----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:36:44.485 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111112 22 # atoms in fragment 1/2: 71 3 fragment masses (1/2) : 735.90 29.02 CMA distance (Bohr) : 9.468 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 236 : : # atomic orbitals 232 : : # shells 124 : : # electrons 238 : : 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 -133.1678830 -0.133168E+03 0.638E+00 0.85 0.0 T 2 -131.3779190 0.178996E+01 0.700E+00 0.27 1.0 T 3 -134.0133223 -0.263540E+01 0.327E+00 0.20 1.0 T 4 -134.4034194 -0.390097E+00 0.255E+00 0.44 1.0 T 5 -134.4035197 -0.100306E-03 0.192E+00 0.18 1.0 T 6 -134.4351796 -0.316599E-01 0.936E-01 0.47 1.0 T 7 -134.4130138 0.221658E-01 0.712E-01 0.27 1.0 T 8 -134.4343229 -0.213091E-01 0.709E-01 0.36 1.0 T 9 -134.4675568 -0.332339E-01 0.230E-01 0.39 1.0 T 10 -134.4702919 -0.273514E-02 0.131E-01 0.29 1.0 T 11 -134.4704384 -0.146454E-03 0.103E-01 0.31 1.0 T 12 -134.4708739 -0.435488E-03 0.640E-02 0.32 1.0 T 13 -134.4708911 -0.172675E-04 0.527E-02 0.30 1.0 T 14 -134.4709829 -0.917955E-04 0.339E-02 0.30 1.0 T 15 -134.4709982 -0.152473E-04 0.267E-02 0.30 1.0 T 16 -134.4710208 -0.226030E-04 0.202E-02 0.31 1.0 T 17 -134.4710311 -0.103701E-04 0.130E-02 0.31 1.0 T 18 -134.4710356 -0.441210E-05 0.579E-03 0.31 2.0 T 19 -134.4710369 -0.134030E-05 0.355E-03 0.31 3.3 T 20 -134.4710374 -0.495650E-06 0.188E-03 0.31 6.2 T 21 -134.4710374 -0.512908E-07 0.149E-03 0.31 7.8 T 22 -134.4710374 -0.946869E-09 0.161E-03 0.31 7.2 T 23 -134.4710375 -0.632714E-07 0.830E-04 0.31 14.0 T 24 -134.4710375 -0.276244E-07 0.404E-04 0.31 28.8 T *** convergence criteria satisfied after 24 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0802924 -29.3963 ... ... ... ... 113 2.0000 -0.4094070 -11.1405 114 2.0000 -0.4061374 -11.0516 115 2.0000 -0.3947408 -10.7414 116 2.0000 -0.3878590 -10.5542 117 2.0000 -0.3825252 -10.4090 118 2.0000 -0.3705004 -10.0818 119 1.9948 -0.3539426 -9.6313 (HOMO) 120 0.0052 -0.3426229 -9.3232 (LUMO) 121 0.0000 -0.3366586 -9.1609 122 -0.3315599 -9.0222 123 -0.3144659 -8.5571 124 -0.3079486 -8.3797 ... ... ... 232 1.6526069 44.9697 ------------------------------------------------------------- HL-Gap 0.0113196 Eh 0.3080 eV Fermi-level -0.3482837 Eh -9.4773 eV SCC (total) 0 d, 0 h, 0 min, 0.272 sec SCC setup ... 0 min, 0.002 sec ( 0.909%) Dispersion ... 0 min, 0.002 sec ( 0.693%) classical contributions ... 0 min, 0.000 sec ( 0.081%) integral evaluation ... 0 min, 0.010 sec ( 3.837%) iterations ... 0 min, 0.227 sec ( 83.470%) molecular gradient ... 0 min, 0.029 sec ( 10.550%) printout ... 0 min, 0.001 sec ( 0.441%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.906639039572 Eh :: :: total w/o Gsasa/hb -132.870724413356 Eh :: :: gradient norm 0.078449965002 Eh/a0 :: :: HOMO-LUMO gap 0.308022508611 eV :: ::.................................................:: :: SCC energy -134.471037539877 Eh :: :: -> isotropic ES 0.208829943007 Eh :: :: -> anisotropic ES -0.014450328367 Eh :: :: -> anisotropic XC 0.069901378745 Eh :: :: -> dispersion -0.138948203096 Eh :: :: -> Gsolv -0.079574768676 Eh :: :: -> Gelec -0.043660142460 Eh :: :: -> Gsasa -0.040438506088 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.556709490481 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000003 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 222 : : ANC micro-cycles 20 : : degrees of freedom 216 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0939326552072817E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011039 0.011061 0.011174 0.011313 0.011494 0.011618 0.011755 0.012229 0.013028 0.013166 0.013203 Highest eigenvalues 2.075021 2.082286 2.207123 2.223055 2.252328 2.334028 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -134.4710375 -0.134471E+03 0.266E-04 0.31 0.0 T 2 -134.4710375 0.376799E-07 0.619E-04 0.31 18.8 T 3 -134.4710375 -0.395947E-07 0.236E-04 0.31 49.3 T SCC iter. ... 0 min, 0.030 sec gradient ... 0 min, 0.028 sec * total energy : -132.9066390 Eh change -0.3747601E-08 Eh gradient norm : 0.0784492 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4431315 α lambda -0.2170146E-01 maximum displ.: 0.1604150 α in ANC's #54, #43, #28, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -134.5527381 -0.134553E+03 0.302E-01 0.41 0.0 T 2 -134.5441513 0.858681E-02 0.444E-01 0.45 1.0 T 3 -134.5525428 -0.839155E-02 0.203E-01 0.32 1.0 T 4 -134.5536310 -0.108822E-02 0.186E-01 0.37 1.0 T 5 -134.5543046 -0.673587E-03 0.863E-02 0.37 1.0 T 6 -134.5545134 -0.208828E-03 0.599E-02 0.36 1.0 T 7 -134.5547311 -0.217663E-03 0.186E-02 0.35 1.0 T 8 -134.5547346 -0.353925E-05 0.171E-02 0.35 1.0 T 9 -134.5547424 -0.771624E-05 0.109E-02 0.35 1.1 T 10 -134.5547447 -0.235318E-05 0.788E-03 0.35 1.5 T 11 -134.5547462 -0.147268E-05 0.607E-03 0.35 1.9 T 12 -134.5547472 -0.100721E-05 0.368E-03 0.35 3.2 T 13 -134.5547476 -0.366842E-06 0.208E-03 0.35 5.6 T 14 -134.5547477 -0.137421E-06 0.993E-04 0.35 11.7 T 15 -134.5547477 -0.195951E-07 0.694E-04 0.35 16.8 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.028 sec * total energy : -132.9217965 Eh change -0.1515741E-01 Eh gradient norm : 0.0370240 Eh/α predicted -0.1298336E-01 ( -14.34%) displ. norm : 0.5385439 α lambda -0.1040764E-01 maximum displ.: 0.2017259 α in ANC's #21, #36, #54, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -134.6069626 -0.134607E+03 0.278E-01 0.33 0.0 T 2 -134.6000976 0.686502E-02 0.422E-01 0.42 1.0 T 3 -134.6080957 -0.799814E-02 0.153E-01 0.29 1.0 T 4 -134.6085875 -0.491736E-03 0.135E-01 0.33 1.0 T 5 -134.6089865 -0.399034E-03 0.876E-02 0.32 1.0 T 6 -134.6092393 -0.252757E-03 0.451E-02 0.32 1.0 T 7 -134.6093136 -0.742815E-04 0.262E-02 0.31 1.0 T 8 -134.6093479 -0.343704E-04 0.158E-02 0.31 1.0 T 9 -134.6093513 -0.340519E-05 0.139E-02 0.31 1.0 T 10 -134.6093544 -0.311892E-05 0.872E-03 0.32 1.3 T 11 -134.6093567 -0.221289E-05 0.564E-03 0.32 2.1 T 12 -134.6093573 -0.666751E-06 0.380E-03 0.32 3.1 T 13 -134.6093578 -0.503448E-06 0.172E-03 0.32 6.8 T 14 -134.6093579 -0.626300E-07 0.933E-04 0.32 12.5 T 15 -134.6093579 -0.139044E-07 0.716E-04 0.32 16.2 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.028 sec * total energy : -132.9285407 Eh change -0.6744208E-02 Eh gradient norm : 0.0208390 Eh/α predicted -0.6713082E-02 ( -0.46%) displ. norm : 0.5173961 α lambda -0.4708027E-02 maximum displ.: 0.2051370 α in ANC's #21, #17, #12, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -134.6161200 -0.134616E+03 0.261E-01 0.34 0.0 T 2 -134.6104735 0.564652E-02 0.365E-01 0.49 1.0 T 3 -134.6166049 -0.613145E-02 0.155E-01 0.37 1.0 T 4 -134.6174736 -0.868653E-03 0.129E-01 0.37 1.0 T 5 -134.6179829 -0.509366E-03 0.771E-02 0.36 1.0 T 6 -134.6181950 -0.212088E-03 0.294E-02 0.36 1.0 T 7 -134.6182259 -0.308620E-04 0.167E-02 0.36 1.0 T 8 -134.6182367 -0.107984E-04 0.101E-02 0.36 1.2 T 9 -134.6182373 -0.560665E-06 0.836E-03 0.36 1.4 T 10 -134.6182385 -0.123068E-05 0.517E-03 0.36 2.2 T 11 -134.6182389 -0.465326E-06 0.423E-03 0.36 2.7 T 12 -134.6182395 -0.519217E-06 0.311E-03 0.36 3.7 T 13 -134.6182396 -0.171561E-06 0.120E-03 0.36 9.7 T 14 -134.6182397 -0.343119E-07 0.718E-04 0.36 16.2 T 15 -134.6182397 -0.392774E-08 0.552E-04 0.36 21.0 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.029 sec * total energy : -132.9314111 Eh change -0.2870481E-02 Eh gradient norm : 0.0214590 Eh/α predicted -0.2984164E-02 ( 3.96%) displ. norm : 0.5451940 α lambda -0.4241808E-02 maximum displ.: 0.1905771 α in ANC's #36, #21, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -134.6118796 -0.134612E+03 0.292E-01 0.25 0.0 T 2 -134.6083949 0.348466E-02 0.336E-01 0.39 1.0 T 3 -134.6113296 -0.293465E-02 0.190E-01 0.26 1.0 T 4 -134.6113534 -0.238386E-04 0.198E-01 0.27 1.0 T 5 -134.6135226 -0.216915E-02 0.767E-02 0.26 1.0 T 6 -134.6137194 -0.196822E-03 0.272E-02 0.27 1.0 T 7 -134.6137235 -0.412704E-05 0.164E-02 0.27 1.0 T 8 -134.6137329 -0.938634E-05 0.756E-03 0.26 1.5 T 9 -134.6137340 -0.105722E-05 0.632E-03 0.27 1.8 T 10 -134.6137344 -0.414001E-06 0.378E-03 0.27 3.1 T 11 -134.6137345 -0.168655E-06 0.309E-03 0.26 3.8 T 12 -134.6137348 -0.213291E-06 0.237E-03 0.27 4.9 T 13 -134.6137349 -0.168907E-06 0.143E-03 0.27 8.1 T 14 -134.6137350 -0.442506E-07 0.900E-04 0.27 12.9 T 15 -134.6137350 -0.190783E-07 0.651E-04 0.27 17.9 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.029 sec * total energy : -132.9330228 Eh change -0.1611673E-02 Eh gradient norm : 0.0252633 Eh/α predicted -0.2751303E-02 ( 70.71%) displ. norm : 0.3193340 α lambda -0.2696406E-02 maximum displ.: 0.1624564 α in ANC's #1, #14, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -134.6074844 -0.134607E+03 0.146E-01 0.35 0.0 T 2 -134.6072000 0.284403E-03 0.107E-01 0.32 1.0 T 3 -134.6056708 0.152914E-02 0.155E-01 0.33 1.0 T 4 -134.6069640 -0.129317E-02 0.103E-01 0.32 1.0 T 5 -134.6076109 -0.646954E-03 0.295E-02 0.32 1.0 T 6 -134.6076319 -0.209824E-04 0.103E-02 0.32 1.1 T 7 -134.6076348 -0.292953E-05 0.736E-03 0.32 1.6 T 8 -134.6076349 -0.620366E-07 0.512E-03 0.32 2.3 T 9 -134.6076355 -0.611213E-06 0.268E-03 0.32 4.3 T 10 -134.6076355 -0.218167E-07 0.231E-03 0.32 5.0 T 11 -134.6076356 -0.229095E-07 0.175E-03 0.32 6.6 T 12 -134.6076357 -0.118539E-06 0.907E-04 0.32 12.8 T 13 -134.6076357 -0.240061E-07 0.644E-04 0.32 18.0 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.9346054 Eh change -0.1582621E-02 Eh gradient norm : 0.0120879 Eh/α predicted -0.1485692E-02 ( -6.12%) displ. norm : 0.3350368 α lambda -0.1328787E-02 maximum displ.: 0.1619347 α in ANC's #1, #14, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -134.6063255 -0.134606E+03 0.105E-01 0.34 0.0 T 2 -134.6063373 -0.117736E-04 0.927E-02 0.34 1.0 T 3 -134.6063771 -0.398246E-04 0.643E-02 0.33 1.0 T 4 -134.6061473 0.229793E-03 0.587E-02 0.32 1.0 T 5 -134.6063014 -0.154119E-03 0.416E-02 0.33 1.0 T 6 -134.6064342 -0.132742E-03 0.897E-03 0.33 1.3 T 7 -134.6064348 -0.640571E-06 0.559E-03 0.33 2.1 T 8 -134.6064354 -0.573958E-06 0.346E-03 0.33 3.4 T 9 -134.6064354 0.202108E-07 0.311E-03 0.33 3.7 T 10 -134.6064356 -0.231914E-06 0.205E-03 0.33 5.7 T 11 -134.6064357 -0.650741E-07 0.154E-03 0.33 7.5 T 12 -134.6064358 -0.125071E-06 0.763E-04 0.33 15.2 T 13 -134.6064358 -0.807137E-08 0.532E-04 0.33 21.9 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.9353164 Eh change -0.7109785E-03 Eh gradient norm : 0.0125649 Eh/α predicted -0.7389768E-03 ( 3.94%) displ. norm : 0.3582611 α lambda -0.1040908E-02 maximum displ.: 0.1605113 α in ANC's #1, #17, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -134.6014307 -0.134601E+03 0.143E-01 0.29 0.0 T 2 -134.6007449 0.685746E-03 0.152E-01 0.42 1.0 T 3 -134.6011678 -0.422899E-03 0.117E-01 0.35 1.0 T 4 -134.6017930 -0.625197E-03 0.732E-02 0.34 1.0 T 5 -134.6020361 -0.243047E-03 0.488E-02 0.34 1.0 T 6 -134.6021020 -0.659112E-04 0.163E-02 0.35 1.0 T 7 -134.6021049 -0.294931E-05 0.671E-03 0.35 1.7 T 8 -134.6021062 -0.128720E-05 0.408E-03 0.35 2.8 T 9 -134.6021062 -0.239154E-08 0.360E-03 0.35 3.2 T 10 -134.6021066 -0.412653E-06 0.230E-03 0.35 5.0 T 11 -134.6021067 -0.120382E-06 0.166E-03 0.35 7.0 T 12 -134.6021068 -0.472754E-07 0.134E-03 0.35 8.7 T 13 -134.6021068 -0.420200E-07 0.723E-04 0.35 16.1 T 14 -134.6021068 -0.918789E-08 0.332E-04 0.35 35.1 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.029 sec * total energy : -132.9358781 Eh change -0.5617040E-03 Eh gradient norm : 0.0108139 Eh/α predicted -0.5872595E-03 ( 4.55%) displ. norm : 0.2754483 α lambda -0.6985249E-03 maximum displ.: 0.1136292 α in ANC's #1, #17, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -134.6050105 -0.134605E+03 0.879E-02 0.35 0.0 T 2 -134.6038357 0.117481E-02 0.121E-01 0.38 1.0 T 3 -134.6045601 -0.724454E-03 0.932E-02 0.36 1.0 T 4 -134.6052060 -0.645913E-03 0.379E-02 0.35 1.0 T 5 -134.6051810 0.250493E-04 0.275E-02 0.35 1.0 T 6 -134.6052312 -0.502353E-04 0.754E-03 0.35 1.5 T 7 -134.6052337 -0.251696E-05 0.438E-03 0.35 2.7 T 8 -134.6052338 -0.106930E-06 0.246E-03 0.35 4.7 T 9 -134.6052339 -0.101478E-06 0.187E-03 0.35 6.2 T 10 -134.6052340 -0.792637E-07 0.151E-03 0.35 7.7 T 11 -134.6052340 -0.286653E-07 0.105E-03 0.35 11.1 T 12 -134.6052341 -0.241085E-07 0.725E-04 0.35 16.0 T 13 -134.6052341 -0.918703E-08 0.503E-04 0.35 23.1 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.9363237 Eh change -0.4455568E-03 Eh gradient norm : 0.0088592 Eh/α predicted -0.3757626E-03 ( -15.66%) displ. norm : 0.2634148 α lambda -0.4925060E-03 maximum displ.: 0.1234948 α in ANC's #1, #9, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -134.6064654 -0.134606E+03 0.831E-02 0.34 0.0 T 2 -134.6055116 0.953792E-03 0.119E-01 0.39 1.0 T 3 -134.6062560 -0.744368E-03 0.748E-02 0.37 1.0 T 4 -134.6065886 -0.332593E-03 0.450E-02 0.35 1.0 T 5 -134.6066053 -0.167228E-04 0.230E-02 0.36 1.0 T 6 -134.6066379 -0.326290E-04 0.690E-03 0.36 1.7 T 7 -134.6066389 -0.101023E-05 0.505E-03 0.36 2.3 T 8 -134.6066391 -0.137969E-06 0.254E-03 0.36 4.6 T 9 -134.6066391 -0.763690E-07 0.202E-03 0.36 5.8 T 10 -134.6066392 -0.894085E-07 0.174E-03 0.36 6.7 T 11 -134.6066393 -0.447891E-07 0.113E-03 0.36 10.3 T 12 -134.6066393 -0.199780E-07 0.605E-04 0.36 19.2 T 13 -134.6066393 -0.966008E-08 0.456E-04 0.36 25.5 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.029 sec * total energy : -132.9366949 Eh change -0.3712415E-03 Eh gradient norm : 0.0075361 Eh/α predicted -0.2633406E-03 ( -29.06%) displ. norm : 0.3792172 α lambda -0.5235277E-03 maximum displ.: 0.1833877 α in ANC's #9, #1, #10, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -134.6050347 -0.134605E+03 0.115E-01 0.35 0.0 T 2 -134.6027496 0.228511E-02 0.171E-01 0.43 1.0 T 3 -134.6047211 -0.197154E-02 0.103E-01 0.40 1.0 T 4 -134.6053984 -0.677305E-03 0.588E-02 0.38 1.0 T 5 -134.6053417 0.567109E-04 0.370E-02 0.38 1.0 T 6 -134.6054455 -0.103837E-03 0.914E-03 0.38 1.3 T 7 -134.6054477 -0.216707E-05 0.543E-03 0.39 2.1 T 8 -134.6054478 -0.568380E-07 0.307E-03 0.39 3.8 T 9 -134.6054479 -0.151697E-06 0.226E-03 0.39 5.1 T 10 -134.6054481 -0.142871E-06 0.174E-03 0.39 6.7 T 11 -134.6054481 -0.493449E-07 0.144E-03 0.39 8.1 T 12 -134.6054482 -0.482796E-07 0.616E-04 0.39 18.9 T 13 -134.6054482 -0.962524E-08 0.338E-04 0.38 34.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.029 sec * total energy : -132.9370741 Eh change -0.3792312E-03 Eh gradient norm : 0.0077488 Eh/α predicted -0.2994082E-03 ( -21.05%) displ. norm : 0.3401412 α lambda -0.4009855E-03 maximum displ.: 0.1861013 α in ANC's #9, #1, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -134.6044165 -0.134604E+03 0.949E-02 0.38 0.0 T 2 -134.6040623 0.354223E-03 0.919E-02 0.44 1.0 T 3 -134.6039074 0.154860E-03 0.934E-02 0.41 1.0 T 4 -134.6044748 -0.567434E-03 0.598E-02 0.40 1.0 T 5 -134.6045888 -0.113930E-03 0.312E-02 0.41 1.0 T 6 -134.6046298 -0.410714E-04 0.922E-03 0.41 1.3 T 7 -134.6046314 -0.154107E-05 0.643E-03 0.41 1.8 T 8 -134.6046316 -0.161663E-06 0.384E-03 0.41 3.0 T 9 -134.6046318 -0.204876E-06 0.310E-03 0.41 3.8 T 10 -134.6046320 -0.214620E-06 0.261E-03 0.41 4.5 T 11 -134.6046321 -0.103321E-06 0.159E-03 0.41 7.3 T 12 -134.6046322 -0.955726E-07 0.810E-04 0.41 14.4 T 13 -134.6046322 -0.174266E-07 0.583E-04 0.41 19.9 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.029 sec * total energy : -132.9373543 Eh change -0.2801760E-03 Eh gradient norm : 0.0069644 Eh/α predicted -0.2236909E-03 ( -20.16%) displ. norm : 0.3469245 α lambda -0.3052221E-03 maximum displ.: 0.2015904 α in ANC's #9, #1, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -134.6022235 -0.134602E+03 0.101E-01 0.39 0.0 T 2 -134.6022279 -0.435950E-05 0.809E-02 0.45 1.0 T 3 -134.6023593 -0.131454E-03 0.609E-02 0.42 1.0 T 4 -134.6023521 0.725201E-05 0.427E-02 0.42 1.0 T 5 -134.6023469 0.521875E-05 0.389E-02 0.42 1.0 T 6 -134.6024259 -0.790902E-04 0.113E-02 0.43 1.0 T 7 -134.6024328 -0.682992E-05 0.531E-03 0.42 2.2 T 8 -134.6024335 -0.769508E-06 0.263E-03 0.42 4.4 T 9 -134.6024337 -0.132246E-06 0.219E-03 0.42 5.3 T 10 -134.6024337 -0.689964E-07 0.160E-03 0.42 7.3 T 11 -134.6024338 -0.310679E-07 0.112E-03 0.42 10.4 T 12 -134.6024338 -0.234964E-07 0.925E-04 0.42 12.6 T 13 -134.6024338 -0.278125E-07 0.391E-04 0.42 29.7 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.029 sec * total energy : -132.9375374 Eh change -0.1830555E-03 Eh gradient norm : 0.0082562 Eh/α predicted -0.1709796E-03 ( -6.60%) displ. norm : 0.2771714 α lambda -0.4109683E-03 maximum displ.: 0.1535480 α in ANC's #9, #5, #15, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -134.6034612 -0.134603E+03 0.952E-02 0.41 0.0 T 2 -134.6026711 0.790138E-03 0.129E-01 0.45 1.0 T 3 -134.6033023 -0.631212E-03 0.838E-02 0.45 1.0 T 4 -134.6036497 -0.347461E-03 0.470E-02 0.43 1.0 T 5 -134.6037183 -0.685217E-04 0.308E-02 0.44 1.0 T 6 -134.6037345 -0.162625E-04 0.116E-02 0.44 1.0 T 7 -134.6037359 -0.134095E-05 0.102E-02 0.43 1.1 T 8 -134.6037374 -0.158152E-05 0.671E-03 0.43 1.7 T 9 -134.6037383 -0.898105E-06 0.496E-03 0.44 2.3 T 10 -134.6037389 -0.552661E-06 0.418E-03 0.43 2.8 T 11 -134.6037392 -0.322592E-06 0.255E-03 0.43 4.6 T 12 -134.6037393 -0.106410E-06 0.131E-03 0.43 8.9 T 13 -134.6037394 -0.770257E-07 0.586E-04 0.43 19.8 T 14 -134.6037394 -0.160439E-07 0.277E-04 0.43 41.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.029 sec * total energy : -132.9376942 Eh change -0.1568467E-03 Eh gradient norm : 0.0095092 Eh/α predicted -0.2212719E-03 ( 41.08%) displ. norm : 0.2221875 α lambda -0.2303345E-03 maximum displ.: 0.1187302 α in ANC's #9, #1, #4, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -134.6004591 -0.134600E+03 0.700E-02 0.43 0.0 T 2 -134.6003673 0.918159E-04 0.734E-02 0.45 1.0 T 3 -134.6004032 -0.359661E-04 0.545E-02 0.45 1.0 T 4 -134.6003801 0.231711E-04 0.480E-02 0.44 1.0 T 5 -134.6005029 -0.122791E-03 0.218E-02 0.44 1.0 T 6 -134.6005299 -0.270651E-04 0.892E-03 0.44 1.3 T 7 -134.6005305 -0.602037E-06 0.397E-03 0.44 2.9 T 8 -134.6005307 -0.163205E-06 0.287E-03 0.44 4.0 T 9 -134.6005309 -0.176473E-06 0.226E-03 0.44 5.1 T 10 -134.6005309 -0.415647E-07 0.172E-03 0.44 6.7 T 11 -134.6005310 -0.639693E-07 0.121E-03 0.44 9.6 T 12 -134.6005310 -0.385722E-07 0.829E-04 0.44 14.0 T 13 -134.6005310 -0.179196E-07 0.357E-04 0.44 32.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.029 sec * total energy : -132.9378108 Eh change -0.1165661E-03 Eh gradient norm : 0.0065000 Eh/α predicted -0.1208564E-03 ( 3.68%) displ. norm : 0.1185886 α lambda -0.1826498E-03 maximum displ.: 0.0401259 α in ANC's #10, #12, #11, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -134.6025661 -0.134603E+03 0.427E-02 0.45 0.0 T 2 -134.6017561 0.810012E-03 0.906E-02 0.44 1.0 T 3 -134.6026232 -0.867137E-03 0.283E-02 0.44 1.0 T 4 -134.6026163 0.695285E-05 0.282E-02 0.44 1.0 T 5 -134.6026454 -0.291051E-04 0.652E-03 0.44 1.8 T 6 -134.6026462 -0.815403E-06 0.366E-03 0.44 3.2 T 7 -134.6026464 -0.197289E-06 0.278E-03 0.44 4.2 T 8 -134.6026465 -0.104356E-06 0.168E-03 0.44 6.9 T 9 -134.6026465 -0.314431E-07 0.142E-03 0.44 8.2 T 10 -134.6026466 -0.375493E-07 0.104E-03 0.44 11.1 T 11 -134.6026466 -0.852373E-08 0.749E-04 0.44 15.5 T 12 -134.6026466 -0.233346E-07 0.368E-04 0.44 31.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -132.9379274 Eh change -0.1165849E-03 Eh gradient norm : 0.0045082 Eh/α predicted -0.9261360E-04 ( -20.56%) displ. norm : 0.1870619 α lambda -0.1909816E-03 maximum displ.: 0.0656107 α in ANC's #5, #3, #21, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -134.6027749 -0.134603E+03 0.650E-02 0.44 0.0 T 2 -134.6022250 0.549881E-03 0.886E-02 0.44 1.0 T 3 -134.6026315 -0.406512E-03 0.571E-02 0.44 1.0 T 4 -134.6028313 -0.199768E-03 0.322E-02 0.44 1.0 T 5 -134.6028387 -0.743070E-05 0.113E-02 0.44 1.0 T 6 -134.6028445 -0.582285E-05 0.650E-03 0.44 1.8 T 7 -134.6028455 -0.100554E-05 0.394E-03 0.44 2.9 T 8 -134.6028459 -0.326922E-06 0.226E-03 0.44 5.1 T 9 -134.6028460 -0.110604E-06 0.169E-03 0.44 6.9 T 10 -134.6028460 -0.499998E-07 0.136E-03 0.44 8.6 T 11 -134.6028460 -0.296491E-07 0.108E-03 0.44 10.8 T 12 -134.6028461 -0.300704E-07 0.500E-04 0.44 23.2 T 13 -134.6028461 -0.436134E-08 0.307E-04 0.44 37.9 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.9380518 Eh change -0.1243894E-03 Eh gradient norm : 0.0040624 Eh/α predicted -0.9883477E-04 ( -20.54%) displ. norm : 0.2728628 α lambda -0.1410446E-03 maximum displ.: 0.1125252 α in ANC's #1, #9, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -134.6016287 -0.134602E+03 0.909E-02 0.43 0.0 T 2 -134.6011941 0.434561E-03 0.975E-02 0.45 1.0 T 3 -134.6011509 0.431839E-04 0.953E-02 0.45 1.0 T 4 -134.6016604 -0.509484E-03 0.428E-02 0.43 1.0 T 5 -134.6017453 -0.848490E-04 0.220E-02 0.44 1.0 T 6 -134.6017563 -0.109798E-04 0.619E-03 0.45 1.9 T 7 -134.6017566 -0.342488E-06 0.509E-03 0.44 2.3 T 8 -134.6017571 -0.531191E-06 0.180E-03 0.44 6.5 T 9 -134.6017572 -0.863147E-07 0.936E-04 0.44 12.4 T 10 -134.6017572 -0.200152E-07 0.649E-04 0.44 17.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.9381436 Eh change -0.9186529E-04 Eh gradient norm : 0.0048321 Eh/α predicted -0.7577442E-04 ( -17.52%) displ. norm : 0.2183151 α lambda -0.1386268E-03 maximum displ.: 0.1003834 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -134.6006078 -0.134601E+03 0.752E-02 0.44 0.0 T 2 -134.6005580 0.497801E-04 0.594E-02 0.46 1.0 T 3 -134.6003746 0.183377E-03 0.744E-02 0.46 1.0 T 4 -134.6005776 -0.202922E-03 0.433E-02 0.45 1.0 T 5 -134.6006922 -0.114662E-03 0.189E-02 0.45 1.0 T 6 -134.6007058 -0.135648E-04 0.769E-03 0.45 1.5 T 7 -134.6007068 -0.100082E-05 0.593E-03 0.45 2.0 T 8 -134.6007073 -0.473233E-06 0.308E-03 0.45 3.8 T 9 -134.6007074 -0.106321E-06 0.234E-03 0.45 5.0 T 10 -134.6007075 -0.135682E-06 0.176E-03 0.45 6.6 T 11 -134.6007076 -0.667359E-07 0.142E-03 0.45 8.2 T 12 -134.6007076 -0.224076E-07 0.843E-04 0.45 13.8 T 13 -134.6007076 -0.197650E-07 0.470E-04 0.45 24.7 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.9382261 Eh change -0.8251747E-04 Eh gradient norm : 0.0035258 Eh/α predicted -0.7262110E-04 ( -11.99%) displ. norm : 0.2313788 α lambda -0.9514378E-04 maximum displ.: 0.1037286 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -134.5991717 -0.134599E+03 0.842E-02 0.44 0.0 T 2 -134.5991980 -0.262973E-04 0.595E-02 0.46 1.0 T 3 -134.5992171 -0.190272E-04 0.540E-02 0.45 1.0 T 4 -134.5991316 0.854720E-04 0.440E-02 0.45 1.0 T 5 -134.5992382 -0.106601E-03 0.332E-02 0.45 1.0 T 6 -134.5992983 -0.601316E-04 0.705E-03 0.45 1.6 T 7 -134.5992996 -0.123625E-05 0.487E-03 0.45 2.4 T 8 -134.5992997 -0.180995E-06 0.231E-03 0.45 5.0 T 9 -134.5992999 -0.104480E-06 0.159E-03 0.45 7.3 T 10 -134.5992999 -0.520513E-07 0.132E-03 0.45 8.8 T 11 -134.5992999 -0.153330E-07 0.105E-03 0.45 11.0 T 12 -134.5992999 -0.104922E-07 0.694E-04 0.45 16.7 T 13 -134.5993000 -0.246751E-07 0.390E-04 0.45 29.8 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.9382789 Eh change -0.5272108E-04 Eh gradient norm : 0.0041146 Eh/α predicted -0.5012257E-04 ( -4.93%) displ. norm : 0.1327280 α lambda -0.9930760E-04 maximum displ.: 0.0627005 α in ANC's #5, #2, #3, ... * RMSD in coord.: 0.4822173 α energy gain -0.3163983E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.7479611048578180E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010028 0.010327 0.010455 0.010649 0.010687 0.011531 0.012030 0.012051 0.012454 0.012639 0.012759 Highest eigenvalues 2.148341 2.162503 2.240132 2.284484 2.297586 2.378788 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -134.6006604 -0.134601E+03 0.423E-02 0.46 0.0 T 2 -134.6004818 0.178582E-03 0.512E-02 0.46 1.0 T 3 -134.6005301 -0.483251E-04 0.456E-02 0.46 1.0 T 4 -134.6007109 -0.180808E-03 0.209E-02 0.46 1.0 T 5 -134.6007096 0.128423E-05 0.115E-02 0.46 1.0 T 6 -134.6007152 -0.553709E-05 0.431E-03 0.46 2.7 T 7 -134.6007158 -0.583665E-06 0.224E-03 0.46 5.2 T 8 -134.6007158 -0.245836E-07 0.133E-03 0.46 8.8 T 9 -134.6007158 -0.342083E-07 0.110E-03 0.46 10.5 T 10 -134.6007158 -0.162839E-07 0.872E-04 0.46 13.3 T 11 -134.6007159 -0.117954E-07 0.624E-04 0.46 18.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.029 sec * total energy : -132.9383380 Eh change -0.5911873E-04 Eh gradient norm : 0.0058183 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0506571 α lambda -0.2221246E-04 maximum displ.: 0.0211412 α in ANC's #7, #2, #3, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -134.6002126 -0.134600E+03 0.160E-02 0.46 0.0 T 2 -134.6002096 0.293442E-05 0.173E-02 0.46 1.0 T 3 -134.6002103 -0.690507E-06 0.106E-02 0.46 1.1 T 4 -134.6001999 0.104304E-04 0.145E-02 0.46 1.0 T 5 -134.6002159 -0.159863E-04 0.389E-03 0.46 3.0 T 6 -134.6002161 -0.228712E-06 0.165E-03 0.46 7.0 T 7 -134.6002162 -0.997200E-07 0.116E-03 0.46 10.0 T 8 -134.6002163 -0.548842E-07 0.545E-04 0.46 21.3 T 9 -134.6002163 -0.232396E-08 0.424E-04 0.46 27.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.9383813 Eh change -0.4333241E-04 Eh gradient norm : 0.0020755 Eh/α predicted -0.3199907E-04 ( -26.15%) displ. norm : 0.1120326 α lambda -0.7620645E-04 maximum displ.: 0.0540952 α in ANC's #7, #2, #9, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -134.5996206 -0.134600E+03 0.276E-02 0.45 0.0 T 2 -134.5995850 0.355636E-04 0.319E-02 0.45 1.0 T 3 -134.5995935 -0.848476E-05 0.246E-02 0.45 1.0 T 4 -134.5996107 -0.171749E-04 0.186E-02 0.45 1.0 T 5 -134.5996318 -0.211530E-04 0.663E-03 0.45 1.8 T 6 -134.5996324 -0.620292E-06 0.198E-03 0.45 5.9 T 7 -134.5996325 -0.604363E-07 0.134E-03 0.45 8.7 T 8 -134.5996326 -0.557459E-07 0.959E-04 0.45 12.1 T 9 -134.5996326 -0.188815E-07 0.757E-04 0.45 15.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.9384286 Eh change -0.4725301E-04 Eh gradient norm : 0.0043789 Eh/α predicted -0.3858162E-04 ( -18.35%) displ. norm : 0.1121381 α lambda -0.4523141E-04 maximum displ.: 0.0552377 α in ANC's #7, #2, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -134.5998347 -0.134600E+03 0.241E-02 0.45 0.0 T 2 -134.5998330 0.170188E-05 0.168E-02 0.45 1.0 T 3 -134.5998080 0.249640E-04 0.253E-02 0.45 1.0 T 4 -134.5998222 -0.141660E-04 0.140E-02 0.45 1.0 T 5 -134.5998365 -0.143347E-04 0.355E-03 0.45 3.3 T 6 -134.5998372 -0.675697E-06 0.173E-03 0.45 6.7 T 7 -134.5998372 -0.406746E-07 0.143E-03 0.45 8.2 T 8 -134.5998373 -0.270849E-07 0.654E-04 0.45 17.8 T 9 -134.5998373 -0.598573E-08 0.589E-04 0.45 19.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.9384652 Eh change -0.3661634E-04 Eh gradient norm : 0.0047225 Eh/α predicted -0.2290335E-04 ( -37.45%) displ. norm : 0.1941539 α lambda -0.7243660E-04 maximum displ.: 0.0939854 α in ANC's #7, #2, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -134.6003371 -0.134600E+03 0.403E-02 0.45 0.0 T 2 -134.6003285 0.861655E-05 0.241E-02 0.45 1.0 T 3 -134.6000514 0.277104E-03 0.505E-02 0.45 1.0 T 4 -134.6003298 -0.278419E-03 0.227E-02 0.45 1.0 T 5 -134.6003434 -0.135738E-04 0.549E-03 0.45 2.1 T 6 -134.6003446 -0.124035E-05 0.374E-03 0.45 3.1 T 7 -134.6003450 -0.344873E-06 0.200E-03 0.45 5.8 T 8 -134.6003450 -0.390214E-07 0.869E-04 0.45 13.4 T 9 -134.6003450 -0.909185E-08 0.763E-04 0.45 15.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.9385210 Eh change -0.5578284E-04 Eh gradient norm : 0.0030272 Eh/α predicted -0.3763007E-04 ( -32.54%) displ. norm : 0.2277587 α lambda -0.6561023E-04 maximum displ.: 0.1084114 α in ANC's #7, #2, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -134.6006129 -0.134601E+03 0.476E-02 0.45 0.0 T 2 -134.6005594 0.535136E-04 0.339E-02 0.45 1.0 T 3 -134.6000789 0.480470E-03 0.732E-02 0.45 1.0 T 4 -134.6006225 -0.543558E-03 0.238E-02 0.45 1.0 T 5 -134.6006242 -0.171261E-05 0.671E-03 0.45 1.7 T 6 -134.6006264 -0.217132E-05 0.458E-03 0.45 2.5 T 7 -134.6006268 -0.404692E-06 0.241E-03 0.45 4.8 T 8 -134.6006269 -0.750431E-07 0.113E-03 0.45 10.3 T 9 -134.6006269 -0.167171E-07 0.927E-04 0.45 12.5 T 10 -134.6006269 -0.134461E-07 0.826E-04 0.45 14.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.9385710 Eh change -0.5007249E-04 Eh gradient norm : 0.0019163 Eh/α predicted -0.3451205E-04 ( -31.08%) displ. norm : 0.3657705 α lambda -0.5688819E-04 maximum displ.: 0.1692023 α in ANC's #7, #3, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -134.6004472 -0.134600E+03 0.790E-02 0.45 0.0 T 2 -134.6003029 0.144298E-03 0.582E-02 0.46 1.0 T 3 -134.5993035 0.999474E-03 0.112E-01 0.45 1.0 T 4 -134.6004551 -0.115166E-02 0.480E-02 0.45 1.0 T 5 -134.6004803 -0.252021E-04 0.105E-02 0.45 1.1 T 6 -134.6004839 -0.358395E-05 0.818E-03 0.45 1.4 T 7 -134.6004851 -0.122551E-05 0.383E-03 0.45 3.0 T 8 -134.6004853 -0.188840E-06 0.187E-03 0.45 6.2 T 9 -134.6004854 -0.480354E-07 0.158E-03 0.45 7.3 T 10 -134.6004854 -0.368583E-07 0.131E-03 0.45 8.9 T 11 -134.6004854 -0.233493E-07 0.892E-04 0.45 13.0 T 12 -134.6004855 -0.449369E-07 0.475E-04 0.45 24.5 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.029 sec * total energy : -132.9386265 Eh change -0.5544549E-04 Eh gradient norm : 0.0027717 Eh/α predicted -0.3013632E-04 ( -45.65%) displ. norm : 0.1444112 α lambda -0.3977625E-04 maximum displ.: 0.0661109 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -134.6009042 -0.134601E+03 0.318E-02 0.45 0.0 T 2 -134.6009051 -0.963472E-06 0.214E-02 0.46 1.0 T 3 -134.6009032 0.192295E-05 0.233E-02 0.46 1.0 T 4 -134.6009037 -0.472448E-06 0.107E-02 0.46 1.1 T 5 -134.6009052 -0.152047E-05 0.881E-03 0.46 1.3 T 6 -134.6009104 -0.522199E-05 0.325E-03 0.46 3.6 T 7 -134.6009109 -0.461608E-06 0.190E-03 0.46 6.1 T 8 -134.6009109 -0.405420E-07 0.639E-04 0.46 18.2 T 9 -134.6009109 -0.129083E-07 0.439E-04 0.46 26.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.9386602 Eh change -0.3368103E-04 Eh gradient norm : 0.0032344 Eh/α predicted -0.2030303E-04 ( -39.72%) displ. norm : 0.2980784 α lambda -0.8056172E-04 maximum displ.: 0.1403081 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -134.6004776 -0.134600E+03 0.710E-02 0.45 0.0 T 2 -134.6004606 0.169865E-04 0.535E-02 0.46 1.0 T 3 -134.6003564 0.104225E-03 0.657E-02 0.46 1.0 T 4 -134.6003819 -0.255081E-04 0.440E-02 0.45 1.0 T 5 -134.6004994 -0.117459E-03 0.192E-02 0.46 1.0 T 6 -134.6005222 -0.228640E-04 0.643E-03 0.46 1.8 T 7 -134.6005232 -0.977825E-06 0.382E-03 0.46 3.0 T 8 -134.6005233 -0.110489E-06 0.153E-03 0.46 7.6 T 9 -134.6005234 -0.791021E-07 0.936E-04 0.46 12.4 T 10 -134.6005234 -0.143806E-07 0.700E-04 0.46 16.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.9387182 Eh change -0.5799366E-04 Eh gradient norm : 0.0029423 Eh/α predicted -0.4387323E-04 ( -24.35%) displ. norm : 0.2611543 α lambda -0.5676690E-04 maximum displ.: 0.1306638 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -134.5996112 -0.134600E+03 0.586E-02 0.46 0.0 T 2 -134.5995227 0.885086E-04 0.568E-02 0.46 1.0 T 3 -134.5994482 0.744261E-04 0.595E-02 0.46 1.0 T 4 -134.5995744 -0.126190E-03 0.345E-02 0.46 1.0 T 5 -134.5996390 -0.645276E-04 0.159E-02 0.46 1.0 T 6 -134.5996492 -0.102343E-04 0.492E-03 0.46 2.4 T 7 -134.5996496 -0.411100E-06 0.297E-03 0.46 3.9 T 8 -134.5996497 -0.125527E-06 0.126E-03 0.46 9.2 T 9 -134.5996498 -0.434175E-07 0.755E-04 0.46 15.4 T 10 -134.5996498 -0.633634E-08 0.585E-04 0.46 19.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.9387589 Eh change -0.4075105E-04 Eh gradient norm : 0.0028534 Eh/α predicted -0.3032288E-04 ( -25.59%) displ. norm : 0.2101301 α lambda -0.4828767E-04 maximum displ.: 0.1138755 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -134.5991695 -0.134599E+03 0.533E-02 0.46 0.0 T 2 -134.5989900 0.179544E-03 0.647E-02 0.46 1.0 T 3 -134.5990639 -0.739242E-04 0.509E-02 0.47 1.0 T 4 -134.5991943 -0.130442E-03 0.248E-02 0.46 1.0 T 5 -134.5992190 -0.246199E-04 0.159E-02 0.46 1.0 T 6 -134.5992261 -0.710518E-05 0.446E-03 0.46 2.6 T 7 -134.5992264 -0.356041E-06 0.261E-03 0.46 4.5 T 8 -134.5992267 -0.246752E-06 0.107E-03 0.46 10.9 T 9 -134.5992267 -0.189552E-07 0.705E-04 0.46 16.5 T 10 -134.5992267 -0.635512E-08 0.533E-04 0.46 21.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.9387945 Eh change -0.3560922E-04 Eh gradient norm : 0.0021195 Eh/α predicted -0.2521012E-04 ( -29.20%) displ. norm : 0.2309535 α lambda -0.4486841E-04 maximum displ.: 0.1237237 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -134.5981394 -0.134598E+03 0.549E-02 0.46 0.0 T 2 -134.5979640 0.175308E-03 0.697E-02 0.46 1.0 T 3 -134.5980548 -0.907971E-04 0.483E-02 0.47 1.0 T 4 -134.5981326 -0.777181E-04 0.295E-02 0.46 1.0 T 5 -134.5981758 -0.432662E-04 0.158E-02 0.46 1.0 T 6 -134.5981879 -0.120387E-04 0.422E-03 0.46 2.8 T 7 -134.5981881 -0.245420E-06 0.288E-03 0.46 4.0 T 8 -134.5981884 -0.319296E-06 0.128E-03 0.46 9.1 T 9 -134.5981885 -0.471243E-07 0.833E-04 0.46 14.0 T 10 -134.5981885 -0.113816E-07 0.683E-04 0.46 17.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.9388263 Eh change -0.3180956E-04 Eh gradient norm : 0.0024080 Eh/α predicted -0.2363158E-04 ( -25.71%) displ. norm : 0.1520750 α lambda -0.4017238E-04 maximum displ.: 0.0866427 α in ANC's #4, #5, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -134.5985770 -0.134599E+03 0.381E-02 0.46 0.0 T 2 -134.5984430 0.133970E-03 0.562E-02 0.46 1.0 T 3 -134.5985536 -0.110640E-03 0.322E-02 0.47 1.0 T 4 -134.5986004 -0.467646E-04 0.169E-02 0.46 1.0 T 5 -134.5986072 -0.679981E-05 0.127E-02 0.47 1.0 T 6 -134.5986157 -0.849979E-05 0.313E-03 0.47 3.7 T 7 -134.5986159 -0.179388E-06 0.253E-03 0.47 4.6 T 8 -134.5986160 -0.978802E-07 0.120E-03 0.47 9.7 T 9 -134.5986160 -0.382997E-07 0.832E-04 0.47 14.0 T 10 -134.5986160 -0.102639E-07 0.731E-04 0.47 15.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.9388511 Eh change -0.2479979E-04 Eh gradient norm : 0.0017840 Eh/α predicted -0.2055547E-04 ( -17.11%) displ. norm : 0.3342271 α lambda -0.3399062E-04 maximum displ.: 0.1744825 α in ANC's #4, #7, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -134.5959307 -0.134596E+03 0.778E-02 0.46 0.0 T 2 -134.5959131 0.176039E-04 0.682E-02 0.47 1.0 T 3 -134.5958620 0.510562E-04 0.700E-02 0.47 1.0 T 4 -134.5958504 0.116451E-04 0.388E-02 0.46 1.0 T 5 -134.5959298 -0.794175E-04 0.250E-02 0.47 1.0 T 6 -134.5959845 -0.546803E-04 0.611E-03 0.47 1.9 T 7 -134.5959848 -0.329753E-06 0.461E-03 0.47 2.5 T 8 -134.5959853 -0.513476E-06 0.190E-03 0.47 6.1 T 9 -134.5959854 -0.788889E-07 0.138E-03 0.47 8.4 T 10 -134.5959854 -0.234492E-07 0.113E-03 0.47 10.3 T 11 -134.5959855 -0.985079E-08 0.837E-04 0.47 13.9 T 12 -134.5959855 -0.892516E-08 0.544E-04 0.47 21.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -132.9388744 Eh change -0.2329880E-04 Eh gradient norm : 0.0046064 Eh/α predicted -0.1784644E-04 ( -23.40%) displ. norm : 0.0786429 α lambda -0.3092104E-04 maximum displ.: 0.0379499 α in ANC's #4, #5, #6, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -134.5965206 -0.134597E+03 0.161E-02 0.47 0.0 T 2 -134.5965175 0.303927E-05 0.127E-02 0.47 1.0 T 3 -134.5965035 0.140336E-04 0.154E-02 0.47 1.0 T 4 -134.5965145 -0.109626E-04 0.127E-02 0.47 1.0 T 5 -134.5965237 -0.928141E-05 0.447E-03 0.47 2.6 T 6 -134.5965241 -0.356063E-06 0.119E-03 0.47 9.8 T 7 -134.5965241 -0.391392E-07 0.102E-03 0.47 11.4 T 8 -134.5965241 -0.104879E-07 0.446E-04 0.47 26.1 T 9 -134.5965242 -0.293585E-08 0.348E-04 0.47 33.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.9389003 Eh change -0.2587372E-04 Eh gradient norm : 0.0030746 Eh/α predicted -0.1555908E-04 ( -39.87%) displ. norm : 0.2717296 α lambda -0.7560277E-04 maximum displ.: 0.1345844 α in ANC's #4, #7, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -134.5968067 -0.134597E+03 0.565E-02 0.47 0.0 T 2 -134.5967046 0.102121E-03 0.488E-02 0.48 1.0 T 3 -134.5964606 0.244025E-03 0.664E-02 0.47 1.0 T 4 -134.5968009 -0.340261E-03 0.394E-02 0.47 1.0 T 5 -134.5968337 -0.328389E-04 0.104E-02 0.47 1.1 T 6 -134.5968376 -0.391830E-05 0.471E-03 0.47 2.5 T 7 -134.5968380 -0.423037E-06 0.358E-03 0.47 3.2 T 8 -134.5968382 -0.169778E-06 0.115E-03 0.47 10.1 T 9 -134.5968382 -0.205698E-07 0.967E-04 0.47 12.0 T 10 -134.5968382 -0.104187E-07 0.806E-04 0.47 14.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.9389540 Eh change -0.5374168E-04 Eh gradient norm : 0.0022967 Eh/α predicted -0.4059873E-04 ( -24.46%) displ. norm : 0.3459331 α lambda -0.5154535E-04 maximum displ.: 0.1785664 α in ANC's #4, #7, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -134.5956614 -0.134596E+03 0.740E-02 0.48 0.0 T 2 -134.5956311 0.303639E-04 0.494E-02 0.48 1.0 T 3 -134.5952319 0.399120E-03 0.773E-02 0.47 1.0 T 4 -134.5955592 -0.327228E-03 0.534E-02 0.48 1.0 T 5 -134.5957020 -0.142841E-03 0.141E-02 0.48 1.0 T 6 -134.5957039 -0.186554E-05 0.655E-03 0.48 1.8 T 7 -134.5957042 -0.373839E-06 0.439E-03 0.48 2.6 T 8 -134.5957044 -0.168938E-06 0.153E-03 0.48 7.6 T 9 -134.5957045 -0.576956E-07 0.114E-03 0.48 10.2 T 10 -134.5957045 -0.211355E-07 0.897E-04 0.48 13.0 T 11 -134.5957045 -0.980262E-08 0.667E-04 0.48 17.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.029 sec * total energy : -132.9389864 Eh change -0.3231220E-04 Eh gradient norm : 0.0033432 Eh/α predicted -0.2886174E-04 ( -10.68%) displ. norm : 0.1410561 α lambda -0.3356526E-04 maximum displ.: 0.0686064 α in ANC's #7, #4, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -134.5967145 -0.134597E+03 0.328E-02 0.48 0.0 T 2 -134.5967127 0.176056E-05 0.237E-02 0.48 1.0 T 3 -134.5966922 0.204819E-04 0.281E-02 0.48 1.0 T 4 -134.5966934 -0.117162E-05 0.208E-02 0.48 1.0 T 5 -134.5967221 -0.287338E-04 0.701E-03 0.48 1.7 T 6 -134.5967237 -0.152231E-05 0.272E-03 0.48 4.3 T 7 -134.5967237 -0.767831E-07 0.191E-03 0.48 6.1 T 8 -134.5967238 -0.351282E-07 0.754E-04 0.48 15.4 T 9 -134.5967238 -0.333805E-07 0.433E-04 0.48 26.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.029 sec * total energy : -132.9390127 Eh change -0.2635426E-04 Eh gradient norm : 0.0024867 Eh/α predicted -0.1711738E-04 ( -35.05%) displ. norm : 0.2604036 α lambda -0.5727461E-04 maximum displ.: 0.1412311 α in ANC's #7, #4, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -134.5972048 -0.134597E+03 0.645E-02 0.48 0.0 T 2 -134.5972172 -0.123833E-04 0.378E-02 0.49 1.0 T 3 -134.5971631 0.540443E-04 0.513E-02 0.48 1.0 T 4 -134.5971889 -0.257799E-04 0.274E-02 0.48 1.0 T 5 -134.5972252 -0.362697E-04 0.168E-02 0.48 1.0 T 6 -134.5972385 -0.133020E-04 0.629E-03 0.48 1.8 T 7 -134.5972396 -0.111477E-05 0.338E-03 0.48 3.4 T 8 -134.5972397 -0.720770E-07 0.155E-03 0.48 7.5 T 9 -134.5972398 -0.123031E-06 0.845E-04 0.48 13.8 T 10 -134.5972398 -0.139825E-07 0.670E-04 0.48 17.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.9390561 Eh change -0.4340586E-04 Eh gradient norm : 0.0022350 Eh/α predicted -0.3058041E-04 ( -29.55%) displ. norm : 0.2604139 α lambda -0.7327562E-04 maximum displ.: 0.1495824 α in ANC's #7, #4, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -134.5984532 -0.134598E+03 0.820E-02 0.48 0.0 T 2 -134.5984459 0.729897E-05 0.504E-02 0.49 1.0 T 3 -134.5980823 0.363620E-03 0.897E-02 0.48 1.0 T 4 -134.5984188 -0.336505E-03 0.383E-02 0.49 1.0 T 5 -134.5985037 -0.848194E-04 0.138E-02 0.49 1.0 T 6 -134.5985064 -0.277990E-05 0.644E-03 0.49 1.8 T 7 -134.5985076 -0.119709E-05 0.322E-03 0.49 3.6 T 8 -134.5985079 -0.317055E-06 0.155E-03 0.49 7.5 T 9 -134.5985080 -0.287924E-07 0.112E-03 0.49 10.4 T 10 -134.5985080 -0.246370E-07 0.822E-04 0.49 14.1 T 11 -134.5985080 -0.764501E-08 0.710E-04 0.49 16.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.029 sec * total energy : -132.9391114 Eh change -0.5526850E-04 Eh gradient norm : 0.0044463 Eh/α predicted -0.3912418E-04 ( -29.21%) displ. norm : 0.4538993 α lambda -0.9798448E-04 maximum displ.: 0.2695637 α in ANC's #7, #4, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -134.5958413 -0.134596E+03 0.139E-01 0.49 0.0 T 2 -134.5955327 0.308640E-03 0.956E-02 0.50 1.0 T 3 -134.5928625 0.267020E-02 0.199E-01 0.48 1.0 T 4 -134.5959643 -0.310182E-02 0.536E-02 0.49 1.0 T 5 -134.5960082 -0.439171E-04 0.201E-02 0.49 1.0 T 6 -134.5960076 0.662585E-06 0.115E-02 0.49 1.0 T 7 -134.5960112 -0.364444E-05 0.660E-03 0.49 1.8 T 8 -134.5960111 0.101399E-06 0.312E-03 0.49 3.7 T 9 -134.5960116 -0.485696E-06 0.161E-03 0.49 7.2 T 10 -134.5960117 -0.628225E-07 0.123E-03 0.49 9.5 T 11 -134.5960117 -0.759184E-08 0.959E-04 0.49 12.1 T 12 -134.5960117 -0.190889E-07 0.576E-04 0.49 20.2 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.029 sec * total energy : -132.9391730 Eh change -0.6163792E-04 Eh gradient norm : 0.0065020 Eh/α predicted -0.5908634E-04 ( -4.14%) displ. norm : 0.3785989 α lambda -0.1820879E-03 maximum displ.: 0.1782202 α in ANC's #7, #3, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -134.5960838 -0.134596E+03 0.150E-01 0.49 0.0 T 2 -134.5958273 0.256448E-03 0.119E-01 0.50 1.0 T 3 -134.5946222 0.120515E-02 0.177E-01 0.48 1.0 T 4 -134.5959630 -0.134081E-02 0.647E-02 0.49 1.0 T 5 -134.5962326 -0.269642E-03 0.176E-02 0.49 1.0 T 6 -134.5962384 -0.574847E-05 0.103E-02 0.49 1.1 T 7 -134.5962433 -0.492422E-05 0.734E-03 0.49 1.6 T 8 -134.5962441 -0.840583E-06 0.193E-03 0.49 6.0 T 9 -134.5962442 -0.768879E-07 0.142E-03 0.49 8.2 T 10 -134.5962442 -0.336339E-07 0.110E-03 0.49 10.6 T 11 -134.5962443 -0.688877E-08 0.798E-04 0.49 14.6 T 12 -134.5962443 -0.129691E-07 0.565E-04 0.49 20.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -132.9392719 Eh change -0.9888035E-04 Eh gradient norm : 0.0079724 Eh/α predicted -0.1040968E-03 ( 5.28%) displ. norm : 0.2248472 α lambda -0.1497176E-03 maximum displ.: 0.1351439 α in ANC's #7, #1, #3, ... * RMSD in coord.: 0.4772400 α energy gain -0.9930389E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8125829747080853E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010093 0.010182 0.010402 0.010661 0.010775 0.011117 0.011989 0.012056 0.012400 0.012485 0.012773 Highest eigenvalues 2.146069 2.160918 2.216797 2.286439 2.293304 2.359125 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -134.5952875 -0.134595E+03 0.782E-02 0.49 0.0 T 2 -134.5946697 0.617766E-03 0.101E-01 0.50 1.0 T 3 -134.5950130 -0.343341E-03 0.728E-02 0.49 1.0 T 4 -134.5953720 -0.358994E-03 0.244E-02 0.49 1.0 T 5 -134.5953749 -0.284074E-05 0.101E-02 0.49 1.1 T 6 -134.5953756 -0.755835E-06 0.437E-03 0.49 2.7 T 7 -134.5953757 -0.586225E-07 0.329E-03 0.49 3.5 T 8 -134.5953762 -0.491472E-06 0.163E-03 0.49 7.1 T 9 -134.5953763 -0.683435E-07 0.123E-03 0.49 9.4 T 10 -134.5953763 -0.288998E-07 0.100E-03 0.49 11.6 T 11 -134.5953763 -0.157042E-07 0.609E-04 0.49 19.1 T 12 -134.5953763 -0.837801E-08 0.356E-04 0.49 32.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.029 sec * total energy : -132.9393851 Eh change -0.1132216E-03 Eh gradient norm : 0.0060830 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0507238 α lambda -0.8114649E-04 maximum displ.: 0.0280755 α in ANC's #7, #12, #11, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -134.5961657 -0.134596E+03 0.201E-02 0.49 0.0 T 2 -134.5961680 -0.231402E-05 0.157E-02 0.49 1.0 T 3 -134.5961711 -0.304837E-05 0.126E-02 0.49 1.0 T 4 -134.5961690 0.206992E-05 0.735E-03 0.49 1.6 T 5 -134.5961683 0.649945E-06 0.769E-03 0.49 1.5 T 6 -134.5961727 -0.432814E-05 0.181E-03 0.49 6.4 T 7 -134.5961727 0.152488E-08 0.121E-03 0.49 9.6 T 8 -134.5961727 -0.689537E-07 0.713E-04 0.49 16.3 T 9 -134.5961728 -0.119444E-07 0.482E-04 0.49 24.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.9394534 Eh change -0.6824445E-04 Eh gradient norm : 0.0041258 Eh/α predicted -0.4326721E-04 ( -36.60%) displ. norm : 0.1348908 α lambda -0.1305657E-03 maximum displ.: 0.0792375 α in ANC's #7, #12, #11, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -134.5966102 -0.134597E+03 0.493E-02 0.49 0.0 T 2 -134.5966228 -0.126797E-04 0.319E-02 0.49 1.0 T 3 -134.5966085 0.143596E-04 0.351E-02 0.49 1.0 T 4 -134.5965966 0.119290E-04 0.237E-02 0.49 1.0 T 5 -134.5966343 -0.377805E-04 0.133E-02 0.49 1.0 T 6 -134.5966421 -0.779084E-05 0.393E-03 0.49 3.0 T 7 -134.5966419 0.233860E-06 0.277E-03 0.49 4.2 T 8 -134.5966424 -0.515487E-06 0.153E-03 0.49 7.6 T 9 -134.5966425 -0.840324E-07 0.103E-03 0.49 11.3 T 10 -134.5966425 -0.204145E-07 0.786E-04 0.49 14.8 T 11 -134.5966425 -0.108404E-07 0.680E-04 0.49 17.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.029 sec * total energy : -132.9395339 Eh change -0.8054138E-04 Eh gradient norm : 0.0034863 Eh/α predicted -0.6647277E-04 ( -17.47%) displ. norm : 0.0973715 α lambda -0.4892489E-04 maximum displ.: 0.0588606 α in ANC's #7, #12, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -134.5960853 -0.134596E+03 0.343E-02 0.49 0.0 T 2 -134.5960940 -0.862014E-05 0.192E-02 0.49 1.0 T 3 -134.5960929 0.108276E-05 0.241E-02 0.49 1.0 T 4 -134.5960956 -0.276819E-05 0.895E-03 0.49 1.3 T 5 -134.5960950 0.636844E-06 0.827E-03 0.49 1.4 T 6 -134.5960980 -0.303589E-05 0.336E-03 0.49 3.5 T 7 -134.5960986 -0.549010E-06 0.241E-03 0.49 4.8 T 8 -134.5960989 -0.267893E-06 0.756E-04 0.49 15.4 T 9 -134.5960989 -0.137124E-07 0.442E-04 0.49 26.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.9395716 Eh change -0.3772375E-04 Eh gradient norm : 0.0032773 Eh/α predicted -0.2469725E-04 ( -34.53%) displ. norm : 0.1854672 α lambda -0.8289758E-04 maximum displ.: 0.1085309 α in ANC's #7, #3, #12, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -134.5948392 -0.134595E+03 0.689E-02 0.49 0.0 T 2 -134.5948694 -0.302035E-04 0.338E-02 0.49 1.0 T 3 -134.5948077 0.617286E-04 0.453E-02 0.49 1.0 T 4 -134.5948343 -0.266414E-04 0.261E-02 0.49 1.0 T 5 -134.5948756 -0.412437E-04 0.164E-02 0.49 1.0 T 6 -134.5948883 -0.127743E-04 0.468E-03 0.49 2.5 T 7 -134.5948885 -0.159897E-06 0.356E-03 0.49 3.3 T 8 -134.5948889 -0.412932E-06 0.146E-03 0.49 7.9 T 9 -134.5948890 -0.107055E-06 0.625E-04 0.49 18.6 T 10 -134.5948890 -0.605004E-08 0.498E-04 0.49 23.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -132.9396365 Eh change -0.6489376E-04 Eh gradient norm : 0.0036957 Eh/α predicted -0.4288357E-04 ( -33.92%) displ. norm : 0.2959328 α lambda -0.1207516E-03 maximum displ.: 0.1705290 α in ANC's #7, #3, #12, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -134.5927921 -0.134593E+03 0.112E-01 0.49 0.0 T 2 -134.5928627 -0.706256E-04 0.561E-02 0.49 1.0 T 3 -134.5926255 0.237263E-03 0.841E-02 0.49 1.0 T 4 -134.5927754 -0.149965E-03 0.427E-02 0.48 1.0 T 5 -134.5928870 -0.111546E-03 0.260E-02 0.49 1.0 T 6 -134.5929168 -0.297899E-04 0.745E-03 0.49 1.6 T 7 -134.5929176 -0.782724E-06 0.643E-03 0.49 1.8 T 8 -134.5929186 -0.101863E-05 0.205E-03 0.49 5.7 T 9 -134.5929188 -0.183135E-06 0.890E-04 0.49 13.1 T 10 -134.5929188 -0.143110E-07 0.641E-04 0.49 18.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -132.9397293 Eh change -0.9272506E-04 Eh gradient norm : 0.0063884 Eh/α predicted -0.6567044E-04 ( -29.18%) displ. norm : 0.3692032 α lambda -0.1483356E-03 maximum displ.: 0.2129038 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -134.5906929 -0.134591E+03 0.142E-01 0.48 0.0 T 2 -134.5908208 -0.127913E-03 0.691E-02 0.49 1.0 T 3 -134.5907381 0.826531E-04 0.943E-02 0.48 1.0 T 4 -134.5908400 -0.101815E-03 0.260E-02 0.48 1.0 T 5 -134.5907854 0.545603E-04 0.345E-02 0.49 1.0 T 6 -134.5908796 -0.942412E-04 0.118E-02 0.48 1.0 T 7 -134.5908840 -0.437648E-05 0.854E-03 0.48 1.4 T 8 -134.5908851 -0.109449E-05 0.245E-03 0.48 4.7 T 9 -134.5908853 -0.231205E-06 0.116E-03 0.48 10.0 T 10 -134.5908854 -0.211968E-07 0.835E-04 0.48 13.9 T 11 -134.5908854 -0.141592E-07 0.686E-04 0.48 16.9 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.029 sec * total energy : -132.9398466 Eh change -0.1173776E-03 Eh gradient norm : 0.0098707 Eh/α predicted -0.8427999E-04 ( -28.20%) displ. norm : 0.4186344 α lambda -0.2268047E-03 maximum displ.: 0.2397197 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -134.5897578 -0.134590E+03 0.155E-01 0.48 0.0 T 2 -134.5898882 -0.130462E-03 0.816E-02 0.49 1.0 T 3 -134.5896289 0.259346E-03 0.133E-01 0.48 1.0 T 4 -134.5898496 -0.220683E-03 0.458E-02 0.49 1.0 T 5 -134.5899172 -0.676616E-04 0.304E-02 0.48 1.0 T 6 -134.5899682 -0.509068E-04 0.139E-02 0.49 1.0 T 7 -134.5899782 -0.100931E-04 0.962E-03 0.48 1.2 T 8 -134.5899821 -0.385495E-05 0.295E-03 0.48 3.9 T 9 -134.5899824 -0.285310E-06 0.151E-03 0.48 7.7 T 10 -134.5899824 -0.327846E-07 0.117E-03 0.48 9.9 T 11 -134.5899824 -0.236189E-07 0.106E-03 0.48 11.0 T 12 -134.5899825 -0.110535E-07 0.679E-04 0.48 17.1 T 13 -134.5899825 -0.959690E-08 0.407E-04 0.48 28.6 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.9400406 Eh change -0.1939314E-03 Eh gradient norm : 0.0118964 Eh/α predicted -0.1332811E-03 ( -31.27%) displ. norm : 0.5123368 α lambda -0.4269290E-03 maximum displ.: 0.2828695 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -134.5909192 -0.134591E+03 0.181E-01 0.49 0.0 T 2 -134.5908427 0.764885E-04 0.120E-01 0.49 1.0 T 3 -134.5891238 0.171894E-02 0.213E-01 0.48 1.0 T 4 -134.5909326 -0.180889E-02 0.627E-02 0.49 1.0 T 5 -134.5911877 -0.255047E-03 0.305E-02 0.49 1.0 T 6 -134.5912274 -0.397007E-04 0.145E-02 0.49 1.0 T 7 -134.5912369 -0.947700E-05 0.104E-02 0.49 1.1 T 8 -134.5912408 -0.391033E-05 0.332E-03 0.49 3.5 T 9 -134.5912410 -0.201266E-06 0.189E-03 0.49 6.1 T 10 -134.5912410 -0.509137E-07 0.148E-03 0.49 7.8 T 11 -134.5912411 -0.258397E-07 0.142E-03 0.49 8.2 T 12 -134.5912411 -0.299885E-07 0.807E-04 0.49 14.4 T 13 -134.5912411 -0.151024E-07 0.469E-04 0.49 24.8 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.9403810 Eh change -0.3404601E-03 Eh gradient norm : 0.0126857 Eh/α predicted -0.2694990E-03 ( -20.84%) displ. norm : 0.5748577 α lambda -0.5100465E-03 maximum displ.: 0.3031397 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -134.5900566 -0.134590E+03 0.214E-01 0.49 0.0 T 2 -134.5893480 0.708577E-03 0.160E-01 0.50 1.0 T 3 -134.5854008 0.394724E-02 0.287E-01 0.49 1.0 T 4 -134.5904224 -0.502165E-02 0.505E-02 0.49 1.0 T 5 -134.5905341 -0.111641E-03 0.330E-02 0.49 1.0 T 6 -134.5905472 -0.131018E-04 0.162E-02 0.49 1.0 T 7 -134.5905570 -0.977911E-05 0.926E-03 0.49 1.3 T 8 -134.5905587 -0.173109E-05 0.369E-03 0.49 3.2 T 9 -134.5905588 -0.658258E-07 0.192E-03 0.49 6.1 T 10 -134.5905588 -0.822698E-07 0.140E-03 0.49 8.3 T 11 -134.5905588 0.257341E-07 0.133E-03 0.49 8.7 T 12 -134.5905589 -0.744658E-07 0.813E-04 0.49 14.3 T 13 -134.5905589 -0.147680E-07 0.542E-04 0.49 21.5 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.9408135 Eh change -0.4325174E-03 Eh gradient norm : 0.0137150 Eh/α predicted -0.3392978E-03 ( -21.55%) displ. norm : 0.5034411 α lambda -0.1136238E-02 maximum displ.: 0.2152308 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -134.6032955 -0.134603E+03 0.183E-01 0.51 0.0 T 2 -134.5991965 0.409900E-02 0.298E-01 0.53 1.0 T 3 -134.6031224 -0.392592E-02 0.133E-01 0.51 1.0 T 4 -134.6037964 -0.674026E-03 0.817E-02 0.51 1.0 T 5 -134.6040355 -0.239100E-03 0.338E-02 0.51 1.0 T 6 -134.6040582 -0.226980E-04 0.170E-02 0.51 1.0 T 7 -134.6040613 -0.305885E-05 0.135E-02 0.51 1.0 T 8 -134.6040624 -0.111931E-05 0.411E-03 0.51 2.8 T 9 -134.6040627 -0.318310E-06 0.298E-03 0.51 3.9 T 10 -134.6040628 -0.981758E-07 0.224E-03 0.51 5.2 T 11 -134.6040629 -0.392927E-07 0.176E-03 0.51 6.6 T 12 -134.6040630 -0.110420E-06 0.122E-03 0.51 9.5 T 13 -134.6040630 -0.295033E-07 0.807E-04 0.51 14.4 T 14 -134.6040630 -0.700376E-08 0.432E-04 0.51 26.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.029 sec * total energy : -132.9407269 Eh change 0.8664217E-04 Eh gradient norm : 0.0300741 Eh/α predicted -0.7121095E-03 (-921.90%) displ. norm : 0.4868194 α lambda -0.1705147E-02 maximum displ.: 0.2775392 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -134.5909916 -0.134591E+03 0.177E-01 0.49 0.0 T 2 -134.5902695 0.722072E-03 0.155E-01 0.51 1.0 T 3 -134.5886596 0.160993E-02 0.205E-01 0.50 1.0 T 4 -134.5913017 -0.264211E-02 0.946E-02 0.50 1.0 T 5 -134.5914417 -0.139984E-03 0.284E-02 0.50 1.0 T 6 -134.5914354 0.633843E-05 0.207E-02 0.51 1.0 T 7 -134.5914541 -0.187601E-04 0.102E-02 0.50 1.1 T 8 -134.5914548 -0.678975E-06 0.517E-03 0.50 2.3 T 9 -134.5914551 -0.326159E-06 0.329E-03 0.50 3.5 T 10 -134.5914551 -0.121997E-07 0.302E-03 0.50 3.9 T 11 -134.5914553 -0.123832E-06 0.189E-03 0.50 6.1 T 12 -134.5914554 -0.122535E-06 0.120E-03 0.50 9.7 T 13 -134.5914554 -0.470844E-07 0.926E-04 0.50 12.6 T 14 -134.5914555 -0.354277E-07 0.496E-04 0.50 23.4 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.029 sec * total energy : -132.9417475 Eh change -0.1020592E-02 Eh gradient norm : 0.0112369 Eh/α predicted -0.1054631E-02 ( 3.34%) displ. norm : 0.5284029 α lambda -0.5546919E-03 maximum displ.: 0.2728735 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -134.5873457 -0.134587E+03 0.174E-01 0.51 0.0 T 2 -134.5859701 0.137563E-02 0.164E-01 0.52 1.0 T 3 -134.5844461 0.152399E-02 0.218E-01 0.51 1.0 T 4 -134.5876987 -0.325261E-02 0.489E-02 0.51 1.0 T 5 -134.5877285 -0.297292E-04 0.222E-02 0.51 1.0 T 6 -134.5877241 0.439009E-05 0.144E-02 0.51 1.0 T 7 -134.5877311 -0.699016E-05 0.521E-03 0.51 2.2 T 8 -134.5877313 -0.250132E-06 0.320E-03 0.51 3.6 T 9 -134.5877314 -0.106393E-06 0.196E-03 0.51 5.9 T 10 -134.5877315 -0.423443E-07 0.166E-03 0.51 7.0 T 11 -134.5877315 -0.170035E-07 0.135E-03 0.51 8.6 T 12 -134.5877315 -0.432313E-07 0.816E-04 0.51 14.3 T 13 -134.5877315 -0.220445E-07 0.570E-04 0.51 20.4 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.9420639 Eh change -0.3164058E-03 Eh gradient norm : 0.0169608 Eh/α predicted -0.3547846E-03 ( 12.13%) displ. norm : 0.2577418 α lambda -0.8344267E-03 maximum displ.: 0.1280855 α in ANC's #5, #1, #10, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -134.5897366 -0.134590E+03 0.762E-02 0.51 0.0 T 2 -134.5897230 0.136131E-04 0.822E-02 0.50 1.0 T 3 -134.5897917 -0.687008E-04 0.457E-02 0.51 1.0 T 4 -134.5897880 0.372937E-05 0.264E-02 0.51 1.0 T 5 -134.5898039 -0.158810E-04 0.136E-02 0.50 1.0 T 6 -134.5898050 -0.113248E-05 0.479E-03 0.50 2.4 T 7 -134.5898051 -0.101141E-06 0.360E-03 0.50 3.2 T 8 -134.5898050 0.816171E-07 0.313E-03 0.51 3.7 T 9 -134.5898054 -0.367114E-06 0.183E-03 0.50 6.4 T 10 -134.5898055 -0.842784E-07 0.148E-03 0.50 7.9 T 11 -134.5898055 -0.569728E-07 0.937E-04 0.50 12.4 T 12 -134.5898056 -0.227735E-07 0.664E-04 0.50 17.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.029 sec * total energy : -132.9425135 Eh change -0.4495653E-03 Eh gradient norm : 0.0125407 Eh/α predicted -0.4449316E-03 ( -1.03%) displ. norm : 0.5880416 α lambda -0.1084201E-02 maximum displ.: 0.2587704 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -134.5857704 -0.134586E+03 0.174E-01 0.50 0.0 T 2 -134.5834569 0.231350E-02 0.210E-01 0.51 1.0 T 3 -134.5844095 -0.952629E-03 0.172E-01 0.50 1.0 T 4 -134.5862034 -0.179387E-02 0.386E-02 0.50 1.0 T 5 -134.5862404 -0.369848E-04 0.327E-02 0.50 1.0 T 6 -134.5862516 -0.111763E-04 0.147E-02 0.50 1.0 T 7 -134.5862602 -0.861297E-05 0.511E-03 0.50 2.3 T 8 -134.5862602 -0.414195E-07 0.424E-03 0.50 2.7 T 9 -134.5862605 -0.300979E-06 0.213E-03 0.50 5.5 T 10 -134.5862606 -0.675846E-07 0.162E-03 0.50 7.2 T 11 -134.5862606 -0.482753E-07 0.130E-03 0.50 8.9 T 12 -134.5862606 -0.156148E-07 0.888E-04 0.50 13.1 T 13 -134.5862607 -0.199019E-07 0.455E-04 0.50 25.6 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.9429232 Eh change -0.4097475E-03 Eh gradient norm : 0.0232244 Eh/α predicted -0.7295646E-03 ( 78.05%) displ. norm : 0.2700803 α lambda -0.9542866E-03 maximum displ.: 0.1073255 α in ANC's #5, #4, #7, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -134.5909481 -0.134591E+03 0.948E-02 0.51 0.0 T 2 -134.5909774 -0.293150E-04 0.605E-02 0.51 1.0 T 3 -134.5905900 0.387457E-03 0.101E-01 0.50 1.0 T 4 -134.5909790 -0.389077E-03 0.344E-02 0.51 1.0 T 5 -134.5910412 -0.621772E-04 0.229E-02 0.51 1.0 T 6 -134.5910653 -0.240616E-04 0.937E-03 0.51 1.2 T 7 -134.5910662 -0.879325E-06 0.794E-03 0.51 1.5 T 8 -134.5910665 -0.323743E-06 0.296E-03 0.51 3.9 T 9 -134.5910666 -0.104095E-06 0.251E-03 0.51 4.6 T 10 -134.5910666 -0.129482E-07 0.232E-03 0.51 5.0 T 11 -134.5910668 -0.153703E-06 0.140E-03 0.51 8.3 T 12 -134.5910669 -0.980112E-07 0.725E-04 0.51 16.0 T 13 -134.5910669 -0.150739E-07 0.517E-04 0.51 22.5 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.9435836 Eh change -0.6603581E-03 Eh gradient norm : 0.0126595 Eh/α predicted -0.5119482E-03 ( -22.47%) displ. norm : 0.5977586 α lambda -0.9942167E-03 maximum displ.: 0.2457074 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -134.5902224 -0.134590E+03 0.190E-01 0.51 0.0 T 2 -134.5902400 -0.175901E-04 0.113E-01 0.51 1.0 T 3 -134.5879229 0.231714E-02 0.219E-01 0.51 1.0 T 4 -134.5903031 -0.238019E-02 0.773E-02 0.51 1.0 T 5 -134.5905644 -0.261367E-03 0.250E-02 0.51 1.0 T 6 -134.5905658 -0.135975E-05 0.179E-02 0.51 1.0 T 7 -134.5905753 -0.951475E-05 0.831E-03 0.51 1.4 T 8 -134.5905758 -0.495236E-06 0.297E-03 0.51 3.9 T 9 -134.5905759 -0.734655E-07 0.211E-03 0.51 5.5 T 10 -134.5905759 -0.628889E-07 0.173E-03 0.51 6.7 T 11 -134.5905760 -0.593275E-07 0.134E-03 0.51 8.7 T 12 -134.5905760 -0.466333E-07 0.719E-04 0.51 16.2 T 13 -134.5905761 -0.561829E-08 0.534E-04 0.51 21.8 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.029 sec * total energy : -132.9442116 Eh change -0.6279865E-03 Eh gradient norm : 0.0130187 Eh/α predicted -0.6747353E-03 ( 7.44%) displ. norm : 0.5298588 α lambda -0.1161755E-02 maximum displ.: 0.2546369 α in ANC's #5, #1, #7, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -134.5983588 -0.134598E+03 0.139E-01 0.51 0.0 T 2 -134.5981157 0.243117E-03 0.128E-01 0.51 1.0 T 3 -134.5977252 0.390495E-03 0.124E-01 0.51 1.0 T 4 -134.5979948 -0.269602E-03 0.103E-01 0.51 1.0 T 5 -134.5985305 -0.535754E-03 0.201E-02 0.51 1.0 T 6 -134.5985356 -0.508546E-05 0.979E-03 0.51 1.2 T 7 -134.5985373 -0.167829E-05 0.762E-03 0.51 1.5 T 8 -134.5985379 -0.590781E-06 0.246E-03 0.51 4.7 T 9 -134.5985380 -0.112113E-06 0.209E-03 0.51 5.6 T 10 -134.5985381 -0.487560E-07 0.156E-03 0.51 7.5 T 11 -134.5985381 -0.318005E-07 0.988E-04 0.51 11.8 T 12 -134.5985381 -0.125765E-07 0.667E-04 0.51 17.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -132.9449194 Eh change -0.7078231E-03 Eh gradient norm : 0.0214712 Eh/α predicted -0.7439592E-03 ( 5.11%) displ. norm : 0.6880995 α lambda -0.1514610E-02 maximum displ.: 0.2908347 α in ANC's #5, #7, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -134.5914342 -0.134591E+03 0.214E-01 0.50 0.0 T 2 -134.5907874 0.646769E-03 0.169E-01 0.52 1.0 T 3 -134.5873971 0.339034E-02 0.261E-01 0.51 1.0 T 4 -134.5918467 -0.444961E-02 0.102E-01 0.51 1.0 T 5 -134.5921085 -0.261847E-03 0.394E-02 0.51 1.0 T 6 -134.5921077 0.802379E-06 0.217E-02 0.51 1.0 T 7 -134.5921202 -0.124919E-04 0.101E-02 0.51 1.2 T 8 -134.5921203 -0.651110E-07 0.531E-03 0.51 2.2 T 9 -134.5921212 -0.887641E-06 0.247E-03 0.51 4.7 T 10 -134.5921212 -0.676750E-07 0.207E-03 0.51 5.6 T 11 -134.5921211 0.115069E-06 0.204E-03 0.51 5.7 T 12 -134.5921213 -0.227193E-06 0.110E-03 0.51 10.5 T 13 -134.5921214 -0.450286E-07 0.741E-04 0.51 15.7 T 14 -134.5921214 -0.115183E-07 0.581E-04 0.51 20.0 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.029 sec * total energy : -132.9459204 Eh change -0.1000994E-02 Eh gradient norm : 0.0234171 Eh/α predicted -0.1115875E-02 ( 11.48%) displ. norm : 0.5125504 α lambda -0.1473305E-02 maximum displ.: 0.2395889 α in ANC's #5, #1, #7, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -134.5924137 -0.134592E+03 0.158E-01 0.51 0.0 T 2 -134.5926836 -0.269926E-03 0.923E-02 0.52 1.0 T 3 -134.5921618 0.521888E-03 0.136E-01 0.51 1.0 T 4 -134.5925844 -0.422653E-03 0.626E-02 0.52 1.0 T 5 -134.5926177 -0.332644E-04 0.587E-02 0.52 1.0 T 6 -134.5928017 -0.184051E-03 0.205E-02 0.51 1.0 T 7 -134.5928127 -0.110172E-04 0.185E-02 0.51 1.0 T 8 -134.5928156 -0.284494E-05 0.943E-03 0.51 1.2 T 9 -134.5928170 -0.145834E-05 0.766E-03 0.51 1.5 T 10 -134.5928186 -0.158483E-05 0.623E-03 0.51 1.9 T 11 -134.5928192 -0.606059E-06 0.265E-03 0.51 4.4 T 12 -134.5928195 -0.227282E-06 0.158E-03 0.51 7.4 T 13 -134.5928194 0.610717E-07 0.130E-03 0.51 8.9 T 14 -134.5928195 -0.109640E-06 0.671E-04 0.51 17.3 T 15 -134.5928195 -0.357679E-07 0.329E-04 0.51 35.4 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.029 sec * total energy : -132.9461756 Eh change -0.2551930E-03 Eh gradient norm : 0.0301153 Eh/α predicted -0.9301792E-03 ( 264.50%) displ. norm : 0.4988492 α lambda -0.1961006E-02 maximum displ.: 0.2235814 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -134.5850962 -0.134585E+03 0.146E-01 0.51 0.0 T 2 -134.5820859 0.301033E-02 0.215E-01 0.52 1.0 T 3 -134.5847760 -0.269013E-02 0.126E-01 0.51 1.0 T 4 -134.5857117 -0.935738E-03 0.714E-02 0.51 1.0 T 5 -134.5857320 -0.202912E-04 0.388E-02 0.51 1.0 T 6 -134.5857561 -0.240997E-04 0.204E-02 0.51 1.0 T 7 -134.5857598 -0.363784E-05 0.167E-02 0.51 1.0 T 8 -134.5857633 -0.356993E-05 0.868E-03 0.51 1.3 T 9 -134.5857644 -0.107362E-05 0.706E-03 0.51 1.6 T 10 -134.5857656 -0.122769E-05 0.564E-03 0.51 2.1 T 11 -134.5857664 -0.777038E-06 0.355E-03 0.51 3.3 T 12 -134.5857667 -0.338507E-06 0.156E-03 0.51 7.4 T 13 -134.5857668 -0.454131E-07 0.119E-03 0.51 9.7 T 14 -134.5857668 0.151469E-07 0.888E-04 0.51 13.1 T 15 -134.5857668 -0.692814E-07 0.322E-04 0.51 36.1 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.029 sec * total energy : -132.9470552 Eh change -0.8796659E-03 Eh gradient norm : 0.0230417 Eh/α predicted -0.1224503E-02 ( 39.20%) displ. norm : 0.2691991 α lambda -0.1421793E-02 maximum displ.: 0.1347866 α in ANC's #1, #12, #7, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -134.5941330 -0.134594E+03 0.849E-02 0.52 0.0 T 2 -134.5941663 -0.333147E-04 0.748E-02 0.52 1.0 T 3 -134.5941270 0.393463E-04 0.634E-02 0.52 1.0 T 4 -134.5940378 0.891921E-04 0.553E-02 0.52 1.0 T 5 -134.5941971 -0.159266E-03 0.391E-02 0.52 1.0 T 6 -134.5942660 -0.689861E-04 0.139E-02 0.52 1.0 T 7 -134.5942689 -0.286612E-05 0.875E-03 0.52 1.3 T 8 -134.5942693 -0.405139E-06 0.509E-03 0.52 2.3 T 9 -134.5942697 -0.342917E-06 0.391E-03 0.52 3.0 T 10 -134.5942696 0.133239E-07 0.336E-03 0.52 3.5 T 11 -134.5942702 -0.587536E-06 0.188E-03 0.52 6.2 T 12 -134.5942703 -0.600552E-07 0.139E-03 0.52 8.4 T 13 -134.5942703 -0.425851E-07 0.760E-04 0.52 15.3 T 14 -134.5942704 -0.153880E-07 0.420E-04 0.52 27.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.029 sec * total energy : -132.9474423 Eh change -0.3870923E-03 Eh gradient norm : 0.0152213 Eh/α predicted -0.7624166E-03 ( 96.96%) displ. norm : 0.4868251 α lambda -0.1332692E-02 maximum displ.: 0.2036304 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -134.5905881 -0.134591E+03 0.141E-01 0.52 0.0 T 2 -134.5885146 0.207350E-02 0.172E-01 0.53 1.0 T 3 -134.5892258 -0.711241E-03 0.158E-01 0.52 1.0 T 4 -134.5909896 -0.176372E-02 0.492E-02 0.52 1.0 T 5 -134.5910259 -0.363725E-04 0.356E-02 0.52 1.0 T 6 -134.5910660 -0.400306E-04 0.162E-02 0.52 1.0 T 7 -134.5910705 -0.457947E-05 0.942E-03 0.52 1.2 T 8 -134.5910710 -0.409905E-06 0.772E-03 0.52 1.5 T 9 -134.5910713 -0.391492E-06 0.603E-03 0.52 1.9 T 10 -134.5910725 -0.112476E-05 0.387E-03 0.52 3.0 T 11 -134.5910731 -0.626840E-06 0.285E-03 0.52 4.1 T 12 -134.5910734 -0.333636E-06 0.102E-03 0.52 11.4 T 13 -134.5910734 -0.170538E-07 0.844E-04 0.52 13.8 T 14 -134.5910735 -0.100129E-07 0.501E-04 0.52 23.2 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.029 sec * total energy : -132.9483583 Eh change -0.9159721E-03 Eh gradient norm : 0.0179162 Eh/α predicted -0.8242742E-03 ( -10.01%) displ. norm : 0.4535022 α lambda -0.1051299E-02 maximum displ.: 0.2048161 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -134.5954071 -0.134595E+03 0.117E-01 0.53 0.0 T 2 -134.5927350 0.267206E-02 0.193E-01 0.53 1.0 T 3 -134.5952191 -0.248407E-02 0.976E-02 0.53 1.0 T 4 -134.5957461 -0.526997E-03 0.511E-02 0.53 1.0 T 5 -134.5957839 -0.378144E-04 0.227E-02 0.53 1.0 T 6 -134.5957883 -0.436175E-05 0.101E-02 0.53 1.2 T 7 -134.5957897 -0.142445E-05 0.984E-03 0.53 1.2 T 8 -134.5957907 -0.102187E-05 0.327E-03 0.53 3.6 T 9 -134.5957909 -0.202174E-06 0.261E-03 0.53 4.4 T 10 -134.5957911 -0.118480E-06 0.234E-03 0.53 5.0 T 11 -134.5957911 -0.827580E-07 0.170E-03 0.53 6.8 T 12 -134.5957912 -0.701166E-07 0.931E-04 0.53 12.5 T 13 -134.5957912 -0.191001E-07 0.537E-04 0.53 21.6 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.029 sec * total energy : -132.9488659 Eh change -0.5076296E-03 Eh gradient norm : 0.0139013 Eh/α predicted -0.6337595E-03 ( 24.85%) displ. norm : 0.7248129 α lambda -0.1164960E-02 maximum displ.: 0.3366314 α in ANC's #1, #5, #7, ... * RMSD in coord.: 0.9947858 α energy gain -0.9594020E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.7848379300945320E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010132 0.010440 0.010506 0.010582 0.010799 0.011825 0.012027 0.012190 0.012453 0.012707 0.013082 Highest eigenvalues 2.138432 2.157679 2.188137 2.265704 2.283367 2.288585 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -134.5841759 -0.134584E+03 0.198E-01 0.53 0.0 T 2 -134.5808314 0.334446E-02 0.231E-01 0.53 1.0 T 3 -134.5813894 -0.558023E-03 0.216E-01 0.53 1.0 T 4 -134.5847611 -0.337166E-02 0.765E-02 0.53 1.0 T 5 -134.5848426 -0.815380E-04 0.341E-02 0.53 1.0 T 6 -134.5848553 -0.126227E-04 0.165E-02 0.53 1.0 T 7 -134.5848578 -0.258324E-05 0.118E-02 0.53 1.0 T 8 -134.5848600 -0.211912E-05 0.465E-03 0.53 2.5 T 9 -134.5848604 -0.466983E-06 0.313E-03 0.53 3.7 T 10 -134.5848606 -0.201002E-06 0.244E-03 0.53 4.8 T 11 -134.5848608 -0.157738E-06 0.195E-03 0.53 6.0 T 12 -134.5848608 -0.573774E-07 0.130E-03 0.53 9.0 T 13 -134.5848609 -0.363596E-07 0.701E-04 0.53 16.6 T 14 -134.5848609 0.476118E-08 0.633E-04 0.53 18.4 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.029 sec * total energy : -132.9492061 Eh change -0.3401286E-03 Eh gradient norm : 0.0278765 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1161130 α lambda -0.1167115E-02 maximum displ.: 0.0361774 α in ANC's #2, #21, #30, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -134.5956892 -0.134596E+03 0.622E-02 0.53 0.0 T 2 -134.5956316 0.576643E-04 0.515E-02 0.53 1.0 T 3 -134.5954272 0.204345E-03 0.647E-02 0.53 1.0 T 4 -134.5957094 -0.282167E-03 0.396E-02 0.53 1.0 T 5 -134.5957684 -0.590328E-04 0.182E-02 0.53 1.0 T 6 -134.5957738 -0.536705E-05 0.958E-03 0.53 1.2 T 7 -134.5957765 -0.267833E-05 0.490E-03 0.53 2.4 T 8 -134.5957766 -0.170656E-06 0.265E-03 0.53 4.4 T 9 -134.5957767 -0.721456E-07 0.232E-03 0.53 5.0 T 10 -134.5957768 -0.715048E-07 0.165E-03 0.53 7.0 T 11 -134.5957768 -0.401054E-07 0.958E-04 0.53 12.1 T 12 -134.5957769 -0.288243E-07 0.496E-04 0.53 23.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.029 sec * total energy : -132.9499118 Eh change -0.7057190E-03 Eh gradient norm : 0.0060934 Eh/α predicted -0.5914617E-03 ( -16.19%) displ. norm : 0.1237365 α lambda -0.2903573E-03 maximum displ.: 0.0501761 α in ANC's #2, #30, #4, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -134.5999022 -0.134600E+03 0.493E-02 0.53 0.0 T 2 -134.5998977 0.452673E-05 0.412E-02 0.53 1.0 T 3 -134.5998579 0.397225E-04 0.356E-02 0.53 1.0 T 4 -134.5997660 0.919694E-04 0.435E-02 0.53 1.0 T 5 -134.5999245 -0.158522E-03 0.796E-03 0.53 1.5 T 6 -134.5999248 -0.279521E-06 0.454E-03 0.53 2.6 T 7 -134.5999251 -0.311871E-06 0.313E-03 0.53 3.7 T 8 -134.5999252 -0.807976E-07 0.137E-03 0.53 8.5 T 9 -134.5999252 -0.307194E-07 0.102E-03 0.53 11.4 T 10 -134.5999252 -0.196308E-07 0.837E-04 0.53 13.9 T 11 -134.5999252 -0.888721E-08 0.768E-04 0.53 15.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.029 sec * total energy : -132.9500756 Eh change -0.1638223E-03 Eh gradient norm : 0.0058600 Eh/α predicted -0.1474762E-03 ( -9.98%) displ. norm : 0.1391779 α lambda -0.1660397E-03 maximum displ.: 0.0661038 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -134.6001901 -0.134600E+03 0.523E-02 0.53 0.0 T 2 -134.6001972 -0.713142E-05 0.332E-02 0.53 1.0 T 3 -134.6001792 0.180120E-04 0.386E-02 0.53 1.0 T 4 -134.6002019 -0.226942E-04 0.153E-02 0.53 1.0 T 5 -134.6002040 -0.207289E-05 0.112E-02 0.53 1.0 T 6 -134.6002089 -0.486219E-05 0.626E-03 0.53 1.9 T 7 -134.6002119 -0.303481E-05 0.353E-03 0.53 3.3 T 8 -134.6002124 -0.469022E-06 0.168E-03 0.53 6.9 T 9 -134.6002124 -0.486739E-07 0.123E-03 0.53 9.4 T 10 -134.6002124 -0.159337E-07 0.103E-03 0.53 11.3 T 11 -134.6002124 -0.162903E-07 0.594E-04 0.53 19.6 T 12 -134.6002125 -0.695957E-08 0.351E-04 0.53 33.1 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.029 sec * total energy : -132.9501974 Eh change -0.1218209E-03 Eh gradient norm : 0.0040429 Eh/α predicted -0.8463244E-04 ( -30.53%) displ. norm : 0.2200310 α lambda -0.1754205E-03 maximum displ.: 0.1054749 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -134.5981778 -0.134598E+03 0.765E-02 0.53 0.0 T 2 -134.5980842 0.935897E-04 0.566E-02 0.53 1.0 T 3 -134.5975042 0.579995E-03 0.975E-02 0.53 1.0 T 4 -134.5981797 -0.675408E-03 0.404E-02 0.53 1.0 T 5 -134.5982325 -0.527969E-04 0.959E-03 0.53 1.2 T 6 -134.5982338 -0.135590E-05 0.615E-03 0.53 1.9 T 7 -134.5982343 -0.536392E-06 0.402E-03 0.53 2.9 T 8 -134.5982347 -0.343759E-06 0.162E-03 0.53 7.2 T 9 -134.5982348 -0.120646E-06 0.112E-03 0.53 10.4 T 10 -134.5982348 -0.301900E-07 0.895E-04 0.53 13.0 T 11 -134.5982348 -0.691762E-08 0.594E-04 0.53 19.6 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.029 sec * total energy : -132.9503165 Eh change -0.1191043E-03 Eh gradient norm : 0.0044949 Eh/α predicted -0.9199780E-04 ( -22.76%) displ. norm : 0.1838371 α lambda -0.1004513E-03 maximum displ.: 0.0899209 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -134.5968830 -0.134597E+03 0.513E-02 0.53 0.0 T 2 -134.5967651 0.117952E-03 0.441E-02 0.53 1.0 T 3 -134.5964605 0.304550E-03 0.709E-02 0.53 1.0 T 4 -134.5969040 -0.443509E-03 0.258E-02 0.53 1.0 T 5 -134.5969147 -0.106484E-04 0.702E-03 0.53 1.7 T 6 -134.5969154 -0.751370E-06 0.563E-03 0.53 2.1 T 7 -134.5969156 -0.194429E-06 0.346E-03 0.53 3.4 T 8 -134.5969159 -0.278139E-06 0.977E-04 0.53 11.9 T 9 -134.5969159 -0.111690E-07 0.894E-04 0.53 13.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.9503894 Eh change -0.7283090E-04 Eh gradient norm : 0.0048257 Eh/α predicted -0.5192452E-04 ( -28.71%) displ. norm : 0.1699079 α lambda -0.8614880E-04 maximum displ.: 0.0851765 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -134.5967131 -0.134597E+03 0.383E-02 0.53 0.0 T 2 -134.5965045 0.208511E-03 0.499E-02 0.53 1.0 T 3 -134.5966146 -0.110089E-03 0.409E-02 0.53 1.0 T 4 -134.5967325 -0.117852E-03 0.252E-02 0.53 1.0 T 5 -134.5967403 -0.785136E-05 0.608E-03 0.53 1.9 T 6 -134.5967410 -0.654408E-06 0.419E-03 0.53 2.8 T 7 -134.5967411 -0.143341E-06 0.255E-03 0.53 4.6 T 8 -134.5967412 -0.998841E-07 0.113E-03 0.53 10.3 T 9 -134.5967412 -0.136559E-07 0.106E-03 0.53 10.9 T 10 -134.5967413 -0.114419E-07 0.774E-04 0.53 15.0 T 11 -134.5967413 -0.699538E-08 0.491E-04 0.53 23.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.029 sec * total energy : -132.9504489 Eh change -0.5958927E-04 Eh gradient norm : 0.0031051 Eh/α predicted -0.4432015E-04 ( -25.62%) displ. norm : 0.1213258 α lambda -0.4907516E-04 maximum displ.: 0.0618947 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -134.5974704 -0.134597E+03 0.267E-02 0.53 0.0 T 2 -134.5973328 0.137674E-03 0.415E-02 0.53 1.0 T 3 -134.5974464 -0.113664E-03 0.250E-02 0.53 1.0 T 4 -134.5974838 -0.373597E-04 0.175E-02 0.53 1.0 T 5 -134.5974858 -0.207002E-05 0.450E-03 0.53 2.6 T 6 -134.5974864 -0.504819E-06 0.269E-03 0.53 4.3 T 7 -134.5974864 -0.640946E-07 0.134E-03 0.53 8.6 T 8 -134.5974864 -0.175909E-07 0.817E-04 0.53 14.2 T 9 -134.5974864 -0.114066E-07 0.763E-04 0.53 15.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.9504801 Eh change -0.3119451E-04 Eh gradient norm : 0.0016689 Eh/α predicted -0.2489893E-04 ( -20.18%) displ. norm : 0.1000602 α lambda -0.2033876E-04 maximum displ.: 0.0529920 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -134.5985715 -0.134599E+03 0.225E-02 0.53 0.0 T 2 -134.5985318 0.397058E-04 0.283E-02 0.53 1.0 T 3 -134.5985467 -0.149152E-04 0.210E-02 0.53 1.0 T 4 -134.5985694 -0.226872E-04 0.179E-02 0.53 1.0 T 5 -134.5985770 -0.762279E-05 0.331E-03 0.53 3.5 T 6 -134.5985773 -0.287570E-06 0.250E-03 0.53 4.6 T 7 -134.5985774 -0.775211E-07 0.127E-03 0.53 9.1 T 8 -134.5985774 -0.130729E-07 0.800E-04 0.53 14.5 T 9 -134.5985774 -0.770186E-08 0.727E-04 0.53 16.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -132.9504948 Eh change -0.1463472E-04 Eh gradient norm : 0.0017234 Eh/α predicted -0.1021638E-04 ( -30.19%) displ. norm : 0.0386274 α lambda -0.8798551E-05 maximum displ.: 0.0193288 α in ANC's #4, #2, #15, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -134.5987168 -0.134599E+03 0.952E-03 0.53 0.0 T 2 -134.5987059 0.108636E-04 0.140E-02 0.53 1.0 T 3 -134.5987140 -0.806099E-05 0.843E-03 0.53 1.4 T 4 -134.5987173 -0.330193E-05 0.548E-03 0.53 2.1 T 5 -134.5987181 -0.844190E-06 0.157E-03 0.53 7.4 T 6 -134.5987181 -0.248403E-07 0.723E-04 0.53 16.1 T 7 -134.5987181 -0.173890E-07 0.525E-04 0.53 22.2 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.029 sec * total energy : -132.9505030 Eh change -0.8223545E-05 Eh gradient norm : 0.0010856 Eh/α predicted -0.4403035E-05 ( -46.46%) displ. norm : 0.0531339 α lambda -0.8249411E-05 maximum displ.: 0.0254347 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -134.5984855 -0.134598E+03 0.119E-02 0.53 0.0 T 2 -134.5984839 0.168459E-05 0.103E-02 0.53 1.1 T 3 -134.5984801 0.379546E-05 0.107E-02 0.53 1.1 T 4 -134.5984799 0.174925E-06 0.105E-02 0.53 1.1 T 5 -134.5984862 -0.629148E-05 0.159E-03 0.53 7.3 T 6 -134.5984862 -0.576015E-07 0.935E-04 0.53 12.4 T 7 -134.5984862 0.610467E-08 0.758E-04 0.53 15.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.029 sec * total energy : -132.9505111 Eh change -0.8107823E-05 Eh gradient norm : 0.0009279 Eh/α predicted -0.4133920E-05 ( -49.01%) displ. norm : 0.0663855 α lambda -0.6078139E-05 maximum displ.: 0.0356437 α in ANC's #4, #2, #15, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -134.5983228 -0.134598E+03 0.149E-02 0.53 0.0 T 2 -134.5983102 0.125840E-04 0.151E-02 0.53 1.0 T 3 -134.5983018 0.840742E-05 0.173E-02 0.53 1.0 T 4 -134.5983231 -0.212890E-04 0.109E-02 0.53 1.1 T 5 -134.5983246 -0.150146E-05 0.158E-03 0.53 7.4 T 6 -134.5983246 0.263524E-07 0.148E-03 0.53 7.9 T 7 -134.5983247 -0.940854E-07 0.779E-04 0.53 14.9 T 8 -134.5983247 -0.120795E-07 0.303E-04 0.53 38.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.029 sec * total energy : -132.9505164 Eh change -0.5318457E-05 Eh gradient norm : 0.0010170 Eh/α predicted -0.3045949E-05 ( -42.73%) displ. norm : 0.0515341 α lambda -0.3658112E-05 maximum displ.: 0.0302935 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -134.5984573 -0.134598E+03 0.109E-02 0.53 0.0 T 2 -134.5984569 0.328245E-06 0.981E-03 0.53 1.2 T 3 -134.5984566 0.374767E-06 0.865E-03 0.53 1.3 T 4 -134.5984545 0.206711E-05 0.669E-03 0.53 1.7 T 5 -134.5984575 -0.297973E-05 0.186E-03 0.53 6.2 T 6 -134.5984577 -0.205056E-06 0.126E-03 0.53 9.2 T 7 -134.5984577 -0.523471E-07 0.519E-04 0.53 22.4 T 8 -134.5984577 -0.393007E-08 0.350E-04 0.53 33.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.029 sec * total energy : -132.9505194 Eh change -0.2928523E-05 Eh gradient norm : 0.0006245 Eh/α predicted -0.1835063E-05 ( -37.34%) displ. norm : 0.0274640 α lambda -0.1729974E-05 maximum displ.: 0.0171004 α in ANC's #4, #2, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 79 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0438803 Eh -27.5353 kcal/mol total RMSD : 1.4341643 a0 0.7589 Å total power (kW/mol): -1.4583259 (step) -9.3808 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 12.281 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.528 sec ( 4.299%) ANC generation ... 0 min, 0.021 sec ( 0.172%) coordinate transformation ... 0 min, 0.004 sec ( 0.031%) single point calculation ... 0 min, 11.606 sec ( 94.498%) optimization log ... 0 min, 0.030 sec ( 0.244%) hessian update ... 0 min, 0.004 sec ( 0.032%) rational function ... 0 min, 0.030 sec ( 0.242%) ================ final structure: ================ 74 xtb: 6.5.1 (b24c23e) N -3.35553286795506 -4.42403570087246 1.79753561836272 C -3.72401714035482 -5.41682728971503 0.81945810116266 C -3.70157508504744 -6.78284970622260 1.51435140716136 N -2.86008125446228 -6.63843167943355 2.70554566030761 C -2.99859582232599 -7.78847723245999 3.60692986272777 C -4.31023978288936 -7.63708197665924 4.37940752133088 N -4.72627631161996 -6.25787494362064 4.25055916369429 Mo -3.56752790633407 -4.75066377136344 3.75974617960042 N -1.71320937196053 -5.26758083352014 4.38236563358554 C -0.71365383775823 -5.86834488875240 3.52574338991556 C -1.44806905833358 -6.48122689538650 2.32926998153009 H -0.15659383371112 -6.63241819747487 4.08189970596554 H -0.00198630392293 -5.10587853699425 3.18578846365229 H -1.01977274340676 -7.45203782648588 2.05760818692426 H -1.36559093304793 -5.81494943219920 1.46991751617187 H -5.08773560854593 -8.29391476230004 3.96992278325192 H -4.16572353538669 -7.89671919999704 5.43641934292358 H -2.98094153403898 -8.72223450433547 3.03440031522118 H -2.15945636648079 -7.79213904926434 4.30459138416251 H -3.04026217721793 -5.39330096976627 -0.03635695140201 H -4.74674460197227 -5.19498657313231 0.43898250358391 H -3.30079278067106 -7.55438067820309 0.84686945827491 H -4.71144820599870 -7.06857656594840 1.82060978599197 C -2.92534279574460 -3.22312375371153 1.35336335264552 C -2.87053659373854 -2.76043726782441 0.02403838070533 C -2.41456690427079 -1.49126387460091 -0.23831447196891 C -2.02832169638252 -0.63798943922020 0.80006052436549 C -2.06011799353553 -1.06854615086387 2.10207374003216 C -2.48336836711507 -2.37531962488376 2.40136768079949 N -2.59397573267432 -2.91605939211772 3.64409462589327 C -1.89960991249273 -2.31544434243898 4.65049891273876 C -0.58256099325471 -1.88569388499150 4.65008381536736 O 0.04243339161193 -1.27880266857455 5.49851222600380 Cl 0.39986517982233 -2.47589125509420 3.22438719079845 C -5.99799268561303 -5.97789485307817 4.63214541735904 C -6.88209400036133 -6.83114634509036 5.31069277403933 C -8.15429075179314 -6.40333455618319 5.60929276113139 C -8.57099012064486 -5.12533747337372 5.24513892422575 C -7.72302109556093 -4.27080998806282 4.57500679623864 C -6.42396615835330 -4.68037853144578 4.24462266962368 N -5.45459296690958 -3.97781574267748 3.57436551357739 C -5.89100574999765 -2.83949041689880 2.85760854125716 C -5.27975944847395 -1.52428035719712 3.18916988133399 O -5.11157381499001 -0.62681235582904 2.41171553541447 Cl -4.87683253198545 -1.34831363603640 4.88590569714766 C -1.33162136842320 -4.86909973526206 5.59764790014436 C -0.01718565533601 -4.89538085961335 6.12694420051926 C 0.20944392366146 -4.50536938194322 7.41568843359818 C -0.84578471488957 -4.06108391353671 8.23256688301446 C -2.12730565496076 -4.03527793177473 7.76088785934842 C -2.40787969899505 -4.45160784241252 6.44108079401324 N -3.61207620994080 -4.40586131877603 5.84066848799277 C -4.73996348581950 -4.32574198850367 6.59668549117523 C -4.93642940950500 -5.04779763724819 7.76874878223206 O -4.30781460736119 -5.90559933389962 8.34464349694526 Cl -6.58952196441757 -4.62783204537872 8.46995084663745 H -3.20678583193329 -3.38430684914746 -0.78855068641191 H -2.37588544825056 -1.13699784026260 -1.25678291863210 H -1.71592122713379 0.37041308939726 0.57733072590994 H -1.78862917711329 -0.40132799613656 2.90839316874477 H -2.39046633015537 -2.18746699476601 5.60857763314444 H -6.56296154925779 -7.81048054322882 5.62820259951793 H -8.82841209986652 -7.05274691714578 6.14553102227964 H -9.56312579139115 -4.79054593989895 5.50577781625860 H -8.07463513103124 -3.27272978236245 4.35427644701680 H -6.98166178919362 -2.69695849153164 2.92774844179901 H 0.81139255847171 -5.18501646610271 5.50122527407510 H 1.21385248321130 -4.50873167061063 7.81099728655058 H -0.63275265893581 -3.71097597775575 9.23097909158231 H -2.92892886937637 -3.64774936545871 8.37230045759737 H -5.56453561706991 -3.74332848286864 6.21856444407282 N -6.05884823393259 -3.96052566759601 0.66764570113056 N -5.72604174778629 -3.01176290213712 1.28111828936658 H -5.34200088738256 -2.12103108972927 0.89997052754597 Bond Distances (Angstroems) --------------------------- N1-C2=1.4415 N1-Mo8=2.0005 N1-C24=1.3508 C2-N1=1.4415 C2-C3=1.5328 C2-H20=1.0957 C2-H21=1.1135 C3-C2=1.5328 C3-N4=1.4656 C3-H22=1.0961 C3-H23=1.0933 N4-C3=1.4656 N4-C5=1.4677 N4-Mo8=2.2750 N4-C11=1.4697 C5-N4=1.4677 C5-C6=1.5297 C5-H18=1.0954 C5-H19=1.0913 C6-C5=1.5297 C6-N7=1.4463 C6-H16=1.0971 C6-H17=1.0980 N7-C6=1.4463 N7-Mo8=1.9635 N7-C35=1.3569 Mo8-N1=2.0005 Mo8-N4=2.2750 Mo8-N7=1.9635 Mo8-N9=2.0232 Mo8-N30=2.0801 Mo8-C35=2.8591 Mo8-N41=2.0476 Mo8-N52=2.1098 N9-Mo8=2.0232 N9-C10=1.4470 N9-C46=1.3347 C10-N9=1.4470 C10-C11=1.5318 C10-H12=1.0970 C10-H13=1.0970 C11-N4=1.4697 C11-C10=1.5318 C11-H14=1.0953 C11-H15=1.0905 H12-C10=1.0970 H13-C10=1.0970 H14-C11=1.0953 H15-C11=1.0905 H16-C6=1.0971 H17-C6=1.0980 H18-C5=1.0954 H19-C5=1.0913 H20-C2=1.0957 H21-C2=1.1135 H22-C3=1.0961 H23-C3=1.0933 C24-N1=1.3508 C24-C25=1.4086 C24-C29=1.4186 C25-C24=1.4086 C25-C26=1.3739 C25-H57=1.0782 C26-C25=1.3739 C26-C27=1.3984 C26-H58=1.0790 C27-C26=1.3984 C27-C28=1.3717 C27-H59=1.0789 C28-C27=1.3717 C28-C29=1.4058 C28-H60=1.0812 C29-C24=1.4186 C29-C28=1.4058 C29-N30=1.3598 N30-Mo8=2.0801 N30-C29=1.3598 N30-C31=1.3623 C31-N30=1.3623 C31-C32=1.3854 C31-H61=1.0841 C32-C31=1.3854 C32-O33=1.2160 C32-Cl34=1.8292 O33-C32=1.2160 Cl34-C32=1.8292 C35-N7=1.3569 C35-Mo8=2.8591 C35-C36=1.4036 C35-C40=1.4196 C36-C35=1.4036 C36-C37=1.3750 C36-H62=1.0778 C37-C36=1.3750 C37-C38=1.3927 C37-H63=1.0788 C38-C37=1.3927 C38-C39=1.3778 C38-H64=1.0791 C39-C38=1.3778 C39-C40=1.4016 C39-H65=1.0810 C40-C35=1.4196 C40-C39=1.4016 C40-N41=1.3721 N41-Mo8=2.0476 N41-C40=1.3721 N41-C42=1.4142 C42-N41=1.4142 C42-C43=1.4877 C42-H66=1.1022 C42-N73=1.5944 C43-C42=1.4877 C43-O44=1.1992 C43-Cl45=1.7528 O44-C43=1.1992 Cl45-C43=1.7528 C46-N9=1.3347 C46-C47=1.4172 C46-C51=1.4297 C47-C46=1.4172 C47-C48=1.3654 C47-H67=1.0779 C48-C47=1.3654 C48-C49=1.4065 C48-H68=1.0794 C49-C48=1.4065 C49-C50=1.3658 C49-H69=1.0793 C50-C49=1.3658 C50-C51=1.4121 C50-H70=1.0801 C51-C46=1.4297 C51-C50=1.4121 C51-N52=1.3464 N52-Mo8=2.1098 N52-C51=1.3464 N52-C53=1.3602 C53-N52=1.3602 C53-C54=1.3906 C53-H71=1.0780 C54-C53=1.3906 C54-O55=1.2094 C54-Cl56=1.8441 O55-C54=1.2094 Cl56-C54=1.8441 H57-C25=1.0782 H58-C26=1.0790 H59-C27=1.0789 H60-C28=1.0812 H61-C31=1.0841 H62-C36=1.0778 H63-C37=1.0788 H64-C38=1.0791 H65-C39=1.0810 H66-C42=1.1022 H67-C47=1.0779 H68-C48=1.0794 H69-C49=1.0793 H70-C50=1.0801 H71-C53=1.0780 N72-N73=1.1778 N73-C42=1.5944 N73-N72=1.1778 N73-H74=1.0422 H74-N73=1.0422 C H Rav=1.0880 sigma=0.0097 Rmin=1.0778 Rmax=1.1135 27 C C Rav=1.4168 sigma=0.0501 Rmin=1.3654 Rmax=1.5328 24 N H Rav=1.0422 sigma=0.0000 Rmin=1.0422 Rmax=1.0422 1 N C Rav=1.4118 sigma=0.0673 Rmin=1.3347 Rmax=1.5944 16 N N Rav=1.1778 sigma=0.0000 Rmin=1.1778 Rmax=1.1778 1 O C Rav=1.2082 sigma=0.0069 Rmin=1.1992 Rmax=1.2160 3 Cl C Rav=1.8087 sigma=0.0400 Rmin=1.7528 Rmax=1.8441 3 Mo C Rav=2.8591 sigma=0.0000 Rmin=2.8591 Rmax=2.8591 1 Mo N Rav=2.0714 sigma=0.0945 Rmin=1.9635 Rmax=2.2750 7 selected bond angles (degree) -------------------- Mo8-N1-C2=121.73 C24-N1-C2=118.07 C24-N1-Mo8=120.10 C3-C2-N1=107.60 H20-C2-N1=110.83 H20-C2-C3=111.35 H21-C2-N1=109.23 H21-C2-C3=110.24 H21-C2-H20=107.58 N4-C3-C2=106.80 H22-C3-C2=110.89 H22-C3-N4=110.76 H23-C3-C2=110.27 H23-C3-N4=109.17 H23-C3-H22=108.93 C5-N4-C3=111.58 Mo8-N4-C3=106.25 Mo8-N4-C5=109.65 C11-N4-C3=110.74 C11-N4-C5=109.37 C11-N4-Mo8=109.19 C6-C5-N4=108.27 H18-C5-N4=110.21 H18-C5-C6=111.23 H19-C5-N4=108.82 H19-C5-C6=109.68 H19-C5-H18=108.59 N7-C6-C5=107.22 H16-C6-C5=111.10 H16-C6-N7=109.50 H17-C6-C5=110.48 H17-C6-N7=110.43 H17-C6-H16=108.12 Mo8-N7-C6=125.77 C35-N7-C6=116.19 C35-N7-Mo8=117.71 N4-Mo8-N1= 69.39 N7-Mo8-N1=115.66 N7-Mo8-N4= 70.27 N9-Mo8-N1=104.27 N9-Mo8-N4= 69.24 N9-Mo8-N7=105.54 N30-Mo8-N1= 75.63 N30-Mo8-N4=124.09 N30-Mo8-N7=165.27 N30-Mo8-N9= 79.25 C35-Mo8-N1=117.35 C35-Mo8-N4= 92.84 C35-Mo8-N7= 24.85 C35-Mo8-N9=125.14 C35-Mo8-N30=142.50 N41-Mo8-N1= 86.98 N41-Mo8-N4=123.91 N41-Mo8-N7= 76.61 N41-Mo8-N9=165.69 N41-Mo8-N30= 95.36 N41-Mo8-C35= 53.57 N52-Mo8-N1=160.56 N52-Mo8-N4=126.82 N52-Mo8-N7= 82.32 N52-Mo8-N9= 75.97 N52-Mo8-N30= 85.44 N52-Mo8-C35= 75.60 N52-Mo8-N41= 90.47 C10-N9-Mo8=123.85 C46-N9-Mo8=117.77 C46-N9-C10=117.74 C11-C10-N9=107.30 H12-C10-N9=109.87 H12-C10-C11=111.15 H13-C10-N9=110.06 H13-C10-C11=110.31 H13-C10-H12=108.17 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=337.27 C3-C2-N1-C24=160.84 H20-C2-N1-Mo8=215.30 H20-C2-N1-C24= 38.87 H21-C2-N1-Mo8= 96.94 H21-C2-N1-C24=280.51 N4-C3-C2-N1=339.29 N4-C3-C2-H20=100.94 N4-C3-C2-H21=220.26 H22-C3-C2-N1=218.53 H22-C3-C2-H20=340.18 H22-C3-C2-H21= 99.50 H23-C3-C2-N1= 97.80 H23-C3-C2-H20=219.44 H23-C3-C2-H21=338.76 C5-N4-C3-C2=167.47 C5-N4-C3-H22=288.32 C5-N4-C3-H23= 48.26 Mo8-N4-C3-C2= 48.01 Mo8-N4-C3-H22=168.86 Mo8-N4-C3-H23=288.79 C11-N4-C3-C2=289.56 C11-N4-C3-H22= 50.41 C11-N4-C3-H23=170.34 C6-C5-N4-C3=282.25 C6-C5-N4-Mo8= 39.69 C6-C5-N4-C11=159.39 H18-C5-N4-C3= 44.11 H18-C5-N4-Mo8=161.55 H18-C5-N4-C11=281.25 H19-C5-N4-C3=163.09 H19-C5-N4-Mo8=280.53 H19-C5-N4-C11= 40.23 N7-C6-C5-N4=343.03 N7-C6-C5-H18=221.80 N7-C6-C5-H19=101.65 H16-C6-C5-N4=102.64 H16-C6-C5-H18=341.42 H16-C6-C5-H19=221.26 H17-C6-C5-N4=222.64 H17-C6-C5-H18=101.41 H17-C6-C5-H19=341.26 Mo8-N7-C6-C5=340.22 Mo8-N7-C6-H16=219.59 Mo8-N7-C6-H17=100.64 C35-N7-C6-C5=167.06 C35-N7-C6-H16= 46.43 C35-N7-C6-H17=287.48 N4-Mo8-N1-C2= 38.70 N4-Mo8-N1-C24=215.06 N7-Mo8-N1-C2=344.21 N7-Mo8-N1-C24=160.57 N9-Mo8-N1-C2= 99.60 N9-Mo8-N1-C24=275.96 N30-Mo8-N1-C2=174.31 N30-Mo8-N1-C24=350.67 C35-Mo8-N1-C2=316.46 C35-Mo8-N1-C24=132.82 N41-Mo8-N1-C2=270.63 N41-Mo8-N1-C24= 86.99 N52-Mo8-N1-C2=187.82 N52-Mo8-N1-C24= 4.18 N1-Mo8-N4-C3=313.79 N1-Mo8-N4-C5=193.07 N1-Mo8-N4-C11= 73.25 N7-Mo8-N4-C3= 82.57 N7-Mo8-N4-C5=321.85 N7-Mo8-N4-C11=202.04 N9-Mo8-N4-C3=198.69 N9-Mo8-N4-C5= 77.97 N9-Mo8-N4-C11=318.16 N30-Mo8-N4-C3=258.86 N30-Mo8-N4-C5=138.14 N30-Mo8-N4-C11= 18.33 C35-Mo8-N4-C3= 72.00 C35-Mo8-N4-C5=311.28 C35-Mo8-N4-C11=191.47 N41-Mo8-N4-C3= 25.08 N41-Mo8-N4-C5=264.36 N41-Mo8-N4-C11=144.55 N52-Mo8-N4-C3=146.10 N52-Mo8-N4-C5= 25.38 N52-Mo8-N4-C11=265.57 N1-Mo8-N7-C6= 86.82 N1-Mo8-N7-C35=259.89 N4-Mo8-N7-C6= 32.78 N4-Mo8-N7-C35=205.85 N9-Mo8-N7-C6=332.16 N9-Mo8-N7-C35=145.22 N30-Mo8-N7-C6=224.94 N30-Mo8-N7-C35= 38.01 C35-Mo8-N7-C6=186.93 N41-Mo8-N7-C6=166.77 N41-Mo8-N7-C35=339.84 N52-Mo8-N7-C6=259.10 N52-Mo8-N7-C35= 72.16 C10-N9-Mo8-N1=333.99 C10-N9-Mo8-N4= 34.99 C10-N9-Mo8-N7= 96.30 C10-N9-Mo8-N30=261.98 C10-N9-Mo8-C35=113.34 C10-N9-Mo8-N41=193.05 C10-N9-Mo8-N52=174.04 C46-N9-Mo8-N1=144.63 C46-N9-Mo8-N4=205.63 C46-N9-Mo8-N7=266.94 C46-N9-Mo8-N30= 72.62 C46-N9-Mo8-C35=283.98 C46-N9-Mo8-N41= 3.69 C46-N9-Mo8-N52=344.68 C11-C10-N9-Mo8=339.59 C11-C10-N9-C46=168.94 H12-C10-N9-Mo8=218.64 H12-C10-N9-C46= 47.99 H13-C10-N9-Mo8= 99.64 H13-C10-N9-C46=288.99 CMA Distance (Angstroems) --------------------------- R(CMA): 4.1376 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 236 : : # atomic orbitals 232 : : # shells 124 : : # electrons 238 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -134.5984577 -0.134598E+03 0.300E-04 0.53 0.0 T 2 -134.5984577 0.127181E-07 0.473E-04 0.53 24.6 T 3 -134.5984577 -0.127168E-07 0.268E-04 0.53 43.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.1049641 -30.0676 ... ... ... ... 113 2.0000 -0.4069847 -11.0746 114 2.0000 -0.4054855 -11.0338 115 2.0000 -0.3914926 -10.6531 116 2.0000 -0.3898987 -10.6097 117 2.0000 -0.3785945 -10.3021 118 2.0000 -0.3684356 -10.0256 119 1.9999 -0.3557635 -9.6808 (HOMO) 120 0.0001 -0.3361981 -9.1484 (LUMO) 121 -0.3186063 -8.6697 122 -0.3165005 -8.6124 123 -0.3056812 -8.3180 124 -0.3041236 -8.2756 ... ... ... 232 1.7866138 48.6162 ------------------------------------------------------------- HL-Gap 0.0195654 Eh 0.5324 eV Fermi-level -0.3459808 Eh -9.4146 eV SCC (total) 0 d, 0 h, 0 min, 0.071 sec SCC setup ... 0 min, 0.002 sec ( 2.465%) Dispersion ... 0 min, 0.001 sec ( 1.471%) classical contributions ... 0 min, 0.000 sec ( 0.188%) integral evaluation ... 0 min, 0.009 sec ( 12.451%) iterations ... 0 min, 0.029 sec ( 41.096%) molecular gradient ... 0 min, 0.029 sec ( 40.683%) printout ... 0 min, 0.001 sec ( 1.580%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.950519352342 Eh :: :: total w/o Gsasa/hb -132.918367116404 Eh :: :: gradient norm 0.000620879266 Eh/a0 :: :: HOMO-LUMO gap 0.532401808984 eV :: ::.................................................:: :: SCC energy -134.598457744961 Eh :: :: -> isotropic ES 0.215909886112 Eh :: :: -> anisotropic ES -0.012278550306 Eh :: :: -> anisotropic XC 0.063128547992 Eh :: :: -> dispersion -0.149557729074 Eh :: :: -> Gsolv -0.074068615724 Eh :: :: -> Gelec -0.041916379786 Eh :: :: -> Gsasa -0.036676115809 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.638950041944 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000108 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00063 estimated CPU time 33.38 min estimated wall time 2.78 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : -7.91 15.89 34.87 41.08 50.30 50.80 eigval : 56.96 62.01 68.79 71.38 75.38 81.04 eigval : 82.57 96.44 102.93 118.22 130.81 134.94 eigval : 138.82 141.08 158.95 162.39 168.02 178.11 eigval : 185.71 196.94 204.24 210.75 215.39 225.15 eigval : 227.18 237.77 255.89 267.09 272.42 288.65 eigval : 295.58 297.28 303.79 308.38 324.90 336.67 eigval : 338.60 355.76 356.92 370.95 380.87 385.35 eigval : 390.09 394.88 400.81 405.73 407.82 432.63 eigval : 445.81 456.99 473.78 483.70 489.69 495.21 eigval : 497.76 500.06 506.74 514.03 522.90 524.30 eigval : 540.37 544.36 550.52 558.36 563.70 579.51 eigval : 581.43 590.00 597.44 609.16 614.50 639.28 eigval : 644.14 672.61 679.57 687.75 695.50 713.55 eigval : 715.58 742.18 754.96 758.47 764.99 771.54 eigval : 772.15 786.82 819.55 841.49 844.93 846.99 eigval : 853.71 859.86 862.21 867.62 868.68 882.13 eigval : 884.77 894.74 896.41 903.96 907.86 915.82 eigval : 916.08 928.07 951.30 978.59 995.78 1006.52 eigval : 1032.24 1052.15 1056.97 1075.02 1076.11 1078.55 eigval : 1079.45 1084.91 1089.04 1102.65 1105.11 1107.20 eigval : 1111.12 1131.08 1134.73 1148.99 1152.10 1159.97 eigval : 1176.59 1177.71 1178.26 1187.02 1188.91 1190.02 eigval : 1199.76 1200.81 1205.89 1216.49 1219.95 1225.07 eigval : 1234.03 1238.54 1242.41 1260.93 1290.28 1302.34 eigval : 1308.29 1310.12 1311.45 1322.33 1323.13 1325.87 eigval : 1328.78 1332.55 1334.12 1338.94 1344.04 1346.96 eigval : 1351.84 1359.83 1378.12 1388.34 1422.93 1425.54 eigval : 1433.03 1438.32 1445.61 1448.29 1451.26 1456.66 eigval : 1458.62 1466.29 1473.00 1476.11 1524.39 1537.71 eigval : 1549.62 1573.74 1575.16 1587.06 1662.82 1706.80 eigval : 1718.24 1750.72 2697.12 2836.12 2845.37 2895.20 eigval : 2902.40 2917.00 2922.10 2923.48 2933.50 2938.16 eigval : 2940.28 2971.30 2993.37 3004.53 3026.75 3059.82 eigval : 3068.27 3080.37 3089.53 3091.26 3092.67 3094.93 eigval : 3099.13 3099.90 3101.42 3108.46 3111.75 3112.68 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.1049636 -30.0676 ... ... ... ... 107 2.0000 -0.4294113 -11.6849 108 2.0000 -0.4282616 -11.6536 109 2.0000 -0.4272844 -11.6270 110 2.0000 -0.4249635 -11.5638 111 2.0000 -0.4217451 -11.4763 112 2.0000 -0.4111870 -11.1890 113 2.0000 -0.4069850 -11.0746 114 2.0000 -0.4054854 -11.0338 115 2.0000 -0.3914924 -10.6531 116 2.0000 -0.3898989 -10.6097 117 2.0000 -0.3785945 -10.3021 118 2.0000 -0.3684354 -10.0256 119 1.9999 -0.3557636 -9.6808 (HOMO) 120 0.0001 -0.3361983 -9.1484 (LUMO) 121 -0.3186057 -8.6697 122 -0.3164996 -8.6124 123 -0.3056816 -8.3180 124 -0.3041234 -8.2756 125 -0.2708415 -7.3700 126 -0.2372290 -6.4553 127 -0.2346325 -6.3847 128 -0.2311081 -6.2888 129 -0.2265794 -6.1655 130 -0.2253486 -6.1320 ... ... ... 232 1.7866135 48.6162 ------------------------------------------------------------- HL-Gap 0.0195653 Eh 0.5324 eV Fermi-level -0.3459810 Eh -9.4146 eV # Z covCN q C6AA α(0) 1 7 N 2.700 -0.220 25.789 7.542 2 6 C 3.817 -0.013 20.797 6.491 3 6 C 3.821 -0.031 21.110 6.539 4 7 N 3.513 -0.086 22.908 7.109 5 6 C 3.801 -0.031 21.124 6.544 6 6 C 3.809 0.002 20.543 6.452 7 7 N 2.700 -0.216 25.717 7.532 8 42 Mo 7.113 0.569 359.702 39.008 9 7 N 2.695 -0.212 25.619 7.517 10 6 C 3.797 -0.004 20.647 6.470 11 6 C 3.804 -0.032 21.134 6.545 12 1 H 0.924 0.080 1.978 2.199 13 1 H 0.924 0.094 1.840 2.121 14 1 H 0.924 0.106 1.729 2.056 15 1 H 0.924 0.097 1.809 2.103 16 1 H 0.924 0.088 1.900 2.155 17 1 H 0.923 0.082 1.960 2.189 18 1 H 0.924 0.107 1.724 2.053 19 1 H 0.924 0.098 1.807 2.102 20 1 H 0.924 0.095 1.831 2.116 21 1 H 0.921 0.104 1.751 2.069 22 1 H 0.924 0.111 1.687 2.031 23 1 H 0.924 0.106 1.729 2.056 24 6 C 3.059 0.054 26.723 8.477 25 6 C 2.912 -0.063 29.558 8.915 26 6 C 2.917 -0.033 28.822 8.804 27 6 C 2.916 -0.034 28.854 8.808 28 6 C 2.914 -0.036 28.884 8.813 29 6 C 3.074 0.071 26.343 8.415 30 7 N 2.682 -0.159 24.432 7.341 31 6 C 2.931 -0.014 28.373 8.736 32 6 C 2.720 0.270 22.438 7.754 33 8 O 0.872 -0.468 23.088 6.443 34 17 Cl 0.933 -0.280 108.093 15.906 35 6 C 3.126 0.061 26.448 8.421 36 6 C 2.914 -0.044 29.103 8.846 37 6 C 2.917 -0.029 28.734 8.790 38 6 C 2.917 -0.027 28.665 8.780 39 6 C 2.913 -0.053 29.320 8.879 40 6 C 3.090 0.066 26.426 8.426 41 7 N 2.686 -0.225 25.926 7.562 42 6 C 3.779 0.055 19.677 6.319 43 6 C 2.726 0.289 22.100 7.696 44 8 O 0.873 -0.347 20.651 6.093 45 17 Cl 0.940 -0.113 102.680 15.502 46 6 C 3.081 0.077 26.198 8.391 47 6 C 2.911 -0.050 29.234 8.866 48 6 C 2.915 -0.024 28.608 8.771 49 6 C 2.915 -0.029 28.727 8.789 50 6 C 2.912 -0.035 28.867 8.810 51 6 C 3.065 0.077 26.222 8.397 52 7 N 2.679 -0.135 23.930 7.265 53 6 C 2.945 -0.026 28.643 8.778 54 6 C 2.720 0.279 22.285 7.728 55 8 O 0.868 -0.423 22.145 6.309 56 17 Cl 0.951 -0.314 109.232 15.989 57 1 H 0.926 0.060 2.194 2.316 58 1 H 0.926 0.058 2.221 2.330 59 1 H 0.926 0.047 2.356 2.400 60 1 H 0.925 0.022 2.708 2.574 61 1 H 0.925 0.047 2.359 2.402 62 1 H 0.926 0.057 2.236 2.338 63 1 H 0.926 0.053 2.283 2.363 64 1 H 0.926 0.051 2.305 2.374 65 1 H 0.926 0.032 2.559 2.502 66 1 H 0.923 0.099 1.791 2.093 67 1 H 0.926 0.060 2.195 2.317 68 1 H 0.926 0.055 2.260 2.351 69 1 H 0.926 0.048 2.339 2.392 70 1 H 0.926 0.032 2.557 2.501 71 1 H 0.926 0.064 2.157 2.297 72 7 N 0.983 -0.279 26.770 7.442 73 7 N 2.727 0.096 19.589 6.573 74 1 H 0.858 0.167 1.294 1.782 Mol. C6AA /au·bohr⁶ : 89897.652328 Mol. C8AA /au·bohr⁸ : 2648340.548787 Mol. α(0) /au : 476.169550 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 3.445 -- 24 C 1.238 2 C 1.012 8 Mo 0.886 2 6 C 3.973 -- 1 N 1.012 3 C 0.983 20 H 0.946 21 H 0.868 3 6 C 3.953 -- 2 C 0.983 4 N 0.966 22 H 0.955 23 H 0.945 4 7 N 3.551 -- 3 C 0.966 5 C 0.964 11 C 0.963 8 Mo 0.523 5 6 C 3.952 -- 6 C 0.987 4 N 0.964 18 H 0.957 19 H 0.953 6 6 C 3.972 -- 7 N 0.997 5 C 0.987 16 H 0.952 17 H 0.944 7 7 N 3.454 -- 35 C 1.217 6 C 0.997 8 Mo 0.961 8 42 Mo 7.039 -- 7 N 0.961 1 N 0.886 41 N 0.810 9 N 0.783 30 N 0.726 52 N 0.663 4 N 0.523 9 7 N 3.447 -- 46 C 1.319 10 C 0.997 8 Mo 0.783 10 6 C 3.970 -- 9 N 0.997 11 C 0.987 12 H 0.953 13 H 0.938 11 6 C 3.953 -- 10 C 0.987 4 N 0.963 14 H 0.957 15 H 0.951 12 1 H 0.989 -- 10 C 0.953 13 1 H 0.987 -- 10 C 0.938 14 1 H 0.987 -- 11 C 0.957 15 1 H 0.990 -- 11 C 0.951 16 1 H 0.991 -- 6 C 0.952 17 1 H 0.990 -- 6 C 0.944 18 1 H 0.987 -- 5 C 0.957 19 1 H 0.990 -- 5 C 0.953 20 1 H 0.987 -- 2 C 0.946 21 1 H 0.986 -- 2 C 0.868 22 1 H 0.986 -- 3 C 0.955 23 1 H 0.988 -- 3 C 0.945 24 6 C 3.959 -- 25 C 1.278 1 N 1.238 29 C 1.184 25 6 C 3.980 -- 26 C 1.514 24 C 1.278 57 H 0.962 28 C 0.105 26 6 C 3.968 -- 25 C 1.514 27 C 1.343 58 H 0.969 27 6 C 3.963 -- 28 C 1.517 26 C 1.343 59 H 0.969 28 6 C 3.977 -- 27 C 1.517 29 C 1.289 60 H 0.964 25 C 0.105 29 6 C 3.968 -- 28 C 1.289 30 N 1.212 24 C 1.184 30 7 N 3.487 -- 31 C 1.218 29 C 1.212 8 Mo 0.726 31 6 C 3.923 -- 32 C 1.328 30 N 1.218 61 H 0.918 33 O 0.104 32 6 C 3.897 -- 33 O 1.646 31 C 1.328 34 Cl 0.791 33 8 O 1.965 -- 32 C 1.646 34 Cl 0.132 31 C 0.104 34 17 Cl 1.019 -- 32 C 0.791 33 O 0.132 35 6 C 3.969 -- 36 C 1.300 7 N 1.217 40 C 1.190 36 6 C 3.974 -- 37 C 1.497 35 C 1.300 62 H 0.962 39 C 0.102 37 6 C 3.984 -- 36 C 1.497 38 C 1.368 63 H 0.969 38 6 C 3.972 -- 39 C 1.483 37 C 1.368 64 H 0.970 39 6 C 3.982 -- 38 C 1.483 40 C 1.321 65 H 0.953 36 C 0.102 40 6 C 3.968 -- 39 C 1.321 35 C 1.190 41 N 1.183 41 7 N 3.378 -- 40 C 1.183 42 C 1.058 8 Mo 0.810 42 6 C 3.985 -- 41 N 1.058 43 C 1.000 66 H 0.885 73 N 0.754 72 N 0.140 43 6 C 3.911 -- 44 O 1.807 42 C 1.000 45 Cl 0.964 44 8 O 2.136 -- 43 C 1.807 45 Cl 0.166 45 17 Cl 1.256 -- 43 C 0.964 44 O 0.166 46 6 C 3.974 -- 9 N 1.319 47 C 1.235 51 C 1.143 47 6 C 3.984 -- 48 C 1.568 46 C 1.235 67 H 0.962 50 C 0.111 48 6 C 3.982 -- 47 C 1.568 49 C 1.295 68 H 0.969 49 6 C 3.985 -- 50 C 1.560 48 C 1.295 69 H 0.969 50 6 C 3.985 -- 49 C 1.560 51 C 1.257 70 H 0.963 47 C 0.111 51 6 C 3.972 -- 52 N 1.270 50 C 1.257 46 C 1.143 52 7 N 3.523 -- 51 C 1.270 53 C 1.230 8 Mo 0.663 53 6 C 3.913 -- 54 C 1.306 52 N 1.230 71 H 0.931 55 O 0.107 54 6 C 3.898 -- 55 O 1.686 53 C 1.306 56 Cl 0.778 55 8 O 2.044 -- 54 C 1.686 56 Cl 0.140 53 C 0.107 56 17 Cl 0.970 -- 54 C 0.778 55 O 0.140 57 1 H 0.996 -- 25 C 0.962 58 1 H 0.996 -- 26 C 0.969 59 1 H 0.996 -- 27 C 0.969 60 1 H 0.999 -- 28 C 0.964 61 1 H 0.996 -- 31 C 0.918 62 1 H 0.996 -- 36 C 0.962 63 1 H 0.996 -- 37 C 0.969 64 1 H 0.997 -- 38 C 0.970 65 1 H 0.998 -- 39 C 0.953 66 1 H 0.988 -- 42 C 0.885 67 1 H 0.996 -- 47 C 0.962 68 1 H 0.996 -- 48 C 0.969 69 1 H 0.997 -- 49 C 0.969 70 1 H 0.998 -- 50 C 0.963 71 1 H 0.994 -- 53 C 0.931 72 7 N 2.476 -- 73 N 1.965 42 C 0.140 73 7 N 3.752 -- 72 N 1.965 74 H 0.875 42 C 0.754 74 1 H 0.970 -- 73 N 0.875 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.547 -6.147 -6.227 full: -0.387 -4.971 -5.105 18.138 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -3.625 33.486 166.585 65.305 21.968 -162.959 q+dip: -5.204 21.851 143.248 51.854 20.613 -138.044 full: -4.733 20.571 143.199 52.051 21.461 -138.467 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 764.9215629 center of mass at/Å : -3.5981368 -4.1159782 4.1671387 moments of inertia/u·Å² : 0.5456065E+04 0.6724215E+04 0.7988882E+04 rotational constants/cm⁻¹ : 0.3089705E-02 0.2507004E-02 0.2110137E-02 * 78 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4415449 2 6 C 3 6 C 1.5327746 3 6 C 4 7 N 1.4655759 4 7 N 5 6 C 1.4677483 5 6 C 6 6 C 1.5297230 6 6 C 7 7 N 1.4463405 1 7 N 8 42 Mo 2.0004746 7 7 N 8 42 Mo 1.9634871 8 42 Mo 9 7 N 2.0232044 9 7 N 10 6 C 1.4470075 4 7 N 11 6 C 1.4697196 10 6 C 11 6 C 1.5318417 10 6 C 12 1 H 1.0970114 10 6 C 13 1 H 1.0969937 11 6 C 14 1 H 1.0953136 11 6 C 15 1 H 1.0905114 6 6 C 16 1 H 1.0970903 6 6 C 17 1 H 1.0979848 5 6 C 18 1 H 1.0954472 5 6 C 19 1 H 1.0912838 2 6 C 20 1 H 1.0956706 2 6 C 21 1 H 1.1135289 3 6 C 22 1 H 1.0960925 3 6 C 23 1 H 1.0932877 1 7 N 24 6 C 1.3507562 24 6 C 25 6 C 1.4086120 25 6 C 26 6 C 1.3738773 26 6 C 27 6 C 1.3983868 27 6 C 28 6 C 1.3717248 24 6 C 29 6 C 1.4186003 28 6 C 29 6 C 1.4058361 8 42 Mo 30 7 N 2.0801330 29 6 C 30 7 N 1.3597809 30 7 N 31 6 C 1.3622526 31 6 C 32 6 C 1.3853894 32 6 C 33 8 O 1.2160452 7 7 N 35 6 C 1.3569303 35 6 C 36 6 C 1.4036026 36 6 C 37 6 C 1.3750163 37 6 C 38 6 C 1.3926677 38 6 C 39 6 C 1.3778048 35 6 C 40 6 C 1.4195690 39 6 C 40 6 C 1.4015863 8 42 Mo 41 7 N 2.0476024 40 6 C 41 7 N 1.3720510 41 7 N 42 6 C 1.4142071 42 6 C 43 6 C 1.4877274 43 6 C 44 8 O 1.1992376 43 6 C 45 17 Cl 1.7527770 9 7 N 46 6 C 1.3346565 46 6 C 47 6 C 1.4172462 47 6 C 48 6 C 1.3654054 48 6 C 49 6 C 1.4064807 49 6 C 50 6 C 1.3658123 46 6 C 51 6 C 1.4296891 50 6 C 51 6 C 1.4120706 8 42 Mo 52 7 N 2.1097658 (max) 51 6 C 52 7 N 1.3463570 52 7 N 53 6 C 1.3601878 53 6 C 54 6 C 1.3905740 54 6 C 55 8 O 1.2093946 25 6 C 57 1 H 1.0782291 26 6 C 58 1 H 1.0790175 27 6 C 59 1 H 1.0789247 28 6 C 60 1 H 1.0812204 31 6 C 61 1 H 1.0840818 36 6 C 62 1 H 1.0778468 37 6 C 63 1 H 1.0787621 38 6 C 64 1 H 1.0790512 39 6 C 65 1 H 1.0809804 42 6 C 66 1 H 1.1021641 47 6 C 67 1 H 1.0779402 48 6 C 68 1 H 1.0794059 49 6 C 69 1 H 1.0792522 50 6 C 70 1 H 1.0800943 53 6 C 71 1 H 1.0780076 72 7 N 73 7 N 1.1778199 73 7 N 74 1 H 1.0421921 (min) * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0879702 1.1135289 1.0778468 6 C 6 C 24 1.4167508 1.5327746 1.3654054 1 H 7 N 1 1.0421921 1.0421921 1.0421921 6 C 7 N 15 1.3996744 1.4697196 1.3346565 7 N 7 N 1 1.1778199 1.1778199 1.1778199 6 C 8 O 3 1.2082258 1.2160452 1.1992376 6 C 17 Cl 1 1.7527770 1.7527770 1.7527770 7 N 42 Mo 6 2.0374445 2.1097658 1.9634871 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : -7.91 15.89 34.87 41.08 50.30 50.80 eigval : 56.96 62.01 68.79 71.38 75.38 81.04 eigval : 82.57 96.44 102.93 118.22 130.81 134.94 eigval : 138.82 141.08 158.95 162.39 168.02 178.11 eigval : 185.71 196.94 204.24 210.75 215.39 225.15 eigval : 227.18 237.77 255.89 267.09 272.42 288.65 eigval : 295.58 297.28 303.79 308.38 324.90 336.67 eigval : 338.60 355.76 356.92 370.95 380.87 385.35 eigval : 390.09 394.88 400.81 405.73 407.82 432.63 eigval : 445.81 456.99 473.78 483.70 489.69 495.21 eigval : 497.76 500.06 506.74 514.03 522.90 524.30 eigval : 540.37 544.36 550.52 558.36 563.70 579.51 eigval : 581.43 590.00 597.44 609.16 614.50 639.28 eigval : 644.14 672.61 679.57 687.75 695.50 713.55 eigval : 715.58 742.18 754.96 758.47 764.99 771.54 eigval : 772.15 786.82 819.55 841.49 844.93 846.99 eigval : 853.71 859.86 862.21 867.62 868.68 882.13 eigval : 884.77 894.74 896.41 903.96 907.86 915.82 eigval : 916.08 928.07 951.30 978.59 995.78 1006.52 eigval : 1032.24 1052.15 1056.97 1075.02 1076.11 1078.55 eigval : 1079.45 1084.91 1089.04 1102.65 1105.11 1107.20 eigval : 1111.12 1131.08 1134.73 1148.99 1152.10 1159.97 eigval : 1176.59 1177.71 1178.26 1187.02 1188.91 1190.02 eigval : 1199.76 1200.81 1205.89 1216.49 1219.95 1225.07 eigval : 1234.03 1238.54 1242.41 1260.93 1290.28 1302.34 eigval : 1308.29 1310.12 1311.45 1322.33 1323.13 1325.87 eigval : 1328.78 1332.55 1334.12 1338.94 1344.04 1346.96 eigval : 1351.84 1359.83 1378.12 1388.34 1422.93 1425.54 eigval : 1433.03 1438.32 1445.61 1448.29 1451.26 1456.66 eigval : 1458.62 1466.29 1473.00 1476.11 1524.39 1537.71 eigval : 1549.62 1573.74 1575.16 1587.06 1662.82 1706.80 eigval : 1718.24 1750.72 2697.12 2836.12 2845.37 2895.20 eigval : 2902.40 2917.00 2922.10 2923.48 2933.50 2938.16 eigval : 2940.28 2971.30 2993.37 3004.53 3026.75 3059.82 eigval : 3068.27 3080.37 3089.53 3091.26 3092.67 3094.93 eigval : 3099.13 3099.90 3101.42 3108.46 3111.75 3112.68 reduced masses (amu) 1: 20.89 2: 22.98 3: 23.03 4: 18.39 5: 21.12 6: 22.50 7: 19.71 8: 20.73 9: 21.31 10: 20.77 11: 26.51 12: 20.74 13: 18.81 14: 18.21 15: 25.50 16: 17.48 17: 15.87 18: 17.73 19: 18.96 20: 17.16 21: 22.76 22: 26.36 23: 16.38 24: 13.55 25: 15.57 26: 14.28 27: 13.27 28: 13.45 29: 14.14 30: 15.41 31: 18.28 32: 18.24 33: 17.06 34: 15.20 35: 15.34 36: 11.81 37: 13.00 38: 12.63 39: 24.37 40: 34.36 41: 44.15 42: 21.70 43: 24.08 44: 17.54 45: 15.91 46: 24.51 47: 22.96 48: 14.91 49: 20.70 50: 12.11 51: 12.88 52: 16.13 53: 15.56 54: 16.18 55: 16.53 56: 17.58 57: 21.32 58: 12.58 59: 18.37 60: 14.66 61: 19.42 62: 13.30 63: 12.35 64: 12.22 65: 12.20 66: 11.52 67: 11.23 68: 10.73 69: 12.15 70: 11.48 71: 12.16 72: 10.87 73: 13.15 74: 11.96 75: 12.67 76: 12.97 77: 12.21 78: 12.73 79: 12.31 80: 12.45 81: 11.94 82: 11.69 83: 11.71 84: 10.86 85: 11.20 86: 12.60 87: 11.56 88: 11.47 89: 11.75 90: 4.68 91: 3.51 92: 10.47 93: 5.87 94: 4.54 95: 6.58 96: 7.58 97: 7.81 98: 9.35 99: 5.70 100: 11.26 101: 11.09 102: 4.32 103: 4.49 104: 3.63 105: 9.42 106: 5.83 107: 5.37 108: 11.09 109: 10.56 110: 3.97 111: 11.31 112: 3.79 113: 3.80 114: 3.34 115: 3.15 116: 3.15 117: 8.18 118: 10.83 119: 8.66 120: 8.52 121: 8.41 122: 8.07 123: 7.91 124: 8.80 125: 7.54 126: 6.32 127: 10.21 128: 7.07 129: 9.19 130: 8.60 131: 8.25 132: 8.28 133: 9.43 134: 7.01 135: 6.95 136: 9.67 137: 7.44 138: 6.33 139: 1.87 140: 2.78 141: 4.01 142: 4.21 143: 2.59 144: 5.66 145: 3.38 146: 3.77 147: 3.70 148: 4.99 149: 5.18 150: 5.63 151: 3.76 152: 4.98 153: 4.71 154: 5.19 155: 7.93 156: 8.65 157: 4.12 158: 4.62 159: 4.70 160: 8.13 161: 8.06 162: 6.78 163: 7.37 164: 4.89 165: 9.96 166: 6.00 167: 9.71 168: 4.53 169: 7.76 170: 11.72 171: 11.12 172: 11.71 173: 9.21 174: 8.84 175: 8.75 176: 3.77 177: 5.81 178: 7.56 179: 8.34 180: 4.29 181: 2.22 182: 7.59 183: 2.49 184: 3.47 185: 11.58 186: 11.53 187: 11.44 188: 11.35 189: 11.35 190: 11.31 191: 13.20 192: 13.24 193: 13.37 194: 13.73 195: 1.75 196: 1.70 197: 1.71 198: 1.94 199: 1.95 200: 1.52 201: 1.52 202: 1.73 203: 1.74 204: 1.76 205: 1.77 206: 1.73 207: 1.74 208: 1.73 209: 1.76 210: 1.80 211: 1.80 212: 1.78 213: 1.80 214: 1.78 215: 1.79 216: 1.79 217: 1.87 218: 1.85 219: 1.85 220: 1.89 221: 1.87 222: 1.89 IR intensities (km·mol⁻¹) 1: 1.69 2: 1.88 3: 4.17 4: 5.13 5: 10.18 6: 1.76 7: 23.14 8: 6.52 9: 2.35 10: 2.64 11: 13.02 12: 1.18 13: 4.48 14: 6.62 15: 1.39 16: 0.86 17: 2.52 18: 2.71 19: 3.88 20: 1.46 21: 4.13 22: 3.33 23: 9.78 24: 1.55 25: 2.75 26: 5.55 27: 0.15 28: 8.28 29: 4.32 30: 4.23 31: 5.94 32: 1.70 33: 66.04 34: 14.21 35: 3.08 36: 28.42 37: 6.15 38: 19.59 39: 6.64 40: 32.07 41: 3.59 42: 60.80 43: 18.50 44: 18.87 45: 1.78 46: 4.76 47: 28.95 48: 9.21 49: 7.26 50: 6.74 51: 24.44 52: 2.75 53: 13.05 54: 20.17 55: 3.88 56: 17.61 57: 34.77 58: 2.82 59: 38.22 60: 13.76 61: 9.30 62:166.13 63: 1.01 64:130.37 65: 23.60 66: 19.04 67: 9.41 68: 2.88 69: 3.23 70: 2.52 71:116.80 72: 2.12 73:172.82 74: 7.28 75: 3.38 76: 29.10 77: 24.88 78:113.18 79: 14.96 80: 22.49 81:296.04 82: 27.77 83: 67.39 84: 17.37 85: 20.59 86: 7.14 87: 52.91 88: 27.46 89: 0.91 90:136.09 91: 15.53 92: 25.51 93: 18.93 94: 85.76 95: 59.96 96: 92.71 97:222.05 98:143.94 99: 32.28 100: 23.94 101: 97.00 102: 44.09 103: 24.53 104: 0.73 105: 10.24 106: 7.19 107: 16.28 108: 10.26 109: 57.47 110: 5.52 111: 51.66 112: 0.46 113: 11.30 114: 5.96 115: 9.28 116: 0.89 117: 45.90 118: 70.30 119: 4.30 120: 5.31 121: 10.26 122: 8.06 123: 15.34 124:200.71 125: 97.05 126:135.04 127: 36.18 128:176.94 129: 10.02 130: 69.66 131: 19.19 132: 22.64 133: 6.62 134: 17.76 135:126.46 136: 59.15 137:192.43 138: 10.65 139: 16.78 140: 2.11 141: 26.68 142:323.01 143: 42.03 144: 37.32 145: 47.17 146: 19.83 147: 78.34 148: 3.00 149: 2.40 150: 6.22 151: 29.98 152: 1.76 153: 1.85 154: 14.69 155: 7.96 156:200.53 157: 2.09 158: 3.21 159: 63.17 160:209.65 161: 14.08 162: 18.70 163: 11.25 164: 23.06 165:486.68 166: 31.31 167:110.99 168:494.45 169:615.89 170: 86.06 171:107.45 172: 66.83 173: 71.66 174: 45.14 175: 5.35 176: 12.79 177: 17.99 178: 10.32 179: 9.05 180: 7.14 181: 42.99 182: 24.45 183: 26.91 184: 12.40 185: 18.33 186: 9.94 187: 26.24 188: 16.27 189: 3.42 190: 3.22 191:****** 192:****** 193:513.08 194:279.90 195:120.98 196: 22.14 197: 43.86 198: 79.41 199: 12.39 200: 11.78 201: 51.31 202: 56.19 203: 17.82 204: 21.78 205: 58.32 206: 9.95 207: 38.40 208: 52.98 209: 38.62 210: 60.03 211: 43.64 212: 25.19 213: 26.13 214: 9.91 215: 16.87 216: 16.02 217:106.25 218: 28.91 219: 25.76 220: 44.02 221:119.08 222: 90.91 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 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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 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 7.9136091461815372 ................................................... : SETUP : :.................................................: : # frequencies 216 : : # 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 7.91 -2.52711 ( 0.06%) -1.60256 ( 99.94%) -1.60314 2 15.89 -2.11414 ( 1.01%) -1.39607 ( 98.99%) -1.40332 3 34.87 -1.64902 ( 19.14%) -1.16325 ( 80.86%) -1.25622 4 41.08 -1.55228 ( 31.30%) -1.11475 ( 68.70%) -1.25170 5 50.30 -1.43283 ( 50.59%) -1.05479 ( 49.41%) -1.24604 6 50.80 -1.42693 ( 51.59%) -1.05183 ( 48.41%) -1.24534 7 56.96 -1.35952 ( 62.74%) -1.01793 ( 37.26%) -1.23226 8 62.01 -1.30957 ( 70.28%) -0.99279 ( 29.72%) -1.21543 9 68.79 -1.24857 ( 78.18%) -0.96203 ( 21.82%) -1.18604 10 71.38 -1.22686 ( 80.60%) -0.95108 ( 19.40%) -1.17335 11 75.38 -1.19492 ( 83.78%) -0.93494 ( 16.22%) -1.15275 12 81.04 -1.15249 ( 87.34%) -0.91347 ( 12.66%) -1.12224 13 82.57 -1.14159 ( 88.15%) -0.90795 ( 11.85%) -1.11389 14 96.44 -1.05098 ( 93.26%) -0.86194 ( 6.74%) -1.03824 15 102.93 -1.01314 ( 94.73%) -0.84265 ( 5.27%) -1.00415 16 118.22 -0.93299 ( 96.90%) -0.80162 ( 3.10%) -0.92891 17 130.81 -0.87482 ( 97.91%) -0.77165 ( 2.09%) -0.87266 18 134.94 -0.85699 ( 98.15%) -0.76243 ( 1.85%) -0.85524 19 138.82 -0.84082 ( 98.34%) -0.75405 ( 1.66%) -0.83939 20 141.08 -0.83158 ( 98.45%) -0.74925 ( 1.55%) -0.83030 21 158.95 -0.76392 ( 99.03%) -0.71391 ( 0.97%) -0.76343 22 162.39 -0.75186 ( 99.11%) -0.70758 ( 0.89%) -0.75147 23 168.02 -0.73270 ( 99.22%) -0.69748 ( 0.78%) -0.73243 24 178.11 -0.70011 ( 99.38%) -0.68021 ( 0.62%) -0.69998 25 185.71 -0.67687 ( 99.48%) -0.66783 ( 0.52%) -0.67682 26 196.94 -0.64446 ( 99.59%) -0.65044 ( 0.41%) -0.64448 27 204.24 -0.62450 ( 99.64%) -0.63966 ( 0.36%) -0.62456 28 210.75 -0.60737 ( 99.68%) -0.63035 ( 0.32%) -0.60745 29 215.39 -0.59556 ( 99.71%) -0.62391 ( 0.29%) -0.59565 30 225.15 -0.57163 ( 99.76%) -0.61077 ( 0.24%) -0.57172 31 227.18 -0.56681 ( 99.77%) -0.60812 ( 0.23%) -0.56691 32 237.77 -0.54249 ( 99.80%) -0.59463 ( 0.20%) -0.54259 33 255.89 -0.50377 ( 99.85%) -0.57287 ( 0.15%) -0.50388 34 267.09 -0.48151 ( 99.88%) -0.56018 ( 0.12%) -0.48160 35 272.42 -0.47132 ( 99.89%) -0.55433 ( 0.11%) -0.47142 36 288.65 -0.44182 ( 99.91%) -0.53718 ( 0.09%) -0.44190 37 295.58 -0.42988 ( 99.92%) -0.53015 ( 0.08%) -0.42996 38 297.28 -0.42699 ( 99.92%) -0.52845 ( 0.08%) -0.42707 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.408E+18 24510.741 152.448 152.173 ROT 0.414E+08 888.752 2.981 37.833 INT 0.169E+26 25399.494 155.429 190.006 TR 0.205E+29 1481.254 4.968 45.762 TOT 26880.7475 160.3968 235.7681 986.4538 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.428372E-01 0.578039E+00 0.112021E+00 0.466018E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -132.484501850081 Eh :: ::.................................................:: :: total energy -132.950519353364 Eh :: :: zero point energy 0.535201347671 Eh :: :: G(RRHO) w/o ZPVE -0.069183844388 Eh :: :: G(RRHO) contrib. 0.466017503283 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 -132.950519353364 Eh | | TOTAL ENTHALPY -132.372480807869 Eh | | TOTAL FREE ENERGY -132.484501850081 Eh | | GRADIENT NORM 0.000625819599 Eh/α | | HOMO-LUMO GAP 0.532400019263 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:37:11.399 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 26.914 sec * cpu-time: 0 d, 0 h, 5 min, 18.725 sec * ratio c/w: 11.842 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.273 sec * cpu-time: 0 d, 0 h, 0 min, 3.254 sec * ratio c/w: 11.908 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 12.365 sec * cpu-time: 0 d, 0 h, 2 min, 28.279 sec * ratio c/w: 11.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 14.043 sec * cpu-time: 0 d, 0 h, 2 min, 44.665 sec * ratio c/w: 11.726 speedup