----------------------------------------------------------- | ===================== | | 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 12:34:32.273 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node317 coordinate file : orca.xyz omp threads : 12 ######################################################################## [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 265 : : # atomic orbitals 264 : : # shells 152 : : # electrons 281 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -154.8222470 -0.154822E+03 0.574E+00 0.19 0.0 T 2 -154.2407347 0.581512E+00 0.551E+00 0.03 1.0 T 3 -156.2571219 -0.201639E+01 0.289E+00 0.07 1.0 T 4 -156.2715936 -0.144716E-01 0.205E+00 0.10 1.0 T 5 -156.2949828 -0.233892E-01 0.665E-01 0.06 1.0 T 6 -156.3002439 -0.526110E-02 0.621E-01 0.10 1.0 T 7 -156.3075797 -0.733582E-02 0.259E-01 0.12 1.0 T 8 -156.3099893 -0.240960E-02 0.198E-01 0.06 1.0 T 9 -156.3102723 -0.283034E-03 0.205E-01 0.08 1.0 T 10 -156.3147220 -0.444964E-02 0.122E-01 0.07 1.0 T 11 -156.3157082 -0.986227E-03 0.570E-02 0.08 1.0 T 12 -156.3157333 -0.250798E-04 0.486E-02 0.07 1.0 T 13 -156.3160059 -0.272644E-03 0.126E-02 0.07 1.0 T 14 -156.3160166 -0.106463E-04 0.887E-03 0.07 1.1 T 15 -156.3160244 -0.787847E-05 0.418E-03 0.07 2.4 T 16 -156.3160248 -0.404609E-06 0.306E-03 0.07 3.3 T 17 -156.3160260 -0.114359E-05 0.107E-03 0.07 9.5 T 18 -156.3160260 -0.235552E-07 0.732E-04 0.07 13.9 T 19 -156.3160260 -0.403781E-07 0.404E-04 0.07 25.1 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7442170 -20.2512 ... ... ... ... 135 2.0000 -0.3997705 -10.8783 136 2.0000 -0.3962007 -10.7812 137 2.0000 -0.3822221 -10.4008 138 2.0000 -0.3767959 -10.2531 139 2.0000 -0.3761193 -10.2347 140 2.0000 -0.3744862 -10.1903 141 0.7876 -0.3058325 -8.3221 (HOMO) 142 0.1812 -0.3031551 -8.2493 (LUMO) 143 0.0312 -0.3013236 -8.1994 144 -0.2888035 -7.8587 145 -0.2802695 -7.6265 146 -0.2713146 -7.3828 ... ... ... 264 1.5084749 41.0477 ------------------------------------------------------------- HL-Gap 0.0026775 Eh 0.0729 eV Fermi-level -0.3223735 Eh -8.7722 eV SCC (total) 0 d, 0 h, 0 min, 0.855 sec SCC setup ... 0 min, 0.006 sec ( 0.689%) Dispersion ... 0 min, 0.005 sec ( 0.574%) classical contributions ... 0 min, 0.001 sec ( 0.071%) integral evaluation ... 0 min, 0.023 sec ( 2.695%) iterations ... 0 min, 0.735 sec ( 85.976%) molecular gradient ... 0 min, 0.084 sec ( 9.868%) printout ... 0 min, 0.001 sec ( 0.120%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.441961310211 Eh :: :: total w/o Gsasa/hb -154.398126307289 Eh :: :: gradient norm 0.105863731491 Eh/a0 :: :: HOMO-LUMO gap 0.072858060591 eV :: ::.................................................:: :: SCC energy -156.316026046744 Eh :: :: -> isotropic ES 0.273465290275 Eh :: :: -> anisotropic ES 0.005965200966 Eh :: :: -> anisotropic XC 0.107702404282 Eh :: :: -> dispersion -0.146413768618 Eh :: :: -> Gsolv -0.113107830720 Eh :: :: -> Gelec -0.069272827798 Eh :: :: -> Gsasa -0.048358882794 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.864243945959 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000004 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 291 : : ANC micro-cycles 20 : : degrees of freedom 285 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9810746800022276E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010081 0.010187 0.010245 0.010309 0.010445 0.010521 0.010780 0.010806 0.010866 0.010981 0.011309 Highest eigenvalues 2.150685 2.154517 2.157624 2.184793 2.196505 2.202100 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -156.3160261 -0.156316E+03 0.187E-04 0.07 0.0 T 2 -156.3160259 0.174774E-06 0.101E-03 0.07 10.0 T 3 -156.3160261 -0.178729E-06 0.112E-04 0.07 90.8 T 4 -156.3160261 -0.767074E-09 0.516E-05 0.07 196.6 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.074 sec * total energy : -154.4419613 Eh change -0.1587227E-07 Eh gradient norm : 0.1058647 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3571011 α lambda -0.2309630E-01 maximum displ.: 0.1030026 α in ANC's #56, #179, #35, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -156.4189966 -0.156419E+03 0.195E-01 0.06 0.0 T 2 -156.4090667 0.992990E-02 0.350E-01 0.14 1.0 T 3 -156.4110284 -0.196173E-02 0.247E-01 0.04 1.0 T 4 -156.4165053 -0.547695E-02 0.187E-01 0.11 1.0 T 5 -156.4194671 -0.296179E-02 0.880E-02 0.06 1.0 T 6 -156.4187015 0.765602E-03 0.901E-02 0.07 1.0 T 7 -156.4199088 -0.120722E-02 0.374E-02 0.07 1.0 T 8 -156.4201187 -0.209901E-03 0.114E-02 0.07 1.0 T 9 -156.4201287 -0.100007E-04 0.581E-03 0.07 1.7 T 10 -156.4201299 -0.122483E-05 0.259E-03 0.07 3.9 T 11 -156.4201301 -0.221382E-06 0.156E-03 0.07 6.5 T 12 -156.4201302 -0.727756E-07 0.585E-04 0.07 17.3 T 13 -156.4201302 0.320341E-09 0.442E-04 0.07 23.0 T SCC iter. ... 0 min, 0.235 sec gradient ... 0 min, 0.063 sec * total energy : -154.4583455 Eh change -0.1638420E-01 Eh gradient norm : 0.0485921 Eh/α predicted -0.1302349E-01 ( -20.51%) displ. norm : 0.4259667 α lambda -0.1029399E-01 maximum displ.: 0.1182571 α in ANC's #35, #56, #26, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -156.4845204 -0.156485E+03 0.222E-01 0.05 0.0 T 2 -156.4643512 0.201692E-01 0.423E-01 0.20 1.0 T 3 -156.4651026 -0.751432E-03 0.360E-01 0.10 1.0 T 4 -156.4874305 -0.223279E-01 0.854E-02 0.07 1.0 T 5 -156.4871405 0.289932E-03 0.907E-02 0.08 1.0 T 6 -156.4846916 0.244893E-02 0.145E-01 0.05 1.0 T 7 -156.4879941 -0.330249E-02 0.273E-02 0.07 1.0 T 8 -156.4880454 -0.512739E-04 0.119E-02 0.07 1.0 T 9 -156.4880352 0.101337E-04 0.124E-02 0.07 1.0 T 10 -156.4880570 -0.217092E-04 0.527E-03 0.07 1.9 T 11 -156.4880586 -0.166188E-05 0.171E-03 0.07 5.9 T 12 -156.4880587 -0.119703E-06 0.109E-03 0.07 9.3 T 13 -156.4880587 -0.122769E-07 0.869E-04 0.07 11.7 T 14 -156.4880588 -0.969707E-07 0.347E-04 0.07 29.3 T SCC iter. ... 0 min, 0.257 sec gradient ... 0 min, 0.063 sec * total energy : -154.4632816 Eh change -0.4936054E-02 Eh gradient norm : 0.0208204 Eh/α predicted -0.6080908E-02 ( 23.19%) displ. norm : 0.4234364 α lambda -0.4693447E-02 maximum displ.: 0.1560861 α in ANC's #45, #13, #40, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -156.4977607 -0.156498E+03 0.198E-01 0.07 0.0 T 2 -156.4877499 0.100109E-01 0.344E-01 0.07 1.0 T 3 -156.4927450 -0.499510E-02 0.205E-01 0.11 1.0 T 4 -156.4934189 -0.673971E-03 0.188E-01 0.04 1.0 T 5 -156.4961525 -0.273353E-02 0.129E-01 0.09 1.0 T 6 -156.4971613 -0.100882E-02 0.104E-01 0.08 1.0 T 7 -156.4988250 -0.166373E-02 0.192E-02 0.07 1.0 T 8 -156.4988272 -0.218612E-05 0.731E-03 0.07 1.4 T 9 -156.4988324 -0.524040E-05 0.432E-03 0.07 2.4 T 10 -156.4988319 0.587554E-06 0.266E-03 0.07 3.8 T 11 -156.4988327 -0.804682E-06 0.107E-03 0.07 9.5 T 12 -156.4988328 -0.101255E-06 0.483E-04 0.07 21.0 T 13 -156.4988328 0.246158E-08 0.422E-04 0.07 24.1 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.069 sec * total energy : -154.4645960 Eh change -0.1314425E-02 Eh gradient norm : 0.0227077 Eh/α predicted -0.2767494E-02 ( 110.55%) displ. norm : 0.2568708 α lambda -0.2508753E-02 maximum displ.: 0.0900960 α in ANC's #13, #15, #9, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -156.4866078 -0.156487E+03 0.112E-01 0.06 0.0 T 2 -156.4802654 0.634240E-02 0.225E-01 0.12 1.0 T 3 -156.4807878 -0.522379E-03 0.191E-01 0.04 1.0 T 4 -156.4862382 -0.545047E-02 0.710E-02 0.08 1.0 T 5 -156.4847880 0.145023E-02 0.109E-01 0.07 1.0 T 6 -156.4868418 -0.205378E-02 0.192E-02 0.07 1.0 T 7 -156.4868410 0.740849E-06 0.876E-03 0.07 1.2 T 8 -156.4868453 -0.424158E-05 0.351E-03 0.07 2.9 T 9 -156.4868464 -0.110275E-05 0.176E-03 0.07 5.8 T 10 -156.4868465 -0.108631E-06 0.122E-03 0.07 8.3 T 11 -156.4868467 -0.162786E-06 0.427E-04 0.07 23.8 T 12 -156.4868467 0.552689E-09 0.276E-04 0.07 36.8 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.070 sec * total energy : -154.4663874 Eh change -0.1791367E-02 Eh gradient norm : 0.0073618 Eh/α predicted -0.1337156E-02 ( -25.36%) displ. norm : 0.4431519 α lambda -0.1579954E-02 maximum displ.: 0.1902418 α in ANC's #13, #9, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -156.4797851 -0.156480E+03 0.112E-01 0.06 0.0 T 2 -156.4688505 0.109346E-01 0.287E-01 0.13 1.0 T 3 -156.4758868 -0.703633E-02 0.167E-01 0.05 1.0 T 4 -156.4785498 -0.266300E-02 0.103E-01 0.08 1.0 T 5 -156.4797559 -0.120608E-02 0.604E-02 0.07 1.0 T 6 -156.4802744 -0.518479E-03 0.152E-02 0.07 1.0 T 7 -156.4802786 -0.423282E-05 0.580E-03 0.07 1.8 T 8 -156.4802791 -0.455803E-06 0.296E-03 0.07 3.4 T 9 -156.4802795 -0.376627E-06 0.209E-03 0.07 4.9 T 10 -156.4802795 0.200680E-08 0.813E-04 0.07 12.5 T 11 -156.4802795 -0.394479E-07 0.449E-04 0.07 22.6 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.068 sec * total energy : -154.4675298 Eh change -0.1142416E-02 Eh gradient norm : 0.0086173 Eh/α predicted -0.9451167E-03 ( -17.27%) displ. norm : 0.5167321 α lambda -0.1162049E-02 maximum displ.: 0.2287574 α in ANC's #13, #9, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -156.4801687 -0.156480E+03 0.965E-02 0.07 0.0 T 2 -156.4720070 0.816169E-02 0.245E-01 0.12 1.0 T 3 -156.4780610 -0.605398E-02 0.128E-01 0.05 1.0 T 4 -156.4790672 -0.100621E-02 0.998E-02 0.09 1.0 T 5 -156.4802690 -0.120178E-02 0.548E-02 0.08 1.0 T 6 -156.4806483 -0.379328E-03 0.218E-02 0.07 1.0 T 7 -156.4806566 -0.825550E-05 0.815E-03 0.07 1.2 T 8 -156.4806556 0.964910E-06 0.341E-03 0.07 3.0 T 9 -156.4806572 -0.157404E-05 0.148E-03 0.07 6.9 T 10 -156.4806571 0.908385E-07 0.123E-03 0.07 8.3 T 11 -156.4806572 -0.130756E-06 0.640E-04 0.07 15.9 T 12 -156.4806573 -0.573215E-07 0.175E-04 0.07 58.0 T SCC iter. ... 0 min, 0.198 sec gradient ... 0 min, 0.076 sec * total energy : -154.4684871 Eh change -0.9573587E-03 Eh gradient norm : 0.0088619 Eh/α predicted -0.7361656E-03 ( -23.10%) displ. norm : 0.6234030 α lambda -0.1257475E-02 maximum displ.: 0.2808367 α in ANC's #9, #13, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -156.4841424 -0.156484E+03 0.979E-02 0.07 0.0 T 2 -156.4786713 0.547113E-02 0.211E-01 0.10 1.0 T 3 -156.4837223 -0.505093E-02 0.803E-02 0.06 1.0 T 4 -156.4836560 0.662439E-04 0.841E-02 0.10 1.0 T 5 -156.4832971 0.358938E-03 0.898E-02 0.07 1.0 T 6 -156.4846247 -0.132766E-02 0.177E-02 0.08 1.0 T 7 -156.4846501 -0.254050E-04 0.817E-03 0.08 1.2 T 8 -156.4846534 -0.329273E-05 0.448E-03 0.08 2.3 T 9 -156.4846559 -0.242159E-05 0.109E-03 0.08 9.3 T 10 -156.4846556 0.250022E-06 0.148E-03 0.08 6.8 T 11 -156.4846558 -0.186402E-06 0.782E-04 0.08 13.0 T 12 -156.4846559 -0.830480E-07 0.159E-04 0.08 64.0 T SCC iter. ... 0 min, 0.236 sec gradient ... 0 min, 0.068 sec * total energy : -154.4695409 Eh change -0.1053722E-02 Eh gradient norm : 0.0065981 Eh/α predicted -0.8730883E-03 ( -17.14%) displ. norm : 0.6514431 α lambda -0.1139142E-02 maximum displ.: 0.3205081 α in ANC's #9, #11, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -156.4894840 -0.156489E+03 0.952E-02 0.08 0.0 T 2 -156.4855417 0.394234E-02 0.186E-01 0.09 1.0 T 3 -156.4884680 -0.292631E-02 0.953E-02 0.08 1.0 T 4 -156.4889178 -0.449800E-03 0.832E-02 0.08 1.0 T 5 -156.4886738 0.243981E-03 0.875E-02 0.10 1.0 T 6 -156.4898092 -0.113536E-02 0.249E-02 0.08 1.0 T 7 -156.4898814 -0.722368E-04 0.609E-03 0.08 1.7 T 8 -156.4898824 -0.100249E-05 0.368E-03 0.08 2.8 T 9 -156.4898832 -0.815267E-06 0.144E-03 0.08 7.0 T 10 -156.4898831 0.959101E-07 0.114E-03 0.08 8.9 T 11 -156.4898832 -0.675516E-07 0.705E-04 0.08 14.4 T 12 -156.4898832 -0.659174E-07 0.141E-04 0.08 71.8 T SCC iter. ... 0 min, 0.238 sec gradient ... 0 min, 0.072 sec * total energy : -154.4704913 Eh change -0.9503871E-03 Eh gradient norm : 0.0050146 Eh/α predicted -0.8112930E-03 ( -14.64%) displ. norm : 0.6476068 α lambda -0.9508896E-03 maximum displ.: 0.3374618 α in ANC's #9, #11, #15, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -156.4928861 -0.156493E+03 0.922E-02 0.08 0.0 T 2 -156.4904147 0.247140E-02 0.164E-01 0.09 1.0 T 3 -156.4910549 -0.640247E-03 0.114E-01 0.09 1.0 T 4 -156.4925888 -0.153387E-02 0.703E-02 0.08 1.0 T 5 -156.4926813 -0.924896E-04 0.596E-02 0.10 1.0 T 6 -156.4928106 -0.129355E-03 0.465E-02 0.07 1.0 T 7 -156.4931482 -0.337542E-03 0.907E-03 0.08 1.1 T 8 -156.4931504 -0.220516E-05 0.293E-03 0.08 3.5 T 9 -156.4931507 -0.296404E-06 0.116E-03 0.08 8.8 T 10 -156.4931507 0.989505E-08 0.829E-04 0.08 12.2 T 11 -156.4931507 -0.226970E-07 0.469E-04 0.08 21.6 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.068 sec * total energy : -154.4712986 Eh change -0.8073462E-03 Eh gradient norm : 0.0051264 Eh/α predicted -0.6748440E-03 ( -16.41%) displ. norm : 0.6289190 α lambda -0.8485789E-03 maximum displ.: 0.3402696 α in ANC's #9, #11, #2, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -156.4949091 -0.156495E+03 0.855E-02 0.08 0.0 T 2 -156.4942480 0.661099E-03 0.121E-01 0.09 1.0 T 3 -156.4938076 0.440446E-03 0.921E-02 0.08 1.0 T 4 -156.4941375 -0.329872E-03 0.800E-02 0.09 1.0 T 5 -156.4945445 -0.407013E-03 0.628E-02 0.10 1.0 T 6 -156.4947745 -0.229990E-03 0.429E-02 0.08 1.0 T 7 -156.4950599 -0.285456E-03 0.895E-03 0.09 1.1 T 8 -156.4950639 -0.395464E-05 0.279E-03 0.09 3.6 T 9 -156.4950642 -0.314412E-06 0.108E-03 0.09 9.4 T 10 -156.4950642 -0.233612E-07 0.719E-04 0.09 14.1 T 11 -156.4950642 -0.794486E-08 0.334E-04 0.09 30.4 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.069 sec * total energy : -154.4720331 Eh change -0.7344595E-03 Eh gradient norm : 0.0058916 Eh/α predicted -0.5921133E-03 ( -19.38%) displ. norm : 0.6397027 α lambda -0.8488036E-03 maximum displ.: 0.3510269 α in ANC's #9, #11, #2, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -156.4947929 -0.156495E+03 0.854E-02 0.09 0.0 T 2 -156.4944763 0.316632E-03 0.113E-01 0.10 1.0 T 3 -156.4944700 0.629993E-05 0.676E-02 0.08 1.0 T 4 -156.4940711 0.398828E-03 0.799E-02 0.11 1.0 T 5 -156.4944560 -0.384874E-03 0.544E-02 0.08 1.0 T 6 -156.4945591 -0.103135E-03 0.458E-02 0.08 1.0 T 7 -156.4949206 -0.361477E-03 0.857E-03 0.09 1.2 T 8 -156.4949258 -0.520606E-05 0.305E-03 0.09 3.3 T 9 -156.4949263 -0.459462E-06 0.111E-03 0.09 9.1 T 10 -156.4949263 -0.243722E-07 0.797E-04 0.09 12.7 T 11 -156.4949263 -0.101952E-07 0.407E-04 0.09 24.9 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.063 sec * total energy : -154.4727681 Eh change -0.7350801E-03 Eh gradient norm : 0.0051924 Eh/α predicted -0.5980796E-03 ( -18.64%) displ. norm : 0.6623018 α lambda -0.8387537E-03 maximum displ.: 0.3635404 α in ANC's #9, #11, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -156.4941553 -0.156494E+03 0.843E-02 0.08 0.0 T 2 -156.4925602 0.159507E-02 0.134E-01 0.11 1.0 T 3 -156.4927852 -0.225011E-03 0.102E-01 0.08 1.0 T 4 -156.4933996 -0.614312E-03 0.869E-02 0.10 1.0 T 5 -156.4937297 -0.330150E-03 0.622E-02 0.10 1.0 T 6 -156.4942576 -0.527885E-03 0.271E-02 0.08 1.0 T 7 -156.4943469 -0.893229E-04 0.876E-03 0.09 1.2 T 8 -156.4943529 -0.598709E-05 0.327E-03 0.09 3.1 T 9 -156.4943535 -0.618602E-06 0.130E-03 0.09 7.8 T 10 -156.4943536 -0.592208E-07 0.733E-04 0.09 13.8 T 11 -156.4943536 -0.577188E-08 0.371E-04 0.09 27.4 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.075 sec * total energy : -154.4734821 Eh change -0.7139659E-03 Eh gradient norm : 0.0051193 Eh/α predicted -0.6033460E-03 ( -15.49%) displ. norm : 0.6696718 α lambda -0.7729668E-03 maximum displ.: 0.3662923 α in ANC's #9, #11, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -156.4921111 -0.156492E+03 0.873E-02 0.08 0.0 T 2 -156.4896880 0.242310E-02 0.154E-01 0.12 1.0 T 3 -156.4914191 -0.173116E-02 0.847E-02 0.08 1.0 T 4 -156.4910603 0.358869E-03 0.991E-02 0.10 1.0 T 5 -156.4916885 -0.628217E-03 0.650E-02 0.10 1.0 T 6 -156.4923344 -0.645865E-03 0.243E-02 0.08 1.0 T 7 -156.4923905 -0.561854E-04 0.857E-03 0.09 1.2 T 8 -156.4923951 -0.451487E-05 0.341E-03 0.09 3.0 T 9 -156.4923958 -0.775361E-06 0.128E-03 0.09 7.9 T 10 -156.4923959 -0.212455E-07 0.800E-04 0.09 12.7 T 11 -156.4923959 -0.215094E-07 0.466E-04 0.09 21.8 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.070 sec * total energy : -154.4741104 Eh change -0.6282709E-03 Eh gradient norm : 0.0060268 Eh/α predicted -0.5598074E-03 ( -10.90%) displ. norm : 0.5795122 α lambda -0.5967408E-03 maximum displ.: 0.3156376 α in ANC's #9, #10, #11, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -156.4930659 -0.156493E+03 0.790E-02 0.08 0.0 T 2 -156.4900130 0.305292E-02 0.155E-01 0.13 1.0 T 3 -156.4930094 -0.299637E-02 0.583E-02 0.08 1.0 T 4 -156.4918703 0.113904E-02 0.100E-01 0.09 1.0 T 5 -156.4930894 -0.121902E-02 0.426E-02 0.09 1.0 T 6 -156.4933548 -0.265484E-03 0.212E-02 0.08 1.0 T 7 -156.4933868 -0.319951E-04 0.547E-03 0.09 1.9 T 8 -156.4933886 -0.175310E-05 0.269E-03 0.09 3.8 T 9 -156.4933889 -0.359415E-06 0.110E-03 0.09 9.2 T 10 -156.4933889 0.311282E-07 0.684E-04 0.09 14.8 T 11 -156.4933890 -0.554268E-07 0.286E-04 0.09 35.5 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.069 sec * total energy : -154.4745852 Eh change -0.4748304E-03 Eh gradient norm : 0.0054070 Eh/α predicted -0.3985758E-03 ( -16.06%) displ. norm : 0.4951478 α lambda -0.4833717E-03 maximum displ.: 0.2576648 α in ANC's #9, #10, #11, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -156.4942353 -0.156494E+03 0.744E-02 0.08 0.0 T 2 -156.4917633 0.247206E-02 0.138E-01 0.13 1.0 T 3 -156.4940604 -0.229714E-02 0.605E-02 0.08 1.0 T 4 -156.4934627 0.597677E-03 0.849E-02 0.09 1.0 T 5 -156.4940749 -0.612195E-03 0.484E-02 0.09 1.0 T 6 -156.4944159 -0.340978E-03 0.215E-02 0.09 1.0 T 7 -156.4944605 -0.445843E-04 0.454E-03 0.09 2.2 T 8 -156.4944613 -0.848029E-06 0.222E-03 0.09 4.6 T 9 -156.4944616 -0.223478E-06 0.100E-03 0.09 10.2 T 10 -156.4944616 -0.361706E-08 0.648E-04 0.09 15.7 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.074 sec * total energy : -154.4749475 Eh change -0.3623369E-03 Eh gradient norm : 0.0051762 Eh/α predicted -0.3009403E-03 ( -16.94%) displ. norm : 0.4088277 α lambda -0.3774852E-03 maximum displ.: 0.1803152 α in ANC's #9, #10, #15, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -156.4969581 -0.156497E+03 0.719E-02 0.08 0.0 T 2 -156.4956288 0.132929E-02 0.104E-01 0.11 1.0 T 3 -156.4962834 -0.654542E-03 0.773E-02 0.07 1.0 T 4 -156.4961502 0.133213E-03 0.797E-02 0.09 1.0 T 5 -156.4963580 -0.207883E-03 0.658E-02 0.09 1.0 T 6 -156.4970534 -0.695391E-03 0.100E-02 0.09 1.0 T 7 -156.4970645 -0.110652E-04 0.296E-03 0.09 3.4 T 8 -156.4970653 -0.813901E-06 0.218E-03 0.09 4.7 T 9 -156.4970654 -0.975833E-07 0.102E-03 0.09 10.0 T 10 -156.4970654 -0.145353E-07 0.539E-04 0.09 18.8 T 11 -156.4970654 -0.116771E-07 0.286E-04 0.09 35.5 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.059 sec * total energy : -154.4752204 Eh change -0.2728153E-03 Eh gradient norm : 0.0042320 Eh/α predicted -0.2202901E-03 ( -19.25%) displ. norm : 0.4055234 α lambda -0.2789786E-03 maximum displ.: 0.1847464 α in ANC's #9, #10, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -156.4952976 -0.156495E+03 0.675E-02 0.08 0.0 T 2 -156.4936609 0.163669E-02 0.111E-01 0.11 1.0 T 3 -156.4947154 -0.105444E-02 0.678E-02 0.08 1.0 T 4 -156.4932084 0.150693E-02 0.118E-01 0.08 1.0 T 5 -156.4951812 -0.197276E-02 0.471E-02 0.10 1.0 T 6 -156.4954083 -0.227143E-03 0.604E-03 0.09 1.7 T 7 -156.4954112 -0.281601E-05 0.274E-03 0.09 3.7 T 8 -156.4954115 -0.385875E-06 0.171E-03 0.09 6.0 T 9 -156.4954116 -0.599486E-07 0.877E-04 0.09 11.6 T 10 -156.4954116 -0.324740E-07 0.722E-04 0.09 14.1 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.076 sec * total energy : -154.4754268 Eh change -0.2064560E-03 Eh gradient norm : 0.0039575 Eh/α predicted -0.1624287E-03 ( -21.33%) displ. norm : 0.3729949 α lambda -0.2642922E-03 maximum displ.: 0.1405986 α in ANC's #7, #3, #15, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -156.4975312 -0.156498E+03 0.708E-02 0.08 0.0 T 2 -156.4972775 0.253782E-03 0.703E-02 0.09 1.0 T 3 -156.4963784 0.899036E-03 0.879E-02 0.08 1.0 T 4 -156.4957393 0.639093E-03 0.108E-01 0.09 1.0 T 5 -156.4969681 -0.122877E-02 0.618E-02 0.10 1.0 T 6 -156.4975514 -0.583260E-03 0.896E-03 0.08 1.1 T 7 -156.4975556 -0.424652E-05 0.381E-03 0.09 2.7 T 8 -156.4975559 -0.328192E-06 0.172E-03 0.09 5.9 T 9 -156.4975561 -0.187903E-06 0.107E-03 0.08 9.5 T 10 -156.4975561 -0.239688E-07 0.625E-04 0.08 16.2 T 11 -156.4975562 -0.334436E-07 0.249E-04 0.09 40.7 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.066 sec * total energy : -154.4756271 Eh change -0.2002945E-03 Eh gradient norm : 0.0046144 Eh/α predicted -0.1505347E-03 ( -24.84%) displ. norm : 0.4172861 α lambda -0.2692503E-03 maximum displ.: 0.1635310 α in ANC's #9, #3, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -156.4962154 -0.156496E+03 0.769E-02 0.08 0.0 T 2 -156.4957963 0.419005E-03 0.801E-02 0.09 1.0 T 3 -156.4942490 0.154731E-02 0.108E-01 0.08 1.0 T 4 -156.4942368 0.122052E-04 0.113E-01 0.09 1.0 T 5 -156.4954092 -0.117240E-02 0.728E-02 0.10 1.0 T 6 -156.4962462 -0.836947E-03 0.861E-03 0.08 1.2 T 7 -156.4962463 -0.136825E-06 0.489E-03 0.08 2.1 T 8 -156.4962476 -0.124528E-05 0.223E-03 0.08 4.5 T 9 -156.4962479 -0.394288E-06 0.133E-03 0.08 7.7 T 10 -156.4962480 -0.275829E-07 0.765E-04 0.08 13.3 T 11 -156.4962480 -0.707703E-07 0.232E-04 0.08 43.8 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.074 sec * total energy : -154.4758365 Eh change -0.2093848E-03 Eh gradient norm : 0.0046476 Eh/α predicted -0.1580718E-03 ( -24.51%) displ. norm : 0.4307697 α lambda -0.2729741E-03 maximum displ.: 0.1798739 α in ANC's #7, #3, #9, ... * RMSD in coord.: 0.7706887 α energy gain -0.3387519E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0012640778127094E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010141 0.010163 0.010353 0.010489 0.010526 0.010648 0.010787 0.011051 0.011065 0.011167 0.011304 Highest eigenvalues 2.251155 2.254659 2.255691 2.284807 2.287887 2.291013 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -156.4967271 -0.156497E+03 0.857E-02 0.08 0.0 T 2 -156.4962773 0.449822E-03 0.796E-02 0.09 1.0 T 3 -156.4926498 0.362747E-02 0.157E-01 0.09 1.0 T 4 -156.4962932 -0.364340E-02 0.722E-02 0.09 1.0 T 5 -156.4967308 -0.437550E-03 0.183E-02 0.08 1.0 T 6 -156.4967481 -0.173516E-04 0.872E-03 0.08 1.2 T 7 -156.4967537 -0.554037E-05 0.431E-03 0.08 2.4 T 8 -156.4967543 -0.640370E-06 0.353E-03 0.08 2.9 T 9 -156.4967561 -0.175411E-05 0.124E-03 0.08 8.2 T 10 -156.4967561 -0.296775E-07 0.987E-04 0.08 10.3 T 11 -156.4967562 -0.107329E-06 0.281E-04 0.08 36.1 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.064 sec * total energy : -154.4760448 Eh change -0.2083282E-03 Eh gradient norm : 0.0046386 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0795551 α lambda -0.1159802E-03 maximum displ.: 0.0322416 α in ANC's #10, #2, #7, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -156.4976311 -0.156498E+03 0.257E-02 0.08 0.0 T 2 -156.4955552 0.207588E-02 0.109E-01 0.09 1.0 T 3 -156.4976134 -0.205818E-02 0.243E-02 0.08 1.0 T 4 -156.4976862 -0.728769E-04 0.105E-02 0.08 1.0 T 5 -156.4976849 0.135244E-05 0.682E-03 0.08 1.5 T 6 -156.4976867 -0.184614E-05 0.381E-03 0.08 2.7 T 7 -156.4976872 -0.516094E-06 0.267E-03 0.08 3.8 T 8 -156.4976883 -0.103257E-05 0.918E-04 0.08 11.1 T 9 -156.4976883 -0.692748E-07 0.456E-04 0.08 22.3 T 10 -156.4976884 -0.130530E-07 0.200E-04 0.08 50.7 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.061 sec * total energy : -154.4761160 Eh change -0.7120335E-04 Eh gradient norm : 0.0030899 Eh/α predicted -0.5933929E-04 ( -16.66%) displ. norm : 0.1942680 α lambda -0.2230744E-03 maximum displ.: 0.0742100 α in ANC's #7, #4, #10, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -156.4996037 -0.156500E+03 0.424E-02 0.08 0.0 T 2 -156.4991932 0.410459E-03 0.583E-02 0.10 1.0 T 3 -156.4992639 -0.706700E-04 0.528E-02 0.07 1.0 T 4 -156.4992863 -0.224183E-04 0.474E-02 0.08 1.0 T 5 -156.4994400 -0.153624E-03 0.354E-02 0.09 1.0 T 6 -156.4996391 -0.199182E-03 0.127E-02 0.08 1.0 T 7 -156.4996479 -0.878152E-05 0.420E-03 0.08 2.4 T 8 -156.4996483 -0.409589E-06 0.123E-03 0.08 8.3 T 9 -156.4996483 -0.986887E-08 0.966E-04 0.08 10.5 T 10 -156.4996484 -0.256867E-07 0.498E-04 0.08 20.4 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.069 sec * total energy : -154.4762364 Eh change -0.1204175E-03 Eh gradient norm : 0.0045358 Eh/α predicted -0.1157471E-03 ( -3.88%) displ. norm : 0.1282813 α lambda -0.8753529E-04 maximum displ.: 0.0555879 α in ANC's #7, #4, #10, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -156.4990815 -0.156499E+03 0.225E-02 0.08 0.0 T 2 -156.4985193 0.562163E-03 0.580E-02 0.09 1.0 T 3 -156.4990180 -0.498717E-03 0.241E-02 0.08 1.0 T 4 -156.4990104 0.763801E-05 0.250E-02 0.08 1.0 T 5 -156.4990920 -0.815926E-04 0.110E-02 0.09 1.0 T 6 -156.4991030 -0.109999E-04 0.375E-03 0.08 2.7 T 7 -156.4991037 -0.716608E-06 0.139E-03 0.08 7.3 T 8 -156.4991038 -0.375223E-07 0.562E-04 0.08 18.1 T 9 -156.4991038 -0.174622E-07 0.232E-04 0.08 43.7 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.071 sec * total energy : -154.4763117 Eh change -0.7523355E-04 Eh gradient norm : 0.0037970 Eh/α predicted -0.4449115E-04 ( -40.86%) displ. norm : 0.3127970 α lambda -0.1891639E-03 maximum displ.: 0.1457395 α in ANC's #4, #7, #10, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -156.4973474 -0.156497E+03 0.522E-02 0.08 0.0 T 2 -156.4958456 0.150176E-02 0.995E-02 0.10 1.0 T 3 -156.4967435 -0.897822E-03 0.660E-02 0.08 1.0 T 4 -156.4969208 -0.177394E-03 0.589E-02 0.08 1.0 T 5 -156.4972980 -0.377126E-03 0.321E-02 0.09 1.0 T 6 -156.4974254 -0.127376E-03 0.450E-03 0.08 2.3 T 7 -156.4974254 -0.872507E-07 0.357E-03 0.09 2.8 T 8 -156.4974262 -0.770201E-06 0.138E-03 0.09 7.4 T 9 -156.4974263 -0.123187E-06 0.546E-04 0.08 18.6 T 10 -156.4974263 0.125439E-08 0.538E-04 0.08 18.9 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.077 sec * total energy : -154.4764473 Eh change -0.1356470E-03 Eh gradient norm : 0.0028141 Eh/α predicted -0.1038364E-03 ( -23.45%) displ. norm : 0.2910784 α lambda -0.1126299E-03 maximum displ.: 0.1422413 α in ANC's #4, #7, #10, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -156.4965078 -0.156497E+03 0.482E-02 0.08 0.0 T 2 -156.4956762 0.831645E-03 0.773E-02 0.10 1.0 T 3 -156.4957393 -0.630576E-04 0.710E-02 0.08 1.0 T 4 -156.4960691 -0.329860E-03 0.578E-02 0.08 1.0 T 5 -156.4964121 -0.343010E-03 0.328E-02 0.09 1.0 T 6 -156.4965520 -0.139854E-03 0.482E-03 0.09 2.1 T 7 -156.4965538 -0.183296E-05 0.310E-03 0.09 3.3 T 8 -156.4965545 -0.696223E-06 0.133E-03 0.09 7.6 T 9 -156.4965546 -0.116862E-06 0.474E-04 0.09 21.4 T 10 -156.4965546 -0.181984E-08 0.457E-04 0.09 22.2 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.058 sec * total energy : -154.4765396 Eh change -0.9225322E-04 Eh gradient norm : 0.0037740 Eh/α predicted -0.6108931E-04 ( -33.78%) displ. norm : 0.3717798 α lambda -0.1563932E-03 maximum displ.: 0.1857703 α in ANC's #4, #7, #10, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -156.4961694 -0.156496E+03 0.620E-02 0.08 0.0 T 2 -156.4952088 0.960616E-03 0.880E-02 0.10 1.0 T 3 -156.4947481 0.460673E-03 0.954E-02 0.08 1.0 T 4 -156.4953443 -0.596203E-03 0.778E-02 0.08 1.0 T 5 -156.4959468 -0.602521E-03 0.454E-02 0.10 1.0 T 6 -156.4962228 -0.275960E-03 0.757E-03 0.09 1.3 T 7 -156.4962301 -0.728657E-05 0.372E-03 0.09 2.7 T 8 -156.4962314 -0.138218E-05 0.186E-03 0.09 5.5 T 9 -156.4962316 -0.153884E-06 0.633E-04 0.09 16.0 T 10 -156.4962316 -0.170992E-07 0.514E-04 0.09 19.7 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.077 sec * total energy : -154.4766754 Eh change -0.1357770E-03 Eh gradient norm : 0.0044388 Eh/α predicted -0.8900878E-04 ( -34.44%) displ. norm : 0.5051199 α lambda -0.2457681E-03 maximum displ.: 0.2566075 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -156.4962917 -0.156496E+03 0.844E-02 0.08 0.0 T 2 -156.4948454 0.144633E-02 0.113E-01 0.11 1.0 T 3 -156.4937647 0.108070E-02 0.127E-01 0.08 1.0 T 4 -156.4944840 -0.719343E-03 0.112E-01 0.08 1.0 T 5 -156.4957881 -0.130411E-02 0.662E-02 0.10 1.0 T 6 -156.4963730 -0.584906E-03 0.124E-02 0.09 1.0 T 7 -156.4963949 -0.218898E-04 0.556E-03 0.09 1.8 T 8 -156.4963987 -0.375412E-05 0.267E-03 0.09 3.8 T 9 -156.4963989 -0.236378E-06 0.998E-04 0.09 10.2 T 10 -156.4963989 -0.538310E-07 0.750E-04 0.09 13.5 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.070 sec * total energy : -154.4768958 Eh change -0.2204634E-03 Eh gradient norm : 0.0049279 Eh/α predicted -0.1542393E-03 ( -30.04%) displ. norm : 0.6623730 α lambda -0.3616753E-03 maximum displ.: 0.3410408 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -156.4964328 -0.156496E+03 0.110E-01 0.08 0.0 T 2 -156.4939586 0.247417E-02 0.149E-01 0.11 1.0 T 3 -156.4930293 0.929355E-03 0.151E-01 0.08 1.0 T 4 -156.4922034 0.825849E-03 0.164E-01 0.09 1.0 T 5 -156.4955946 -0.339124E-02 0.894E-02 0.11 1.0 T 6 -156.4965800 -0.985329E-03 0.197E-02 0.09 1.0 T 7 -156.4966341 -0.541276E-04 0.916E-03 0.09 1.1 T 8 -156.4966447 -0.105548E-04 0.418E-03 0.09 2.4 T 9 -156.4966455 -0.819884E-06 0.162E-03 0.09 6.3 T 10 -156.4966456 -0.165663E-06 0.121E-03 0.09 8.4 T 11 -156.4966457 -0.446305E-07 0.335E-04 0.09 30.3 T 12 -156.4966457 0.969351E-09 0.228E-04 0.09 44.6 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.069 sec * total energy : -154.4771976 Eh change -0.3017868E-03 Eh gradient norm : 0.0055775 Eh/α predicted -0.2601845E-03 ( -13.79%) displ. norm : 0.5843189 α lambda -0.3375522E-03 maximum displ.: 0.3058092 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -156.4985210 -0.156499E+03 0.938E-02 0.08 0.0 T 2 -156.4972502 0.127082E-02 0.116E-01 0.11 1.0 T 3 -156.4965920 0.658108E-03 0.119E-01 0.07 1.0 T 4 -156.4949221 0.166997E-02 0.147E-01 0.09 1.0 T 5 -156.4978192 -0.289717E-02 0.788E-02 0.10 1.0 T 6 -156.4985938 -0.774553E-03 0.167E-02 0.08 1.0 T 7 -156.4986348 -0.409927E-04 0.644E-03 0.08 1.6 T 8 -156.4986395 -0.471975E-05 0.295E-03 0.08 3.4 T 9 -156.4986398 -0.265006E-06 0.143E-03 0.08 7.1 T 10 -156.4986399 -0.869728E-07 0.951E-04 0.08 10.7 T 11 -156.4986399 -0.296197E-07 0.339E-04 0.08 29.9 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.067 sec * total energy : -154.4774667 Eh change -0.2690481E-03 Eh gradient norm : 0.0053142 Eh/α predicted -0.2264096E-03 ( -15.85%) displ. norm : 0.5943443 α lambda -0.2871696E-03 maximum displ.: 0.3115720 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -156.4977440 -0.156498E+03 0.100E-01 0.08 0.0 T 2 -156.4952403 0.250377E-02 0.145E-01 0.11 1.0 T 3 -156.4951377 0.102580E-03 0.133E-01 0.08 1.0 T 4 -156.4940010 0.113665E-02 0.151E-01 0.08 1.0 T 5 -156.4970852 -0.308420E-02 0.820E-02 0.10 1.0 T 6 -156.4979166 -0.831328E-03 0.157E-02 0.08 1.0 T 7 -156.4979354 -0.188530E-04 0.839E-03 0.08 1.2 T 8 -156.4979425 -0.706317E-05 0.383E-03 0.08 2.6 T 9 -156.4979436 -0.115350E-05 0.167E-03 0.08 6.1 T 10 -156.4979436 -0.155077E-07 0.110E-03 0.08 9.2 T 11 -156.4979437 -0.614502E-07 0.362E-04 0.08 28.1 T 12 -156.4979437 -0.419712E-08 0.192E-04 0.08 52.8 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.075 sec * total energy : -154.4777107 Eh change -0.2440897E-03 Eh gradient norm : 0.0048242 Eh/α predicted -0.1943061E-03 ( -20.40%) displ. norm : 0.5576357 α lambda -0.3549593E-03 maximum displ.: 0.2868601 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -156.5033061 -0.156503E+03 0.901E-02 0.08 0.0 T 2 -156.5024680 0.838155E-03 0.104E-01 0.09 1.0 T 3 -156.5001215 0.234648E-02 0.133E-01 0.08 1.0 T 4 -156.5010124 -0.890841E-03 0.125E-01 0.08 1.0 T 5 -156.5023524 -0.134006E-02 0.842E-02 0.10 1.0 T 6 -156.5033378 -0.985398E-03 0.221E-02 0.08 1.0 T 7 -156.5033905 -0.527247E-04 0.685E-03 0.08 1.5 T 8 -156.5033930 -0.250708E-05 0.348E-03 0.08 2.9 T 9 -156.5033939 -0.898985E-06 0.171E-03 0.08 5.9 T 10 -156.5033940 -0.462052E-07 0.971E-04 0.08 10.5 T 11 -156.5033940 -0.997488E-09 0.469E-04 0.08 21.6 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.068 sec * total energy : -154.4779667 Eh change -0.2559227E-03 Eh gradient norm : 0.0046889 Eh/α predicted -0.2326715E-03 ( -9.09%) displ. norm : 0.7346236 α lambda -0.3501541E-03 maximum displ.: 0.3817652 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -156.4956605 -0.156496E+03 0.138E-01 0.07 0.0 T 2 -156.4880324 0.762819E-02 0.240E-01 0.13 1.0 T 3 -156.4945512 -0.651888E-02 0.115E-01 0.08 1.0 T 4 -156.4884354 0.611580E-02 0.209E-01 0.08 1.0 T 5 -156.4959931 -0.755768E-02 0.724E-02 0.09 1.0 T 6 -156.4964396 -0.446519E-03 0.200E-02 0.08 1.0 T 7 -156.4964863 -0.466928E-04 0.126E-02 0.08 1.0 T 8 -156.4964985 -0.121476E-04 0.460E-03 0.08 2.2 T 9 -156.4965003 -0.184687E-05 0.289E-03 0.08 3.5 T 10 -156.4965003 -0.201718E-07 0.144E-03 0.08 7.0 T 11 -156.4965006 -0.284916E-06 0.362E-04 0.08 28.1 T 12 -156.4965006 -0.935015E-08 0.238E-04 0.08 42.7 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.063 sec * total energy : -154.4781830 Eh change -0.2163755E-03 Eh gradient norm : 0.0065465 Eh/α predicted -0.2695640E-03 ( 24.58%) displ. norm : 0.3082864 α lambda -0.2125230E-03 maximum displ.: 0.1432493 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -156.4989136 -0.156499E+03 0.471E-02 0.08 0.0 T 2 -156.4988638 0.497396E-04 0.484E-02 0.08 1.0 T 3 -156.4987623 0.101513E-03 0.393E-02 0.07 1.0 T 4 -156.4982880 0.474331E-03 0.607E-02 0.08 1.0 T 5 -156.4985923 -0.304296E-03 0.440E-02 0.08 1.0 T 6 -156.4988990 -0.306764E-03 0.137E-02 0.07 1.0 T 7 -156.4989282 -0.291174E-04 0.333E-03 0.08 3.0 T 8 -156.4989285 -0.330799E-06 0.127E-03 0.08 8.0 T 9 -156.4989286 -0.135513E-06 0.836E-04 0.08 12.1 T 10 -156.4989286 -0.909782E-08 0.394E-04 0.08 25.8 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.067 sec * total energy : -154.4783614 Eh change -0.1784018E-03 Eh gradient norm : 0.0053426 Eh/α predicted -0.1163654E-03 ( -34.77%) displ. norm : 0.5029670 α lambda -0.3118643E-03 maximum displ.: 0.2249281 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -156.5020127 -0.156502E+03 0.746E-02 0.07 0.0 T 2 -156.5016430 0.369743E-03 0.824E-02 0.08 1.0 T 3 -156.4998390 0.180399E-02 0.109E-01 0.08 1.0 T 4 -156.5006168 -0.777812E-03 0.948E-02 0.07 1.0 T 5 -156.5014881 -0.871304E-03 0.644E-02 0.09 1.0 T 6 -156.5020023 -0.514176E-03 0.196E-02 0.07 1.0 T 7 -156.5020495 -0.472120E-04 0.654E-03 0.07 1.6 T 8 -156.5020524 -0.286779E-05 0.267E-03 0.07 3.8 T 9 -156.5020532 -0.827880E-06 0.124E-03 0.07 8.2 T 10 -156.5020532 0.285286E-08 0.767E-04 0.07 13.2 T 11 -156.5020532 -0.330251E-07 0.318E-04 0.07 31.9 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.063 sec * total energy : -154.4786090 Eh change -0.2475894E-03 Eh gradient norm : 0.0041295 Eh/α predicted -0.1953803E-03 ( -21.09%) displ. norm : 0.6197196 α lambda -0.2779265E-03 maximum displ.: 0.2861173 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -156.5014379 -0.156501E+03 0.938E-02 0.06 0.0 T 2 -156.4998164 0.162144E-02 0.127E-01 0.09 1.0 T 3 -156.4984431 0.137333E-02 0.139E-01 0.05 1.0 T 4 -156.4986064 -0.163327E-03 0.129E-01 0.08 1.0 T 5 -156.5001421 -0.153566E-02 0.968E-02 0.08 1.0 T 6 -156.5015127 -0.137062E-02 0.206E-02 0.07 1.0 T 7 -156.5015534 -0.406787E-04 0.738E-03 0.07 1.4 T 8 -156.5015550 -0.157774E-05 0.320E-03 0.07 3.2 T 9 -156.5015560 -0.103576E-05 0.165E-03 0.07 6.2 T 10 -156.5015560 0.152860E-07 0.993E-04 0.07 10.2 T 11 -156.5015561 -0.543822E-07 0.313E-04 0.07 32.4 T SCC iter. ... 0 min, 0.198 sec gradient ... 0 min, 0.060 sec * total energy : -154.4788403 Eh change -0.2312258E-03 Eh gradient norm : 0.0041376 Eh/α predicted -0.1923391E-03 ( -16.82%) displ. norm : 0.6146621 α lambda -0.2779913E-03 maximum displ.: 0.2796777 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -156.5010299 -0.156501E+03 0.901E-02 0.06 0.0 T 2 -156.4996458 0.138414E-02 0.117E-01 0.08 1.0 T 3 -156.4996221 0.236822E-04 0.106E-01 0.05 1.0 T 4 -156.5009742 -0.135215E-02 0.653E-02 0.07 1.0 T 5 -156.5007316 0.242631E-03 0.475E-02 0.06 1.0 T 6 -156.5006721 0.595495E-04 0.486E-02 0.06 1.0 T 7 -156.5011339 -0.461824E-03 0.830E-03 0.06 1.2 T 8 -156.5011388 -0.493580E-05 0.230E-03 0.06 4.4 T 9 -156.5011392 -0.330463E-06 0.150E-03 0.06 6.8 T 10 -156.5011392 -0.116650E-07 0.853E-04 0.06 11.9 T 11 -156.5011392 -0.182105E-07 0.319E-04 0.06 31.8 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.067 sec * total energy : -154.4790805 Eh change -0.2402306E-03 Eh gradient norm : 0.0039563 Eh/α predicted -0.1915111E-03 ( -20.28%) displ. norm : 0.6274615 α lambda -0.3140068E-03 maximum displ.: 0.3009026 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -156.5018905 -0.156502E+03 0.879E-02 0.05 0.0 T 2 -156.4990643 0.282625E-02 0.145E-01 0.08 1.0 T 3 -156.5008816 -0.181734E-02 0.956E-02 0.05 1.0 T 4 -156.5019889 -0.110733E-02 0.631E-02 0.06 1.0 T 5 -156.5011643 0.824641E-03 0.670E-02 0.07 1.0 T 6 -156.5015580 -0.393736E-03 0.511E-02 0.05 1.0 T 7 -156.5020647 -0.506675E-03 0.754E-03 0.06 1.3 T 8 -156.5020653 -0.578994E-06 0.255E-03 0.06 4.0 T 9 -156.5020658 -0.496088E-06 0.139E-03 0.06 7.3 T 10 -156.5020658 0.156088E-07 0.103E-03 0.06 9.8 T 11 -156.5020658 -0.404391E-07 0.367E-04 0.06 27.7 T 12 -156.5020658 -0.166135E-07 0.145E-04 0.06 70.2 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.075 sec * total energy : -154.4793554 Eh change -0.2748665E-03 Eh gradient norm : 0.0054228 Eh/α predicted -0.2188235E-03 ( -20.39%) displ. norm : 0.6493256 α lambda -0.3632062E-03 maximum displ.: 0.3187250 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -156.5013813 -0.156501E+03 0.919E-02 0.05 0.0 T 2 -156.4950672 0.631418E-02 0.205E-01 0.10 1.0 T 3 -156.5009576 -0.589048E-02 0.819E-02 0.04 1.0 T 4 -156.4986345 0.232311E-02 0.132E-01 0.08 1.0 T 5 -156.4994233 -0.788797E-03 0.111E-01 0.04 1.0 T 6 -156.5016215 -0.219824E-02 0.207E-02 0.05 1.0 T 7 -156.5016744 -0.528558E-04 0.693E-03 0.05 1.5 T 8 -156.5016758 -0.136818E-05 0.340E-03 0.05 3.0 T 9 -156.5016768 -0.106455E-05 0.149E-03 0.05 6.8 T 10 -156.5016769 -0.344754E-07 0.112E-03 0.05 9.1 T 11 -156.5016769 -0.322041E-07 0.377E-04 0.05 26.9 T 12 -156.5016769 -0.115246E-07 0.122E-04 0.05 83.3 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.071 sec * total energy : -154.4796881 Eh change -0.3327264E-03 Eh gradient norm : 0.0065739 Eh/α predicted -0.2581719E-03 ( -22.41%) displ. norm : 0.6946356 α lambda -0.4736572E-03 maximum displ.: 0.3530890 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -156.5035117 -0.156504E+03 0.936E-02 0.04 0.0 T 2 -156.4954557 0.805600E-02 0.228E-01 0.08 1.0 T 3 -156.5031281 -0.767241E-02 0.833E-02 0.03 1.0 T 4 -156.4970345 0.609356E-02 0.183E-01 0.10 1.0 T 5 -156.5031795 -0.614499E-02 0.753E-02 0.03 1.0 T 6 -156.5039116 -0.732053E-03 0.192E-02 0.04 1.0 T 7 -156.5039183 -0.673012E-05 0.817E-03 0.05 1.2 T 8 -156.5039244 -0.614876E-05 0.397E-03 0.04 2.6 T 9 -156.5039259 -0.144564E-05 0.168E-03 0.04 6.0 T 10 -156.5039260 -0.104656E-06 0.952E-04 0.04 10.7 T 11 -156.5039260 -0.423309E-07 0.560E-04 0.04 18.1 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.065 sec * total energy : -154.4801095 Eh change -0.4214063E-03 Eh gradient norm : 0.0073410 Eh/α predicted -0.3511063E-03 ( -16.68%) displ. norm : 0.7786750 α lambda -0.5288731E-03 maximum displ.: 0.3970113 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -156.4995876 -0.156500E+03 0.122E-01 0.02 0.0 T 2 -156.4823542 0.172334E-01 0.342E-01 0.16 1.0 T 3 -156.4996634 -0.173093E-01 0.873E-02 0.04 1.0 T 4 -156.4918208 0.784266E-02 0.209E-01 0.02 1.0 T 5 -156.4993069 -0.748613E-02 0.931E-02 0.06 1.0 T 6 -156.5004467 -0.113983E-02 0.249E-02 0.04 1.0 T 7 -156.5004831 -0.363657E-04 0.107E-02 0.04 1.0 T 8 -156.5004924 -0.926760E-05 0.482E-03 0.04 2.1 T 9 -156.5004943 -0.192240E-05 0.166E-03 0.04 6.1 T 10 -156.5004942 0.812741E-07 0.156E-03 0.04 6.5 T 11 -156.5004943 -0.884470E-07 0.900E-04 0.04 11.3 T 12 -156.5004944 -0.796725E-07 0.398E-04 0.04 25.5 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.065 sec * total energy : -154.4805676 Eh change -0.4581149E-03 Eh gradient norm : 0.0074758 Eh/α predicted -0.4247737E-03 ( -7.28%) displ. norm : 0.7200930 α lambda -0.5487139E-03 maximum displ.: 0.3780287 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -156.5034910 -0.156503E+03 0.978E-02 0.04 0.0 T 2 -156.4940388 0.945218E-02 0.255E-01 0.08 1.0 T 3 -156.5025086 -0.846976E-02 0.106E-01 0.02 1.0 T 4 -156.5008582 0.165040E-02 0.126E-01 0.08 1.0 T 5 -156.5011059 -0.247706E-03 0.123E-01 0.01 1.0 T 6 -156.5039150 -0.280917E-02 0.234E-02 0.04 1.0 T 7 -156.5039209 -0.588049E-05 0.110E-02 0.04 1.0 T 8 -156.5039272 -0.628920E-05 0.480E-03 0.04 2.1 T 9 -156.5039292 -0.200530E-05 0.161E-03 0.04 6.3 T 10 -156.5039293 -0.929195E-07 0.144E-03 0.04 7.0 T 11 -156.5039293 -0.322852E-07 0.562E-04 0.04 18.1 T 12 -156.5039293 -0.873928E-08 0.245E-04 0.04 41.5 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.062 sec * total energy : -154.4810166 Eh change -0.4490453E-03 Eh gradient norm : 0.0071579 Eh/α predicted -0.4166205E-03 ( -7.22%) displ. norm : 0.7315972 α lambda -0.4919481E-03 maximum displ.: 0.3992841 α in ANC's #1, #2, #3, ... * RMSD in coord.: 0.9865915 α energy gain -0.5180153E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0085483431207682E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010228 0.010284 0.010554 0.010586 0.010704 0.010828 0.010902 0.011095 0.011447 0.011594 0.011809 Highest eigenvalues 2.250813 2.256802 2.259988 2.288658 2.291653 2.296927 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -156.5018129 -0.156502E+03 0.103E-01 0.04 0.0 T 2 -156.4907049 0.111080E-01 0.277E-01 0.11 1.0 T 3 -156.5012048 -0.104999E-01 0.976E-02 0.03 1.0 T 4 -156.5022190 -0.101421E-02 0.610E-02 0.05 1.0 T 5 -156.5017739 0.445090E-03 0.542E-02 0.04 1.0 T 6 -156.5004200 0.135398E-02 0.923E-02 0.06 1.0 T 7 -156.5022747 -0.185474E-02 0.101E-02 0.05 1.0 T 8 -156.5022746 0.116565E-06 0.385E-03 0.05 2.6 T 9 -156.5022756 -0.100091E-05 0.174E-03 0.05 5.8 T 10 -156.5022757 -0.650837E-07 0.136E-03 0.05 7.5 T 11 -156.5022756 0.470300E-08 0.610E-04 0.05 16.7 T 12 -156.5022757 -0.330166E-07 0.228E-04 0.05 44.5 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.075 sec * total energy : -154.4814634 Eh change -0.4467357E-03 Eh gradient norm : 0.0074754 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1048864 α lambda -0.2288048E-03 maximum displ.: 0.0529865 α in ANC's #1, #6, #14, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -156.5053511 -0.156505E+03 0.278E-02 0.05 0.0 T 2 -156.5051113 0.239787E-03 0.420E-02 0.05 1.0 T 3 -156.5046546 0.456756E-03 0.578E-02 0.04 1.0 T 4 -156.5052111 -0.556500E-03 0.342E-02 0.05 1.0 T 5 -156.5052062 0.491177E-05 0.315E-02 0.04 1.0 T 6 -156.5053483 -0.142104E-03 0.111E-02 0.05 1.0 T 7 -156.5053639 -0.156572E-04 0.294E-03 0.05 3.5 T 8 -156.5053646 -0.717162E-06 0.122E-03 0.05 8.3 T 9 -156.5053648 -0.127655E-06 0.615E-04 0.05 16.5 T 10 -156.5053648 -0.858597E-08 0.439E-04 0.05 23.1 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.061 sec * total energy : -154.4816318 Eh change -0.1683725E-03 Eh gradient norm : 0.0042741 Eh/α predicted -0.1156613E-03 ( -31.31%) displ. norm : 0.3389468 α lambda -0.5434161E-03 maximum displ.: 0.1738378 α in ANC's #1, #6, #14, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -156.5112456 -0.156511E+03 0.100E-01 0.05 0.0 T 2 -156.4816412 0.296044E-01 0.389E-01 0.15 1.0 T 3 -156.5108487 -0.292075E-01 0.998E-02 0.07 1.0 T 4 -156.5098256 0.102316E-02 0.118E-01 0.04 1.0 T 5 -156.5111055 -0.127997E-02 0.870E-02 0.07 1.0 T 6 -156.5120766 -0.971038E-03 0.232E-02 0.05 1.0 T 7 -156.5121038 -0.272509E-04 0.102E-02 0.05 1.0 T 8 -156.5121113 -0.748881E-05 0.355E-03 0.05 2.9 T 9 -156.5121125 -0.115705E-05 0.172E-03 0.05 5.9 T 10 -156.5121125 0.230922E-07 0.130E-03 0.05 7.8 T 11 -156.5121124 0.509494E-07 0.996E-04 0.05 10.2 T 12 -156.5121125 -0.138036E-06 0.341E-04 0.05 29.8 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.070 sec * total energy : -154.4818524 Eh change -0.2206744E-03 Eh gradient norm : 0.0091841 Eh/α predicted -0.3029240E-03 ( 37.27%) displ. norm : 0.1871477 α lambda -0.2970866E-03 maximum displ.: 0.1035178 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -156.5099462 -0.156510E+03 0.419E-02 0.06 0.0 T 2 -156.5054020 0.454423E-02 0.150E-01 0.06 1.0 T 3 -156.5099054 -0.450341E-02 0.367E-02 0.06 1.0 T 4 -156.5094227 0.482736E-03 0.639E-02 0.05 1.0 T 5 -156.5100460 -0.623330E-03 0.216E-02 0.06 1.0 T 6 -156.5100538 -0.776538E-05 0.123E-02 0.06 1.0 T 7 -156.5100743 -0.205299E-04 0.298E-03 0.06 3.4 T 8 -156.5100753 -0.977144E-06 0.111E-03 0.06 9.1 T 9 -156.5100753 -0.284976E-08 0.720E-04 0.06 14.1 T 10 -156.5100753 -0.408376E-07 0.421E-04 0.06 24.1 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.071 sec * total energy : -154.4820927 Eh change -0.2402811E-03 Eh gradient norm : 0.0075812 Eh/α predicted -0.1537463E-03 ( -36.01%) displ. norm : 0.3984042 α lambda -0.4736274E-03 maximum displ.: 0.2268504 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -156.5050729 -0.156505E+03 0.778E-02 0.06 0.0 T 2 -156.4979650 0.710781E-02 0.197E-01 0.09 1.0 T 3 -156.5050341 -0.706908E-02 0.569E-02 0.06 1.0 T 4 -156.5016650 0.336910E-02 0.145E-01 0.06 1.0 T 5 -156.5052478 -0.358278E-02 0.383E-02 0.07 1.0 T 6 -156.5053651 -0.117325E-03 0.202E-02 0.06 1.0 T 7 -156.5054235 -0.583980E-04 0.560E-03 0.06 1.8 T 8 -156.5054262 -0.270885E-05 0.216E-03 0.06 4.7 T 9 -156.5054264 -0.158690E-06 0.148E-03 0.06 6.9 T 10 -156.5054266 -0.188122E-06 0.876E-04 0.06 11.6 T 11 -156.5054265 0.387166E-07 0.577E-04 0.06 17.6 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.064 sec * total energy : -154.4824774 Eh change -0.3847269E-03 Eh gradient norm : 0.0055039 Eh/α predicted -0.2744035E-03 ( -28.68%) displ. norm : 0.5469241 α lambda -0.5168365E-03 maximum displ.: 0.3167458 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -156.5008945 -0.156501E+03 0.968E-02 0.06 0.0 T 2 -156.4968364 0.405813E-02 0.167E-01 0.11 1.0 T 3 -156.4986498 -0.181343E-02 0.120E-01 0.05 1.0 T 4 -156.4933970 0.525283E-02 0.199E-01 0.09 1.0 T 5 -156.5008084 -0.741140E-02 0.556E-02 0.07 1.0 T 6 -156.5011523 -0.343847E-03 0.185E-02 0.06 1.0 T 7 -156.5011570 -0.479631E-05 0.655E-03 0.06 1.6 T 8 -156.5011586 -0.159802E-05 0.319E-03 0.06 3.2 T 9 -156.5011593 -0.619291E-06 0.184E-03 0.06 5.5 T 10 -156.5011596 -0.285227E-06 0.746E-04 0.06 13.6 T 11 -156.5011596 -0.773070E-08 0.463E-04 0.06 21.9 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.061 sec * total energy : -154.4829190 Eh change -0.4415906E-03 Eh gradient norm : 0.0075033 Eh/α predicted -0.3357182E-03 ( -23.98%) displ. norm : 0.5407306 α lambda -0.5443554E-03 maximum displ.: 0.3233351 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -156.4996841 -0.156500E+03 0.918E-02 0.06 0.0 T 2 -156.4982401 0.144403E-02 0.117E-01 0.06 1.0 T 3 -156.4986060 -0.365903E-03 0.932E-02 0.06 1.0 T 4 -156.4926401 0.596590E-02 0.188E-01 0.05 1.0 T 5 -156.4995537 -0.691361E-02 0.555E-02 0.07 1.0 T 6 -156.4998685 -0.314870E-03 0.232E-02 0.06 1.0 T 7 -156.4999245 -0.559703E-04 0.612E-03 0.06 1.7 T 8 -156.4999253 -0.786055E-06 0.321E-03 0.06 3.2 T 9 -156.4999254 -0.871513E-07 0.198E-03 0.06 5.1 T 10 -156.4999258 -0.411149E-06 0.927E-04 0.06 11.0 T 11 -156.4999258 -0.166897E-07 0.545E-04 0.06 18.6 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.069 sec * total energy : -154.4833993 Eh change -0.4803136E-03 Eh gradient norm : 0.0094276 Eh/α predicted -0.3517608E-03 ( -26.76%) displ. norm : 0.5513858 α lambda -0.6836237E-03 maximum displ.: 0.3422059 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -156.5024932 -0.156502E+03 0.919E-02 0.06 0.0 T 2 -156.4968925 0.560069E-02 0.180E-01 0.04 1.0 T 3 -156.4987877 -0.189515E-02 0.148E-01 0.11 1.0 T 4 -156.5024707 -0.368300E-02 0.616E-02 0.04 1.0 T 5 -156.5028192 -0.348579E-03 0.303E-02 0.05 1.0 T 6 -156.5028839 -0.646751E-04 0.182E-02 0.05 1.0 T 7 -156.5028906 -0.671739E-05 0.580E-03 0.05 1.8 T 8 -156.5028919 -0.129383E-05 0.252E-03 0.05 4.0 T 9 -156.5028920 -0.328116E-07 0.137E-03 0.05 7.4 T 10 -156.5028920 -0.834185E-07 0.988E-04 0.05 10.3 T 11 -156.5028921 -0.792520E-07 0.481E-04 0.05 21.1 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.070 sec * total energy : -154.4840002 Eh change -0.6008994E-03 Eh gradient norm : 0.0094885 Eh/α predicted -0.4457349E-03 ( -25.82%) displ. norm : 0.6200033 α lambda -0.7994740E-03 maximum displ.: 0.3953348 α in ANC's #1, #6, #9, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -156.5071521 -0.156507E+03 0.979E-02 0.05 0.0 T 2 -156.4932466 0.139055E-01 0.270E-01 0.04 1.0 T 3 -156.5035102 -0.102636E-01 0.156E-01 0.10 1.0 T 4 -156.5073707 -0.386045E-02 0.569E-02 0.05 1.0 T 5 -156.5076044 -0.233681E-03 0.374E-02 0.04 1.0 T 6 -156.5077418 -0.137428E-03 0.185E-02 0.04 1.0 T 7 -156.5077490 -0.723419E-05 0.663E-03 0.04 1.5 T 8 -156.5077502 -0.114574E-05 0.270E-03 0.04 3.8 T 9 -156.5077499 0.242592E-06 0.163E-03 0.04 6.2 T 10 -156.5077502 -0.254292E-06 0.112E-03 0.04 9.1 T 11 -156.5077503 -0.723231E-07 0.622E-04 0.04 16.3 T 12 -156.5077503 -0.162883E-07 0.235E-04 0.04 43.2 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.074 sec * total energy : -154.4847022 Eh change -0.7019126E-03 Eh gradient norm : 0.0080723 Eh/α predicted -0.5533991E-03 ( -21.16%) displ. norm : 0.6900929 α lambda -0.8608864E-03 maximum displ.: 0.4485878 α in ANC's #1, #6, #9, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -156.5116204 -0.156512E+03 0.937E-02 0.05 0.0 T 2 -156.5064870 0.513339E-02 0.176E-01 0.01 1.0 T 3 -156.5069432 -0.456219E-03 0.163E-01 0.12 1.0 T 4 -156.5119210 -0.497786E-02 0.468E-02 0.04 1.0 T 5 -156.5120372 -0.116169E-03 0.261E-02 0.04 1.0 T 6 -156.5120524 -0.151603E-04 0.160E-02 0.04 1.0 T 7 -156.5120586 -0.622692E-05 0.529E-03 0.04 1.9 T 8 -156.5120598 -0.123753E-05 0.220E-03 0.04 4.6 T 9 -156.5120598 0.646336E-07 0.128E-03 0.04 7.9 T 10 -156.5120599 -0.133905E-06 0.733E-04 0.04 13.8 T 11 -156.5120599 -0.146384E-07 0.333E-04 0.04 30.5 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.068 sec * total energy : -154.4854786 Eh change -0.7764768E-03 Eh gradient norm : 0.0076398 Eh/α predicted -0.6354341E-03 ( -18.16%) displ. norm : 0.7210179 α lambda -0.9614141E-03 maximum displ.: 0.4735545 α in ANC's #1, #6, #9, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -156.5152959 -0.156515E+03 0.843E-02 0.05 0.0 T 2 -156.5146445 0.651441E-03 0.991E-02 0.07 1.0 T 3 -156.5125256 0.211885E-02 0.126E-01 0.03 1.0 T 4 -156.5131041 -0.578522E-03 0.113E-01 0.09 1.0 T 5 -156.5155002 -0.239602E-02 0.291E-02 0.05 1.0 T 6 -156.5155393 -0.391744E-04 0.158E-02 0.05 1.0 T 7 -156.5155399 -0.559708E-06 0.593E-03 0.05 1.7 T 8 -156.5155417 -0.180980E-05 0.278E-03 0.05 3.7 T 9 -156.5155424 -0.678474E-06 0.128E-03 0.05 7.9 T 10 -156.5155425 -0.136483E-06 0.715E-04 0.05 14.2 T 11 -156.5155426 -0.390145E-07 0.381E-04 0.05 26.7 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.076 sec * total energy : -154.4863629 Eh change -0.8843120E-03 Eh gradient norm : 0.0087576 Eh/α predicted -0.7306153E-03 ( -17.38%) displ. norm : 0.7500937 α lambda -0.1141120E-02 maximum displ.: 0.4890321 α in ANC's #1, #6, #8, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -156.5163768 -0.156516E+03 0.919E-02 0.06 0.0 T 2 -156.5099865 0.639025E-02 0.198E-01 0.16 1.0 T 3 -156.5148266 -0.484006E-02 0.105E-01 0.06 1.0 T 4 -156.5157469 -0.920306E-03 0.863E-02 0.09 1.0 T 5 -156.5167830 -0.103616E-02 0.274E-02 0.07 1.0 T 6 -156.5167877 -0.462096E-05 0.111E-02 0.07 1.0 T 7 -156.5167992 -0.115557E-04 0.347E-03 0.07 2.9 T 8 -156.5167993 -0.683015E-07 0.222E-03 0.07 4.6 T 9 -156.5167995 -0.195863E-06 0.130E-03 0.07 7.8 T 10 -156.5167996 -0.136627E-06 0.476E-04 0.07 21.3 T 11 -156.5167996 -0.812693E-08 0.275E-04 0.07 37.0 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.067 sec * total energy : -154.4874253 Eh change -0.1062392E-02 Eh gradient norm : 0.0108454 Eh/α predicted -0.8915967E-03 ( -16.08%) displ. norm : 0.7701773 α lambda -0.1334915E-02 maximum displ.: 0.4885347 α in ANC's #1, #8, #6, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -156.5138441 -0.156514E+03 0.121E-01 0.08 0.0 T 2 -156.5024349 0.114091E-01 0.263E-01 0.25 1.0 T 3 -156.5148754 -0.124405E-01 0.636E-02 0.10 1.0 T 4 -156.5146093 0.266123E-03 0.727E-02 0.09 1.0 T 5 -156.5139470 0.662328E-03 0.815E-02 0.08 1.0 T 6 -156.5149930 -0.104607E-02 0.191E-02 0.09 1.0 T 7 -156.5150549 -0.618947E-04 0.310E-03 0.09 3.3 T 8 -156.5150524 0.257929E-05 0.476E-03 0.09 2.1 T 9 -156.5150557 -0.336047E-05 0.102E-03 0.09 9.9 T 10 -156.5150556 0.776351E-07 0.964E-04 0.09 10.5 T 11 -156.5150558 -0.123088E-06 0.312E-04 0.09 32.5 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.075 sec * total energy : -154.4886499 Eh change -0.1224546E-02 Eh gradient norm : 0.0125224 Eh/α predicted -0.1063379E-02 ( -13.16%) displ. norm : 0.7816391 α lambda -0.1407102E-02 maximum displ.: 0.4885384 α in ANC's #1, #8, #13, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -156.5087414 -0.156509E+03 0.139E-01 0.11 0.0 T 2 -156.4945663 0.141752E-01 0.293E-01 0.28 1.0 T 3 -156.5100870 -0.155208E-01 0.789E-02 0.12 1.0 T 4 -156.5101601 -0.730696E-04 0.688E-02 0.10 1.0 T 5 -156.5100533 0.106775E-03 0.612E-02 0.10 1.0 T 6 -156.5104419 -0.388557E-03 0.168E-02 0.11 1.0 T 7 -156.5104638 -0.219150E-04 0.338E-03 0.11 3.0 T 8 -156.5104629 0.924083E-06 0.411E-03 0.11 2.5 T 9 -156.5104646 -0.177830E-05 0.913E-04 0.11 11.1 T 10 -156.5104646 0.766887E-07 0.950E-04 0.11 10.7 T 11 -156.5104647 -0.114978E-06 0.337E-04 0.11 30.1 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.069 sec * total energy : -154.4898999 Eh change -0.1250042E-02 Eh gradient norm : 0.0130288 Eh/α predicted -0.1133397E-02 ( -9.33%) displ. norm : 0.7354402 α lambda -0.1347473E-02 maximum displ.: 0.4568824 α in ANC's #1, #8, #12, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -156.5067664 -0.156507E+03 0.136E-01 0.13 0.0 T 2 -156.4919061 0.148602E-01 0.294E-01 0.26 1.0 T 3 -156.5079937 -0.160875E-01 0.740E-02 0.14 1.0 T 4 -156.5078914 0.102295E-03 0.742E-02 0.12 1.0 T 5 -156.5081987 -0.307332E-03 0.432E-02 0.12 1.0 T 6 -156.5082655 -0.667662E-04 0.101E-02 0.13 1.0 T 7 -156.5082679 -0.243449E-05 0.350E-03 0.13 2.9 T 8 -156.5082686 -0.718242E-06 0.287E-03 0.13 3.5 T 9 -156.5082686 0.668470E-07 0.128E-03 0.13 8.0 T 10 -156.5082687 -0.166221E-06 0.608E-04 0.13 16.7 T 11 -156.5082688 -0.155071E-07 0.401E-04 0.13 25.3 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.060 sec * total energy : -154.4910544 Eh change -0.1154456E-02 Eh gradient norm : 0.0126418 Eh/α predicted -0.1038152E-02 ( -10.07%) displ. norm : 0.7331295 α lambda -0.1359507E-02 maximum displ.: 0.4760019 α in ANC's #1, #8, #12, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -156.5022634 -0.156502E+03 0.111E-01 0.14 0.0 T 2 -156.4932215 0.904188E-02 0.231E-01 0.20 1.0 T 3 -156.5018850 -0.866344E-02 0.853E-02 0.15 1.0 T 4 -156.5024639 -0.578891E-03 0.788E-02 0.15 1.0 T 5 -156.5028292 -0.365319E-03 0.220E-02 0.14 1.0 T 6 -156.5028672 -0.380168E-04 0.919E-03 0.14 1.1 T 7 -156.5028707 -0.350663E-05 0.415E-03 0.14 2.4 T 8 -156.5028708 -0.965517E-07 0.212E-03 0.14 4.8 T 9 -156.5028709 -0.602404E-07 0.138E-03 0.14 7.3 T 10 -156.5028708 0.532091E-08 0.708E-04 0.14 14.3 T 11 -156.5028709 -0.351970E-07 0.251E-04 0.14 40.4 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.061 sec * total energy : -154.4921155 Eh change -0.1061107E-02 Eh gradient norm : 0.0165737 Eh/α predicted -0.1045109E-02 ( -1.51%) displ. norm : 0.6350800 α lambda -0.1821817E-02 maximum displ.: 0.3616182 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -156.5155642 -0.156516E+03 0.111E-01 0.15 0.0 T 2 -156.5103753 0.518896E-02 0.180E-01 0.18 1.0 T 3 -156.5129660 -0.259076E-02 0.127E-01 0.16 1.0 T 4 -156.5153292 -0.236314E-02 0.879E-02 0.17 1.0 T 5 -156.5158230 -0.493892E-03 0.257E-02 0.15 1.0 T 6 -156.5159155 -0.924913E-04 0.956E-03 0.15 1.1 T 7 -156.5159190 -0.349398E-05 0.479E-03 0.15 2.1 T 8 -156.5159199 -0.915882E-06 0.182E-03 0.15 5.6 T 9 -156.5159200 -0.506520E-07 0.126E-03 0.15 8.1 T 10 -156.5159200 -0.727383E-08 0.519E-04 0.15 19.6 T 11 -156.5159200 -0.670553E-08 0.251E-04 0.15 40.5 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.070 sec * total energy : -154.4932585 Eh change -0.1142979E-02 Eh gradient norm : 0.0178823 Eh/α predicted -0.1278307E-02 ( 11.84%) displ. norm : 0.6118579 α lambda -0.1279651E-02 maximum displ.: 0.3840341 α in ANC's #1, #8, #12, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -156.5127843 -0.156513E+03 0.786E-02 0.16 0.0 T 2 -156.5122036 0.580668E-03 0.920E-02 0.16 1.0 T 3 -156.5115031 0.700559E-03 0.903E-02 0.17 1.0 T 4 -156.5119824 -0.479355E-03 0.773E-02 0.16 1.0 T 5 -156.5128072 -0.824717E-03 0.221E-02 0.16 1.0 T 6 -156.5128658 -0.586633E-04 0.672E-03 0.16 1.5 T 7 -156.5128681 -0.231178E-05 0.304E-03 0.16 3.3 T 8 -156.5128684 -0.230212E-06 0.221E-03 0.16 4.6 T 9 -156.5128685 -0.113794E-06 0.108E-03 0.16 9.4 T 10 -156.5128685 0.136611E-07 0.511E-04 0.16 19.9 T 11 -156.5128685 -0.217582E-07 0.259E-04 0.16 39.3 T SCC iter. ... 0 min, 0.198 sec gradient ... 0 min, 0.077 sec * total energy : -154.4942986 Eh change -0.1040177E-02 Eh gradient norm : 0.0176530 Eh/α predicted -0.8793615E-03 ( -15.46%) displ. norm : 0.5340477 α lambda -0.1501867E-02 maximum displ.: 0.2735508 α in ANC's #1, #12, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -156.5193165 -0.156519E+03 0.994E-02 0.17 0.0 T 2 -156.5063211 0.129954E-01 0.273E-01 0.20 1.0 T 3 -156.5196798 -0.133587E-01 0.624E-02 0.17 1.0 T 4 -156.5200080 -0.328184E-03 0.523E-02 0.16 1.0 T 5 -156.5199825 0.255207E-04 0.334E-02 0.16 1.0 T 6 -156.5200822 -0.996877E-04 0.856E-03 0.16 1.2 T 7 -156.5200897 -0.750193E-05 0.415E-03 0.16 2.4 T 8 -156.5200900 -0.347568E-06 0.215E-03 0.16 4.7 T 9 -156.5200901 -0.986837E-07 0.105E-03 0.16 9.6 T 10 -156.5200902 -0.548884E-07 0.558E-04 0.16 18.2 T 11 -156.5200902 -0.441861E-08 0.384E-04 0.16 26.4 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.068 sec * total energy : -154.4953790 Eh change -0.1080327E-02 Eh gradient norm : 0.0153259 Eh/α predicted -0.9651112E-03 ( -10.66%) displ. norm : 0.5705546 α lambda -0.1118906E-02 maximum displ.: 0.2958291 α in ANC's #1, #12, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -156.5197471 -0.156520E+03 0.848E-02 0.16 0.0 T 2 -156.5192674 0.479718E-03 0.113E-01 0.17 1.0 T 3 -156.5191744 0.930203E-04 0.739E-02 0.17 1.0 T 4 -156.5181898 0.984629E-03 0.961E-02 0.16 1.0 T 5 -156.5197003 -0.151056E-02 0.329E-02 0.17 1.0 T 6 -156.5198358 -0.135441E-03 0.862E-03 0.16 1.2 T 7 -156.5198373 -0.152536E-05 0.357E-03 0.16 2.8 T 8 -156.5198378 -0.471123E-06 0.159E-03 0.16 6.4 T 9 -156.5198378 -0.266795E-07 0.925E-04 0.16 11.0 T 10 -156.5198378 -0.112388E-07 0.371E-04 0.16 27.3 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.060 sec * total energy : -154.4962551 Eh change -0.8761001E-03 Eh gradient norm : 0.0157534 Eh/α predicted -0.7415765E-03 ( -15.35%) displ. norm : 0.4951069 α lambda -0.1364503E-02 maximum displ.: 0.1789541 α in ANC's #1, #12, #10, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -156.5249669 -0.156525E+03 0.906E-02 0.16 0.0 T 2 -156.5230290 0.193783E-02 0.138E-01 0.17 1.0 T 3 -156.5238280 -0.798930E-03 0.937E-02 0.18 1.0 T 4 -156.5243493 -0.521361E-03 0.850E-02 0.16 1.0 T 5 -156.5250618 -0.712435E-03 0.330E-02 0.16 1.0 T 6 -156.5251998 -0.137994E-03 0.982E-03 0.16 1.0 T 7 -156.5252034 -0.360759E-05 0.375E-03 0.16 2.7 T 8 -156.5252037 -0.317171E-06 0.163E-03 0.16 6.2 T 9 -156.5252038 -0.119558E-06 0.769E-04 0.16 13.2 T 10 -156.5252038 -0.205981E-07 0.442E-04 0.16 23.0 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.074 sec * total energy : -154.4970949 Eh change -0.8398105E-03 Eh gradient norm : 0.0143695 Eh/α predicted -0.8494945E-03 ( 1.15%) displ. norm : 0.5266027 α lambda -0.1010760E-02 maximum displ.: 0.2210752 α in ANC's #1, #12, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -156.5241897 -0.156524E+03 0.946E-02 0.16 0.0 T 2 -156.5208448 0.334486E-02 0.165E-01 0.19 1.0 T 3 -156.5230115 -0.216666E-02 0.908E-02 0.16 1.0 T 4 -156.5237624 -0.750880E-03 0.809E-02 0.17 1.0 T 5 -156.5244209 -0.658486E-03 0.272E-02 0.16 1.0 T 6 -156.5244384 -0.175014E-04 0.818E-03 0.16 1.2 T 7 -156.5244387 -0.317289E-06 0.384E-03 0.16 2.6 T 8 -156.5244391 -0.381734E-06 0.158E-03 0.16 6.4 T 9 -156.5244391 -0.523185E-07 0.110E-03 0.16 9.2 T 10 -156.5244391 -0.806511E-08 0.605E-04 0.16 16.8 T 11 -156.5244391 -0.757248E-08 0.239E-04 0.16 42.6 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.067 sec * total energy : -154.4976938 Eh change -0.5989264E-03 Eh gradient norm : 0.0145341 Eh/α predicted -0.6455304E-03 ( 7.78%) displ. norm : 0.2882160 α lambda -0.6037754E-03 maximum displ.: 0.1112548 α in ANC's #12, #1, #10, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -156.5205878 -0.156521E+03 0.516E-02 0.16 0.0 T 2 -156.5194420 0.114576E-02 0.957E-02 0.17 1.0 T 3 -156.5200952 -0.653110E-03 0.565E-02 0.16 1.0 T 4 -156.5205376 -0.442494E-03 0.377E-02 0.16 1.0 T 5 -156.5206558 -0.118179E-03 0.121E-02 0.16 1.0 T 6 -156.5206594 -0.354497E-05 0.671E-03 0.16 1.5 T 7 -156.5206601 -0.737908E-06 0.126E-03 0.16 8.0 T 8 -156.5206602 -0.959492E-07 0.832E-04 0.16 12.2 T 9 -156.5206602 -0.403924E-08 0.557E-04 0.16 18.2 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.069 sec * total energy : -154.4981140 Eh change -0.4202111E-03 Eh gradient norm : 0.0092574 Eh/α predicted -0.3269664E-03 ( -22.19%) displ. norm : 0.3548877 α lambda -0.5923830E-03 maximum displ.: 0.1552388 α in ANC's #8, #10, #22, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -156.5256727 -0.156526E+03 0.688E-02 0.16 0.0 T 2 -156.5255486 0.124085E-03 0.792E-02 0.16 1.0 T 3 -156.5254231 0.125465E-03 0.522E-02 0.16 1.0 T 4 -156.5239742 0.144889E-02 0.969E-02 0.18 1.0 T 5 -156.5256815 -0.170729E-02 0.199E-02 0.16 1.0 T 6 -156.5256998 -0.182922E-04 0.659E-03 0.16 1.5 T 7 -156.5257012 -0.140412E-05 0.237E-03 0.16 4.3 T 8 -156.5257015 -0.342135E-06 0.116E-03 0.16 8.8 T 9 -156.5257016 -0.213501E-07 0.807E-04 0.16 12.6 T 10 -156.5257016 -0.113997E-08 0.392E-04 0.16 25.9 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.076 sec * total energy : -154.4984475 Eh change -0.3334328E-03 Eh gradient norm : 0.0105503 Eh/α predicted -0.3334999E-03 ( 0.02%) displ. norm : 0.3982914 α lambda -0.5643439E-03 maximum displ.: 0.1197338 α in ANC's #22, #12, #4, ... * RMSD in coord.: 1.0281348 α energy gain -0.1743080E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0003550978349839E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010155 0.010313 0.010508 0.010725 0.010811 0.010888 0.011105 0.011249 0.011533 0.011698 0.011889 Highest eigenvalues 2.255053 2.267837 2.272602 2.290455 2.300192 2.306770 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -156.5228947 -0.156523E+03 0.792E-02 0.16 0.0 T 2 -156.5228235 0.712065E-04 0.108E-01 0.16 1.0 T 3 -156.5229052 -0.817017E-04 0.417E-02 0.16 1.0 T 4 -156.5222729 0.632371E-03 0.676E-02 0.16 1.0 T 5 -156.5225914 -0.318499E-03 0.428E-02 0.17 1.0 T 6 -156.5229272 -0.335877E-03 0.708E-03 0.16 1.4 T 7 -156.5229293 -0.202790E-05 0.226E-03 0.16 4.5 T 8 -156.5229295 -0.244127E-06 0.133E-03 0.16 7.6 T 9 -156.5229295 -0.106201E-07 0.777E-04 0.16 13.1 T 10 -156.5229295 -0.805761E-08 0.361E-04 0.16 28.1 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.067 sec * total energy : -154.4987414 Eh change -0.2939593E-03 Eh gradient norm : 0.0097650 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1189899 α lambda -0.3868030E-03 maximum displ.: 0.0416678 α in ANC's #14, #7, #16, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -156.5247527 -0.156525E+03 0.330E-02 0.16 0.0 T 2 -156.5247440 0.872545E-05 0.371E-02 0.16 1.0 T 3 -156.5247435 0.562071E-06 0.216E-02 0.16 1.0 T 4 -156.5244856 0.257826E-03 0.390E-02 0.17 1.0 T 5 -156.5247546 -0.268977E-03 0.109E-02 0.16 1.0 T 6 -156.5247695 -0.148773E-04 0.517E-03 0.16 2.0 T 7 -156.5247701 -0.636527E-06 0.131E-03 0.16 7.8 T 8 -156.5247702 -0.910890E-07 0.819E-04 0.16 12.4 T 9 -156.5247702 -0.934830E-08 0.492E-04 0.16 20.6 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.064 sec * total energy : -154.4989687 Eh change -0.2272809E-03 Eh gradient norm : 0.0054029 Eh/α predicted -0.1961404E-03 ( -13.70%) displ. norm : 0.2370662 α lambda -0.5227402E-03 maximum displ.: 0.0794894 α in ANC's #7, #1, #2, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -156.5274528 -0.156527E+03 0.641E-02 0.17 0.0 T 2 -156.5252179 0.223492E-02 0.137E-01 0.16 1.0 T 3 -156.5271400 -0.192209E-02 0.547E-02 0.17 1.0 T 4 -156.5272167 -0.767628E-04 0.573E-02 0.17 1.0 T 5 -156.5275634 -0.346638E-03 0.215E-02 0.17 1.0 T 6 -156.5275954 -0.320630E-04 0.902E-03 0.17 1.1 T 7 -156.5275968 -0.139460E-05 0.271E-03 0.17 3.7 T 8 -156.5275970 -0.153428E-06 0.136E-03 0.17 7.5 T 9 -156.5275970 -0.221167E-07 0.760E-04 0.17 13.4 T 10 -156.5275970 -0.726365E-08 0.442E-04 0.17 23.0 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.070 sec * total energy : -154.4991989 Eh change -0.2302218E-03 Eh gradient norm : 0.0074817 Eh/α predicted -0.2760593E-03 ( 19.91%) displ. norm : 0.1430643 α lambda -0.2130346E-03 maximum displ.: 0.0547795 α in ANC's #7, #2, #1, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -156.5267436 -0.156527E+03 0.279E-02 0.17 0.0 T 2 -156.5266932 0.503961E-04 0.283E-02 0.17 1.0 T 3 -156.5265609 0.132320E-03 0.334E-02 0.17 1.0 T 4 -156.5266178 -0.568269E-04 0.312E-02 0.17 1.0 T 5 -156.5267490 -0.131202E-03 0.482E-03 0.17 2.1 T 6 -156.5267499 -0.920199E-06 0.244E-03 0.17 4.2 T 7 -156.5267499 -0.416825E-07 0.807E-04 0.17 12.6 T 8 -156.5267499 -0.996823E-08 0.527E-04 0.17 19.3 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.068 sec * total energy : -154.4993819 Eh change -0.1829680E-03 Eh gradient norm : 0.0058143 Eh/α predicted -0.1086996E-03 ( -40.59%) displ. norm : 0.4307946 α lambda -0.4752390E-03 maximum displ.: 0.1667242 α in ANC's #7, #2, #3, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -156.5233904 -0.156523E+03 0.814E-02 0.17 0.0 T 2 -156.5232909 0.995020E-04 0.823E-02 0.17 1.0 T 3 -156.5230789 0.211949E-03 0.625E-02 0.17 1.0 T 4 -156.5212044 0.187451E-02 0.109E-01 0.18 1.0 T 5 -156.5233936 -0.218923E-02 0.230E-02 0.17 1.0 T 6 -156.5234218 -0.282005E-04 0.596E-03 0.17 1.7 T 7 -156.5234227 -0.859833E-06 0.268E-03 0.17 3.8 T 8 -156.5234229 -0.197563E-06 0.148E-03 0.17 6.9 T 9 -156.5234229 -0.412978E-07 0.870E-04 0.17 11.7 T 10 -156.5234229 -0.230725E-08 0.427E-04 0.17 23.8 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.077 sec * total energy : -154.4997028 Eh change -0.3209255E-03 Eh gradient norm : 0.0048761 Eh/α predicted -0.2817181E-03 ( -12.22%) displ. norm : 0.3416291 α lambda -0.2139378E-03 maximum displ.: 0.1307876 α in ANC's #7, #2, #3, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -156.5219962 -0.156522E+03 0.609E-02 0.17 0.0 T 2 -156.5218643 0.131921E-03 0.725E-02 0.17 1.0 T 3 -156.5217671 0.971332E-04 0.472E-02 0.17 1.0 T 4 -156.5206798 0.108732E-02 0.849E-02 0.17 1.0 T 5 -156.5219864 -0.130662E-02 0.200E-02 0.17 1.0 T 6 -156.5220156 -0.291717E-04 0.381E-03 0.17 2.7 T 7 -156.5220158 -0.208688E-06 0.203E-03 0.17 5.0 T 8 -156.5220160 -0.128420E-06 0.108E-03 0.17 9.4 T 9 -156.5220160 -0.152693E-07 0.539E-04 0.17 18.8 T 10 -156.5220160 -0.529309E-08 0.286E-04 0.17 35.6 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.076 sec * total energy : -154.4998744 Eh change -0.1716272E-03 Eh gradient norm : 0.0057090 Eh/α predicted -0.1194535E-03 ( -30.40%) displ. norm : 0.4409250 α lambda -0.2978718E-03 maximum displ.: 0.1814433 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -156.5220789 -0.156522E+03 0.738E-02 0.16 0.0 T 2 -156.5213876 0.691255E-03 0.104E-01 0.16 1.0 T 3 -156.5213607 0.268965E-04 0.696E-02 0.17 1.0 T 4 -156.5210697 0.290995E-03 0.811E-02 0.16 1.0 T 5 -156.5221121 -0.104240E-02 0.214E-02 0.17 1.0 T 6 -156.5221299 -0.177784E-04 0.473E-03 0.16 2.1 T 7 -156.5221301 -0.186791E-06 0.247E-03 0.16 4.1 T 8 -156.5221303 -0.198581E-06 0.143E-03 0.16 7.1 T 9 -156.5221303 -0.467642E-07 0.555E-04 0.16 18.3 T 10 -156.5221304 -0.765581E-08 0.350E-04 0.16 29.0 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.074 sec * total energy : -154.5001142 Eh change -0.2397705E-03 Eh gradient norm : 0.0049484 Eh/α predicted -0.1778925E-03 ( -25.81%) displ. norm : 0.4720610 α lambda -0.3272289E-03 maximum displ.: 0.2078926 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -156.5237064 -0.156524E+03 0.754E-02 0.16 0.0 T 2 -156.5220007 0.170574E-02 0.127E-01 0.16 1.0 T 3 -156.5228096 -0.808969E-03 0.765E-02 0.17 1.0 T 4 -156.5232494 -0.439748E-03 0.664E-02 0.16 1.0 T 5 -156.5237900 -0.540619E-03 0.203E-02 0.16 1.0 T 6 -156.5238023 -0.123139E-04 0.570E-03 0.16 1.8 T 7 -156.5238028 -0.443880E-06 0.246E-03 0.16 4.1 T 8 -156.5238029 -0.181481E-06 0.136E-03 0.16 7.5 T 9 -156.5238031 -0.115826E-06 0.629E-04 0.16 16.1 T 10 -156.5238031 0.155262E-08 0.390E-04 0.16 26.0 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.075 sec * total energy : -154.5003812 Eh change -0.2670321E-03 Eh gradient norm : 0.0043207 Eh/α predicted -0.2000755E-03 ( -25.07%) displ. norm : 0.4874053 α lambda -0.3132578E-03 maximum displ.: 0.2267708 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -156.5256897 -0.156526E+03 0.750E-02 0.16 0.0 T 2 -156.5229010 0.278868E-02 0.146E-01 0.16 1.0 T 3 -156.5248088 -0.190779E-02 0.774E-02 0.17 1.0 T 4 -156.5255263 -0.717591E-03 0.566E-02 0.15 1.0 T 5 -156.5258129 -0.286514E-03 0.202E-02 0.15 1.0 T 6 -156.5258278 -0.149075E-04 0.597E-03 0.16 1.7 T 7 -156.5258290 -0.123751E-05 0.265E-03 0.16 3.8 T 8 -156.5258291 -0.107497E-06 0.122E-03 0.16 8.3 T 9 -156.5258293 -0.145194E-06 0.617E-04 0.16 16.5 T 10 -156.5258293 -0.867971E-09 0.397E-04 0.16 25.6 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.067 sec * total energy : -154.5006353 Eh change -0.2541077E-03 Eh gradient norm : 0.0047922 Eh/α predicted -0.1938409E-03 ( -23.72%) displ. norm : 0.4754158 α lambda -0.2867738E-03 maximum displ.: 0.2334792 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -156.5275252 -0.156528E+03 0.685E-02 0.15 0.0 T 2 -156.5245191 0.300615E-02 0.143E-01 0.15 1.0 T 3 -156.5267470 -0.222789E-02 0.732E-02 0.17 1.0 T 4 -156.5275180 -0.770982E-03 0.463E-02 0.15 1.0 T 5 -156.5276515 -0.133557E-03 0.189E-02 0.15 1.0 T 6 -156.5276642 -0.127130E-04 0.567E-03 0.15 1.8 T 7 -156.5276663 -0.202788E-05 0.259E-03 0.15 3.9 T 8 -156.5276663 -0.414257E-07 0.112E-03 0.15 9.0 T 9 -156.5276664 -0.138792E-06 0.536E-04 0.15 18.9 T 10 -156.5276664 0.638323E-09 0.346E-04 0.15 29.3 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.072 sec * total energy : -154.5008680 Eh change -0.2326980E-03 Eh gradient norm : 0.0048673 Eh/α predicted -0.1758021E-03 ( -24.45%) displ. norm : 0.4634426 α lambda -0.2568700E-03 maximum displ.: 0.2411316 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -156.5271102 -0.156527E+03 0.675E-02 0.15 0.0 T 2 -156.5243956 0.271460E-02 0.138E-01 0.15 1.0 T 3 -156.5262484 -0.185280E-02 0.752E-02 0.16 1.0 T 4 -156.5270846 -0.836149E-03 0.459E-02 0.15 1.0 T 5 -156.5272198 -0.135188E-03 0.189E-02 0.15 1.0 T 6 -156.5272320 -0.122674E-04 0.524E-03 0.15 1.9 T 7 -156.5272333 -0.126470E-05 0.253E-03 0.15 4.0 T 8 -156.5272334 -0.602023E-07 0.112E-03 0.15 9.0 T 9 -156.5272335 -0.121427E-06 0.577E-04 0.15 17.6 T 10 -156.5272335 0.433016E-08 0.353E-04 0.15 28.8 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.071 sec * total energy : -154.5010749 Eh change -0.2068932E-03 Eh gradient norm : 0.0039086 Eh/α predicted -0.1560205E-03 ( -24.59%) displ. norm : 0.4305433 α lambda -0.2875574E-03 maximum displ.: 0.2268331 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -156.5301063 -0.156530E+03 0.498E-02 0.15 0.0 T 2 -156.5290784 0.102784E-02 0.826E-02 0.14 1.0 T 3 -156.5293701 -0.291685E-03 0.662E-02 0.16 1.0 T 4 -156.5301100 -0.739885E-03 0.320E-02 0.15 1.0 T 5 -156.5301553 -0.453083E-04 0.105E-02 0.15 1.0 T 6 -156.5301596 -0.430416E-05 0.419E-03 0.15 2.4 T 7 -156.5301600 -0.401349E-06 0.173E-03 0.15 5.9 T 8 -156.5301601 -0.827078E-07 0.105E-03 0.15 9.7 T 9 -156.5301602 -0.965499E-07 0.464E-04 0.15 21.9 T 10 -156.5301602 -0.216380E-08 0.325E-04 0.15 31.3 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.065 sec * total energy : -154.5012268 Eh change -0.1518298E-03 Eh gradient norm : 0.0065411 Eh/α predicted -0.1704309E-03 ( 12.25%) displ. norm : 0.3543917 α lambda -0.2679472E-03 maximum displ.: 0.2049343 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -156.5268832 -0.156527E+03 0.534E-02 0.15 0.0 T 2 -156.5263241 0.559140E-03 0.821E-02 0.14 1.0 T 3 -156.5262858 0.382001E-04 0.600E-02 0.16 1.0 T 4 -156.5265583 -0.272472E-03 0.504E-02 0.14 1.0 T 5 -156.5269079 -0.349598E-03 0.156E-02 0.15 1.0 T 6 -156.5269157 -0.777235E-05 0.383E-03 0.15 2.7 T 7 -156.5269159 -0.247004E-06 0.186E-03 0.15 5.4 T 8 -156.5269161 -0.131430E-06 0.114E-03 0.15 8.9 T 9 -156.5269161 -0.170937E-07 0.511E-04 0.15 19.9 T 10 -156.5269161 -0.758499E-08 0.278E-04 0.15 36.6 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.068 sec * total energy : -154.5014266 Eh change -0.1998781E-03 Eh gradient norm : 0.0042870 Eh/α predicted -0.1507999E-03 ( -24.55%) displ. norm : 0.3174402 α lambda -0.2044666E-03 maximum displ.: 0.1898959 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -156.5252586 -0.156525E+03 0.385E-02 0.15 0.0 T 2 -156.5252261 0.324390E-04 0.466E-02 0.15 1.0 T 3 -156.5251898 0.363637E-04 0.280E-02 0.15 1.0 T 4 -156.5246666 0.523144E-03 0.557E-02 0.14 1.0 T 5 -156.5252506 -0.583937E-03 0.143E-02 0.15 1.0 T 6 -156.5252684 -0.178500E-04 0.319E-03 0.15 3.2 T 7 -156.5252686 -0.199089E-06 0.137E-03 0.15 7.4 T 8 -156.5252687 -0.103200E-06 0.827E-04 0.15 12.3 T 9 -156.5252687 -0.154660E-08 0.354E-04 0.15 28.7 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.062 sec * total energy : -154.5016057 Eh change -0.1790459E-03 Eh gradient norm : 0.0051242 Eh/α predicted -0.1125368E-03 ( -37.15%) displ. norm : 0.4306981 α lambda -0.3258178E-03 maximum displ.: 0.2482397 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -156.5245127 -0.156525E+03 0.477E-02 0.15 0.0 T 2 -156.5244376 0.750980E-04 0.563E-02 0.15 1.0 T 3 -156.5243082 0.129477E-03 0.393E-02 0.15 1.0 T 4 -156.5239537 0.354490E-03 0.569E-02 0.16 1.0 T 5 -156.5245297 -0.575985E-03 0.143E-02 0.15 1.0 T 6 -156.5245316 -0.191775E-05 0.520E-03 0.15 2.0 T 7 -156.5245335 -0.187229E-05 0.191E-03 0.15 5.3 T 8 -156.5245337 -0.276014E-06 0.105E-03 0.15 9.7 T 9 -156.5245337 0.469748E-08 0.503E-04 0.15 20.2 T 10 -156.5245337 -0.215483E-07 0.237E-04 0.15 42.9 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.050 sec * total energy : -154.5018847 Eh change -0.2790438E-03 Eh gradient norm : 0.0050116 Eh/α predicted -0.1931315E-03 ( -30.79%) displ. norm : 0.5734847 α lambda -0.3720057E-03 maximum displ.: 0.3324963 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -156.5241135 -0.156524E+03 0.578E-02 0.15 0.0 T 2 -156.5240832 0.302695E-04 0.641E-02 0.16 1.0 T 3 -156.5240356 0.476154E-04 0.363E-02 0.15 1.0 T 4 -156.5230999 0.935653E-03 0.738E-02 0.17 1.0 T 5 -156.5241156 -0.101569E-02 0.191E-02 0.15 1.0 T 6 -156.5241384 -0.227292E-04 0.596E-03 0.15 1.7 T 7 -156.5241402 -0.180623E-05 0.208E-03 0.15 4.9 T 8 -156.5241404 -0.256419E-06 0.132E-03 0.15 7.7 T 9 -156.5241404 -0.365645E-09 0.607E-04 0.15 16.7 T 10 -156.5241404 -0.238597E-07 0.291E-04 0.15 34.8 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.050 sec * total energy : -154.5021931 Eh change -0.3083625E-03 Eh gradient norm : 0.0048160 Eh/α predicted -0.2471815E-03 ( -19.84%) displ. norm : 0.6056564 α lambda -0.3244026E-03 maximum displ.: 0.3604763 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -156.5243483 -0.156524E+03 0.551E-02 0.15 0.0 T 2 -156.5242453 0.103013E-03 0.628E-02 0.15 1.0 T 3 -156.5240815 0.163766E-03 0.473E-02 0.16 1.0 T 4 -156.5234567 0.624846E-03 0.699E-02 0.15 1.0 T 5 -156.5243570 -0.900332E-03 0.174E-02 0.16 1.0 T 6 -156.5243728 -0.158078E-04 0.492E-03 0.15 2.1 T 7 -156.5243729 -0.891161E-07 0.214E-03 0.15 4.7 T 8 -156.5243732 -0.265010E-06 0.131E-03 0.15 7.7 T 9 -156.5243732 -0.303682E-07 0.551E-04 0.15 18.4 T 10 -156.5243732 -0.111519E-07 0.334E-04 0.15 30.4 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.050 sec * total energy : -154.5024678 Eh change -0.2746654E-03 Eh gradient norm : 0.0046468 Eh/α predicted -0.2217005E-03 ( -19.28%) displ. norm : 0.6107363 α lambda -0.3174429E-03 maximum displ.: 0.3708535 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -156.5255829 -0.156526E+03 0.524E-02 0.15 0.0 T 2 -156.5247956 0.787376E-03 0.820E-02 0.15 1.0 T 3 -156.5249139 -0.118297E-03 0.632E-02 0.16 1.0 T 4 -156.5254580 -0.544109E-03 0.416E-02 0.15 1.0 T 5 -156.5256264 -0.168409E-03 0.127E-02 0.15 1.0 T 6 -156.5256293 -0.287814E-05 0.470E-03 0.15 2.2 T 7 -156.5256296 -0.315807E-06 0.172E-03 0.15 5.9 T 8 -156.5256297 -0.135716E-06 0.120E-03 0.15 8.4 T 9 -156.5256298 -0.450032E-07 0.487E-04 0.15 20.9 T 10 -156.5256298 -0.418646E-08 0.302E-04 0.15 33.6 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.050 sec * total energy : -154.5027495 Eh change -0.2817861E-03 Eh gradient norm : 0.0040098 Eh/α predicted -0.2179255E-03 ( -22.66%) displ. norm : 0.6681741 α lambda -0.3581196E-03 maximum displ.: 0.4089693 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -156.5272274 -0.156527E+03 0.598E-02 0.15 0.0 T 2 -156.5248412 0.238618E-02 0.123E-01 0.14 1.0 T 3 -156.5265997 -0.175850E-02 0.654E-02 0.16 1.0 T 4 -156.5272460 -0.646248E-03 0.412E-02 0.15 1.0 T 5 -156.5273248 -0.787838E-04 0.129E-02 0.15 1.0 T 6 -156.5273319 -0.712253E-05 0.525E-03 0.15 1.9 T 7 -156.5273330 -0.105639E-05 0.175E-03 0.15 5.8 T 8 -156.5273330 -0.717014E-07 0.117E-03 0.15 8.7 T 9 -156.5273331 -0.983933E-07 0.623E-04 0.15 16.3 T 10 -156.5273331 0.472454E-09 0.378E-04 0.15 26.9 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.050 sec * total energy : -154.5030638 Eh change -0.3142403E-03 Eh gradient norm : 0.0037171 Eh/α predicted -0.2590040E-03 ( -17.58%) displ. norm : 0.7059104 α lambda -0.3473489E-03 maximum displ.: 0.4342387 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -156.5276600 -0.156528E+03 0.673E-02 0.14 0.0 T 2 -156.5238481 0.381189E-02 0.153E-01 0.14 1.0 T 3 -156.5269782 -0.313010E-02 0.709E-02 0.16 1.0 T 4 -156.5277345 -0.756297E-03 0.431E-02 0.14 1.0 T 5 -156.5277972 -0.626129E-04 0.140E-02 0.14 1.0 T 6 -156.5278093 -0.121601E-04 0.514E-03 0.14 2.0 T 7 -156.5278111 -0.179462E-05 0.167E-03 0.14 6.1 T 8 -156.5278112 -0.462974E-07 0.109E-03 0.14 9.3 T 9 -156.5278112 -0.863579E-07 0.705E-04 0.14 14.4 T 10 -156.5278113 -0.147817E-07 0.442E-04 0.14 23.0 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.050 sec * total energy : -154.5033674 Eh change -0.3036017E-03 Eh gradient norm : 0.0038622 Eh/α predicted -0.2602200E-03 ( -14.29%) displ. norm : 0.6689068 α lambda -0.2856842E-03 maximum displ.: 0.4181069 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -156.5275426 -0.156528E+03 0.646E-02 0.14 0.0 T 2 -156.5239647 0.357791E-02 0.149E-01 0.13 1.0 T 3 -156.5268407 -0.287603E-02 0.707E-02 0.15 1.0 T 4 -156.5276101 -0.769427E-03 0.390E-02 0.14 1.0 T 5 -156.5276604 -0.502535E-04 0.135E-02 0.13 1.0 T 6 -156.5276732 -0.127925E-04 0.424E-03 0.14 2.4 T 7 -156.5276746 -0.138149E-05 0.150E-03 0.14 6.8 T 8 -156.5276746 -0.765590E-07 0.118E-03 0.14 8.6 T 9 -156.5276747 -0.555517E-07 0.681E-04 0.14 14.9 T 10 -156.5276747 0.619480E-08 0.351E-04 0.14 28.9 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.050 sec * total energy : -154.5036147 Eh change -0.2472686E-03 Eh gradient norm : 0.0035327 Eh/α predicted -0.2067565E-03 ( -16.38%) displ. norm : 0.6150447 α lambda -0.2252850E-03 maximum displ.: 0.3912056 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -156.5272981 -0.156527E+03 0.597E-02 0.14 0.0 T 2 -156.5250411 0.225698E-02 0.125E-01 0.13 1.0 T 3 -156.5264665 -0.142538E-02 0.721E-02 0.15 1.0 T 4 -156.5272992 -0.832713E-03 0.361E-02 0.13 1.0 T 5 -156.5273699 -0.706914E-04 0.126E-02 0.13 1.0 T 6 -156.5273805 -0.106508E-04 0.332E-03 0.13 3.1 T 7 -156.5273810 -0.449999E-06 0.170E-03 0.13 6.0 T 8 -156.5273811 -0.118184E-06 0.124E-03 0.13 8.2 T 9 -156.5273811 -0.310675E-07 0.484E-04 0.13 21.0 T 10 -156.5273811 0.438746E-09 0.345E-04 0.13 29.4 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.050 sec * total energy : -154.5038101 Eh change -0.1954621E-03 Eh gradient norm : 0.0028104 Eh/α predicted -0.1552557E-03 ( -20.57%) displ. norm : 0.5510118 α lambda -0.1726824E-03 maximum displ.: 0.3569027 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -156.5276137 -0.156528E+03 0.516E-02 0.13 0.0 T 2 -156.5265465 0.106714E-02 0.940E-02 0.13 1.0 T 3 -156.5268517 -0.305207E-03 0.663E-02 0.14 1.0 T 4 -156.5275461 -0.694324E-03 0.344E-02 0.13 1.0 T 5 -156.5276515 -0.105414E-03 0.103E-02 0.13 1.0 T 6 -156.5276562 -0.467956E-05 0.268E-03 0.13 3.8 T 7 -156.5276562 -0.532492E-07 0.119E-03 0.13 8.5 T 8 -156.5276563 -0.946482E-07 0.102E-03 0.13 9.9 T 9 -156.5276563 -0.146821E-08 0.494E-04 0.13 20.6 T 10 -156.5276563 -0.116473E-07 0.285E-04 0.13 35.6 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.051 sec * total energy : -154.5039554 Eh change -0.1452461E-03 Eh gradient norm : 0.0021766 Eh/α predicted -0.1125603E-03 ( -22.50%) displ. norm : 0.4648348 α lambda -0.1200396E-03 maximum displ.: 0.3060107 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -156.5277176 -0.156528E+03 0.429E-02 0.13 0.0 T 2 -156.5274202 0.297323E-03 0.640E-02 0.13 1.0 T 3 -156.5272572 0.163070E-03 0.513E-02 0.14 1.0 T 4 -156.5275162 -0.258980E-03 0.385E-02 0.13 1.0 T 5 -156.5277328 -0.216598E-03 0.101E-02 0.13 1.0 T 6 -156.5277344 -0.162979E-05 0.262E-03 0.13 3.9 T 7 -156.5277344 -0.560736E-07 0.123E-03 0.13 8.2 T 8 -156.5277345 -0.840944E-07 0.973E-04 0.13 10.4 T 9 -156.5277345 0.941185E-08 0.444E-04 0.13 22.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.050 sec * total energy : -154.5040588 Eh change -0.1034551E-03 Eh gradient norm : 0.0020101 Eh/α predicted -0.7298950E-04 ( -29.45%) displ. norm : 0.4021480 α lambda -0.9498869E-04 maximum displ.: 0.2705127 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -156.5290546 -0.156529E+03 0.348E-02 0.13 0.0 T 2 -156.5289570 0.976866E-04 0.450E-02 0.13 1.0 T 3 -156.5288219 0.135090E-03 0.378E-02 0.13 1.0 T 4 -156.5287608 0.610933E-04 0.420E-02 0.12 1.0 T 5 -156.5290618 -0.300987E-03 0.897E-03 0.13 1.1 T 6 -156.5290634 -0.167246E-05 0.280E-03 0.13 3.6 T 7 -156.5290635 -0.733046E-07 0.118E-03 0.13 8.6 T 8 -156.5290636 -0.670643E-07 0.808E-04 0.13 12.6 T 9 -156.5290636 0.660432E-08 0.400E-04 0.13 25.4 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.050 sec * total energy : -154.5041397 Eh change -0.8086631E-04 Eh gradient norm : 0.0022670 Eh/α predicted -0.5517892E-04 ( -31.77%) displ. norm : 0.3773787 α lambda -0.8206847E-04 maximum displ.: 0.2574512 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -156.5284933 -0.156528E+03 0.358E-02 0.13 0.0 T 2 -156.5284750 0.182950E-04 0.455E-02 0.13 1.0 T 3 -156.5284600 0.150533E-04 0.227E-02 0.13 1.0 T 4 -156.5278077 0.652302E-03 0.590E-02 0.12 1.0 T 5 -156.5284897 -0.682085E-03 0.129E-02 0.13 1.0 T 6 -156.5285000 -0.102569E-04 0.309E-03 0.13 3.3 T 7 -156.5285002 -0.176656E-06 0.131E-03 0.13 7.8 T 8 -156.5285002 -0.628840E-07 0.765E-04 0.13 13.3 T 9 -156.5285002 0.299647E-08 0.401E-04 0.13 25.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.050 sec * total energy : -154.5042079 Eh change -0.6823037E-04 Eh gradient norm : 0.0020780 Eh/α predicted -0.4687928E-04 ( -31.29%) displ. norm : 0.2718338 α lambda -0.5997042E-04 maximum displ.: 0.1922100 α in ANC's #2, #3, #1, ... * RMSD in coord.: 1.0380732 α energy gain -0.5760466E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0047431778585584E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010128 0.010280 0.010404 0.010685 0.010818 0.010903 0.011080 0.011326 0.011574 0.011692 0.011898 Highest eigenvalues 2.260175 2.261530 2.266678 2.291698 2.301750 2.303047 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -156.5295947 -0.156530E+03 0.231E-02 0.12 0.0 T 2 -156.5295938 0.833425E-06 0.249E-02 0.12 1.0 T 3 -156.5295956 -0.176968E-05 0.137E-02 0.12 1.0 T 4 -156.5295434 0.522210E-04 0.177E-02 0.12 1.0 T 5 -156.5295693 -0.259391E-04 0.123E-02 0.13 1.0 T 6 -156.5295971 -0.277389E-04 0.237E-03 0.12 4.3 T 7 -156.5295974 -0.311804E-06 0.712E-04 0.12 14.3 T 8 -156.5295974 -0.244239E-07 0.534E-04 0.12 19.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.051 sec * total energy : -154.5042607 Eh change -0.5282081E-04 Eh gradient norm : 0.0014851 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0516293 α lambda -0.1656295E-04 maximum displ.: 0.0331006 α in ANC's #3, #2, #13, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -156.5299479 -0.156530E+03 0.814E-03 0.12 0.0 T 2 -156.5299474 0.507709E-06 0.706E-03 0.12 1.4 T 3 -156.5299435 0.387345E-05 0.748E-03 0.12 1.4 T 4 -156.5299212 0.223585E-04 0.119E-02 0.13 1.0 T 5 -156.5299475 -0.262984E-04 0.289E-03 0.12 3.5 T 6 -156.5299484 -0.969466E-06 0.959E-04 0.12 10.6 T 7 -156.5299485 -0.258259E-07 0.288E-04 0.12 35.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.050 sec * total energy : -154.5042822 Eh change -0.2147852E-04 Eh gradient norm : 0.0006793 Eh/α predicted -0.8528841E-05 ( -60.29%) displ. norm : 0.2036206 α lambda -0.5448811E-04 maximum displ.: 0.1147235 α in ANC's #3, #2, #13, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -156.5302560 -0.156530E+03 0.392E-02 0.12 0.0 T 2 -156.5278104 0.244560E-02 0.117E-01 0.14 1.0 T 3 -156.5302159 -0.240552E-02 0.319E-02 0.12 1.0 T 4 -156.5303137 -0.977798E-04 0.277E-02 0.13 1.0 T 5 -156.5303503 -0.366765E-04 0.873E-03 0.12 1.2 T 6 -156.5303524 -0.208302E-05 0.480E-03 0.12 2.1 T 7 -156.5303531 -0.676803E-06 0.120E-03 0.12 8.4 T 8 -156.5303531 0.209502E-08 0.719E-04 0.12 14.1 T 9 -156.5303531 -0.243777E-07 0.369E-04 0.12 27.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.050 sec * total energy : -154.5042986 Eh change -0.1634044E-04 Eh gradient norm : 0.0037839 Eh/α predicted -0.2774625E-04 ( 69.80%) displ. norm : 0.1165312 α lambda -0.7289853E-04 maximum displ.: 0.0751798 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -156.5300252 -0.156530E+03 0.173E-02 0.12 0.0 T 2 -156.5299828 0.424427E-04 0.227E-02 0.12 1.0 T 3 -156.5299351 0.476994E-04 0.227E-02 0.12 1.0 T 4 -156.5299713 -0.361904E-04 0.203E-02 0.12 1.0 T 5 -156.5300265 -0.552456E-04 0.475E-03 0.12 2.1 T 6 -156.5300289 -0.234992E-05 0.183E-03 0.12 5.6 T 7 -156.5300290 -0.137439E-06 0.583E-04 0.12 17.4 T 8 -156.5300290 -0.151884E-07 0.377E-04 0.12 26.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.050 sec * total energy : -154.5043484 Eh change -0.4984001E-04 Eh gradient norm : 0.0030240 Eh/α predicted -0.3694652E-04 ( -25.87%) displ. norm : 0.0783976 α lambda -0.3280834E-04 maximum displ.: 0.0537181 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -156.5300090 -0.156530E+03 0.961E-03 0.12 0.0 T 2 -156.5300025 0.649928E-05 0.118E-02 0.12 1.0 T 3 -156.5299884 0.141113E-04 0.112E-02 0.12 1.0 T 4 -156.5299811 0.725504E-05 0.135E-02 0.12 1.0 T 5 -156.5300095 -0.284051E-04 0.259E-03 0.12 3.9 T 6 -156.5300100 -0.483100E-06 0.160E-03 0.12 6.4 T 7 -156.5300101 -0.141147E-06 0.371E-04 0.12 27.4 T 8 -156.5300101 -0.730591E-08 0.230E-04 0.12 44.1 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.050 sec * total energy : -154.5043740 Eh change -0.2561488E-04 Eh gradient norm : 0.0020401 Eh/α predicted -0.1650658E-04 ( -35.56%) displ. norm : 0.1032555 α lambda -0.3339930E-04 maximum displ.: 0.0696047 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -156.5300339 -0.156530E+03 0.122E-02 0.12 0.0 T 2 -156.5298698 0.164144E-03 0.303E-02 0.13 1.0 T 3 -156.5299993 -0.129503E-03 0.153E-02 0.12 1.0 T 4 -156.5300390 -0.397438E-04 0.817E-03 0.12 1.2 T 5 -156.5300389 0.169226E-06 0.381E-03 0.12 2.7 T 6 -156.5300399 -0.997294E-06 0.225E-03 0.12 4.5 T 7 -156.5300403 -0.447753E-06 0.329E-04 0.12 30.8 T 8 -156.5300403 -0.386945E-08 0.257E-04 0.12 39.5 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.050 sec * total energy : -154.5044010 Eh change -0.2701105E-04 Eh gradient norm : 0.0011245 Eh/α predicted -0.1688262E-04 ( -37.50%) displ. norm : 0.2324919 α lambda -0.3772965E-04 maximum displ.: 0.1542240 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -156.5297799 -0.156530E+03 0.264E-02 0.12 0.0 T 2 -156.5285825 0.119736E-02 0.791E-02 0.13 1.0 T 3 -156.5297139 -0.113132E-02 0.259E-02 0.12 1.0 T 4 -156.5298137 -0.998090E-04 0.184E-02 0.12 1.0 T 5 -156.5298187 -0.506915E-05 0.731E-03 0.12 1.4 T 6 -156.5298227 -0.395166E-05 0.358E-03 0.12 2.8 T 7 -156.5298239 -0.123702E-05 0.579E-04 0.12 17.5 T 8 -156.5298239 -0.154623E-08 0.415E-04 0.12 24.5 T 9 -156.5298239 -0.809504E-08 0.308E-04 0.12 33.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.050 sec * total energy : -154.5044412 Eh change -0.4017961E-04 Eh gradient norm : 0.0022446 Eh/α predicted -0.1933001E-04 ( -51.89%) displ. norm : 0.1326684 α lambda -0.2503730E-04 maximum displ.: 0.0884809 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -156.5297535 -0.156530E+03 0.133E-02 0.12 0.0 T 2 -156.5294831 0.270454E-03 0.376E-02 0.13 1.0 T 3 -156.5297332 -0.250115E-03 0.135E-02 0.12 1.0 T 4 -156.5297583 -0.251571E-04 0.109E-02 0.12 1.0 T 5 -156.5297621 -0.376098E-05 0.294E-03 0.12 3.4 T 6 -156.5297627 -0.616847E-06 0.143E-03 0.12 7.1 T 7 -156.5297629 -0.169863E-06 0.332E-04 0.12 30.6 T 8 -156.5297629 -0.217440E-08 0.239E-04 0.12 42.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.051 sec * total energy : -154.5044635 Eh change -0.2230796E-04 Eh gradient norm : 0.0020909 Eh/α predicted -0.1274063E-04 ( -42.89%) displ. norm : 0.1776931 α lambda -0.3381348E-04 maximum displ.: 0.1207270 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -156.5298773 -0.156530E+03 0.163E-02 0.12 0.0 T 2 -156.5296190 0.258358E-03 0.371E-02 0.12 1.0 T 3 -156.5298215 -0.202531E-03 0.195E-02 0.12 1.0 T 4 -156.5298788 -0.573146E-04 0.131E-02 0.12 1.0 T 5 -156.5298863 -0.748347E-05 0.361E-03 0.12 2.8 T 6 -156.5298867 -0.383994E-06 0.173E-03 0.12 5.9 T 7 -156.5298869 -0.204882E-06 0.439E-04 0.12 23.1 T 8 -156.5298869 -0.958033E-08 0.267E-04 0.12 38.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.050 sec * total energy : -154.5044919 Eh change -0.2842080E-04 Eh gradient norm : 0.0013009 Eh/α predicted -0.1744135E-04 ( -38.63%) displ. norm : 0.2918347 α lambda -0.3002453E-04 maximum displ.: 0.1997898 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -156.5299579 -0.156530E+03 0.245E-02 0.12 0.0 T 2 -156.5297717 0.186245E-03 0.347E-02 0.12 1.0 T 3 -156.5296446 0.127082E-03 0.414E-02 0.12 1.0 T 4 -156.5299434 -0.298757E-03 0.198E-02 0.12 1.0 T 5 -156.5299666 -0.232518E-04 0.652E-03 0.12 1.6 T 6 -156.5299673 -0.669143E-06 0.296E-03 0.12 3.4 T 7 -156.5299678 -0.522851E-06 0.761E-04 0.12 13.3 T 8 -156.5299679 -0.300452E-07 0.440E-04 0.12 23.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.050 sec * total energy : -154.5045257 Eh change -0.3379533E-04 Eh gradient norm : 0.0009386 Eh/α predicted -0.1558498E-04 ( -53.88%) displ. norm : 0.1824240 α lambda -0.1684519E-04 maximum displ.: 0.1244474 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -156.5302457 -0.156530E+03 0.154E-02 0.12 0.0 T 2 -156.5302429 0.275012E-05 0.161E-02 0.12 1.0 T 3 -156.5302340 0.890006E-05 0.116E-02 0.12 1.0 T 4 -156.5300955 0.138574E-03 0.276E-02 0.12 1.0 T 5 -156.5302444 -0.148998E-03 0.461E-03 0.12 2.2 T 6 -156.5302473 -0.280184E-05 0.157E-03 0.12 6.5 T 7 -156.5302474 -0.101403E-06 0.486E-04 0.12 20.9 T 8 -156.5302474 -0.770586E-08 0.306E-04 0.12 33.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.050 sec * total energy : -154.5045483 Eh change -0.2252444E-04 Eh gradient norm : 0.0009899 Eh/α predicted -0.8548166E-05 ( -62.05%) displ. norm : 0.2561847 α lambda -0.2598168E-04 maximum displ.: 0.1675496 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -156.5304438 -0.156530E+03 0.240E-02 0.12 0.0 T 2 -156.5303459 0.979183E-04 0.347E-02 0.12 1.0 T 3 -156.5302717 0.741727E-04 0.309E-02 0.12 1.0 T 4 -156.5303486 -0.769122E-04 0.256E-02 0.12 1.0 T 5 -156.5304478 -0.991841E-04 0.477E-03 0.12 2.1 T 6 -156.5304498 -0.195715E-05 0.192E-03 0.12 5.3 T 7 -156.5304499 -0.145248E-06 0.687E-04 0.12 14.8 T 8 -156.5304499 -0.156866E-07 0.482E-04 0.12 21.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.050 sec * total energy : -154.5045820 Eh change -0.3376826E-04 Eh gradient norm : 0.0008318 Eh/α predicted -0.1337471E-04 ( -60.39%) displ. norm : 0.5687875 α lambda -0.4745157E-04 maximum displ.: 0.3655032 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -156.5296017 -0.156530E+03 0.525E-02 0.12 0.0 T 2 -156.5294188 0.182855E-03 0.634E-02 0.11 1.0 T 3 -156.5290244 0.394415E-03 0.588E-02 0.12 1.0 T 4 -156.5287480 0.276405E-03 0.702E-02 0.12 1.0 T 5 -156.5296079 -0.859912E-03 0.126E-02 0.12 1.0 T 6 -156.5296215 -0.135522E-04 0.443E-03 0.12 2.3 T 7 -156.5296233 -0.188747E-05 0.173E-03 0.12 5.9 T 8 -156.5296236 -0.247063E-06 0.990E-04 0.12 10.3 T 9 -156.5296236 -0.133637E-07 0.596E-04 0.12 17.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.050 sec * total energy : -154.5046325 Eh change -0.5045951E-04 Eh gradient norm : 0.0010454 Eh/α predicted -0.2713959E-04 ( -46.22%) displ. norm : 0.4470649 α lambda -0.2630817E-04 maximum displ.: 0.2884892 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -156.5298001 -0.156530E+03 0.404E-02 0.12 0.0 T 2 -156.5297345 0.655853E-04 0.456E-02 0.11 1.0 T 3 -156.5295743 0.160199E-03 0.393E-02 0.12 1.0 T 4 -156.5290883 0.485962E-03 0.619E-02 0.12 1.0 T 5 -156.5298077 -0.719402E-03 0.931E-03 0.12 1.1 T 6 -156.5298131 -0.542656E-05 0.332E-03 0.12 3.1 T 7 -156.5298137 -0.549008E-06 0.119E-03 0.12 8.5 T 8 -156.5298138 -0.787217E-07 0.766E-04 0.12 13.3 T 9 -156.5298138 -0.388414E-08 0.387E-04 0.12 26.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.050 sec * total energy : -154.5046598 Eh change -0.2728650E-04 Eh gradient norm : 0.0011152 Eh/α predicted -0.1432529E-04 ( -47.50%) displ. norm : 0.1161163 α lambda -0.1488372E-04 maximum displ.: 0.0788802 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -156.5312970 -0.156531E+03 0.122E-02 0.12 0.0 T 2 -156.5312934 0.355603E-05 0.117E-02 0.11 1.0 T 3 -156.5312897 0.370482E-05 0.913E-03 0.12 1.1 T 4 -156.5312023 0.873871E-04 0.220E-02 0.12 1.0 T 5 -156.5312969 -0.945781E-04 0.303E-03 0.12 3.4 T 6 -156.5312983 -0.138842E-05 0.116E-03 0.12 8.7 T 7 -156.5312983 -0.489347E-07 0.361E-04 0.12 28.1 T 8 -156.5312983 -0.210895E-08 0.273E-04 0.12 37.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.050 sec * total energy : -154.5046782 Eh change -0.1843068E-04 Eh gradient norm : 0.0007630 Eh/α predicted -0.7487118E-05 ( -59.38%) displ. norm : 0.1380440 α lambda -0.2267094E-04 maximum displ.: 0.0813704 α in ANC's #2, #7, #5, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -156.5318369 -0.156532E+03 0.203E-02 0.12 0.0 T 2 -156.5318189 0.179068E-04 0.172E-02 0.12 1.0 T 3 -156.5316060 0.212952E-03 0.353E-02 0.12 1.0 T 4 -156.5317627 -0.156678E-03 0.235E-02 0.12 1.0 T 5 -156.5318340 -0.713362E-04 0.520E-03 0.12 2.0 T 6 -156.5318391 -0.509112E-05 0.151E-03 0.12 6.7 T 7 -156.5318392 -0.120535E-06 0.455E-04 0.12 22.3 T 8 -156.5318392 -0.458701E-08 0.368E-04 0.12 27.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.050 sec * total energy : -154.5047049 Eh change -0.2673352E-04 Eh gradient norm : 0.0008455 Eh/α predicted -0.1143324E-04 ( -57.23%) displ. norm : 0.1692661 α lambda -0.2006287E-04 maximum displ.: 0.0988151 α in ANC's #2, #7, #5, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -156.5310009 -0.156531E+03 0.251E-02 0.12 0.0 T 2 -156.5309327 0.682190E-04 0.260E-02 0.12 1.0 T 3 -156.5306214 0.311234E-03 0.446E-02 0.12 1.0 T 4 -156.5309546 -0.333186E-03 0.255E-02 0.12 1.0 T 5 -156.5309964 -0.417817E-04 0.742E-03 0.12 1.4 T 6 -156.5310047 -0.825157E-05 0.235E-03 0.12 4.3 T 7 -156.5310052 -0.525074E-06 0.524E-04 0.12 19.4 T 8 -156.5310052 0.623601E-09 0.455E-04 0.12 22.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.050 sec * total energy : -154.5047263 Eh change -0.2136710E-04 Eh gradient norm : 0.0007720 Eh/α predicted -0.1016241E-04 ( -52.44%) displ. norm : 0.1169828 α lambda -0.9274408E-05 maximum displ.: 0.0723628 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -156.5308272 -0.156531E+03 0.170E-02 0.11 0.0 T 2 -156.5308247 0.245033E-05 0.140E-02 0.12 1.0 T 3 -156.5308137 0.110442E-04 0.157E-02 0.11 1.0 T 4 -156.5306854 0.128321E-03 0.264E-02 0.11 1.0 T 5 -156.5308280 -0.142659E-03 0.428E-03 0.12 2.4 T 6 -156.5308285 -0.427877E-06 0.196E-03 0.12 5.2 T 7 -156.5308289 -0.432745E-06 0.402E-04 0.12 25.3 T 8 -156.5308289 -0.524315E-08 0.302E-04 0.12 33.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.050 sec * total energy : -154.5047370 Eh change -0.1072046E-04 Eh gradient norm : 0.0006161 Eh/α predicted -0.4669254E-05 ( -56.45%) displ. norm : 0.0966962 α lambda -0.7616229E-05 maximum displ.: 0.0655178 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -156.5305120 -0.156531E+03 0.130E-02 0.11 0.0 T 2 -156.5304865 0.254116E-04 0.165E-02 0.12 1.0 T 3 -156.5304488 0.377549E-04 0.190E-02 0.12 1.0 T 4 -156.5304820 -0.331880E-04 0.147E-02 0.11 1.0 T 5 -156.5305137 -0.317307E-04 0.387E-03 0.11 2.6 T 6 -156.5305142 -0.513185E-06 0.148E-03 0.11 6.9 T 7 -156.5305144 -0.201218E-06 0.326E-04 0.11 31.1 T 8 -156.5305144 0.113403E-10 0.257E-04 0.11 39.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.050 sec * total energy : -154.5047465 Eh change -0.9456564E-05 Eh gradient norm : 0.0004576 Eh/α predicted -0.3827444E-05 ( -59.53%) displ. norm : 0.1137389 α lambda -0.9307175E-05 maximum displ.: 0.0803274 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -156.5303680 -0.156530E+03 0.151E-02 0.11 0.0 T 2 -156.5301922 0.175799E-03 0.334E-02 0.12 1.0 T 3 -156.5302997 -0.107515E-03 0.204E-02 0.11 1.0 T 4 -156.5303673 -0.675659E-04 0.103E-02 0.11 1.0 T 5 -156.5303754 -0.813960E-05 0.425E-03 0.11 2.4 T 6 -156.5303761 -0.627690E-06 0.143E-03 0.11 7.1 T 7 -156.5303762 -0.104920E-06 0.445E-04 0.11 22.8 T 8 -156.5303762 -0.519225E-08 0.286E-04 0.11 35.5 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.050 sec * total energy : -154.5047577 Eh change -0.1126373E-04 Eh gradient norm : 0.0005201 Eh/α predicted -0.4684399E-05 ( -58.41%) displ. norm : 0.1228486 α lambda -0.8932719E-05 maximum displ.: 0.0888580 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -156.5304224 -0.156530E+03 0.158E-02 0.11 0.0 T 2 -156.5301267 0.295741E-03 0.415E-02 0.11 1.0 T 3 -156.5303759 -0.249221E-03 0.183E-02 0.11 1.0 T 4 -156.5304247 -0.488268E-04 0.104E-02 0.11 1.0 T 5 -156.5304328 -0.811079E-05 0.401E-03 0.11 2.5 T 6 -156.5304334 -0.504719E-06 0.133E-03 0.11 7.6 T 7 -156.5304334 -0.632477E-07 0.516E-04 0.11 19.7 T 8 -156.5304334 -0.103602E-07 0.301E-04 0.11 33.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.050 sec * total energy : -154.5047684 Eh change -0.1062309E-04 Eh gradient norm : 0.0006127 Eh/α predicted -0.4499180E-05 ( -57.65%) displ. norm : 0.1022115 α lambda -0.6666674E-05 maximum displ.: 0.0755078 α in ANC's #2, #8, #3, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -156.5304493 -0.156530E+03 0.124E-02 0.11 0.0 T 2 -156.5302447 0.204608E-03 0.340E-02 0.11 1.0 T 3 -156.5304324 -0.187662E-03 0.123E-02 0.11 1.0 T 4 -156.5304489 -0.164723E-04 0.940E-03 0.11 1.1 T 5 -156.5304558 -0.696803E-05 0.253E-03 0.11 4.0 T 6 -156.5304560 -0.164227E-06 0.108E-03 0.11 9.4 T 7 -156.5304560 -0.176405E-07 0.379E-04 0.11 26.8 T 8 -156.5304560 -0.446667E-08 0.242E-04 0.11 41.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.050 sec * total energy : -154.5047767 Eh change -0.8295299E-05 Eh gradient norm : 0.0005400 Eh/α predicted -0.3351847E-05 ( -59.59%) displ. norm : 0.0770414 α lambda -0.5119225E-05 maximum displ.: 0.0567559 α in ANC's #2, #8, #3, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -156.5306951 -0.156531E+03 0.899E-03 0.11 0.0 T 2 -156.5306002 0.949346E-04 0.229E-02 0.11 1.0 T 3 -156.5306899 -0.897329E-04 0.767E-03 0.11 1.3 T 4 -156.5306947 -0.481696E-05 0.719E-03 0.11 1.4 T 5 -156.5306979 -0.317611E-05 0.146E-03 0.11 6.9 T 6 -156.5306980 -0.109952E-06 0.686E-04 0.11 14.8 T 7 -156.5306980 -0.826063E-08 0.283E-04 0.11 35.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.050 sec * total energy : -154.5047832 Eh change -0.6571703E-05 Eh gradient norm : 0.0003527 Eh/α predicted -0.2569535E-05 ( -60.90%) displ. norm : 0.0731615 α lambda -0.4619271E-05 maximum displ.: 0.0534192 α in ANC's #2, #8, #1, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -156.5308267 -0.156531E+03 0.829E-03 0.11 0.0 T 2 -156.5307755 0.511759E-04 0.172E-02 0.11 1.0 T 3 -156.5308173 -0.417542E-04 0.834E-03 0.11 1.2 T 4 -156.5308261 -0.885567E-05 0.690E-03 0.11 1.5 T 5 -156.5308283 -0.218631E-05 0.195E-03 0.11 5.2 T 6 -156.5308285 -0.134861E-06 0.668E-04 0.11 15.2 T 7 -156.5308285 -0.917521E-08 0.242E-04 0.11 41.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.050 sec * total energy : -154.5047891 Eh change -0.5870190E-05 Eh gradient norm : 0.0002537 Eh/α predicted -0.2319961E-05 ( -60.48%) displ. norm : 0.0754924 α lambda -0.4030012E-05 maximum displ.: 0.0537423 α in ANC's #2, #8, #4, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -156.5308825 -0.156531E+03 0.814E-03 0.11 0.0 T 2 -156.5308344 0.481559E-04 0.165E-02 0.11 1.0 T 3 -156.5308728 -0.384260E-04 0.840E-03 0.11 1.2 T 4 -156.5308828 -0.100089E-04 0.591E-03 0.11 1.7 T 5 -156.5308840 -0.119725E-05 0.204E-03 0.11 5.0 T 6 -156.5308842 -0.188537E-06 0.665E-04 0.11 15.3 T 7 -156.5308842 -0.168418E-07 0.226E-04 0.11 44.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.050 sec * total energy : -154.5047941 Eh change -0.5010880E-05 Eh gradient norm : 0.0003149 Eh/α predicted -0.2022915E-05 ( -59.63%) displ. norm : 0.0850626 α lambda -0.3748565E-05 maximum displ.: 0.0595423 α in ANC's #2, #8, #4, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -156.5309062 -0.156531E+03 0.841E-03 0.11 0.0 T 2 -156.5308601 0.460797E-04 0.165E-02 0.11 1.0 T 3 -156.5308937 -0.335244E-04 0.920E-03 0.11 1.1 T 4 -156.5309046 -0.109251E-04 0.797E-03 0.11 1.3 T 5 -156.5309077 -0.312278E-05 0.219E-03 0.11 4.6 T 6 -156.5309079 -0.167665E-06 0.781E-04 0.11 13.0 T 7 -156.5309079 -0.163296E-07 0.218E-04 0.11 46.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.050 sec * total energy : -154.5047989 Eh change -0.4748083E-05 Eh gradient norm : 0.0003618 Eh/α predicted -0.1882343E-05 ( -60.36%) displ. norm : 0.1087672 α lambda -0.4200660E-05 maximum displ.: 0.0750639 α in ANC's #2, #8, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 118 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0628375 Eh -39.4312 kcal/mol total RMSD : 2.7598801 a0 1.4605 Å total power (kW/mol): -1.3981352 (step) -5.3337 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 30.932 sec optimizer setup ... 0 min, 0.001 sec ( 0.003%) model hessian ... 0 min, 1.010 sec ( 3.266%) ANC generation ... 0 min, 0.053 sec ( 0.170%) coordinate transformation ... 0 min, 0.011 sec ( 0.037%) single point calculation ... 0 min, 29.660 sec ( 95.888%) optimization log ... 0 min, 0.061 sec ( 0.197%) hessian update ... 0 min, 0.011 sec ( 0.035%) rational function ... 0 min, 0.053 sec ( 0.171%) ================ final structure: ================ 97 xtb: 6.5.1 (b24c23e) N -4.04804202011540 3.33203203010693 5.00105985595626 Mo -3.70590679193315 1.44667138164389 5.25543370832078 N -4.67075405354836 0.75841033571028 6.74865507421548 C -4.30130238053265 0.95727542125353 8.14146650633534 C -3.56180627960282 2.29092421112566 8.21051910610520 N -2.68673483401742 2.38256848189040 7.02995545344182 C -2.41214065517913 3.78920943645264 6.70449160455989 C -3.61963261840411 4.34604021121795 5.95389416415700 C -1.43431290041627 1.65306747171217 7.28321187853843 C -0.81027984133124 1.27748696292853 5.94339119249036 N -1.89053085198746 0.85720301504434 5.06099751540341 H -3.33268303664159 5.26866174479201 5.43062464832754 H -4.43700111442265 4.60570128158236 6.64475886487777 H -1.54262983144814 3.83270843926194 6.03974181365023 H -2.19669612727377 4.37301854793078 7.60822373736937 H -0.09015134727393 0.46169214660934 6.09173448032106 H -0.25996669940750 2.12493353357692 5.50598671194890 H -1.67404263714918 0.73077212989069 7.82238164455761 H -0.74491479065500 2.25027623627761 7.89271638932382 H -5.19328062272349 0.99374714364809 8.77989507173401 H -3.67278969439178 0.12721826673521 8.49941956378918 H -4.29953136972196 3.09739989840547 8.16687790212779 H -2.98660756421084 2.38991487947984 9.13885914226792 C -4.76619937162755 3.89153952673635 3.87257182460348 C -6.25486099101471 4.21175637043672 4.10368013083909 C -7.09982140354731 2.94764665339570 4.31872667935338 O -6.75585330187860 1.87668909885796 3.44921374466672 C -7.33645630464350 1.75019692998111 2.25607335668372 N -8.24006109308714 2.64565469676108 1.88476030583612 C -8.90917330198170 2.40013006326281 0.76379602337555 N -8.82538934226019 1.36072384400516 -0.01451121321917 C -7.87542720391928 0.45622800317821 0.31466021762468 C -7.70305085568613 -0.68664468700532 -0.48246703024511 C -6.70933530867970 -1.58732384404354 -0.14442794369450 C -5.94236347235062 -1.33504563134877 0.98240900870117 N -6.09001722300630 -0.27669624142765 1.76203148039434 C -7.05280807278538 0.60939139514277 1.44910990677154 C -1.39657777536745 0.12208402435763 3.90723802086394 C -0.97104736655162 1.05040285729330 2.75312064779667 C -2.17280160554375 1.78194934169763 2.16937682558636 O -2.83081401881278 0.92473192326676 1.22750752292623 C -3.97049863234252 1.37697277061013 0.69758864408290 N -4.52169504719078 2.48363387202544 1.16825873093683 C -5.57380653211164 2.96426458390859 0.50805023196178 N -6.03654112287862 2.58646816230198 -0.64900387616999 C -5.47890415664528 1.46455663785773 -1.17249496818448 C -5.85164503829911 1.01051858530156 -2.44692697295669 C -5.24107558615151 -0.12575081675768 -2.94207106198780 C -4.29029733027137 -0.77523175867987 -2.16259506024464 N -3.89867236024666 -0.35598646799744 -0.96878180153974 C -4.46124736475672 0.75915396837162 -0.49071082424789 C -5.79578936920559 -0.13832920993228 6.57588656759376 C -5.38051422288228 -1.61725910257198 6.57626552851046 C -6.53739814164646 -2.53177076985946 6.16649381928300 O -6.70912956608951 -2.66326632495581 4.74943601888311 C -7.59272901878035 -1.89970960402538 4.10973540127252 N -8.06987609313910 -0.79959028275911 4.67392434933813 C -8.94724089866565 -0.09343766315674 3.96971438360430 N -9.45314475769231 -0.36387920480425 2.79961917038632 C -9.05718336475832 -1.53454303770645 2.23826156775296 C -9.66211146222542 -2.00256925550768 1.06079290668242 C -9.29953789425820 -3.25329584983759 0.59379047446151 C -8.32022781433052 -3.97059965476339 1.27487884228524 N -7.71804139028284 -3.55165222957705 2.37180976822068 C -8.08524806540219 -2.35366248388514 2.85576844769625 H -4.27163308208369 4.81865674064537 3.54010651916355 H -4.73051850105868 3.16789766610195 3.05729269700235 H -6.40058493076601 4.86717927912774 4.96356836525619 H -6.61940623153127 4.72821078036444 3.21390964482203 H -8.16231926161533 3.19024388634423 4.20380802283080 H -6.91313178328712 2.54051718907145 5.32177694224496 H -9.63792922539520 3.15434079304375 0.48805306104661 H -8.31812592102207 -0.82093004670494 -1.36037000833765 H -6.52919706937663 -2.47341394814116 -0.73373541873022 H -5.15459362721723 -2.01674626721374 1.28123150188018 H -0.53848988393497 -0.50049605060758 4.19381472957171 H -2.19208589880446 -0.53266065441469 3.53468798757402 H -0.50656793603255 0.45144305300460 1.96961211694106 H -0.24769328461000 1.78569917552214 3.10831506646186 H -1.88088703741494 2.70079742093213 1.64521726072459 H -2.88381217816549 2.02093665654617 2.98068771197245 H -6.01725185624322 3.85762190334376 0.92996245167809 H -6.60766950298981 1.54881318897564 -2.99744135442967 H -5.49310002113787 -0.50785065744662 -3.91863325509164 H -3.80297090026507 -1.67610503584713 -2.50955925401089 H -6.26304303752294 0.07691629161157 5.61221526274108 H -6.54053057891957 0.02162761966306 7.36925026411316 H -4.55186170880301 -1.74836330510716 5.86945866468271 H -5.05300316176346 -1.91960135454634 7.57250721463937 H -7.47376662751369 -2.17815304749613 6.60895958897834 H -6.33439334657497 -3.55617445766196 6.49055761006980 H -9.30762366301391 0.80972553278565 4.44932075408808 H -10.41788584573994 -1.39995079868004 0.58003773459028 H -9.75845351034010 -3.66703138145953 -0.29005803552376 H -8.00965734853233 -4.94838682196786 0.93150593052627 N -4.45828456771511 0.64871194931080 3.93572725050647 H -4.98100416508846 0.29189730502797 3.14789814555500 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9330 N1-C8=1.4559 N1-C24=1.4499 Mo2-N1=1.9330 Mo2-N3=1.9064 Mo2-N6=2.2502 Mo2-N11=1.9186 Mo2-N96=1.7159 N3-Mo2=1.9064 N3-C4=1.4546 N3-C52=1.4490 C4-N3=1.4546 C4-C5=1.5265 C4-H20=1.0975 C4-H21=1.1010 C5-C4=1.5265 C5-N6=1.4724 C5-H22=1.0939 C5-H23=1.0966 N6-Mo2=2.2502 N6-C5=1.4724 N6-C7=1.4697 N6-C9=1.4714 C7-N6=1.4697 C7-C8=1.5269 C7-H14=1.0954 C7-H15=1.0973 C8-N1=1.4559 C8-C7=1.5269 C8-H12=1.0988 C8-H13=1.1013 C9-N6=1.4714 C9-C10=1.5250 C9-H18=1.0949 C9-H19=1.0970 C10-C9=1.5250 C10-N11=1.4568 C10-H16=1.0982 C10-H17=1.1011 N11-Mo2=1.9186 N11-C10=1.4568 N11-C38=1.4545 H12-C8=1.0988 H13-C8=1.1013 H14-C7=1.0954 H15-C7=1.0973 H16-C10=1.0982 H17-C10=1.1011 H18-C9=1.0949 H19-C9=1.0970 H20-C4=1.0975 H21-C4=1.1010 H22-C5=1.0939 H23-C5=1.0966 C24-N1=1.4499 C24-C25=1.5402 C24-H66=1.1021 C24-H67=1.0907 C25-C24=1.5402 C25-C26=1.5356 C25-H68=1.0910 C25-H69=1.0915 C26-C25=1.5356 C26-O27=1.4217 C26-H70=1.0959 C26-H71=1.0985 O27-C26=1.4217 O27-C28=1.3329 C28-O27=1.3329 C28-N29=1.3252 C28-C37=1.4259 N29-C28=1.3252 N29-C30=1.3284 C30-N29=1.3284 C30-N31=1.3012 C30-H72=1.0844 N31-C30=1.3012 N31-C32=1.3524 C32-N31=1.3524 C32-C33=1.4040 C32-C37=1.4097 C33-C32=1.4040 C33-C34=1.3831 C33-H73=1.0803 C34-C33=1.3831 C34-C35=1.3862 C34-H74=1.0793 C35-C34=1.3862 C35-N36=1.3228 C35-H75=1.0838 N36-C35=1.3228 N36-C37=1.3454 C37-C28=1.4259 C37-C32=1.4097 C37-N36=1.3454 C38-N11=1.4545 C38-C39=1.5411 C38-H76=1.0982 C38-H77=1.0956 C39-C38=1.5411 C39-C40=1.5232 C39-H78=1.0901 C39-H79=1.0909 C40-C39=1.5232 C40-O41=1.4335 C40-H80=1.0974 C40-H81=1.1049 O41-C40=1.4335 O41-C42=1.3357 C42-O41=1.3357 C42-N43=1.3229 C42-C51=1.4264 N43-C42=1.3229 N43-C44=1.3318 C44-N43=1.3318 C44-N45=1.3022 C44-H82=1.0829 N45-C44=1.3022 N45-C46=1.3578 C46-N45=1.3578 C46-C47=1.4033 C46-C51=1.4135 C47-C46=1.4033 C47-C48=1.3817 C47-H83=1.0791 C48-C47=1.3817 C48-C49=1.3905 C48-H84=1.0785 C49-C48=1.3905 C49-N50=1.3245 C49-H85=1.0814 N50-C49=1.3245 N50-C51=1.3374 C51-C42=1.4264 C51-C46=1.4135 C51-N50=1.3374 C52-N3=1.4490 C52-C53=1.5361 C52-H86=1.0924 C52-H87=1.0998 C53-C52=1.5361 C53-C54=1.5306 C53-H88=1.0970 C53-H89=1.0914 C54-C53=1.5306 C54-O55=1.4335 C54-H90=1.0944 C54-H91=1.0934 O55-C54=1.4335 O55-C56=1.3315 C56-O55=1.3315 C56-N57=1.3252 C56-C65=1.4216 N57-C56=1.3252 N57-C58=1.3283 C58-N57=1.3283 C58-N59=1.3032 C58-H92=1.0843 N59-C58=1.3032 N59-C60=1.3573 C60-N59=1.3573 C60-C61=1.4041 C60-C65=1.4131 C61-C60=1.4041 C61-C62=1.3834 C61-H93=1.0796 C62-C61=1.3834 C62-C63=1.3919 C62-H94=1.0784 C63-C62=1.3919 C63-N64=1.3196 C63-H95=1.0819 N64-C63=1.3196 N64-C65=1.3432 C65-C56=1.4216 C65-C60=1.4131 C65-N64=1.3432 H66-C24=1.1021 H67-C24=1.0907 H68-C25=1.0910 H69-C25=1.0915 H70-C26=1.0959 H71-C26=1.0985 H72-C30=1.0844 H73-C33=1.0803 H74-C34=1.0793 H75-C35=1.0838 H76-C38=1.0982 H77-C38=1.0956 H78-C39=1.0901 H79-C39=1.0909 H80-C40=1.0974 H81-C40=1.1049 H82-C44=1.0829 H83-C47=1.0791 H84-C48=1.0785 H85-C49=1.0814 H86-C52=1.0924 H87-C52=1.0998 H88-C53=1.0970 H89-C53=1.0914 H90-C54=1.0944 H91-C54=1.0934 H92-C58=1.0843 H93-C61=1.0796 H94-C62=1.0784 H95-C63=1.0819 N96-Mo2=1.7159 N96-H97=1.0106 H97-N96=1.0106 C H Rav=1.0920 sigma=0.0076 Rmin=1.0784 Rmax=1.1049 42 C C Rav=1.4510 sigma=0.0638 Rmin=1.3817 Rmax=1.5411 24 N H Rav=1.0106 sigma=0.0000 Rmin=1.0106 Rmax=1.0106 1 N C Rav=1.3727 sigma=0.0630 Rmin=1.3012 Rmax=1.4724 27 O C Rav=1.3815 sigma=0.0483 Rmin=1.3315 Rmax=1.4335 6 Mo N Rav=1.9448 sigma=0.1720 Rmin=1.7159 Rmax=2.2502 5 selected bond angles (degree) -------------------- C8-N1-Mo2=122.76 C24-N1-Mo2=124.50 C24-N1-C8=112.73 N3-Mo2-N1=111.45 N6-Mo2-N1= 77.19 N6-Mo2-N3= 76.21 N11-Mo2-N1=116.99 N11-Mo2-N3=116.57 N11-Mo2-N6= 77.24 N96-Mo2-N1=105.95 N96-Mo2-N3=102.27 N96-Mo2-N6=176.86 N96-Mo2-N11=101.19 C4-N3-Mo2=124.90 C52-N3-Mo2=121.53 C52-N3-C4=113.33 C5-C4-N3=106.61 H20-C4-N3=110.80 H20-C4-C5=109.78 H21-C4-N3=110.68 H21-C4-C5=111.56 H21-C4-H20=107.45 N6-C5-C4=107.82 H22-C5-C4=108.40 H22-C5-N6=108.84 H23-C5-C4=111.79 H23-C5-N6=111.19 H23-C5-H22=108.72 C5-N6-Mo2=109.71 C7-N6-Mo2=107.94 C7-N6-C5=110.38 C9-N6-Mo2=108.36 C9-N6-C5=109.70 C9-N6-C7=110.71 C8-C7-N6=108.07 H14-C7-N6=108.71 H14-C7-C8=108.36 H15-C7-N6=111.32 H15-C7-C8=111.48 H15-C7-H14=108.84 C7-C8-N1=107.48 H12-C8-N1=110.49 H12-C8-C7=109.50 H13-C8-N1=110.88 H13-C8-C7=111.38 H13-C8-H12=107.13 C10-C9-N6=108.61 H18-C9-N6=108.42 H18-C9-C10=108.35 H19-C9-N6=111.14 H19-C9-C10=111.41 H19-C9-H18=108.82 N11-C10-C9=107.44 H16-C10-C9=109.43 H16-C10-N11=110.72 H17-C10-C9=111.35 H17-C10-N11=110.61 H17-C10-H16=107.32 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 66.66 N3-Mo2-N1-C24=247.69 N6-Mo2-N1-C8=357.26 N6-Mo2-N1-C24=178.30 N11-Mo2-N1-C8=288.98 N11-Mo2-N1-C24=110.01 N96-Mo2-N1-C8=177.14 N96-Mo2-N1-C24=358.17 C4-N3-Mo2-N1=282.99 C4-N3-Mo2-N6=353.01 C4-N3-Mo2-N11= 60.86 C4-N3-Mo2-N96=170.18 C52-N3-Mo2-N1=109.08 C52-N3-Mo2-N6=179.10 C52-N3-Mo2-N11=246.95 C52-N3-Mo2-N96=356.27 C5-C4-N3-Mo2= 28.82 C5-C4-N3-C52=203.17 H20-C4-N3-Mo2=148.22 H20-C4-N3-C52=322.57 H21-C4-N3-Mo2=267.32 H21-C4-N3-C52= 81.67 N6-C5-C4-N3=319.69 N6-C5-C4-H20=199.63 N6-C5-C4-H21= 80.63 H22-C5-C4-N3= 77.37 H22-C5-C4-H20=317.30 H22-C5-C4-H21=198.31 H23-C5-C4-N3=197.19 H23-C5-C4-H20= 77.12 H23-C5-C4-H21=318.13 C5-N6-Mo2-N1= 98.51 C5-N6-Mo2-N3=342.28 C5-N6-Mo2-N11=220.42 C5-N6-Mo2-N96=280.73 C7-N6-Mo2-N1=338.19 C7-N6-Mo2-N3=221.97 C7-N6-Mo2-N11=100.11 C7-N6-Mo2-N96=160.42 C9-N6-Mo2-N1=218.25 C9-N6-Mo2-N3=102.03 C9-N6-Mo2-N11=340.17 C9-N6-Mo2-N96= 40.48 Mo2-N6-C5-C4= 36.37 Mo2-N6-C5-H22=278.99 Mo2-N6-C5-H23=159.25 C7-N6-C5-C4=155.20 C7-N6-C5-H22= 37.81 C7-N6-C5-H23=278.07 C9-N6-C5-C4=277.45 C9-N6-C5-H22=160.06 C9-N6-C5-H23= 40.32 C8-C7-N6-Mo2= 40.31 C8-C7-N6-C5=280.42 C8-C7-N6-C9=158.76 H14-C7-N6-Mo2=282.91 H14-C7-N6-C5=163.02 H14-C7-N6-C9= 41.36 H15-C7-N6-Mo2=163.04 H15-C7-N6-C5= 43.15 H15-C7-N6-C9=281.49 C7-C8-N1-Mo2= 25.67 C7-C8-N1-C24=204.75 H12-C8-N1-Mo2=145.09 H12-C8-N1-C24=324.17 H13-C8-N1-Mo2=263.72 H13-C8-N1-C24= 82.80 N1-C8-C7-N6=317.62 N1-C8-C7-H14= 75.25 N1-C8-C7-H15=194.99 H12-C8-C7-N6=197.57 H12-C8-C7-H14=315.19 H12-C8-C7-H15= 74.93 H13-C8-C7-N6= 79.26 H13-C8-C7-H14=196.88 H13-C8-C7-H15=316.63 C10-C9-N6-Mo2= 37.82 C10-C9-N6-C5=157.57 C10-C9-N6-C7=279.62 H18-C9-N6-Mo2=280.28 H18-C9-N6-C5= 40.04 H18-C9-N6-C7=162.09 H19-C9-N6-Mo2=160.72 H19-C9-N6-C5=280.48 H19-C9-N6-C7= 42.53 N11-C10-C9-N6=319.56 N11-C10-C9-H18= 77.14 N11-C10-C9-H19=196.82 H16-C10-C9-N6=199.30 H16-C10-C9-H18=316.88 H16-C10-C9-H19= 76.55 H17-C10-C9-N6= 80.83 H17-C10-C9-H18=198.41 H17-C10-C9-H19=318.08 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 265 : : # atomic orbitals 264 : : # shells 152 : : # electrons 281 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -156.5309079 -0.156531E+03 0.146E-04 0.11 0.0 T 2 -156.5309079 0.236420E-08 0.276E-04 0.11 36.8 T 3 -156.5309079 0.102116E-08 0.142E-04 0.11 71.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7730937 -21.0369 ... ... ... ... 135 2.0000 -0.4198273 -11.4241 136 2.0000 -0.4143848 -11.2760 137 2.0000 -0.4028867 -10.9631 138 2.0000 -0.4008609 -10.9080 139 2.0000 -0.4006395 -10.9020 140 2.0000 -0.3996089 -10.8739 141 0.8888 -0.3302343 -8.9861 (HOMO) 142 0.1111 -0.3262846 -8.8787 (LUMO) 143 0.0001 -0.3192321 -8.6867 144 -0.3014585 -8.2031 145 -0.2937014 -7.9920 146 -0.2897354 -7.8841 ... ... ... 264 1.8267569 49.7086 ------------------------------------------------------------- HL-Gap 0.0039497 Eh 0.1075 eV Fermi-level -0.3465907 Eh -9.4312 eV SCC (total) 0 d, 0 h, 0 min, 0.114 sec SCC setup ... 0 min, 0.003 sec ( 2.224%) Dispersion ... 0 min, 0.002 sec ( 2.177%) classical contributions ... 0 min, 0.000 sec ( 0.188%) integral evaluation ... 0 min, 0.013 sec ( 11.658%) iterations ... 0 min, 0.044 sec ( 38.437%) molecular gradient ... 0 min, 0.050 sec ( 43.998%) printout ... 0 min, 0.001 sec ( 1.261%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.504798855358 Eh :: :: total w/o Gsasa/hb -154.467404293920 Eh :: :: gradient norm 0.000365633963 Eh/a0 :: :: HOMO-LUMO gap 0.107478032013 eV :: ::.................................................:: :: SCC energy -156.530907898697 Eh :: :: -> isotropic ES 0.346857001597 Eh :: :: -> anisotropic ES -0.011302922199 Eh :: :: -> anisotropic XC 0.101693051439 Eh :: :: -> dispersion -0.170276826494 Eh :: :: -> Gsolv -0.173318285486 Eh :: :: -> Gelec -0.135923724049 Eh :: :: -> Gsasa -0.041918441309 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.015400817760 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000005 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00036 estimated CPU time 63.20 min estimated wall time 5.27 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 8.73 28.62 29.76 35.44 44.57 46.93 eigval : 49.20 59.15 66.09 71.13 73.20 81.86 eigval : 91.16 93.69 100.46 107.19 112.86 114.65 eigval : 121.23 126.80 133.09 144.35 150.08 152.50 eigval : 157.91 161.78 173.79 186.26 191.38 195.11 eigval : 205.45 218.39 220.21 221.99 232.09 235.80 eigval : 236.93 241.53 246.07 260.20 262.50 273.70 eigval : 281.32 286.36 288.32 296.70 305.46 307.38 eigval : 314.21 319.65 369.26 374.72 382.42 386.96 eigval : 388.82 395.69 401.30 413.67 428.47 441.82 eigval : 447.28 452.46 461.25 462.92 466.29 484.26 eigval : 487.30 493.49 495.61 499.58 510.36 518.00 eigval : 522.36 524.73 529.75 549.66 556.43 558.46 eigval : 561.99 568.54 590.89 592.87 599.81 605.24 eigval : 616.24 629.81 632.50 634.63 638.86 731.94 eigval : 737.76 741.28 743.04 745.14 770.90 778.79 eigval : 780.19 783.86 792.99 794.54 801.54 818.75 eigval : 824.37 828.19 828.60 830.23 847.32 863.09 eigval : 865.49 875.74 877.08 880.24 886.41 887.52 eigval : 889.60 890.81 894.68 896.11 896.25 898.08 eigval : 898.88 906.90 907.14 907.50 935.96 941.28 eigval : 942.33 955.11 982.30 985.01 1003.62 1016.14 eigval : 1023.86 1027.27 1031.78 1033.88 1052.16 1057.27 eigval : 1063.84 1067.91 1073.29 1074.34 1078.76 1080.61 eigval : 1082.87 1090.70 1092.22 1094.11 1098.47 1103.37 eigval : 1109.96 1112.70 1113.84 1117.32 1118.72 1124.96 eigval : 1128.85 1133.22 1135.92 1138.31 1142.06 1172.84 eigval : 1177.34 1181.39 1193.40 1196.68 1202.11 1206.60 eigval : 1210.92 1211.75 1213.91 1215.96 1221.07 1223.29 eigval : 1225.40 1226.98 1231.71 1233.19 1238.07 1246.52 eigval : 1259.52 1262.55 1269.17 1269.38 1280.29 1290.55 eigval : 1299.85 1305.71 1309.42 1310.53 1312.51 1313.44 eigval : 1316.60 1318.87 1321.04 1321.61 1324.95 1326.13 eigval : 1328.65 1330.62 1332.74 1335.96 1339.89 1341.24 eigval : 1342.80 1344.03 1353.00 1355.92 1366.09 1380.99 eigval : 1382.82 1393.44 1407.34 1410.26 1412.31 1418.77 eigval : 1420.02 1425.60 1434.05 1436.60 1441.49 1446.16 eigval : 1446.69 1452.54 1454.09 1455.00 1458.43 1460.04 eigval : 1463.95 1472.82 1476.91 1478.48 1479.55 1481.41 eigval : 1487.93 1488.51 1519.24 1521.45 1535.75 1565.17 eigval : 1566.55 1579.27 2803.18 2849.02 2853.13 2853.55 eigval : 2855.66 2880.55 2896.44 2898.05 2898.67 2899.27 eigval : 2905.42 2912.75 2921.13 2923.79 2924.46 2927.76 eigval : 2928.17 2932.99 2941.57 2947.98 2954.85 2955.34 eigval : 2966.97 2976.07 2985.68 2990.67 2991.36 2993.12 eigval : 3007.71 3009.78 3025.76 3028.33 3033.35 3037.85 eigval : 3062.41 3066.57 3078.23 3086.41 3091.21 3092.40 eigval : 3101.20 3102.73 3386.55 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7730947 -21.0370 ... ... ... ... 129 2.0000 -0.4364021 -11.8751 130 2.0000 -0.4348487 -11.8328 131 2.0000 -0.4338932 -11.8068 132 2.0000 -0.4328231 -11.7777 133 2.0000 -0.4316789 -11.7466 134 2.0000 -0.4301069 -11.7038 135 2.0000 -0.4198274 -11.4241 136 2.0000 -0.4143848 -11.2760 137 2.0000 -0.4028870 -10.9631 138 2.0000 -0.4008610 -10.9080 139 2.0000 -0.4006402 -10.9020 140 2.0000 -0.3996078 -10.8739 141 0.8888 -0.3302344 -8.9861 (HOMO) 142 0.1111 -0.3262844 -8.8787 (LUMO) 143 0.0001 -0.3192322 -8.6868 144 -0.3014586 -8.2031 145 -0.2937015 -7.9920 146 -0.2897351 -7.8841 147 -0.2890077 -7.8643 148 -0.2816482 -7.6640 149 -0.2565551 -6.9812 150 -0.2549419 -6.9373 151 -0.2481424 -6.7523 152 -0.2193425 -5.9686 ... ... ... 264 1.8267569 49.7086 ------------------------------------------------------------- HL-Gap 0.0039500 Eh 0.1075 eV Fermi-level -0.3465904 Eh -9.4312 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.259 26.711 7.676 2 42 Mo 4.919 0.638 355.443 38.776 3 7 N 2.678 -0.236 26.176 7.599 4 6 C 3.829 -0.009 20.718 6.476 5 6 C 3.806 -0.027 21.042 6.530 6 7 N 3.522 -0.140 24.024 7.280 7 6 C 3.816 -0.024 20.996 6.522 8 6 C 3.832 -0.004 20.621 6.461 9 6 C 3.814 -0.027 21.053 6.531 10 6 C 3.834 -0.009 20.712 6.475 11 7 N 2.676 -0.245 26.383 7.629 12 1 H 0.923 0.071 2.072 2.251 13 1 H 0.923 0.066 2.125 2.280 14 1 H 0.924 0.087 1.905 2.159 15 1 H 0.924 0.097 1.817 2.108 16 1 H 0.923 0.086 1.920 2.167 17 1 H 0.923 0.070 2.085 2.258 18 1 H 0.924 0.096 1.824 2.112 19 1 H 0.924 0.099 1.799 2.097 20 1 H 0.924 0.081 1.965 2.192 21 1 H 0.923 0.077 2.009 2.216 22 1 H 0.924 0.089 1.894 2.152 23 1 H 0.924 0.099 1.796 2.096 24 6 C 3.818 -0.026 21.028 6.526 25 6 C 3.797 -0.084 22.102 6.694 26 6 C 3.689 0.053 19.871 6.380 27 8 O 1.705 -0.236 17.907 5.713 28 6 C 2.863 0.326 21.474 7.596 29 7 N 1.832 -0.421 31.948 8.376 30 6 C 2.919 0.192 23.906 8.018 31 7 N 1.837 -0.387 30.978 8.248 32 6 C 3.004 0.187 23.990 8.034 33 6 C 2.929 -0.080 29.994 8.982 34 6 C 2.910 -0.070 29.755 8.945 35 6 C 2.900 0.093 25.944 8.352 36 7 N 1.836 -0.397 31.261 8.286 37 6 C 2.958 0.189 23.964 8.029 38 6 C 3.830 -0.003 20.619 6.461 39 6 C 3.800 -0.088 22.187 6.707 40 6 C 3.700 0.044 19.985 6.393 41 8 O 1.704 -0.277 18.595 5.822 42 6 C 2.873 0.295 22.014 7.691 43 7 N 1.832 -0.408 31.579 8.327 44 6 C 2.912 0.202 23.711 7.985 45 7 N 1.835 -0.400 31.336 8.295 46 6 C 2.996 0.126 25.232 8.240 47 6 C 2.926 -0.069 29.730 8.942 48 6 C 2.911 -0.057 29.411 8.893 49 6 C 2.906 0.050 26.886 8.502 50 7 N 1.837 -0.336 29.560 8.057 51 6 C 2.967 0.113 25.514 8.285 52 6 C 3.862 -0.019 20.865 6.496 53 6 C 3.798 -0.083 22.084 6.691 54 6 C 3.690 0.057 19.803 6.369 55 8 O 1.704 -0.273 18.520 5.810 56 6 C 2.864 0.266 22.529 7.780 57 7 N 1.832 -0.375 30.640 8.203 58 6 C 2.913 0.184 24.068 8.045 59 7 N 1.835 -0.388 31.018 8.253 60 6 C 2.995 0.137 25.009 8.203 61 6 C 2.925 -0.064 29.602 8.922 62 6 C 2.911 -0.060 29.497 8.906 63 6 C 2.907 0.053 26.810 8.490 64 7 N 1.837 -0.323 29.212 8.010 65 6 C 2.969 0.100 25.780 8.328 66 1 H 0.923 0.044 2.401 2.423 67 1 H 0.924 0.113 1.670 2.021 68 1 H 0.924 0.085 1.928 2.172 69 1 H 0.924 0.048 2.350 2.397 70 1 H 0.924 0.053 2.283 2.363 71 1 H 0.923 0.077 2.014 2.219 72 1 H 0.925 0.025 2.659 2.550 73 1 H 0.926 0.029 2.596 2.519 74 1 H 0.926 0.028 2.609 2.526 75 1 H 0.925 0.009 2.914 2.669 76 1 H 0.923 0.078 1.995 2.209 77 1 H 0.924 0.064 2.158 2.298 78 1 H 0.925 0.089 1.891 2.151 79 1 H 0.924 0.089 1.888 2.149 80 1 H 0.924 0.048 2.344 2.394 81 1 H 0.941 0.128 1.545 1.943 82 1 H 0.925 0.016 2.793 2.614 83 1 H 0.926 0.045 2.388 2.417 84 1 H 0.926 0.066 2.128 2.281 85 1 H 0.925 0.053 2.286 2.364 86 1 H 0.924 0.096 1.819 2.109 87 1 H 0.923 0.059 2.207 2.323 88 1 H 0.924 0.071 2.071 2.250 89 1 H 0.924 0.093 1.849 2.126 90 1 H 0.924 0.062 2.175 2.306 91 1 H 0.924 0.097 1.813 2.106 92 1 H 0.925 0.016 2.789 2.611 93 1 H 0.926 0.036 2.507 2.476 94 1 H 0.926 0.061 2.182 2.310 95 1 H 0.925 0.056 2.250 2.346 96 7 N 1.717 -0.523 34.998 8.750 97 1 H 0.861 0.270 0.811 1.410 Mol. C6AA /au·bohr⁶ : 118686.569394 Mol. C8AA /au·bohr⁸ : 3136103.184775 Mol. α(0) /au : 539.132217 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 3.370 -- 2 Mo 1.110 24 C 1.003 8 C 0.990 2 42 Mo 7.217 -- 96 N 2.223 3 N 1.182 11 N 1.164 1 N 1.110 6 N 0.376 3 7 N 3.410 -- 2 Mo 1.182 52 C 0.999 4 C 0.989 4 6 C 3.975 -- 5 C 0.991 3 N 0.989 20 H 0.955 21 H 0.940 5 6 C 3.961 -- 4 C 0.991 6 N 0.967 23 H 0.960 22 H 0.950 6 7 N 3.441 -- 7 C 0.969 5 C 0.967 9 C 0.966 2 Mo 0.376 7 6 C 3.964 -- 8 C 0.991 6 N 0.969 15 H 0.960 14 H 0.947 8 6 C 3.980 -- 7 C 0.991 1 N 0.990 12 H 0.955 13 H 0.942 9 6 C 3.961 -- 10 C 0.992 6 N 0.966 19 H 0.960 18 H 0.947 10 6 C 3.976 -- 9 C 0.992 11 N 0.988 16 H 0.953 17 H 0.942 11 7 N 3.400 -- 2 Mo 1.164 38 C 0.999 10 C 0.988 12 1 H 0.994 -- 8 C 0.955 13 1 H 0.995 -- 8 C 0.942 14 1 H 0.992 -- 7 C 0.947 15 1 H 0.989 -- 7 C 0.960 16 1 H 0.992 -- 10 C 0.953 17 1 H 0.995 -- 10 C 0.942 18 1 H 0.990 -- 9 C 0.947 19 1 H 0.989 -- 9 C 0.960 20 1 H 0.993 -- 4 C 0.955 21 1 H 0.993 -- 4 C 0.940 22 1 H 0.991 -- 5 C 0.950 23 1 H 0.989 -- 5 C 0.960 24 6 C 3.975 -- 1 N 1.003 25 C 0.983 66 H 0.956 67 H 0.908 25 6 C 3.983 -- 26 C 0.990 24 C 0.983 69 H 0.974 68 H 0.966 26 6 C 3.927 -- 25 C 0.990 70 H 0.967 27 O 0.947 71 H 0.947 27 8 O 2.318 -- 28 C 1.131 26 C 0.947 28 6 C 3.862 -- 29 N 1.360 37 C 1.169 27 O 1.131 29 7 N 2.973 -- 28 C 1.360 30 C 1.344 30 6 C 3.946 -- 31 N 1.506 29 N 1.344 72 H 0.956 31 7 N 2.970 -- 30 C 1.506 32 C 1.236 32 6 C 3.971 -- 33 C 1.292 37 C 1.248 31 N 1.236 33 6 C 3.911 -- 34 C 1.449 32 C 1.292 73 H 0.969 34 6 C 3.959 -- 33 C 1.449 35 C 1.396 74 H 0.969 35 6 C 3.949 -- 36 N 1.421 34 C 1.396 75 H 0.965 36 7 N 2.971 -- 35 C 1.421 37 C 1.283 37 6 C 3.961 -- 36 N 1.283 32 C 1.248 28 C 1.169 38 6 C 3.980 -- 11 N 0.999 39 C 0.982 76 H 0.957 77 H 0.937 39 6 C 3.982 -- 40 C 1.005 38 C 0.982 78 H 0.966 79 H 0.962 40 6 C 3.907 -- 39 C 1.005 80 H 0.966 41 O 0.930 81 H 0.872 41 8 O 2.252 -- 42 C 1.124 40 C 0.930 42 6 C 3.841 -- 43 N 1.372 51 C 1.161 41 O 1.124 43 7 N 3.010 -- 42 C 1.372 44 C 1.325 44 6 C 3.932 -- 45 N 1.491 43 N 1.325 82 H 0.955 45 7 N 2.943 -- 44 C 1.491 46 C 1.225 46 6 C 3.973 -- 47 C 1.301 51 C 1.249 45 N 1.225 47 6 C 3.890 -- 48 C 1.465 46 C 1.301 83 H 0.968 48 6 C 3.958 -- 47 C 1.465 49 C 1.387 84 H 0.966 49 6 C 3.923 -- 50 N 1.434 48 C 1.387 85 H 0.963 50 7 N 2.959 -- 49 C 1.434 51 C 1.320 51 6 C 3.977 -- 50 N 1.320 46 C 1.249 42 C 1.161 52 6 C 3.977 -- 3 N 0.999 53 C 0.983 87 H 0.957 86 H 0.920 53 6 C 3.982 -- 54 C 0.998 52 C 0.983 89 H 0.966 88 H 0.946 54 6 C 3.907 -- 53 C 0.998 90 H 0.968 91 H 0.963 55 O 0.926 55 8 O 2.262 -- 56 C 1.135 54 C 0.926 56 6 C 3.847 -- 57 N 1.365 65 C 1.182 55 O 1.135 57 7 N 3.000 -- 56 C 1.365 58 C 1.347 58 6 C 3.940 -- 59 N 1.500 57 N 1.347 92 H 0.955 59 7 N 2.973 -- 58 C 1.500 60 C 1.231 60 6 C 3.973 -- 61 C 1.296 65 C 1.249 59 N 1.231 61 6 C 3.908 -- 62 C 1.456 60 C 1.296 93 H 0.968 62 6 C 3.936 -- 61 C 1.456 63 C 1.378 94 H 0.967 63 6 C 3.943 -- 64 N 1.458 62 C 1.378 95 H 0.962 64 7 N 2.936 -- 63 C 1.458 65 C 1.293 65 6 C 3.972 -- 64 N 1.293 60 C 1.249 56 C 1.182 66 1 H 0.998 -- 24 C 0.956 67 1 H 0.986 -- 24 C 0.908 68 1 H 0.992 -- 25 C 0.966 69 1 H 0.997 -- 25 C 0.974 70 1 H 0.996 -- 26 C 0.967 71 1 H 0.992 -- 26 C 0.947 72 1 H 0.999 -- 30 C 0.956 73 1 H 0.999 -- 33 C 0.969 74 1 H 0.998 -- 34 C 0.969 75 1 H 0.999 -- 35 C 0.965 76 1 H 0.993 -- 38 C 0.957 77 1 H 0.995 -- 38 C 0.937 78 1 H 0.991 -- 39 C 0.966 79 1 H 0.991 -- 39 C 0.962 80 1 H 0.995 -- 40 C 0.966 81 1 H 0.981 -- 40 C 0.872 82 1 H 0.999 -- 44 C 0.955 83 1 H 0.997 -- 47 C 0.968 84 1 H 0.995 -- 48 C 0.966 85 1 H 0.997 -- 49 C 0.963 86 1 H 0.990 -- 52 C 0.920 87 1 H 0.996 -- 52 C 0.957 88 1 H 0.994 -- 53 C 0.946 89 1 H 0.991 -- 53 C 0.966 90 1 H 0.994 -- 54 C 0.968 91 1 H 0.988 -- 54 C 0.963 92 1 H 0.999 -- 58 C 0.955 93 1 H 0.998 -- 61 C 0.968 94 1 H 0.996 -- 62 C 0.967 95 1 H 0.996 -- 63 C 0.962 96 7 N 3.372 -- 2 Mo 2.223 97 H 0.848 97 1 H 0.926 -- 96 N 0.848 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.218 2.924 10.700 full: 7.471 2.887 9.694 31.961 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -246.058 -11.839 9.470 -55.703 79.886 236.588 q+dip: -227.855 -9.431 5.951 -43.888 84.329 221.904 full: -225.876 -3.599 5.057 -49.200 80.946 220.819 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 815.7797929 center of mass at/Å : -5.3957349 0.6795660 3.1244700 moments of inertia/u·Å² : 0.5781421E+04 0.1020493E+05 0.1194697E+05 rotational constants/cm⁻¹ : 0.2915829E-02 0.1651910E-02 0.1411038E-02 * 103 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9329635 (max) 2 42 Mo 3 7 N 1.9063956 3 7 N 4 6 C 1.4546360 4 6 C 5 6 C 1.5265131 5 6 C 6 7 N 1.4723721 6 7 N 7 6 C 1.4696829 1 7 N 8 6 C 1.4558986 7 6 C 8 6 C 1.5269231 6 7 N 9 6 C 1.4713503 9 6 C 10 6 C 1.5249911 2 42 Mo 11 7 N 1.9185591 10 6 C 11 7 N 1.4567772 8 6 C 12 1 H 1.0988092 8 6 C 13 1 H 1.1012763 7 6 C 14 1 H 1.0953692 7 6 C 15 1 H 1.0972609 10 6 C 16 1 H 1.0982314 10 6 C 17 1 H 1.1010600 9 6 C 18 1 H 1.0948988 9 6 C 19 1 H 1.0970069 4 6 C 20 1 H 1.0975184 4 6 C 21 1 H 1.1009785 5 6 C 22 1 H 1.0938675 5 6 C 23 1 H 1.0965711 1 7 N 24 6 C 1.4499256 24 6 C 25 6 C 1.5401506 25 6 C 26 6 C 1.5356357 26 6 C 27 8 O 1.4217304 27 8 O 28 6 C 1.3329233 28 6 C 29 7 N 1.3252245 29 7 N 30 6 C 1.3283654 30 6 C 31 7 N 1.3012100 31 7 N 32 6 C 1.3523664 32 6 C 33 6 C 1.4040241 33 6 C 34 6 C 1.3830995 34 6 C 35 6 C 1.3862366 35 6 C 36 7 N 1.3227685 28 6 C 37 6 C 1.4258625 32 6 C 37 6 C 1.4096587 36 7 N 37 6 C 1.3453764 11 7 N 38 6 C 1.4544934 38 6 C 39 6 C 1.5410514 39 6 C 40 6 C 1.5231976 40 6 C 41 8 O 1.4334993 41 8 O 42 6 C 1.3357459 42 6 C 43 7 N 1.3228934 43 7 N 44 6 C 1.3318484 44 6 C 45 7 N 1.3021628 45 7 N 46 6 C 1.3578246 46 6 C 47 6 C 1.4033045 47 6 C 48 6 C 1.3816914 48 6 C 49 6 C 1.3904632 49 6 C 50 7 N 1.3245102 42 6 C 51 6 C 1.4263907 46 6 C 51 6 C 1.4135234 50 7 N 51 6 C 1.3373784 3 7 N 52 6 C 1.4490326 52 6 C 53 6 C 1.5361275 53 6 C 54 6 C 1.5305637 54 6 C 55 8 O 1.4334699 55 8 O 56 6 C 1.3315345 56 6 C 57 7 N 1.3252326 57 7 N 58 6 C 1.3282818 58 6 C 59 7 N 1.3031502 59 7 N 60 6 C 1.3573363 60 6 C 61 6 C 1.4040724 61 6 C 62 6 C 1.3834263 62 6 C 63 6 C 1.3919248 63 6 C 64 7 N 1.3196224 56 6 C 65 6 C 1.4216475 60 6 C 65 6 C 1.4131277 64 7 N 65 6 C 1.3432187 24 6 C 66 1 H 1.1021232 24 6 C 67 1 H 1.0906929 25 6 C 68 1 H 1.0909733 25 6 C 69 1 H 1.0914715 26 6 C 70 1 H 1.0958840 26 6 C 71 1 H 1.0985069 30 6 C 72 1 H 1.0844139 33 6 C 73 1 H 1.0803072 34 6 C 74 1 H 1.0793002 35 6 C 75 1 H 1.0837860 38 6 C 76 1 H 1.0982018 38 6 C 77 1 H 1.0955900 39 6 C 78 1 H 1.0901284 39 6 C 79 1 H 1.0909010 40 6 C 80 1 H 1.0973784 40 6 C 81 1 H 1.1049328 44 6 C 82 1 H 1.0829318 47 6 C 83 1 H 1.0790738 48 6 C 84 1 H 1.0785131 49 6 C 85 1 H 1.0814084 52 6 C 86 1 H 1.0923915 52 6 C 87 1 H 1.0998417 53 6 C 88 1 H 1.0970093 53 6 C 89 1 H 1.0914083 54 6 C 90 1 H 1.0943526 54 6 C 91 1 H 1.0934493 58 6 C 92 1 H 1.0842518 61 6 C 93 1 H 1.0795692 62 6 C 94 1 H 1.0784104 (min) 63 6 C 95 1 H 1.0818627 2 42 Mo 96 7 N 1.7159363 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 42 1.0919503 1.1049328 1.0784104 6 C 6 C 24 1.4509836 1.5410514 1.3816914 6 C 7 N 27 1.3727015 1.4723721 1.3012100 6 C 8 O 6 1.3814839 1.4334993 1.3315345 7 N 42 Mo 4 1.8684636 1.9329635 1.7159363 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 8.73 28.62 29.76 35.44 44.57 46.93 eigval : 49.20 59.15 66.09 71.13 73.20 81.86 eigval : 91.16 93.69 100.46 107.19 112.86 114.65 eigval : 121.23 126.80 133.09 144.35 150.08 152.50 eigval : 157.91 161.78 173.79 186.26 191.38 195.11 eigval : 205.45 218.39 220.21 221.99 232.09 235.80 eigval : 236.93 241.53 246.07 260.20 262.50 273.70 eigval : 281.32 286.36 288.32 296.70 305.46 307.38 eigval : 314.21 319.65 369.26 374.72 382.42 386.96 eigval : 388.82 395.69 401.30 413.67 428.47 441.82 eigval : 447.28 452.46 461.25 462.92 466.29 484.26 eigval : 487.30 493.49 495.61 499.58 510.36 518.00 eigval : 522.36 524.73 529.75 549.66 556.43 558.46 eigval : 561.99 568.54 590.89 592.87 599.81 605.24 eigval : 616.24 629.81 632.50 634.63 638.86 731.94 eigval : 737.76 741.28 743.04 745.14 770.90 778.79 eigval : 780.19 783.86 792.99 794.54 801.54 818.75 eigval : 824.37 828.19 828.60 830.23 847.32 863.09 eigval : 865.49 875.74 877.08 880.24 886.41 887.52 eigval : 889.60 890.81 894.68 896.11 896.25 898.08 eigval : 898.88 906.90 907.14 907.50 935.96 941.28 eigval : 942.33 955.11 982.30 985.01 1003.62 1016.14 eigval : 1023.86 1027.27 1031.78 1033.88 1052.16 1057.27 eigval : 1063.84 1067.91 1073.29 1074.34 1078.76 1080.61 eigval : 1082.87 1090.70 1092.22 1094.11 1098.47 1103.37 eigval : 1109.96 1112.70 1113.84 1117.32 1118.72 1124.96 eigval : 1128.85 1133.22 1135.92 1138.31 1142.06 1172.84 eigval : 1177.34 1181.39 1193.40 1196.68 1202.11 1206.60 eigval : 1210.92 1211.75 1213.91 1215.96 1221.07 1223.29 eigval : 1225.40 1226.98 1231.71 1233.19 1238.07 1246.52 eigval : 1259.52 1262.55 1269.17 1269.38 1280.29 1290.55 eigval : 1299.85 1305.71 1309.42 1310.53 1312.51 1313.44 eigval : 1316.60 1318.87 1321.04 1321.61 1324.95 1326.13 eigval : 1328.65 1330.62 1332.74 1335.96 1339.89 1341.24 eigval : 1342.80 1344.03 1353.00 1355.92 1366.09 1380.99 eigval : 1382.82 1393.44 1407.34 1410.26 1412.31 1418.77 eigval : 1420.02 1425.60 1434.05 1436.60 1441.49 1446.16 eigval : 1446.69 1452.54 1454.09 1455.00 1458.43 1460.04 eigval : 1463.95 1472.82 1476.91 1478.48 1479.55 1481.41 eigval : 1487.93 1488.51 1519.24 1521.45 1535.75 1565.17 eigval : 1566.55 1579.27 2803.18 2849.02 2853.13 2853.55 eigval : 2855.66 2880.55 2896.44 2898.05 2898.67 2899.27 eigval : 2905.42 2912.75 2921.13 2923.79 2924.46 2927.76 eigval : 2928.17 2932.99 2941.57 2947.98 2954.85 2955.34 eigval : 2966.97 2976.07 2985.68 2990.67 2991.36 2993.12 eigval : 3007.71 3009.78 3025.76 3028.33 3033.35 3037.85 eigval : 3062.41 3066.57 3078.23 3086.41 3091.21 3092.40 eigval : 3101.20 3102.73 3386.55 reduced masses (amu) 1: 24.75 2: 12.49 3: 13.01 4: 26.67 5: 12.85 6: 23.00 7: 14.40 8: 11.50 9: 14.98 10: 13.80 11: 14.51 12: 12.93 13: 14.22 14: 12.81 15: 14.01 16: 12.38 17: 13.43 18: 14.87 19: 19.60 20: 20.82 21: 14.33 22: 12.74 23: 15.93 24: 14.17 25: 12.51 26: 16.48 27: 13.16 28: 13.80 29: 14.32 30: 11.50 31: 14.87 32: 12.43 33: 11.65 34: 10.14 35: 11.69 36: 10.54 37: 13.14 38: 13.61 39: 15.70 40: 11.78 41: 17.23 42: 11.89 43: 20.11 44: 12.87 45: 12.45 46: 12.87 47: 17.30 48: 12.00 49: 13.71 50: 11.78 51: 14.30 52: 17.94 53: 13.37 54: 16.62 55: 25.01 56: 15.05 57: 14.23 58: 14.18 59: 14.85 60: 10.58 61: 10.71 62: 10.95 63: 10.66 64: 10.63 65: 11.01 66: 10.30 67: 10.51 68: 10.69 69: 11.75 70: 11.10 71: 10.99 72: 11.33 73: 11.20 74: 11.35 75: 12.39 76: 12.07 77: 12.34 78: 11.47 79: 12.25 80: 12.31 81: 12.85 82: 13.63 83: 11.67 84: 13.75 85: 11.48 86: 11.44 87: 11.47 88: 10.75 89: 11.61 90: 10.45 91: 10.97 92: 11.71 93: 11.69 94: 11.74 95: 11.04 96: 10.44 97: 11.67 98: 12.16 99: 11.91 100: 11.92 101: 9.49 102: 4.81 103: 6.00 104: 3.75 105: 6.08 106: 3.97 107: 7.24 108: 3.94 109: 6.66 110: 11.61 111: 11.70 112: 11.63 113: 3.45 114: 6.48 115: 5.65 116: 8.68 117: 4.04 118: 4.00 119: 5.14 120: 3.76 121: 7.52 122: 4.93 123: 7.45 124: 3.80 125: 4.91 126: 3.70 127: 4.17 128: 10.55 129: 11.07 130: 10.58 131: 9.24 132: 8.56 133: 9.69 134: 8.85 135: 8.49 136: 8.38 137: 8.29 138: 8.06 139: 8.30 140: 16.41 141: 11.76 142: 10.76 143: 8.08 144: 7.30 145: 7.77 146: 8.76 147: 9.00 148: 9.08 149: 8.83 150: 8.80 151: 8.01 152: 9.16 153: 8.32 154: 7.81 155: 8.40 156: 9.49 157: 9.42 158: 8.99 159: 8.54 160: 8.80 161: 8.13 162: 7.39 163: 4.46 164: 4.36 165: 5.24 166: 7.78 167: 8.02 168: 3.48 169: 4.43 170: 6.31 171: 5.33 172: 4.84 173: 5.28 174: 8.02 175: 4.69 176: 8.19 177: 6.73 178: 6.26 179: 6.87 180: 5.80 181: 5.99 182: 5.19 183: 6.23 184: 4.78 185: 3.20 186: 3.49 187: 5.89 188: 5.46 189: 5.36 190: 4.12 191: 3.25 192: 3.90 193: 5.16 194: 7.20 195: 11.32 196: 6.40 197: 8.28 198: 5.08 199: 5.81 200: 6.40 201: 9.54 202: 5.05 203: 5.32 204: 6.89 205: 5.40 206: 5.95 207: 6.07 208: 6.56 209: 5.72 210: 4.22 211: 4.54 212: 7.75 213: 5.83 214: 4.29 215: 9.58 216: 11.01 217: 10.89 218: 11.42 219: 2.90 220: 6.51 221: 6.12 222: 6.80 223: 7.53 224: 8.58 225: 2.58 226: 2.29 227: 1.95 228: 2.30 229: 2.03 230: 4.92 231: 4.96 232: 5.14 233: 3.12 234: 2.10 235: 11.23 236: 11.64 237: 11.75 238: 5.52 239: 2.24 240: 6.96 241: 11.13 242: 3.24 243: 11.06 244: 11.47 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242:529.78 243: 35.74 244: 40.34 245: 46.30 246:102.77 247: 81.28 248:426.95 249: 9.34 250: 6.81 251: 48.23 252:261.93 253:957.88 254:102.79 255: 90.33 256: 32.57 257: 49.27 258: 46.47 259:580.96 260:139.49 261:182.88 262: 25.97 263: 1.22 264: 29.89 265:604.67 266: 39.26 267: 28.05 268: 4.26 269:686.39 270: 5.05 271:562.68 272: 10.38 273:216.61 274: 43.60 275: 66.96 276: 28.84 277: 83.19 278: 12.97 279:105.33 280:374.40 281:125.70 282: 36.50 283: 23.47 284: 39.61 285: 23.43 286: 64.16 287: 54.76 288: 66.51 289: 61.69 290: 76.28 291:998.55 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 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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 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 285 : : # 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 8.73 -2.46880 ( 0.09%) -1.57344 ( 99.91%) -1.57427 2 28.62 -1.76585 ( 9.70%) -1.22179 ( 90.30%) -1.27455 3 29.76 -1.74274 ( 11.15%) -1.21022 ( 88.85%) -1.26961 4 35.44 -1.63956 ( 20.15%) -1.15852 ( 79.85%) -1.25544 5 44.57 -1.50415 ( 38.70%) -1.09061 ( 61.30%) -1.25064 6 46.93 -1.47362 ( 43.71%) -1.07528 ( 56.29%) -1.24938 7 49.20 -1.44580 ( 48.39%) -1.06131 ( 51.61%) -1.24736 8 59.15 -1.33730 ( 66.20%) -1.00675 ( 33.80%) -1.22558 9 66.09 -1.27211 ( 75.32%) -0.97391 ( 24.68%) -1.19851 10 71.13 -1.22894 ( 80.37%) -0.95213 ( 19.63%) -1.17461 11 73.20 -1.21209 ( 82.12%) -0.94362 ( 17.88%) -1.16410 12 81.86 -1.14659 ( 87.78%) -0.91049 ( 12.22%) -1.11775 13 91.16 -1.08377 ( 91.70%) -0.87862 ( 8.30%) -1.06674 14 93.69 -1.06785 ( 92.50%) -0.87052 ( 7.50%) -1.05304 15 100.46 -1.02721 ( 94.22%) -0.84983 ( 5.78%) -1.01696 16 107.19 -0.98961 ( 95.48%) -0.83064 ( 4.52%) -0.98242 17 112.86 -0.95980 ( 96.29%) -0.81538 ( 3.71%) -0.95444 18 114.65 -0.95067 ( 96.51%) -0.81070 ( 3.49%) -0.94579 19 121.23 -0.91848 ( 97.19%) -0.79417 ( 2.81%) -0.91499 20 126.80 -0.89265 ( 97.64%) -0.78086 ( 2.36%) -0.89001 21 133.09 -0.86492 ( 98.05%) -0.76653 ( 1.95%) -0.86300 22 144.35 -0.81853 ( 98.58%) -0.74246 ( 1.42%) -0.81745 23 150.08 -0.79640 ( 98.78%) -0.73092 ( 1.22%) -0.79561 24 152.50 -0.78735 ( 98.86%) -0.72619 ( 1.14%) -0.78665 25 157.91 -0.76766 ( 99.00%) -0.71588 ( 1.00%) -0.76714 26 161.78 -0.75398 ( 99.10%) -0.70869 ( 0.90%) -0.75357 27 173.79 -0.71379 ( 99.32%) -0.68748 ( 0.68%) -0.71361 28 186.26 -0.67522 ( 99.48%) -0.66695 ( 0.52%) -0.67517 29 191.38 -0.66023 ( 99.54%) -0.65892 ( 0.46%) -0.66023 30 195.11 -0.64957 ( 99.57%) -0.65320 ( 0.43%) -0.64959 31 205.45 -0.62128 ( 99.65%) -0.63791 ( 0.35%) -0.62134 32 218.39 -0.58807 ( 99.73%) -0.61981 ( 0.27%) -0.58815 33 220.21 -0.58358 ( 99.73%) -0.61735 ( 0.27%) -0.58367 34 221.99 -0.57925 ( 99.74%) -0.61497 ( 0.26%) -0.57934 35 232.09 -0.55538 ( 99.79%) -0.60179 ( 0.21%) -0.55548 36 235.80 -0.54692 ( 99.80%) -0.59709 ( 0.20%) -0.54702 37 236.93 -0.54437 ( 99.80%) -0.59568 ( 0.20%) -0.54447 38 241.53 -0.53415 ( 99.82%) -0.58997 ( 0.18%) -0.53425 39 246.07 -0.52432 ( 99.83%) -0.58446 ( 0.17%) -0.52443 40 260.20 -0.49505 ( 99.86%) -0.56792 ( 0.14%) -0.49515 41 262.50 -0.49049 ( 99.87%) -0.56531 ( 0.13%) -0.49058 42 273.70 -0.46892 ( 99.89%) -0.55294 ( 0.11%) -0.46901 43 281.32 -0.45486 ( 99.90%) -0.54480 ( 0.10%) -0.45495 44 286.36 -0.44585 ( 99.91%) -0.53954 ( 0.09%) -0.44594 45 288.32 -0.44240 ( 99.91%) -0.53752 ( 0.09%) -0.44249 46 296.70 -0.42798 ( 99.92%) -0.52903 ( 0.08%) -0.42806 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.404E+20 27998.533 177.782 172.541 ROT 0.641E+08 888.752 2.981 38.705 INT 0.259E+28 28887.286 180.763 211.246 TR 0.225E+29 1481.254 4.968 45.954 TOT 30368.5395 185.7315 257.1993 1076.1218 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.483953E-01 0.809638E+00 0.122204E+00 0.687435E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -153.817364157453 Eh :: ::.................................................:: :: total energy -154.504798859950 Eh :: :: zero point energy 0.761243034217 Eh :: :: G(RRHO) w/o ZPVE -0.073808331719 Eh :: :: G(RRHO) contrib. 0.687434702497 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -154.504798859950 Eh | | TOTAL ENTHALPY -153.695160477464 Eh | | TOTAL FREE ENERGY -153.817364157453 Eh | | GRADIENT NORM 0.000362007427 Eh/α | | HOMO-LUMO GAP 0.107484660056 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:30.681 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 58.407 sec * cpu-time: 0 d, 0 h, 10 min, 43.808 sec * ratio c/w: 11.023 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.856 sec * cpu-time: 0 d, 0 h, 0 min, 8.404 sec * ratio c/w: 9.822 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 31.071 sec * cpu-time: 0 d, 0 h, 5 min, 25.922 sec * ratio c/w: 10.489 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 26.183 sec * cpu-time: 0 d, 0 h, 5 min, 6.774 sec * ratio c/w: 11.716 speedup