----------------------------------------------------------- | ===================== | | 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 09:47:29.240 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node309 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 268 : : # atomic orbitals 267 : : # shells 155 : : # electrons 281 : : 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 -155.5094084 -0.155509E+03 0.469E-05 0.02 0.0 T 2 -155.5094084 0.102451E-07 0.415E-04 0.02 24.1 T 3 -155.5094084 -0.816505E-08 0.221E-04 0.02 45.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7285254 -19.8242 ... ... ... ... 135 2.0000 -0.3716100 -10.1120 136 2.0000 -0.3664855 -9.9726 137 2.0000 -0.3606425 -9.8136 138 2.0000 -0.3594805 -9.7820 139 2.0000 -0.3569925 -9.7143 140 2.0000 -0.3490554 -9.4983 141 0.4569 -0.2811023 -7.6492 (HOMO) 142 0.2640 -0.2802924 -7.6271 (LUMO) 143 0.1530 -0.2796407 -7.6094 144 0.1261 -0.2794269 -7.6036 145 -0.2512460 -6.8368 146 -0.2435391 -6.6270 ... ... ... 267 1.4650749 39.8667 ------------------------------------------------------------- HL-Gap 0.0008099 Eh 0.0220 eV Fermi-level -0.2981726 Eh -8.1137 eV SCC (total) 0 d, 0 h, 0 min, 0.142 sec SCC setup ... 0 min, 0.004 sec ( 2.894%) Dispersion ... 0 min, 0.004 sec ( 2.479%) classical contributions ... 0 min, 0.000 sec ( 0.208%) integral evaluation ... 0 min, 0.019 sec ( 13.146%) iterations ... 0 min, 0.047 sec ( 33.218%) molecular gradient ... 0 min, 0.067 sec ( 46.895%) printout ... 0 min, 0.002 sec ( 1.133%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -153.552443060981 Eh :: :: total w/o Gsasa/hb -153.510623498354 Eh :: :: gradient norm 0.089242993413 Eh/a0 :: :: HOMO-LUMO gap 0.022039596993 eV :: ::.................................................:: :: SCC energy -155.509408423622 Eh :: :: -> isotropic ES 0.211488072127 Eh :: :: -> anisotropic ES 0.022782736092 Eh :: :: -> anisotropic XC 0.101125064482 Eh :: :: -> dispersion -0.151248266814 Eh :: :: -> Gsolv -0.083704966298 Eh :: :: -> Gelec -0.041885403671 Eh :: :: -> Gsasa -0.046343442499 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.947141197484 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 300 : : ANC micro-cycles 20 : : degrees of freedom 294 : :.................................................: : 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 9.9370808179077112E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010061 0.010166 0.010246 0.010349 0.010513 0.010553 0.010664 0.010748 0.010899 0.010928 0.010987 Highest eigenvalues 2.078603 2.099134 2.102324 2.127284 2.136895 2.141028 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -155.5094084 -0.155509E+03 0.361E-05 0.02 0.0 T 2 -155.5094084 0.796675E-08 0.241E-04 0.02 41.4 T 3 -155.5094084 -0.654512E-08 0.232E-04 0.02 43.0 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.066 sec * total energy : -153.5524431 Eh change -0.6817231E-09 Eh gradient norm : 0.0892419 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3478683 α lambda -0.1913458E-01 maximum displ.: 0.0923214 α in ANC's #71, #66, #165, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -155.5843959 -0.155584E+03 0.844E-01 0.02 0.0 T 2 -155.4192709 0.165125E+00 0.333E+00 0.98 1.0 T 3 -155.5403508 -0.121080E+00 0.147E+00 0.43 1.0 T 4 -155.6034571 -0.631062E-01 0.407E-01 0.03 1.0 T 5 -155.5995575 0.389959E-02 0.521E-01 0.03 1.0 T 6 -155.5914021 0.815544E-02 0.659E-01 0.01 1.0 T 7 -155.6088529 -0.174508E-01 0.124E-01 0.00 1.0 T 8 -155.6065085 0.234444E-02 0.340E-01 0.04 1.0 T 9 -155.6103359 -0.382747E-02 0.968E-02 0.01 1.0 T 10 -155.6087221 0.161382E-02 0.237E-01 0.03 1.0 T 11 -155.6106583 -0.193614E-02 0.249E-02 0.01 1.0 T 12 -155.6105435 0.114794E-03 0.650E-02 0.02 1.0 T 13 -155.6106834 -0.139967E-03 0.154E-03 0.01 6.5 T 14 -155.6106809 0.253415E-05 0.861E-03 0.01 1.2 T 15 -155.6106834 -0.255754E-05 0.170E-03 0.01 5.9 T 16 -155.6106832 0.269718E-06 0.334E-03 0.01 3.0 T 17 -155.6106834 -0.219076E-06 0.217E-03 0.01 4.6 T 18 -155.6106835 -0.114619E-06 0.115E-03 0.01 8.7 T 19 -155.6106836 -0.429342E-07 0.185E-04 0.01 54.0 T 20 -155.6106836 -0.657678E-09 0.145E-04 0.01 68.8 T SCC iter. ... 0 min, 0.252 sec gradient ... 0 min, 0.066 sec * total energy : -153.5658230 Eh change -0.1337993E-01 Eh gradient norm : 0.0400183 Eh/α predicted -0.1072716E-01 ( -19.83%) displ. norm : 0.4278814 α lambda -0.8294285E-02 maximum displ.: 0.1284856 α in ANC's #11, #22, #15, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -155.6497387 -0.155650E+03 0.794E-01 0.02 0.0 T 2 -155.4933259 0.156413E+00 0.332E+00 0.99 1.0 T 3 -155.5964956 -0.103170E+00 0.157E+00 0.36 1.0 T 4 -155.6657931 -0.692975E-01 0.221E-01 0.01 1.0 T 5 -155.6710422 -0.524916E-02 0.894E-02 0.00 1.0 T 6 -155.6560827 0.149595E-01 0.693E-01 0.01 1.0 T 7 -155.6706736 -0.145909E-01 0.198E-01 0.02 1.0 T 8 -155.6707084 -0.348048E-04 0.154E-01 0.02 1.0 T 9 -155.6709694 -0.260984E-03 0.687E-02 0.00 1.0 T 10 -155.6717301 -0.760635E-03 0.167E-02 0.01 1.0 T 11 -155.6717516 -0.215365E-04 0.858E-03 0.01 1.2 T 12 -155.6716968 0.547472E-04 0.425E-02 0.01 1.0 T 13 -155.6717354 -0.385736E-04 0.244E-02 0.01 1.0 T 14 -155.6717534 -0.180152E-04 0.255E-03 0.01 3.9 T 15 -155.6717537 -0.248329E-06 0.521E-04 0.01 19.2 T 16 -155.6717536 0.857779E-07 0.168E-03 0.01 5.9 T 17 -155.6717537 -0.902187E-07 0.177E-04 0.01 56.6 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.066 sec * total energy : -153.5699934 Eh change -0.4170452E-02 Eh gradient norm : 0.0199319 Eh/α predicted -0.4906414E-02 ( 17.65%) displ. norm : 0.4702364 α lambda -0.5157116E-02 maximum displ.: 0.1621956 α in ANC's #42, #11, #41, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -155.6737182 -0.155674E+03 0.632E-01 0.01 0.0 T 2 -155.5280136 0.145705E+00 0.288E+00 0.63 1.0 T 3 -155.6407305 -0.112717E+00 0.113E+00 0.07 1.0 T 4 -155.6667091 -0.259786E-01 0.679E-01 0.01 1.0 T 5 -155.6674775 -0.768328E-03 0.640E-01 0.05 1.0 T 6 -155.6670078 0.469638E-03 0.624E-01 0.03 1.0 T 7 -155.6755078 -0.849992E-02 0.432E-01 0.02 1.0 T 8 -155.6827654 -0.725767E-02 0.205E-01 0.04 1.0 T 9 -155.6819043 0.861166E-03 0.431E-01 0.01 1.0 T 10 -155.6873218 -0.541757E-02 0.138E-01 0.02 1.0 T 11 -155.6884580 -0.113614E-02 0.464E-02 0.00 1.0 T 12 -155.6885541 -0.961252E-04 0.149E-02 0.01 1.0 T 13 -155.6885689 -0.147896E-04 0.799E-03 0.01 1.3 T 14 -155.6885481 0.207740E-04 0.257E-02 0.01 1.0 T 15 -155.6885710 -0.229373E-04 0.922E-04 0.01 10.8 T 16 -155.6885698 0.126482E-05 0.582E-03 0.01 1.7 T 17 -155.6885711 -0.128037E-05 0.483E-04 0.01 20.7 T 18 -155.6885710 0.867165E-07 0.192E-03 0.01 5.2 T 19 -155.6885711 -0.107100E-06 0.575E-04 0.01 17.4 T 20 -155.6885711 -0.107300E-07 0.641E-05 0.01 156.1 T SCC iter. ... 0 min, 0.252 sec gradient ... 0 min, 0.066 sec * total energy : -153.5707838 Eh change -0.7903909E-03 Eh gradient norm : 0.0268845 Eh/α predicted -0.3148744E-02 ( 298.38%) displ. norm : 0.2279279 α lambda -0.3195856E-02 maximum displ.: 0.0953154 α in ANC's #11, #15, #22, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -155.6626046 -0.155663E+03 0.537E-01 0.04 0.0 T 2 -155.6151628 0.474418E-01 0.193E+00 0.03 1.0 T 3 -155.6487608 -0.335980E-01 0.819E-01 0.04 1.0 T 4 -155.6428519 0.590893E-02 0.742E-01 0.06 1.0 T 5 -155.6664527 -0.236008E-01 0.363E-01 0.02 1.0 T 6 -155.6712076 -0.475490E-02 0.150E-01 0.00 1.0 T 7 -155.6691126 0.209501E-02 0.327E-01 0.01 1.0 T 8 -155.6719830 -0.287041E-02 0.118E-01 0.01 1.0 T 9 -155.6723053 -0.322304E-03 0.639E-02 0.01 1.0 T 10 -155.6724255 -0.120143E-03 0.215E-02 0.00 1.0 T 11 -155.6723581 0.674112E-04 0.509E-02 0.01 1.0 T 12 -155.6723897 -0.316479E-04 0.397E-02 0.01 1.0 T 13 -155.6724409 -0.511674E-04 0.571E-03 0.01 1.8 T 14 -155.6724393 0.160100E-05 0.949E-03 0.01 1.1 T 15 -155.6724417 -0.246147E-05 0.342E-03 0.01 2.9 T 16 -155.6724420 -0.259872E-06 0.179E-03 0.01 5.6 T 17 -155.6724418 0.191676E-06 0.300E-03 0.01 3.3 T 18 -155.6724420 -0.199748E-06 0.169E-03 0.01 5.9 T 19 -155.6724421 -0.902993E-07 0.306E-04 0.01 32.7 T 20 -155.6724421 -0.219683E-08 0.143E-04 0.01 69.8 T SCC iter. ... 0 min, 0.251 sec gradient ... 0 min, 0.066 sec * total energy : -153.5727787 Eh change -0.1994846E-02 Eh gradient norm : 0.0102540 Eh/α predicted -0.1680949E-02 ( -15.74%) displ. norm : 0.3242179 α lambda -0.1176164E-02 maximum displ.: 0.1367168 α in ANC's #15, #22, #21, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -155.6604560 -0.155660E+03 0.269E-01 0.01 0.0 T 2 -155.5628218 0.976342E-01 0.214E+00 0.31 1.0 T 3 -155.6517379 -0.889161E-01 0.569E-01 0.02 1.0 T 4 -155.6599124 -0.817456E-02 0.163E-01 0.02 1.0 T 5 -155.6586284 0.128400E-02 0.316E-01 0.03 1.0 T 6 -155.6610501 -0.242168E-02 0.192E-01 0.01 1.0 T 7 -155.6621725 -0.112240E-02 0.444E-02 0.01 1.0 T 8 -155.6623293 -0.156803E-03 0.671E-02 0.01 1.0 T 9 -155.6623610 -0.316158E-04 0.635E-02 0.00 1.0 T 10 -155.6624819 -0.120955E-03 0.884E-03 0.01 1.1 T 11 -155.6624818 0.639929E-07 0.104E-02 0.01 1.0 T 12 -155.6624849 -0.309852E-05 0.216E-03 0.01 4.6 T 13 -155.6624851 -0.139939E-06 0.728E-04 0.01 13.7 T 14 -155.6624849 0.140936E-06 0.233E-03 0.01 4.3 T 15 -155.6624851 -0.165654E-06 0.364E-04 0.01 27.4 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.066 sec * total energy : -153.5736183 Eh change -0.8396254E-03 Eh gradient norm : 0.0064192 Eh/α predicted -0.6498994E-03 ( -22.60%) displ. norm : 0.4310782 α lambda -0.8992370E-03 maximum displ.: 0.1742017 α in ANC's #15, #21, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -155.6575794 -0.155658E+03 0.256E-01 0.01 0.0 T 2 -155.5611274 0.964520E-01 0.212E+00 0.26 1.0 T 3 -155.6538431 -0.927157E-01 0.305E-01 0.01 1.0 T 4 -155.6560592 -0.221607E-02 0.178E-01 0.01 1.0 T 5 -155.6578469 -0.178771E-02 0.204E-01 0.02 1.0 T 6 -155.6579646 -0.117700E-03 0.146E-01 0.00 1.0 T 7 -155.6591012 -0.113662E-02 0.347E-02 0.01 1.0 T 8 -155.6588939 0.207290E-03 0.108E-01 0.01 1.0 T 9 -155.6591816 -0.287634E-03 0.513E-02 0.01 1.0 T 10 -155.6592591 -0.775851E-04 0.995E-03 0.01 1.0 T 11 -155.6592614 -0.220806E-05 0.637E-03 0.01 1.6 T 12 -155.6592624 -0.107330E-05 0.105E-03 0.01 9.5 T 13 -155.6592624 0.392441E-07 0.118E-03 0.01 8.5 T 14 -155.6592623 0.647884E-07 0.200E-03 0.01 5.0 T 15 -155.6592624 -0.500534E-07 0.159E-03 0.01 6.3 T 16 -155.6592624 -0.769892E-07 0.170E-04 0.01 58.9 T 17 -155.6592624 -0.374541E-09 0.117E-04 0.01 85.2 T SCC iter. ... 0 min, 0.214 sec gradient ... 0 min, 0.066 sec * total energy : -153.5742974 Eh change -0.6791049E-03 Eh gradient norm : 0.0081732 Eh/α predicted -0.5331748E-03 ( -21.49%) displ. norm : 0.4704797 α lambda -0.7525907E-03 maximum displ.: 0.1822559 α in ANC's #15, #9, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -155.6620888 -0.155662E+03 0.787E-02 0.01 0.0 T 2 -155.6571399 0.494889E-02 0.223E-01 0.05 1.0 T 3 -155.6587279 -0.158799E-02 0.380E-01 0.01 1.0 T 4 -155.6586058 0.122073E-03 0.197E-01 0.02 1.0 T 5 -155.6618915 -0.328573E-02 0.880E-02 0.01 1.0 T 6 -155.6610532 0.838344E-03 0.138E-01 0.00 1.0 T 7 -155.6619949 -0.941707E-03 0.651E-02 0.01 1.0 T 8 -155.6621661 -0.171224E-03 0.104E-02 0.01 1.0 T 9 -155.6621661 0.183145E-07 0.111E-02 0.01 1.0 T 10 -155.6621686 -0.250245E-05 0.596E-03 0.01 1.7 T 11 -155.6621697 -0.108788E-05 0.101E-03 0.01 9.9 T 12 -155.6621697 0.196407E-07 0.133E-03 0.01 7.5 T 13 -155.6621697 -0.243585E-07 0.993E-04 0.01 10.1 T 14 -155.6621697 -0.136291E-07 0.755E-04 0.01 13.3 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.066 sec * total energy : -153.5748723 Eh change -0.5749128E-03 Eh gradient norm : 0.0079989 Eh/α predicted -0.4596084E-03 ( -20.06%) displ. norm : 0.4575042 α lambda -0.6104039E-03 maximum displ.: 0.1875215 α in ANC's #9, #15, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -155.6643794 -0.155664E+03 0.312E-01 0.01 0.0 T 2 -155.6343908 0.299887E-01 0.140E+00 0.05 1.0 T 3 -155.6512662 -0.168754E-01 0.712E-01 0.02 1.0 T 4 -155.6514285 -0.162230E-03 0.662E-01 0.05 1.0 T 5 -155.6642208 -0.127923E-01 0.353E-01 0.01 1.0 T 6 -155.6652785 -0.105774E-02 0.313E-01 0.01 1.0 T 7 -155.6677082 -0.242972E-02 0.794E-02 0.00 1.0 T 8 -155.6662799 0.142835E-02 0.225E-01 0.01 1.0 T 9 -155.6668038 -0.523867E-03 0.197E-01 0.02 1.0 T 10 -155.6678573 -0.105350E-02 0.524E-02 0.01 1.0 T 11 -155.6679295 -0.721899E-04 0.116E-02 0.01 1.0 T 12 -155.6679252 0.425385E-05 0.167E-02 0.01 1.0 T 13 -155.6679328 -0.757279E-05 0.115E-03 0.01 8.7 T 14 -155.6679328 0.167895E-07 0.154E-03 0.01 6.5 T 15 -155.6679328 -0.515011E-07 0.557E-04 0.01 18.0 T 16 -155.6679328 0.147134E-07 0.893E-04 0.01 11.2 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.067 sec * total energy : -153.5753348 Eh change -0.4625037E-03 Eh gradient norm : 0.0052803 Eh/α predicted -0.3690846E-03 ( -20.20%) displ. norm : 0.4236204 α lambda -0.4289326E-03 maximum displ.: 0.1840098 α in ANC's #9, #12, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -155.6659128 -0.155666E+03 0.416E-01 0.02 0.0 T 2 -155.6302240 0.356888E-01 0.170E+00 0.04 1.0 T 3 -155.6541045 -0.238805E-01 0.795E-01 0.01 1.0 T 4 -155.6512118 0.289264E-02 0.722E-01 0.06 1.0 T 5 -155.6638870 -0.126752E-01 0.528E-01 0.01 1.0 T 6 -155.6715718 -0.768473E-02 0.399E-02 0.01 1.0 T 7 -155.6691126 0.245915E-02 0.290E-01 0.01 1.0 T 8 -155.6708821 -0.176948E-02 0.153E-01 0.00 1.0 T 9 -155.6697042 0.117791E-02 0.271E-01 0.02 1.0 T 10 -155.6716601 -0.195592E-02 0.286E-02 0.01 1.0 T 11 -155.6716776 -0.175210E-04 0.110E-02 0.01 1.0 T 12 -155.6716779 -0.296179E-06 0.981E-03 0.01 1.0 T 13 -155.6716805 -0.255635E-05 0.831E-04 0.01 12.0 T 14 -155.6716805 -0.170449E-07 0.234E-04 0.01 42.8 T 15 -155.6716805 0.400830E-07 0.125E-03 0.01 8.0 T 16 -155.6716805 -0.240275E-07 0.798E-04 0.01 12.5 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.067 sec * total energy : -153.5756482 Eh change -0.3133252E-03 Eh gradient norm : 0.0033339 Eh/α predicted -0.2529557E-03 ( -19.27%) displ. norm : 0.3439267 α lambda -0.2617952E-03 maximum displ.: 0.1528671 α in ANC's #9, #3, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -155.6700690 -0.155670E+03 0.274E-01 0.01 0.0 T 2 -155.6448636 0.252054E-01 0.134E+00 0.01 1.0 T 3 -155.6590462 -0.141827E-01 0.710E-01 0.03 1.0 T 4 -155.6659535 -0.690725E-02 0.411E-01 0.02 1.0 T 5 -155.6716846 -0.573116E-02 0.131E-01 0.02 1.0 T 6 -155.6703584 0.132627E-02 0.281E-01 0.01 1.0 T 7 -155.6715147 -0.115628E-02 0.177E-01 0.00 1.0 T 8 -155.6720691 -0.554425E-03 0.116E-01 0.01 1.0 T 9 -155.6720211 0.479759E-04 0.132E-01 0.01 1.0 T 10 -155.6724384 -0.417345E-03 0.464E-02 0.01 1.0 T 11 -155.6724902 -0.517014E-04 0.100E-02 0.01 1.0 T 12 -155.6724877 0.247064E-05 0.139E-02 0.01 1.0 T 13 -155.6724925 -0.485970E-05 0.258E-03 0.01 3.9 T 14 -155.6724927 -0.147809E-06 0.891E-04 0.01 11.2 T 15 -155.6724927 -0.211385E-07 0.416E-04 0.01 24.0 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.066 sec * total energy : -153.5758449 Eh change -0.1967803E-03 Eh gradient norm : 0.0038798 Eh/α predicted -0.1463814E-03 ( -25.61%) displ. norm : 0.3319035 α lambda -0.2234804E-03 maximum displ.: 0.1416348 α in ANC's #9, #3, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -155.6714685 -0.155671E+03 0.558E-02 0.01 0.0 T 2 -155.6590335 0.124350E-01 0.597E-01 0.03 1.0 T 3 -155.6705313 -0.114977E-01 0.144E-01 0.01 1.0 T 4 -155.6704871 0.441135E-04 0.128E-01 0.01 1.0 T 5 -155.6696476 0.839587E-03 0.253E-01 0.01 1.0 T 6 -155.6714016 -0.175400E-02 0.509E-02 0.02 1.0 T 7 -155.6715531 -0.151503E-03 0.255E-02 0.01 1.0 T 8 -155.6715761 -0.230872E-04 0.219E-02 0.01 1.0 T 9 -155.6715911 -0.149837E-04 0.115E-02 0.01 1.0 T 10 -155.6715935 -0.236140E-05 0.800E-03 0.01 1.3 T 11 -155.6715951 -0.159382E-05 0.245E-03 0.01 4.1 T 12 -155.6715951 -0.373970E-07 0.224E-03 0.01 4.5 T 13 -155.6715953 -0.141358E-06 0.123E-04 0.01 81.0 T 14 -155.6715953 0.249332E-08 0.334E-04 0.01 29.9 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.066 sec * total energy : -153.5760185 Eh change -0.1735377E-03 Eh gradient norm : 0.0042409 Eh/α predicted -0.1240502E-03 ( -28.52%) displ. norm : 0.3559939 α lambda -0.2245955E-03 maximum displ.: 0.1368776 α in ANC's #9, #5, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -155.6687501 -0.155669E+03 0.185E-01 0.02 0.0 T 2 -155.5854411 0.833090E-01 0.198E+00 0.19 1.0 T 3 -155.6616394 -0.761982E-01 0.403E-01 0.02 1.0 T 4 -155.6685162 -0.687689E-02 0.185E-01 0.01 1.0 T 5 -155.6666234 0.189287E-02 0.339E-01 0.02 1.0 T 6 -155.6696352 -0.301180E-02 0.771E-02 0.02 1.0 T 7 -155.6694665 0.168674E-03 0.102E-01 0.01 1.0 T 8 -155.6696760 -0.209479E-03 0.676E-02 0.01 1.0 T 9 -155.6698085 -0.132561E-03 0.810E-03 0.01 1.2 T 10 -155.6698084 0.140449E-06 0.940E-03 0.01 1.1 T 11 -155.6698108 -0.238477E-05 0.880E-04 0.01 11.4 T 12 -155.6698104 0.377780E-06 0.382E-03 0.01 2.6 T 13 -155.6698108 -0.390216E-06 0.574E-04 0.01 17.4 T 14 -155.6698108 0.393732E-08 0.717E-04 0.01 13.9 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.067 sec * total energy : -153.5761942 Eh change -0.1757365E-03 Eh gradient norm : 0.0037646 Eh/α predicted -0.1265342E-03 ( -28.00%) displ. norm : 0.3828085 α lambda -0.2182873E-03 maximum displ.: 0.1522383 α in ANC's #5, #3, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -155.6651485 -0.155665E+03 0.307E-01 0.03 0.0 T 2 -155.5588067 0.106342E+00 0.237E+00 0.35 1.0 T 3 -155.6360892 -0.772825E-01 0.104E+00 0.06 1.0 T 4 -155.6674002 -0.313110E-01 0.124E-01 0.03 1.0 T 5 -155.6638153 0.358488E-02 0.371E-01 0.01 1.0 T 6 -155.6677164 -0.390106E-02 0.760E-02 0.02 1.0 T 7 -155.6680716 -0.355177E-03 0.254E-02 0.01 1.0 T 8 -155.6677776 0.294000E-03 0.109E-01 0.01 1.0 T 9 -155.6681122 -0.334606E-03 0.340E-02 0.01 1.0 T 10 -155.6681413 -0.291330E-04 0.103E-02 0.01 1.0 T 11 -155.6681430 -0.166204E-05 0.102E-02 0.01 1.0 T 12 -155.6681443 -0.130209E-05 0.730E-03 0.01 1.4 T 13 -155.6681457 -0.145327E-05 0.279E-04 0.01 35.8 T 14 -155.6681457 0.149754E-08 0.286E-04 0.01 34.9 T 15 -155.6681457 -0.152201E-08 0.244E-04 0.01 40.9 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.067 sec * total energy : -153.5763654 Eh change -0.1711445E-03 Eh gradient norm : 0.0032021 Eh/α predicted -0.1251433E-03 ( -26.88%) displ. norm : 0.4030875 α lambda -0.2061790E-03 maximum displ.: 0.1629939 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -155.6642264 -0.155664E+03 0.327E-01 0.03 0.0 T 2 -155.5512148 0.113012E+00 0.243E+00 0.39 1.0 T 3 -155.6277133 -0.764985E-01 0.116E+00 0.08 1.0 T 4 -155.6668105 -0.390972E-01 0.180E-01 0.03 1.0 T 5 -155.6653224 0.148811E-02 0.284E-01 0.02 1.0 T 6 -155.6667263 -0.140384E-02 0.950E-02 0.03 1.0 T 7 -155.6676406 -0.914309E-03 0.304E-02 0.01 1.0 T 8 -155.6672949 0.345689E-03 0.120E-01 0.01 1.0 T 9 -155.6677287 -0.433772E-03 0.271E-02 0.02 1.0 T 10 -155.6677481 -0.194581E-04 0.860E-03 0.02 1.2 T 11 -155.6677479 0.173128E-06 0.112E-02 0.02 1.0 T 12 -155.6677492 -0.130747E-05 0.895E-03 0.02 1.1 T 13 -155.6677514 -0.219154E-05 0.105E-03 0.02 9.5 T 14 -155.6677515 -0.227701E-07 0.465E-04 0.02 21.5 T 15 -155.6677515 0.426996E-08 0.598E-04 0.02 16.7 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.067 sec * total energy : -153.5765263 Eh change -0.1609855E-03 Eh gradient norm : 0.0034274 Eh/α predicted -0.1198402E-03 ( -25.56%) displ. norm : 0.4093610 α lambda -0.1880668E-03 maximum displ.: 0.1696803 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -155.6659079 -0.155666E+03 0.276E-01 0.03 0.0 T 2 -155.5563418 0.109566E+00 0.230E+00 0.33 1.0 T 3 -155.6425504 -0.862085E-01 0.920E-01 0.05 1.0 T 4 -155.6664408 -0.238905E-01 0.235E-01 0.04 1.0 T 5 -155.6639894 0.245141E-02 0.342E-01 0.01 1.0 T 6 -155.6676719 -0.368251E-02 0.140E-01 0.03 1.0 T 7 -155.6684438 -0.771851E-03 0.176E-02 0.02 1.0 T 8 -155.6683025 0.141300E-03 0.662E-02 0.02 1.0 T 9 -155.6684463 -0.143767E-03 0.776E-03 0.02 1.3 T 10 -155.6684518 -0.554614E-05 0.390E-03 0.02 2.6 T 11 -155.6684502 0.160332E-05 0.918E-03 0.02 1.1 T 12 -155.6684518 -0.163309E-05 0.522E-03 0.02 1.9 T 13 -155.6684526 -0.727969E-06 0.112E-03 0.02 8.9 T 14 -155.6684526 -0.370085E-07 0.191E-04 0.02 52.2 T 15 -155.6684526 0.486210E-09 0.212E-04 0.02 47.1 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.067 sec * total energy : -153.5766713 Eh change -0.1449484E-03 Eh gradient norm : 0.0037533 Eh/α predicted -0.1097963E-03 ( -24.25%) displ. norm : 0.3797531 α lambda -0.1627787E-03 maximum displ.: 0.1655804 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -155.6693297 -0.155669E+03 0.183E-01 0.03 0.0 T 2 -155.5736047 0.957250E-01 0.203E+00 0.21 1.0 T 3 -155.6640746 -0.904700E-01 0.450E-01 0.01 1.0 T 4 -155.6684946 -0.441994E-02 0.193E-01 0.04 1.0 T 5 -155.6678639 0.630654E-03 0.256E-01 0.01 1.0 T 6 -155.6702273 -0.236336E-02 0.639E-02 0.03 1.0 T 7 -155.6703738 -0.146521E-03 0.293E-02 0.02 1.0 T 8 -155.6703703 0.354207E-05 0.432E-02 0.02 1.0 T 9 -155.6704218 -0.515063E-04 0.146E-02 0.02 1.0 T 10 -155.6704277 -0.591866E-05 0.450E-03 0.02 2.2 T 11 -155.6704280 -0.308911E-06 0.298E-03 0.02 3.4 T 12 -155.6704283 -0.251996E-06 0.818E-04 0.02 12.2 T 13 -155.6704283 -0.201386E-07 0.212E-04 0.02 47.3 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.066 sec * total energy : -153.5767957 Eh change -0.1243939E-03 Eh gradient norm : 0.0035301 Eh/α predicted -0.9312956E-04 ( -25.13%) displ. norm : 0.3492793 α lambda -0.1380314E-03 maximum displ.: 0.1607453 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -155.6715024 -0.155672E+03 0.859E-02 0.03 0.0 T 2 -155.6293942 0.421082E-01 0.129E+00 0.07 1.0 T 3 -155.6714661 -0.420719E-01 0.855E-02 0.02 1.0 T 4 -155.6712645 0.201618E-03 0.570E-02 0.03 1.0 T 5 -155.6709715 0.293030E-03 0.752E-02 0.01 1.0 T 6 -155.6716708 -0.699336E-03 0.231E-02 0.02 1.0 T 7 -155.6716687 0.206383E-05 0.152E-02 0.02 1.0 T 8 -155.6716953 -0.266011E-04 0.118E-02 0.02 1.0 T 9 -155.6717005 -0.513579E-05 0.438E-03 0.02 2.3 T 10 -155.6717009 -0.443793E-06 0.178E-03 0.02 5.6 T 11 -155.6717010 -0.819044E-07 0.930E-04 0.02 10.7 T 12 -155.6717010 -0.214317E-07 0.337E-04 0.02 29.7 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.067 sec * total energy : -153.5769007 Eh change -0.1050639E-03 Eh gradient norm : 0.0028630 Eh/α predicted -0.7743714E-04 ( -26.30%) displ. norm : 0.3307715 α lambda -0.1269291E-03 maximum displ.: 0.1549773 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -155.6731535 -0.155673E+03 0.416E-02 0.02 0.0 T 2 -155.6703576 0.279592E-02 0.332E-01 0.01 1.0 T 3 -155.6731289 -0.277133E-02 0.377E-02 0.02 1.0 T 4 -155.6727392 0.389720E-03 0.519E-02 0.03 1.0 T 5 -155.6726797 0.594724E-04 0.553E-02 0.01 1.0 T 6 -155.6731622 -0.482506E-03 0.141E-02 0.02 1.0 T 7 -155.6731664 -0.423697E-05 0.884E-03 0.02 1.1 T 8 -155.6731717 -0.530895E-05 0.522E-03 0.02 1.9 T 9 -155.6731735 -0.171991E-05 0.133E-03 0.02 7.5 T 10 -155.6731735 -0.723076E-07 0.113E-03 0.02 8.8 T 11 -155.6731736 -0.156931E-07 0.827E-04 0.02 12.1 T 12 -155.6731736 -0.185416E-07 0.174E-04 0.02 57.5 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.066 sec * total energy : -153.5769968 Eh change -0.9607444E-04 Eh gradient norm : 0.0028714 Eh/α predicted -0.7040877E-04 ( -26.71%) displ. norm : 0.3470695 α lambda -0.1293811E-03 maximum displ.: 0.1668781 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -155.6725516 -0.155673E+03 0.461E-02 0.02 0.0 T 2 -155.6701235 0.242807E-02 0.324E-01 0.01 1.0 T 3 -155.6724002 -0.227673E-02 0.789E-02 0.02 1.0 T 4 -155.6721219 0.278285E-03 0.622E-02 0.03 1.0 T 5 -155.6718256 0.296297E-03 0.766E-02 0.01 1.0 T 6 -155.6725342 -0.708530E-03 0.226E-02 0.02 1.0 T 7 -155.6725634 -0.292256E-04 0.901E-03 0.02 1.1 T 8 -155.6725663 -0.289113E-05 0.111E-02 0.02 1.0 T 9 -155.6725696 -0.333440E-05 0.398E-03 0.02 2.5 T 10 -155.6725700 -0.409394E-06 0.184E-03 0.02 5.4 T 11 -155.6725700 -0.847135E-08 0.170E-03 0.02 5.9 T 12 -155.6725701 -0.821755E-07 0.153E-04 0.02 65.2 T 13 -155.6725701 0.169086E-08 0.287E-04 0.02 34.8 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.067 sec * total energy : -153.5770955 Eh change -0.9870932E-04 Eh gradient norm : 0.0032427 Eh/α predicted -0.7248479E-04 ( -26.57%) displ. norm : 0.3483742 α lambda -0.1293254E-03 maximum displ.: 0.1654333 α in ANC's #3, #2, #6, ... * RMSD in coord.: 0.5352877 α energy gain -0.2465246E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9320787596445716E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010113 0.010155 0.010327 0.010527 0.010579 0.010698 0.010809 0.010942 0.010991 0.011152 0.011221 Highest eigenvalues 2.146199 2.158444 2.174624 2.217377 2.217939 2.225038 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -155.6720668 -0.155672E+03 0.855E-02 0.03 0.0 T 2 -155.6361860 0.358809E-01 0.124E+00 0.06 1.0 T 3 -155.6721150 -0.359291E-01 0.503E-02 0.02 1.0 T 4 -155.6711557 0.959314E-03 0.788E-02 0.04 1.0 T 5 -155.6718739 -0.718126E-03 0.529E-02 0.01 1.0 T 6 -155.6721979 -0.324086E-03 0.206E-02 0.02 1.0 T 7 -155.6722136 -0.156828E-04 0.129E-02 0.02 1.0 T 8 -155.6722298 -0.161871E-04 0.670E-03 0.02 1.5 T 9 -155.6722317 -0.184857E-05 0.457E-03 0.02 2.2 T 10 -155.6722322 -0.535018E-06 0.136E-03 0.02 7.3 T 11 -155.6722322 -0.464750E-07 0.651E-04 0.02 15.4 T 12 -155.6722322 -0.742887E-09 0.526E-04 0.02 19.0 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.066 sec * total energy : -153.5771965 Eh change -0.1009517E-03 Eh gradient norm : 0.0036408 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0480085 α lambda -0.4015793E-04 maximum displ.: 0.0186934 α in ANC's #3, #6, #7, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -155.6717816 -0.155672E+03 0.844E-02 0.03 0.0 T 2 -155.6281578 0.436238E-01 0.136E+00 0.07 1.0 T 3 -155.6717796 -0.436218E-01 0.828E-02 0.02 1.0 T 4 -155.6714002 0.379438E-03 0.765E-02 0.01 1.0 T 5 -155.6718725 -0.472394E-03 0.589E-02 0.03 1.0 T 6 -155.6719686 -0.960648E-04 0.196E-02 0.02 1.0 T 7 -155.6719735 -0.492249E-05 0.184E-02 0.02 1.0 T 8 -155.6719841 -0.105169E-04 0.230E-03 0.02 4.3 T 9 -155.6719842 -0.147989E-06 0.143E-03 0.02 7.0 T 10 -155.6719842 0.137474E-07 0.162E-03 0.02 6.2 T 11 -155.6719842 -0.526376E-07 0.759E-04 0.02 13.2 T 12 -155.6719843 -0.154328E-07 0.301E-04 0.02 33.2 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.066 sec * total energy : -153.5772356 Eh change -0.3911970E-04 Eh gradient norm : 0.0020440 Eh/α predicted -0.2271608E-04 ( -41.93%) displ. norm : 0.2189335 α lambda -0.1472911E-03 maximum displ.: 0.0870463 α in ANC's #3, #15, #7, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -155.6701161 -0.155670E+03 0.169E-01 0.03 0.0 T 2 -155.5779778 0.921383E-01 0.202E+00 0.17 1.0 T 3 -155.6687993 -0.908214E-01 0.255E-01 0.01 1.0 T 4 -155.6689435 -0.144182E-03 0.130E-01 0.05 1.0 T 5 -155.6697102 -0.766723E-03 0.191E-01 0.02 1.0 T 6 -155.6706549 -0.944733E-03 0.667E-02 0.03 1.0 T 7 -155.6708077 -0.152766E-03 0.669E-02 0.02 1.0 T 8 -155.6709442 -0.136500E-03 0.821E-03 0.02 1.2 T 9 -155.6709452 -0.105071E-05 0.341E-03 0.02 2.9 T 10 -155.6709455 -0.278746E-06 0.279E-03 0.02 3.6 T 11 -155.6709452 0.345587E-06 0.450E-03 0.02 2.2 T 12 -155.6709457 -0.566699E-06 0.308E-04 0.02 32.5 T 13 -155.6709457 0.136703E-07 0.770E-04 0.02 13.0 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.066 sec * total energy : -153.5772960 Eh change -0.6039185E-04 Eh gradient norm : 0.0043034 Eh/α predicted -0.7718818E-04 ( 27.81%) displ. norm : 0.1428094 α lambda -0.1030632E-03 maximum displ.: 0.0578981 α in ANC's #3, #7, #13, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -155.6699797 -0.155670E+03 0.174E-01 0.03 0.0 T 2 -155.5773979 0.925818E-01 0.203E+00 0.16 1.0 T 3 -155.6687875 -0.913896E-01 0.188E-01 0.03 1.0 T 4 -155.6697547 -0.967220E-03 0.107E-01 0.00 1.0 T 5 -155.6702616 -0.506876E-03 0.138E-01 0.03 1.0 T 6 -155.6707255 -0.463877E-03 0.583E-02 0.03 1.0 T 7 -155.6707756 -0.501548E-04 0.268E-02 0.03 1.0 T 8 -155.6707663 0.928955E-05 0.433E-02 0.02 1.0 T 9 -155.6708214 -0.550464E-04 0.684E-03 0.02 1.5 T 10 -155.6708222 -0.830338E-06 0.354E-03 0.02 2.8 T 11 -155.6708226 -0.402312E-06 0.121E-03 0.02 8.2 T 12 -155.6708226 0.881369E-08 0.123E-03 0.02 8.1 T 13 -155.6708226 -0.411308E-07 0.368E-04 0.02 27.2 T 14 -155.6708226 -0.844403E-08 0.209E-04 0.02 48.0 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.067 sec * total energy : -153.5773287 Eh change -0.3266511E-04 Eh gradient norm : 0.0046215 Eh/α predicted -0.5259944E-04 ( 61.03%) displ. norm : 0.0348403 α lambda -0.4861710E-04 maximum displ.: 0.0147918 α in ANC's #3, #7, #44, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -155.6711008 -0.155671E+03 0.104E-01 0.02 0.0 T 2 -155.6629756 0.812519E-02 0.680E-01 0.03 1.0 T 3 -155.6692733 -0.629767E-02 0.276E-01 0.03 1.0 T 4 -155.6714217 -0.214846E-02 0.147E-02 0.02 1.0 T 5 -155.6712904 0.131325E-03 0.582E-02 0.02 1.0 T 6 -155.6713578 -0.673842E-04 0.426E-02 0.03 1.0 T 7 -155.6714287 -0.708706E-04 0.514E-03 0.02 1.9 T 8 -155.6714223 0.633653E-05 0.145E-02 0.02 1.0 T 9 -155.6714284 -0.605219E-05 0.539E-03 0.02 1.9 T 10 -155.6714292 -0.841005E-06 0.365E-03 0.02 2.7 T 11 -155.6714295 -0.308917E-06 0.146E-03 0.02 6.9 T 12 -155.6714295 -0.330655E-08 0.140E-03 0.02 7.2 T 13 -155.6714296 -0.536190E-07 0.749E-05 0.02 133.5 T 14 -155.6714296 0.274269E-10 0.750E-05 0.02 133.3 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.067 sec * total energy : -153.5773684 Eh change -0.3971097E-04 Eh gradient norm : 0.0028152 Eh/α predicted -0.2434124E-04 ( -38.70%) displ. norm : 0.1932582 α lambda -0.9873191E-04 maximum displ.: 0.0897151 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -155.6709859 -0.155671E+03 0.192E-01 0.01 0.0 T 2 -155.6582293 0.127567E-01 0.942E-01 0.04 1.0 T 3 -155.6659235 -0.769423E-02 0.475E-01 0.03 1.0 T 4 -155.6700510 -0.412748E-02 0.221E-01 0.05 1.0 T 5 -155.6720314 -0.198046E-02 0.310E-02 0.02 1.0 T 6 -155.6714221 0.609332E-03 0.161E-01 0.02 1.0 T 7 -155.6721443 -0.722243E-03 0.155E-02 0.02 1.0 T 8 -155.6719412 0.203157E-03 0.861E-02 0.03 1.0 T 9 -155.6721147 -0.173545E-03 0.340E-02 0.02 1.0 T 10 -155.6721466 -0.318542E-04 0.146E-02 0.02 1.0 T 11 -155.6721502 -0.360153E-05 0.828E-03 0.02 1.2 T 12 -155.6721505 -0.376925E-06 0.737E-03 0.02 1.4 T 13 -155.6721520 -0.140789E-05 0.111E-03 0.02 9.0 T 14 -155.6721520 -0.307331E-07 0.365E-04 0.02 27.4 T 15 -155.6721520 -0.202610E-08 0.261E-04 0.02 38.3 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.067 sec * total energy : -153.5774395 Eh change -0.7108817E-04 Eh gradient norm : 0.0014230 Eh/α predicted -0.5121544E-04 ( -27.96%) displ. norm : 0.4122063 α lambda -0.7445586E-04 maximum displ.: 0.1905383 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -155.6709465 -0.155671E+03 0.165E-01 0.01 0.0 T 2 -155.6582032 0.127434E-01 0.878E-01 0.05 1.0 T 3 -155.6658135 -0.761035E-02 0.461E-01 0.02 1.0 T 4 -155.6683966 -0.258308E-02 0.250E-01 0.06 1.0 T 5 -155.6686997 -0.303076E-03 0.338E-01 0.01 1.0 T 6 -155.6702522 -0.155249E-02 0.235E-01 0.01 1.0 T 7 -155.6706126 -0.360478E-03 0.214E-01 0.03 1.0 T 8 -155.6713757 -0.763083E-03 0.128E-01 0.03 1.0 T 9 -155.6718162 -0.440514E-03 0.304E-02 0.02 1.0 T 10 -155.6718315 -0.152961E-04 0.238E-02 0.02 1.0 T 11 -155.6718405 -0.892229E-05 0.170E-02 0.02 1.0 T 12 -155.6718463 -0.581261E-05 0.830E-03 0.02 1.2 T 13 -155.6718481 -0.181525E-05 0.593E-04 0.02 16.9 T 14 -155.6718480 0.498115E-07 0.149E-03 0.02 6.7 T 15 -155.6718481 -0.443005E-07 0.780E-04 0.02 12.8 T 16 -155.6718481 -0.137717E-07 0.205E-04 0.02 48.7 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.066 sec * total energy : -153.5775199 Eh change -0.8043330E-04 Eh gradient norm : 0.0037166 Eh/α predicted -0.4003969E-04 ( -50.22%) displ. norm : 0.2865628 α lambda -0.7128577E-04 maximum displ.: 0.1342096 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -155.6714489 -0.155671E+03 0.404E-02 0.02 0.0 T 2 -155.6707717 0.677193E-03 0.131E-01 0.03 1.0 T 3 -155.6711197 -0.347977E-03 0.108E-01 0.02 1.0 T 4 -155.6702689 0.850776E-03 0.135E-01 0.00 1.0 T 5 -155.6709342 -0.665338E-03 0.110E-01 0.03 1.0 T 6 -155.6714198 -0.485595E-03 0.276E-02 0.02 1.0 T 7 -155.6714584 -0.386006E-04 0.636E-03 0.02 1.6 T 8 -155.6714628 -0.440504E-05 0.531E-03 0.02 1.9 T 9 -155.6714636 -0.713678E-06 0.167E-03 0.02 6.0 T 10 -155.6714637 -0.168179E-06 0.761E-04 0.02 13.1 T 11 -155.6714637 -0.601460E-08 0.311E-04 0.02 32.2 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.067 sec * total energy : -153.5775827 Eh change -0.6284664E-04 Eh gradient norm : 0.0031558 Eh/α predicted -0.3856993E-04 ( -38.63%) displ. norm : 0.4557662 α lambda -0.1142552E-03 maximum displ.: 0.2178719 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -155.6706903 -0.155671E+03 0.992E-02 0.02 0.0 T 2 -155.6451991 0.254912E-01 0.107E+00 0.03 1.0 T 3 -155.6692805 -0.240814E-01 0.144E-01 0.05 1.0 T 4 -155.6691564 0.124103E-03 0.104E-01 0.00 1.0 T 5 -155.6701831 -0.102666E-02 0.134E-01 0.02 1.0 T 6 -155.6706611 -0.478014E-03 0.516E-02 0.02 1.0 T 7 -155.6708464 -0.185324E-03 0.117E-02 0.02 1.0 T 8 -155.6708523 -0.591789E-05 0.189E-02 0.02 1.0 T 9 -155.6708616 -0.925440E-05 0.311E-03 0.02 3.2 T 10 -155.6708620 -0.376576E-06 0.221E-03 0.02 4.5 T 11 -155.6708621 -0.105673E-06 0.684E-04 0.02 14.6 T 12 -155.6708621 -0.157478E-07 0.468E-04 0.02 21.4 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.067 sec * total energy : -153.5776726 Eh change -0.8988785E-04 Eh gradient norm : 0.0017885 Eh/α predicted -0.6899920E-04 ( -23.24%) displ. norm : 0.5969080 α lambda -0.8292630E-04 maximum displ.: 0.2939067 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -155.6696750 -0.155670E+03 0.170E-01 0.02 0.0 T 2 -155.5937457 0.759293E-01 0.186E+00 0.11 1.0 T 3 -155.6670900 -0.733443E-01 0.145E-01 0.05 1.0 T 4 -155.6688630 -0.177296E-02 0.956E-02 0.00 1.0 T 5 -155.6699398 -0.107686E-02 0.712E-02 0.03 1.0 T 6 -155.6699880 -0.481240E-04 0.486E-02 0.02 1.0 T 7 -155.6702653 -0.277364E-03 0.241E-02 0.02 1.0 T 8 -155.6702963 -0.309493E-04 0.111E-02 0.02 1.0 T 9 -155.6703000 -0.369993E-05 0.284E-03 0.02 3.5 T 10 -155.6703009 -0.882698E-06 0.898E-04 0.02 11.1 T 11 -155.6703009 0.136751E-07 0.723E-04 0.02 13.8 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.067 sec * total energy : -153.5777543 Eh change -0.8166206E-04 Eh gradient norm : 0.0024091 Eh/α predicted -0.4802951E-04 ( -41.19%) displ. norm : 0.1454638 α lambda -0.4777687E-04 maximum displ.: 0.0727275 α in ANC's #3, #8, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -155.6715446 -0.155672E+03 0.789E-02 0.02 0.0 T 2 -155.6344933 0.370514E-01 0.125E+00 0.05 1.0 T 3 -155.6713795 -0.368863E-01 0.766E-02 0.03 1.0 T 4 -155.6710960 0.283500E-03 0.624E-02 0.01 1.0 T 5 -155.6716276 -0.531544E-03 0.540E-02 0.03 1.0 T 6 -155.6717192 -0.916037E-04 0.703E-03 0.02 1.4 T 7 -155.6717076 0.116078E-04 0.211E-02 0.02 1.0 T 8 -155.6717198 -0.122420E-04 0.336E-03 0.02 3.0 T 9 -155.6717208 -0.954488E-06 0.115E-03 0.02 8.7 T 10 -155.6717208 -0.764797E-07 0.106E-03 0.02 9.4 T 11 -155.6717208 0.225627E-07 0.133E-03 0.02 7.5 T 12 -155.6717209 -0.517297E-07 0.191E-04 0.02 52.4 T 13 -155.6717209 -0.309399E-09 0.126E-04 0.02 79.5 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.067 sec * total energy : -153.5777982 Eh change -0.4392990E-04 Eh gradient norm : 0.0022709 Eh/α predicted -0.2439763E-04 ( -44.46%) displ. norm : 0.3582273 α lambda -0.1344747E-03 maximum displ.: 0.1683179 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -155.6724314 -0.155672E+03 0.204E-01 0.03 0.0 T 2 -155.5681320 0.104299E+00 0.220E+00 0.21 1.0 T 3 -155.6697015 -0.101569E+00 0.369E-01 0.01 1.0 T 4 -155.6699275 -0.225997E-03 0.195E-01 0.01 1.0 T 5 -155.6711111 -0.118366E-02 0.273E-01 0.04 1.0 T 6 -155.6730826 -0.197151E-02 0.128E-01 0.03 1.0 T 7 -155.6735792 -0.496582E-03 0.302E-02 0.02 1.0 T 8 -155.6734524 0.126832E-03 0.815E-02 0.02 1.0 T 9 -155.6736323 -0.179902E-03 0.110E-02 0.02 1.0 T 10 -155.6736353 -0.300501E-05 0.337E-03 0.02 3.0 T 11 -155.6736352 0.806992E-07 0.343E-03 0.02 2.9 T 12 -155.6736355 -0.311263E-06 0.942E-04 0.02 10.6 T 13 -155.6736355 -0.272859E-07 0.341E-04 0.02 29.3 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.067 sec * total energy : -153.5779059 Eh change -0.1076648E-03 Eh gradient norm : 0.0021130 Eh/α predicted -0.7587050E-04 ( -29.53%) displ. norm : 0.4225848 α lambda -0.1124884E-03 maximum displ.: 0.2042969 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -155.6722747 -0.155672E+03 0.216E-01 0.03 0.0 T 2 -155.5638602 0.108415E+00 0.225E+00 0.22 1.0 T 3 -155.6701463 -0.106286E+00 0.345E-01 0.01 1.0 T 4 -155.6709865 -0.840213E-03 0.267E-01 0.05 1.0 T 5 -155.6702013 0.785173E-03 0.270E-01 0.01 1.0 T 6 -155.6732720 -0.307067E-02 0.101E-01 0.03 1.0 T 7 -155.6734960 -0.224020E-03 0.494E-02 0.02 1.0 T 8 -155.6734749 0.211379E-04 0.630E-02 0.03 1.0 T 9 -155.6735898 -0.114896E-03 0.102E-02 0.03 1.0 T 10 -155.6735926 -0.280823E-05 0.177E-03 0.03 5.7 T 11 -155.6735924 0.215565E-06 0.327E-03 0.03 3.1 T 12 -155.6735927 -0.299820E-06 0.305E-04 0.03 32.8 T 13 -155.6735926 0.522153E-07 0.149E-03 0.03 6.7 T 14 -155.6735927 -0.481736E-07 0.518E-04 0.03 19.3 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.067 sec * total energy : -153.5779913 Eh change -0.8540926E-04 Eh gradient norm : 0.0021356 Eh/α predicted -0.6629294E-04 ( -22.38%) displ. norm : 0.3281864 α lambda -0.7062705E-04 maximum displ.: 0.1650958 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -155.6722707 -0.155672E+03 0.157E-01 0.04 0.0 T 2 -155.5823677 0.899029E-01 0.199E+00 0.15 1.0 T 3 -155.6720822 -0.897144E-01 0.131E-01 0.01 1.0 T 4 -155.6708963 0.118585E-02 0.106E-01 0.06 1.0 T 5 -155.6726793 -0.178297E-02 0.942E-02 0.03 1.0 T 6 -155.6728912 -0.211919E-03 0.408E-02 0.03 1.0 T 7 -155.6729034 -0.121540E-04 0.301E-02 0.03 1.0 T 8 -155.6729244 -0.210321E-04 0.280E-02 0.03 1.0 T 9 -155.6729501 -0.256774E-04 0.287E-03 0.03 3.5 T 10 -155.6729504 -0.252401E-06 0.796E-04 0.03 12.6 T 11 -155.6729503 0.730336E-07 0.218E-03 0.03 4.6 T 12 -155.6729504 -0.123133E-06 0.377E-04 0.03 26.5 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.066 sec * total energy : -153.5780489 Eh change -0.5759508E-04 Eh gradient norm : 0.0021419 Eh/α predicted -0.3911959E-04 ( -32.08%) displ. norm : 0.2967023 α lambda -0.7945603E-04 maximum displ.: 0.1558842 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -155.6719644 -0.155672E+03 0.125E-01 0.04 0.0 T 2 -155.6037618 0.682026E-01 0.170E+00 0.10 1.0 T 3 -155.6710340 -0.672721E-01 0.880E-02 0.01 1.0 T 4 -155.6713907 -0.356746E-03 0.766E-02 0.05 1.0 T 5 -155.6723618 -0.971043E-03 0.348E-02 0.03 1.0 T 6 -155.6723793 -0.175809E-04 0.175E-02 0.03 1.0 T 7 -155.6723782 0.117965E-05 0.135E-02 0.03 1.0 T 8 -155.6723946 -0.163961E-04 0.726E-03 0.03 1.4 T 9 -155.6723988 -0.422352E-05 0.331E-03 0.03 3.0 T 10 -155.6723992 -0.384184E-06 0.116E-03 0.03 8.6 T 11 -155.6723992 -0.762498E-07 0.798E-04 0.03 12.5 T 12 -155.6723992 0.697111E-08 0.743E-04 0.03 13.5 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.067 sec * total energy : -153.5781162 Eh change -0.6727088E-04 Eh gradient norm : 0.0020486 Eh/α predicted -0.4322682E-04 ( -35.74%) displ. norm : 0.3434410 α lambda -0.1082031E-03 maximum displ.: 0.1857509 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -155.6714324 -0.155671E+03 0.112E-01 0.04 0.0 T 2 -155.6241710 0.472614E-01 0.140E+00 0.06 1.0 T 3 -155.6692620 -0.450910E-01 0.139E-01 0.00 1.0 T 4 -155.6709364 -0.167436E-02 0.747E-02 0.05 1.0 T 5 -155.6717192 -0.782805E-03 0.447E-02 0.03 1.0 T 6 -155.6717456 -0.264067E-04 0.268E-02 0.03 1.0 T 7 -155.6717554 -0.983913E-05 0.163E-02 0.03 1.0 T 8 -155.6717721 -0.166786E-04 0.113E-02 0.03 1.0 T 9 -155.6717803 -0.824796E-05 0.200E-03 0.03 5.0 T 10 -155.6717804 -0.109817E-06 0.119E-03 0.03 8.4 T 11 -155.6717805 -0.458595E-07 0.350E-04 0.03 28.6 T 12 -155.6717804 0.432821E-07 0.130E-03 0.03 7.7 T 13 -155.6717805 -0.467910E-07 0.213E-04 0.03 47.0 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.067 sec * total energy : -153.5782009 Eh change -0.8478739E-04 Eh gradient norm : 0.0022067 Eh/α predicted -0.6048608E-04 ( -28.66%) displ. norm : 0.3245236 α lambda -0.8911906E-04 maximum displ.: 0.1796721 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -155.6709636 -0.155671E+03 0.920E-02 0.04 0.0 T 2 -155.6430927 0.278709E-01 0.106E+00 0.04 1.0 T 3 -155.6697921 -0.266994E-01 0.133E-01 0.01 1.0 T 4 -155.6702182 -0.426145E-03 0.846E-02 0.05 1.0 T 5 -155.6710891 -0.870855E-03 0.468E-02 0.03 1.0 T 6 -155.6711029 -0.138361E-04 0.446E-02 0.03 1.0 T 7 -155.6711606 -0.576597E-04 0.129E-02 0.03 1.0 T 8 -155.6711701 -0.953035E-05 0.107E-02 0.03 1.0 T 9 -155.6711764 -0.631197E-05 0.127E-03 0.03 7.9 T 10 -155.6711764 -0.670335E-08 0.105E-03 0.03 9.5 T 11 -155.6711765 -0.279228E-07 0.282E-04 0.03 35.4 T 12 -155.6711765 0.209867E-07 0.932E-04 0.03 10.7 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.067 sec * total energy : -153.5782683 Eh change -0.6739695E-04 Eh gradient norm : 0.0024067 Eh/α predicted -0.4925369E-04 ( -26.92%) displ. norm : 0.2618908 α lambda -0.6691837E-04 maximum displ.: 0.1485287 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -155.6711453 -0.155671E+03 0.631E-02 0.04 0.0 T 2 -155.6616809 0.946439E-02 0.628E-01 0.01 1.0 T 3 -155.6708369 -0.915604E-02 0.980E-02 0.03 1.0 T 4 -155.6704977 0.339219E-03 0.657E-02 0.05 1.0 T 5 -155.6711081 -0.610403E-03 0.447E-02 0.03 1.0 T 6 -155.6711474 -0.392759E-04 0.452E-02 0.03 1.0 T 7 -155.6712137 -0.663254E-04 0.904E-03 0.03 1.1 T 8 -155.6712167 -0.303707E-05 0.646E-03 0.03 1.5 T 9 -155.6712190 -0.229101E-05 0.107E-03 0.03 9.4 T 10 -155.6712191 -0.197571E-07 0.635E-04 0.03 15.7 T 11 -155.6712191 -0.492921E-08 0.388E-04 0.03 25.8 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.067 sec * total energy : -153.5783219 Eh change -0.5357937E-04 Eh gradient norm : 0.0022964 Eh/α predicted -0.3575832E-04 ( -33.26%) displ. norm : 0.2850715 α lambda -0.7888871E-04 maximum displ.: 0.1637191 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -155.6716827 -0.155672E+03 0.762E-02 0.04 0.0 T 2 -155.6543396 0.173431E-01 0.881E-01 0.02 1.0 T 3 -155.6715802 -0.172406E-01 0.797E-02 0.03 1.0 T 4 -155.6716816 -0.101422E-03 0.332E-02 0.04 1.0 T 5 -155.6715172 0.164435E-03 0.565E-02 0.02 1.0 T 6 -155.6715678 -0.506069E-04 0.424E-02 0.04 1.0 T 7 -155.6717768 -0.209084E-03 0.802E-03 0.03 1.2 T 8 -155.6717786 -0.173390E-05 0.878E-03 0.03 1.1 T 9 -155.6717811 -0.248460E-05 0.269E-03 0.03 3.7 T 10 -155.6717813 -0.192384E-06 0.520E-04 0.03 19.2 T 11 -155.6717812 0.102366E-07 0.691E-04 0.03 14.5 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.067 sec * total energy : -153.5783880 Eh change -0.6610438E-04 Eh gradient norm : 0.0022804 Eh/α predicted -0.4265251E-04 ( -35.48%) displ. norm : 0.3918877 α lambda -0.1118316E-03 maximum displ.: 0.2262476 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -155.6722513 -0.155672E+03 0.118E-01 0.03 0.0 T 2 -155.6241922 0.480590E-01 0.147E+00 0.05 1.0 T 3 -155.6717808 -0.475885E-01 0.879E-02 0.05 1.0 T 4 -155.6710926 0.688143E-03 0.921E-02 0.01 1.0 T 5 -155.6720336 -0.941029E-03 0.639E-02 0.05 1.0 T 6 -155.6724733 -0.439692E-03 0.418E-02 0.03 1.0 T 7 -155.6725375 -0.641748E-04 0.105E-02 0.03 1.0 T 8 -155.6725386 -0.112100E-05 0.140E-02 0.03 1.0 T 9 -155.6725434 -0.475197E-05 0.431E-03 0.03 2.3 T 10 -155.6725439 -0.478765E-06 0.571E-04 0.03 17.5 T 11 -155.6725439 0.136528E-07 0.959E-04 0.03 10.4 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.067 sec * total energy : -153.5784811 Eh change -0.9303151E-04 Eh gradient norm : 0.0028422 Eh/α predicted -0.6450737E-04 ( -30.66%) displ. norm : 0.4870840 α lambda -0.1342395E-03 maximum displ.: 0.2844388 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -155.6724209 -0.155672E+03 0.158E-01 0.03 0.0 T 2 -155.5941242 0.782967E-01 0.189E+00 0.09 1.0 T 3 -155.6708296 -0.767054E-01 0.116E-01 0.06 1.0 T 4 -155.6719567 -0.112706E-02 0.768E-02 0.01 1.0 T 5 -155.6723972 -0.440455E-03 0.671E-02 0.05 1.0 T 6 -155.6729900 -0.592802E-03 0.231E-02 0.03 1.0 T 7 -155.6730185 -0.285248E-04 0.132E-02 0.04 1.0 T 8 -155.6730250 -0.652504E-05 0.110E-02 0.03 1.0 T 9 -155.6730281 -0.306930E-05 0.252E-03 0.03 4.0 T 10 -155.6730283 -0.224672E-06 0.925E-04 0.03 10.8 T 11 -155.6730283 -0.984670E-08 0.819E-04 0.03 12.2 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.067 sec * total energy : -153.5785951 Eh change -0.1140549E-03 Eh gradient norm : 0.0033688 Eh/α predicted -0.8304654E-04 ( -27.19%) displ. norm : 0.5820953 α lambda -0.1579854E-03 maximum displ.: 0.3430393 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -155.6720243 -0.155672E+03 0.183E-01 0.03 0.0 T 2 -155.5775969 0.944275E-01 0.209E+00 0.12 1.0 T 3 -155.6697625 -0.921657E-01 0.141E-01 0.07 1.0 T 4 -155.6717856 -0.202302E-02 0.836E-02 0.01 1.0 T 5 -155.6720864 -0.300811E-03 0.776E-02 0.05 1.0 T 6 -155.6728429 -0.756580E-03 0.305E-02 0.04 1.0 T 7 -155.6728810 -0.380445E-04 0.160E-02 0.04 1.0 T 8 -155.6728969 -0.159137E-04 0.606E-03 0.03 1.6 T 9 -155.6728979 -0.997179E-06 0.197E-03 0.03 5.1 T 10 -155.6728981 -0.203275E-06 0.912E-04 0.03 11.0 T 11 -155.6728981 0.406313E-07 0.167E-03 0.03 6.0 T 12 -155.6728981 -0.434480E-07 0.974E-04 0.03 10.3 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.067 sec * total energy : -153.5787244 Eh change -0.1292628E-03 Eh gradient norm : 0.0034474 Eh/α predicted -0.1057632E-03 ( -18.18%) displ. norm : 0.5526487 α lambda -0.1537530E-03 maximum displ.: 0.3285746 α in ANC's #2, #3, #1, ... * RMSD in coord.: 0.6138270 α energy gain -0.1628845E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9670110080102899E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010135 0.010176 0.010375 0.010547 0.010613 0.010767 0.010893 0.010940 0.011148 0.011302 0.011645 Highest eigenvalues 2.146050 2.154086 2.168025 2.216697 2.217393 2.221619 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -155.6722501 -0.155672E+03 0.164E-01 0.04 0.0 T 2 -155.5831935 0.890566E-01 0.201E+00 0.10 1.0 T 3 -155.6705083 -0.873148E-01 0.144E-01 0.06 1.0 T 4 -155.6715698 -0.106146E-02 0.974E-02 0.01 1.0 T 5 -155.6722912 -0.721425E-03 0.794E-02 0.05 1.0 T 6 -155.6729180 -0.626864E-03 0.463E-02 0.04 1.0 T 7 -155.6729833 -0.652355E-04 0.186E-02 0.04 1.0 T 8 -155.6730039 -0.206483E-04 0.143E-02 0.04 1.0 T 9 -155.6730103 -0.640136E-05 0.225E-03 0.04 4.4 T 10 -155.6730105 -0.154132E-06 0.923E-04 0.04 10.8 T 11 -155.6730104 0.114823E-06 0.242E-03 0.04 4.1 T 12 -155.6730105 -0.131905E-06 0.117E-03 0.04 8.5 T 13 -155.6730105 -0.437915E-07 0.133E-04 0.04 75.0 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.067 sec * total energy : -153.5788491 Eh change -0.1247641E-03 Eh gradient norm : 0.0024812 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0494009 α lambda -0.4692853E-04 maximum displ.: 0.0182484 α in ANC's #5, #20, #35, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -155.6733590 -0.155673E+03 0.946E-03 0.04 0.0 T 2 -155.6733378 0.211720E-04 0.220E-02 0.03 1.0 T 3 -155.6733540 -0.161314E-04 0.162E-02 0.04 1.0 T 4 -155.6733538 0.153368E-06 0.781E-03 0.04 1.3 T 5 -155.6733172 0.365767E-04 0.207E-02 0.03 1.0 T 6 -155.6733527 -0.354597E-04 0.965E-03 0.04 1.0 T 7 -155.6733600 -0.732927E-05 0.304E-03 0.04 3.3 T 8 -155.6733603 -0.277283E-06 0.551E-04 0.04 18.2 T 9 -155.6733603 -0.601486E-08 0.696E-04 0.04 14.4 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.067 sec * total energy : -153.5788880 Eh change -0.3885807E-04 Eh gradient norm : 0.0014641 Eh/α predicted -0.2357651E-04 ( -39.33%) displ. norm : 0.3120939 α lambda -0.1485632E-03 maximum displ.: 0.1315235 α in ANC's #5, #35, #20, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -155.6730800 -0.155673E+03 0.146E-01 0.04 0.0 T 2 -155.6631395 0.994052E-02 0.612E-01 0.01 1.0 T 3 -155.6707057 -0.756619E-02 0.236E-01 0.08 1.0 T 4 -155.6725065 -0.180078E-02 0.146E-01 0.02 1.0 T 5 -155.6675166 0.498984E-02 0.474E-01 0.02 1.0 T 6 -155.6733555 -0.583883E-02 0.693E-02 0.04 1.0 T 7 -155.6735762 -0.220754E-03 0.193E-02 0.04 1.0 T 8 -155.6735973 -0.210937E-04 0.124E-02 0.04 1.0 T 9 -155.6735996 -0.223103E-05 0.183E-02 0.04 1.0 T 10 -155.6736078 -0.819267E-05 0.759E-03 0.04 1.3 T 11 -155.6736092 -0.147174E-05 0.144E-03 0.04 6.9 T 12 -155.6736092 0.618429E-07 0.215E-03 0.04 4.6 T 13 -155.6736091 0.554969E-07 0.254E-03 0.04 3.9 T 14 -155.6736093 -0.161426E-06 0.546E-04 0.04 18.3 T 15 -155.6736093 0.107846E-07 0.809E-04 0.04 12.4 T SCC iter. ... 0 min, 0.191 sec gradient ... 0 min, 0.067 sec * total energy : -153.5788752 Eh change 0.1282782E-04 Eh gradient norm : 0.0058330 Eh/α predicted -0.7749739E-04 (-704.14%) displ. norm : 0.0599703 α lambda -0.1663181E-03 maximum displ.: 0.0296866 α in ANC's #13, #5, #20, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -155.6730738 -0.155673E+03 0.949E-02 0.04 0.0 T 2 -155.6316706 0.414032E-01 0.134E+00 0.04 1.0 T 3 -155.6726738 -0.410032E-01 0.739E-02 0.05 1.0 T 4 -155.6727342 -0.603513E-04 0.588E-02 0.02 1.0 T 5 -155.6732429 -0.508701E-03 0.399E-02 0.04 1.0 T 6 -155.6733190 -0.761830E-04 0.275E-02 0.04 1.0 T 7 -155.6733406 -0.215491E-04 0.555E-03 0.04 1.8 T 8 -155.6733406 -0.769901E-08 0.659E-03 0.04 1.5 T 9 -155.6733419 -0.134127E-05 0.243E-03 0.04 4.1 T 10 -155.6733420 -0.780349E-07 0.989E-04 0.04 10.1 T 11 -155.6733420 0.275132E-07 0.137E-03 0.04 7.3 T 12 -155.6733420 -0.499139E-07 0.375E-04 0.04 26.7 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.067 sec * total energy : -153.5789724 Eh change -0.9724026E-04 Eh gradient norm : 0.0035634 Eh/α predicted -0.8345954E-04 ( -14.17%) displ. norm : 0.0604481 α lambda -0.6370010E-04 maximum displ.: 0.0239539 α in ANC's #17, #35, #21, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -155.6732208 -0.155673E+03 0.559E-02 0.04 0.0 T 2 -155.6605324 0.126884E-01 0.742E-01 0.01 1.0 T 3 -155.6731265 -0.125940E-01 0.443E-02 0.04 1.0 T 4 -155.6729810 0.145449E-03 0.426E-02 0.02 1.0 T 5 -155.6732641 -0.283111E-03 0.253E-02 0.04 1.0 T 6 -155.6733030 -0.388372E-04 0.161E-02 0.04 1.0 T 7 -155.6733132 -0.101940E-04 0.560E-03 0.04 1.8 T 8 -155.6733138 -0.639131E-06 0.554E-03 0.04 1.8 T 9 -155.6733146 -0.752371E-06 0.136E-03 0.04 7.4 T 10 -155.6733146 -0.447866E-07 0.662E-04 0.04 15.1 T 11 -155.6733146 0.881377E-08 0.868E-04 0.04 11.5 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.067 sec * total energy : -153.5790149 Eh change -0.4248110E-04 Eh gradient norm : 0.0013878 Eh/α predicted -0.3196823E-04 ( -24.75%) displ. norm : 0.1357572 α lambda -0.4295817E-04 maximum displ.: 0.0633146 α in ANC's #5, #17, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -155.6727005 -0.155673E+03 0.753E-02 0.04 0.0 T 2 -155.6434497 0.292508E-01 0.112E+00 0.02 1.0 T 3 -155.6723844 -0.289347E-01 0.908E-02 0.05 1.0 T 4 -155.6722837 0.100707E-03 0.631E-02 0.02 1.0 T 5 -155.6728137 -0.529965E-03 0.370E-02 0.04 1.0 T 6 -155.6728624 -0.486983E-04 0.278E-02 0.04 1.0 T 7 -155.6728904 -0.280253E-04 0.567E-03 0.04 1.8 T 8 -155.6728904 0.343315E-07 0.815E-03 0.04 1.2 T 9 -155.6728923 -0.190284E-05 0.313E-03 0.04 3.2 T 10 -155.6728925 -0.234143E-06 0.105E-03 0.04 9.5 T 11 -155.6728925 0.493478E-07 0.152E-03 0.04 6.6 T 12 -155.6728925 -0.685462E-07 0.367E-04 0.04 27.3 T 13 -155.6728925 -0.134548E-09 0.346E-04 0.04 28.9 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.067 sec * total energy : -153.5790661 Eh change -0.5125185E-04 Eh gradient norm : 0.0015773 Eh/α predicted -0.2165602E-04 ( -57.75%) displ. norm : 0.4386890 α lambda -0.1064851E-03 maximum displ.: 0.2071403 α in ANC's #5, #3, #24, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -155.6710765 -0.155671E+03 0.126E-01 0.04 0.0 T 2 -155.5997438 0.713328E-01 0.173E+00 0.07 1.0 T 3 -155.6694333 -0.696895E-01 0.187E-01 0.06 1.0 T 4 -155.6689574 0.475880E-03 0.130E-01 0.01 1.0 T 5 -155.6711869 -0.222950E-02 0.858E-02 0.05 1.0 T 6 -155.6714149 -0.228044E-03 0.744E-02 0.04 1.0 T 7 -155.6716069 -0.191977E-03 0.283E-02 0.04 1.0 T 8 -155.6716370 -0.300589E-04 0.645E-03 0.04 1.5 T 9 -155.6716390 -0.208524E-05 0.407E-03 0.04 2.5 T 10 -155.6716395 -0.408053E-06 0.260E-03 0.04 3.8 T 11 -155.6716392 0.220534E-06 0.361E-03 0.04 2.8 T 12 -155.6716396 -0.387787E-06 0.801E-04 0.04 12.5 T 13 -155.6716396 -0.175407E-07 0.522E-04 0.04 19.2 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.067 sec * total energy : -153.5792026 Eh change -0.1364730E-03 Eh gradient norm : 0.0045443 Eh/α predicted -0.5779811E-04 ( -57.65%) displ. norm : 0.5816164 α lambda -0.2014590E-03 maximum displ.: 0.2711865 α in ANC's #5, #3, #24, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -155.6689431 -0.155669E+03 0.121E-01 0.04 0.0 T 2 -155.6110994 0.578437E-01 0.154E+00 0.05 1.0 T 3 -155.6670092 -0.559097E-01 0.183E-01 0.06 1.0 T 4 -155.6654902 0.151897E-02 0.150E-01 0.01 1.0 T 5 -155.6687884 -0.329820E-02 0.953E-02 0.05 1.0 T 6 -155.6691655 -0.377094E-03 0.811E-02 0.04 1.0 T 7 -155.6693989 -0.233381E-03 0.397E-02 0.04 1.0 T 8 -155.6694568 -0.579262E-04 0.104E-02 0.04 1.0 T 9 -155.6694589 -0.213217E-05 0.714E-03 0.04 1.4 T 10 -155.6694608 -0.191061E-05 0.169E-03 0.04 5.9 T 11 -155.6694605 0.304103E-06 0.418E-03 0.04 2.4 T 12 -155.6694610 -0.425617E-06 0.179E-03 0.04 5.6 T 13 -155.6694611 -0.999204E-07 0.357E-04 0.04 28.0 T 14 -155.6694611 -0.303527E-08 0.256E-04 0.04 39.1 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.067 sec * total energy : -153.5793562 Eh change -0.1535499E-03 Eh gradient norm : 0.0087893 Eh/α predicted -0.1348062E-03 ( -12.21%) displ. norm : 0.4388494 α lambda -0.1854925E-03 maximum displ.: 0.2052177 α in ANC's #5, #3, #24, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -155.6686081 -0.155669E+03 0.746E-02 0.04 0.0 T 2 -155.6500353 0.185727E-01 0.854E-01 0.02 1.0 T 3 -155.6678056 -0.177703E-01 0.130E-01 0.05 1.0 T 4 -155.6661671 0.163856E-02 0.120E-01 0.01 1.0 T 5 -155.6685043 -0.233720E-02 0.637E-02 0.05 1.0 T 6 -155.6686480 -0.143781E-03 0.587E-02 0.04 1.0 T 7 -155.6687623 -0.114264E-03 0.316E-02 0.04 1.0 T 8 -155.6687962 -0.339425E-04 0.125E-02 0.04 1.0 T 9 -155.6688001 -0.388415E-05 0.349E-03 0.04 2.9 T 10 -155.6688006 -0.460257E-06 0.900E-04 0.04 11.1 T 11 -155.6688005 0.862241E-07 0.239E-03 0.04 4.2 T 12 -155.6688006 -0.126207E-06 0.127E-03 0.04 7.9 T 13 -155.6688007 -0.428519E-07 0.182E-04 0.04 54.9 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.067 sec * total energy : -153.5795128 Eh change -0.1566488E-03 Eh gradient norm : 0.0103705 Eh/α predicted -0.1106157E-03 ( -29.39%) displ. norm : 0.4993161 α lambda -0.4751647E-03 maximum displ.: 0.2279392 α in ANC's #5, #3, #24, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -155.6720587 -0.155672E+03 0.636E-02 0.04 0.0 T 2 -155.6700563 0.200243E-02 0.208E-01 0.06 1.0 T 3 -155.6720401 -0.198383E-02 0.513E-02 0.04 1.0 T 4 -155.6712310 0.809108E-03 0.743E-02 0.02 1.0 T 5 -155.6705857 0.645258E-03 0.107E-01 0.07 1.0 T 6 -155.6720685 -0.148274E-02 0.417E-02 0.04 1.0 T 7 -155.6721034 -0.349464E-04 0.110E-02 0.04 1.0 T 8 -155.6721096 -0.617221E-05 0.456E-03 0.04 2.2 T 9 -155.6721120 -0.239941E-05 0.292E-03 0.04 3.4 T 10 -155.6721125 -0.522978E-06 0.118E-03 0.04 8.5 T 11 -155.6721125 0.210609E-07 0.778E-04 0.04 12.9 T 12 -155.6721125 -0.604586E-07 0.355E-04 0.04 28.2 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.067 sec * total energy : -153.5799028 Eh change -0.3899505E-03 Eh gradient norm : 0.0064617 Eh/α predicted -0.2968193E-03 ( -23.88%) displ. norm : 0.6846675 α lambda -0.6226879E-03 maximum displ.: 0.3042965 α in ANC's #5, #3, #24, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -155.6729299 -0.155673E+03 0.879E-02 0.04 0.0 T 2 -155.6685534 0.437643E-02 0.348E-01 0.06 1.0 T 3 -155.6727867 -0.423331E-02 0.638E-02 0.05 1.0 T 4 -155.6661150 0.667169E-02 0.193E-01 0.02 1.0 T 5 -155.6720047 -0.588964E-02 0.107E-01 0.06 1.0 T 6 -155.6729035 -0.898865E-03 0.603E-02 0.04 1.0 T 7 -155.6729945 -0.909286E-04 0.312E-02 0.04 1.0 T 8 -155.6730305 -0.360502E-04 0.971E-03 0.04 1.0 T 9 -155.6730390 -0.852897E-05 0.571E-03 0.04 1.8 T 10 -155.6730399 -0.898904E-06 0.432E-03 0.04 2.3 T 11 -155.6730402 -0.278311E-06 0.120E-03 0.04 8.3 T 12 -155.6730404 -0.180811E-06 0.465E-04 0.04 21.5 T 13 -155.6730404 0.155183E-08 0.243E-04 0.04 41.1 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.067 sec * total energy : -153.5804637 Eh change -0.5609800E-03 Eh gradient norm : 0.0074889 Eh/α predicted -0.4572958E-03 ( -18.48%) displ. norm : 0.5898580 α lambda -0.9772221E-03 maximum displ.: 0.1927723 α in ANC's #14, #5, #7, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -155.6805714 -0.155681E+03 0.132E-01 0.03 0.0 T 2 -155.6778852 0.268619E-02 0.400E-01 0.06 1.0 T 3 -155.6801593 -0.227409E-02 0.146E-01 0.03 1.0 T 4 -155.6767765 0.338275E-02 0.219E-01 0.08 1.0 T 5 -155.6721432 0.463335E-02 0.526E-01 0.01 1.0 T 6 -155.6804228 -0.827957E-02 0.837E-02 0.05 1.0 T 7 -155.6804217 0.103761E-05 0.137E-01 0.04 1.0 T 8 -155.6806468 -0.225104E-03 0.105E-01 0.04 1.0 T 9 -155.6808402 -0.193412E-03 0.628E-02 0.04 1.0 T 10 -155.6809025 -0.622633E-04 0.431E-02 0.04 1.0 T 11 -155.6809401 -0.376018E-04 0.225E-02 0.04 1.0 T 12 -155.6809549 -0.147836E-04 0.377E-03 0.04 2.7 T 13 -155.6809553 -0.425248E-06 0.177E-03 0.04 5.7 T 14 -155.6809554 -0.455706E-07 0.103E-03 0.04 9.7 T 15 -155.6809554 -0.171250E-07 0.877E-04 0.04 11.4 T 16 -155.6809554 -0.188320E-07 0.144E-04 0.04 69.2 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.066 sec * total energy : -153.5809791 Eh change -0.5153905E-03 Eh gradient norm : 0.0101314 Eh/α predicted -0.6586138E-03 ( 27.79%) displ. norm : 0.8109969 α lambda -0.9436480E-03 maximum displ.: 0.3357379 α in ANC's #5, #3, #24, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -155.6709481 -0.155671E+03 0.122E-01 0.03 0.0 T 2 -155.6582700 0.126781E-01 0.672E-01 0.04 1.0 T 3 -155.6697867 -0.115167E-01 0.112E-01 0.07 1.0 T 4 -155.6603096 0.947716E-02 0.241E-01 0.03 1.0 T 5 -155.6703640 -0.100545E-01 0.102E-01 0.06 1.0 T 6 -155.6708284 -0.464335E-03 0.694E-02 0.04 1.0 T 7 -155.6711870 -0.358599E-03 0.271E-02 0.04 1.0 T 8 -155.6712376 -0.506176E-04 0.973E-03 0.04 1.0 T 9 -155.6712465 -0.887720E-05 0.441E-03 0.04 2.3 T 10 -155.6712485 -0.204938E-05 0.128E-03 0.04 7.8 T 11 -155.6712483 0.190547E-06 0.259E-03 0.04 3.9 T 12 -155.6712485 -0.198484E-06 0.864E-04 0.04 11.6 T 13 -155.6712486 -0.532225E-07 0.131E-04 0.04 76.2 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.067 sec * total energy : -153.5814614 Eh change -0.4822495E-03 Eh gradient norm : 0.0181210 Eh/α predicted -0.7821497E-03 ( 62.19%) displ. norm : 0.1790239 α lambda -0.7562626E-03 maximum displ.: 0.0807269 α in ANC's #14, #18, #7, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -155.6701177 -0.155670E+03 0.540E-02 0.03 0.0 T 2 -155.6643935 0.572425E-02 0.414E-01 0.05 1.0 T 3 -155.6698424 -0.544892E-02 0.546E-02 0.05 1.0 T 4 -155.6688730 0.969367E-03 0.837E-02 0.01 1.0 T 5 -155.6700516 -0.117857E-02 0.482E-02 0.05 1.0 T 6 -155.6701763 -0.124729E-03 0.258E-02 0.04 1.0 T 7 -155.6702163 -0.400188E-04 0.103E-02 0.04 1.0 T 8 -155.6702255 -0.914554E-05 0.582E-03 0.04 1.7 T 9 -155.6702272 -0.174802E-05 0.134E-03 0.04 7.5 T 10 -155.6702273 -0.884035E-07 0.808E-04 0.04 12.4 T 11 -155.6702273 0.301096E-07 0.117E-03 0.04 8.5 T 12 -155.6702273 -0.426450E-07 0.226E-04 0.04 44.2 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.067 sec * total energy : -153.5819695 Eh change -0.5081400E-03 Eh gradient norm : 0.0108920 Eh/α predicted -0.3902512E-03 ( -23.20%) displ. norm : 0.5420019 α lambda -0.9515217E-03 maximum displ.: 0.2118009 α in ANC's #14, #5, #7, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -155.6727974 -0.155673E+03 0.751E-02 0.03 0.0 T 2 -155.6699269 0.287047E-02 0.146E-01 0.08 1.0 T 3 -155.6712028 -0.127591E-02 0.109E-01 0.01 1.0 T 4 -155.6722604 -0.105758E-02 0.779E-02 0.05 1.0 T 5 -155.6726089 -0.348523E-03 0.562E-02 0.03 1.0 T 6 -155.6728276 -0.218710E-03 0.290E-02 0.04 1.0 T 7 -155.6728833 -0.556417E-04 0.873E-03 0.04 1.1 T 8 -155.6728854 -0.207621E-05 0.604E-03 0.04 1.7 T 9 -155.6728900 -0.469204E-05 0.323E-03 0.04 3.1 T 10 -155.6728899 0.152116E-06 0.276E-03 0.04 3.6 T 11 -155.6728904 -0.474905E-06 0.697E-04 0.04 14.4 T 12 -155.6728904 -0.491399E-07 0.312E-04 0.04 32.0 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.066 sec * total energy : -153.5827537 Eh change -0.7842287E-03 Eh gradient norm : 0.0052894 Eh/α predicted -0.6155246E-03 ( -21.51%) displ. norm : 0.7946041 α lambda -0.1035526E-02 maximum displ.: 0.2739535 α in ANC's #14, #5, #7, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -155.6717929 -0.155672E+03 0.108E-01 0.03 0.0 T 2 -155.6672397 0.455322E-02 0.207E-01 0.08 1.0 T 3 -155.6699094 -0.266972E-02 0.140E-01 0.01 1.0 T 4 -155.6713747 -0.146527E-02 0.967E-02 0.05 1.0 T 5 -155.6693159 0.205882E-02 0.132E-01 0.01 1.0 T 6 -155.6717794 -0.246354E-02 0.435E-02 0.05 1.0 T 7 -155.6719294 -0.149997E-03 0.165E-02 0.04 1.0 T 8 -155.6719486 -0.191684E-04 0.119E-02 0.04 1.0 T 9 -155.6719662 -0.176303E-04 0.309E-03 0.04 3.2 T 10 -155.6719655 0.734599E-06 0.364E-03 0.04 2.7 T 11 -155.6719665 -0.101088E-05 0.242E-03 0.04 4.1 T 12 -155.6719668 -0.337060E-06 0.388E-04 0.04 25.7 T 13 -155.6719668 0.458624E-08 0.295E-04 0.04 33.9 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.067 sec * total energy : -153.5836727 Eh change -0.9189065E-03 Eh gradient norm : 0.0076916 Eh/α predicted -0.8446785E-03 ( -8.08%) displ. norm : 0.7146382 α lambda -0.1211597E-02 maximum displ.: 0.2297181 α in ANC's #14, #21, #6, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -155.6809278 -0.155681E+03 0.105E-01 0.03 0.0 T 2 -155.6767898 0.413795E-02 0.198E-01 0.08 1.0 T 3 -155.6796094 -0.281954E-02 0.128E-01 0.01 1.0 T 4 -155.6788226 0.786763E-03 0.136E-01 0.05 1.0 T 5 -155.6775107 0.131194E-02 0.137E-01 0.00 1.0 T 6 -155.6807791 -0.326842E-02 0.574E-02 0.05 1.0 T 7 -155.6810465 -0.267391E-03 0.159E-02 0.04 1.0 T 8 -155.6810666 -0.200799E-04 0.123E-02 0.04 1.0 T 9 -155.6810822 -0.156505E-04 0.323E-03 0.04 3.1 T 10 -155.6810829 -0.723240E-06 0.258E-03 0.04 3.9 T 11 -155.6810832 -0.239885E-06 0.250E-03 0.04 4.0 T 12 -155.6810836 -0.462611E-06 0.272E-04 0.04 36.8 T 13 -155.6810836 0.712566E-08 0.348E-04 0.04 28.8 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.066 sec * total energy : -153.5845430 Eh change -0.8703663E-03 Eh gradient norm : 0.0094454 Eh/α predicted -0.9151925E-03 ( 5.15%) displ. norm : 0.7465149 α lambda -0.9495271E-03 maximum displ.: 0.2259760 α in ANC's #5, #14, #7, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -155.6743555 -0.155674E+03 0.961E-02 0.03 0.0 T 2 -155.6697330 0.462255E-02 0.183E-01 0.08 1.0 T 3 -155.6728194 -0.308639E-02 0.132E-01 0.01 1.0 T 4 -155.6742786 -0.145922E-02 0.716E-02 0.04 1.0 T 5 -155.6711592 0.311937E-02 0.142E-01 0.00 1.0 T 6 -155.6742784 -0.311921E-02 0.549E-02 0.05 1.0 T 7 -155.6744666 -0.188180E-03 0.177E-02 0.04 1.0 T 8 -155.6744970 -0.304391E-04 0.108E-02 0.04 1.0 T 9 -155.6745118 -0.148183E-04 0.499E-03 0.04 2.0 T 10 -155.6745144 -0.258149E-05 0.165E-03 0.04 6.1 T 11 -155.6745144 -0.967631E-08 0.142E-03 0.04 7.0 T 12 -155.6745146 -0.162455E-06 0.630E-04 0.04 15.9 T 13 -155.6745146 -0.278950E-07 0.211E-04 0.04 47.5 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.066 sec * total energy : -153.5851750 Eh change -0.6319435E-03 Eh gradient norm : 0.0120273 Eh/α predicted -0.7393434E-03 ( 17.00%) displ. norm : 0.4633403 α lambda -0.1099044E-02 maximum displ.: 0.1380082 α in ANC's #21, #27, #15, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -155.6816098 -0.155682E+03 0.104E-01 0.03 0.0 T 2 -155.6750087 0.660115E-02 0.416E-01 0.06 1.0 T 3 -155.6814605 -0.645181E-02 0.988E-02 0.03 1.0 T 4 -155.6817338 -0.273263E-03 0.448E-02 0.04 1.0 T 5 -155.6811921 0.541622E-03 0.648E-02 0.05 1.0 T 6 -155.6816513 -0.459156E-03 0.301E-02 0.03 1.0 T 7 -155.6816844 -0.331461E-04 0.251E-02 0.04 1.0 T 8 -155.6817919 -0.107506E-03 0.702E-03 0.04 1.4 T 9 -155.6817938 -0.187347E-05 0.249E-03 0.04 4.0 T 10 -155.6817939 -0.844723E-07 0.218E-03 0.04 4.6 T 11 -155.6817941 -0.209642E-06 0.858E-04 0.04 11.7 T 12 -155.6817941 -0.149333E-07 0.642E-04 0.04 15.6 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.066 sec * total energy : -153.5855325 Eh change -0.3575130E-03 Eh gradient norm : 0.0139552 Eh/α predicted -0.6674974E-03 ( 86.71%) displ. norm : 0.4653765 α lambda -0.9700889E-03 maximum displ.: 0.1564672 α in ANC's #5, #21, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -155.6791988 -0.155679E+03 0.657E-02 0.03 0.0 T 2 -155.6770829 0.211593E-02 0.117E-01 0.08 1.0 T 3 -155.6764647 0.618204E-03 0.123E-01 0.00 1.0 T 4 -155.6784584 -0.199376E-02 0.958E-02 0.05 1.0 T 5 -155.6790661 -0.607694E-03 0.693E-02 0.04 1.0 T 6 -155.6792129 -0.146733E-03 0.197E-02 0.04 1.0 T 7 -155.6792479 -0.350124E-04 0.118E-02 0.04 1.0 T 8 -155.6792606 -0.127572E-04 0.793E-03 0.04 1.3 T 9 -155.6792646 -0.396303E-05 0.225E-03 0.04 4.4 T 10 -155.6792647 -0.108920E-06 0.208E-03 0.04 4.8 T 11 -155.6792648 -0.753323E-07 0.141E-03 0.04 7.1 T 12 -155.6792649 -0.109050E-06 0.208E-04 0.04 48.1 T 13 -155.6792649 0.988990E-09 0.154E-04 0.04 64.9 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.066 sec * total energy : -153.5860970 Eh change -0.5645168E-03 Eh gradient norm : 0.0085248 Eh/α predicted -0.5900943E-03 ( 4.53%) displ. norm : 0.4268174 α lambda -0.4022964E-03 maximum displ.: 0.1206732 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -155.6769477 -0.155677E+03 0.594E-02 0.04 0.0 T 2 -155.6767480 0.199756E-03 0.907E-02 0.04 1.0 T 3 -155.6768570 -0.109042E-03 0.760E-02 0.04 1.0 T 4 -155.6768569 0.894252E-07 0.442E-02 0.03 1.0 T 5 -155.6757306 0.112633E-02 0.795E-02 0.07 1.0 T 6 -155.6769532 -0.122265E-02 0.114E-02 0.04 1.0 T 7 -155.6769630 -0.977704E-05 0.635E-03 0.04 1.6 T 8 -155.6769671 -0.407489E-05 0.210E-03 0.04 4.8 T 9 -155.6769676 -0.459450E-06 0.148E-03 0.04 6.8 T 10 -155.6769676 -0.308466E-07 0.761E-04 0.04 13.1 T 11 -155.6769676 -0.413400E-07 0.276E-04 0.04 36.2 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.067 sec * total energy : -153.5863311 Eh change -0.2340824E-03 Eh gradient norm : 0.0094975 Eh/α predicted -0.2377968E-03 ( 1.59%) displ. norm : 0.2692128 α lambda -0.3396798E-03 maximum displ.: 0.0918086 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -155.6821267 -0.155682E+03 0.386E-02 0.04 0.0 T 2 -155.6819667 0.159929E-03 0.491E-02 0.04 1.0 T 3 -155.6819775 -0.107793E-04 0.372E-02 0.03 1.0 T 4 -155.6816106 0.366890E-03 0.563E-02 0.06 1.0 T 5 -155.6819133 -0.302639E-03 0.421E-02 0.03 1.0 T 6 -155.6821374 -0.224159E-03 0.861E-03 0.04 1.2 T 7 -155.6821409 -0.349781E-05 0.407E-03 0.04 2.5 T 8 -155.6821415 -0.597767E-06 0.412E-03 0.04 2.4 T 9 -155.6821425 -0.985256E-06 0.110E-03 0.04 9.1 T 10 -155.6821425 -0.873760E-08 0.115E-03 0.04 8.7 T 11 -155.6821425 -0.302642E-07 0.478E-04 0.04 20.9 T 12 -155.6821425 -0.190531E-08 0.325E-04 0.04 30.8 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.067 sec * total energy : -153.5865539 Eh change -0.2228657E-03 Eh gradient norm : 0.0059208 Eh/α predicted -0.1821541E-03 ( -18.27%) displ. norm : 0.3962981 α lambda -0.2313634E-03 maximum displ.: 0.1515276 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -155.6818232 -0.155682E+03 0.495E-02 0.03 0.0 T 2 -155.6802816 0.154157E-02 0.105E-01 0.07 1.0 T 3 -155.6810484 -0.766825E-03 0.713E-02 0.02 1.0 T 4 -155.6810862 -0.377659E-04 0.124E-01 0.05 1.0 T 5 -155.6818528 -0.766551E-03 0.270E-02 0.04 1.0 T 6 -155.6818331 0.196880E-04 0.315E-02 0.04 1.0 T 7 -155.6818643 -0.311993E-04 0.609E-03 0.04 1.6 T 8 -155.6818646 -0.338843E-06 0.349E-03 0.04 2.9 T 9 -155.6818661 -0.153216E-05 0.189E-03 0.04 5.3 T 10 -155.6818663 -0.179882E-06 0.830E-04 0.04 12.0 T 11 -155.6818663 -0.179693E-08 0.481E-04 0.04 20.8 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.067 sec * total energy : -153.5866959 Eh change -0.1419081E-03 Eh gradient norm : 0.0037648 Eh/α predicted -0.1338514E-03 ( -5.68%) displ. norm : 0.1950324 α lambda -0.1194082E-03 maximum displ.: 0.0834621 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -155.6838378 -0.155684E+03 0.289E-02 0.03 0.0 T 2 -155.6829922 0.845664E-03 0.820E-02 0.06 1.0 T 3 -155.6836721 -0.679943E-03 0.357E-02 0.03 1.0 T 4 -155.6836267 0.453656E-04 0.541E-02 0.05 1.0 T 5 -155.6838568 -0.230085E-03 0.189E-02 0.04 1.0 T 6 -155.6838295 0.273426E-04 0.296E-02 0.04 1.0 T 7 -155.6838552 -0.257302E-04 0.791E-03 0.04 1.3 T 8 -155.6838610 -0.578506E-05 0.442E-03 0.04 2.3 T 9 -155.6838618 -0.790870E-06 0.810E-04 0.04 12.3 T 10 -155.6838618 0.999421E-08 0.117E-03 0.04 8.6 T 11 -155.6838618 -0.379921E-07 0.342E-04 0.04 29.2 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.067 sec * total energy : -153.5867690 Eh change -0.7315639E-04 Eh gradient norm : 0.0038203 Eh/α predicted -0.6197673E-04 ( -15.28%) displ. norm : 0.3314277 α lambda -0.1392038E-03 maximum displ.: 0.1522996 α in ANC's #5, #4, #11, ... * RMSD in coord.: 0.8670062 α energy gain -0.8044637E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9951531283955630E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010121 0.010269 0.010410 0.010470 0.010595 0.010766 0.010823 0.010927 0.011103 0.011235 0.011717 Highest eigenvalues 2.139817 2.155115 2.165540 2.212095 2.215791 2.222476 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -155.6832487 -0.155683E+03 0.481E-02 0.03 0.0 T 2 -155.6813387 0.190999E-02 0.168E-01 0.07 1.0 T 3 -155.6830243 -0.168555E-02 0.508E-02 0.03 1.0 T 4 -155.6827042 0.320089E-03 0.669E-02 0.06 1.0 T 5 -155.6832793 -0.575082E-03 0.385E-02 0.04 1.0 T 6 -155.6832637 0.155556E-04 0.386E-02 0.04 1.0 T 7 -155.6833102 -0.465342E-04 0.519E-03 0.04 1.9 T 8 -155.6833106 -0.383416E-06 0.287E-03 0.04 3.5 T 9 -155.6833115 -0.900448E-06 0.176E-03 0.04 5.7 T 10 -155.6833116 -0.986104E-07 0.143E-03 0.04 7.0 T 11 -155.6833117 -0.659436E-07 0.578E-04 0.04 17.3 T 12 -155.6833117 -0.144582E-07 0.107E-04 0.04 93.6 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.067 sec * total energy : -153.5868562 Eh change -0.8723228E-04 Eh gradient norm : 0.0039910 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0727159 α lambda -0.9537357E-04 maximum displ.: 0.0284719 α in ANC's #20, #1, #5, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -155.6831036 -0.155683E+03 0.178E-02 0.04 0.0 T 2 -155.6827965 0.307120E-03 0.102E-01 0.03 1.0 T 3 -155.6831101 -0.313605E-03 0.885E-03 0.04 1.1 T 4 -155.6831069 0.320552E-05 0.989E-03 0.04 1.0 T 5 -155.6830776 0.292353E-04 0.148E-02 0.04 1.0 T 6 -155.6830962 -0.185845E-04 0.126E-02 0.04 1.0 T 7 -155.6831101 -0.138878E-04 0.429E-03 0.04 2.3 T 8 -155.6831112 -0.104043E-05 0.116E-03 0.04 8.6 T 9 -155.6831112 -0.634248E-07 0.741E-04 0.04 13.5 T 10 -155.6831112 -0.157071E-07 0.251E-04 0.04 39.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.067 sec * total energy : -153.5869335 Eh change -0.7722567E-04 Eh gradient norm : 0.0019729 Eh/α predicted -0.4797657E-04 ( -37.87%) displ. norm : 0.4967488 α lambda -0.3272478E-03 maximum displ.: 0.1668779 α in ANC's #19, #1, #5, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -155.6804140 -0.155680E+03 0.847E-02 0.04 0.0 T 2 -155.6796312 0.782740E-03 0.211E-01 0.04 1.0 T 3 -155.6804776 -0.846370E-03 0.414E-02 0.04 1.0 T 4 -155.6799319 0.545711E-03 0.991E-02 0.05 1.0 T 5 -155.6762813 0.365060E-02 0.150E-01 0.01 1.0 T 6 -155.6804049 -0.412358E-02 0.479E-02 0.04 1.0 T 7 -155.6804779 -0.729645E-04 0.120E-02 0.04 1.0 T 8 -155.6804915 -0.136276E-04 0.542E-03 0.04 1.8 T 9 -155.6804912 0.255808E-06 0.759E-03 0.04 1.3 T 10 -155.6804930 -0.172675E-05 0.129E-03 0.04 7.8 T 11 -155.6804930 -0.179467E-07 0.152E-03 0.04 6.6 T 12 -155.6804931 -0.847671E-07 0.488E-04 0.04 20.5 T 13 -155.6804931 0.259783E-08 0.653E-04 0.04 15.3 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.067 sec * total energy : -153.5869877 Eh change -0.5426605E-04 Eh gradient norm : 0.0122368 Eh/α predicted -0.1815690E-03 ( 234.59%) displ. norm : 0.0854490 α lambda -0.3037390E-03 maximum displ.: 0.0371428 α in ANC's #20, #1, #5, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -155.6810372 -0.155681E+03 0.313E-02 0.04 0.0 T 2 -155.6789989 0.203836E-02 0.260E-01 0.03 1.0 T 3 -155.6810181 -0.201923E-02 0.346E-02 0.03 1.0 T 4 -155.6806834 0.334691E-03 0.467E-02 0.05 1.0 T 5 -155.6810103 -0.326871E-03 0.303E-02 0.03 1.0 T 6 -155.6810567 -0.464524E-04 0.196E-02 0.04 1.0 T 7 -155.6810713 -0.145705E-04 0.587E-03 0.04 1.7 T 8 -155.6810740 -0.273596E-05 0.191E-03 0.04 5.2 T 9 -155.6810743 -0.238657E-06 0.899E-04 0.04 11.1 T 10 -155.6810742 0.696491E-07 0.155E-03 0.04 6.5 T 11 -155.6810743 -0.896299E-07 0.241E-04 0.04 41.6 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.067 sec * total energy : -153.5872016 Eh change -0.2139114E-03 Eh gradient norm : 0.0085679 Eh/α predicted -0.1529804E-03 ( -28.48%) displ. norm : 0.1365615 α lambda -0.2569419E-03 maximum displ.: 0.0546670 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -155.6823902 -0.155682E+03 0.242E-02 0.04 0.0 T 2 -155.6821231 0.267103E-03 0.691E-02 0.05 1.0 T 3 -155.6823935 -0.270458E-03 0.203E-02 0.04 1.0 T 4 -155.6823789 0.146427E-04 0.205E-02 0.04 1.0 T 5 -155.6819221 0.456795E-03 0.495E-02 0.02 1.0 T 6 -155.6823897 -0.467582E-03 0.110E-02 0.04 1.0 T 7 -155.6823978 -0.811101E-05 0.379E-03 0.04 2.6 T 8 -155.6823983 -0.528663E-06 0.136E-03 0.04 7.4 T 9 -155.6823983 -0.183223E-07 0.833E-04 0.04 12.0 T 10 -155.6823984 -0.430247E-07 0.449E-04 0.04 22.3 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.066 sec * total energy : -153.5873827 Eh change -0.1810938E-03 Eh gradient norm : 0.0031867 Eh/α predicted -0.1308677E-03 ( -27.73%) displ. norm : 0.3389143 α lambda -0.2336489E-03 maximum displ.: 0.1321985 α in ANC's #1, #19, #2, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -155.6820435 -0.155682E+03 0.400E-02 0.04 0.0 T 2 -155.6815657 0.477763E-03 0.957E-02 0.05 1.0 T 3 -155.6820019 -0.436224E-03 0.463E-02 0.03 1.0 T 4 -155.6819920 0.993276E-05 0.346E-02 0.04 1.0 T 5 -155.6802594 0.173262E-02 0.962E-02 0.01 1.0 T 6 -155.6820405 -0.178113E-02 0.182E-02 0.04 1.0 T 7 -155.6820570 -0.164535E-04 0.384E-03 0.04 2.6 T 8 -155.6820581 -0.117837E-05 0.228E-03 0.04 4.4 T 9 -155.6820585 -0.386720E-06 0.946E-04 0.04 10.6 T 10 -155.6820586 -0.281485E-07 0.457E-04 0.04 21.9 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.066 sec * total energy : -153.5875846 Eh change -0.2018796E-03 Eh gradient norm : 0.0036702 Eh/α predicted -0.1302445E-03 ( -35.48%) displ. norm : 0.6297515 α lambda -0.3997751E-03 maximum displ.: 0.2472594 α in ANC's #19, #1, #2, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -155.6798143 -0.155680E+03 0.728E-02 0.04 0.0 T 2 -155.6775653 0.224904E-02 0.195E-01 0.06 1.0 T 3 -155.6797662 -0.220090E-02 0.769E-02 0.03 1.0 T 4 -155.6797349 0.312968E-04 0.596E-02 0.04 1.0 T 5 -155.6776706 0.206426E-02 0.108E-01 0.01 1.0 T 6 -155.6797509 -0.208032E-02 0.385E-02 0.04 1.0 T 7 -155.6798695 -0.118623E-03 0.874E-03 0.04 1.1 T 8 -155.6798734 -0.384176E-05 0.366E-03 0.04 2.7 T 9 -155.6798742 -0.766568E-06 0.241E-03 0.04 4.1 T 10 -155.6798743 -0.191886E-06 0.754E-04 0.04 13.3 T 11 -155.6798743 0.862684E-09 0.630E-04 0.04 15.9 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.067 sec * total energy : -153.5879315 Eh change -0.3468705E-03 Eh gradient norm : 0.0067668 Eh/α predicted -0.2791609E-03 ( -19.52%) displ. norm : 0.6763992 α lambda -0.4405708E-03 maximum displ.: 0.2762543 α in ANC's #1, #19, #2, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -155.6775396 -0.155678E+03 0.795E-02 0.03 0.0 T 2 -155.6723467 0.519294E-02 0.309E-01 0.06 1.0 T 3 -155.6775697 -0.522299E-02 0.609E-02 0.04 1.0 T 4 -155.6751371 0.243256E-02 0.123E-01 0.01 1.0 T 5 -155.6755311 -0.394010E-03 0.122E-01 0.08 1.0 T 6 -155.6776008 -0.206966E-02 0.372E-02 0.04 1.0 T 7 -155.6776469 -0.461226E-04 0.152E-02 0.04 1.0 T 8 -155.6776616 -0.146951E-04 0.418E-03 0.04 2.4 T 9 -155.6776631 -0.154172E-05 0.325E-03 0.04 3.1 T 10 -155.6776636 -0.504025E-06 0.127E-03 0.04 7.9 T 11 -155.6776637 -0.866123E-07 0.901E-04 0.04 11.1 T 12 -155.6776638 -0.468954E-07 0.357E-04 0.04 28.0 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.067 sec * total energy : -153.5882754 Eh change -0.3438786E-03 Eh gradient norm : 0.0091534 Eh/α predicted -0.3210704E-03 ( -6.63%) displ. norm : 0.4468891 α lambda -0.4123897E-03 maximum displ.: 0.1991307 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -155.6807754 -0.155681E+03 0.646E-02 0.03 0.0 T 2 -155.6743780 0.639745E-02 0.340E-01 0.07 1.0 T 3 -155.6807562 -0.637820E-02 0.472E-02 0.05 1.0 T 4 -155.6788301 0.192606E-02 0.106E-01 0.01 1.0 T 5 -155.6806208 -0.179069E-02 0.548E-02 0.05 1.0 T 6 -155.6809379 -0.317048E-03 0.105E-02 0.04 1.0 T 7 -155.6809387 -0.867287E-06 0.392E-03 0.04 2.5 T 8 -155.6809393 -0.570492E-06 0.170E-03 0.04 5.9 T 9 -155.6809396 -0.287438E-06 0.945E-04 0.04 10.6 T 10 -155.6809396 0.270360E-07 0.637E-04 0.04 15.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.067 sec * total energy : -153.5885780 Eh change -0.3026177E-03 Eh gradient norm : 0.0073770 Eh/α predicted -0.2473761E-03 ( -18.25%) displ. norm : 0.5296737 α lambda -0.4266574E-03 maximum displ.: 0.2385331 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -155.6809281 -0.155681E+03 0.710E-02 0.03 0.0 T 2 -155.6747822 0.614590E-02 0.387E-01 0.06 1.0 T 3 -155.6810110 -0.622888E-02 0.390E-02 0.04 1.0 T 4 -155.6786176 0.239342E-02 0.117E-01 0.01 1.0 T 5 -155.6802642 -0.164654E-02 0.767E-02 0.06 1.0 T 6 -155.6810571 -0.792945E-03 0.235E-02 0.04 1.0 T 7 -155.6810752 -0.180766E-04 0.840E-03 0.04 1.2 T 8 -155.6810782 -0.300776E-05 0.316E-03 0.04 3.2 T 9 -155.6810789 -0.690222E-06 0.179E-03 0.04 5.6 T 10 -155.6810790 -0.112396E-06 0.105E-03 0.04 9.5 T 11 -155.6810790 0.133449E-07 0.644E-04 0.04 15.5 T 12 -155.6810790 -0.335244E-07 0.384E-04 0.04 26.1 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.066 sec * total energy : -153.5889166 Eh change -0.3386042E-03 Eh gradient norm : 0.0056285 Eh/α predicted -0.2731800E-03 ( -19.32%) displ. norm : 0.4521798 α lambda -0.5575627E-03 maximum displ.: 0.2074558 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -155.6887986 -0.155689E+03 0.755E-02 0.03 0.0 T 2 -155.6833342 0.546440E-02 0.324E-01 0.08 1.0 T 3 -155.6889040 -0.556987E-02 0.360E-02 0.03 1.0 T 4 -155.6876457 0.125831E-02 0.913E-02 0.07 1.0 T 5 -155.6885804 -0.934705E-03 0.517E-02 0.02 1.0 T 6 -155.6889646 -0.384173E-03 0.135E-02 0.04 1.0 T 7 -155.6889811 -0.165036E-04 0.442E-03 0.04 2.3 T 8 -155.6889815 -0.350493E-06 0.226E-03 0.04 4.4 T 9 -155.6889818 -0.326556E-06 0.100E-03 0.04 10.0 T 10 -155.6889818 0.574005E-09 0.933E-04 0.04 10.7 T 11 -155.6889818 -0.213026E-07 0.312E-04 0.04 32.0 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.066 sec * total energy : -153.5892058 Eh change -0.2892362E-03 Eh gradient norm : 0.0085578 Eh/α predicted -0.3357929E-03 ( 16.10%) displ. norm : 0.5566899 α lambda -0.4123012E-03 maximum displ.: 0.2590952 α in ANC's #1, #2, #19, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -155.6829595 -0.155683E+03 0.630E-02 0.04 0.0 T 2 -155.6816914 0.126805E-02 0.132E-01 0.06 1.0 T 3 -155.6822414 -0.549998E-03 0.730E-02 0.02 1.0 T 4 -155.6807371 0.150428E-02 0.121E-01 0.08 1.0 T 5 -155.6829128 -0.217567E-02 0.382E-02 0.04 1.0 T 6 -155.6830085 -0.957096E-04 0.184E-02 0.04 1.0 T 7 -155.6830234 -0.149043E-04 0.264E-03 0.04 3.8 T 8 -155.6830237 -0.275012E-06 0.219E-03 0.04 4.6 T 9 -155.6830238 -0.985389E-07 0.954E-04 0.04 10.5 T 10 -155.6830237 0.641770E-07 0.126E-03 0.04 7.9 T 11 -155.6830238 -0.791935E-07 0.369E-04 0.04 27.1 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.066 sec * total energy : -153.5894808 Eh change -0.2749516E-03 Eh gradient norm : 0.0076519 Eh/α predicted -0.2700384E-03 ( -1.79%) displ. norm : 0.3246949 α lambda -0.3104555E-03 maximum displ.: 0.1545936 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -155.6814133 -0.155681E+03 0.371E-02 0.04 0.0 T 2 -155.6812520 0.161303E-03 0.505E-02 0.05 1.0 T 3 -155.6807456 0.506488E-03 0.622E-02 0.02 1.0 T 4 -155.6809554 -0.209824E-03 0.534E-02 0.06 1.0 T 5 -155.6814215 -0.466114E-03 0.113E-02 0.04 1.0 T 6 -155.6814243 -0.281759E-05 0.515E-03 0.04 1.9 T 7 -155.6814270 -0.266715E-05 0.182E-03 0.04 5.5 T 8 -155.6814272 -0.242246E-06 0.995E-04 0.04 10.0 T 9 -155.6814273 -0.487360E-07 0.487E-04 0.04 20.5 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -153.5897328 Eh change -0.2520237E-03 Eh gradient norm : 0.0060897 Eh/α predicted -0.1715979E-03 ( -31.91%) displ. norm : 0.4931687 α lambda -0.4889157E-03 maximum displ.: 0.1994628 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -155.6827633 -0.155683E+03 0.550E-02 0.04 0.0 T 2 -155.6821891 0.574174E-03 0.681E-02 0.06 1.0 T 3 -155.6793355 0.285360E-02 0.134E-01 0.01 1.0 T 4 -155.6824304 -0.309492E-02 0.553E-02 0.05 1.0 T 5 -155.6827541 -0.323695E-03 0.403E-02 0.04 1.0 T 6 -155.6827835 -0.293519E-04 0.843E-03 0.04 1.2 T 7 -155.6827870 -0.350915E-05 0.425E-03 0.04 2.4 T 8 -155.6827885 -0.145424E-05 0.195E-03 0.04 5.1 T 9 -155.6827888 -0.312500E-06 0.926E-04 0.04 10.8 T 10 -155.6827888 -0.249157E-07 0.472E-04 0.04 21.2 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.067 sec * total energy : -153.5901093 Eh change -0.3764699E-03 Eh gradient norm : 0.0054852 Eh/α predicted -0.3039142E-03 ( -19.27%) displ. norm : 0.6002279 α lambda -0.4035731E-03 maximum displ.: 0.2689821 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -155.6818552 -0.155682E+03 0.617E-02 0.04 0.0 T 2 -155.6813661 0.489138E-03 0.701E-02 0.05 1.0 T 3 -155.6777039 0.366223E-02 0.149E-01 0.01 1.0 T 4 -155.6812250 -0.352117E-02 0.699E-02 0.06 1.0 T 5 -155.6818644 -0.639399E-03 0.139E-02 0.04 1.0 T 6 -155.6818734 -0.896941E-05 0.905E-03 0.04 1.1 T 7 -155.6818781 -0.470492E-05 0.387E-03 0.04 2.6 T 8 -155.6818795 -0.143966E-05 0.218E-03 0.04 4.6 T 9 -155.6818801 -0.595697E-06 0.105E-03 0.04 9.5 T 10 -155.6818801 0.539160E-09 0.793E-04 0.04 12.6 T 11 -155.6818802 -0.650231E-07 0.283E-04 0.04 35.3 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.067 sec * total energy : -153.5904478 Eh change -0.3385506E-03 Eh gradient norm : 0.0065392 Eh/α predicted -0.2744883E-03 ( -18.92%) displ. norm : 0.5690565 α lambda -0.4859582E-03 maximum displ.: 0.2894474 α in ANC's #7, #1, #6, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -155.6848461 -0.155685E+03 0.610E-02 0.04 0.0 T 2 -155.6840947 0.751446E-03 0.811E-02 0.02 1.0 T 3 -155.6825704 0.152429E-02 0.114E-01 0.08 1.0 T 4 -155.6845241 -0.195367E-02 0.590E-02 0.03 1.0 T 5 -155.6847602 -0.236094E-03 0.452E-02 0.05 1.0 T 6 -155.6848804 -0.120270E-03 0.885E-03 0.04 1.1 T 7 -155.6848839 -0.349622E-05 0.435E-03 0.04 2.3 T 8 -155.6848858 -0.189520E-05 0.206E-03 0.04 4.9 T 9 -155.6848861 -0.261727E-06 0.108E-03 0.04 9.3 T 10 -155.6848861 0.359582E-07 0.788E-04 0.04 12.7 T 11 -155.6848861 -0.809985E-07 0.247E-04 0.04 40.4 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.066 sec * total energy : -153.5907993 Eh change -0.3514933E-03 Eh gradient norm : 0.0054401 Eh/α predicted -0.3216622E-03 ( -8.49%) displ. norm : 0.6841755 α lambda -0.4638263E-03 maximum displ.: 0.3344083 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -155.6819748 -0.155682E+03 0.671E-02 0.04 0.0 T 2 -155.6819141 0.607057E-04 0.578E-02 0.04 1.0 T 3 -155.6818946 0.194349E-04 0.766E-02 0.04 1.0 T 4 -155.6819113 -0.167288E-04 0.329E-02 0.04 1.0 T 5 -155.6820016 -0.902080E-04 0.104E-02 0.04 1.0 T 6 -155.6820007 0.826136E-06 0.728E-03 0.04 1.4 T 7 -155.6819948 0.597102E-05 0.863E-03 0.04 1.2 T 8 -155.6820089 -0.140949E-04 0.141E-03 0.04 7.1 T 9 -155.6820089 -0.506291E-07 0.104E-03 0.04 9.6 T 10 -155.6820090 -0.503463E-07 0.732E-04 0.04 13.7 T 11 -155.6820090 -0.727465E-08 0.316E-04 0.04 31.6 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.066 sec * total energy : -153.5911367 Eh change -0.3374214E-03 Eh gradient norm : 0.0073060 Eh/α predicted -0.3404734E-03 ( 0.90%) displ. norm : 0.4590318 α lambda -0.3624411E-03 maximum displ.: 0.2538103 α in ANC's #7, #1, #6, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -155.6840895 -0.155684E+03 0.456E-02 0.04 0.0 T 2 -155.6838250 0.264565E-03 0.492E-02 0.03 1.0 T 3 -155.6824477 0.137729E-02 0.957E-02 0.07 1.0 T 4 -155.6838136 -0.136593E-02 0.556E-02 0.03 1.0 T 5 -155.6840772 -0.263620E-03 0.176E-02 0.04 1.0 T 6 -155.6841117 -0.345167E-04 0.482E-03 0.04 2.1 T 7 -155.6841127 -0.961005E-06 0.257E-03 0.04 3.9 T 8 -155.6841133 -0.630904E-06 0.109E-03 0.04 9.2 T 9 -155.6841134 -0.695085E-07 0.752E-04 0.04 13.3 T 10 -155.6841134 -0.297223E-07 0.353E-04 0.04 28.4 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.067 sec * total energy : -153.5914401 Eh change -0.3033938E-03 Eh gradient norm : 0.0068082 Eh/α predicted -0.2194089E-03 ( -27.68%) displ. norm : 0.4486374 α lambda -0.4277496E-03 maximum displ.: 0.2767201 α in ANC's #7, #1, #6, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -155.6879977 -0.155688E+03 0.506E-02 0.04 0.0 T 2 -155.6872574 0.740376E-03 0.704E-02 0.02 1.0 T 3 -155.6862771 0.980263E-03 0.975E-02 0.08 1.0 T 4 -155.6878973 -0.162019E-02 0.406E-02 0.04 1.0 T 5 -155.6880190 -0.121759E-03 0.210E-02 0.04 1.0 T 6 -155.6880307 -0.117009E-04 0.725E-03 0.04 1.4 T 7 -155.6880328 -0.202355E-05 0.276E-03 0.04 3.6 T 8 -155.6880338 -0.988882E-06 0.108E-03 0.04 9.3 T 9 -155.6880338 -0.259060E-07 0.924E-04 0.04 10.8 T 10 -155.6880338 -0.324349E-07 0.326E-04 0.04 30.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.066 sec * total energy : -153.5917498 Eh change -0.3096643E-03 Eh gradient norm : 0.0050692 Eh/α predicted -0.2569239E-03 ( -17.03%) displ. norm : 0.6161073 α lambda -0.3504893E-03 maximum displ.: 0.3320032 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -155.6860713 -0.155686E+03 0.607E-02 0.04 0.0 T 2 -155.6856665 0.404754E-03 0.635E-02 0.03 1.0 T 3 -155.6833875 0.227907E-02 0.121E-01 0.09 1.0 T 4 -155.6856868 -0.229930E-02 0.590E-02 0.03 1.0 T 5 -155.6860578 -0.371067E-03 0.245E-02 0.05 1.0 T 6 -155.6860964 -0.385771E-04 0.938E-03 0.04 1.1 T 7 -155.6861018 -0.540987E-05 0.366E-03 0.04 2.7 T 8 -155.6861039 -0.206509E-05 0.138E-03 0.04 7.3 T 9 -155.6861038 0.516585E-07 0.971E-04 0.04 10.3 T 10 -155.6861039 -0.678346E-07 0.392E-04 0.04 25.5 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.066 sec * total energy : -153.5920263 Eh change -0.2765129E-03 Eh gradient norm : 0.0057968 Eh/α predicted -0.2417668E-03 ( -12.57%) displ. norm : 0.5747769 α lambda -0.3058491E-03 maximum displ.: 0.3346880 α in ANC's #7, #1, #6, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -155.6862180 -0.155686E+03 0.612E-02 0.04 0.0 T 2 -155.6856133 0.604716E-03 0.747E-02 0.02 1.0 T 3 -155.6837934 0.181990E-02 0.115E-01 0.09 1.0 T 4 -155.6858510 -0.205763E-02 0.593E-02 0.03 1.0 T 5 -155.6862015 -0.350556E-03 0.214E-02 0.05 1.0 T 6 -155.6862364 -0.348709E-04 0.932E-03 0.04 1.1 T 7 -155.6862427 -0.631261E-05 0.398E-03 0.04 2.5 T 8 -155.6862454 -0.263967E-05 0.149E-03 0.04 6.7 T 9 -155.6862453 0.925637E-07 0.929E-04 0.04 10.8 T 10 -155.6862454 -0.105194E-06 0.460E-04 0.04 21.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.066 sec * total energy : -153.5922733 Eh change -0.2469912E-03 Eh gradient norm : 0.0056939 Eh/α predicted -0.2034474E-03 ( -17.63%) displ. norm : 0.5407985 α lambda -0.3004952E-03 maximum displ.: 0.3302590 α in ANC's #7, #1, #6, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -155.6881103 -0.155688E+03 0.616E-02 0.04 0.0 T 2 -155.6875435 0.566859E-03 0.715E-02 0.02 1.0 T 3 -155.6855003 0.204311E-02 0.119E-01 0.09 1.0 T 4 -155.6877800 -0.227965E-02 0.581E-02 0.03 1.0 T 5 -155.6880803 -0.300304E-03 0.200E-02 0.05 1.0 T 6 -155.6881183 -0.380015E-04 0.918E-03 0.04 1.1 T 7 -155.6881286 -0.102746E-04 0.384E-03 0.04 2.6 T 8 -155.6881307 -0.212571E-05 0.187E-03 0.04 5.3 T 9 -155.6881307 -0.140536E-07 0.140E-03 0.04 7.1 T 10 -155.6881311 -0.355353E-06 0.344E-04 0.04 29.1 T 11 -155.6881311 -0.157646E-07 0.178E-04 0.04 56.1 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.066 sec * total energy : -153.5924963 Eh change -0.2230118E-03 Eh gradient norm : 0.0053447 Eh/α predicted -0.1941937E-03 ( -12.92%) displ. norm : 0.5955557 α lambda -0.2501844E-03 maximum displ.: 0.3381054 α in ANC's #7, #1, #6, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -155.6859377 -0.155686E+03 0.634E-02 0.05 0.0 T 2 -155.6836806 0.225714E-02 0.117E-01 0.01 1.0 T 3 -155.6842318 -0.551250E-03 0.993E-02 0.08 1.0 T 4 -155.6859224 -0.169061E-02 0.486E-02 0.04 1.0 T 5 -155.6859434 -0.209986E-04 0.166E-02 0.05 1.0 T 6 -155.6859706 -0.271666E-04 0.890E-03 0.04 1.1 T 7 -155.6859785 -0.787666E-05 0.358E-03 0.04 2.8 T 8 -155.6859805 -0.202202E-05 0.133E-03 0.04 7.5 T 9 -155.6859806 -0.657533E-07 0.887E-04 0.04 11.3 T 10 -155.6859806 -0.824919E-07 0.370E-04 0.04 27.0 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.066 sec * total energy : -153.5926662 Eh change -0.1698830E-03 Eh gradient norm : 0.0051714 Eh/α predicted -0.1694652E-03 ( -0.25%) displ. norm : 0.4166642 α lambda -0.1928222E-03 maximum displ.: 0.2468831 α in ANC's #7, #1, #6, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -155.6881725 -0.155688E+03 0.494E-02 0.04 0.0 T 2 -155.6872555 0.916963E-03 0.783E-02 0.02 1.0 T 3 -155.6867436 0.511932E-03 0.888E-02 0.07 1.0 T 4 -155.6881162 -0.137255E-02 0.385E-02 0.04 1.0 T 5 -155.6881669 -0.506942E-04 0.118E-02 0.04 1.0 T 6 -155.6881886 -0.217370E-04 0.563E-03 0.04 1.8 T 7 -155.6881915 -0.294622E-05 0.157E-03 0.04 6.4 T 8 -155.6881918 -0.235178E-06 0.863E-04 0.04 11.6 T 9 -155.6881918 -0.130091E-07 0.685E-04 0.04 14.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -153.5928008 Eh change -0.1346559E-03 Eh gradient norm : 0.0038342 Eh/α predicted -0.1131507E-03 ( -15.97%) displ. norm : 0.4158210 α lambda -0.1289437E-03 maximum displ.: 0.2553951 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -155.6880114 -0.155688E+03 0.423E-02 0.04 0.0 T 2 -155.6873271 0.684294E-03 0.652E-02 0.02 1.0 T 3 -155.6869287 0.398429E-03 0.774E-02 0.07 1.0 T 4 -155.6880040 -0.107532E-02 0.321E-02 0.04 1.0 T 5 -155.6880110 -0.692330E-05 0.996E-03 0.04 1.0 T 6 -155.6880246 -0.136574E-04 0.408E-03 0.04 2.4 T 7 -155.6880262 -0.153525E-05 0.193E-03 0.04 5.2 T 8 -155.6880266 -0.464640E-06 0.724E-04 0.04 13.8 T 9 -155.6880266 -0.240352E-07 0.549E-04 0.04 18.2 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.067 sec * total energy : -153.5928948 Eh change -0.9393338E-04 Eh gradient norm : 0.0033289 Eh/α predicted -0.7562227E-04 ( -19.49%) displ. norm : 0.3193389 α lambda -0.1029690E-03 maximum displ.: 0.2050616 α in ANC's #1, #7, #9, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -155.6896729 -0.155690E+03 0.337E-02 0.04 0.0 T 2 -155.6890514 0.621572E-03 0.597E-02 0.02 1.0 T 3 -155.6891130 -0.616095E-04 0.566E-02 0.06 1.0 T 4 -155.6896733 -0.560299E-03 0.273E-02 0.04 1.0 T 5 -155.6896763 -0.305249E-05 0.916E-03 0.04 1.1 T 6 -155.6896838 -0.744630E-05 0.392E-03 0.04 2.6 T 7 -155.6896856 -0.180993E-05 0.135E-03 0.04 7.4 T 8 -155.6896857 -0.134406E-06 0.545E-04 0.04 18.4 T 9 -155.6896857 0.181085E-07 0.455E-04 0.04 22.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.067 sec * total energy : -153.5929618 Eh change -0.6702591E-04 Eh gradient norm : 0.0027169 Eh/α predicted -0.5673625E-04 ( -15.35%) displ. norm : 0.3321222 α lambda -0.6694313E-04 maximum displ.: 0.2134405 α in ANC's #1, #7, #9, ... * RMSD in coord.: 0.9594062 α energy gain -0.6192799E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0072142405901506E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010151 0.010312 0.010481 0.010532 0.010637 0.010721 0.010927 0.011017 0.011082 0.011494 0.011750 Highest eigenvalues 2.141009 2.157165 2.157431 2.212611 2.214911 2.217989 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -155.6881108 -0.155688E+03 0.322E-02 0.04 0.0 T 2 -155.6877537 0.357128E-03 0.474E-02 0.03 1.0 T 3 -155.6873564 0.397338E-03 0.642E-02 0.06 1.0 T 4 -155.6881104 -0.753983E-03 0.238E-02 0.04 1.0 T 5 -155.6881148 -0.440241E-05 0.719E-03 0.04 1.4 T 6 -155.6881191 -0.429698E-05 0.281E-03 0.04 3.6 T 7 -155.6881197 -0.654900E-06 0.120E-03 0.04 8.3 T 8 -155.6881198 -0.110190E-06 0.460E-04 0.04 21.7 T 9 -155.6881198 0.425248E-08 0.397E-04 0.04 25.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.067 sec * total energy : -153.5930030 Eh change -0.4122412E-04 Eh gradient norm : 0.0033022 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0371911 α lambda -0.1088030E-04 maximum displ.: 0.0114404 α in ANC's #20, #6, #8, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -155.6890693 -0.155689E+03 0.104E-02 0.04 0.0 T 2 -155.6890418 0.274910E-04 0.156E-02 0.05 1.0 T 3 -155.6889798 0.620495E-04 0.216E-02 0.03 1.0 T 4 -155.6890576 -0.777940E-04 0.984E-03 0.04 1.0 T 5 -155.6890699 -0.123423E-04 0.339E-03 0.04 2.9 T 6 -155.6890703 -0.450649E-06 0.998E-04 0.04 10.0 T 7 -155.6890703 0.106795E-08 0.346E-04 0.04 28.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.067 sec * total energy : -153.5930348 Eh change -0.3174148E-04 Eh gradient norm : 0.0014357 Eh/α predicted -0.2070946E-04 ( -34.76%) displ. norm : 0.1387283 α lambda -0.5188467E-04 maximum displ.: 0.0484465 α in ANC's #8, #20, #6, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -155.6904749 -0.155690E+03 0.293E-02 0.04 0.0 T 2 -155.6903526 0.122348E-03 0.355E-02 0.03 1.0 T 3 -155.6898629 0.489687E-03 0.576E-02 0.06 1.0 T 4 -155.6903674 -0.504494E-03 0.318E-02 0.03 1.0 T 5 -155.6904795 -0.112113E-03 0.935E-03 0.04 1.1 T 6 -155.6904805 -0.101530E-05 0.253E-03 0.04 3.9 T 7 -155.6904806 -0.782720E-07 0.117E-03 0.04 8.5 T 8 -155.6904807 -0.139718E-06 0.632E-04 0.04 15.8 T 9 -155.6904808 -0.212992E-07 0.244E-04 0.04 41.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.067 sec * total energy : -153.5930685 Eh change -0.3369076E-04 Eh gradient norm : 0.0030811 Eh/α predicted -0.2616443E-04 ( -22.34%) displ. norm : 0.0963732 α lambda -0.4783756E-04 maximum displ.: 0.0319216 α in ANC's #6, #8, #21, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -155.6904449 -0.155690E+03 0.214E-02 0.04 0.0 T 2 -155.6903728 0.721215E-04 0.253E-02 0.05 1.0 T 3 -155.6899517 0.421106E-03 0.508E-02 0.03 1.0 T 4 -155.6903923 -0.440604E-03 0.216E-02 0.05 1.0 T 5 -155.6904481 -0.558048E-04 0.555E-03 0.04 1.8 T 6 -155.6904494 -0.123700E-05 0.314E-03 0.04 3.2 T 7 -155.6904495 -0.125835E-06 0.611E-04 0.04 16.4 T 8 -155.6904495 -0.559362E-08 0.522E-04 0.04 19.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.066 sec * total energy : -153.5930791 Eh change -0.1059503E-04 Eh gradient norm : 0.0038020 Eh/α predicted -0.2419079E-04 ( 128.32%) displ. norm : 0.0437153 α lambda -0.4454729E-04 maximum displ.: 0.0185678 α in ANC's #8, #20, #10, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -155.6899033 -0.155690E+03 0.103E-02 0.04 0.0 T 2 -155.6897394 0.163920E-03 0.296E-02 0.03 1.0 T 3 -155.6898755 -0.136116E-03 0.135E-02 0.05 1.0 T 4 -155.6899060 -0.304592E-04 0.700E-03 0.04 1.4 T 5 -155.6899062 -0.209734E-06 0.258E-03 0.04 3.9 T 6 -155.6899064 -0.242886E-06 0.122E-03 0.04 8.2 T 7 -155.6899065 -0.246394E-07 0.291E-04 0.04 34.4 T 8 -155.6899065 0.100670E-09 0.205E-04 0.04 48.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -153.5931136 Eh change -0.3458885E-04 Eh gradient norm : 0.0019557 Eh/α predicted -0.2231654E-04 ( -35.48%) displ. norm : 0.2363023 α lambda -0.5766684E-04 maximum displ.: 0.0987592 α in ANC's #8, #20, #10, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -155.6882658 -0.155688E+03 0.384E-02 0.05 0.0 T 2 -155.6862727 0.199319E-02 0.103E-01 0.01 1.0 T 3 -155.6879454 -0.167272E-02 0.472E-02 0.06 1.0 T 4 -155.6882673 -0.321907E-03 0.393E-02 0.04 1.0 T 5 -155.6882884 -0.211478E-04 0.964E-03 0.04 1.0 T 6 -155.6882973 -0.888452E-05 0.385E-03 0.04 2.6 T 7 -155.6882985 -0.120794E-05 0.152E-03 0.04 6.6 T 8 -155.6882988 -0.244155E-06 0.772E-04 0.04 13.0 T 9 -155.6882988 -0.238905E-07 0.383E-04 0.04 26.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -153.5931583 Eh change -0.4468071E-04 Eh gradient norm : 0.0027321 Eh/α predicted -0.2955012E-04 ( -33.86%) displ. norm : 0.0917023 α lambda -0.2395054E-04 maximum displ.: 0.0388562 α in ANC's #8, #20, #10, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -155.6885098 -0.155689E+03 0.136E-02 0.04 0.0 T 2 -155.6883943 0.115495E-03 0.271E-02 0.03 1.0 T 3 -155.6883926 0.168391E-05 0.256E-02 0.05 1.0 T 4 -155.6885091 -0.116458E-03 0.972E-03 0.04 1.0 T 5 -155.6885121 -0.307988E-05 0.466E-03 0.04 2.1 T 6 -155.6885122 -0.980264E-07 0.845E-04 0.04 11.8 T 7 -155.6885122 -0.113073E-08 0.403E-04 0.04 24.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.066 sec * total energy : -153.5931806 Eh change -0.2226393E-04 Eh gradient norm : 0.0023690 Eh/α predicted -0.1207792E-04 ( -45.75%) displ. norm : 0.4061765 α lambda -0.1060287E-03 maximum displ.: 0.1730218 α in ANC's #8, #2, #20, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -155.6889893 -0.155689E+03 0.588E-02 0.05 0.0 T 2 -155.6854312 0.355810E-02 0.145E-01 0.00 1.0 T 3 -155.6874273 -0.199611E-02 0.974E-02 0.08 1.0 T 4 -155.6890341 -0.160681E-02 0.363E-02 0.04 1.0 T 5 -155.6890426 -0.843390E-05 0.224E-02 0.04 1.0 T 6 -155.6890464 -0.383906E-05 0.487E-03 0.04 2.1 T 7 -155.6890479 -0.153140E-05 0.250E-03 0.04 4.0 T 8 -155.6890487 -0.738055E-06 0.119E-03 0.04 8.4 T 9 -155.6890487 -0.568289E-07 0.478E-04 0.04 20.9 T 10 -155.6890487 -0.218585E-07 0.267E-04 0.04 37.4 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.066 sec * total energy : -153.5932607 Eh change -0.8008444E-04 Eh gradient norm : 0.0011728 Eh/α predicted -0.6176170E-04 ( -22.88%) displ. norm : 0.6612500 α lambda -0.7513238E-04 maximum displ.: 0.2807605 α in ANC's #8, #2, #10, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -155.6872896 -0.155687E+03 0.888E-02 0.05 0.0 T 2 -155.6823688 0.492071E-02 0.178E-01 0.01 1.0 T 3 -155.6838083 -0.143949E-02 0.144E-01 0.10 1.0 T 4 -155.6873401 -0.353179E-02 0.571E-02 0.04 1.0 T 5 -155.6873238 0.162770E-04 0.358E-02 0.05 1.0 T 6 -155.6873549 -0.310721E-04 0.116E-02 0.05 1.0 T 7 -155.6873740 -0.191084E-04 0.437E-03 0.05 2.3 T 8 -155.6873767 -0.263689E-05 0.175E-03 0.04 5.7 T 9 -155.6873765 0.131686E-06 0.135E-03 0.04 7.4 T 10 -155.6873769 -0.317266E-06 0.312E-04 0.04 32.0 T 11 -155.6873769 -0.408332E-08 0.197E-04 0.04 50.8 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.066 sec * total energy : -153.5933325 Eh change -0.7179070E-04 Eh gradient norm : 0.0026597 Eh/α predicted -0.4487048E-04 ( -37.50%) displ. norm : 0.2121348 α lambda -0.5654078E-04 maximum displ.: 0.0894331 α in ANC's #2, #8, #9, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -155.6893633 -0.155689E+03 0.273E-02 0.05 0.0 T 2 -155.6883996 0.963740E-03 0.753E-02 0.02 1.0 T 3 -155.6890475 -0.647885E-03 0.443E-02 0.06 1.0 T 4 -155.6893751 -0.327665E-03 0.149E-02 0.04 1.0 T 5 -155.6893783 -0.320745E-05 0.880E-03 0.04 1.1 T 6 -155.6893789 -0.572023E-06 0.176E-03 0.04 5.7 T 7 -155.6893793 -0.345986E-06 0.589E-04 0.04 17.0 T 8 -155.6893793 -0.145734E-07 0.437E-04 0.04 22.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.067 sec * total energy : -153.5933755 Eh change -0.4305625E-04 Eh gradient norm : 0.0018739 Eh/α predicted -0.2954301E-04 ( -31.39%) displ. norm : 0.4654519 α lambda -0.5948956E-04 maximum displ.: 0.1971973 α in ANC's #2, #8, #9, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -155.6904683 -0.155690E+03 0.563E-02 0.05 0.0 T 2 -155.6877630 0.270537E-02 0.127E-01 0.01 1.0 T 3 -155.6892298 -0.146683E-02 0.869E-02 0.08 1.0 T 4 -155.6904935 -0.126371E-02 0.373E-02 0.04 1.0 T 5 -155.6904961 -0.257185E-05 0.181E-02 0.05 1.0 T 6 -155.6905042 -0.807720E-05 0.685E-03 0.05 1.5 T 7 -155.6905117 -0.753604E-05 0.192E-03 0.04 5.2 T 8 -155.6905122 -0.464363E-06 0.828E-04 0.04 12.1 T 9 -155.6905121 0.186712E-07 0.673E-04 0.04 14.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.067 sec * total energy : -153.5934435 Eh change -0.6800876E-04 Eh gradient norm : 0.0014807 Eh/α predicted -0.3260932E-04 ( -52.05%) displ. norm : 0.3702300 α lambda -0.4319007E-04 maximum displ.: 0.1710687 α in ANC's #2, #9, #8, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -155.6902225 -0.155690E+03 0.408E-02 0.05 0.0 T 2 -155.6895507 0.671798E-03 0.668E-02 0.03 1.0 T 3 -155.6892891 0.261589E-03 0.724E-02 0.07 1.0 T 4 -155.6902036 -0.914435E-03 0.308E-02 0.04 1.0 T 5 -155.6902250 -0.214105E-04 0.109E-02 0.05 1.0 T 6 -155.6902312 -0.621896E-05 0.523E-03 0.05 1.9 T 7 -155.6902358 -0.454510E-05 0.136E-03 0.04 7.3 T 8 -155.6902360 -0.201560E-06 0.756E-04 0.04 13.2 T 9 -155.6902359 0.436617E-08 0.556E-04 0.04 18.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -153.5934935 Eh change -0.5001405E-04 Eh gradient norm : 0.0013196 Eh/α predicted -0.2291271E-04 ( -54.19%) displ. norm : 0.3049270 α lambda -0.3875099E-04 maximum displ.: 0.1535401 α in ANC's #2, #9, #8, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -155.6911487 -0.155691E+03 0.332E-02 0.05 0.0 T 2 -155.6900159 0.113282E-02 0.798E-02 0.02 1.0 T 3 -155.6909531 -0.937193E-03 0.374E-02 0.06 1.0 T 4 -155.6911576 -0.204514E-03 0.239E-02 0.04 1.0 T 5 -155.6911621 -0.446230E-05 0.766E-03 0.05 1.3 T 6 -155.6911664 -0.438942E-05 0.366E-03 0.05 2.7 T 7 -155.6911683 -0.183364E-05 0.962E-04 0.04 10.4 T 8 -155.6911684 -0.706729E-07 0.468E-04 0.04 21.3 T 9 -155.6911684 -0.276250E-08 0.355E-04 0.04 28.1 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -153.5935369 Eh change -0.4339197E-04 Eh gradient norm : 0.0015901 Eh/α predicted -0.2017695E-04 ( -53.50%) displ. norm : 0.3705098 α lambda -0.3711834E-04 maximum displ.: 0.1810115 α in ANC's #2, #9, #8, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -155.6892651 -0.155689E+03 0.385E-02 0.05 0.0 T 2 -155.6870189 0.224617E-02 0.111E-01 0.01 1.0 T 3 -155.6890898 -0.207091E-02 0.392E-02 0.06 1.0 T 4 -155.6892920 -0.202147E-03 0.296E-02 0.04 1.0 T 5 -155.6892931 -0.113194E-05 0.114E-02 0.05 1.0 T 6 -155.6892982 -0.511019E-05 0.450E-03 0.05 2.2 T 7 -155.6893013 -0.303332E-05 0.118E-03 0.04 8.5 T 8 -155.6893014 -0.131279E-06 0.570E-04 0.04 17.5 T 9 -155.6893014 -0.717932E-09 0.367E-04 0.04 27.2 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -153.5935752 Eh change -0.3829117E-04 Eh gradient norm : 0.0014970 Eh/α predicted -0.1969265E-04 ( -48.57%) displ. norm : 0.2720525 α lambda -0.3661068E-04 maximum displ.: 0.1427256 α in ANC's #2, #9, #1, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -155.6908116 -0.155691E+03 0.275E-02 0.05 0.0 T 2 -155.6896985 0.111315E-02 0.780E-02 0.02 1.0 T 3 -155.6907688 -0.107034E-02 0.228E-02 0.05 1.0 T 4 -155.6908185 -0.496540E-04 0.178E-02 0.04 1.0 T 5 -155.6908250 -0.648279E-05 0.690E-03 0.05 1.4 T 6 -155.6908301 -0.513262E-05 0.314E-03 0.05 3.2 T 7 -155.6908312 -0.111103E-05 0.740E-04 0.04 13.5 T 8 -155.6908312 -0.195702E-07 0.436E-04 0.04 22.9 T 9 -155.6908312 -0.203690E-08 0.262E-04 0.04 38.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -153.5936087 Eh change -0.3343685E-04 Eh gradient norm : 0.0018728 Eh/α predicted -0.1890816E-04 ( -43.45%) displ. norm : 0.2111092 α lambda -0.2373737E-04 maximum displ.: 0.1123817 α in ANC's #2, #9, #1, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -155.6905650 -0.155691E+03 0.220E-02 0.05 0.0 T 2 -155.6896243 0.940720E-03 0.711E-02 0.02 1.0 T 3 -155.6905431 -0.918818E-03 0.181E-02 0.05 1.0 T 4 -155.6905746 -0.314779E-04 0.157E-02 0.04 1.0 T 5 -155.6905792 -0.465089E-05 0.804E-03 0.05 1.2 T 6 -155.6905801 -0.858992E-06 0.221E-03 0.04 4.5 T 7 -155.6905808 -0.696687E-06 0.633E-04 0.04 15.8 T 8 -155.6905808 -0.906488E-08 0.351E-04 0.04 28.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.067 sec * total energy : -153.5936336 Eh change -0.2496277E-04 Eh gradient norm : 0.0011508 Eh/α predicted -0.1210691E-04 ( -51.50%) displ. norm : 0.1732796 α lambda -0.1792492E-04 maximum displ.: 0.0941520 α in ANC's #2, #9, #1, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -155.6907019 -0.155691E+03 0.163E-02 0.05 0.0 T 2 -155.6901051 0.596825E-03 0.564E-02 0.03 1.0 T 3 -155.6907027 -0.597561E-03 0.108E-02 0.05 1.0 T 4 -155.6907096 -0.696902E-05 0.901E-03 0.04 1.1 T 5 -155.6907109 -0.127582E-05 0.367E-03 0.05 2.7 T 6 -155.6907116 -0.697940E-06 0.132E-03 0.04 7.6 T 7 -155.6907118 -0.209183E-06 0.376E-04 0.04 26.6 T 8 -155.6907118 -0.355053E-08 0.220E-04 0.04 45.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -153.5936541 Eh change -0.2044833E-04 Eh gradient norm : 0.0007965 Eh/α predicted -0.9082772E-05 ( -55.58%) displ. norm : 0.1520777 α lambda -0.1549567E-04 maximum displ.: 0.0811833 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -155.6907506 -0.155691E+03 0.142E-02 0.05 0.0 T 2 -155.6906435 0.107096E-03 0.254E-02 0.04 1.0 T 3 -155.6906787 -0.351471E-04 0.207E-02 0.05 1.0 T 4 -155.6907505 -0.718235E-04 0.105E-02 0.04 1.0 T 5 -155.6907521 -0.166046E-05 0.249E-03 0.04 4.0 T 6 -155.6907528 -0.614291E-06 0.115E-03 0.04 8.7 T 7 -155.6907528 -0.706594E-07 0.434E-04 0.04 23.0 T 8 -155.6907528 -0.178295E-07 0.214E-04 0.04 46.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.067 sec * total energy : -153.5936711 Eh change -0.1701361E-04 Eh gradient norm : 0.0007515 Eh/α predicted -0.7829228E-05 ( -53.98%) displ. norm : 0.1274981 α lambda -0.1121114E-04 maximum displ.: 0.0671866 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -155.6908938 -0.155691E+03 0.119E-02 0.04 0.0 T 2 -155.6908869 0.690337E-05 0.131E-02 0.04 1.0 T 3 -155.6908433 0.436658E-04 0.172E-02 0.05 1.0 T 4 -155.6908299 0.133774E-04 0.195E-02 0.04 1.0 T 5 -155.6908937 -0.638253E-04 0.456E-03 0.04 2.2 T 6 -155.6908944 -0.703303E-06 0.105E-03 0.04 9.5 T 7 -155.6908944 -0.237230E-07 0.405E-04 0.04 24.7 T 8 -155.6908944 -0.124774E-07 0.245E-04 0.04 40.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.066 sec * total energy : -153.5936835 Eh change -0.1245696E-04 Eh gradient norm : 0.0007629 Eh/α predicted -0.5648442E-05 ( -54.66%) displ. norm : 0.1191235 α lambda -0.1006272E-04 maximum displ.: 0.0636236 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -155.6907929 -0.155691E+03 0.119E-02 0.04 0.0 T 2 -155.6907767 0.162711E-04 0.160E-02 0.05 1.0 T 3 -155.6907103 0.663765E-04 0.214E-02 0.04 1.0 T 4 -155.6907800 -0.697059E-04 0.103E-02 0.05 1.0 T 5 -155.6907935 -0.134986E-04 0.470E-03 0.04 2.1 T 6 -155.6907937 -0.245197E-06 0.882E-04 0.04 11.3 T 7 -155.6907937 -0.271487E-08 0.371E-04 0.04 27.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.067 sec * total energy : -153.5936950 Eh change -0.1143841E-04 Eh gradient norm : 0.0006626 Eh/α predicted -0.5067788E-05 ( -55.69%) displ. norm : 0.1195781 α lambda -0.1013849E-04 maximum displ.: 0.0656934 α in ANC's #1, #2, #13, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -155.6907170 -0.155691E+03 0.135E-02 0.04 0.0 T 2 -155.6907061 0.109679E-04 0.176E-02 0.05 1.0 T 3 -155.6906586 0.475110E-04 0.186E-02 0.04 1.0 T 4 -155.6906834 -0.248680E-04 0.145E-02 0.05 1.0 T 5 -155.6907173 -0.338573E-04 0.540E-03 0.04 1.9 T 6 -155.6907178 -0.552917E-06 0.101E-03 0.04 9.9 T 7 -155.6907178 -0.657951E-08 0.376E-04 0.04 26.6 T 8 -155.6907178 -0.624243E-08 0.254E-04 0.04 39.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.066 sec * total energy : -153.5937067 Eh change -0.1172632E-04 Eh gradient norm : 0.0006240 Eh/α predicted -0.5106363E-05 ( -56.45%) displ. norm : 0.1280434 α lambda -0.9989555E-05 maximum displ.: 0.0724682 α in ANC's #1, #2, #13, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -155.6908007 -0.155691E+03 0.152E-02 0.04 0.0 T 2 -155.6907930 0.769034E-05 0.189E-02 0.05 1.0 T 3 -155.6907586 0.343749E-04 0.166E-02 0.04 1.0 T 4 -155.6907211 0.375195E-04 0.211E-02 0.05 1.0 T 5 -155.6908009 -0.798409E-04 0.552E-03 0.04 1.8 T 6 -155.6908016 -0.649757E-06 0.105E-03 0.04 9.5 T 7 -155.6908016 -0.501024E-08 0.391E-04 0.04 25.6 T 8 -155.6908016 -0.770319E-08 0.280E-04 0.04 35.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -153.5937182 Eh change -0.1143805E-04 Eh gradient norm : 0.0006598 Eh/α predicted -0.5035597E-05 ( -55.98%) displ. norm : 0.1229523 α lambda -0.8616403E-05 maximum displ.: 0.0717739 α in ANC's #2, #1, #13, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -155.6906936 -0.155691E+03 0.145E-02 0.05 0.0 T 2 -155.6906596 0.340237E-04 0.206E-02 0.04 1.0 T 3 -155.6905680 0.915743E-04 0.259E-02 0.05 1.0 T 4 -155.6906675 -0.994696E-04 0.139E-02 0.04 1.0 T 5 -155.6906947 -0.271788E-04 0.206E-03 0.04 4.9 T 6 -155.6906949 -0.203687E-06 0.699E-04 0.04 14.3 T 7 -155.6906949 -0.160674E-07 0.316E-04 0.04 31.6 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.066 sec * total energy : -153.5937281 Eh change -0.9995674E-05 Eh gradient norm : 0.0006946 Eh/α predicted -0.4341006E-05 ( -56.57%) displ. norm : 0.1195716 α lambda -0.8100881E-05 maximum displ.: 0.0722131 α in ANC's #2, #1, #12, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -155.6907087 -0.155691E+03 0.136E-02 0.05 0.0 T 2 -155.6905734 0.135350E-03 0.300E-02 0.04 1.0 T 3 -155.6906114 -0.379841E-04 0.237E-02 0.05 1.0 T 4 -155.6907046 -0.932800E-04 0.916E-03 0.04 1.1 T 5 -155.6907114 -0.670175E-05 0.204E-03 0.04 4.9 T 6 -155.6907117 -0.323263E-06 0.786E-04 0.04 12.7 T 7 -155.6907117 -0.625559E-07 0.278E-04 0.04 35.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.067 sec * total energy : -153.5937379 Eh change -0.9730793E-05 Eh gradient norm : 0.0006081 Eh/α predicted -0.4079447E-05 ( -58.08%) displ. norm : 0.1281438 α lambda -0.8556478E-05 maximum displ.: 0.0796446 α in ANC's #2, #1, #12, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -155.6906480 -0.155691E+03 0.142E-02 0.05 0.0 T 2 -155.6904675 0.180446E-03 0.332E-02 0.03 1.0 T 3 -155.6905691 -0.101533E-03 0.219E-02 0.05 1.0 T 4 -155.6906451 -0.760061E-04 0.977E-03 0.04 1.0 T 5 -155.6906511 -0.607871E-05 0.432E-03 0.04 2.3 T 6 -155.6906518 -0.609903E-06 0.574E-04 0.04 17.4 T 7 -155.6906518 -0.472016E-08 0.389E-04 0.04 25.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.066 sec * total energy : -153.5937483 Eh change -0.1037955E-04 Eh gradient norm : 0.0005112 Eh/α predicted -0.4312144E-05 ( -58.46%) displ. norm : 0.1395432 α lambda -0.8819999E-05 maximum displ.: 0.0878546 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -155.6905621 -0.155691E+03 0.156E-02 0.05 0.0 T 2 -155.6903900 0.172089E-03 0.324E-02 0.03 1.0 T 3 -155.6904733 -0.832361E-04 0.231E-02 0.05 1.0 T 4 -155.6905566 -0.833671E-04 0.120E-02 0.04 1.0 T 5 -155.6905652 -0.857263E-05 0.356E-03 0.04 2.8 T 6 -155.6905657 -0.491266E-06 0.570E-04 0.04 17.5 T 7 -155.6905657 0.702585E-10 0.372E-04 0.04 26.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.066 sec * total energy : -153.5937591 Eh change -0.1087271E-04 Eh gradient norm : 0.0005948 Eh/α predicted -0.4452452E-05 ( -59.05%) displ. norm : 0.1572734 α lambda -0.9666501E-05 maximum displ.: 0.1004440 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -155.6905441 -0.155691E+03 0.179E-02 0.05 0.0 T 2 -155.6904581 0.859936E-04 0.248E-02 0.04 1.0 T 3 -155.6903342 0.123851E-03 0.338E-02 0.06 1.0 T 4 -155.6905305 -0.196282E-03 0.155E-02 0.04 1.0 T 5 -155.6905458 -0.153110E-04 0.331E-03 0.04 3.0 T 6 -155.6905460 -0.227966E-06 0.791E-04 0.04 12.6 T 7 -155.6905461 -0.279934E-07 0.445E-04 0.04 22.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.066 sec * total energy : -153.5937712 Eh change -0.1208018E-04 Eh gradient norm : 0.0007144 Eh/α predicted -0.4890952E-05 ( -59.51%) displ. norm : 0.1826395 α lambda -0.1107488E-04 maximum displ.: 0.1173496 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -155.6904485 -0.155690E+03 0.214E-02 0.05 0.0 T 2 -155.6904000 0.484245E-04 0.214E-02 0.04 1.0 T 3 -155.6899821 0.417961E-03 0.496E-02 0.06 1.0 T 4 -155.6904258 -0.443683E-03 0.186E-02 0.04 1.0 T 5 -155.6904494 -0.236725E-04 0.303E-03 0.05 3.3 T 6 -155.6904497 -0.291608E-06 0.128E-03 0.05 7.8 T 7 -155.6904498 -0.112108E-06 0.565E-04 0.05 17.7 T 8 -155.6904499 -0.339329E-07 0.269E-04 0.04 37.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.067 sec * total energy : -153.5937854 Eh change -0.1415057E-04 Eh gradient norm : 0.0007245 Eh/α predicted -0.5621213E-05 ( -60.28%) displ. norm : 0.2322117 α lambda -0.1396084E-04 maximum displ.: 0.1506268 α in ANC's #2, #1, #7, ... * RMSD in coord.: 0.4553029 α energy gain -0.8235530E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0065166576534874E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010158 0.010298 0.010477 0.010556 0.010641 0.010694 0.010902 0.011031 0.011095 0.011302 0.011564 Highest eigenvalues 2.141739 2.154538 2.157982 2.212753 2.213592 2.218314 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -155.6904822 -0.155690E+03 0.266E-02 0.04 0.0 T 2 -155.6904717 0.104509E-04 0.185E-02 0.05 1.0 T 3 -155.6898025 0.669267E-03 0.617E-02 0.03 1.0 T 4 -155.6903354 -0.532908E-03 0.312E-02 0.05 1.0 T 5 -155.6904829 -0.147463E-03 0.258E-03 0.05 3.9 T 6 -155.6904831 -0.282051E-06 0.128E-03 0.05 7.8 T 7 -155.6904833 -0.140163E-06 0.729E-04 0.05 13.7 T 8 -155.6904833 -0.465319E-07 0.267E-04 0.04 37.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -153.5938035 Eh change -0.1812389E-04 Eh gradient norm : 0.0009186 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0275168 α lambda -0.5888813E-05 maximum displ.: 0.0128984 α in ANC's #2, #21, #15, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -155.6906789 -0.155691E+03 0.404E-03 0.04 0.0 T 2 -155.6906787 0.176908E-06 0.305E-03 0.04 3.3 T 3 -155.6906731 0.561142E-05 0.603E-03 0.05 1.7 T 4 -155.6906676 0.552213E-05 0.804E-03 0.04 1.2 T 5 -155.6906789 -0.113389E-04 0.522E-04 0.04 19.1 T 6 -155.6906789 -0.187924E-07 0.260E-04 0.04 38.5 T 7 -155.6906790 -0.395346E-08 0.963E-05 0.04 103.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.066 sec * total energy : -153.5938106 Eh change -0.7146993E-05 Eh gradient norm : 0.0003326 Eh/α predicted -0.2952874E-05 ( -58.68%) displ. norm : 0.1043281 α lambda -0.1550546E-04 maximum displ.: 0.0485614 α in ANC's #2, #21, #3, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -155.6909401 -0.155691E+03 0.153E-02 0.05 0.0 T 2 -155.6908079 0.132294E-03 0.284E-02 0.04 1.0 T 3 -155.6908463 -0.384889E-04 0.235E-02 0.05 1.0 T 4 -155.6909393 -0.929408E-04 0.107E-02 0.04 1.0 T 5 -155.6909422 -0.289505E-05 0.286E-03 0.05 3.5 T 6 -155.6909430 -0.793276E-06 0.103E-03 0.05 9.7 T 7 -155.6909430 -0.580975E-07 0.388E-04 0.05 25.8 T 8 -155.6909430 -0.938832E-08 0.223E-04 0.05 44.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.067 sec * total energy : -153.5938149 Eh change -0.4246651E-05 Eh gradient norm : 0.0018885 Eh/α predicted -0.7792487E-05 ( 83.50%) displ. norm : 0.1146475 α lambda -0.2425948E-04 maximum displ.: 0.0555939 α in ANC's #2, #15, #3, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -155.6908923 -0.155691E+03 0.168E-02 0.04 0.0 T 2 -155.6908309 0.613125E-04 0.227E-02 0.05 1.0 T 3 -155.6906525 0.178467E-03 0.363E-02 0.03 1.0 T 4 -155.6908739 -0.221454E-03 0.167E-02 0.05 1.0 T 5 -155.6908943 -0.203447E-04 0.354E-03 0.04 2.8 T 6 -155.6908945 -0.222909E-06 0.201E-03 0.05 5.0 T 7 -155.6908945 -0.319870E-07 0.533E-04 0.05 18.8 T 8 -155.6908945 -0.169904E-07 0.440E-04 0.04 22.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.066 sec * total energy : -153.5938224 Eh change -0.7561968E-05 Eh gradient norm : 0.0018369 Eh/α predicted -0.1220079E-04 ( 61.34%) displ. norm : 0.0377456 α lambda -0.1150990E-04 maximum displ.: 0.0148004 α in ANC's #21, #15, #13, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -155.6909712 -0.155691E+03 0.737E-03 0.04 0.0 T 2 -155.6909708 0.461365E-06 0.553E-03 0.04 1.8 T 3 -155.6909577 0.130315E-04 0.102E-02 0.05 1.0 T 4 -155.6909306 0.271484E-04 0.150E-02 0.04 1.0 T 5 -155.6909713 -0.406648E-04 0.168E-03 0.05 6.0 T 6 -155.6909714 -0.198122E-06 0.742E-04 0.04 13.5 T 7 -155.6909715 -0.643533E-08 0.185E-04 0.04 53.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.066 sec * total energy : -153.5938335 Eh change -0.1101599E-04 Eh gradient norm : 0.0006547 Eh/α predicted -0.5759316E-05 ( -47.72%) displ. norm : 0.0386243 α lambda -0.5602534E-05 maximum displ.: 0.0243792 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -155.6909045 -0.155691E+03 0.502E-03 0.05 0.0 T 2 -155.6908947 0.976660E-05 0.804E-03 0.04 1.2 T 3 -155.6908900 0.471030E-05 0.900E-03 0.05 1.1 T 4 -155.6909032 -0.131966E-04 0.462E-03 0.04 2.2 T 5 -155.6909048 -0.156970E-05 0.118E-03 0.05 8.4 T 6 -155.6909048 -0.345708E-07 0.418E-04 0.04 23.9 T 7 -155.6909048 -0.916856E-08 0.147E-04 0.04 68.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.066 sec * total energy : -153.5938401 Eh change -0.6636112E-05 Eh gradient norm : 0.0002637 Eh/α predicted -0.2815175E-05 ( -57.58%) displ. norm : 0.0913411 α lambda -0.7824707E-05 maximum displ.: 0.0568189 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -155.6907588 -0.155691E+03 0.969E-03 0.05 0.0 T 2 -155.6907389 0.199078E-04 0.126E-02 0.04 1.0 T 3 -155.6906934 0.455372E-04 0.189E-02 0.05 1.0 T 4 -155.6907492 -0.557980E-04 0.101E-02 0.04 1.0 T 5 -155.6907595 -0.103053E-04 0.256E-03 0.05 3.9 T 6 -155.6907596 -0.116679E-06 0.739E-04 0.05 13.5 T 7 -155.6907597 -0.305728E-07 0.308E-04 0.05 32.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.066 sec * total energy : -153.5938498 Eh change -0.9743206E-05 Eh gradient norm : 0.0006566 Eh/α predicted -0.3927554E-05 ( -59.69%) displ. norm : 0.1484085 α lambda -0.1037075E-04 maximum displ.: 0.0903057 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -155.6906678 -0.155691E+03 0.151E-02 0.05 0.0 T 2 -155.6906408 0.269943E-04 0.165E-02 0.04 1.0 T 3 -155.6904893 0.151520E-03 0.309E-02 0.06 1.0 T 4 -155.6906332 -0.143903E-03 0.173E-02 0.04 1.0 T 5 -155.6906686 -0.353786E-04 0.366E-03 0.05 2.7 T 6 -155.6906689 -0.319775E-06 0.114E-03 0.05 8.8 T 7 -155.6906690 -0.102644E-06 0.488E-04 0.05 20.5 T 8 -155.6906691 -0.230709E-07 0.268E-04 0.04 37.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.067 sec * total energy : -153.5938636 Eh change -0.1377112E-04 Eh gradient norm : 0.0008815 Eh/α predicted -0.5237135E-05 ( -61.97%) displ. norm : 0.2177526 α lambda -0.1439198E-04 maximum displ.: 0.1310305 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -155.6905434 -0.155691E+03 0.220E-02 0.04 0.0 T 2 -155.6905421 0.133715E-05 0.163E-02 0.04 1.0 T 3 -155.6905200 0.221025E-04 0.188E-02 0.05 1.0 T 4 -155.6901292 0.390748E-03 0.467E-02 0.03 1.0 T 5 -155.6905420 -0.412844E-03 0.539E-03 0.05 1.9 T 6 -155.6905445 -0.246062E-05 0.131E-03 0.05 7.7 T 7 -155.6905446 -0.711128E-07 0.609E-04 0.05 16.4 T 8 -155.6905446 -0.288456E-07 0.356E-04 0.04 28.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.066 sec * total energy : -153.5938828 Eh change -0.1918436E-04 Eh gradient norm : 0.0008061 Eh/α predicted -0.7350439E-05 ( -61.69%) displ. norm : 0.2742385 α lambda -0.1740965E-04 maximum displ.: 0.1663082 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -155.6905109 -0.155691E+03 0.280E-02 0.04 0.0 T 2 -155.6905101 0.807991E-06 0.205E-02 0.04 1.0 T 3 -155.6905072 0.290204E-05 0.195E-02 0.05 1.0 T 4 -155.6904719 0.353263E-04 0.152E-02 0.04 1.0 T 5 -155.6904990 -0.270929E-04 0.876E-03 0.05 1.1 T 6 -155.6905126 -0.135743E-04 0.131E-03 0.04 7.7 T 7 -155.6905126 -0.188171E-07 0.635E-04 0.05 15.7 T 8 -155.6905126 -0.239678E-07 0.360E-04 0.04 27.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -153.5939065 Eh change -0.2371419E-04 Eh gradient norm : 0.0006171 Eh/α predicted -0.8997791E-05 ( -62.06%) displ. norm : 0.3332128 α lambda -0.2141344E-04 maximum displ.: 0.2033022 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -155.6904620 -0.155690E+03 0.345E-02 0.04 0.0 T 2 -155.6904560 0.592014E-05 0.260E-02 0.05 1.0 T 3 -155.6902877 0.168379E-03 0.379E-02 0.03 1.0 T 4 -155.6895689 0.718799E-03 0.695E-02 0.07 1.0 T 5 -155.6904618 -0.892957E-03 0.455E-03 0.05 2.2 T 6 -155.6904637 -0.193037E-05 0.242E-03 0.05 4.1 T 7 -155.6904643 -0.551140E-06 0.111E-03 0.05 9.0 T 8 -155.6904644 -0.132048E-06 0.629E-04 0.04 15.9 T 9 -155.6904644 0.303277E-08 0.441E-04 0.04 22.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.067 sec * total energy : -153.5939352 Eh change -0.2865271E-04 Eh gradient norm : 0.0006256 Eh/α predicted -0.1124041E-04 ( -60.77%) displ. norm : 0.3450122 α lambda -0.2308760E-04 maximum displ.: 0.2125062 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -155.6905178 -0.155691E+03 0.365E-02 0.04 0.0 T 2 -155.6904522 0.656863E-04 0.332E-02 0.05 1.0 T 3 -155.6893777 0.107447E-02 0.800E-02 0.02 1.0 T 4 -155.6903536 -0.975884E-03 0.369E-02 0.05 1.0 T 5 -155.6905182 -0.164673E-03 0.595E-03 0.05 1.7 T 6 -155.6905207 -0.246255E-05 0.305E-03 0.05 3.3 T 7 -155.6905214 -0.679649E-06 0.144E-03 0.05 6.9 T 8 -155.6905217 -0.285703E-06 0.529E-04 0.04 18.9 T 9 -155.6905217 0.182790E-07 0.484E-04 0.04 20.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -153.5939660 Eh change -0.3086829E-04 Eh gradient norm : 0.0007139 Eh/α predicted -0.1215559E-04 ( -60.62%) displ. norm : 0.3551147 α lambda -0.2533073E-04 maximum displ.: 0.2204721 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -155.6907246 -0.155691E+03 0.380E-02 0.04 0.0 T 2 -155.6906887 0.359665E-04 0.332E-02 0.05 1.0 T 3 -155.6900391 0.649554E-03 0.642E-02 0.03 1.0 T 4 -155.6903515 -0.312389E-03 0.492E-02 0.06 1.0 T 5 -155.6907259 -0.374350E-03 0.757E-03 0.05 1.3 T 6 -155.6907273 -0.149585E-05 0.326E-03 0.05 3.1 T 7 -155.6907280 -0.657371E-06 0.143E-03 0.05 7.0 T 8 -155.6907283 -0.291993E-06 0.493E-04 0.04 20.3 T 9 -155.6907283 0.171892E-07 0.466E-04 0.04 21.4 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -153.5939993 Eh change -0.3323080E-04 Eh gradient norm : 0.0007168 Eh/α predicted -0.1337671E-04 ( -59.75%) displ. norm : 0.3929361 α lambda -0.2857825E-04 maximum displ.: 0.2448739 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -155.6906937 -0.155691E+03 0.427E-02 0.04 0.0 T 2 -155.6906869 0.677806E-05 0.368E-02 0.05 1.0 T 3 -155.6905780 0.108950E-03 0.362E-02 0.04 1.0 T 4 -155.6892554 0.132253E-02 0.881E-02 0.08 1.0 T 5 -155.6906968 -0.144141E-02 0.816E-03 0.04 1.2 T 6 -155.6906971 -0.255594E-06 0.353E-03 0.05 2.8 T 7 -155.6906978 -0.673357E-06 0.136E-03 0.04 7.4 T 8 -155.6906980 -0.233406E-06 0.547E-04 0.04 18.3 T 9 -155.6906980 0.384398E-08 0.466E-04 0.04 21.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.067 sec * total energy : -153.5940354 Eh change -0.3615539E-04 Eh gradient norm : 0.0006821 Eh/α predicted -0.1527174E-04 ( -57.76%) displ. norm : 0.3843944 α lambda -0.2668473E-04 maximum displ.: 0.2404512 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -155.6908271 -0.155691E+03 0.417E-02 0.04 0.0 T 2 -155.6908226 0.444905E-05 0.372E-02 0.05 1.0 T 3 -155.6907799 0.427559E-04 0.299E-02 0.04 1.0 T 4 -155.6895232 0.125663E-02 0.837E-02 0.08 1.0 T 5 -155.6908268 -0.130360E-02 0.972E-03 0.04 1.0 T 6 -155.6908316 -0.477110E-05 0.323E-03 0.04 3.1 T 7 -155.6908319 -0.324409E-06 0.116E-03 0.04 8.6 T 8 -155.6908321 -0.158110E-06 0.493E-04 0.04 20.3 T 9 -155.6908321 0.505545E-08 0.407E-04 0.04 24.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -153.5940685 Eh change -0.3312239E-04 Eh gradient norm : 0.0006150 Eh/α predicted -0.1422349E-04 ( -57.06%) displ. norm : 0.3676998 α lambda -0.2410531E-04 maximum displ.: 0.2294447 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -155.6908832 -0.155691E+03 0.396E-02 0.04 0.0 T 2 -155.6908599 0.232584E-04 0.380E-02 0.04 1.0 T 3 -155.6906494 0.210510E-03 0.408E-02 0.06 1.0 T 4 -155.6895233 0.112607E-02 0.873E-02 0.02 1.0 T 5 -155.6908836 -0.136027E-02 0.932E-03 0.05 1.1 T 6 -155.6908881 -0.449388E-05 0.336E-03 0.05 3.0 T 7 -155.6908884 -0.347139E-06 0.146E-03 0.04 6.8 T 8 -155.6908887 -0.301394E-06 0.474E-04 0.04 21.1 T 9 -155.6908887 0.269861E-08 0.407E-04 0.04 24.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -153.5940982 Eh change -0.2965704E-04 Eh gradient norm : 0.0005799 Eh/α predicted -0.1278254E-04 ( -56.90%) displ. norm : 0.4069085 α lambda -0.2571390E-04 maximum displ.: 0.2512911 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -155.6907484 -0.155691E+03 0.432E-02 0.04 0.0 T 2 -155.6907240 0.244048E-04 0.411E-02 0.04 1.0 T 3 -155.6905174 0.206546E-03 0.419E-02 0.06 1.0 T 4 -155.6889032 0.161421E-02 0.101E-01 0.01 1.0 T 5 -155.6907493 -0.184612E-02 0.102E-02 0.05 1.0 T 6 -155.6907552 -0.581641E-05 0.372E-03 0.05 2.7 T 7 -155.6907556 -0.427772E-06 0.166E-03 0.04 6.0 T 8 -155.6907560 -0.368538E-06 0.563E-04 0.04 17.8 T 9 -155.6907560 -0.832301E-08 0.411E-04 0.04 24.3 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -153.5941300 Eh change -0.3176094E-04 Eh gradient norm : 0.0006467 Eh/α predicted -0.1380485E-04 ( -56.54%) displ. norm : 0.5026470 α lambda -0.2864325E-04 maximum displ.: 0.3080108 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -155.6900993 -0.155690E+03 0.527E-02 0.05 0.0 T 2 -155.6900489 0.504396E-04 0.507E-02 0.04 1.0 T 3 -155.6896286 0.420323E-03 0.571E-02 0.06 1.0 T 4 -155.6877219 0.190669E-02 0.116E-01 0.01 1.0 T 5 -155.6900984 -0.237651E-02 0.129E-02 0.05 1.0 T 6 -155.6901089 -0.105310E-04 0.511E-03 0.05 2.0 T 7 -155.6901101 -0.114167E-05 0.250E-03 0.05 4.0 T 8 -155.6901110 -0.918445E-06 0.705E-04 0.04 14.2 T 9 -155.6901110 -0.181527E-08 0.558E-04 0.04 17.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.066 sec * total energy : -153.5941636 Eh change -0.3365404E-04 Eh gradient norm : 0.0008393 Eh/α predicted -0.1593528E-04 ( -52.65%) displ. norm : 0.3451913 α lambda -0.1935574E-04 maximum displ.: 0.2091255 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -155.6904916 -0.155690E+03 0.349E-02 0.05 0.0 T 2 -155.6903863 0.105329E-03 0.400E-02 0.04 1.0 T 3 -155.6898999 0.486379E-03 0.578E-02 0.06 1.0 T 4 -155.6901417 -0.241838E-03 0.492E-02 0.03 1.0 T 5 -155.6904943 -0.352572E-03 0.791E-03 0.05 1.3 T 6 -155.6904976 -0.330499E-05 0.326E-03 0.05 3.1 T 7 -155.6904981 -0.449657E-06 0.156E-03 0.04 6.4 T 8 -155.6904984 -0.334135E-06 0.513E-04 0.04 19.5 T 9 -155.6904984 -0.142137E-08 0.348E-04 0.04 28.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.067 sec * total energy : -153.5941856 Eh change -0.2201070E-04 Eh gradient norm : 0.0007005 Eh/α predicted -0.1019420E-04 ( -53.69%) displ. norm : 0.2029267 α lambda -0.1524180E-04 maximum displ.: 0.1145466 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -155.6911886 -0.155691E+03 0.207E-02 0.04 0.0 T 2 -155.6911790 0.956027E-05 0.189E-02 0.04 1.0 T 3 -155.6910629 0.116079E-03 0.280E-02 0.05 1.0 T 4 -155.6908731 0.189841E-03 0.434E-02 0.03 1.0 T 5 -155.6911893 -0.316187E-03 0.423E-03 0.04 2.4 T 6 -155.6911900 -0.719478E-06 0.154E-03 0.04 6.5 T 7 -155.6911900 -0.413990E-07 0.723E-04 0.04 13.8 T 8 -155.6911901 -0.581240E-07 0.338E-04 0.04 29.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -153.5942039 Eh change -0.1827102E-04 Eh gradient norm : 0.0006853 Eh/α predicted -0.7762681E-05 ( -57.51%) displ. norm : 0.1932074 α lambda -0.1881029E-04 maximum displ.: 0.0931786 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -155.6914224 -0.155691E+03 0.213E-02 0.05 0.0 T 2 -155.6913171 0.105321E-03 0.294E-02 0.04 1.0 T 3 -155.6912382 0.788870E-04 0.323E-02 0.06 1.0 T 4 -155.6913776 -0.139403E-03 0.236E-02 0.04 1.0 T 5 -155.6914242 -0.466377E-04 0.355E-03 0.04 2.8 T 6 -155.6914248 -0.560653E-06 0.152E-03 0.04 6.6 T 7 -155.6914249 -0.973594E-07 0.795E-04 0.04 12.6 T 8 -155.6914250 -0.648931E-07 0.377E-04 0.04 26.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.067 sec * total energy : -153.5942245 Eh change -0.2064155E-04 Eh gradient norm : 0.0008448 Eh/α predicted -0.9563643E-05 ( -53.67%) displ. norm : 0.1702398 α lambda -0.1397953E-04 maximum displ.: 0.0811623 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -155.6910987 -0.155691E+03 0.214E-02 0.04 0.0 T 2 -155.6910986 0.158538E-06 0.146E-02 0.04 1.0 T 3 -155.6910893 0.931686E-05 0.203E-02 0.04 1.0 T 4 -155.6909971 0.922147E-04 0.235E-02 0.05 1.0 T 5 -155.6910946 -0.975785E-04 0.580E-03 0.04 1.7 T 6 -155.6910993 -0.470782E-05 0.113E-03 0.04 8.9 T 7 -155.6910994 -0.486177E-07 0.669E-04 0.04 14.9 T 8 -155.6910994 -0.287006E-07 0.294E-04 0.04 34.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -153.5942374 Eh change -0.1291590E-04 Eh gradient norm : 0.0008289 Eh/α predicted -0.7084803E-05 ( -45.15%) displ. norm : 0.0887726 α lambda -0.6939446E-05 maximum displ.: 0.0418845 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -155.6913038 -0.155691E+03 0.128E-02 0.04 0.0 T 2 -155.6913036 0.174242E-06 0.883E-03 0.04 1.1 T 3 -155.6912922 0.114555E-04 0.152E-02 0.05 1.0 T 4 -155.6912416 0.505689E-04 0.188E-02 0.04 1.0 T 5 -155.6913020 -0.603572E-04 0.379E-03 0.05 2.6 T 6 -155.6913041 -0.210382E-05 0.693E-04 0.04 14.4 T 7 -155.6913041 -0.121601E-07 0.379E-04 0.04 26.4 T 8 -155.6913041 -0.453454E-08 0.278E-04 0.04 35.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.066 sec * total energy : -153.5942444 Eh change -0.6976236E-05 Eh gradient norm : 0.0005893 Eh/α predicted -0.3484077E-05 ( -50.06%) displ. norm : 0.0806155 α lambda -0.6604781E-05 maximum displ.: 0.0378747 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -155.6912378 -0.155691E+03 0.125E-02 0.04 0.0 T 2 -155.6912363 0.144304E-05 0.976E-03 0.04 1.0 T 3 -155.6911890 0.473679E-04 0.197E-02 0.05 1.0 T 4 -155.6911212 0.678124E-04 0.265E-02 0.04 1.0 T 5 -155.6912374 -0.116250E-03 0.291E-03 0.04 3.4 T 6 -155.6912381 -0.726724E-06 0.744E-04 0.04 13.4 T 7 -155.6912382 -0.161666E-07 0.297E-04 0.04 33.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.066 sec * total energy : -153.5942520 Eh change -0.7557199E-05 Eh gradient norm : 0.0005846 Eh/α predicted -0.3314930E-05 ( -56.14%) displ. norm : 0.0998884 α lambda -0.7564209E-05 maximum displ.: 0.0490263 α in ANC's #1, #5, #10, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -155.6910897 -0.155691E+03 0.157E-02 0.04 0.0 T 2 -155.6910849 0.476278E-05 0.129E-02 0.05 1.0 T 3 -155.6909769 0.107987E-03 0.284E-02 0.04 1.0 T 4 -155.6909627 0.142745E-04 0.302E-02 0.05 1.0 T 5 -155.6910900 -0.127364E-03 0.374E-03 0.04 2.7 T 6 -155.6910905 -0.492292E-06 0.105E-03 0.04 9.5 T 7 -155.6910905 -0.198614E-07 0.376E-04 0.04 26.6 T 8 -155.6910905 -0.298667E-08 0.227E-04 0.04 44.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.067 sec * total energy : -153.5942594 Eh change -0.7452603E-05 Eh gradient norm : 0.0005761 Eh/α predicted -0.3800348E-05 ( -49.01%) displ. norm : 0.0699870 α lambda -0.3726926E-05 maximum displ.: 0.0401913 α in ANC's #1, #5, #10, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -155.6911280 -0.155691E+03 0.107E-02 0.04 0.0 T 2 -155.6911035 0.244402E-04 0.146E-02 0.05 1.0 T 3 -155.6910316 0.719129E-04 0.238E-02 0.04 1.0 T 4 -155.6911250 -0.934042E-04 0.110E-02 0.05 1.0 T 5 -155.6911286 -0.358848E-05 0.313E-03 0.04 3.2 T 6 -155.6911289 -0.288361E-06 0.940E-04 0.04 10.6 T 7 -155.6911289 -0.129093E-07 0.268E-04 0.04 37.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.066 sec * total energy : -153.5942634 Eh change -0.3933555E-05 Eh gradient norm : 0.0004695 Eh/α predicted -0.1871144E-05 ( -52.43%) displ. norm : 0.0662339 α lambda -0.3017641E-05 maximum displ.: 0.0411407 α in ANC's #1, #7, #10, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 146 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0418203 Eh -26.2426 kcal/mol total RMSD : 1.6300666 a0 0.8626 Å total power (kW/mol): -0.7520493 (step) -3.1967 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 34.347 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.951 sec ( 2.769%) ANC generation ... 0 min, 0.062 sec ( 0.180%) coordinate transformation ... 0 min, 0.011 sec ( 0.031%) single point calculation ... 0 min, 32.945 sec ( 95.918%) optimization log ... 0 min, 0.073 sec ( 0.212%) hessian update ... 0 min, 0.014 sec ( 0.042%) rational function ... 0 min, 0.062 sec ( 0.181%) ================ final structure: ================ 100 xtb: 6.5.1 (b24c23e) N -3.20988949812961 0.00727895469009 5.41768636824007 Mo -4.02838365886437 1.73571549513738 5.36106862262563 N -5.11234429555557 1.99199024447132 6.92361777756975 C -4.58030322491637 2.29985771115590 8.24157339551022 C -3.16908866083784 1.72946806554861 8.30680144458300 N -2.52251414129084 1.97383400447088 7.00981730279694 C -1.46817904566214 0.98118912208562 6.77047176748571 C -2.13415553685195 -0.32057498544909 6.34201359022095 C -1.97425628200085 3.33482288432046 6.96402002218058 C -1.80367149011229 3.73294082649740 5.49976363025397 N -2.92784306934909 3.17920720690013 4.75799423109958 H -1.38729838112061 -0.96918965541487 5.86978143520026 H -2.53801702156104 -0.87429878382085 7.20530224100585 H -0.83757962876785 1.33384873707678 5.94759073305458 H -0.84372157235940 0.84195074538858 7.66278160793648 H -1.78065469369263 4.82735537584186 5.42007908789714 H -0.85372010954840 3.35629700864066 5.08504471033422 H -2.69786601901078 4.01332792263582 7.42803482893197 H -1.02556891501605 3.39971666471673 7.51283507786936 H -5.19996525501360 1.84380142892902 9.02603436226345 H -4.58300722842797 3.38768654318502 8.41461697789527 H -3.24139964437659 0.65041637679724 8.46708476846118 H -2.58945660274523 2.16789202839988 9.12862323264422 C -3.50349002526359 -1.11467431289387 4.54268638326963 C -2.49053460372061 -1.22711787337472 3.38849906335904 C -2.73929013153622 -0.16482194121476 2.32149973292810 O -3.81217005053588 -0.64406500141518 1.52422387304067 C -4.12422609863165 -0.07483369523432 0.33433125348398 C -4.99585645517700 -0.80890125967392 -0.46461792085958 C -5.37988751587260 -0.31313025459155 -1.70184858261463 N -4.97365296195894 0.83654249472607 -2.19646121120037 C -4.14051652403520 1.57986329973297 -1.44313612811103 C -3.70442985604063 2.82208775386165 -1.94424279484594 C -2.84956610887564 3.58904251615889 -1.18499231702091 C -2.44867314404769 3.10548788250518 0.05744311086479 N -2.83266724649415 1.95388925658480 0.56987085656570 C -3.66790282279453 1.17713889360435 -0.15643502712642 C -3.19823857801386 3.93486181194104 3.54406745595361 C -4.24302083226501 5.02805933644613 3.80654423309480 C -4.52390378714379 5.87970181690821 2.56093002010951 O -5.48531443986633 5.31215478097169 1.68904625790466 C -6.79911294075113 5.54726811623811 1.93536596038096 C -7.30564876024642 6.11713087275700 3.09358443644363 C -8.66792690027866 6.38463227448415 3.17839138930988 N -9.54526018922178 6.15180722167884 2.22821967749045 C -9.08760909309227 5.58075980442659 1.09418932186774 C -9.98717615573019 5.32747462107748 0.04245469547134 C -9.50699221763952 4.75483374071580 -1.11501924016141 C -8.14658675315226 4.46400402222675 -1.20673008860918 N -7.27012244832666 4.69724646311405 -0.25315427533963 C -7.71961796454231 5.24458102600174 0.89399542210281 C -6.55081955911455 2.17496624523317 6.88089255508880 C -6.94660795083341 3.66302736996084 6.78101840186214 C -8.22412662963885 3.83427305205286 5.96284812554054 O -7.93117196224260 3.39179992516019 4.64765562816727 C -8.94144276891398 3.27922006168806 3.74503570319241 C -10.25884099406726 3.64567645198661 3.95584652820911 C -11.17899123235854 3.46604731832754 2.92730978813198 N -10.90509985345320 2.93571208200115 1.75412456578408 C -9.63292793758985 2.55603794425028 1.52603766971737 C -9.29393447814108 1.96282739691609 0.29207590982574 C -7.98320678616123 1.59536039318736 0.07071491493417 C -7.04376103350440 1.82355479290722 1.06696992481040 N -7.32552687550238 2.34382425372309 2.24961403918571 C -8.59903810374240 2.71609791110067 2.48532244066747 H -3.49771506551777 -2.04919965936289 5.12152742222404 H -4.50177951063168 -0.97893243648584 4.11258446408252 H -1.47176276167787 -1.11932060426950 3.76197293760071 H -2.58846000440704 -2.20768518905182 2.92150542874265 H -1.85489742035597 -0.01203862654202 1.69456964382935 H -3.00971048415869 0.79871082592532 2.79259214929815 H -5.36381683402401 -1.75596333596833 -0.10350653249339 H -6.05029380117695 -0.88118972592774 -2.33519505391545 H -4.06015400603430 3.13940230073336 -2.91208714273532 H -2.49677774854755 4.54604616935864 -1.53721669812351 H -1.77225791748186 3.67560270835041 0.68123561826444 H -3.58074356490028 3.26566694468385 2.76761794265004 H -2.27195471764638 4.39491367425669 3.17331349565919 H -3.89410205000048 5.68383042493937 4.60879338608160 H -5.16708770297444 4.52929227425213 4.11599501037123 H -3.61985996609975 5.95997410436393 1.95000453418557 H -4.83949942821354 6.89097079727004 2.84621154087706 H -6.67453532974181 6.36695010287400 3.93048785100783 H -9.07554182872627 6.84048207033429 4.07337131154237 H -11.02847646084081 5.57634832954431 0.17495240132911 H -10.16369874509922 4.53693637553735 -1.94365210959270 H -7.73452388216621 4.01646901359256 -2.10344188742316 H -7.02050330708176 1.72473751624663 7.76746159360629 H -6.92511162075101 1.66608480420000 5.98827047024388 H -6.13989082707759 4.18847717128186 6.25897942925021 H -7.09511138287064 4.10712461162354 7.76519684604162 H -8.53482118242545 4.88731852608347 5.94176643956878 H -9.03750414400922 3.23397453453152 6.39145770925574 H -10.58520833562605 4.09156605807827 4.88134720276957 H -12.20964839871031 3.76608485178075 3.06677845840597 H -10.06755878795856 1.81295833814699 -0.44519136211751 H -7.67396737419572 1.15197223120921 -0.86390744324358 H -6.00611664060036 1.56120687223140 0.91514782672889 N -5.23257021581300 1.68239401388840 4.13753997114476 H -5.96939480670802 1.83098514395660 3.45020217600104 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9133 N1-C8=1.4557 N1-C24=1.4528 Mo2-N1=1.9133 Mo2-N3=1.9189 Mo2-N6=2.2456 Mo2-N11=1.9127 Mo2-N99=1.7175 N3-Mo2=1.9189 N3-C4=1.4543 N3-C52=1.4507 C4-N3=1.4543 C4-C5=1.5235 C4-H20=1.0988 C4-H21=1.1015 C5-C4=1.5235 C5-N6=1.4697 C5-H22=1.0933 C5-H23=1.0971 N6-Mo2=2.2456 N6-C5=1.4697 N6-C7=1.4677 N6-C9=1.4680 C7-N6=1.4677 C7-C8=1.5237 C7-H14=1.0951 C7-H15=1.0980 C8-N1=1.4557 C8-C7=1.5237 C8-H12=1.0961 C8-H13=1.1023 C9-N6=1.4680 C9-C10=1.5270 C9-H18=1.0951 C9-H19=1.0979 C10-C9=1.5270 C10-N11=1.4562 C10-H16=1.0976 C10-H17=1.1028 N11-Mo2=1.9127 N11-C10=1.4562 N11-C38=1.4552 H12-C8=1.0961 H13-C8=1.1023 H14-C7=1.0951 H15-C7=1.0980 H16-C10=1.0976 H17-C10=1.1028 H18-C9=1.0951 H19-C9=1.0979 H20-C4=1.0988 H21-C4=1.1015 H22-C5=1.0933 H23-C5=1.0971 C24-N1=1.4528 C24-C25=1.5398 C24-H66=1.0993 C24-H67=1.0954 C25-C24=1.5398 C25-C26=1.5261 C25-H68=1.0904 C25-H69=1.0905 C26-C25=1.5261 C26-O27=1.4200 C26-H70=1.0948 C26-H71=1.1061 O27-C26=1.4200 O27-C28=1.3555 C28-O27=1.3555 C28-C29=1.3917 C28-C37=1.4200 C29-C28=1.3917 C29-C30=1.3871 C29-H72=1.0783 C30-C29=1.3871 C30-N31=1.3158 C30-H73=1.0832 N31-C30=1.3158 N31-C32=1.3469 C32-N31=1.3469 C32-C33=1.4087 C32-C37=1.4287 C33-C32=1.4087 C33-C34=1.3768 C33-H74=1.0789 C34-C33=1.3768 C34-C35=1.3922 C34-H75=1.0791 C35-C34=1.3922 C35-N36=1.3177 C35-H76=1.0824 N36-C35=1.3177 N36-C37=1.3522 C37-C28=1.4200 C37-C32=1.4287 C37-N36=1.3522 C38-N11=1.4552 C38-C39=1.5348 C38-H77=1.0941 C38-H78=1.0987 C39-C38=1.5348 C39-C40=1.5348 C39-H79=1.0933 C39-H80=1.0947 C40-C39=1.5348 C40-O41=1.4165 C40-H81=1.0941 C40-H82=1.0971 O41-C40=1.4165 O41-C42=1.3572 C42-O41=1.3572 C42-C43=1.3866 C42-C51=1.4225 C43-C42=1.3866 C43-C44=1.3909 C43-H83=1.0776 C44-C43=1.3909 C44-N45=1.3141 C44-H84=1.0839 N45-C44=1.3141 N45-C46=1.3497 C46-N45=1.3497 C46-C47=1.4070 C46-C51=1.4228 C47-C46=1.4070 C47-C48=1.3778 C47-H85=1.0788 C48-C47=1.3778 C48-C49=1.3942 C48-H86=1.0795 C49-C48=1.3942 C49-N50=1.3160 C49-H87=1.0836 N50-C49=1.3160 N50-C51=1.3482 C51-C42=1.4225 C51-C46=1.4228 C51-N50=1.3482 C52-N3=1.4507 C52-C53=1.5430 C52-H88=1.0997 C52-H89=1.0935 C53-C52=1.5430 C53-C54=1.5267 C53-H90=1.0952 C53-H91=1.0899 C54-C53=1.5267 C54-O55=1.4182 C54-H92=1.0981 C54-H93=1.0980 O55-C54=1.4182 O55-C56=1.3594 C56-O55=1.3594 C56-C57=1.3836 C56-C65=1.4217 C57-C56=1.3836 C57-C58=1.3917 C57-H94=1.0779 C58-C57=1.3917 C58-N59=1.3163 C58-H95=1.0825 N59-C58=1.3163 N59-C60=1.3471 C60-N59=1.3471 C60-C61=1.4105 C60-C65=1.4194 C61-C60=1.4105 C61-C62=1.3791 C61-H96=1.0791 C62-C61=1.3791 C62-C63=1.3882 C62-H97=1.0797 C63-C62=1.3882 C63-N64=1.3224 C63-H98=1.0810 N64-C63=1.3224 N64-C65=1.3476 C65-C56=1.4217 C65-C60=1.4194 C65-N64=1.3476 H66-C24=1.0993 H67-C24=1.0954 H68-C25=1.0904 H69-C25=1.0905 H70-C26=1.0948 H71-C26=1.1061 H72-C29=1.0783 H73-C30=1.0832 H74-C33=1.0789 H75-C34=1.0791 H76-C35=1.0824 H77-C38=1.0941 H78-C38=1.0987 H79-C39=1.0933 H80-C39=1.0947 H81-C40=1.0941 H82-C40=1.0971 H83-C43=1.0776 H84-C44=1.0839 H85-C47=1.0788 H86-C48=1.0795 H87-C49=1.0836 H88-C52=1.0997 H89-C52=1.0935 H90-C53=1.0952 H91-C53=1.0899 H92-C54=1.0981 H93-C54=1.0980 H94-C57=1.0779 H95-C58=1.0825 H96-C61=1.0791 H97-C62=1.0797 H98-C63=1.0810 N99-Mo2=1.7175 N99-H100=1.0185 H100-N99=1.0185 C H Rav=1.0912 sigma=0.0083 Rmin=1.0776 Rmax=1.1061 45 C C Rav=1.4394 sigma=0.0617 Rmin=1.3768 Rmax=1.5430 30 N H Rav=1.0185 sigma=0.0000 Rmin=1.0185 Rmax=1.0185 1 N C Rav=1.3869 sigma=0.0637 Rmin=1.3141 Rmax=1.4697 21 O C Rav=1.3878 sigma=0.0305 Rmin=1.3555 Rmax=1.4200 6 Mo N Rav=1.9416 sigma=0.1702 Rmin=1.7175 Rmax=2.2456 5 selected bond angles (degree) -------------------- C8-N1-Mo2=122.57 C24-N1-Mo2=126.40 C24-N1-C8=110.97 N3-Mo2-N1=109.77 N6-Mo2-N1= 77.71 N6-Mo2-N3= 76.51 N11-Mo2-N1=116.42 N11-Mo2-N3=118.75 N11-Mo2-N6= 76.45 N99-Mo2-N1=107.04 N99-Mo2-N3=100.85 N99-Mo2-N6=175.19 N99-Mo2-N11=101.67 C4-N3-Mo2=124.03 C52-N3-Mo2=123.57 C52-N3-C4=111.27 C5-C4-N3=107.36 H20-C4-N3=110.66 H20-C4-C5=109.66 H21-C4-N3=110.52 H21-C4-C5=111.43 H21-C4-H20=107.24 N6-C5-C4=107.91 H22-C5-C4=108.33 H22-C5-N6=108.82 H23-C5-C4=111.83 H23-C5-N6=111.23 H23-C5-H22=108.64 C5-N6-Mo2=109.59 C7-N6-Mo2=106.87 C7-N6-C5=110.33 C9-N6-Mo2=109.02 C9-N6-C5=110.24 C9-N6-C7=110.71 C8-C7-N6=108.04 H14-C7-N6=108.57 H14-C7-C8=108.39 H15-C7-N6=111.21 H15-C7-C8=111.64 H15-C7-H14=108.91 C7-C8-N1=108.01 H12-C8-N1=111.30 H12-C8-C7=109.20 H13-C8-N1=109.86 H13-C8-C7=111.66 H13-C8-H12=106.85 C10-C9-N6=108.26 H18-C9-N6=108.33 H18-C9-C10=108.58 H19-C9-N6=111.22 H19-C9-C10=111.56 H19-C9-H18=108.82 N11-C10-C9=107.64 H16-C10-C9=109.39 H16-C10-N11=111.00 H17-C10-C9=111.58 H17-C10-N11=110.09 H17-C10-H16=107.17 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=288.50 N3-Mo2-N1-C24=111.59 N6-Mo2-N1-C8=359.11 N6-Mo2-N1-C24=182.21 N11-Mo2-N1-C8= 67.02 N11-Mo2-N1-C24=250.12 N99-Mo2-N1-C8=179.88 N99-Mo2-N1-C24= 2.97 C4-N3-Mo2-N1= 76.56 C4-N3-Mo2-N6= 5.14 C4-N3-Mo2-N11=299.13 C4-N3-Mo2-N99=189.25 C52-N3-Mo2-N1=243.33 C52-N3-Mo2-N6=171.91 C52-N3-Mo2-N11=105.90 C52-N3-Mo2-N99=356.02 C5-C4-N3-Mo2=333.09 C5-C4-N3-C52=164.90 H20-C4-N3-Mo2=213.45 H20-C4-N3-C52= 45.26 H21-C4-N3-Mo2= 94.81 H21-C4-N3-C52=286.61 N6-C5-C4-N3= 40.03 N6-C5-C4-H20=160.31 N6-C5-C4-H21=278.88 H22-C5-C4-N3=282.37 H22-C5-C4-H20= 42.66 H22-C5-C4-H21=161.23 H23-C5-C4-N3=162.68 H23-C5-C4-H20=282.96 H23-C5-C4-H21= 41.53 C5-N6-Mo2-N1=264.81 C5-N6-Mo2-N3= 18.90 C5-N6-Mo2-N11=143.42 C5-N6-Mo2-N99= 76.03 C7-N6-Mo2-N1= 24.38 C7-N6-Mo2-N3=138.47 C7-N6-Mo2-N11=262.98 C7-N6-Mo2-N99=195.59 C9-N6-Mo2-N1=144.07 C9-N6-Mo2-N3=258.17 C9-N6-Mo2-N11= 22.68 C9-N6-Mo2-N99=315.29 Mo2-N6-C5-C4=323.00 Mo2-N6-C5-H22= 80.35 Mo2-N6-C5-H23=199.99 C7-N6-C5-C4=205.59 C7-N6-C5-H22=322.93 C7-N6-C5-H23= 82.57 C9-N6-C5-C4= 83.00 C9-N6-C5-H22=200.34 C9-N6-C5-H23=319.98 C8-C7-N6-Mo2=318.36 C8-C7-N6-C5= 77.45 C8-C7-N6-C9=199.76 H14-C7-N6-Mo2= 75.72 H14-C7-N6-C5=194.80 H14-C7-N6-C9=317.11 H15-C7-N6-Mo2=195.52 H15-C7-N6-C5=314.60 H15-C7-N6-C9= 76.91 C7-C8-N1-Mo2=337.97 C7-C8-N1-C24=155.31 H12-C8-N1-Mo2=218.11 H12-C8-N1-C24= 35.45 H13-C8-N1-Mo2= 99.98 H13-C8-N1-C24=277.32 N1-C8-C7-N6= 41.68 N1-C8-C7-H14=284.22 N1-C8-C7-H15=164.27 H12-C8-C7-N6=162.86 H12-C8-C7-H14= 45.39 H12-C8-C7-H15=285.44 H13-C8-C7-N6=280.79 H13-C8-C7-H14=163.33 H13-C8-C7-H15= 43.38 C10-C9-N6-Mo2=321.60 C10-C9-N6-C5=201.26 C10-C9-N6-C7= 78.89 H18-C9-N6-Mo2= 79.16 H18-C9-N6-C5=318.82 H18-C9-N6-C7=196.46 H19-C9-N6-Mo2=198.70 H19-C9-N6-C5= 78.37 H19-C9-N6-C7=316.00 N11-C10-C9-N6= 37.29 N11-C10-C9-H18=279.89 N11-C10-C9-H19=159.99 H16-C10-C9-N6=158.00 H16-C10-C9-H18= 40.60 H16-C10-C9-H19=280.69 H17-C10-C9-N6=276.40 H17-C10-C9-H18=159.00 H17-C10-C9-H19= 39.09 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 268 : : # atomic orbitals 267 : : # shells 155 : : # electrons 281 : : 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 -155.6911289 -0.155691E+03 0.183E-04 0.04 0.0 T 2 -155.6911289 0.456874E-07 0.578E-04 0.04 17.3 T 3 -155.6911289 -0.211059E-07 0.390E-04 0.04 25.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7245566 -19.7162 ... ... ... ... 135 2.0000 -0.3827237 -10.4144 136 2.0000 -0.3804781 -10.3533 137 2.0000 -0.3733185 -10.1585 138 2.0000 -0.3541186 -9.6361 139 2.0000 -0.3527133 -9.5978 140 2.0000 -0.3486365 -9.4869 141 0.6950 -0.2777153 -7.5570 (HOMO) 142 0.2927 -0.2760945 -7.5129 (LUMO) 143 0.0122 -0.2727614 -7.4222 144 0.0000 -0.2672468 -7.2722 145 0.0000 -0.2651313 -7.2146 146 -0.2351912 -6.3999 ... ... ... 267 1.6312522 44.3886 ------------------------------------------------------------- HL-Gap 0.0016208 Eh 0.0441 eV Fermi-level -0.2950543 Eh -8.0288 eV SCC (total) 0 d, 0 h, 0 min, 0.129 sec SCC setup ... 0 min, 0.003 sec ( 2.204%) Dispersion ... 0 min, 0.003 sec ( 2.305%) classical contributions ... 0 min, 0.000 sec ( 0.228%) integral evaluation ... 0 min, 0.015 sec ( 11.567%) iterations ... 0 min, 0.040 sec ( 31.186%) molecular gradient ... 0 min, 0.066 sec ( 51.329%) printout ... 0 min, 0.001 sec ( 1.153%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -153.594263340969 Eh :: :: total w/o Gsasa/hb -153.553472411967 Eh :: :: gradient norm 0.000465476480 Eh/a0 :: :: HOMO-LUMO gap 0.044103119142 eV :: ::.................................................:: :: SCC energy -155.691128900022 Eh :: :: -> isotropic ES 0.249121533711 Eh :: :: -> anisotropic ES 0.010537260401 Eh :: :: -> anisotropic XC 0.096167893745 Eh :: :: -> dispersion -0.157790012892 Eh :: :: -> Gsolv -0.108227772077 Eh :: :: -> Gelec -0.067436843075 Eh :: :: -> Gsasa -0.045314808874 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.086889709789 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00048 estimated CPU time 43.98 min estimated wall time 5.50 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -11.17 9.61 18.53 23.50 33.17 34.60 eigval : 36.79 43.84 46.34 55.28 57.09 59.95 eigval : 63.55 81.29 85.05 88.82 97.68 100.69 eigval : 113.86 116.01 120.21 130.47 137.33 142.31 eigval : 146.18 150.75 166.43 167.35 173.66 177.53 eigval : 192.53 198.85 207.90 216.56 221.34 231.93 eigval : 236.28 237.03 241.42 244.77 252.68 261.35 eigval : 263.79 280.72 286.56 293.18 306.89 319.59 eigval : 336.09 367.18 376.35 381.17 382.22 384.03 eigval : 384.78 388.65 391.80 394.98 415.70 438.05 eigval : 442.00 443.38 445.57 447.81 452.52 463.87 eigval : 467.71 470.82 492.69 496.25 503.97 515.67 eigval : 520.13 520.98 544.56 548.41 551.03 554.86 eigval : 557.53 562.73 573.43 581.09 588.31 592.34 eigval : 595.98 603.70 604.67 616.14 634.81 714.83 eigval : 726.42 727.65 733.86 734.54 755.94 765.74 eigval : 771.93 775.85 791.00 793.89 799.38 803.14 eigval : 808.91 811.56 812.01 813.43 817.36 821.78 eigval : 833.93 853.36 865.00 866.74 868.09 869.32 eigval : 878.32 880.56 881.31 881.44 884.80 888.33 eigval : 897.34 897.91 902.33 903.02 907.45 910.10 eigval : 911.26 930.85 942.29 944.47 954.13 984.82 eigval : 985.12 1011.74 1019.19 1026.79 1034.03 1034.66 eigval : 1049.06 1055.10 1061.69 1066.02 1067.56 1072.74 eigval : 1074.41 1076.74 1083.72 1084.88 1086.40 1088.60 eigval : 1093.27 1097.30 1098.94 1105.91 1108.18 1112.83 eigval : 1116.82 1119.48 1122.84 1123.95 1125.23 1127.04 eigval : 1135.94 1141.07 1142.97 1143.28 1151.69 1172.63 eigval : 1177.93 1183.09 1190.76 1202.25 1208.40 1209.31 eigval : 1212.04 1213.68 1216.89 1218.42 1224.05 1225.55 eigval : 1232.29 1232.75 1235.15 1238.92 1239.88 1248.14 eigval : 1249.58 1251.82 1259.05 1262.76 1265.62 1286.89 eigval : 1290.80 1293.83 1305.25 1307.45 1312.70 1313.62 eigval : 1318.75 1319.48 1321.81 1324.12 1326.80 1331.85 eigval : 1333.11 1333.32 1334.30 1335.65 1336.28 1338.97 eigval : 1343.18 1344.02 1345.02 1350.66 1359.49 1370.81 eigval : 1371.58 1381.45 1420.04 1422.86 1431.24 1436.97 eigval : 1437.97 1443.08 1444.33 1445.55 1450.21 1455.79 eigval : 1456.47 1458.21 1459.80 1467.60 1470.15 1472.47 eigval : 1475.15 1478.15 1484.80 1485.16 1487.28 1488.98 eigval : 1493.06 1495.47 1522.15 1524.19 1541.14 1543.97 eigval : 1547.64 1555.24 2793.96 2834.55 2838.18 2845.52 eigval : 2873.93 2880.74 2882.83 2892.58 2895.55 2897.51 eigval : 2902.88 2908.82 2910.71 2912.19 2919.88 2927.37 eigval : 2932.42 2937.93 2941.61 2947.28 2949.52 2950.69 eigval : 2952.00 2957.84 2958.38 2961.96 2970.82 2991.90 eigval : 2995.31 3001.94 3030.58 3036.74 3042.71 3047.38 eigval : 3048.70 3071.41 3078.37 3079.84 3083.96 3092.30 eigval : 3096.52 3097.47 3100.51 3101.29 3103.97 3267.49 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7245548 -19.7161 ... ... ... ... 129 2.0000 -0.3953124 -10.7570 130 2.0000 -0.3925893 -10.6829 131 2.0000 -0.3909203 -10.6375 132 2.0000 -0.3892361 -10.5917 133 2.0000 -0.3861211 -10.5069 134 2.0000 -0.3857775 -10.4975 135 2.0000 -0.3827262 -10.4145 136 2.0000 -0.3804760 -10.3533 137 2.0000 -0.3733186 -10.1585 138 2.0000 -0.3541215 -9.6361 139 2.0000 -0.3527112 -9.5978 140 2.0000 -0.3486345 -9.4868 141 0.6944 -0.2777128 -7.5570 (HOMO) 142 0.2934 -0.2760981 -7.5130 (LUMO) 143 0.0122 -0.2727617 -7.4222 144 0.0000 -0.2672447 -7.2721 145 0.0000 -0.2651315 -7.2146 146 -0.2351943 -6.4000 147 -0.2323883 -6.3236 148 -0.2287874 -6.2256 149 -0.2071980 -5.6381 150 -0.2038059 -5.5458 151 -0.2015871 -5.4855 152 -0.1978076 -5.3826 ... ... ... 267 1.6312517 44.3886 ------------------------------------------------------------- HL-Gap 0.0016147 Eh 0.0439 eV Fermi-level -0.2950534 Eh -8.0288 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.239 26.256 7.610 2 42 Mo 4.896 0.624 356.319 38.824 3 7 N 2.677 -0.235 26.140 7.593 4 6 C 3.835 -0.001 20.567 6.452 5 6 C 3.809 -0.018 20.887 6.506 6 7 N 3.526 -0.133 23.882 7.258 7 6 C 3.829 -0.018 20.869 6.500 8 6 C 3.851 -0.001 20.572 6.451 9 6 C 3.811 -0.017 20.867 6.502 10 6 C 3.828 0.002 20.533 6.448 11 7 N 2.677 -0.240 26.278 7.613 12 1 H 0.924 0.073 2.051 2.239 13 1 H 0.923 0.065 2.146 2.291 14 1 H 0.924 0.085 1.925 2.170 15 1 H 0.923 0.081 1.965 2.192 16 1 H 0.924 0.072 2.062 2.246 17 1 H 0.923 0.064 2.150 2.293 18 1 H 0.924 0.088 1.902 2.157 19 1 H 0.923 0.082 1.956 2.187 20 1 H 0.923 0.071 2.073 2.252 21 1 H 0.923 0.064 2.152 2.294 22 1 H 0.924 0.087 1.905 2.158 23 1 H 0.924 0.081 1.967 2.193 24 6 C 3.818 0.004 20.501 6.444 25 6 C 3.800 -0.079 22.016 6.680 26 6 C 3.685 0.072 19.574 6.334 27 8 O 1.706 -0.277 18.598 5.823 28 6 C 2.857 0.130 25.152 8.220 29 6 C 2.911 -0.087 30.193 9.010 30 6 C 2.901 0.056 26.735 8.478 31 7 N 1.840 -0.307 28.803 7.954 32 6 C 2.970 0.084 26.117 8.383 33 6 C 2.928 -0.038 28.938 8.822 34 6 C 2.909 -0.049 29.219 8.864 35 6 C 2.897 0.053 26.809 8.489 36 7 N 1.835 -0.303 28.704 7.939 37 6 C 2.958 0.062 26.614 8.462 38 6 C 3.839 0.002 20.514 6.443 39 6 C 3.799 -0.078 21.995 6.678 40 6 C 3.694 0.070 19.574 6.330 41 8 O 1.704 -0.283 18.700 5.839 42 6 C 2.868 0.138 24.981 8.193 43 6 C 2.909 -0.102 30.583 9.068 44 6 C 2.906 0.054 26.796 8.488 45 7 N 1.838 -0.327 29.333 8.026 46 6 C 2.974 0.092 25.958 8.357 47 6 C 2.927 -0.040 29.006 8.832 48 6 C 2.910 -0.055 29.362 8.885 49 6 C 2.902 0.061 26.635 8.462 50 7 N 1.837 -0.311 28.911 7.968 51 6 C 2.969 0.090 25.990 8.362 52 6 C 3.838 0.002 20.527 6.446 53 6 C 3.799 -0.076 21.944 6.670 54 6 C 3.691 0.076 19.493 6.318 55 8 O 1.705 -0.283 18.695 5.838 56 6 C 2.867 0.124 25.281 8.242 57 6 C 2.908 -0.096 30.426 9.045 58 6 C 2.905 0.058 26.693 8.472 59 7 N 1.838 -0.320 29.145 8.000 60 6 C 2.971 0.089 26.012 8.366 61 6 C 2.927 -0.048 29.194 8.861 62 6 C 2.909 -0.052 29.284 8.873 63 6 C 2.900 0.066 26.514 8.443 64 7 N 1.838 -0.322 29.187 8.006 65 6 C 2.966 0.091 25.977 8.360 66 1 H 0.923 0.062 2.174 2.306 67 1 H 0.924 0.074 2.043 2.235 68 1 H 0.924 0.073 2.051 2.240 69 1 H 0.924 0.078 2.005 2.214 70 1 H 0.924 0.056 2.248 2.345 71 1 H 0.922 0.075 2.027 2.226 72 1 H 0.926 0.042 2.424 2.435 73 1 H 0.925 0.029 2.594 2.519 74 1 H 0.926 0.039 2.465 2.455 75 1 H 0.926 0.038 2.481 2.463 76 1 H 0.925 0.030 2.584 2.514 77 1 H 0.924 0.077 2.008 2.216 78 1 H 0.923 0.055 2.262 2.352 79 1 H 0.924 0.068 2.112 2.272 80 1 H 0.924 0.074 2.046 2.237 81 1 H 0.924 0.066 2.126 2.280 82 1 H 0.924 0.050 2.322 2.383 83 1 H 0.926 0.042 2.426 2.436 84 1 H 0.925 0.027 2.627 2.535 85 1 H 0.926 0.037 2.484 2.464 86 1 H 0.926 0.034 2.533 2.489 87 1 H 0.925 0.022 2.705 2.572 88 1 H 0.923 0.059 2.212 2.326 89 1 H 0.924 0.079 1.985 2.203 90 1 H 0.924 0.075 2.030 2.228 91 1 H 0.925 0.075 2.035 2.231 92 1 H 0.923 0.045 2.380 2.413 93 1 H 0.923 0.045 2.386 2.415 94 1 H 0.926 0.036 2.501 2.473 95 1 H 0.925 0.031 2.570 2.507 96 1 H 0.926 0.031 2.574 2.509 97 1 H 0.926 0.020 2.735 2.586 98 1 H 0.926 0.010 2.889 2.658 99 7 N 1.717 -0.467 33.236 8.527 100 1 H 0.860 0.236 0.938 1.517 Mol. C6AA /au·bohr⁶ : 123550.065003 Mol. C8AA /au·bohr⁸ : 3271999.650039 Mol. α(0) /au : 552.983991 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 3.395 -- 2 Mo 1.161 24 C 0.997 8 C 0.993 2 42 Mo 7.212 -- 99 N 2.263 3 N 1.162 1 N 1.161 11 N 1.155 6 N 0.372 3 7 N 3.397 -- 2 Mo 1.162 52 C 1.001 4 C 0.993 4 6 C 3.981 -- 3 N 0.993 5 C 0.992 20 H 0.955 21 H 0.944 5 6 C 3.965 -- 4 C 0.992 6 N 0.968 23 H 0.963 22 H 0.949 6 7 N 3.439 -- 9 C 0.971 7 C 0.969 5 C 0.968 2 Mo 0.372 7 6 C 3.967 -- 8 C 0.993 6 N 0.969 15 H 0.962 14 H 0.946 8 6 C 3.981 -- 7 C 0.993 1 N 0.993 12 H 0.953 13 H 0.942 9 6 C 3.967 -- 10 C 0.989 6 N 0.971 19 H 0.962 18 H 0.948 10 6 C 3.981 -- 11 N 0.990 9 C 0.989 16 H 0.956 17 H 0.944 11 7 N 3.394 -- 2 Mo 1.155 38 C 0.992 10 C 0.990 12 1 H 0.994 -- 8 C 0.953 13 1 H 0.995 -- 8 C 0.942 14 1 H 0.992 -- 7 C 0.946 15 1 H 0.992 -- 7 C 0.962 16 1 H 0.994 -- 10 C 0.956 17 1 H 0.995 -- 10 C 0.944 18 1 H 0.992 -- 9 C 0.948 19 1 H 0.992 -- 9 C 0.962 20 1 H 0.994 -- 4 C 0.955 21 1 H 0.995 -- 4 C 0.944 22 1 H 0.992 -- 5 C 0.949 23 1 H 0.992 -- 5 C 0.963 24 6 C 3.981 -- 1 N 0.997 25 C 0.985 66 H 0.959 67 H 0.933 25 6 C 3.987 -- 26 C 1.002 24 C 0.985 69 H 0.969 68 H 0.961 26 6 C 3.932 -- 25 C 1.002 70 H 0.966 27 O 0.954 71 H 0.910 27 8 O 2.229 -- 28 C 1.080 26 C 0.954 28 6 C 3.857 -- 29 C 1.382 37 C 1.228 27 O 1.080 29 6 C 3.959 -- 30 C 1.391 28 C 1.382 72 H 0.968 30 6 C 3.945 -- 31 N 1.462 29 C 1.391 73 H 0.963 31 7 N 2.972 -- 30 C 1.462 32 C 1.286 32 6 C 3.979 -- 31 N 1.286 33 C 1.283 37 C 1.219 33 6 C 3.887 -- 34 C 1.485 32 C 1.283 74 H 0.969 34 6 C 3.956 -- 33 C 1.485 35 C 1.364 75 H 0.969 35 6 C 3.933 -- 36 N 1.464 34 C 1.364 76 H 0.962 36 7 N 2.952 -- 35 C 1.464 37 C 1.283 37 6 C 3.976 -- 36 N 1.283 28 C 1.228 32 C 1.219 38 6 C 3.981 -- 11 N 0.992 39 C 0.985 78 H 0.960 77 H 0.934 39 6 C 3.987 -- 40 C 0.992 38 C 0.985 79 H 0.967 80 H 0.945 40 6 C 3.933 -- 39 C 0.992 82 H 0.966 81 H 0.966 41 O 0.961 41 8 O 2.228 -- 42 C 1.076 40 C 0.961 42 6 C 3.868 -- 43 C 1.401 51 C 1.214 41 O 1.076 43 6 C 3.963 -- 42 C 1.401 44 C 1.373 83 H 0.963 44 6 C 3.945 -- 45 N 1.469 43 C 1.373 84 H 0.963 45 7 N 2.970 -- 44 C 1.469 46 C 1.272 46 6 C 3.980 -- 47 C 1.285 45 N 1.272 51 C 1.231 47 6 C 3.904 -- 48 C 1.481 46 C 1.285 85 H 0.969 48 6 C 3.962 -- 47 C 1.481 49 C 1.361 86 H 0.970 49 6 C 3.948 -- 50 N 1.473 48 C 1.361 87 H 0.964 50 7 N 2.971 -- 49 C 1.473 51 C 1.289 51 6 C 3.975 -- 50 N 1.289 46 C 1.231 42 C 1.214 52 6 C 3.981 -- 3 N 1.001 53 C 0.981 88 H 0.959 89 H 0.930 53 6 C 3.986 -- 54 C 1.003 52 C 0.981 91 H 0.974 90 H 0.946 54 6 C 3.935 -- 53 C 1.003 93 H 0.966 92 H 0.965 55 O 0.957 55 8 O 2.220 -- 56 C 1.066 54 C 0.957 56 6 C 3.856 -- 57 C 1.409 65 C 1.211 55 O 1.066 57 6 C 3.967 -- 56 C 1.409 58 C 1.370 94 H 0.965 58 6 C 3.928 -- 59 N 1.462 57 C 1.370 95 H 0.964 59 7 N 2.975 -- 58 C 1.462 60 C 1.282 60 6 C 3.981 -- 59 N 1.282 61 C 1.274 65 C 1.235 61 6 C 3.882 -- 62 C 1.472 60 C 1.274 96 H 0.969 62 6 C 3.963 -- 61 C 1.472 63 C 1.380 97 H 0.969 63 6 C 3.922 -- 64 N 1.433 62 C 1.380 98 H 0.958 64 7 N 2.981 -- 63 C 1.433 65 C 1.287 65 6 C 3.978 -- 64 N 1.287 60 C 1.235 56 C 1.211 66 1 H 0.995 -- 24 C 0.959 67 1 H 0.993 -- 24 C 0.933 68 1 H 0.994 -- 25 C 0.961 69 1 H 0.993 -- 25 C 0.969 70 1 H 0.996 -- 26 C 0.966 71 1 H 0.991 -- 26 C 0.910 72 1 H 0.998 -- 29 C 0.968 73 1 H 0.998 -- 30 C 0.963 74 1 H 0.998 -- 33 C 0.969 75 1 H 0.998 -- 34 C 0.969 76 1 H 0.998 -- 35 C 0.962 77 1 H 0.993 -- 38 C 0.934 78 1 H 0.996 -- 38 C 0.960 79 1 H 0.995 -- 39 C 0.967 80 1 H 0.994 -- 39 C 0.945 81 1 H 0.993 -- 40 C 0.966 82 1 H 0.996 -- 40 C 0.966 83 1 H 0.997 -- 43 C 0.963 84 1 H 0.999 -- 44 C 0.963 85 1 H 0.998 -- 47 C 0.969 86 1 H 0.998 -- 48 C 0.970 87 1 H 0.999 -- 49 C 0.964 88 1 H 0.996 -- 52 C 0.959 89 1 H 0.993 -- 52 C 0.930 90 1 H 0.994 -- 53 C 0.946 91 1 H 0.994 -- 53 C 0.974 92 1 H 0.996 -- 54 C 0.965 93 1 H 0.996 -- 54 C 0.966 94 1 H 0.998 -- 57 C 0.965 95 1 H 0.999 -- 58 C 0.964 96 1 H 0.998 -- 61 C 0.969 97 1 H 0.999 -- 62 C 0.969 98 1 H 0.999 -- 63 C 0.958 99 7 N 3.404 -- 2 Mo 2.263 100 H 0.860 100 1 H 0.943 -- 99 N 0.860 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.370 -1.506 11.343 full: 8.281 -1.281 11.266 35.687 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -245.367 93.012 -2.817 -75.651 64.169 248.184 q+dip: -245.623 91.362 -2.546 -75.513 68.130 248.169 full: -247.445 91.309 1.496 -77.106 65.891 245.949 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 812.8157132 center of mass at/Å : -5.5493715 2.6049156 3.0365093 moments of inertia/u·Å² : 0.6899003E+04 0.1044586E+05 0.1347502E+05 rotational constants/cm⁻¹ : 0.2443488E-02 0.1613810E-02 0.1251028E-02 * 106 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9132778 2 42 Mo 3 7 N 1.9189080 (max) 3 7 N 4 6 C 1.4542550 4 6 C 5 6 C 1.5235242 5 6 C 6 7 N 1.4696740 6 7 N 7 6 C 1.4677374 1 7 N 8 6 C 1.4557036 7 6 C 8 6 C 1.5237097 6 7 N 9 6 C 1.4679834 9 6 C 10 6 C 1.5269723 2 42 Mo 11 7 N 1.9127356 10 6 C 11 7 N 1.4562297 8 6 C 12 1 H 1.0961296 8 6 C 13 1 H 1.1022621 7 6 C 14 1 H 1.0950607 7 6 C 15 1 H 1.0979761 10 6 C 16 1 H 1.0975531 10 6 C 17 1 H 1.1028419 9 6 C 18 1 H 1.0951210 9 6 C 19 1 H 1.0979149 4 6 C 20 1 H 1.0987937 4 6 C 21 1 H 1.1015095 5 6 C 22 1 H 1.0932851 5 6 C 23 1 H 1.0970780 1 7 N 24 6 C 1.4527924 24 6 C 25 6 C 1.5397633 25 6 C 26 6 C 1.5260537 26 6 C 27 8 O 1.4199980 27 8 O 28 6 C 1.3554512 28 6 C 29 6 C 1.3917309 29 6 C 30 6 C 1.3870864 30 6 C 31 7 N 1.3158328 31 7 N 32 6 C 1.3469006 32 6 C 33 6 C 1.4086878 33 6 C 34 6 C 1.3767619 34 6 C 35 6 C 1.3921876 35 6 C 36 7 N 1.3176545 28 6 C 37 6 C 1.4200416 32 6 C 37 6 C 1.4286885 36 7 N 37 6 C 1.3522131 11 7 N 38 6 C 1.4552478 38 6 C 39 6 C 1.5347786 39 6 C 40 6 C 1.5348438 40 6 C 41 8 O 1.4165457 41 8 O 42 6 C 1.3572098 42 6 C 43 6 C 1.3866479 43 6 C 44 6 C 1.3908815 44 6 C 45 7 N 1.3140578 45 7 N 46 6 C 1.3496536 46 6 C 47 6 C 1.4069543 47 6 C 48 6 C 1.3777665 48 6 C 49 6 C 1.3941651 49 6 C 50 7 N 1.3160163 42 6 C 51 6 C 1.4224633 46 6 C 51 6 C 1.4228471 50 7 N 51 6 C 1.3481744 3 7 N 52 6 C 1.4506954 52 6 C 53 6 C 1.5430326 53 6 C 54 6 C 1.5266899 54 6 C 55 8 O 1.4182160 55 8 O 56 6 C 1.3594280 56 6 C 57 6 C 1.3835714 57 6 C 58 6 C 1.3917009 58 6 C 59 7 N 1.3162963 59 7 N 60 6 C 1.3470701 60 6 C 61 6 C 1.4104883 61 6 C 62 6 C 1.3791447 62 6 C 63 6 C 1.3882202 63 6 C 64 7 N 1.3223917 56 6 C 65 6 C 1.4216981 60 6 C 65 6 C 1.4194277 64 7 N 65 6 C 1.3475820 24 6 C 66 1 H 1.0992853 24 6 C 67 1 H 1.0954431 25 6 C 68 1 H 1.0904124 25 6 C 69 1 H 1.0904976 26 6 C 70 1 H 1.0947761 26 6 C 71 1 H 1.1060971 29 6 C 72 1 H 1.0782964 30 6 C 73 1 H 1.0831732 33 6 C 74 1 H 1.0788656 34 6 C 75 1 H 1.0790634 35 6 C 76 1 H 1.0824444 38 6 C 77 1 H 1.0940776 38 6 C 78 1 H 1.0986848 39 6 C 79 1 H 1.0933362 39 6 C 80 1 H 1.0947274 40 6 C 81 1 H 1.0940608 40 6 C 82 1 H 1.0971104 43 6 C 83 1 H 1.0775534 (min) 44 6 C 84 1 H 1.0839457 47 6 C 85 1 H 1.0787958 48 6 C 86 1 H 1.0795255 49 6 C 87 1 H 1.0835939 52 6 C 88 1 H 1.0996880 52 6 C 89 1 H 1.0935398 53 6 C 90 1 H 1.0951780 53 6 C 91 1 H 1.0899005 54 6 C 92 1 H 1.0981259 54 6 C 93 1 H 1.0980199 57 6 C 94 1 H 1.0779076 58 6 C 95 1 H 1.0824641 61 6 C 96 1 H 1.0791286 62 6 C 97 1 H 1.0796950 63 6 C 98 1 H 1.0810099 2 42 Mo 99 7 N 1.7175364 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0911989 1.1060971 1.0775534 6 C 6 C 30 1.4393510 1.5430326 1.3767619 6 C 7 N 21 1.3868648 1.4696740 1.3140578 6 C 8 O 6 1.3878081 1.4199980 1.3554512 7 N 42 Mo 4 1.8656144 1.9189080 1.7175364 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -11.17 9.61 18.53 23.50 33.17 34.60 eigval : 36.79 43.84 46.34 55.28 57.09 59.95 eigval : 63.55 81.29 85.05 88.82 97.68 100.69 eigval : 113.86 116.01 120.21 130.47 137.33 142.31 eigval : 146.18 150.75 166.43 167.35 173.66 177.53 eigval : 192.53 198.85 207.90 216.56 221.34 231.93 eigval : 236.28 237.03 241.42 244.77 252.68 261.35 eigval : 263.79 280.72 286.56 293.18 306.89 319.59 eigval : 336.09 367.18 376.35 381.17 382.22 384.03 eigval : 384.78 388.65 391.80 394.98 415.70 438.05 eigval : 442.00 443.38 445.57 447.81 452.52 463.87 eigval : 467.71 470.82 492.69 496.25 503.97 515.67 eigval : 520.13 520.98 544.56 548.41 551.03 554.86 eigval : 557.53 562.73 573.43 581.09 588.31 592.34 eigval : 595.98 603.70 604.67 616.14 634.81 714.83 eigval : 726.42 727.65 733.86 734.54 755.94 765.74 eigval : 771.93 775.85 791.00 793.89 799.38 803.14 eigval : 808.91 811.56 812.01 813.43 817.36 821.78 eigval : 833.93 853.36 865.00 866.74 868.09 869.32 eigval : 878.32 880.56 881.31 881.44 884.80 888.33 eigval : 897.34 897.91 902.33 903.02 907.45 910.10 eigval : 911.26 930.85 942.29 944.47 954.13 984.82 eigval : 985.12 1011.74 1019.19 1026.79 1034.03 1034.66 eigval : 1049.06 1055.10 1061.69 1066.02 1067.56 1072.74 eigval : 1074.41 1076.74 1083.72 1084.88 1086.40 1088.60 eigval : 1093.27 1097.30 1098.94 1105.91 1108.18 1112.83 eigval : 1116.82 1119.48 1122.84 1123.95 1125.23 1127.04 eigval : 1135.94 1141.07 1142.97 1143.28 1151.69 1172.63 eigval : 1177.93 1183.09 1190.76 1202.25 1208.40 1209.31 eigval : 1212.04 1213.68 1216.89 1218.42 1224.05 1225.55 eigval : 1232.29 1232.75 1235.15 1238.92 1239.88 1248.14 eigval : 1249.58 1251.82 1259.05 1262.76 1265.62 1286.89 eigval : 1290.80 1293.83 1305.25 1307.45 1312.70 1313.62 eigval : 1318.75 1319.48 1321.81 1324.12 1326.80 1331.85 eigval : 1333.11 1333.32 1334.30 1335.65 1336.28 1338.97 eigval : 1343.18 1344.02 1345.02 1350.66 1359.49 1370.81 eigval : 1371.58 1381.45 1420.04 1422.86 1431.24 1436.97 eigval : 1437.97 1443.08 1444.33 1445.55 1450.21 1455.79 eigval : 1456.47 1458.21 1459.80 1467.60 1470.15 1472.47 eigval : 1475.15 1478.15 1484.80 1485.16 1487.28 1488.98 eigval : 1493.06 1495.47 1522.15 1524.19 1541.14 1543.97 eigval : 1547.64 1555.24 2793.96 2834.55 2838.18 2845.52 eigval : 2873.93 2880.74 2882.83 2892.58 2895.55 2897.51 eigval : 2902.88 2908.82 2910.71 2912.19 2919.88 2927.37 eigval : 2932.42 2937.93 2941.61 2947.28 2949.52 2950.69 eigval : 2952.00 2957.84 2958.38 2961.96 2970.82 2991.90 eigval : 2995.31 3001.94 3030.58 3036.74 3042.71 3047.38 eigval : 3048.70 3071.41 3078.37 3079.84 3083.96 3092.30 eigval : 3096.52 3097.47 3100.51 3101.29 3103.97 3267.49 reduced masses (amu) 1: 17.12 2: 24.79 3: 16.89 4: 17.41 5: 14.56 6: 21.52 7: 11.43 8: 11.96 9: 13.28 10: 15.37 11: 13.63 12: 13.65 13: 17.44 14: 12.85 15: 15.60 16: 17.99 17: 15.10 18: 16.03 19: 13.30 20: 13.64 21: 12.27 22: 15.39 23: 13.87 24: 11.33 25: 11.33 26: 15.73 27: 14.62 28: 12.72 29: 11.61 30: 11.68 31: 14.83 32: 11.18 33: 11.75 34: 10.45 35: 10.71 36: 11.24 37: 12.37 38: 13.12 39: 14.86 40: 21.17 41: 13.03 42: 16.81 43: 14.17 44: 16.03 45: 12.87 46: 12.67 47: 16.35 48: 10.39 49: 11.54 50: 14.83 51: 22.90 52: 10.68 53: 21.05 54: 21.49 55: 15.53 56: 12.17 57: 10.85 58: 11.51 59: 10.80 60: 10.64 61: 10.72 62: 16.26 63: 11.03 64: 12.27 65: 10.79 66: 9.79 67: 10.57 68: 9.71 69: 10.39 70: 11.97 71: 12.61 72: 10.71 73: 11.14 74: 11.93 75: 11.78 76: 11.68 77: 12.26 78: 11.92 79: 11.65 80: 10.74 81: 12.45 82: 11.51 83: 11.35 84: 13.51 85: 11.45 86: 13.47 87: 12.36 88: 11.37 89: 11.28 90: 10.37 91: 11.19 92: 11.02 93: 11.05 94: 9.75 95: 10.23 96: 11.71 97: 11.69 98: 11.89 99: 11.90 100: 11.92 101: 10.87 102: 4.27 103: 4.11 104: 4.03 105: 5.13 106: 4.41 107: 5.06 108: 3.94 109: 6.72 110: 11.03 111: 10.76 112: 8.06 113: 3.91 114: 3.49 115: 6.81 116: 3.74 117: 4.39 118: 6.94 119: 9.51 120: 6.32 121: 10.79 122: 4.37 123: 9.40 124: 4.44 125: 4.43 126: 3.68 127: 3.46 128: 3.68 129: 3.84 130: 3.79 131: 7.58 132: 7.01 133: 8.62 134: 8.96 135: 8.18 136: 8.94 137: 8.63 138: 8.37 139: 8.40 140: 8.65 141: 20.81 142: 9.95 143: 8.49 144: 7.82 145: 9.45 146: 8.70 147: 8.35 148: 8.18 149: 8.17 150: 8.47 151: 9.31 152: 9.13 153: 9.41 154: 9.03 155: 8.75 156: 8.55 157: 7.40 158: 6.36 159: 7.56 160: 9.16 161: 8.70 162: 7.24 163: 8.41 164: 9.85 165: 8.88 166: 5.89 167: 5.61 168: 8.29 169: 3.30 170: 7.45 171: 7.64 172: 4.17 173: 4.85 174: 3.67 175: 3.86 176: 3.30 177: 5.87 178: 4.82 179: 4.50 180: 4.61 181: 5.67 182: 5.54 183: 5.01 184: 4.94 185: 5.24 186: 4.04 187: 5.07 188: 5.01 189: 5.46 190: 4.87 191: 3.60 192: 8.71 193: 6.84 194: 5.73 195: 3.12 196: 8.67 197: 2.67 198: 3.46 199: 3.68 200: 9.86 201: 10.74 202: 5.88 203: 10.01 204: 4.68 205: 4.04 206: 4.21 207: 4.45 208: 4.66 209: 9.91 210: 4.44 211: 4.97 212: 8.39 213: 4.58 214: 7.84 215: 5.86 216: 4.26 217: 7.18 218: 4.78 219: 5.53 220: 9.22 221: 8.70 222: 10.75 223: 10.32 224: 11.80 225: 10.23 226: 10.45 227: 10.06 228: 2.12 229: 2.16 230: 2.34 231: 1.92 232: 1.93 233: 1.95 234: 1.87 235: 1.87 236: 1.92 237: 1.92 238: 3.69 239: 10.93 240: 7.41 241: 5.08 242: 10.96 243: 7.79 244: 5.06 245: 1.89 246: 1.88 247: 10.93 248: 10.76 249: 11.57 250: 11.50 251: 11.65 252: 11.62 253: 11.68 254: 11.72 255: 1.74 256: 1.80 257: 1.79 258: 1.86 259: 1.73 260: 1.98 261: 1.75 262: 1.74 263: 1.57 264: 1.76 265: 1.43 266: 1.73 267: 1.69 268: 1.72 269: 1.76 270: 1.64 271: 1.69 272: 1.70 273: 1.74 274: 1.75 275: 1.69 276: 1.60 277: 1.71 278: 1.70 279: 1.67 280: 1.89 281: 1.72 282: 1.82 283: 1.77 284: 1.67 285: 1.78 286: 1.78 287: 1.79 288: 1.78 289: 1.78 290: 1.74 291: 1.81 292: 1.82 293: 1.80 294: 1.88 295: 1.87 296: 1.88 297: 1.84 298: 1.84 299: 1.83 300: 1.98 IR intensities (km·mol⁻¹) 1: 11.20 2: 0.15 3: 2.41 4: 0.39 5: 1.55 6: 1.38 7: 2.26 8: 3.65 9: 7.52 10: 0.80 11: 1.81 12: 13.03 13: 14.60 14: 0.87 15: 0.83 16: 1.00 17: 4.10 18: 14.40 19: 1.19 20: 3.40 21: 7.45 22: 2.11 23: 3.24 24: 0.64 25: 4.36 26: 0.68 27: 14.66 28: 2.51 29: 19.11 30: 10.11 31: 2.11 32: 1.56 33: 17.19 34: 4.67 35: 4.12 36: 3.29 37: 2.16 38: 19.10 39: 29.96 40: 6.25 41: 17.54 42: 1.78 43: 1.63 44: 2.54 45: 2.09 46: 5.40 47: 14.39 48: 31.75 49: 9.64 50: 34.20 51: 27.64 52: 15.62 53: 32.35 54: 17.07 55: 14.69 56: 3.52 57: 11.73 58: 20.18 59: 11.56 60: 2.41 61: 1.42 62: 51.63 63: 25.78 64: 7.63 65: 51.26 66: 7.31 67: 2.47 68: 2.33 69: 17.14 70: 78.85 71: 43.96 72: 94.47 73: 15.44 74: 8.42 75: 18.02 76: 1.43 77: 28.98 78: 12.12 79: 13.20 80: 43.99 81: 2.32 82: 40.20 83: 8.08 84: 23.29 85: 1.42 86: 32.48 87: 20.47 88: 9.31 89: 18.42 90: 22.93 91: 0.71 92: 3.12 93: 15.24 94: 27.98 95: 10.32 96: 86.69 97: 74.26 98: 6.44 99: 0.53 100: 8.46 101: 72.65 102: 6.60 103: 6.89 104: 14.03 105: 13.37 106: 56.30 107: 71.10 108: 32.59 109: 22.88 110: 13.34 111: 4.97 112: 2.02 113: 59.68 114: 17.36 115: 26.87 116: 91.64 117: 15.64 118: 29.06 119: 6.99 120: 29.35 121: 14.24 122: 1.03 123: 4.68 124: 3.30 125: 7.58 126: 1.49 127: 0.54 128: 2.37 129: 1.52 130: 3.09 131:178.35 132: 51.06 133: 0.67 134:469.08 135: 19.69 136: 76.89 137: 13.35 138: 24.93 139: 32.14 140: 29.39 141:178.54 142: 19.62 143: 83.67 144: 60.86 145:193.19 146:152.89 147:464.74 148: 41.29 149: 17.50 150: 44.98 151:136.32 152: 8.46 153: 29.78 154: 60.30 155: 60.80 156: 59.67 157: 18.94 158:241.50 159:119.87 160:142.98 161: 8.61 162: 72.97 163: 89.28 164:423.65 165:109.27 166: 30.76 167: 8.09 168:141.23 169:111.04 170: 19.49 171: 1.56 172: 51.40 173: 42.45 174: 13.45 175: 0.81 176: 55.36 177: 41.22 178: 5.84 179: 29.49 180:127.68 181: 89.49 182: 43.61 183: 46.00 184:187.47 185:376.34 186: 67.93 187:297.01 188: 85.13 189: 81.42 190: 94.06 191: 48.04 192:593.30 193:711.58 194:246.24 195: 23.02 196:119.49 197: 24.12 198: 38.09 199:291.06 200: 21.45 201:258.10 202:347.94 203:391.62 204: 13.17 205: 26.87 206: 24.99 207:151.21 208: 21.50 209:309.28 210: 3.59 211: 87.61 212: 5.84 213: 2.27 214: 55.86 215: 13.37 216: 4.00 217:601.89 218:174.22 219:273.74 220:288.56 221:119.16 222:155.13 223:195.89 224:381.84 225:****** 226:152.89 227: 53.38 228:103.20 229: 3.67 230: 18.23 231: 30.19 232: 7.61 233: 9.58 234: 18.18 235: 30.28 236: 15.48 237: 7.23 238:119.97 239: 53.64 240:141.12 241: 91.40 242:104.42 243:238.38 244:132.00 245: 5.69 246: 4.10 247:107.70 248:109.27 249:395.90 250:****** 251:204.37 252:139.63 253:185.17 254:782.33 255: 89.01 256:102.92 257: 73.82 258: 39.40 259:140.96 260: 56.12 261:121.15 262: 66.20 263:124.98 264: 48.77 265:234.04 266: 30.38 267: 26.30 268:146.72 269: 81.46 270:115.78 271: 24.98 272: 50.70 273: 33.30 274: 20.51 275: 31.68 276: 6.56 277: 4.97 278: 27.54 279: 50.08 280: 86.29 281: 12.83 282: 31.21 283: 43.71 284: 19.06 285: 60.06 286:183.78 287:111.68 288: 68.42 289: 21.42 290:120.43 291: 91.91 292: 84.70 293:132.27 294:481.66 295: 85.92 296:190.06 297:125.53 298: 62.34 299: 58.81 300: 4.61 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 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 11.165720410294398 ................................................... : SETUP : :.................................................: : # frequencies 294 : : # 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 11.17 -2.32318 ( 0.25%) -1.50063 ( 99.75%) -1.50267 2 9.61 -2.41198 ( 0.14%) -1.54503 ( 99.86%) -1.54621 3 18.53 -2.02321 ( 1.85%) -1.35060 ( 98.15%) -1.36305 4 23.50 -1.88257 ( 4.65%) -1.28022 ( 95.35%) -1.30824 5 33.17 -1.67869 ( 16.22%) -1.17813 ( 83.78%) -1.25933 6 34.60 -1.65366 ( 18.66%) -1.16559 ( 81.34%) -1.25665 7 36.79 -1.61740 ( 22.67%) -1.14741 ( 77.33%) -1.25396 8 43.84 -1.51382 ( 37.15%) -1.09547 ( 62.85%) -1.25090 9 46.34 -1.48118 ( 42.45%) -1.07908 ( 57.55%) -1.24977 10 55.28 -1.37709 ( 59.91%) -1.02678 ( 40.09%) -1.23666 11 57.09 -1.35813 ( 62.96%) -1.01724 ( 37.04%) -1.23188 12 59.95 -1.32937 ( 67.40%) -1.00276 ( 32.60%) -1.22288 13 63.55 -1.29515 ( 72.29%) -0.98552 ( 27.71%) -1.20935 14 81.29 -1.15067 ( 87.48%) -0.91256 ( 12.52%) -1.12087 15 85.05 -1.12426 ( 89.33%) -0.89917 ( 10.67%) -1.10024 16 88.82 -1.09896 ( 90.87%) -0.88634 ( 9.13%) -1.07956 17 97.68 -1.04355 ( 93.58%) -0.85816 ( 6.42%) -1.03164 18 100.69 -1.02589 ( 94.27%) -0.84916 ( 5.73%) -1.01576 19 113.86 -0.95467 ( 96.41%) -0.81275 ( 3.59%) -0.94958 20 116.01 -0.94389 ( 96.66%) -0.80722 ( 3.34%) -0.93933 21 120.21 -0.92338 ( 97.09%) -0.79668 ( 2.91%) -0.91969 22 130.47 -0.87631 ( 97.89%) -0.77242 ( 2.11%) -0.87412 23 137.33 -0.84695 ( 98.27%) -0.75723 ( 1.73%) -0.84540 24 142.31 -0.82662 ( 98.50%) -0.74667 ( 1.50%) -0.82543 25 146.18 -0.81136 ( 98.65%) -0.73873 ( 1.35%) -0.81038 26 150.75 -0.79390 ( 98.80%) -0.72962 ( 1.20%) -0.79313 27 166.43 -0.73805 ( 99.19%) -0.70031 ( 0.81%) -0.73775 28 167.35 -0.73495 ( 99.21%) -0.69867 ( 0.79%) -0.73466 29 173.66 -0.71423 ( 99.32%) -0.68771 ( 0.68%) -0.71405 30 177.53 -0.70193 ( 99.37%) -0.68118 ( 0.63%) -0.70180 31 192.53 -0.65693 ( 99.55%) -0.65715 ( 0.45%) -0.65693 32 198.85 -0.63913 ( 99.60%) -0.64757 ( 0.40%) -0.63917 33 207.90 -0.61480 ( 99.67%) -0.63439 ( 0.33%) -0.61486 34 216.56 -0.59262 ( 99.72%) -0.62230 ( 0.28%) -0.59270 35 221.34 -0.58082 ( 99.74%) -0.61583 ( 0.26%) -0.58091 36 231.93 -0.55574 ( 99.78%) -0.60199 ( 0.22%) -0.55584 37 236.28 -0.54583 ( 99.80%) -0.59649 ( 0.20%) -0.54593 38 237.03 -0.54413 ( 99.80%) -0.59554 ( 0.20%) -0.54424 39 241.42 -0.53440 ( 99.82%) -0.59011 ( 0.18%) -0.53450 40 244.77 -0.52712 ( 99.83%) -0.58603 ( 0.17%) -0.52722 41 252.68 -0.51038 ( 99.85%) -0.57661 ( 0.15%) -0.51048 42 261.35 -0.49275 ( 99.87%) -0.56661 ( 0.13%) -0.49285 43 263.79 -0.48795 ( 99.87%) -0.56386 ( 0.13%) -0.48804 44 280.72 -0.45596 ( 99.90%) -0.54543 ( 0.10%) -0.45605 45 286.56 -0.44549 ( 99.91%) -0.53933 ( 0.09%) -0.44557 46 293.18 -0.43396 ( 99.92%) -0.53256 ( 0.08%) -0.43405 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.127E+23 28934.675 179.041 180.862 ROT 0.753E+08 888.752 2.981 39.023 INT 0.958E+30 29823.428 182.022 219.885 TR 0.224E+29 1481.254 4.968 45.943 TOT 31304.6816 186.9898 265.8278 1112.2234 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.498872E-01 0.842966E+00 0.126303E+00 0.716662E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -152.877600899244 Eh :: ::.................................................:: :: total energy -153.594263363451 Eh :: :: zero point energy 0.793078635772 Eh :: :: G(RRHO) w/o ZPVE -0.076416171565 Eh :: :: G(RRHO) contrib. 0.716662464207 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -153.594263363451 Eh | | TOTAL ENTHALPY -152.751297542036 Eh | | TOTAL FREE ENERGY -152.877600899244 Eh | | GRADIENT NORM 0.000476450170 Eh/α | | HOMO-LUMO GAP 0.043938750023 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:44.772 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 15.532 sec * cpu-time: 0 d, 0 h, 9 min, 58.685 sec * ratio c/w: 7.926 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.144 sec * cpu-time: 0 d, 0 h, 0 min, 1.125 sec * ratio c/w: 7.826 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 34.489 sec * cpu-time: 0 d, 0 h, 4 min, 35.778 sec * ratio c/w: 7.996 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 40.639 sec * cpu-time: 0 d, 0 h, 5 min, 19.909 sec * ratio c/w: 7.872 speedup