0 T 3 -171.8692281 -0.249113E-04 0.132E-02 0.14 1.0 T 4 -171.8692166 0.115372E-04 0.164E-02 0.15 1.0 T 5 -171.8692328 -0.162470E-04 0.437E-03 0.14 2.3 T 6 -171.8692336 -0.745978E-06 0.184E-03 0.14 5.4 T 7 -171.8692338 -0.222227E-06 0.669E-04 0.14 14.9 T 8 -171.8692338 0.116052E-08 0.538E-04 0.14 18.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6542369 Eh change -0.4119921E-04 Eh gradient norm : 0.0021414 Eh/α predicted -0.2615749E-04 ( -36.51%) displ. norm : 0.1695590 α lambda -0.6442727E-04 maximum displ.: 0.1034606 α in ANC's #2, #1, #12, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -171.8684792 -0.171868E+03 0.253E-02 0.15 0.0 T 2 -171.8684198 0.594296E-04 0.348E-02 0.14 1.0 T 3 -171.8684736 -0.537614E-04 0.227E-02 0.14 1.0 T 4 -171.8684534 0.201285E-04 0.211E-02 0.16 1.0 T 5 -171.8684895 -0.360429E-04 0.632E-03 0.14 1.6 T 6 -171.8684912 -0.172183E-05 0.212E-03 0.14 4.7 T 7 -171.8684914 -0.199693E-06 0.111E-03 0.14 9.0 T 8 -171.8684914 -0.241405E-08 0.491E-04 0.14 20.3 T 9 -171.8684914 -0.141789E-07 0.250E-04 0.14 39.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.070 sec * total energy : -169.6542898 Eh change -0.5282422E-04 Eh gradient norm : 0.0022241 Eh/α predicted -0.3314011E-04 ( -37.26%) displ. norm : 0.2365220 α lambda -0.7237996E-04 maximum displ.: 0.1444427 α in ANC's #2, #1, #12, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -171.8681122 -0.171868E+03 0.319E-02 0.15 0.0 T 2 -171.8680470 0.652117E-04 0.315E-02 0.13 1.0 T 3 -171.8680634 -0.164023E-04 0.331E-02 0.15 1.0 T 4 -171.8680786 -0.152332E-04 0.304E-02 0.16 1.0 T 5 -171.8681282 -0.496419E-04 0.891E-03 0.15 1.1 T 6 -171.8681302 -0.197945E-05 0.225E-03 0.15 4.4 T 7 -171.8681303 -0.116408E-06 0.132E-03 0.15 7.5 T 8 -171.8681303 -0.112290E-07 0.659E-04 0.15 15.1 T 9 -171.8681304 -0.390008E-07 0.345E-04 0.15 28.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6543517 Eh change -0.6191768E-04 Eh gradient norm : 0.0028823 Eh/α predicted -0.3821553E-04 ( -38.28%) displ. norm : 0.2872112 α lambda -0.8105725E-04 maximum displ.: 0.1775579 α in ANC's #2, #1, #12, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -171.8682923 -0.171868E+03 0.368E-02 0.16 0.0 T 2 -171.8682318 0.604357E-04 0.318E-02 0.13 1.0 T 3 -171.8682338 -0.199703E-05 0.310E-02 0.16 1.0 T 4 -171.8682658 -0.319975E-04 0.314E-02 0.16 1.0 T 5 -171.8683067 -0.408477E-04 0.149E-02 0.15 1.0 T 6 -171.8683134 -0.676876E-05 0.293E-03 0.15 3.4 T 7 -171.8683136 -0.199709E-06 0.173E-03 0.15 5.7 T 8 -171.8683137 -0.397735E-07 0.805E-04 0.15 12.4 T 9 -171.8683137 -0.658637E-07 0.458E-04 0.15 21.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.070 sec * total energy : -169.6544219 Eh change -0.7025929E-04 Eh gradient norm : 0.0028655 Eh/α predicted -0.4387302E-04 ( -37.56%) displ. norm : 0.3121218 α lambda -0.8387149E-04 maximum displ.: 0.1968834 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -171.8689967 -0.171869E+03 0.379E-02 0.16 0.0 T 2 -171.8689441 0.526680E-04 0.335E-02 0.14 1.0 T 3 -171.8689678 -0.237584E-04 0.315E-02 0.17 1.0 T 4 -171.8690000 -0.322094E-04 0.210E-02 0.16 1.0 T 5 -171.8690141 -0.140480E-04 0.107E-02 0.15 1.0 T 6 -171.8690173 -0.322591E-05 0.256E-03 0.15 3.9 T 7 -171.8690175 -0.205279E-06 0.186E-03 0.15 5.3 T 8 -171.8690176 -0.788309E-07 0.990E-04 0.15 10.1 T 9 -171.8690177 -0.966852E-07 0.535E-04 0.15 18.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.070 sec * total energy : -169.6544956 Eh change -0.7364598E-04 Eh gradient norm : 0.0022648 Eh/α predicted -0.4602338E-04 ( -37.51%) displ. norm : 0.3358240 α lambda -0.8959354E-04 maximum displ.: 0.2151161 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -171.8698837 -0.171870E+03 0.386E-02 0.16 0.0 T 2 -171.8698386 0.451387E-04 0.338E-02 0.14 1.0 T 3 -171.8698555 -0.168957E-04 0.346E-02 0.17 1.0 T 4 -171.8698686 -0.131517E-04 0.263E-02 0.16 1.0 T 5 -171.8698910 -0.223477E-04 0.164E-02 0.16 1.0 T 6 -171.8699027 -0.117490E-04 0.218E-03 0.16 4.6 T 7 -171.8699028 -0.511571E-07 0.208E-03 0.15 4.8 T 8 -171.8699030 -0.175212E-06 0.909E-04 0.15 10.9 T 9 -171.8699030 -0.725176E-07 0.560E-04 0.15 17.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6545760 Eh change -0.8037670E-04 Eh gradient norm : 0.0018783 Eh/α predicted -0.4985207E-04 ( -37.98%) displ. norm : 0.5773972 α lambda -0.1062725E-03 maximum displ.: 0.3704934 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -171.8707270 -0.171871E+03 0.644E-02 0.17 0.0 T 2 -171.8706507 0.762122E-04 0.497E-02 0.14 1.0 T 3 -171.8706202 0.305658E-04 0.500E-02 0.18 1.0 T 4 -171.8707142 -0.940056E-04 0.269E-02 0.17 1.0 T 5 -171.8707075 0.669801E-05 0.255E-02 0.16 1.0 T 6 -171.8707658 -0.583431E-04 0.559E-03 0.16 1.8 T 7 -171.8707661 -0.255129E-06 0.398E-03 0.16 2.5 T 8 -171.8707666 -0.490744E-06 0.111E-03 0.16 9.0 T 9 -171.8707666 -0.334209E-07 0.906E-04 0.16 11.0 T 10 -171.8707667 -0.650768E-07 0.403E-04 0.16 24.7 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.070 sec * total energy : -169.6547161 Eh change -0.1401196E-03 Eh gradient norm : 0.0028348 Eh/α predicted -0.6101071E-04 ( -56.46%) displ. norm : 0.4344677 α lambda -0.1255474E-03 maximum displ.: 0.2765122 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -171.8708665 -0.171871E+03 0.485E-02 0.17 0.0 T 2 -171.8708307 0.357697E-04 0.354E-02 0.15 1.0 T 3 -171.8706914 0.139395E-03 0.453E-02 0.17 1.0 T 4 -171.8706479 0.434181E-04 0.617E-02 0.18 1.0 T 5 -171.8708662 -0.218265E-03 0.115E-02 0.16 1.0 T 6 -171.8708820 -0.158214E-04 0.395E-03 0.16 2.5 T 7 -171.8708837 -0.169961E-05 0.278E-03 0.16 3.6 T 8 -171.8708839 -0.178536E-06 0.640E-04 0.16 15.5 T 9 -171.8708839 0.100596E-07 0.594E-04 0.16 16.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6548353 Eh change -0.1192543E-03 Eh gradient norm : 0.0032292 Eh/α predicted -0.7462631E-04 ( -37.42%) displ. norm : 0.6142087 α lambda -0.1973959E-03 maximum displ.: 0.3857514 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -171.8705403 -0.171871E+03 0.706E-02 0.17 0.0 T 2 -171.8704789 0.613493E-04 0.521E-02 0.15 1.0 T 3 -171.8700497 0.429170E-03 0.822E-02 0.17 1.0 T 4 -171.8701769 -0.127203E-03 0.854E-02 0.19 1.0 T 5 -171.8705228 -0.345900E-03 0.173E-02 0.17 1.0 T 6 -171.8705624 -0.395695E-04 0.654E-03 0.16 1.5 T 7 -171.8705673 -0.484650E-05 0.325E-03 0.16 3.1 T 8 -171.8705673 -0.514376E-07 0.942E-04 0.16 10.6 T 9 -171.8705673 -0.598786E-08 0.761E-04 0.16 13.1 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.070 sec * total energy : -169.6550259 Eh change -0.1905578E-03 Eh gradient norm : 0.0032959 Eh/α predicted -0.1359362E-03 ( -28.66%) displ. norm : 0.7841341 α lambda -0.2714662E-03 maximum displ.: 0.4869325 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -171.8691962 -0.171869E+03 0.933E-02 0.17 0.0 T 2 -171.8690331 0.163124E-03 0.764E-02 0.16 1.0 T 3 -171.8679712 0.106193E-02 0.137E-01 0.17 1.0 T 4 -171.8687974 -0.826183E-03 0.976E-02 0.19 1.0 T 5 -171.8691559 -0.358519E-03 0.241E-02 0.17 1.0 T 6 -171.8692311 -0.751643E-04 0.956E-03 0.16 1.0 T 7 -171.8692372 -0.616236E-05 0.298E-03 0.17 3.3 T 8 -171.8692373 -0.584487E-07 0.164E-03 0.17 6.1 T 9 -171.8692375 -0.185069E-06 0.995E-04 0.17 10.0 T 10 -171.8692374 0.162264E-07 0.631E-04 0.17 15.8 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6552823 Eh change -0.2563654E-03 Eh gradient norm : 0.0033552 Eh/α predicted -0.2191977E-03 ( -14.50%) displ. norm : 0.8354382 α lambda -0.3029444E-03 maximum displ.: 0.5125557 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -171.8678766 -0.171868E+03 0.103E-01 0.18 0.0 T 2 -171.8675167 0.359822E-03 0.987E-02 0.16 1.0 T 3 -171.8663068 0.120991E-02 0.158E-01 0.16 1.0 T 4 -171.8675000 -0.119317E-02 0.100E-01 0.19 1.0 T 5 -171.8678236 -0.323546E-03 0.293E-02 0.18 1.0 T 6 -171.8679273 -0.103779E-03 0.998E-03 0.17 1.0 T 7 -171.8679283 -0.100741E-05 0.290E-03 0.17 3.4 T 8 -171.8679288 -0.423624E-06 0.214E-03 0.17 4.6 T 9 -171.8679292 -0.390491E-06 0.116E-03 0.17 8.6 T 10 -171.8679291 0.128813E-07 0.719E-04 0.17 13.8 T 11 -171.8679292 -0.645377E-07 0.235E-04 0.17 42.3 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.070 sec * total energy : -169.6555558 Eh change -0.2735461E-03 Eh gradient norm : 0.0035896 Eh/α predicted -0.2571973E-03 ( -5.98%) displ. norm : 0.7915232 α lambda -0.2948171E-03 maximum displ.: 0.4777256 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -171.8679182 -0.171868E+03 0.101E-01 0.18 0.0 T 2 -171.8675015 0.416668E-03 0.103E-01 0.17 1.0 T 3 -171.8663912 0.111034E-02 0.156E-01 0.16 1.0 T 4 -171.8674797 -0.108855E-02 0.975E-02 0.19 1.0 T 5 -171.8678672 -0.387507E-03 0.300E-02 0.18 1.0 T 6 -171.8679681 -0.100858E-03 0.932E-03 0.17 1.1 T 7 -171.8679683 -0.257791E-06 0.295E-03 0.17 3.4 T 8 -171.8679689 -0.517473E-06 0.213E-03 0.17 4.7 T 9 -171.8679692 -0.378984E-06 0.123E-03 0.17 8.1 T 10 -171.8679693 -0.241358E-07 0.689E-04 0.17 14.4 T 11 -171.8679693 -0.536745E-07 0.236E-04 0.17 42.2 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.070 sec * total energy : -169.6558171 Eh change -0.2612581E-03 Eh gradient norm : 0.0038887 Eh/α predicted -0.2397664E-03 ( -8.23%) displ. norm : 0.7525443 α lambda -0.2606255E-03 maximum displ.: 0.4558116 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -171.8670896 -0.171867E+03 0.976E-02 0.17 0.0 T 2 -171.8659795 0.111019E-02 0.143E-01 0.18 1.0 T 3 -171.8663819 -0.402445E-03 0.117E-01 0.17 1.0 T 4 -171.8669375 -0.555574E-03 0.756E-02 0.18 1.0 T 5 -171.8670888 -0.151285E-03 0.288E-02 0.18 1.0 T 6 -171.8671692 -0.804312E-04 0.757E-03 0.17 1.3 T 7 -171.8671694 -0.231356E-06 0.265E-03 0.17 3.8 T 8 -171.8671698 -0.408521E-06 0.193E-03 0.18 5.2 T 9 -171.8671701 -0.282852E-06 0.112E-03 0.17 8.9 T 10 -171.8671701 -0.217619E-07 0.630E-04 0.17 15.8 T 11 -171.8671702 -0.438345E-07 0.181E-04 0.17 55.0 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.070 sec * total energy : -169.6560477 Eh change -0.2306546E-03 Eh gradient norm : 0.0044451 Eh/α predicted -0.2041168E-03 ( -11.51%) displ. norm : 0.6557258 α lambda -0.2749294E-03 maximum displ.: 0.3789113 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -171.8721271 -0.171872E+03 0.902E-02 0.17 0.0 T 2 -171.8709121 0.121508E-02 0.143E-01 0.18 1.0 T 3 -171.8715668 -0.654760E-03 0.106E-01 0.16 1.0 T 4 -171.8719936 -0.426741E-03 0.636E-02 0.18 1.0 T 5 -171.8721252 -0.131676E-03 0.322E-02 0.18 1.0 T 6 -171.8722084 -0.831327E-04 0.752E-03 0.17 1.3 T 7 -171.8722103 -0.189618E-05 0.266E-03 0.17 3.7 T 8 -171.8722108 -0.495200E-06 0.159E-03 0.17 6.3 T 9 -171.8722109 -0.146493E-06 0.112E-03 0.17 8.9 T 10 -171.8722110 -0.489003E-07 0.573E-04 0.17 17.4 T 11 -171.8722110 -0.278724E-07 0.156E-04 0.17 63.9 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.070 sec * total energy : -169.6562511 Eh change -0.2033908E-03 Eh gradient norm : 0.0047778 Eh/α predicted -0.1965735E-03 ( -3.35%) displ. norm : 0.7694254 α lambda -0.2620602E-03 maximum displ.: 0.4777080 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -171.8654687 -0.171865E+03 0.102E-01 0.16 0.0 T 2 -171.8616756 0.379315E-02 0.243E-01 0.20 1.0 T 3 -171.8656005 -0.392491E-02 0.658E-02 0.16 1.0 T 4 -171.8652175 0.382986E-03 0.736E-02 0.16 1.0 T 5 -171.8656105 -0.392997E-03 0.326E-02 0.17 1.0 T 6 -171.8656940 -0.834979E-04 0.757E-03 0.17 1.3 T 7 -171.8656979 -0.395935E-05 0.242E-03 0.16 4.1 T 8 -171.8656982 -0.310570E-06 0.190E-03 0.17 5.2 T 9 -171.8656984 -0.190062E-06 0.884E-04 0.16 11.3 T 10 -171.8656985 -0.163221E-07 0.594E-04 0.16 16.8 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6564226 Eh change -0.1714449E-03 Eh gradient norm : 0.0051992 Eh/α predicted -0.2086057E-03 ( 21.68%) displ. norm : 0.4258442 α lambda -0.1763813E-03 maximum displ.: 0.2418013 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -171.8692201 -0.171869E+03 0.591E-02 0.16 0.0 T 2 -171.8674080 0.181211E-02 0.156E-01 0.18 1.0 T 3 -171.8692596 -0.185157E-02 0.427E-02 0.16 1.0 T 4 -171.8690434 0.216163E-03 0.454E-02 0.16 1.0 T 5 -171.8692489 -0.205512E-03 0.267E-02 0.16 1.0 T 6 -171.8693055 -0.565505E-04 0.868E-03 0.16 1.1 T 7 -171.8693137 -0.824631E-05 0.152E-03 0.16 6.5 T 8 -171.8693139 -0.145902E-06 0.938E-04 0.16 10.6 T 9 -171.8693139 -0.296566E-07 0.552E-04 0.16 18.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6565581 Eh change -0.1355224E-03 Eh gradient norm : 0.0038192 Eh/α predicted -0.1041867E-03 ( -23.12%) displ. norm : 0.5116657 α lambda -0.1406594E-03 maximum displ.: 0.3004877 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -171.8709200 -0.171871E+03 0.662E-02 0.15 0.0 T 2 -171.8695186 0.140138E-02 0.140E-01 0.17 1.0 T 3 -171.8707445 -0.122594E-02 0.682E-02 0.15 1.0 T 4 -171.8709058 -0.161276E-03 0.389E-02 0.16 1.0 T 5 -171.8709113 -0.552663E-05 0.267E-02 0.16 1.0 T 6 -171.8709894 -0.780428E-04 0.676E-03 0.16 1.5 T 7 -171.8709911 -0.169186E-05 0.172E-03 0.16 5.8 T 8 -171.8709912 -0.126702E-06 0.136E-03 0.16 7.3 T 9 -171.8709913 -0.106497E-06 0.655E-04 0.16 15.2 T 10 -171.8709913 0.360785E-09 0.404E-04 0.16 24.6 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.070 sec * total energy : -169.6566669 Eh change -0.1088152E-03 Eh gradient norm : 0.0025378 Eh/α predicted -0.8874640E-04 ( -18.44%) displ. norm : 0.5461154 α lambda -0.1153840E-03 maximum displ.: 0.3240294 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -171.8712586 -0.171871E+03 0.699E-02 0.15 0.0 T 2 -171.8695545 0.170404E-02 0.154E-01 0.17 1.0 T 3 -171.8710565 -0.150197E-02 0.724E-02 0.14 1.0 T 4 -171.8712885 -0.231993E-03 0.462E-02 0.15 1.0 T 5 -171.8712587 0.297798E-04 0.270E-02 0.15 1.0 T 6 -171.8713375 -0.787815E-04 0.659E-03 0.15 1.5 T 7 -171.8713381 -0.590313E-06 0.216E-03 0.15 4.6 T 8 -171.8713383 -0.244078E-06 0.167E-03 0.15 6.0 T 9 -171.8713385 -0.202551E-06 0.639E-04 0.15 15.6 T 10 -171.8713385 -0.127480E-08 0.398E-04 0.15 25.0 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6567576 Eh change -0.9071426E-04 Eh gradient norm : 0.0027824 Eh/α predicted -0.7490056E-04 ( -17.43%) displ. norm : 0.5207003 α lambda -0.1074975E-03 maximum displ.: 0.3042630 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -171.8725420 -0.171873E+03 0.682E-02 0.14 0.0 T 2 -171.8715396 0.100250E-02 0.124E-01 0.16 1.0 T 3 -171.8719994 -0.459843E-03 0.937E-02 0.14 1.0 T 4 -171.8725295 -0.530113E-03 0.519E-02 0.15 1.0 T 5 -171.8725168 0.126663E-04 0.242E-02 0.15 1.0 T 6 -171.8725882 -0.714023E-04 0.650E-03 0.14 1.5 T 7 -171.8725885 -0.269772E-06 0.201E-03 0.14 5.0 T 8 -171.8725886 -0.869849E-07 0.170E-03 0.14 5.8 T 9 -171.8725888 -0.197766E-06 0.657E-04 0.14 15.1 T 10 -171.8725888 -0.390494E-08 0.397E-04 0.14 25.1 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.070 sec * total energy : -169.6568335 Eh change -0.7585169E-04 Eh gradient norm : 0.0030623 Eh/α predicted -0.6832379E-04 ( -9.92%) displ. norm : 0.4376249 α lambda -0.8626355E-04 maximum displ.: 0.2525042 α in ANC's #2, #1, #3, ... * RMSD in coord.: 0.9871827 α energy gain -0.3049684E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8892965014805746E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010095 0.010143 0.010261 0.010368 0.010537 0.010561 0.010673 0.011005 0.011152 0.011286 0.011360 Highest eigenvalues 2.252627 2.254506 2.331556 2.333610 2.382243 2.427479 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -171.8725604 -0.171873E+03 0.602E-02 0.14 0.0 T 2 -171.8720945 0.465962E-03 0.906E-02 0.15 1.0 T 3 -171.8719313 0.163135E-03 0.951E-02 0.13 1.0 T 4 -171.8724473 -0.515959E-03 0.551E-02 0.14 1.0 T 5 -171.8725515 -0.104159E-03 0.163E-02 0.14 1.0 T 6 -171.8725775 -0.260832E-04 0.788E-03 0.14 1.3 T 7 -171.8725843 -0.671315E-05 0.177E-03 0.14 5.6 T 8 -171.8725842 0.219616E-07 0.127E-03 0.14 7.9 T 9 -171.8725843 -0.432216E-07 0.664E-04 0.14 15.0 T 10 -171.8725843 -0.911047E-08 0.335E-04 0.14 29.7 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6568919 Eh change -0.5845947E-04 Eh gradient norm : 0.0029639 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0395860 α lambda -0.2967702E-04 maximum displ.: 0.0162945 α in ANC's #14, #16, #10, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -171.8732631 -0.171873E+03 0.101E-02 0.14 0.0 T 2 -171.8732399 0.231483E-04 0.230E-02 0.14 1.0 T 3 -171.8732578 -0.178697E-04 0.934E-03 0.14 1.1 T 4 -171.8732379 0.199252E-04 0.162E-02 0.14 1.0 T 5 -171.8732636 -0.257673E-04 0.273E-03 0.14 3.6 T 6 -171.8732639 -0.247538E-06 0.172E-03 0.14 5.8 T 7 -171.8732641 -0.242361E-06 0.349E-04 0.14 28.5 T 8 -171.8732641 -0.510278E-08 0.243E-04 0.14 40.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6569182 Eh change -0.2625618E-04 Eh gradient norm : 0.0013551 Eh/α predicted -0.1645315E-04 ( -37.34%) displ. norm : 0.1814399 α lambda -0.6114497E-04 maximum displ.: 0.0756302 α in ANC's #14, #10, #16, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -171.8745873 -0.171875E+03 0.419E-02 0.14 0.0 T 2 -171.8744883 0.990260E-04 0.470E-02 0.14 1.0 T 3 -171.8741836 0.304714E-03 0.712E-02 0.15 1.0 T 4 -171.8745856 -0.402028E-03 0.329E-02 0.14 1.0 T 5 -171.8745956 -0.995066E-05 0.154E-02 0.14 1.0 T 6 -171.8745990 -0.339195E-05 0.537E-03 0.14 1.9 T 7 -171.8745996 -0.632073E-06 0.122E-03 0.14 8.2 T 8 -171.8745994 0.166438E-06 0.134E-03 0.14 7.4 T 9 -171.8745996 -0.161926E-06 0.699E-04 0.14 14.2 T 10 -171.8745997 -0.702401E-07 0.270E-04 0.14 36.9 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6569435 Eh change -0.2529766E-04 Eh gradient norm : 0.0043020 Eh/α predicted -0.3102110E-04 ( 22.62%) displ. norm : 0.0670397 α lambda -0.4987484E-04 maximum displ.: 0.0284402 α in ANC's #14, #16, #10, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -171.8743527 -0.171874E+03 0.269E-02 0.14 0.0 T 2 -171.8741231 0.229607E-03 0.673E-02 0.14 1.0 T 3 -171.8742680 -0.144969E-03 0.361E-02 0.14 1.0 T 4 -171.8743474 -0.793705E-04 0.164E-02 0.14 1.0 T 5 -171.8743576 -0.101729E-04 0.110E-02 0.14 1.0 T 6 -171.8743627 -0.515898E-05 0.182E-03 0.14 5.5 T 7 -171.8743627 0.513739E-08 0.121E-03 0.14 8.2 T 8 -171.8743628 -0.740479E-07 0.727E-04 0.14 13.7 T 9 -171.8743628 -0.450174E-08 0.227E-04 0.14 43.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6569639 Eh change -0.2045477E-04 Eh gradient norm : 0.0035837 Eh/α predicted -0.2504997E-04 ( 22.47%) displ. norm : 0.0224086 α lambda -0.2674915E-04 maximum displ.: 0.0084018 α in ANC's #1, #12, #13, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -171.8737825 -0.171874E+03 0.103E-02 0.14 0.0 T 2 -171.8737044 0.781096E-04 0.366E-02 0.14 1.0 T 3 -171.8737801 -0.756539E-04 0.838E-03 0.14 1.2 T 4 -171.8737794 0.657910E-06 0.843E-03 0.14 1.2 T 5 -171.8737844 -0.493220E-05 0.405E-03 0.14 2.5 T 6 -171.8737850 -0.678767E-06 0.148E-03 0.14 6.7 T 7 -171.8737851 -0.612962E-07 0.643E-04 0.14 15.5 T 8 -171.8737851 -0.399238E-07 0.301E-04 0.14 33.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -169.6569832 Eh change -0.1927915E-04 Eh gradient norm : 0.0013869 Eh/α predicted -0.1338187E-04 ( -30.59%) displ. norm : 0.0977630 α lambda -0.1942196E-04 maximum displ.: 0.0404811 α in ANC's #10, #14, #1, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -171.8728854 -0.171873E+03 0.237E-02 0.14 0.0 T 2 -171.8727072 0.178237E-03 0.499E-02 0.13 1.0 T 3 -171.8728521 -0.144870E-03 0.263E-02 0.14 1.0 T 4 -171.8728866 -0.345678E-04 0.159E-02 0.14 1.0 T 5 -171.8728909 -0.428176E-05 0.505E-03 0.14 2.0 T 6 -171.8728920 -0.111055E-05 0.152E-03 0.14 6.5 T 7 -171.8728921 -0.609715E-07 0.837E-04 0.14 11.9 T 8 -171.8728921 0.250000E-07 0.647E-04 0.14 15.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6569992 Eh change -0.1601960E-04 Eh gradient norm : 0.0016653 Eh/α predicted -0.9754878E-05 ( -39.11%) displ. norm : 0.0857819 α lambda -0.8982652E-05 maximum displ.: 0.0360480 α in ANC's #14, #1, #10, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -171.8729784 -0.171873E+03 0.174E-02 0.14 0.0 T 2 -171.8729439 0.344165E-04 0.238E-02 0.14 1.0 T 3 -171.8729257 0.181944E-04 0.280E-02 0.13 1.0 T 4 -171.8729774 -0.517088E-04 0.126E-02 0.14 1.0 T 5 -171.8729792 -0.171604E-05 0.360E-03 0.14 2.8 T 6 -171.8729798 -0.598111E-06 0.126E-03 0.14 7.9 T 7 -171.8729799 -0.912401E-07 0.417E-04 0.14 23.8 T 8 -171.8729799 -0.716901E-08 0.234E-04 0.14 42.5 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6570106 Eh change -0.1139758E-04 Eh gradient norm : 0.0012807 Eh/α predicted -0.4528886E-05 ( -60.26%) displ. norm : 0.1694865 α lambda -0.1628310E-04 maximum displ.: 0.0781133 α in ANC's #1, #14, #10, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -171.8733890 -0.171873E+03 0.344E-02 0.13 0.0 T 2 -171.8727757 0.613284E-03 0.906E-02 0.14 1.0 T 3 -171.8733790 -0.603342E-03 0.267E-02 0.13 1.0 T 4 -171.8733699 0.917271E-05 0.190E-02 0.13 1.0 T 5 -171.8734066 -0.366928E-04 0.571E-03 0.14 1.7 T 6 -171.8734081 -0.158135E-05 0.179E-03 0.13 5.6 T 7 -171.8734083 -0.191319E-06 0.111E-03 0.13 9.0 T 8 -171.8734084 -0.646619E-07 0.824E-04 0.13 12.1 T 9 -171.8734085 -0.756068E-07 0.327E-04 0.13 30.5 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6570277 Eh change -0.1710155E-04 Eh gradient norm : 0.0006160 Eh/α predicted -0.8245936E-05 ( -51.78%) displ. norm : 0.1359175 α lambda -0.9664909E-05 maximum displ.: 0.0732889 α in ANC's #1, #5, #14, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -171.8734966 -0.171873E+03 0.256E-02 0.13 0.0 T 2 -171.8728061 0.690554E-03 0.881E-02 0.14 1.0 T 3 -171.8735170 -0.710917E-03 0.142E-02 0.13 1.0 T 4 -171.8733106 0.206411E-03 0.393E-02 0.13 1.0 T 5 -171.8735150 -0.204437E-03 0.549E-03 0.13 1.8 T 6 -171.8735175 -0.247119E-05 0.241E-03 0.13 4.1 T 7 -171.8735179 -0.353615E-06 0.541E-04 0.13 18.4 T 8 -171.8735179 -0.824517E-08 0.483E-04 0.13 20.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6570384 Eh change -0.1063932E-04 Eh gradient norm : 0.0008319 Eh/α predicted -0.4885676E-05 ( -54.08%) displ. norm : 0.1071903 α lambda -0.8784985E-05 maximum displ.: 0.0646365 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -171.8737553 -0.171874E+03 0.182E-02 0.13 0.0 T 2 -171.8734119 0.343370E-03 0.673E-02 0.14 1.0 T 3 -171.8737602 -0.348293E-03 0.116E-02 0.13 1.0 T 4 -171.8737622 -0.206127E-05 0.104E-02 0.13 1.0 T 5 -171.8737647 -0.243270E-05 0.238E-03 0.13 4.2 T 6 -171.8737651 -0.455576E-06 0.623E-04 0.13 16.0 T 7 -171.8737651 -0.113081E-08 0.602E-04 0.13 16.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.070 sec * total energy : -169.6570490 Eh change -0.1061093E-04 Eh gradient norm : 0.0008038 Eh/α predicted -0.4417882E-05 ( -58.36%) displ. norm : 0.1036325 α lambda -0.9377100E-05 maximum displ.: 0.0666517 α in ANC's #1, #3, #23, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -171.8738448 -0.171874E+03 0.150E-02 0.13 0.0 T 2 -171.8734954 0.349408E-03 0.645E-02 0.14 1.0 T 3 -171.8738543 -0.358974E-03 0.777E-03 0.13 1.3 T 4 -171.8738250 0.293531E-04 0.157E-02 0.13 1.0 T 5 -171.8738531 -0.281106E-04 0.403E-03 0.13 2.5 T 6 -171.8738547 -0.159203E-05 0.164E-03 0.13 6.1 T 7 -171.8738547 -0.474194E-07 0.436E-04 0.13 22.8 T 8 -171.8738547 -0.333142E-08 0.291E-04 0.13 34.2 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6570605 Eh change -0.1151087E-04 Eh gradient norm : 0.0005488 Eh/α predicted -0.4713953E-05 ( -59.05%) displ. norm : 0.1063276 α lambda -0.8393913E-05 maximum displ.: 0.0708820 α in ANC's #1, #3, #23, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -171.8735905 -0.171874E+03 0.152E-02 0.13 0.0 T 2 -171.8732781 0.312330E-03 0.631E-02 0.14 1.0 T 3 -171.8735970 -0.318854E-03 0.871E-03 0.13 1.1 T 4 -171.8735933 0.373757E-05 0.105E-02 0.13 1.0 T 5 -171.8735983 -0.504183E-05 0.438E-03 0.13 2.3 T 6 -171.8735991 -0.763711E-06 0.152E-03 0.13 6.5 T 7 -171.8735991 -0.274269E-07 0.286E-04 0.13 34.8 T 8 -171.8735991 -0.677204E-09 0.206E-04 0.13 48.3 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -169.6570707 Eh change -0.1021004E-04 Eh gradient norm : 0.0005163 Eh/α predicted -0.4221226E-05 ( -58.66%) displ. norm : 0.0991455 α lambda -0.7171500E-05 maximum displ.: 0.0679025 α in ANC's #1, #3, #23, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -171.8735957 -0.171874E+03 0.131E-02 0.13 0.0 T 2 -171.8734896 0.106141E-03 0.385E-02 0.13 1.0 T 3 -171.8735869 -0.973281E-04 0.137E-02 0.13 1.0 T 4 -171.8735961 -0.919467E-05 0.107E-02 0.13 1.0 T 5 -171.8735985 -0.240034E-05 0.182E-03 0.13 5.5 T 6 -171.8735987 -0.203054E-06 0.765E-04 0.13 13.0 T 7 -171.8735987 -0.228562E-08 0.446E-04 0.13 22.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.070 sec * total energy : -169.6570796 Eh change -0.8897263E-05 Eh gradient norm : 0.0005789 Eh/α predicted -0.3604604E-05 ( -59.49%) displ. norm : 0.1098219 α lambda -0.7883265E-05 maximum displ.: 0.0760461 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -171.8735749 -0.171874E+03 0.141E-02 0.13 0.0 T 2 -171.8735222 0.526785E-04 0.289E-02 0.13 1.0 T 3 -171.8735519 -0.296969E-04 0.186E-02 0.13 1.0 T 4 -171.8735664 -0.144865E-04 0.138E-02 0.13 1.0 T 5 -171.8735762 -0.985870E-05 0.228E-03 0.13 4.4 T 6 -171.8735766 -0.353199E-06 0.210E-03 0.13 4.7 T 7 -171.8735768 -0.205989E-06 0.325E-04 0.13 30.6 T 8 -171.8735768 0.148010E-07 0.400E-04 0.13 24.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -169.6570897 Eh change -0.1007507E-04 Eh gradient norm : 0.0005904 Eh/α predicted -0.3964619E-05 ( -60.65%) displ. norm : 0.1368870 α lambda -0.9456809E-05 maximum displ.: 0.0943581 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -171.8733888 -0.171873E+03 0.202E-02 0.12 0.0 T 2 -171.8731671 0.221686E-03 0.553E-02 0.13 1.0 T 3 -171.8733686 -0.201439E-03 0.209E-02 0.12 1.0 T 4 -171.8733908 -0.222328E-04 0.151E-02 0.13 1.0 T 5 -171.8733950 -0.417753E-05 0.223E-03 0.13 4.5 T 6 -171.8733952 -0.236989E-06 0.259E-03 0.13 3.8 T 7 -171.8733956 -0.373709E-06 0.485E-04 0.13 20.5 T 8 -171.8733956 0.527518E-08 0.378E-04 0.13 26.4 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -169.6571020 Eh change -0.1231340E-04 Eh gradient norm : 0.0007095 Eh/α predicted -0.4771380E-05 ( -61.25%) displ. norm : 0.1731943 α lambda -0.1184479E-04 maximum displ.: 0.1206547 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -171.8734827 -0.171873E+03 0.262E-02 0.12 0.0 T 2 -171.8728619 0.620768E-03 0.873E-02 0.13 1.0 T 3 -171.8734885 -0.626568E-03 0.193E-02 0.12 1.0 T 4 -171.8734660 0.225114E-04 0.216E-02 0.12 1.0 T 5 -171.8734969 -0.308847E-04 0.755E-03 0.12 1.3 T 6 -171.8735002 -0.332272E-05 0.242E-03 0.12 4.1 T 7 -171.8735003 -0.995270E-07 0.615E-04 0.12 16.2 T 8 -171.8735003 -0.188349E-07 0.409E-04 0.12 24.4 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -169.6571178 Eh change -0.1584000E-04 Eh gradient norm : 0.0006094 Eh/α predicted -0.6002852E-05 ( -62.10%) displ. norm : 0.2643485 α lambda -0.1735748E-04 maximum displ.: 0.1823043 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -171.8731363 -0.171873E+03 0.411E-02 0.12 0.0 T 2 -171.8713996 0.173668E-02 0.146E-01 0.14 1.0 T 3 -171.8731674 -0.176775E-02 0.273E-02 0.12 1.0 T 4 -171.8730743 0.930230E-04 0.356E-02 0.12 1.0 T 5 -171.8731770 -0.102650E-03 0.127E-02 0.12 1.0 T 6 -171.8731860 -0.896110E-05 0.371E-03 0.12 2.7 T 7 -171.8731864 -0.470811E-06 0.984E-04 0.12 10.1 T 8 -171.8731865 -0.505370E-07 0.661E-04 0.12 15.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6571423 Eh change -0.2450404E-04 Eh gradient norm : 0.0014817 Eh/α predicted -0.8953081E-05 ( -63.46%) displ. norm : 0.4122724 α lambda -0.2930441E-04 maximum displ.: 0.2858458 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -171.8722159 -0.171872E+03 0.644E-02 0.11 0.0 T 2 -171.8675840 0.463193E-02 0.239E-01 0.15 1.0 T 3 -171.8723487 -0.476470E-02 0.354E-02 0.11 1.0 T 4 -171.8718548 0.493908E-03 0.672E-02 0.11 1.0 T 5 -171.8723294 -0.474635E-03 0.242E-02 0.12 1.0 T 6 -171.8723583 -0.288863E-04 0.716E-03 0.12 1.4 T 7 -171.8723629 -0.456827E-05 0.156E-03 0.11 6.4 T 8 -171.8723630 -0.143504E-06 0.116E-03 0.11 8.6 T 9 -171.8723630 -0.204690E-07 0.592E-04 0.11 16.8 T 10 -171.8723631 -0.514649E-08 0.277E-04 0.11 35.9 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6571811 Eh change -0.3878618E-04 Eh gradient norm : 0.0033461 Eh/α predicted -0.1576002E-04 ( -59.37%) displ. norm : 0.3098608 α lambda -0.3864490E-04 maximum displ.: 0.2193204 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -171.8721562 -0.171872E+03 0.468E-02 0.11 0.0 T 2 -171.8690070 0.314920E-02 0.194E-01 0.14 1.0 T 3 -171.8722351 -0.322813E-02 0.249E-02 0.11 1.0 T 4 -171.8719186 0.316501E-03 0.521E-02 0.11 1.0 T 5 -171.8722285 -0.309850E-03 0.174E-02 0.11 1.0 T 6 -171.8722377 -0.921810E-05 0.652E-03 0.11 1.5 T 7 -171.8722421 -0.436223E-05 0.119E-03 0.11 8.4 T 8 -171.8722421 -0.886269E-07 0.814E-04 0.11 12.2 T 9 -171.8722422 -0.141317E-07 0.443E-04 0.11 22.5 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6572157 Eh change -0.3462755E-04 Eh gradient norm : 0.0036506 Eh/α predicted -0.2118076E-04 ( -38.83%) displ. norm : 0.4098574 α lambda -0.6064471E-04 maximum displ.: 0.2950172 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -171.8721021 -0.171872E+03 0.588E-02 0.10 0.0 T 2 -171.8670686 0.503351E-02 0.246E-01 0.14 1.0 T 3 -171.8722356 -0.516697E-02 0.294E-02 0.11 1.0 T 4 -171.8715991 0.636475E-03 0.715E-02 0.10 1.0 T 5 -171.8722102 -0.611136E-03 0.241E-02 0.11 1.0 T 6 -171.8722345 -0.243009E-04 0.977E-03 0.11 1.0 T 7 -171.8722440 -0.948521E-05 0.159E-03 0.11 6.3 T 8 -171.8722442 -0.184423E-06 0.106E-03 0.11 9.3 T 9 -171.8722442 -0.273988E-07 0.567E-04 0.11 17.6 T 10 -171.8722443 -0.756683E-08 0.280E-04 0.11 35.5 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6572717 Eh change -0.5599353E-04 Eh gradient norm : 0.0040561 Eh/α predicted -0.3542078E-04 ( -36.74%) displ. norm : 0.5509937 α lambda -0.1051806E-03 maximum displ.: 0.4050076 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -171.8724733 -0.171872E+03 0.745E-02 0.10 0.0 T 2 -171.8644686 0.800467E-02 0.312E-01 0.15 1.0 T 3 -171.8726999 -0.823128E-02 0.354E-02 0.10 1.0 T 4 -171.8713467 0.135318E-02 0.103E-01 0.10 1.0 T 5 -171.8726183 -0.127160E-02 0.359E-02 0.10 1.0 T 6 -171.8726899 -0.715438E-04 0.160E-02 0.10 1.0 T 7 -171.8727153 -0.254394E-04 0.226E-03 0.10 4.4 T 8 -171.8727158 -0.459568E-06 0.129E-03 0.10 7.7 T 9 -171.8727158 -0.718688E-07 0.806E-04 0.10 12.3 T 10 -171.8727159 -0.216611E-07 0.427E-04 0.10 23.3 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6573683 Eh change -0.9661651E-04 Eh gradient norm : 0.0036486 Eh/α predicted -0.6856144E-04 ( -29.04%) displ. norm : 0.6767595 α lambda -0.1548656E-03 maximum displ.: 0.5055943 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -171.8722103 -0.171872E+03 0.865E-02 0.09 0.0 T 2 -171.8619222 0.102882E-01 0.361E-01 0.16 1.0 T 3 -171.8725093 -0.105871E-01 0.410E-02 0.09 1.0 T 4 -171.8710073 0.150199E-02 0.108E-01 0.09 1.0 T 5 -171.8721991 -0.119177E-02 0.558E-02 0.10 1.0 T 6 -171.8724990 -0.299911E-03 0.181E-02 0.09 1.0 T 7 -171.8725237 -0.246889E-04 0.346E-03 0.09 2.9 T 8 -171.8725250 -0.136150E-05 0.135E-03 0.09 7.3 T 9 -171.8725251 -0.695609E-07 0.107E-03 0.09 9.3 T 10 -171.8725251 -0.575506E-07 0.516E-04 0.09 19.3 T 11 -171.8725251 0.467085E-08 0.457E-04 0.09 21.8 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.070 sec * total energy : -169.6575133 Eh change -0.1449086E-03 Eh gradient norm : 0.0054756 Eh/α predicted -0.1129010E-03 ( -22.09%) displ. norm : 0.6681539 α lambda -0.2825157E-03 maximum displ.: 0.5111645 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -171.8774935 -0.171877E+03 0.663E-02 0.08 0.0 T 2 -171.8716588 0.583471E-02 0.262E-01 0.12 1.0 T 3 -171.8775079 -0.584906E-02 0.578E-02 0.08 1.0 T 4 -171.8772506 0.257288E-03 0.630E-02 0.08 1.0 T 5 -171.8774967 -0.246133E-03 0.378E-02 0.09 1.0 T 6 -171.8776350 -0.138290E-03 0.617E-03 0.09 1.6 T 7 -171.8776357 -0.671692E-06 0.411E-03 0.08 2.4 T 8 -171.8776369 -0.125661E-05 0.192E-03 0.09 5.2 T 9 -171.8776368 0.198136E-06 0.213E-03 0.09 4.7 T 10 -171.8776372 -0.442280E-06 0.395E-04 0.09 25.2 T 11 -171.8776372 -0.511591E-08 0.191E-04 0.09 52.2 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.070 sec * total energy : -169.6577335 Eh change -0.2202275E-03 Eh gradient norm : 0.0041978 Eh/α predicted -0.2043243E-03 ( -7.22%) displ. norm : 0.8022684 α lambda -0.3355783E-03 maximum displ.: 0.6114267 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -171.8755511 -0.171876E+03 0.908E-02 0.08 0.0 T 2 -171.8643223 0.112289E-01 0.387E-01 0.14 1.0 T 3 -171.8755991 -0.112768E-01 0.701E-02 0.08 1.0 T 4 -171.8757818 -0.182693E-03 0.542E-02 0.08 1.0 T 5 -171.8758185 -0.367293E-04 0.280E-02 0.08 1.0 T 6 -171.8758177 0.866906E-06 0.176E-02 0.08 1.0 T 7 -171.8758393 -0.215999E-04 0.907E-03 0.08 1.1 T 8 -171.8758472 -0.793335E-05 0.435E-03 0.08 2.3 T 9 -171.8758483 -0.110908E-05 0.268E-03 0.08 3.7 T 10 -171.8758490 -0.709296E-06 0.921E-04 0.08 10.8 T 11 -171.8758491 -0.737257E-07 0.278E-04 0.08 35.8 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.070 sec * total energy : -169.6580462 Eh change -0.3127319E-03 Eh gradient norm : 0.0074825 Eh/α predicted -0.2757968E-03 ( -11.81%) displ. norm : 0.6779805 α lambda -0.4257514E-03 maximum displ.: 0.4947687 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -171.8721205 -0.171872E+03 0.689E-02 0.07 0.0 T 2 -171.8708192 0.130126E-02 0.158E-01 0.08 1.0 T 3 -171.8700501 0.769081E-03 0.160E-01 0.07 1.0 T 4 -171.8715399 -0.148983E-02 0.925E-02 0.08 1.0 T 5 -171.8720468 -0.506879E-03 0.395E-02 0.08 1.0 T 6 -171.8721907 -0.143882E-03 0.120E-02 0.07 1.0 T 7 -171.8721895 0.116907E-05 0.884E-03 0.07 1.1 T 8 -171.8721950 -0.542219E-05 0.292E-03 0.07 3.4 T 9 -171.8721949 0.187659E-07 0.158E-03 0.07 6.3 T 10 -171.8721950 -0.675585E-07 0.121E-03 0.07 8.2 T 11 -171.8721951 -0.742728E-07 0.733E-04 0.07 13.6 T 12 -171.8721951 -0.596197E-07 0.185E-04 0.07 53.7 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.070 sec * total energy : -169.6583321 Eh change -0.2858428E-03 Eh gradient norm : 0.0143890 Eh/α predicted -0.3107323E-03 ( 8.71%) displ. norm : 0.3294904 α lambda -0.3852839E-03 maximum displ.: 0.1350591 α in ANC's #16, #6, #10, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -171.8723715 -0.171872E+03 0.729E-02 0.08 0.0 T 2 -171.8545562 0.178153E-01 0.457E-01 0.11 1.0 T 3 -171.8722641 -0.177079E-01 0.699E-02 0.07 1.0 T 4 -171.8724576 -0.193517E-03 0.611E-02 0.08 1.0 T 5 -171.8724587 -0.111897E-05 0.475E-02 0.08 1.0 T 6 -171.8726658 -0.207025E-03 0.738E-03 0.07 1.3 T 7 -171.8726607 0.502850E-05 0.105E-02 0.07 1.0 T 8 -171.8726704 -0.969512E-05 0.174E-03 0.07 5.7 T 9 -171.8726703 0.109300E-06 0.128E-03 0.07 7.8 T 10 -171.8726702 0.653998E-07 0.139E-03 0.07 7.2 T 11 -171.8726704 -0.171293E-06 0.677E-04 0.07 14.7 T 12 -171.8726705 -0.450722E-07 0.234E-04 0.07 42.6 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.070 sec * total energy : -169.6585621 Eh change -0.2299963E-03 Eh gradient norm : 0.0094346 Eh/α predicted -0.2135589E-03 ( -7.15%) displ. norm : 0.6083149 α lambda -0.3962142E-03 maximum displ.: 0.4632463 α in ANC's #1, #2, #3, ... * RMSD in coord.: 0.6357040 α energy gain -0.1728598E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9468414211484855E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010125 0.010225 0.010351 0.010392 0.010606 0.010686 0.010723 0.011061 0.011169 0.011176 0.011409 Highest eigenvalues 2.252452 2.253656 2.329932 2.330414 2.390688 2.426831 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -171.8698554 -0.171870E+03 0.685E-02 0.07 0.0 T 2 -171.8616729 0.818252E-02 0.331E-01 0.11 1.0 T 3 -171.8695208 -0.784794E-02 0.832E-02 0.07 1.0 T 4 -171.8700026 -0.481800E-03 0.317E-02 0.07 1.0 T 5 -171.8700238 -0.211270E-04 0.181E-02 0.07 1.0 T 6 -171.8700330 -0.921552E-05 0.644E-03 0.07 1.5 T 7 -171.8700317 0.132953E-05 0.609E-03 0.07 1.6 T 8 -171.8700340 -0.238356E-05 0.261E-03 0.07 3.8 T 9 -171.8700344 -0.337057E-06 0.115E-03 0.07 8.7 T 10 -171.8700345 -0.994301E-07 0.393E-04 0.07 25.3 T 11 -171.8700344 0.645530E-07 0.797E-04 0.07 12.5 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.070 sec * total energy : -169.6588684 Eh change -0.3063791E-03 Eh gradient norm : 0.0070257 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1020957 α lambda -0.2492534E-03 maximum displ.: 0.0392997 α in ANC's #22, #19, #9, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -171.8747650 -0.171875E+03 0.344E-02 0.07 0.0 T 2 -171.8746412 0.123803E-03 0.630E-02 0.07 1.0 T 3 -171.8742134 0.427740E-03 0.825E-02 0.07 1.0 T 4 -171.8747133 -0.499811E-03 0.281E-02 0.07 1.0 T 5 -171.8747721 -0.588495E-04 0.878E-03 0.07 1.1 T 6 -171.8747710 0.112350E-05 0.621E-03 0.07 1.6 T 7 -171.8747736 -0.262534E-05 0.144E-03 0.07 6.9 T 8 -171.8747733 0.280184E-06 0.184E-03 0.07 5.4 T 9 -171.8747735 -0.174511E-06 0.118E-03 0.07 8.5 T 10 -171.8747736 -0.129668E-06 0.201E-04 0.07 49.4 T 11 -171.8747736 -0.989075E-09 0.103E-04 0.07 96.4 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.070 sec * total energy : -169.6590494 Eh change -0.1809269E-03 Eh gradient norm : 0.0028620 Eh/α predicted -0.1263362E-03 ( -30.17%) displ. norm : 0.2272838 α lambda -0.3109041E-03 maximum displ.: 0.1028827 α in ANC's #19, #22, #9, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -171.8796509 -0.171880E+03 0.548E-02 0.07 0.0 T 2 -171.8758366 0.381423E-02 0.250E-01 0.07 1.0 T 3 -171.8788953 -0.305869E-02 0.896E-02 0.08 1.0 T 4 -171.8793827 -0.487415E-03 0.619E-02 0.07 1.0 T 5 -171.8795628 -0.180067E-03 0.410E-02 0.07 1.0 T 6 -171.8797059 -0.143100E-03 0.720E-03 0.07 1.4 T 7 -171.8797098 -0.390264E-05 0.343E-03 0.07 2.9 T 8 -171.8797104 -0.625163E-06 0.189E-03 0.07 5.3 T 9 -171.8797106 -0.194777E-06 0.539E-04 0.07 18.5 T 10 -171.8797106 0.386109E-07 0.850E-04 0.07 11.7 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6592668 Eh change -0.2173959E-03 Eh gradient norm : 0.0036262 Eh/α predicted -0.1635105E-03 ( -24.79%) displ. norm : 0.3001557 α lambda -0.2528505E-03 maximum displ.: 0.1583844 α in ANC's #19, #22, #9, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -171.8778035 -0.171878E+03 0.545E-02 0.07 0.0 T 2 -171.8737642 0.403923E-02 0.220E-01 0.10 1.0 T 3 -171.8776649 -0.390067E-02 0.664E-02 0.07 1.0 T 4 -171.8777602 -0.952747E-04 0.489E-02 0.07 1.0 T 5 -171.8778671 -0.106970E-03 0.242E-02 0.07 1.0 T 6 -171.8778695 -0.240628E-05 0.838E-03 0.07 1.2 T 7 -171.8778733 -0.379460E-05 0.394E-03 0.07 2.5 T 8 -171.8778742 -0.860190E-06 0.167E-03 0.07 6.0 T 9 -171.8778742 0.476419E-07 0.128E-03 0.07 7.8 T 10 -171.8778743 -0.104315E-06 0.463E-04 0.07 21.5 T 11 -171.8778743 0.323584E-08 0.452E-04 0.07 22.0 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.070 sec * total energy : -169.6594029 Eh change -0.1361853E-03 Eh gradient norm : 0.0060955 Eh/α predicted -0.1378185E-03 ( 1.20%) displ. norm : 0.1150437 α lambda -0.1216905E-03 maximum displ.: 0.0558910 α in ANC's #19, #1, #9, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -171.8764664 -0.171876E+03 0.231E-02 0.07 0.0 T 2 -171.8752248 0.124167E-02 0.116E-01 0.08 1.0 T 3 -171.8764808 -0.125610E-02 0.196E-02 0.07 1.0 T 4 -171.8764536 0.272446E-04 0.219E-02 0.07 1.0 T 5 -171.8764715 -0.178657E-04 0.139E-02 0.07 1.0 T 6 -171.8764826 -0.111599E-04 0.735E-03 0.07 1.4 T 7 -171.8764879 -0.524778E-05 0.145E-03 0.07 6.8 T 8 -171.8764879 0.832731E-08 0.102E-03 0.07 9.8 T 9 -171.8764879 -0.351282E-07 0.502E-04 0.07 19.8 T 10 -171.8764879 0.262875E-08 0.523E-04 0.07 19.0 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6594938 Eh change -0.9091050E-04 Eh gradient norm : 0.0024724 Eh/α predicted -0.6165221E-04 ( -32.18%) displ. norm : 0.2111103 α lambda -0.1032169E-03 maximum displ.: 0.0978543 α in ANC's #1, #19, #9, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -171.8748003 -0.171875E+03 0.350E-02 0.07 0.0 T 2 -171.8737731 0.102718E-02 0.112E-01 0.08 1.0 T 3 -171.8746013 -0.828232E-03 0.569E-02 0.07 1.0 T 4 -171.8747741 -0.172796E-03 0.344E-02 0.07 1.0 T 5 -171.8748101 -0.360310E-04 0.161E-02 0.07 1.0 T 6 -171.8748194 -0.924222E-05 0.661E-03 0.07 1.5 T 7 -171.8748230 -0.357824E-05 0.223E-03 0.07 4.5 T 8 -171.8748224 0.598330E-06 0.307E-03 0.07 3.2 T 9 -171.8748232 -0.835891E-06 0.648E-04 0.07 15.3 T 10 -171.8748232 -0.274480E-08 0.486E-04 0.07 20.5 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.070 sec * total energy : -169.6595656 Eh change -0.7178319E-04 Eh gradient norm : 0.0021954 Eh/α predicted -0.5390862E-04 ( -24.90%) displ. norm : 0.1761876 α lambda -0.6084549E-04 maximum displ.: 0.0928136 α in ANC's #1, #6, #9, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -171.8748643 -0.171875E+03 0.267E-02 0.07 0.0 T 2 -171.8747175 0.146884E-03 0.466E-02 0.08 1.0 T 3 -171.8745381 0.179344E-03 0.647E-02 0.07 1.0 T 4 -171.8748411 -0.302969E-03 0.245E-02 0.07 1.0 T 5 -171.8748556 -0.145713E-04 0.130E-02 0.07 1.0 T 6 -171.8748689 -0.132868E-04 0.373E-03 0.07 2.7 T 7 -171.8748691 -0.123059E-06 0.119E-03 0.07 8.4 T 8 -171.8748688 0.281263E-06 0.181E-03 0.07 5.5 T 9 -171.8748691 -0.306042E-06 0.525E-04 0.07 19.0 T 10 -171.8748691 -0.135022E-07 0.321E-04 0.07 31.0 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.070 sec * total energy : -169.6596143 Eh change -0.4868284E-04 Eh gradient norm : 0.0030754 Eh/α predicted -0.3138318E-04 ( -35.54%) displ. norm : 0.2188055 α lambda -0.7288902E-04 maximum displ.: 0.1192860 α in ANC's #1, #6, #9, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -171.8753062 -0.171875E+03 0.313E-02 0.07 0.0 T 2 -171.8752877 0.184682E-04 0.230E-02 0.07 1.0 T 3 -171.8739273 0.136044E-02 0.122E-01 0.08 1.0 T 4 -171.8752440 -0.131667E-02 0.302E-02 0.08 1.0 T 5 -171.8752967 -0.526875E-04 0.147E-02 0.08 1.0 T 6 -171.8753086 -0.119120E-04 0.320E-03 0.07 3.1 T 7 -171.8753091 -0.503405E-06 0.196E-03 0.07 5.1 T 8 -171.8753094 -0.276705E-06 0.593E-04 0.07 16.8 T 9 -171.8753094 -0.196860E-08 0.314E-04 0.07 31.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6596751 Eh change -0.6078334E-04 Eh gradient norm : 0.0028548 Eh/α predicted -0.3819126E-04 ( -37.17%) displ. norm : 0.2438451 α lambda -0.8890283E-04 maximum displ.: 0.1427919 α in ANC's #1, #6, #9, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -171.8766732 -0.171877E+03 0.338E-02 0.07 0.0 T 2 -171.8766427 0.304981E-04 0.321E-02 0.07 1.0 T 3 -171.8762559 0.386805E-03 0.737E-02 0.08 1.0 T 4 -171.8764875 -0.231587E-03 0.620E-02 0.07 1.0 T 5 -171.8766366 -0.149045E-03 0.216E-02 0.08 1.0 T 6 -171.8766792 -0.426414E-04 0.303E-03 0.08 3.3 T 7 -171.8766797 -0.462879E-06 0.148E-03 0.08 6.7 T 8 -171.8766797 -0.663103E-07 0.860E-04 0.08 11.6 T 9 -171.8766798 -0.481480E-07 0.265E-04 0.08 37.5 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6597461 Eh change -0.7101929E-04 Eh gradient norm : 0.0038551 Eh/α predicted -0.4709785E-04 ( -33.68%) displ. norm : 0.2490063 α lambda -0.8854584E-04 maximum displ.: 0.1519273 α in ANC's #1, #6, #9, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -171.8767388 -0.171877E+03 0.337E-02 0.07 0.0 T 2 -171.8767215 0.172981E-04 0.318E-02 0.08 1.0 T 3 -171.8766961 0.254330E-04 0.368E-02 0.08 1.0 T 4 -171.8762371 0.459022E-03 0.855E-02 0.07 1.0 T 5 -171.8766033 -0.366262E-03 0.373E-02 0.08 1.0 T 6 -171.8767451 -0.141758E-03 0.389E-03 0.07 2.6 T 7 -171.8767462 -0.115603E-05 0.126E-03 0.08 7.9 T 8 -171.8767462 -0.138704E-07 0.706E-04 0.08 14.1 T 9 -171.8767463 -0.232809E-07 0.248E-04 0.08 40.1 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.070 sec * total energy : -169.6598179 Eh change -0.7179444E-04 Eh gradient norm : 0.0027949 Eh/α predicted -0.4701830E-04 ( -34.51%) displ. norm : 0.2545586 α lambda -0.9332230E-04 maximum displ.: 0.1600400 α in ANC's #1, #6, #8, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -171.8771072 -0.171877E+03 0.361E-02 0.07 0.0 T 2 -171.8767218 0.385417E-03 0.822E-02 0.08 1.0 T 3 -171.8767997 -0.778345E-04 0.640E-02 0.07 1.0 T 4 -171.8769303 -0.130612E-03 0.539E-02 0.08 1.0 T 5 -171.8771137 -0.183398E-03 0.164E-02 0.07 1.0 T 6 -171.8771235 -0.978351E-05 0.424E-03 0.07 2.3 T 7 -171.8771241 -0.658967E-06 0.177E-03 0.07 5.6 T 8 -171.8771239 0.231200E-06 0.196E-03 0.07 5.1 T 9 -171.8771242 -0.315116E-06 0.387E-04 0.07 25.7 T 10 -171.8771242 -0.249887E-08 0.327E-04 0.07 30.4 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6598954 Eh change -0.7747874E-04 Eh gradient norm : 0.0028764 Eh/α predicted -0.4968555E-04 ( -35.87%) displ. norm : 0.2576414 α lambda -0.9272563E-04 maximum displ.: 0.1700628 α in ANC's #1, #6, #9, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -171.8760477 -0.171876E+03 0.389E-02 0.07 0.0 T 2 -171.8753068 0.740923E-03 0.106E-01 0.08 1.0 T 3 -171.8758064 -0.499599E-03 0.584E-02 0.07 1.0 T 4 -171.8759088 -0.102395E-03 0.507E-02 0.07 1.0 T 5 -171.8760616 -0.152742E-03 0.188E-02 0.07 1.0 T 6 -171.8760662 -0.461419E-05 0.399E-03 0.07 2.5 T 7 -171.8760665 -0.379043E-06 0.165E-03 0.07 6.0 T 8 -171.8760662 0.357254E-06 0.225E-03 0.07 4.4 T 9 -171.8760666 -0.433694E-06 0.428E-04 0.07 23.3 T 10 -171.8760666 -0.275813E-08 0.414E-04 0.07 24.0 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.070 sec * total energy : -169.6599720 Eh change -0.7656054E-04 Eh gradient norm : 0.0024396 Eh/α predicted -0.4944168E-04 ( -35.42%) displ. norm : 0.2254991 α lambda -0.7636590E-04 maximum displ.: 0.1551939 α in ANC's #1, #6, #9, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -171.8751422 -0.171875E+03 0.352E-02 0.07 0.0 T 2 -171.8744559 0.686289E-03 0.100E-01 0.08 1.0 T 3 -171.8749599 -0.503907E-03 0.506E-02 0.07 1.0 T 4 -171.8750036 -0.437445E-04 0.474E-02 0.07 1.0 T 5 -171.8751534 -0.149844E-03 0.148E-02 0.07 1.0 T 6 -171.8751547 -0.127300E-05 0.315E-03 0.07 3.2 T 7 -171.8751549 -0.214257E-06 0.125E-03 0.07 8.0 T 8 -171.8751549 0.644579E-07 0.125E-03 0.07 8.0 T 9 -171.8751550 -0.944498E-07 0.504E-04 0.07 19.7 T 10 -171.8751550 -0.171241E-07 0.256E-04 0.07 38.8 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.070 sec * total energy : -169.6600360 Eh change -0.6405454E-04 Eh gradient norm : 0.0025447 Eh/α predicted -0.4012628E-04 ( -37.36%) displ. norm : 0.1741460 α lambda -0.6192410E-04 maximum displ.: 0.1263173 α in ANC's #1, #6, #9, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -171.8747134 -0.171875E+03 0.274E-02 0.07 0.0 T 2 -171.8743826 0.330745E-03 0.671E-02 0.07 1.0 T 3 -171.8745993 -0.216724E-03 0.407E-02 0.07 1.0 T 4 -171.8747069 -0.107555E-03 0.227E-02 0.07 1.0 T 5 -171.8747181 -0.112241E-04 0.391E-03 0.07 2.5 T 6 -171.8747189 -0.791893E-06 0.240E-03 0.07 4.1 T 7 -171.8747190 -0.122732E-06 0.845E-04 0.07 11.8 T 8 -171.8747190 -0.181450E-08 0.567E-04 0.07 17.5 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -169.6600887 Eh change -0.5270621E-04 Eh gradient norm : 0.0024120 Eh/α predicted -0.3190322E-04 ( -39.47%) displ. norm : 0.1367752 α lambda -0.5256631E-04 maximum displ.: 0.1026442 α in ANC's #1, #6, #12, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -171.8749804 -0.171875E+03 0.216E-02 0.07 0.0 T 2 -171.8749209 0.595601E-04 0.317E-02 0.07 1.0 T 3 -171.8747431 0.177762E-03 0.548E-02 0.07 1.0 T 4 -171.8748981 -0.155011E-03 0.315E-02 0.07 1.0 T 5 -171.8749766 -0.785113E-04 0.103E-02 0.07 1.0 T 6 -171.8749823 -0.567211E-05 0.248E-03 0.07 4.0 T 7 -171.8749828 -0.503797E-06 0.992E-04 0.07 10.0 T 8 -171.8749829 -0.407872E-07 0.620E-04 0.07 16.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6601334 Eh change -0.4473122E-04 Eh gradient norm : 0.0018998 Eh/α predicted -0.2677677E-04 ( -40.14%) displ. norm : 0.1858628 α lambda -0.4616518E-04 maximum displ.: 0.1385262 α in ANC's #1, #12, #13, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -171.8755683 -0.171876E+03 0.295E-02 0.07 0.0 T 2 -171.8750660 0.502367E-03 0.777E-02 0.07 1.0 T 3 -171.8754883 -0.422376E-03 0.389E-02 0.07 1.0 T 4 -171.8754854 0.293987E-05 0.334E-02 0.07 1.0 T 5 -171.8755720 -0.865625E-04 0.138E-02 0.07 1.0 T 6 -171.8755773 -0.538736E-05 0.384E-03 0.07 2.6 T 7 -171.8755776 -0.228266E-06 0.104E-03 0.07 9.6 T 8 -171.8755776 0.879186E-08 0.953E-04 0.07 10.4 T 9 -171.8755776 -0.366920E-07 0.414E-04 0.07 24.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.069 sec * total energy : -169.6601875 Eh change -0.5405389E-04 Eh gradient norm : 0.0017121 Eh/α predicted -0.2343714E-04 ( -56.64%) displ. norm : 0.1374347 α lambda -0.3119177E-04 maximum displ.: 0.1031341 α in ANC's #1, #13, #12, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -171.8758577 -0.171876E+03 0.215E-02 0.07 0.0 T 2 -171.8753189 0.538866E-03 0.762E-02 0.07 1.0 T 3 -171.8758642 -0.545371E-03 0.161E-02 0.07 1.0 T 4 -171.8757913 0.729351E-04 0.278E-02 0.07 1.0 T 5 -171.8758547 -0.633869E-04 0.101E-02 0.07 1.0 T 6 -171.8758639 -0.925695E-05 0.364E-03 0.07 2.7 T 7 -171.8758653 -0.133604E-05 0.960E-04 0.07 10.4 T 8 -171.8758652 0.580131E-07 0.104E-03 0.07 9.6 T 9 -171.8758653 -0.780951E-07 0.264E-04 0.07 37.6 T 10 -171.8758653 -0.260906E-08 0.131E-04 0.07 75.8 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.070 sec * total energy : -169.6602280 Eh change -0.4045814E-04 Eh gradient norm : 0.0015380 Eh/α predicted -0.1572848E-04 ( -61.12%) displ. norm : 0.1422230 α lambda -0.3292073E-04 maximum displ.: 0.1023839 α in ANC's #1, #13, #11, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -171.8760412 -0.171876E+03 0.254E-02 0.07 0.0 T 2 -171.8743819 0.165928E-02 0.140E-01 0.07 1.0 T 3 -171.8760565 -0.167465E-02 0.172E-02 0.07 1.0 T 4 -171.8760006 0.559885E-04 0.297E-02 0.07 1.0 T 5 -171.8760484 -0.478749E-04 0.118E-02 0.07 1.0 T 6 -171.8760583 -0.990620E-05 0.474E-03 0.07 2.1 T 7 -171.8760603 -0.200369E-05 0.598E-04 0.07 16.7 T 8 -171.8760603 -0.622862E-08 0.349E-04 0.07 28.5 T 9 -171.8760603 0.581690E-08 0.321E-04 0.07 31.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6602687 Eh change -0.4076596E-04 Eh gradient norm : 0.0012122 Eh/α predicted -0.1661201E-04 ( -59.25%) displ. norm : 0.1440240 α lambda -0.2939360E-04 maximum displ.: 0.1041765 α in ANC's #1, #13, #11, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -171.8760994 -0.171876E+03 0.261E-02 0.07 0.0 T 2 -171.8734410 0.265843E-02 0.171E-01 0.07 1.0 T 3 -171.8760426 -0.260167E-02 0.305E-02 0.07 1.0 T 4 -171.8760729 -0.303199E-04 0.269E-02 0.07 1.0 T 5 -171.8760142 0.586996E-04 0.324E-02 0.07 1.0 T 6 -171.8761295 -0.115297E-03 0.308E-03 0.07 3.2 T 7 -171.8761298 -0.214567E-06 0.801E-04 0.07 12.4 T 8 -171.8761298 -0.125169E-08 0.652E-04 0.07 15.3 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6603038 Eh change -0.3504119E-04 Eh gradient norm : 0.0012193 Eh/α predicted -0.1483337E-04 ( -57.67%) displ. norm : 0.1112663 α lambda -0.2031527E-04 maximum displ.: 0.0854623 α in ANC's #1, #13, #11, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -171.8760659 -0.171876E+03 0.192E-02 0.07 0.0 T 2 -171.8747939 0.127202E-02 0.122E-01 0.06 1.0 T 3 -171.8760792 -0.128535E-02 0.104E-02 0.07 1.0 T 4 -171.8760104 0.688473E-04 0.287E-02 0.07 1.0 T 5 -171.8760618 -0.514069E-04 0.135E-02 0.07 1.0 T 6 -171.8760771 -0.153703E-04 0.462E-03 0.07 2.2 T 7 -171.8760796 -0.243924E-05 0.104E-03 0.07 9.6 T 8 -171.8760797 -0.125034E-06 0.392E-04 0.07 25.4 T 9 -171.8760797 -0.135362E-07 0.146E-04 0.07 68.1 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.070 sec * total energy : -169.6603307 Eh change -0.2689601E-04 Eh gradient norm : 0.0010428 Eh/α predicted -0.1021531E-04 ( -62.02%) displ. norm : 0.0940676 α lambda -0.1865469E-04 maximum displ.: 0.0742886 α in ANC's #1, #13, #6, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -171.8761361 -0.171876E+03 0.128E-02 0.07 0.0 T 2 -171.8759253 0.210751E-03 0.499E-02 0.06 1.0 T 3 -171.8761344 -0.209048E-03 0.111E-02 0.07 1.0 T 4 -171.8761078 0.265708E-04 0.186E-02 0.07 1.0 T 5 -171.8761373 -0.295296E-04 0.447E-03 0.07 2.2 T 6 -171.8761382 -0.898238E-06 0.220E-03 0.07 4.5 T 7 -171.8761387 -0.478294E-06 0.414E-04 0.07 24.0 T 8 -171.8761387 -0.962538E-08 0.243E-04 0.07 41.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -169.6603567 Eh change -0.2602275E-04 Eh gradient norm : 0.0008899 Eh/α predicted -0.9368668E-05 ( -64.00%) displ. norm : 0.1079694 α lambda -0.2277395E-04 maximum displ.: 0.0840265 α in ANC's #1, #6, #14, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -171.8760227 -0.171876E+03 0.132E-02 0.07 0.0 T 2 -171.8760123 0.103853E-04 0.143E-02 0.07 1.0 T 3 -171.8758736 0.138685E-03 0.425E-02 0.06 1.0 T 4 -171.8760084 -0.134780E-03 0.165E-02 0.07 1.0 T 5 -171.8760128 -0.444760E-05 0.110E-02 0.07 1.0 T 6 -171.8760231 -0.102320E-04 0.228E-03 0.07 4.4 T 7 -171.8760232 -0.191293E-06 0.143E-03 0.07 7.0 T 8 -171.8760234 -0.191738E-06 0.357E-04 0.07 27.8 T 9 -171.8760234 -0.309348E-08 0.171E-04 0.07 58.2 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6603878 Eh change -0.3108411E-04 Eh gradient norm : 0.0007136 Eh/α predicted -0.1144818E-04 ( -63.17%) displ. norm : 0.1337079 α lambda -0.2611166E-04 maximum displ.: 0.1024743 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -171.8759892 -0.171876E+03 0.161E-02 0.06 0.0 T 2 -171.8759882 0.105081E-05 0.130E-02 0.06 1.0 T 3 -171.8759849 0.333343E-05 0.145E-02 0.06 1.0 T 4 -171.8758670 0.117912E-03 0.369E-02 0.07 1.0 T 5 -171.8759895 -0.122528E-03 0.100E-02 0.06 1.0 T 6 -171.8759901 -0.670839E-06 0.219E-03 0.06 4.5 T 7 -171.8759904 -0.225453E-06 0.133E-03 0.06 7.5 T 8 -171.8759905 -0.126500E-06 0.493E-04 0.06 20.2 T 9 -171.8759905 -0.170979E-08 0.198E-04 0.06 50.2 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6604223 Eh change -0.3449067E-04 Eh gradient norm : 0.0008057 Eh/α predicted -0.1316327E-04 ( -61.84%) displ. norm : 0.1398542 α lambda -0.2475744E-04 maximum displ.: 0.1077934 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -171.8759426 -0.171876E+03 0.173E-02 0.06 0.0 T 2 -171.8753848 0.557794E-03 0.823E-02 0.07 1.0 T 3 -171.8759385 -0.553756E-03 0.149E-02 0.06 1.0 T 4 -171.8759341 0.438187E-05 0.165E-02 0.06 1.0 T 5 -171.8759441 -0.998334E-05 0.927E-03 0.06 1.1 T 6 -171.8759475 -0.335805E-05 0.429E-03 0.06 2.3 T 7 -171.8759493 -0.177939E-05 0.144E-03 0.06 6.9 T 8 -171.8759494 -0.175453E-06 0.483E-04 0.06 20.6 T 9 -171.8759495 -0.986873E-08 0.161E-04 0.06 61.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6604547 Eh change -0.3248592E-04 Eh gradient norm : 0.0009715 Eh/α predicted -0.1248773E-04 ( -61.56%) displ. norm : 0.1246766 α lambda -0.2094532E-04 maximum displ.: 0.0978103 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -171.8758761 -0.171876E+03 0.140E-02 0.06 0.0 T 2 -171.8758177 0.584098E-04 0.334E-02 0.06 1.0 T 3 -171.8757866 0.311302E-04 0.316E-02 0.06 1.0 T 4 -171.8757353 0.512965E-04 0.363E-02 0.07 1.0 T 5 -171.8758729 -0.137612E-03 0.979E-03 0.06 1.0 T 6 -171.8758775 -0.457037E-05 0.996E-04 0.06 10.0 T 7 -171.8758775 -0.660480E-07 0.567E-04 0.06 17.5 T 8 -171.8758775 -0.114361E-07 0.307E-04 0.06 32.4 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6604838 Eh change -0.2902952E-04 Eh gradient norm : 0.0009333 Eh/α predicted -0.1054634E-04 ( -63.67%) displ. norm : 0.1148700 α lambda -0.2019624E-04 maximum displ.: 0.0912644 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -171.8760161 -0.171876E+03 0.120E-02 0.06 0.0 T 2 -171.8759320 0.841301E-04 0.356E-02 0.06 1.0 T 3 -171.8759676 -0.355782E-04 0.241E-02 0.06 1.0 T 4 -171.8759894 -0.218005E-04 0.173E-02 0.06 1.0 T 5 -171.8760172 -0.278113E-04 0.443E-03 0.06 2.2 T 6 -171.8760175 -0.358285E-06 0.150E-03 0.06 6.6 T 7 -171.8760176 -0.919069E-07 0.505E-04 0.06 19.7 T 8 -171.8760176 -0.256830E-08 0.344E-04 0.06 28.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6605124 Eh change -0.2864168E-04 Eh gradient norm : 0.0007568 Eh/α predicted -0.1015905E-04 ( -64.53%) displ. norm : 0.1219915 α lambda -0.2256357E-04 maximum displ.: 0.0969320 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -171.8760795 -0.171876E+03 0.135E-02 0.06 0.0 T 2 -171.8760623 0.172246E-04 0.241E-02 0.06 1.0 T 3 -171.8760012 0.611030E-04 0.305E-02 0.06 1.0 T 4 -171.8759560 0.452177E-04 0.339E-02 0.06 1.0 T 5 -171.8760802 -0.124239E-03 0.405E-03 0.06 2.5 T 6 -171.8760770 0.316409E-05 0.578E-03 0.06 1.7 T 7 -171.8760807 -0.362438E-05 0.548E-04 0.06 18.1 T 8 -171.8760807 -0.953372E-08 0.457E-04 0.06 21.8 T 9 -171.8760807 -0.167437E-07 0.134E-04 0.06 74.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6605442 Eh change -0.3181007E-04 Eh gradient norm : 0.0006033 Eh/α predicted -0.1136131E-04 ( -64.28%) displ. norm : 0.1378652 α lambda -0.2485791E-04 maximum displ.: 0.1095250 α in ANC's #1, #6, #8, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -171.8760226 -0.171876E+03 0.158E-02 0.06 0.0 T 2 -171.8758092 0.213450E-03 0.563E-02 0.06 1.0 T 3 -171.8759609 -0.151679E-03 0.272E-02 0.06 1.0 T 4 -171.8759566 0.427511E-05 0.260E-02 0.06 1.0 T 5 -171.8760251 -0.684814E-04 0.523E-03 0.06 1.9 T 6 -171.8760232 0.189139E-05 0.567E-03 0.06 1.8 T 7 -171.8760263 -0.310671E-05 0.659E-04 0.06 15.1 T 8 -171.8760263 -0.309053E-07 0.311E-04 0.06 32.0 T 9 -171.8760263 -0.189843E-08 0.169E-04 0.06 58.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6605786 Eh change -0.3442461E-04 Eh gradient norm : 0.0004924 Eh/α predicted -0.1253663E-04 ( -63.58%) displ. norm : 0.1395848 α lambda -0.2321654E-04 maximum displ.: 0.1115966 α in ANC's #1, #8, #10, ... * RMSD in coord.: 0.3341449 α energy gain -0.2016597E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9847713410109763E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010155 0.010265 0.010408 0.010452 0.010597 0.010694 0.010742 0.011058 0.011205 0.011277 0.011485 Highest eigenvalues 2.255022 2.255155 2.333597 2.334047 2.388832 2.422285 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -171.8761908 -0.171876E+03 0.157E-02 0.06 0.0 T 2 -171.8761904 0.438160E-06 0.151E-02 0.06 1.0 T 3 -171.8761763 0.140638E-04 0.190E-02 0.06 1.0 T 4 -171.8759297 0.246562E-03 0.520E-02 0.06 1.0 T 5 -171.8761914 -0.261656E-03 0.625E-03 0.06 1.6 T 6 -171.8761898 0.161554E-05 0.481E-03 0.06 2.1 T 7 -171.8761921 -0.234827E-05 0.508E-04 0.06 19.6 T 8 -171.8761921 -0.811607E-08 0.401E-04 0.06 24.8 T 9 -171.8761921 -0.271874E-08 0.150E-04 0.06 66.4 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6606104 Eh change -0.3171213E-04 Eh gradient norm : 0.0005468 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0436724 α lambda -0.3544745E-06 maximum displ.: 0.0412989 α in ANC's #1, #2, #20, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -171.8762391 -0.171876E+03 0.716E-03 0.06 0.0 T 2 -171.8760187 0.220451E-03 0.513E-02 0.06 1.0 T 3 -171.8762415 -0.222806E-03 0.462E-03 0.06 2.2 T 4 -171.8762410 0.499140E-06 0.373E-03 0.06 2.7 T 5 -171.8762415 -0.560840E-06 0.257E-03 0.06 3.9 T 6 -171.8762417 -0.160355E-06 0.126E-03 0.06 7.9 T 7 -171.8762417 -0.602966E-07 0.230E-04 0.06 43.2 T 8 -171.8762417 0.272203E-08 0.271E-04 0.06 36.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -169.6606231 Eh change -0.1273218E-04 Eh gradient norm : 0.0004459 Eh/α predicted -0.4685127E-05 ( -63.20%) displ. norm : 0.0574958 α lambda -0.1142194E-04 maximum displ.: 0.0503627 α in ANC's #1, #2, #14, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -171.8762889 -0.171876E+03 0.868E-03 0.06 0.0 T 2 -171.8761582 0.130701E-03 0.423E-02 0.06 1.0 T 3 -171.8762747 -0.116479E-03 0.139E-02 0.06 1.0 T 4 -171.8762882 -0.134899E-04 0.575E-03 0.06 1.7 T 5 -171.8762886 -0.440705E-06 0.452E-03 0.06 2.2 T 6 -171.8762905 -0.190013E-05 0.571E-04 0.06 17.4 T 7 -171.8762904 0.615371E-07 0.946E-04 0.06 10.5 T 8 -171.8762905 -0.838183E-07 0.273E-04 0.06 36.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6606387 Eh change -0.1564731E-04 Eh gradient norm : 0.0005241 Eh/α predicted -0.5727259E-05 ( -63.40%) displ. norm : 0.0749553 α lambda -0.1331329E-04 maximum displ.: 0.0628214 α in ANC's #1, #2, #17, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -171.8762876 -0.171876E+03 0.958E-03 0.06 0.0 T 2 -171.8762270 0.606050E-04 0.317E-02 0.06 1.0 T 3 -171.8762550 -0.279511E-04 0.191E-02 0.06 1.0 T 4 -171.8762624 -0.746099E-05 0.165E-02 0.06 1.0 T 5 -171.8762862 -0.238253E-04 0.589E-03 0.06 1.7 T 6 -171.8762886 -0.233594E-05 0.166E-03 0.06 6.0 T 7 -171.8762887 -0.884191E-07 0.460E-04 0.06 21.6 T 8 -171.8762887 -0.114412E-08 0.268E-04 0.06 37.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -169.6606566 Eh change -0.1783580E-04 Eh gradient norm : 0.0005173 Eh/α predicted -0.6673549E-05 ( -62.58%) displ. norm : 0.0837668 α lambda -0.1343427E-04 maximum displ.: 0.0687824 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -171.8762454 -0.171876E+03 0.933E-03 0.06 0.0 T 2 -171.8762456 -0.152171E-06 0.755E-03 0.06 1.3 T 3 -171.8762458 -0.243133E-06 0.630E-03 0.06 1.6 T 4 -171.8762456 0.167887E-06 0.254E-03 0.06 3.9 T 5 -171.8762399 0.577824E-05 0.822E-03 0.06 1.2 T 6 -171.8762457 -0.588472E-05 0.147E-03 0.06 6.8 T 7 -171.8762459 -0.128431E-06 0.832E-04 0.06 12.0 T 8 -171.8762459 -0.603316E-07 0.271E-04 0.06 36.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -169.6606751 Eh change -0.1854893E-04 Eh gradient norm : 0.0004864 Eh/α predicted -0.6741759E-05 ( -63.65%) displ. norm : 0.0902229 α lambda -0.1367285E-04 maximum displ.: 0.0727455 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -171.8762404 -0.171876E+03 0.921E-03 0.06 0.0 T 2 -171.8762404 -0.222676E-07 0.822E-03 0.06 1.2 T 3 -171.8762403 0.146288E-06 0.751E-03 0.06 1.3 T 4 -171.8762171 0.232024E-04 0.151E-02 0.06 1.0 T 5 -171.8762404 -0.232727E-04 0.394E-03 0.06 2.5 T 6 -171.8762407 -0.336177E-06 0.134E-03 0.06 7.4 T 7 -171.8762408 -0.690402E-07 0.320E-04 0.06 31.1 T 8 -171.8762408 -0.172253E-08 0.206E-04 0.06 48.4 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -169.6606946 Eh change -0.1948202E-04 Eh gradient norm : 0.0004333 Eh/α predicted -0.6864769E-05 ( -64.76%) displ. norm : 0.1012413 α lambda -0.1512989E-04 maximum displ.: 0.0798371 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -171.8762668 -0.171876E+03 0.946E-03 0.06 0.0 T 2 -171.8762653 0.152342E-05 0.753E-03 0.06 1.3 T 3 -171.8761853 0.800109E-04 0.306E-02 0.06 1.0 T 4 -171.8762667 -0.814361E-04 0.880E-03 0.06 1.1 T 5 -171.8762622 0.451122E-05 0.704E-03 0.06 1.4 T 6 -171.8762663 -0.411432E-05 0.281E-03 0.06 3.5 T 7 -171.8762672 -0.854731E-06 0.492E-04 0.06 20.2 T 8 -171.8762672 -0.205914E-07 0.243E-04 0.06 41.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6607165 Eh change -0.2188678E-04 Eh gradient norm : 0.0003784 Eh/α predicted -0.7600980E-05 ( -65.27%) displ. norm : 0.1210846 α lambda -0.1787839E-04 maximum displ.: 0.0934724 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -171.8762546 -0.171876E+03 0.114E-02 0.06 0.0 T 2 -171.8762209 0.336663E-04 0.179E-02 0.06 1.0 T 3 -171.8761547 0.662163E-04 0.373E-02 0.06 1.0 T 4 -171.8762335 -0.787778E-04 0.151E-02 0.06 1.0 T 5 -171.8762394 -0.592767E-05 0.121E-02 0.06 1.0 T 6 -171.8762547 -0.152599E-04 0.293E-03 0.06 3.4 T 7 -171.8762555 -0.840483E-06 0.416E-04 0.06 23.9 T 8 -171.8762555 -0.671591E-08 0.248E-04 0.06 40.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6607426 Eh change -0.2606963E-04 Eh gradient norm : 0.0003553 Eh/α predicted -0.8998505E-05 ( -65.48%) displ. norm : 0.1482188 α lambda -0.2150866E-04 maximum displ.: 0.1127807 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -171.8762034 -0.171876E+03 0.133E-02 0.06 0.0 T 2 -171.8760400 0.163421E-03 0.406E-02 0.06 1.0 T 3 -171.8761947 -0.154757E-03 0.184E-02 0.06 1.0 T 4 -171.8761744 0.203077E-04 0.187E-02 0.06 1.0 T 5 -171.8761897 -0.153336E-04 0.123E-02 0.06 1.0 T 6 -171.8762036 -0.138192E-04 0.448E-03 0.06 2.2 T 7 -171.8762058 -0.222737E-05 0.442E-04 0.06 22.5 T 8 -171.8762058 -0.106063E-07 0.280E-04 0.06 35.5 T 9 -171.8762058 -0.252064E-08 0.166E-04 0.06 59.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6607738 Eh change -0.3123892E-04 Eh gradient norm : 0.0003640 Eh/α predicted -0.1086155E-04 ( -65.23%) displ. norm : 0.1759919 α lambda -0.2492500E-04 maximum displ.: 0.1326747 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -171.8761739 -0.171876E+03 0.147E-02 0.06 0.0 T 2 -171.8759471 0.226803E-03 0.468E-02 0.06 1.0 T 3 -171.8761736 -0.226463E-03 0.162E-02 0.06 1.0 T 4 -171.8761245 0.490977E-04 0.229E-02 0.06 1.0 T 5 -171.8761603 -0.358632E-04 0.129E-02 0.06 1.0 T 6 -171.8761744 -0.140260E-04 0.507E-03 0.06 2.0 T 7 -171.8761772 -0.283521E-05 0.588E-04 0.06 16.9 T 8 -171.8761772 -0.213650E-07 0.384E-04 0.06 25.9 T 9 -171.8761772 -0.699075E-08 0.156E-04 0.06 63.6 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6608100 Eh change -0.3623452E-04 Eh gradient norm : 0.0003812 Eh/α predicted -0.1263575E-04 ( -65.13%) displ. norm : 0.2000348 α lambda -0.2781376E-04 maximum displ.: 0.1498572 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -171.8761419 -0.171876E+03 0.157E-02 0.06 0.0 T 2 -171.8761329 0.898464E-05 0.137E-02 0.06 1.0 T 3 -171.8758460 0.286882E-03 0.569E-02 0.06 1.0 T 4 -171.8761285 -0.282444E-03 0.138E-02 0.06 1.0 T 5 -171.8761396 -0.111249E-04 0.731E-03 0.06 1.4 T 6 -171.8761390 0.624889E-06 0.636E-03 0.06 1.6 T 7 -171.8761433 -0.430396E-05 0.865E-04 0.06 11.5 T 8 -171.8761433 -0.386529E-07 0.697E-04 0.06 14.3 T 9 -171.8761434 -0.439525E-07 0.167E-04 0.06 59.4 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.070 sec * total energy : -169.6608507 Eh change -0.4069539E-04 Eh gradient norm : 0.0004093 Eh/α predicted -0.1415536E-04 ( -65.22%) displ. norm : 0.2205483 α lambda -0.3062882E-04 maximum displ.: 0.1643604 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -171.8761178 -0.171876E+03 0.171E-02 0.06 0.0 T 2 -171.8760028 0.115057E-03 0.446E-02 0.06 1.0 T 3 -171.8759935 0.929752E-05 0.378E-02 0.06 1.0 T 4 -171.8759958 -0.236238E-05 0.350E-02 0.06 1.0 T 5 -171.8761191 -0.123296E-03 0.545E-03 0.06 1.8 T 6 -171.8761174 0.172329E-05 0.552E-03 0.06 1.8 T 7 -171.8761204 -0.301589E-05 0.104E-03 0.06 9.5 T 8 -171.8761205 -0.868313E-07 0.590E-04 0.06 16.9 T 9 -171.8761205 -0.252963E-07 0.178E-04 0.06 55.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6608961 Eh change -0.4535622E-04 Eh gradient norm : 0.0004341 Eh/α predicted -0.1564686E-04 ( -65.50%) displ. norm : 0.2528011 α lambda -0.3578750E-04 maximum displ.: 0.1877039 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -171.8760544 -0.171876E+03 0.200E-02 0.06 0.0 T 2 -171.8756344 0.420068E-03 0.769E-02 0.06 1.0 T 3 -171.8759795 -0.345178E-03 0.307E-02 0.06 1.0 T 4 -171.8759719 0.768785E-05 0.307E-02 0.06 1.0 T 5 -171.8760602 -0.883444E-04 0.405E-03 0.06 2.5 T 6 -171.8760593 0.874478E-06 0.390E-03 0.06 2.5 T 7 -171.8760606 -0.126787E-05 0.966E-04 0.06 10.3 T 8 -171.8760607 -0.582224E-07 0.517E-04 0.06 19.3 T 9 -171.8760607 0.298704E-08 0.313E-04 0.06 31.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.070 sec * total energy : -169.6609490 Eh change -0.5290817E-04 Eh gradient norm : 0.0004637 Eh/α predicted -0.1840424E-04 ( -65.21%) displ. norm : 0.2761576 α lambda -0.3961566E-04 maximum displ.: 0.2050283 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -171.8760238 -0.171876E+03 0.244E-02 0.05 0.0 T 2 -171.8743535 0.167033E-02 0.146E-01 0.07 1.0 T 3 -171.8760160 -0.166249E-02 0.207E-02 0.05 1.0 T 4 -171.8760292 -0.131419E-04 0.172E-02 0.06 1.0 T 5 -171.8760410 -0.118375E-04 0.623E-03 0.06 1.6 T 6 -171.8760425 -0.147745E-05 0.355E-03 0.06 2.8 T 7 -171.8760434 -0.971578E-06 0.786E-04 0.06 12.7 T 8 -171.8760435 -0.163212E-07 0.637E-04 0.06 15.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.069 sec * total energy : -169.6610077 Eh change -0.5871961E-04 Eh gradient norm : 0.0004870 Eh/α predicted -0.2048045E-04 ( -65.12%) displ. norm : 0.2906330 α lambda -0.4214019E-04 maximum displ.: 0.2164168 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -171.8760073 -0.171876E+03 0.253E-02 0.05 0.0 T 2 -171.8740707 0.193661E-02 0.155E-01 0.07 1.0 T 3 -171.8760186 -0.194796E-02 0.169E-02 0.05 1.0 T 4 -171.8760281 -0.949025E-05 0.145E-02 0.05 1.0 T 5 -171.8760236 0.452082E-05 0.873E-03 0.05 1.1 T 6 -171.8760294 -0.580121E-05 0.300E-03 0.05 3.3 T 7 -171.8760299 -0.556502E-06 0.863E-04 0.05 11.5 T 8 -171.8760300 -0.103180E-07 0.571E-04 0.05 17.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6610693 Eh change -0.6156398E-04 Eh gradient norm : 0.0004837 Eh/α predicted -0.2186192E-04 ( -64.49%) displ. norm : 0.2751823 α lambda -0.3954767E-04 maximum displ.: 0.2070072 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -171.8760793 -0.171876E+03 0.258E-02 0.05 0.0 T 2 -171.8733884 0.269086E-02 0.181E-01 0.07 1.0 T 3 -171.8761085 -0.272005E-02 0.127E-02 0.05 1.0 T 4 -171.8760796 0.288449E-04 0.207E-02 0.05 1.0 T 5 -171.8761053 -0.256697E-04 0.814E-03 0.05 1.2 T 6 -171.8761098 -0.452308E-05 0.309E-03 0.05 3.2 T 7 -171.8761099 -0.115111E-06 0.104E-03 0.05 9.6 T 8 -171.8761100 -0.257511E-07 0.448E-04 0.05 22.2 T 9 -171.8761099 0.141464E-07 0.461E-04 0.05 21.6 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6611271 Eh change -0.5782167E-04 Eh gradient norm : 0.0004403 Eh/α predicted -0.2044307E-04 ( -64.64%) displ. norm : 0.2456084 α lambda -0.3523108E-04 maximum displ.: 0.1869762 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -171.8761214 -0.171876E+03 0.244E-02 0.05 0.0 T 2 -171.8732155 0.290585E-02 0.188E-01 0.07 1.0 T 3 -171.8761515 -0.293602E-02 0.111E-02 0.05 1.0 T 4 -171.8761143 0.372247E-04 0.214E-02 0.05 1.0 T 5 -171.8761508 -0.365301E-04 0.677E-03 0.05 1.5 T 6 -171.8761534 -0.259858E-05 0.343E-03 0.05 2.9 T 7 -171.8761539 -0.426808E-06 0.936E-04 0.05 10.6 T 8 -171.8761539 -0.100551E-07 0.510E-04 0.05 19.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -169.6611788 Eh change -0.5170466E-04 Eh gradient norm : 0.0004531 Eh/α predicted -0.1808846E-04 ( -65.02%) displ. norm : 0.2090536 α lambda -0.3033889E-04 maximum displ.: 0.1618901 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -171.8762345 -0.171876E+03 0.187E-02 0.05 0.0 T 2 -171.8747129 0.152166E-02 0.135E-01 0.06 1.0 T 3 -171.8762496 -0.153678E-02 0.903E-03 0.05 1.1 T 4 -171.8762037 0.458951E-04 0.219E-02 0.05 1.0 T 5 -171.8762491 -0.453764E-04 0.516E-03 0.05 1.9 T 6 -171.8762503 -0.116126E-05 0.313E-03 0.05 3.2 T 7 -171.8762510 -0.746694E-06 0.827E-04 0.05 12.0 T 8 -171.8762510 0.299779E-07 0.698E-04 0.05 14.2 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6612236 Eh change -0.4475259E-04 Eh gradient norm : 0.0004055 Eh/α predicted -0.1546738E-04 ( -65.44%) displ. norm : 0.1777159 α lambda -0.2660382E-04 maximum displ.: 0.1398950 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -171.8763591 -0.171876E+03 0.158E-02 0.05 0.0 T 2 -171.8752044 0.115465E-02 0.117E-01 0.06 1.0 T 3 -171.8763695 -0.116506E-02 0.791E-03 0.05 1.3 T 4 -171.8763369 0.325810E-04 0.188E-02 0.05 1.0 T 5 -171.8763709 -0.339799E-04 0.375E-03 0.05 2.7 T 6 -171.8763703 0.537792E-06 0.351E-03 0.05 2.8 T 7 -171.8763714 -0.101739E-05 0.718E-04 0.05 13.9 T 8 -171.8763713 0.189099E-07 0.645E-04 0.05 15.4 T 9 -171.8763714 -0.335156E-07 0.260E-04 0.05 38.2 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.070 sec * total energy : -169.6612631 Eh change -0.3959029E-04 Eh gradient norm : 0.0004217 Eh/α predicted -0.1349168E-04 ( -65.92%) displ. norm : 0.1580620 α lambda -0.2462083E-04 maximum displ.: 0.1261620 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -171.8764376 -0.171876E+03 0.113E-02 0.05 0.0 T 2 -171.8762691 0.168452E-03 0.449E-02 0.05 1.0 T 3 -171.8764361 -0.167027E-03 0.959E-03 0.05 1.0 T 4 -171.8764280 0.818889E-05 0.124E-02 0.05 1.0 T 5 -171.8764396 -0.116748E-04 0.278E-03 0.05 3.6 T 6 -171.8764392 0.462385E-06 0.281E-03 0.05 3.5 T 7 -171.8764398 -0.662608E-06 0.411E-04 0.05 24.2 T 8 -171.8764398 0.209719E-07 0.524E-04 0.05 19.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6612999 Eh change -0.3670874E-04 Eh gradient norm : 0.0003720 Eh/α predicted -0.1245004E-04 ( -66.08%) displ. norm : 0.1476500 α lambda -0.2395554E-04 maximum displ.: 0.1189312 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -171.8764786 -0.171876E+03 0.121E-02 0.05 0.0 T 2 -171.8759967 0.481877E-03 0.751E-02 0.06 1.0 T 3 -171.8764826 -0.485905E-03 0.653E-03 0.05 1.5 T 4 -171.8764400 0.426935E-04 0.201E-02 0.05 1.0 T 5 -171.8764832 -0.432587E-04 0.353E-03 0.05 2.8 T 6 -171.8764831 0.863058E-07 0.277E-03 0.05 3.6 T 7 -171.8764838 -0.708622E-06 0.566E-04 0.05 17.6 T 8 -171.8764838 0.101621E-07 0.461E-04 0.05 21.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.069 sec * total energy : -169.6613356 Eh change -0.3577985E-04 Eh gradient norm : 0.0003645 Eh/α predicted -0.1209413E-04 ( -66.20%) displ. norm : 0.1437850 α lambda -0.2420006E-04 maximum displ.: 0.1164714 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -171.8765359 -0.171877E+03 0.109E-02 0.05 0.0 T 2 -171.8764787 0.572627E-04 0.267E-02 0.05 1.0 T 3 -171.8765188 -0.400758E-04 0.164E-02 0.05 1.0 T 4 -171.8765279 -0.918387E-05 0.118E-02 0.05 1.0 T 5 -171.8765358 -0.787574E-05 0.421E-03 0.05 2.4 T 6 -171.8765364 -0.597992E-06 0.268E-03 0.05 3.7 T 7 -171.8765371 -0.670614E-06 0.391E-04 0.05 25.4 T 8 -171.8765371 0.605104E-08 0.349E-04 0.05 28.5 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6613718 Eh change -0.3617589E-04 Eh gradient norm : 0.0003566 Eh/α predicted -0.1221551E-04 ( -66.23%) displ. norm : 0.1506857 α lambda -0.2606154E-04 maximum displ.: 0.1221836 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -171.8765755 -0.171877E+03 0.121E-02 0.05 0.0 T 2 -171.8765756 -0.108531E-06 0.836E-03 0.05 1.2 T 3 -171.8765695 0.614870E-05 0.158E-02 0.05 1.0 T 4 -171.8765282 0.413174E-04 0.245E-02 0.05 1.0 T 5 -171.8765693 -0.410982E-04 0.889E-03 0.05 1.1 T 6 -171.8765761 -0.689326E-05 0.153E-03 0.05 6.5 T 7 -171.8765762 -0.155968E-07 0.764E-04 0.05 13.0 T 8 -171.8765762 -0.178702E-07 0.614E-04 0.05 16.2 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -169.6614107 Eh change -0.3888119E-04 Eh gradient norm : 0.0003623 Eh/α predicted -0.1316526E-04 ( -66.14%) displ. norm : 0.1622181 α lambda -0.2848557E-04 maximum displ.: 0.1312818 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -171.8765937 -0.171877E+03 0.140E-02 0.05 0.0 T 2 -171.8765741 0.196467E-04 0.182E-02 0.05 1.0 T 3 -171.8764572 0.116910E-03 0.414E-02 0.05 1.0 T 4 -171.8765900 -0.132825E-03 0.138E-02 0.05 1.0 T 5 -171.8765913 -0.130388E-05 0.636E-03 0.05 1.6 T 6 -171.8765946 -0.334443E-05 0.159E-03 0.05 6.2 T 7 -171.8765946 0.232984E-07 0.927E-04 0.05 10.7 T 8 -171.8765946 -0.281402E-07 0.723E-04 0.05 13.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -169.6614532 Eh change -0.4245639E-04 Eh gradient norm : 0.0003507 Eh/α predicted -0.1441248E-04 ( -66.05%) displ. norm : 0.1750138 α lambda -0.3097908E-04 maximum displ.: 0.1414275 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -171.8766091 -0.171877E+03 0.159E-02 0.05 0.0 T 2 -171.8765909 0.182826E-04 0.181E-02 0.05 1.0 T 3 -171.8763705 0.220341E-03 0.539E-02 0.05 1.0 T 4 -171.8766044 -0.233835E-03 0.192E-02 0.05 1.0 T 5 -171.8766093 -0.489459E-05 0.460E-03 0.05 2.2 T 6 -171.8766102 -0.933747E-06 0.177E-03 0.05 5.6 T 7 -171.8766101 0.595269E-07 0.138E-03 0.05 7.2 T 8 -171.8766103 -0.137192E-06 0.787E-04 0.05 12.6 T 9 -171.8766103 -0.627609E-07 0.151E-04 0.05 65.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6614993 Eh change -0.4619133E-04 Eh gradient norm : 0.0003662 Eh/α predicted -0.1570289E-04 ( -66.00%) displ. norm : 0.1880834 α lambda -0.3332970E-04 maximum displ.: 0.1518904 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -171.8766188 -0.171877E+03 0.187E-02 0.05 0.0 T 2 -171.8762463 0.372464E-03 0.659E-02 0.05 1.0 T 3 -171.8765866 -0.340310E-03 0.254E-02 0.05 1.0 T 4 -171.8765955 -0.886635E-05 0.235E-02 0.05 1.0 T 5 -171.8766213 -0.257801E-04 0.562E-03 0.05 1.8 T 6 -171.8766225 -0.121818E-05 0.296E-03 0.05 3.4 T 7 -171.8766230 -0.566231E-06 0.166E-03 0.05 6.0 T 8 -171.8766233 -0.246006E-06 0.667E-04 0.05 14.9 T 9 -171.8766233 -0.392980E-07 0.153E-04 0.05 65.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6615488 Eh change -0.4949546E-04 Eh gradient norm : 0.0003583 Eh/α predicted -0.1692880E-04 ( -65.80%) displ. norm : 0.1947211 α lambda -0.3433627E-04 maximum displ.: 0.1574918 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -171.8766350 -0.171877E+03 0.190E-02 0.05 0.0 T 2 -171.8765595 0.755226E-04 0.311E-02 0.05 1.0 T 3 -171.8764184 0.141086E-03 0.528E-02 0.05 1.0 T 4 -171.8766174 -0.199017E-03 0.230E-02 0.05 1.0 T 5 -171.8766356 -0.181943E-04 0.518E-03 0.05 1.9 T 6 -171.8766363 -0.627406E-06 0.273E-03 0.05 3.7 T 7 -171.8766367 -0.404152E-06 0.172E-03 0.05 5.8 T 8 -171.8766369 -0.252762E-06 0.754E-04 0.05 13.2 T 9 -171.8766370 -0.543973E-07 0.156E-04 0.05 63.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6615999 Eh change -0.5101670E-04 Eh gradient norm : 0.0003601 Eh/α predicted -0.1745977E-04 ( -65.78%) displ. norm : 0.1962096 α lambda -0.3459433E-04 maximum displ.: 0.1592247 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -171.8766584 -0.171877E+03 0.196E-02 0.05 0.0 T 2 -171.8765147 0.143790E-03 0.415E-02 0.05 1.0 T 3 -171.8765325 -0.178408E-04 0.421E-02 0.05 1.0 T 4 -171.8766310 -0.985415E-04 0.256E-02 0.05 1.0 T 5 -171.8766556 -0.245174E-04 0.755E-03 0.05 1.3 T 6 -171.8766604 -0.487994E-05 0.271E-03 0.05 3.7 T 7 -171.8766609 -0.494881E-06 0.155E-03 0.05 6.4 T 8 -171.8766611 -0.210466E-06 0.581E-04 0.05 17.1 T 9 -171.8766612 -0.243407E-07 0.169E-04 0.05 58.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.069 sec * total energy : -169.6616514 Eh change -0.5149627E-04 Eh gradient norm : 0.0003717 Eh/α predicted -0.1759640E-04 ( -65.83%) displ. norm : 0.1949160 α lambda -0.3448822E-04 maximum displ.: 0.1588914 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -171.8766954 -0.171877E+03 0.193E-02 0.05 0.0 T 2 -171.8766815 0.138773E-04 0.176E-02 0.05 1.0 T 3 -171.8762727 0.408798E-03 0.699E-02 0.05 1.0 T 4 -171.8766883 -0.415658E-03 0.232E-02 0.05 1.0 T 5 -171.8766906 -0.223540E-05 0.796E-03 0.05 1.2 T 6 -171.8766958 -0.518787E-05 0.319E-03 0.05 3.1 T 7 -171.8766966 -0.876262E-06 0.162E-03 0.05 6.1 T 8 -171.8766969 -0.235492E-06 0.548E-04 0.05 18.2 T 9 -171.8766969 -0.208224E-07 0.169E-04 0.05 59.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6617028 Eh change -0.5145081E-04 Eh gradient norm : 0.0003725 Eh/α predicted -0.1753829E-04 ( -65.91%) displ. norm : 0.1891574 α lambda -0.3383005E-04 maximum displ.: 0.1551908 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -171.8767239 -0.171877E+03 0.189E-02 0.05 0.0 T 2 -171.8767120 0.118220E-04 0.169E-02 0.05 1.0 T 3 -171.8763477 0.364369E-03 0.660E-02 0.05 1.0 T 4 -171.8767151 -0.367477E-03 0.241E-02 0.05 1.0 T 5 -171.8767154 -0.250841E-06 0.941E-03 0.05 1.1 T 6 -171.8767242 -0.882955E-05 0.317E-03 0.05 3.1 T 7 -171.8767252 -0.984122E-06 0.136E-03 0.05 7.3 T 8 -171.8767254 -0.155553E-06 0.466E-04 0.05 21.3 T 9 -171.8767254 -0.112227E-07 0.159E-04 0.05 62.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6617533 Eh change -0.5047708E-04 Eh gradient norm : 0.0003781 Eh/α predicted -0.1718705E-04 ( -65.95%) displ. norm : 0.1811908 α lambda -0.3281147E-04 maximum displ.: 0.1498557 α in ANC's #1, #6, #2, ... * RMSD in coord.: 0.4872156 α energy gain -0.1174631E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9998683906097324E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010161 0.010273 0.010433 0.010453 0.010601 0.010700 0.010759 0.010966 0.011214 0.011255 0.011495 Highest eigenvalues 2.255044 2.255207 2.333943 2.337312 2.388126 2.420065 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ 1 -171.8767417 -0.171877E+03 0.181E-02 0.05 0.0 T 2 -171.8767394 0.232118E-05 0.145E-02 0.05 1.0 T 3 -171.8766990 0.404604E-04 0.267E-02 0.05 1.0 T 4 -171.8764987 0.200210E-03 0.584E-02 0.05 1.0 T 5 -171.8767248 -0.226021E-03 0.126E-02 0.05 1.0 T 6 -171.8767417 -0.169011E-04 0.343E-03 0.05 2.9 T 7 -171.8767430 -0.131572E-05 0.111E-03 0.05 9.0 T 8 -171.8767431 -0.960325E-07 0.368E-04 0.05 27.0 T 9 -171.8767431 -0.310172E-08 0.155E-04 0.05 64.2 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.069 sec * total energy : -169.6618024 Eh change -0.4908232E-04 Eh gradient norm : 0.0003862 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0525274 α lambda -0.2773581E-06 maximum displ.: 0.0512369 α in ANC's #1, #10, #14, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ 1 -171.8767928 -0.171877E+03 0.393E-03 0.05 0.0 T 2 -171.8767851 0.764924E-05 0.110E-02 0.05 1.0 T 3 -171.8767850 0.153448E-06 0.941E-03 0.05 1.1 T 4 -171.8767851 -0.123197E-06 0.854E-03 0.05 1.2 T 5 -171.8767929 -0.778402E-05 0.183E-03 0.05 5.4 T 6 -171.8767929 -0.363721E-07 0.464E-04 0.05 21.4 T 7 -171.8767929 0.173577E-07 0.434E-04 0.05 22.9 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.070 sec * total energy : -169.6618209 Eh change -0.1856338E-04 Eh gradient norm : 0.0004053 Eh/α predicted -0.6268083E-05 ( -66.23%) displ. norm : 0.0619275 α lambda -0.1450211E-04 maximum displ.: 0.0572186 α in ANC's #1, #10, #3, ... ........................................................................ .............................. CYCLE 153 .............................. ........................................................................ 1 -171.8767868 -0.171877E+03 0.516E-03 0.05 0.0 T 2 -171.8767841 0.274225E-05 0.557E-03 0.05 1.8 T 3 -171.8767393 0.447854E-04 0.232E-02 0.05 1.0 T 4 -171.8767852 -0.459065E-04 0.466E-03 0.05 2.1 T 5 -171.8767834 0.184626E-05 0.646E-03 0.05 1.5 T 6 -171.8767868 -0.348517E-05 0.108E-03 0.05 9.2 T 7 -171.8767870 -0.136447E-06 0.447E-04 0.05 22.3 T 8 -171.8767870 -0.183380E-07 0.183E-04 0.05 54.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6618424 Eh change -0.2146358E-04 Eh gradient norm : 0.0003972 Eh/α predicted -0.7263454E-05 ( -66.16%) displ. norm : 0.0777395 α lambda -0.1752283E-04 maximum displ.: 0.0685111 α in ANC's #1, #10, #3, ... ........................................................................ .............................. CYCLE 154 .............................. ........................................................................ 1 -171.8767636 -0.171877E+03 0.115E-02 0.05 0.0 T 2 -171.8762042 0.559350E-03 0.848E-02 0.05 1.0 T 3 -171.8767494 -0.545129E-03 0.147E-02 0.05 1.0 T 4 -171.8767589 -0.950842E-05 0.101E-02 0.05 1.0 T 5 -171.8767687 -0.978245E-05 0.287E-03 0.05 3.5 T 6 -171.8767687 -0.855387E-07 0.189E-03 0.05 5.3 T 7 -171.8767689 -0.192494E-06 0.271E-04 0.05 36.7 T 8 -171.8767689 0.120593E-07 0.387E-04 0.05 25.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -169.6618681 Eh change -0.2566622E-04 Eh gradient norm : 0.0003992 Eh/α predicted -0.8785873E-05 ( -65.77%) displ. norm : 0.0964699 α lambda -0.2091135E-04 maximum displ.: 0.0822731 α in ANC's #1, #10, #3, ... ........................................................................ .............................. CYCLE 155 .............................. ........................................................................ 1 -171.8767243 -0.171877E+03 0.119E-02 0.05 0.0 T 2 -171.8764542 0.270124E-03 0.596E-02 0.05 1.0 T 3 -171.8766920 -0.237765E-03 0.205E-02 0.05 1.0 T 4 -171.8767221 -0.301824E-04 0.948E-03 0.05 1.0 T 5 -171.8767234 -0.124065E-05 0.731E-03 0.05 1.4 T 6 -171.8767272 -0.384189E-05 0.156E-03 0.05 6.4 T 7 -171.8767272 -0.613772E-08 0.591E-04 0.05 16.8 T 8 -171.8767272 -0.286116E-08 0.493E-04 0.05 20.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -169.6618980 Eh change -0.2994159E-04 Eh gradient norm : 0.0005946 Eh/α predicted -0.1050298E-04 ( -64.92%) displ. norm : 0.1126082 α lambda -0.2358772E-04 maximum displ.: 0.0948013 α in ANC's #1, #10, #3, ... ........................................................................ .............................. CYCLE 156 .............................. ........................................................................ 1 -171.8766911 -0.171877E+03 0.162E-02 0.05 0.0 T 2 -171.8760911 0.600096E-03 0.926E-02 0.05 1.0 T 3 -171.8765984 -0.507303E-03 0.315E-02 0.05 1.0 T 4 -171.8766392 -0.408139E-04 0.234E-02 0.05 1.0 T 5 -171.8766937 -0.545087E-04 0.852E-03 0.05 1.2 T 6 -171.8766973 -0.362298E-05 0.135E-03 0.05 7.4 T 7 -171.8766973 0.146674E-07 0.809E-04 0.05 12.3 T 8 -171.8766972 0.359210E-07 0.969E-04 0.05 10.3 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6619315 Eh change -0.3354148E-04 Eh gradient norm : 0.0005644 Eh/α predicted -0.1186107E-04 ( -64.64%) displ. norm : 0.1184627 α lambda -0.2356425E-04 maximum displ.: 0.0993181 α in ANC's #1, #10, #3, ... ........................................................................ .............................. CYCLE 157 .............................. ........................................................................ 1 -171.8766783 -0.171877E+03 0.141E-02 0.05 0.0 T 2 -171.8762982 0.380034E-03 0.719E-02 0.05 1.0 T 3 -171.8766114 -0.313195E-03 0.282E-02 0.04 1.0 T 4 -171.8766582 -0.467449E-04 0.158E-02 0.05 1.0 T 5 -171.8766812 -0.230084E-04 0.606E-03 0.05 1.6 T 6 -171.8766822 -0.104276E-05 0.177E-03 0.05 5.6 T 7 -171.8766823 -0.685416E-07 0.446E-04 0.05 22.3 T 8 -171.8766823 -0.902611E-08 0.332E-04 0.05 30.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -169.6619654 Eh change -0.3385996E-04 Eh gradient norm : 0.0004843 Eh/α predicted -0.1185735E-04 ( -64.98%) displ. norm : 0.1151489 α lambda -0.2224263E-04 maximum displ.: 0.0972499 α in ANC's #1, #10, #3, ... ........................................................................ .............................. CYCLE 158 .............................. ........................................................................ 1 -171.8766790 -0.171877E+03 0.134E-02 0.05 0.0 T 2 -171.8764533 0.225740E-03 0.584E-02 0.05 1.0 T 3 -171.8766016 -0.148298E-03 0.288E-02 0.04 1.0 T 4 -171.8766070 -0.543371E-05 0.265E-02 0.05 1.0 T 5 -171.8766813 -0.742534E-04 0.190E-03 0.05 5.2 T 6 -171.8766808 0.482348E-06 0.275E-03 0.05 3.6 T 7 -171.8766816 -0.847660E-06 0.418E-04 0.05 23.8 T 8 -171.8766816 0.432723E-08 0.354E-04 0.05 28.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6619978 Eh change -0.3236588E-04 Eh gradient norm : 0.0004135 Eh/α predicted -0.1118844E-04 ( -65.43%) displ. norm : 0.1078837 α lambda -0.2074707E-04 maximum displ.: 0.0921289 α in ANC's #1, #10, #3, ... ........................................................................ .............................. CYCLE 159 .............................. ........................................................................ 1 -171.8767017 -0.171877E+03 0.123E-02 0.04 0.0 T 2 -171.8765591 0.142628E-03 0.471E-02 0.05 1.0 T 3 -171.8766310 -0.718671E-04 0.278E-02 0.04 1.0 T 4 -171.8766474 -0.164465E-04 0.232E-02 0.05 1.0 T 5 -171.8767031 -0.556279E-04 0.228E-03 0.04 4.4 T 6 -171.8767032 -0.181320E-06 0.230E-03 0.04 4.3 T 7 -171.8767034 -0.197407E-06 0.623E-04 0.04 16.0 T 8 -171.8767034 0.153097E-07 0.734E-04 0.04 13.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6620282 Eh change -0.3044964E-04 Eh gradient norm : 0.0003860 Eh/α predicted -0.1043188E-04 ( -65.74%) displ. norm : 0.1007748 α lambda -0.1965489E-04 maximum displ.: 0.0866752 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 160 .............................. ........................................................................ 1 -171.8767200 -0.171877E+03 0.110E-02 0.04 0.0 T 2 -171.8766600 0.600759E-04 0.318E-02 0.05 1.0 T 3 -171.8766552 0.471773E-05 0.270E-02 0.04 1.0 T 4 -171.8766627 -0.749108E-05 0.238E-02 0.05 1.0 T 5 -171.8767208 -0.580828E-04 0.314E-03 0.04 3.2 T 6 -171.8767210 -0.153344E-06 0.136E-03 0.04 7.3 T 7 -171.8767210 0.525489E-08 0.476E-04 0.04 20.9 T 8 -171.8767209 0.219088E-07 0.646E-04 0.04 15.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -169.6620574 Eh change -0.2918586E-04 Eh gradient norm : 0.0003901 Eh/α predicted -0.9872397E-05 ( -66.17%) displ. norm : 0.0992580 α lambda -0.1985246E-04 maximum displ.: 0.0853655 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 161 .............................. ........................................................................ 1 -171.8767521 -0.171877E+03 0.111E-02 0.04 0.0 T 2 -171.8767452 0.686450E-05 0.158E-02 0.04 1.0 T 3 -171.8766877 0.575399E-04 0.283E-02 0.04 1.0 T 4 -171.8766389 0.487461E-04 0.331E-02 0.05 1.0 T 5 -171.8767524 -0.113501E-03 0.271E-03 0.04 3.7 T 6 -171.8767524 -0.140947E-07 0.168E-03 0.04 5.9 T 7 -171.8767525 -0.787117E-07 0.570E-04 0.04 17.5 T 8 -171.8767525 0.153335E-07 0.664E-04 0.04 15.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6620869 Eh change -0.2946667E-04 Eh gradient norm : 0.0003800 Eh/α predicted -0.9974229E-05 ( -66.15%) displ. norm : 0.1023803 α lambda -0.2082605E-04 maximum displ.: 0.0877176 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 162 .............................. ........................................................................ 1 -171.8767799 -0.171877E+03 0.118E-02 0.04 0.0 T 2 -171.8767756 0.437318E-05 0.915E-03 0.04 1.1 T 3 -171.8764667 0.308891E-03 0.590E-02 0.05 1.0 T 4 -171.8767456 -0.278928E-03 0.180E-02 0.05 1.0 T 5 -171.8767802 -0.346257E-04 0.246E-03 0.04 4.0 T 6 -171.8767804 -0.159216E-06 0.137E-03 0.04 7.3 T 7 -171.8767804 -0.803661E-08 0.396E-04 0.04 25.2 T 8 -171.8767804 0.339199E-07 0.655E-04 0.04 15.2 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6621178 Eh change -0.3089829E-04 Eh gradient norm : 0.0003713 Eh/α predicted -0.1046203E-04 ( -66.14%) displ. norm : 0.1089382 α lambda -0.2224334E-04 maximum displ.: 0.0926579 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 163 .............................. ........................................................................ 1 -171.8767984 -0.171877E+03 0.133E-02 0.04 0.0 T 2 -171.8767446 0.537242E-04 0.235E-02 0.04 1.0 T 3 -171.8767336 0.110302E-04 0.314E-02 0.05 1.0 T 4 -171.8766830 0.505649E-04 0.328E-02 0.05 1.0 T 5 -171.8767978 -0.114730E-03 0.551E-03 0.04 1.8 T 6 -171.8767993 -0.149760E-05 0.138E-03 0.04 7.2 T 7 -171.8767993 0.397202E-08 0.592E-04 0.04 16.8 T 8 -171.8767993 0.825972E-08 0.631E-04 0.04 15.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -169.6621507 Eh change -0.3293610E-04 Eh gradient norm : 0.0003736 Eh/α predicted -0.1118161E-04 ( -66.05%) displ. norm : 0.1159613 α lambda -0.2357256E-04 maximum displ.: 0.0982221 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 164 .............................. ........................................................................ 1 -171.8768392 -0.171877E+03 0.148E-02 0.04 0.0 T 2 -171.8766819 0.157339E-03 0.415E-02 0.04 1.0 T 3 -171.8768283 -0.146377E-03 0.173E-02 0.04 1.0 T 4 -171.8766824 0.145915E-03 0.385E-02 0.05 1.0 T 5 -171.8768403 -0.157922E-03 0.483E-03 0.04 2.1 T 6 -171.8768410 -0.700198E-06 0.138E-03 0.04 7.2 T 7 -171.8768410 -0.339625E-07 0.571E-04 0.04 17.4 T 8 -171.8768410 0.152429E-07 0.658E-04 0.04 15.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6621855 Eh change -0.3479194E-04 Eh gradient norm : 0.0003722 Eh/α predicted -0.1185835E-04 ( -65.92%) displ. norm : 0.1201978 α lambda -0.2415158E-04 maximum displ.: 0.1016954 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 165 .............................. ........................................................................ 1 -171.8768868 -0.171877E+03 0.155E-02 0.04 0.0 T 2 -171.8767571 0.129716E-03 0.372E-02 0.04 1.0 T 3 -171.8768620 -0.104863E-03 0.226E-02 0.04 1.0 T 4 -171.8766741 0.187888E-03 0.444E-02 0.05 1.0 T 5 -171.8768840 -0.209975E-03 0.821E-03 0.04 1.2 T 6 -171.8768882 -0.418027E-05 0.154E-03 0.04 6.5 T 7 -171.8768884 -0.121384E-06 0.889E-04 0.04 11.2 T 8 -171.8768884 -0.391985E-07 0.669E-04 0.04 14.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6622211 Eh change -0.3559666E-04 Eh gradient norm : 0.0003717 Eh/α predicted -0.1215472E-04 ( -65.85%) displ. norm : 0.1201797 α lambda -0.2393076E-04 maximum displ.: 0.1018680 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 166 .............................. ........................................................................ 1 -171.8769209 -0.171877E+03 0.160E-02 0.04 0.0 T 2 -171.8766288 0.292067E-03 0.574E-02 0.04 1.0 T 3 -171.8769189 -0.290133E-03 0.137E-02 0.04 1.0 T 4 -171.8767359 0.182989E-03 0.422E-02 0.05 1.0 T 5 -171.8769137 -0.177782E-03 0.109E-02 0.04 1.0 T 6 -171.8769233 -0.954264E-05 0.212E-03 0.04 4.7 T 7 -171.8769237 -0.444841E-06 0.671E-04 0.04 14.8 T 8 -171.8769237 -0.195944E-07 0.534E-04 0.04 18.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -169.6622563 Eh change -0.3525021E-04 Eh gradient norm : 0.0003814 Eh/α predicted -0.1204471E-04 ( -65.83%) displ. norm : 0.1172468 α lambda -0.2318329E-04 maximum displ.: 0.0996321 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 167 .............................. ........................................................................ 1 -171.8769830 -0.171877E+03 0.154E-02 0.04 0.0 T 2 -171.8767138 0.269235E-03 0.542E-02 0.04 1.0 T 3 -171.8769835 -0.269687E-03 0.122E-02 0.04 1.0 T 4 -171.8767760 0.207459E-03 0.442E-02 0.05 1.0 T 5 -171.8769610 -0.185027E-03 0.156E-02 0.04 1.0 T 6 -171.8769850 -0.239993E-04 0.232E-03 0.04 4.3 T 7 -171.8769857 -0.630987E-06 0.758E-04 0.04 13.1 T 8 -171.8769857 -0.568889E-07 0.287E-04 0.04 34.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6622906 Eh change -0.3423656E-04 Eh gradient norm : 0.0003840 Eh/α predicted -0.1166410E-04 ( -65.93%) displ. norm : 0.1128160 α lambda -0.2234366E-04 maximum displ.: 0.0961650 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 168 .............................. ........................................................................ 1 -171.8770328 -0.171877E+03 0.151E-02 0.04 0.0 T 2 -171.8766228 0.410050E-03 0.683E-02 0.04 1.0 T 3 -171.8770353 -0.412558E-03 0.106E-02 0.04 1.0 T 4 -171.8768980 0.137297E-03 0.370E-02 0.05 1.0 T 5 -171.8770178 -0.119799E-03 0.136E-02 0.04 1.0 T 6 -171.8770354 -0.175933E-04 0.307E-03 0.04 3.2 T 7 -171.8770366 -0.115325E-05 0.550E-04 0.04 18.1 T 8 -171.8770366 -0.286250E-07 0.244E-04 0.04 40.8 T 9 -171.8770366 0.754738E-08 0.283E-04 0.04 35.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.070 sec * total energy : -169.6623236 Eh change -0.3304488E-04 Eh gradient norm : 0.0003770 Eh/α predicted -0.1123705E-04 ( -65.99%) displ. norm : 0.1089949 α lambda -0.2170946E-04 maximum displ.: 0.0929521 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 169 .............................. ........................................................................ 1 -171.8770577 -0.171877E+03 0.136E-02 0.04 0.0 T 2 -171.8768802 0.177478E-03 0.439E-02 0.04 1.0 T 3 -171.8770542 -0.174028E-03 0.134E-02 0.04 1.0 T 4 -171.8769200 0.134210E-03 0.366E-02 0.05 1.0 T 5 -171.8770343 -0.114268E-03 0.153E-02 0.04 1.0 T 6 -171.8770589 -0.246053E-04 0.223E-03 0.04 4.5 T 7 -171.8770595 -0.625366E-06 0.429E-04 0.04 23.2 T 8 -171.8770595 -0.953690E-08 0.268E-04 0.04 37.2 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -169.6623558 Eh change -0.3222522E-04 Eh gradient norm : 0.0003785 Eh/α predicted -0.1091355E-04 ( -66.13%) displ. norm : 0.1078645 α lambda -0.2167006E-04 maximum displ.: 0.0917031 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 170 .............................. ........................................................................ 1 -171.8770978 -0.171877E+03 0.134E-02 0.04 0.0 T 2 -171.8768776 0.220183E-03 0.501E-02 0.04 1.0 T 3 -171.8770929 -0.215245E-03 0.137E-02 0.04 1.0 T 4 -171.8770366 0.562336E-04 0.264E-02 0.05 1.0 T 5 -171.8770891 -0.524751E-04 0.103E-02 0.04 1.0 T 6 -171.8770995 -0.103622E-04 0.219E-03 0.04 4.6 T 7 -171.8771000 -0.563780E-06 0.315E-04 0.04 31.6 T 8 -171.8771000 -0.335541E-08 0.217E-04 0.04 45.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6623880 Eh change -0.3220035E-04 Eh gradient norm : 0.0003762 Eh/α predicted -0.1089243E-04 ( -66.17%) displ. norm : 0.1095047 α lambda -0.2217882E-04 maximum displ.: 0.0925677 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 171 .............................. ........................................................................ 1 -171.8771272 -0.171877E+03 0.125E-02 0.04 0.0 T 2 -171.8771127 0.145235E-04 0.134E-02 0.04 1.0 T 3 -171.8768732 0.239525E-03 0.553E-02 0.05 1.0 T 4 -171.8770624 -0.189213E-03 0.254E-02 0.05 1.0 T 5 -171.8771147 -0.523612E-04 0.110E-02 0.04 1.0 T 6 -171.8771271 -0.123643E-04 0.226E-03 0.04 4.4 T 7 -171.8771277 -0.613177E-06 0.324E-04 0.04 30.7 T 8 -171.8771277 -0.531298E-08 0.214E-04 0.04 46.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6624210 Eh change -0.3290871E-04 Eh gradient norm : 0.0003728 Eh/α predicted -0.1115069E-04 ( -66.12%) displ. norm : 0.1138231 α lambda -0.2308450E-04 maximum displ.: 0.0955012 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 172 .............................. ........................................................................ 1 -171.8771317 -0.171877E+03 0.125E-02 0.04 0.0 T 2 -171.8771267 0.495876E-05 0.128E-02 0.04 1.0 T 3 -171.8770213 0.105424E-03 0.382E-02 0.04 1.0 T 4 -171.8770652 -0.439198E-04 0.284E-02 0.05 1.0 T 5 -171.8771314 -0.661542E-04 0.446E-03 0.04 2.2 T 6 -171.8771321 -0.760490E-06 0.124E-03 0.04 8.0 T 7 -171.8771322 -0.570236E-07 0.564E-04 0.04 17.6 T 8 -171.8771322 -0.571777E-08 0.517E-04 0.04 19.3 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -169.6624552 Eh change -0.3421073E-04 Eh gradient norm : 0.0003885 Eh/α predicted -0.1161181E-04 ( -66.06%) displ. norm : 0.1201305 α lambda -0.2429205E-04 maximum displ.: 0.1001693 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 173 .............................. ........................................................................ 1 -171.8771656 -0.171877E+03 0.138E-02 0.04 0.0 T 2 -171.8768957 0.269869E-03 0.599E-02 0.05 1.0 T 3 -171.8771507 -0.254968E-03 0.153E-02 0.04 1.0 T 4 -171.8771221 0.286179E-04 0.227E-02 0.04 1.0 T 5 -171.8771674 -0.453183E-04 0.418E-03 0.04 2.4 T 6 -171.8771681 -0.734395E-06 0.163E-03 0.04 6.1 T 7 -171.8771683 -0.160625E-06 0.638E-04 0.04 15.6 T 8 -171.8771683 -0.218461E-07 0.432E-04 0.04 23.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6624912 Eh change -0.3601243E-04 Eh gradient norm : 0.0003732 Eh/α predicted -0.1222507E-04 ( -66.05%) displ. norm : 0.1268307 α lambda -0.2543646E-04 maximum displ.: 0.1051653 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 174 .............................. ........................................................................ 1 -171.8771773 -0.171877E+03 0.144E-02 0.04 0.0 T 2 -171.8767095 0.467726E-03 0.765E-02 0.05 1.0 T 3 -171.8771788 -0.469271E-03 0.983E-03 0.04 1.0 T 4 -171.8771788 0.620739E-08 0.124E-02 0.04 1.0 T 5 -171.8771798 -0.105357E-05 0.605E-03 0.04 1.6 T 6 -171.8771817 -0.187560E-05 0.194E-03 0.04 5.1 T 7 -171.8771818 -0.921461E-07 0.922E-04 0.04 10.8 T 8 -171.8771819 -0.417390E-07 0.645E-04 0.04 15.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6625289 Eh change -0.3771061E-04 Eh gradient norm : 0.0003710 Eh/α predicted -0.1281020E-04 ( -66.03%) displ. norm : 0.1323435 α lambda -0.2636802E-04 maximum displ.: 0.1094114 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 175 .............................. ........................................................................ 1 -171.8771830 -0.171877E+03 0.156E-02 0.04 0.0 T 2 -171.8764493 0.733699E-03 0.964E-02 0.05 1.0 T 3 -171.8771854 -0.736103E-03 0.103E-02 0.04 1.0 T 4 -171.8771816 0.380038E-05 0.147E-02 0.04 1.0 T 5 -171.8771892 -0.753352E-05 0.436E-03 0.04 2.3 T 6 -171.8771899 -0.749126E-06 0.154E-03 0.04 6.5 T 7 -171.8771899 0.597977E-07 0.978E-04 0.04 10.2 T 8 -171.8771899 -0.562055E-07 0.624E-04 0.04 15.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.069 sec * total energy : -169.6625679 Eh change -0.3901170E-04 Eh gradient norm : 0.0003734 Eh/α predicted -0.1328753E-04 ( -65.94%) displ. norm : 0.1356800 α lambda -0.2677187E-04 maximum displ.: 0.1120562 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 176 .............................. ........................................................................ 1 -171.8772146 -0.171877E+03 0.164E-02 0.04 0.0 T 2 -171.8760365 0.117810E-02 0.120E-01 0.05 1.0 T 3 -171.8772249 -0.118839E-02 0.795E-03 0.04 1.3 T 4 -171.8772126 0.122735E-04 0.149E-02 0.04 1.0 T 5 -171.8772225 -0.988674E-05 0.668E-03 0.04 1.5 T 6 -171.8772253 -0.272412E-05 0.268E-03 0.04 3.7 T 7 -171.8772256 -0.337315E-06 0.995E-04 0.04 10.0 T 8 -171.8772257 -0.581668E-07 0.601E-04 0.04 16.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6626074 Eh change -0.3953067E-04 Eh gradient norm : 0.0003703 Eh/α predicted -0.1349669E-04 ( -65.86%) displ. norm : 0.1355317 α lambda -0.2640492E-04 maximum displ.: 0.1122075 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 177 .............................. ........................................................................ 1 -171.8772307 -0.171877E+03 0.166E-02 0.04 0.0 T 2 -171.8759783 0.125238E-02 0.125E-01 0.05 1.0 T 3 -171.8772419 -0.126357E-02 0.770E-03 0.04 1.3 T 4 -171.8772369 0.492683E-05 0.129E-02 0.04 1.0 T 5 -171.8772395 -0.258804E-05 0.629E-03 0.04 1.6 T 6 -171.8772421 -0.253298E-05 0.236E-03 0.04 4.2 T 7 -171.8772423 -0.202514E-06 0.980E-04 0.04 10.2 T 8 -171.8772423 -0.566792E-07 0.586E-04 0.04 17.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6626465 Eh change -0.3904218E-04 Eh gradient norm : 0.0003699 Eh/α predicted -0.1331089E-04 ( -65.91%) displ. norm : 0.1322918 α lambda -0.2555159E-04 maximum displ.: 0.1099075 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 178 .............................. ........................................................................ 1 -171.8772520 -0.171877E+03 0.164E-02 0.04 0.0 T 2 -171.8758657 0.138636E-02 0.131E-01 0.05 1.0 T 3 -171.8772635 -0.139781E-02 0.775E-03 0.04 1.3 T 4 -171.8772473 0.162213E-04 0.161E-02 0.04 1.0 T 5 -171.8772610 -0.137429E-04 0.690E-03 0.04 1.4 T 6 -171.8772641 -0.313641E-05 0.308E-03 0.04 3.2 T 7 -171.8772648 -0.688347E-06 0.837E-04 0.04 11.9 T 8 -171.8772649 -0.311141E-07 0.570E-04 0.04 17.4 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6626843 Eh change -0.3778597E-04 Eh gradient norm : 0.0003729 Eh/α predicted -0.1287693E-04 ( -65.92%) displ. norm : 0.1273041 α lambda -0.2444773E-04 maximum displ.: 0.1063963 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 179 .............................. ........................................................................ 1 -171.8773002 -0.171877E+03 0.163E-02 0.04 0.0 T 2 -171.8758287 0.147145E-02 0.135E-01 0.05 1.0 T 3 -171.8773125 -0.148383E-02 0.715E-03 0.04 1.4 T 4 -171.8772969 0.156450E-04 0.146E-02 0.04 1.0 T 5 -171.8773124 -0.154895E-04 0.474E-03 0.04 2.1 T 6 -171.8773129 -0.521992E-06 0.317E-03 0.04 3.1 T 7 -171.8773137 -0.760755E-06 0.712E-04 0.04 14.0 T 8 -171.8773137 -0.206877E-07 0.459E-04 0.04 21.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6627204 Eh change -0.3618553E-04 Eh gradient norm : 0.0003676 Eh/α predicted -0.1231218E-04 ( -65.97%) displ. norm : 0.1209609 α lambda -0.2316090E-04 maximum displ.: 0.1017768 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 180 .............................. ........................................................................ 1 -171.8773217 -0.171877E+03 0.149E-02 0.04 0.0 T 2 -171.8761307 0.119098E-02 0.121E-01 0.05 1.0 T 3 -171.8773316 -0.120083E-02 0.688E-03 0.04 1.4 T 4 -171.8773170 0.145104E-04 0.146E-02 0.04 1.0 T 5 -171.8773303 -0.132665E-04 0.547E-03 0.04 1.8 T 6 -171.8773317 -0.137140E-05 0.321E-03 0.04 3.1 T 7 -171.8773326 -0.913763E-06 0.565E-04 0.04 17.6 T 8 -171.8773326 0.188652E-08 0.495E-04 0.04 20.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6627548 Eh change -0.3431393E-04 Eh gradient norm : 0.0003664 Eh/α predicted -0.1165712E-04 ( -66.03%) displ. norm : 0.1149245 α lambda -0.2199109E-04 maximum displ.: 0.0972869 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 181 .............................. ........................................................................ 1 -171.8773699 -0.171877E+03 0.139E-02 0.04 0.0 T 2 -171.8763665 0.100345E-02 0.111E-01 0.05 1.0 T 3 -171.8773785 -0.101206E-02 0.601E-03 0.04 1.7 T 4 -171.8773681 0.103882E-04 0.119E-02 0.04 1.0 T 5 -171.8773783 -0.101780E-04 0.367E-03 0.04 2.7 T 6 -171.8773782 0.110488E-06 0.288E-03 0.04 3.5 T 7 -171.8773790 -0.790325E-06 0.411E-04 0.04 24.2 T 8 -171.8773790 0.527371E-08 0.355E-04 0.04 28.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6627873 Eh change -0.3257983E-04 Eh gradient norm : 0.0003607 Eh/α predicted -0.1106187E-04 ( -66.05%) displ. norm : 0.1096731 α lambda -0.2093896E-04 maximum displ.: 0.0933086 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 182 .............................. ........................................................................ 1 -171.8774147 -0.171877E+03 0.130E-02 0.04 0.0 T 2 -171.8766171 0.797602E-03 0.992E-02 0.05 1.0 T 3 -171.8774218 -0.804641E-03 0.563E-03 0.04 1.8 T 4 -171.8774170 0.473345E-05 0.919E-03 0.04 1.1 T 5 -171.8774216 -0.451207E-05 0.326E-03 0.04 3.1 T 6 -171.8774215 0.542239E-07 0.225E-03 0.04 4.4 T 7 -171.8774220 -0.455247E-06 0.457E-04 0.04 21.8 T 8 -171.8774220 -0.138994E-08 0.303E-04 0.04 32.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6628184 Eh change -0.3102257E-04 Eh gradient norm : 0.0003547 Eh/α predicted -0.1052657E-04 ( -66.07%) displ. norm : 0.1066064 α lambda -0.2025450E-04 maximum displ.: 0.0909009 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 183 .............................. ........................................................................ 1 -171.8774487 -0.171877E+03 0.111E-02 0.04 0.0 T 2 -171.8770977 0.351064E-03 0.664E-02 0.05 1.0 T 3 -171.8774503 -0.352620E-03 0.699E-03 0.04 1.4 T 4 -171.8774499 0.423489E-06 0.964E-03 0.04 1.0 T 5 -171.8774518 -0.198647E-05 0.209E-03 0.04 4.8 T 6 -171.8774520 -0.159606E-06 0.100E-03 0.04 9.9 T 7 -171.8774520 -0.169325E-07 0.315E-04 0.04 31.6 T 8 -171.8774520 -0.174765E-08 0.192E-04 0.04 51.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6628484 Eh change -0.3002314E-04 Eh gradient norm : 0.0003495 Eh/α predicted -0.1017997E-04 ( -66.09%) displ. norm : 0.1061269 α lambda -0.2006619E-04 maximum displ.: 0.0903962 α in ANC's #1, #2, #3, ... * RMSD in coord.: 0.3326025 α energy gain -0.1095105E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0005989992246729E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010168 0.010288 0.010447 0.010478 0.010593 0.010718 0.010793 0.010946 0.011237 0.011282 0.011521 Highest eigenvalues 2.255381 2.255441 2.334327 2.336731 2.386535 2.418125 ........................................................................ .............................. CYCLE 184 .............................. ........................................................................ 1 -171.8774886 -0.171877E+03 0.113E-02 0.04 0.0 T 2 -171.8771483 0.340301E-03 0.656E-02 0.05 1.0 T 3 -171.8774888 -0.340443E-03 0.789E-03 0.04 1.3 T 4 -171.8774859 0.288553E-05 0.106E-02 0.04 1.0 T 5 -171.8774916 -0.576568E-05 0.241E-03 0.04 4.1 T 6 -171.8774918 -0.140860E-06 0.114E-03 0.04 8.7 T 7 -171.8774918 -0.473245E-07 0.354E-04 0.04 28.1 T 8 -171.8774918 -0.527052E-08 0.178E-04 0.04 55.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -169.6628782 Eh change -0.2982151E-04 Eh gradient norm : 0.0003446 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0487368 α lambda -0.2246886E-06 maximum displ.: 0.0479414 α in ANC's #1, #8, #9, ... ........................................................................ .............................. CYCLE 185 .............................. ........................................................................ 1 -171.8775090 -0.171878E+03 0.465E-03 0.04 0.0 T 2 -171.8773448 0.164204E-03 0.431E-02 0.04 1.0 T 3 -171.8775061 -0.161326E-03 0.628E-03 0.04 1.6 T 4 -171.8775049 0.123662E-05 0.747E-03 0.04 1.3 T 5 -171.8775071 -0.216642E-05 0.572E-03 0.04 1.7 T 6 -171.8775104 -0.336713E-05 0.632E-04 0.04 15.7 T 7 -171.8775105 -0.509775E-08 0.244E-04 0.04 40.7 T 8 -171.8775105 -0.156109E-08 0.108E-04 0.04 91.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6628940 Eh change -0.1575615E-04 Eh gradient norm : 0.0003507 Eh/α predicted -0.5335420E-05 ( -66.14%) displ. norm : 0.0542578 α lambda -0.1158170E-04 maximum displ.: 0.0510049 α in ANC's #1, #9, #8, ... ........................................................................ .............................. CYCLE 186 .............................. ........................................................................ 1 -171.8775216 -0.171878E+03 0.716E-03 0.04 0.0 T 2 -171.8770792 0.442359E-03 0.713E-02 0.04 1.0 T 3 -171.8775189 -0.439701E-03 0.760E-03 0.04 1.3 T 4 -171.8775135 0.542679E-05 0.108E-02 0.04 1.0 T 5 -171.8775227 -0.920617E-05 0.539E-03 0.04 1.8 T 6 -171.8775250 -0.226595E-05 0.166E-03 0.04 6.0 T 7 -171.8775253 -0.297790E-06 0.289E-04 0.04 34.4 T 8 -171.8775253 -0.417788E-08 0.103E-04 0.04 97.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.069 sec * total energy : -169.6629111 Eh change -0.1708962E-04 Eh gradient norm : 0.0003679 Eh/α predicted -0.5799194E-05 ( -66.07%) displ. norm : 0.0651675 α lambda -0.1346317E-04 maximum displ.: 0.0583341 α in ANC's #1, #9, #8, ... ........................................................................ .............................. CYCLE 187 .............................. ........................................................................ 1 -171.8775509 -0.171878E+03 0.750E-03 0.04 0.0 T 2 -171.8774383 0.112595E-03 0.341E-02 0.04 1.0 T 3 -171.8775505 -0.112203E-03 0.669E-03 0.04 1.5 T 4 -171.8775457 0.479243E-05 0.858E-03 0.04 1.2 T 5 -171.8775468 -0.116068E-05 0.793E-03 0.04 1.3 T 6 -171.8775520 -0.515335E-05 0.139E-03 0.04 7.2 T 7 -171.8775521 -0.122677E-06 0.409E-04 0.04 24.4 T 8 -171.8775521 0.385342E-09 0.219E-04 0.04 45.5 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6629305 Eh change -0.1948132E-04 Eh gradient norm : 0.0003893 Eh/α predicted -0.6747795E-05 ( -65.36%) displ. norm : 0.0774532 α lambda -0.1524432E-04 maximum displ.: 0.0669198 α in ANC's #1, #9, #12, ... ........................................................................ .............................. CYCLE 188 .............................. ........................................................................ 1 -171.8775711 -0.171878E+03 0.113E-02 0.04 0.0 T 2 -171.8767917 0.779444E-03 0.954E-02 0.04 1.0 T 3 -171.8775728 -0.781069E-03 0.766E-03 0.04 1.3 T 4 -171.8775309 0.418613E-04 0.214E-02 0.04 1.0 T 5 -171.8775770 -0.461187E-04 0.358E-03 0.04 2.8 T 6 -171.8775776 -0.603925E-06 0.122E-03 0.04 8.1 T 7 -171.8775777 -0.565861E-07 0.488E-04 0.04 20.4 T 8 -171.8775777 0.257029E-08 0.297E-04 0.04 33.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6629527 Eh change -0.2215788E-04 Eh gradient norm : 0.0003798 Eh/α predicted -0.7642803E-05 ( -65.51%) displ. norm : 0.0882637 α lambda -0.1647213E-04 maximum displ.: 0.0749827 α in ANC's #1, #9, #12, ... ........................................................................ .............................. CYCLE 189 .............................. ........................................................................ 1 -171.8775731 -0.171878E+03 0.112E-02 0.04 0.0 T 2 -171.8769668 0.606318E-03 0.818E-02 0.04 1.0 T 3 -171.8775637 -0.596899E-03 0.115E-02 0.04 1.0 T 4 -171.8774944 0.692503E-04 0.280E-02 0.04 1.0 T 5 -171.8775736 -0.791213E-04 0.825E-03 0.04 1.2 T 6 -171.8775777 -0.415030E-05 0.241E-03 0.04 4.1 T 7 -171.8775783 -0.642493E-06 0.628E-04 0.04 15.8 T 8 -171.8775784 -0.205787E-07 0.413E-04 0.04 24.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -169.6629765 Eh change -0.2384088E-04 Eh gradient norm : 0.0003619 Eh/α predicted -0.8265004E-05 ( -65.33%) displ. norm : 0.0918800 α lambda -0.1640744E-04 maximum displ.: 0.0780740 α in ANC's #1, #9, #12, ... ........................................................................ .............................. CYCLE 190 .............................. ........................................................................ 1 -171.8776099 -0.171878E+03 0.111E-02 0.04 0.0 T 2 -171.8771468 0.463156E-03 0.722E-02 0.04 1.0 T 3 -171.8776061 -0.459317E-03 0.960E-03 0.04 1.0 T 4 -171.8775593 0.468557E-04 0.231E-02 0.04 1.0 T 5 -171.8776068 -0.475351E-04 0.960E-03 0.04 1.0 T 6 -171.8776139 -0.714840E-05 0.117E-03 0.04 8.5 T 7 -171.8776140 -0.671907E-07 0.559E-04 0.04 17.8 T 8 -171.8776140 -0.103918E-07 0.419E-04 0.04 23.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -169.6630004 Eh change -0.2384893E-04 Eh gradient norm : 0.0003380 Eh/α predicted -0.8235151E-05 ( -65.47%) displ. norm : 0.0891231 α lambda -0.1543672E-04 maximum displ.: 0.0761375 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 191 .............................. ........................................................................ 1 -171.8776560 -0.171878E+03 0.101E-02 0.04 0.0 T 2 -171.8774210 0.234976E-03 0.496E-02 0.04 1.0 T 3 -171.8776526 -0.231610E-03 0.797E-03 0.04 1.2 T 4 -171.8775841 0.685099E-04 0.263E-02 0.04 1.0 T 5 -171.8776567 -0.725769E-04 0.582E-03 0.04 1.7 T 6 -171.8776582 -0.151302E-05 0.884E-04 0.04 11.3 T 7 -171.8776582 0.751501E-08 0.672E-04 0.04 14.8 T 8 -171.8776582 -0.163850E-07 0.524E-04 0.04 19.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6630229 Eh change -0.2249589E-04 Eh gradient norm : 0.0003324 Eh/α predicted -0.7746108E-05 ( -65.57%) displ. norm : 0.0835536 α lambda -0.1427346E-04 maximum displ.: 0.0722491 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 192 .............................. ........................................................................ 1 -171.8776823 -0.171878E+03 0.873E-03 0.04 0.0 T 2 -171.8776624 0.198467E-04 0.144E-02 0.04 1.0 T 3 -171.8776359 0.265128E-04 0.256E-02 0.04 1.0 T 4 -171.8776591 -0.231537E-04 0.153E-02 0.04 1.0 T 5 -171.8776801 -0.210025E-04 0.688E-03 0.04 1.4 T 6 -171.8776827 -0.264067E-05 0.735E-04 0.04 13.5 T 7 -171.8776827 0.519876E-08 0.601E-04 0.04 16.6 T 8 -171.8776827 -0.238625E-07 0.403E-04 0.04 24.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -169.6630439 Eh change -0.2099454E-04 Eh gradient norm : 0.0003243 Eh/α predicted -0.7163186E-05 ( -65.88%) displ. norm : 0.0783206 α lambda -0.1339196E-04 maximum displ.: 0.0682261 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 193 .............................. ........................................................................ 1 -171.8776946 -0.171878E+03 0.807E-03 0.04 0.0 T 2 -171.8776748 0.198131E-04 0.137E-02 0.04 1.0 T 3 -171.8776547 0.200707E-04 0.242E-02 0.04 1.0 T 4 -171.8776568 -0.211047E-05 0.189E-02 0.04 1.0 T 5 -171.8776944 -0.376324E-04 0.444E-03 0.04 2.2 T 6 -171.8776949 -0.424176E-06 0.108E-03 0.04 9.2 T 7 -171.8776949 -0.939005E-07 0.575E-04 0.04 17.3 T 8 -171.8776950 -0.139287E-07 0.482E-04 0.04 20.6 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6630636 Eh change -0.1976084E-04 Eh gradient norm : 0.0003215 Eh/α predicted -0.6717297E-05 ( -66.01%) displ. norm : 0.0764457 α lambda -0.1310573E-04 maximum displ.: 0.0664013 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 194 .............................. ........................................................................ 1 -171.8777210 -0.171878E+03 0.870E-03 0.04 0.0 T 2 -171.8776172 0.103799E-03 0.381E-02 0.04 1.0 T 3 -171.8777013 -0.841166E-04 0.154E-02 0.04 1.0 T 4 -171.8776983 0.302155E-05 0.156E-02 0.04 1.0 T 5 -171.8777218 -0.235804E-04 0.255E-03 0.04 3.9 T 6 -171.8777220 -0.153303E-06 0.116E-03 0.04 8.6 T 7 -171.8777220 -0.233368E-07 0.242E-04 0.04 41.2 T 8 -171.8777220 0.102602E-10 0.241E-04 0.04 41.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.070 sec * total energy : -169.6630830 Eh change -0.1937596E-04 Eh gradient norm : 0.0003138 Eh/α predicted -0.6573629E-05 ( -66.07%) displ. norm : 0.0782637 α lambda -0.1341134E-04 maximum displ.: 0.0674305 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 195 .............................. ........................................................................ 1 -171.8777260 -0.171878E+03 0.933E-03 0.04 0.0 T 2 -171.8775595 0.166552E-03 0.476E-02 0.04 1.0 T 3 -171.8777119 -0.152494E-03 0.134E-02 0.04 1.0 T 4 -171.8777022 0.976972E-05 0.162E-02 0.04 1.0 T 5 -171.8777274 -0.252476E-04 0.258E-03 0.04 3.9 T 6 -171.8777276 -0.132320E-06 0.924E-04 0.04 10.8 T 7 -171.8777276 -0.871867E-08 0.252E-04 0.04 39.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.069 sec * total energy : -169.6631028 Eh change -0.1982418E-04 Eh gradient norm : 0.0003008 Eh/α predicted -0.6728009E-05 ( -66.06%) displ. norm : 0.0838959 α lambda -0.1416012E-04 maximum displ.: 0.0710538 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 196 .............................. ........................................................................ 1 -171.8777201 -0.171878E+03 0.979E-03 0.04 0.0 T 2 -171.8775655 0.154508E-03 0.461E-02 0.04 1.0 T 3 -171.8777008 -0.135215E-03 0.155E-02 0.04 1.0 T 4 -171.8776851 0.156318E-04 0.192E-02 0.04 1.0 T 5 -171.8777208 -0.356759E-04 0.430E-03 0.04 2.3 T 6 -171.8777215 -0.738283E-06 0.790E-04 0.04 12.6 T 7 -171.8777216 -0.704782E-08 0.268E-04 0.04 37.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.070 sec * total energy : -169.6631237 Eh change -0.2084821E-04 Eh gradient norm : 0.0002983 Eh/α predicted -0.7103112E-05 ( -65.93%) displ. norm : 0.0917000 α lambda -0.1508531E-04 maximum displ.: 0.0763642 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 197 .............................. ........................................................................ 1 -171.8777143 -0.171878E+03 0.132E-02 0.04 0.0 T 2 -171.8769255 0.788803E-03 0.100E-01 0.05 1.0 T 3 -171.8777174 -0.791954E-03 0.834E-03 0.04 1.2 T 4 -171.8777141 0.328573E-05 0.108E-02 0.04 1.0 T 5 -171.8777205 -0.633864E-05 0.279E-03 0.04 3.6 T 6 -171.8777210 -0.546364E-06 0.135E-03 0.04 7.4 T 7 -171.8777211 -0.746042E-07 0.460E-04 0.04 21.6 T 8 -171.8777211 -0.696105E-08 0.207E-04 0.04 48.1 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6631458 Eh change -0.2212131E-04 Eh gradient norm : 0.0002932 Eh/α predicted -0.7571882E-05 ( -65.77%) displ. norm : 0.1000018 α lambda -0.1589719E-04 maximum displ.: 0.0822208 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 198 .............................. ........................................................................ 1 -171.8777023 -0.171878E+03 0.151E-02 0.04 0.0 T 2 -171.8765367 0.116557E-02 0.121E-01 0.05 1.0 T 3 -171.8777102 -0.117355E-02 0.779E-03 0.04 1.3 T 4 -171.8777107 -0.420731E-06 0.868E-03 0.04 1.1 T 5 -171.8777110 -0.349109E-06 0.396E-03 0.04 2.5 T 6 -171.8777123 -0.125230E-05 0.122E-03 0.04 8.2 T 7 -171.8777124 -0.109572E-06 0.432E-04 0.04 23.1 T 8 -171.8777124 -0.255039E-08 0.197E-04 0.04 50.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6631690 Eh change -0.2322092E-04 Eh gradient norm : 0.0002878 Eh/α predicted -0.7984855E-05 ( -65.61%) displ. norm : 0.1072688 α lambda -0.1640469E-04 maximum displ.: 0.0872407 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 199 .............................. ........................................................................ 1 -171.8776881 -0.171878E+03 0.156E-02 0.04 0.0 T 2 -171.8764767 0.121136E-02 0.123E-01 0.05 1.0 T 3 -171.8776974 -0.122070E-02 0.748E-03 0.04 1.3 T 4 -171.8776978 -0.394022E-06 0.851E-03 0.04 1.2 T 5 -171.8776979 -0.933548E-07 0.354E-03 0.04 2.8 T 6 -171.8776985 -0.634152E-06 0.192E-03 0.04 5.2 T 7 -171.8776986 -0.549069E-07 0.575E-04 0.04 17.3 T 8 -171.8776986 -0.287535E-07 0.181E-04 0.04 55.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6631929 Eh change -0.2386034E-04 Eh gradient norm : 0.0002838 Eh/α predicted -0.8245467E-05 ( -65.44%) displ. norm : 0.1105769 α lambda -0.1627468E-04 maximum displ.: 0.0896514 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 200 .............................. ........................................................................ 1 -171.8776899 -0.171878E+03 0.160E-02 0.04 0.0 T 2 -171.8764673 0.122262E-02 0.124E-01 0.05 1.0 T 3 -171.8776983 -0.123103E-02 0.832E-03 0.04 1.2 T 4 -171.8776982 0.130243E-06 0.959E-03 0.04 1.0 T 5 -171.8777000 -0.178468E-05 0.278E-03 0.04 3.6 T 6 -171.8777005 -0.516563E-06 0.109E-03 0.04 9.1 T 7 -171.8777005 -0.111961E-07 0.642E-04 0.04 15.5 T 8 -171.8777005 -0.141489E-07 0.166E-04 0.04 59.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6632166 Eh change -0.2371758E-04 Eh gradient norm : 0.0002869 Eh/α predicted -0.8183413E-05 ( -65.50%) displ. norm : 0.1102685 α lambda -0.1569032E-04 maximum displ.: 0.0894104 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 201 .............................. ........................................................................ 1 -171.8776829 -0.171878E+03 0.150E-02 0.04 0.0 T 2 -171.8766527 0.103015E-02 0.113E-01 0.05 1.0 T 3 -171.8776916 -0.103885E-02 0.688E-03 0.04 1.4 T 4 -171.8776874 0.423077E-05 0.995E-03 0.04 1.0 T 5 -171.8776913 -0.393231E-05 0.308E-03 0.04 3.2 T 6 -171.8776917 -0.394572E-06 0.203E-03 0.04 4.9 T 7 -171.8776919 -0.180044E-06 0.384E-04 0.04 25.9 T 8 -171.8776919 0.564876E-08 0.384E-04 0.04 25.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6632395 Eh change -0.2286422E-04 Eh gradient norm : 0.0002882 Eh/α predicted -0.7889706E-05 ( -65.49%) displ. norm : 0.1064111 α lambda -0.1472758E-04 maximum displ.: 0.0865542 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 202 .............................. ........................................................................ 1 -171.8776903 -0.171878E+03 0.140E-02 0.04 0.0 T 2 -171.8769802 0.710115E-03 0.951E-02 0.05 1.0 T 3 -171.8776921 -0.711944E-03 0.920E-03 0.04 1.1 T 4 -171.8776835 0.865117E-05 0.129E-02 0.04 1.0 T 5 -171.8776963 -0.128184E-04 0.228E-03 0.04 4.4 T 6 -171.8776964 -0.125235E-06 0.153E-03 0.04 6.5 T 7 -171.8776964 -0.122727E-07 0.338E-04 0.04 29.4 T 8 -171.8776964 -0.463797E-08 0.179E-04 0.04 55.5 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6632610 Eh change -0.2151272E-04 Eh gradient norm : 0.0002761 Eh/α predicted -0.7401357E-05 ( -65.60%) displ. norm : 0.0996436 α lambda -0.1348936E-04 maximum displ.: 0.0817135 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 203 .............................. ........................................................................ 1 -171.8777102 -0.171878E+03 0.117E-02 0.04 0.0 T 2 -171.8773960 0.314163E-03 0.630E-02 0.04 1.0 T 3 -171.8777107 -0.314739E-03 0.798E-03 0.04 1.2 T 4 -171.8777121 -0.137458E-05 0.795E-03 0.04 1.3 T 5 -171.8777128 -0.738695E-06 0.283E-03 0.04 3.5 T 6 -171.8777129 -0.530074E-07 0.171E-03 0.04 5.8 T 7 -171.8777130 -0.139235E-06 0.280E-04 0.04 35.5 T 8 -171.8777130 0.170199E-07 0.461E-04 0.04 21.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6632807 Eh change -0.1972757E-04 Eh gradient norm : 0.0002688 Eh/α predicted -0.6775867E-05 ( -65.65%) displ. norm : 0.0913576 α lambda -0.1222652E-04 maximum displ.: 0.0756899 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 204 .............................. ........................................................................ 1 -171.8777241 -0.171878E+03 0.109E-02 0.04 0.0 T 2 -171.8775062 0.217935E-03 0.539E-02 0.04 1.0 T 3 -171.8777159 -0.209720E-03 0.115E-02 0.04 1.0 T 4 -171.8776721 0.437518E-04 0.225E-02 0.04 1.0 T 5 -171.8777258 -0.536944E-04 0.190E-03 0.04 5.2 T 6 -171.8777260 -0.211718E-06 0.119E-03 0.04 8.4 T 7 -171.8777261 -0.219852E-07 0.409E-04 0.04 24.4 T 8 -171.8777261 -0.120388E-07 0.141E-04 0.04 70.4 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.069 sec * total energy : -169.6632987 Eh change -0.1798970E-04 Eh gradient norm : 0.0002819 Eh/α predicted -0.6138425E-05 ( -65.88%) displ. norm : 0.0848273 α lambda -0.1134910E-04 maximum displ.: 0.0709166 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 205 .............................. ........................................................................ 1 -171.8777315 -0.171878E+03 0.921E-03 0.04 0.0 T 2 -171.8777315 -0.563700E-07 0.623E-03 0.04 1.6 T 3 -171.8777309 0.653822E-06 0.888E-03 0.04 1.1 T 4 -171.8777277 0.319822E-05 0.759E-03 0.04 1.3 T 5 -171.8777260 0.167642E-05 0.837E-03 0.04 1.2 T 6 -171.8777317 -0.569002E-05 0.796E-04 0.04 12.5 T 7 -171.8777317 -0.613011E-08 0.246E-04 0.04 40.5 T 8 -171.8777317 0.903867E-08 0.345E-04 0.04 28.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6633155 Eh change -0.1676355E-04 Eh gradient norm : 0.0002652 Eh/α predicted -0.5697058E-05 ( -66.02%) displ. norm : 0.0806107 α lambda -0.1085333E-04 maximum displ.: 0.0677807 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 206 .............................. ........................................................................ 1 -171.8777542 -0.171878E+03 0.903E-03 0.04 0.0 T 2 -171.8777534 0.783831E-06 0.604E-03 0.04 1.6 T 3 -171.8776268 0.126638E-03 0.353E-02 0.04 1.0 T 4 -171.8777335 -0.106745E-03 0.133E-02 0.04 1.0 T 5 -171.8777541 -0.205738E-04 0.257E-03 0.04 3.9 T 6 -171.8777543 -0.175609E-06 0.130E-03 0.04 7.6 T 7 -171.8777544 -0.110528E-06 0.410E-04 0.04 24.2 T 8 -171.8777544 -0.136492E-07 0.257E-04 0.04 38.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6633316 Eh change -0.1609777E-04 Eh gradient norm : 0.0002628 Eh/α predicted -0.5445902E-05 ( -66.17%) displ. norm : 0.0803241 α lambda -0.1091437E-04 maximum displ.: 0.0675600 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 207 .............................. ........................................................................ 1 -171.8777666 -0.171878E+03 0.935E-03 0.04 0.0 T 2 -171.8777243 0.423881E-04 0.220E-02 0.04 1.0 T 3 -171.8777387 -0.144059E-04 0.206E-02 0.04 1.0 T 4 -171.8777354 0.323155E-05 0.182E-02 0.04 1.0 T 5 -171.8777671 -0.316515E-04 0.226E-03 0.04 4.4 T 6 -171.8777671 -0.360431E-07 0.110E-03 0.04 9.1 T 7 -171.8777672 -0.565897E-07 0.311E-04 0.04 32.0 T 8 -171.8777672 0.928915E-08 0.385E-04 0.04 25.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6633477 Eh change -0.1613383E-04 Eh gradient norm : 0.0002671 Eh/α predicted -0.5474620E-05 ( -66.07%) displ. norm : 0.0836282 α lambda -0.1139646E-04 maximum displ.: 0.0699822 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 208 .............................. ........................................................................ 1 -171.8777780 -0.171878E+03 0.101E-02 0.04 0.0 T 2 -171.8776473 0.130736E-03 0.373E-02 0.04 1.0 T 3 -171.8777774 -0.130128E-03 0.975E-03 0.04 1.0 T 4 -171.8776995 0.779722E-04 0.276E-02 0.04 1.0 T 5 -171.8777767 -0.772571E-04 0.569E-03 0.04 1.7 T 6 -171.8777792 -0.251488E-05 0.125E-03 0.04 8.0 T 7 -171.8777793 -0.700997E-07 0.379E-04 0.04 26.3 T 8 -171.8777793 0.954097E-08 0.459E-04 0.04 21.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6633645 Eh change -0.1684178E-04 Eh gradient norm : 0.0002713 Eh/α predicted -0.5718468E-05 ( -66.05%) displ. norm : 0.0906073 α lambda -0.1232716E-04 maximum displ.: 0.0753140 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 209 .............................. ........................................................................ 1 -171.8778028 -0.171878E+03 0.111E-02 0.04 0.0 T 2 -171.8776557 0.147168E-03 0.403E-02 0.04 1.0 T 3 -171.8777953 -0.139603E-03 0.144E-02 0.04 1.0 T 4 -171.8777420 0.532295E-04 0.249E-02 0.04 1.0 T 5 -171.8778042 -0.621567E-04 0.223E-03 0.04 4.5 T 6 -171.8778042 -0.374190E-07 0.139E-03 0.04 7.2 T 7 -171.8778043 -0.525805E-07 0.436E-04 0.04 22.8 T 8 -171.8778043 0.263939E-07 0.623E-04 0.04 16.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6633827 Eh change -0.1819335E-04 Eh gradient norm : 0.0002825 Eh/α predicted -0.6188638E-05 ( -65.98%) displ. norm : 0.0995378 α lambda -0.1342078E-04 maximum displ.: 0.0822122 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 210 .............................. ........................................................................ 1 -171.8778169 -0.171878E+03 0.122E-02 0.04 0.0 T 2 -171.8775271 0.289719E-03 0.561E-02 0.04 1.0 T 3 -171.8778188 -0.291624E-03 0.983E-03 0.04 1.0 T 4 -171.8777288 0.899323E-04 0.299E-02 0.04 1.0 T 5 -171.8778177 -0.888490E-04 0.547E-03 0.04 1.8 T 6 -171.8778194 -0.171409E-05 0.175E-03 0.04 5.7 T 7 -171.8778195 -0.133815E-06 0.470E-04 0.04 21.2 T 8 -171.8778195 0.348719E-07 0.686E-04 0.04 14.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6634024 Eh change -0.1963444E-04 Eh gradient norm : 0.0002929 Eh/α predicted -0.6741370E-05 ( -65.67%) displ. norm : 0.1065521 α lambda -0.1399011E-04 maximum displ.: 0.0878006 α in ANC's #1, #2, #20, ... ........................................................................ .............................. CYCLE 211 .............................. ........................................................................ 1 -171.8778448 -0.171878E+03 0.128E-02 0.04 0.0 T 2 -171.8774768 0.367999E-03 0.634E-02 0.04 1.0 T 3 -171.8778477 -0.370828E-03 0.983E-03 0.04 1.0 T 4 -171.8777520 0.956734E-04 0.308E-02 0.04 1.0 T 5 -171.8778478 -0.958296E-04 0.350E-03 0.04 2.8 T 6 -171.8778481 -0.240194E-06 0.190E-03 0.04 5.2 T 7 -171.8778482 -0.120032E-06 0.530E-04 0.04 18.8 T 8 -171.8778481 0.486821E-07 0.821E-04 0.04 12.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6634227 Eh change -0.2038717E-04 Eh gradient norm : 0.0002991 Eh/α predicted -0.7030908E-05 ( -65.51%) displ. norm : 0.1093038 α lambda -0.1391934E-04 maximum displ.: 0.0901006 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 212 .............................. ........................................................................ 1 -171.8778860 -0.171878E+03 0.125E-02 0.04 0.0 T 2 -171.8775733 0.312698E-03 0.579E-02 0.04 1.0 T 3 -171.8778885 -0.315143E-03 0.991E-03 0.04 1.0 T 4 -171.8777931 0.953913E-04 0.306E-02 0.04 1.0 T 5 -171.8778889 -0.957807E-04 0.261E-03 0.04 3.8 T 6 -171.8778890 -0.111963E-06 0.169E-03 0.04 5.9 T 7 -171.8778890 -0.213198E-07 0.597E-04 0.04 16.7 T 8 -171.8778890 0.311014E-07 0.776E-04 0.04 12.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6634430 Eh change -0.2027189E-04 Eh gradient norm : 0.0002989 Eh/α predicted -0.6998686E-05 ( -65.48%) displ. norm : 0.1096141 α lambda -0.1356881E-04 maximum displ.: 0.0907472 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 213 .............................. ........................................................................ 1 -171.8779089 -0.171878E+03 0.121E-02 0.04 0.0 T 2 -171.8775638 0.345083E-03 0.612E-02 0.04 1.0 T 3 -171.8779119 -0.348061E-03 0.849E-03 0.04 1.2 T 4 -171.8778234 0.884559E-04 0.295E-02 0.04 1.0 T 5 -171.8779120 -0.885591E-04 0.280E-03 0.04 3.6 T 6 -171.8779121 -0.857731E-07 0.183E-03 0.04 5.5 T 7 -171.8779122 -0.600219E-07 0.541E-04 0.04 18.4 T 8 -171.8779121 0.352098E-07 0.755E-04 0.04 13.2 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.069 sec * total energy : -169.6634628 Eh change -0.1973690E-04 Eh gradient norm : 0.0002763 Eh/α predicted -0.6822359E-05 ( -65.43%) displ. norm : 0.1046887 α lambda -0.1255753E-04 maximum displ.: 0.0873700 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 214 .............................. ........................................................................ 1 -171.8779712 -0.171878E+03 0.107E-02 0.04 0.0 T 2 -171.8778066 0.164586E-03 0.413E-02 0.04 1.0 T 3 -171.8779714 -0.164780E-03 0.104E-02 0.04 1.0 T 4 -171.8779025 0.689490E-04 0.262E-02 0.04 1.0 T 5 -171.8779722 -0.697146E-04 0.264E-03 0.04 3.8 T 6 -171.8779729 -0.737446E-06 0.136E-03 0.04 7.3 T 7 -171.8779730 -0.638125E-07 0.560E-04 0.04 17.8 T 8 -171.8779730 0.382994E-08 0.563E-04 0.04 17.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6634811 Eh change -0.1837079E-04 Eh gradient norm : 0.0002462 Eh/α predicted -0.6311828E-05 ( -65.64%) displ. norm : 0.0959622 α lambda -0.1125205E-04 maximum displ.: 0.0808530 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 215 .............................. ........................................................................ 1 -171.8779937 -0.171878E+03 0.916E-03 0.04 0.0 T 2 -171.8779139 0.798646E-04 0.285E-02 0.04 1.0 T 3 -171.8779893 -0.754499E-04 0.124E-02 0.04 1.0 T 4 -171.8779465 0.427946E-04 0.216E-02 0.04 1.0 T 5 -171.8779941 -0.476036E-04 0.267E-03 0.04 3.7 T 6 -171.8779947 -0.631718E-06 0.139E-03 0.04 7.2 T 7 -171.8779947 0.270478E-08 0.490E-04 0.04 20.3 T 8 -171.8779948 -0.527146E-08 0.473E-04 0.04 21.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.070 sec * total energy : -169.6634976 Eh change -0.1648918E-04 Eh gradient norm : 0.0002337 Eh/α predicted -0.5651086E-05 ( -65.73%) displ. norm : 0.0863286 α lambda -0.1000243E-04 maximum displ.: 0.0733915 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 216 .............................. ........................................................................ 1 -171.8780373 -0.171878E+03 0.775E-03 0.04 0.0 T 2 -171.8780375 -0.110017E-06 0.678E-03 0.04 1.5 T 3 -171.8780375 -0.637254E-07 0.509E-03 0.04 2.0 T 4 -171.8780227 0.148070E-04 0.135E-02 0.04 1.0 T 5 -171.8780351 -0.124254E-04 0.492E-03 0.04 2.0 T 6 -171.8780376 -0.249352E-05 0.966E-04 0.04 10.3 T 7 -171.8780377 -0.310183E-07 0.306E-04 0.04 32.6 T 8 -171.8780377 0.200015E-08 0.331E-04 0.04 30.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.069 sec * total energy : -169.6635123 Eh change -0.1471971E-04 Eh gradient norm : 0.0002340 Eh/α predicted -0.5019497E-05 ( -65.90%) displ. norm : 0.0798221 α lambda -0.9226295E-05 maximum displ.: 0.0681921 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 217 .............................. ........................................................................ 1 -171.8780433 -0.171878E+03 0.746E-03 0.04 0.0 T 2 -171.8780044 0.388426E-04 0.250E-02 0.04 1.0 T 3 -171.8780185 -0.141256E-04 0.167E-02 0.04 1.0 T 4 -171.8780222 -0.362720E-05 0.149E-02 0.04 1.0 T 5 -171.8780437 -0.215637E-04 0.130E-03 0.04 7.6 T 6 -171.8780438 -0.956177E-07 0.746E-04 0.04 13.3 T 7 -171.8780438 -0.181925E-07 0.226E-04 0.04 44.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.070 sec * total energy : -169.6635260 Eh change -0.1366504E-04 Eh gradient norm : 0.0002372 Eh/α predicted -0.4627712E-05 ( -66.13%) displ. norm : 0.0764904 α lambda -0.8870798E-05 maximum displ.: 0.0654405 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 218 .............................. ........................................................................ 1 -171.8780445 -0.171878E+03 0.699E-03 0.04 0.0 T 2 -171.8780101 0.343268E-04 0.235E-02 0.04 1.0 T 3 -171.8780215 -0.113840E-04 0.161E-02 0.04 1.0 T 4 -171.8780272 -0.571166E-05 0.134E-02 0.04 1.0 T 5 -171.8780448 -0.175389E-04 0.166E-03 0.04 6.0 T 6 -171.8780449 -0.167913E-06 0.138E-03 0.04 7.2 T 7 -171.8780450 -0.473516E-07 0.295E-04 0.04 33.7 T 8 -171.8780450 -0.493839E-08 0.218E-04 0.04 45.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6635391 Eh change -0.1313346E-04 Eh gradient norm : 0.0002593 Eh/α predicted -0.4448597E-05 ( -66.13%) displ. norm : 0.0754478 α lambda -0.8719126E-05 maximum displ.: 0.0643795 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 219 .............................. ........................................................................ 1 -171.8780393 -0.171878E+03 0.959E-03 0.04 0.0 T 2 -171.8775956 0.443781E-03 0.759E-02 0.04 1.0 T 3 -171.8780366 -0.441088E-03 0.924E-03 0.04 1.1 T 4 -171.8780399 -0.328309E-05 0.723E-03 0.04 1.4 T 5 -171.8780418 -0.189158E-05 0.420E-03 0.04 2.4 T 6 -171.8780431 -0.130408E-05 0.115E-03 0.04 8.6 T 7 -171.8780431 -0.241811E-07 0.366E-04 0.04 27.2 T 8 -171.8780431 -0.403122E-08 0.197E-04 0.04 50.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6635520 Eh change -0.1287885E-04 Eh gradient norm : 0.0002400 Eh/α predicted -0.4372116E-05 ( -66.05%) displ. norm : 0.0755904 α lambda -0.8622530E-05 maximum displ.: 0.0642898 α in ANC's #1, #2, #3, ... * RMSD in coord.: 0.2949880 α energy gain -0.7036280E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0007610869373153E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010175 0.010298 0.010469 0.010489 0.010588 0.010748 0.010823 0.010997 0.011264 0.011330 0.011534 Highest eigenvalues 2.255583 2.255969 2.334303 2.336636 2.384287 2.415628 ........................................................................ .............................. CYCLE 220 .............................. ........................................................................ 1 -171.8780146 -0.171878E+03 0.911E-03 0.04 0.0 T 2 -171.8776665 0.348069E-03 0.673E-02 0.04 1.0 T 3 -171.8780094 -0.342845E-03 0.102E-02 0.04 1.0 T 4 -171.8780144 -0.503317E-05 0.687E-03 0.04 1.4 T 5 -171.8780173 -0.290051E-05 0.199E-03 0.04 5.0 T 6 -171.8780176 -0.300420E-06 0.782E-04 0.04 12.7 T 7 -171.8780176 -0.815459E-08 0.387E-04 0.04 25.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.070 sec * total energy : -169.6635647 Eh change -0.1269459E-04 Eh gradient norm : 0.0002347 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0291245 α lambda -0.9058488E-07 maximum displ.: 0.0285592 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 221 .............................. ........................................................................ 1 -171.8779931 -0.171878E+03 0.280E-03 0.04 0.0 T 2 -171.8779767 0.163220E-04 0.149E-02 0.04 1.0 T 3 -171.8779911 -0.143339E-04 0.496E-03 0.04 2.0 T 4 -171.8779914 -0.288377E-06 0.431E-03 0.04 2.3 T 5 -171.8779932 -0.185202E-05 0.578E-04 0.04 17.2 T 6 -171.8779932 0.157619E-07 0.603E-04 0.04 16.5 T 7 -171.8779932 -0.244709E-07 0.220E-04 0.04 45.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.070 sec * total energy : -169.6635703 Eh change -0.5603927E-05 Eh gradient norm : 0.0002462 Eh/α predicted -0.1920220E-05 ( -65.73%) displ. norm : 0.0327381 α lambda -0.4164087E-05 maximum displ.: 0.0305080 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 222 .............................. ........................................................................ 1 -171.8779610 -0.171878E+03 0.349E-03 0.04 0.0 T 2 -171.8779337 0.272738E-04 0.183E-02 0.04 1.0 T 3 -171.8779609 -0.272087E-04 0.306E-03 0.04 3.3 T 4 -171.8779611 -0.124317E-06 0.256E-03 0.04 3.9 T 5 -171.8779612 -0.161629E-06 0.194E-03 0.04 5.1 T 6 -171.8779613 -0.274060E-07 0.594E-04 0.04 16.8 T 7 -171.8779613 -0.160044E-07 0.157E-04 0.04 63.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.070 sec * total energy : -169.6635763 Eh change -0.6008862E-05 Eh gradient norm : 0.0002672 Eh/α predicted -0.2083847E-05 ( -65.32%) displ. norm : 0.0399033 α lambda -0.4885595E-05 maximum displ.: 0.0352348 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 223 .............................. ........................................................................ 1 -171.8779544 -0.171878E+03 0.516E-03 0.04 0.0 T 2 -171.8779150 0.394093E-04 0.238E-02 0.04 1.0 T 3 -171.8779428 -0.277456E-04 0.118E-02 0.04 1.0 T 4 -171.8779532 -0.104490E-04 0.465E-03 0.04 2.1 T 5 -171.8779547 -0.147719E-05 0.328E-03 0.04 3.0 T 6 -171.8779548 -0.164562E-06 0.377E-04 0.04 26.4 T 7 -171.8779548 0.232462E-07 0.587E-04 0.04 17.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.069 sec * total energy : -169.6635832 Eh change -0.6905789E-05 Eh gradient norm : 0.0002560 Eh/α predicted -0.2449618E-05 ( -64.53%) displ. norm : 0.0471238 α lambda -0.5314363E-05 maximum displ.: 0.0402015 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 224 .............................. ........................................................................ 1 -171.8779764 -0.171878E+03 0.499E-03 0.04 0.0 T 2 -171.8779662 0.101429E-04 0.119E-02 0.04 1.0 T 3 -171.8779650 0.127393E-05 0.122E-02 0.04 1.0 T 4 -171.8779751 -0.101703E-04 0.500E-03 0.04 2.0 T 5 -171.8779765 -0.132814E-05 0.152E-03 0.04 6.5 T 6 -171.8779765 -0.355208E-07 0.102E-03 0.04 9.8 T 7 -171.8779765 -0.521489E-07 0.230E-04 0.04 43.3 T 8 -171.8779766 -0.272587E-08 0.145E-04 0.04 68.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6635909 Eh change -0.7661665E-05 Eh gradient norm : 0.0002562 Eh/α predicted -0.2660090E-05 ( -65.28%) displ. norm : 0.0531992 α lambda -0.5651618E-05 maximum displ.: 0.0445595 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 225 .............................. ........................................................................ 1 -171.8779323 -0.171878E+03 0.743E-03 0.04 0.0 T 2 -171.8777445 0.187795E-03 0.496E-02 0.04 1.0 T 3 -171.8779283 -0.183846E-03 0.843E-03 0.04 1.2 T 4 -171.8779285 -0.166274E-06 0.861E-03 0.04 1.2 T 5 -171.8779330 -0.446638E-05 0.322E-03 0.04 3.1 T 6 -171.8779339 -0.914255E-06 0.104E-03 0.04 9.5 T 7 -171.8779339 -0.879072E-08 0.383E-04 0.04 26.0 T 8 -171.8779339 -0.867936E-08 0.159E-04 0.04 62.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6635990 Eh change -0.8081990E-05 Eh gradient norm : 0.0002140 Eh/α predicted -0.2830563E-05 ( -64.98%) displ. norm : 0.0561453 α lambda -0.5590372E-05 maximum displ.: 0.0467362 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 226 .............................. ........................................................................ 1 -171.8778659 -0.171878E+03 0.689E-03 0.04 0.0 T 2 -171.8777527 0.113132E-03 0.381E-02 0.04 1.0 T 3 -171.8778609 -0.108166E-03 0.919E-03 0.04 1.1 T 4 -171.8778661 -0.524571E-05 0.499E-03 0.04 2.0 T 5 -171.8778666 -0.435802E-06 0.323E-03 0.04 3.1 T 6 -171.8778667 -0.148578E-06 0.125E-03 0.04 8.0 T 7 -171.8778669 -0.130901E-06 0.225E-04 0.04 44.2 T 8 -171.8778669 -0.242076E-08 0.145E-04 0.04 68.7 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.069 sec * total energy : -169.6636070 Eh change -0.8055782E-05 Eh gradient norm : 0.0001962 Eh/α predicted -0.2799390E-05 ( -65.25%) displ. norm : 0.0559087 α lambda -0.5362423E-05 maximum displ.: 0.0466309 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 227 .............................. ........................................................................ 1 -171.8778686 -0.171878E+03 0.740E-03 0.04 0.0 T 2 -171.8777272 0.141470E-03 0.440E-02 0.04 1.0 T 3 -171.8778586 -0.131499E-03 0.113E-02 0.04 1.0 T 4 -171.8778568 0.183257E-05 0.115E-02 0.04 1.0 T 5 -171.8778697 -0.129110E-04 0.287E-03 0.04 3.5 T 6 -171.8778698 -0.107962E-06 0.617E-04 0.04 16.1 T 7 -171.8778699 -0.164143E-07 0.338E-04 0.04 29.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.070 sec * total energy : -169.6636148 Eh change -0.7753848E-05 Eh gradient norm : 0.0002073 Eh/α predicted -0.2688674E-05 ( -65.32%) displ. norm : 0.0541920 α lambda -0.5100977E-05 maximum displ.: 0.0454600 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 228 .............................. ........................................................................ 1 -171.8778669 -0.171878E+03 0.664E-03 0.04 0.0 T 2 -171.8778041 0.628838E-04 0.299E-02 0.04 1.0 T 3 -171.8778531 -0.490528E-04 0.130E-02 0.04 1.0 T 4 -171.8778624 -0.932428E-05 0.790E-03 0.04 1.3 T 5 -171.8778672 -0.472570E-05 0.409E-03 0.04 2.4 T 6 -171.8778675 -0.349265E-06 0.806E-04 0.04 12.3 T 7 -171.8778676 -0.449070E-07 0.260E-04 0.04 38.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.069 sec * total energy : -169.6636222 Eh change -0.7469787E-05 Eh gradient norm : 0.0001972 Eh/α predicted -0.2555067E-05 ( -65.79%) displ. norm : 0.0530609 α lambda -0.4997584E-05 maximum displ.: 0.0446929 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 229 .............................. ........................................................................ 1 -171.8778285 -0.171878E+03 0.651E-03 0.04 0.0 T 2 -171.8777887 0.398209E-04 0.246E-02 0.04 1.0 T 3 -171.8778118 -0.230935E-04 0.140E-02 0.04 1.0 T 4 -171.8778195 -0.775532E-05 0.102E-02 0.04 1.0 T 5 -171.8778287 -0.911029E-05 0.348E-03 0.04 2.9 T 6 -171.8778289 -0.254115E-06 0.686E-04 0.04 14.5 T 7 -171.8778289 -0.299014E-07 0.215E-04 0.04 46.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.070 sec * total energy : -169.6636296 Eh change -0.7345022E-05 Eh gradient norm : 0.0001923 Eh/α predicted -0.2503475E-05 ( -65.92%) displ. norm : 0.0542821 α lambda -0.5135008E-05 maximum displ.: 0.0456148 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 230 .............................. ........................................................................ 1 -171.8778259 -0.171878E+03 0.733E-03 0.04 0.0 T 2 -171.8777314 0.945615E-04 0.364E-02 0.04 1.0 T 3 -171.8778118 -0.804317E-04 0.133E-02 0.04 1.0 T 4 -171.8778213 -0.950673E-05 0.824E-03 0.04 1.2 T 5 -171.8778265 -0.520124E-05 0.303E-03 0.04 3.3 T 6 -171.8778267 -0.213632E-06 0.102E-03 0.04 9.8 T 7 -171.8778268 -0.648237E-07 0.317E-04 0.04 31.4 T 8 -171.8778268 -0.441986E-08 0.170E-04 0.04 58.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -169.6636371 Eh change -0.7540809E-05 Eh gradient norm : 0.0001833 Eh/α predicted -0.2571117E-05 ( -65.90%) displ. norm : 0.0571848 α lambda -0.5420678E-05 maximum displ.: 0.0479990 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 231 .............................. ........................................................................ 1 -171.8778329 -0.171878E+03 0.726E-03 0.04 0.0 T 2 -171.8778109 0.220180E-04 0.197E-02 0.04 1.0 T 3 -171.8778030 0.788925E-05 0.187E-02 0.04 1.0 T 4 -171.8778207 -0.177346E-04 0.119E-02 0.04 1.0 T 5 -171.8778331 -0.123484E-04 0.189E-03 0.04 5.3 T 6 -171.8778332 -0.130566E-06 0.100E-03 0.04 9.9 T 7 -171.8778332 -0.217580E-07 0.304E-04 0.04 32.8 T 8 -171.8778332 -0.270089E-08 0.183E-04 0.04 54.4 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.069 sec * total energy : -169.6636451 Eh change -0.7935855E-05 Eh gradient norm : 0.0001859 Eh/α predicted -0.2716361E-05 ( -65.77%) displ. norm : 0.0611868 α lambda -0.5728277E-05 maximum displ.: 0.0510870 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 232 .............................. ........................................................................ 1 -171.8778109 -0.171878E+03 0.736E-03 0.04 0.0 T 2 -171.8778098 0.108586E-05 0.637E-03 0.04 1.6 T 3 -171.8777651 0.447042E-04 0.228E-02 0.04 1.0 T 4 -171.8778106 -0.455580E-04 0.440E-03 0.04 2.3 T 5 -171.8778107 -0.280092E-07 0.376E-03 0.04 2.6 T 6 -171.8778111 -0.388878E-06 0.816E-04 0.04 12.2 T 7 -171.8778111 -0.202483E-07 0.215E-04 0.04 46.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.070 sec * total energy : -169.6636534 Eh change -0.8366194E-05 Eh gradient norm : 0.0001818 Eh/α predicted -0.2869294E-05 ( -65.70%) displ. norm : 0.0645429 α lambda -0.5909643E-05 maximum displ.: 0.0538151 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 233 .............................. ........................................................................ 1 -171.8778209 -0.171878E+03 0.760E-03 0.04 0.0 T 2 -171.8778176 0.324648E-05 0.741E-03 0.04 1.3 T 3 -171.8777223 0.952919E-04 0.342E-02 0.04 1.0 T 4 -171.8778156 -0.932823E-04 0.794E-03 0.04 1.3 T 5 -171.8778210 -0.541482E-05 0.178E-03 0.04 5.6 T 6 -171.8778211 -0.595255E-07 0.103E-03 0.04 9.6 T 7 -171.8778211 -0.220021E-07 0.248E-04 0.04 40.2 T 8 -171.8778211 0.274537E-08 0.284E-04 0.04 35.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.069 sec * total energy : -169.6636621 Eh change -0.8619061E-05 Eh gradient norm : 0.0001745 Eh/α predicted -0.2960640E-05 ( -65.65%) displ. norm : 0.0659228 α lambda -0.5861777E-05 maximum displ.: 0.0550156 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 234 .............................. ........................................................................ 1 -171.8778495 -0.171878E+03 0.759E-03 0.04 0.0 T 2 -171.8778495 -0.126713E-07 0.673E-03 0.04 1.5 T 3 -171.8778483 0.126865E-05 0.522E-03 0.04 1.9 T 4 -171.8777749 0.733683E-04 0.304E-02 0.03 1.0 T 5 -171.8778494 -0.744605E-04 0.269E-03 0.04 3.7 T 6 -171.8778498 -0.398985E-06 0.893E-04 0.04 11.1 T 7 -171.8778498 -0.365409E-08 0.214E-04 0.04 46.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.070 sec * total energy : -169.6636706 Eh change -0.8546734E-05 Eh gradient norm : 0.0002000 Eh/α predicted -0.2936814E-05 ( -65.64%) displ. norm : 0.0641236 α lambda -0.5553374E-05 maximum displ.: 0.0537391 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 235 .............................. ........................................................................ 1 -171.8778386 -0.171878E+03 0.746E-03 0.04 0.0 T 2 -171.8776402 0.198400E-03 0.469E-02 0.03 1.0 T 3 -171.8778375 -0.197341E-03 0.601E-03 0.04 1.7 T 4 -171.8778195 0.180913E-04 0.145E-02 0.04 1.0 T 5 -171.8778400 -0.205368E-04 0.371E-03 0.04 2.7 T 6 -171.8778403 -0.303782E-06 0.769E-04 0.04 12.9 T 7 -171.8778403 -0.130689E-07 0.276E-04 0.04 36.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.070 sec * total energy : -169.6636787 Eh change -0.8070286E-05 Eh gradient norm : 0.0001839 Eh/α predicted -0.2785337E-05 ( -65.49%) displ. norm : 0.0601689 α lambda -0.5069629E-05 maximum displ.: 0.0506802 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 236 .............................. ........................................................................ 1 -171.8778694 -0.171878E+03 0.648E-03 0.04 0.0 T 2 -171.8777317 0.137722E-03 0.385E-02 0.03 1.0 T 3 -171.8778666 -0.134885E-03 0.631E-03 0.04 1.6 T 4 -171.8778506 0.159470E-04 0.140E-02 0.04 1.0 T 5 -171.8778705 -0.198396E-04 0.165E-03 0.04 6.0 T 6 -171.8778706 -0.136987E-06 0.993E-04 0.04 10.0 T 7 -171.8778706 0.150777E-08 0.493E-04 0.04 20.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.069 sec * total energy : -169.6636861 Eh change -0.7399783E-05 Eh gradient norm : 0.0001683 Eh/α predicted -0.2540572E-05 ( -65.67%) displ. norm : 0.0556229 α lambda -0.4616009E-05 maximum displ.: 0.0470751 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 237 .............................. ........................................................................ 1 -171.8778855 -0.171878E+03 0.592E-03 0.04 0.0 T 2 -171.8777236 0.161850E-03 0.427E-02 0.03 1.0 T 3 -171.8778845 -0.160892E-03 0.500E-03 0.04 2.0 T 4 -171.8778720 0.125584E-04 0.122E-02 0.04 1.0 T 5 -171.8778867 -0.147857E-04 0.169E-03 0.04 5.9 T 6 -171.8778868 -0.891464E-07 0.786E-04 0.04 12.7 T 7 -171.8778868 0.432900E-08 0.337E-04 0.04 29.5 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.070 sec * total energy : -169.6636928 Eh change -0.6776328E-05 Eh gradient norm : 0.0001647 Eh/α predicted -0.2311595E-05 ( -65.89%) displ. norm : 0.0515732 α lambda -0.4231743E-05 maximum displ.: 0.0436554 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 238 .............................. ........................................................................ 1 -171.8778840 -0.171878E+03 0.491E-03 0.04 0.0 T 2 -171.8777834 0.100643E-03 0.329E-02 0.03 1.0 T 3 -171.8778792 -0.958238E-04 0.694E-03 0.04 1.4 T 4 -171.8778705 0.873225E-05 0.117E-02 0.04 1.0 T 5 -171.8778848 -0.143655E-04 0.158E-03 0.04 6.3 T 6 -171.8778849 -0.582330E-07 0.689E-04 0.04 14.4 T 7 -171.8778849 0.233441E-07 0.532E-04 0.04 18.7 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.069 sec * total energy : -169.6636990 Eh change -0.6179110E-05 Eh gradient norm : 0.0001604 Eh/α predicted -0.2118666E-05 ( -65.71%) displ. norm : 0.0493004 α lambda -0.3994300E-05 maximum displ.: 0.0416929 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 239 .............................. ........................................................................ 1 -171.8779000 -0.171878E+03 0.451E-03 0.04 0.0 T 2 -171.8778210 0.790615E-04 0.297E-02 0.03 1.0 T 3 -171.8778993 -0.783178E-04 0.389E-03 0.04 2.6 T 4 -171.8778896 0.968057E-05 0.104E-02 0.04 1.0 T 5 -171.8779007 -0.110669E-04 0.730E-04 0.04 13.6 T 6 -171.8779007 -0.121364E-07 0.723E-04 0.04 13.8 T 7 -171.8779007 -0.420591E-07 0.177E-04 0.04 56.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.070 sec * total energy : -169.6637049 Eh change -0.5892076E-05 Eh gradient norm : 0.0001696 Eh/α predicted -0.2000544E-05 ( -66.05%) displ. norm : 0.0475585 α lambda -0.3797649E-05 maximum displ.: 0.0400415 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 240 .............................. ........................................................................ 1 -171.8779125 -0.171878E+03 0.395E-03 0.04 0.0 T 2 -171.8779125 0.223137E-07 0.320E-03 0.04 3.1 T 3 -171.8779100 0.252520E-05 0.516E-03 0.04 1.9 T 4 -171.8779084 0.154244E-05 0.813E-03 0.04 1.2 T 5 -171.8779119 -0.349033E-05 0.299E-03 0.04 3.3 T 6 -171.8779126 -0.672247E-06 0.639E-04 0.04 15.6 T 7 -171.8779126 0.302111E-08 0.457E-04 0.04 21.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.069 sec * total energy : -169.6637105 Eh change -0.5554365E-05 Eh gradient norm : 0.0001732 Eh/α predicted -0.1900955E-05 ( -65.78%) displ. norm : 0.0471619 α lambda -0.3696879E-05 maximum displ.: 0.0394867 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 241 .............................. ........................................................................ 1 -171.8778926 -0.171878E+03 0.433E-03 0.04 0.0 T 2 -171.8777938 0.987764E-04 0.333E-02 0.03 1.0 T 3 -171.8778900 -0.961901E-04 0.549E-03 0.04 1.8 T 4 -171.8778786 0.114343E-04 0.117E-02 0.04 1.0 T 5 -171.8778934 -0.147840E-04 0.187E-03 0.04 5.3 T 6 -171.8778934 -0.519455E-08 0.654E-04 0.04 15.2 T 7 -171.8778934 -0.362706E-07 0.332E-04 0.04 29.9 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.070 sec * total energy : -169.6637159 Eh change -0.5417691E-05 Eh gradient norm : 0.0001540 Eh/α predicted -0.1854857E-05 ( -65.76%) displ. norm : 0.0473774 α lambda -0.3607479E-05 maximum displ.: 0.0394138 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 242 .............................. ........................................................................ 1 -171.8778999 -0.171878E+03 0.385E-03 0.04 0.0 T 2 -171.8778903 0.958985E-05 0.980E-03 0.03 1.0 T 3 -171.8778989 -0.864652E-05 0.539E-03 0.04 1.8 T 4 -171.8778895 0.947374E-05 0.995E-03 0.04 1.0 T 5 -171.8778999 -0.104890E-04 0.105E-03 0.04 9.4 T 6 -171.8779000 -0.769207E-07 0.348E-04 0.04 28.6 T 7 -171.8779000 0.776112E-08 0.306E-04 0.04 32.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.069 sec * total energy : -169.6637212 Eh change -0.5305125E-05 Eh gradient norm : 0.0001397 Eh/α predicted -0.1806984E-05 ( -65.94%) displ. norm : 0.0478702 α lambda -0.3549874E-05 maximum displ.: 0.0395823 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 243 .............................. ........................................................................ 1 -171.8778849 -0.171878E+03 0.390E-03 0.04 0.0 T 2 -171.8778847 0.213876E-06 0.312E-03 0.04 3.2 T 3 -171.8778701 0.146276E-04 0.130E-02 0.04 1.0 T 4 -171.8778850 -0.148579E-04 0.288E-03 0.04 3.5 T 5 -171.8778848 0.123928E-06 0.151E-03 0.04 6.6 T 6 -171.8778850 -0.172813E-06 0.417E-04 0.04 23.8 T 7 -171.8778850 -0.162240E-08 0.221E-04 0.04 45.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.070 sec * total energy : -169.6637264 Eh change -0.5197081E-05 Eh gradient norm : 0.0001383 Eh/α predicted -0.1778319E-05 ( -65.78%) displ. norm : 0.0480138 α lambda -0.3460515E-05 maximum displ.: 0.0395663 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 244 .............................. ........................................................................ 1 -171.8778719 -0.171878E+03 0.403E-03 0.04 0.0 T 2 -171.8778712 0.721638E-06 0.534E-03 0.04 1.9 T 3 -171.8778632 0.799908E-05 0.107E-02 0.03 1.0 T 4 -171.8778520 0.112686E-04 0.140E-02 0.04 1.0 T 5 -171.8778720 -0.200363E-04 0.628E-04 0.04 15.9 T 6 -171.8778720 0.163590E-07 0.776E-04 0.04 12.8 T 7 -171.8778720 -0.449695E-07 0.155E-04 0.04 64.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.070 sec * total energy : -169.6637314 Eh change -0.5048086E-05 Eh gradient norm : 0.0001398 Eh/α predicted -0.1736328E-05 ( -65.60%) displ. norm : 0.0477028 α lambda -0.3333138E-05 maximum displ.: 0.0392344 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 245 .............................. ........................................................................ 1 -171.8778676 -0.171878E+03 0.442E-03 0.03 0.0 T 2 -171.8778244 0.431845E-04 0.239E-02 0.04 1.0 T 3 -171.8778665 -0.420800E-04 0.486E-03 0.03 2.0 T 4 -171.8778673 -0.862818E-06 0.417E-03 0.04 2.4 T 5 -171.8778678 -0.521383E-06 0.128E-03 0.04 7.7 T 6 -171.8778679 -0.105850E-06 0.576E-04 0.04 17.3 T 7 -171.8778679 -0.770711E-09 0.214E-04 0.04 46.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.069 sec * total energy : -169.6637363 Eh change -0.4860814E-05 Eh gradient norm : 0.0001407 Eh/α predicted -0.1671774E-05 ( -65.61%) displ. norm : 0.0471142 α lambda -0.3190172E-05 maximum displ.: 0.0387663 α in ANC's #1, #2, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 245 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0535730 Eh -33.6176 kcal/mol total RMSD : 3.3304316 a0 1.7624 Å total power (kW/mol): -0.5741055 (step) -2.5141 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 55.947 sec optimizer setup ... 0 min, 0.001 sec ( 0.002%) model hessian ... 0 min, 1.803 sec ( 3.222%) ANC generation ... 0 min, 0.095 sec ( 0.169%) coordinate transformation ... 0 min, 0.019 sec ( 0.033%) single point calculation ... 0 min, 53.729 sec ( 96.034%) optimization log ... 0 min, 0.125 sec ( 0.223%) hessian update ... 0 min, 0.021 sec ( 0.037%) rational function ... 0 min, 0.085 sec ( 0.152%) ================ final structure: ================ 101 xtb: 6.5.1 (b24c23e) N -2.22759959132998 3.36516712807932 5.88746078040019 Mo -2.81449836056096 1.50490657902480 5.67187251051984 N -2.86559558769759 0.85925965207134 7.50088010274550 C -1.65037929639411 0.75326262250004 8.29127653707748 C -0.54140359501001 1.54690992301312 7.60185380939800 N -0.66587833967306 1.36096550273871 6.14798078913450 C -0.02595195017239 2.45109647987679 5.40996793375777 C -0.85800157382643 3.73112764973562 5.58491179862137 C -0.09646613397356 0.06784217143427 5.75057037431618 C -0.90400123801017 -0.46478178660146 4.56515812160620 N -2.29562273330357 -0.19794396617081 4.85728398463891 H -0.79707286172789 4.33094932825298 4.66385256740268 H -0.44442767255877 4.34379460256693 6.40234655375838 H -0.00179461538539 2.16872832643926 4.35447419270538 H 1.00513920644421 2.61232092138855 5.75450804603435 H -0.71353199842346 -1.53879652530522 4.45358373973554 H -0.59478270343322 0.03104979479751 3.62964659830411 H -0.21292994467050 -0.63463162420472 6.57920356200285 H 0.96873647999509 0.15671109076741 5.50777237041710 H -1.80487799672726 1.15043536249152 9.30311191213789 H -1.37204117604008 -0.30871561854348 8.39484145417358 H -0.67521867972997 2.60618512385628 7.83177764780617 H 0.44958831286172 1.23417170063197 7.95380029613463 C -2.90834175305059 4.35497379392120 6.67445454215263 C -3.03414773570962 5.73369088983250 5.97846345595602 O -4.04375763818306 5.67114729281999 4.96776844660700 C -3.73581967778017 5.26280505178112 3.74909972864628 O -2.62073348173206 5.17730451681192 3.28326431260389 C -5.01372514088733 4.84218570060444 3.07183124997166 N -5.19694434547050 3.54290959328934 3.11880911200938 C -6.41080878067784 3.08032755854322 2.79475816536936 N -7.41198608508069 3.78379030429170 2.36065837836853 C -7.21420543921223 5.10921294023628 2.19478239350604 C -8.24363456949643 5.91572216318096 1.66951265267577 C -8.05944615855877 7.26539572337775 1.55228577093655 C -6.85090206072104 7.87196082095601 1.94220343762357 C -5.82699022788009 7.11922834612546 2.44395125743480 C -5.98643254588584 5.72554697930813 2.57511406879600 C -3.18984451218445 -1.26619547863698 4.50138416964429 C -3.16371023524997 -1.61923559916793 2.99514701715677 O -3.33583842384969 -0.46447784603220 2.17116358101321 C -4.61446958369156 -0.12348367614892 1.83210822132813 O -5.56814874096141 -0.74909886462010 2.25679857726254 C -4.70862874932126 1.03571601187329 0.94209079327625 N -5.97216137403881 1.37993153085147 0.67095327226830 C -6.18575075894285 2.52335678765683 0.04634791171434 N -5.29343155594201 3.42017030538964 -0.29117334513193 C -3.99496560415242 3.05841194444876 -0.14426165766804 C -3.00168742015573 3.94296182751954 -0.59995833587522 C -1.68003584795289 3.57615612438903 -0.56550143540338 C -1.31496706187213 2.31363573029903 -0.08914829563581 C -2.26339408064674 1.44122836133940 0.39165866893437 C -3.62216649511802 1.79971480188948 0.41537258893049 C -4.01425249557842 0.37532960030547 8.23117996034313 C -4.81087977089126 1.52991505030585 8.86031483043830 O -5.33862437116600 2.37526491088862 7.84189646843071 C -6.51622102497233 1.99629873977432 7.30003184533289 O -7.13857065365124 1.02630850779782 7.70646296928350 C -7.02765538401548 3.00184201986844 6.34570930275273 N -6.39230853710811 4.17073237907449 6.34897023877722 C -6.95486180931037 5.16729098883148 5.67359040514133 N -8.09425765410254 5.16448070155012 5.04227550866888 C -8.75049571950960 3.97900110711940 4.98016787552715 C -9.97444272089426 3.91360256641966 4.29172582923940 C -10.64375088199401 2.72220693834317 4.20220192408188 C -10.11824360436832 1.56474094396340 4.79286107833441 C -8.93525326096687 1.60565115983918 5.48562310280221 C -8.23294483354088 2.81505428015543 5.61126277133822 H -2.37975557538900 4.54010779990710 7.62799727134619 H -3.92634335585489 4.00271749602595 6.87955152616549 H -2.08855926107405 6.05086326646306 5.52982349736142 H -3.39102081763436 6.47776152990251 6.69133849304904 H -6.55656531188265 2.02459022787941 2.94610887290703 H -9.16144072677329 5.43401997674161 1.37276498783123 H -8.84932220521425 7.88342249129826 1.15379879170410 H -6.73842236886619 8.93984977077604 1.83816324133420 H -4.88732489122338 7.56657988818024 2.73564033983945 H -4.21235490090472 -0.97275081882233 4.75934207778295 H -2.94340252688542 -2.19564969417929 5.04396824857964 H -3.96147030971970 -2.33599115207101 2.77913002358759 H -2.19599194267616 -2.02839564857886 2.69881019851225 H -7.22003868388145 2.75345595924041 -0.17531852047511 H -3.32173967780284 4.89017790089799 -1.00405551472694 H -0.92154665509891 4.25054345244571 -0.93092784064956 H -0.27753747121411 2.01692852750327 -0.10839483109298 H -1.96978839707145 0.45954166226773 0.72729950308438 H -4.69157500804986 -0.15191146327850 7.54793297143724 H -3.72138875617899 -0.31970848528814 9.02727614609270 H -5.63456663793476 1.13227836112446 9.46280565670692 H -4.16586151021349 2.17504771849143 9.46028274985112 H -6.41728587156893 6.10825350045630 5.69465679916884 H -10.34811171052842 4.81693552200629 3.83682836763347 H -11.58070812730519 2.66610245790417 3.66950161056550 H -10.65297080670002 0.63188098620496 4.70031561469919 H -8.52756159405458 0.71769810937156 5.94109520833412 N -2.73696962524691 2.16335966579298 3.40226751535310 H -2.78646702040186 1.29575005810792 2.88891699672145 H -2.07737793721813 2.79318916925915 2.96348042050476 H -3.66268165493181 2.60105231072473 3.32974460921090 N -4.60513876012849 1.40269479478254 5.32917117111658 N -5.73529304304499 1.29902067789676 5.17583129957635 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9625 N1-C8=1.4496 N1-C24=1.4361 Mo2-N1=1.9625 Mo2-N3=1.9403 Mo2-N6=2.2054 Mo2-N11=1.9577 Mo2-N96=2.3645 Mo2-N100=1.8260 N3-Mo2=1.9403 N3-C4=1.4535 N3-C54=1.4446 C4-N3=1.4535 C4-C5=1.5281 C4-H20=1.0979 C4-H21=1.1027 C5-C4=1.5281 C5-N6=1.4710 C5-H22=1.0922 C5-H23=1.0971 N6-Mo2=2.2054 N6-C5=1.4710 N6-C7=1.4637 N6-C9=1.4678 C7-N6=1.4637 C7-C8=1.5367 C7-H14=1.0929 C7-H15=1.0990 C8-N1=1.4496 C8-C7=1.5367 C8-H12=1.1008 C8-H13=1.1021 C9-N6=1.4678 C9-C10=1.5300 C9-H18=1.0926 C9-H19=1.0961 C10-C9=1.5300 C10-N11=1.4468 C10-H16=1.0965 C10-H17=1.1030 N11-Mo2=1.9577 N11-C10=1.4468 N11-C39=1.4379 H12-C8=1.1008 H13-C8=1.1021 H14-C7=1.0929 H15-C7=1.0990 H16-C10=1.0965 H17-C10=1.1030 H18-C9=1.0926 H19-C9=1.0961 H20-C4=1.0979 H21-C4=1.1027 H22-C5=1.0922 H23-C5=1.0971 C24-N1=1.4361 C24-C25=1.5495 C24-H69=1.1059 C24-H70=1.0966 C25-C24=1.5495 C25-O26=1.4299 C25-H71=1.0936 C25-H72=1.0905 O26-C25=1.4299 O26-C27=1.3216 C27-O26=1.3216 C27-O28=1.2115 C27-C29=1.5062 O28-C27=1.2115 C29-C27=1.5062 C29-N30=1.3130 C29-C38=1.4047 N30-C29=1.3130 N30-C31=1.3388 C31-N30=1.3388 C31-N32=1.2983 C31-H73=1.0764 N32-C31=1.2983 N32-C33=1.3503 C33-N32=1.3503 C33-C34=1.4093 C33-C38=1.4255 C34-C33=1.4093 C34-C35=1.3672 C34-H74=1.0782 C35-C34=1.3672 C35-C36=1.4073 C35-H75=1.0792 C36-C35=1.4073 C36-C37=1.3663 C36-H76=1.0788 C37-C36=1.3663 C37-C38=1.4089 C37-H77=1.0808 C38-C29=1.4047 C38-C33=1.4255 C38-C37=1.4089 C39-N11=1.4379 C39-C40=1.5473 C39-H78=1.0946 C39-H79=1.1041 C40-C39=1.5473 C40-O41=1.4290 C40-H80=1.0940 C40-H81=1.0917 O41-C40=1.4290 O41-C42=1.3661 C42-O41=1.3661 C42-O43=1.2171 C42-C44=1.4645 O43-C42=1.2171 C44-C42=1.4645 C44-N45=1.3374 C44-C53=1.4288 N45-C44=1.3374 N45-C46=1.3203 C46-N45=1.3203 C46-N47=1.3094 C46-H82=1.0825 N47-C46=1.3094 N47-C48=1.3559 C48-N47=1.3559 C48-C49=1.4059 C48-C53=1.4271 C49-C48=1.4059 C49-C50=1.3720 C49-H83=1.0784 C50-C49=1.3720 C50-C51=1.3979 C50-H84=1.0787 C51-C50=1.3979 C51-C52=1.3754 C51-H85=1.0792 C52-C51=1.3754 C52-C53=1.4055 C52-H86=1.0782 C53-C44=1.4288 C53-C48=1.4271 C53-C52=1.4055 C54-N3=1.4446 C54-C55=1.5374 C54-H87=1.0971 C54-H88=1.0966 C55-C54=1.5374 C55-O56=1.4249 C55-H89=1.0952 C55-H90=1.0919 O56-C55=1.4249 O56-C57=1.3505 C57-O56=1.3505 C57-O58=1.2220 C57-C59=1.4776 O58-C57=1.2220 C59-C57=1.4776 C59-N60=1.3304 C59-C68=1.4237 N60-C59=1.3304 N60-C61=1.3288 C61-N60=1.3288 C61-N62=1.3026 C61-H91=1.0839 N62-C61=1.3026 N62-C63=1.3564 C63-N62=1.3564 C63-C64=1.4058 C63-C68=1.4216 C64-C63=1.4058 C64-C65=1.3695 C64-H92=1.0782 C65-C64=1.3695 C65-C66=1.4017 C65-H93=1.0793 C66-C65=1.4017 C66-C67=1.3715 C66-H94=1.0792 C67-C66=1.3715 C67-C68=1.4042 C67-H95=1.0780 C68-C59=1.4237 C68-C63=1.4216 C68-C67=1.4042 H69-C24=1.1059 H70-C24=1.0966 H71-C25=1.0936 H72-C25=1.0905 H73-C31=1.0764 H74-C34=1.0782 H75-C35=1.0792 H76-C36=1.0788 H77-C37=1.0808 H78-C39=1.0946 H79-C39=1.1041 H80-C40=1.0940 H81-C40=1.0917 H82-C46=1.0825 H83-C49=1.0784 H84-C50=1.0787 H85-C51=1.0792 H86-C52=1.0782 H87-C54=1.0971 H88-C54=1.0966 H89-C55=1.0952 H90-C55=1.0919 H91-C61=1.0839 H92-C64=1.0782 H93-C65=1.0793 H94-C66=1.0792 H95-C67=1.0780 N96-Mo2=2.3645 N96-H97=1.0093 N96-H98=1.0121 N96-H99=1.0265 H97-N96=1.0093 H98-N96=1.0121 H99-N96=1.0265 N100-Mo2=1.8260 N100-N101=1.1452 N101-N100=1.1452 C H Rav=1.0901 sigma=0.0092 Rmin=1.0764 Rmax=1.1059 39 C C Rav=1.4359 sigma=0.0596 Rmin=1.3663 Rmax=1.5495 30 N H Rav=1.0160 sigma=0.0076 Rmin=1.0093 Rmax=1.0265 3 N C Rav=1.3816 sigma=0.0635 Rmin=1.2983 Rmax=1.4710 21 N N Rav=1.1452 sigma=0.0000 Rmin=1.1452 Rmax=1.1452 1 O C Rav=1.3303 sigma=0.0876 Rmin=1.2115 Rmax=1.4299 9 Mo N Rav=2.0427 sigma=0.1831 Rmin=1.8260 Rmax=2.3645 6 selected bond angles (degree) -------------------- C8-N1-Mo2=119.93 C24-N1-Mo2=124.87 C24-N1-C8=112.84 N3-Mo2-N1=102.69 N6-Mo2-N1= 75.33 N6-Mo2-N3= 78.49 N11-Mo2-N1=142.27 N11-Mo2-N3= 96.30 N11-Mo2-N6= 76.99 N96-Mo2-N1= 80.31 N96-Mo2-N3=176.72 N96-Mo2-N6=101.15 N96-Mo2-N11= 80.45 N100-Mo2-N1=111.53 N100-Mo2-N3= 97.61 N100-Mo2-N6=172.85 N100-Mo2-N11= 97.65 N100-Mo2-N96= 82.39 C4-N3-Mo2=120.99 C54-N3-Mo2=127.51 C54-N3-C4=111.43 C5-C4-N3=108.88 H20-C4-N3=110.92 H20-C4-C5=109.27 H21-C4-N3=109.41 H21-C4-C5=111.06 H21-C4-H20=107.30 N6-C5-C4=108.59 H22-C5-C4=108.65 H22-C5-N6=108.68 H23-C5-C4=111.27 H23-C5-N6=110.94 H23-C5-H22=108.64 C5-N6-Mo2=106.71 C7-N6-Mo2=105.57 C7-N6-C5=111.54 C9-N6-Mo2=112.15 C9-N6-C5=110.25 C9-N6-C7=110.49 C8-C7-N6=109.04 H14-C7-N6=107.71 H14-C7-C8=109.70 H15-C7-N6=111.18 H15-C7-C8=110.49 H15-C7-H14=108.66 C7-C8-N1=108.97 H12-C8-N1=111.38 H12-C8-C7=109.19 H13-C8-N1=109.88 H13-C8-C7=110.14 H13-C8-H12=107.27 C10-C9-N6=108.16 H18-C9-N6=108.65 H18-C9-C10=107.91 H19-C9-N6=111.44 H19-C9-C10=111.69 H19-C9-H18=108.89 N11-C10-C9=106.68 H16-C10-C9=109.16 H16-C10-N11=111.61 H17-C10-C9=110.65 H17-C10-N11=110.98 H17-C10-H16=107.78 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=103.40 N3-Mo2-N1-C24=302.10 N6-Mo2-N1-C8= 29.09 N6-Mo2-N1-C24=227.79 N11-Mo2-N1-C8=345.04 N11-Mo2-N1-C24=183.74 N96-Mo2-N1-C8=284.76 N96-Mo2-N1-C24=123.46 N100-Mo2-N1-C8=206.99 N100-Mo2-N1-C24= 45.68 C4-N3-Mo2-N1=295.02 C4-N3-Mo2-N6= 6.92 C4-N3-Mo2-N11= 82.23 C4-N3-Mo2-N96= 91.01 C4-N3-Mo2-N100=180.85 C54-N3-Mo2-N1=118.23 C54-N3-Mo2-N6=190.12 C54-N3-Mo2-N11=265.43 C54-N3-Mo2-N96=274.21 C54-N3-Mo2-N100= 4.05 C5-C4-N3-Mo2= 14.93 C5-C4-N3-C54=192.20 H20-C4-N3-Mo2=135.20 H20-C4-N3-C54=312.47 H21-C4-N3-Mo2=253.38 H21-C4-N3-C54= 70.65 N6-C5-C4-N3=321.53 N6-C5-C4-H20=200.24 N6-C5-C4-H21= 82.06 H22-C5-C4-N3= 79.58 H22-C5-C4-H20=318.29 H22-C5-C4-H21=200.11 H23-C5-C4-N3=199.14 H23-C5-C4-H20= 77.85 H23-C5-C4-H21=319.67 C5-N6-Mo2-N1= 78.74 C5-N6-Mo2-N3=332.18 C5-N6-Mo2-N11=232.85 C5-N6-Mo2-N96=155.51 C5-N6-Mo2-N100=274.70 C7-N6-Mo2-N1=319.95 C7-N6-Mo2-N3=213.38 C7-N6-Mo2-N11=114.06 C7-N6-Mo2-N96= 36.71 C7-N6-Mo2-N100=155.91 C9-N6-Mo2-N1=199.57 C9-N6-Mo2-N3= 93.00 C9-N6-Mo2-N11=353.68 C9-N6-Mo2-N96=276.33 C9-N6-Mo2-N100= 35.53 Mo2-N6-C5-C4= 42.67 Mo2-N6-C5-H22=284.64 Mo2-N6-C5-H23=165.26 C7-N6-C5-C4=157.50 C7-N6-C5-H22= 39.47 C7-N6-C5-H23=280.08 C9-N6-C5-C4=280.64 C9-N6-C5-H22=162.61 C9-N6-C5-H23= 43.23 C8-C7-N6-Mo2= 44.91 C8-C7-N6-C5=289.38 C8-C7-N6-C9=166.37 H14-C7-N6-Mo2=285.92 H14-C7-N6-C5=170.40 H14-C7-N6-C9= 47.39 H15-C7-N6-Mo2=166.98 H15-C7-N6-C5= 51.45 H15-C7-N6-C9=288.44 C7-C8-N1-Mo2=348.23 C7-C8-N1-C24=151.64 H12-C8-N1-Mo2=108.74 H12-C8-N1-C24=272.16 H13-C8-N1-Mo2=227.46 H13-C8-N1-C24= 30.88 N1-C8-C7-N6=335.33 N1-C8-C7-H14= 93.07 N1-C8-C7-H15=212.85 H12-C8-C7-N6=213.48 H12-C8-C7-H14=331.22 H12-C8-C7-H15= 91.00 H13-C8-C7-N6= 95.94 H13-C8-C7-H14=213.67 H13-C8-C7-H15=333.45 C10-C9-N6-Mo2= 28.11 C10-C9-N6-C5=146.87 C10-C9-N6-C7=270.63 H18-C9-N6-Mo2=271.22 H18-C9-N6-C5= 29.98 H18-C9-N6-C7=153.74 H19-C9-N6-Mo2=151.25 H19-C9-N6-C5=270.01 H19-C9-N6-C7= 33.76 N11-C10-C9-N6=318.32 N11-C10-C9-H18= 75.69 N11-C10-C9-H19=195.33 H16-C10-C9-N6=197.58 H16-C10-C9-H18=314.95 H16-C10-C9-H19= 74.59 H17-C10-C9-N6= 79.14 H17-C10-C9-H18=196.50 H17-C10-C9-H19=316.15 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 284 : : # atomic orbitals 283 : : # shells 161 : : # electrons 305 : : 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 -171.8778679 -0.171878E+03 0.868E-05 0.04 0.0 T 2 -171.8778679 0.426930E-07 0.722E-04 0.04 13.8 T 3 -171.8778679 -0.429932E-07 0.786E-05 0.04 126.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8095808 -22.0298 ... ... ... ... 147 2.0000 -0.4144068 -11.2766 148 2.0000 -0.4045708 -11.0089 149 2.0000 -0.3971810 -10.8078 150 2.0000 -0.3962518 -10.7826 151 2.0000 -0.3841530 -10.4533 152 1.9954 -0.3612182 -9.8292 153 0.6670 -0.3507584 -9.5446 (HOMO) 154 0.3375 -0.3494689 -9.5095 (LUMO) 155 0.0000 -0.3368702 -9.1667 156 -0.3229213 -8.7871 157 -0.3019476 -8.2164 158 -0.2915090 -7.9324 ... ... ... 283 1.6037020 43.6390 ------------------------------------------------------------- HL-Gap 0.0012894 Eh 0.0351 eV Fermi-level -0.3531057 Eh -9.6085 eV SCC (total) 0 d, 0 h, 0 min, 0.137 sec SCC setup ... 0 min, 0.003 sec ( 2.153%) Dispersion ... 0 min, 0.003 sec ( 2.269%) classical contributions ... 0 min, 0.000 sec ( 0.224%) integral evaluation ... 0 min, 0.015 sec ( 11.095%) iterations ... 0 min, 0.045 sec ( 32.520%) molecular gradient ... 0 min, 0.069 sec ( 50.545%) printout ... 0 min, 0.002 sec ( 1.165%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -169.663736305966 Eh :: :: total w/o Gsasa/hb -169.623167477132 Eh :: :: gradient norm 0.000132542841 Eh/a0 :: :: HOMO-LUMO gap 0.035087148762 eV :: ::.................................................:: :: SCC energy -171.877867949575 Eh :: :: -> isotropic ES 0.346149811346 Eh :: :: -> anisotropic ES -0.005729813848 Eh :: :: -> anisotropic XC 0.098251392292 Eh :: :: -> dispersion -0.175139812250 Eh :: :: -> Gsolv -0.128527997833 Eh :: :: -> Gelec -0.087959168999 Eh :: :: -> Gsasa -0.045092708706 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.200941888664 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000003 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00013 estimated CPU time 49.60 min estimated wall time 6.20 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -11.82 19.41 24.83 31.02 32.63 36.61 eigval : 41.37 45.71 51.72 54.44 58.37 58.82 eigval : 64.90 74.63 80.62 87.62 90.33 97.73 eigval : 103.18 111.45 114.44 124.06 129.27 141.62 eigval : 151.19 155.25 156.20 165.29 166.52 174.16 eigval : 178.58 181.05 184.44 189.93 195.56 204.38 eigval : 210.07 216.98 218.96 223.21 232.56 236.54 eigval : 248.60 258.14 262.50 268.59 272.76 287.12 eigval : 287.41 292.48 310.67 311.84 316.78 324.82 eigval : 331.69 334.54 343.76 348.49 357.45 358.86 eigval : 370.13 380.44 389.54 393.50 399.77 401.13 eigval : 406.97 428.04 430.25 430.58 438.93 447.04 eigval : 459.36 462.54 467.77 479.33 485.11 502.48 eigval : 508.26 511.34 512.53 517.91 518.02 528.69 eigval : 529.03 540.02 544.34 555.00 559.64 567.06 eigval : 584.18 585.23 595.76 597.29 603.68 608.50 eigval : 627.07 640.65 641.66 645.22 652.80 666.45 eigval : 677.07 700.00 741.21 749.44 756.65 761.56 eigval : 767.96 768.84 772.81 773.32 774.15 798.71 eigval : 801.73 805.56 807.18 840.12 848.38 860.14 eigval : 866.89 868.50 870.34 873.64 879.12 880.90 eigval : 891.16 894.51 896.14 900.88 905.26 905.59 eigval : 910.82 911.82 915.42 918.91 922.03 924.27 eigval : 933.07 935.08 948.97 965.08 969.27 976.01 eigval : 976.26 982.58 1014.88 1021.77 1024.58 1029.97 eigval : 1034.20 1051.18 1053.02 1058.80 1060.42 1065.23 eigval : 1070.04 1070.75 1076.29 1080.78 1090.47 1095.29 eigval : 1102.02 1108.72 1122.03 1127.52 1139.58 1140.70 eigval : 1142.79 1143.71 1145.84 1158.58 1165.11 1168.79 eigval : 1175.91 1177.58 1192.37 1193.61 1198.74 1203.50 eigval : 1207.83 1210.09 1214.52 1215.67 1218.25 1219.11 eigval : 1221.04 1224.74 1227.49 1231.72 1233.28 1236.62 eigval : 1237.79 1244.27 1246.94 1247.19 1249.79 1251.62 eigval : 1292.75 1294.09 1296.82 1297.70 1300.89 1301.73 eigval : 1306.31 1307.21 1308.82 1315.35 1317.46 1322.20 eigval : 1328.00 1332.34 1333.39 1334.52 1339.65 1341.66 eigval : 1342.42 1346.98 1349.47 1372.50 1380.51 1394.72 eigval : 1407.05 1411.01 1412.94 1415.55 1421.49 1428.01 eigval : 1432.49 1442.96 1443.84 1447.68 1453.53 1458.99 eigval : 1461.85 1466.39 1467.98 1480.28 1481.31 1482.65 eigval : 1491.03 1499.28 1523.78 1526.54 1530.32 1538.20 eigval : 1544.04 1569.46 1580.19 1595.58 1603.11 1644.29 eigval : 1658.42 1726.92 1991.90 2791.43 2815.14 2816.97 eigval : 2827.39 2835.60 2867.85 2893.90 2897.60 2907.38 eigval : 2913.95 2915.31 2919.01 2924.51 2933.37 2937.80 eigval : 2951.39 2954.79 2960.74 2964.13 2975.21 2975.49 eigval : 2980.41 2982.24 2991.50 3035.35 3046.82 3069.02 eigval : 3089.64 3091.51 3096.12 3097.58 3099.89 3105.93 eigval : 3109.47 3110.66 3112.58 3114.27 3116.33 3131.90 eigval : 3184.16 3442.65 3490.62 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8095807 -22.0298 ... ... ... ... 141 2.0000 -0.4436378 -12.0720 142 2.0000 -0.4420194 -12.0280 143 2.0000 -0.4371137 -11.8945 144 2.0000 -0.4324687 -11.7681 145 2.0000 -0.4286445 -11.6640 146 2.0000 -0.4244154 -11.5489 147 2.0000 -0.4144067 -11.2766 148 2.0000 -0.4045705 -11.0089 149 2.0000 -0.3971810 -10.8078 150 2.0000 -0.3962517 -10.7826 151 2.0000 -0.3841529 -10.4533 152 1.9954 -0.3612180 -9.8292 153 0.6671 -0.3507582 -9.5446 (HOMO) 154 0.3375 -0.3494687 -9.5095 (LUMO) 155 0.0000 -0.3368701 -9.1667 156 -0.3229212 -8.7871 157 -0.3019475 -8.2164 158 -0.2915089 -7.9324 159 -0.2877515 -7.8301 160 -0.2786841 -7.5834 161 -0.2770033 -7.5376 162 -0.2714927 -7.3877 163 -0.2646483 -7.2014 164 -0.2541874 -6.9168 ... ... ... 283 1.6037015 43.6389 ------------------------------------------------------------- HL-Gap 0.0012895 Eh 0.0351 eV Fermi-level -0.3531055 Eh -9.6085 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.266 26.892 7.702 2 42 Mo 5.711 0.511 363.349 39.205 3 7 N 2.675 -0.271 27.001 7.717 4 6 C 3.849 -0.004 20.624 6.459 5 6 C 3.846 -0.025 20.995 6.518 6 7 N 3.541 -0.108 23.358 7.178 7 6 C 3.863 -0.019 20.867 6.496 8 6 C 3.845 0.002 20.507 6.442 9 6 C 3.808 -0.025 21.019 6.526 10 6 C 3.847 0.001 20.537 6.446 11 7 N 2.677 -0.268 26.935 7.708 12 1 H 0.923 0.055 2.263 2.352 13 1 H 0.923 0.054 2.273 2.358 14 1 H 0.924 0.072 2.064 2.247 15 1 H 0.923 0.081 1.965 2.192 16 1 H 0.924 0.067 2.121 2.277 17 1 H 0.923 0.042 2.419 2.433 18 1 H 0.924 0.095 1.831 2.116 19 1 H 0.924 0.083 1.948 2.182 20 1 H 0.923 0.071 2.071 2.251 21 1 H 0.923 0.064 2.153 2.294 22 1 H 0.924 0.083 1.945 2.181 23 1 H 0.924 0.088 1.895 2.153 24 6 C 3.807 -0.005 20.666 6.471 25 6 C 3.691 0.058 19.777 6.364 26 8 O 1.707 -0.261 18.328 5.780 27 6 C 2.722 0.355 20.981 7.498 28 8 O 0.856 -0.442 22.533 6.364 29 6 C 2.974 0.118 25.405 8.268 30 7 N 1.847 -0.300 28.616 7.928 31 6 C 2.904 0.229 23.211 7.900 32 7 N 1.837 -0.330 29.412 8.037 33 6 C 2.994 0.139 24.965 8.196 34 6 C 2.916 -0.047 29.177 8.858 35 6 C 2.917 -0.016 28.408 8.740 36 6 C 2.916 -0.022 28.562 8.764 37 6 C 2.913 -0.042 29.031 8.835 38 6 C 2.980 -0.022 28.558 8.766 39 6 C 3.800 0.005 20.498 6.446 40 6 C 3.690 0.064 19.683 6.349 41 8 O 1.702 -0.311 19.181 5.913 42 6 C 2.723 0.323 21.518 7.594 43 8 O 0.856 -0.459 22.900 6.416 44 6 C 2.956 0.085 26.095 8.379 45 7 N 1.847 -0.324 29.260 8.017 46 6 C 2.893 0.187 24.002 8.033 47 7 N 1.838 -0.334 29.528 8.053 48 6 C 2.991 0.108 25.611 8.301 49 6 C 2.921 -0.057 29.429 8.896 50 6 C 2.915 -0.032 28.788 8.798 51 6 C 2.916 -0.039 28.958 8.824 52 6 C 2.914 -0.065 29.609 8.923 53 6 C 2.972 -0.017 28.439 8.747 54 6 C 3.802 0.005 20.501 6.446 55 6 C 3.701 0.058 19.747 6.355 56 8 O 1.704 -0.261 18.328 5.780 57 6 C 2.736 0.351 21.032 7.509 58 8 O 0.856 -0.496 23.695 6.526 59 6 C 2.968 0.150 24.746 8.160 60 7 N 1.839 -0.336 29.571 8.059 61 6 C 2.902 0.174 24.270 8.078 62 7 N 1.837 -0.323 29.211 8.009 63 6 C 2.993 0.117 25.418 8.270 64 6 C 2.919 -0.055 29.356 8.885 65 6 C 2.917 -0.027 28.674 8.781 66 6 C 2.917 -0.033 28.817 8.803 67 6 C 2.914 -0.049 29.224 8.865 68 6 C 2.976 -0.005 28.153 8.704 69 1 H 0.922 0.062 2.176 2.307 70 1 H 0.924 0.099 1.795 2.095 71 1 H 0.924 0.078 1.998 2.211 72 1 H 0.924 0.093 1.854 2.129 73 1 H 0.926 0.111 1.685 2.030 74 1 H 0.926 0.071 2.072 2.251 75 1 H 0.926 0.089 1.887 2.148 76 1 H 0.926 0.085 1.927 2.171 77 1 H 0.926 0.043 2.408 2.427 78 1 H 0.924 0.061 2.184 2.311 79 1 H 0.923 0.060 2.194 2.316 80 1 H 0.924 0.066 2.135 2.285 81 1 H 0.924 0.080 1.979 2.200 82 1 H 0.925 0.028 2.616 2.529 83 1 H 0.926 0.056 2.243 2.342 84 1 H 0.926 0.069 2.099 2.266 85 1 H 0.926 0.064 2.152 2.294 86 1 H 0.926 0.045 2.388 2.417 87 1 H 0.924 0.052 2.291 2.367 88 1 H 0.924 0.067 2.117 2.275 89 1 H 0.924 0.071 2.078 2.254 90 1 H 0.924 0.085 1.926 2.170 91 1 H 0.925 0.022 2.709 2.574 92 1 H 0.926 0.064 2.158 2.297 93 1 H 0.926 0.073 2.058 2.243 94 1 H 0.926 0.064 2.153 2.295 95 1 H 0.926 0.052 2.300 2.372 96 7 N 3.292 -0.476 32.562 8.475 97 1 H 0.860 0.242 0.916 1.499 98 1 H 0.860 0.182 1.204 1.719 99 1 H 0.860 0.292 0.738 1.346 100 7 N 1.837 0.015 21.666 6.898 101 7 N 1.050 -0.262 26.004 7.300 Mol. C6AA /au·bohr⁶ : 134539.106035 Mol. C8AA /au·bohr⁸ : 3569773.086937 Mol. α(0) /au : 575.936864 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 3.273 -- 24 C 1.028 2 Mo 1.010 8 C 1.007 2 42 Mo 6.578 -- 100 N 1.149 3 N 1.087 11 N 1.025 1 N 1.010 6 N 0.409 96 N 0.389 101 N 0.365 3 7 N 3.339 -- 2 Mo 1.087 54 C 1.014 4 C 0.996 4 6 C 3.983 -- 3 N 0.996 5 C 0.991 20 H 0.955 21 H 0.944 5 6 C 3.963 -- 4 C 0.991 6 N 0.963 23 H 0.962 22 H 0.948 6 7 N 3.463 -- 7 C 0.975 9 C 0.970 5 C 0.963 2 Mo 0.409 7 6 C 3.968 -- 8 C 0.980 6 N 0.975 15 H 0.962 14 H 0.952 8 6 C 3.985 -- 1 N 1.007 7 C 0.980 13 H 0.957 12 H 0.946 9 6 C 3.961 -- 10 C 0.982 6 N 0.970 19 H 0.962 18 H 0.952 10 6 C 3.986 -- 11 N 1.004 9 C 0.982 16 H 0.960 17 H 0.944 11 7 N 3.277 -- 2 Mo 1.025 39 C 1.021 10 C 1.004 12 1 H 0.993 -- 8 C 0.946 13 1 H 0.996 -- 8 C 0.957 14 1 H 0.994 -- 7 C 0.952 15 1 H 0.992 -- 7 C 0.962 16 1 H 0.994 -- 10 C 0.960 17 1 H 0.997 -- 10 C 0.944 18 1 H 0.990 -- 9 C 0.952 19 1 H 0.992 -- 9 C 0.962 20 1 H 0.994 -- 4 C 0.955 21 1 H 0.995 -- 4 C 0.944 22 1 H 0.992 -- 5 C 0.948 23 1 H 0.991 -- 5 C 0.962 24 6 C 3.978 -- 1 N 1.028 25 C 0.963 69 H 0.940 70 H 0.925 25 6 C 3.890 -- 72 H 0.966 24 C 0.963 71 H 0.963 26 O 0.912 26 8 O 2.338 -- 27 C 1.173 25 C 0.912 28 O 0.180 27 6 C 3.911 -- 28 O 1.697 26 O 1.173 29 C 0.930 28 8 O 2.005 -- 27 C 1.697 26 O 0.180 29 6 C 3.971 -- 30 N 1.475 38 C 1.279 27 C 0.930 30 7 N 3.108 -- 29 C 1.475 31 C 1.291 31 6 C 3.931 -- 32 N 1.526 30 N 1.291 73 H 0.937 32 7 N 3.047 -- 31 C 1.526 33 C 1.279 33 6 C 3.971 -- 32 N 1.279 34 C 1.267 38 C 1.218 34 6 C 3.985 -- 35 C 1.563 33 C 1.267 74 H 0.964 37 C 0.117 35 6 C 3.982 -- 34 C 1.563 36 C 1.308 75 H 0.964 36 6 C 3.984 -- 37 C 1.567 35 C 1.308 76 H 0.965 37 6 C 3.989 -- 36 C 1.567 38 C 1.267 77 H 0.966 34 C 0.117 38 6 C 3.986 -- 29 C 1.279 37 C 1.267 33 C 1.218 39 6 C 3.982 -- 11 N 1.021 40 C 0.966 79 H 0.947 78 H 0.937 40 6 C 3.908 -- 39 C 0.966 80 H 0.966 81 H 0.964 41 O 0.935 41 8 O 2.245 -- 42 C 1.051 40 C 0.935 43 O 0.146 42 6 C 3.844 -- 43 O 1.662 41 O 1.051 44 C 1.048 43 8 O 1.923 -- 42 C 1.662 41 O 0.146 44 6 C 3.836 -- 45 N 1.359 53 C 1.213 42 C 1.048 45 7 N 2.969 -- 46 C 1.384 44 C 1.359 46 6 C 3.949 -- 47 N 1.468 45 N 1.384 82 H 0.955 47 7 N 2.930 -- 46 C 1.468 48 C 1.256 48 6 C 3.959 -- 49 C 1.291 47 N 1.256 53 C 1.231 49 6 C 3.949 -- 50 C 1.517 48 C 1.291 83 H 0.967 52 C 0.104 50 6 C 3.959 -- 49 C 1.517 51 C 1.349 84 H 0.967 51 6 C 3.958 -- 52 C 1.508 50 C 1.349 85 H 0.968 52 6 C 3.950 -- 51 C 1.508 53 C 1.307 86 H 0.962 49 C 0.104 53 6 C 3.975 -- 52 C 1.307 48 C 1.231 44 C 1.213 54 6 C 3.984 -- 3 N 1.014 55 C 0.972 88 H 0.960 87 H 0.943 55 6 C 3.917 -- 54 C 0.972 89 H 0.964 90 H 0.962 56 O 0.940 56 8 O 2.317 -- 57 C 1.096 55 C 0.940 58 O 0.143 57 6 C 3.905 -- 58 O 1.623 56 O 1.096 59 C 0.999 58 8 O 1.934 -- 57 C 1.623 56 O 0.143 59 6 C 3.936 -- 60 N 1.394 68 C 1.219 57 C 0.999 60 7 N 3.008 -- 59 C 1.394 61 C 1.356 61 6 C 3.966 -- 62 N 1.509 60 N 1.356 91 H 0.954 62 7 N 2.987 -- 61 C 1.509 63 C 1.251 63 6 C 3.964 -- 64 C 1.284 62 N 1.251 68 C 1.239 64 6 C 3.974 -- 65 C 1.537 63 C 1.284 92 H 0.965 67 C 0.112 65 6 C 3.973 -- 64 C 1.537 66 C 1.335 93 H 0.966 66 6 C 3.974 -- 67 C 1.532 65 C 1.335 94 H 0.968 67 6 C 3.975 -- 66 C 1.532 68 C 1.300 95 H 0.963 64 C 0.112 68 6 C 3.975 -- 67 C 1.300 63 C 1.239 59 C 1.219 69 1 H 0.992 -- 24 C 0.940 70 1 H 0.989 -- 24 C 0.925 71 1 H 0.993 -- 25 C 0.963 72 1 H 0.990 -- 25 C 0.966 73 1 H 0.986 -- 31 C 0.937 74 1 H 0.994 -- 34 C 0.964 75 1 H 0.992 -- 35 C 0.964 76 1 H 0.992 -- 36 C 0.965 77 1 H 0.998 -- 37 C 0.966 78 1 H 0.995 -- 39 C 0.937 79 1 H 0.993 -- 39 C 0.947 80 1 H 0.995 -- 40 C 0.966 81 1 H 0.992 -- 40 C 0.964 82 1 H 0.998 -- 46 C 0.955 83 1 H 0.996 -- 49 C 0.967 84 1 H 0.994 -- 50 C 0.967 85 1 H 0.995 -- 51 C 0.968 86 1 H 0.998 -- 52 C 0.962 87 1 H 0.996 -- 54 C 0.943 88 1 H 0.994 -- 54 C 0.960 89 1 H 0.994 -- 55 C 0.964 90 1 H 0.992 -- 55 C 0.962 91 1 H 0.998 -- 61 C 0.954 92 1 H 0.995 -- 64 C 0.965 93 1 H 0.994 -- 65 C 0.966 94 1 H 0.995 -- 66 C 0.968 95 1 H 0.997 -- 67 C 0.963 96 7 N 3.236 -- 98 H 0.945 97 H 0.897 99 H 0.838 2 Mo 0.389 97 1 H 0.941 -- 96 N 0.897 98 1 H 0.966 -- 96 N 0.945 99 1 H 0.914 -- 96 N 0.838 100 7 N 3.474 -- 101 N 2.202 2 Mo 1.149 101 7 N 2.820 -- 100 N 2.202 2 Mo 0.365 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 7.357 0.579 3.286 full: 7.773 0.632 2.927 21.173 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -121.852 3.760 37.123 88.928 8.340 84.729 q+dip: -129.345 9.683 51.426 95.687 9.597 77.919 full: -134.331 8.241 48.045 91.114 14.210 86.286 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 884.7955714 center of mass at/Å : -4.5228021 2.5862270 4.2260996 moments of inertia/u·Å² : 0.7911754E+04 0.1033257E+05 0.1244447E+05 rotational constants/cm⁻¹ : 0.2130707E-02 0.1631504E-02 0.1354629E-02 * 102 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9625235 (max) 2 42 Mo 3 7 N 1.9402939 3 7 N 4 6 C 1.4535174 4 6 C 5 6 C 1.5280731 5 6 C 6 7 N 1.4709917 6 7 N 7 6 C 1.4637468 1 7 N 8 6 C 1.4495731 7 6 C 8 6 C 1.5366822 6 7 N 9 6 C 1.4677648 9 6 C 10 6 C 1.5300339 2 42 Mo 11 7 N 1.9576739 10 6 C 11 7 N 1.4467725 8 6 C 12 1 H 1.1008400 8 6 C 13 1 H 1.1020907 7 6 C 14 1 H 1.0928781 7 6 C 15 1 H 1.0990225 10 6 C 16 1 H 1.0964649 10 6 C 17 1 H 1.1030173 9 6 C 18 1 H 1.0925504 9 6 C 19 1 H 1.0961320 4 6 C 20 1 H 1.0979194 4 6 C 21 1 H 1.1027220 5 6 C 22 1 H 1.0921701 5 6 C 23 1 H 1.0971494 1 7 N 24 6 C 1.4361360 25 6 C 26 8 O 1.4299401 26 8 O 27 6 C 1.3216365 27 6 C 28 8 O 1.2114993 29 6 C 30 7 N 1.3129718 30 7 N 31 6 C 1.3388272 31 6 C 32 7 N 1.2983292 32 7 N 33 6 C 1.3503250 33 6 C 34 6 C 1.4092871 34 6 C 35 6 C 1.3672186 35 6 C 36 6 C 1.4073152 36 6 C 37 6 C 1.3662916 29 6 C 38 6 C 1.4047118 33 6 C 38 6 C 1.4254636 37 6 C 38 6 C 1.4088909 11 7 N 39 6 C 1.4378661 40 6 C 41 8 O 1.4290006 41 8 O 42 6 C 1.3660650 42 6 C 43 8 O 1.2170704 44 6 C 45 7 N 1.3373537 45 7 N 46 6 C 1.3202931 46 6 C 47 7 N 1.3093620 47 7 N 48 6 C 1.3559006 48 6 C 49 6 C 1.4059480 49 6 C 50 6 C 1.3720412 50 6 C 51 6 C 1.3979076 51 6 C 52 6 C 1.3754214 44 6 C 53 6 C 1.4288201 48 6 C 53 6 C 1.4270559 52 6 C 53 6 C 1.4054671 3 7 N 54 6 C 1.4446243 54 6 C 55 6 C 1.5373658 55 6 C 56 8 O 1.4248884 56 8 O 57 6 C 1.3505432 57 6 C 58 8 O 1.2220420 59 6 C 60 7 N 1.3304064 60 7 N 61 6 C 1.3288091 61 6 C 62 7 N 1.3026088 62 7 N 63 6 C 1.3564173 63 6 C 64 6 C 1.4058009 64 6 C 65 6 C 1.3694568 65 6 C 66 6 C 1.4017004 66 6 C 67 6 C 1.3715172 59 6 C 68 6 C 1.4237361 63 6 C 68 6 C 1.4215879 67 6 C 68 6 C 1.4041648 24 6 C 69 1 H 1.1058580 24 6 C 70 1 H 1.0965750 25 6 C 71 1 H 1.0936242 25 6 C 72 1 H 1.0905001 31 6 C 73 1 H 1.0764449 34 6 C 74 1 H 1.0781765 35 6 C 75 1 H 1.0791911 36 6 C 76 1 H 1.0788249 37 6 C 77 1 H 1.0808224 39 6 C 78 1 H 1.0946140 39 6 C 79 1 H 1.1040908 40 6 C 80 1 H 1.0939942 40 6 C 81 1 H 1.0916530 46 6 C 82 1 H 1.0825125 49 6 C 83 1 H 1.0784000 50 6 C 84 1 H 1.0787218 51 6 C 85 1 H 1.0791969 52 6 C 86 1 H 1.0782245 54 6 C 87 1 H 1.0970759 54 6 C 88 1 H 1.0966387 55 6 C 89 1 H 1.0952490 55 6 C 90 1 H 1.0918821 61 6 C 91 1 H 1.0839014 64 6 C 92 1 H 1.0782258 65 6 C 93 1 H 1.0792620 66 6 C 94 1 H 1.0792246 67 6 C 95 1 H 1.0780205 96 7 N 97 1 H 1.0093193 (min) 96 7 N 98 1 H 1.0120675 96 7 N 99 1 H 1.0265366 2 42 Mo 100 7 N 1.8260025 100 7 N 101 7 N 1.1452119 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0900990 1.1058580 1.0764449 6 C 6 C 25 1.4212784 1.5373658 1.3662916 1 H 7 N 3 1.0159745 1.0265366 1.0093193 6 C 7 N 21 1.3815522 1.4709917 1.2983292 7 N 7 N 1 1.1452119 1.1452119 1.1452119 6 C 8 O 9 1.3302984 1.4299401 1.2114993 7 N 42 Mo 4 1.9216234 1.9625235 1.8260025 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -11.82 19.41 24.83 31.02 32.63 36.61 eigval : 41.37 45.71 51.72 54.44 58.37 58.82 eigval : 64.90 74.63 80.62 87.62 90.33 97.73 eigval : 103.18 111.45 114.44 124.06 129.27 141.62 eigval : 151.19 155.25 156.20 165.29 166.52 174.16 eigval : 178.58 181.05 184.44 189.93 195.56 204.38 eigval : 210.07 216.98 218.96 223.21 232.56 236.54 eigval : 248.60 258.14 262.50 268.59 272.76 287.12 eigval : 287.41 292.48 310.67 311.84 316.78 324.82 eigval : 331.69 334.54 343.76 348.49 357.45 358.86 eigval : 370.13 380.44 389.54 393.50 399.77 401.13 eigval : 406.97 428.04 430.25 430.58 438.93 447.04 eigval : 459.36 462.54 467.77 479.33 485.11 502.48 eigval : 508.26 511.34 512.53 517.91 518.02 528.69 eigval : 529.03 540.02 544.34 555.00 559.64 567.06 eigval : 584.18 585.23 595.76 597.29 603.68 608.50 eigval : 627.07 640.65 641.66 645.22 652.80 666.45 eigval : 677.07 700.00 741.21 749.44 756.65 761.56 eigval : 767.96 768.84 772.81 773.32 774.15 798.71 eigval : 801.73 805.56 807.18 840.12 848.38 860.14 eigval : 866.89 868.50 870.34 873.64 879.12 880.90 eigval : 891.16 894.51 896.14 900.88 905.26 905.59 eigval : 910.82 911.82 915.42 918.91 922.03 924.27 eigval : 933.07 935.08 948.97 965.08 969.27 976.01 eigval : 976.26 982.58 1014.88 1021.77 1024.58 1029.97 eigval : 1034.20 1051.18 1053.02 1058.80 1060.42 1065.23 eigval : 1070.04 1070.75 1076.29 1080.78 1090.47 1095.29 eigval : 1102.02 1108.72 1122.03 1127.52 1139.58 1140.70 eigval : 1142.79 1143.71 1145.84 1158.58 1165.11 1168.79 eigval : 1175.91 1177.58 1192.37 1193.61 1198.74 1203.50 eigval : 1207.83 1210.09 1214.52 1215.67 1218.25 1219.11 eigval : 1221.04 1224.74 1227.49 1231.72 1233.28 1236.62 eigval : 1237.79 1244.27 1246.94 1247.19 1249.79 1251.62 eigval : 1292.75 1294.09 1296.82 1297.70 1300.89 1301.73 eigval : 1306.31 1307.21 1308.82 1315.35 1317.46 1322.20 eigval : 1328.00 1332.34 1333.39 1334.52 1339.65 1341.66 eigval : 1342.42 1346.98 1349.47 1372.50 1380.51 1394.72 eigval : 1407.05 1411.01 1412.94 1415.55 1421.49 1428.01 eigval : 1432.49 1442.96 1443.84 1447.68 1453.53 1458.99 eigval : 1461.85 1466.39 1467.98 1480.28 1481.31 1482.65 eigval : 1491.03 1499.28 1523.78 1526.54 1530.32 1538.20 eigval : 1544.04 1569.46 1580.19 1595.58 1603.11 1644.29 eigval : 1658.42 1726.92 1991.90 2791.43 2815.14 2816.97 eigval : 2827.39 2835.60 2867.85 2893.90 2897.60 2907.38 eigval : 2913.95 2915.31 2919.01 2924.51 2933.37 2937.80 eigval : 2951.39 2954.79 2960.74 2964.13 2975.21 2975.49 eigval : 2980.41 2982.24 2991.50 3035.35 3046.82 3069.02 eigval : 3089.64 3091.51 3096.12 3097.58 3099.89 3105.93 eigval : 3109.47 3110.66 3112.58 3114.27 3116.33 3131.90 eigval : 3184.16 3442.65 3490.62 reduced masses (amu) 1: 19.60 2: 21.06 3: 16.14 4: 15.05 5: 18.68 6: 18.16 7: 13.30 8: 12.78 9: 11.78 10: 13.05 11: 11.92 12: 11.66 13: 15.13 14: 12.60 15: 13.85 16: 17.90 17: 12.70 18: 16.52 19: 16.11 20: 11.92 21: 15.74 22: 11.93 23: 18.91 24: 18.13 25: 17.59 26: 14.83 27: 14.53 28: 15.90 29: 13.51 30: 12.90 31: 12.17 32: 15.15 33: 14.28 34: 10.46 35: 12.84 36: 13.13 37: 13.29 38: 11.88 39: 12.87 40: 14.48 41: 14.17 42: 14.16 43: 12.43 44: 11.80 45: 14.05 46: 11.67 47: 12.78 48: 15.83 49: 17.38 50: 16.43 51: 11.71 52: 14.84 53: 19.34 54: 12.06 55: 11.41 56: 15.35 57: 17.48 58: 16.81 59: 12.80 60: 13.48 61: 15.83 62: 13.39 63: 16.37 64: 19.20 65: 11.33 66: 12.30 67: 11.09 68: 11.80 69: 10.95 70: 12.25 71: 12.74 72: 12.44 73: 10.20 74: 11.68 75: 10.31 76: 10.57 77: 9.85 78: 10.55 79: 11.30 80: 11.73 81: 11.38 82: 10.69 83: 11.36 84: 11.66 85: 16.28 86: 13.15 87: 16.42 88: 12.59 89: 12.49 90: 10.44 91: 8.02 92: 8.74 93: 12.19 94: 12.10 95: 11.18 96: 24.55 97: 9.88 98: 10.41 99: 12.27 100: 11.36 101: 10.13 102: 12.40 103: 10.24 104: 11.78 105: 11.73 106: 12.16 107: 11.21 108: 11.85 109: 11.55 110: 12.13 111: 12.02 112: 12.03 113: 12.32 114: 12.00 115: 4.99 116: 4.27 117: 9.09 118: 8.28 119: 10.52 120: 6.13 121: 11.28 122: 11.40 123: 11.40 124: 7.17 125: 8.13 126: 6.65 127: 10.30 128: 7.74 129: 3.78 130: 3.78 131: 4.97 132: 7.57 133: 10.62 134: 9.66 135: 6.76 136: 3.83 137: 4.66 138: 4.10 139: 9.57 140: 3.98 141: 3.95 142: 3.27 143: 3.42 144: 8.44 145: 3.48 146: 9.03 147: 8.51 148: 9.59 149: 8.91 150: 10.37 151: 10.71 152: 9.40 153: 7.77 154: 9.80 155: 7.69 156: 10.19 157: 10.98 158: 9.18 159: 10.55 160: 6.52 161: 8.18 162: 8.85 163: 9.76 164: 6.24 165: 8.61 166: 6.85 167: 9.11 168: 9.24 169: 10.83 170: 10.02 171: 7.04 172: 8.10 173: 8.49 174: 6.79 175: 5.00 176: 5.76 177: 8.25 178: 9.00 179: 8.46 180: 5.57 181: 2.78 182: 2.69 183: 5.38 184: 7.75 185: 4.14 186: 4.93 187: 8.27 188: 6.03 189: 4.15 190: 8.68 191: 3.82 192: 4.85 193: 4.92 194: 4.32 195: 4.43 196: 4.37 197: 5.35 198: 4.25 199: 6.26 200: 4.19 201: 4.35 202: 5.61 203: 4.71 204: 5.08 205: 5.73 206: 8.57 207: 3.33 208: 3.52 209: 10.78 210: 4.79 211: 10.51 212: 3.93 213: 3.87 214: 6.55 215: 5.71 216: 4.55 217: 9.67 218: 4.72 219: 4.39 220: 8.95 221: 9.18 222: 10.16 223: 3.98 224: 3.71 225: 10.02 226: 10.06 227: 10.86 228: 11.50 229: 2.01 230: 5.02 231: 2.49 232: 4.74 233: 3.51 234: 9.99 235: 1.95 236: 10.59 237: 2.05 238: 9.24 239: 2.41 240: 1.98 241: 2.68 242: 9.92 243: 4.54 244: 5.34 245: 8.69 246: 1.90 247: 9.72 248: 2.26 249: 10.87 250: 4.42 251: 10.13 252: 11.48 253: 11.82 254: 12.32 255: 11.46 256: 11.48 257: 11.52 258: 13.28 259: 13.29 260: 13.32 261: 13.97 262: 1.69 263: 1.76 264: 1.72 265: 1.82 266: 1.96 267: 1.47 268: 1.75 269: 1.64 270: 1.91 271: 1.50 272: 1.75 273: 1.66 274: 1.74 275: 1.67 276: 1.73 277: 1.75 278: 1.64 279: 1.70 280: 1.72 281: 1.80 282: 1.74 283: 1.73 284: 1.80 285: 1.80 286: 1.76 287: 1.78 288: 1.81 289: 1.77 290: 1.77 291: 1.79 292: 1.84 293: 1.81 294: 1.87 295: 1.85 296: 1.88 297: 1.90 298: 1.89 299: 1.86 300: 1.82 301: 1.85 302: 1.63 303: 1.90 IR intensities (km·mol⁻¹) 1: 3.80 2: 23.67 3: 0.96 4: 0.34 5: 37.76 6: 34.24 7:202.01 8: 1.58 9: 32.25 10: 35.68 11: 1.93 12: 5.14 13: 11.66 14: 0.39 15: 6.78 16: 1.26 17: 8.02 18: 28.86 19: 23.65 20: 41.16 21: 16.71 22: 10.36 23: 40.96 24:105.65 25: 58.79 26: 21.70 27: 4.90 28: 3.62 29: 20.87 30: 96.16 31: 2.84 32: 25.52 33: 90.27 34: 9.58 35: 41.11 36: 15.89 37: 41.53 38: 4.40 39: 46.08 40: 7.34 41:138.75 42: 59.52 43: 55.37 44: 9.11 45:108.34 46: 0.26 47: 2.43 48: 15.24 49: 1.68 50: 11.75 51:121.19 52: 3.22 53: 37.94 54:162.27 55:106.85 56: 8.39 57: 2.18 58: 1.10 59:107.11 60: 8.95 61: 47.70 62: 15.53 63: 14.88 64: 73.03 65: 8.66 66: 2.26 67:127.83 68: 1.73 69: 50.63 70:333.70 71: 17.34 72: 24.70 73: 27.06 74: 53.52 75: 24.81 76: 11.02 77: 6.99 78: 63.11 79:242.22 80: 28.45 81: 4.21 82: 30.61 83: 16.33 84: 14.10 85: 20.49 86: 8.21 87: 2.08 88: 58.59 89: 6.66 90: 13.23 91:150.35 92: 37.81 93: 47.25 94: 13.84 95:124.09 96:151.57 97: 2.00 98: 8.17 99: 51.71 100:101.00 101: 32.05 102: 52.21 103: 20.09 104: 37.27 105: 37.41 106: 64.09 107: 24.50 108: 9.59 109: 9.50 110: 31.51 111: 34.20 112: 45.53 113: 91.84 114: 1.85 115: 51.86 116:296.91 117: 17.96 118: 61.40 119: 14.41 120: 78.11 121: 43.47 122: 4.43 123: 2.29 124:294.45 125: 40.78 126: 85.11 127: 4.28 128: 11.07 129:117.74 130: 10.59 131: 2.40 132:154.42 133:110.09 134:104.64 135: 8.58 136: 4.97 137: 75.56 138: 63.15 139:139.13 140: 0.46 141: 1.49 142: 1.78 143: 0.07 144: 39.92 145: 1.79 146: 57.36 147: 76.28 148: 86.17 149:116.61 150:133.14 151: 45.52 152: 66.38 153: 20.14 154:228.55 155: 88.01 156:130.72 157: 32.23 158: 42.45 159: 32.68 160:149.41 161: 44.08 162:661.70 163:427.77 164: 8.87 165: 44.85 166:382.66 167: 41.17 168: 13.11 169:373.52 170: 5.79 171: 22.12 172: 24.18 173: 60.26 174:124.63 175:151.40 176: 15.71 177:254.68 178:126.09 179: 3.80 180: 98.35 181:618.52 182:191.12 183:378.56 184: 28.72 185:461.59 186:109.82 187: 96.63 188: 9.18 189: 51.37 190: 77.38 191:212.80 192: 54.01 193:396.13 194: 64.66 195: 15.11 196: 81.18 197: 11.11 198: 42.57 199:178.19 200:161.59 201:177.67 202: 18.69 203: 47.09 204: 59.52 205:411.56 206:102.42 207:154.76 208:177.03 209: 69.47 210: 73.37 211: 31.29 212: 84.42 213:178.68 214:167.97 215:242.55 216: 69.60 217:350.47 218:218.48 219: 53.32 220: 11.27 221: 50.27 222: 33.95 223: 3.38 224: 0.06 225: 73.23 226: 40.00 227: 85.75 228: 31.64 229: 68.91 230:887.58 231: 59.25 232:321.29 233: 68.50 234:515.01 235: 1.73 236: 94.91 237: 19.73 238:****** 239: 12.39 240: 12.25 241:127.83 242:564.84 243:623.16 244:239.06 245:145.22 246: 0.52 247:198.38 248: 89.14 249: 76.76 250:215.88 251:206.25 252: 23.03 253:535.32 254:312.23 255: 61.66 256: 30.53 257: 6.46 258:985.55 259:****** 260:379.60 261:651.03 262: 43.71 263: 38.98 264:138.01 265: 82.57 266:120.10 267:381.71 268:226.38 269: 59.86 270:957.39 271:209.84 272: 72.12 273: 49.32 274:275.27 275: 27.49 276: 0.37 277:132.41 278:343.58 279: 95.73 280: 19.86 281: 23.03 282: 74.34 283: 70.68 284: 38.50 285:473.90 286: 92.62 287: 70.89 288: 37.88 289: 53.22 290:105.33 291: 44.03 292:306.12 293: 26.28 294: 14.59 295:119.89 296:****** 297:629.42 298: 36.93 299: 36.24 300: 32.32 301:492.20 302: 61.90 303:187.20 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 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 11.822944842801782 ................................................... : SETUP : :.................................................: : # frequencies 297 : : # 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 11.82 -2.28930 ( 0.31%) -1.48368 ( 99.69%) -1.48620 2 19.41 -1.99569 ( 2.22%) -1.33683 ( 97.78%) -1.35146 3 24.83 -1.84987 ( 5.74%) -1.26386 ( 94.26%) -1.29747 4 31.02 -1.71817 ( 12.91%) -1.19791 ( 87.09%) -1.26508 5 32.63 -1.68838 ( 15.35%) -1.18298 ( 84.65%) -1.26056 6 36.61 -1.62029 ( 22.33%) -1.14887 ( 77.67%) -1.25413 7 41.37 -1.54808 ( 31.91%) -1.11265 ( 68.09%) -1.25162 8 45.71 -1.48928 ( 41.11%) -1.08315 ( 58.89%) -1.25012 9 51.72 -1.41633 ( 53.38%) -1.04651 ( 46.62%) -1.24393 10 54.44 -1.38618 ( 58.42%) -1.03135 ( 41.58%) -1.23865 11 58.37 -1.34513 ( 65.00%) -1.01069 ( 35.00%) -1.22808 12 58.82 -1.34062 ( 65.69%) -1.00843 ( 34.31%) -1.22666 13 64.90 -1.28275 ( 73.95%) -0.97928 ( 26.05%) -1.20369 14 74.63 -1.20075 ( 83.23%) -0.93789 ( 16.77%) -1.15667 15 80.62 -1.15552 ( 87.11%) -0.91501 ( 12.89%) -1.12453 16 87.62 -1.10691 ( 90.41%) -0.89037 ( 9.59%) -1.08614 17 90.33 -1.08913 ( 91.42%) -0.88134 ( 8.58%) -1.07129 18 97.73 -1.04327 ( 93.59%) -0.85802 ( 6.41%) -1.03139 19 103.18 -1.01174 ( 94.77%) -0.84194 ( 5.23%) -1.00287 20 111.45 -0.96702 ( 96.11%) -0.81908 ( 3.89%) -0.96126 21 114.44 -0.95173 ( 96.48%) -0.81124 ( 3.52%) -0.94679 22 124.06 -0.90521 ( 97.43%) -0.78733 ( 2.57%) -0.90218 23 129.27 -0.88160 ( 97.81%) -0.77516 ( 2.19%) -0.87927 24 141.62 -0.82942 ( 98.47%) -0.74812 ( 1.53%) -0.82818 25 151.19 -0.79224 ( 98.82%) -0.72875 ( 1.18%) -0.79149 26 155.25 -0.77722 ( 98.94%) -0.72089 ( 1.06%) -0.77662 27 156.20 -0.77380 ( 98.96%) -0.71910 ( 1.04%) -0.77323 28 165.29 -0.74191 ( 99.17%) -0.70234 ( 0.83%) -0.74158 29 166.52 -0.73775 ( 99.19%) -0.70014 ( 0.81%) -0.73744 30 174.16 -0.71261 ( 99.33%) -0.68685 ( 0.67%) -0.71244 31 178.58 -0.69862 ( 99.39%) -0.67943 ( 0.61%) -0.69851 32 181.05 -0.69096 ( 99.42%) -0.67535 ( 0.58%) -0.69087 33 184.44 -0.68067 ( 99.46%) -0.66986 ( 0.54%) -0.68061 34 189.93 -0.66443 ( 99.52%) -0.66117 ( 0.48%) -0.66442 35 195.56 -0.64831 ( 99.57%) -0.65252 ( 0.43%) -0.64833 36 204.38 -0.62411 ( 99.64%) -0.63945 ( 0.36%) -0.62416 37 210.07 -0.60915 ( 99.68%) -0.63132 ( 0.32%) -0.60922 38 216.98 -0.59158 ( 99.72%) -0.62173 ( 0.28%) -0.59166 39 218.96 -0.58665 ( 99.73%) -0.61903 ( 0.27%) -0.58674 40 223.21 -0.57630 ( 99.75%) -0.61335 ( 0.25%) -0.57639 41 232.56 -0.55429 ( 99.79%) -0.60119 ( 0.21%) -0.55439 42 236.54 -0.54525 ( 99.80%) -0.59616 ( 0.20%) -0.54535 43 248.60 -0.51892 ( 99.84%) -0.58143 ( 0.16%) -0.51902 44 258.14 -0.49919 ( 99.86%) -0.57027 ( 0.14%) -0.49929 45 262.50 -0.49048 ( 99.87%) -0.56531 ( 0.13%) -0.49058 46 268.59 -0.47861 ( 99.88%) -0.55852 ( 0.12%) -0.47871 47 272.76 -0.47068 ( 99.89%) -0.55395 ( 0.11%) -0.47077 48 287.12 -0.44451 ( 99.91%) -0.53876 ( 0.09%) -0.44460 49 287.41 -0.44400 ( 99.91%) -0.53846 ( 0.09%) -0.44408 50 292.48 -0.43517 ( 99.91%) -0.53328 ( 0.09%) -0.43526 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.112E+24 31739.103 195.661 196.614 ROT 0.770E+08 888.752 2.981 39.069 INT 0.863E+31 32627.856 198.642 235.684 TR 0.255E+29 1481.254 4.968 46.196 TOT 34109.1097 203.6099 281.8796 1179.3842 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.543563E-01 0.825064E+00 0.133930E+00 0.691134E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -168.972602574016 Eh :: ::.................................................:: :: total energy -169.663736307278 Eh :: :: zero point energy 0.770707497237 Eh :: :: G(RRHO) w/o ZPVE -0.079573763975 Eh :: :: G(RRHO) contrib. 0.691133733262 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 -169.663736307278 Eh | | TOTAL ENTHALPY -168.838672483742 Eh | | TOTAL FREE ENERGY -168.972602574016 Eh | | GRADIENT NORM 0.000133107223 Eh/α | | HOMO-LUMO GAP 0.035088500445 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -10- hessian_numhess: Hessian element 301 2 is not symmetric: 7.681495E-03 -2.930035E-03 -9- hessian_numhess: Hessian element 298 261 is not symmetric: -8.628317E-03 1.556982E-03 -8- hessian_numhess: Hessian element 298 22 is not symmetric: -1.016840E-02 -1.006604E-04 -7- hessian_numhess: Hessian element 298 5 is not symmetric: 1.006094E-03 -1.012866E-02 -6- hessian_numhess: Hessian element 298 2 is not symmetric: -1.382850E-02 -1.637720E-03 -5- hessian_numhess: Hessian element 261 298 is not symmetric: 1.556982E-03 -8.628317E-03 -4- hessian_numhess: Hessian element 22 298 is not symmetric: -1.006604E-04 -1.016840E-02 -3- hessian_numhess: Hessian element 5 298 is not symmetric: -1.012866E-02 1.006094E-03 -2- hessian_numhess: Hessian element 2 301 is not symmetric: -2.930035E-03 7.681495E-03 -1- hessian_numhess: Hessian element 2 298 is not symmetric: -1.637720E-03 -1.382850E-02 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:29.434 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 43.265 sec * cpu-time: 0 d, 0 h, 13 min, 35.265 sec * ratio c/w: 7.895 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.148 sec * cpu-time: 0 d, 0 h, 0 min, 1.176 sec * ratio c/w: 7.969 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 56.098 sec * cpu-time: 0 d, 0 h, 7 min, 28.329 sec * ratio c/w: 7.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 46.776 sec * cpu-time: 0 d, 0 h, 6 min, 3.979 sec * ratio c/w: 7.781 speedup