----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:35:38.406 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111121112121111111111111111111111111111111111111111111111111 111111111111111111111112222 # atoms in fragment 1/2: 92 7 fragment masses (1/2) : 746.78 33.05 CMA distance (Bohr) : 6.851 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 261 : : # atomic orbitals 260 : : # shells 152 : : # electrons 268 : : 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 -144.8741063 -0.144874E+03 0.635E+00 0.74 0.0 T 2 -143.9382612 0.935845E+00 0.868E+00 0.60 1.0 T 3 -146.0666194 -0.212836E+01 0.347E+00 1.24 1.0 T 4 -146.2273569 -0.160738E+00 0.382E+00 0.93 1.0 T 5 -146.2499673 -0.226103E-01 0.214E+00 1.09 1.0 T 6 -146.3659949 -0.116028E+00 0.176E+00 1.40 1.0 T 7 -146.4122530 -0.462582E-01 0.490E-01 1.47 1.0 T 8 -146.4189337 -0.668069E-02 0.340E-01 1.48 1.0 T 9 -146.4194511 -0.517375E-03 0.313E-01 1.46 1.0 T 10 -146.4206343 -0.118316E-02 0.494E-02 1.47 1.0 T 11 -146.4206854 -0.511516E-04 0.232E-02 1.47 1.0 T 12 -146.4206903 -0.492488E-05 0.206E-02 1.47 1.0 T 13 -146.4206925 -0.212083E-05 0.699E-03 1.47 1.4 T 14 -146.4206931 -0.585692E-06 0.460E-03 1.47 2.2 T 15 -146.4206933 -0.272185E-06 0.189E-03 1.47 5.3 T 16 -146.4206934 -0.285354E-07 0.130E-03 1.47 7.8 T 17 -146.4206934 -0.192406E-07 0.102E-03 1.47 9.8 T 18 -146.4206934 -0.157438E-07 0.438E-04 1.47 23.0 T 19 -146.4206934 -0.130072E-08 0.154E-04 1.47 65.2 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7221712 -19.6513 ... ... ... ... 128 2.0000 -0.3976431 -10.8204 129 2.0000 -0.3964118 -10.7869 130 2.0000 -0.3912485 -10.6464 131 2.0000 -0.3869638 -10.5298 132 2.0000 -0.3783920 -10.2966 133 2.0000 -0.3729001 -10.1471 134 2.0000 -0.3727289 -10.1425 (HOMO) 135 -0.3186996 -8.6723 (LUMO) 136 -0.3175866 -8.6420 137 -0.3107538 -8.4560 138 -0.3077341 -8.3739 139 -0.2895252 -7.8784 ... ... ... 260 1.9062514 51.8717 ------------------------------------------------------------- HL-Gap 0.0540293 Eh 1.4702 eV Fermi-level -0.3455609 Eh -9.4032 eV SCC (total) 0 d, 0 h, 0 min, 0.197 sec SCC setup ... 0 min, 0.002 sec ( 1.024%) Dispersion ... 0 min, 0.002 sec ( 0.810%) classical contributions ... 0 min, 0.000 sec ( 0.117%) integral evaluation ... 0 min, 0.008 sec ( 4.057%) iterations ... 0 min, 0.153 sec ( 77.615%) molecular gradient ... 0 min, 0.032 sec ( 16.035%) printout ... 0 min, 0.001 sec ( 0.327%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -144.447448203049 Eh :: :: total w/o Gsasa/hb -144.402574163445 Eh :: :: gradient norm 0.095834090624 Eh/a0 :: :: HOMO-LUMO gap 1.470213068953 eV :: ::.................................................:: :: SCC energy -146.420693392917 Eh :: :: -> isotropic ES 0.178090280359 Eh :: :: -> anisotropic ES 0.004798330907 Eh :: :: -> anisotropic XC 0.118352498866 Eh :: :: -> dispersion -0.143811921482 Eh :: :: -> Gsolv -0.091934662595 Eh :: :: -> Gelec -0.047060622991 Eh :: :: -> Gsasa -0.049397919476 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.965414471829 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 297 : : ANC micro-cycles 20 : : degrees of freedom 291 : :.................................................: : 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 1.0021147476060813E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010144 0.010150 0.010232 0.010250 0.010387 0.010526 0.010632 0.010701 0.010756 0.010842 0.011164 Highest eigenvalues 2.066352 2.068131 2.094681 2.126857 2.127128 2.128055 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -146.4206934 -0.146421E+03 0.641E-05 1.47 0.0 T 2 -146.4206934 0.273303E-09 0.177E-04 1.47 56.8 T 3 -146.4206934 -0.347455E-09 0.202E-05 1.47 498.5 T SCC iter. ... 0 min, 0.026 sec gradient ... 0 min, 0.032 sec * total energy : -144.4474482 Eh change -0.4504273E-09 Eh gradient norm : 0.0958328 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4032782 α lambda -0.2548946E-01 maximum displ.: 0.0940422 α in ANC's #105, #153, #67, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -146.5315889 -0.146532E+03 0.256E-01 1.48 0.0 T 2 -146.5280236 0.356536E-02 0.462E-01 1.39 1.0 T 3 -146.5329378 -0.491423E-02 0.172E-01 1.46 1.0 T 4 -146.5330038 -0.660347E-04 0.852E-02 1.46 1.0 T 5 -146.5329938 0.100777E-04 0.361E-02 1.46 1.0 T 6 -146.5330305 -0.367697E-04 0.173E-02 1.45 1.0 T 7 -146.5330348 -0.425210E-05 0.854E-03 1.46 1.2 T 8 -146.5330356 -0.839583E-06 0.558E-03 1.46 1.8 T 9 -146.5330357 -0.632722E-07 0.338E-03 1.46 3.0 T 10 -146.5330359 -0.212770E-06 0.103E-03 1.46 9.8 T 11 -146.5330359 -0.223150E-07 0.396E-04 1.46 25.4 T 12 -146.5330359 -0.153580E-08 0.199E-04 1.46 50.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.032 sec * total energy : -144.4648821 Eh change -0.1743387E-01 Eh gradient norm : 0.0380018 Eh/α predicted -0.1481992E-01 ( -14.99%) displ. norm : 0.4310194 α lambda -0.9440091E-02 maximum displ.: 0.1332529 α in ANC's #39, #37, #67, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -146.6002497 -0.146600E+03 0.294E-01 1.50 0.0 T 2 -146.5955248 0.472487E-02 0.650E-01 1.41 1.0 T 3 -146.6018816 -0.635675E-02 0.134E-01 1.48 1.0 T 4 -146.6019998 -0.118254E-03 0.100E-01 1.49 1.0 T 5 -146.6020604 -0.605578E-04 0.406E-02 1.49 1.0 T 6 -146.6020883 -0.278935E-04 0.173E-02 1.48 1.0 T 7 -146.6020953 -0.700636E-05 0.731E-03 1.49 1.4 T 8 -146.6020959 -0.590956E-06 0.413E-03 1.49 2.4 T 9 -146.6020959 -0.599725E-07 0.286E-03 1.49 3.5 T 10 -146.6020961 -0.149289E-06 0.106E-03 1.49 9.5 T 11 -146.6020961 -0.136712E-07 0.456E-04 1.49 22.1 T 12 -146.6020961 -0.922171E-09 0.303E-04 1.49 33.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.032 sec * total energy : -144.4697085 Eh change -0.4826403E-02 Eh gradient norm : 0.0199899 Eh/α predicted -0.5596927E-02 ( 15.96%) displ. norm : 0.3857204 α lambda -0.3501530E-02 maximum displ.: 0.1403570 α in ANC's #39, #36, #9, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -146.6080728 -0.146608E+03 0.173E-01 1.48 0.0 T 2 -146.6077435 0.329340E-03 0.236E-01 1.45 1.0 T 3 -146.6083417 -0.598258E-03 0.911E-02 1.47 1.0 T 4 -146.6083515 -0.972545E-05 0.723E-02 1.47 1.0 T 5 -146.6083607 -0.923914E-05 0.290E-02 1.47 1.0 T 6 -146.6083700 -0.929389E-05 0.107E-02 1.46 1.0 T 7 -146.6083703 -0.340484E-06 0.461E-03 1.46 2.2 T 8 -146.6083700 0.377217E-06 0.550E-03 1.46 1.8 T 9 -146.6083706 -0.632677E-06 0.150E-03 1.47 6.7 T 10 -146.6083706 -0.297192E-07 0.372E-04 1.46 27.0 T 11 -146.6083706 -0.146883E-09 0.300E-04 1.47 33.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.032 sec * total energy : -144.4711991 Eh change -0.1490669E-02 Eh gradient norm : 0.0206587 Eh/α predicted -0.2011262E-02 ( 34.92%) displ. norm : 0.2882234 α lambda -0.1799002E-02 maximum displ.: 0.1109601 α in ANC's #10, #9, #25, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -146.6007294 -0.146601E+03 0.125E-01 1.46 0.0 T 2 -146.6003716 0.357730E-03 0.253E-01 1.47 1.0 T 3 -146.6008387 -0.467010E-03 0.424E-02 1.46 1.0 T 4 -146.6008354 0.327661E-05 0.351E-02 1.46 1.0 T 5 -146.6008425 -0.708203E-05 0.966E-03 1.47 1.0 T 6 -146.6008436 -0.113928E-05 0.597E-03 1.46 1.7 T 7 -146.6008438 -0.212022E-06 0.235E-03 1.46 4.3 T 8 -146.6008439 -0.687431E-07 0.153E-03 1.46 6.6 T 9 -146.6008439 -0.757103E-08 0.561E-04 1.46 17.9 T 10 -146.6008439 -0.527874E-08 0.184E-04 1.46 54.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.031 sec * total energy : -144.4724973 Eh change -0.1298171E-02 Eh gradient norm : 0.0096554 Eh/α predicted -0.9742311E-03 ( -24.95%) displ. norm : 0.4637858 α lambda -0.1467853E-02 maximum displ.: 0.2002214 α in ANC's #10, #9, #25, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -146.5955479 -0.146596E+03 0.108E-01 1.49 0.0 T 2 -146.5954239 0.123930E-03 0.170E-01 1.50 1.0 T 3 -146.5956185 -0.194527E-03 0.483E-02 1.49 1.0 T 4 -146.5956167 0.179776E-05 0.301E-02 1.50 1.0 T 5 -146.5956259 -0.920289E-05 0.175E-02 1.50 1.0 T 6 -146.5956270 -0.116476E-05 0.583E-03 1.50 1.7 T 7 -146.5956272 -0.179575E-06 0.273E-03 1.50 3.7 T 8 -146.5956272 -0.613318E-08 0.156E-03 1.50 6.4 T 9 -146.5956273 -0.435274E-07 0.527E-04 1.50 19.1 T 10 -146.5956273 -0.255156E-08 0.296E-04 1.50 33.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.4734536 Eh change -0.9562926E-03 Eh gradient norm : 0.0087411 Eh/α predicted -0.8917926E-03 ( -6.74%) displ. norm : 0.4723007 α lambda -0.9827859E-03 maximum displ.: 0.2218022 α in ANC's #10, #9, #6, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -146.5955810 -0.146596E+03 0.104E-01 1.49 0.0 T 2 -146.5954433 0.137682E-03 0.192E-01 1.49 1.0 T 3 -146.5956465 -0.203258E-03 0.360E-02 1.49 1.0 T 4 -146.5956472 -0.679467E-06 0.309E-02 1.49 1.0 T 5 -146.5956496 -0.239653E-05 0.106E-02 1.49 1.0 T 6 -146.5956505 -0.895781E-06 0.612E-03 1.49 1.6 T 7 -146.5956507 -0.226031E-06 0.159E-03 1.49 6.3 T 8 -146.5956507 0.109337E-07 0.184E-03 1.49 5.5 T 9 -146.5956508 -0.313972E-07 0.786E-04 1.49 12.8 T 10 -146.5956508 -0.637479E-08 0.203E-04 1.49 49.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.031 sec * total energy : -144.4741435 Eh change -0.6899350E-03 Eh gradient norm : 0.0097442 Eh/α predicted -0.6010110E-03 ( -12.89%) displ. norm : 0.5107231 α lambda -0.9810814E-03 maximum displ.: 0.2462930 α in ANC's #10, #9, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -146.5998999 -0.146600E+03 0.915E-02 1.49 0.0 T 2 -146.5996958 0.204114E-03 0.200E-01 1.48 1.0 T 3 -146.5999813 -0.285465E-03 0.253E-02 1.48 1.0 T 4 -146.5999718 0.944708E-05 0.309E-02 1.49 1.0 T 5 -146.5999840 -0.122368E-04 0.929E-03 1.49 1.1 T 6 -146.5999859 -0.184222E-05 0.505E-03 1.49 2.0 T 7 -146.5999859 -0.269571E-07 0.240E-03 1.49 4.2 T 8 -146.5999860 -0.118834E-06 0.112E-03 1.49 8.9 T 9 -146.5999861 -0.524217E-07 0.505E-04 1.49 19.9 T 10 -146.5999861 -0.395565E-08 0.246E-04 1.49 40.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.032 sec * total energy : -144.4749351 Eh change -0.7915459E-03 Eh gradient norm : 0.0097757 Eh/α predicted -0.6184951E-03 ( -21.86%) displ. norm : 0.6065563 α lambda -0.1101731E-02 maximum displ.: 0.3020583 α in ANC's #10, #9, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -146.6053748 -0.146605E+03 0.672E-02 1.49 0.0 T 2 -146.6052259 0.148876E-03 0.133E-01 1.48 1.0 T 3 -146.6054444 -0.218495E-03 0.281E-02 1.49 1.0 T 4 -146.6054375 0.694846E-05 0.281E-02 1.49 1.0 T 5 -146.6054485 -0.110168E-04 0.882E-03 1.49 1.1 T 6 -146.6054495 -0.100393E-05 0.504E-03 1.49 2.0 T 7 -146.6054495 -0.323355E-07 0.278E-03 1.49 3.6 T 8 -146.6054497 -0.181966E-06 0.801E-04 1.49 12.6 T 9 -146.6054497 -0.204430E-07 0.650E-04 1.49 15.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -144.4758119 Eh change -0.8768534E-03 Eh gradient norm : 0.0080517 Eh/α predicted -0.7535562E-03 ( -14.06%) displ. norm : 0.6310859 α lambda -0.8841141E-03 maximum displ.: 0.3217322 α in ANC's #10, #9, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -146.6073789 -0.146607E+03 0.665E-02 1.48 0.0 T 2 -146.6073167 0.622231E-04 0.119E-01 1.47 1.0 T 3 -146.6074126 -0.958914E-04 0.251E-02 1.48 1.0 T 4 -146.6074106 0.199724E-05 0.269E-02 1.48 1.0 T 5 -146.6074137 -0.313391E-05 0.782E-03 1.48 1.3 T 6 -146.6074143 -0.585698E-06 0.450E-03 1.48 2.2 T 7 -146.6074144 -0.719048E-07 0.169E-03 1.48 5.9 T 8 -146.6074145 -0.436989E-07 0.690E-04 1.48 14.6 T 9 -146.6074145 -0.166685E-08 0.499E-04 1.48 20.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.4765421 Eh change -0.7301383E-03 Eh gradient norm : 0.0075625 Eh/α predicted -0.6181172E-03 ( -15.34%) displ. norm : 0.6576721 α lambda -0.7975805E-03 maximum displ.: 0.3442967 α in ANC's #10, #9, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -146.6066264 -0.146607E+03 0.581E-02 1.47 0.0 T 2 -146.6065662 0.602610E-04 0.101E-01 1.46 1.0 T 3 -146.6066559 -0.897259E-04 0.264E-02 1.47 1.0 T 4 -146.6066493 0.656208E-05 0.263E-02 1.47 1.0 T 5 -146.6066570 -0.765943E-05 0.656E-03 1.47 1.5 T 6 -146.6066574 -0.381220E-06 0.340E-03 1.47 3.0 T 7 -146.6066574 -0.533994E-07 0.176E-03 1.47 5.7 T 8 -146.6066575 -0.275311E-07 0.629E-04 1.47 16.0 T 9 -146.6066575 0.146019E-08 0.540E-04 1.47 18.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -144.4772004 Eh change -0.6583572E-03 Eh gradient norm : 0.0059028 Eh/α predicted -0.5712838E-03 ( -13.23%) displ. norm : 0.6557339 α lambda -0.6809090E-03 maximum displ.: 0.3435298 α in ANC's #10, #9, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -146.6047751 -0.146605E+03 0.716E-02 1.46 0.0 T 2 -146.6047308 0.442318E-04 0.116E-01 1.45 1.0 T 3 -146.6047976 -0.667795E-04 0.271E-02 1.45 1.0 T 4 -146.6047926 0.499393E-05 0.326E-02 1.45 1.0 T 5 -146.6047991 -0.642712E-05 0.660E-03 1.45 1.5 T 6 -146.6047993 -0.200032E-06 0.368E-03 1.45 2.7 T 7 -146.6047993 -0.614182E-07 0.132E-03 1.45 7.6 T 8 -146.6047993 -0.889352E-08 0.851E-04 1.45 11.8 T 9 -146.6047993 0.903810E-11 0.226E-04 1.45 44.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -144.4777600 Eh change -0.5595871E-03 Eh gradient norm : 0.0048094 Eh/α predicted -0.4868493E-03 ( -13.00%) displ. norm : 0.6546301 α lambda -0.5919151E-03 maximum displ.: 0.3409546 α in ANC's #10, #9, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -146.6046682 -0.146605E+03 0.858E-02 1.45 0.0 T 2 -146.6045382 0.130025E-03 0.167E-01 1.44 1.0 T 3 -146.6047142 -0.175945E-03 0.307E-02 1.44 1.0 T 4 -146.6047095 0.469284E-05 0.343E-02 1.44 1.0 T 5 -146.6047155 -0.603185E-05 0.649E-03 1.44 1.5 T 6 -146.6047160 -0.520124E-06 0.280E-03 1.44 3.6 T 7 -146.6047161 -0.651923E-07 0.146E-03 1.44 6.9 T 8 -146.6047161 -0.208998E-07 0.655E-04 1.44 15.3 T 9 -146.6047161 0.389377E-11 0.527E-04 1.44 19.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.032 sec * total energy : -144.4782385 Eh change -0.4784332E-03 Eh gradient norm : 0.0059834 Eh/α predicted -0.4227885E-03 ( -11.63%) displ. norm : 0.6570014 α lambda -0.5052335E-03 maximum displ.: 0.3314119 α in ANC's #10, #9, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -146.6035382 -0.146604E+03 0.891E-02 1.44 0.0 T 2 -146.6034468 0.913171E-04 0.158E-01 1.43 1.0 T 3 -146.6035716 -0.124731E-03 0.310E-02 1.43 1.0 T 4 -146.6035650 0.656499E-05 0.374E-02 1.43 1.0 T 5 -146.6035736 -0.857852E-05 0.560E-03 1.43 1.8 T 6 -146.6035738 -0.214386E-06 0.389E-03 1.43 2.6 T 7 -146.6035739 -0.701837E-07 0.156E-03 1.43 6.4 T 8 -146.6035739 -0.144288E-07 0.984E-04 1.43 10.2 T 9 -146.6035739 -0.319488E-09 0.305E-04 1.43 32.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.031 sec * total energy : -144.4786540 Eh change -0.4155674E-03 Eh gradient norm : 0.0061914 Eh/α predicted -0.3616648E-03 ( -12.97%) displ. norm : 0.6199980 α lambda -0.5218723E-03 maximum displ.: 0.2782220 α in ANC's #10, #2, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -146.6073656 -0.146607E+03 0.914E-02 1.42 0.0 T 2 -146.6072442 0.121474E-03 0.166E-01 1.42 1.0 T 3 -146.6074066 -0.162491E-03 0.346E-02 1.42 1.0 T 4 -146.6074011 0.549525E-05 0.357E-02 1.42 1.0 T 5 -146.6074084 -0.722353E-05 0.582E-03 1.42 1.7 T 6 -146.6074088 -0.455786E-06 0.296E-03 1.42 3.4 T 7 -146.6074089 -0.617259E-07 0.209E-03 1.42 4.8 T 8 -146.6074089 -0.238671E-07 0.930E-04 1.42 10.8 T 9 -146.6074089 0.166443E-08 0.638E-04 1.42 15.7 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -144.4790597 Eh change -0.4056983E-03 Eh gradient norm : 0.0067501 Eh/α predicted -0.3612432E-03 ( -10.96%) displ. norm : 0.6339887 α lambda -0.4832153E-03 maximum displ.: 0.2643547 α in ANC's #10, #2, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -146.6058362 -0.146606E+03 0.968E-02 1.42 0.0 T 2 -146.6057209 0.115245E-03 0.170E-01 1.41 1.0 T 3 -146.6058748 -0.153819E-03 0.355E-02 1.41 1.0 T 4 -146.6058692 0.558150E-05 0.393E-02 1.41 1.0 T 5 -146.6058770 -0.781047E-05 0.451E-03 1.41 2.2 T 6 -146.6058773 -0.306242E-06 0.353E-03 1.41 2.8 T 7 -146.6058774 -0.792658E-07 0.178E-03 1.41 5.7 T 8 -146.6058774 -0.129784E-07 0.899E-04 1.41 11.2 T 9 -146.6058774 -0.320205E-08 0.405E-04 1.41 24.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.032 sec * total energy : -144.4794309 Eh change -0.3711607E-03 Eh gradient norm : 0.0065366 Eh/α predicted -0.3387246E-03 ( -8.74%) displ. norm : 0.5474141 α lambda -0.4657801E-03 maximum displ.: 0.2083228 α in ANC's #18, #2, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -146.6089422 -0.146609E+03 0.765E-02 1.41 0.0 T 2 -146.6089138 0.284412E-04 0.967E-02 1.41 1.0 T 3 -146.6089555 -0.417324E-04 0.391E-02 1.40 1.0 T 4 -146.6089517 0.378830E-05 0.244E-02 1.40 1.0 T 5 -146.6089593 -0.753209E-05 0.660E-03 1.40 1.5 T 6 -146.6089596 -0.309237E-06 0.316E-03 1.40 3.2 T 7 -146.6089596 -0.194874E-07 0.147E-03 1.40 6.9 T 8 -146.6089596 -0.111388E-07 0.821E-04 1.40 12.2 T 9 -146.6089596 -0.127439E-07 0.425E-04 1.40 23.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.4797835 Eh change -0.3526444E-03 Eh gradient norm : 0.0053354 Eh/α predicted -0.3026837E-03 ( -14.17%) displ. norm : 0.6348567 α lambda -0.4459287E-03 maximum displ.: 0.2420953 α in ANC's #18, #2, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -146.6069586 -0.146607E+03 0.907E-02 1.40 0.0 T 2 -146.6069024 0.561605E-04 0.130E-01 1.40 1.0 T 3 -146.6069848 -0.823609E-04 0.416E-02 1.40 1.0 T 4 -146.6069797 0.511017E-05 0.344E-02 1.39 1.0 T 5 -146.6069883 -0.857693E-05 0.603E-03 1.39 1.7 T 6 -146.6069888 -0.492498E-06 0.334E-03 1.39 3.0 T 7 -146.6069888 -0.414065E-07 0.184E-03 1.39 5.5 T 8 -146.6069888 -0.369005E-08 0.108E-03 1.39 9.3 T 9 -146.6069888 -0.115329E-07 0.486E-04 1.39 20.7 T 10 -146.6069888 -0.260266E-08 0.119E-04 1.39 84.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.032 sec * total energy : -144.4801193 Eh change -0.3357439E-03 Eh gradient norm : 0.0076752 Eh/α predicted -0.3128296E-03 ( -6.82%) displ. norm : 0.5400290 α lambda -0.4832644E-03 maximum displ.: 0.2314298 α in ANC's #18, #2, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -146.6077320 -0.146608E+03 0.734E-02 1.39 0.0 T 2 -146.6077170 0.149918E-04 0.794E-02 1.39 1.0 T 3 -146.6077419 -0.248771E-04 0.405E-02 1.39 1.0 T 4 -146.6077422 -0.349040E-06 0.244E-02 1.39 1.0 T 5 -146.6077465 -0.421566E-05 0.399E-03 1.39 2.5 T 6 -146.6077466 -0.193483E-06 0.239E-03 1.39 4.2 T 7 -146.6077467 -0.237845E-07 0.122E-03 1.39 8.3 T 8 -146.6077467 -0.539163E-08 0.624E-04 1.39 16.1 T 9 -146.6077467 -0.436290E-08 0.441E-04 1.39 22.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -144.4805094 Eh change -0.3900937E-03 Eh gradient norm : 0.0063829 Eh/α predicted -0.3121014E-03 ( -19.99%) displ. norm : 0.5983537 α lambda -0.4894140E-03 maximum displ.: 0.2552807 α in ANC's #2, #18, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -146.6070065 -0.146607E+03 0.817E-02 1.39 0.0 T 2 -146.6069817 0.248334E-04 0.951E-02 1.38 1.0 T 3 -146.6070245 -0.427715E-04 0.411E-02 1.38 1.0 T 4 -146.6070229 0.159956E-05 0.279E-02 1.38 1.0 T 5 -146.6070283 -0.543983E-05 0.722E-03 1.38 1.4 T 6 -146.6070288 -0.437230E-06 0.320E-03 1.38 3.1 T 7 -146.6070288 -0.400316E-07 0.144E-03 1.38 7.0 T 8 -146.6070288 -0.206370E-07 0.708E-04 1.38 14.2 T 9 -146.6070288 -0.475896E-08 0.535E-04 1.38 18.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.032 sec * total energy : -144.4809245 Eh change -0.4151311E-03 Eh gradient norm : 0.0068020 Eh/α predicted -0.3323202E-03 ( -19.95%) displ. norm : 0.6364974 α lambda -0.5281121E-03 maximum displ.: 0.2787533 α in ANC's #2, #4, #5, ... * RMSD in coord.: 0.8955344 α energy gain -0.3347629E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0038212428347541E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010166 0.010191 0.010273 0.010313 0.010435 0.010642 0.010719 0.010746 0.010913 0.011050 0.011130 Highest eigenvalues 2.151070 2.157139 2.163732 2.239813 2.244427 2.247871 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -146.6075506 -0.146608E+03 0.907E-02 1.37 0.0 T 2 -146.6075165 0.340972E-04 0.118E-01 1.37 1.0 T 3 -146.6075707 -0.542259E-04 0.433E-02 1.37 1.0 T 4 -146.6075661 0.462891E-05 0.342E-02 1.37 1.0 T 5 -146.6075745 -0.839621E-05 0.753E-03 1.37 1.3 T 6 -146.6075750 -0.563928E-06 0.262E-03 1.37 3.8 T 7 -146.6075750 -0.233411E-07 0.196E-03 1.37 5.1 T 8 -146.6075751 -0.293772E-07 0.724E-04 1.37 13.9 T 9 -146.6075751 -0.383716E-08 0.443E-04 1.37 22.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.4813662 Eh change -0.4417226E-03 Eh gradient norm : 0.0065951 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0918097 α lambda -0.1684148E-03 maximum displ.: 0.0361424 α in ANC's #4, #11, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -146.6095141 -0.146610E+03 0.158E-02 1.37 0.0 T 2 -146.6095141 0.691828E-07 0.131E-02 1.37 1.0 T 3 -146.6095140 0.846273E-07 0.145E-02 1.37 1.0 T 4 -146.6095147 -0.694822E-06 0.454E-03 1.37 2.2 T 5 -146.6095151 -0.411318E-06 0.140E-03 1.37 7.2 T 6 -146.6095151 -0.300536E-07 0.687E-04 1.37 14.6 T 7 -146.6095151 -0.168120E-08 0.444E-04 1.37 22.6 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.032 sec * total energy : -144.4815078 Eh change -0.1415695E-03 Eh gradient norm : 0.0030267 Eh/α predicted -0.8587631E-04 ( -39.34%) displ. norm : 0.2892315 α lambda -0.3378506E-03 maximum displ.: 0.1214501 α in ANC's #4, #11, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -146.6116611 -0.146612E+03 0.470E-02 1.36 0.0 T 2 -146.6116564 0.466494E-05 0.475E-02 1.36 1.0 T 3 -146.6116633 -0.691076E-05 0.325E-02 1.36 1.0 T 4 -146.6116645 -0.121872E-05 0.207E-02 1.36 1.0 T 5 -146.6116666 -0.205611E-05 0.268E-03 1.36 3.7 T 6 -146.6116667 -0.870949E-07 0.194E-03 1.36 5.2 T 7 -146.6116667 -0.315088E-07 0.913E-04 1.36 11.0 T 8 -146.6116667 -0.627583E-08 0.410E-04 1.36 24.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.031 sec * total energy : -144.4817385 Eh change -0.2307285E-03 Eh gradient norm : 0.0046160 Eh/α predicted -0.1830594E-03 ( -20.66%) displ. norm : 0.2959553 α lambda -0.2090287E-03 maximum displ.: 0.1305367 α in ANC's #4, #11, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -146.6115812 -0.146612E+03 0.458E-02 1.35 0.0 T 2 -146.6115790 0.217885E-05 0.442E-02 1.35 1.0 T 3 -146.6115841 -0.508333E-05 0.265E-02 1.35 1.0 T 4 -146.6115842 -0.152326E-06 0.127E-02 1.35 1.0 T 5 -146.6115858 -0.158795E-05 0.413E-03 1.35 2.4 T 6 -146.6115860 -0.154314E-06 0.119E-03 1.35 8.4 T 7 -146.6115860 -0.818468E-08 0.980E-04 1.35 10.3 T 8 -146.6115860 -0.272749E-08 0.328E-04 1.35 30.7 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.032 sec * total energy : -144.4819069 Eh change -0.1683892E-03 Eh gradient norm : 0.0068491 Eh/α predicted -0.1136693E-03 ( -32.50%) displ. norm : 0.4861884 α lambda -0.3386353E-03 maximum displ.: 0.2159369 α in ANC's #4, #11, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -146.6100300 -0.146610E+03 0.720E-02 1.34 0.0 T 2 -146.6100231 0.695625E-05 0.719E-02 1.34 1.0 T 3 -146.6100341 -0.110101E-04 0.434E-02 1.34 1.0 T 4 -146.6100346 -0.508628E-06 0.264E-02 1.34 1.0 T 5 -146.6100382 -0.365067E-05 0.375E-03 1.34 2.7 T 6 -146.6100385 -0.210318E-06 0.149E-03 1.34 6.8 T 7 -146.6100385 -0.305383E-07 0.128E-03 1.34 7.9 T 8 -146.6100385 -0.981669E-08 0.664E-04 1.34 15.1 T 9 -146.6100385 -0.188416E-08 0.255E-04 1.34 39.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.033 sec * total energy : -144.4821923 Eh change -0.2854020E-03 Eh gradient norm : 0.0072858 Eh/α predicted -0.2093591E-03 ( -26.64%) displ. norm : 0.6048885 α lambda -0.4608795E-03 maximum displ.: 0.2747063 α in ANC's #4, #11, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -146.6075315 -0.146608E+03 0.905E-02 1.34 0.0 T 2 -146.6075153 0.162416E-04 0.934E-02 1.34 1.0 T 3 -146.6075431 -0.278544E-04 0.479E-02 1.34 1.0 T 4 -146.6075442 -0.102564E-05 0.257E-02 1.34 1.0 T 5 -146.6075485 -0.436449E-05 0.651E-03 1.34 1.5 T 6 -146.6075488 -0.287124E-06 0.202E-03 1.34 5.0 T 7 -146.6075488 -0.227059E-07 0.151E-03 1.34 6.7 T 8 -146.6075489 -0.333482E-07 0.814E-04 1.34 12.3 T 9 -146.6075489 -0.555701E-08 0.402E-04 1.34 25.0 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.032 sec * total energy : -144.4825791 Eh change -0.3867557E-03 Eh gradient norm : 0.0054068 Eh/α predicted -0.3147558E-03 ( -18.62%) displ. norm : 0.6336988 α lambda -0.4799878E-03 maximum displ.: 0.2942479 α in ANC's #4, #11, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -146.6064292 -0.146606E+03 0.873E-02 1.33 0.0 T 2 -146.6064147 0.144851E-04 0.893E-02 1.33 1.0 T 3 -146.6064386 -0.239012E-04 0.479E-02 1.33 1.0 T 4 -146.6064418 -0.318010E-05 0.145E-02 1.33 1.0 T 5 -146.6064441 -0.236892E-05 0.611E-03 1.33 1.6 T 6 -146.6064444 -0.250781E-06 0.209E-03 1.33 4.8 T 7 -146.6064444 -0.163811E-07 0.147E-03 1.33 6.8 T 8 -146.6064444 -0.941361E-08 0.689E-04 1.33 14.6 T 9 -146.6064444 -0.632619E-08 0.410E-04 1.33 24.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.4829755 Eh change -0.3964675E-03 Eh gradient norm : 0.0055660 Eh/α predicted -0.3363743E-03 ( -15.16%) displ. norm : 0.6237316 α lambda -0.4324347E-03 maximum displ.: 0.2941232 α in ANC's #4, #11, #5, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -146.6070472 -0.146607E+03 0.822E-02 1.33 0.0 T 2 -146.6070347 0.124296E-04 0.840E-02 1.33 1.0 T 3 -146.6070557 -0.210062E-04 0.451E-02 1.33 1.0 T 4 -146.6070580 -0.226199E-05 0.167E-02 1.33 1.0 T 5 -146.6070608 -0.276793E-05 0.532E-03 1.33 1.9 T 6 -146.6070610 -0.207686E-06 0.180E-03 1.33 5.6 T 7 -146.6070610 -0.191317E-07 0.145E-03 1.33 6.9 T 8 -146.6070610 -0.561198E-08 0.657E-04 1.33 15.3 T 9 -146.6070610 -0.627830E-08 0.370E-04 1.33 27.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.4833414 Eh change -0.3658365E-03 Eh gradient norm : 0.0064832 Eh/α predicted -0.3003467E-03 ( -17.90%) displ. norm : 0.6537071 α lambda -0.4365676E-03 maximum displ.: 0.3115699 α in ANC's #4, #5, #11, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -146.6082096 -0.146608E+03 0.832E-02 1.32 0.0 T 2 -146.6081931 0.165700E-04 0.903E-02 1.32 1.0 T 3 -146.6082187 -0.256486E-04 0.479E-02 1.32 1.0 T 4 -146.6082189 -0.175130E-06 0.308E-02 1.31 1.0 T 5 -146.6082242 -0.530587E-05 0.440E-03 1.32 2.3 T 6 -146.6082246 -0.364676E-06 0.201E-03 1.32 5.0 T 7 -146.6082246 -0.998045E-08 0.192E-03 1.32 5.2 T 8 -146.6082246 -0.122056E-07 0.619E-04 1.32 16.2 T 9 -146.6082246 -0.898186E-08 0.365E-04 1.32 27.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.032 sec * total energy : -144.4837035 Eh change -0.3621177E-03 Eh gradient norm : 0.0061358 Eh/α predicted -0.3115803E-03 ( -13.96%) displ. norm : 0.5930906 α lambda -0.3857515E-03 maximum displ.: 0.2852813 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -146.6102924 -0.146610E+03 0.721E-02 1.31 0.0 T 2 -146.6102833 0.902158E-05 0.751E-02 1.31 1.0 T 3 -146.6102980 -0.146906E-04 0.447E-02 1.31 1.0 T 4 -146.6102981 -0.124752E-06 0.253E-02 1.30 1.0 T 5 -146.6103029 -0.470654E-05 0.360E-03 1.30 2.8 T 6 -146.6103032 -0.341668E-06 0.122E-03 1.30 8.3 T 7 -146.6103032 -0.897123E-08 0.130E-03 1.30 7.7 T 8 -146.6103032 -0.153930E-07 0.535E-04 1.30 18.8 T 9 -146.6103032 -0.456930E-08 0.249E-04 1.31 40.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.032 sec * total energy : -144.4840099 Eh change -0.3064532E-03 Eh gradient norm : 0.0046668 Eh/α predicted -0.2607213E-03 ( -14.92%) displ. norm : 0.5230039 α lambda -0.3007004E-03 maximum displ.: 0.2494487 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -146.6111755 -0.146611E+03 0.659E-02 1.29 0.0 T 2 -146.6111655 0.995561E-05 0.746E-02 1.29 1.0 T 3 -146.6111811 -0.155905E-04 0.387E-02 1.29 1.0 T 4 -146.6111797 0.138143E-05 0.177E-02 1.29 1.0 T 5 -146.6111845 -0.478178E-05 0.390E-03 1.29 2.6 T 6 -146.6111847 -0.168042E-06 0.169E-03 1.29 5.9 T 7 -146.6111847 -0.336366E-07 0.111E-03 1.29 9.1 T 8 -146.6111847 -0.132305E-07 0.469E-04 1.29 21.4 T 9 -146.6111847 -0.321401E-08 0.356E-04 1.29 28.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.4842418 Eh change -0.2318770E-03 Eh gradient norm : 0.0038641 Eh/α predicted -0.1914861E-03 ( -17.42%) displ. norm : 0.4260669 α lambda -0.2284353E-03 maximum displ.: 0.1924787 α in ANC's #4, #2, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -146.6127493 -0.146613E+03 0.539E-02 1.28 0.0 T 2 -146.6127420 0.726962E-05 0.581E-02 1.28 1.0 T 3 -146.6127535 -0.114445E-04 0.320E-02 1.28 1.0 T 4 -146.6127523 0.121727E-05 0.129E-02 1.28 1.0 T 5 -146.6127559 -0.360237E-05 0.413E-03 1.28 2.4 T 6 -146.6127562 -0.329478E-06 0.202E-03 1.28 5.0 T 7 -146.6127562 -0.326801E-08 0.820E-04 1.28 12.3 T 8 -146.6127562 -0.714857E-08 0.435E-04 1.28 23.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.032 sec * total energy : -144.4844156 Eh change -0.1737694E-03 Eh gradient norm : 0.0041576 Eh/α predicted -0.1349521E-03 ( -22.34%) displ. norm : 0.4136242 α lambda -0.1898735E-03 maximum displ.: 0.1767536 α in ANC's #4, #2, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -146.6109830 -0.146611E+03 0.535E-02 1.27 0.0 T 2 -146.6109757 0.729036E-05 0.528E-02 1.27 1.0 T 3 -146.6109861 -0.104858E-04 0.334E-02 1.27 1.0 T 4 -146.6109863 -0.198148E-06 0.158E-02 1.27 1.0 T 5 -146.6109897 -0.331131E-05 0.296E-03 1.27 3.4 T 6 -146.6109898 -0.187314E-06 0.211E-03 1.27 4.8 T 7 -146.6109899 -0.151938E-07 0.795E-04 1.27 12.6 T 8 -146.6109899 -0.178736E-08 0.486E-04 1.27 20.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.032 sec * total energy : -144.4845612 Eh change -0.1456210E-03 Eh gradient norm : 0.0038909 Eh/α predicted -0.1111796E-03 ( -23.65%) displ. norm : 0.3912108 α lambda -0.1996577E-03 maximum displ.: 0.1541943 α in ANC's #2, #14, #9, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -146.6143795 -0.146614E+03 0.480E-02 1.27 0.0 T 2 -146.6143766 0.283440E-05 0.357E-02 1.27 1.0 T 3 -146.6143747 0.198893E-05 0.342E-02 1.27 1.0 T 4 -146.6143831 -0.845873E-05 0.208E-02 1.27 1.0 T 5 -146.6143851 -0.195251E-05 0.216E-03 1.27 4.6 T 6 -146.6143852 -0.926219E-07 0.118E-03 1.27 8.5 T 7 -146.6143852 -0.112451E-07 0.788E-04 1.27 12.8 T 8 -146.6143852 -0.435313E-08 0.361E-04 1.27 27.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.032 sec * total energy : -144.4846963 Eh change -0.1350583E-03 Eh gradient norm : 0.0046614 Eh/α predicted -0.1151080E-03 ( -14.77%) displ. norm : 0.3950706 α lambda -0.1678678E-03 maximum displ.: 0.1695291 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -146.6095835 -0.146610E+03 0.506E-02 1.26 0.0 T 2 -146.6095825 0.103173E-05 0.321E-02 1.26 1.0 T 3 -146.6095590 0.234389E-04 0.368E-02 1.26 1.0 T 4 -146.6095864 -0.273284E-04 0.213E-02 1.26 1.0 T 5 -146.6095882 -0.179243E-05 0.250E-03 1.26 4.0 T 6 -146.6095882 -0.208690E-07 0.171E-03 1.26 5.9 T 7 -146.6095882 -0.486026E-07 0.860E-04 1.26 11.7 T 8 -146.6095882 -0.144525E-07 0.364E-04 1.26 27.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.032 sec * total energy : -144.4848066 Eh change -0.1102994E-03 Eh gradient norm : 0.0038580 Eh/α predicted -0.9703834E-04 ( -12.02%) displ. norm : 0.2503338 α lambda -0.1059198E-03 maximum displ.: 0.1038621 α in ANC's #9, #2, #14, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -146.6104670 -0.146610E+03 0.333E-02 1.26 0.0 T 2 -146.6104650 0.200292E-05 0.342E-02 1.26 1.0 T 3 -146.6104680 -0.295491E-05 0.206E-02 1.26 1.0 T 4 -146.6104686 -0.592200E-06 0.619E-03 1.26 1.6 T 5 -146.6104691 -0.536645E-06 0.157E-03 1.26 6.4 T 6 -146.6104691 -0.114428E-07 0.968E-04 1.26 10.4 T 7 -146.6104691 -0.111437E-07 0.517E-04 1.26 19.5 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.032 sec * total energy : -144.4848845 Eh change -0.7793421E-04 Eh gradient norm : 0.0029125 Eh/α predicted -0.5627899E-04 ( -27.79%) displ. norm : 0.2173507 α lambda -0.8097432E-04 maximum displ.: 0.0941275 α in ANC's #2, #9, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -146.6109177 -0.146611E+03 0.314E-02 1.26 0.0 T 2 -146.6109135 0.412499E-05 0.353E-02 1.26 1.0 T 3 -146.6109192 -0.569075E-05 0.184E-02 1.26 1.0 T 4 -146.6109193 -0.909565E-07 0.856E-03 1.26 1.2 T 5 -146.6109202 -0.866949E-06 0.120E-03 1.26 8.4 T 6 -146.6109202 -0.283773E-07 0.685E-04 1.26 14.7 T 7 -146.6109202 -0.700174E-08 0.598E-04 1.26 16.8 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.032 sec * total energy : -144.4849427 Eh change -0.5824235E-04 Eh gradient norm : 0.0022429 Eh/α predicted -0.4240222E-04 ( -27.20%) displ. norm : 0.1984996 α lambda -0.6379239E-04 maximum displ.: 0.0902427 α in ANC's #2, #5, #9, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -146.6113501 -0.146611E+03 0.286E-02 1.26 0.0 T 2 -146.6113464 0.376767E-05 0.289E-02 1.26 1.0 T 3 -146.6113509 -0.452851E-05 0.193E-02 1.26 1.0 T 4 -146.6113511 -0.232629E-06 0.121E-02 1.26 1.0 T 5 -146.6113524 -0.132336E-05 0.116E-03 1.26 8.7 T 6 -146.6113525 -0.374062E-07 0.830E-04 1.26 12.1 T 7 -146.6113525 -0.516380E-08 0.506E-04 1.26 19.9 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.032 sec * total energy : -144.4849905 Eh change -0.4774317E-04 Eh gradient norm : 0.0024033 Eh/α predicted -0.3315495E-04 ( -30.56%) displ. norm : 0.2339896 α lambda -0.7275868E-04 maximum displ.: 0.1079344 α in ANC's #2, #5, #9, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -146.6115908 -0.146612E+03 0.340E-02 1.26 0.0 T 2 -146.6115884 0.241514E-05 0.268E-02 1.26 1.0 T 3 -146.6115874 0.977767E-06 0.275E-02 1.27 1.0 T 4 -146.6115919 -0.449175E-05 0.161E-02 1.26 1.0 T 5 -146.6115931 -0.119845E-05 0.123E-03 1.26 8.2 T 6 -146.6115931 -0.411272E-07 0.949E-04 1.26 10.6 T 7 -146.6115931 -0.399785E-08 0.656E-04 1.26 15.3 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.032 sec * total energy : -144.4850438 Eh change -0.5334740E-04 Eh gradient norm : 0.0028222 Eh/α predicted -0.3837362E-04 ( -28.07%) displ. norm : 0.2347064 α lambda -0.7121721E-04 maximum displ.: 0.1130713 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -146.6121175 -0.146612E+03 0.347E-02 1.27 0.0 T 2 -146.6121170 0.545225E-06 0.297E-02 1.27 1.0 T 3 -146.6121180 -0.105855E-05 0.225E-02 1.27 1.0 T 4 -146.6121187 -0.657508E-06 0.932E-03 1.27 1.1 T 5 -146.6121192 -0.523812E-06 0.124E-03 1.27 8.1 T 6 -146.6121192 -0.226876E-07 0.768E-04 1.27 13.1 T 7 -146.6121193 -0.533782E-08 0.536E-04 1.27 18.7 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.032 sec * total energy : -144.4850961 Eh change -0.5227748E-04 Eh gradient norm : 0.0028148 Eh/α predicted -0.3757196E-04 ( -28.13%) displ. norm : 0.2211847 α lambda -0.5859223E-04 maximum displ.: 0.1134634 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -146.6123020 -0.146612E+03 0.345E-02 1.27 0.0 T 2 -146.6122999 0.205610E-05 0.374E-02 1.27 1.0 T 3 -146.6123032 -0.324173E-05 0.197E-02 1.27 1.0 T 4 -146.6123034 -0.266342E-06 0.926E-03 1.27 1.1 T 5 -146.6123040 -0.504624E-06 0.162E-03 1.27 6.2 T 6 -146.6123040 -0.289445E-07 0.903E-04 1.27 11.1 T 7 -146.6123040 -0.255238E-08 0.698E-04 1.27 14.4 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.032 sec * total energy : -144.4851385 Eh change -0.4242816E-04 Eh gradient norm : 0.0022828 Eh/α predicted -0.3073194E-04 ( -27.57%) displ. norm : 0.1692017 α lambda -0.4001395E-04 maximum displ.: 0.0921627 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -146.6127914 -0.146613E+03 0.272E-02 1.27 0.0 T 2 -146.6127875 0.388236E-05 0.363E-02 1.27 1.0 T 3 -146.6127931 -0.561707E-05 0.137E-02 1.27 1.0 T 4 -146.6127927 0.373957E-06 0.121E-02 1.27 1.0 T 5 -146.6127934 -0.703192E-06 0.117E-03 1.27 8.6 T 6 -146.6127935 -0.373467E-07 0.828E-04 1.27 12.1 T 7 -146.6127935 -0.871810E-08 0.599E-04 1.27 16.8 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.032 sec * total energy : -144.4851688 Eh change -0.3030835E-04 Eh gradient norm : 0.0016696 Eh/α predicted -0.2058312E-04 ( -32.09%) displ. norm : 0.2289813 α lambda -0.3382094E-04 maximum displ.: 0.1289491 α in ANC's #5, #2, #3, ... * RMSD in coord.: 0.6816044 α energy gain -0.4244349E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0059650832296778E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010176 0.010208 0.010268 0.010328 0.010488 0.010647 0.010801 0.010876 0.010934 0.010988 0.011354 Highest eigenvalues 2.150041 2.159279 2.161901 2.243494 2.248369 2.253648 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -146.6132024 -0.146613E+03 0.361E-02 1.27 0.0 T 2 -146.6131930 0.936683E-05 0.512E-02 1.28 1.0 T 3 -146.6132062 -0.132539E-04 0.181E-02 1.28 1.0 T 4 -146.6132048 0.145076E-05 0.169E-02 1.28 1.0 T 5 -146.6132067 -0.195844E-05 0.171E-03 1.28 5.9 T 6 -146.6132069 -0.115453E-06 0.118E-03 1.28 8.6 T 7 -146.6132069 -0.190290E-07 0.760E-04 1.28 13.2 T 8 -146.6132069 -0.223827E-08 0.349E-04 1.28 28.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.032 sec * total energy : -144.4852020 Eh change -0.3316808E-04 Eh gradient norm : 0.0018632 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0432514 α lambda -0.1552109E-04 maximum displ.: 0.0224186 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -146.6129185 -0.146613E+03 0.971E-03 1.28 0.0 T 2 -146.6129180 0.491030E-06 0.141E-02 1.28 1.0 T 3 -146.6129189 -0.846894E-06 0.383E-03 1.28 2.6 T 4 -146.6129188 0.608992E-07 0.398E-03 1.28 2.5 T 5 -146.6129189 -0.925035E-07 0.514E-04 1.28 19.6 T 6 -146.6129189 -0.311749E-08 0.611E-04 1.28 16.4 T SCC iter. ... 0 min, 0.048 sec gradient ... 0 min, 0.033 sec * total energy : -144.4852197 Eh change -0.1764786E-04 Eh gradient norm : 0.0007359 Eh/α predicted -0.7824698E-05 ( -55.66%) displ. norm : 0.1141379 α lambda -0.2553156E-04 maximum displ.: 0.0577961 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -146.6123811 -0.146612E+03 0.209E-02 1.28 0.0 T 2 -146.6123781 0.303710E-05 0.332E-02 1.27 1.0 T 3 -146.6123825 -0.442493E-05 0.792E-03 1.27 1.3 T 4 -146.6123824 0.126151E-06 0.366E-03 1.27 2.7 T 5 -146.6123826 -0.210193E-06 0.143E-03 1.27 7.0 T 6 -146.6123826 -0.174527E-07 0.814E-04 1.27 12.3 T 7 -146.6123826 -0.273960E-08 0.386E-04 1.27 26.0 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.032 sec * total energy : -144.4852361 Eh change -0.1644792E-04 Eh gradient norm : 0.0023610 Eh/α predicted -0.1284242E-04 ( -21.92%) displ. norm : 0.0713263 α lambda -0.2328126E-04 maximum displ.: 0.0369672 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -146.6123769 -0.146612E+03 0.170E-02 1.28 0.0 T 2 -146.6123746 0.230000E-05 0.277E-02 1.28 1.0 T 3 -146.6123781 -0.347422E-05 0.666E-03 1.28 1.5 T 4 -146.6123780 0.108292E-06 0.707E-03 1.28 1.4 T 5 -146.6123782 -0.217943E-06 0.108E-03 1.28 9.3 T 6 -146.6123782 -0.122357E-07 0.948E-04 1.28 10.6 T 7 -146.6123782 -0.283808E-08 0.316E-04 1.28 31.8 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.032 sec * total energy : -144.4852510 Eh change -0.1487072E-04 Eh gradient norm : 0.0020434 Eh/α predicted -0.1170058E-04 ( -21.32%) displ. norm : 0.0644164 α lambda -0.1470894E-04 maximum displ.: 0.0333872 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -146.6125634 -0.146613E+03 0.115E-02 1.28 0.0 T 2 -146.6125621 0.123327E-05 0.167E-02 1.28 1.0 T 3 -146.6125640 -0.188005E-05 0.575E-03 1.28 1.7 T 4 -146.6125640 0.311730E-07 0.542E-03 1.28 1.9 T 5 -146.6125641 -0.112237E-06 0.765E-04 1.28 13.1 T 6 -146.6125641 -0.846094E-08 0.649E-04 1.28 15.5 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.033 sec * total energy : -144.4852629 Eh change -0.1191670E-04 Eh gradient norm : 0.0014718 Eh/α predicted -0.7385306E-05 ( -38.03%) displ. norm : 0.1956693 α lambda -0.2542871E-04 maximum displ.: 0.0999285 α in ANC's #4, #2, #8, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -146.6130022 -0.146613E+03 0.316E-02 1.28 0.0 T 2 -146.6129917 0.104305E-04 0.450E-02 1.29 1.0 T 3 -146.6130071 -0.153747E-04 0.172E-02 1.29 1.0 T 4 -146.6130061 0.984536E-06 0.151E-02 1.29 1.0 T 5 -146.6130078 -0.164708E-05 0.234E-03 1.29 4.3 T 6 -146.6130078 -0.674682E-07 0.188E-03 1.29 5.4 T 7 -146.6130078 -0.110315E-07 0.546E-04 1.29 18.4 T 8 -146.6130078 0.149387E-08 0.403E-04 1.29 24.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.032 sec * total energy : -144.4852857 Eh change -0.2277899E-04 Eh gradient norm : 0.0015104 Eh/α predicted -0.1293511E-04 ( -43.21%) displ. norm : 0.1095740 α lambda -0.1047671E-04 maximum displ.: 0.0551371 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -146.6129981 -0.146613E+03 0.157E-02 1.29 0.0 T 2 -146.6129979 0.236477E-06 0.140E-02 1.29 1.0 T 3 -146.6129983 -0.385158E-06 0.109E-02 1.29 1.0 T 4 -146.6129985 -0.213737E-06 0.781E-03 1.29 1.3 T 5 -146.6129987 -0.260498E-06 0.835E-04 1.29 12.0 T 6 -146.6129988 -0.103442E-07 0.575E-04 1.29 17.5 T SCC iter. ... 0 min, 0.048 sec gradient ... 0 min, 0.032 sec * total energy : -144.4852981 Eh change -0.1247660E-04 Eh gradient norm : 0.0011911 Eh/α predicted -0.5266883E-05 ( -57.79%) displ. norm : 0.1820781 α lambda -0.1647247E-04 maximum displ.: 0.0891668 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -146.6129019 -0.146613E+03 0.265E-02 1.29 0.0 T 2 -146.6129014 0.551323E-06 0.251E-02 1.29 1.0 T 3 -146.6129023 -0.899767E-06 0.185E-02 1.29 1.0 T 4 -146.6129029 -0.609502E-06 0.699E-03 1.29 1.4 T 5 -146.6129033 -0.404848E-06 0.162E-03 1.29 6.2 T 6 -146.6129033 -0.189952E-07 0.103E-03 1.29 9.7 T 7 -146.6129033 -0.201953E-08 0.562E-04 1.29 17.9 T 8 -146.6129033 -0.155327E-08 0.200E-04 1.29 50.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.032 sec * total energy : -144.4853164 Eh change -0.1829450E-04 Eh gradient norm : 0.0008515 Eh/α predicted -0.8358765E-05 ( -54.31%) displ. norm : 0.2264024 α lambda -0.1762051E-04 maximum displ.: 0.1073630 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -146.6126139 -0.146613E+03 0.348E-02 1.29 0.0 T 2 -146.6126120 0.186008E-05 0.348E-02 1.29 1.0 T 3 -146.6126150 -0.298279E-05 0.216E-02 1.29 1.0 T 4 -146.6126152 -0.261555E-06 0.127E-02 1.29 1.0 T 5 -146.6126163 -0.108703E-05 0.235E-03 1.29 4.3 T 6 -146.6126164 -0.380355E-07 0.141E-03 1.29 7.2 T 7 -146.6126164 -0.440605E-08 0.576E-04 1.29 17.5 T 8 -146.6126164 -0.217400E-08 0.411E-04 1.29 24.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.032 sec * total energy : -144.4853361 Eh change -0.1966867E-04 Eh gradient norm : 0.0013932 Eh/α predicted -0.9014948E-05 ( -54.17%) displ. norm : 0.2215813 α lambda -0.1714981E-04 maximum displ.: 0.1093058 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -146.6126334 -0.146613E+03 0.354E-02 1.29 0.0 T 2 -146.6126301 0.326671E-05 0.419E-02 1.29 1.0 T 3 -146.6126350 -0.490625E-05 0.195E-02 1.29 1.0 T 4 -146.6126349 0.125304E-06 0.114E-02 1.29 1.0 T 5 -146.6126359 -0.981676E-06 0.205E-03 1.29 4.9 T 6 -146.6126359 -0.363634E-07 0.122E-03 1.29 8.2 T 7 -146.6126359 -0.476322E-08 0.649E-04 1.29 15.5 T 8 -146.6126359 -0.185955E-08 0.376E-04 1.29 26.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.032 sec * total energy : -144.4853564 Eh change -0.2029047E-04 Eh gradient norm : 0.0012560 Eh/α predicted -0.8765992E-05 ( -56.80%) displ. norm : 0.2137625 α lambda -0.1774119E-04 maximum displ.: 0.1101229 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -146.6129836 -0.146613E+03 0.339E-02 1.30 0.0 T 2 -146.6129792 0.433850E-05 0.427E-02 1.30 1.0 T 3 -146.6129854 -0.613696E-05 0.179E-02 1.30 1.0 T 4 -146.6129850 0.306013E-06 0.137E-02 1.30 1.0 T 5 -146.6129860 -0.997578E-06 0.171E-03 1.30 5.9 T 6 -146.6129861 -0.424914E-07 0.105E-03 1.30 9.6 T 7 -146.6129861 -0.319739E-08 0.583E-04 1.30 17.2 T 8 -146.6129861 -0.159048E-08 0.355E-04 1.30 28.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.032 sec * total energy : -144.4853769 Eh change -0.2052939E-04 Eh gradient norm : 0.0008667 Eh/α predicted -0.9051199E-05 ( -55.91%) displ. norm : 0.2002620 α lambda -0.1600096E-04 maximum displ.: 0.1087254 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -146.6132054 -0.146613E+03 0.291E-02 1.30 0.0 T 2 -146.6132017 0.363248E-05 0.373E-02 1.30 1.0 T 3 -146.6132068 -0.508123E-05 0.154E-02 1.30 1.0 T 4 -146.6132067 0.160198E-06 0.125E-02 1.30 1.0 T 5 -146.6132073 -0.663121E-06 0.112E-03 1.30 9.0 T 6 -146.6132073 -0.338985E-07 0.679E-04 1.30 14.8 T 7 -146.6132073 -0.103657E-08 0.731E-04 1.30 13.8 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.033 sec * total energy : -144.4853959 Eh change -0.1894339E-04 Eh gradient norm : 0.0007114 Eh/α predicted -0.8144144E-05 ( -57.01%) displ. norm : 0.1936818 α lambda -0.1604244E-04 maximum displ.: 0.1108988 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -146.6134333 -0.146613E+03 0.246E-02 1.30 0.0 T 2 -146.6134300 0.327001E-05 0.316E-02 1.30 1.0 T 3 -146.6134346 -0.457810E-05 0.135E-02 1.30 1.0 T 4 -146.6134343 0.272441E-06 0.117E-02 1.30 1.0 T 5 -146.6134350 -0.669208E-06 0.106E-03 1.30 9.5 T 6 -146.6134350 -0.299157E-07 0.627E-04 1.30 16.0 T 7 -146.6134350 -0.238225E-08 0.561E-04 1.30 17.9 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.032 sec * total energy : -144.4854171 Eh change -0.2121062E-04 Eh gradient norm : 0.0009453 Eh/α predicted -0.8158659E-05 ( -61.54%) displ. norm : 0.2697417 α lambda -0.2499973E-04 maximum displ.: 0.1571347 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -146.6136582 -0.146614E+03 0.295E-02 1.30 0.0 T 2 -146.6136535 0.469540E-05 0.356E-02 1.30 1.0 T 3 -146.6136602 -0.670130E-05 0.176E-02 1.30 1.0 T 4 -146.6136597 0.570868E-06 0.146E-02 1.30 1.0 T 5 -146.6136610 -0.136355E-05 0.135E-03 1.30 7.4 T 6 -146.6136611 -0.441516E-07 0.902E-04 1.30 11.1 T 7 -146.6136611 -0.114423E-07 0.643E-04 1.30 15.6 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.032 sec * total energy : -144.4854511 Eh change -0.3400022E-04 Eh gradient norm : 0.0012729 Eh/α predicted -0.1290920E-04 ( -62.03%) displ. norm : 0.4513475 α lambda -0.4305769E-04 maximum displ.: 0.2641632 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -146.6133463 -0.146613E+03 0.455E-02 1.30 0.0 T 2 -146.6133379 0.840886E-05 0.509E-02 1.30 1.0 T 3 -146.6133508 -0.128343E-04 0.278E-02 1.29 1.0 T 4 -146.6133502 0.537750E-06 0.229E-02 1.29 1.0 T 5 -146.6133530 -0.280544E-05 0.223E-03 1.29 4.5 T 6 -146.6133532 -0.125565E-06 0.150E-03 1.29 6.7 T 7 -146.6133532 -0.296400E-07 0.990E-04 1.29 10.2 T 8 -146.6133532 -0.131776E-07 0.403E-04 1.29 24.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.033 sec * total energy : -144.4855079 Eh change -0.5681748E-04 Eh gradient norm : 0.0014947 Eh/α predicted -0.2348097E-04 ( -58.67%) displ. norm : 0.6315509 α lambda -0.5842246E-04 maximum displ.: 0.3716456 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -146.6124953 -0.146612E+03 0.614E-02 1.29 0.0 T 2 -146.6124798 0.154822E-04 0.705E-02 1.29 1.0 T 3 -146.6125051 -0.252394E-04 0.365E-02 1.29 1.0 T 4 -146.6125036 0.143970E-05 0.315E-02 1.29 1.0 T 5 -146.6125087 -0.510798E-05 0.322E-03 1.29 3.1 T 6 -146.6125090 -0.272027E-06 0.214E-03 1.29 4.7 T 7 -146.6125091 -0.521377E-07 0.138E-03 1.29 7.3 T 8 -146.6125091 -0.251041E-07 0.499E-04 1.29 20.1 T 9 -146.6125091 -0.372663E-08 0.381E-04 1.29 26.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.4855890 Eh change -0.8106276E-04 Eh gradient norm : 0.0017696 Eh/α predicted -0.3439522E-04 ( -57.57%) displ. norm : 0.8951557 α lambda -0.8991738E-04 maximum displ.: 0.5309636 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -146.6108417 -0.146611E+03 0.835E-02 1.29 0.0 T 2 -146.6108182 0.234485E-04 0.952E-02 1.28 1.0 T 3 -146.6108619 -0.437284E-04 0.478E-02 1.28 1.0 T 4 -146.6108600 0.197899E-05 0.403E-02 1.28 1.0 T 5 -146.6108679 -0.794079E-05 0.493E-03 1.28 2.0 T 6 -146.6108685 -0.608336E-06 0.297E-03 1.28 3.4 T 7 -146.6108686 -0.880215E-07 0.196E-03 1.28 5.1 T 8 -146.6108686 -0.449531E-07 0.727E-04 1.28 13.8 T 9 -146.6108686 -0.799605E-08 0.576E-04 1.28 17.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.032 sec * total energy : -144.4857246 Eh change -0.1356824E-03 Eh gradient norm : 0.0022517 Eh/α predicted -0.6097227E-04 ( -55.06%) displ. norm : 0.7999270 α lambda -0.1421911E-03 maximum displ.: 0.4802866 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -146.6088071 -0.146609E+03 0.719E-02 1.27 0.0 T 2 -146.6087912 0.159327E-04 0.824E-02 1.27 1.0 T 3 -146.6088246 -0.334216E-04 0.401E-02 1.27 1.0 T 4 -146.6088233 0.129768E-05 0.325E-02 1.26 1.0 T 5 -146.6088286 -0.531605E-05 0.492E-03 1.26 2.0 T 6 -146.6088291 -0.509111E-06 0.269E-03 1.26 3.7 T 7 -146.6088292 -0.727813E-07 0.180E-03 1.26 5.6 T 8 -146.6088292 -0.387481E-07 0.642E-04 1.26 15.6 T 9 -146.6088292 -0.612440E-08 0.532E-04 1.26 18.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.033 sec * total energy : -144.4858541 Eh change -0.1294136E-03 Eh gradient norm : 0.0031679 Eh/α predicted -0.1165937E-03 ( -9.91%) displ. norm : 0.5031303 α lambda -0.1199966E-03 maximum displ.: 0.3061995 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -146.6099912 -0.146610E+03 0.419E-02 1.26 0.0 T 2 -146.6099875 0.373141E-05 0.483E-02 1.26 1.0 T 3 -146.6099992 -0.116825E-04 0.222E-02 1.25 1.0 T 4 -146.6099989 0.233372E-06 0.131E-02 1.25 1.0 T 5 -146.6100003 -0.140667E-05 0.476E-03 1.25 2.1 T 6 -146.6100005 -0.172938E-06 0.167E-03 1.25 6.0 T 7 -146.6100005 -0.240790E-07 0.117E-03 1.25 8.6 T 8 -146.6100005 -0.159185E-07 0.419E-04 1.25 24.0 T 9 -146.6100006 -0.245569E-08 0.304E-04 1.25 33.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.032 sec * total energy : -144.4859667 Eh change -0.1126460E-03 Eh gradient norm : 0.0031352 Eh/α predicted -0.7519175E-04 ( -33.25%) displ. norm : 0.6850843 α lambda -0.1874922E-03 maximum displ.: 0.4205469 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -146.6099673 -0.146610E+03 0.578E-02 1.24 0.0 T 2 -146.6099600 0.731942E-05 0.689E-02 1.24 1.0 T 3 -146.6099840 -0.239912E-04 0.295E-02 1.23 1.0 T 4 -146.6099834 0.570116E-06 0.168E-02 1.23 1.0 T 5 -146.6099860 -0.255295E-05 0.677E-03 1.23 1.5 T 6 -146.6099862 -0.298143E-06 0.231E-03 1.23 4.4 T 7 -146.6099863 -0.441896E-07 0.167E-03 1.23 6.0 T 8 -146.6099863 -0.333635E-07 0.636E-04 1.23 15.8 T 9 -146.6099863 -0.530773E-08 0.443E-04 1.23 22.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.032 sec * total energy : -144.4861470 Eh change -0.1802476E-03 Eh gradient norm : 0.0037237 Eh/α predicted -0.1377460E-03 ( -23.58%) displ. norm : 0.6924964 α lambda -0.2407724E-03 maximum displ.: 0.4325520 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -146.6105659 -0.146611E+03 0.580E-02 1.22 0.0 T 2 -146.6105600 0.581686E-05 0.721E-02 1.21 1.0 T 3 -146.6105857 -0.256288E-04 0.283E-02 1.21 1.0 T 4 -146.6105849 0.782485E-06 0.127E-02 1.20 1.0 T 5 -146.6105875 -0.257905E-05 0.703E-03 1.20 1.4 T 6 -146.6105877 -0.199629E-06 0.208E-03 1.20 4.8 T 7 -146.6105877 -0.341132E-07 0.143E-03 1.20 7.0 T 8 -146.6105877 -0.342349E-07 0.910E-04 1.21 11.0 T 9 -146.6105878 -0.140046E-07 0.513E-04 1.21 19.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.033 sec * total energy : -144.4863802 Eh change -0.2332531E-03 Eh gradient norm : 0.0044009 Eh/α predicted -0.1781195E-03 ( -23.64%) displ. norm : 0.6617473 α lambda -0.3139204E-03 maximum displ.: 0.4178635 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -146.6125914 -0.146613E+03 0.570E-02 1.20 0.0 T 2 -146.6125882 0.321651E-05 0.729E-02 1.18 1.0 T 3 -146.6126135 -0.253355E-04 0.271E-02 1.18 1.0 T 4 -146.6126126 0.964252E-06 0.107E-02 1.18 1.0 T 5 -146.6126151 -0.253120E-05 0.686E-03 1.18 1.5 T 6 -146.6126154 -0.257740E-06 0.225E-03 1.18 4.5 T 7 -146.6126154 -0.660054E-07 0.164E-03 1.18 6.1 T 8 -146.6126155 -0.214684E-07 0.757E-04 1.18 13.3 T 9 -146.6126155 -0.392373E-08 0.324E-04 1.18 31.0 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.032 sec * total energy : -144.4866848 Eh change -0.3045744E-03 Eh gradient norm : 0.0050308 Eh/α predicted -0.2256989E-03 ( -25.90%) displ. norm : 0.8224366 α lambda -0.4817003E-03 maximum displ.: 0.5157530 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -146.6145373 -0.146615E+03 0.731E-02 1.16 0.0 T 2 -146.6145361 0.124414E-05 0.936E-02 1.15 1.0 T 3 -146.6145770 -0.409192E-04 0.351E-02 1.14 1.0 T 4 -146.6145750 0.198654E-05 0.142E-02 1.14 1.0 T 5 -146.6145795 -0.450619E-05 0.950E-03 1.13 1.1 T 6 -146.6145801 -0.558183E-06 0.313E-03 1.14 3.2 T 7 -146.6145802 -0.127302E-06 0.238E-03 1.14 4.2 T 8 -146.6145802 -0.302738E-07 0.103E-03 1.14 9.8 T 9 -146.6145803 -0.912928E-08 0.463E-04 1.14 21.7 T 10 -146.6145803 -0.133522E-08 0.397E-04 1.14 25.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.032 sec * total energy : -144.4871522 Eh change -0.4674064E-03 Eh gradient norm : 0.0061440 Eh/α predicted -0.4037694E-03 ( -13.61%) displ. norm : 0.7780619 α lambda -0.6145733E-03 maximum displ.: 0.4648071 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -146.6178943 -0.146618E+03 0.750E-02 1.13 0.0 T 2 -146.6179038 -0.951413E-05 0.872E-02 1.10 1.0 T 3 -146.6179391 -0.353158E-04 0.402E-02 1.10 1.0 T 4 -146.6179371 0.206072E-05 0.180E-02 1.09 1.0 T 5 -146.6179430 -0.589692E-05 0.113E-02 1.09 1.0 T 6 -146.6179436 -0.612459E-06 0.314E-03 1.09 3.2 T 7 -146.6179437 -0.801878E-07 0.179E-03 1.09 5.6 T 8 -146.6179437 -0.516771E-07 0.146E-03 1.09 6.9 T 9 -146.6179438 -0.513031E-07 0.904E-04 1.09 11.1 T 10 -146.6179438 -0.198344E-08 0.395E-04 1.09 25.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.033 sec * total energy : -144.4877316 Eh change -0.5794022E-03 Eh gradient norm : 0.0071961 Eh/α predicted -0.4933166E-03 ( -14.86%) displ. norm : 0.8173970 α lambda -0.6967342E-03 maximum displ.: 0.4683111 α in ANC's #1, #5, #6, ... * RMSD in coord.: 0.8943727 α energy gain -0.2562750E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0038392470460370E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010041 0.010172 0.010284 0.010371 0.010443 0.010513 0.010648 0.010817 0.010910 0.011099 0.011314 Highest eigenvalues 2.140859 2.161309 2.161595 2.248025 2.252120 2.252205 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -146.6186829 -0.146619E+03 0.820E-02 1.08 0.0 T 2 -146.6186984 -0.155585E-04 0.892E-02 1.06 1.0 T 3 -146.6187377 -0.392511E-04 0.485E-02 1.05 1.0 T 4 -146.6187360 0.163578E-05 0.272E-02 1.05 1.0 T 5 -146.6187442 -0.812330E-05 0.132E-02 1.04 1.0 T 6 -146.6187453 -0.109199E-05 0.404E-03 1.04 2.5 T 7 -146.6187453 -0.868009E-07 0.263E-03 1.05 3.8 T 8 -146.6187455 -0.143539E-06 0.189E-03 1.05 5.3 T 9 -146.6187455 -0.517725E-07 0.773E-04 1.05 13.0 T 10 -146.6187455 -0.800347E-08 0.499E-04 1.05 20.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.4883830 Eh change -0.6514072E-03 Eh gradient norm : 0.0082863 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1265710 α lambda -0.3593849E-03 maximum displ.: 0.0502305 α in ANC's #5, #19, #1, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -146.6167482 -0.146617E+03 0.219E-02 1.05 0.0 T 2 -146.6167453 0.284821E-05 0.181E-02 1.04 1.0 T 3 -146.6167456 -0.222908E-06 0.230E-02 1.04 1.0 T 4 -146.6167475 -0.189689E-05 0.102E-02 1.04 1.0 T 5 -146.6167514 -0.397600E-05 0.226E-03 1.04 4.5 T 6 -146.6167515 -0.838045E-07 0.175E-03 1.04 5.7 T 7 -146.6167516 -0.377263E-07 0.448E-04 1.04 22.4 T 8 -146.6167516 -0.145104E-08 0.248E-04 1.04 40.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.033 sec * total energy : -144.4886865 Eh change -0.3035102E-03 Eh gradient norm : 0.0044834 Eh/α predicted -0.1825715E-03 ( -39.85%) displ. norm : 0.4318474 α lambda -0.8434394E-03 maximum displ.: 0.1776884 α in ANC's #5, #19, #1, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -146.6122294 -0.146612E+03 0.851E-02 1.05 0.0 T 2 -146.6120778 0.151553E-03 0.140E-01 1.04 1.0 T 3 -146.6123006 -0.222720E-03 0.427E-02 1.03 1.0 T 4 -146.6122704 0.301745E-04 0.410E-02 1.02 1.0 T 5 -146.6123032 -0.327958E-04 0.985E-03 1.02 1.0 T 6 -146.6123034 -0.231689E-06 0.640E-03 1.02 1.6 T 7 -146.6123045 -0.107784E-05 0.213E-03 1.02 4.7 T 8 -146.6123046 -0.114765E-06 0.107E-03 1.03 9.4 T 9 -146.6123046 -0.238434E-07 0.624E-04 1.03 16.1 T 10 -146.6123046 -0.240280E-08 0.325E-04 1.03 30.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.4891531 Eh change -0.4665828E-03 Eh gradient norm : 0.0096235 Eh/α predicted -0.5004210E-03 ( 7.25%) displ. norm : 0.5140750 α lambda -0.1020361E-02 maximum displ.: 0.2257830 α in ANC's #5, #1, #33, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -146.6075939 -0.146608E+03 0.970E-02 1.02 0.0 T 2 -146.6075865 0.741512E-05 0.116E-01 0.99 1.0 T 3 -146.6076382 -0.516929E-04 0.497E-02 0.99 1.0 T 4 -146.6076363 0.183214E-05 0.360E-02 0.98 1.0 T 5 -146.6076445 -0.815416E-05 0.108E-02 0.98 1.0 T 6 -146.6076452 -0.761117E-06 0.557E-03 0.98 1.8 T 7 -146.6076455 -0.242628E-06 0.294E-03 0.98 3.4 T 8 -146.6076454 0.343545E-07 0.172E-03 0.98 5.9 T 9 -146.6076455 -0.672799E-07 0.111E-03 0.98 9.1 T 10 -146.6076455 -0.508064E-08 0.450E-04 0.98 22.4 T 11 -146.6076455 -0.320682E-08 0.136E-04 0.98 73.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.032 sec * total energy : -144.4892201 Eh change -0.6696891E-04 Eh gradient norm : 0.0171617 Eh/α predicted -0.6450088E-03 ( 863.15%) displ. norm : 0.1079452 α lambda -0.8138028E-03 maximum displ.: 0.0434740 α in ANC's #33, #5, #1, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -146.6126857 -0.146613E+03 0.484E-02 0.98 0.0 T 2 -146.6126623 0.233503E-04 0.795E-02 0.98 1.0 T 3 -146.6126999 -0.375682E-04 0.179E-02 0.98 1.0 T 4 -146.6126986 0.126553E-05 0.218E-02 0.98 1.0 T 5 -146.6127007 -0.203577E-05 0.444E-03 0.98 2.3 T 6 -146.6127009 -0.267044E-06 0.211E-03 0.98 4.8 T 7 -146.6127010 -0.354179E-07 0.104E-03 0.98 9.7 T 8 -146.6127010 -0.734880E-08 0.591E-04 0.98 17.0 T 9 -146.6127010 -0.378336E-08 0.386E-04 0.98 26.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.033 sec * total energy : -144.4897798 Eh change -0.5597784E-03 Eh gradient norm : 0.0081952 Eh/α predicted -0.4116467E-03 ( -26.46%) displ. norm : 0.3166933 α lambda -0.5438750E-03 maximum displ.: 0.1670915 α in ANC's #5, #1, #15, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -146.6173793 -0.146617E+03 0.459E-02 0.98 0.0 T 2 -146.6173756 0.367039E-05 0.620E-02 0.97 1.0 T 3 -146.6173993 -0.236496E-04 0.241E-02 0.96 1.0 T 4 -146.6173981 0.120245E-05 0.180E-02 0.96 1.0 T 5 -146.6174007 -0.262207E-05 0.829E-03 0.96 1.2 T 6 -146.6174013 -0.637049E-06 0.209E-03 0.96 4.8 T 7 -146.6174014 -0.695135E-07 0.123E-03 0.96 8.2 T 8 -146.6174014 -0.398329E-07 0.713E-04 0.96 14.1 T 9 -146.6174014 -0.603274E-08 0.321E-04 0.96 31.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.4902227 Eh change -0.4428837E-03 Eh gradient norm : 0.0054403 Eh/α predicted -0.2992123E-03 ( -32.44%) displ. norm : 0.5735496 α lambda -0.7261029E-03 maximum displ.: 0.3043394 α in ANC's #5, #1, #15, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -146.6218814 -0.146622E+03 0.630E-02 0.95 0.0 T 2 -146.6219121 -0.307108E-04 0.574E-02 0.93 1.0 T 3 -146.6219271 -0.149784E-04 0.442E-02 0.93 1.0 T 4 -146.6219260 0.107728E-05 0.160E-02 0.92 1.0 T 5 -146.6219329 -0.694256E-05 0.126E-02 0.92 1.0 T 6 -146.6219338 -0.830119E-06 0.452E-03 0.92 2.2 T 7 -146.6219339 -0.113454E-06 0.183E-03 0.92 5.5 T 8 -146.6219339 -0.421439E-07 0.126E-03 0.92 8.0 T 9 -146.6219339 -0.127462E-07 0.579E-04 0.92 17.4 T 10 -146.6219339 -0.483919E-08 0.374E-04 0.92 26.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.031 sec * total energy : -144.4908482 Eh change -0.6254916E-03 Eh gradient norm : 0.0082543 Eh/α predicted -0.4824836E-03 ( -22.86%) displ. norm : 0.6818495 α lambda -0.8093992E-03 maximum displ.: 0.3637848 α in ANC's #5, #1, #15, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -146.6233741 -0.146623E+03 0.704E-02 0.91 0.0 T 2 -146.6234145 -0.403891E-04 0.637E-02 0.88 1.0 T 3 -146.6234356 -0.210720E-04 0.481E-02 0.88 1.0 T 4 -146.6234346 0.102116E-05 0.167E-02 0.87 1.0 T 5 -146.6234431 -0.854689E-05 0.864E-03 0.87 1.2 T 6 -146.6234439 -0.769882E-06 0.436E-03 0.87 2.3 T 7 -146.6234439 -0.531237E-07 0.253E-03 0.87 4.0 T 8 -146.6234440 -0.843192E-07 0.159E-03 0.87 6.3 T 9 -146.6234440 -0.251372E-07 0.644E-04 0.87 15.6 T 10 -146.6234440 -0.559368E-08 0.436E-04 0.87 23.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.4915818 Eh change -0.7335993E-03 Eh gradient norm : 0.0108036 Eh/α predicted -0.5928703E-03 ( -19.18%) displ. norm : 0.6992185 α lambda -0.9166119E-03 maximum displ.: 0.3781191 α in ANC's #5, #1, #9, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -146.6230014 -0.146623E+03 0.729E-02 0.86 0.0 T 2 -146.6230337 -0.323206E-04 0.751E-02 0.83 1.0 T 3 -146.6230658 -0.321154E-04 0.435E-02 0.83 1.0 T 4 -146.6230631 0.273257E-05 0.171E-02 0.83 1.0 T 5 -146.6230718 -0.872019E-05 0.962E-03 0.82 1.0 T 6 -146.6230725 -0.671361E-06 0.494E-03 0.82 2.0 T 7 -146.6230725 -0.726325E-07 0.263E-03 0.83 3.8 T 8 -146.6230726 -0.792968E-07 0.170E-03 0.83 5.9 T 9 -146.6230726 -0.287815E-07 0.714E-04 0.83 14.1 T 10 -146.6230726 -0.651579E-08 0.520E-04 0.83 19.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.032 sec * total energy : -144.4923964 Eh change -0.8145529E-03 Eh gradient norm : 0.0100431 Eh/α predicted -0.6823775E-03 ( -16.23%) displ. norm : 0.7047056 α lambda -0.9194267E-03 maximum displ.: 0.3906460 α in ANC's #5, #1, #9, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -146.6204451 -0.146620E+03 0.742E-02 0.82 0.0 T 2 -146.6204713 -0.262046E-04 0.837E-02 0.79 1.0 T 3 -146.6205083 -0.370097E-04 0.436E-02 0.79 1.0 T 4 -146.6205042 0.408125E-05 0.275E-02 0.78 1.0 T 5 -146.6205133 -0.909588E-05 0.146E-02 0.78 1.0 T 6 -146.6205146 -0.134657E-05 0.517E-03 0.78 1.9 T 7 -146.6205148 -0.162735E-06 0.324E-03 0.78 3.1 T 8 -146.6205148 0.684133E-08 0.198E-03 0.78 5.1 T 9 -146.6205149 -0.588711E-07 0.865E-04 0.78 11.6 T 10 -146.6205149 -0.113588E-07 0.529E-04 0.78 19.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.032 sec * total energy : -144.4931872 Eh change -0.7907945E-03 Eh gradient norm : 0.0074305 Eh/α predicted -0.6880139E-03 ( -13.00%) displ. norm : 0.6965384 α lambda -0.7969661E-03 maximum displ.: 0.3941403 α in ANC's #5, #1, #9, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -146.6183974 -0.146618E+03 0.751E-02 0.78 0.0 T 2 -146.6184078 -0.104407E-04 0.950E-02 0.75 1.0 T 3 -146.6184603 -0.524938E-04 0.427E-02 0.75 1.0 T 4 -146.6184559 0.440762E-05 0.309E-02 0.75 1.0 T 5 -146.6184645 -0.863392E-05 0.131E-02 0.74 1.0 T 6 -146.6184663 -0.176839E-05 0.519E-03 0.74 1.9 T 7 -146.6184665 -0.185667E-06 0.308E-03 0.74 3.3 T 8 -146.6184665 0.127931E-07 0.163E-03 0.74 6.2 T 9 -146.6184665 -0.556397E-07 0.848E-04 0.74 11.8 T 10 -146.6184665 -0.755469E-08 0.539E-04 0.74 18.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.033 sec * total energy : -144.4938686 Eh change -0.6814675E-03 Eh gradient norm : 0.0061976 Eh/α predicted -0.5918218E-03 ( -13.15%) displ. norm : 0.6875121 α lambda -0.7091408E-03 maximum displ.: 0.3940542 α in ANC's #5, #1, #9, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -146.6176650 -0.146618E+03 0.764E-02 0.74 0.0 T 2 -146.6176617 0.330742E-05 0.105E-01 0.72 1.0 T 3 -146.6177279 -0.662118E-04 0.409E-02 0.71 1.0 T 4 -146.6177225 0.544949E-05 0.312E-02 0.71 1.0 T 5 -146.6177313 -0.882908E-05 0.127E-02 0.71 1.0 T 6 -146.6177332 -0.187023E-05 0.520E-03 0.71 1.9 T 7 -146.6177334 -0.195483E-06 0.268E-03 0.71 3.8 T 8 -146.6177334 0.159380E-07 0.147E-03 0.71 6.8 T 9 -146.6177334 -0.507383E-07 0.864E-04 0.71 11.6 T 10 -146.6177334 -0.450822E-08 0.490E-04 0.71 20.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.4944908 Eh change -0.6222181E-03 Eh gradient norm : 0.0064271 Eh/α predicted -0.5221687E-03 ( -16.08%) displ. norm : 0.6955038 α lambda -0.7272047E-03 maximum displ.: 0.3982901 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -146.6197625 -0.146620E+03 0.795E-02 0.71 0.0 T 2 -146.6197503 0.122246E-04 0.110E-01 0.69 1.0 T 3 -146.6198202 -0.699000E-04 0.420E-02 0.68 1.0 T 4 -146.6198142 0.593946E-05 0.330E-02 0.68 1.0 T 5 -146.6198234 -0.920389E-05 0.119E-02 0.68 1.0 T 6 -146.6198252 -0.181757E-05 0.513E-03 0.68 2.0 T 7 -146.6198254 -0.190750E-06 0.218E-03 0.68 4.6 T 8 -146.6198254 0.199542E-07 0.133E-03 0.68 7.6 T 9 -146.6198255 -0.428841E-07 0.833E-04 0.68 12.1 T 10 -146.6198255 -0.299536E-08 0.421E-04 0.68 23.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.4951339 Eh change -0.6430683E-03 Eh gradient norm : 0.0064428 Eh/α predicted -0.5394890E-03 ( -16.11%) displ. norm : 0.7565729 α lambda -0.7617314E-03 maximum displ.: 0.4255762 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -146.6184900 -0.146618E+03 0.880E-02 0.68 0.0 T 2 -146.6184753 0.147456E-04 0.124E-01 0.66 1.0 T 3 -146.6185624 -0.871387E-04 0.460E-02 0.65 1.0 T 4 -146.6185545 0.791510E-05 0.369E-02 0.65 1.0 T 5 -146.6185661 -0.115922E-04 0.133E-02 0.65 1.0 T 6 -146.6185684 -0.230658E-05 0.561E-03 0.65 1.8 T 7 -146.6185686 -0.227427E-06 0.242E-03 0.65 4.2 T 8 -146.6185686 0.344716E-07 0.155E-03 0.65 6.5 T 9 -146.6185687 -0.596923E-07 0.939E-04 0.65 10.7 T 10 -146.6185687 -0.425504E-08 0.450E-04 0.65 22.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.032 sec * total energy : -144.4957774 Eh change -0.6434998E-03 Eh gradient norm : 0.0065075 Eh/α predicted -0.5988785E-03 ( -6.93%) displ. norm : 0.7387723 α lambda -0.8350717E-03 maximum displ.: 0.3821898 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -146.6278483 -0.146628E+03 0.842E-02 0.66 0.0 T 2 -146.6278479 0.422141E-06 0.865E-02 0.64 1.0 T 3 -146.6278740 -0.261168E-04 0.550E-02 0.64 1.0 T 4 -146.6278737 0.331313E-06 0.367E-02 0.65 1.0 T 5 -146.6278819 -0.820262E-05 0.870E-03 0.64 1.2 T 6 -146.6278829 -0.101175E-05 0.403E-03 0.64 2.5 T 7 -146.6278830 -0.110397E-06 0.154E-03 0.64 6.5 T 8 -146.6278830 0.160459E-07 0.100E-03 0.64 10.0 T 9 -146.6278830 -0.307967E-07 0.588E-04 0.64 17.1 T 10 -146.6278830 -0.196201E-08 0.260E-04 0.64 38.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.4963065 Eh change -0.5290626E-03 Eh gradient norm : 0.0087849 Eh/α predicted -0.6454263E-03 ( 21.99%) displ. norm : 0.7013816 α lambda -0.5982313E-03 maximum displ.: 0.3966921 α in ANC's #5, #1, #8, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -146.6212805 -0.146621E+03 0.790E-02 0.64 0.0 T 2 -146.6212861 -0.556939E-05 0.975E-02 0.62 1.0 T 3 -146.6213302 -0.441177E-04 0.425E-02 0.62 1.0 T 4 -146.6213236 0.657672E-05 0.344E-02 0.62 1.0 T 5 -146.6213332 -0.955246E-05 0.117E-02 0.62 1.0 T 6 -146.6213350 -0.178518E-05 0.414E-03 0.62 2.4 T 7 -146.6213351 -0.138238E-06 0.246E-03 0.62 4.1 T 8 -146.6213351 0.452888E-07 0.170E-03 0.62 5.9 T 9 -146.6213351 -0.669074E-07 0.901E-04 0.62 11.2 T 10 -146.6213351 -0.513836E-08 0.399E-04 0.62 25.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.033 sec * total energy : -144.4967345 Eh change -0.4279887E-03 Eh gradient norm : 0.0063520 Eh/α predicted -0.4462617E-03 ( 4.27%) displ. norm : 0.5241002 α lambda -0.3505215E-03 maximum displ.: 0.2884654 α in ANC's #5, #1, #8, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -146.6213881 -0.146621E+03 0.589E-02 0.62 0.0 T 2 -146.6213701 0.180092E-04 0.728E-02 0.61 1.0 T 3 -146.6214103 -0.401397E-04 0.290E-02 0.61 1.0 T 4 -146.6214078 0.242798E-05 0.197E-02 0.62 1.0 T 5 -146.6214125 -0.463680E-05 0.690E-03 0.61 1.5 T 6 -146.6214129 -0.478481E-06 0.254E-03 0.61 4.0 T 7 -146.6214130 -0.495080E-07 0.179E-03 0.61 5.6 T 8 -146.6214130 0.164538E-07 0.100E-03 0.61 10.0 T 9 -146.6214130 -0.279334E-07 0.616E-04 0.61 16.3 T 10 -146.6214130 -0.142779E-08 0.230E-04 0.61 43.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.032 sec * total energy : -144.4970247 Eh change -0.2902006E-03 Eh gradient norm : 0.0054710 Eh/α predicted -0.2234031E-03 ( -23.02%) displ. norm : 0.5416622 α lambda -0.4383898E-03 maximum displ.: 0.2790447 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -146.6250298 -0.146625E+03 0.701E-02 0.62 0.0 T 2 -146.6249338 0.960042E-04 0.116E-01 0.61 1.0 T 3 -146.6250724 -0.138514E-03 0.302E-02 0.62 1.0 T 4 -146.6250604 0.119881E-04 0.346E-02 0.62 1.0 T 5 -146.6250727 -0.123521E-04 0.906E-03 0.62 1.1 T 6 -146.6250739 -0.120833E-05 0.312E-03 0.62 3.2 T 7 -146.6250740 -0.109532E-06 0.122E-03 0.62 8.2 T 8 -146.6250740 -0.633199E-08 0.829E-04 0.62 12.1 T 9 -146.6250741 -0.116010E-07 0.619E-04 0.62 16.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.032 sec * total energy : -144.4973733 Eh change -0.3486127E-03 Eh gradient norm : 0.0041643 Eh/α predicted -0.2835115E-03 ( -18.67%) displ. norm : 0.6213662 α lambda -0.3788354E-03 maximum displ.: 0.3338127 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -146.6246287 -0.146625E+03 0.727E-02 0.63 0.0 T 2 -146.6245612 0.675292E-04 0.108E-01 0.61 1.0 T 3 -146.6246623 -0.101147E-03 0.338E-02 0.62 1.0 T 4 -146.6246523 0.100105E-04 0.345E-02 0.62 1.0 T 5 -146.6246635 -0.112003E-04 0.906E-03 0.62 1.1 T 6 -146.6246645 -0.100084E-05 0.317E-03 0.62 3.2 T 7 -146.6246646 -0.957878E-07 0.123E-03 0.62 8.2 T 8 -146.6246646 -0.453824E-08 0.822E-04 0.62 12.2 T 9 -146.6246646 -0.131720E-07 0.613E-04 0.62 16.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.032 sec * total energy : -144.4976767 Eh change -0.3033992E-03 Eh gradient norm : 0.0061035 Eh/α predicted -0.2625567E-03 ( -13.46%) displ. norm : 0.5629690 α lambda -0.3664151E-03 maximum displ.: 0.2905544 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -146.6253094 -0.146625E+03 0.656E-02 0.63 0.0 T 2 -146.6252663 0.430716E-04 0.954E-02 0.62 1.0 T 3 -146.6253318 -0.655163E-04 0.307E-02 0.62 1.0 T 4 -146.6253262 0.560223E-05 0.301E-02 0.63 1.0 T 5 -146.6253330 -0.671740E-05 0.898E-03 0.63 1.1 T 6 -146.6253336 -0.685039E-06 0.327E-03 0.62 3.1 T 7 -146.6253337 -0.484131E-07 0.985E-04 0.62 10.2 T 8 -146.6253337 -0.963391E-08 0.644E-04 0.62 15.6 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.033 sec * total energy : -144.4979528 Eh change -0.2760798E-03 Eh gradient norm : 0.0071976 Eh/α predicted -0.2412742E-03 ( -12.61%) displ. norm : 0.5345827 α lambda -0.3858514E-03 maximum displ.: 0.2510569 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -146.6285281 -0.146629E+03 0.600E-02 0.63 0.0 T 2 -146.6285107 0.174409E-04 0.754E-02 0.62 1.0 T 3 -146.6285381 -0.274717E-04 0.321E-02 0.63 1.0 T 4 -146.6285357 0.243732E-05 0.252E-02 0.63 1.0 T 5 -146.6285401 -0.439867E-05 0.659E-03 0.63 1.5 T 6 -146.6285405 -0.368539E-06 0.278E-03 0.63 3.6 T 7 -146.6285405 -0.311615E-07 0.982E-04 0.63 10.2 T 8 -146.6285405 -0.154012E-07 0.461E-04 0.63 21.8 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.035 sec * total energy : -144.4982574 Eh change -0.3046152E-03 Eh gradient norm : 0.0071399 Eh/α predicted -0.2480651E-03 ( -18.56%) displ. norm : 0.5796105 α lambda -0.3995354E-03 maximum displ.: 0.3133887 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -146.6267474 -0.146627E+03 0.636E-02 0.63 0.0 T 2 -146.6267438 0.357666E-05 0.538E-02 0.62 1.0 T 3 -146.6267556 -0.118093E-04 0.349E-02 0.62 1.0 T 4 -146.6267567 -0.107593E-05 0.331E-02 0.63 1.0 T 5 -146.6267621 -0.539673E-05 0.384E-03 0.63 2.6 T 6 -146.6267625 -0.393470E-06 0.281E-03 0.63 3.6 T 7 -146.6267625 -0.287554E-07 0.113E-03 0.63 8.9 T 8 -146.6267625 -0.517181E-08 0.540E-04 0.63 18.6 T 9 -146.6267625 -0.114408E-07 0.361E-04 0.63 27.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.034 sec * total energy : -144.4985787 Eh change -0.3213724E-03 Eh gradient norm : 0.0057778 Eh/α predicted -0.2668806E-03 ( -16.96%) displ. norm : 0.5413676 α lambda -0.3784574E-03 maximum displ.: 0.2722292 α in ANC's #6, #5, #9, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -146.6291616 -0.146629E+03 0.680E-02 0.63 0.0 T 2 -146.6291285 0.330418E-04 0.692E-02 0.63 1.0 T 3 -146.6291747 -0.461053E-04 0.422E-02 0.62 1.0 T 4 -146.6291801 -0.543057E-05 0.409E-02 0.62 1.0 T 5 -146.6291852 -0.507092E-05 0.612E-03 0.62 1.6 T 6 -146.6291856 -0.395898E-06 0.302E-03 0.62 3.3 T 7 -146.6291856 -0.253637E-07 0.973E-04 0.62 10.3 T 8 -146.6291856 -0.212681E-07 0.734E-04 0.62 13.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.034 sec * total energy : -144.4988617 Eh change -0.2829409E-03 Eh gradient norm : 0.0056044 Eh/α predicted -0.2446900E-03 ( -13.52%) displ. norm : 0.5353160 α lambda -0.2828240E-03 maximum displ.: 0.2992159 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -146.6261891 -0.146626E+03 0.651E-02 0.63 0.0 T 2 -146.6261644 0.247486E-04 0.662E-02 0.62 1.0 T 3 -146.6262029 -0.385885E-04 0.402E-02 0.62 1.0 T 4 -146.6262069 -0.398339E-05 0.385E-02 0.62 1.0 T 5 -146.6262117 -0.473774E-05 0.600E-03 0.62 1.7 T 6 -146.6262122 -0.522406E-06 0.334E-03 0.62 3.0 T 7 -146.6262122 -0.341921E-07 0.985E-04 0.62 10.2 T 8 -146.6262122 -0.163557E-07 0.766E-04 0.62 13.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.034 sec * total energy : -144.4990781 Eh change -0.2164530E-03 Eh gradient norm : 0.0057050 Eh/α predicted -0.1819377E-03 ( -15.95%) displ. norm : 0.4668178 α lambda -0.2710936E-03 maximum displ.: 0.2444835 α in ANC's #5, #6, #2, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -146.6272607 -0.146627E+03 0.615E-02 0.63 0.0 T 2 -146.6272290 0.317300E-04 0.670E-02 0.62 1.0 T 3 -146.6272754 -0.463793E-04 0.396E-02 0.62 1.0 T 4 -146.6272774 -0.203180E-05 0.334E-02 0.62 1.0 T 5 -146.6272826 -0.514927E-05 0.624E-03 0.62 1.6 T 6 -146.6272829 -0.359435E-06 0.314E-03 0.62 3.2 T 7 -146.6272830 -0.423512E-07 0.816E-04 0.62 12.3 T 8 -146.6272830 -0.125663E-07 0.655E-04 0.62 15.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.035 sec * total energy : -144.4992823 Eh change -0.2041146E-03 Eh gradient norm : 0.0060928 Eh/α predicted -0.1650865E-03 ( -19.12%) displ. norm : 0.4606256 α lambda -0.2827025E-03 maximum displ.: 0.2689277 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -146.6267973 -0.146627E+03 0.625E-02 0.63 0.0 T 2 -146.6267821 0.151851E-04 0.593E-02 0.62 1.0 T 3 -146.6268034 -0.212938E-04 0.404E-02 0.62 1.0 T 4 -146.6268083 -0.490635E-05 0.348E-02 0.62 1.0 T 5 -146.6268128 -0.442396E-05 0.515E-03 0.62 2.0 T 6 -146.6268131 -0.343742E-06 0.304E-03 0.62 3.3 T 7 -146.6268131 -0.284681E-07 0.867E-04 0.62 11.6 T 8 -146.6268131 -0.118879E-07 0.659E-04 0.62 15.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.034 sec * total energy : -144.4994967 Eh change -0.2144007E-03 Eh gradient norm : 0.0058922 Eh/α predicted -0.1713474E-03 ( -20.08%) displ. norm : 0.4532718 α lambda -0.2997409E-03 maximum displ.: 0.2588804 α in ANC's #5, #6, #1, ... * RMSD in coord.: 1.1827532 α energy gain -0.1176506E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0062715327924143E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010187 0.010259 0.010405 0.010532 0.010572 0.010616 0.010822 0.010910 0.011057 0.011278 0.011386 Highest eigenvalues 2.116216 2.156985 2.161376 2.244105 2.245579 2.250205 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -146.6275900 -0.146628E+03 0.646E-02 0.63 0.0 T 2 -146.6275847 0.529184E-05 0.509E-02 0.62 1.0 T 3 -146.6275855 -0.822012E-06 0.455E-02 0.62 1.0 T 4 -146.6275955 -0.992623E-05 0.307E-02 0.62 1.0 T 5 -146.6275997 -0.423122E-05 0.352E-03 0.62 2.9 T 6 -146.6275999 -0.214846E-06 0.250E-03 0.62 4.0 T 7 -146.6275999 -0.186259E-07 0.991E-04 0.62 10.1 T 8 -146.6275999 -0.645525E-08 0.511E-04 0.62 19.7 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.035 sec * total energy : -144.4997241 Eh change -0.2274002E-03 Eh gradient norm : 0.0062406 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0823503 α lambda -0.1606172E-03 maximum displ.: 0.0288388 α in ANC's #10, #16, #11, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -146.6295224 -0.146630E+03 0.209E-02 0.62 0.0 T 2 -146.6295182 0.422184E-05 0.324E-02 0.62 1.0 T 3 -146.6295246 -0.641082E-05 0.102E-02 0.62 1.0 T 4 -146.6295225 0.209164E-05 0.873E-03 0.62 1.2 T 5 -146.6295247 -0.219960E-05 0.214E-03 0.62 4.7 T 6 -146.6295247 -0.349318E-07 0.130E-03 0.62 7.7 T 7 -146.6295248 -0.102041E-07 0.581E-04 0.62 17.3 T 8 -146.6295248 -0.498727E-08 0.248E-04 0.62 40.5 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.034 sec * total energy : -144.4998539 Eh change -0.1298659E-03 Eh gradient norm : 0.0033426 Eh/α predicted -0.8143666E-04 ( -37.29%) displ. norm : 0.2436295 α lambda -0.2846596E-03 maximum displ.: 0.0910548 α in ANC's #10, #16, #11, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -146.6317527 -0.146632E+03 0.477E-02 0.62 0.0 T 2 -146.6317179 0.347493E-04 0.762E-02 0.61 1.0 T 3 -146.6317684 -0.504490E-04 0.226E-02 0.62 1.0 T 4 -146.6317493 0.190514E-04 0.234E-02 0.62 1.0 T 5 -146.6317688 -0.194443E-04 0.702E-03 0.62 1.4 T 6 -146.6317692 -0.382530E-06 0.257E-03 0.62 3.9 T 7 -146.6317692 -0.420300E-07 0.775E-04 0.62 13.0 T 8 -146.6317692 -0.881982E-08 0.570E-04 0.62 17.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.034 sec * total energy : -144.5000293 Eh change -0.1754043E-03 Eh gradient norm : 0.0040716 Eh/α predicted -0.1507820E-03 ( -14.04%) displ. norm : 0.2741711 α lambda -0.2203335E-03 maximum displ.: 0.1038550 α in ANC's #10, #5, #11, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -146.6315964 -0.146632E+03 0.511E-02 0.62 0.0 T 2 -146.6315888 0.756320E-05 0.655E-02 0.62 1.0 T 3 -146.6316049 -0.160437E-04 0.287E-02 0.62 1.0 T 4 -146.6316032 0.170781E-05 0.180E-02 0.62 1.0 T 5 -146.6316063 -0.318124E-05 0.569E-03 0.62 1.8 T 6 -146.6316065 -0.140407E-06 0.227E-03 0.62 4.4 T 7 -146.6316065 -0.616945E-07 0.134E-03 0.62 7.5 T 8 -146.6316065 -0.862156E-08 0.472E-04 0.62 21.3 T 9 -146.6316065 -0.238273E-08 0.305E-04 0.62 33.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.034 sec * total energy : -144.5000997 Eh change -0.7034198E-04 Eh gradient norm : 0.0081784 Eh/α predicted -0.1184920E-03 ( 68.45%) displ. norm : 0.1843371 α lambda -0.2056636E-03 maximum displ.: 0.0731872 α in ANC's #5, #16, #10, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -146.6306211 -0.146631E+03 0.323E-02 0.62 0.0 T 2 -146.6306135 0.765106E-05 0.369E-02 0.61 1.0 T 3 -146.6306243 -0.107689E-04 0.191E-02 0.62 1.0 T 4 -146.6306234 0.857529E-06 0.139E-02 0.62 1.0 T 5 -146.6306255 -0.211354E-05 0.277E-03 0.62 3.6 T 6 -146.6306256 -0.122994E-06 0.120E-03 0.62 8.4 T 7 -146.6306256 -0.101430E-07 0.759E-04 0.62 13.2 T 8 -146.6306256 -0.619514E-08 0.303E-04 0.62 33.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.035 sec * total energy : -144.5002598 Eh change -0.1600946E-03 Eh gradient norm : 0.0058070 Eh/α predicted -0.1063327E-03 ( -33.58%) displ. norm : 0.3516532 α lambda -0.2843126E-03 maximum displ.: 0.1474949 α in ANC's #5, #16, #10, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -146.6288588 -0.146629E+03 0.567E-02 0.61 0.0 T 2 -146.6288541 0.467215E-05 0.506E-02 0.61 1.0 T 3 -146.6288587 -0.456165E-05 0.386E-02 0.61 1.0 T 4 -146.6288624 -0.375022E-05 0.129E-02 0.61 1.0 T 5 -146.6288638 -0.144375E-05 0.288E-03 0.61 3.5 T 6 -146.6288639 -0.899236E-07 0.172E-03 0.61 5.8 T 7 -146.6288639 -0.182803E-08 0.107E-03 0.61 9.4 T 8 -146.6288639 -0.847800E-08 0.422E-04 0.61 23.8 T 9 -146.6288640 -0.347185E-08 0.230E-04 0.61 43.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.034 sec * total energy : -144.5004740 Eh change -0.2142236E-03 Eh gradient norm : 0.0041383 Eh/α predicted -0.1597369E-03 ( -25.43%) displ. norm : 0.4476394 α lambda -0.2479463E-03 maximum displ.: 0.1936871 α in ANC's #5, #16, #7, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -146.6264725 -0.146626E+03 0.695E-02 0.60 0.0 T 2 -146.6264691 0.338881E-05 0.588E-02 0.60 1.0 T 3 -146.6264725 -0.338617E-05 0.483E-02 0.60 1.0 T 4 -146.6264757 -0.324841E-05 0.240E-02 0.60 1.0 T 5 -146.6264786 -0.287274E-05 0.329E-03 0.60 3.1 T 6 -146.6264787 -0.148855E-06 0.188E-03 0.60 5.4 T 7 -146.6264787 -0.634515E-09 0.102E-03 0.60 9.9 T 8 -146.6264788 -0.890202E-08 0.372E-04 0.60 27.0 T 9 -146.6264788 -0.544938E-08 0.136E-04 0.60 73.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.034 sec * total energy : -144.5006739 Eh change -0.1998820E-03 Eh gradient norm : 0.0054962 Eh/α predicted -0.1488169E-03 ( -25.55%) displ. norm : 0.4801801 α lambda -0.2730930E-03 maximum displ.: 0.2184636 α in ANC's #5, #7, #16, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -146.6256739 -0.146626E+03 0.755E-02 0.60 0.0 T 2 -146.6256605 0.133170E-04 0.704E-02 0.59 1.0 T 3 -146.6256745 -0.139078E-04 0.526E-02 0.59 1.0 T 4 -146.6256793 -0.487359E-05 0.360E-02 0.59 1.0 T 5 -146.6256848 -0.545875E-05 0.480E-03 0.59 2.1 T 6 -146.6256850 -0.245747E-06 0.215E-03 0.59 4.7 T 7 -146.6256850 -0.116311E-07 0.910E-04 0.59 11.0 T 8 -146.6256851 -0.755051E-08 0.464E-04 0.59 21.7 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.034 sec * total energy : -144.5009017 Eh change -0.2278072E-03 Eh gradient norm : 0.0064132 Eh/α predicted -0.1680317E-03 ( -26.24%) displ. norm : 0.5312915 α lambda -0.3230429E-03 maximum displ.: 0.2539690 α in ANC's #5, #7, #9, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -146.6262724 -0.146626E+03 0.850E-02 0.59 0.0 T 2 -146.6262426 0.298622E-04 0.864E-02 0.59 1.0 T 3 -146.6262796 -0.370343E-04 0.549E-02 0.58 1.0 T 4 -146.6262836 -0.400911E-05 0.424E-02 0.59 1.0 T 5 -146.6262916 -0.796392E-05 0.623E-03 0.59 1.6 T 6 -146.6262920 -0.404095E-06 0.271E-03 0.59 3.7 T 7 -146.6262920 -0.230775E-07 0.105E-03 0.59 9.5 T 8 -146.6262920 -0.132614E-07 0.641E-04 0.59 15.7 T 9 -146.6262920 -0.848985E-08 0.316E-04 0.59 31.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.034 sec * total energy : -144.5011755 Eh change -0.2737814E-03 Eh gradient norm : 0.0059854 Eh/α predicted -0.2071177E-03 ( -24.35%) displ. norm : 0.6021272 α lambda -0.3550284E-03 maximum displ.: 0.3009271 α in ANC's #5, #7, #9, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -146.6271342 -0.146627E+03 0.959E-02 0.58 0.0 T 2 -146.6270997 0.345271E-04 0.933E-02 0.58 1.0 T 3 -146.6271400 -0.403394E-04 0.625E-02 0.58 1.0 T 4 -146.6271483 -0.825494E-05 0.467E-02 0.58 1.0 T 5 -146.6271579 -0.965782E-05 0.642E-03 0.58 1.6 T 6 -146.6271584 -0.489299E-06 0.326E-03 0.58 3.1 T 7 -146.6271584 -0.211408E-07 0.139E-03 0.58 7.2 T 8 -146.6271585 -0.248306E-07 0.758E-04 0.58 13.3 T 9 -146.6271585 -0.937544E-08 0.351E-04 0.58 28.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.034 sec * total energy : -144.5014824 Eh change -0.3069127E-03 Eh gradient norm : 0.0048925 Eh/α predicted -0.2418762E-03 ( -21.19%) displ. norm : 0.6411030 α lambda -0.3727506E-03 maximum displ.: 0.3376220 α in ANC's #5, #7, #9, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -146.6290969 -0.146629E+03 0.101E-01 0.58 0.0 T 2 -146.6290638 0.330859E-04 0.959E-02 0.57 1.0 T 3 -146.6291024 -0.385575E-04 0.659E-02 0.57 1.0 T 4 -146.6291113 -0.897837E-05 0.497E-02 0.57 1.0 T 5 -146.6291225 -0.111852E-04 0.656E-03 0.57 1.5 T 6 -146.6291231 -0.589273E-06 0.342E-03 0.57 2.9 T 7 -146.6291231 -0.123026E-07 0.170E-03 0.57 5.9 T 8 -146.6291232 -0.343732E-07 0.835E-04 0.57 12.0 T 9 -146.6291232 -0.928981E-08 0.388E-04 0.57 25.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.035 sec * total energy : -144.5018071 Eh change -0.3247707E-03 Eh gradient norm : 0.0039924 Eh/α predicted -0.2629782E-03 ( -19.03%) displ. norm : 0.7074441 α lambda -0.3753334E-03 maximum displ.: 0.3790030 α in ANC's #5, #7, #9, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -146.6271755 -0.146627E+03 0.111E-01 0.57 0.0 T 2 -146.6271625 0.129808E-04 0.938E-02 0.57 1.0 T 3 -146.6271776 -0.151367E-04 0.741E-02 0.57 1.0 T 4 -146.6271868 -0.914377E-05 0.390E-02 0.57 1.0 T 5 -146.6271966 -0.979081E-05 0.538E-03 0.57 1.9 T 6 -146.6271971 -0.520983E-06 0.232E-03 0.57 4.3 T 7 -146.6271971 -0.100748E-07 0.229E-03 0.57 4.4 T 8 -146.6271971 -0.190296E-07 0.836E-04 0.57 12.0 T 9 -146.6271971 -0.169695E-07 0.409E-04 0.57 24.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.034 sec * total energy : -144.5021399 Eh change -0.3327811E-03 Eh gradient norm : 0.0052656 Eh/α predicted -0.2815899E-03 ( -15.38%) displ. norm : 0.6869466 α lambda -0.5014302E-03 maximum displ.: 0.3945805 α in ANC's #5, #7, #1, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -146.6372781 -0.146637E+03 0.103E-01 0.57 0.0 T 2 -146.6372640 0.141438E-04 0.903E-02 0.57 1.0 T 3 -146.6372889 -0.248926E-04 0.644E-02 0.57 1.0 T 4 -146.6372927 -0.379231E-05 0.445E-02 0.57 1.0 T 5 -146.6373043 -0.116434E-04 0.639E-03 0.57 1.6 T 6 -146.6373051 -0.822022E-06 0.316E-03 0.57 3.2 T 7 -146.6373051 0.232902E-08 0.230E-03 0.57 4.4 T 8 -146.6373052 -0.337343E-07 0.935E-04 0.57 10.7 T 9 -146.6373052 -0.172851E-07 0.481E-04 0.57 20.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.034 sec * total energy : -144.5024554 Eh change -0.3155263E-03 Eh gradient norm : 0.0071420 Eh/α predicted -0.3690385E-03 ( 16.96%) displ. norm : 0.7695414 α lambda -0.4715425E-03 maximum displ.: 0.4200838 α in ANC's #5, #7, #1, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -146.6269940 -0.146627E+03 0.123E-01 0.56 0.0 T 2 -146.6269852 0.880530E-05 0.106E-01 0.56 1.0 T 3 -146.6269995 -0.142456E-04 0.853E-02 0.56 1.0 T 4 -146.6270044 -0.489917E-05 0.379E-02 0.57 1.0 T 5 -146.6270154 -0.110435E-04 0.104E-02 0.56 1.0 T 6 -146.6270162 -0.778064E-06 0.381E-03 0.56 2.6 T 7 -146.6270162 0.160537E-07 0.239E-03 0.56 4.2 T 8 -146.6270162 -0.577768E-07 0.863E-04 0.56 11.6 T 9 -146.6270163 -0.197315E-07 0.269E-04 0.56 37.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.034 sec * total energy : -144.5027906 Eh change -0.3351945E-03 Eh gradient norm : 0.0074338 Eh/α predicted -0.3753958E-03 ( 11.99%) displ. norm : 0.5076539 α lambda -0.2504682E-03 maximum displ.: 0.2946301 α in ANC's #5, #7, #1, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -146.6250345 -0.146625E+03 0.780E-02 0.57 0.0 T 2 -146.6250263 0.818693E-05 0.712E-02 0.56 1.0 T 3 -146.6250377 -0.113763E-04 0.525E-02 0.57 1.0 T 4 -146.6250396 -0.186776E-05 0.304E-02 0.57 1.0 T 5 -146.6250453 -0.573719E-05 0.752E-03 0.57 1.3 T 6 -146.6250458 -0.489245E-06 0.256E-03 0.57 3.9 T 7 -146.6250458 -0.558566E-08 0.141E-03 0.57 7.2 T 8 -146.6250458 -0.211535E-07 0.586E-04 0.57 17.2 T 9 -146.6250458 -0.994757E-08 0.279E-04 0.57 36.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.034 sec * total energy : -144.5029947 Eh change -0.2040618E-03 Eh gradient norm : 0.0072782 Eh/α predicted -0.1575107E-03 ( -22.81%) displ. norm : 0.4459861 α lambda -0.4105539E-03 maximum displ.: 0.2581727 α in ANC's #5, #1, #7, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -146.6311727 -0.146631E+03 0.699E-02 0.58 0.0 T 2 -146.6311118 0.609694E-04 0.871E-02 0.56 1.0 T 3 -146.6312003 -0.885760E-04 0.410E-02 0.57 1.0 T 4 -146.6311873 0.129995E-04 0.361E-02 0.58 1.0 T 5 -146.6312044 -0.170434E-04 0.929E-03 0.58 1.1 T 6 -146.6312055 -0.107933E-05 0.383E-03 0.57 2.6 T 7 -146.6312056 -0.952687E-07 0.108E-03 0.57 9.3 T 8 -146.6312056 -0.149976E-07 0.629E-04 0.57 16.0 T 9 -146.6312056 -0.462779E-08 0.530E-04 0.57 19.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.034 sec * total energy : -144.5032619 Eh change -0.2672006E-03 Eh gradient norm : 0.0046736 Eh/α predicted -0.2461079E-03 ( -7.89%) displ. norm : 0.5834087 α lambda -0.2395717E-03 maximum displ.: 0.3422543 α in ANC's #5, #1, #7, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -146.6292843 -0.146629E+03 0.889E-02 0.58 0.0 T 2 -146.6292792 0.509937E-05 0.778E-02 0.57 1.0 T 3 -146.6292892 -0.100123E-04 0.600E-02 0.58 1.0 T 4 -146.6292915 -0.228112E-05 0.265E-02 0.58 1.0 T 5 -146.6292980 -0.651986E-05 0.667E-03 0.58 1.5 T 6 -146.6292984 -0.400328E-06 0.290E-03 0.58 3.5 T 7 -146.6292984 -0.214837E-08 0.239E-03 0.58 4.2 T 8 -146.6292984 -0.242607E-07 0.656E-04 0.58 15.3 T 9 -146.6292984 -0.222065E-07 0.254E-04 0.58 39.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.034 sec * total energy : -144.5034447 Eh change -0.1828426E-03 Eh gradient norm : 0.0050692 Eh/α predicted -0.1605613E-03 ( -12.19%) displ. norm : 0.4533033 α lambda -0.2283736E-03 maximum displ.: 0.2494198 α in ANC's #5, #1, #7, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -146.6312514 -0.146631E+03 0.678E-02 0.58 0.0 T 2 -146.6312484 0.301300E-05 0.634E-02 0.58 1.0 T 3 -146.6312563 -0.788269E-05 0.454E-02 0.58 1.0 T 4 -146.6312563 0.153527E-07 0.199E-02 0.58 1.0 T 5 -146.6312608 -0.450797E-05 0.543E-03 0.58 1.8 T 6 -146.6312611 -0.291856E-06 0.251E-03 0.58 4.0 T 7 -146.6312611 -0.163694E-07 0.166E-03 0.58 6.1 T 8 -146.6312611 -0.648132E-08 0.526E-04 0.58 19.1 T 9 -146.6312611 -0.144659E-07 0.217E-04 0.58 46.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.034 sec * total energy : -144.5036335 Eh change -0.1887873E-03 Eh gradient norm : 0.0046817 Eh/α predicted -0.1376634E-03 ( -27.08%) displ. norm : 0.5116621 α lambda -0.3262483E-03 maximum displ.: 0.2639137 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -146.6353610 -0.146635E+03 0.745E-02 0.58 0.0 T 2 -146.6353549 0.610915E-05 0.824E-02 0.58 1.0 T 3 -146.6353709 -0.160400E-04 0.452E-02 0.58 1.0 T 4 -146.6353678 0.313082E-05 0.238E-02 0.58 1.0 T 5 -146.6353744 -0.663024E-05 0.631E-03 0.58 1.6 T 6 -146.6353749 -0.462825E-06 0.258E-03 0.58 3.9 T 7 -146.6353749 -0.166258E-07 0.194E-03 0.58 5.2 T 8 -146.6353749 -0.734940E-08 0.620E-04 0.58 16.2 T 9 -146.6353749 -0.122895E-07 0.185E-04 0.58 54.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.034 sec * total energy : -144.5038903 Eh change -0.2567284E-03 Eh gradient norm : 0.0051638 Eh/α predicted -0.2058348E-03 ( -19.82%) displ. norm : 0.5987227 α lambda -0.3803271E-03 maximum displ.: 0.2991948 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -146.6356532 -0.146636E+03 0.853E-02 0.58 0.0 T 2 -146.6356461 0.715874E-05 0.915E-02 0.59 1.0 T 3 -146.6356665 -0.203926E-04 0.534E-02 0.59 1.0 T 4 -146.6356647 0.179633E-05 0.222E-02 0.59 1.0 T 5 -146.6356715 -0.686997E-05 0.800E-03 0.59 1.3 T 6 -146.6356724 -0.841760E-06 0.306E-03 0.59 3.3 T 7 -146.6356724 -0.173698E-07 0.202E-03 0.59 5.0 T 8 -146.6356724 -0.201409E-07 0.847E-04 0.59 11.9 T 9 -146.6356724 -0.934088E-08 0.374E-04 0.59 26.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.034 sec * total energy : -144.5041660 Eh change -0.2757189E-03 Eh gradient norm : 0.0069885 Eh/α predicted -0.2583329E-03 ( -6.31%) displ. norm : 0.5997538 α lambda -0.3471773E-03 maximum displ.: 0.3005653 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -146.6336617 -0.146634E+03 0.837E-02 0.58 0.0 T 2 -146.6336448 0.168558E-04 0.100E-01 0.59 1.0 T 3 -146.6336770 -0.322485E-04 0.475E-02 0.59 1.0 T 4 -146.6336728 0.422177E-05 0.284E-02 0.59 1.0 T 5 -146.6336805 -0.763234E-05 0.686E-03 0.59 1.5 T 6 -146.6336816 -0.118097E-05 0.309E-03 0.59 3.3 T 7 -146.6336817 -0.234042E-07 0.191E-03 0.59 5.3 T 8 -146.6336817 -0.104722E-07 0.862E-04 0.59 11.7 T 9 -146.6336817 -0.583663E-08 0.415E-04 0.59 24.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.034 sec * total energy : -144.5044368 Eh change -0.2708418E-03 Eh gradient norm : 0.0068436 Eh/α predicted -0.2360347E-03 ( -12.85%) displ. norm : 0.5618344 α lambda -0.3623592E-03 maximum displ.: 0.2793419 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -146.6347874 -0.146635E+03 0.743E-02 0.59 0.0 T 2 -146.6347674 0.200349E-04 0.969E-02 0.60 1.0 T 3 -146.6348032 -0.358374E-04 0.389E-02 0.59 1.0 T 4 -146.6347976 0.564760E-05 0.293E-02 0.59 1.0 T 5 -146.6348048 -0.725514E-05 0.617E-03 0.59 1.6 T 6 -146.6348061 -0.129359E-05 0.248E-03 0.59 4.0 T 7 -146.6348061 -0.126168E-07 0.180E-03 0.59 5.6 T 8 -146.6348062 -0.154232E-07 0.762E-04 0.59 13.2 T 9 -146.6348062 -0.393456E-08 0.398E-04 0.59 25.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.034 sec * total energy : -144.5047059 Eh change -0.2691016E-03 Eh gradient norm : 0.0064660 Eh/α predicted -0.2383717E-03 ( -11.42%) displ. norm : 0.6119103 α lambda -0.3342808E-03 maximum displ.: 0.3125875 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -146.6312226 -0.146631E+03 0.827E-02 0.59 0.0 T 2 -146.6312112 0.114042E-04 0.963E-02 0.59 1.0 T 3 -146.6312368 -0.255900E-04 0.446E-02 0.59 1.0 T 4 -146.6312336 0.317344E-05 0.181E-02 0.59 1.0 T 5 -146.6312392 -0.559401E-05 0.731E-03 0.59 1.4 T 6 -146.6312397 -0.497131E-06 0.210E-03 0.59 4.8 T 7 -146.6312397 0.409821E-08 0.210E-03 0.59 4.8 T 8 -146.6312397 -0.251349E-07 0.647E-04 0.59 15.5 T 9 -146.6312397 -0.443021E-08 0.414E-04 0.59 24.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.034 sec * total energy : -144.5049773 Eh change -0.2713326E-03 Eh gradient norm : 0.0064526 Eh/α predicted -0.2297282E-03 ( -15.33%) displ. norm : 0.5648161 α lambda -0.5000384E-03 maximum displ.: 0.3243782 α in ANC's #3, #1, #11, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -146.6421819 -0.146642E+03 0.768E-02 0.60 0.0 T 2 -146.6421728 0.918629E-05 0.967E-02 0.60 1.0 T 3 -146.6421991 -0.263803E-04 0.374E-02 0.60 1.0 T 4 -146.6421974 0.177362E-05 0.180E-02 0.60 1.0 T 5 -146.6422010 -0.359335E-05 0.939E-03 0.60 1.1 T 6 -146.6422015 -0.537048E-06 0.269E-03 0.60 3.7 T 7 -146.6422016 -0.732782E-07 0.160E-03 0.60 6.3 T 8 -146.6422016 -0.601193E-08 0.810E-04 0.60 12.4 T 9 -146.6422016 -0.664076E-08 0.290E-04 0.60 34.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.035 sec * total energy : -144.5050671 Eh change -0.8987630E-04 Eh gradient norm : 0.0139585 Eh/α predicted -0.3297818E-03 ( 266.93%) displ. norm : 0.4662616 α lambda -0.6192873E-03 maximum displ.: 0.2180020 α in ANC's #5, #1, #7, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -146.6329096 -0.146633E+03 0.708E-02 0.60 0.0 T 2 -146.6329066 0.305595E-05 0.603E-02 0.60 1.0 T 3 -146.6329112 -0.458684E-05 0.536E-02 0.60 1.0 T 4 -146.6329147 -0.357589E-05 0.206E-02 0.60 1.0 T 5 -146.6329199 -0.518991E-05 0.622E-03 0.60 1.6 T 6 -146.6329203 -0.372002E-06 0.210E-03 0.60 4.8 T 7 -146.6329203 -0.118288E-07 0.174E-03 0.60 5.8 T 8 -146.6329203 -0.129332E-07 0.699E-04 0.60 14.4 T 9 -146.6329203 -0.116556E-07 0.332E-04 0.60 30.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.034 sec * total energy : -144.5054347 Eh change -0.3675892E-03 Eh gradient norm : 0.0089276 Eh/α predicted -0.3769656E-03 ( 2.55%) displ. norm : 0.4651629 α lambda -0.2943347E-03 maximum displ.: 0.2414831 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -146.6288849 -0.146629E+03 0.587E-02 0.59 0.0 T 2 -146.6288885 -0.356695E-05 0.468E-02 0.60 1.0 T 3 -146.6288901 -0.163174E-05 0.462E-02 0.60 1.0 T 4 -146.6288928 -0.270621E-05 0.107E-02 0.60 1.0 T 5 -146.6288967 -0.385533E-05 0.619E-03 0.60 1.6 T 6 -146.6288970 -0.384782E-06 0.246E-03 0.60 4.1 T 7 -146.6288971 -0.211622E-07 0.185E-03 0.60 5.4 T 8 -146.6288971 -0.140974E-07 0.496E-04 0.60 20.3 T 9 -146.6288971 -0.408320E-08 0.224E-04 0.60 44.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.034 sec * total energy : -144.5056357 Eh change -0.2009800E-03 Eh gradient norm : 0.0092307 Eh/α predicted -0.1790133E-03 ( -10.93%) displ. norm : 0.3956621 α lambda -0.4127600E-03 maximum displ.: 0.2150349 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -146.6312772 -0.146631E+03 0.538E-02 0.60 0.0 T 2 -146.6312683 0.892823E-05 0.415E-02 0.60 1.0 T 3 -146.6312727 -0.442852E-05 0.366E-02 0.61 1.0 T 4 -146.6312883 -0.156092E-04 0.300E-02 0.61 1.0 T 5 -146.6312915 -0.317976E-05 0.677E-03 0.61 1.5 T 6 -146.6312925 -0.979678E-06 0.205E-03 0.61 4.9 T 7 -146.6312925 -0.302272E-07 0.138E-03 0.61 7.3 T 8 -146.6312925 -0.637740E-07 0.742E-04 0.61 13.5 T 9 -146.6312926 -0.680748E-08 0.427E-04 0.61 23.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.035 sec * total energy : -144.5059254 Eh change -0.2896716E-03 Eh gradient norm : 0.0087266 Eh/α predicted -0.2386914E-03 ( -17.60%) displ. norm : 0.5307062 α lambda -0.5133737E-03 maximum displ.: 0.3081862 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -146.6389925 -0.146639E+03 0.702E-02 0.62 0.0 T 2 -146.6389804 0.121162E-04 0.556E-02 0.62 1.0 T 3 -146.6389833 -0.296835E-05 0.521E-02 0.62 1.0 T 4 -146.6390085 -0.251437E-04 0.338E-02 0.62 1.0 T 5 -146.6390129 -0.447310E-05 0.857E-03 0.62 1.2 T 6 -146.6390135 -0.568309E-06 0.335E-03 0.62 3.0 T 7 -146.6390136 -0.939570E-07 0.145E-03 0.62 6.9 T 8 -146.6390136 -0.859848E-08 0.101E-03 0.62 10.0 T 9 -146.6390136 -0.105044E-07 0.515E-04 0.62 19.5 T 10 -146.6390136 -0.193836E-08 0.140E-04 0.62 71.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.034 sec * total energy : -144.5061861 Eh change -0.2607455E-03 Eh gradient norm : 0.0108987 Eh/α predicted -0.3289856E-03 ( 26.17%) displ. norm : 0.5291033 α lambda -0.4685995E-03 maximum displ.: 0.2843066 α in ANC's #3, #1, #6, ... * RMSD in coord.: 1.1627428 α energy gain -0.6689465E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0023117294797341E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010153 0.010219 0.010329 0.010525 0.010601 0.010639 0.010768 0.010874 0.010975 0.011087 0.011428 Highest eigenvalues 2.139740 2.153950 2.158771 2.246416 2.246830 2.251199 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -146.6359766 -0.146636E+03 0.671E-02 0.63 0.0 T 2 -146.6359760 0.598894E-06 0.629E-02 0.63 1.0 T 3 -146.6359829 -0.692921E-05 0.444E-02 0.63 1.0 T 4 -146.6359839 -0.923416E-06 0.797E-03 0.63 1.3 T 5 -146.6359868 -0.294192E-05 0.565E-03 0.63 1.8 T 6 -146.6359870 -0.190847E-06 0.165E-03 0.63 6.1 T 7 -146.6359870 -0.107832E-08 0.123E-03 0.63 8.2 T 8 -146.6359870 -0.111459E-07 0.528E-04 0.63 19.0 T 9 -146.6359870 -0.383238E-08 0.261E-04 0.63 38.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.034 sec * total energy : -144.5065187 Eh change -0.3325592E-03 Eh gradient norm : 0.0077379 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0886596 α lambda -0.2201337E-03 maximum displ.: 0.0347430 α in ANC's #21, #23, #6, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -146.6372794 -0.146637E+03 0.278E-02 0.63 0.0 T 2 -146.6372761 0.327963E-05 0.306E-02 0.63 1.0 T 3 -146.6372811 -0.499767E-05 0.157E-02 0.63 1.0 T 4 -146.6372814 -0.275436E-06 0.114E-02 0.63 1.0 T 5 -146.6372820 -0.599124E-06 0.201E-03 0.63 5.0 T 6 -146.6372820 -0.412772E-07 0.130E-03 0.63 7.7 T 7 -146.6372820 -0.114192E-07 0.504E-04 0.63 19.9 T 8 -146.6372820 -0.312767E-08 0.399E-04 0.63 25.2 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.034 sec * total energy : -144.5066855 Eh change -0.1667856E-03 Eh gradient norm : 0.0038648 Eh/α predicted -0.1119685E-03 ( -32.87%) displ. norm : 0.2632228 α lambda -0.4111743E-03 maximum displ.: 0.1192879 α in ANC's #21, #23, #6, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -146.6386821 -0.146639E+03 0.598E-02 0.63 0.0 T 2 -146.6386762 0.589371E-05 0.458E-02 0.63 1.0 T 3 -146.6386644 0.118314E-04 0.594E-02 0.62 1.0 T 4 -146.6386824 -0.180636E-04 0.190E-02 0.63 1.0 T 5 -146.6386920 -0.958923E-05 0.426E-03 0.63 2.4 T 6 -146.6386923 -0.297459E-06 0.278E-03 0.63 3.6 T 7 -146.6386923 -0.359967E-07 0.156E-03 0.63 6.4 T 8 -146.6386924 -0.310750E-07 0.797E-04 0.63 12.6 T 9 -146.6386924 -0.125266E-07 0.280E-04 0.63 35.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.035 sec * total energy : -144.5068296 Eh change -0.1441773E-03 Eh gradient norm : 0.0094555 Eh/α predicted -0.2198607E-03 ( 52.49%) displ. norm : 0.2125768 α lambda -0.3592450E-03 maximum displ.: 0.0915263 α in ANC's #21, #23, #6, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -146.6381118 -0.146638E+03 0.467E-02 0.62 0.0 T 2 -146.6381044 0.742917E-05 0.536E-02 0.62 1.0 T 3 -146.6381196 -0.152421E-04 0.238E-02 0.62 1.0 T 4 -146.6381191 0.499398E-06 0.187E-02 0.62 1.0 T 5 -146.6381214 -0.228498E-05 0.348E-03 0.62 2.9 T 6 -146.6381216 -0.198408E-06 0.217E-03 0.62 4.6 T 7 -146.6381216 -0.241114E-07 0.987E-04 0.62 10.2 T 8 -146.6381216 -0.941924E-08 0.410E-04 0.62 24.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.035 sec * total energy : -144.5070706 Eh change -0.2409410E-03 Eh gradient norm : 0.0090743 Eh/α predicted -0.1877401E-03 ( -22.08%) displ. norm : 0.3047533 α lambda -0.3621774E-03 maximum displ.: 0.1306916 α in ANC's #21, #23, #6, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -146.6369934 -0.146637E+03 0.488E-02 0.62 0.0 T 2 -146.6369925 0.832444E-06 0.440E-02 0.62 1.0 T 3 -146.6369984 -0.585538E-05 0.309E-02 0.62 1.0 T 4 -146.6369976 0.764875E-06 0.208E-02 0.62 1.0 T 5 -146.6370006 -0.292666E-05 0.443E-03 0.62 2.3 T 6 -146.6370009 -0.302543E-06 0.165E-03 0.62 6.1 T 7 -146.6370009 -0.154737E-07 0.967E-04 0.62 10.4 T 8 -146.6370009 -0.821856E-08 0.403E-04 0.62 24.9 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.034 sec * total energy : -144.5073830 Eh change -0.3124601E-03 Eh gradient norm : 0.0081752 Eh/α predicted -0.1979079E-03 ( -36.66%) displ. norm : 0.6250861 α lambda -0.7151376E-03 maximum displ.: 0.2536686 α in ANC's #21, #23, #6, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -146.6334072 -0.146633E+03 0.936E-02 0.62 0.0 T 2 -146.6334092 -0.199920E-05 0.758E-02 0.63 1.0 T 3 -146.6334231 -0.139122E-04 0.600E-02 0.62 1.0 T 4 -146.6334227 0.448717E-06 0.361E-02 0.62 1.0 T 5 -146.6334328 -0.101213E-04 0.810E-03 0.62 1.2 T 6 -146.6334339 -0.108009E-05 0.234E-03 0.63 4.3 T 7 -146.6334339 -0.553560E-07 0.178E-03 0.63 5.6 T 8 -146.6334339 -0.143327E-07 0.632E-04 0.63 15.9 T 9 -146.6334340 -0.379487E-09 0.325E-04 0.63 30.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.034 sec * total energy : -144.5079130 Eh change -0.5299702E-03 Eh gradient norm : 0.0106757 Eh/α predicted -0.4973335E-03 ( -6.16%) displ. norm : 0.4201191 α lambda -0.4930876E-03 maximum displ.: 0.1456255 α in ANC's #6, #21, #25, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -146.6335168 -0.146634E+03 0.607E-02 0.63 0.0 T 2 -146.6335205 -0.376812E-05 0.440E-02 0.64 1.0 T 3 -146.6335233 -0.274254E-05 0.390E-02 0.63 1.0 T 4 -146.6335245 -0.118335E-05 0.135E-02 0.63 1.0 T 5 -146.6335290 -0.450953E-05 0.427E-03 0.63 2.4 T 6 -146.6335291 -0.142835E-06 0.137E-03 0.63 7.3 T 7 -146.6335291 -0.242099E-08 0.167E-03 0.63 6.0 T 8 -146.6335291 -0.144313E-07 0.425E-04 0.63 23.7 T 9 -146.6335291 -0.895056E-09 0.244E-04 0.63 41.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.035 sec * total energy : -144.5082873 Eh change -0.3742906E-03 Eh gradient norm : 0.0117979 Eh/α predicted -0.2900609E-03 ( -22.50%) displ. norm : 0.4559456 α lambda -0.5892848E-03 maximum displ.: 0.1703918 α in ANC's #6, #25, #23, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -146.6351615 -0.146635E+03 0.631E-02 0.64 0.0 T 2 -146.6351640 -0.254714E-05 0.429E-02 0.64 1.0 T 3 -146.6351533 0.106863E-04 0.414E-02 0.64 1.0 T 4 -146.6351699 -0.165248E-04 0.236E-02 0.64 1.0 T 5 -146.6351766 -0.677345E-05 0.699E-03 0.64 1.4 T 6 -146.6351772 -0.595418E-06 0.152E-03 0.64 6.6 T 7 -146.6351772 -0.358321E-08 0.153E-03 0.64 6.6 T 8 -146.6351772 -0.777385E-08 0.559E-04 0.64 18.0 T 9 -146.6351772 -0.295591E-08 0.464E-04 0.64 21.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.034 sec * total energy : -144.5087773 Eh change -0.4899687E-03 Eh gradient norm : 0.0097713 Eh/α predicted -0.3558969E-03 ( -27.36%) displ. norm : 0.4922925 α lambda -0.7390950E-03 maximum displ.: 0.1940423 α in ANC's #6, #25, #34, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -146.6411750 -0.146641E+03 0.706E-02 0.64 0.0 T 2 -146.6411713 0.373102E-05 0.517E-02 0.64 1.0 T 3 -146.6411613 0.999821E-05 0.497E-02 0.65 1.0 T 4 -146.6411957 -0.343635E-04 0.364E-02 0.65 1.0 T 5 -146.6412045 -0.884486E-05 0.106E-02 0.65 1.0 T 6 -146.6412063 -0.174829E-05 0.226E-03 0.65 4.5 T 7 -146.6412063 -0.623626E-08 0.203E-03 0.65 4.9 T 8 -146.6412063 -0.208860E-07 0.885E-04 0.65 11.4 T 9 -146.6412063 -0.101867E-07 0.574E-04 0.65 17.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.033 sec * total energy : -144.5092889 Eh change -0.5115872E-03 Eh gradient norm : 0.0065103 Eh/α predicted -0.4591252E-03 ( -10.25%) displ. norm : 0.8165540 α lambda -0.8202379E-03 maximum displ.: 0.3012962 α in ANC's #6, #25, #23, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -146.6310744 -0.146631E+03 0.124E-01 0.65 0.0 T 2 -146.6310667 0.774477E-05 0.116E-01 0.65 1.0 T 3 -146.6311297 -0.630837E-04 0.791E-02 0.65 1.0 T 4 -146.6311307 -0.964092E-06 0.492E-02 0.65 1.0 T 5 -146.6311521 -0.214214E-04 0.163E-02 0.65 1.0 T 6 -146.6311552 -0.306109E-05 0.427E-03 0.65 2.4 T 7 -146.6311552 -0.639865E-07 0.306E-03 0.65 3.3 T 8 -146.6311553 -0.370988E-07 0.137E-03 0.65 7.3 T 9 -146.6311553 -0.185535E-07 0.104E-03 0.65 9.6 T 10 -146.6311553 -0.189831E-08 0.370E-04 0.65 27.2 T 11 -146.6311553 -0.236915E-08 0.157E-04 0.65 64.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.035 sec * total energy : -144.5094421 Eh change -0.1532651E-03 Eh gradient norm : 0.0182255 Eh/α predicted -0.6835709E-03 ( 346.01%) displ. norm : 0.1237061 α lambda -0.8177470E-03 maximum displ.: 0.0558326 α in ANC's #21, #44, #28, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -146.6384510 -0.146638E+03 0.317E-02 0.64 0.0 T 2 -146.6384537 -0.272118E-05 0.330E-02 0.65 1.0 T 3 -146.6384585 -0.480480E-05 0.198E-02 0.65 1.0 T 4 -146.6384569 0.159599E-05 0.100E-02 0.65 1.0 T 5 -146.6384592 -0.225431E-05 0.447E-03 0.65 2.2 T 6 -146.6384594 -0.238516E-06 0.126E-03 0.65 7.9 T 7 -146.6384594 -0.199741E-07 0.115E-03 0.65 8.7 T 8 -146.6384594 -0.219039E-07 0.606E-04 0.65 16.6 T 9 -146.6384594 -0.313833E-08 0.181E-04 0.65 55.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.034 sec * total energy : -144.5099490 Eh change -0.5069149E-03 Eh gradient norm : 0.0056281 Eh/α predicted -0.4151349E-03 ( -18.11%) displ. norm : 0.4795136 α lambda -0.4153191E-03 maximum displ.: 0.2027814 α in ANC's #6, #1, #25, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -146.6397049 -0.146640E+03 0.698E-02 0.64 0.0 T 2 -146.6397049 0.442790E-07 0.787E-02 0.64 1.0 T 3 -146.6397438 -0.389563E-04 0.408E-02 0.64 1.0 T 4 -146.6397323 0.115185E-04 0.250E-02 0.65 1.0 T 5 -146.6397466 -0.142611E-04 0.136E-02 0.65 1.0 T 6 -146.6397480 -0.147668E-05 0.277E-03 0.64 3.6 T 7 -146.6397481 -0.786426E-07 0.193E-03 0.64 5.2 T 8 -146.6397481 0.180302E-08 0.847E-04 0.64 11.9 T 9 -146.6397481 -0.165143E-07 0.439E-04 0.64 22.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.034 sec * total energy : -144.5102957 Eh change -0.3467076E-03 Eh gradient norm : 0.0044077 Eh/α predicted -0.2554097E-03 ( -26.33%) displ. norm : 0.6539160 α lambda -0.4911697E-03 maximum displ.: 0.2790859 α in ANC's #6, #1, #25, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -146.6399081 -0.146640E+03 0.104E-01 0.64 0.0 T 2 -146.6398806 0.275849E-04 0.148E-01 0.64 1.0 T 3 -146.6399968 -0.116288E-03 0.528E-02 0.64 1.0 T 4 -146.6399716 0.252755E-04 0.385E-02 0.64 1.0 T 5 -146.6400018 -0.302771E-04 0.220E-02 0.64 1.0 T 6 -146.6400059 -0.406146E-05 0.392E-03 0.64 2.6 T 7 -146.6400061 -0.157783E-06 0.288E-03 0.64 3.5 T 8 -146.6400061 0.232154E-08 0.137E-03 0.64 7.3 T 9 -146.6400061 -0.409524E-07 0.683E-04 0.64 14.7 T 10 -146.6400061 -0.957016E-09 0.354E-04 0.64 28.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.034 sec * total energy : -144.5106959 Eh change -0.4001054E-03 Eh gradient norm : 0.0041466 Eh/α predicted -0.3505988E-03 ( -12.37%) displ. norm : 0.6516382 α lambda -0.4272293E-03 maximum displ.: 0.2850094 α in ANC's #6, #1, #15, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -146.6390713 -0.146639E+03 0.111E-01 0.64 0.0 T 2 -146.6390107 0.606470E-04 0.177E-01 0.63 1.0 T 3 -146.6391710 -0.160285E-03 0.518E-02 0.63 1.0 T 4 -146.6391414 0.295683E-04 0.408E-02 0.64 1.0 T 5 -146.6391764 -0.349913E-04 0.226E-02 0.64 1.0 T 6 -146.6391811 -0.474709E-05 0.390E-03 0.63 2.6 T 7 -146.6391813 -0.137111E-06 0.299E-03 0.63 3.4 T 8 -146.6391813 -0.113866E-07 0.125E-03 0.63 8.0 T 9 -146.6391813 -0.403770E-07 0.498E-04 0.63 20.2 T 10 -146.6391813 -0.362479E-08 0.408E-04 0.63 24.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.034 sec * total energy : -144.5109990 Eh change -0.3031128E-03 Eh gradient norm : 0.0065495 Eh/α predicted -0.3043312E-03 ( 0.40%) displ. norm : 0.5142023 α lambda -0.4406685E-03 maximum displ.: 0.2276610 α in ANC's #6, #1, #15, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -146.6437030 -0.146644E+03 0.104E-01 0.63 0.0 T 2 -146.6436011 0.101823E-03 0.195E-01 0.62 1.0 T 3 -146.6437959 -0.194801E-03 0.405E-02 0.62 1.0 T 4 -146.6437661 0.298555E-04 0.325E-02 0.63 1.0 T 5 -146.6438020 -0.359614E-04 0.198E-02 0.62 1.0 T 6 -146.6438052 -0.316576E-05 0.344E-03 0.62 2.9 T 7 -146.6438052 -0.452320E-07 0.282E-03 0.62 3.6 T 8 -146.6438053 -0.578910E-07 0.143E-03 0.62 7.0 T 9 -146.6438053 -0.422253E-07 0.580E-04 0.62 17.3 T 10 -146.6438054 -0.370960E-08 0.398E-04 0.62 25.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.034 sec * total energy : -144.5112412 Eh change -0.2421974E-03 Eh gradient norm : 0.0084863 Eh/α predicted -0.2785946E-03 ( 15.03%) displ. norm : 0.4008617 α lambda -0.2756624E-03 maximum displ.: 0.1855082 α in ANC's #6, #1, #15, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -146.6409167 -0.146641E+03 0.618E-02 0.62 0.0 T 2 -146.6409063 0.104030E-04 0.906E-02 0.61 1.0 T 3 -146.6409462 -0.399035E-04 0.310E-02 0.62 1.0 T 4 -146.6409358 0.104246E-04 0.211E-02 0.62 1.0 T 5 -146.6409482 -0.123855E-04 0.130E-02 0.62 1.0 T 6 -146.6409493 -0.113716E-05 0.215E-03 0.62 4.7 T 7 -146.6409494 -0.366830E-07 0.152E-03 0.62 6.6 T 8 -146.6409494 -0.226638E-08 0.760E-04 0.62 13.2 T 9 -146.6409494 -0.117026E-07 0.347E-04 0.62 29.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.035 sec * total energy : -144.5114436 Eh change -0.2024752E-03 Eh gradient norm : 0.0057200 Eh/α predicted -0.1599812E-03 ( -20.99%) displ. norm : 0.3330739 α lambda -0.3578376E-03 maximum displ.: 0.1608508 α in ANC's #1, #6, #15, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -146.6473794 -0.146647E+03 0.590E-02 0.61 0.0 T 2 -146.6473674 0.119876E-04 0.850E-02 0.61 1.0 T 3 -146.6473933 -0.259557E-04 0.298E-02 0.61 1.0 T 4 -146.6473867 0.659123E-05 0.184E-02 0.61 1.0 T 5 -146.6473947 -0.794346E-05 0.765E-03 0.61 1.3 T 6 -146.6473953 -0.597350E-06 0.153E-03 0.61 6.6 T 7 -146.6473953 -0.800438E-08 0.108E-03 0.61 9.3 T 8 -146.6473953 0.484874E-09 0.715E-04 0.61 14.1 T 9 -146.6473953 -0.925004E-08 0.243E-04 0.61 41.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.035 sec * total energy : -144.5115735 Eh change -0.1298164E-03 Eh gradient norm : 0.0089854 Eh/α predicted -0.1987728E-03 ( 53.12%) displ. norm : 0.3427491 α lambda -0.2992436E-03 maximum displ.: 0.1629229 α in ANC's #6, #1, #15, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -146.6424144 -0.146642E+03 0.488E-02 0.61 0.0 T 2 -146.6424069 0.754265E-05 0.621E-02 0.60 1.0 T 3 -146.6424324 -0.255485E-04 0.272E-02 0.61 1.0 T 4 -146.6424261 0.631343E-05 0.160E-02 0.61 1.0 T 5 -146.6424338 -0.764875E-05 0.933E-03 0.61 1.1 T 6 -146.6424345 -0.727632E-06 0.218E-03 0.61 4.6 T 7 -146.6424345 -0.269886E-07 0.143E-03 0.61 7.0 T 8 -146.6424345 -0.263321E-08 0.664E-04 0.61 15.1 T 9 -146.6424345 -0.852543E-08 0.392E-04 0.61 25.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.034 sec * total energy : -144.5117712 Eh change -0.1977413E-03 Eh gradient norm : 0.0044662 Eh/α predicted -0.1671996E-03 ( -15.45%) displ. norm : 0.2742579 α lambda -0.1625574E-03 maximum displ.: 0.1371626 α in ANC's #1, #6, #15, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -146.6412004 -0.146641E+03 0.385E-02 0.61 0.0 T 2 -146.6411956 0.476565E-05 0.467E-02 0.60 1.0 T 3 -146.6412081 -0.124851E-04 0.223E-02 0.60 1.0 T 4 -146.6412047 0.344343E-05 0.111E-02 0.61 1.0 T 5 -146.6412090 -0.436722E-05 0.569E-03 0.61 1.8 T 6 -146.6412094 -0.385962E-06 0.154E-03 0.61 6.5 T 7 -146.6412094 -0.173555E-07 0.104E-03 0.60 9.6 T 8 -146.6412094 0.138445E-08 0.472E-04 0.60 21.3 T 9 -146.6412094 -0.541596E-08 0.246E-04 0.60 40.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.034 sec * total energy : -144.5119020 Eh change -0.1308271E-03 Eh gradient norm : 0.0039572 Eh/α predicted -0.8739288E-04 ( -33.20%) displ. norm : 0.3583542 α lambda -0.2372039E-03 maximum displ.: 0.1723106 α in ANC's #1, #6, #15, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -146.6418696 -0.146642E+03 0.477E-02 0.61 0.0 T 2 -146.6418560 0.135950E-04 0.440E-02 0.60 1.0 T 3 -146.6418664 -0.104160E-04 0.398E-02 0.60 1.0 T 4 -146.6418669 -0.541522E-06 0.209E-02 0.61 1.0 T 5 -146.6418782 -0.112515E-04 0.377E-03 0.60 2.7 T 6 -146.6418785 -0.262306E-06 0.179E-03 0.60 5.6 T 7 -146.6418784 0.398501E-08 0.110E-03 0.60 9.1 T 8 -146.6418785 -0.306430E-07 0.603E-04 0.60 16.7 T 9 -146.6418785 -0.494606E-08 0.302E-04 0.60 33.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.035 sec * total energy : -144.5120729 Eh change -0.1708363E-03 Eh gradient norm : 0.0051976 Eh/α predicted -0.1338383E-03 ( -21.66%) displ. norm : 0.3668938 α lambda -0.1664768E-03 maximum displ.: 0.1934953 α in ANC's #1, #6, #15, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -146.6407700 -0.146641E+03 0.451E-02 0.60 0.0 T 2 -146.6407688 0.120836E-05 0.326E-02 0.60 1.0 T 3 -146.6407601 0.874055E-05 0.385E-02 0.60 1.0 T 4 -146.6407736 -0.134829E-04 0.161E-02 0.60 1.0 T 5 -146.6407765 -0.296876E-05 0.403E-03 0.60 2.5 T 6 -146.6407768 -0.290957E-06 0.110E-03 0.60 9.1 T 7 -146.6407768 0.209808E-07 0.101E-03 0.60 9.9 T 8 -146.6407768 -0.155448E-07 0.667E-04 0.60 15.1 T 9 -146.6407768 -0.142747E-07 0.233E-04 0.60 43.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.034 sec * total energy : -144.5121917 Eh change -0.1188510E-03 Eh gradient norm : 0.0046131 Eh/α predicted -0.9444630E-04 ( -20.53%) displ. norm : 0.2947186 α lambda -0.1313075E-03 maximum displ.: 0.1613868 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -146.6417267 -0.146642E+03 0.349E-02 0.60 0.0 T 2 -146.6417226 0.414167E-05 0.329E-02 0.60 1.0 T 3 -146.6417267 -0.417224E-05 0.278E-02 0.60 1.0 T 4 -146.6417270 -0.287653E-06 0.141E-02 0.60 1.0 T 5 -146.6417303 -0.329498E-05 0.242E-03 0.60 4.2 T 6 -146.6417305 -0.150534E-06 0.106E-03 0.60 9.5 T 7 -146.6417305 -0.524602E-08 0.823E-04 0.60 12.2 T 8 -146.6417305 -0.456529E-08 0.324E-04 0.60 31.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.034 sec * total energy : -144.5122891 Eh change -0.9740290E-04 Eh gradient norm : 0.0034751 Eh/α predicted -0.7135909E-04 ( -26.74%) displ. norm : 0.3030180 α lambda -0.1198951E-03 maximum displ.: 0.1813127 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -146.6423048 -0.146642E+03 0.326E-02 0.60 0.0 T 2 -146.6423062 -0.137169E-05 0.228E-02 0.60 1.0 T 3 -146.6423056 0.519592E-06 0.261E-02 0.60 1.0 T 4 -146.6423065 -0.902602E-06 0.111E-02 0.60 1.0 T 5 -146.6423083 -0.176584E-05 0.244E-03 0.60 4.1 T 6 -146.6423084 -0.817494E-07 0.854E-04 0.60 11.8 T 7 -146.6423084 -0.850321E-09 0.676E-04 0.60 14.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.035 sec * total energy : -144.5123818 Eh change -0.9265715E-04 Eh gradient norm : 0.0027315 Eh/α predicted -0.6546026E-04 ( -29.35%) displ. norm : 0.2853319 α lambda -0.9845516E-04 maximum displ.: 0.1784094 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -146.6428125 -0.146643E+03 0.290E-02 0.60 0.0 T 2 -146.6428130 -0.469888E-06 0.240E-02 0.60 1.0 T 3 -146.6428138 -0.769897E-06 0.244E-02 0.60 1.0 T 4 -146.6428137 0.307845E-07 0.879E-03 0.60 1.1 T 5 -146.6428154 -0.166171E-05 0.219E-03 0.60 4.6 T 6 -146.6428155 -0.644266E-07 0.652E-04 0.60 15.4 T 7 -146.6428155 -0.853987E-09 0.504E-04 0.60 19.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.034 sec * total energy : -144.5124570 Eh change -0.7524540E-04 Eh gradient norm : 0.0025520 Eh/α predicted -0.5323840E-04 ( -29.25%) displ. norm : 0.2596184 α lambda -0.7064254E-04 maximum displ.: 0.1659936 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -146.6427868 -0.146643E+03 0.270E-02 0.60 0.0 T 2 -146.6427857 0.112202E-05 0.307E-02 0.59 1.0 T 3 -146.6427890 -0.331281E-05 0.176E-02 0.59 1.0 T 4 -146.6427881 0.962692E-06 0.865E-03 0.60 1.2 T 5 -146.6427896 -0.158522E-05 0.278E-03 0.60 3.6 T 6 -146.6427897 -0.802610E-07 0.627E-04 0.60 16.0 T 7 -146.6427897 -0.452047E-09 0.557E-04 0.60 18.0 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.034 sec * total energy : -144.5125118 Eh change -0.5481708E-04 Eh gradient norm : 0.0022087 Eh/α predicted -0.3770461E-04 ( -31.22%) displ. norm : 0.2116361 α lambda -0.5288702E-04 maximum displ.: 0.1394013 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -146.6428458 -0.146643E+03 0.235E-02 0.60 0.0 T 2 -146.6428437 0.213224E-05 0.322E-02 0.59 1.0 T 3 -146.6428474 -0.373882E-05 0.125E-02 0.59 1.0 T 4 -146.6428468 0.593281E-06 0.892E-03 0.60 1.1 T 5 -146.6428476 -0.829015E-06 0.239E-03 0.60 4.2 T 6 -146.6428477 -0.750496E-07 0.532E-04 0.59 18.9 T 7 -146.6428477 -0.194314E-08 0.533E-04 0.59 18.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.035 sec * total energy : -144.5125535 Eh change -0.4167217E-04 Eh gradient norm : 0.0019448 Eh/α predicted -0.2763095E-04 ( -33.69%) displ. norm : 0.2747715 α lambda -0.4460006E-04 maximum displ.: 0.1837940 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -146.6429864 -0.146643E+03 0.319E-02 0.60 0.0 T 2 -146.6429822 0.424992E-05 0.439E-02 0.60 1.0 T 3 -146.6429888 -0.664929E-05 0.165E-02 0.60 1.0 T 4 -146.6429879 0.919811E-06 0.126E-02 0.60 1.0 T 5 -146.6429892 -0.130345E-05 0.284E-03 0.60 3.5 T 6 -146.6429893 -0.111090E-06 0.696E-04 0.60 14.4 T 7 -146.6429893 -0.369582E-08 0.765E-04 0.60 13.1 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.035 sec * total energy : -144.5126010 Eh change -0.4752640E-04 Eh gradient norm : 0.0021677 Eh/α predicted -0.2304926E-04 ( -51.50%) displ. norm : 0.1271815 α lambda -0.3090969E-04 maximum displ.: 0.0856133 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -146.6428669 -0.146643E+03 0.150E-02 0.60 0.0 T 2 -146.6428663 0.661020E-06 0.182E-02 0.60 1.0 T 3 -146.6428672 -0.955890E-06 0.855E-03 0.60 1.2 T 4 -146.6428671 0.804069E-07 0.546E-03 0.60 1.8 T 5 -146.6428673 -0.210851E-06 0.919E-04 0.60 10.9 T 6 -146.6428674 -0.123861E-07 0.309E-04 0.60 32.6 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.034 sec * total energy : -144.5126273 Eh change -0.2630825E-04 Eh gradient norm : 0.0019243 Eh/α predicted -0.1570956E-04 ( -40.29%) displ. norm : 0.2807186 α lambda -0.4990479E-04 maximum displ.: 0.1806580 α in ANC's #1, #5, #19, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -146.6432753 -0.146643E+03 0.340E-02 0.60 0.0 T 2 -146.6432746 0.652335E-06 0.285E-02 0.60 1.0 T 3 -146.6432749 -0.296948E-06 0.247E-02 0.60 1.0 T 4 -146.6432761 -0.124135E-05 0.797E-03 0.60 1.3 T 5 -146.6432767 -0.610463E-06 0.246E-03 0.60 4.1 T 6 -146.6432768 -0.468189E-07 0.875E-04 0.60 11.5 T 7 -146.6432768 -0.360077E-08 0.513E-04 0.60 19.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.034 sec * total energy : -144.5126798 Eh change -0.5250442E-04 Eh gradient norm : 0.0021648 Eh/α predicted -0.2582887E-04 ( -50.81%) displ. norm : 0.1550453 α lambda -0.3290803E-04 maximum displ.: 0.1009675 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -146.6429695 -0.146643E+03 0.177E-02 0.60 0.0 T 2 -146.6429692 0.221547E-06 0.140E-02 0.60 1.0 T 3 -146.6429690 0.247182E-06 0.141E-02 0.60 1.0 T 4 -146.6429698 -0.786120E-06 0.301E-03 0.60 3.3 T 5 -146.6429699 -0.119517E-06 0.830E-04 0.60 12.1 T 6 -146.6429699 -0.877012E-08 0.352E-04 0.60 28.6 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.034 sec * total energy : -144.5127059 Eh change -0.2603840E-04 Eh gradient norm : 0.0020153 Eh/α predicted -0.1685152E-04 ( -35.28%) displ. norm : 0.1848784 α lambda -0.3861112E-04 maximum displ.: 0.1168869 α in ANC's #1, #5, #2, ... * RMSD in coord.: 0.8279756 α energy gain -0.6519763E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0016738058234689E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010143 0.010215 0.010296 0.010420 0.010554 0.010584 0.010722 0.010872 0.011042 0.011151 0.011315 Highest eigenvalues 2.151964 2.157325 2.159631 2.246759 2.250083 2.253346 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ 1 -146.6429243 -0.146643E+03 0.223E-02 0.60 0.0 T 2 -146.6429240 0.236811E-06 0.187E-02 0.60 1.0 T 3 -146.6429240 0.705342E-09 0.184E-02 0.60 1.0 T 4 -146.6429246 -0.617604E-06 0.498E-03 0.60 2.0 T 5 -146.6429250 -0.316818E-06 0.145E-03 0.60 7.0 T 6 -146.6429250 -0.197086E-07 0.606E-04 0.60 16.6 T 7 -146.6429250 -0.154063E-08 0.453E-04 0.60 22.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.033 sec * total energy : -144.5127370 Eh change -0.3113049E-04 Eh gradient norm : 0.0016206 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0396207 α lambda -0.1182746E-04 maximum displ.: 0.0235666 α in ANC's #1, #6, #10, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ 1 -146.6427372 -0.146643E+03 0.773E-03 0.60 0.0 T 2 -146.6427370 0.134524E-06 0.945E-03 0.60 1.1 T 3 -146.6427373 -0.268536E-06 0.443E-03 0.60 2.3 T 4 -146.6427372 0.678162E-07 0.253E-03 0.60 4.0 T 5 -146.6427373 -0.957379E-07 0.593E-04 0.60 16.9 T 6 -146.6427373 -0.698273E-08 0.252E-04 0.60 40.0 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.034 sec * total energy : -144.5127523 Eh change -0.1531469E-04 Eh gradient norm : 0.0006172 Eh/α predicted -0.6335668E-05 ( -58.63%) displ. norm : 0.1105651 α lambda -0.2220563E-04 maximum displ.: 0.0636242 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 153 .............................. ........................................................................ 1 -146.6425864 -0.146643E+03 0.173E-02 0.60 0.0 T 2 -146.6425859 0.542315E-06 0.194E-02 0.60 1.0 T 3 -146.6425868 -0.899732E-06 0.111E-02 0.60 1.0 T 4 -146.6425867 0.120891E-06 0.504E-03 0.60 2.0 T 5 -146.6425870 -0.344883E-06 0.771E-04 0.60 13.0 T 6 -146.6425870 -0.177801E-07 0.515E-04 0.60 19.5 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.034 sec * total energy : -144.5127748 Eh change -0.2251915E-04 Eh gradient norm : 0.0013645 Eh/α predicted -0.1116329E-04 ( -50.43%) displ. norm : 0.1407495 α lambda -0.2112134E-04 maximum displ.: 0.0822394 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 154 .............................. ........................................................................ 1 -146.6424632 -0.146642E+03 0.214E-02 0.60 0.0 T 2 -146.6424617 0.157606E-05 0.235E-02 0.60 1.0 T 3 -146.6424650 -0.329906E-05 0.139E-02 0.60 1.0 T 4 -146.6424642 0.811167E-06 0.695E-03 0.60 1.4 T 5 -146.6424655 -0.132911E-05 0.195E-03 0.60 5.2 T 6 -146.6424656 -0.674942E-07 0.105E-03 0.60 9.6 T 7 -146.6424656 -0.133048E-07 0.559E-04 0.60 18.0 T 8 -146.6424656 -0.103390E-08 0.311E-04 0.60 32.4 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.034 sec * total energy : -144.5127767 Eh change -0.1856012E-05 Eh gradient norm : 0.0033273 Eh/α predicted -0.1065383E-04 ( 474.02%) displ. norm : 0.0531684 α lambda -0.2910084E-04 maximum displ.: 0.0318537 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 155 .............................. ........................................................................ 1 -146.6425458 -0.146643E+03 0.921E-03 0.60 0.0 T 2 -146.6425458 0.160270E-09 0.761E-03 0.60 1.3 T 3 -146.6425459 -0.954882E-07 0.594E-03 0.60 1.7 T 4 -146.6425459 -0.493356E-07 0.507E-03 0.60 2.0 T 5 -146.6425460 -0.959905E-07 0.771E-04 0.60 13.0 T 6 -146.6425460 -0.616541E-08 0.394E-04 0.60 25.5 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.033 sec * total energy : -144.5127987 Eh change -0.2199248E-04 Eh gradient norm : 0.0019716 Eh/α predicted -0.1459610E-04 ( -33.63%) displ. norm : 0.1246701 α lambda -0.2715026E-04 maximum displ.: 0.0770228 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 156 .............................. ........................................................................ 1 -146.6427455 -0.146643E+03 0.182E-02 0.60 0.0 T 2 -146.6427456 -0.808154E-07 0.146E-02 0.60 1.0 T 3 -146.6427458 -0.264396E-06 0.119E-02 0.60 1.0 T 4 -146.6427460 -0.139518E-06 0.623E-03 0.60 1.6 T 5 -146.6427462 -0.251174E-06 0.104E-03 0.60 9.7 T 6 -146.6427462 -0.167926E-07 0.711E-04 0.60 14.1 T 7 -146.6427462 -0.111351E-08 0.576E-04 0.60 17.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.034 sec * total energy : -144.5128210 Eh change -0.2226574E-04 Eh gradient norm : 0.0016101 Eh/α predicted -0.1367371E-04 ( -38.59%) displ. norm : 0.0980711 α lambda -0.1412399E-04 maximum displ.: 0.0608485 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 157 .............................. ........................................................................ 1 -146.6427787 -0.146643E+03 0.117E-02 0.61 0.0 T 2 -146.6427785 0.241317E-06 0.113E-02 0.61 1.0 T 3 -146.6427788 -0.316506E-06 0.820E-03 0.61 1.2 T 4 -146.6427789 -0.156411E-06 0.201E-03 0.61 5.0 T 5 -146.6427790 -0.810784E-07 0.876E-04 0.61 11.5 T 6 -146.6427790 -0.655467E-08 0.263E-04 0.61 38.2 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.034 sec * total energy : -144.5128400 Eh change -0.1903999E-04 Eh gradient norm : 0.0014827 Eh/α predicted -0.7094281E-05 ( -62.74%) displ. norm : 0.2501361 α lambda -0.3740556E-04 maximum displ.: 0.1498502 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 158 .............................. ........................................................................ 1 -146.6426646 -0.146643E+03 0.320E-02 0.61 0.0 T 2 -146.6426613 0.331935E-05 0.371E-02 0.61 1.0 T 3 -146.6426661 -0.483384E-05 0.182E-02 0.61 1.0 T 4 -146.6426665 -0.333305E-06 0.744E-03 0.61 1.4 T 5 -146.6426669 -0.475733E-06 0.199E-03 0.61 5.1 T 6 -146.6426670 -0.531228E-07 0.936E-04 0.61 10.7 T 7 -146.6426670 -0.756927E-09 0.738E-04 0.61 13.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.034 sec * total energy : -144.5128812 Eh change -0.4122702E-04 Eh gradient norm : 0.0012852 Eh/α predicted -0.1922696E-04 ( -53.36%) displ. norm : 0.3107715 α lambda -0.2910040E-04 maximum displ.: 0.1875937 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 159 .............................. ........................................................................ 1 -146.6422073 -0.146642E+03 0.356E-02 0.61 0.0 T 2 -146.6422051 0.219341E-05 0.327E-02 0.61 1.0 T 3 -146.6422073 -0.220190E-05 0.256E-02 0.61 1.0 T 4 -146.6422091 -0.179608E-05 0.799E-03 0.61 1.3 T 5 -146.6422099 -0.779151E-06 0.223E-03 0.61 4.5 T 6 -146.6422100 -0.707096E-07 0.762E-04 0.61 13.2 T 7 -146.6422100 0.271001E-08 0.773E-04 0.61 13.0 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.033 sec * total energy : -144.5129163 Eh change -0.3507559E-04 Eh gradient norm : 0.0015791 Eh/α predicted -0.1517739E-04 ( -56.73%) displ. norm : 0.3167595 α lambda -0.2647749E-04 maximum displ.: 0.1920113 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 160 .............................. ........................................................................ 1 -146.6421742 -0.146642E+03 0.369E-02 0.61 0.0 T 2 -146.6421719 0.225458E-05 0.353E-02 0.61 1.0 T 3 -146.6421748 -0.286561E-05 0.250E-02 0.62 1.0 T 4 -146.6421758 -0.103558E-05 0.840E-03 0.61 1.2 T 5 -146.6421766 -0.825541E-06 0.183E-03 0.61 5.5 T 6 -146.6421767 -0.677634E-07 0.693E-04 0.61 14.5 T 7 -146.6421767 -0.707047E-09 0.958E-04 0.61 10.5 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.033 sec * total energy : -144.5129499 Eh change -0.3359783E-04 Eh gradient norm : 0.0013827 Eh/α predicted -0.1383424E-04 ( -58.82%) displ. norm : 0.3053761 α lambda -0.2622054E-04 maximum displ.: 0.1873171 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 161 .............................. ........................................................................ 1 -146.6424988 -0.146642E+03 0.352E-02 0.62 0.0 T 2 -146.6424973 0.153680E-05 0.332E-02 0.62 1.0 T 3 -146.6424999 -0.259670E-05 0.240E-02 0.62 1.0 T 4 -146.6425001 -0.285496E-06 0.116E-02 0.62 1.0 T 5 -146.6425014 -0.121796E-05 0.242E-03 0.62 4.2 T 6 -146.6425015 -0.122250E-06 0.964E-04 0.62 10.4 T 7 -146.6425015 -0.241553E-08 0.904E-04 0.62 11.1 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.035 sec * total energy : -144.5129790 Eh change -0.2911049E-04 Eh gradient norm : 0.0007697 Eh/α predicted -0.1365757E-04 ( -53.08%) displ. norm : 0.2228969 α lambda -0.1742204E-04 maximum displ.: 0.1389725 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 162 .............................. ........................................................................ 1 -146.6428399 -0.146643E+03 0.255E-02 0.62 0.0 T 2 -146.6428379 0.193016E-05 0.296E-02 0.62 1.0 T 3 -146.6428411 -0.312396E-05 0.147E-02 0.62 1.0 T 4 -146.6428408 0.275402E-06 0.101E-02 0.62 1.0 T 5 -146.6428415 -0.701719E-06 0.169E-03 0.62 6.0 T 6 -146.6428416 -0.661620E-07 0.828E-04 0.62 12.1 T 7 -146.6428416 -0.436356E-08 0.502E-04 0.62 20.0 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.035 sec * total energy : -144.5129971 Eh change -0.1812869E-04 Eh gradient norm : 0.0007144 Eh/α predicted -0.8907317E-05 ( -50.87%) displ. norm : 0.1673827 α lambda -0.1178608E-04 maximum displ.: 0.1042265 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 163 .............................. ........................................................................ 1 -146.6429235 -0.146643E+03 0.193E-02 0.62 0.0 T 2 -146.6429224 0.110953E-05 0.236E-02 0.62 1.0 T 3 -146.6429248 -0.235533E-05 0.104E-02 0.62 1.0 T 4 -146.6429243 0.509690E-06 0.806E-03 0.62 1.2 T 5 -146.6429249 -0.662999E-06 0.216E-03 0.62 4.7 T 6 -146.6429250 -0.754783E-07 0.705E-04 0.62 14.3 T 7 -146.6429250 -0.216707E-08 0.487E-04 0.62 20.6 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.034 sec * total energy : -144.5130100 Eh change -0.1281020E-04 Eh gradient norm : 0.0007507 Eh/α predicted -0.5967913E-05 ( -53.41%) displ. norm : 0.1328881 α lambda -0.8984549E-05 maximum displ.: 0.0800021 α in ANC's #1, #2, #15, ... ........................................................................ .............................. CYCLE 164 .............................. ........................................................................ 1 -146.6429078 -0.146643E+03 0.149E-02 0.62 0.0 T 2 -146.6429069 0.868332E-06 0.188E-02 0.62 1.0 T 3 -146.6429084 -0.150629E-05 0.748E-03 0.62 1.3 T 4 -146.6429083 0.135282E-06 0.474E-03 0.62 2.1 T 5 -146.6429085 -0.226662E-06 0.120E-03 0.62 8.3 T 6 -146.6429085 -0.254522E-07 0.494E-04 0.62 20.3 T 7 -146.6429085 -0.634628E-09 0.351E-04 0.62 28.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.034 sec * total energy : -144.5130196 Eh change -0.9646603E-05 Eh gradient norm : 0.0006415 Eh/α predicted -0.4528017E-05 ( -53.06%) displ. norm : 0.1141108 α lambda -0.7480441E-05 maximum displ.: 0.0631171 α in ANC's #1, #15, #4, ... ........................................................................ .............................. CYCLE 165 .............................. ........................................................................ 1 -146.6427433 -0.146643E+03 0.140E-02 0.62 0.0 T 2 -146.6427429 0.390410E-06 0.143E-02 0.62 1.0 T 3 -146.6427436 -0.698877E-06 0.863E-03 0.62 1.2 T 4 -146.6427436 0.358481E-07 0.387E-03 0.62 2.6 T 5 -146.6427438 -0.212734E-06 0.127E-03 0.62 7.9 T 6 -146.6427438 -0.176751E-07 0.377E-04 0.62 26.7 T 7 -146.6427438 -0.272166E-09 0.320E-04 0.62 31.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.034 sec * total energy : -144.5130274 Eh change -0.7755042E-05 Eh gradient norm : 0.0004139 Eh/α predicted -0.3762817E-05 ( -51.48%) displ. norm : 0.0852612 α lambda -0.5195947E-05 maximum displ.: 0.0425731 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 166 .............................. ........................................................................ 1 -146.6425992 -0.146643E+03 0.122E-02 0.62 0.0 T 2 -146.6425990 0.128960E-06 0.988E-03 0.62 1.0 T 3 -146.6425990 0.478479E-07 0.991E-03 0.62 1.0 T 4 -146.6425993 -0.287393E-06 0.388E-03 0.62 2.6 T 5 -146.6425994 -0.119417E-06 0.922E-04 0.62 10.9 T 6 -146.6425994 -0.113965E-07 0.227E-04 0.62 44.4 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.034 sec * total energy : -144.5130332 Eh change -0.5866393E-05 Eh gradient norm : 0.0003622 Eh/α predicted -0.2607413E-05 ( -55.55%) displ. norm : 0.0914944 α lambda -0.5745257E-05 maximum displ.: 0.0403832 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 167 .............................. ........................................................................ 1 -146.6425432 -0.146643E+03 0.144E-02 0.62 0.0 T 2 -146.6425432 0.144581E-07 0.108E-02 0.62 1.0 T 3 -146.6425429 0.245506E-06 0.134E-02 0.62 1.0 T 4 -146.6425433 -0.337257E-06 0.258E-03 0.62 3.9 T 5 -146.6425434 -0.176496E-06 0.518E-04 0.62 19.4 T 6 -146.6425434 -0.239436E-08 0.363E-04 0.62 27.7 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.033 sec * total energy : -144.5130399 Eh change -0.6642174E-05 Eh gradient norm : 0.0005051 Eh/α predicted -0.2886602E-05 ( -56.54%) displ. norm : 0.1153016 α lambda -0.6923915E-05 maximum displ.: 0.0474939 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 168 .............................. ........................................................................ 1 -146.6425317 -0.146643E+03 0.194E-02 0.62 0.0 T 2 -146.6425313 0.388955E-06 0.184E-02 0.62 1.0 T 3 -146.6425320 -0.665963E-06 0.145E-02 0.62 1.0 T 4 -146.6425319 0.139798E-06 0.517E-03 0.62 1.9 T 5 -146.6425325 -0.627932E-06 0.160E-03 0.62 6.3 T 6 -146.6425325 -0.232208E-07 0.413E-04 0.62 24.3 T 7 -146.6425325 0.216687E-09 0.299E-04 0.62 33.6 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.034 sec * total energy : -144.5130475 Eh change -0.7649700E-05 Eh gradient norm : 0.0006055 Eh/α predicted -0.3485603E-05 ( -54.43%) displ. norm : 0.1177620 α lambda -0.6032548E-05 maximum displ.: 0.0496147 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 169 .............................. ........................................................................ 1 -146.6426128 -0.146643E+03 0.190E-02 0.62 0.0 T 2 -146.6426125 0.366233E-06 0.181E-02 0.62 1.0 T 3 -146.6426132 -0.727452E-06 0.134E-02 0.62 1.0 T 4 -146.6426130 0.147667E-06 0.516E-03 0.62 1.9 T 5 -146.6426136 -0.544915E-06 0.200E-03 0.62 5.0 T 6 -146.6426136 -0.388289E-07 0.415E-04 0.62 24.2 T 7 -146.6426136 -0.163226E-09 0.284E-04 0.62 35.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.034 sec * total energy : -144.5130541 Eh change -0.6626594E-05 Eh gradient norm : 0.0004842 Eh/α predicted -0.3038634E-05 ( -54.14%) displ. norm : 0.1124061 α lambda -0.5281458E-05 maximum displ.: 0.0506125 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 170 .............................. ........................................................................ 1 -146.6427727 -0.146643E+03 0.178E-02 0.62 0.0 T 2 -146.6427725 0.191326E-06 0.160E-02 0.62 1.0 T 3 -146.6427730 -0.486437E-06 0.133E-02 0.62 1.0 T 4 -146.6427729 0.127189E-06 0.453E-03 0.62 2.2 T 5 -146.6427734 -0.555947E-06 0.208E-03 0.62 4.8 T 6 -146.6427734 -0.317714E-07 0.345E-04 0.62 29.2 T 7 -146.6427734 0.106212E-09 0.286E-04 0.62 35.2 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.034 sec * total energy : -144.5130601 Eh change -0.5934031E-05 Eh gradient norm : 0.0004060 Eh/α predicted -0.2658825E-05 ( -55.19%) displ. norm : 0.1256041 α lambda -0.5902686E-05 maximum displ.: 0.0614563 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 171 .............................. ........................................................................ 1 -146.6427896 -0.146643E+03 0.181E-02 0.62 0.0 T 2 -146.6427895 0.850575E-07 0.146E-02 0.62 1.0 T 3 -146.6427896 -0.147134E-06 0.138E-02 0.62 1.0 T 4 -146.6427898 -0.203227E-06 0.350E-03 0.62 2.9 T 5 -146.6427902 -0.346046E-06 0.158E-03 0.62 6.4 T 6 -146.6427902 -0.164864E-07 0.415E-04 0.62 24.2 T 7 -146.6427902 -0.559908E-10 0.315E-04 0.62 31.9 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.034 sec * total energy : -144.5130665 Eh change -0.6453048E-05 Eh gradient norm : 0.0004140 Eh/α predicted -0.2975991E-05 ( -53.88%) displ. norm : 0.1143696 α lambda -0.4902990E-05 maximum displ.: 0.0610673 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 172 .............................. ........................................................................ 1 -146.6427104 -0.146643E+03 0.151E-02 0.62 0.0 T 2 -146.6427104 -0.540708E-07 0.106E-02 0.62 1.0 T 3 -146.6427101 0.273940E-06 0.121E-02 0.62 1.0 T 4 -146.6427106 -0.422886E-06 0.289E-03 0.62 3.5 T 5 -146.6427107 -0.151028E-06 0.829E-04 0.62 12.1 T 6 -146.6427107 -0.756765E-08 0.379E-04 0.62 26.5 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.034 sec * total energy : -144.5130716 Eh change -0.5114341E-05 Eh gradient norm : 0.0004652 Eh/α predicted -0.2470714E-05 ( -51.69%) displ. norm : 0.0772894 α lambda -0.2648051E-05 maximum displ.: 0.0455515 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 173 .............................. ........................................................................ 1 -146.6426223 -0.146643E+03 0.902E-03 0.62 0.0 T 2 -146.6426222 0.755895E-07 0.764E-03 0.61 1.3 T 3 -146.6426222 -0.716489E-07 0.623E-03 0.61 1.6 T 4 -146.6426223 -0.818612E-07 0.312E-03 0.62 3.2 T 5 -146.6426224 -0.480215E-07 0.399E-04 0.61 25.2 T 6 -146.6426224 -0.407357E-08 0.205E-04 0.61 49.0 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.034 sec * total energy : -144.5130744 Eh change -0.2764766E-05 Eh gradient norm : 0.0003375 Eh/α predicted -0.1330079E-05 ( -51.89%) displ. norm : 0.0772894 α lambda 0.0000000E+00 maximum displ.: 0.0455515 α in ANC's #1, #4, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 173 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0656262 Eh -41.1811 kcal/mol total RMSD : 3.1847141 a0 1.6853 Å total power (kW/mol): -0.9959628 (step) -8.2298 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 20.936 sec optimizer setup ... 0 min, 0.001 sec ( 0.003%) model hessian ... 0 min, 0.807 sec ( 3.856%) ANC generation ... 0 min, 0.046 sec ( 0.220%) coordinate transformation ... 0 min, 0.012 sec ( 0.058%) single point calculation ... 0 min, 19.936 sec ( 95.222%) optimization log ... 0 min, 0.055 sec ( 0.263%) hessian update ... 0 min, 0.008 sec ( 0.039%) rational function ... 0 min, 0.042 sec ( 0.200%) ================ final structure: ================ 99 xtb: 6.5.1 (b24c23e) N -3.34266523841133 1.41452177453193 5.09174821941981 Mo -3.99650794751533 3.33525228801369 5.08738828813957 N -4.26698073441171 3.30572558161705 7.02061098463723 C -3.07118815182662 3.35485205023289 7.84870650155773 C -1.86367861467284 2.79663515736242 7.11412702980875 N -1.85679118241681 3.30099895860089 5.73331681736195 C -1.13568984449077 2.35560024814335 4.87637080400981 C -1.97692769459562 1.07445911668126 4.77253068960348 C -1.24787879803304 4.64079785436775 5.66097180153442 C -2.14599568948558 5.50280833753033 4.75763588450975 N -3.50255471911245 5.22970585322690 5.16195582767471 H -1.90226206966747 0.67581882562933 3.74798904609349 H -1.59111656616221 0.29478012282363 5.44690282457015 H -1.03178399844433 2.81014467322854 3.88832568932003 H -0.13763557806531 2.14947244752529 5.28312643421603 H -1.87419383363972 6.55693952220216 4.85345310112783 H -2.01711388655175 5.19557346945956 3.71263444702992 H -1.23389573299676 5.08526375921344 6.65915610868261 H -0.22197625850249 4.59165206484768 5.28518534590323 H -3.21029949035242 2.76373461886025 8.76701451365031 H -2.88907906349790 4.39374564179444 8.17022291657777 H -1.95633204459973 1.71050150420907 7.08678167139200 H -0.93126780851075 3.05546112731023 7.62989165424982 C -4.30577506931938 0.65694891965797 4.35868356396084 C -4.65605826406444 -0.68994535859063 5.02593719233807 C -6.11043065744286 -1.11072949308576 4.74749365861259 C -6.47163847465910 -0.89996439861708 3.30941109135252 N -7.10155213554116 0.22630183519650 3.03658495088543 C -7.38864968712657 0.48971030488099 1.75620435379619 N -7.10915286796746 -0.24571564714643 0.72246498475191 C -6.48045184348047 -1.42115962840497 0.95750023227002 C -6.16762300268388 -2.26357220927659 -0.12773171035268 C -5.52922636846519 -3.45257019516643 0.09534813150299 C -5.18039993194830 -3.84529087322264 1.39850863331454 C -5.47080929925365 -3.04802031366079 2.47151745880315 C -6.12697748111894 -1.81481789449860 2.27993191046395 C -4.00942498544062 6.16083545399631 6.14560332975705 C -4.26384873050140 7.58208048628729 5.60681580280391 C -5.04744839689774 7.63437969996350 4.29698085070696 C -6.50192132314778 7.28381341889048 4.39706856707193 N -6.94964268125976 6.74820733137801 5.51133363696088 C -8.25589125209539 6.46262232270999 5.59138997683811 N -9.16280575086264 6.64551119802692 4.68124095752365 C -8.74878134715773 7.18950040443320 3.51243346224562 C -9.69201909971684 7.41549865812679 2.49174441593507 C -9.29201009672128 7.96255509661013 1.30400508957361 C -7.94512327181172 8.29564951711333 1.09033257391168 C -7.00906249465060 8.08982703003118 2.06681567504958 C -7.38552363814340 7.53654983427097 3.30684813031269 C -5.38217262686746 3.33059966210142 7.94394964860898 C -6.74482561472369 3.47488148292311 7.28967072462459 C -6.99805271833428 2.35124955763216 6.26103268749998 C -7.18374169236377 2.99656312465704 4.93362655128154 N -6.11840608354425 3.63657968676515 4.45017629493566 C -6.31255194416220 4.37994753983793 3.33359978285159 N -7.39652699246755 4.48370875806824 2.64400364169633 C -8.49121401977367 3.80872926189800 3.06865205193956 C -9.68065014122546 3.89434305040382 2.32852036575724 C -10.80441369055266 3.25151763319752 2.77625347152878 C -10.76968746629981 2.51071070324769 3.96702809180196 C -9.61846500253747 2.40568378312260 4.70080364475707 C -8.43764706118983 3.04652045804540 4.26928322601611 H -3.96524811934277 0.46371458081955 3.32196735275388 H -5.23689157471972 1.24618141450343 4.28376672115089 H -4.51944388203304 -0.59091162117442 6.10461551861782 H -3.96704132853592 -1.45394321557348 4.66434195042225 H -6.25078898551762 -2.15379303592456 5.03026360618359 H -6.78401195437553 -0.49269716105764 5.34187634039546 H -7.90123035491098 1.42716168701577 1.57153202680130 H -6.45121725650665 -1.94225887057554 -1.11756636156395 H -5.29142499409128 -4.10280944907444 -0.73307214290144 H -4.68024263559657 -4.79042778484446 1.54706052498049 H -5.20351864228942 -3.36201475050728 3.46804835976476 H -4.96417721261977 5.77562950790775 6.50692401776749 H -3.31913676692053 6.26681112896536 6.99816003532808 H -3.31162070767656 8.08975263180289 5.44372675179538 H -4.80816545266613 8.13147695259467 6.37591579671846 H -4.97553991723619 8.64633712578222 3.89054197394266 H -4.57650609964355 6.95685431773771 3.57856864189718 H -8.58884365295796 6.03503950443772 6.53091410122307 H -10.71960445000202 7.14884300052794 2.68285548458454 H -10.01185641766214 8.14096417459851 0.51915059572028 H -7.65204025326075 8.72207715490275 0.14271821134385 H -5.97792385853945 8.35026969605379 1.88703861276549 H -5.26277903580972 4.17111827211061 8.64847934253596 H -5.37590157826289 2.40693254446176 8.55042898779502 H -7.50920687947097 3.45001183569449 8.06764724393496 H -6.80423791915123 4.45019634636469 6.79952039684941 H -6.11040245202072 1.71042958105185 6.24014502882460 H -7.85857273706019 1.75014908331563 6.53978833154110 H -5.46312729915793 4.95380064459837 2.98386375144007 H -9.67514419048849 4.47798928595449 1.42188899452876 H -11.72485368586992 3.31453570439630 2.21641180773595 H -11.66788674517002 2.01766903127992 4.30610131465482 H -9.62430326833925 1.82623574819154 5.60914125487092 N -3.68952615017577 3.35107265338600 3.34023408920682 N -3.41707075367779 3.30085929398580 2.07884492860993 H -3.49606901292942 2.41191277150634 1.58342519595992 H -3.56248962382281 4.12585101558695 1.49463850701348 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0290 N1-C8=1.4432 N1-C24=1.4279 Mo2-N1=2.0290 Mo2-N3=1.9523 Mo2-N6=2.2353 Mo2-C10=2.8690 Mo2-N11=1.9592 Mo2-C24=2.7928 Mo2-N54=2.2359 Mo2-N96=1.7740 N3-Mo2=1.9523 N3-C4=1.4554 N3-C50=1.4480 C4-N3=1.4554 C4-C5=1.5196 C4-H20=1.1009 C4-H21=1.1026 C5-C4=1.5196 C5-N6=1.4701 C5-H22=1.0904 C5-H23=1.0965 N6-Mo2=2.2353 N6-C5=1.4701 N6-C7=1.4656 N6-C9=1.4735 C7-N6=1.4656 C7-C8=1.5362 C7-H14=1.0925 C7-H15=1.0973 C8-N1=1.4432 C8-C7=1.5362 C8-H12=1.1019 C8-H13=1.1007 C9-N6=1.4735 C9-C10=1.5381 C9-H18=1.0928 C9-H19=1.0937 C10-Mo2=2.8690 C10-C9=1.5381 C10-N11=1.4416 C10-H16=1.0928 C10-H17=1.0968 N11-Mo2=1.9592 N11-C10=1.4416 N11-C37=1.4462 H12-C8=1.1019 H13-C8=1.1007 H14-C7=1.0925 H15-C7=1.0973 H16-C10=1.0928 H17-C10=1.0968 H18-C9=1.0928 H19-C9=1.0937 H20-C4=1.1009 H21-C4=1.1026 H22-C5=1.0904 H23-C5=1.0965 C24-N1=1.4279 C24-Mo2=2.7928 C24-C25=1.5434 C24-H63=1.1082 C24-H64=1.1044 C25-C24=1.5434 C25-C26=1.5394 C25-H65=1.0918 C25-H66=1.0905 C26-C25=1.5394 C26-C27=1.4977 C26-H67=1.0898 C26-H68=1.0904 C27-C26=1.4977 C27-N28=1.3190 C27-C36=1.4197 N28-C27=1.3190 N28-C29=1.3384 C29-N28=1.3384 C29-N30=1.2991 C29-H69=1.0843 N30-C29=1.2991 N30-C31=1.3536 C31-N30=1.3536 C31-C32=1.4090 C31-C36=1.4243 C32-C31=1.4090 C32-C33=1.3679 C32-H70=1.0786 C33-C32=1.3679 C33-C34=1.4050 C33-H71=1.0796 C34-C33=1.4050 C34-C35=1.3680 C34-H72=1.0796 C35-C34=1.3680 C35-C36=1.4100 C35-H73=1.0785 C36-C27=1.4197 C36-C31=1.4243 C36-C35=1.4100 C37-N11=1.4462 C37-C38=1.5411 C37-H74=1.0911 C37-H75=1.1021 C38-C37=1.5411 C38-C39=1.5272 C38-H76=1.0914 C38-H77=1.0907 C39-C38=1.5272 C39-C40=1.4995 C39-H78=1.0929 C39-H79=1.0940 C40-C39=1.4995 C40-N41=1.3149 C40-C49=1.4259 N41-C40=1.3149 N41-C42=1.3395 C42-N41=1.3395 C42-N43=1.2978 C42-H80=1.0846 N43-C42=1.2978 N43-C44=1.3541 C44-N43=1.3541 C44-C45=1.4080 C44-C49=1.4217 C45-C44=1.4080 C45-C46=1.3675 C45-H81=1.0787 C46-C45=1.3675 C46-C47=1.4038 C46-H82=1.0798 C47-C46=1.4038 C47-C48=1.3682 C47-H83=1.0797 C48-C47=1.3682 C48-C49=1.4091 C48-H84=1.0786 C49-C40=1.4259 C49-C44=1.4217 C49-C48=1.4091 C50-N3=1.4480 C50-C51=1.5185 C50-H85=1.1032 C50-H86=1.1050 C51-C50=1.5185 C51-C52=1.5443 C51-H87=1.0909 C51-H88=1.0932 C52-C51=1.5443 C52-C53=1.4876 C52-H89=1.0950 C52-H90=1.0861 C53-C52=1.4876 C53-N54=1.3335 C53-C62=1.4199 N54-Mo2=2.2359 N54-C53=1.3335 N54-C55=1.3554 C55-N54=1.3554 C55-N56=1.2889 C55-H91=1.0831 N56-C55=1.2889 N56-C57=1.3543 C57-N56=1.3543 C57-C58=1.4035 C57-C62=1.4231 C58-C57=1.4035 C58-C59=1.3699 C58-H92=1.0783 C59-C58=1.3699 C59-C60=1.4028 C59-H93=1.0792 C60-C59=1.4028 C60-C61=1.3692 C60-H94=1.0793 C61-C60=1.3692 C61-C62=1.4111 C61-H95=1.0774 C62-C53=1.4199 C62-C57=1.4231 C62-C61=1.4111 H63-C24=1.1082 H64-C24=1.1044 H65-C25=1.0918 H66-C25=1.0905 H67-C26=1.0898 H68-C26=1.0904 H69-C29=1.0843 H70-C32=1.0786 H71-C33=1.0796 H72-C34=1.0796 H73-C35=1.0785 H74-C37=1.0911 H75-C37=1.1021 H76-C38=1.0914 H77-C38=1.0907 H78-C39=1.0929 H79-C39=1.0940 H80-C42=1.0846 H81-C45=1.0787 H82-C46=1.0798 H83-C47=1.0797 H84-C48=1.0786 H85-C50=1.1032 H86-C50=1.1050 H87-C51=1.0909 H88-C51=1.0932 H89-C52=1.0950 H90-C52=1.0861 H91-C55=1.0831 H92-C58=1.0783 H93-C59=1.0792 H94-C60=1.0793 H95-C61=1.0774 N96-Mo2=1.7740 N96-N97=1.2915 N97-N96=1.2915 N97-H98=1.0207 N97-H99=1.0213 H98-N97=1.0207 H99-N97=1.0213 C H Rav=1.0904 sigma=0.0088 Rmin=1.0774 Rmax=1.1082 45 C C Rav=1.4455 sigma=0.0631 Rmin=1.3675 Rmax=1.5443 33 N H Rav=1.0210 sigma=0.0003 Rmin=1.0207 Rmax=1.0213 2 N C Rav=1.3819 sigma=0.0642 Rmin=1.2889 Rmax=1.4735 21 N N Rav=1.2915 sigma=0.0000 Rmin=1.2915 Rmax=1.2915 1 Mo C Rav=2.8309 sigma=0.0381 Rmin=2.7928 Rmax=2.8690 2 Mo N Rav=2.0310 sigma=0.1639 Rmin=1.7740 Rmax=2.2359 6 selected bond angles (degree) -------------------- C8-N1-Mo2=121.84 C24-N1-Mo2=106.49 C24-N1-C8=113.56 N3-Mo2-N1= 91.62 N6-Mo2-N1= 71.12 N6-Mo2-N3= 81.16 C10-Mo2-N1=120.50 C10-Mo2-N3=102.39 C10-Mo2-N6= 55.07 N11-Mo2-N1=146.52 N11-Mo2-N3= 90.68 N11-Mo2-N6= 76.26 N11-Mo2-C10= 27.28 C24-Mo2-N1= 29.36 C24-Mo2-N3=103.21 C24-Mo2-N6= 99.60 C24-Mo2-C10=139.99 C24-Mo2-N11=164.83 N54-Mo2-N1=115.72 N54-Mo2-N3= 98.79 N54-Mo2-N6=173.13 N54-Mo2-C10=118.52 N54-Mo2-N11= 96.88 N54-Mo2-C24= 87.12 N96-Mo2-N1= 87.41 N96-Mo2-N3=177.97 N96-Mo2-N6= 96.84 N96-Mo2-C10= 76.61 N96-Mo2-N11= 89.15 N96-Mo2-C24= 76.75 N96-Mo2-N54= 83.24 C4-N3-Mo2=116.69 C50-N3-Mo2=137.55 C50-N3-C4=105.63 C5-C4-N3=111.43 H20-C4-N3=110.65 H20-C4-C5=107.84 H21-C4-N3=109.48 H21-C4-C5=110.84 H21-C4-H20=106.47 N6-C5-C4=109.37 H22-C5-C4=108.09 H22-C5-N6=108.58 H23-C5-C4=111.20 H23-C5-N6=110.91 H23-C5-H22=108.61 C5-N6-Mo2=105.79 C7-N6-Mo2=108.17 C7-N6-C5=109.28 C9-N6-Mo2=111.56 C9-N6-C5=111.10 C9-N6-C7=110.76 C8-C7-N6=107.94 H14-C7-N6=107.89 H14-C7-C8=109.75 H15-C7-N6=110.61 H15-C7-C8=111.50 H15-C7-H14=109.08 C7-C8-N1=107.86 H12-C8-N1=110.80 H12-C8-C7=109.11 H13-C8-N1=111.29 H13-C8-C7=110.94 H13-C8-H12=106.84 C10-C9-N6=107.29 H18-C9-N6=109.29 H18-C9-C10=108.42 H19-C9-N6=111.33 H19-C9-C10=111.78 H19-C9-H18=108.67 C9-C10-Mo2= 83.44 N11-C10-Mo2= 38.53 N11-C10-C9=106.18 H16-C10-Mo2=151.53 H16-C10-C9=110.11 H16-C10-N11=113.09 H17-C10-Mo2= 88.49 H17-C10-C9=109.51 H17-C10-N11=108.95 H17-C10-H16=108.94 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=247.01 N3-Mo2-N1-C24=114.59 N6-Mo2-N1-C8=327.09 N6-Mo2-N1-C24=194.68 C10-Mo2-N1-C8=352.42 C10-Mo2-N1-C24=220.01 N11-Mo2-N1-C8=340.69 N11-Mo2-N1-C24=208.27 C24-Mo2-N1-C8=132.41 N54-Mo2-N1-C8=146.45 N54-Mo2-N1-C24= 14.04 N96-Mo2-N1-C8= 65.22 N96-Mo2-N1-C24=292.81 C4-N3-Mo2-N1= 73.96 C4-N3-Mo2-N6= 3.36 C4-N3-Mo2-C10=312.22 C4-N3-Mo2-N11=287.37 C4-N3-Mo2-C24=101.22 C4-N3-Mo2-N54=190.30 C4-N3-Mo2-N96= 12.67 C50-N3-Mo2-N1=248.96 C50-N3-Mo2-N6=178.35 C50-N3-Mo2-C10=127.21 C50-N3-Mo2-N11=102.37 C50-N3-Mo2-C24=276.21 C50-N3-Mo2-N54= 5.30 C50-N3-Mo2-N96=187.66 C5-C4-N3-Mo2=333.97 C5-C4-N3-C50=157.48 H20-C4-N3-Mo2=213.99 H20-C4-N3-C50= 37.50 H21-C4-N3-Mo2= 96.95 H21-C4-N3-C50=280.45 N6-C5-C4-N3= 43.19 N6-C5-C4-H20=164.81 N6-C5-C4-H21=281.00 H22-C5-C4-N3=285.15 H22-C5-C4-H20= 46.77 H22-C5-C4-H21=162.95 H23-C5-C4-N3=166.01 H23-C5-C4-H20=287.64 H23-C5-C4-H21= 43.82 C5-N6-Mo2-N1=285.10 C5-N6-Mo2-N3= 19.89 C5-N6-Mo2-C10=131.82 C5-N6-Mo2-N11=112.77 C5-N6-Mo2-C24=277.87 C5-N6-Mo2-N54=109.94 C5-N6-Mo2-N96=200.22 C7-N6-Mo2-N1= 42.10 C7-N6-Mo2-N3=136.89 C7-N6-Mo2-C10=248.82 C7-N6-Mo2-N11=229.78 C7-N6-Mo2-C24= 34.87 C7-N6-Mo2-N54=226.94 C7-N6-Mo2-N96=317.22 C9-N6-Mo2-N1=164.17 C9-N6-Mo2-N3=258.95 C9-N6-Mo2-C10= 10.89 C9-N6-Mo2-N11=351.84 C9-N6-Mo2-C24=156.93 C9-N6-Mo2-N54=349.01 C9-N6-Mo2-N96= 79.28 Mo2-N6-C5-C4=322.16 Mo2-N6-C5-H22= 79.89 Mo2-N6-C5-H23=199.16 C7-N6-C5-C4=205.90 C7-N6-C5-H22=323.64 C7-N6-C5-H23= 82.90 C9-N6-C5-C4= 83.39 C9-N6-C5-H22=201.13 C9-N6-C5-H23=320.39 C8-C7-N6-Mo2=313.92 C8-C7-N6-C5= 68.65 C8-C7-N6-C9=191.37 H14-C7-N6-Mo2= 72.46 H14-C7-N6-C5=187.19 H14-C7-N6-C9=309.91 H15-C7-N6-Mo2=191.69 H15-C7-N6-C5=306.42 H15-C7-N6-C9= 69.14 C7-C8-N1-Mo2= 16.64 C7-C8-N1-C24=146.08 H12-C8-N1-Mo2=257.27 H12-C8-N1-C24= 26.71 H13-C8-N1-Mo2=138.55 H13-C8-N1-C24=267.99 N1-C8-C7-N6= 21.68 N1-C8-C7-H14=264.34 N1-C8-C7-H15=143.36 H12-C8-C7-N6=142.12 H12-C8-C7-H14= 24.77 H12-C8-C7-H15=263.79 H13-C8-C7-N6=259.56 H13-C8-C7-H14=142.21 H13-C8-C7-H15= 21.23 C10-C9-N6-Mo2=342.39 C10-C9-N6-C5=224.60 C10-C9-N6-C7=102.95 H18-C9-N6-Mo2= 99.75 H18-C9-N6-C5=341.96 H18-C9-N6-C7=220.31 H19-C9-N6-Mo2=219.79 H19-C9-N6-C5=102.01 H19-C9-N6-C7=340.35 Mo2-C10-C9-N6= 12.75 Mo2-C10-C9-H18=254.83 Mo2-C10-C9-H19=135.06 N11-C10-C9-N6= 44.18 N11-C10-C9-H18=286.26 N11-C10-C9-H19=166.49 H16-C10-C9-N6=166.94 H16-C10-C9-H18= 49.02 H16-C10-C9-H19=289.25 H17-C10-C9-N6=286.70 H17-C10-C9-H18=168.78 H17-C10-C9-H19= 49.01 CMA Distance (Angstroems) --------------------------- R(CMA): 2.6975 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 261 : : # atomic orbitals 260 : : # shells 152 : : # electrons 268 : : 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 -146.6426224 -0.146643E+03 0.194E-04 0.61 0.0 T 2 -146.6426224 0.110950E-08 0.437E-04 0.61 23.0 T 3 -146.6426224 -0.153838E-08 0.653E-05 0.61 154.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7333954 -19.9567 ... ... ... ... 128 2.0000 -0.4104231 -11.1682 129 2.0000 -0.3911761 -10.6444 130 2.0000 -0.3870968 -10.5334 131 2.0000 -0.3798825 -10.3371 132 2.0000 -0.3705069 -10.0820 133 2.0000 -0.3631894 -9.8829 134 2.0000 -0.3531792 -9.6105 (HOMO) 135 0.0000 -0.3305836 -8.9956 (LUMO) 136 -0.3118555 -8.4860 137 -0.3077561 -8.3745 138 -0.3003115 -8.1719 139 -0.2811643 -7.6509 ... ... ... 260 1.9659452 53.4961 ------------------------------------------------------------- HL-Gap 0.0225955 Eh 0.6149 eV Fermi-level -0.3418814 Eh -9.3031 eV SCC (total) 0 d, 0 h, 0 min, 0.072 sec SCC setup ... 0 min, 0.002 sec ( 2.430%) Dispersion ... 0 min, 0.002 sec ( 2.226%) classical contributions ... 0 min, 0.000 sec ( 0.191%) integral evaluation ... 0 min, 0.008 sec ( 10.682%) iterations ... 0 min, 0.026 sec ( 36.583%) molecular gradient ... 0 min, 0.033 sec ( 46.497%) printout ... 0 min, 0.001 sec ( 1.349%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -144.513074405147 Eh :: :: total w/o Gsasa/hb -144.471693867992 Eh :: :: gradient norm 0.000337525366 Eh/a0 :: :: HOMO-LUMO gap 0.614856023478 eV :: ::.................................................:: :: SCC energy -146.642622384215 Eh :: :: -> isotropic ES 0.168691605343 Eh :: :: -> anisotropic ES 0.006278258422 Eh :: :: -> anisotropic XC 0.110756597296 Eh :: :: -> dispersion -0.157331634200 Eh :: :: -> Gsolv -0.083461810451 Eh :: :: -> Gelec -0.042081273296 Eh :: :: -> Gsasa -0.045904417027 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.120076903482 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000364 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00034 estimated CPU time 46.86 min estimated wall time 3.91 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 13.35 17.34 17.56 20.30 24.81 31.05 eigval : 33.18 40.85 49.18 58.72 60.46 70.89 eigval : 76.90 77.93 81.15 93.97 96.41 103.64 eigval : 115.05 125.39 135.21 142.50 154.14 159.08 eigval : 163.55 164.79 183.31 189.77 194.39 198.93 eigval : 207.37 213.32 220.35 225.14 227.70 234.95 eigval : 253.32 260.05 273.79 282.53 296.82 307.69 eigval : 318.87 327.87 333.39 347.24 359.12 374.55 eigval : 383.52 390.57 399.49 403.15 407.32 412.56 eigval : 419.99 423.20 424.30 426.24 429.11 432.69 eigval : 442.30 444.58 456.66 463.03 468.30 485.08 eigval : 487.47 492.80 500.25 501.26 506.92 508.25 eigval : 518.58 528.66 534.70 544.94 554.41 566.33 eigval : 577.18 581.84 587.08 588.95 593.61 606.41 eigval : 626.26 640.07 644.20 653.46 718.40 721.32 eigval : 735.78 750.96 755.28 762.21 766.11 767.32 eigval : 769.63 797.94 805.03 805.48 807.10 813.08 eigval : 825.47 834.88 862.18 867.75 869.72 872.82 eigval : 878.13 879.03 882.81 886.20 891.60 898.25 eigval : 901.75 902.67 909.93 916.05 917.08 920.04 eigval : 922.85 931.63 932.35 932.90 935.78 957.87 eigval : 961.97 968.62 977.39 980.21 1005.69 1010.85 eigval : 1019.91 1022.74 1029.05 1040.54 1045.44 1055.74 eigval : 1058.02 1066.52 1068.71 1070.81 1076.36 1078.52 eigval : 1084.07 1087.58 1091.95 1105.64 1119.97 1124.60 eigval : 1128.02 1133.59 1134.25 1141.66 1142.40 1144.61 eigval : 1147.25 1155.91 1167.05 1172.27 1173.87 1178.83 eigval : 1180.02 1181.27 1182.66 1184.62 1190.48 1194.39 eigval : 1197.36 1199.55 1210.20 1220.89 1223.91 1225.37 eigval : 1228.97 1235.27 1235.51 1236.01 1240.65 1240.70 eigval : 1245.97 1250.90 1251.55 1262.13 1266.24 1279.37 eigval : 1281.97 1290.72 1293.11 1300.89 1311.88 1317.02 eigval : 1317.81 1322.98 1324.04 1327.92 1330.36 1331.23 eigval : 1333.67 1336.82 1342.50 1343.08 1346.11 1349.74 eigval : 1352.54 1357.03 1357.95 1364.72 1381.72 1386.25 eigval : 1390.62 1390.74 1415.96 1421.41 1425.58 1437.40 eigval : 1443.26 1443.81 1445.04 1450.03 1456.53 1460.83 eigval : 1461.72 1462.16 1463.63 1467.91 1471.44 1471.74 eigval : 1477.53 1481.58 1486.60 1489.26 1489.84 1496.07 eigval : 1503.98 1525.08 1536.88 1541.43 1556.75 1562.00 eigval : 1564.88 1596.03 1601.37 1603.90 2754.70 2794.72 eigval : 2815.87 2818.53 2821.64 2830.01 2839.24 2858.97 eigval : 2867.28 2905.83 2907.87 2917.24 2933.56 2944.55 eigval : 2947.12 2956.74 2966.50 2967.97 2968.44 2970.58 eigval : 2977.54 2979.38 2989.70 2991.06 2991.89 2999.56 eigval : 3000.59 3005.04 3007.66 3028.70 3031.98 3044.19 eigval : 3045.25 3083.69 3085.81 3090.71 3092.58 3093.18 eigval : 3100.26 3101.43 3102.42 3106.31 3108.07 3111.30 eigval : 3114.08 3203.36 3213.75 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7333955 -19.9567 ... ... ... ... 122 2.0000 -0.4262849 -11.5998 123 2.0000 -0.4257703 -11.5858 124 2.0000 -0.4230768 -11.5125 125 2.0000 -0.4221615 -11.4876 126 2.0000 -0.4200330 -11.4297 127 2.0000 -0.4182185 -11.3803 128 2.0000 -0.4104232 -11.1682 129 2.0000 -0.3911761 -10.6444 130 2.0000 -0.3870969 -10.5334 131 2.0000 -0.3798826 -10.3371 132 2.0000 -0.3705071 -10.0820 133 2.0000 -0.3631893 -9.8829 134 2.0000 -0.3531791 -9.6105 (HOMO) 135 0.0000 -0.3305838 -8.9956 (LUMO) 136 -0.3118555 -8.4860 137 -0.3077561 -8.3745 138 -0.3003116 -8.1719 139 -0.2811644 -7.6509 140 -0.2763514 -7.5199 141 -0.2719363 -7.3998 142 -0.2591980 -7.0531 143 -0.2475114 -6.7351 144 -0.2393463 -6.5129 145 -0.2351030 -6.3975 ... ... ... 260 1.9659451 53.4961 ------------------------------------------------------------- HL-Gap 0.0225953 Eh 0.6149 eV Fermi-level -0.3418814 Eh -9.3031 eV # Z covCN q C6AA α(0) 1 7 N 2.672 -0.279 27.213 7.748 2 42 Mo 5.993 0.469 365.984 39.347 3 7 N 2.672 -0.301 27.760 7.825 4 6 C 3.918 0.018 20.218 6.391 5 6 C 3.844 -0.018 20.861 6.497 6 7 N 3.529 -0.085 22.886 7.105 7 6 C 3.825 -0.015 20.831 6.495 8 6 C 3.801 0.013 20.358 6.424 9 6 C 3.796 -0.018 20.898 6.509 10 6 C 3.927 -0.002 20.559 6.444 11 7 N 2.677 -0.241 26.282 7.614 12 1 H 0.923 0.044 2.397 2.421 13 1 H 0.923 0.051 2.305 2.374 14 1 H 0.924 0.084 1.937 2.177 15 1 H 0.924 0.074 2.047 2.237 16 1 H 0.924 0.075 2.035 2.231 17 1 H 0.924 0.065 2.146 2.291 18 1 H 0.924 0.084 1.938 2.177 19 1 H 0.924 0.081 1.970 2.195 20 1 H 0.923 0.043 2.403 2.424 21 1 H 0.923 0.041 2.433 2.439 22 1 H 0.924 0.093 1.850 2.127 23 1 H 0.924 0.070 2.087 2.259 24 6 C 4.011 0.038 19.862 6.331 25 6 C 3.801 -0.063 21.714 6.635 26 6 C 3.810 -0.078 21.979 6.673 27 6 C 2.958 0.118 25.401 8.267 28 7 N 1.840 -0.295 28.507 7.913 29 6 C 2.897 0.155 24.640 8.139 30 7 N 1.837 -0.278 28.049 7.848 31 6 C 2.991 0.103 25.722 8.319 32 6 C 2.917 -0.040 29.006 8.832 33 6 C 2.917 -0.018 28.465 8.749 34 6 C 2.916 -0.024 28.609 8.771 35 6 C 2.913 -0.033 28.819 8.803 36 6 C 2.977 -0.020 28.496 8.756 37 6 C 3.810 0.009 20.417 6.432 38 6 C 3.800 -0.063 21.714 6.635 39 6 C 3.807 -0.074 21.909 6.663 40 6 C 2.955 0.119 25.376 8.262 41 7 N 1.837 -0.279 28.074 7.852 42 6 C 2.901 0.153 24.677 8.145 43 7 N 1.837 -0.289 28.328 7.887 44 6 C 2.995 0.107 25.622 8.303 45 6 C 2.918 -0.043 29.057 8.840 46 6 C 2.917 -0.020 28.509 8.756 47 6 C 2.916 -0.025 28.628 8.774 48 6 C 2.914 -0.037 28.914 8.817 49 6 C 2.978 -0.022 28.549 8.765 50 6 C 3.795 0.026 20.141 6.391 51 6 C 3.808 -0.059 21.638 6.622 52 6 C 3.813 -0.079 22.000 6.676 53 6 C 2.967 0.116 25.434 8.272 54 7 N 2.635 -0.142 24.083 7.288 55 6 C 2.923 0.152 24.696 8.149 56 7 N 1.838 -0.253 27.445 7.764 57 6 C 2.987 0.108 25.602 8.300 58 6 C 2.918 -0.037 28.930 8.820 59 6 C 2.917 -0.013 28.344 8.730 60 6 C 2.916 -0.019 28.494 8.753 61 6 C 2.914 -0.029 28.714 8.787 62 6 C 2.975 -0.004 28.113 8.697 63 1 H 0.922 0.017 2.786 2.610 64 1 H 0.930 0.050 2.321 2.382 65 1 H 0.924 0.071 2.079 2.255 66 1 H 0.924 0.056 2.246 2.344 67 1 H 0.925 0.066 2.125 2.279 68 1 H 0.924 0.063 2.164 2.301 69 1 H 0.925 0.020 2.733 2.585 70 1 H 0.926 0.059 2.215 2.328 71 1 H 0.926 0.057 2.239 2.340 72 1 H 0.926 0.057 2.236 2.339 73 1 H 0.926 0.058 2.220 2.330 74 1 H 0.924 0.073 2.058 2.243 75 1 H 0.923 0.044 2.397 2.421 76 1 H 0.924 0.056 2.249 2.345 77 1 H 0.924 0.055 2.261 2.351 78 1 H 0.924 0.068 2.106 2.269 79 1 H 0.924 0.076 2.026 2.226 80 1 H 0.925 0.027 2.627 2.535 81 1 H 0.926 0.056 2.242 2.342 82 1 H 0.926 0.057 2.239 2.340 83 1 H 0.926 0.056 2.241 2.341 84 1 H 0.926 0.053 2.278 2.360 85 1 H 0.923 0.034 2.528 2.487 86 1 H 0.922 0.035 2.519 2.482 87 1 H 0.924 0.058 2.217 2.328 88 1 H 0.924 0.052 2.291 2.367 89 1 H 0.924 0.112 1.683 2.029 90 1 H 0.925 0.074 2.039 2.233 91 1 H 0.925 0.067 2.124 2.279 92 1 H 0.926 0.067 2.123 2.278 93 1 H 0.926 0.071 2.073 2.252 94 1 H 0.926 0.071 2.074 2.252 95 1 H 0.926 0.068 2.112 2.272 96 7 N 1.837 -0.338 29.633 8.067 97 7 N 2.725 -0.076 22.710 7.078 98 1 H 0.860 0.148 1.417 1.865 99 1 H 0.860 0.150 1.400 1.854 Mol. C6AA /au·bohr⁶ : 118159.765886 Mol. C8AA /au·bohr⁸ : 3153795.776186 Mol. α(0) /au : 543.158381 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 3.209 -- 24 C 1.036 8 C 1.015 2 Mo 0.915 2 42 Mo 7.142 -- 96 N 1.654 11 N 1.098 3 N 0.942 1 N 0.915 54 N 0.533 6 N 0.494 97 N 0.282 3 7 N 3.256 -- 50 C 1.017 4 C 1.007 2 Mo 0.942 96 N 0.112 4 6 C 3.987 -- 3 N 1.007 5 C 0.990 20 H 0.958 21 H 0.942 5 6 C 3.961 -- 4 C 0.990 23 H 0.963 6 N 0.960 22 H 0.947 6 7 N 3.532 -- 7 C 0.969 9 C 0.965 5 C 0.960 2 Mo 0.494 7 6 C 3.964 -- 8 C 0.978 6 N 0.969 15 H 0.964 14 H 0.953 8 6 C 3.987 -- 1 N 1.015 7 C 0.978 13 H 0.956 12 H 0.952 9 6 C 3.960 -- 10 C 0.965 6 N 0.965 19 H 0.962 18 H 0.956 10 6 C 3.985 -- 11 N 1.018 9 C 0.965 16 H 0.957 17 H 0.940 11 7 N 3.331 -- 2 Mo 1.098 10 C 1.018 37 C 1.010 12 1 H 0.997 -- 8 C 0.952 13 1 H 0.996 -- 8 C 0.956 14 1 H 0.992 -- 7 C 0.953 15 1 H 0.993 -- 7 C 0.964 16 1 H 0.994 -- 10 C 0.957 17 1 H 0.995 -- 10 C 0.940 18 1 H 0.992 -- 9 C 0.956 19 1 H 0.992 -- 9 C 0.962 20 1 H 0.996 -- 4 C 0.958 21 1 H 0.996 -- 4 C 0.942 22 1 H 0.991 -- 5 C 0.947 23 1 H 0.994 -- 5 C 0.963 24 6 C 3.987 -- 1 N 1.036 25 C 0.971 63 H 0.943 64 H 0.878 25 6 C 3.984 -- 26 C 0.977 66 H 0.975 24 C 0.971 65 H 0.967 26 6 C 3.993 -- 27 C 1.018 25 C 0.977 68 H 0.968 67 H 0.961 27 6 C 3.965 -- 28 N 1.479 36 C 1.251 26 C 1.018 28 7 N 3.047 -- 27 C 1.479 29 C 1.320 29 6 C 3.971 -- 30 N 1.545 28 N 1.320 69 H 0.955 30 7 N 3.055 -- 29 C 1.545 31 C 1.267 31 6 C 3.978 -- 32 C 1.275 30 N 1.267 36 C 1.239 32 6 C 3.989 -- 33 C 1.555 31 C 1.275 70 H 0.966 35 C 0.118 33 6 C 3.988 -- 32 C 1.555 34 C 1.321 71 H 0.969 34 6 C 3.990 -- 35 C 1.556 33 C 1.321 72 H 0.969 35 6 C 3.990 -- 34 C 1.556 36 C 1.280 73 H 0.963 32 C 0.118 36 6 C 3.990 -- 35 C 1.280 27 C 1.251 31 C 1.239 37 6 C 3.981 -- 11 N 1.010 38 C 0.979 75 H 0.946 74 H 0.933 38 6 C 3.989 -- 39 C 1.006 37 C 0.979 77 H 0.973 76 H 0.971 39 6 C 3.994 -- 40 C 1.019 38 C 1.006 78 H 0.953 79 H 0.934 40 6 C 3.964 -- 41 N 1.489 49 C 1.234 39 C 1.019 41 7 N 3.057 -- 40 C 1.489 42 C 1.313 42 6 C 3.971 -- 43 N 1.549 41 N 1.313 80 H 0.954 43 7 N 3.052 -- 42 C 1.549 44 C 1.261 44 6 C 3.978 -- 45 C 1.275 43 N 1.261 49 C 1.247 45 6 C 3.990 -- 46 C 1.554 44 C 1.275 81 H 0.967 48 C 0.118 46 6 C 3.988 -- 45 C 1.554 47 C 1.323 82 H 0.969 47 6 C 3.990 -- 48 C 1.553 46 C 1.323 83 H 0.969 48 6 C 3.990 -- 47 C 1.553 49 C 1.285 84 H 0.964 45 C 0.118 49 6 C 3.989 -- 48 C 1.285 44 C 1.247 40 C 1.234 50 6 C 3.987 -- 3 N 1.017 51 C 1.001 86 H 0.953 85 H 0.952 51 6 C 3.988 -- 50 C 1.001 87 H 0.974 52 C 0.959 88 H 0.954 52 6 C 3.987 -- 53 C 1.023 90 H 0.967 51 C 0.959 89 H 0.904 53 6 C 3.954 -- 54 N 1.389 62 C 1.256 52 C 1.023 54 7 N 3.486 -- 53 C 1.389 55 C 1.248 2 Mo 0.533 55 6 C 3.970 -- 56 N 1.588 54 N 1.248 91 H 0.918 56 7 N 3.067 -- 55 C 1.588 57 C 1.239 57 6 C 3.969 -- 58 C 1.294 56 N 1.239 62 C 1.228 58 6 C 3.985 -- 59 C 1.534 57 C 1.294 92 H 0.965 61 C 0.112 59 6 C 3.970 -- 58 C 1.534 60 C 1.328 93 H 0.967 60 6 C 3.985 -- 61 C 1.549 59 C 1.328 94 H 0.967 61 6 C 3.974 -- 60 C 1.549 62 C 1.279 95 H 0.958 58 C 0.112 62 6 C 3.987 -- 61 C 1.279 53 C 1.256 57 C 1.228 63 1 H 0.999 -- 24 C 0.943 64 1 H 0.996 -- 24 C 0.878 65 1 H 0.994 -- 25 C 0.967 66 1 H 0.995 -- 25 C 0.975 67 1 H 0.995 -- 26 C 0.961 68 1 H 0.995 -- 26 C 0.968 69 1 H 0.999 -- 29 C 0.955 70 1 H 0.996 -- 32 C 0.966 71 1 H 0.996 -- 33 C 0.969 72 1 H 0.996 -- 34 C 0.969 73 1 H 0.997 -- 35 C 0.963 74 1 H 0.994 -- 37 C 0.933 75 1 H 0.996 -- 37 C 0.946 76 1 H 0.996 -- 38 C 0.971 77 1 H 0.996 -- 38 C 0.973 78 1 H 0.995 -- 39 C 0.953 79 1 H 0.993 -- 39 C 0.934 80 1 H 0.998 -- 42 C 0.954 81 1 H 0.996 -- 45 C 0.967 82 1 H 0.996 -- 46 C 0.969 83 1 H 0.996 -- 47 C 0.969 84 1 H 0.997 -- 48 C 0.964 85 1 H 0.993 -- 50 C 0.952 86 1 H 0.994 -- 50 C 0.953 87 1 H 0.995 -- 51 C 0.974 88 1 H 0.997 -- 51 C 0.954 89 1 H 0.986 -- 52 C 0.904 90 1 H 0.994 -- 52 C 0.967 91 1 H 0.994 -- 55 C 0.918 92 1 H 0.995 -- 58 C 0.965 93 1 H 0.994 -- 59 C 0.967 94 1 H 0.994 -- 60 C 0.967 95 1 H 0.995 -- 61 C 0.958 96 7 N 3.200 -- 2 Mo 1.654 97 N 1.273 3 N 0.112 97 7 N 3.440 -- 96 N 1.273 99 H 0.930 98 H 0.930 2 Mo 0.282 98 1 H 0.972 -- 97 N 0.930 99 1 H 0.972 -- 97 N 0.930 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -7.285 5.374 9.128 full: -7.374 4.984 8.929 32.044 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 4.991 -49.913 -28.032 -89.085 65.498 23.041 q+dip: 3.456 -45.570 -27.797 -87.389 57.036 24.341 full: 3.705 -45.059 -23.799 -89.142 61.448 20.094 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 779.8321424 center of mass at/Å : -5.7094050 3.1826197 4.1307930 moments of inertia/u·Å² : 0.7082990E+04 0.9224062E+04 0.1306673E+05 rotational constants/cm⁻¹ : 0.2380016E-02 0.1827571E-02 0.1290118E-02 * 103 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0289741 (max) 2 42 Mo 3 7 N 1.9522751 3 7 N 4 6 C 1.4553611 4 6 C 5 6 C 1.5196357 5 6 C 6 7 N 1.4700570 6 7 N 7 6 C 1.4656475 1 7 N 8 6 C 1.4431846 7 6 C 8 6 C 1.5361598 6 7 N 9 6 C 1.4734550 9 6 C 10 6 C 1.5380807 2 42 Mo 11 7 N 1.9592103 10 6 C 11 7 N 1.4416353 8 6 C 12 1 H 1.1018960 8 6 C 13 1 H 1.1006941 7 6 C 14 1 H 1.0925385 7 6 C 15 1 H 1.0972927 10 6 C 16 1 H 1.0928174 10 6 C 17 1 H 1.0968282 9 6 C 18 1 H 1.0927569 9 6 C 19 1 H 1.0936668 4 6 C 20 1 H 1.1009367 4 6 C 21 1 H 1.1026498 5 6 C 22 1 H 1.0904215 5 6 C 23 1 H 1.0965374 1 7 N 24 6 C 1.4278940 24 6 C 25 6 C 1.5433892 25 6 C 26 6 C 1.5394121 27 6 C 28 7 N 1.3189774 28 7 N 29 6 C 1.3383512 29 6 C 30 7 N 1.2990717 30 7 N 31 6 C 1.3535788 31 6 C 32 6 C 1.4089888 32 6 C 33 6 C 1.3678565 33 6 C 34 6 C 1.4050399 34 6 C 35 6 C 1.3679643 27 6 C 36 6 C 1.4197098 31 6 C 36 6 C 1.4243373 35 6 C 36 6 C 1.4099824 11 7 N 37 6 C 1.4461959 37 6 C 38 6 C 1.5410910 38 6 C 39 6 C 1.5272301 40 6 C 41 7 N 1.3148822 41 7 N 42 6 C 1.3394975 42 6 C 43 7 N 1.2978112 43 7 N 44 6 C 1.3540501 44 6 C 45 6 C 1.4080409 45 6 C 46 6 C 1.3674805 46 6 C 47 6 C 1.4038206 47 6 C 48 6 C 1.3682442 40 6 C 49 6 C 1.4259066 44 6 C 49 6 C 1.4216823 48 6 C 49 6 C 1.4090846 3 7 N 50 6 C 1.4480422 50 6 C 51 6 C 1.5184603 52 6 C 53 6 C 1.4875878 53 6 C 54 7 N 1.3335238 54 7 N 55 6 C 1.3553715 55 6 C 56 7 N 1.2889187 56 7 N 57 6 C 1.3543499 57 6 C 58 6 C 1.4035253 58 6 C 59 6 C 1.3698665 59 6 C 60 6 C 1.4028348 60 6 C 61 6 C 1.3692227 53 6 C 62 6 C 1.4199038 57 6 C 62 6 C 1.4231470 61 6 C 62 6 C 1.4111034 24 6 C 63 1 H 1.1081872 24 6 C 64 1 H 1.1044391 25 6 C 65 1 H 1.0917959 25 6 C 66 1 H 1.0904992 26 6 C 67 1 H 1.0897895 26 6 C 68 1 H 1.0903975 29 6 C 69 1 H 1.0842777 32 6 C 70 1 H 1.0786291 33 6 C 71 1 H 1.0796485 34 6 C 72 1 H 1.0795874 35 6 C 73 1 H 1.0784762 37 6 C 74 1 H 1.0910950 37 6 C 75 1 H 1.1020807 38 6 C 76 1 H 1.0913604 38 6 C 77 1 H 1.0907026 39 6 C 78 1 H 1.0928959 39 6 C 79 1 H 1.0940492 42 6 C 80 1 H 1.0846152 45 6 C 81 1 H 1.0786846 46 6 C 82 1 H 1.0798173 47 6 C 83 1 H 1.0796811 48 6 C 84 1 H 1.0786090 50 6 C 85 1 H 1.1032174 50 6 C 86 1 H 1.1049967 51 6 C 87 1 H 1.0909376 51 6 C 88 1 H 1.0931681 52 6 C 89 1 H 1.0949930 52 6 C 90 1 H 1.0860577 55 6 C 91 1 H 1.0831182 58 6 C 92 1 H 1.0782643 59 6 C 93 1 H 1.0791682 60 6 C 94 1 H 1.0792696 61 6 C 95 1 H 1.0774375 2 42 Mo 96 7 N 1.7739889 96 7 N 97 7 N 1.2914551 97 7 N 98 1 H 1.0207387 (min) 97 7 N 99 1 H 1.0213008 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0904218 1.1081872 1.0774375 6 C 6 C 30 1.4386263 1.5433892 1.3674805 1 H 7 N 2 1.0210198 1.0213008 1.0207387 6 C 7 N 21 1.3818979 1.4734550 1.2889187 7 N 7 N 1 1.2914551 1.2914551 1.2914551 7 N 42 Mo 4 1.9286121 2.0289741 1.7739889 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 13.35 17.34 17.56 20.30 24.81 31.05 eigval : 33.18 40.85 49.18 58.72 60.46 70.89 eigval : 76.90 77.93 81.15 93.97 96.41 103.64 eigval : 115.05 125.39 135.21 142.50 154.14 159.08 eigval : 163.55 164.79 183.31 189.77 194.39 198.93 eigval : 207.37 213.32 220.35 225.14 227.70 234.95 eigval : 253.32 260.05 273.79 282.53 296.82 307.69 eigval : 318.87 327.87 333.39 347.24 359.12 374.55 eigval : 383.52 390.57 399.49 403.15 407.32 412.56 eigval : 419.99 423.20 424.30 426.24 429.11 432.69 eigval : 442.30 444.58 456.66 463.03 468.30 485.08 eigval : 487.47 492.80 500.25 501.26 506.92 508.25 eigval : 518.58 528.66 534.70 544.94 554.41 566.33 eigval : 577.18 581.84 587.08 588.95 593.61 606.41 eigval : 626.26 640.07 644.20 653.46 718.40 721.32 eigval : 735.78 750.96 755.28 762.21 766.11 767.32 eigval : 769.63 797.94 805.03 805.48 807.10 813.08 eigval : 825.47 834.88 862.18 867.75 869.72 872.82 eigval : 878.13 879.03 882.81 886.20 891.60 898.25 eigval : 901.75 902.67 909.93 916.05 917.08 920.04 eigval : 922.85 931.63 932.35 932.90 935.78 957.87 eigval : 961.97 968.62 977.39 980.21 1005.69 1010.85 eigval : 1019.91 1022.74 1029.05 1040.54 1045.44 1055.74 eigval : 1058.02 1066.52 1068.71 1070.81 1076.36 1078.52 eigval : 1084.07 1087.58 1091.95 1105.64 1119.97 1124.60 eigval : 1128.02 1133.59 1134.25 1141.66 1142.40 1144.61 eigval : 1147.25 1155.91 1167.05 1172.27 1173.87 1178.83 eigval : 1180.02 1181.27 1182.66 1184.62 1190.48 1194.39 eigval : 1197.36 1199.55 1210.20 1220.89 1223.91 1225.37 eigval : 1228.97 1235.27 1235.51 1236.01 1240.65 1240.70 eigval : 1245.97 1250.90 1251.55 1262.13 1266.24 1279.37 eigval : 1281.97 1290.72 1293.11 1300.89 1311.88 1317.02 eigval : 1317.81 1322.98 1324.04 1327.92 1330.36 1331.23 eigval : 1333.67 1336.82 1342.50 1343.08 1346.11 1349.74 eigval : 1352.54 1357.03 1357.95 1364.72 1381.72 1386.25 eigval : 1390.62 1390.74 1415.96 1421.41 1425.58 1437.40 eigval : 1443.26 1443.81 1445.04 1450.03 1456.53 1460.83 eigval : 1461.72 1462.16 1463.63 1467.91 1471.44 1471.74 eigval : 1477.53 1481.58 1486.60 1489.26 1489.84 1496.07 eigval : 1503.98 1525.08 1536.88 1541.43 1556.75 1562.00 eigval : 1564.88 1596.03 1601.37 1603.90 2754.70 2794.72 eigval : 2815.87 2818.53 2821.64 2830.01 2839.24 2858.97 eigval : 2867.28 2905.83 2907.87 2917.24 2933.56 2944.55 eigval : 2947.12 2956.74 2966.50 2967.97 2968.44 2970.58 eigval : 2977.54 2979.38 2989.70 2991.06 2991.89 2999.56 eigval : 3000.59 3005.04 3007.66 3028.70 3031.98 3044.19 eigval : 3045.25 3083.69 3085.81 3090.71 3092.58 3093.18 eigval : 3100.26 3101.43 3102.42 3106.31 3108.07 3111.30 eigval : 3114.08 3203.36 3213.75 reduced masses (amu) 1: 16.69 2: 21.24 3: 14.82 4: 17.48 5: 11.86 6: 24.93 7: 12.68 8: 12.29 9: 15.30 10: 12.70 11: 12.28 12: 11.81 13: 12.04 14: 13.39 15: 12.71 16: 14.74 17: 11.20 18: 12.83 19: 13.31 20: 10.46 21: 11.62 22: 14.47 23: 12.72 24: 17.72 25: 14.31 26: 15.62 27: 12.87 28: 15.09 29: 10.93 30: 13.13 31: 11.46 32: 11.91 33: 10.49 34: 16.00 35: 17.02 36: 14.94 37: 14.83 38: 9.63 39: 11.26 40: 12.39 41: 12.95 42: 12.36 43: 14.92 44: 20.50 45: 28.19 46: 18.71 47: 9.75 48: 17.45 49: 12.34 50: 9.97 51: 11.59 52: 11.78 53: 16.28 54: 9.52 55: 10.69 56: 10.60 57: 9.70 58: 10.44 59: 10.43 60: 9.59 61: 9.81 62: 9.67 63: 10.03 64: 8.81 65: 13.39 66: 10.08 67: 8.82 68: 10.02 69: 10.79 70: 11.69 71: 10.10 72: 11.79 73: 11.02 74: 11.36 75: 14.71 76: 12.19 77: 11.91 78: 12.28 79: 11.20 80: 10.35 81: 14.92 82: 11.57 83: 10.66 84: 11.29 85: 12.42 86: 19.15 87: 17.71 88: 16.19 89: 13.03 90: 10.97 91: 10.88 92: 10.69 93: 11.08 94: 9.87 95: 10.05 96: 9.10 97: 10.45 98: 10.20 99: 11.17 100: 11.17 101: 5.68 102: 4.66 103: 4.19 104: 6.28 105: 11.38 106: 11.29 107: 10.78 108: 6.80 109: 6.13 110: 5.84 111: 5.22 112: 4.45 113: 5.02 114: 6.12 115: 3.87 116: 8.20 117: 7.80 118: 10.60 119: 9.70 120: 5.89 121: 4.18 122: 4.19 123: 8.07 124: 4.23 125: 4.09 126: 3.93 127: 7.93 128: 3.58 129: 3.74 130: 8.14 131: 3.49 132: 8.05 133: 8.07 134: 7.48 135: 8.57 136: 8.67 137: 7.52 138: 8.11 139: 8.80 140: 8.69 141: 8.61 142: 8.98 143: 8.62 144: 7.61 145: 8.54 146: 6.64 147: 6.33 148: 6.32 149: 8.52 150: 8.71 151: 7.72 152: 7.71 153: 7.21 154: 6.76 155: 8.17 156: 8.39 157: 7.12 158: 8.07 159: 4.12 160: 6.28 161: 6.10 162: 6.12 163: 5.27 164: 5.18 165: 5.18 166: 7.71 167: 7.77 168: 6.72 169: 3.06 170: 5.24 171: 2.83 172: 3.34 173: 8.61 174: 8.33 175: 4.06 176: 5.95 177: 4.59 178: 3.39 179: 5.08 180: 5.96 181: 5.08 182: 4.87 183: 4.89 184: 4.33 185: 5.02 186: 5.07 187: 3.71 188: 4.10 189: 3.90 190: 3.32 191: 3.18 192: 8.47 193: 4.02 194: 3.99 195: 3.91 196: 6.21 197: 7.88 198: 3.80 199: 3.49 200: 10.06 201: 4.68 202: 8.40 203: 3.97 204: 7.79 205: 4.31 206: 4.06 207: 8.84 208: 4.34 209: 4.77 210: 3.89 211: 7.67 212: 9.32 213: 9.24 214: 9.44 215: 4.29 216: 10.59 217: 10.92 218: 10.91 219: 13.41 220: 3.86 221: 6.67 222: 9.33 223: 5.42 224: 6.05 225: 6.23 226: 1.95 227: 3.88 228: 2.86 229: 8.51 230: 2.04 231: 2.72 232: 1.96 233: 3.00 234: 2.54 235: 2.39 236: 1.89 237: 9.02 238: 10.23 239: 2.21 240: 2.03 241: 1.94 242: 11.49 243: 11.78 244: 11.85 245: 12.21 246: 12.10 247: 12.12 248: 11.57 249: 11.47 250: 11.49 251: 1.76 252: 1.90 253: 1.87 254: 1.85 255: 1.72 256: 1.72 257: 1.49 258: 1.45 259: 1.51 260: 1.74 261: 1.74 262: 1.75 263: 1.73 264: 1.87 265: 1.77 266: 1.70 267: 1.62 268: 1.71 269: 1.84 270: 1.77 271: 1.80 272: 1.88 273: 1.64 274: 1.66 275: 1.73 276: 1.63 277: 1.75 278: 1.73 279: 1.69 280: 1.77 281: 1.77 282: 1.76 283: 1.78 284: 1.77 285: 1.77 286: 1.82 287: 1.82 288: 1.78 289: 1.83 290: 1.87 291: 1.88 292: 1.89 293: 1.89 294: 1.86 295: 1.89 296: 1.89 297: 1.59 IR intensities (km·mol⁻¹) 1: 1.52 2: 1.64 3: 0.99 4: 1.01 5: 0.26 6: 1.94 7: 0.42 8: 0.49 9: 0.55 10: 0.76 11: 0.65 12: 1.27 13: 0.85 14: 4.61 15: 1.89 16: 1.67 17: 1.09 18: 0.86 19: 1.66 20: 1.27 21: 2.74 22: 1.90 23: 7.08 24: 0.07 25: 0.98 26: 2.52 27: 0.93 28: 0.56 29: 1.16 30: 0.31 31: 0.19 32: 0.51 33: 2.78 34: 2.13 35: 1.28 36: 1.25 37: 2.18 38: 2.45 39: 3.25 40: 1.14 41: 1.85 42: 1.74 43: 7.75 44: 8.58 45: 13.58 46: 0.96 47: 2.64 48: 4.52 49: 13.45 50: 3.84 51: 2.18 52: 2.70 53: 60.34 54: 8.97 55: 10.50 56: 28.78 57: 14.28 58: 17.85 59: 3.04 60: 13.36 61: 12.09 62: 36.62 63: 2.11 64: 34.20 65: 97.64 66: 78.44 67:136.44 68: 17.41 69: 82.17 70: 11.79 71: 10.98 72: 7.73 73: 4.54 74: 4.75 75: 17.32 76: 1.65 77: 6.78 78: 2.65 79: 27.02 80: 0.56 81: 18.98 82: 6.51 83: 9.21 84: 14.05 85: 5.39 86: 28.54 87: 7.50 88: 13.21 89: 21.44 90: 21.10 91: 3.46 92: 7.80 93: 3.17 94: 3.47 95: 9.08 96: 18.59 97: 13.29 98: 1.81 99: 29.47 100: 8.88 101: 73.23 102: 18.28 103: 42.82 104: 26.33 105: 1.16 106: 2.26 107: 0.13 108: 11.54 109: 46.44 110: 0.21 111: 9.45 112: 2.59 113: 7.82 114: 8.56 115: 1.18 116: 11.62 117: 3.88 118: 22.24 119: 24.29 120: 4.06 121: 3.59 122: 1.96 123: 11.13 124: 1.31 125: 0.34 126: 0.14 127: 12.56 128: 0.15 129: 1.79 130: 45.10 131: 0.13 132: 44.11 133: 13.94 134: 4.35 135: 9.42 136: 22.23 137: 4.27 138: 15.70 139: 6.33 140: 28.36 141: 5.59 142: 7.93 143: 6.43 144: 5.25 145: 3.83 146: 0.21 147: 2.07 148: 12.75 149: 13.05 150: 38.45 151: 24.28 152: 27.80 153: 1.36 154: 1.00 155: 22.90 156: 7.96 157: 11.65 158: 4.87 159: 0.58 160: 5.49 161: 2.92 162: 35.84 163: 2.24 164: 8.20 165: 14.34 166: 21.77 167: 46.21 168: 19.66 169: 5.03 170: 5.90 171: 0.98 172: 10.17 173: 3.56 174: 1.45 175: 26.06 176: 9.49 177: 16.84 178: 13.01 179: 2.94 180: 6.91 181: 8.44 182: 7.64 183: 0.23 184: 7.04 185: 0.96 186: 10.10 187: 30.39 188: 10.99 189: 10.49 190: 6.53 191: 5.12 192: 17.59 193: 2.16 194: 34.98 195: 6.15 196: 6.65 197: 1.51 198: 0.61 199: 4.10 200: 3.07 201: 2.30 202: 49.55 203: 19.97 204: 6.71 205: 10.75 206: 19.09 207: 25.74 208: 14.56 209: 13.94 210: 4.27 211: 11.47 212: 9.79 213: 51.88 214: 24.46 215: 2.64 216: 37.57 217: 62.41 218: 52.80 219:257.04 220: 26.33 221: 48.51 222: 9.08 223: 19.82 224: 8.50 225: 4.39 226: 14.81 227: 4.04 228: 33.97 229:144.61 230: 1.27 231: 10.42 232: 3.26 233: 18.22 234: 9.54 235: 8.17 236: 4.43 237: 99.51 238:105.54 239: 3.68 240: 0.69 241: 5.53 242: 6.08 243: 47.75 244: 59.69 245: 91.36 246:279.40 247:255.32 248: 4.76 249: 1.05 250: 0.65 251:106.61 252: 82.16 253: 27.65 254: 65.31 255: 50.43 256:107.93 257:211.42 258:147.83 259:220.28 260: 12.23 261: 60.63 262: 94.66 263: 8.21 264: 12.27 265: 36.74 266: 28.42 267: 23.64 268: 5.10 269: 12.68 270: 18.53 271: 38.02 272: 13.90 273: 41.93 274: 10.32 275: 88.99 276: 60.06 277: 53.39 278: 10.74 279: 41.85 280: 72.70 281: 57.74 282: 6.35 283: 6.11 284: 2.98 285: 2.66 286: 18.84 287: 14.75 288: 1.44 289: 8.05 290: 37.21 291: 37.90 292: 22.64 293: 17.09 294: 25.09 295: 13.81 296: 7.51 297: 6.59 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 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 ................................................... : SETUP : :.................................................: : # frequencies 291 : : # 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 13.35 -2.21739 ( 0.51%) -1.44773 ( 99.49%) -1.45162 2 17.34 -2.06263 ( 1.42%) -1.37032 ( 98.58%) -1.38018 3 17.56 -2.05487 ( 1.50%) -1.36644 ( 98.50%) -1.37676 4 20.30 -1.96911 ( 2.65%) -1.32353 ( 97.35%) -1.34061 5 24.81 -1.85038 ( 5.72%) -1.26411 ( 94.28%) -1.29763 6 31.05 -1.71776 ( 12.94%) -1.19770 ( 87.06%) -1.26501 7 33.18 -1.67854 ( 16.24%) -1.17806 ( 83.76%) -1.25931 8 40.85 -1.55553 ( 30.83%) -1.11639 ( 69.17%) -1.25177 9 49.18 -1.44601 ( 48.35%) -1.06142 ( 51.65%) -1.24738 10 58.72 -1.34155 ( 65.55%) -1.00889 ( 34.45%) -1.22695 11 60.46 -1.32440 ( 68.13%) -1.00026 ( 31.87%) -1.22111 12 70.89 -1.23093 ( 80.16%) -0.95313 ( 19.84%) -1.17581 13 76.90 -1.18317 ( 84.84%) -0.92900 ( 15.16%) -1.14464 14 77.93 -1.17540 ( 85.51%) -0.92507 ( 14.49%) -1.13913 15 81.15 -1.15168 ( 87.41%) -0.91306 ( 12.59%) -1.12163 16 93.97 -1.06607 ( 92.58%) -0.86962 ( 7.42%) -1.05150 17 96.41 -1.05118 ( 93.25%) -0.86204 ( 6.75%) -1.03842 18 103.64 -1.00917 ( 94.86%) -0.84063 ( 5.14%) -1.00050 19 115.05 -0.94869 ( 96.56%) -0.80968 ( 3.44%) -0.94390 20 125.39 -0.89910 ( 97.53%) -0.78419 ( 2.47%) -0.89627 21 135.21 -0.85587 ( 98.16%) -0.76185 ( 1.84%) -0.85415 22 142.50 -0.82590 ( 98.51%) -0.74630 ( 1.49%) -0.82471 23 154.14 -0.78128 ( 98.91%) -0.72302 ( 1.09%) -0.78065 24 159.08 -0.76346 ( 99.03%) -0.71368 ( 0.97%) -0.76298 25 163.55 -0.74786 ( 99.13%) -0.70547 ( 0.87%) -0.74750 26 164.79 -0.74359 ( 99.16%) -0.70323 ( 0.84%) -0.74325 27 183.31 -0.68409 ( 99.45%) -0.67169 ( 0.55%) -0.68402 28 189.77 -0.66489 ( 99.52%) -0.66142 ( 0.48%) -0.66487 29 194.39 -0.65163 ( 99.56%) -0.65430 ( 0.44%) -0.65164 30 198.93 -0.63894 ( 99.60%) -0.64747 ( 0.40%) -0.63897 31 207.37 -0.61619 ( 99.66%) -0.63515 ( 0.34%) -0.61625 32 213.32 -0.60079 ( 99.70%) -0.62677 ( 0.30%) -0.60087 33 220.35 -0.58325 ( 99.74%) -0.61717 ( 0.26%) -0.58334 34 225.14 -0.57165 ( 99.76%) -0.61079 ( 0.24%) -0.57175 35 227.70 -0.56560 ( 99.77%) -0.60745 ( 0.23%) -0.56569 36 234.95 -0.54884 ( 99.80%) -0.59816 ( 0.20%) -0.54894 37 253.32 -0.50905 ( 99.85%) -0.57586 ( 0.15%) -0.50915 38 260.05 -0.49536 ( 99.86%) -0.56809 ( 0.14%) -0.49546 39 273.79 -0.46873 ( 99.89%) -0.55283 ( 0.11%) -0.46883 40 282.53 -0.45268 ( 99.90%) -0.54353 ( 0.10%) -0.45277 41 296.82 -0.42778 ( 99.92%) -0.52891 ( 0.08%) -0.42786 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.821E+21 27614.692 172.701 171.194 ROT 0.706E+08 888.752 2.981 38.895 INT 0.579E+29 28503.445 175.682 210.089 TR 0.211E+29 1481.254 4.968 45.819 TOT 29984.6988 180.6500 255.9088 1070.7226 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.477837E-01 0.848868E+00 0.121591E+00 0.727278E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -143.785796719695 Eh :: ::.................................................:: :: total energy -144.513074404000 Eh :: :: zero point energy 0.801084571081 Eh :: :: G(RRHO) w/o ZPVE -0.073806886777 Eh :: :: G(RRHO) contrib. 0.727277684305 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -144.513074404000 Eh | | TOTAL ENTHALPY -143.664206173870 Eh | | TOTAL FREE ENERGY -143.785796719695 Eh | | GRADIENT NORM 0.000337347268 Eh/α | | HOMO-LUMO GAP 0.614850387730 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:18.504 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 40.098 sec * cpu-time: 0 d, 0 h, 7 min, 55.912 sec * ratio c/w: 11.869 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.198 sec * cpu-time: 0 d, 0 h, 0 min, 2.361 sec * ratio c/w: 11.927 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 21.033 sec * cpu-time: 0 d, 0 h, 4 min, 12.301 sec * ratio c/w: 11.996 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 18.641 sec * cpu-time: 0 d, 0 h, 3 min, 38.874 sec * ratio c/w: 11.742 speedup