----------------------------------------------------------- | ===================== | | 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 09:46:23.769 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 2 --ohess -- orca.xyz hostname : node311 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 240 : : # atomic orbitals 239 : : # shells 139 : : # electrons 246 : : 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 -134.4033136 -0.134403E+03 0.554E-05 0.41 0.0 T 2 -134.4033136 0.124771E-10 0.548E-05 0.41 192.4 T 3 -134.4033136 -0.816271E-10 0.317E-05 0.41 332.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7197279 -19.5848 ... ... ... ... 118 2.0000 -0.4066089 -11.0644 119 2.0000 -0.4036076 -10.9827 120 2.0000 -0.4007386 -10.9047 121 2.0000 -0.3975483 -10.8178 122 2.0000 -0.3785121 -10.2998 123 1.0000 -0.3440043 -9.3608 124 0.9997 -0.3419750 -9.3056 (HOMO) 125 0.0004 -0.3268093 -8.8929 (LUMO) 126 0.0000 -0.3225227 -8.7763 127 0.0000 -0.3220783 -8.7642 128 -0.2942447 -8.0068 129 -0.2886762 -7.8553 ... ... ... 239 1.8577365 50.5516 ------------------------------------------------------------- HL-Gap 0.0151657 Eh 0.4127 eV Fermi-level -0.3478294 Eh -9.4649 eV transition dipole moment (au) for excitation: 123 124 X Y Z -0.0215 0.0010 0.0602 total (au/Debye): 0.064 0.163 dE (eV) : 0.055 oscillator strength : 0.78230E-05 SCC (total) 0 d, 0 h, 0 min, 0.162 sec SCC setup ... 0 min, 0.004 sec ( 2.210%) Dispersion ... 0 min, 0.003 sec ( 1.736%) classical contributions ... 0 min, 0.000 sec ( 0.286%) integral evaluation ... 0 min, 0.011 sec ( 6.867%) iterations ... 0 min, 0.036 sec ( 22.180%) molecular gradient ... 0 min, 0.052 sec ( 32.234%) printout ... 0 min, 0.056 sec ( 34.463%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.572294608200 Eh :: :: total w/o Gsasa/hb -132.532833414801 Eh :: :: gradient norm 0.082834982855 Eh/a0 :: :: HOMO-LUMO gap 0.412679269885 eV :: ::.................................................:: :: SCC energy -134.403313590450 Eh :: :: -> isotropic ES 0.171484669609 Eh :: :: -> anisotropic ES -0.000004599424 Eh :: :: -> anisotropic XC 0.104012676416 Eh :: :: -> dispersion -0.134814722094 Eh :: :: -> Gsolv -0.087722135528 Eh :: :: -> Gelec -0.048260942128 Eh :: :: -> Gsasa -0.043985073271 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.823009234741 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000001370117 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 270 : : ANC micro-cycles 20 : : degrees of freedom 264 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9969178085450149E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010075 0.010254 0.010326 0.010388 0.010505 0.010641 0.010839 0.010941 0.011141 0.011258 0.011540 Highest eigenvalues 2.063372 2.063559 2.066879 2.130401 2.132914 2.134769 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -134.4033136 -0.134403E+03 0.230E-05 0.41 0.0 T 2 -134.4033136 0.656541E-11 0.342E-05 0.41 308.5 T 3 -134.4033136 -0.186446E-10 0.104E-05 0.41 1016.7 T SCC iter. ... 0 min, 0.034 sec gradient ... 0 min, 0.052 sec * total energy : -132.5722946 Eh change -0.3325340E-11 Eh gradient norm : 0.0828349 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3498886 α lambda -0.1717394E-01 maximum displ.: 0.1088872 α in ANC's #54, #150, #24, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -134.5030385 -0.134503E+03 0.178E-01 0.46 0.0 T 2 -134.5030984 -0.599421E-04 0.145E-01 0.51 1.0 T 3 -134.5032806 -0.182132E-03 0.115E-01 0.46 1.0 T 4 -134.5032242 0.563325E-04 0.615E-02 0.45 1.0 T 5 -134.5033376 -0.113337E-03 0.146E-02 0.48 1.0 T 6 -134.5033418 -0.419730E-05 0.816E-03 0.48 1.3 T 7 -134.5033421 -0.291671E-06 0.504E-03 0.48 2.1 T 8 -134.5033423 -0.187278E-06 0.195E-03 0.48 5.4 T 9 -134.5033423 -0.763790E-07 0.750E-04 0.48 14.1 T 10 -134.5033423 -0.649837E-08 0.424E-04 0.48 24.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.5838506 Eh change -0.1155604E-01 Eh gradient norm : 0.0283887 Eh/α predicted -0.9640060E-02 ( -16.58%) displ. norm : 0.3902347 α lambda -0.4958646E-02 maximum displ.: 0.1295516 α in ANC's #54, #24, #17, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -134.5510502 -0.134551E+03 0.100E-01 0.41 0.0 T 2 -134.5510916 -0.413808E-04 0.102E-01 0.44 1.0 T 3 -134.5511458 -0.542062E-04 0.571E-02 0.43 1.0 T 4 -134.5511406 0.516120E-05 0.239E-02 0.42 1.0 T 5 -134.5511507 -0.100586E-04 0.136E-02 0.43 1.0 T 6 -134.5511552 -0.453756E-05 0.615E-03 0.43 1.7 T 7 -134.5511555 -0.281688E-06 0.199E-03 0.43 5.3 T 8 -134.5511555 -0.644422E-08 0.133E-03 0.43 7.9 T 9 -134.5511555 -0.482845E-07 0.787E-04 0.43 13.4 T 10 -134.5511555 -0.753386E-08 0.223E-04 0.43 47.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5869267 Eh change -0.3076010E-02 Eh gradient norm : 0.0093323 Eh/α predicted -0.2859692E-02 ( -7.03%) displ. norm : 0.3428436 α lambda -0.1484440E-02 maximum displ.: 0.1062843 α in ANC's #24, #10, #18, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -134.5582837 -0.134558E+03 0.700E-02 0.39 0.0 T 2 -134.5582899 -0.623857E-05 0.534E-02 0.41 1.0 T 3 -134.5583042 -0.142442E-04 0.504E-02 0.40 1.0 T 4 -134.5583059 -0.173524E-05 0.217E-02 0.39 1.0 T 5 -134.5583168 -0.108902E-04 0.652E-03 0.41 1.6 T 6 -134.5583188 -0.197131E-05 0.430E-03 0.40 2.5 T 7 -134.5583188 -0.506842E-07 0.169E-03 0.40 6.2 T 8 -134.5583189 -0.420236E-07 0.802E-04 0.40 13.1 T 9 -134.5583189 -0.304752E-08 0.740E-04 0.40 14.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.052 sec * total energy : -132.5880168 Eh change -0.1090171E-02 Eh gradient norm : 0.0082137 Eh/α predicted -0.8294945E-03 ( -23.91%) displ. norm : 0.4365400 α lambda -0.1172038E-02 maximum displ.: 0.1637790 α in ANC's #10, #15, #18, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -134.5551608 -0.134555E+03 0.815E-02 0.34 0.0 T 2 -134.5551651 -0.435760E-05 0.783E-02 0.36 1.0 T 3 -134.5551912 -0.260665E-04 0.476E-02 0.35 1.0 T 4 -134.5551911 0.133409E-06 0.221E-02 0.35 1.0 T 5 -134.5551961 -0.506342E-05 0.118E-02 0.36 1.0 T 6 -134.5551985 -0.234058E-05 0.376E-03 0.35 2.8 T 7 -134.5551984 0.391353E-07 0.192E-03 0.35 5.5 T 8 -134.5551986 -0.156623E-06 0.101E-03 0.35 10.5 T 9 -134.5551986 -0.698350E-09 0.868E-04 0.35 12.1 T 10 -134.5551986 -0.186617E-08 0.326E-04 0.35 32.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5888454 Eh change -0.8285817E-03 Eh gradient norm : 0.0062836 Eh/α predicted -0.6976986E-03 ( -15.80%) displ. norm : 0.3953573 α lambda -0.6780458E-03 maximum displ.: 0.1794768 α in ANC's #10, #15, #18, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -134.5514224 -0.134551E+03 0.655E-02 0.33 0.0 T 2 -134.5514311 -0.871787E-05 0.423E-02 0.34 1.0 T 3 -134.5514289 0.222629E-05 0.447E-02 0.32 1.0 T 4 -134.5514415 -0.126568E-04 0.236E-02 0.33 1.0 T 5 -134.5514442 -0.267327E-05 0.510E-03 0.34 2.1 T 6 -134.5514461 -0.192174E-05 0.251E-03 0.33 4.2 T 7 -134.5514462 -0.104553E-06 0.148E-03 0.33 7.1 T 8 -134.5514462 -0.261873E-07 0.853E-04 0.33 12.4 T 9 -134.5514462 0.419817E-09 0.639E-04 0.33 16.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.052 sec * total energy : -132.5893516 Eh change -0.5061628E-03 Eh gradient norm : 0.0055104 Eh/α predicted -0.3920213E-03 ( -22.55%) displ. norm : 0.3773025 α lambda -0.5149327E-03 maximum displ.: 0.1849688 α in ANC's #10, #15, #1, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -134.5499866 -0.134550E+03 0.622E-02 0.32 0.0 T 2 -134.5499945 -0.793492E-05 0.479E-02 0.32 1.0 T 3 -134.5499966 -0.206005E-05 0.469E-02 0.32 1.0 T 4 -134.5500007 -0.414761E-05 0.165E-02 0.32 1.0 T 5 -134.5500042 -0.353477E-05 0.325E-03 0.32 3.2 T 6 -134.5500045 -0.260248E-06 0.227E-03 0.32 4.6 T 7 -134.5500046 -0.577081E-07 0.146E-03 0.32 7.2 T 8 -134.5500046 -0.120961E-07 0.771E-04 0.32 13.7 T 9 -134.5500046 -0.490056E-08 0.296E-04 0.32 35.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.5897318 Eh change -0.3802639E-03 Eh gradient norm : 0.0045059 Eh/α predicted -0.2941256E-03 ( -22.65%) displ. norm : 0.3236342 α lambda -0.3393526E-03 maximum displ.: 0.1602730 α in ANC's #10, #15, #1, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -134.5511389 -0.134551E+03 0.522E-02 0.32 0.0 T 2 -134.5511417 -0.275134E-05 0.468E-02 0.31 1.0 T 3 -134.5511467 -0.502112E-05 0.359E-02 0.32 1.0 T 4 -134.5511482 -0.148964E-05 0.134E-02 0.32 1.0 T 5 -134.5511507 -0.249859E-05 0.703E-03 0.32 1.5 T 6 -134.5511510 -0.309302E-06 0.134E-03 0.32 7.9 T 7 -134.5511510 0.444876E-08 0.110E-03 0.32 9.6 T 8 -134.5511510 -0.833666E-08 0.775E-04 0.32 13.6 T 9 -134.5511510 -0.395426E-08 0.205E-04 0.32 51.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.5899770 Eh change -0.2451269E-03 Eh gradient norm : 0.0036888 Eh/α predicted -0.1874485E-03 ( -23.53%) displ. norm : 0.2721185 α lambda -0.2143196E-03 maximum displ.: 0.1275543 α in ANC's #10, #15, #1, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -134.5530200 -0.134553E+03 0.397E-02 0.32 0.0 T 2 -134.5530184 0.162057E-05 0.372E-02 0.31 1.0 T 3 -134.5530225 -0.416149E-05 0.273E-02 0.32 1.0 T 4 -134.5530227 -0.163585E-06 0.801E-03 0.32 1.3 T 5 -134.5530248 -0.212725E-05 0.482E-03 0.32 2.2 T 6 -134.5530251 -0.261820E-06 0.108E-03 0.32 9.8 T 7 -134.5530251 0.141906E-07 0.806E-04 0.32 13.1 T 8 -134.5530251 -0.238641E-07 0.383E-04 0.32 27.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.052 sec * total energy : -132.5901347 Eh change -0.1576954E-03 Eh gradient norm : 0.0030123 Eh/α predicted -0.1150953E-03 ( -27.01%) displ. norm : 0.2670480 α lambda -0.1697633E-03 maximum displ.: 0.1119054 α in ANC's #10, #15, #1, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -134.5543647 -0.134554E+03 0.356E-02 0.32 0.0 T 2 -134.5543627 0.195449E-05 0.324E-02 0.32 1.0 T 3 -134.5543656 -0.288331E-05 0.247E-02 0.32 1.0 T 4 -134.5543661 -0.465721E-06 0.990E-03 0.32 1.1 T 5 -134.5543678 -0.168978E-05 0.280E-03 0.32 3.8 T 6 -134.5543679 -0.734108E-07 0.117E-03 0.32 9.0 T 7 -134.5543679 -0.389960E-08 0.629E-04 0.32 16.7 T 8 -134.5543679 -0.493768E-08 0.266E-04 0.32 39.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.052 sec * total energy : -132.5902609 Eh change -0.1262868E-03 Eh gradient norm : 0.0027127 Eh/α predicted -0.9093575E-04 ( -27.99%) displ. norm : 0.2759461 α lambda -0.1469899E-03 maximum displ.: 0.0972879 α in ANC's #10, #15, #1, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -134.5546068 -0.134555E+03 0.353E-02 0.32 0.0 T 2 -134.5546059 0.938591E-06 0.303E-02 0.32 1.0 T 3 -134.5546080 -0.210588E-05 0.228E-02 0.32 1.0 T 4 -134.5546085 -0.508322E-06 0.145E-02 0.32 1.0 T 5 -134.5546099 -0.136428E-05 0.276E-03 0.32 3.8 T 6 -134.5546100 -0.783164E-07 0.125E-03 0.32 8.4 T 7 -134.5546100 -0.667256E-08 0.666E-04 0.32 15.8 T 8 -134.5546100 -0.116748E-08 0.377E-04 0.32 28.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.052 sec * total energy : -132.5903708 Eh change -0.1098884E-03 Eh gradient norm : 0.0027525 Eh/α predicted -0.7909365E-04 ( -28.02%) displ. norm : 0.2681508 α lambda -0.1260590E-03 maximum displ.: 0.1039231 α in ANC's #9, #1, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -134.5539552 -0.134554E+03 0.343E-02 0.32 0.0 T 2 -134.5539552 -0.272312E-07 0.282E-02 0.32 1.0 T 3 -134.5539564 -0.117447E-05 0.214E-02 0.32 1.0 T 4 -134.5539567 -0.296572E-06 0.131E-02 0.32 1.0 T 5 -134.5539578 -0.109787E-05 0.271E-03 0.32 3.9 T 6 -134.5539579 -0.706306E-07 0.103E-03 0.32 10.2 T 7 -134.5539579 -0.489919E-08 0.766E-04 0.32 13.8 T 8 -134.5539579 -0.115796E-08 0.320E-04 0.32 32.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.052 sec * total energy : -132.5904683 Eh change -0.9751582E-04 Eh gradient norm : 0.0027146 Eh/α predicted -0.6756185E-04 ( -30.72%) displ. norm : 0.2841389 α lambda -0.1260903E-03 maximum displ.: 0.1209668 α in ANC's #9, #6, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -134.5529034 -0.134553E+03 0.381E-02 0.31 0.0 T 2 -134.5529034 -0.499758E-07 0.317E-02 0.31 1.0 T 3 -134.5529047 -0.125244E-05 0.238E-02 0.31 1.0 T 4 -134.5529051 -0.445828E-06 0.103E-02 0.31 1.0 T 5 -134.5529059 -0.815815E-06 0.266E-03 0.31 4.0 T 6 -134.5529060 -0.595334E-07 0.900E-04 0.31 11.7 T 7 -134.5529060 -0.168075E-08 0.868E-04 0.31 12.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5905645 Eh change -0.9618085E-04 Eh gradient norm : 0.0026762 Eh/α predicted -0.6813631E-04 ( -29.16%) displ. norm : 0.2927900 α lambda -0.1181731E-03 maximum displ.: 0.1272216 α in ANC's #9, #6, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -134.5519220 -0.134552E+03 0.400E-02 0.31 0.0 T 2 -134.5519217 0.304271E-06 0.338E-02 0.30 1.0 T 3 -134.5519228 -0.111248E-05 0.263E-02 0.30 1.0 T 4 -134.5519237 -0.928292E-06 0.793E-03 0.30 1.3 T 5 -134.5519243 -0.565068E-06 0.235E-03 0.30 4.5 T 6 -134.5519243 -0.418047E-07 0.872E-04 0.30 12.1 T 7 -134.5519243 -0.481057E-08 0.851E-04 0.30 12.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.052 sec * total energy : -132.5906530 Eh change -0.8846205E-04 Eh gradient norm : 0.0028061 Eh/α predicted -0.6415659E-04 ( -27.48%) displ. norm : 0.2656817 α lambda -0.9685468E-04 maximum displ.: 0.1134121 α in ANC's #9, #6, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -134.5516806 -0.134552E+03 0.359E-02 0.30 0.0 T 2 -134.5516804 0.237480E-06 0.303E-02 0.30 1.0 T 3 -134.5516812 -0.756858E-06 0.244E-02 0.30 1.0 T 4 -134.5516822 -0.997385E-06 0.577E-03 0.30 1.8 T 5 -134.5516825 -0.351262E-06 0.223E-03 0.30 4.7 T 6 -134.5516825 -0.304492E-07 0.871E-04 0.30 12.1 T 7 -134.5516826 -0.728866E-08 0.802E-04 0.30 13.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5907230 Eh change -0.7001900E-04 Eh gradient norm : 0.0027830 Eh/α predicted -0.5185370E-04 ( -25.94%) displ. norm : 0.2035665 α lambda -0.7301790E-04 maximum displ.: 0.0851883 α in ANC's #6, #9, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -134.5523381 -0.134552E+03 0.267E-02 0.29 0.0 T 2 -134.5523383 -0.226869E-06 0.205E-02 0.29 1.0 T 3 -134.5523380 0.333873E-06 0.208E-02 0.29 1.0 T 4 -134.5523391 -0.110865E-05 0.465E-03 0.29 2.3 T 5 -134.5523394 -0.253806E-06 0.259E-03 0.29 4.1 T 6 -134.5523394 -0.379183E-07 0.643E-04 0.29 16.4 T 7 -134.5523394 -0.751953E-09 0.660E-04 0.29 16.0 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5907760 Eh change -0.5294283E-04 Eh gradient norm : 0.0022182 Eh/α predicted -0.3802256E-04 ( -28.18%) displ. norm : 0.1768799 α lambda -0.5630506E-04 maximum displ.: 0.0739580 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -134.5530263 -0.134553E+03 0.236E-02 0.29 0.0 T 2 -134.5530266 -0.267569E-06 0.166E-02 0.29 1.0 T 3 -134.5530250 0.151715E-05 0.219E-02 0.29 1.0 T 4 -134.5530270 -0.194345E-05 0.382E-03 0.29 2.8 T 5 -134.5530272 -0.247266E-06 0.222E-03 0.29 4.7 T 6 -134.5530273 -0.214722E-07 0.543E-04 0.29 19.4 T 7 -134.5530273 -0.118908E-08 0.515E-04 0.29 20.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5908162 Eh change -0.4020988E-04 Eh gradient norm : 0.0017161 Eh/α predicted -0.2903661E-04 ( -27.79%) displ. norm : 0.2317644 α lambda -0.4163622E-04 maximum displ.: 0.0930069 α in ANC's #3, #6, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -134.5536606 -0.134554E+03 0.355E-02 0.29 0.0 T 2 -134.5536604 0.266104E-06 0.241E-02 0.28 1.0 T 3 -134.5536537 0.661543E-05 0.356E-02 0.29 1.0 T 4 -134.5536610 -0.729310E-05 0.564E-03 0.29 1.9 T 5 -134.5536622 -0.120882E-05 0.180E-03 0.29 5.9 T 6 -134.5536623 -0.541569E-07 0.834E-04 0.29 12.6 T 7 -134.5536623 -0.103148E-08 0.760E-04 0.29 13.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5908522 Eh change -0.3606953E-04 Eh gradient norm : 0.0018528 Eh/α predicted -0.2131596E-04 ( -40.90%) displ. norm : 0.1187883 α lambda -0.2321267E-04 maximum displ.: 0.0509438 α in ANC's #3, #9, #22, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -134.5535377 -0.134554E+03 0.236E-02 0.29 0.0 T 2 -134.5535377 -0.206802E-07 0.146E-02 0.28 1.0 T 3 -134.5535326 0.508996E-05 0.185E-02 0.29 1.0 T 4 -134.5535383 -0.567156E-05 0.635E-03 0.29 1.7 T 5 -134.5535386 -0.316864E-06 0.121E-03 0.28 8.7 T 6 -134.5535387 -0.550521E-07 0.427E-04 0.29 24.7 T 7 -134.5535387 -0.968754E-09 0.387E-04 0.29 27.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5908776 Eh change -0.2533295E-04 Eh gradient norm : 0.0014175 Eh/α predicted -0.1168004E-04 ( -53.89%) displ. norm : 0.1933564 α lambda -0.3317515E-04 maximum displ.: 0.0851827 α in ANC's #3, #9, #11, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -134.5530664 -0.134553E+03 0.416E-02 0.28 0.0 T 2 -134.5530667 -0.330903E-06 0.271E-02 0.28 1.0 T 3 -134.5530612 0.554786E-05 0.332E-02 0.29 1.0 T 4 -134.5530678 -0.666859E-05 0.105E-02 0.28 1.0 T 5 -134.5530687 -0.826213E-06 0.247E-03 0.28 4.3 T 6 -134.5530687 -0.775016E-07 0.781E-04 0.28 13.5 T 7 -134.5530687 0.233635E-08 0.808E-04 0.28 13.0 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5909069 Eh change -0.2935502E-04 Eh gradient norm : 0.0015638 Eh/α predicted -0.1686411E-04 ( -42.55%) displ. norm : 0.1357776 α lambda -0.1749336E-04 maximum displ.: 0.0647856 α in ANC's #3, #9, #8, ... * RMSD in coord.: 0.4061798 α energy gain -0.1861231E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9256066219655416E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010093 0.010313 0.010358 0.010379 0.010593 0.010732 0.011028 0.011175 0.011455 0.011526 0.011936 Highest eigenvalues 2.143162 2.147087 2.154024 2.246477 2.247940 2.254365 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -134.5529082 -0.134553E+03 0.299E-02 0.28 0.0 T 2 -134.5529080 0.190124E-06 0.228E-02 0.28 1.0 T 3 -134.5529076 0.405441E-06 0.230E-02 0.28 1.0 T 4 -134.5529087 -0.112710E-05 0.382E-03 0.28 2.8 T 5 -134.5529089 -0.146624E-06 0.122E-03 0.28 8.7 T 6 -134.5529089 -0.103212E-07 0.559E-04 0.28 18.9 T 7 -134.5529089 -0.134554E-08 0.432E-04 0.28 24.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5909275 Eh change -0.2054134E-04 Eh gradient norm : 0.0013651 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0355850 α lambda -0.1110340E-04 maximum displ.: 0.0131854 α in ANC's #21, #2, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -134.5536509 -0.134554E+03 0.845E-03 0.28 0.0 T 2 -134.5536508 0.974606E-07 0.902E-03 0.28 1.2 T 3 -134.5536511 -0.300062E-06 0.491E-03 0.28 2.1 T 4 -134.5536511 0.373818E-07 0.217E-03 0.28 4.9 T 5 -134.5536512 -0.792422E-07 0.875E-04 0.28 12.1 T 6 -134.5536512 -0.978508E-08 0.266E-04 0.28 39.6 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.052 sec * total energy : -132.5909395 Eh change -0.1203732E-04 Eh gradient norm : 0.0005591 Eh/α predicted -0.5570155E-05 ( -53.73%) displ. norm : 0.0730701 α lambda -0.1236323E-04 maximum displ.: 0.0289058 α in ANC's #2, #16, #8, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -134.5536606 -0.134554E+03 0.155E-02 0.28 0.0 T 2 -134.5536601 0.531972E-06 0.167E-02 0.28 1.0 T 3 -134.5536611 -0.107000E-05 0.886E-03 0.28 1.2 T 4 -134.5536609 0.185158E-06 0.430E-03 0.28 2.5 T 5 -134.5536613 -0.320564E-06 0.128E-03 0.28 8.2 T 6 -134.5536613 -0.169967E-07 0.445E-04 0.28 23.7 T 7 -134.5536613 -0.466855E-09 0.288E-04 0.28 36.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.052 sec * total energy : -132.5909506 Eh change -0.1114656E-04 Eh gradient norm : 0.0008482 Eh/α predicted -0.6196904E-05 ( -44.41%) displ. norm : 0.0649811 α lambda -0.6939771E-05 maximum displ.: 0.0303613 α in ANC's #2, #16, #8, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -134.5532031 -0.134553E+03 0.130E-02 0.28 0.0 T 2 -134.5532029 0.262739E-06 0.130E-02 0.28 1.0 T 3 -134.5532033 -0.415806E-06 0.791E-03 0.28 1.3 T 4 -134.5532033 0.254642E-07 0.330E-03 0.28 3.2 T 5 -134.5532034 -0.138467E-06 0.602E-04 0.28 17.5 T 6 -134.5532034 -0.289509E-08 0.299E-04 0.28 35.2 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.052 sec * total energy : -132.5909579 Eh change -0.7233871E-05 Eh gradient norm : 0.0008400 Eh/α predicted -0.3477079E-05 ( -51.93%) displ. norm : 0.0878084 α lambda -0.7872221E-05 maximum displ.: 0.0444158 α in ANC's #2, #16, #8, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -134.5531029 -0.134553E+03 0.167E-02 0.28 0.0 T 2 -134.5531027 0.152987E-06 0.139E-02 0.28 1.0 T 3 -134.5531028 -0.526356E-07 0.122E-02 0.28 1.0 T 4 -134.5531030 -0.264189E-06 0.342E-03 0.28 3.1 T 5 -134.5531031 -0.852697E-07 0.494E-04 0.28 21.4 T 6 -134.5531031 -0.164934E-08 0.306E-04 0.28 34.4 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.052 sec * total energy : -132.5909675 Eh change -0.9584942E-05 Eh gradient norm : 0.0006659 Eh/α predicted -0.3952750E-05 ( -58.76%) displ. norm : 0.1409966 α lambda -0.1170335E-04 maximum displ.: 0.0746848 α in ANC's #2, #16, #8, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -134.5529815 -0.134553E+03 0.263E-02 0.28 0.0 T 2 -134.5529813 0.146343E-06 0.195E-02 0.28 1.0 T 3 -134.5529806 0.762829E-06 0.219E-02 0.28 1.0 T 4 -134.5529819 -0.130695E-05 0.381E-03 0.28 2.8 T 5 -134.5529820 -0.779383E-07 0.853E-04 0.28 12.4 T 6 -134.5529820 -0.413746E-08 0.459E-04 0.28 22.9 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.052 sec * total energy : -132.5909808 Eh change -0.1334954E-04 Eh gradient norm : 0.0005701 Eh/α predicted -0.5904530E-05 ( -55.77%) displ. norm : 0.1488653 α lambda -0.9844181E-05 maximum displ.: 0.0826648 α in ANC's #2, #8, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -134.5529683 -0.134553E+03 0.270E-02 0.27 0.0 T 2 -134.5529682 0.494596E-07 0.191E-02 0.27 1.0 T 3 -134.5529672 0.103494E-05 0.229E-02 0.27 1.0 T 4 -134.5529687 -0.146289E-05 0.417E-03 0.27 2.5 T 5 -134.5529688 -0.889341E-07 0.915E-04 0.27 11.5 T 6 -134.5529688 -0.444541E-08 0.532E-04 0.27 19.8 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.052 sec * total energy : -132.5909925 Eh change -0.1166133E-04 Eh gradient norm : 0.0006973 Eh/α predicted -0.4994769E-05 ( -57.17%) displ. norm : 0.1517072 α lambda -0.9639483E-05 maximum displ.: 0.0873188 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -134.5531659 -0.134553E+03 0.259E-02 0.27 0.0 T 2 -134.5531658 0.109822E-06 0.183E-02 0.27 1.0 T 3 -134.5531644 0.140010E-05 0.226E-02 0.27 1.0 T 4 -134.5531663 -0.193484E-05 0.362E-03 0.27 2.9 T 5 -134.5531664 -0.913218E-07 0.113E-03 0.27 9.4 T 6 -134.5531664 -0.503059E-08 0.512E-04 0.27 20.6 T 7 -134.5531664 -0.253345E-08 0.315E-04 0.27 33.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5910043 Eh change -0.1187377E-04 Eh gradient norm : 0.0007021 Eh/α predicted -0.4870224E-05 ( -58.98%) displ. norm : 0.1710072 α lambda -0.1120402E-04 maximum displ.: 0.1013183 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -134.5533397 -0.134553E+03 0.274E-02 0.27 0.0 T 2 -134.5533396 0.642272E-07 0.204E-02 0.27 1.0 T 3 -134.5533392 0.425746E-06 0.207E-02 0.27 1.0 T 4 -134.5533402 -0.950318E-06 0.503E-03 0.27 2.1 T 5 -134.5533403 -0.164956E-06 0.105E-03 0.27 10.1 T 6 -134.5533403 -0.100825E-07 0.564E-04 0.27 18.7 T 7 -134.5533403 -0.105908E-08 0.416E-04 0.27 25.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5910182 Eh change -0.1389768E-04 Eh gradient norm : 0.0005981 Eh/α predicted -0.5675685E-05 ( -59.16%) displ. norm : 0.1984087 α lambda -0.1295072E-04 maximum displ.: 0.1196877 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -134.5534438 -0.134553E+03 0.295E-02 0.27 0.0 T 2 -134.5534436 0.187279E-06 0.230E-02 0.27 1.0 T 3 -134.5534434 0.219586E-06 0.217E-02 0.27 1.0 T 4 -134.5534444 -0.102203E-05 0.550E-03 0.27 1.9 T 5 -134.5534446 -0.219235E-06 0.128E-03 0.27 8.2 T 6 -134.5534447 -0.148769E-07 0.619E-04 0.27 17.0 T 7 -134.5534447 -0.274272E-08 0.448E-04 0.27 23.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.052 sec * total energy : -132.5910345 Eh change -0.1628195E-04 Eh gradient norm : 0.0005969 Eh/α predicted -0.6589729E-05 ( -59.53%) displ. norm : 0.2136952 α lambda -0.1439190E-04 maximum displ.: 0.1309099 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -134.5535472 -0.134554E+03 0.300E-02 0.26 0.0 T 2 -134.5535468 0.435673E-06 0.260E-02 0.27 1.0 T 3 -134.5535475 -0.771908E-06 0.189E-02 0.26 1.0 T 4 -134.5535479 -0.384509E-06 0.613E-03 0.26 1.7 T 5 -134.5535482 -0.296623E-06 0.135E-03 0.26 7.8 T 6 -134.5535482 -0.197035E-07 0.621E-04 0.26 17.0 T 7 -134.5535482 -0.187160E-08 0.530E-04 0.26 19.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5910530 Eh change -0.1849661E-04 Eh gradient norm : 0.0006867 Eh/α predicted -0.7345636E-05 ( -60.29%) displ. norm : 0.2412311 α lambda -0.1736075E-04 maximum displ.: 0.1492173 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -134.5535109 -0.134554E+03 0.327E-02 0.26 0.0 T 2 -134.5535102 0.693914E-06 0.298E-02 0.26 1.0 T 3 -134.5535116 -0.138971E-05 0.194E-02 0.26 1.0 T 4 -134.5535119 -0.265456E-06 0.694E-03 0.26 1.5 T 5 -134.5535122 -0.354682E-06 0.147E-03 0.26 7.2 T 6 -134.5535123 -0.220362E-07 0.663E-04 0.26 15.9 T 7 -134.5535123 -0.220069E-08 0.588E-04 0.26 17.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5910747 Eh change -0.2164740E-04 Eh gradient norm : 0.0007330 Eh/α predicted -0.8905417E-05 ( -58.86%) displ. norm : 0.2515881 α lambda -0.1841773E-04 maximum displ.: 0.1568486 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -134.5533821 -0.134553E+03 0.336E-02 0.26 0.0 T 2 -134.5533814 0.692967E-06 0.301E-02 0.26 1.0 T 3 -134.5533827 -0.136341E-05 0.203E-02 0.26 1.0 T 4 -134.5533831 -0.353301E-06 0.717E-03 0.26 1.5 T 5 -134.5533835 -0.389782E-06 0.147E-03 0.26 7.2 T 6 -134.5533835 -0.227984E-07 0.684E-04 0.26 15.4 T 7 -134.5533835 -0.560740E-08 0.547E-04 0.26 19.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5910976 Eh change -0.2297937E-04 Eh gradient norm : 0.0006933 Eh/α predicted -0.9468371E-05 ( -58.80%) displ. norm : 0.2749114 α lambda -0.1998945E-04 maximum displ.: 0.1725297 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -134.5532207 -0.134553E+03 0.377E-02 0.26 0.0 T 2 -134.5532196 0.107163E-05 0.353E-02 0.26 1.0 T 3 -134.5532218 -0.217306E-05 0.215E-02 0.26 1.0 T 4 -134.5532220 -0.260229E-06 0.892E-03 0.26 1.2 T 5 -134.5532225 -0.475827E-06 0.140E-03 0.26 7.5 T 6 -134.5532225 -0.227456E-07 0.716E-04 0.26 14.7 T 7 -134.5532225 -0.733411E-08 0.600E-04 0.26 17.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5911223 Eh change -0.2461747E-04 Eh gradient norm : 0.0006522 Eh/α predicted -0.1033134E-04 ( -58.03%) displ. norm : 0.2757410 α lambda -0.1926364E-04 maximum displ.: 0.1740110 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -134.5530421 -0.134553E+03 0.375E-02 0.26 0.0 T 2 -134.5530413 0.790912E-06 0.328E-02 0.26 1.0 T 3 -134.5530426 -0.130378E-05 0.238E-02 0.26 1.0 T 4 -134.5530432 -0.633009E-06 0.109E-02 0.26 1.0 T 5 -134.5530438 -0.594688E-06 0.143E-03 0.26 7.4 T 6 -134.5530438 -0.242263E-07 0.952E-04 0.26 11.1 T 7 -134.5530438 -0.978687E-08 0.530E-04 0.26 19.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5911453 Eh change -0.2303604E-04 Eh gradient norm : 0.0006309 Eh/α predicted -0.9958030E-05 ( -56.77%) displ. norm : 0.2329733 α lambda -0.1606293E-04 maximum displ.: 0.1484158 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -134.5531388 -0.134553E+03 0.320E-02 0.26 0.0 T 2 -134.5531381 0.652091E-06 0.283E-02 0.25 1.0 T 3 -134.5531392 -0.110503E-05 0.201E-02 0.26 1.0 T 4 -134.5531396 -0.404490E-06 0.101E-02 0.25 1.0 T 5 -134.5531401 -0.493223E-06 0.115E-03 0.26 9.2 T 6 -134.5531402 -0.227467E-07 0.814E-04 0.26 13.0 T 7 -134.5531402 -0.522849E-08 0.474E-04 0.26 22.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5911649 Eh change -0.1960800E-04 Eh gradient norm : 0.0006439 Eh/α predicted -0.8229762E-05 ( -58.03%) displ. norm : 0.2287025 α lambda -0.1559324E-04 maximum displ.: 0.1468509 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -134.5530364 -0.134553E+03 0.313E-02 0.26 0.0 T 2 -134.5530358 0.613403E-06 0.284E-02 0.25 1.0 T 3 -134.5530369 -0.115379E-05 0.201E-02 0.26 1.0 T 4 -134.5530374 -0.476033E-06 0.918E-03 0.26 1.1 T 5 -134.5530378 -0.429917E-06 0.143E-03 0.26 7.4 T 6 -134.5530378 -0.275066E-07 0.807E-04 0.26 13.1 T 7 -134.5530378 -0.433425E-08 0.465E-04 0.26 22.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.052 sec * total energy : -132.5911837 Eh change -0.1883122E-04 Eh gradient norm : 0.0005887 Eh/α predicted -0.7979644E-05 ( -57.63%) displ. norm : 0.2049915 α lambda -0.1405122E-04 maximum displ.: 0.1329846 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -134.5533095 -0.134553E+03 0.267E-02 0.25 0.0 T 2 -134.5533095 0.258467E-08 0.218E-02 0.25 1.0 T 3 -134.5533097 -0.264998E-06 0.187E-02 0.25 1.0 T 4 -134.5533103 -0.573178E-06 0.712E-03 0.25 1.5 T 5 -134.5533107 -0.340612E-06 0.146E-03 0.25 7.2 T 6 -134.5533107 -0.344935E-07 0.585E-04 0.25 18.0 T 7 -134.5533107 -0.104188E-08 0.492E-04 0.25 21.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5912007 Eh change -0.1695250E-04 Eh gradient norm : 0.0006040 Eh/α predicted -0.7157440E-05 ( -57.78%) displ. norm : 0.2021289 α lambda -0.1359204E-04 maximum displ.: 0.1331688 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -134.5533828 -0.134553E+03 0.262E-02 0.25 0.0 T 2 -134.5533829 -0.896176E-07 0.223E-02 0.25 1.0 T 3 -134.5533834 -0.549441E-06 0.179E-02 0.25 1.0 T 4 -134.5533838 -0.338215E-06 0.538E-03 0.25 2.0 T 5 -134.5533841 -0.336140E-06 0.195E-03 0.25 5.4 T 6 -134.5533841 -0.353678E-07 0.521E-04 0.25 20.2 T 7 -134.5533841 -0.880306E-09 0.460E-04 0.25 22.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5912177 Eh change -0.1698451E-04 Eh gradient norm : 0.0004912 Eh/α predicted -0.6919730E-05 ( -59.26%) displ. norm : 0.1899163 α lambda -0.1388605E-04 maximum displ.: 0.1268436 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -134.5537308 -0.134554E+03 0.231E-02 0.25 0.0 T 2 -134.5537311 -0.312876E-06 0.176E-02 0.25 1.0 T 3 -134.5537311 0.120574E-07 0.173E-02 0.25 1.0 T 4 -134.5537318 -0.686568E-06 0.424E-03 0.25 2.5 T 5 -134.5537321 -0.312086E-06 0.196E-03 0.25 5.4 T 6 -134.5537322 -0.320201E-07 0.460E-04 0.25 22.9 T 7 -134.5537322 -0.582872E-09 0.396E-04 0.25 26.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.052 sec * total energy : -132.5912360 Eh change -0.1836814E-04 Eh gradient norm : 0.0005313 Eh/α predicted -0.7055057E-05 ( -61.59%) displ. norm : 0.2155360 α lambda -0.1812533E-04 maximum displ.: 0.1442124 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -134.5538918 -0.134554E+03 0.257E-02 0.25 0.0 T 2 -134.5538918 -0.931350E-07 0.199E-02 0.25 1.0 T 3 -134.5538920 -0.111356E-06 0.192E-02 0.25 1.0 T 4 -134.5538931 -0.113922E-05 0.598E-03 0.25 1.8 T 5 -134.5538936 -0.474276E-06 0.240E-03 0.25 4.4 T 6 -134.5538936 -0.558457E-07 0.554E-04 0.25 19.0 T 7 -134.5538936 -0.373007E-09 0.466E-04 0.25 22.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5912610 Eh change -0.2499176E-04 Eh gradient norm : 0.0006004 Eh/α predicted -0.9251426E-05 ( -62.98%) displ. norm : 0.3128214 α lambda -0.2871147E-04 maximum displ.: 0.2072568 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -134.5541025 -0.134554E+03 0.359E-02 0.24 0.0 T 2 -134.5541020 0.473725E-06 0.288E-02 0.25 1.0 T 3 -134.5541028 -0.793590E-06 0.266E-02 0.24 1.0 T 4 -134.5541051 -0.231515E-05 0.103E-02 0.25 1.0 T 5 -134.5541062 -0.108375E-05 0.325E-03 0.25 3.2 T 6 -134.5541063 -0.123767E-06 0.791E-04 0.25 13.3 T 7 -134.5541063 -0.174802E-08 0.630E-04 0.25 16.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.052 sec * total energy : -132.5913008 Eh change -0.3975785E-04 Eh gradient norm : 0.0008205 Eh/α predicted -0.1498505E-04 ( -62.31%) displ. norm : 0.4161116 α lambda -0.3929857E-04 maximum displ.: 0.2744830 α in ANC's #2, #4, #7, ... * RMSD in coord.: 0.4018408 α energy gain -0.3938792E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9306535521764185E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010098 0.010324 0.010348 0.010403 0.010581 0.010704 0.011068 0.011201 0.011520 0.011561 0.011838 Highest eigenvalues 2.142700 2.148928 2.154718 2.245770 2.250867 2.256062 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -134.5538568 -0.134554E+03 0.468E-02 0.24 0.0 T 2 -134.5538550 0.180854E-05 0.408E-02 0.25 1.0 T 3 -134.5538589 -0.393853E-05 0.331E-02 0.24 1.0 T 4 -134.5538609 -0.199621E-05 0.144E-02 0.24 1.0 T 5 -134.5538630 -0.208376E-05 0.371E-03 0.24 2.8 T 6 -134.5538632 -0.201100E-06 0.107E-03 0.24 9.9 T 7 -134.5538632 -0.529846E-08 0.828E-04 0.24 12.7 T 8 -134.5538632 -0.428477E-08 0.482E-04 0.24 21.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.052 sec * total energy : -132.5913542 Eh change -0.5344889E-04 Eh gradient norm : 0.0010016 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0454031 α lambda -0.1270621E-04 maximum displ.: 0.0236303 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -134.5539559 -0.134554E+03 0.673E-03 0.24 0.0 T 2 -134.5539559 0.623876E-07 0.627E-03 0.24 1.7 T 3 -134.5539561 -0.212876E-06 0.436E-03 0.24 2.4 T 4 -134.5539561 -0.609078E-07 0.291E-03 0.24 3.6 T 5 -134.5539561 -0.239700E-07 0.886E-04 0.24 11.9 T 6 -134.5539562 -0.129754E-07 0.211E-04 0.24 49.9 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.052 sec * total energy : -132.5913704 Eh change -0.1617732E-04 Eh gradient norm : 0.0005325 Eh/α predicted -0.6388261E-05 ( -60.51%) displ. norm : 0.1492696 α lambda -0.3088082E-04 maximum displ.: 0.0759602 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -134.5539499 -0.134554E+03 0.188E-02 0.25 0.0 T 2 -134.5539497 0.188387E-06 0.178E-02 0.24 1.0 T 3 -134.5539511 -0.139245E-05 0.120E-02 0.25 1.0 T 4 -134.5539514 -0.301968E-06 0.729E-03 0.25 1.4 T 5 -134.5539516 -0.186788E-06 0.237E-03 0.25 4.5 T 6 -134.5539517 -0.806186E-07 0.591E-04 0.25 17.8 T 7 -134.5539517 -0.262881E-08 0.594E-04 0.25 17.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5913983 Eh change -0.2790553E-04 Eh gradient norm : 0.0009214 Eh/α predicted -0.1559413E-04 ( -44.12%) displ. norm : 0.0826189 α lambda -0.1005837E-04 maximum displ.: 0.0482499 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -134.5538425 -0.134554E+03 0.994E-03 0.25 0.0 T 2 -134.5538424 0.398711E-07 0.106E-02 0.25 1.0 T 3 -134.5538427 -0.249935E-06 0.554E-03 0.25 1.9 T 4 -134.5538427 0.298484E-07 0.397E-03 0.25 2.7 T 5 -134.5538427 -0.861434E-07 0.917E-04 0.25 11.5 T 6 -134.5538428 -0.644104E-08 0.270E-04 0.25 39.0 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.052 sec * total energy : -132.5914085 Eh change -0.1015883E-04 Eh gradient norm : 0.0007604 Eh/α predicted -0.5046900E-05 ( -50.32%) displ. norm : 0.0792369 α lambda -0.8684294E-05 maximum displ.: 0.0478547 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -134.5537837 -0.134554E+03 0.855E-03 0.25 0.0 T 2 -134.5537835 0.166183E-06 0.107E-02 0.25 1.0 T 3 -134.5537839 -0.396601E-06 0.422E-03 0.25 2.5 T 4 -134.5537839 0.489037E-07 0.368E-03 0.25 2.9 T 5 -134.5537839 -0.808043E-07 0.447E-04 0.25 23.6 T 6 -134.5537840 -0.591601E-08 0.173E-04 0.25 60.9 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.052 sec * total energy : -132.5914203 Eh change -0.1179643E-04 Eh gradient norm : 0.0005706 Eh/α predicted -0.4366275E-05 ( -62.99%) displ. norm : 0.1945047 α lambda -0.2320103E-04 maximum displ.: 0.1135566 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -134.5536128 -0.134554E+03 0.226E-02 0.24 0.0 T 2 -134.5536113 0.149421E-05 0.262E-02 0.25 1.0 T 3 -134.5536147 -0.340291E-05 0.124E-02 0.25 1.0 T 4 -134.5536143 0.417296E-06 0.890E-03 0.25 1.2 T 5 -134.5536150 -0.782129E-06 0.132E-03 0.25 8.0 T 6 -134.5536151 -0.593188E-07 0.474E-04 0.25 22.2 T 7 -134.5536151 -0.250122E-08 0.374E-04 0.25 28.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5914498 Eh change -0.2949842E-04 Eh gradient norm : 0.0006993 Eh/α predicted -0.1179990E-04 ( -60.00%) displ. norm : 0.3559906 α lambda -0.3452167E-04 maximum displ.: 0.2067099 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -134.5532890 -0.134553E+03 0.420E-02 0.24 0.0 T 2 -134.5532819 0.712163E-05 0.504E-02 0.25 1.0 T 3 -134.5532967 -0.147673E-04 0.227E-02 0.24 1.0 T 4 -134.5532950 0.164463E-05 0.173E-02 0.24 1.0 T 5 -134.5532980 -0.292347E-05 0.256E-03 0.24 4.1 T 6 -134.5532982 -0.225774E-06 0.942E-04 0.24 11.2 T 7 -134.5532982 -0.110280E-07 0.818E-04 0.24 12.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.052 sec * total energy : -132.5914900 Eh change -0.4023911E-04 Eh gradient norm : 0.0014847 Eh/α predicted -0.1823316E-04 ( -54.69%) displ. norm : 0.3933479 α lambda -0.3144222E-04 maximum displ.: 0.2286321 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -134.5531398 -0.134553E+03 0.462E-02 0.23 0.0 T 2 -134.5531306 0.929012E-05 0.555E-02 0.24 1.0 T 3 -134.5531494 -0.188330E-04 0.255E-02 0.23 1.0 T 4 -134.5531476 0.176865E-05 0.185E-02 0.23 1.0 T 5 -134.5531511 -0.347916E-05 0.328E-03 0.24 3.2 T 6 -134.5531514 -0.298772E-06 0.117E-03 0.24 9.0 T 7 -134.5531514 -0.186115E-07 0.910E-04 0.24 11.6 T 8 -134.5531514 -0.158332E-08 0.424E-04 0.24 24.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.052 sec * total energy : -132.5915298 Eh change -0.3976333E-04 Eh gradient norm : 0.0017974 Eh/α predicted -0.1680315E-04 ( -57.74%) displ. norm : 0.5315836 α lambda -0.4669185E-04 maximum displ.: 0.3071182 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -134.5530011 -0.134553E+03 0.649E-02 0.22 0.0 T 2 -134.5529702 0.308800E-04 0.835E-02 0.24 1.0 T 3 -134.5530242 -0.539337E-04 0.348E-02 0.22 1.0 T 4 -134.5530203 0.392313E-05 0.279E-02 0.22 1.0 T 5 -134.5530275 -0.728834E-05 0.523E-03 0.23 2.0 T 6 -134.5530282 -0.681687E-06 0.183E-03 0.23 5.8 T 7 -134.5530283 -0.429872E-07 0.125E-03 0.23 8.5 T 8 -134.5530283 -0.509363E-08 0.523E-04 0.23 20.1 T 9 -134.5530283 -0.196687E-08 0.246E-04 0.23 42.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.5915918 Eh change -0.6204015E-04 Eh gradient norm : 0.0018987 Eh/α predicted -0.2627852E-04 ( -57.64%) displ. norm : 0.8609841 α lambda -0.9171896E-04 maximum displ.: 0.4926586 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -134.5520290 -0.134552E+03 0.109E-01 0.19 0.0 T 2 -134.5518528 0.176184E-03 0.151E-01 0.25 1.0 T 3 -134.5521209 -0.268117E-03 0.579E-02 0.21 1.0 T 4 -134.5520987 0.221865E-04 0.471E-02 0.20 1.0 T 5 -134.5521295 -0.307546E-04 0.102E-02 0.22 1.0 T 6 -134.5521329 -0.343817E-05 0.414E-03 0.21 2.5 T 7 -134.5521333 -0.382768E-06 0.316E-03 0.21 3.3 T 8 -134.5521336 -0.298232E-06 0.102E-03 0.21 10.4 T 9 -134.5521336 -0.735150E-08 0.966E-04 0.21 10.9 T 10 -134.5521336 0.802061E-09 0.386E-04 0.21 27.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5917042 Eh change -0.1123949E-03 Eh gradient norm : 0.0024368 Eh/α predicted -0.6096912E-04 ( -45.75%) displ. norm : 0.5013592 α lambda -0.1240339E-03 maximum displ.: 0.2755516 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -134.5530406 -0.134553E+03 0.663E-02 0.19 0.0 T 2 -134.5529330 0.107593E-03 0.937E-02 0.23 1.0 T 3 -134.5530787 -0.145716E-03 0.385E-02 0.20 1.0 T 4 -134.5530796 -0.919582E-06 0.345E-02 0.20 1.0 T 5 -134.5530870 -0.734448E-05 0.928E-03 0.20 1.1 T 6 -134.5530881 -0.112052E-05 0.259E-03 0.21 4.1 T 7 -134.5530883 -0.186229E-06 0.178E-03 0.20 5.9 T 8 -134.5530884 -0.141624E-06 0.643E-04 0.20 16.4 T 9 -134.5530884 0.290171E-08 0.783E-04 0.20 13.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.052 sec * total energy : -132.5918180 Eh change -0.1137775E-03 Eh gradient norm : 0.0020479 Eh/α predicted -0.7760460E-04 ( -31.79%) displ. norm : 0.6057007 α lambda -0.2373500E-03 maximum displ.: 0.2919298 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -134.5552480 -0.134555E+03 0.862E-02 0.17 0.0 T 2 -134.5549086 0.339445E-03 0.125E-01 0.25 1.0 T 3 -134.5553442 -0.435614E-03 0.531E-02 0.19 1.0 T 4 -134.5553219 0.222781E-04 0.417E-02 0.18 1.0 T 5 -134.5553596 -0.376850E-04 0.125E-02 0.19 1.0 T 6 -134.5553633 -0.373255E-05 0.768E-03 0.19 1.4 T 7 -134.5553654 -0.212137E-05 0.308E-03 0.19 3.4 T 8 -134.5553658 -0.384530E-06 0.892E-04 0.19 11.8 T 9 -134.5553658 -0.550642E-08 0.118E-03 0.19 8.9 T 10 -134.5553658 -0.381698E-08 0.390E-04 0.19 27.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.5920249 Eh change -0.2069100E-03 Eh gradient norm : 0.0025895 Eh/α predicted -0.1622125E-03 ( -21.60%) displ. norm : 0.7839944 α lambda -0.2792722E-03 maximum displ.: 0.3704852 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -134.5527851 -0.134553E+03 0.124E-01 0.14 0.0 T 2 -134.5513335 0.145162E-02 0.224E-01 0.30 1.0 T 3 -134.5531640 -0.183047E-02 0.554E-02 0.20 1.0 T 4 -134.5511183 0.204568E-02 0.181E-01 0.12 1.0 T 5 -134.5530525 -0.193419E-02 0.497E-02 0.16 1.0 T 6 -134.5532043 -0.151778E-03 0.175E-02 0.18 1.0 T 7 -134.5532117 -0.739071E-05 0.573E-03 0.18 1.8 T 8 -134.5532129 -0.118339E-05 0.351E-03 0.18 3.0 T 9 -134.5532130 -0.150665E-06 0.195E-03 0.18 5.4 T 10 -134.5532131 -0.843243E-07 0.118E-03 0.18 8.9 T 11 -134.5532131 0.258983E-07 0.113E-03 0.18 9.3 T 12 -134.5532131 -0.436711E-07 0.656E-04 0.18 16.1 T 13 -134.5532131 -0.163503E-07 0.275E-04 0.18 38.4 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.052 sec * total energy : -132.5922971 Eh change -0.2722060E-03 Eh gradient norm : 0.0033928 Eh/α predicted -0.2254610E-03 ( -17.17%) displ. norm : 0.7672526 α lambda -0.3728506E-03 maximum displ.: 0.3161972 α in ANC's #10, #1, #2, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -134.5499128 -0.134550E+03 0.150E-01 0.12 0.0 T 2 -134.5466101 0.330269E-02 0.311E-01 0.36 1.0 T 3 -134.5505064 -0.389630E-02 0.848E-02 0.21 1.0 T 4 -134.5500684 0.437995E-03 0.151E-01 0.13 1.0 T 5 -134.5503939 -0.325452E-03 0.741E-02 0.13 1.0 T 6 -134.5508036 -0.409733E-03 0.191E-02 0.17 1.0 T 7 -134.5508201 -0.165369E-04 0.112E-02 0.17 1.0 T 8 -134.5508242 -0.404546E-05 0.441E-03 0.16 2.4 T 9 -134.5508251 -0.963838E-06 0.292E-03 0.16 3.6 T 10 -134.5508251 0.726548E-07 0.179E-03 0.16 5.9 T 11 -134.5508252 -0.919249E-07 0.948E-04 0.16 11.1 T 12 -134.5508252 -0.256927E-07 0.452E-04 0.16 23.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.052 sec * total energy : -132.5926018 Eh change -0.3047210E-03 Eh gradient norm : 0.0044900 Eh/α predicted -0.2961662E-03 ( -2.81%) displ. norm : 0.6274869 α lambda -0.2434222E-03 maximum displ.: 0.2479478 α in ANC's #10, #1, #2, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -134.5462289 -0.134546E+03 0.134E-01 0.12 0.0 T 2 -134.5427116 0.351729E-02 0.308E-01 0.33 1.0 T 3 -134.5467067 -0.399516E-02 0.800E-02 0.19 1.0 T 4 -134.5467681 -0.613540E-04 0.959E-02 0.14 1.0 T 5 -134.5467286 0.395112E-04 0.597E-02 0.13 1.0 T 6 -134.5469610 -0.232386E-03 0.140E-02 0.16 1.0 T 7 -134.5469714 -0.104693E-04 0.553E-03 0.15 1.9 T 8 -134.5469704 0.984737E-06 0.492E-03 0.16 2.1 T 9 -134.5469718 -0.139388E-05 0.272E-03 0.15 3.9 T 10 -134.5469719 -0.441560E-07 0.194E-03 0.15 5.4 T 11 -134.5469720 -0.126751E-06 0.551E-04 0.15 19.1 T 12 -134.5469720 0.185800E-07 0.630E-04 0.15 16.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.052 sec * total energy : -132.5927582 Eh change -0.1563354E-03 Eh gradient norm : 0.0057455 Eh/α predicted -0.1696308E-03 ( 8.50%) displ. norm : 0.3156013 α lambda -0.2214309E-03 maximum displ.: 0.1492341 α in ANC's #8, #3, #7, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -134.5523568 -0.134552E+03 0.714E-02 0.14 0.0 T 2 -134.5519723 0.384525E-03 0.114E-01 0.19 1.0 T 3 -134.5521605 -0.188130E-03 0.789E-02 0.13 1.0 T 4 -134.5523640 -0.203529E-03 0.482E-02 0.16 1.0 T 5 -134.5523985 -0.345471E-04 0.246E-02 0.15 1.0 T 6 -134.5523983 0.234701E-06 0.138E-02 0.15 1.0 T 7 -134.5524053 -0.696387E-05 0.176E-03 0.15 6.0 T 8 -134.5524053 -0.631013E-08 0.155E-03 0.15 6.8 T 9 -134.5524053 -0.508535E-07 0.462E-04 0.15 22.8 T 10 -134.5524053 0.163618E-08 0.312E-04 0.15 33.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.052 sec * total energy : -132.5928312 Eh change -0.7304334E-04 Eh gradient norm : 0.0041627 Eh/α predicted -0.1217463E-03 ( 66.68%) displ. norm : 0.3301781 α lambda -0.2271515E-03 maximum displ.: 0.1748050 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -134.5514513 -0.134551E+03 0.414E-02 0.14 0.0 T 2 -134.5509291 0.522189E-03 0.113E-01 0.19 1.0 T 3 -134.5514965 -0.567346E-03 0.191E-02 0.15 1.0 T 4 -134.5514335 0.629752E-04 0.341E-02 0.14 1.0 T 5 -134.5514977 -0.642036E-04 0.109E-02 0.15 1.0 T 6 -134.5514984 -0.708196E-06 0.514E-03 0.15 2.1 T 7 -134.5514988 -0.338071E-06 0.941E-04 0.15 11.2 T 8 -134.5514988 -0.662575E-08 0.742E-04 0.15 14.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.052 sec * total energy : -132.5929977 Eh change -0.1664674E-03 Eh gradient norm : 0.0028827 Eh/α predicted -0.1259637E-03 ( -24.33%) displ. norm : 0.2859558 α lambda -0.1836570E-03 maximum displ.: 0.1140646 α in ANC's #7, #1, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -134.5523204 -0.134552E+03 0.478E-02 0.14 0.0 T 2 -134.5518725 0.447980E-03 0.129E-01 0.19 1.0 T 3 -134.5523433 -0.470841E-03 0.292E-02 0.15 1.0 T 4 -134.5523477 -0.436968E-05 0.237E-02 0.15 1.0 T 5 -134.5523287 0.189356E-04 0.200E-02 0.14 1.0 T 6 -134.5523533 -0.245276E-04 0.866E-03 0.15 1.2 T 7 -134.5523581 -0.485930E-05 0.167E-03 0.15 6.3 T 8 -134.5523581 -0.138548E-07 0.819E-04 0.15 12.9 T 9 -134.5523581 0.488748E-08 0.618E-04 0.15 17.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.5931250 Eh change -0.1273625E-03 Eh gradient norm : 0.0029042 Eh/α predicted -0.9933870E-04 ( -22.00%) displ. norm : 0.2923541 α lambda -0.1158885E-03 maximum displ.: 0.1451059 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -134.5518723 -0.134552E+03 0.492E-02 0.13 0.0 T 2 -134.5508717 0.100067E-02 0.163E-01 0.21 1.0 T 3 -134.5519264 -0.105471E-02 0.302E-02 0.16 1.0 T 4 -134.5519306 -0.419101E-05 0.357E-02 0.14 1.0 T 5 -134.5518467 0.838709E-04 0.413E-02 0.13 1.0 T 6 -134.5519541 -0.107374E-03 0.770E-03 0.15 1.4 T 7 -134.5519576 -0.354970E-05 0.234E-03 0.15 4.5 T 8 -134.5519577 -0.760032E-07 0.103E-03 0.15 10.2 T 9 -134.5519577 -0.173622E-07 0.576E-04 0.15 18.3 T 10 -134.5519577 -0.114510E-07 0.317E-04 0.15 33.2 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.052 sec * total energy : -132.5932167 Eh change -0.9165656E-04 Eh gradient norm : 0.0030932 Eh/α predicted -0.6289762E-04 ( -31.38%) displ. norm : 0.3331616 α lambda -0.1523341E-03 maximum displ.: 0.1616902 α in ANC's #1, #9, #6, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -134.5525993 -0.134553E+03 0.527E-02 0.13 0.0 T 2 -134.5519120 0.687315E-03 0.147E-01 0.19 1.0 T 3 -134.5526456 -0.733596E-03 0.289E-02 0.15 1.0 T 4 -134.5526445 0.114303E-05 0.372E-02 0.14 1.0 T 5 -134.5525628 0.817141E-04 0.383E-02 0.13 1.0 T 6 -134.5526462 -0.834641E-04 0.882E-03 0.15 1.2 T 7 -134.5526512 -0.501840E-05 0.160E-03 0.14 6.6 T 8 -134.5526512 0.883617E-08 0.119E-03 0.14 8.8 T 9 -134.5526513 -0.394093E-07 0.649E-04 0.14 16.2 T 10 -134.5526513 0.140537E-08 0.353E-04 0.14 29.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5933349 Eh change -0.1182284E-03 Eh gradient norm : 0.0029699 Eh/α predicted -0.8462357E-04 ( -28.42%) displ. norm : 0.4354061 α lambda -0.1638256E-03 maximum displ.: 0.2189706 α in ANC's #1, #9, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -134.5517636 -0.134552E+03 0.721E-02 0.12 0.0 T 2 -134.5500378 0.172582E-02 0.211E-01 0.22 1.0 T 3 -134.5518489 -0.181110E-02 0.456E-02 0.15 1.0 T 4 -134.5517453 0.103591E-03 0.737E-02 0.12 1.0 T 5 -134.5516238 0.121443E-03 0.656E-02 0.12 1.0 T 6 -134.5518930 -0.269147E-03 0.201E-02 0.15 1.0 T 7 -134.5519169 -0.238805E-04 0.443E-03 0.14 2.4 T 8 -134.5519170 -0.184557E-06 0.361E-03 0.14 2.9 T 9 -134.5519176 -0.596993E-06 0.147E-03 0.14 7.2 T 10 -134.5519178 -0.122180E-06 0.465E-04 0.14 22.7 T 11 -134.5519178 -0.132061E-08 0.241E-04 0.14 43.8 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.052 sec * total energy : -132.5934653 Eh change -0.1303249E-03 Eh gradient norm : 0.0030958 Eh/α predicted -0.9744496E-04 ( -25.23%) displ. norm : 0.4128870 α lambda -0.1693767E-03 maximum displ.: 0.1986237 α in ANC's #1, #9, #4, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -134.5525831 -0.134553E+03 0.590E-02 0.13 0.0 T 2 -134.5521251 0.458031E-03 0.119E-01 0.17 1.0 T 3 -134.5525650 -0.439947E-03 0.477E-02 0.13 1.0 T 4 -134.5525941 -0.291010E-04 0.528E-02 0.14 1.0 T 5 -134.5525321 0.620082E-04 0.354E-02 0.13 1.0 T 6 -134.5526086 -0.764629E-04 0.868E-03 0.14 1.2 T 7 -134.5526134 -0.481526E-05 0.195E-03 0.14 5.4 T 8 -134.5526135 -0.123985E-06 0.800E-04 0.14 13.2 T 9 -134.5526135 -0.291820E-08 0.672E-04 0.14 15.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.052 sec * total energy : -132.5935956 Eh change -0.1303232E-03 Eh gradient norm : 0.0035948 Eh/α predicted -0.9912786E-04 ( -23.94%) displ. norm : 0.4550050 α lambda -0.1583649E-03 maximum displ.: 0.2243322 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -134.5515884 -0.134552E+03 0.697E-02 0.12 0.0 T 2 -134.5500492 0.153917E-02 0.187E-01 0.20 1.0 T 3 -134.5516749 -0.162572E-02 0.374E-02 0.14 1.0 T 4 -134.5511619 0.513034E-03 0.101E-01 0.11 1.0 T 5 -134.5516214 -0.459491E-03 0.366E-02 0.13 1.0 T 6 -134.5516893 -0.678998E-04 0.917E-03 0.14 1.1 T 7 -134.5516946 -0.529493E-05 0.415E-03 0.13 2.5 T 8 -134.5516940 0.550069E-06 0.442E-03 0.14 2.4 T 9 -134.5516953 -0.127721E-05 0.731E-04 0.14 14.4 T 10 -134.5516953 -0.203240E-07 0.538E-04 0.14 19.6 T 11 -134.5516953 -0.165784E-08 0.297E-04 0.14 35.5 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.052 sec * total energy : -132.5937175 Eh change -0.1219394E-03 Eh gradient norm : 0.0035136 Eh/α predicted -0.9558091E-04 ( -21.62%) displ. norm : 0.4024492 α lambda -0.1455050E-03 maximum displ.: 0.1924465 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -134.5519302 -0.134552E+03 0.582E-02 0.13 0.0 T 2 -134.5517022 0.228053E-03 0.922E-02 0.15 1.0 T 3 -134.5517330 -0.308760E-04 0.782E-02 0.12 1.0 T 4 -134.5518788 -0.145762E-03 0.561E-02 0.14 1.0 T 5 -134.5519031 -0.243214E-04 0.239E-02 0.13 1.0 T 6 -134.5519403 -0.371635E-04 0.860E-03 0.14 1.2 T 7 -134.5519455 -0.520128E-05 0.148E-03 0.13 7.1 T 8 -134.5519455 -0.428769E-07 0.685E-04 0.13 15.4 T 9 -134.5519455 0.668879E-08 0.869E-04 0.13 12.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.5938282 Eh change -0.1107161E-03 Eh gradient norm : 0.0034081 Eh/α predicted -0.8453637E-04 ( -23.65%) displ. norm : 0.4088833 α lambda -0.1345788E-03 maximum displ.: 0.1998112 α in ANC's #1, #4, #3, ... * RMSD in coord.: 0.8245502 α energy gain -0.2527435E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9286995323275059E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010095 0.010242 0.010329 0.010411 0.010483 0.010711 0.011123 0.011257 0.011495 0.011750 0.011847 Highest eigenvalues 2.116427 2.143161 2.154569 2.231895 2.247809 2.253214 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -134.5515299 -0.134552E+03 0.576E-02 0.13 0.0 T 2 -134.5510969 0.432995E-03 0.104E-01 0.16 1.0 T 3 -134.5514012 -0.304226E-03 0.691E-02 0.12 1.0 T 4 -134.5515188 -0.117648E-03 0.448E-02 0.13 1.0 T 5 -134.5515501 -0.312669E-04 0.535E-03 0.13 2.0 T 6 -134.5515490 0.111807E-05 0.559E-03 0.13 1.9 T 7 -134.5515509 -0.199107E-05 0.127E-03 0.13 8.3 T 8 -134.5515510 -0.361296E-07 0.625E-04 0.13 16.9 T 9 -134.5515510 0.315486E-07 0.880E-04 0.13 12.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.5939314 Eh change -0.1031946E-03 Eh gradient norm : 0.0031155 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0561138 α lambda -0.9933419E-05 maximum displ.: 0.0273532 α in ANC's #3, #8, #10, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -134.5526006 -0.134553E+03 0.121E-02 0.13 0.0 T 2 -134.5525688 0.318534E-04 0.260E-02 0.13 1.0 T 3 -134.5525969 -0.280814E-04 0.150E-02 0.14 1.0 T 4 -134.5526017 -0.480482E-05 0.824E-03 0.13 1.3 T 5 -134.5526015 0.120195E-06 0.285E-03 0.13 3.7 T 6 -134.5526018 -0.276796E-06 0.180E-03 0.13 5.9 T 7 -134.5526020 -0.169992E-06 0.332E-04 0.13 31.7 T 8 -134.5526020 0.225390E-08 0.300E-04 0.13 35.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.052 sec * total energy : -132.5939803 Eh change -0.4886113E-04 Eh gradient norm : 0.0012160 Eh/α predicted -0.3037226E-04 ( -37.84%) displ. norm : 0.2170380 α lambda -0.9276581E-04 maximum displ.: 0.1134405 α in ANC's #3, #8, #10, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -134.5541298 -0.134554E+03 0.422E-02 0.14 0.0 T 2 -134.5530445 0.108526E-02 0.150E-01 0.10 1.0 T 3 -134.5541517 -0.110715E-02 0.298E-02 0.14 1.0 T 4 -134.5541104 0.412238E-04 0.383E-02 0.14 1.0 T 5 -134.5541426 -0.321659E-04 0.153E-02 0.14 1.0 T 6 -134.5541526 -0.100492E-04 0.638E-03 0.14 1.7 T 7 -134.5541544 -0.179702E-05 0.202E-03 0.13 5.2 T 8 -134.5541546 -0.138077E-06 0.701E-04 0.13 15.0 T 9 -134.5541546 0.104945E-07 0.660E-04 0.13 16.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.052 sec * total energy : -132.5940524 Eh change -0.7215013E-04 Eh gradient norm : 0.0034097 Eh/α predicted -0.4735474E-04 ( -34.37%) displ. norm : 0.0700247 α lambda -0.3499680E-04 maximum displ.: 0.0434979 α in ANC's #3, #8, #14, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -134.5539030 -0.134554E+03 0.139E-02 0.14 0.0 T 2 -134.5538104 0.925864E-04 0.477E-02 0.12 1.0 T 3 -134.5539053 -0.948677E-04 0.827E-03 0.14 1.3 T 4 -134.5539051 0.248750E-06 0.112E-02 0.14 1.0 T 5 -134.5539022 0.284409E-05 0.783E-03 0.14 1.3 T 6 -134.5539057 -0.344930E-05 0.674E-04 0.13 15.6 T 7 -134.5539057 -0.129669E-07 0.306E-04 0.13 34.5 T 8 -134.5539057 -0.180285E-08 0.161E-04 0.13 65.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.052 sec * total energy : -132.5940842 Eh change -0.3179172E-04 Eh gradient norm : 0.0025313 Eh/α predicted -0.1758446E-04 ( -44.69%) displ. norm : 0.1985947 α lambda -0.9306859E-04 maximum displ.: 0.1206358 α in ANC's #3, #14, #8, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -134.5529592 -0.134553E+03 0.378E-02 0.14 0.0 T 2 -134.5523888 0.570394E-03 0.115E-01 0.11 1.0 T 3 -134.5529668 -0.577976E-03 0.264E-02 0.14 1.0 T 4 -134.5529595 0.728455E-05 0.324E-02 0.14 1.0 T 5 -134.5529548 0.469312E-05 0.188E-02 0.14 1.0 T 6 -134.5529739 -0.190729E-04 0.174E-03 0.14 6.1 T 7 -134.5529738 0.597831E-07 0.130E-03 0.14 8.1 T 8 -134.5529739 -0.872386E-07 0.475E-04 0.14 22.2 T 9 -134.5529739 -0.480168E-08 0.427E-04 0.14 24.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.5941530 Eh change -0.6880291E-04 Eh gradient norm : 0.0009964 Eh/α predicted -0.4837727E-04 ( -29.69%) displ. norm : 0.2881614 α lambda -0.5178430E-04 maximum displ.: 0.1822262 α in ANC's #3, #1, #14, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -134.5518044 -0.134552E+03 0.526E-02 0.14 0.0 T 2 -134.5506657 0.113870E-02 0.155E-01 0.11 1.0 T 3 -134.5518205 -0.115475E-02 0.374E-02 0.14 1.0 T 4 -134.5517110 0.109445E-03 0.532E-02 0.15 1.0 T 5 -134.5518082 -0.971550E-04 0.240E-02 0.14 1.0 T 6 -134.5518261 -0.178889E-04 0.107E-02 0.14 1.0 T 7 -134.5518313 -0.527636E-05 0.191E-03 0.14 5.5 T 8 -134.5518313 0.715798E-08 0.118E-03 0.14 8.9 T 9 -134.5518314 -0.536149E-07 0.670E-04 0.14 15.7 T 10 -134.5518314 -0.138653E-07 0.391E-04 0.14 26.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5942035 Eh change -0.5045449E-04 Eh gradient norm : 0.0026794 Eh/α predicted -0.2685264E-04 ( -46.78%) displ. norm : 0.0913771 α lambda -0.2849248E-04 maximum displ.: 0.0621631 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -134.5522936 -0.134552E+03 0.153E-02 0.14 0.0 T 2 -134.5522423 0.512829E-04 0.305E-02 0.13 1.0 T 3 -134.5522877 -0.454153E-04 0.189E-02 0.14 1.0 T 4 -134.5522881 -0.352176E-06 0.132E-02 0.14 1.0 T 5 -134.5522944 -0.630051E-05 0.484E-03 0.14 2.2 T 6 -134.5522955 -0.111492E-05 0.128E-03 0.14 8.2 T 7 -134.5522955 -0.557490E-07 0.406E-04 0.14 26.0 T 8 -134.5522955 -0.138581E-08 0.241E-04 0.14 43.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.052 sec * total energy : -132.5942301 Eh change -0.2658743E-04 Eh gradient norm : 0.0021571 Eh/α predicted -0.1436895E-04 ( -45.96%) displ. norm : 0.1613555 α lambda -0.6407365E-04 maximum displ.: 0.1082029 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -134.5533723 -0.134553E+03 0.268E-02 0.14 0.0 T 2 -134.5533544 0.178887E-04 0.338E-02 0.13 1.0 T 3 -134.5533371 0.173254E-04 0.291E-02 0.14 1.0 T 4 -134.5533437 -0.656275E-05 0.337E-02 0.13 1.0 T 5 -134.5533732 -0.295506E-04 0.630E-03 0.14 1.7 T 6 -134.5533751 -0.193423E-05 0.182E-03 0.14 5.8 T 7 -134.5533752 -0.881618E-07 0.765E-04 0.14 13.8 T 8 -134.5533752 -0.566362E-08 0.362E-04 0.14 29.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.052 sec * total energy : -132.5942842 Eh change -0.5413644E-04 Eh gradient norm : 0.0007460 Eh/α predicted -0.3287346E-04 ( -39.28%) displ. norm : 0.3661884 α lambda -0.7210656E-04 maximum displ.: 0.2445028 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -134.5540422 -0.134554E+03 0.589E-02 0.14 0.0 T 2 -134.5540247 0.174566E-04 0.733E-02 0.14 1.0 T 3 -134.5540410 -0.162849E-04 0.327E-02 0.14 1.0 T 4 -134.5534841 0.556918E-03 0.112E-01 0.11 1.0 T 5 -134.5540423 -0.558175E-03 0.137E-02 0.14 1.0 T 6 -134.5540504 -0.810049E-05 0.468E-03 0.14 2.3 T 7 -134.5540513 -0.917727E-06 0.160E-03 0.14 6.6 T 8 -134.5540513 -0.225733E-07 0.745E-04 0.14 14.1 T 9 -134.5540513 0.793858E-08 0.577E-04 0.14 18.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.052 sec * total energy : -132.5943629 Eh change -0.7868986E-04 Eh gradient norm : 0.0024218 Eh/α predicted -0.3820497E-04 ( -51.45%) displ. norm : 0.1848544 α lambda -0.4261641E-04 maximum displ.: 0.1243867 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -134.5539301 -0.134554E+03 0.279E-02 0.14 0.0 T 2 -134.5539272 0.289664E-05 0.272E-02 0.14 1.0 T 3 -134.5539215 0.569040E-05 0.206E-02 0.14 1.0 T 4 -134.5537577 0.163762E-03 0.644E-02 0.12 1.0 T 5 -134.5539305 -0.172758E-03 0.404E-03 0.14 2.6 T 6 -134.5539311 -0.573588E-06 0.174E-03 0.14 6.0 T 7 -134.5539312 -0.104887E-06 0.515E-04 0.14 20.5 T 8 -134.5539312 -0.365742E-08 0.362E-04 0.14 29.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.052 sec * total energy : -132.5944031 Eh change -0.4019358E-04 Eh gradient norm : 0.0023484 Eh/α predicted -0.2203669E-04 ( -45.17%) displ. norm : 0.2391498 α lambda -0.6510083E-04 maximum displ.: 0.1578566 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -134.5536332 -0.134554E+03 0.355E-02 0.14 0.0 T 2 -134.5536197 0.135069E-04 0.416E-02 0.14 1.0 T 3 -134.5535893 0.304150E-04 0.409E-02 0.13 1.0 T 4 -134.5534720 0.117226E-03 0.592E-02 0.15 1.0 T 5 -134.5536344 -0.162387E-03 0.365E-03 0.14 2.9 T 6 -134.5536347 -0.304054E-06 0.158E-03 0.14 6.7 T 7 -134.5536348 -0.469635E-07 0.538E-04 0.14 19.6 T 8 -134.5536348 0.388644E-08 0.601E-04 0.14 17.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.052 sec * total energy : -132.5944637 Eh change -0.6062029E-04 Eh gradient norm : 0.0014669 Eh/α predicted -0.3441294E-04 ( -43.23%) displ. norm : 0.5647105 α lambda -0.9965365E-04 maximum displ.: 0.3680229 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -134.5522176 -0.134552E+03 0.825E-02 0.13 0.0 T 2 -134.5521388 0.788067E-04 0.952E-02 0.15 1.0 T 3 -134.5518942 0.244572E-03 0.105E-01 0.12 1.0 T 4 -134.5515660 0.328223E-03 0.125E-01 0.17 1.0 T 5 -134.5522091 -0.643157E-03 0.197E-02 0.14 1.0 T 6 -134.5522243 -0.151908E-04 0.668E-03 0.14 1.6 T 7 -134.5522263 -0.194204E-05 0.141E-03 0.14 7.5 T 8 -134.5522261 0.161916E-06 0.203E-03 0.14 5.2 T 9 -134.5522263 -0.238988E-06 0.617E-04 0.14 17.1 T 10 -134.5522263 -0.614375E-08 0.490E-04 0.14 21.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5945881 Eh change -0.1244352E-03 Eh gradient norm : 0.0018481 Eh/α predicted -0.5688983E-04 ( -54.28%) displ. norm : 0.6390588 α lambda -0.9359152E-04 maximum displ.: 0.4148652 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -134.5507146 -0.134551E+03 0.932E-02 0.13 0.0 T 2 -134.5504528 0.261816E-03 0.136E-01 0.15 1.0 T 3 -134.5502273 0.225529E-03 0.121E-01 0.11 1.0 T 4 -134.5501124 0.114884E-03 0.124E-01 0.17 1.0 T 5 -134.5507146 -0.602154E-03 0.203E-02 0.14 1.0 T 6 -134.5507306 -0.159866E-04 0.690E-03 0.14 1.5 T 7 -134.5507324 -0.187393E-05 0.127E-03 0.13 8.3 T 8 -134.5507320 0.419547E-06 0.274E-03 0.14 3.8 T 9 -134.5507325 -0.443052E-06 0.699E-04 0.13 15.1 T 10 -134.5507325 -0.202650E-08 0.725E-04 0.13 14.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.5947014 Eh change -0.1132944E-03 Eh gradient norm : 0.0037375 Eh/α predicted -0.5529309E-04 ( -51.20%) displ. norm : 0.4620147 α lambda -0.1012133E-03 maximum displ.: 0.3005203 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -134.5506822 -0.134551E+03 0.640E-02 0.13 0.0 T 2 -134.5506385 0.437441E-04 0.811E-02 0.14 1.0 T 3 -134.5505529 0.855124E-04 0.694E-02 0.12 1.0 T 4 -134.5502558 0.297124E-03 0.102E-01 0.16 1.0 T 5 -134.5506846 -0.428799E-03 0.109E-02 0.14 1.0 T 6 -134.5506883 -0.369909E-05 0.237E-03 0.13 4.4 T 7 -134.5506884 -0.359764E-07 0.941E-04 0.13 11.2 T 8 -134.5506883 0.986620E-07 0.146E-03 0.13 7.2 T 9 -134.5506883 -0.902276E-07 0.784E-04 0.13 13.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.5947893 Eh change -0.8786154E-04 Eh gradient norm : 0.0043157 Eh/α predicted -0.6140938E-04 ( -30.11%) displ. norm : 0.5765884 α lambda -0.1486306E-03 maximum displ.: 0.3736624 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -134.5512613 -0.134551E+03 0.810E-02 0.13 0.0 T 2 -134.5510039 0.257466E-03 0.134E-01 0.15 1.0 T 3 -134.5509161 0.877646E-04 0.102E-01 0.12 1.0 T 4 -134.5508990 0.170882E-04 0.989E-02 0.15 1.0 T 5 -134.5512765 -0.377467E-03 0.109E-02 0.13 1.0 T 6 -134.5512795 -0.303922E-05 0.379E-03 0.13 2.8 T 7 -134.5512797 -0.132862E-06 0.139E-03 0.13 7.6 T 8 -134.5512796 0.847760E-07 0.167E-03 0.13 6.3 T 9 -134.5512797 -0.117817E-06 0.523E-04 0.13 20.2 T 10 -134.5512797 0.533490E-08 0.557E-04 0.13 18.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5949128 Eh change -0.1234652E-03 Eh gradient norm : 0.0040506 Eh/α predicted -0.9902283E-04 ( -19.80%) displ. norm : 0.5144706 α lambda -0.1545581E-03 maximum displ.: 0.3294392 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -134.5529991 -0.134553E+03 0.691E-02 0.13 0.0 T 2 -134.5529752 0.239446E-04 0.850E-02 0.14 1.0 T 3 -134.5529656 0.959454E-05 0.527E-02 0.12 1.0 T 4 -134.5523724 0.593203E-03 0.126E-01 0.16 1.0 T 5 -134.5530058 -0.633440E-03 0.155E-02 0.13 1.0 T 6 -134.5530102 -0.437962E-05 0.318E-03 0.13 3.3 T 7 -134.5530103 -0.929621E-07 0.141E-03 0.13 7.4 T 8 -134.5530103 0.634259E-08 0.126E-03 0.13 8.4 T 9 -134.5530104 -0.682881E-07 0.745E-04 0.13 14.2 T 10 -134.5530104 -0.159079E-07 0.300E-04 0.13 35.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5950353 Eh change -0.1225345E-03 Eh gradient norm : 0.0026091 Eh/α predicted -0.9774115E-04 ( -20.23%) displ. norm : 0.5341659 α lambda -0.1194581E-03 maximum displ.: 0.3472326 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -134.5521204 -0.134552E+03 0.744E-02 0.13 0.0 T 2 -134.5520337 0.866797E-04 0.101E-01 0.14 1.0 T 3 -134.5518824 0.151278E-03 0.904E-02 0.11 1.0 T 4 -134.5515563 0.326086E-03 0.118E-01 0.16 1.0 T 5 -134.5520975 -0.541162E-03 0.276E-02 0.14 1.0 T 6 -134.5521316 -0.341237E-04 0.507E-03 0.13 2.1 T 7 -134.5521322 -0.600110E-06 0.126E-03 0.13 8.4 T 8 -134.5521321 0.114256E-06 0.178E-03 0.13 5.9 T 9 -134.5521322 -0.146493E-06 0.528E-04 0.13 20.0 T 10 -134.5521322 0.367359E-08 0.358E-04 0.13 29.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5951256 Eh change -0.9032999E-04 Eh gradient norm : 0.0018287 Eh/α predicted -0.7677235E-04 ( -15.01%) displ. norm : 0.5636853 α lambda -0.8543122E-04 maximum displ.: 0.3582606 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -134.5550983 -0.134555E+03 0.755E-02 0.12 0.0 T 2 -134.5549793 0.119069E-03 0.104E-01 0.14 1.0 T 3 -134.5549454 0.339203E-04 0.782E-02 0.11 1.0 T 4 -134.5542965 0.648848E-03 0.142E-01 0.16 1.0 T 5 -134.5549925 -0.695980E-03 0.508E-02 0.14 1.0 T 6 -134.5551244 -0.131920E-03 0.742E-03 0.13 1.4 T 7 -134.5551255 -0.105591E-05 0.174E-03 0.13 6.0 T 8 -134.5551253 0.166655E-06 0.238E-03 0.13 4.4 T 9 -134.5551255 -0.226636E-06 0.667E-04 0.13 15.8 T 10 -134.5551255 -0.752550E-08 0.393E-04 0.13 26.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.5951870 Eh change -0.6136524E-04 Eh gradient norm : 0.0026300 Eh/α predicted -0.4875200E-04 ( -20.55%) displ. norm : 0.4491059 α lambda -0.6458969E-04 maximum displ.: 0.3068739 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -134.5502838 -0.134550E+03 0.681E-02 0.12 0.0 T 2 -134.5500171 0.266696E-03 0.127E-01 0.14 1.0 T 3 -134.5499698 0.472562E-04 0.951E-02 0.11 1.0 T 4 -134.5498125 0.157357E-03 0.945E-02 0.15 1.0 T 5 -134.5502934 -0.480963E-03 0.173E-02 0.12 1.0 T 6 -134.5502950 -0.156717E-05 0.922E-03 0.13 1.1 T 7 -134.5502971 -0.215098E-05 0.390E-03 0.13 2.7 T 8 -134.5502978 -0.677482E-06 0.165E-03 0.13 6.4 T 9 -134.5502979 -0.100779E-06 0.523E-04 0.13 20.2 T 10 -134.5502979 0.169714E-07 0.768E-04 0.13 13.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.5952143 Eh change -0.2727635E-04 Eh gradient norm : 0.0027560 Eh/α predicted -0.3880896E-04 ( 42.28%) displ. norm : 0.0543223 α lambda -0.3963881E-04 maximum displ.: 0.0178455 α in ANC's #12, #6, #19, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -134.5521309 -0.134552E+03 0.165E-02 0.12 0.0 T 2 -134.5521039 0.269589E-04 0.365E-02 0.13 1.0 T 3 -134.5521085 -0.453948E-05 0.257E-02 0.12 1.0 T 4 -134.5521314 -0.229149E-04 0.954E-03 0.13 1.1 T 5 -134.5521306 0.795260E-06 0.879E-03 0.13 1.2 T 6 -134.5521333 -0.266518E-05 0.245E-03 0.13 4.3 T 7 -134.5521334 -0.119886E-06 0.579E-04 0.13 18.2 T 8 -134.5521334 0.766292E-08 0.546E-04 0.13 19.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.052 sec * total energy : -132.5952467 Eh change -0.3245690E-04 Eh gradient norm : 0.0015321 Eh/α predicted -0.1987881E-04 ( -38.75%) displ. norm : 0.3592534 α lambda -0.7513354E-04 maximum displ.: 0.2387558 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -134.5549338 -0.134555E+03 0.856E-02 0.12 0.0 T 2 -134.5536463 0.128752E-02 0.246E-01 0.17 1.0 T 3 -134.5545006 -0.854384E-03 0.117E-01 0.11 1.0 T 4 -134.5549465 -0.445888E-03 0.429E-02 0.13 1.0 T 5 -134.5550002 -0.536649E-04 0.135E-02 0.12 1.0 T 6 -134.5549875 0.126952E-04 0.177E-02 0.13 1.0 T 7 -134.5550051 -0.175706E-04 0.337E-03 0.12 3.1 T 8 -134.5550051 0.206536E-07 0.298E-03 0.12 3.5 T 9 -134.5550055 -0.460972E-06 0.941E-04 0.12 11.2 T 10 -134.5550055 -0.148328E-07 0.718E-04 0.12 14.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5952992 Eh change -0.5248008E-04 Eh gradient norm : 0.0027459 Eh/α predicted -0.3972583E-04 ( -24.30%) displ. norm : 0.1492077 α lambda -0.2319002E-04 maximum displ.: 0.1089630 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -134.5542383 -0.134554E+03 0.227E-02 0.12 0.0 T 2 -134.5541884 0.498634E-04 0.513E-02 0.13 1.0 T 3 -134.5541921 -0.366720E-05 0.351E-02 0.12 1.0 T 4 -134.5542143 -0.222114E-04 0.245E-02 0.13 1.0 T 5 -134.5542350 -0.207232E-04 0.104E-02 0.12 1.0 T 6 -134.5542404 -0.538391E-05 0.154E-03 0.12 6.9 T 7 -134.5542405 -0.433603E-07 0.614E-04 0.12 17.2 T 8 -134.5542405 -0.731168E-08 0.442E-04 0.12 23.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.052 sec * total energy : -132.5953189 Eh change -0.1970056E-04 Eh gradient norm : 0.0020803 Eh/α predicted -0.1185600E-04 ( -39.82%) displ. norm : 0.2164185 α lambda -0.4962960E-04 maximum displ.: 0.1598401 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -134.5532397 -0.134553E+03 0.358E-02 0.12 0.0 T 2 -134.5530402 0.199526E-03 0.965E-02 0.14 1.0 T 3 -134.5531213 -0.811434E-04 0.562E-02 0.11 1.0 T 4 -134.5532161 -0.948334E-04 0.279E-02 0.13 1.0 T 5 -134.5532360 -0.198410E-04 0.149E-02 0.12 1.0 T 6 -134.5532475 -0.115131E-04 0.251E-03 0.12 4.2 T 7 -134.5532478 -0.310690E-06 0.140E-03 0.12 7.5 T 8 -134.5532479 -0.970875E-07 0.894E-04 0.12 11.8 T 9 -134.5532479 -0.210927E-07 0.227E-04 0.12 46.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.5953555 Eh change -0.3657996E-04 Eh gradient norm : 0.0012008 Eh/α predicted -0.2597982E-04 ( -28.98%) displ. norm : 0.2753132 α lambda -0.3112445E-04 maximum displ.: 0.2076460 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -134.5527086 -0.134553E+03 0.619E-02 0.11 0.0 T 2 -134.5514166 0.129196E-02 0.225E-01 0.16 1.0 T 3 -134.5525515 -0.113491E-02 0.738E-02 0.11 1.0 T 4 -134.5527174 -0.165923E-03 0.317E-02 0.12 1.0 T 5 -134.5527266 -0.919237E-05 0.206E-02 0.12 1.0 T 6 -134.5527473 -0.206498E-04 0.105E-02 0.12 1.0 T 7 -134.5527524 -0.513753E-05 0.672E-03 0.12 1.6 T 8 -134.5527551 -0.266512E-05 0.968E-04 0.12 10.9 T 9 -134.5527551 0.844378E-08 0.562E-04 0.12 18.8 T 10 -134.5527551 -0.244129E-07 0.277E-04 0.12 38.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.5953901 Eh change -0.3457039E-04 Eh gradient norm : 0.0022917 Eh/α predicted -0.1608930E-04 ( -53.46%) displ. norm : 0.1728136 α lambda -0.2945186E-04 maximum displ.: 0.1326934 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -134.5528261 -0.134553E+03 0.401E-02 0.11 0.0 T 2 -134.5521285 0.697606E-03 0.161E-01 0.14 1.0 T 3 -134.5527490 -0.620503E-03 0.496E-02 0.11 1.0 T 4 -134.5528247 -0.757779E-04 0.226E-02 0.12 1.0 T 5 -134.5528342 -0.945756E-05 0.105E-02 0.12 1.0 T 6 -134.5528413 -0.708462E-05 0.631E-03 0.12 1.7 T 7 -134.5528435 -0.218417E-05 0.471E-03 0.12 2.2 T 8 -134.5528448 -0.129334E-05 0.475E-04 0.12 22.2 T 9 -134.5528448 0.767233E-08 0.479E-04 0.12 22.0 T 10 -134.5528448 -0.981774E-08 0.233E-04 0.12 45.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5954168 Eh change -0.2676402E-04 Eh gradient norm : 0.0020280 Eh/α predicted -0.1517014E-04 ( -43.32%) displ. norm : 0.2473341 α lambda -0.4808298E-04 maximum displ.: 0.1893481 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -134.5534558 -0.134553E+03 0.626E-02 0.11 0.0 T 2 -134.5516422 0.181358E-02 0.260E-01 0.16 1.0 T 3 -134.5533691 -0.172688E-02 0.632E-02 0.11 1.0 T 4 -134.5534636 -0.944862E-04 0.343E-02 0.12 1.0 T 5 -134.5534757 -0.121103E-04 0.198E-02 0.11 1.0 T 6 -134.5534955 -0.198080E-04 0.117E-02 0.11 1.0 T 7 -134.5535029 -0.738708E-05 0.958E-03 0.12 1.1 T 8 -134.5535082 -0.530053E-05 0.872E-04 0.12 12.1 T 9 -134.5535082 -0.228059E-08 0.709E-04 0.11 14.9 T 10 -134.5535082 -0.165201E-07 0.510E-04 0.11 20.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.5954596 Eh change -0.4280740E-04 Eh gradient norm : 0.0014040 Eh/α predicted -0.2551716E-04 ( -40.39%) displ. norm : 0.6240208 α lambda -0.7264506E-04 maximum displ.: 0.4825516 α in ANC's #3, #6, #2, ... * RMSD in coord.: 0.7768171 α energy gain -0.1631404E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9324289471864908E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010125 0.010199 0.010360 0.010431 0.010516 0.010770 0.011204 0.011343 0.011522 0.011795 0.011802 Highest eigenvalues 2.119139 2.143752 2.153341 2.231242 2.246988 2.253224 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -134.5527158 -0.134553E+03 0.165E-01 0.09 0.0 T 2 -134.5439579 0.875785E-02 0.608E-01 0.23 1.0 T 3 -134.5531541 -0.919620E-02 0.680E-02 0.11 1.0 T 4 -134.5530904 0.637260E-04 0.631E-02 0.10 1.0 T 5 -134.5526280 0.462394E-03 0.625E-02 0.10 1.0 T 6 -134.5531301 -0.502110E-03 0.209E-02 0.11 1.0 T 7 -134.5531742 -0.440857E-04 0.696E-03 0.11 1.5 T 8 -134.5531765 -0.231886E-05 0.409E-03 0.11 2.6 T 9 -134.5531761 0.348310E-06 0.439E-03 0.11 2.4 T 10 -134.5531763 -0.132418E-06 0.456E-03 0.11 2.3 T 11 -134.5531772 -0.954309E-06 0.478E-04 0.11 22.0 T 12 -134.5531772 -0.118551E-07 0.313E-04 0.11 33.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.052 sec * total energy : -132.5955546 Eh change -0.9497604E-04 Eh gradient norm : 0.0029684 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0380878 α lambda -0.3180719E-04 maximum displ.: 0.0186104 α in ANC's #3, #2, #29, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -134.5535655 -0.134554E+03 0.122E-02 0.11 0.0 T 2 -134.5534058 0.159657E-03 0.686E-02 0.10 1.0 T 3 -134.5535652 -0.159388E-03 0.814E-03 0.11 1.3 T 4 -134.5535444 0.207678E-04 0.137E-02 0.11 1.0 T 5 -134.5535591 -0.146992E-04 0.105E-02 0.11 1.0 T 6 -134.5535680 -0.888462E-05 0.278E-03 0.11 3.8 T 7 -134.5535683 -0.330635E-06 0.115E-03 0.11 9.1 T 8 -134.5535684 -0.651838E-07 0.240E-04 0.11 43.8 T 9 -134.5535684 0.665776E-08 0.486E-04 0.11 21.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.5955805 Eh change -0.2590599E-04 Eh gradient norm : 0.0011520 Eh/α predicted -0.1633956E-04 ( -36.93%) displ. norm : 0.1483261 α lambda -0.4725330E-04 maximum displ.: 0.0762173 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -134.5538697 -0.134554E+03 0.320E-02 0.11 0.0 T 2 -134.5536552 0.214556E-03 0.686E-02 0.11 1.0 T 3 -134.5537884 -0.133209E-03 0.562E-02 0.10 1.0 T 4 -134.5536988 0.896091E-04 0.413E-02 0.10 1.0 T 5 -134.5537581 -0.593329E-04 0.292E-02 0.10 1.0 T 6 -134.5538717 -0.113594E-03 0.954E-03 0.11 1.1 T 7 -134.5538761 -0.441932E-05 0.146E-03 0.11 7.2 T 8 -134.5538763 -0.152274E-06 0.560E-04 0.11 18.8 T 9 -134.5538763 -0.284282E-08 0.462E-04 0.11 22.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.5956198 Eh change -0.3927824E-04 Eh gradient norm : 0.0031297 Eh/α predicted -0.2385785E-04 ( -39.26%) displ. norm : 0.0670097 α lambda -0.2289200E-04 maximum displ.: 0.0377585 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -134.5536730 -0.134554E+03 0.153E-02 0.10 0.0 T 2 -134.5534422 0.230750E-03 0.810E-02 0.12 1.0 T 3 -134.5536752 -0.233017E-03 0.942E-03 0.11 1.1 T 4 -134.5536587 0.164854E-04 0.147E-02 0.10 1.0 T 5 -134.5536500 0.874461E-05 0.148E-02 0.10 1.0 T 6 -134.5536768 -0.268082E-04 0.158E-03 0.11 6.7 T 7 -134.5536768 -0.348400E-07 0.147E-03 0.11 7.2 T 8 -134.5536769 -0.979726E-07 0.223E-04 0.11 47.4 T 9 -134.5536769 0.623174E-09 0.286E-04 0.11 36.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.052 sec * total energy : -132.5956414 Eh change -0.2162812E-04 Eh gradient norm : 0.0026624 Eh/α predicted -0.1172137E-04 ( -45.80%) displ. norm : 0.2043921 α lambda -0.7103796E-04 maximum displ.: 0.1141329 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -134.5529316 -0.134553E+03 0.564E-02 0.10 0.0 T 2 -134.5498492 0.308241E-02 0.308E-01 0.15 1.0 T 3 -134.5529842 -0.313492E-02 0.252E-02 0.10 1.0 T 4 -134.5527421 0.242095E-03 0.517E-02 0.09 1.0 T 5 -134.5527342 0.786169E-05 0.517E-02 0.10 1.0 T 6 -134.5530005 -0.266319E-03 0.108E-02 0.11 1.0 T 7 -134.5530007 -0.185688E-06 0.105E-02 0.10 1.0 T 8 -134.5530057 -0.500549E-05 0.344E-03 0.10 3.1 T 9 -134.5530064 -0.668634E-06 0.462E-04 0.10 22.8 T 10 -134.5530064 -0.940358E-08 0.250E-04 0.10 42.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.5956980 Eh change -0.5661147E-04 Eh gradient norm : 0.0011289 Eh/α predicted -0.3701549E-04 ( -34.61%) displ. norm : 0.3942537 α lambda -0.6300624E-04 maximum displ.: 0.2260990 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -134.5512830 -0.134551E+03 0.104E-01 0.09 0.0 T 2 -134.5441708 0.711225E-02 0.485E-01 0.19 1.0 T 3 -134.5514573 -0.728651E-02 0.459E-02 0.10 1.0 T 4 -134.5504074 0.104992E-02 0.120E-01 0.07 1.0 T 5 -134.5504807 -0.733812E-04 0.939E-02 0.09 1.0 T 6 -134.5514143 -0.933530E-03 0.466E-02 0.11 1.0 T 7 -134.5514957 -0.814134E-04 0.209E-02 0.10 1.0 T 8 -134.5515164 -0.207399E-04 0.776E-03 0.10 1.4 T 9 -134.5515192 -0.278245E-05 0.335E-03 0.10 3.1 T 10 -134.5515197 -0.479852E-06 0.788E-04 0.10 13.4 T 11 -134.5515197 -0.709417E-08 0.322E-04 0.10 32.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.5957634 Eh change -0.6534071E-04 Eh gradient norm : 0.0036151 Eh/α predicted -0.3368097E-04 ( -48.45%) displ. norm : 0.1767744 α lambda -0.4621971E-04 maximum displ.: 0.1056569 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -134.5515927 -0.134552E+03 0.436E-02 0.09 0.0 T 2 -134.5497074 0.188530E-02 0.241E-01 0.13 1.0 T 3 -134.5515907 -0.188322E-02 0.346E-02 0.09 1.0 T 4 -134.5515491 0.415667E-04 0.319E-02 0.10 1.0 T 5 -134.5515012 0.478592E-04 0.291E-02 0.09 1.0 T 6 -134.5516247 -0.123430E-03 0.373E-03 0.10 2.8 T 7 -134.5516254 -0.754139E-06 0.367E-03 0.09 2.9 T 8 -134.5516260 -0.578142E-06 0.765E-04 0.10 13.8 T 9 -134.5516260 -0.137198E-07 0.357E-04 0.10 29.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.052 sec * total energy : -132.5958083 Eh change -0.4487746E-04 Eh gradient norm : 0.0037979 Eh/α predicted -0.2383300E-04 ( -46.89%) displ. norm : 0.3973938 α lambda -0.1438628E-03 maximum displ.: 0.2373274 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -134.5521451 -0.134552E+03 0.962E-02 0.09 0.0 T 2 -134.5463405 0.580462E-02 0.439E-01 0.15 1.0 T 3 -134.5519902 -0.564973E-02 0.827E-02 0.08 1.0 T 4 -134.5509039 0.108630E-02 0.957E-02 0.09 1.0 T 5 -134.5516197 -0.715766E-03 0.110E-01 0.10 1.0 T 6 -134.5522947 -0.675030E-03 0.917E-03 0.09 1.2 T 7 -134.5522997 -0.497868E-05 0.401E-03 0.09 2.6 T 8 -134.5523005 -0.768218E-06 0.183E-03 0.09 5.8 T 9 -134.5523005 -0.199328E-07 0.158E-03 0.09 6.7 T 10 -134.5523005 -0.677257E-07 0.516E-04 0.09 20.4 T 11 -134.5523006 -0.108218E-07 0.477E-04 0.09 22.1 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.052 sec * total energy : -132.5959443 Eh change -0.1360116E-03 Eh gradient norm : 0.0035381 Eh/α predicted -0.8331051E-04 ( -38.75%) displ. norm : 0.7067216 α lambda -0.2620262E-03 maximum displ.: 0.4272043 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -134.5504053 -0.134550E+03 0.176E-01 0.07 0.0 T 2 -134.5369161 0.134892E-01 0.693E-01 0.22 1.0 T 3 -134.5506228 -0.137067E-01 0.782E-02 0.07 1.0 T 4 -134.5347105 0.159123E-01 0.442E-01 0.06 1.0 T 5 -134.5502900 -0.155795E-01 0.134E-01 0.09 1.0 T 6 -134.5509806 -0.690576E-03 0.248E-02 0.08 1.0 T 7 -134.5509455 0.351271E-04 0.362E-02 0.09 1.0 T 8 -134.5510136 -0.681524E-04 0.835E-03 0.08 1.3 T 9 -134.5510062 0.739495E-05 0.198E-02 0.09 1.0 T 10 -134.5510234 -0.171872E-04 0.362E-03 0.08 2.9 T 11 -134.5510239 -0.469154E-06 0.102E-03 0.08 10.3 T 12 -134.5510239 -0.336473E-07 0.315E-04 0.08 33.5 T 13 -134.5510239 0.275455E-07 0.891E-04 0.08 11.8 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.052 sec * total energy : -132.5961701 Eh change -0.2258558E-03 Eh gradient norm : 0.0049846 Eh/α predicted -0.1964640E-03 ( -13.01%) displ. norm : 0.6142279 α lambda -0.2274462E-03 maximum displ.: 0.3804289 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -134.5499818 -0.134550E+03 0.128E-01 0.08 0.0 T 2 -134.5414547 0.852708E-02 0.516E-01 0.16 1.0 T 3 -134.5496457 -0.819093E-02 0.118E-01 0.06 1.0 T 4 -134.5467712 0.287448E-02 0.166E-01 0.07 1.0 T 5 -134.5490989 -0.232771E-02 0.133E-01 0.08 1.0 T 6 -134.5500923 -0.993381E-03 0.575E-02 0.09 1.0 T 7 -134.5502267 -0.134452E-03 0.540E-03 0.08 2.0 T 8 -134.5502274 -0.693523E-06 0.752E-03 0.08 1.4 T 9 -134.5502297 -0.227356E-05 0.284E-03 0.08 3.7 T 10 -134.5502296 0.100592E-06 0.326E-03 0.08 3.2 T 11 -134.5502301 -0.523024E-06 0.142E-03 0.08 7.4 T 12 -134.5502302 -0.693521E-07 0.270E-04 0.08 39.1 T 13 -134.5502302 -0.244492E-08 0.213E-04 0.08 49.4 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.052 sec * total energy : -132.5963543 Eh change -0.1841538E-03 Eh gradient norm : 0.0054721 Eh/α predicted -0.1566295E-03 ( -14.95%) displ. norm : 0.4500979 α lambda -0.2261670E-03 maximum displ.: 0.2861525 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -134.5526278 -0.134553E+03 0.727E-02 0.09 0.0 T 2 -134.5511329 0.149491E-02 0.123E-01 0.06 1.0 T 3 -134.5518275 -0.694610E-03 0.136E-01 0.10 1.0 T 4 -134.5512920 0.535497E-03 0.149E-01 0.07 1.0 T 5 -134.5518979 -0.605914E-03 0.108E-01 0.08 1.0 T 6 -134.5525563 -0.658387E-03 0.533E-02 0.09 1.0 T 7 -134.5526730 -0.116750E-03 0.179E-02 0.08 1.0 T 8 -134.5526890 -0.160017E-04 0.450E-03 0.08 2.3 T 9 -134.5526911 -0.209966E-05 0.108E-03 0.08 9.7 T 10 -134.5526910 0.133849E-06 0.176E-03 0.08 6.0 T 11 -134.5526912 -0.150783E-06 0.584E-04 0.08 18.1 T 12 -134.5526912 -0.148437E-07 0.311E-04 0.08 33.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.052 sec * total energy : -132.5965299 Eh change -0.1755755E-03 Eh gradient norm : 0.0035653 Eh/α predicted -0.1359930E-03 ( -22.54%) displ. norm : 0.5863818 α lambda -0.2196287E-03 maximum displ.: 0.3722183 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -134.5509987 -0.134551E+03 0.100E-01 0.08 0.0 T 2 -134.5465050 0.449370E-02 0.348E-01 0.13 1.0 T 3 -134.5506822 -0.417722E-02 0.123E-01 0.07 1.0 T 4 -134.5494194 0.126283E-02 0.124E-01 0.07 1.0 T 5 -134.5494659 -0.464939E-04 0.114E-01 0.06 1.0 T 6 -134.5507658 -0.129993E-02 0.829E-02 0.09 1.0 T 7 -134.5510860 -0.320235E-03 0.120E-02 0.08 1.0 T 8 -134.5510934 -0.740335E-05 0.458E-03 0.08 2.3 T 9 -134.5510948 -0.139979E-05 0.224E-03 0.08 4.7 T 10 -134.5510950 -0.142793E-06 0.115E-03 0.08 9.1 T 11 -134.5510951 -0.939329E-07 0.390E-04 0.08 27.0 T 12 -134.5510951 0.252625E-07 0.769E-04 0.08 13.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.052 sec * total energy : -132.5967168 Eh change -0.1869883E-03 Eh gradient norm : 0.0033442 Eh/α predicted -0.1475747E-03 ( -21.08%) displ. norm : 0.5330804 α lambda -0.2702546E-03 maximum displ.: 0.3350371 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -134.5525973 -0.134553E+03 0.846E-02 0.09 0.0 T 2 -134.5516896 0.907694E-03 0.108E-01 0.06 1.0 T 3 -134.5515322 0.157389E-03 0.121E-01 0.09 1.0 T 4 -134.5520476 -0.515434E-03 0.121E-01 0.08 1.0 T 5 -134.5510740 0.973645E-03 0.169E-01 0.09 1.0 T 6 -134.5525325 -0.145856E-02 0.502E-02 0.09 1.0 T 7 -134.5526383 -0.105725E-03 0.608E-03 0.08 1.7 T 8 -134.5526392 -0.962889E-06 0.238E-03 0.08 4.4 T 9 -134.5526392 -0.442574E-08 0.173E-03 0.08 6.1 T 10 -134.5526391 0.711773E-07 0.190E-03 0.08 5.5 T 11 -134.5526393 -0.194733E-06 0.327E-04 0.08 32.2 T 12 -134.5526393 0.142996E-07 0.622E-04 0.08 16.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.052 sec * total energy : -132.5969262 Eh change -0.2093812E-03 Eh gradient norm : 0.0054453 Eh/α predicted -0.1735274E-03 ( -17.12%) displ. norm : 0.6631981 α lambda -0.2499251E-03 maximum displ.: 0.4182183 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -134.5494683 -0.134549E+03 0.123E-01 0.08 0.0 T 2 -134.5403234 0.914489E-02 0.510E-01 0.18 1.0 T 3 -134.5496437 -0.932023E-02 0.694E-02 0.09 1.0 T 4 -134.5475473 0.209634E-02 0.175E-01 0.06 1.0 T 5 -134.5459387 0.160862E-02 0.180E-01 0.07 1.0 T 6 -134.5490887 -0.315003E-02 0.117E-01 0.10 1.0 T 7 -134.5496746 -0.585846E-03 0.299E-02 0.09 1.0 T 8 -134.5497095 -0.348740E-04 0.537E-03 0.08 2.0 T 9 -134.5497103 -0.822471E-06 0.291E-03 0.08 3.6 T 10 -134.5497102 0.127695E-06 0.358E-03 0.08 2.9 T 11 -134.5497107 -0.524859E-06 0.591E-04 0.08 17.8 T 12 -134.5497107 -0.354500E-07 0.254E-04 0.08 41.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.052 sec * total energy : -132.5971278 Eh change -0.2015767E-03 Eh gradient norm : 0.0052678 Eh/α predicted -0.1799261E-03 ( -10.74%) displ. norm : 0.5231958 α lambda -0.2476485E-03 maximum displ.: 0.3162630 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -134.5510288 -0.134551E+03 0.859E-02 0.08 0.0 T 2 -134.5476848 0.334409E-02 0.298E-01 0.12 1.0 T 3 -134.5509020 -0.321727E-02 0.905E-02 0.08 1.0 T 4 -134.5504391 0.462968E-03 0.950E-02 0.08 1.0 T 5 -134.5498300 0.609099E-03 0.977E-02 0.07 1.0 T 6 -134.5510520 -0.122209E-02 0.258E-02 0.09 1.0 T 7 -134.5510817 -0.296952E-04 0.532E-03 0.08 2.0 T 8 -134.5510859 -0.416358E-05 0.132E-03 0.08 8.0 T 9 -134.5510859 0.250054E-07 0.979E-04 0.08 10.8 T 10 -134.5510859 -0.173737E-07 0.668E-04 0.08 15.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5973251 Eh change -0.1973175E-03 Eh gradient norm : 0.0055274 Eh/α predicted -0.1577193E-03 ( -20.07%) displ. norm : 0.5758969 α lambda -0.2467846E-03 maximum displ.: 0.3466983 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -134.5507318 -0.134551E+03 0.938E-02 0.08 0.0 T 2 -134.5466239 0.410794E-02 0.336E-01 0.13 1.0 T 3 -134.5506187 -0.399483E-02 0.881E-02 0.08 1.0 T 4 -134.5497174 0.901273E-03 0.130E-01 0.07 1.0 T 5 -134.5491022 0.615279E-03 0.120E-01 0.07 1.0 T 6 -134.5507431 -0.164090E-02 0.378E-02 0.09 1.0 T 7 -134.5507907 -0.476109E-04 0.157E-02 0.09 1.0 T 8 -134.5508038 -0.130903E-04 0.161E-03 0.08 6.5 T 9 -134.5508039 -0.140317E-06 0.965E-04 0.08 10.9 T 10 -134.5508038 0.134858E-06 0.191E-03 0.08 5.5 T 11 -134.5508039 -0.160822E-06 0.582E-04 0.08 18.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.5975333 Eh change -0.2081954E-03 Eh gradient norm : 0.0053319 Eh/α predicted -0.1643169E-03 ( -21.08%) displ. norm : 0.5371627 α lambda -0.3151547E-03 maximum displ.: 0.2871529 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -134.5546272 -0.134555E+03 0.840E-02 0.08 0.0 T 2 -134.5537490 0.878214E-03 0.149E-01 0.10 1.0 T 3 -134.5528998 0.849171E-03 0.218E-01 0.06 1.0 T 4 -134.5539340 -0.103426E-02 0.949E-02 0.08 1.0 T 5 -134.5536442 0.289813E-03 0.885E-02 0.07 1.0 T 6 -134.5546143 -0.970102E-03 0.238E-02 0.09 1.0 T 7 -134.5546419 -0.275242E-04 0.847E-03 0.09 1.2 T 8 -134.5546453 -0.345537E-05 0.244E-03 0.08 4.3 T 9 -134.5546459 -0.547307E-06 0.124E-03 0.08 8.5 T 10 -134.5546460 -0.103477E-06 0.987E-04 0.08 10.7 T 11 -134.5546460 -0.439598E-07 0.245E-04 0.08 43.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.5977639 Eh change -0.2305982E-03 Eh gradient norm : 0.0045023 Eh/α predicted -0.2030463E-03 ( -11.95%) displ. norm : 0.6882164 α lambda -0.2913378E-03 maximum displ.: 0.4086895 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -134.5502576 -0.134550E+03 0.117E-01 0.08 0.0 T 2 -134.5434505 0.680711E-02 0.440E-01 0.15 1.0 T 3 -134.5500926 -0.664215E-02 0.915E-02 0.08 1.0 T 4 -134.5452630 0.482965E-02 0.237E-01 0.05 1.0 T 5 -134.5499265 -0.466359E-02 0.600E-02 0.08 1.0 T 6 -134.5501858 -0.259201E-03 0.719E-02 0.09 1.0 T 7 -134.5503569 -0.171154E-03 0.332E-02 0.09 1.0 T 8 -134.5504105 -0.535566E-04 0.420E-03 0.08 2.5 T 9 -134.5504091 0.134139E-05 0.739E-03 0.09 1.4 T 10 -134.5504106 -0.148272E-05 0.450E-03 0.08 2.3 T 11 -134.5504114 -0.832758E-06 0.465E-04 0.08 22.7 T 12 -134.5504114 -0.576705E-09 0.401E-04 0.08 26.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.052 sec * total energy : -132.5979769 Eh change -0.2129968E-03 Eh gradient norm : 0.0049422 Eh/α predicted -0.2146683E-03 ( 0.78%) displ. norm : 0.4832099 α lambda -0.2223750E-03 maximum displ.: 0.2683739 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -134.5508553 -0.134551E+03 0.696E-02 0.08 0.0 T 2 -134.5507952 0.600635E-04 0.452E-02 0.09 1.0 T 3 -134.5412251 0.957013E-02 0.363E-01 0.05 1.0 T 4 -134.5498533 -0.862824E-02 0.104E-01 0.09 1.0 T 5 -134.5507895 -0.936171E-03 0.483E-02 0.09 1.0 T 6 -134.5508106 -0.210339E-04 0.318E-02 0.09 1.0 T 7 -134.5508572 -0.466763E-04 0.585E-03 0.08 1.8 T 8 -134.5508609 -0.362513E-05 0.257E-03 0.09 4.1 T 9 -134.5508611 -0.223508E-06 0.109E-03 0.08 9.7 T 10 -134.5508611 -0.290480E-07 0.520E-04 0.08 20.3 T 11 -134.5508611 -0.203751E-07 0.252E-04 0.08 41.8 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.052 sec * total energy : -132.5981427 Eh change -0.1657929E-03 Eh gradient norm : 0.0052189 Eh/α predicted -0.1371533E-03 ( -17.27%) displ. norm : 0.5439116 α lambda -0.2106666E-03 maximum displ.: 0.3109720 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -134.5501239 -0.134550E+03 0.832E-02 0.08 0.0 T 2 -134.5478810 0.224290E-02 0.240E-01 0.11 1.0 T 3 -134.5497016 -0.182061E-02 0.123E-01 0.07 1.0 T 4 -134.5486970 0.100463E-02 0.116E-01 0.07 1.0 T 5 -134.5495909 -0.893919E-03 0.876E-02 0.09 1.0 T 6 -134.5500532 -0.462265E-03 0.496E-02 0.09 1.0 T 7 -134.5501560 -0.102872E-03 0.592E-03 0.09 1.8 T 8 -134.5501592 -0.316246E-05 0.198E-03 0.09 5.3 T 9 -134.5501593 -0.131651E-06 0.831E-04 0.09 12.7 T 10 -134.5501593 0.472817E-07 0.859E-04 0.09 12.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5982881 Eh change -0.1453928E-03 Eh gradient norm : 0.0057264 Eh/α predicted -0.1364953E-03 ( -6.12%) displ. norm : 0.4791585 α lambda -0.1954085E-03 maximum displ.: 0.2761286 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -134.5513425 -0.134551E+03 0.692E-02 0.09 0.0 T 2 -134.5503489 0.993606E-03 0.155E-01 0.10 1.0 T 3 -134.5504462 -0.972887E-04 0.160E-01 0.07 1.0 T 4 -134.5507094 -0.263227E-03 0.732E-02 0.08 1.0 T 5 -134.5506084 0.101022E-03 0.965E-02 0.09 1.0 T 6 -134.5512102 -0.601800E-03 0.582E-02 0.09 1.0 T 7 -134.5513600 -0.149781E-03 0.637E-03 0.09 1.7 T 8 -134.5513619 -0.193568E-05 0.212E-03 0.09 5.0 T 9 -134.5513621 -0.128604E-06 0.178E-03 0.09 5.9 T 10 -134.5513621 -0.457097E-07 0.111E-03 0.09 9.5 T 11 -134.5513622 -0.626947E-07 0.412E-04 0.09 25.6 T 12 -134.5513622 -0.878066E-08 0.845E-05 0.09 124.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.052 sec * total energy : -132.5984293 Eh change -0.1412332E-03 Eh gradient norm : 0.0042265 Eh/α predicted -0.1201381E-03 ( -14.94%) displ. norm : 0.5493813 α lambda -0.1635670E-03 maximum displ.: 0.3317201 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -134.5502513 -0.134550E+03 0.844E-02 0.08 0.0 T 2 -134.5470867 0.316458E-02 0.292E-01 0.13 1.0 T 3 -134.5499719 -0.288521E-02 0.108E-01 0.08 1.0 T 4 -134.5498044 0.167559E-03 0.100E-01 0.08 1.0 T 5 -134.5492754 0.528993E-03 0.862E-02 0.08 1.0 T 6 -134.5501581 -0.882698E-03 0.579E-02 0.09 1.0 T 7 -134.5502984 -0.140327E-03 0.910E-03 0.09 1.2 T 8 -134.5503040 -0.558351E-05 0.325E-03 0.09 3.2 T 9 -134.5503042 -0.215700E-06 0.102E-03 0.09 10.4 T 10 -134.5503042 -0.444852E-07 0.101E-03 0.09 10.4 T 11 -134.5503043 -0.490044E-07 0.195E-04 0.09 53.9 T 12 -134.5503043 0.100360E-08 0.218E-04 0.09 48.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.052 sec * total energy : -132.5985579 Eh change -0.1286058E-03 Eh gradient norm : 0.0047229 Eh/α predicted -0.1064680E-03 ( -17.21%) displ. norm : 0.4840631 α lambda -0.2005168E-03 maximum displ.: 0.2950998 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -134.5550058 -0.134555E+03 0.659E-02 0.09 0.0 T 2 -134.5541904 0.815333E-03 0.131E-01 0.10 1.0 T 3 -134.5540080 0.182451E-03 0.172E-01 0.07 1.0 T 4 -134.5543348 -0.326848E-03 0.102E-01 0.08 1.0 T 5 -134.5543601 -0.253040E-04 0.872E-02 0.09 1.0 T 6 -134.5549471 -0.586995E-03 0.426E-02 0.09 1.0 T 7 -134.5550219 -0.747710E-04 0.528E-03 0.09 2.0 T 8 -134.5550239 -0.197958E-05 0.335E-03 0.09 3.2 T 9 -134.5550242 -0.346344E-06 0.143E-03 0.09 7.4 T 10 -134.5550243 -0.609864E-07 0.450E-04 0.09 23.4 T 11 -134.5550243 0.417921E-08 0.363E-04 0.09 29.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.5986889 Eh change -0.1309570E-03 Eh gradient norm : 0.0050670 Eh/α predicted -0.1237542E-03 ( -5.50%) displ. norm : 0.6432816 α lambda -0.1950434E-03 maximum displ.: 0.4014059 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -134.5499172 -0.134550E+03 0.123E-01 0.08 0.0 T 2 -134.5387193 0.111979E-01 0.573E-01 0.17 1.0 T 3 -134.5490149 -0.102957E-01 0.121E-01 0.08 1.0 T 4 -134.5496277 -0.612763E-03 0.118E-01 0.10 1.0 T 5 -134.5471159 0.251176E-02 0.235E-01 0.06 1.0 T 6 -134.5491779 -0.206196E-02 0.116E-01 0.07 1.0 T 7 -134.5502718 -0.109390E-02 0.515E-02 0.10 1.0 T 8 -134.5503623 -0.904613E-04 0.171E-02 0.09 1.0 T 9 -134.5503775 -0.152590E-04 0.595E-03 0.09 1.8 T 10 -134.5503771 0.394076E-06 0.671E-03 0.09 1.6 T 11 -134.5503790 -0.183272E-05 0.866E-04 0.09 12.2 T 12 -134.5503790 0.265601E-09 0.900E-04 0.09 11.7 T 13 -134.5503790 -0.654480E-07 0.394E-04 0.09 26.8 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.052 sec * total energy : -132.5987931 Eh change -0.1042041E-03 Eh gradient norm : 0.0069638 Eh/α predicted -0.1378827E-03 ( 32.32%) displ. norm : 0.3316679 α lambda -0.1992851E-03 maximum displ.: 0.2026126 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -134.5522109 -0.134552E+03 0.558E-02 0.09 0.0 T 2 -134.5496304 0.258051E-02 0.264E-01 0.07 1.0 T 3 -134.5520354 -0.240492E-02 0.687E-02 0.10 1.0 T 4 -134.5503689 0.166641E-02 0.153E-01 0.07 1.0 T 5 -134.5522095 -0.184060E-02 0.454E-02 0.09 1.0 T 6 -134.5522034 0.611711E-05 0.210E-02 0.09 1.0 T 7 -134.5522498 -0.463434E-04 0.868E-03 0.09 1.2 T 8 -134.5522531 -0.334003E-05 0.174E-03 0.09 6.1 T 9 -134.5522532 -0.806596E-07 0.125E-03 0.09 8.4 T 10 -134.5522533 -0.144172E-06 0.435E-04 0.09 24.2 T 11 -134.5522534 -0.126452E-07 0.207E-04 0.09 50.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.052 sec * total energy : -132.5989028 Eh change -0.1096997E-03 Eh gradient norm : 0.0071242 Eh/α predicted -0.1106062E-03 ( 0.83%) displ. norm : 0.3682593 α lambda -0.2086165E-03 maximum displ.: 0.2429336 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -134.5519345 -0.134552E+03 0.541E-02 0.09 0.0 T 2 -134.5508402 0.109435E-02 0.186E-01 0.07 1.0 T 3 -134.5516588 -0.818652E-03 0.842E-02 0.10 1.0 T 4 -134.5506373 0.102149E-02 0.132E-01 0.07 1.0 T 5 -134.5516402 -0.100287E-02 0.644E-02 0.09 1.0 T 6 -134.5519273 -0.287089E-03 0.166E-02 0.09 1.0 T 7 -134.5519485 -0.212380E-04 0.448E-03 0.09 2.4 T 8 -134.5519492 -0.649756E-06 0.168E-03 0.09 6.3 T 9 -134.5519494 -0.256233E-06 0.575E-04 0.09 18.3 T 10 -134.5519494 0.501899E-08 0.551E-04 0.09 19.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5990059 Eh change -0.1031590E-03 Eh gradient norm : 0.0070718 Eh/α predicted -0.1184595E-03 ( 14.83%) displ. norm : 0.3921320 α lambda -0.1444325E-03 maximum displ.: 0.2552043 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -134.5525095 -0.134553E+03 0.494E-02 0.09 0.0 T 2 -134.5521669 0.342655E-03 0.913E-02 0.08 1.0 T 3 -134.5521019 0.649713E-04 0.987E-02 0.10 1.0 T 4 -134.5516289 0.473010E-03 0.126E-01 0.08 1.0 T 5 -134.5521386 -0.509736E-03 0.652E-02 0.08 1.0 T 6 -134.5524874 -0.348769E-03 0.246E-02 0.09 1.0 T 7 -134.5525148 -0.273687E-04 0.446E-03 0.09 2.4 T 8 -134.5525168 -0.204152E-05 0.380E-03 0.09 2.8 T 9 -134.5525175 -0.641484E-06 0.150E-03 0.09 7.0 T 10 -134.5525175 -0.793035E-07 0.379E-04 0.09 27.8 T 11 -134.5525175 0.465681E-08 0.364E-04 0.09 29.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.052 sec * total energy : -132.5991033 Eh change -0.9731827E-04 Eh gradient norm : 0.0052962 Eh/α predicted -0.8332321E-04 ( -14.38%) displ. norm : 0.5679349 α lambda -0.1675334E-03 maximum displ.: 0.3642614 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -134.5501468 -0.134550E+03 0.732E-02 0.09 0.0 T 2 -134.5500247 0.122160E-03 0.651E-02 0.09 1.0 T 3 -134.5490432 0.981494E-03 0.139E-01 0.08 1.0 T 4 -134.5492150 -0.171814E-03 0.172E-01 0.11 1.0 T 5 -134.5495172 -0.302186E-03 0.829E-02 0.08 1.0 T 6 -134.5500963 -0.579078E-03 0.355E-02 0.09 1.0 T 7 -134.5501466 -0.502983E-04 0.995E-03 0.09 1.1 T 8 -134.5501574 -0.108466E-04 0.251E-03 0.09 4.2 T 9 -134.5501577 -0.317651E-06 0.894E-04 0.09 11.8 T 10 -134.5501577 0.216372E-07 0.911E-04 0.09 11.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.5991864 Eh change -0.8314490E-04 Eh gradient norm : 0.0060637 Eh/α predicted -0.1107883E-03 ( 33.25%) displ. norm : 0.3100122 α lambda -0.1350966E-03 maximum displ.: 0.2051132 α in ANC's #2, #3, #1, ... * RMSD in coord.: 1.1876081 α energy gain -0.3726776E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9455106315426405E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010092 0.010292 0.010431 0.010447 0.010535 0.010677 0.011106 0.011330 0.011625 0.011736 0.011899 Highest eigenvalues 2.104422 2.143400 2.152006 2.240017 2.248387 2.253979 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -134.5529063 -0.134553E+03 0.522E-02 0.10 0.0 T 2 -134.5461737 0.673251E-02 0.406E-01 0.05 1.0 T 3 -134.5529241 -0.675033E-02 0.324E-02 0.09 1.0 T 4 -134.5525346 0.389468E-03 0.745E-02 0.09 1.0 T 5 -134.5526642 -0.129570E-03 0.720E-02 0.10 1.0 T 6 -134.5529603 -0.296116E-03 0.733E-03 0.09 1.4 T 7 -134.5529574 0.285060E-05 0.613E-03 0.09 1.7 T 8 -134.5529624 -0.497214E-05 0.149E-03 0.09 7.1 T 9 -134.5529627 -0.318200E-06 0.756E-04 0.09 13.9 T 10 -134.5529627 0.769856E-08 0.103E-03 0.09 10.2 T 11 -134.5529628 -0.528692E-07 0.307E-04 0.09 34.3 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.5992798 Eh change -0.9336413E-04 Eh gradient norm : 0.0034393 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0485721 α lambda -0.5644707E-04 maximum displ.: 0.0171376 α in ANC's #12, #2, #15, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -134.5535261 -0.134554E+03 0.150E-02 0.09 0.0 T 2 -134.5535061 0.199852E-04 0.257E-02 0.09 1.0 T 3 -134.5534955 0.105933E-04 0.302E-02 0.09 1.0 T 4 -134.5534835 0.120320E-04 0.286E-02 0.09 1.0 T 5 -134.5534856 -0.212918E-05 0.188E-02 0.09 1.0 T 6 -134.5535269 -0.412451E-04 0.801E-04 0.09 13.2 T 7 -134.5535269 -0.133154E-07 0.776E-04 0.09 13.6 T 8 -134.5535269 -0.128430E-07 0.690E-04 0.09 15.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.052 sec * total energy : -132.5993241 Eh change -0.4430700E-04 Eh gradient norm : 0.0014724 Eh/α predicted -0.2830405E-04 ( -36.12%) displ. norm : 0.1853941 α lambda -0.7744601E-04 maximum displ.: 0.0674356 α in ANC's #12, #2, #15, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -134.5544732 -0.134554E+03 0.531E-02 0.09 0.0 T 2 -134.5543617 0.111566E-03 0.731E-02 0.08 1.0 T 3 -134.5540433 0.318395E-03 0.112E-01 0.10 1.0 T 4 -134.5541119 -0.686309E-04 0.934E-02 0.08 1.0 T 5 -134.5538974 0.214457E-03 0.633E-02 0.09 1.0 T 6 -134.5544765 -0.579087E-03 0.668E-03 0.09 1.6 T 7 -134.5544780 -0.149693E-05 0.426E-03 0.09 2.5 T 8 -134.5544787 -0.628131E-06 0.212E-03 0.09 5.0 T 9 -134.5544788 -0.101909E-06 0.894E-04 0.09 11.8 T 10 -134.5544788 -0.350949E-07 0.528E-04 0.09 19.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.5993833 Eh change -0.5920526E-04 Eh gradient norm : 0.0034012 Eh/α predicted -0.3931491E-04 ( -33.60%) displ. norm : 0.0676790 α lambda -0.3209112E-04 maximum displ.: 0.0287579 α in ANC's #2, #15, #12, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -134.5544841 -0.134554E+03 0.174E-02 0.09 0.0 T 2 -134.5544832 0.929655E-06 0.152E-02 0.09 1.0 T 3 -134.5544795 0.363153E-05 0.143E-02 0.09 1.0 T 4 -134.5544371 0.424629E-04 0.235E-02 0.09 1.0 T 5 -134.5544735 -0.363847E-04 0.135E-02 0.09 1.0 T 6 -134.5544828 -0.929076E-05 0.637E-03 0.09 1.7 T 7 -134.5544844 -0.165232E-05 0.706E-04 0.09 14.9 T 8 -134.5544844 -0.614043E-08 0.244E-04 0.09 43.2 T 9 -134.5544844 -0.123919E-10 0.145E-04 0.09 72.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.5994124 Eh change -0.2913923E-04 Eh gradient norm : 0.0027143 Eh/α predicted -0.1611944E-04 ( -44.68%) displ. norm : 0.2882131 α lambda -0.1187459E-03 maximum displ.: 0.1238617 α in ANC's #2, #15, #6, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -134.5538650 -0.134554E+03 0.747E-02 0.09 0.0 T 2 -134.5537707 0.943224E-04 0.708E-02 0.08 1.0 T 3 -134.5522337 0.153697E-02 0.196E-01 0.11 1.0 T 4 -134.5538269 -0.159318E-02 0.645E-02 0.09 1.0 T 5 -134.5535333 0.293634E-03 0.518E-02 0.08 1.0 T 6 -134.5538266 -0.293333E-03 0.298E-02 0.08 1.0 T 7 -134.5538717 -0.451283E-04 0.389E-03 0.09 2.7 T 8 -134.5538724 -0.702442E-06 0.131E-03 0.09 8.0 T 9 -134.5538724 0.418820E-07 0.107E-03 0.09 9.9 T 10 -134.5538724 -0.373931E-07 0.555E-04 0.09 19.0 T 11 -134.5538725 -0.392591E-07 0.131E-04 0.09 80.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.5994883 Eh change -0.7585082E-04 Eh gradient norm : 0.0016407 Eh/α predicted -0.6434238E-04 ( -15.17%) displ. norm : 0.2221509 α lambda -0.2819373E-04 maximum displ.: 0.1074052 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -134.5537309 -0.134554E+03 0.566E-02 0.09 0.0 T 2 -134.5508621 0.286881E-02 0.252E-01 0.06 1.0 T 3 -134.5537373 -0.287520E-02 0.457E-02 0.09 1.0 T 4 -134.5532548 0.482433E-03 0.995E-02 0.10 1.0 T 5 -134.5532547 0.172651E-06 0.735E-02 0.09 1.0 T 6 -134.5537544 -0.499748E-03 0.653E-03 0.09 1.6 T 7 -134.5537539 0.543324E-06 0.506E-03 0.09 2.1 T 8 -134.5537553 -0.147351E-05 0.346E-03 0.09 3.0 T 9 -134.5537559 -0.532057E-06 0.148E-03 0.09 7.1 T 10 -134.5537560 -0.151930E-06 0.560E-04 0.09 18.8 T 11 -134.5537560 -0.104116E-07 0.177E-04 0.09 59.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.052 sec * total energy : -132.5995143 Eh change -0.2597932E-04 Eh gradient norm : 0.0018357 Eh/α predicted -0.1440622E-04 ( -44.55%) displ. norm : 0.0914975 α lambda -0.1767203E-04 maximum displ.: 0.0547272 α in ANC's #2, #6, #5, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -134.5546710 -0.134555E+03 0.231E-02 0.09 0.0 T 2 -134.5538235 0.847542E-03 0.147E-01 0.07 1.0 T 3 -134.5546663 -0.842788E-03 0.200E-02 0.09 1.0 T 4 -134.5546248 0.414364E-04 0.264E-02 0.09 1.0 T 5 -134.5545923 0.325273E-04 0.254E-02 0.09 1.0 T 6 -134.5546785 -0.861619E-04 0.400E-03 0.09 2.6 T 7 -134.5546792 -0.761533E-06 0.138E-03 0.09 7.7 T 8 -134.5546793 -0.523736E-07 0.758E-04 0.09 13.9 T 9 -134.5546793 -0.518914E-07 0.259E-04 0.09 40.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.5995348 Eh change -0.2051869E-04 Eh gradient norm : 0.0008728 Eh/α predicted -0.8869477E-05 ( -56.77%) displ. norm : 0.1226958 α lambda -0.2057537E-04 maximum displ.: 0.0758118 α in ANC's #2, #6, #5, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -134.5548992 -0.134555E+03 0.309E-02 0.09 0.0 T 2 -134.5521734 0.272574E-02 0.262E-01 0.06 1.0 T 3 -134.5548994 -0.272597E-02 0.224E-02 0.09 1.0 T 4 -134.5548631 0.362778E-04 0.279E-02 0.09 1.0 T 5 -134.5548383 0.248558E-04 0.273E-02 0.09 1.0 T 6 -134.5549185 -0.801982E-04 0.610E-03 0.09 1.7 T 7 -134.5549200 -0.154719E-05 0.316E-03 0.09 3.3 T 8 -134.5549207 -0.697431E-06 0.135E-03 0.09 7.8 T 9 -134.5549208 -0.761758E-07 0.295E-04 0.09 35.8 T 10 -134.5549208 0.435998E-08 0.476E-04 0.09 22.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.052 sec * total energy : -132.5995580 Eh change -0.2317646E-04 Eh gradient norm : 0.0012448 Eh/α predicted -0.1035722E-04 ( -55.31%) displ. norm : 0.1443704 α lambda -0.1888867E-04 maximum displ.: 0.0902192 α in ANC's #2, #6, #5, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -134.5547365 -0.134555E+03 0.210E-02 0.09 0.0 T 2 -134.5544871 0.249375E-03 0.731E-02 0.10 1.0 T 3 -134.5547363 -0.249203E-03 0.176E-02 0.09 1.0 T 4 -134.5544677 0.268597E-03 0.689E-02 0.08 1.0 T 5 -134.5545935 -0.125745E-03 0.421E-02 0.08 1.0 T 6 -134.5547391 -0.145608E-03 0.377E-03 0.09 2.8 T 7 -134.5547393 -0.231201E-06 0.243E-03 0.09 4.3 T 8 -134.5547398 -0.488213E-06 0.510E-04 0.09 20.7 T 9 -134.5547398 -0.217804E-08 0.342E-04 0.09 30.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.5995794 Eh change -0.2140835E-04 Eh gradient norm : 0.0014789 Eh/α predicted -0.9535409E-05 ( -55.46%) displ. norm : 0.1547055 α lambda -0.1850026E-04 maximum displ.: 0.0975972 α in ANC's #2, #6, #5, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -134.5546849 -0.134555E+03 0.245E-02 0.09 0.0 T 2 -134.5540527 0.632152E-03 0.123E-01 0.08 1.0 T 3 -134.5546187 -0.566005E-03 0.422E-02 0.09 1.0 T 4 -134.5546641 -0.453368E-04 0.233E-02 0.09 1.0 T 5 -134.5545378 0.126279E-03 0.373E-02 0.09 1.0 T 6 -134.5546844 -0.146649E-03 0.123E-02 0.09 1.0 T 7 -134.5546918 -0.733951E-05 0.233E-03 0.09 4.5 T 8 -134.5546920 -0.167131E-06 0.196E-03 0.09 5.4 T 9 -134.5546921 -0.163772E-06 0.448E-04 0.09 23.5 T 10 -134.5546921 0.687163E-08 0.576E-04 0.09 18.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.5996013 Eh change -0.2193360E-04 Eh gradient norm : 0.0012227 Eh/α predicted -0.9349990E-05 ( -57.37%) displ. norm : 0.1780628 α lambda -0.1942901E-04 maximum displ.: 0.1142110 α in ANC's #2, #6, #5, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -134.5542548 -0.134554E+03 0.372E-02 0.09 0.0 T 2 -134.5517382 0.251661E-02 0.254E-01 0.12 1.0 T 3 -134.5542715 -0.253332E-02 0.202E-02 0.09 1.0 T 4 -134.5541465 0.125039E-03 0.391E-02 0.09 1.0 T 5 -134.5541177 0.287076E-04 0.511E-02 0.08 1.0 T 6 -134.5542906 -0.172860E-03 0.347E-03 0.09 3.0 T 7 -134.5542902 0.369593E-06 0.398E-03 0.09 2.6 T 8 -134.5542921 -0.188003E-05 0.805E-04 0.09 13.1 T 9 -134.5542921 -0.328525E-07 0.388E-04 0.09 27.2 T 10 -134.5542922 -0.536375E-08 0.226E-04 0.09 46.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.5996250 Eh change -0.2374506E-04 Eh gradient norm : 0.0006929 Eh/α predicted -0.9854070E-05 ( -58.50%) displ. norm : 0.1897507 α lambda -0.1844186E-04 maximum displ.: 0.1228311 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -134.5540582 -0.134554E+03 0.317E-02 0.09 0.0 T 2 -134.5530336 0.102463E-02 0.163E-01 0.11 1.0 T 3 -134.5540507 -0.101715E-02 0.243E-02 0.09 1.0 T 4 -134.5538286 0.222068E-03 0.471E-02 0.09 1.0 T 5 -134.5540222 -0.193530E-03 0.298E-02 0.09 1.0 T 6 -134.5540704 -0.481882E-04 0.619E-03 0.09 1.7 T 7 -134.5540716 -0.127983E-05 0.262E-03 0.09 4.0 T 8 -134.5540720 -0.388320E-06 0.155E-03 0.09 6.8 T 9 -134.5540721 -0.114531E-06 0.493E-04 0.09 21.4 T 10 -134.5540721 0.485957E-08 0.533E-04 0.09 19.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.5996472 Eh change -0.2218611E-04 Eh gradient norm : 0.0008714 Eh/α predicted -0.9369379E-05 ( -57.77%) displ. norm : 0.1876595 α lambda -0.1660017E-04 maximum displ.: 0.1225985 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -134.5541959 -0.134554E+03 0.485E-02 0.09 0.0 T 2 -134.5501750 0.402088E-02 0.326E-01 0.13 1.0 T 3 -134.5542549 -0.407987E-02 0.178E-02 0.09 1.0 T 4 -134.5541562 0.986630E-04 0.386E-02 0.09 1.0 T 5 -134.5541228 0.333976E-04 0.406E-02 0.09 1.0 T 6 -134.5542568 -0.134032E-03 0.380E-03 0.09 2.8 T 7 -134.5542576 -0.730327E-06 0.186E-03 0.09 5.7 T 8 -134.5542578 -0.246347E-06 0.168E-03 0.09 6.3 T 9 -134.5542580 -0.191008E-06 0.377E-04 0.09 27.9 T 10 -134.5542580 0.688789E-08 0.557E-04 0.09 18.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5996672 Eh change -0.1993987E-04 Eh gradient norm : 0.0009914 Eh/α predicted -0.8433059E-05 ( -57.71%) displ. norm : 0.1744618 α lambda -0.1470050E-04 maximum displ.: 0.1157920 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -134.5541933 -0.134554E+03 0.349E-02 0.09 0.0 T 2 -134.5527171 0.147616E-02 0.192E-01 0.11 1.0 T 3 -134.5542075 -0.149032E-02 0.205E-02 0.09 1.0 T 4 -134.5540283 0.179170E-03 0.512E-02 0.09 1.0 T 5 -134.5541740 -0.145767E-03 0.200E-02 0.09 1.0 T 6 -134.5542112 -0.371944E-04 0.349E-03 0.09 3.0 T 7 -134.5542119 -0.620236E-06 0.181E-03 0.09 5.8 T 8 -134.5542120 -0.157902E-06 0.727E-04 0.09 14.5 T 9 -134.5542121 -0.307042E-07 0.290E-04 0.09 36.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.052 sec * total energy : -132.5996858 Eh change -0.1863740E-04 Eh gradient norm : 0.0009099 Eh/α predicted -0.7450867E-05 ( -60.02%) displ. norm : 0.1832752 α lambda -0.1618879E-04 maximum displ.: 0.1224096 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -134.5544375 -0.134554E+03 0.364E-02 0.09 0.0 T 2 -134.5533241 0.111346E-02 0.164E-01 0.11 1.0 T 3 -134.5544359 -0.111177E-02 0.284E-02 0.09 1.0 T 4 -134.5539796 0.456277E-03 0.696E-02 0.08 1.0 T 5 -134.5544395 -0.459897E-03 0.200E-02 0.09 1.0 T 6 -134.5544502 -0.107434E-04 0.515E-03 0.09 2.0 T 7 -134.5544514 -0.121290E-05 0.115E-03 0.09 9.1 T 8 -134.5544515 -0.481724E-07 0.105E-03 0.09 10.0 T 9 -134.5544515 -0.695284E-07 0.349E-04 0.09 30.2 T 10 -134.5544515 0.115288E-07 0.623E-04 0.09 16.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.5997068 Eh change -0.2096761E-04 Eh gradient norm : 0.0006874 Eh/α predicted -0.8218979E-05 ( -60.80%) displ. norm : 0.2341367 α lambda -0.2071799E-04 maximum displ.: 0.1560509 α in ANC's #2, #5, #11, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -134.5544819 -0.134554E+03 0.444E-02 0.09 0.0 T 2 -134.5541576 0.324296E-03 0.824E-02 0.10 1.0 T 3 -134.5541007 0.569617E-04 0.102E-01 0.08 1.0 T 4 -134.5532176 0.883073E-03 0.110E-01 0.08 1.0 T 5 -134.5544618 -0.124419E-02 0.322E-02 0.09 1.0 T 6 -134.5544805 -0.187369E-04 0.122E-02 0.09 1.0 T 7 -134.5544868 -0.624614E-05 0.233E-03 0.09 4.5 T 8 -134.5544873 -0.503712E-06 0.132E-03 0.09 8.0 T 9 -134.5544873 -0.472078E-07 0.560E-04 0.09 18.8 T 10 -134.5544873 0.444118E-08 0.586E-04 0.09 18.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.5997329 Eh change -0.2610869E-04 Eh gradient norm : 0.0007120 Eh/α predicted -0.1061397E-04 ( -59.35%) displ. norm : 0.2752742 α lambda -0.2276268E-04 maximum displ.: 0.1837635 α in ANC's #2, #5, #11, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -134.5543097 -0.134554E+03 0.534E-02 0.09 0.0 T 2 -134.5538887 0.420967E-03 0.100E-01 0.10 1.0 T 3 -134.5537961 0.926298E-04 0.119E-01 0.08 1.0 T 4 -134.5539272 -0.131102E-03 0.867E-02 0.08 1.0 T 5 -134.5543129 -0.385732E-03 0.798E-03 0.09 1.3 T 6 -134.5543129 -0.167643E-07 0.658E-03 0.09 1.6 T 7 -134.5543152 -0.224085E-05 0.260E-03 0.09 4.1 T 8 -134.5543154 -0.223394E-06 0.226E-03 0.09 4.7 T 9 -134.5543157 -0.271928E-06 0.250E-03 0.09 4.2 T 10 -134.5543160 -0.317721E-06 0.439E-04 0.09 24.0 T 11 -134.5543160 -0.128055E-07 0.120E-04 0.09 87.9 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.5997619 Eh change -0.2906552E-04 Eh gradient norm : 0.0009329 Eh/α predicted -0.1176736E-04 ( -59.51%) displ. norm : 0.3289570 α lambda -0.2653667E-04 maximum displ.: 0.2203901 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -134.5543063 -0.134554E+03 0.633E-02 0.09 0.0 T 2 -134.5537925 0.513779E-03 0.116E-01 0.10 1.0 T 3 -134.5534885 0.304050E-03 0.150E-01 0.08 1.0 T 4 -134.5540041 -0.515637E-03 0.869E-02 0.08 1.0 T 5 -134.5535649 0.439202E-03 0.824E-02 0.08 1.0 T 6 -134.5543019 -0.736959E-03 0.186E-02 0.09 1.0 T 7 -134.5543141 -0.121684E-04 0.518E-03 0.09 2.0 T 8 -134.5543158 -0.179271E-05 0.156E-03 0.09 6.7 T 9 -134.5543158 0.358743E-07 0.138E-03 0.09 7.7 T 10 -134.5543159 -0.941380E-07 0.694E-04 0.09 15.2 T 11 -134.5543159 -0.254230E-07 0.389E-04 0.09 27.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.5997963 Eh change -0.3435160E-04 Eh gradient norm : 0.0011336 Eh/α predicted -0.1390919E-04 ( -59.51%) displ. norm : 0.3871413 α lambda -0.3122558E-04 maximum displ.: 0.2611908 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -134.5539231 -0.134554E+03 0.735E-02 0.09 0.0 T 2 -134.5536034 0.319730E-03 0.974E-02 0.10 1.0 T 3 -134.5520856 0.151776E-02 0.222E-01 0.07 1.0 T 4 -134.5534520 -0.136635E-02 0.101E-01 0.08 1.0 T 5 -134.5529058 0.546186E-03 0.994E-02 0.08 1.0 T 6 -134.5539092 -0.100343E-02 0.247E-02 0.09 1.0 T 7 -134.5539314 -0.221757E-04 0.639E-03 0.09 1.6 T 8 -134.5539334 -0.200141E-05 0.302E-03 0.09 3.5 T 9 -134.5539337 -0.333781E-06 0.899E-04 0.09 11.7 T 10 -134.5539336 0.804160E-07 0.139E-03 0.09 7.6 T 11 -134.5539338 -0.117086E-06 0.251E-04 0.09 42.0 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.5998373 Eh change -0.4102359E-04 Eh gradient norm : 0.0012838 Eh/α predicted -0.1665602E-04 ( -59.40%) displ. norm : 0.4555423 α lambda -0.3886859E-04 maximum displ.: 0.3097410 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -134.5537199 -0.134554E+03 0.857E-02 0.09 0.0 T 2 -134.5524182 0.130162E-02 0.191E-01 0.11 1.0 T 3 -134.5526790 -0.260723E-03 0.170E-01 0.07 1.0 T 4 -134.5528359 -0.156922E-03 0.121E-01 0.08 1.0 T 5 -134.5525487 0.287231E-03 0.103E-01 0.08 1.0 T 6 -134.5536794 -0.113073E-02 0.415E-02 0.09 1.0 T 7 -134.5537207 -0.413525E-04 0.206E-02 0.09 1.0 T 8 -134.5537506 -0.298932E-04 0.312E-03 0.09 3.4 T 9 -134.5537513 -0.657824E-06 0.176E-03 0.09 6.0 T 10 -134.5537513 -0.201823E-08 0.159E-03 0.09 6.6 T 11 -134.5537514 -0.127505E-06 0.320E-04 0.09 32.9 T 12 -134.5537514 0.366754E-09 0.341E-04 0.09 30.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.052 sec * total energy : -132.5998863 Eh change -0.4901718E-04 Eh gradient norm : 0.0015184 Eh/α predicted -0.2122860E-04 ( -56.69%) displ. norm : 0.4822575 α lambda -0.4290718E-04 maximum displ.: 0.3320486 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -134.5536710 -0.134554E+03 0.870E-02 0.09 0.0 T 2 -134.5526960 0.974992E-03 0.168E-01 0.10 1.0 T 3 -134.5524342 0.261803E-03 0.186E-01 0.07 1.0 T 4 -134.5526419 -0.207704E-03 0.129E-01 0.08 1.0 T 5 -134.5529576 -0.315699E-03 0.789E-02 0.08 1.0 T 6 -134.5536045 -0.646942E-03 0.459E-02 0.09 1.0 T 7 -134.5536819 -0.773769E-04 0.144E-02 0.09 1.0 T 8 -134.5536995 -0.175955E-04 0.277E-03 0.09 3.8 T 9 -134.5536999 -0.454142E-06 0.147E-03 0.09 7.2 T 10 -134.5537000 -0.546459E-07 0.118E-03 0.09 9.0 T 11 -134.5537000 -0.323239E-07 0.552E-04 0.09 19.1 T 12 -134.5537000 -0.157636E-07 0.334E-04 0.09 31.6 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.052 sec * total energy : -132.5999414 Eh change -0.5507370E-04 Eh gradient norm : 0.0016356 Eh/α predicted -0.2367318E-04 ( -57.02%) displ. norm : 0.5044736 α lambda -0.4980561E-04 maximum displ.: 0.3511877 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -134.5538122 -0.134554E+03 0.900E-02 0.08 0.0 T 2 -134.5517382 0.207405E-02 0.245E-01 0.11 1.0 T 3 -134.5529676 -0.122944E-02 0.151E-01 0.07 1.0 T 4 -134.5526774 0.290263E-03 0.132E-01 0.08 1.0 T 5 -134.5533540 -0.676586E-03 0.618E-02 0.08 1.0 T 6 -134.5537406 -0.386599E-03 0.485E-02 0.09 1.0 T 7 -134.5538266 -0.859956E-04 0.163E-02 0.09 1.0 T 8 -134.5538529 -0.263826E-04 0.313E-03 0.09 3.4 T 9 -134.5538535 -0.536442E-06 0.197E-03 0.09 5.4 T 10 -134.5538536 -0.126543E-06 0.918E-04 0.09 11.5 T 11 -134.5538536 -0.151206E-07 0.349E-04 0.09 30.2 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.6000062 Eh change -0.6479324E-04 Eh gradient norm : 0.0015741 Eh/α predicted -0.2772287E-04 ( -57.21%) displ. norm : 0.5897461 α lambda -0.6070681E-04 maximum displ.: 0.4125498 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -134.5536786 -0.134554E+03 0.998E-02 0.08 0.0 T 2 -134.5507256 0.295298E-02 0.292E-01 0.12 1.0 T 3 -134.5528524 -0.212679E-02 0.151E-01 0.07 1.0 T 4 -134.5522127 0.639698E-03 0.147E-01 0.08 1.0 T 5 -134.5533244 -0.111172E-02 0.624E-02 0.08 1.0 T 6 -134.5535915 -0.267099E-03 0.536E-02 0.09 1.0 T 7 -134.5537132 -0.121657E-03 0.127E-02 0.08 1.0 T 8 -134.5537330 -0.198782E-04 0.320E-03 0.08 3.3 T 9 -134.5537333 -0.270146E-06 0.287E-03 0.08 3.7 T 10 -134.5537337 -0.365492E-06 0.988E-04 0.08 10.7 T 11 -134.5537337 -0.278200E-07 0.396E-04 0.08 26.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.6000836 Eh change -0.7743248E-04 Eh gradient norm : 0.0019118 Eh/α predicted -0.3505087E-04 ( -54.73%) displ. norm : 0.6184717 α lambda -0.6933307E-04 maximum displ.: 0.4350956 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -134.5536667 -0.134554E+03 0.103E-01 0.08 0.0 T 2 -134.5506316 0.303508E-02 0.296E-01 0.12 1.0 T 3 -134.5527935 -0.216193E-02 0.158E-01 0.06 1.0 T 4 -134.5529528 -0.159243E-03 0.139E-01 0.09 1.0 T 5 -134.5534213 -0.468516E-03 0.577E-02 0.08 1.0 T 6 -134.5536290 -0.207715E-03 0.364E-02 0.08 1.0 T 7 -134.5537132 -0.841878E-04 0.594E-03 0.08 1.8 T 8 -134.5537114 0.184706E-05 0.598E-03 0.08 1.8 T 9 -134.5537147 -0.333173E-05 0.195E-03 0.08 5.4 T 10 -134.5537142 0.450299E-06 0.312E-03 0.08 3.4 T 11 -134.5537149 -0.628378E-06 0.566E-04 0.08 18.6 T 12 -134.5537149 -0.211577E-07 0.149E-04 0.08 70.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.052 sec * total energy : -132.6001648 Eh change -0.8120533E-04 Eh gradient norm : 0.0019328 Eh/α predicted -0.4056287E-04 ( -50.05%) displ. norm : 0.5654874 α lambda -0.6208457E-04 maximum displ.: 0.3969094 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -134.5542370 -0.134554E+03 0.909E-02 0.07 0.0 T 2 -134.5493234 0.491364E-02 0.368E-01 0.13 1.0 T 3 -134.5541021 -0.477872E-02 0.885E-02 0.07 1.0 T 4 -134.5542458 -0.143778E-03 0.805E-02 0.08 1.0 T 5 -134.5542610 -0.151729E-04 0.237E-02 0.08 1.0 T 6 -134.5542643 -0.326135E-05 0.225E-02 0.08 1.0 T 7 -134.5543138 -0.495122E-04 0.682E-03 0.08 1.5 T 8 -134.5543142 -0.433846E-06 0.478E-03 0.08 2.2 T 9 -134.5543162 -0.198699E-05 0.867E-04 0.08 12.2 T 10 -134.5543162 0.167712E-07 0.817E-04 0.08 12.9 T 11 -134.5543163 -0.742390E-07 0.243E-04 0.08 43.3 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.6002362 Eh change -0.7140684E-04 Eh gradient norm : 0.0020028 Eh/α predicted -0.3545962E-04 ( -50.34%) displ. norm : 0.4607732 α lambda -0.7419567E-04 maximum displ.: 0.3273844 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -134.5531472 -0.134553E+03 0.747E-02 0.07 0.0 T 2 -134.5502591 0.288809E-02 0.273E-01 0.11 1.0 T 3 -134.5529988 -0.273969E-02 0.811E-02 0.07 1.0 T 4 -134.5521443 0.854479E-03 0.902E-02 0.06 1.0 T 5 -134.5526951 -0.550722E-03 0.924E-02 0.08 1.0 T 6 -134.5531710 -0.475932E-03 0.205E-02 0.08 1.0 T 7 -134.5531863 -0.153281E-04 0.655E-03 0.08 1.6 T 8 -134.5531902 -0.389006E-05 0.124E-03 0.08 8.5 T 9 -134.5531901 0.126687E-06 0.169E-03 0.08 6.2 T 10 -134.5531902 -0.162475E-06 0.601E-04 0.08 17.5 T 11 -134.5531903 -0.892473E-08 0.340E-04 0.08 31.0 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.6002987 Eh change -0.6245507E-04 Eh gradient norm : 0.0021826 Eh/α predicted -0.4497985E-04 ( -27.98%) displ. norm : 0.4133362 α lambda -0.9422981E-04 maximum displ.: 0.2902881 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -134.5562637 -0.134556E+03 0.573E-02 0.07 0.0 T 2 -134.5555601 0.703590E-03 0.129E-01 0.09 1.0 T 3 -134.5555436 0.164914E-04 0.138E-01 0.06 1.0 T 4 -134.5560367 -0.493105E-03 0.488E-02 0.07 1.0 T 5 -134.5553888 0.647920E-03 0.956E-02 0.08 1.0 T 6 -134.5562552 -0.866375E-03 0.217E-02 0.08 1.0 T 7 -134.5562764 -0.212316E-04 0.437E-03 0.08 2.4 T 8 -134.5562777 -0.123653E-05 0.886E-04 0.07 11.9 T 9 -134.5562775 0.132997E-06 0.159E-03 0.07 6.6 T 10 -134.5562777 -0.141277E-06 0.604E-04 0.07 17.5 T 11 -134.5562777 -0.128757E-07 0.228E-04 0.07 46.3 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.6003669 Eh change -0.6823825E-04 Eh gradient norm : 0.0031483 Eh/α predicted -0.5517032E-04 ( -19.15%) displ. norm : 0.6043308 α lambda -0.1162188E-03 maximum displ.: 0.4290993 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -134.5524723 -0.134552E+03 0.930E-02 0.07 0.0 T 2 -134.5485704 0.390186E-02 0.310E-01 0.12 1.0 T 3 -134.5522791 -0.370873E-02 0.103E-01 0.07 1.0 T 4 -134.5510868 0.119237E-02 0.120E-01 0.05 1.0 T 5 -134.5512332 -0.146453E-03 0.136E-01 0.08 1.0 T 6 -134.5524679 -0.123467E-02 0.396E-02 0.08 1.0 T 7 -134.5525240 -0.561135E-04 0.154E-02 0.08 1.0 T 8 -134.5525398 -0.157449E-04 0.283E-03 0.07 3.7 T 9 -134.5525398 -0.693998E-07 0.195E-03 0.07 5.4 T 10 -134.5525400 -0.130552E-06 0.220E-03 0.07 4.8 T 11 -134.5525401 -0.189352E-06 0.379E-04 0.07 27.8 T 12 -134.5525401 -0.384654E-08 0.514E-04 0.07 20.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.052 sec * total energy : -132.6004507 Eh change -0.8375875E-04 Eh gradient norm : 0.0032236 Eh/α predicted -0.7934066E-04 ( -5.27%) displ. norm : 0.4003894 α lambda -0.8641971E-04 maximum displ.: 0.2815023 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -134.5524112 -0.134552E+03 0.574E-02 0.07 0.0 T 2 -134.5519912 0.419953E-03 0.105E-01 0.09 1.0 T 3 -134.5512730 0.718248E-03 0.172E-01 0.05 1.0 T 4 -134.5524065 -0.113358E-02 0.379E-02 0.07 1.0 T 5 -134.5523224 0.841318E-04 0.297E-02 0.08 1.0 T 6 -134.5524217 -0.993049E-04 0.395E-03 0.07 2.7 T 7 -134.5524211 0.587836E-06 0.578E-03 0.07 1.8 T 8 -134.5524229 -0.177257E-05 0.109E-03 0.07 9.7 T 9 -134.5524230 -0.744678E-07 0.561E-04 0.07 18.8 T 10 -134.5524230 -0.708283E-08 0.485E-04 0.07 21.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.6005204 Eh change -0.6967716E-04 Eh gradient norm : 0.0028179 Eh/α predicted -0.5014144E-04 ( -28.04%) displ. norm : 0.3285947 α lambda -0.1007269E-03 maximum displ.: 0.2123384 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -134.5552006 -0.134555E+03 0.533E-02 0.08 0.0 T 2 -134.5538338 0.136680E-02 0.201E-01 0.05 1.0 T 3 -134.5546641 -0.830277E-03 0.115E-01 0.09 1.0 T 4 -134.5551864 -0.522234E-03 0.382E-02 0.07 1.0 T 5 -134.5550544 0.131976E-03 0.403E-02 0.07 1.0 T 6 -134.5551913 -0.136896E-03 0.176E-02 0.08 1.0 T 7 -134.5552214 -0.301398E-04 0.434E-03 0.07 2.4 T 8 -134.5552222 -0.814603E-06 0.178E-03 0.07 5.9 T 9 -134.5552225 -0.245110E-06 0.949E-04 0.07 11.1 T 10 -134.5552225 -0.263426E-07 0.730E-04 0.07 14.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.6005925 Eh change -0.7207872E-04 Eh gradient norm : 0.0024960 Eh/α predicted -0.5580376E-04 ( -22.58%) displ. norm : 0.3857083 α lambda -0.7401082E-04 maximum displ.: 0.2723712 α in ANC's #2, #1, #3, ... * RMSD in coord.: 0.8542880 α energy gain -0.1406045E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9817452733615541E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010122 0.010379 0.010454 0.010536 0.010746 0.010922 0.011345 0.011474 0.011699 0.011813 0.011979 Highest eigenvalues 2.103311 2.145221 2.151046 2.244166 2.249086 2.251349 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ 1 -134.5543331 -0.134554E+03 0.584E-02 0.07 0.0 T 2 -134.5539707 0.362358E-03 0.109E-01 0.06 1.0 T 3 -134.5535419 0.428804E-03 0.141E-01 0.09 1.0 T 4 -134.5542125 -0.670654E-03 0.693E-02 0.07 1.0 T 5 -134.5540126 0.199947E-03 0.559E-02 0.06 1.0 T 6 -134.5543253 -0.312673E-03 0.155E-02 0.08 1.0 T 7 -134.5543412 -0.159342E-04 0.456E-03 0.07 2.3 T 8 -134.5543428 -0.160615E-05 0.166E-03 0.07 6.3 T 9 -134.5543429 -0.134019E-06 0.955E-04 0.07 11.0 T 10 -134.5543430 -0.271774E-07 0.901E-04 0.07 11.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.6006504 Eh change -0.5794272E-04 Eh gradient norm : 0.0023255 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0403995 α lambda -0.3059859E-04 maximum displ.: 0.0224030 α in ANC's #1, #19, #12, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ 1 -134.5551341 -0.134555E+03 0.159E-02 0.07 0.0 T 2 -134.5544576 0.676455E-03 0.129E-01 0.06 1.0 T 3 -134.5551370 -0.679407E-03 0.138E-02 0.07 1.0 T 4 -134.5551351 0.194132E-05 0.105E-02 0.07 1.0 T 5 -134.5550668 0.683239E-04 0.289E-02 0.08 1.0 T 6 -134.5551401 -0.732856E-04 0.342E-03 0.07 3.1 T 7 -134.5551403 -0.266182E-06 0.200E-03 0.07 5.3 T 8 -134.5551405 -0.211574E-06 0.245E-04 0.07 43.1 T 9 -134.5551405 -0.462222E-09 0.255E-04 0.07 41.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.6006765 Eh change -0.2613536E-04 Eh gradient norm : 0.0011636 Eh/α predicted -0.1547220E-04 ( -40.80%) displ. norm : 0.2105074 α lambda -0.7305999E-04 maximum displ.: 0.1127666 α in ANC's #1, #19, #12, ... ........................................................................ .............................. CYCLE 153 .............................. ........................................................................ 1 -134.5566882 -0.134557E+03 0.840E-02 0.08 0.0 T 2 -134.5310349 0.256533E-01 0.776E-01 0.01 1.0 T 3 -134.5567847 -0.257498E-01 0.835E-02 0.08 1.0 T 4 -134.5567976 -0.129399E-04 0.430E-02 0.07 1.0 T 5 -134.5556786 0.111901E-02 0.105E-01 0.09 1.0 T 6 -134.5568466 -0.116797E-02 0.291E-02 0.08 1.0 T 7 -134.5568817 -0.351445E-04 0.641E-03 0.07 1.6 T 8 -134.5568835 -0.178548E-05 0.210E-03 0.07 5.0 T 9 -134.5568835 0.229785E-07 0.203E-03 0.07 5.2 T 10 -134.5568836 -0.859680E-07 0.158E-03 0.07 6.7 T 11 -134.5568837 -0.103122E-06 0.408E-04 0.07 25.8 T 12 -134.5568837 -0.788145E-08 0.134E-04 0.07 78.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.052 sec * total energy : -132.6007390 Eh change -0.6242950E-04 Eh gradient norm : 0.0031875 Eh/α predicted -0.3725146E-04 ( -40.33%) displ. norm : 0.0838157 α lambda -0.2993392E-04 maximum displ.: 0.0493160 α in ANC's #1, #19, #12, ... ........................................................................ .............................. CYCLE 154 .............................. ........................................................................ 1 -134.5564322 -0.134556E+03 0.269E-02 0.07 0.0 T 2 -134.5548349 0.159725E-02 0.197E-01 0.05 1.0 T 3 -134.5564392 -0.160422E-02 0.252E-02 0.07 1.0 T 4 -134.5564371 0.210307E-05 0.170E-02 0.07 1.0 T 5 -134.5562677 0.169365E-03 0.414E-02 0.08 1.0 T 6 -134.5564461 -0.178392E-03 0.259E-03 0.07 4.1 T 7 -134.5564463 -0.224143E-06 0.112E-03 0.07 9.4 T 8 -134.5564463 -0.137451E-07 0.391E-04 0.07 26.9 T 9 -134.5564463 -0.668456E-08 0.343E-04 0.07 30.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.052 sec * total energy : -132.6007650 Eh change -0.2608260E-04 Eh gradient norm : 0.0024790 Eh/α predicted -0.1507246E-04 ( -42.21%) displ. norm : 0.1646757 α lambda -0.5284559E-04 maximum displ.: 0.0987781 α in ANC's #1, #12, #19, ... ........................................................................ .............................. CYCLE 155 .............................. ........................................................................ 1 -134.5553628 -0.134555E+03 0.554E-02 0.08 0.0 T 2 -134.5459542 0.940864E-02 0.475E-01 0.03 1.0 T 3 -134.5554051 -0.945093E-02 0.467E-02 0.08 1.0 T 4 -134.5553851 0.199980E-04 0.361E-02 0.07 1.0 T 5 -134.5548346 0.550519E-03 0.756E-02 0.09 1.0 T 6 -134.5554294 -0.594811E-03 0.109E-02 0.07 1.0 T 7 -134.5554335 -0.412812E-05 0.384E-03 0.07 2.7 T 8 -134.5554343 -0.771451E-06 0.872E-04 0.07 12.1 T 9 -134.5554343 0.276164E-07 0.906E-04 0.07 11.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.052 sec * total energy : -132.6008020 Eh change -0.3694054E-04 Eh gradient norm : 0.0010849 Eh/α predicted -0.2714676E-04 ( -26.51%) displ. norm : 0.1547369 α lambda -0.1977014E-04 maximum displ.: 0.1015424 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 156 .............................. ........................................................................ 1 -134.5548686 -0.134555E+03 0.464E-02 0.08 0.0 T 2 -134.5492013 0.566737E-02 0.376E-01 0.04 1.0 T 3 -134.5548808 -0.567951E-02 0.403E-02 0.08 1.0 T 4 -134.5548527 0.280559E-04 0.343E-02 0.07 1.0 T 5 -134.5544369 0.415811E-03 0.698E-02 0.09 1.0 T 6 -134.5549118 -0.474928E-03 0.988E-03 0.07 1.1 T 7 -134.5549156 -0.375963E-05 0.343E-03 0.07 3.1 T 8 -134.5549161 -0.513922E-06 0.817E-04 0.07 12.9 T 9 -134.5549161 -0.199640E-07 0.693E-04 0.07 15.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.052 sec * total energy : -132.6008219 Eh change -0.1991456E-04 Eh gradient norm : 0.0015902 Eh/α predicted -0.9990443E-05 ( -49.83%) displ. norm : 0.0737672 α lambda -0.1391803E-04 maximum displ.: 0.0523367 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 157 .............................. ........................................................................ 1 -134.5553064 -0.134555E+03 0.165E-02 0.07 0.0 T 2 -134.5547100 0.596410E-03 0.126E-01 0.06 1.0 T 3 -134.5553003 -0.590222E-03 0.135E-02 0.08 1.0 T 4 -134.5552770 0.232790E-04 0.204E-02 0.07 1.0 T 5 -134.5553055 -0.285556E-04 0.125E-02 0.07 1.0 T 6 -134.5553128 -0.724054E-05 0.303E-03 0.07 3.5 T 7 -134.5553136 -0.784717E-06 0.122E-03 0.07 8.7 T 8 -134.5553136 -0.299618E-07 0.801E-04 0.07 13.2 T 9 -134.5553136 -0.383817E-07 0.123E-04 0.07 85.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.052 sec * total energy : -132.6008402 Eh change -0.1832341E-04 Eh gradient norm : 0.0012661 Eh/α predicted -0.6979791E-05 ( -61.91%) displ. norm : 0.1283897 α lambda -0.2412476E-04 maximum displ.: 0.0859057 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 158 .............................. ........................................................................ 1 -134.5557637 -0.134556E+03 0.179E-02 0.07 0.0 T 2 -134.5553102 0.453514E-03 0.819E-02 0.09 1.0 T 3 -134.5557438 -0.433584E-03 0.231E-02 0.07 1.0 T 4 -134.5557403 0.353935E-05 0.208E-02 0.07 1.0 T 5 -134.5557510 -0.107544E-04 0.178E-02 0.07 1.0 T 6 -134.5557703 -0.192416E-04 0.581E-03 0.07 1.8 T 7 -134.5557748 -0.453947E-05 0.615E-04 0.07 17.1 T 8 -134.5557748 0.113884E-07 0.711E-04 0.07 14.8 T 9 -134.5557748 -0.150083E-07 0.225E-04 0.07 46.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.6008679 Eh change -0.2768739E-04 Eh gradient norm : 0.0009326 Eh/α predicted -0.1215557E-04 ( -56.10%) displ. norm : 0.1483836 α lambda -0.1893823E-04 maximum displ.: 0.1012275 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 159 .............................. ........................................................................ 1 -134.5559610 -0.134556E+03 0.257E-02 0.07 0.0 T 2 -134.5547493 0.121169E-02 0.181E-01 0.06 1.0 T 3 -134.5559360 -0.118675E-02 0.259E-02 0.08 1.0 T 4 -134.5558354 0.100594E-03 0.375E-02 0.07 1.0 T 5 -134.5559731 -0.137680E-03 0.128E-02 0.07 1.0 T 6 -134.5559653 0.781018E-05 0.102E-02 0.07 1.0 T 7 -134.5559738 -0.847668E-05 0.266E-03 0.07 4.0 T 8 -134.5559742 -0.434234E-06 0.113E-03 0.07 9.4 T 9 -134.5559743 -0.646730E-07 0.346E-04 0.07 30.5 T 10 -134.5559743 -0.818517E-09 0.229E-04 0.07 46.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.6008897 Eh change -0.2181666E-04 Eh gradient norm : 0.0012732 Eh/α predicted -0.9564740E-05 ( -56.16%) displ. norm : 0.1448334 α lambda -0.1642925E-04 maximum displ.: 0.0989018 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 160 .............................. ........................................................................ 1 -134.5562196 -0.134556E+03 0.164E-02 0.07 0.0 T 2 -134.5560664 0.153167E-03 0.522E-02 0.08 1.0 T 3 -134.5561870 -0.120538E-03 0.331E-02 0.07 1.0 T 4 -134.5562056 -0.186838E-04 0.168E-02 0.07 1.0 T 5 -134.5562058 -0.190470E-06 0.143E-02 0.07 1.0 T 6 -134.5562229 -0.170960E-04 0.225E-03 0.07 4.7 T 7 -134.5562230 -0.125519E-06 0.122E-03 0.07 8.7 T 8 -134.5562231 -0.756281E-07 0.396E-04 0.07 26.6 T 9 -134.5562231 -0.847348E-08 0.198E-04 0.07 53.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.6009109 Eh change -0.2119098E-04 Eh gradient norm : 0.0011746 Eh/α predicted -0.8295245E-05 ( -60.85%) displ. norm : 0.1826194 α lambda -0.2118268E-04 maximum displ.: 0.1237368 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 161 .............................. ........................................................................ 1 -134.5561413 -0.134556E+03 0.244E-02 0.07 0.0 T 2 -134.5551751 0.966171E-03 0.158E-01 0.06 1.0 T 3 -134.5561290 -0.953839E-03 0.244E-02 0.08 1.0 T 4 -134.5561118 0.171497E-04 0.251E-02 0.07 1.0 T 5 -134.5560808 0.310564E-04 0.273E-02 0.08 1.0 T 6 -134.5561500 -0.692396E-04 0.253E-03 0.07 4.2 T 7 -134.5561508 -0.734788E-06 0.142E-03 0.07 7.4 T 8 -134.5561510 -0.257582E-06 0.458E-04 0.07 23.0 T 9 -134.5561510 -0.744683E-08 0.233E-04 0.07 45.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.052 sec * total energy : -132.6009394 Eh change -0.2843491E-04 Eh gradient norm : 0.0007439 Eh/α predicted -0.1074878E-04 ( -62.20%) displ. norm : 0.2768972 α lambda -0.3007623E-04 maximum displ.: 0.1862208 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 162 .............................. ........................................................................ 1 -134.5559005 -0.134556E+03 0.316E-02 0.07 0.0 T 2 -134.5551312 0.769352E-03 0.144E-01 0.06 1.0 T 3 -134.5558304 -0.699222E-03 0.472E-02 0.08 1.0 T 4 -134.5558371 -0.669644E-05 0.344E-02 0.07 1.0 T 5 -134.5556783 0.158829E-03 0.479E-02 0.08 1.0 T 6 -134.5559104 -0.232088E-03 0.282E-03 0.07 3.7 T 7 -134.5559108 -0.403320E-06 0.279E-03 0.07 3.8 T 8 -134.5559113 -0.549027E-06 0.505E-04 0.07 20.9 T 9 -134.5559113 0.928401E-08 0.490E-04 0.07 21.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.6009785 Eh change -0.3913357E-04 Eh gradient norm : 0.0008062 Eh/α predicted -0.1555129E-04 ( -60.26%) displ. norm : 0.3890228 α lambda -0.3675086E-04 maximum displ.: 0.2610640 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 163 .............................. ........................................................................ 1 -134.5555040 -0.134556E+03 0.488E-02 0.07 0.0 T 2 -134.5505924 0.491151E-02 0.352E-01 0.04 1.0 T 3 -134.5554706 -0.487814E-02 0.466E-02 0.08 1.0 T 4 -134.5553982 0.723864E-04 0.478E-02 0.06 1.0 T 5 -134.5551084 0.289793E-03 0.739E-02 0.09 1.0 T 6 -134.5555463 -0.437872E-03 0.741E-03 0.07 1.4 T 7 -134.5555493 -0.303446E-05 0.260E-03 0.07 4.1 T 8 -134.5555498 -0.522053E-06 0.121E-03 0.07 8.7 T 9 -134.5555499 -0.370960E-07 0.806E-04 0.07 13.1 T 10 -134.5555499 -0.311585E-07 0.704E-04 0.07 15.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.6010243 Eh change -0.4579991E-04 Eh gradient norm : 0.0013666 Eh/α predicted -0.1961224E-04 ( -57.18%) displ. norm : 0.4054197 α lambda -0.3338304E-04 maximum displ.: 0.2724547 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 164 .............................. ........................................................................ 1 -134.5553349 -0.134555E+03 0.410E-02 0.07 0.0 T 2 -134.5538075 0.152740E-02 0.194E-01 0.06 1.0 T 3 -134.5552511 -0.144358E-02 0.531E-02 0.08 1.0 T 4 -134.5551137 0.137381E-03 0.576E-02 0.06 1.0 T 5 -134.5548346 0.279062E-03 0.873E-02 0.09 1.0 T 6 -134.5553590 -0.524413E-03 0.717E-03 0.07 1.5 T 7 -134.5553608 -0.176528E-05 0.223E-03 0.07 4.7 T 8 -134.5553610 -0.224232E-06 0.193E-03 0.07 5.5 T 9 -134.5553611 -0.110834E-06 0.999E-04 0.07 10.5 T 10 -134.5553612 -0.529241E-07 0.646E-04 0.07 16.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -132.6010657 Eh change -0.4137227E-04 Eh gradient norm : 0.0015781 Eh/α predicted -0.1791290E-04 ( -56.70%) displ. norm : 0.3629029 α lambda -0.2954707E-04 maximum displ.: 0.2444256 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 165 .............................. ........................................................................ 1 -134.5557237 -0.134556E+03 0.374E-02 0.07 0.0 T 2 -134.5537046 0.201907E-02 0.222E-01 0.05 1.0 T 3 -134.5556780 -0.197333E-02 0.380E-02 0.07 1.0 T 4 -134.5555464 0.131573E-03 0.511E-02 0.06 1.0 T 5 -134.5553226 0.223746E-03 0.830E-02 0.08 1.0 T 6 -134.5557494 -0.426785E-03 0.815E-03 0.07 1.3 T 7 -134.5557519 -0.252415E-05 0.308E-03 0.07 3.4 T 8 -134.5557526 -0.665997E-06 0.117E-03 0.07 9.0 T 9 -134.5557526 -0.286900E-08 0.136E-03 0.07 7.7 T 10 -134.5557527 -0.115307E-06 0.605E-04 0.07 17.4 T 11 -134.5557527 -0.788609E-08 0.362E-04 0.07 29.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.6011039 Eh change -0.3819068E-04 Eh gradient norm : 0.0012493 Eh/α predicted -0.1564286E-04 ( -59.04%) displ. norm : 0.4322105 α lambda -0.3857951E-04 maximum displ.: 0.2899303 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 166 .............................. ........................................................................ 1 -134.5561695 -0.134556E+03 0.402E-02 0.07 0.0 T 2 -134.5553903 0.779291E-03 0.120E-01 0.06 1.0 T 3 -134.5560899 -0.699678E-03 0.562E-02 0.08 1.0 T 4 -134.5556791 0.410858E-03 0.813E-02 0.05 1.0 T 5 -134.5555630 0.116062E-03 0.103E-01 0.08 1.0 T 6 -134.5561840 -0.621005E-03 0.135E-02 0.07 1.0 T 7 -134.5561890 -0.499490E-05 0.101E-02 0.07 1.0 T 8 -134.5561930 -0.402520E-05 0.265E-03 0.07 4.0 T 9 -134.5561930 0.436931E-07 0.260E-03 0.07 4.1 T 10 -134.5561934 -0.391347E-06 0.648E-04 0.07 16.3 T 11 -134.5561934 -0.495359E-08 0.415E-04 0.07 25.4 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.6011534 Eh change -0.4955560E-04 Eh gradient norm : 0.0007903 Eh/α predicted -0.2089236E-04 ( -57.84%) displ. norm : 0.5727905 α lambda -0.5059254E-04 maximum displ.: 0.3810411 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 167 .............................. ........................................................................ 1 -134.5559741 -0.134556E+03 0.553E-02 0.07 0.0 T 2 -134.5534246 0.254946E-02 0.241E-01 0.05 1.0 T 3 -134.5559188 -0.249423E-02 0.492E-02 0.08 1.0 T 4 -134.5553698 0.549025E-03 0.894E-02 0.06 1.0 T 5 -134.5552002 0.169595E-03 0.117E-01 0.09 1.0 T 6 -134.5559918 -0.791590E-03 0.185E-02 0.07 1.0 T 7 -134.5559979 -0.608149E-05 0.182E-02 0.07 1.0 T 8 -134.5560105 -0.126050E-04 0.500E-03 0.07 2.1 T 9 -134.5560102 0.322845E-06 0.547E-03 0.07 1.9 T 10 -134.5560118 -0.166594E-05 0.141E-03 0.07 7.5 T 11 -134.5560119 -0.601764E-07 0.729E-04 0.07 14.5 T 12 -134.5560119 -0.420930E-07 0.192E-04 0.07 54.8 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.052 sec * total energy : -132.6012125 Eh change -0.5912979E-04 Eh gradient norm : 0.0010848 Eh/α predicted -0.2898652E-04 ( -50.98%) displ. norm : 0.5663728 α lambda -0.4407265E-04 maximum displ.: 0.3730640 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 168 .............................. ........................................................................ 1 -134.5559337 -0.134556E+03 0.554E-02 0.07 0.0 T 2 -134.5554432 0.490556E-03 0.982E-02 0.06 1.0 T 3 -134.5555144 -0.712582E-04 0.116E-01 0.08 1.0 T 4 -134.5554391 0.753765E-04 0.799E-02 0.06 1.0 T 5 -134.5551898 0.249289E-03 0.115E-01 0.09 1.0 T 6 -134.5559350 -0.745204E-03 0.178E-02 0.07 1.0 T 7 -134.5559361 -0.110168E-05 0.161E-02 0.07 1.0 T 8 -134.5559465 -0.104565E-04 0.470E-03 0.07 2.2 T 9 -134.5559467 -0.158445E-06 0.430E-03 0.07 2.5 T 10 -134.5559479 -0.121827E-05 0.748E-04 0.07 14.1 T 11 -134.5559479 0.622362E-07 0.968E-04 0.07 10.9 T 12 -134.5559479 -0.754089E-07 0.150E-04 0.07 70.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.052 sec * total energy : -132.6012649 Eh change -0.5238765E-04 Eh gradient norm : 0.0014523 Eh/α predicted -0.2517967E-04 ( -51.94%) displ. norm : 0.5882201 α lambda -0.4370728E-04 maximum displ.: 0.3828060 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 169 .............................. ........................................................................ 1 -134.5556779 -0.134556E+03 0.645E-02 0.07 0.0 T 2 -134.5507797 0.489821E-02 0.318E-01 0.03 1.0 T 3 -134.5557084 -0.492872E-02 0.405E-02 0.07 1.0 T 4 -134.5544431 0.126536E-02 0.146E-01 0.09 1.0 T 5 -134.5553913 -0.948223E-03 0.727E-02 0.08 1.0 T 6 -134.5557087 -0.317440E-03 0.152E-02 0.07 1.0 T 7 -134.5557097 -0.955480E-06 0.102E-02 0.07 1.0 T 8 -134.5557164 -0.672689E-05 0.319E-03 0.07 3.3 T 9 -134.5557163 0.750125E-07 0.259E-03 0.07 4.1 T 10 -134.5557168 -0.503900E-06 0.647E-04 0.07 16.3 T 11 -134.5557168 0.233462E-07 0.650E-04 0.07 16.2 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.6013219 Eh change -0.5696764E-04 Eh gradient norm : 0.0014979 Eh/α predicted -0.2521639E-04 ( -55.74%) displ. norm : 0.7726927 α lambda -0.6131095E-04 maximum displ.: 0.4970146 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 170 .............................. ........................................................................ 1 -134.5548327 -0.134555E+03 0.902E-02 0.08 0.0 T 2 -134.5439686 0.108640E-01 0.461E-01 0.01 1.0 T 3 -134.5548935 -0.109248E-01 0.612E-02 0.07 1.0 T 4 -134.5527374 0.215610E-02 0.180E-01 0.11 1.0 T 5 -134.5547665 -0.202909E-02 0.504E-02 0.08 1.0 T 6 -134.5548989 -0.132380E-03 0.166E-02 0.07 1.0 T 7 -134.5548988 0.870226E-07 0.121E-02 0.07 1.0 T 8 -134.5549054 -0.663474E-05 0.806E-03 0.07 1.3 T 9 -134.5549086 -0.321240E-05 0.304E-03 0.07 3.5 T 10 -134.5549089 -0.242755E-06 0.155E-03 0.07 6.8 T 11 -134.5549090 -0.167920E-06 0.713E-04 0.07 14.8 T 12 -134.5549090 -0.235550E-07 0.304E-04 0.07 34.7 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.052 sec * total energy : -132.6014026 Eh change -0.8073786E-04 Eh gradient norm : 0.0013173 Eh/α predicted -0.3879195E-04 ( -51.95%) displ. norm : 0.8826237 α lambda -0.7138720E-04 maximum displ.: 0.5625354 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 171 .............................. ........................................................................ 1 -134.5538213 -0.134554E+03 0.117E-01 0.08 0.0 T 2 -134.5193311 0.344902E-01 0.823E-01 0.03 1.0 T 3 -134.5540112 -0.346801E-01 0.732E-02 0.07 1.0 T 4 -134.5521963 0.181494E-02 0.169E-01 0.11 1.0 T 5 -134.5538909 -0.169459E-02 0.568E-02 0.08 1.0 T 6 -134.5540024 -0.111531E-03 0.259E-02 0.08 1.0 T 7 -134.5540344 -0.320110E-04 0.962E-03 0.07 1.1 T 8 -134.5540311 0.335871E-05 0.103E-02 0.07 1.0 T 9 -134.5540373 -0.628089E-05 0.259E-03 0.07 4.1 T 10 -134.5540363 0.104097E-05 0.393E-03 0.07 2.7 T 11 -134.5540375 -0.123980E-05 0.848E-04 0.07 12.4 T 12 -134.5540375 0.554326E-08 0.743E-04 0.07 14.2 T 13 -134.5540375 -0.195606E-07 0.507E-04 0.07 20.8 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.052 sec * total energy : -132.6014938 Eh change -0.9113852E-04 Eh gradient norm : 0.0017383 Eh/α predicted -0.4805471E-04 ( -47.27%) displ. norm : 0.8341045 α lambda -0.7008679E-04 maximum displ.: 0.5236734 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 172 .............................. ........................................................................ 1 -134.5543820 -0.134554E+03 0.123E-01 0.09 0.0 T 2 -134.5100733 0.443087E-01 0.940E-01 0.04 1.0 T 3 -134.5545854 -0.445121E-01 0.808E-02 0.08 1.0 T 4 -134.5534760 0.110940E-02 0.137E-01 0.10 1.0 T 5 -134.5545230 -0.104697E-02 0.599E-02 0.08 1.0 T 6 -134.5546354 -0.112431E-03 0.254E-02 0.08 1.0 T 7 -134.5546570 -0.215761E-04 0.826E-03 0.08 1.3 T 8 -134.5546564 0.607428E-06 0.991E-03 0.08 1.1 T 9 -134.5546611 -0.476196E-05 0.300E-03 0.08 3.5 T 10 -134.5546613 -0.141019E-06 0.251E-03 0.07 4.2 T 11 -134.5546615 -0.276248E-06 0.640E-04 0.07 16.5 T 12 -134.5546615 -0.162995E-07 0.294E-04 0.07 35.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.052 sec * total energy : -132.6015732 Eh change -0.7939884E-04 Eh gradient norm : 0.0020506 Eh/α predicted -0.4588172E-04 ( -42.21%) displ. norm : 0.4922701 α lambda -0.5408590E-04 maximum displ.: 0.3139694 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 173 .............................. ........................................................................ 1 -134.5540630 -0.134554E+03 0.792E-02 0.09 0.0 T 2 -134.5326338 0.214292E-01 0.667E-01 0.01 1.0 T 3 -134.5541606 -0.215269E-01 0.510E-02 0.08 1.0 T 4 -134.5539636 0.197007E-03 0.734E-02 0.09 1.0 T 5 -134.5541737 -0.210077E-03 0.232E-02 0.08 1.0 T 6 -134.5541900 -0.162867E-04 0.144E-02 0.08 1.0 T 7 -134.5541985 -0.849560E-05 0.380E-03 0.08 2.8 T 8 -134.5541971 0.141391E-05 0.661E-03 0.08 1.6 T 9 -134.5541996 -0.256426E-05 0.113E-03 0.08 9.3 T 10 -134.5541996 0.259067E-07 0.117E-03 0.08 9.0 T 11 -134.5541997 -0.441558E-07 0.654E-04 0.08 16.1 T 12 -134.5541997 -0.195777E-07 0.294E-04 0.08 35.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.052 sec * total energy : -132.6016226 Eh change -0.4940792E-04 Eh gradient norm : 0.0022635 Eh/α predicted -0.3360084E-04 ( -31.99%) displ. norm : 0.6609541 α lambda -0.9896039E-04 maximum displ.: 0.4087082 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 174 .............................. ........................................................................ 1 -134.5573723 -0.134557E+03 0.126E-01 0.10 0.0 T 2 -134.4966982 0.606741E-01 0.112E+00 0.05 1.0 T 3 -134.5576029 -0.609047E-01 0.835E-02 0.09 1.0 T 4 -134.5576599 -0.569784E-04 0.850E-02 0.09 1.0 T 5 -134.5577044 -0.445689E-04 0.324E-02 0.09 1.0 T 6 -134.5577375 -0.330219E-04 0.188E-02 0.07 1.0 T 7 -134.5577613 -0.238077E-04 0.807E-03 0.08 1.3 T 8 -134.5577649 -0.366518E-05 0.326E-03 0.08 3.2 T 9 -134.5577652 -0.289507E-06 0.210E-03 0.08 5.0 T 10 -134.5577654 -0.177111E-06 0.125E-03 0.08 8.4 T 11 -134.5577654 -0.320267E-07 0.920E-04 0.08 11.5 T 12 -134.5577655 -0.240384E-07 0.620E-04 0.08 17.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.052 sec * total energy : -132.6017000 Eh change -0.7743714E-04 Eh gradient norm : 0.0020459 Eh/α predicted -0.7110021E-04 ( -8.18%) displ. norm : 0.7688566 α lambda -0.9275967E-04 maximum displ.: 0.4987858 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 175 .............................. ........................................................................ 1 -134.5524827 -0.134552E+03 0.122E-01 0.10 0.0 T 2 -134.5074098 0.450729E-01 0.968E-01 0.03 1.0 T 3 -134.5525984 -0.451886E-01 0.884E-02 0.09 1.0 T 4 -134.5524585 0.139853E-03 0.112E-01 0.09 1.0 T 5 -134.5526354 -0.176875E-03 0.481E-02 0.09 1.0 T 6 -134.5527660 -0.130533E-03 0.100E-02 0.08 1.1 T 7 -134.5527662 -0.283769E-06 0.731E-03 0.08 1.4 T 8 -134.5527658 0.428275E-06 0.771E-03 0.08 1.4 T 9 -134.5527692 -0.334083E-05 0.161E-03 0.08 6.5 T 10 -134.5527686 0.560139E-06 0.328E-03 0.08 3.2 T 11 -134.5527691 -0.557049E-06 0.105E-03 0.08 10.1 T 12 -134.5527692 -0.382260E-07 0.601E-04 0.08 17.5 T 13 -134.5527692 -0.245598E-08 0.484E-04 0.08 21.8 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.052 sec * total energy : -132.6017636 Eh change -0.6357573E-04 Eh gradient norm : 0.0034965 Eh/α predicted -0.7380769E-04 ( 16.09%) displ. norm : 0.3909438 α lambda -0.7059815E-04 maximum displ.: 0.2478921 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 176 .............................. ........................................................................ 1 -134.5544956 -0.134554E+03 0.783E-02 0.09 0.0 T 2 -134.5293383 0.251573E-01 0.733E-01 0.00 1.0 T 3 -134.5546140 -0.252757E-01 0.464E-02 0.09 1.0 T 4 -134.5545880 0.259294E-04 0.620E-02 0.08 1.0 T 5 -134.5546143 -0.262807E-04 0.293E-02 0.09 1.0 T 6 -134.5546610 -0.467139E-04 0.633E-03 0.08 1.7 T 7 -134.5546614 -0.370162E-06 0.411E-03 0.08 2.6 T 8 -134.5546622 -0.823792E-06 0.171E-03 0.08 6.2 T 9 -134.5546623 -0.462022E-07 0.115E-03 0.08 9.1 T 10 -134.5546623 -0.314721E-07 0.743E-04 0.08 14.2 T 11 -134.5546623 -0.275290E-07 0.183E-04 0.08 57.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.6018218 Eh change -0.5817601E-04 Eh gradient norm : 0.0026011 Eh/α predicted -0.4069972E-04 ( -30.04%) displ. norm : 0.5453734 α lambda -0.9571738E-04 maximum displ.: 0.3504535 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 177 .............................. ........................................................................ 1 -134.5564002 -0.134556E+03 0.988E-02 0.10 0.0 T 2 -134.5195876 0.368126E-01 0.873E-01 0.02 1.0 T 3 -134.5565970 -0.370094E-01 0.582E-02 0.09 1.0 T 4 -134.5562914 0.305565E-03 0.105E-01 0.09 1.0 T 5 -134.5564623 -0.170890E-03 0.536E-02 0.10 1.0 T 6 -134.5566387 -0.176369E-03 0.848E-03 0.09 1.2 T 7 -134.5566379 0.764129E-06 0.791E-03 0.09 1.3 T 8 -134.5566400 -0.211102E-05 0.382E-03 0.09 2.8 T 9 -134.5566400 -0.159585E-08 0.322E-03 0.09 3.3 T 10 -134.5566404 -0.425368E-06 0.125E-03 0.09 8.4 T 11 -134.5566405 -0.832025E-07 0.384E-04 0.09 27.5 T 12 -134.5566405 0.118251E-07 0.576E-04 0.09 18.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.052 sec * total energy : -132.6018985 Eh change -0.7674283E-04 Eh gradient norm : 0.0021021 Eh/α predicted -0.6209876E-04 ( -19.08%) displ. norm : 0.6406306 α lambda -0.8946776E-04 maximum displ.: 0.4191087 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 178 .............................. ........................................................................ 1 -134.5563308 -0.134556E+03 0.104E-01 0.10 0.0 T 2 -134.5176877 0.386431E-01 0.883E-01 0.02 1.0 T 3 -134.5565575 -0.388698E-01 0.621E-02 0.09 1.0 T 4 -134.5560521 0.505420E-03 0.117E-01 0.10 1.0 T 5 -134.5562758 -0.223755E-03 0.693E-02 0.10 1.0 T 6 -134.5565825 -0.306677E-03 0.130E-02 0.09 1.0 T 7 -134.5565803 0.218946E-05 0.106E-02 0.09 1.0 T 8 -134.5565846 -0.426570E-05 0.469E-03 0.09 2.2 T 9 -134.5565844 0.150166E-06 0.422E-03 0.09 2.5 T 10 -134.5565852 -0.737227E-06 0.181E-03 0.09 5.8 T 11 -134.5565854 -0.172767E-06 0.625E-04 0.09 16.9 T 12 -134.5565854 0.159022E-08 0.558E-04 0.09 18.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.052 sec * total energy : -132.6019734 Eh change -0.7488232E-04 Eh gradient norm : 0.0024771 Eh/α predicted -0.6309796E-04 ( -15.74%) displ. norm : 0.5612134 α lambda -0.9070680E-04 maximum displ.: 0.3656680 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 179 .............................. ........................................................................ 1 -134.5581966 -0.134558E+03 0.825E-02 0.10 0.0 T 2 -134.5414339 0.167627E-01 0.573E-01 0.01 1.0 T 3 -134.5582897 -0.168558E-01 0.590E-02 0.09 1.0 T 4 -134.5579608 0.328923E-03 0.906E-02 0.10 1.0 T 5 -134.5580376 -0.768503E-04 0.676E-02 0.11 1.0 T 6 -134.5583106 -0.272968E-03 0.207E-02 0.09 1.0 T 7 -134.5583240 -0.133623E-04 0.956E-03 0.09 1.1 T 8 -134.5583268 -0.278891E-05 0.431E-03 0.09 2.4 T 9 -134.5583270 -0.268325E-06 0.308E-03 0.09 3.4 T 10 -134.5583274 -0.359930E-06 0.152E-03 0.09 6.9 T 11 -134.5583275 -0.965522E-07 0.740E-04 0.09 14.3 T 12 -134.5583275 -0.235040E-07 0.307E-04 0.09 34.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.052 sec * total energy : -132.6020437 Eh change -0.7029841E-04 Eh gradient norm : 0.0027179 Eh/α predicted -0.5964504E-04 ( -15.15%) displ. norm : 0.6640509 α lambda -0.8112122E-04 maximum displ.: 0.4413308 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 180 .............................. ........................................................................ 1 -134.5541625 -0.134554E+03 0.868E-02 0.10 0.0 T 2 -134.5419521 0.122104E-01 0.483E-01 0.02 1.0 T 3 -134.5542565 -0.123044E-01 0.574E-02 0.09 1.0 T 4 -134.5530630 0.119347E-02 0.139E-01 0.13 1.0 T 5 -134.5539836 -0.920570E-03 0.666E-02 0.11 1.0 T 6 -134.5542312 -0.247633E-03 0.287E-02 0.10 1.0 T 7 -134.5542503 -0.190206E-04 0.178E-02 0.10 1.0 T 8 -134.5542616 -0.113288E-04 0.864E-03 0.09 1.2 T 9 -134.5542633 -0.174756E-05 0.565E-03 0.09 1.9 T 10 -134.5542648 -0.149135E-05 0.235E-03 0.09 4.5 T 11 -134.5542650 -0.221071E-06 0.101E-03 0.09 10.5 T 12 -134.5542651 -0.516284E-07 0.503E-04 0.09 20.9 T 13 -134.5542651 0.589790E-08 0.522E-04 0.09 20.2 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.052 sec * total energy : -132.6021007 Eh change -0.5704415E-04 Eh gradient norm : 0.0027929 Eh/α predicted -0.5844917E-04 ( 2.46%) displ. norm : 0.3858154 α lambda -0.9520005E-04 maximum displ.: 0.2305709 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 181 .............................. ........................................................................ 1 -134.5592561 -0.134559E+03 0.515E-02 0.09 0.0 T 2 -134.5592428 0.133559E-04 0.679E-02 0.09 1.0 T 3 -134.5592607 -0.179123E-04 0.285E-02 0.09 1.0 T 4 -134.5590567 0.204017E-03 0.711E-02 0.10 1.0 T 5 -134.5591483 -0.916788E-04 0.458E-02 0.08 1.0 T 6 -134.5592639 -0.115543E-03 0.355E-03 0.09 3.0 T 7 -134.5592641 -0.187866E-06 0.189E-03 0.09 5.6 T 8 -134.5592642 -0.106100E-06 0.124E-03 0.09 8.5 T 9 -134.5592643 -0.905588E-07 0.701E-04 0.09 15.0 T 10 -134.5592643 -0.151755E-07 0.555E-04 0.09 19.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.6021458 Eh change -0.4502096E-04 Eh gradient norm : 0.0027283 Eh/α predicted -0.5468760E-04 ( 21.47%) displ. norm : 0.3367650 α lambda -0.4972988E-04 maximum displ.: 0.2221642 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 182 .............................. ........................................................................ 1 -134.5568177 -0.134557E+03 0.474E-02 0.10 0.0 T 2 -134.5536443 0.317344E-02 0.253E-01 0.05 1.0 T 3 -134.5568426 -0.319827E-02 0.316E-02 0.09 1.0 T 4 -134.5564097 0.432883E-03 0.751E-02 0.12 1.0 T 5 -134.5568438 -0.434123E-03 0.176E-02 0.10 1.0 T 6 -134.5568521 -0.832345E-05 0.604E-03 0.09 1.7 T 7 -134.5568524 -0.250006E-06 0.377E-03 0.09 2.8 T 8 -134.5568528 -0.420284E-06 0.185E-03 0.09 5.7 T 9 -134.5568530 -0.217105E-06 0.688E-04 0.09 15.3 T 10 -134.5568530 -0.887246E-08 0.462E-04 0.09 22.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.052 sec * total energy : -132.6021751 Eh change -0.2937992E-04 Eh gradient norm : 0.0025861 Eh/α predicted -0.2768664E-04 ( -5.76%) displ. norm : 0.1588977 α lambda -0.3185443E-04 maximum displ.: 0.0955773 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 183 .............................. ........................................................................ 1 -134.5566540 -0.134557E+03 0.274E-02 0.10 0.0 T 2 -134.5559302 0.723839E-03 0.132E-01 0.07 1.0 T 3 -134.5565952 -0.665030E-03 0.419E-02 0.10 1.0 T 4 -134.5566631 -0.678492E-04 0.145E-02 0.09 1.0 T 5 -134.5566650 -0.197772E-05 0.110E-02 0.09 1.0 T 6 -134.5566663 -0.126842E-05 0.285E-03 0.09 3.7 T 7 -134.5566663 -0.847038E-08 0.137E-03 0.09 7.7 T 8 -134.5566664 -0.707666E-07 0.724E-04 0.09 14.6 T 9 -134.5566664 -0.244416E-07 0.166E-04 0.09 63.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.6021999 Eh change -0.2472252E-04 Eh gradient norm : 0.0024214 Eh/α predicted -0.1633373E-04 ( -33.93%) displ. norm : 0.2165230 α lambda -0.4364298E-04 maximum displ.: 0.1195178 α in ANC's #1, #2, #3, ... * RMSD in coord.: 1.3055447 α energy gain -0.1607399E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9935581290330564E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010126 0.010388 0.010442 0.010611 0.010808 0.011039 0.011186 0.011313 0.011621 0.011786 0.012045 Highest eigenvalues 2.109145 2.149231 2.149632 2.247858 2.250246 2.252374 ........................................................................ .............................. CYCLE 184 .............................. ........................................................................ 1 -134.5581807 -0.134558E+03 0.409E-02 0.10 0.0 T 2 -134.5566172 0.156349E-02 0.197E-01 0.06 1.0 T 3 -134.5580347 -0.141752E-02 0.641E-02 0.11 1.0 T 4 -134.5582002 -0.165420E-03 0.196E-02 0.10 1.0 T 5 -134.5582000 0.185127E-06 0.169E-02 0.09 1.0 T 6 -134.5582043 -0.427431E-05 0.461E-03 0.10 2.3 T 7 -134.5582043 -0.422301E-07 0.222E-03 0.09 4.7 T 8 -134.5582045 -0.195462E-06 0.938E-04 0.10 11.2 T 9 -134.5582045 -0.284055E-07 0.267E-04 0.10 39.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.052 sec * total energy : -132.6022271 Eh change -0.2719887E-04 Eh gradient norm : 0.0020553 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0218515 α lambda -0.1339675E-04 maximum displ.: 0.0108868 α in ANC's #10, #3, #14, ... ........................................................................ .............................. CYCLE 185 .............................. ........................................................................ 1 -134.5588334 -0.134559E+03 0.672E-03 0.10 0.0 T 2 -134.5588204 0.129223E-04 0.207E-02 0.09 1.0 T 3 -134.5588291 -0.863651E-05 0.967E-03 0.10 1.1 T 4 -134.5588285 0.577403E-06 0.897E-03 0.09 1.2 T 5 -134.5588324 -0.393581E-05 0.500E-03 0.10 2.1 T 6 -134.5588337 -0.126659E-05 0.541E-04 0.10 19.5 T 7 -134.5588337 0.211591E-08 0.596E-04 0.10 17.7 T 8 -134.5588337 -0.206182E-07 0.145E-04 0.10 72.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.052 sec * total energy : -132.6022378 Eh change -0.1076806E-04 Eh gradient norm : 0.0010038 Eh/α predicted -0.6979727E-05 ( -35.18%) displ. norm : 0.0763045 α lambda -0.1628590E-04 maximum displ.: 0.0395250 α in ANC's #10, #3, #15, ... ........................................................................ .............................. CYCLE 186 .............................. ........................................................................ 1 -134.5594899 -0.134559E+03 0.177E-02 0.09 0.0 T 2 -134.5592445 0.245414E-03 0.660E-02 0.11 1.0 T 3 -134.5594918 -0.247274E-03 0.109E-02 0.10 1.0 T 4 -134.5593548 0.137020E-03 0.440E-02 0.08 1.0 T 5 -134.5594917 -0.136948E-03 0.130E-02 0.09 1.0 T 6 -134.5594957 -0.400842E-05 0.171E-03 0.09 6.2 T 7 -134.5594958 -0.126940E-06 0.914E-04 0.09 11.5 T 8 -134.5594959 -0.206348E-07 0.567E-04 0.09 18.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.052 sec * total energy : -132.6022494 Eh change -0.1159292E-04 Eh gradient norm : 0.0015078 Eh/α predicted -0.8164143E-05 ( -29.58%) displ. norm : 0.0332778 α lambda -0.4973949E-05 maximum displ.: 0.0149486 α in ANC's #10, #3, #17, ... ........................................................................ .............................. CYCLE 187 .............................. ........................................................................ 1 -134.5590590 -0.134559E+03 0.794E-03 0.09 0.0 T 2 -134.5590582 0.827598E-06 0.877E-03 0.10 1.2 T 3 -134.5590533 0.483360E-05 0.102E-02 0.09 1.0 T 4 -134.5590556 -0.223524E-05 0.108E-02 0.10 1.0 T 5 -134.5590581 -0.252321E-05 0.420E-03 0.10 2.5 T 6 -134.5590592 -0.107622E-05 0.538E-04 0.09 19.6 T 7 -134.5590592 0.104837E-07 0.598E-04 0.09 17.6 T 8 -134.5590592 -0.192861E-07 0.212E-04 0.09 49.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.052 sec * total energy : -132.6022559 Eh change -0.6496756E-05 Eh gradient norm : 0.0009351 Eh/α predicted -0.2703434E-05 ( -58.39%) displ. norm : 0.0892045 α lambda -0.9858408E-05 maximum displ.: 0.0381932 α in ANC's #3, #10, #17, ... ........................................................................ .............................. CYCLE 188 .............................. ........................................................................ 1 -134.5583943 -0.134558E+03 0.287E-02 0.09 0.0 T 2 -134.5570780 0.131630E-02 0.169E-01 0.13 1.0 T 3 -134.5584034 -0.132540E-02 0.192E-02 0.10 1.0 T 4 -134.5582930 0.110426E-03 0.458E-02 0.08 1.0 T 5 -134.5584143 -0.121283E-03 0.157E-02 0.09 1.0 T 6 -134.5584264 -0.120967E-04 0.210E-03 0.09 5.0 T 7 -134.5584258 0.587634E-06 0.342E-03 0.09 3.1 T 8 -134.5584265 -0.724980E-06 0.610E-04 0.09 17.3 T 9 -134.5584265 0.136787E-07 0.683E-04 0.09 15.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.052 sec * total energy : -132.6022640 Eh change -0.8053626E-05 Eh gradient norm : 0.0008748 Eh/α predicted -0.4961523E-05 ( -38.39%) displ. norm : 0.0541851 α lambda -0.3834603E-05 maximum displ.: 0.0241680 α in ANC's #3, #5, #17, ... ........................................................................ .............................. CYCLE 189 .............................. ........................................................................ 1 -134.5584926 -0.134558E+03 0.124E-02 0.09 0.0 T 2 -134.5584792 0.133795E-04 0.247E-02 0.09 1.0 T 3 -134.5584725 0.673569E-05 0.219E-02 0.10 1.0 T 4 -134.5584818 -0.934886E-05 0.153E-02 0.09 1.0 T 5 -134.5584926 -0.107842E-04 0.307E-03 0.09 3.4 T 6 -134.5584927 -0.112332E-06 0.233E-03 0.09 4.5 T 7 -134.5584931 -0.351441E-06 0.585E-04 0.09 18.0 T 8 -134.5584931 -0.136931E-07 0.322E-04 0.09 32.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.052 sec * total energy : -132.6022675 Eh change -0.3558400E-05 Eh gradient norm : 0.0007278 Eh/α predicted -0.1923619E-05 ( -45.94%) displ. norm : 0.0426242 α lambda -0.2621104E-05 maximum displ.: 0.0206086 α in ANC's #3, #5, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 189 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0299729 Eh -18.8083 kcal/mol total RMSD : 3.3573512 a0 1.7766 Å total power (kW/mol): -0.4163697 (step) -2.3948 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 32.860 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 1.272 sec ( 3.871%) ANC generation ... 0 min, 0.064 sec ( 0.193%) coordinate transformation ... 0 min, 0.012 sec ( 0.036%) single point calculation ... 0 min, 31.295 sec ( 95.235%) optimization log ... 0 min, 0.087 sec ( 0.265%) hessian update ... 0 min, 0.012 sec ( 0.037%) rational function ... 0 min, 0.065 sec ( 0.198%) ================ final structure: ================ 90 xtb: 6.5.1 (b24c23e) N -2.80795095696083 0.90437661880361 4.22404269206892 Mo -3.73884039445771 2.37611568241630 5.15027007717473 N -5.05057040926834 1.43070154876540 6.22321732278694 C -4.61633169321051 0.64265782748831 7.35816320471547 C -3.11938963009635 0.38905760174052 7.22894441887889 N -2.48532229553857 1.61244515417789 6.70402611212474 C -1.22358257728360 1.28534478182606 6.03027121786756 C -1.53143998379155 0.47929300484260 4.75795227366697 C -2.30231952680926 2.59372361280384 7.79147601342949 C -2.52747143727386 3.99835414499687 7.23772166415562 N -3.62281628088710 3.93041764187353 6.29540700948872 H -0.71669940919820 0.63789235805428 4.03097724727558 H -1.54281196917674 -0.60217059321868 4.97267403608432 H -0.73720439074991 2.22894725303697 5.75781782733751 H -0.55624426286059 0.71738326493768 6.69163093983451 H -2.75249272830526 4.68939394163759 8.06179529149014 H -1.60873267297355 4.35837491254130 6.74154046049168 H -3.06027820213883 2.40122807150584 8.55388664633466 H -1.31163505188677 2.49436210566928 8.24696001164985 H -5.14244013884218 -0.31979504120685 7.42196225709593 H -4.84348298093978 1.19457299667947 8.28654333375045 H -2.96535289396019 -0.41990018780302 6.51339621215739 H -2.67452748497226 0.09944750310700 8.18735148574947 C -3.26761775690272 0.10779146428251 3.11383178811853 C -4.70569268310748 -0.42216548365542 3.34640032619667 C -5.53875854028142 -0.33835209806236 2.10387276559033 N -5.49893121174768 0.82541202575357 1.46984690999933 C -6.17286579843684 0.94295374545279 0.32021321065907 N -6.87142433580836 0.02500393491236 -0.27241043605618 C -6.97811284903861 -1.16660372850786 0.35801210016405 C -7.75440422916842 -2.18019846309271 -0.23324367983205 C -7.89173885416076 -3.38955089273449 0.39275064110781 C -7.26429593373012 -3.62813788034143 1.62484790696723 C -6.49461234879626 -2.66523236701532 2.21920461556997 C -6.32010216091942 -1.40927907532414 1.60108253597280 C -4.10592594274455 5.21443559040064 5.89141015275951 C -3.09504973371099 5.99584460771217 5.03635477329658 C -2.52414691755299 5.24672037949013 3.86869612169212 N -2.50172438641484 3.90476794798151 3.85327038909560 C -1.91375470377769 3.33933034021853 2.76676707843974 N -1.40185873940481 3.92631737506783 1.73951481974577 C -1.40849349721822 5.28243824413057 1.70902588008933 C -0.84095631106379 5.95065127147153 0.61493357679177 C -0.79898902999871 7.32180101463352 0.60453791297506 C -1.31682591393161 8.04908231948483 1.68466638135465 C -1.88632154080741 7.41645523448624 2.75918908797318 C -1.96181884988269 6.00628894109156 2.80111833498130 C -6.45342777488696 1.75599253835441 6.33013074911014 C -7.39874511251390 0.60931102193544 5.90146864801612 C -7.94778346410881 0.69456535736545 4.50618195137791 N -7.73461280454903 1.78869230611595 3.79710022822555 C -8.30157375996488 1.87391949559231 2.58377681622184 N -9.05447199338084 0.99403161146565 2.00363185726876 C -9.27828556525302 -0.15988505966012 2.67780618391092 C -10.07526595944074 -1.15399245123815 2.08368027238279 C -10.31829547746109 -2.32319821791670 2.75430599151390 C -9.78005479646400 -2.53671724127759 4.03144574163605 C -9.00253531780271 -1.58435824508797 4.63495005581414 C -8.72931459031651 -0.36913700838077 3.97497234373827 H -3.27867930655706 0.70647346763286 2.18894331209631 H -2.59723745623153 -0.74354557141146 2.93880550157301 H -5.16049619134817 0.22213506646720 4.10998319774615 H -4.67309832971626 -1.44121020261992 3.72362706476115 H -6.10731084269005 1.90944326557337 -0.16728757867178 H -8.22993640534291 -1.96389966766265 -1.17662127324697 H -8.48727915486513 -4.16803840965009 -0.05869807352070 H -7.39055587700572 -4.58615323472583 2.10509006820671 H -6.02341173533387 -2.86983903431678 3.16733237531830 H -5.03275362997451 5.06786197369966 5.32055869582058 H -4.35032662834931 5.83182159733154 6.76970409179490 H -3.58740928343754 6.89896062067318 4.67561283124203 H -2.26055537509836 6.31234145641581 5.66996535247660 H -1.84750485779425 2.26238955560440 2.76313612733681 H -0.44076649543631 5.35787269421907 -0.19182764142634 H -0.36055214542212 7.84577545595930 -0.23041554902974 H -1.26252414748928 9.12688156104487 1.66869281415354 H -2.26329288369443 8.00895874919141 3.57595967844198 H -6.68533217746906 2.01322853384053 7.37410772909060 H -6.66785210200489 2.63971613731519 5.72081586315655 H -6.87906443542257 -0.34434264645518 6.01241846749374 H -8.26150751631971 0.58437143659766 6.57288365121099 H -8.11426449307817 2.79372905444729 2.03973263191176 H -10.47683589207250 -0.95940547273300 1.10220555272021 H -10.93236534623028 -3.08672248890199 2.30245376741143 H -9.98744352331552 -3.46404223945148 4.54275357009180 H -8.60266451048774 -1.76099512529146 5.62041339927301 N -5.16715947416003 2.93473941043860 3.40227845973079 H -5.02989259362262 2.28920589441107 2.60541312980478 H -5.10834582403862 3.88034407510446 3.02978029244323 H -6.15159710952121 2.76575432688577 3.66695770162545 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9724 N1-C8=1.4475 N1-C24=1.4417 Mo2-N1=1.9724 Mo2-N3=1.9405 Mo2-N6=2.1374 Mo2-N11=1.9341 Mo2-N39=2.3557 Mo2-N87=2.3254 N3-Mo2=1.9405 N3-C4=1.4483 N3-C48=1.4440 C4-N3=1.4483 C4-C5=1.5238 C4-H20=1.0987 C4-H21=1.1037 C5-C4=1.5238 C5-N6=1.4745 C5-H22=1.0909 C5-H23=1.0956 N6-Mo2=2.1374 N6-C5=1.4745 N6-C7=1.4673 N6-C9=1.4761 C7-N6=1.4673 C7-C8=1.5373 C7-H14=1.0960 C7-H15=1.0979 C8-N1=1.4475 C8-C7=1.5373 C8-H12=1.1034 C8-H13=1.1026 C9-N6=1.4761 C9-C10=1.5265 C9-H18=1.0922 C9-H19=1.0949 C10-C9=1.5265 C10-N11=1.4465 C10-H16=1.0988 C10-H17=1.1045 N11-Mo2=1.9341 N11-C10=1.4465 N11-C36=1.4301 H12-C8=1.1034 H13-C8=1.1026 H14-C7=1.0960 H15-C7=1.0979 H16-C10=1.0988 H17-C10=1.1045 H18-C9=1.0922 H19-C9=1.0949 H20-C4=1.0987 H21-C4=1.1037 H22-C5=1.0909 H23-C5=1.0956 C24-N1=1.4417 C24-C25=1.5502 C24-H60=1.1018 C24-H61=1.0976 C25-C24=1.5502 C25-C26=1.4983 C25-H62=1.0977 C25-H63=1.0871 C26-C25=1.4983 C26-N27=1.3259 C26-C35=1.4178 N27-C26=1.3259 N27-C28=1.3378 C28-N27=1.3378 C28-N29=1.2968 C28-H64=1.0845 N29-C28=1.2968 N29-C30=1.3523 C30-N29=1.3523 C30-C31=1.4070 C30-C35=1.4273 C31-C30=1.4070 C31-C32=1.3687 C31-H65=1.0784 C32-C31=1.3687 C32-C33=1.4031 C32-H66=1.0791 C33-C32=1.4031 C33-C34=1.3685 C33-H67=1.0791 C34-C33=1.3685 C34-C35=1.4107 C34-H68=1.0784 C35-C26=1.4178 C35-C30=1.4273 C35-C34=1.4107 C36-N11=1.4301 C36-C37=1.5374 C36-H69=1.0983 C36-H70=1.1010 C37-C36=1.5374 C37-C38=1.5002 C37-H71=1.0900 C37-H72=1.0945 C38-C37=1.5002 C38-N39=1.3422 C38-C47=1.4258 N39-Mo2=2.3557 N39-C38=1.3422 N39-C40=1.3586 C40-N39=1.3586 C40-N41=1.2891 C40-H73=1.0790 N41-C40=1.2891 N41-C42=1.3565 C42-N41=1.3565 C42-C43=1.4020 C42-C47=1.4223 C43-C42=1.4020 C43-C44=1.3718 C43-H74=1.0781 C44-C43=1.3718 C44-C45=1.4013 C44-H75=1.0789 C45-C44=1.4013 C45-C46=1.3708 C45-H76=1.0793 C46-C45=1.3708 C46-C47=1.4128 C46-H77=1.0772 C47-C38=1.4258 C47-C42=1.4223 C47-C46=1.4128 C48-N3=1.4440 C48-C49=1.5467 C48-H78=1.0999 C48-H79=1.0946 C49-C48=1.5467 C49-C50=1.5018 C49-H80=1.0917 C49-H81=1.0935 C50-C49=1.5018 C50-N51=1.3211 C50-C59=1.4228 N51-C50=1.3211 N51-C52=1.3420 C52-N51=1.3420 C52-N53=1.2952 C52-H82=1.0850 N53-C52=1.2952 N53-C54=1.3550 C54-N53=1.3550 C54-C55=1.4058 C54-C59=1.4240 C55-C54=1.4058 C55-C56=1.3696 C55-H83=1.0782 C56-C55=1.3696 C56-C57=1.4023 C56-H84=1.0790 C57-C56=1.4023 C57-C58=1.3696 C57-H85=1.0791 C58-C57=1.3696 C58-C59=1.4096 C58-H86=1.0781 C59-C50=1.4228 C59-C54=1.4240 C59-C58=1.4096 H60-C24=1.1018 H61-C24=1.0976 H62-C25=1.0977 H63-C25=1.0871 H64-C28=1.0845 H65-C31=1.0784 H66-C32=1.0791 H67-C33=1.0791 H68-C34=1.0784 H69-C36=1.0983 H70-C36=1.1010 H71-C37=1.0900 H72-C37=1.0945 H73-C40=1.0790 H74-C43=1.0781 H75-C44=1.0789 H76-C45=1.0793 H77-C46=1.0772 H78-C48=1.0999 H79-C48=1.0946 H80-C49=1.0917 H81-C49=1.0935 H82-C52=1.0850 H83-C55=1.0782 H84-C56=1.0790 H85-C57=1.0791 H86-C58=1.0781 N87-Mo2=2.3254 N87-H88=1.0347 N87-H89=1.0180 N87-H90=1.0333 H88-N87=1.0347 H89-N87=1.0180 H90-N87=1.0333 C H Rav=1.0902 sigma=0.0094 Rmin=1.0772 Rmax=1.1045 39 C C Rav=1.4379 sigma=0.0604 Rmin=1.3685 Rmax=1.5502 30 N H Rav=1.0287 sigma=0.0075 Rmin=1.0180 Rmax=1.0347 3 N C Rav=1.3833 sigma=0.0638 Rmin=1.2891 Rmax=1.4761 21 Mo N Rav=2.1109 sigma=0.1761 Rmin=1.9341 Rmax=2.3557 6 selected bond angles (degree) -------------------- C8-N1-Mo2=117.52 C24-N1-Mo2=128.57 C24-N1-C8=113.76 N3-Mo2-N1=102.42 N6-Mo2-N1= 78.35 N6-Mo2-N3= 79.66 N11-Mo2-N1=148.14 N11-Mo2-N3= 96.01 N11-Mo2-N6= 79.72 N39-Mo2-N1= 88.73 N39-Mo2-N3=167.30 N39-Mo2-N6=108.91 N39-Mo2-N11= 76.88 N87-Mo2-N1= 96.67 N87-Mo2-N3= 96.75 N87-Mo2-N6=172.96 N87-Mo2-N11=106.79 N87-Mo2-N39= 75.69 C4-N3-Mo2=119.72 C48-N3-Mo2=126.01 C48-N3-C4=110.84 C5-C4-N3=108.58 H20-C4-N3=112.24 H20-C4-C5=109.24 H21-C4-N3=108.99 H21-C4-C5=110.90 H21-C4-H20=106.90 N6-C5-C4=108.33 H22-C5-C4=108.53 H22-C5-N6=108.72 H23-C5-C4=111.64 H23-C5-N6=110.86 H23-C5-H22=108.69 C5-N6-Mo2=107.64 C7-N6-Mo2=104.49 C7-N6-C5=110.38 C9-N6-Mo2=111.76 C9-N6-C5=110.04 C9-N6-C7=112.33 C8-C7-N6=108.95 H14-C7-N6=107.69 H14-C7-C8=109.55 H15-C7-N6=111.19 H15-C7-C8=110.43 H15-C7-H14=108.99 C7-C8-N1=109.14 H12-C8-N1=111.47 H12-C8-C7=108.79 H13-C8-N1=110.53 H13-C8-C7=110.80 H13-C8-H12=106.08 C10-C9-N6=109.04 H18-C9-N6=108.12 H18-C9-C10=108.24 H19-C9-N6=111.00 H19-C9-C10=111.58 H19-C9-H18=108.76 N11-C10-C9=107.75 H16-C10-C9=109.68 H16-C10-N11=111.29 H17-C10-C9=109.89 H17-C10-N11=110.64 H17-C10-H16=107.59 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=260.05 N3-Mo2-N1-C24= 75.35 N6-Mo2-N1-C8=336.56 N6-Mo2-N1-C24=151.87 N11-Mo2-N1-C8= 23.94 N11-Mo2-N1-C24=199.25 N39-Mo2-N1-C8= 86.17 N39-Mo2-N1-C24=261.48 N87-Mo2-N1-C8=161.60 N87-Mo2-N1-C24=336.91 C4-N3-Mo2-N1= 70.28 C4-N3-Mo2-N6=354.79 C4-N3-Mo2-N11=276.42 C4-N3-Mo2-N39=221.26 C4-N3-Mo2-N87=168.67 C48-N3-Mo2-N1=227.39 C48-N3-Mo2-N6=151.89 C48-N3-Mo2-N11= 73.53 C48-N3-Mo2-N39= 18.36 C48-N3-Mo2-N87=325.77 C5-C4-N3-Mo2=343.13 C5-C4-N3-C48=182.81 H20-C4-N3-Mo2=222.26 H20-C4-N3-C48= 61.94 H21-C4-N3-Mo2=104.05 H21-C4-N3-C48=303.73 N6-C5-C4-N3= 38.75 N6-C5-C4-H20=161.46 N6-C5-C4-H21=279.03 H22-C5-C4-N3=280.87 H22-C5-C4-H20= 43.57 H22-C5-C4-H21=161.14 H23-C5-C4-N3=161.10 H23-C5-C4-H20=283.81 H23-C5-C4-H21= 41.38 C5-N6-Mo2-N1=281.60 C5-N6-Mo2-N3= 26.73 C5-N6-Mo2-N11=124.85 C5-N6-Mo2-N39=197.03 C5-N6-Mo2-N87=326.98 C7-N6-Mo2-N1= 38.97 C7-N6-Mo2-N3=144.09 C7-N6-Mo2-N11=242.22 C7-N6-Mo2-N39=314.40 C7-N6-Mo2-N87= 84.34 C9-N6-Mo2-N1=160.67 C9-N6-Mo2-N3=265.80 C9-N6-Mo2-N11= 3.92 C9-N6-Mo2-N39= 76.10 C9-N6-Mo2-N87=206.05 Mo2-N6-C5-C4=317.72 Mo2-N6-C5-H22= 75.48 Mo2-N6-C5-H23=194.90 C7-N6-C5-C4=204.25 C7-N6-C5-H22=322.01 C7-N6-C5-H23= 81.44 C9-N6-C5-C4= 79.72 C9-N6-C5-H22=197.48 C9-N6-C5-H23=316.91 C8-C7-N6-Mo2=312.02 C8-C7-N6-C5= 67.48 C8-C7-N6-C9=190.68 H14-C7-N6-Mo2= 70.75 H14-C7-N6-C5=186.21 H14-C7-N6-C9=309.42 H15-C7-N6-Mo2=190.09 H15-C7-N6-C5=305.55 H15-C7-N6-C9= 68.76 C7-C8-N1-Mo2= 2.65 C7-C8-N1-C24=186.66 H12-C8-N1-Mo2=242.47 H12-C8-N1-C24= 66.47 H13-C8-N1-Mo2=124.75 H13-C8-N1-C24=308.76 N1-C8-C7-N6= 31.62 N1-C8-C7-H14=274.05 N1-C8-C7-H15=154.00 H12-C8-C7-N6=153.43 H12-C8-C7-H14= 35.87 H12-C8-C7-H15=275.82 H13-C8-C7-N6=269.67 H13-C8-C7-H14=152.11 H13-C8-C7-H15= 32.06 C10-C9-N6-Mo2=335.65 C10-C9-N6-C5=216.12 C10-C9-N6-C7= 92.72 H18-C9-N6-Mo2= 93.12 H18-C9-N6-C5=333.60 H18-C9-N6-C7=210.19 H19-C9-N6-Mo2=212.33 H19-C9-N6-C5= 92.81 H19-C9-N6-C7=329.40 N11-C10-C9-N6= 38.52 N11-C10-C9-H18=281.12 N11-C10-C9-H19=161.48 H16-C10-C9-N6=159.81 H16-C10-C9-H18= 42.41 H16-C10-C9-H19=282.77 H17-C10-C9-N6=277.89 H17-C10-C9-H18=160.50 H17-C10-C9-H19= 40.86 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 240 : : # atomic orbitals 239 : : # shells 139 : : # electrons 246 : : 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 -134.5584931 -0.134558E+03 0.846E-05 0.09 0.0 T 2 -134.5584931 0.172682E-08 0.238E-04 0.09 44.3 T 3 -134.5584931 -0.423768E-10 0.206E-04 0.09 51.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7259282 -19.7535 ... ... ... ... 118 2.0000 -0.4118728 -11.2076 119 2.0000 -0.4055320 -11.0351 120 2.0000 -0.4032467 -10.9729 121 2.0000 -0.3866350 -10.5209 122 2.0000 -0.3725547 -10.1377 123 1.0000 -0.3485050 -9.4833 124 0.8449 -0.3275327 -8.9126 (HOMO) 125 0.1262 -0.3240836 -8.8188 (LUMO) 126 0.0279 -0.3225477 -8.7770 127 0.0011 -0.3194168 -8.6918 128 -0.2905577 -7.9065 129 -0.2884431 -7.8489 ... ... ... 239 1.9575307 53.2671 ------------------------------------------------------------- HL-Gap 0.0034491 Eh 0.0939 eV Fermi-level -0.3432260 Eh -9.3397 eV transition dipole moment (au) for excitation: 123 124 X Y Z -0.4223 -0.2167 0.2960 total (au/Debye): 0.559 1.422 dE (eV) : 0.571 oscillator strength : 0.61876E-02 SCC (total) 0 d, 0 h, 0 min, 0.157 sec SCC setup ... 0 min, 0.002 sec ( 1.542%) Dispersion ... 0 min, 0.002 sec ( 1.225%) classical contributions ... 0 min, 0.000 sec ( 0.165%) integral evaluation ... 0 min, 0.012 sec ( 7.627%) iterations ... 0 min, 0.033 sec ( 20.825%) molecular gradient ... 0 min, 0.052 sec ( 33.130%) printout ... 0 min, 0.056 sec ( 35.463%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.602267527061 Eh :: :: total w/o Gsasa/hb -132.564104654957 Eh :: :: gradient norm 0.000727811856 Eh/a0 :: :: HOMO-LUMO gap 0.093855606821 eV :: ::.................................................:: :: SCC energy -134.558493085923 Eh :: :: -> isotropic ES 0.167476546183 Eh :: :: -> anisotropic ES -0.000608116494 Eh :: :: -> anisotropic XC 0.096935837118 Eh :: :: -> dispersion -0.142000443566 Eh :: :: -> Gsolv -0.084503578723 Eh :: :: -> Gelec -0.046340706619 Eh :: :: -> Gsasa -0.042686751975 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.949511117013 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00073 estimated CPU time 31.49 min estimated wall time 3.94 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -11.22 -8.05 15.40 26.48 33.76 41.55 eigval : 42.82 52.53 62.09 71.64 75.93 79.83 eigval : 87.35 91.62 97.76 110.24 121.94 134.73 eigval : 143.13 150.07 154.10 161.31 166.95 174.97 eigval : 180.70 184.71 193.95 212.24 217.75 225.73 eigval : 237.30 243.08 247.53 265.40 271.67 277.59 eigval : 279.60 285.96 296.62 302.83 317.12 329.10 eigval : 339.28 371.82 373.14 373.33 383.27 390.75 eigval : 394.23 406.65 416.03 423.92 428.60 432.35 eigval : 438.87 444.38 454.53 468.82 470.18 491.71 eigval : 493.18 501.89 502.82 503.87 508.03 515.46 eigval : 517.77 532.03 537.76 546.14 571.27 572.38 eigval : 580.48 591.93 601.72 612.36 615.86 624.01 eigval : 635.41 638.56 666.43 719.86 729.31 740.18 eigval : 744.84 746.45 754.35 760.71 761.57 766.40 eigval : 791.83 806.60 807.57 807.59 838.00 854.51 eigval : 857.44 863.99 866.20 867.65 872.67 874.30 eigval : 874.77 881.82 886.63 894.97 899.17 908.35 eigval : 912.88 914.66 916.52 920.07 928.33 929.93 eigval : 932.22 950.07 961.24 969.43 974.81 995.32 eigval : 998.46 1011.25 1012.78 1037.60 1039.54 1041.08 eigval : 1048.74 1053.61 1058.29 1067.50 1070.04 1070.77 eigval : 1074.26 1080.49 1087.42 1094.64 1115.41 1116.87 eigval : 1128.31 1132.30 1135.33 1139.90 1143.33 1147.35 eigval : 1162.46 1162.59 1174.15 1177.26 1180.66 1181.47 eigval : 1184.06 1187.91 1191.93 1198.29 1200.22 1204.74 eigval : 1214.26 1222.22 1225.79 1226.12 1231.47 1233.84 eigval : 1237.32 1240.40 1243.32 1246.14 1249.73 1253.86 eigval : 1276.65 1276.94 1278.66 1304.76 1310.91 1313.29 eigval : 1315.69 1321.10 1321.53 1325.12 1327.73 1328.44 eigval : 1330.98 1331.70 1336.35 1342.16 1345.39 1350.81 eigval : 1351.62 1354.03 1354.92 1358.64 1375.45 1382.60 eigval : 1384.52 1415.09 1416.02 1431.31 1433.99 1436.19 eigval : 1439.45 1440.26 1445.03 1452.49 1454.67 1458.45 eigval : 1458.64 1463.73 1467.84 1472.87 1478.00 1482.27 eigval : 1499.86 1501.60 1506.66 1518.01 1521.11 1530.48 eigval : 1536.21 1546.18 1554.32 1586.83 1594.61 1596.39 eigval : 2799.80 2806.96 2813.43 2833.05 2850.18 2850.46 eigval : 2863.98 2883.23 2885.96 2888.53 2890.79 2905.68 eigval : 2908.80 2932.66 2934.03 2936.39 2941.35 2942.90 eigval : 2951.77 2978.95 2980.58 2995.81 2996.14 3019.94 eigval : 3028.13 3029.18 3066.10 3090.90 3092.81 3093.24 eigval : 3095.24 3099.34 3101.41 3104.85 3106.56 3108.98 eigval : 3112.85 3113.58 3114.84 3115.97 3133.70 3375.56 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7259285 -19.7535 ... ... ... ... 112 2.0000 -0.4396152 -11.9625 113 2.0000 -0.4369876 -11.8910 114 2.0000 -0.4361701 -11.8688 115 2.0000 -0.4349787 -11.8364 116 2.0000 -0.4306731 -11.7192 117 2.0000 -0.4183965 -11.3851 118 2.0000 -0.4118731 -11.2076 119 2.0000 -0.4055318 -11.0351 120 2.0000 -0.4032467 -10.9729 121 2.0000 -0.3866355 -10.5209 122 2.0000 -0.3725548 -10.1377 123 1.0000 -0.3485054 -9.4833 124 0.8450 -0.3275333 -8.9126 (HOMO) 125 0.1261 -0.3240833 -8.8188 (LUMO) 126 0.0279 -0.3225479 -8.7770 127 0.0011 -0.3194165 -8.6918 128 -0.2905581 -7.9065 129 -0.2884428 -7.8489 130 -0.2839994 -7.7280 131 -0.2651356 -7.2147 132 -0.2448743 -6.6634 133 -0.2438223 -6.6347 134 -0.2408707 -6.5544 135 -0.2090437 -5.6884 ... ... ... 239 1.9575303 53.2671 ------------------------------------------------------------- HL-Gap 0.0034500 Eh 0.0939 eV Fermi-level -0.3432263 Eh -9.3397 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.279 27.193 7.745 2 42 Mo 5.819 0.353 373.516 39.750 3 7 N 2.675 -0.258 26.700 7.674 4 6 C 3.869 0.000 20.537 6.444 5 6 C 3.876 -0.028 21.024 6.519 6 7 N 3.560 -0.076 22.709 7.078 7 6 C 3.923 -0.019 20.850 6.490 8 6 C 3.862 0.009 20.381 6.420 9 6 C 3.826 -0.026 21.015 6.523 10 6 C 3.890 0.003 20.469 6.432 11 7 N 2.678 -0.264 26.829 7.693 12 1 H 0.923 0.051 2.314 2.379 13 1 H 0.923 0.055 2.255 2.348 14 1 H 0.924 0.088 1.896 2.154 15 1 H 0.924 0.086 1.914 2.164 16 1 H 0.923 0.067 2.120 2.277 17 1 H 0.923 0.049 2.332 2.388 18 1 H 0.924 0.097 1.809 2.103 19 1 H 0.924 0.085 1.933 2.174 20 1 H 0.923 0.061 2.185 2.312 21 1 H 0.923 0.061 2.184 2.311 22 1 H 0.924 0.090 1.879 2.144 23 1 H 0.924 0.088 1.897 2.154 24 6 C 3.781 0.018 20.291 6.417 25 6 C 3.809 -0.092 22.248 6.714 26 6 C 2.951 0.109 25.589 8.297 27 7 N 1.840 -0.310 28.889 7.965 28 6 C 2.893 0.156 24.613 8.134 29 7 N 1.838 -0.273 27.931 7.832 30 6 C 2.994 0.106 25.654 8.308 31 6 C 2.918 -0.042 29.046 8.838 32 6 C 2.917 -0.020 28.503 8.755 33 6 C 2.916 -0.026 28.655 8.778 34 6 C 2.913 -0.041 29.025 8.834 35 6 C 2.975 -0.026 28.648 8.780 36 6 C 3.850 0.015 20.293 6.407 37 6 C 3.807 -0.089 22.186 6.705 38 6 C 2.947 0.090 26.007 8.364 39 7 N 2.550 -0.193 25.210 7.457 40 6 C 2.906 0.135 25.049 8.206 41 7 N 1.837 -0.263 27.674 7.796 42 6 C 2.985 0.094 25.905 8.349 43 6 C 2.918 -0.040 28.994 8.830 44 6 C 2.917 -0.018 28.468 8.749 45 6 C 2.916 -0.022 28.547 8.762 46 6 C 2.914 -0.038 28.953 8.824 47 6 C 2.975 -0.020 28.498 8.757 48 6 C 3.814 0.002 20.542 6.451 49 6 C 3.805 -0.090 22.213 6.710 50 6 C 2.950 0.109 25.592 8.297 51 7 N 1.836 -0.302 28.668 7.935 52 6 C 2.895 0.157 24.595 8.131 53 7 N 1.837 -0.287 28.288 7.882 54 6 C 2.993 0.103 25.712 8.318 55 6 C 2.918 -0.044 29.095 8.845 56 6 C 2.917 -0.020 28.512 8.756 57 6 C 2.916 -0.025 28.624 8.773 58 6 C 2.914 -0.041 29.014 8.833 59 6 C 2.977 -0.028 28.698 8.787 60 1 H 0.923 0.039 2.469 2.457 61 1 H 0.924 0.043 2.409 2.427 62 1 H 0.924 0.101 1.779 2.086 63 1 H 0.925 0.066 2.127 2.281 64 1 H 0.925 0.021 2.721 2.579 65 1 H 0.926 0.066 2.135 2.285 66 1 H 0.926 0.067 2.120 2.277 67 1 H 0.926 0.066 2.131 2.283 68 1 H 0.926 0.053 2.283 2.363 69 1 H 0.923 0.048 2.342 2.393 70 1 H 0.923 0.061 2.189 2.314 71 1 H 0.925 0.078 2.003 2.213 72 1 H 0.924 0.091 1.874 2.141 73 1 H 0.926 0.064 2.148 2.292 74 1 H 0.926 0.064 2.157 2.296 75 1 H 0.926 0.063 2.167 2.302 76 1 H 0.926 0.064 2.156 2.296 77 1 H 0.926 0.063 2.162 2.300 78 1 H 0.923 0.059 2.216 2.328 79 1 H 0.924 0.065 2.143 2.289 80 1 H 0.924 0.079 1.988 2.205 81 1 H 0.924 0.083 1.947 2.182 82 1 H 0.925 0.015 2.809 2.621 83 1 H 0.926 0.059 2.212 2.326 84 1 H 0.926 0.065 2.144 2.290 85 1 H 0.926 0.067 2.116 2.275 86 1 H 0.926 0.062 2.173 2.305 87 7 N 3.321 -0.362 29.306 8.040 88 1 H 0.859 0.234 0.948 1.525 89 1 H 0.860 0.185 1.188 1.708 90 1 H 0.859 0.234 0.950 1.527 Mol. C6AA /au·bohr⁶ : 100404.679067 Mol. C8AA /au·bohr⁸ : 2731665.052763 Mol. α(0) /au : 503.459061 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 3.179 -- 24 C 1.018 8 C 1.012 2 Mo 0.951 2 42 Mo 5.600 -- 3 N 1.027 11 N 1.009 1 N 0.951 6 N 0.529 87 N 0.485 39 N 0.439 3 7 N 3.307 -- 2 Mo 1.027 48 C 1.017 4 C 1.006 4 6 C 3.978 -- 3 N 1.006 5 C 0.992 20 H 0.952 21 H 0.939 5 6 C 3.959 -- 4 C 0.992 23 H 0.962 6 N 0.956 22 H 0.945 6 7 N 3.549 -- 7 C 0.968 5 C 0.956 9 C 0.954 2 Mo 0.529 7 6 C 3.963 -- 8 C 0.982 6 N 0.968 15 H 0.960 14 H 0.941 8 6 C 3.984 -- 1 N 1.012 7 C 0.982 12 H 0.947 13 H 0.947 9 6 C 3.954 -- 10 C 0.989 19 H 0.963 6 N 0.954 18 H 0.952 10 6 C 3.986 -- 11 N 1.005 9 C 0.989 16 H 0.956 17 H 0.938 11 7 N 3.269 -- 36 C 1.022 2 Mo 1.009 10 C 1.005 12 1 H 0.989 -- 8 C 0.947 13 1 H 0.992 -- 8 C 0.947 14 1 H 0.992 -- 7 C 0.941 15 1 H 0.990 -- 7 C 0.960 16 1 H 0.993 -- 10 C 0.956 17 1 H 0.996 -- 10 C 0.938 18 1 H 0.990 -- 9 C 0.952 19 1 H 0.992 -- 9 C 0.963 20 1 H 0.994 -- 4 C 0.952 21 1 H 0.992 -- 4 C 0.939 22 1 H 0.991 -- 5 C 0.945 23 1 H 0.991 -- 5 C 0.962 24 6 C 3.975 -- 1 N 1.018 61 H 0.966 25 C 0.960 60 H 0.939 25 6 C 3.982 -- 26 C 1.022 63 H 0.968 24 C 0.960 62 H 0.896 26 6 C 3.934 -- 27 N 1.440 35 C 1.262 25 C 1.022 27 7 N 3.080 -- 26 C 1.440 28 C 1.322 28 6 C 3.968 -- 29 N 1.540 27 N 1.322 64 H 0.957 29 7 N 3.041 -- 28 C 1.540 30 C 1.266 30 6 C 3.972 -- 31 C 1.280 29 N 1.266 35 C 1.229 31 6 C 3.977 -- 32 C 1.543 30 C 1.280 65 H 0.965 34 C 0.113 32 6 C 3.975 -- 31 C 1.543 33 C 1.325 66 H 0.967 33 6 C 3.983 -- 34 C 1.550 32 C 1.325 67 H 0.967 34 6 C 3.973 -- 33 C 1.550 35 C 1.278 68 H 0.961 31 C 0.113 35 6 C 3.987 -- 34 C 1.278 26 C 1.262 30 C 1.229 36 6 C 3.976 -- 11 N 1.022 37 C 0.971 70 H 0.951 69 H 0.935 37 6 C 3.988 -- 38 C 1.020 36 C 0.971 71 H 0.954 72 H 0.935 38 6 C 3.889 -- 39 N 1.377 47 C 1.255 37 C 1.020 39 7 N 3.356 -- 38 C 1.377 40 C 1.253 2 Mo 0.439 40 6 C 3.966 -- 41 N 1.589 39 N 1.253 73 H 0.917 41 7 N 3.053 -- 40 C 1.589 42 C 1.230 42 6 C 3.957 -- 43 C 1.302 47 C 1.233 41 N 1.230 43 6 C 3.977 -- 44 C 1.521 42 C 1.302 74 H 0.966 46 C 0.109 44 6 C 3.953 -- 43 C 1.521 45 C 1.335 75 H 0.968 45 6 C 3.985 -- 46 C 1.540 44 C 1.335 76 H 0.968 46 6 C 3.955 -- 45 C 1.540 47 C 1.280 77 H 0.961 43 C 0.109 47 6 C 3.986 -- 46 C 1.280 38 C 1.255 42 C 1.233 48 6 C 3.982 -- 3 N 1.017 49 C 0.978 78 H 0.954 79 H 0.927 49 6 C 3.987 -- 50 C 1.020 48 C 0.978 80 H 0.945 81 H 0.944 50 6 C 3.930 -- 51 N 1.455 59 C 1.246 49 C 1.020 51 7 N 3.087 -- 50 C 1.455 52 C 1.306 52 6 C 3.967 -- 53 N 1.552 51 N 1.306 82 H 0.956 53 7 N 3.036 -- 52 C 1.552 54 C 1.253 54 6 C 3.973 -- 55 C 1.285 53 N 1.253 59 C 1.239 55 6 C 3.976 -- 56 C 1.537 54 C 1.285 83 H 0.966 58 C 0.112 56 6 C 3.975 -- 55 C 1.537 57 C 1.330 84 H 0.968 57 6 C 3.984 -- 58 C 1.544 56 C 1.330 85 H 0.967 58 6 C 3.973 -- 57 C 1.544 59 C 1.284 86 H 0.963 55 C 0.112 59 6 C 3.988 -- 58 C 1.284 50 C 1.246 54 C 1.239 60 1 H 0.991 -- 24 C 0.939 61 1 H 0.995 -- 24 C 0.966 62 1 H 0.987 -- 25 C 0.896 63 1 H 0.994 -- 25 C 0.968 64 1 H 0.999 -- 28 C 0.957 65 1 H 0.995 -- 31 C 0.965 66 1 H 0.995 -- 32 C 0.967 67 1 H 0.995 -- 33 C 0.967 68 1 H 0.997 -- 34 C 0.961 69 1 H 0.997 -- 36 C 0.935 70 1 H 0.989 -- 36 C 0.951 71 1 H 0.991 -- 37 C 0.954 72 1 H 0.986 -- 37 C 0.935 73 1 H 0.995 -- 40 C 0.917 74 1 H 0.995 -- 43 C 0.966 75 1 H 0.995 -- 44 C 0.968 76 1 H 0.995 -- 45 C 0.968 77 1 H 0.996 -- 46 C 0.961 78 1 H 0.995 -- 48 C 0.954 79 1 H 0.995 -- 48 C 0.927 80 1 H 0.992 -- 49 C 0.945 81 1 H 0.991 -- 49 C 0.944 82 1 H 0.999 -- 52 C 0.956 83 1 H 0.996 -- 55 C 0.966 84 1 H 0.995 -- 56 C 0.968 85 1 H 0.995 -- 57 C 0.967 86 1 H 0.996 -- 58 C 0.963 87 7 N 3.341 -- 89 H 0.940 88 H 0.873 90 H 0.868 2 Mo 0.485 88 1 H 0.943 -- 87 N 0.873 89 1 H 0.963 -- 87 N 0.940 90 1 H 0.944 -- 87 N 0.868 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.609 3.403 11.864 full: -6.723 3.364 11.669 35.282 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -44.674 9.543 -31.700 -121.340 55.624 76.374 q+dip: -45.986 14.417 -20.950 -120.875 51.670 66.936 full: -38.824 10.656 -25.359 -122.641 53.425 64.183 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 724.7535277 center of mass at/Å : -4.8371108 1.7001665 3.7252884 moments of inertia/u·Å² : 0.4659543E+04 0.1098698E+05 0.1276302E+05 rotational constants/cm⁻¹ : 0.3617872E-02 0.1534328E-02 0.1320818E-02 * 92 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9724272 2 42 Mo 3 7 N 1.9405309 3 7 N 4 6 C 1.4483365 4 6 C 5 6 C 1.5237607 2 42 Mo 6 7 N 2.1374422 (max) 5 6 C 6 7 N 1.4745366 6 7 N 7 6 C 1.4672859 1 7 N 8 6 C 1.4474931 7 6 C 8 6 C 1.5373001 6 7 N 9 6 C 1.4761250 9 6 C 10 6 C 1.5265401 2 42 Mo 11 7 N 1.9340774 10 6 C 11 7 N 1.4464968 8 6 C 12 1 H 1.1033807 8 6 C 13 1 H 1.1026325 7 6 C 14 1 H 1.0959838 7 6 C 15 1 H 1.0978696 10 6 C 16 1 H 1.0987575 10 6 C 17 1 H 1.1044872 9 6 C 18 1 H 1.0921658 9 6 C 19 1 H 1.0948947 4 6 C 20 1 H 1.0987157 4 6 C 21 1 H 1.1036747 5 6 C 22 1 H 1.0909397 5 6 C 23 1 H 1.0955915 1 7 N 24 6 C 1.4416692 26 6 C 27 7 N 1.3258666 27 7 N 28 6 C 1.3377824 28 6 C 29 7 N 1.2968496 29 7 N 30 6 C 1.3523107 30 6 C 31 6 C 1.4069777 31 6 C 32 6 C 1.3686721 32 6 C 33 6 C 1.4030939 33 6 C 34 6 C 1.3685248 26 6 C 35 6 C 1.4178085 30 6 C 35 6 C 1.4272680 34 6 C 35 6 C 1.4106551 11 7 N 36 6 C 1.4301437 36 6 C 37 6 C 1.5373974 38 6 C 39 7 N 1.3422285 39 7 N 40 6 C 1.3586456 40 6 C 41 7 N 1.2891233 41 7 N 42 6 C 1.3564799 42 6 C 43 6 C 1.4020148 43 6 C 44 6 C 1.3718314 44 6 C 45 6 C 1.4013461 45 6 C 46 6 C 1.3708179 38 6 C 47 6 C 1.4257910 42 6 C 47 6 C 1.4222500 46 6 C 47 6 C 1.4128083 3 7 N 48 6 C 1.4440408 50 6 C 51 7 N 1.3211180 51 7 N 52 6 C 1.3419622 52 6 C 53 7 N 1.2952324 53 7 N 54 6 C 1.3550378 54 6 C 55 6 C 1.4058496 55 6 C 56 6 C 1.3696148 56 6 C 57 6 C 1.4022766 57 6 C 58 6 C 1.3695773 50 6 C 59 6 C 1.4228273 54 6 C 59 6 C 1.4240070 58 6 C 59 6 C 1.4096039 24 6 C 60 1 H 1.1017992 24 6 C 61 1 H 1.0976424 25 6 C 62 1 H 1.0977379 25 6 C 63 1 H 1.0871130 28 6 C 64 1 H 1.0844615 31 6 C 65 1 H 1.0783680 32 6 C 66 1 H 1.0791280 33 6 C 67 1 H 1.0790587 34 6 C 68 1 H 1.0783508 36 6 C 69 1 H 1.0983465 36 6 C 70 1 H 1.1010439 37 6 C 71 1 H 1.0900328 37 6 C 72 1 H 1.0945381 40 6 C 73 1 H 1.0789828 43 6 C 74 1 H 1.0781476 44 6 C 75 1 H 1.0788529 45 6 C 76 1 H 1.0792846 46 6 C 77 1 H 1.0771640 48 6 C 78 1 H 1.0999264 48 6 C 79 1 H 1.0946278 49 6 C 80 1 H 1.0917112 49 6 C 81 1 H 1.0935169 52 6 C 82 1 H 1.0849510 55 6 C 83 1 H 1.0781537 56 6 C 84 1 H 1.0789911 57 6 C 85 1 H 1.0790633 58 6 C 86 1 H 1.0780703 87 7 N 88 1 H 1.0346740 87 7 N 89 1 H 1.0180286 (min) 87 7 N 90 1 H 1.0333096 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0902092 1.1044872 1.0771640 6 C 6 C 25 1.4215446 1.5373974 1.3685248 1 H 7 N 3 1.0286707 1.0346740 1.0180286 6 C 7 N 21 1.3832745 1.4761250 1.2891233 7 N 42 Mo 4 1.9961194 2.1374422 1.9340774 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -11.22 -8.05 15.40 26.48 33.76 41.55 eigval : 42.82 52.53 62.09 71.64 75.93 79.83 eigval : 87.35 91.62 97.76 110.24 121.94 134.73 eigval : 143.13 150.07 154.10 161.31 166.95 174.97 eigval : 180.70 184.71 193.95 212.24 217.75 225.73 eigval : 237.30 243.08 247.53 265.40 271.67 277.59 eigval : 279.60 285.96 296.62 302.83 317.12 329.10 eigval : 339.28 371.82 373.14 373.33 383.27 390.75 eigval : 394.23 406.65 416.03 423.92 428.60 432.35 eigval : 438.87 444.38 454.53 468.82 470.18 491.71 eigval : 493.18 501.89 502.82 503.87 508.03 515.46 eigval : 517.77 532.03 537.76 546.14 571.27 572.38 eigval : 580.48 591.93 601.72 612.36 615.86 624.01 eigval : 635.41 638.56 666.43 719.86 729.31 740.18 eigval : 744.84 746.45 754.35 760.71 761.57 766.40 eigval : 791.83 806.60 807.57 807.59 838.00 854.51 eigval : 857.44 863.99 866.20 867.65 872.67 874.30 eigval : 874.77 881.82 886.63 894.97 899.17 908.35 eigval : 912.88 914.66 916.52 920.07 928.33 929.93 eigval : 932.22 950.07 961.24 969.43 974.81 995.32 eigval : 998.46 1011.25 1012.78 1037.60 1039.54 1041.08 eigval : 1048.74 1053.61 1058.29 1067.50 1070.04 1070.77 eigval : 1074.26 1080.49 1087.42 1094.64 1115.41 1116.87 eigval : 1128.31 1132.30 1135.33 1139.90 1143.33 1147.35 eigval : 1162.46 1162.59 1174.15 1177.26 1180.66 1181.47 eigval : 1184.06 1187.91 1191.93 1198.29 1200.22 1204.74 eigval : 1214.26 1222.22 1225.79 1226.12 1231.47 1233.84 eigval : 1237.32 1240.40 1243.32 1246.14 1249.73 1253.86 eigval : 1276.65 1276.94 1278.66 1304.76 1310.91 1313.29 eigval : 1315.69 1321.10 1321.53 1325.12 1327.73 1328.44 eigval : 1330.98 1331.70 1336.35 1342.16 1345.39 1350.81 eigval : 1351.62 1354.03 1354.92 1358.64 1375.45 1382.60 eigval : 1384.52 1415.09 1416.02 1431.31 1433.99 1436.19 eigval : 1439.45 1440.26 1445.03 1452.49 1454.67 1458.45 eigval : 1458.64 1463.73 1467.84 1472.87 1478.00 1482.27 eigval : 1499.86 1501.60 1506.66 1518.01 1521.11 1530.48 eigval : 1536.21 1546.18 1554.32 1586.83 1594.61 1596.39 eigval : 2799.80 2806.96 2813.43 2833.05 2850.18 2850.46 eigval : 2863.98 2883.23 2885.96 2888.53 2890.79 2905.68 eigval : 2908.80 2932.66 2934.03 2936.39 2941.35 2942.90 eigval : 2951.77 2978.95 2980.58 2995.81 2996.14 3019.94 eigval : 3028.13 3029.18 3066.10 3090.90 3092.81 3093.24 eigval : 3095.24 3099.34 3101.41 3104.85 3106.56 3108.98 eigval : 3112.85 3113.58 3114.84 3115.97 3133.70 3375.56 reduced masses (amu) 1: 19.54 2: 20.93 3: 16.05 4: 14.33 5: 20.32 6: 18.10 7: 14.41 8: 11.57 9: 12.99 10: 10.90 11: 11.43 12: 11.85 13: 13.99 14: 11.33 15: 13.38 16: 13.71 17: 11.55 18: 13.28 19: 15.45 20: 11.78 21: 18.61 22: 13.01 23: 18.44 24: 19.77 25: 11.85 26: 15.55 27: 20.69 28: 17.33 29: 12.03 30: 10.90 31: 15.88 32: 10.58 33: 11.58 34: 12.26 35: 20.03 36: 11.74 37: 18.08 38: 11.92 39: 10.98 40: 11.24 41: 13.10 42: 13.62 43: 16.34 44: 10.46 45: 18.64 46: 21.31 47: 24.94 48: 3.95 49: 27.21 50: 9.46 51: 11.16 52: 12.04 53: 9.95 54: 11.97 55: 12.67 56: 11.58 57: 13.92 58: 10.94 59: 10.44 60: 10.66 61: 10.75 62: 11.67 63: 11.35 64: 12.26 65: 12.33 66: 11.46 67: 13.00 68: 11.58 69: 11.86 70: 12.09 71: 11.30 72: 13.52 73: 11.98 74: 11.50 75: 12.47 76: 11.11 77: 10.72 78: 10.72 79: 10.45 80: 9.72 81: 9.42 82: 4.38 83: 10.67 84: 10.41 85: 10.48 86: 10.15 87: 2.86 88: 9.89 89: 10.30 90: 10.25 91: 10.56 92: 11.53 93: 10.41 94: 4.39 95: 5.11 96: 4.81 97: 5.98 98: 11.39 99: 11.42 100: 11.41 101: 6.52 102: 5.54 103: 4.66 104: 3.81 105: 3.69 106: 9.48 107: 5.08 108: 6.81 109: 9.00 110: 6.60 111: 6.44 112: 11.26 113: 4.78 114: 6.51 115: 4.06 116: 3.93 117: 3.98 118: 8.48 119: 3.52 120: 3.55 121: 3.50 122: 8.22 123: 8.17 124: 9.73 125: 9.27 126: 9.24 127: 9.40 128: 7.50 129: 7.93 130: 8.37 131: 7.79 132: 7.96 133: 7.30 134: 7.19 135: 8.82 136: 9.33 137: 6.85 138: 6.71 139: 6.63 140: 9.29 141: 9.26 142: 7.87 143: 7.66 144: 7.80 145: 9.02 146: 6.91 147: 9.51 148: 5.57 149: 5.66 150: 7.38 151: 4.72 152: 6.81 153: 4.03 154: 3.43 155: 3.65 156: 4.04 157: 3.93 158: 8.55 159: 6.34 160: 4.71 161: 9.05 162: 4.11 163: 4.90 164: 4.36 165: 5.02 166: 5.13 167: 5.08 168: 4.96 169: 4.68 170: 5.40 171: 5.03 172: 4.05 173: 4.66 174: 3.69 175: 5.74 176: 7.22 177: 7.16 178: 4.97 179: 7.29 180: 5.24 181: 8.70 182: 5.57 183: 4.98 184: 4.62 185: 8.20 186: 4.20 187: 7.67 188: 5.81 189: 6.08 190: 4.66 191: 6.44 192: 6.00 193: 8.41 194: 6.86 195: 4.21 196: 9.12 197: 10.09 198: 10.38 199: 10.46 200: 4.75 201: 7.27 202: 3.46 203: 9.52 204: 9.97 205: 4.75 206: 5.08 207: 4.83 208: 1.96 209: 6.96 210: 5.08 211: 2.45 212: 2.10 213: 2.36 214: 9.03 215: 2.88 216: 1.92 217: 1.86 218: 2.27 219: 11.59 220: 10.20 221: 10.19 222: 10.96 223: 6.99 224: 11.89 225: 9.89 226: 11.53 227: 11.53 228: 11.52 229: 1.78 230: 1.95 231: 1.83 232: 1.79 233: 1.72 234: 1.54 235: 1.76 236: 1.58 237: 1.63 238: 1.70 239: 1.61 240: 1.65 241: 1.77 242: 1.70 243: 1.72 244: 1.72 245: 1.74 246: 1.80 247: 1.87 248: 1.74 249: 1.60 250: 1.72 251: 1.67 252: 1.77 253: 1.75 254: 1.77 255: 2.06 256: 1.76 257: 1.77 258: 1.78 259: 1.81 260: 1.82 261: 1.83 262: 1.88 263: 1.77 264: 1.88 265: 1.89 266: 1.86 267: 1.89 268: 1.89 269: 1.55 270: 1.80 IR intensities (km·mol⁻¹) 1: 0.48 2: 6.78 3: 8.96 4: 1.35 5: 4.05 6: 2.76 7: 1.24 8: 7.01 9: 0.83 10: 1.56 11: 4.28 12: 11.29 13: 0.26 14: 3.02 15: 31.43 16: 2.28 17: 8.99 18: 6.90 19: 18.94 20: 2.11 21: 7.34 22: 1.81 23: 36.22 24: 8.14 25: 95.65 26: 38.02 27: 7.53 28: 23.86 29: 12.53 30: 7.05 31: 82.01 32: 28.32 33: 8.15 34: 49.15 35: 78.53 36: 59.95 37: 58.09 38: 25.36 39:162.45 40: 0.53 41: 6.35 42: 77.09 43: 27.23 44: 6.31 45: 1.79 46: 19.29 47: 27.41 48: 99.40 49: 37.98 50: 13.67 51: 2.87 52: 7.48 53: 16.21 54: 26.64 55: 49.46 56: 0.97 57: 10.57 58: 3.95 59: 19.53 60: 6.85 61: 3.79 62: 16.16 63: 22.22 64: 47.39 65: 37.31 66: 3.86 67: 6.58 68: 36.37 69: 4.29 70: 2.98 71: 17.14 72: 7.32 73: 16.76 74: 30.40 75: 14.47 76: 2.16 77: 23.67 78: 12.51 79: 19.22 80: 3.96 81: 20.36 82: 45.10 83: 5.61 84: 37.57 85: 25.20 86: 9.55 87: 26.57 88: 68.42 89: 45.11 90: 7.03 91: 8.93 92: 45.92 93: 7.96 94: 25.67 95: 81.69 96: 10.00 97:140.68 98: 1.58 99: 3.64 100: 2.84 101: 3.47 102: 22.85 103: 12.27 104: 4.20 105: 3.88 106: 24.91 107: 13.06 108: 22.07 109: 22.48 110: 27.51 111: 5.20 112:157.69 113: 9.00 114: 47.59 115: 0.66 116: 2.06 117: 13.10 118:152.45 119: 2.02 120: 5.57 121: 3.11 122: 93.84 123: 9.74 124: 18.61 125: 6.85 126: 28.87 127:102.86 128: 74.91 129: 10.11 130:130.28 131: 79.05 132: 18.07 133: 50.43 134: 40.43 135:110.49 136: 41.59 137: 7.16 138: 70.03 139: 27.72 140: 60.75 141:118.01 142: 28.21 143:134.10 144: 49.38 145: 2.65 146: 23.35 147:177.97 148: 16.01 149: 46.63 150: 7.64 151: 98.88 152:663.79 153: 10.28 154: 14.35 155: 2.31 156: 4.99 157: 8.87 158:158.25 159: 27.89 160: 46.96 161: 47.45 162: 15.96 163: 19.92 164: 36.78 165: 14.70 166: 36.43 167: 66.71 168: 38.03 169: 26.86 170: 20.86 171: 98.22 172: 14.15 173: 46.93 174: 19.88 175:114.56 176:423.64 177: 36.73 178:191.81 179:914.06 180: 12.79 181:823.74 182:289.84 183:156.24 184: 50.78 185:289.59 186: 12.17 187: 43.56 188: 24.30 189: 57.43 190: 36.60 191: 20.05 192: 7.11 193:102.94 194: 13.15 195: 16.01 196: 18.35 197:215.78 198:201.75 199:162.15 200:117.97 201:128.30 202: 5.89 203:****** 204: 41.40 205: 26.58 206: 37.47 207:421.50 208: 36.00 209:266.20 210:198.47 211: 47.09 212: 21.60 213: 35.71 214:****** 215: 45.46 216: 46.77 217: 12.52 218: 68.84 219: 38.40 220:294.67 221:191.24 222:****** 223:973.88 224: 76.99 225:516.60 226:164.56 227: 46.93 228:137.87 229:273.94 230:241.29 231:212.72 232: 32.41 233:185.03 234:608.75 235:214.47 236:141.67 237:594.45 238: 39.71 239:379.40 240:130.91 241:617.99 242:288.61 243:224.55 244: 99.19 245:145.38 246: 18.93 247: 14.97 248: 70.58 249: 63.88 250: 19.08 251: 75.64 252: 63.41 253: 16.51 254: 78.16 255:102.30 256: 5.46 257: 1.25 258: 3.37 259: 11.57 260: 13.38 261: 52.86 262:114.78 263: 28.34 264:143.66 265: 39.51 266: 30.76 267:187.18 268:636.26 269: 52.95 270:193.51 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 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 11.218900424691302 inverting freq 2 8.0505137557287778 ................................................... : SETUP : :.................................................: : # frequencies 264 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 11.22 -2.32036 ( 0.25%) -1.49921 ( 99.75%) -1.50129 2 8.05 -2.51695 ( 0.07%) -1.59751 ( 99.93%) -1.59813 3 15.40 -2.13258 ( 0.89%) -1.40531 ( 99.11%) -1.41180 4 26.48 -1.81195 ( 7.29%) -1.24487 ( 92.71%) -1.28621 5 33.76 -1.66828 ( 17.20%) -1.17291 ( 82.80%) -1.25812 6 41.55 -1.54560 ( 32.28%) -1.11141 ( 67.72%) -1.25157 7 42.82 -1.52776 ( 34.98%) -1.10246 ( 65.02%) -1.25122 8 52.53 -1.40717 ( 54.93%) -1.04190 ( 45.07%) -1.24253 9 62.09 -1.30877 ( 70.40%) -0.99239 ( 29.60%) -1.21511 10 71.64 -1.22477 ( 80.82%) -0.95002 ( 19.18%) -1.17207 11 75.93 -1.19065 ( 84.17%) -0.93278 ( 15.83%) -1.14983 12 79.83 -1.16128 ( 86.67%) -0.91793 ( 13.33%) -1.12883 13 87.35 -1.10867 ( 90.31%) -0.89126 ( 9.69%) -1.08759 14 91.62 -1.08087 ( 91.85%) -0.87715 ( 8.15%) -1.06427 15 97.76 -1.04309 ( 93.59%) -0.85793 ( 6.41%) -1.03123 16 110.24 -0.97335 ( 95.94%) -0.82232 ( 4.06%) -0.96722 17 121.94 -0.91514 ( 97.25%) -0.79244 ( 2.75%) -0.91176 18 134.73 -0.85789 ( 98.14%) -0.76290 ( 1.86%) -0.85613 19 143.13 -0.82339 ( 98.53%) -0.74499 ( 1.47%) -0.82224 20 150.07 -0.79645 ( 98.78%) -0.73095 ( 1.22%) -0.79565 21 154.10 -0.78146 ( 98.90%) -0.72311 ( 1.10%) -0.78082 22 161.31 -0.75562 ( 99.09%) -0.70956 ( 0.91%) -0.75520 23 166.95 -0.73629 ( 99.20%) -0.69937 ( 0.80%) -0.73599 24 174.97 -0.71002 ( 99.34%) -0.68548 ( 0.66%) -0.70986 25 180.70 -0.69205 ( 99.42%) -0.67593 ( 0.58%) -0.69196 26 184.71 -0.67988 ( 99.47%) -0.66944 ( 0.53%) -0.67982 27 193.95 -0.65286 ( 99.56%) -0.65497 ( 0.44%) -0.65287 28 212.24 -0.60356 ( 99.69%) -0.62828 ( 0.31%) -0.60363 29 217.75 -0.58965 ( 99.72%) -0.62068 ( 0.28%) -0.58974 30 225.73 -0.57027 ( 99.76%) -0.61002 ( 0.24%) -0.57036 31 237.30 -0.54354 ( 99.80%) -0.59521 ( 0.20%) -0.54364 32 243.08 -0.53078 ( 99.82%) -0.58808 ( 0.18%) -0.53088 33 247.53 -0.52119 ( 99.83%) -0.58270 ( 0.17%) -0.52129 34 265.40 -0.48479 ( 99.87%) -0.56206 ( 0.13%) -0.48489 35 271.67 -0.47274 ( 99.89%) -0.55514 ( 0.11%) -0.47284 36 277.59 -0.46168 ( 99.89%) -0.54876 ( 0.11%) -0.46177 37 279.60 -0.45799 ( 99.90%) -0.54661 ( 0.10%) -0.45808 38 285.96 -0.44656 ( 99.91%) -0.53995 ( 0.09%) -0.44664 39 296.62 -0.42812 ( 99.92%) -0.52911 ( 0.08%) -0.42820 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.772E+19 25208.467 159.495 156.180 ROT 0.617E+08 888.752 2.981 38.630 INT 0.477E+27 26097.220 162.476 194.810 TR 0.189E+29 1481.254 4.968 45.601 TOT 27578.4735 167.4439 240.4108 1005.8787 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.439491E-01 0.765416E+00 0.114227E+00 0.651189E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -131.951078363885 Eh :: ::.................................................:: :: total energy -132.602267527309 Eh :: :: zero point energy 0.721466985235 Eh :: :: G(RRHO) w/o ZPVE -0.070277821810 Eh :: :: G(RRHO) contrib. 0.651189163425 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 2 significant imaginary frequencies writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -132.602267527309 Eh | | TOTAL ENTHALPY -131.836851447119 Eh | | TOTAL FREE ENERGY -131.951078363885 Eh | | GRADIENT NORM 0.000726871020 Eh/α | | HOMO-LUMO GAP 0.093878515689 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:47:26.376 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 2.607 sec * cpu-time: 0 d, 0 h, 8 min, 15.299 sec * ratio c/w: 7.911 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.164 sec * cpu-time: 0 d, 0 h, 0 min, 1.263 sec * ratio c/w: 7.708 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 33.030 sec * cpu-time: 0 d, 0 h, 4 min, 24.080 sec * ratio c/w: 7.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 29.197 sec * cpu-time: 0 d, 0 h, 3 min, 48.398 sec * ratio c/w: 7.823 speedup