----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:35:38.576 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node070 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 262 : : # atomic orbitals 261 : : # shells 153 : : # electrons 269 : : 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 -145.3616037 -0.145362E+03 0.578E+00 0.60 0.0 T 2 -144.5072463 0.854357E+00 0.642E+00 0.06 1.0 T 3 -146.6655551 -0.215831E+01 0.268E+00 0.19 1.0 T 4 -146.8083953 -0.142840E+00 0.242E+00 0.58 1.0 T 5 -146.8230617 -0.146664E-01 0.279E+00 0.08 1.0 T 6 -146.9141248 -0.910631E-01 0.684E-01 0.04 1.0 T 7 -146.9091508 0.497397E-02 0.543E-01 0.05 1.0 T 8 -146.9031147 0.603611E-02 0.110E+00 0.29 1.0 T 9 -146.9302267 -0.271120E-01 0.359E-01 0.02 1.0 T 10 -146.9345207 -0.429404E-02 0.227E-01 0.04 1.0 T 11 -146.9289565 0.556427E-02 0.632E-01 0.11 1.0 T 12 -146.9342691 -0.531266E-02 0.261E-01 0.03 1.0 T 13 -146.9361744 -0.190530E-02 0.412E-01 0.09 1.0 T 14 -146.9390751 -0.290064E-02 0.203E-01 0.04 1.0 T 15 -146.9412071 -0.213203E-02 0.677E-02 0.05 1.0 T 16 -146.9408801 0.326996E-03 0.122E-01 0.05 1.0 T 17 -146.9413326 -0.452542E-03 0.319E-02 0.05 1.0 T 18 -146.9413631 -0.304831E-04 0.576E-03 0.05 1.7 T 19 -146.9413604 0.277831E-05 0.115E-02 0.06 1.0 T 20 -146.9413649 -0.457070E-05 0.816E-03 0.06 1.2 T 21 -146.9413671 -0.221171E-05 0.112E-03 0.05 8.9 T 22 -146.9413672 -0.496733E-07 0.670E-04 0.05 14.9 T 23 -146.9413672 0.193916E-07 0.969E-04 0.05 10.3 T *** convergence criteria satisfied after 23 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7450922 -20.2750 ... ... ... ... 129 2.0000 -0.4195795 -11.4173 130 2.0000 -0.4159122 -11.3175 131 2.0000 -0.4150592 -11.2943 132 2.0000 -0.4128578 -11.2344 133 2.0000 -0.4107623 -11.1774 134 2.0000 -0.3970589 -10.8045 135 0.6409 -0.3324548 -9.0466 (HOMO) 136 0.1776 -0.3304483 -8.9920 (LUMO) 137 0.0969 -0.3297841 -8.9739 138 0.0845 -0.3296410 -8.9700 139 -0.3075741 -8.3695 140 -0.2982531 -8.1159 ... ... ... 261 1.5291741 41.6109 ------------------------------------------------------------- HL-Gap 0.0020065 Eh 0.0546 eV Fermi-level -0.3483306 Eh -9.4786 eV SCC (total) 0 d, 0 h, 0 min, 0.228 sec SCC setup ... 0 min, 0.002 sec ( 0.950%) Dispersion ... 0 min, 0.002 sec ( 0.787%) classical contributions ... 0 min, 0.000 sec ( 0.070%) integral evaluation ... 0 min, 0.008 sec ( 3.342%) iterations ... 0 min, 0.183 sec ( 80.309%) molecular gradient ... 0 min, 0.032 sec ( 14.105%) printout ... 0 min, 0.001 sec ( 0.423%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -144.968682638152 Eh :: :: total w/o Gsasa/hb -144.923882718393 Eh :: :: gradient norm 0.087338035098 Eh/a0 :: :: HOMO-LUMO gap 0.054599468181 eV :: ::.................................................:: :: SCC energy -146.941367162776 Eh :: :: -> isotropic ES 0.193981356237 Eh :: :: -> anisotropic ES 0.004876373968 Eh :: :: -> anisotropic XC 0.113192920684 Eh :: :: -> dispersion -0.143088948163 Eh :: :: -> Gsolv -0.096130035355 Eh :: :: -> Gelec -0.051330115597 Eh :: :: -> Gsasa -0.049323799630 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.964968287596 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 300 : : ANC micro-cycles 20 : : degrees of freedom 294 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0002782982307815E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010082 0.010148 0.010310 0.010402 0.010432 0.010585 0.010599 0.010749 0.010839 0.011054 0.011244 Highest eigenvalues 2.063578 2.065865 2.067990 2.118167 2.136496 2.139583 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -146.9413672 -0.146941E+03 0.599E-04 0.05 0.0 T 2 -146.9413644 0.275557E-05 0.971E-03 0.06 1.0 T 3 -146.9413672 -0.275784E-05 0.522E-04 0.05 19.2 T 4 -146.9413672 -0.609830E-08 0.324E-04 0.05 30.9 T 5 -146.9413672 0.188246E-08 0.346E-04 0.05 28.9 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.032 sec * total energy : -144.9686827 Eh change -0.2795116E-07 Eh gradient norm : 0.0873289 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3845131 α lambda -0.2083825E-01 maximum displ.: 0.1230603 α in ANC's #44, #70, #170, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -147.0040164 -0.147004E+03 0.952E-01 0.03 0.0 T 2 -146.8543620 0.149654E+00 0.327E+00 0.77 1.0 T 3 -146.9771226 -0.122761E+00 0.133E+00 0.38 1.0 T 4 -147.0291871 -0.520645E-01 0.337E-01 0.01 1.0 T 5 -147.0365903 -0.740322E-02 0.173E-01 0.03 1.0 T 6 -147.0295904 0.699998E-02 0.406E-01 0.02 1.0 T 7 -147.0338621 -0.427176E-02 0.202E-01 0.04 1.0 T 8 -147.0352999 -0.143776E-02 0.358E-01 0.06 1.0 T 9 -147.0341837 0.111614E-02 0.359E-01 0.03 1.0 T 10 -147.0392955 -0.511177E-02 0.125E-01 0.04 1.0 T 11 -147.0390417 0.253769E-03 0.146E-01 0.05 1.0 T 12 -147.0397914 -0.749623E-03 0.222E-02 0.04 1.0 T 13 -147.0398057 -0.143846E-04 0.164E-02 0.04 1.0 T 14 -147.0398120 -0.629525E-05 0.974E-03 0.04 1.0 T 15 -147.0398107 0.138296E-05 0.120E-02 0.04 1.0 T 16 -147.0398155 -0.484567E-05 0.356E-03 0.04 2.8 T 17 -147.0398158 -0.250901E-06 0.230E-03 0.04 4.3 T 18 -147.0398160 -0.199641E-06 0.222E-04 0.04 45.1 T 19 -147.0398160 0.126153E-08 0.305E-04 0.04 32.8 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.032 sec * total energy : -144.9838319 Eh change -0.1514927E-01 Eh gradient norm : 0.0405207 Eh/α predicted -0.1196146E-01 ( -21.04%) displ. norm : 0.4640225 α lambda -0.1074697E-01 maximum displ.: 0.1854988 α in ANC's #70, #44, #68, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -147.0796338 -0.147080E+03 0.722E-01 0.02 0.0 T 2 -146.9411417 0.138492E+00 0.270E+00 0.55 1.0 T 3 -147.0591988 -0.118057E+00 0.928E-01 0.08 1.0 T 4 -147.0852312 -0.260324E-01 0.614E-01 0.03 1.0 T 5 -147.0849727 0.258428E-03 0.568E-01 0.01 1.0 T 6 -147.0932183 -0.824559E-02 0.409E-01 0.02 1.0 T 7 -147.0890117 0.420668E-02 0.500E-01 0.05 1.0 T 8 -147.0948974 -0.588570E-02 0.214E-01 0.02 1.0 T 9 -147.0989509 -0.405355E-02 0.237E-01 0.01 1.0 T 10 -147.1007924 -0.184153E-02 0.900E-02 0.02 1.0 T 11 -147.1011428 -0.350350E-03 0.206E-02 0.02 1.0 T 12 -147.1011496 -0.684882E-05 0.205E-02 0.02 1.0 T 13 -147.1011598 -0.101674E-04 0.156E-02 0.02 1.0 T 14 -147.1011667 -0.690700E-05 0.890E-03 0.02 1.1 T 15 -147.1011702 -0.352918E-05 0.176E-03 0.02 5.7 T 16 -147.1011701 0.179815E-06 0.200E-03 0.02 5.0 T 17 -147.1011703 -0.289487E-06 0.483E-04 0.02 20.7 T 18 -147.1011704 -0.242363E-07 0.271E-04 0.02 36.9 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.032 sec * total energy : -144.9911372 Eh change -0.7305284E-02 Eh gradient norm : 0.0293719 Eh/α predicted -0.6530489E-02 ( -10.61%) displ. norm : 0.4339440 α lambda -0.4742088E-02 maximum displ.: 0.1422720 α in ANC's #70, #44, #19, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -147.1063420 -0.147106E+03 0.448E-01 0.01 0.0 T 2 -146.9783266 0.128015E+00 0.219E+00 0.30 1.0 T 3 -147.0708027 -0.924761E-01 0.576E-01 0.10 1.0 T 4 -147.1077664 -0.369637E-01 0.226E-01 0.05 1.0 T 5 -147.1052534 0.251298E-02 0.237E-01 0.04 1.0 T 6 -147.1126998 -0.744639E-02 0.155E-01 0.01 1.0 T 7 -147.1149080 -0.220819E-02 0.587E-02 0.01 1.0 T 8 -147.1146197 0.288274E-03 0.964E-02 0.01 1.0 T 9 -147.1150108 -0.391042E-03 0.191E-02 0.01 1.0 T 10 -147.1150250 -0.141909E-04 0.189E-02 0.01 1.0 T 11 -147.1150358 -0.108168E-04 0.980E-03 0.01 1.0 T 12 -147.1150390 -0.323137E-05 0.317E-03 0.01 3.1 T 13 -147.1150354 0.366289E-05 0.993E-03 0.01 1.0 T 14 -147.1150388 -0.347599E-05 0.480E-03 0.01 2.1 T 15 -147.1150399 -0.107482E-05 0.563E-04 0.01 17.8 T 16 -147.1150399 -0.120127E-07 0.281E-04 0.01 35.6 T 17 -147.1150399 -0.474643E-09 0.191E-04 0.01 52.5 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.032 sec * total energy : -144.9946956 Eh change -0.3558353E-02 Eh gradient norm : 0.0294721 Eh/α predicted -0.2817592E-02 ( -20.82%) displ. norm : 0.4672506 α lambda -0.3671759E-02 maximum displ.: 0.1493792 α in ANC's #10, #17, #19, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -147.1087677 -0.147109E+03 0.263E-01 0.01 0.0 T 2 -147.0648117 0.439560E-01 0.101E+00 0.05 1.0 T 3 -147.0910012 -0.261896E-01 0.366E-01 0.10 1.0 T 4 -147.1104208 -0.194196E-01 0.111E-01 0.01 1.0 T 5 -147.1057517 0.466917E-02 0.204E-01 0.01 1.0 T 6 -147.1097291 -0.397747E-02 0.125E-01 0.02 1.0 T 7 -147.1115059 -0.177678E-02 0.436E-02 0.01 1.0 T 8 -147.1116838 -0.177893E-03 0.189E-02 0.01 1.0 T 9 -147.1116982 -0.144081E-04 0.146E-02 0.01 1.0 T 10 -147.1117056 -0.735020E-05 0.295E-03 0.01 3.4 T 11 -147.1117054 0.196669E-06 0.322E-03 0.01 3.1 T 12 -147.1117056 -0.251711E-06 0.147E-03 0.01 6.8 T 13 -147.1117057 -0.123219E-06 0.918E-04 0.01 10.9 T 14 -147.1117057 -0.468557E-08 0.602E-04 0.01 16.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.032 sec * total energy : -144.9973299 Eh change -0.2634303E-02 Eh gradient norm : 0.0235588 Eh/α predicted -0.2236716E-02 ( -15.09%) displ. norm : 0.4136271 α lambda -0.2318320E-02 maximum displ.: 0.1624443 α in ANC's #17, #10, #21, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -147.1036943 -0.147104E+03 0.135E-01 0.02 0.0 T 2 -147.0610273 0.426670E-01 0.567E-01 0.09 1.0 T 3 -147.0974571 -0.364298E-01 0.248E-01 0.02 1.0 T 4 -147.1039656 -0.650848E-02 0.678E-02 0.01 1.0 T 5 -147.0989273 0.503827E-02 0.182E-01 0.05 1.0 T 6 -147.1044024 -0.547502E-02 0.361E-02 0.01 1.0 T 7 -147.1042769 0.125472E-03 0.374E-02 0.02 1.0 T 8 -147.1044481 -0.171183E-03 0.946E-03 0.02 1.1 T 9 -147.1044465 0.153989E-05 0.885E-03 0.02 1.1 T 10 -147.1044518 -0.521542E-05 0.322E-03 0.02 3.1 T 11 -147.1044520 -0.232923E-06 0.173E-03 0.01 5.8 T 12 -147.1044522 -0.179329E-06 0.917E-04 0.01 10.9 T 13 -147.1044522 -0.445770E-07 0.359E-04 0.01 27.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.032 sec * total energy : -144.9991234 Eh change -0.1793476E-02 Eh gradient norm : 0.0223525 Eh/α predicted -0.1357490E-02 ( -24.31%) displ. norm : 0.5001465 α lambda -0.2605454E-02 maximum displ.: 0.2106318 α in ANC's #17, #10, #21, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -147.0955716 -0.147096E+03 0.187E-01 0.04 0.0 T 2 -147.0484768 0.470947E-01 0.590E-01 0.07 1.0 T 3 -147.0771482 -0.286714E-01 0.348E-01 0.05 1.0 T 4 -147.0861680 -0.901977E-02 0.275E-01 0.08 1.0 T 5 -147.0978351 -0.116671E-01 0.995E-02 0.02 1.0 T 6 -147.0974871 0.347983E-03 0.812E-02 0.04 1.0 T 7 -147.0982426 -0.755495E-03 0.191E-02 0.02 1.0 T 8 -147.0982508 -0.822440E-05 0.111E-02 0.02 1.0 T 9 -147.0982539 -0.308523E-05 0.734E-03 0.02 1.4 T 10 -147.0982541 -0.268218E-06 0.455E-03 0.02 2.2 T 11 -147.0982516 0.254007E-05 0.450E-03 0.02 2.2 T 12 -147.0982545 -0.291110E-05 0.178E-03 0.02 5.6 T 13 -147.0982545 -0.362475E-07 0.996E-04 0.02 10.0 T 14 -147.0982547 -0.130912E-06 0.413E-04 0.02 24.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.032 sec * total energy : -145.0014561 Eh change -0.2332742E-02 Eh gradient norm : 0.0309856 Eh/α predicted -0.1628602E-02 ( -30.19%) displ. norm : 0.7309484 α lambda -0.5264507E-02 maximum displ.: 0.3006771 α in ANC's #17, #10, #21, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -147.0839376 -0.147084E+03 0.373E-01 0.11 0.0 T 2 -147.0272845 0.566531E-01 0.724E-01 0.02 1.0 T 3 -147.0896271 -0.623426E-01 0.219E-01 0.02 1.0 T 4 -147.0875850 0.204211E-02 0.239E-01 0.03 1.0 T 5 -147.0900226 -0.243756E-02 0.206E-01 0.09 1.0 T 6 -147.0872593 0.276332E-02 0.229E-01 0.00 1.0 T 7 -147.0943019 -0.704265E-02 0.805E-02 0.06 1.0 T 8 -147.0946042 -0.302321E-03 0.649E-02 0.03 1.0 T 9 -147.0952035 -0.599312E-03 0.123E-02 0.05 1.0 T 10 -147.0951698 0.337480E-04 0.184E-02 0.04 1.0 T 11 -147.0951633 0.651689E-05 0.174E-02 0.04 1.0 T 12 -147.0952014 -0.380769E-04 0.812E-03 0.05 1.2 T 13 -147.0952116 -0.102891E-04 0.247E-03 0.04 4.0 T 14 -147.0952124 -0.800251E-06 0.874E-04 0.04 11.4 T 15 -147.0952123 0.151107E-06 0.107E-03 0.04 9.3 T 16 -147.0952125 -0.190327E-06 0.323E-04 0.04 31.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.032 sec * total energy : -145.0065708 Eh change -0.5114697E-02 Eh gradient norm : 0.0525575 Eh/α predicted -0.4038720E-02 ( -21.04%) displ. norm : 0.6403056 α lambda -0.9309029E-02 maximum displ.: 0.1923894 α in ANC's #247, #17, #168, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -147.0919284 -0.147092E+03 0.473E-01 0.20 0.0 T 2 -147.0013290 0.905994E-01 0.976E-01 0.04 1.0 T 3 -147.1000391 -0.987101E-01 0.278E-01 0.11 1.0 T 4 -147.1009804 -0.941346E-03 0.222E-01 0.03 1.0 T 5 -147.0977377 0.324270E-02 0.268E-01 0.18 1.0 T 6 -147.1045807 -0.684293E-02 0.122E-01 0.08 1.0 T 7 -147.1053985 -0.817776E-03 0.861E-02 0.06 1.0 T 8 -147.1062377 -0.839234E-03 0.467E-02 0.06 1.0 T 9 -147.1065198 -0.282069E-03 0.124E-02 0.07 1.0 T 10 -147.1065239 -0.419112E-05 0.868E-03 0.07 1.2 T 11 -147.1065223 0.168123E-05 0.610E-03 0.07 1.6 T 12 -147.1065264 -0.416113E-05 0.163E-03 0.07 6.1 T 13 -147.1065265 -0.272733E-07 0.140E-03 0.07 7.1 T 14 -147.1065265 -0.276142E-07 0.761E-04 0.07 13.1 T 15 -147.1065265 -0.339266E-07 0.441E-04 0.07 22.7 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.032 sec * total energy : -145.0032665 Eh change 0.3304292E-02 Eh gradient norm : 0.1227209 Eh/α predicted -0.6562894E-02 (-298.62%) displ. norm : 0.3286441 α lambda -0.2400273E-01 maximum displ.: 0.1324535 α in ANC's #36, #37, #168, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -147.1015996 -0.147102E+03 0.323E-01 0.01 0.0 T 2 -147.0780767 0.235228E-01 0.599E-01 0.66 1.0 T 3 -147.1002104 -0.221337E-01 0.298E-01 0.20 1.0 T 4 -147.1103621 -0.101517E-01 0.151E-01 0.06 1.0 T 5 -147.1099544 0.407732E-03 0.141E-01 0.05 1.0 T 6 -147.0998977 0.100567E-01 0.276E-01 0.02 1.0 T 7 -147.1103403 -0.104425E-01 0.130E-01 0.09 1.0 T 8 -147.1125685 -0.222821E-02 0.404E-02 0.07 1.0 T 9 -147.1127577 -0.189220E-03 0.221E-02 0.06 1.0 T 10 -147.1128153 -0.576178E-04 0.108E-02 0.06 1.0 T 11 -147.1128249 -0.960099E-05 0.351E-03 0.06 2.8 T 12 -147.1128255 -0.574699E-06 0.231E-03 0.06 4.3 T 13 -147.1128254 0.830584E-07 0.207E-03 0.06 4.8 T 14 -147.1128258 -0.439587E-06 0.905E-04 0.06 11.1 T 15 -147.1128259 -0.957527E-07 0.259E-04 0.06 38.6 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.032 sec * total energy : -145.0118850 Eh change -0.8618471E-02 Eh gradient norm : 0.0540332 Eh/α predicted -0.1329760E-01 ( 54.29%) displ. norm : 0.1928204 α lambda -0.3768308E-02 maximum displ.: 0.0696777 α in ANC's #44, #37, #32, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -147.1240651 -0.147124E+03 0.120E-01 0.05 0.0 T 2 -147.1216193 0.244581E-02 0.210E-01 0.07 1.0 T 3 -147.1118137 0.980556E-02 0.271E-01 0.02 1.0 T 4 -147.1219078 -0.100941E-01 0.132E-01 0.09 1.0 T 5 -147.1216040 0.303784E-03 0.138E-01 0.03 1.0 T 6 -147.1239658 -0.236174E-02 0.661E-02 0.06 1.0 T 7 -147.1244466 -0.480852E-03 0.265E-02 0.06 1.0 T 8 -147.1244945 -0.478876E-04 0.967E-03 0.06 1.0 T 9 -147.1245041 -0.953710E-05 0.413E-03 0.06 2.4 T 10 -147.1245054 -0.136231E-05 0.155E-03 0.06 6.5 T 11 -147.1245055 -0.947377E-07 0.843E-04 0.06 11.9 T 12 -147.1245055 -0.108259E-07 0.357E-04 0.06 28.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.032 sec * total energy : -145.0145267 Eh change -0.2641697E-02 Eh gradient norm : 0.0348558 Eh/α predicted -0.1954216E-02 ( -26.02%) displ. norm : 0.4769985 α lambda -0.5865466E-02 maximum displ.: 0.1455763 α in ANC's #17, #19, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -147.1455522 -0.147146E+03 0.215E-01 0.14 0.0 T 2 -147.0675103 0.780419E-01 0.717E-01 0.05 1.0 T 3 -147.1448016 -0.772913E-01 0.202E-01 0.03 1.0 T 4 -147.1499248 -0.512320E-02 0.962E-02 0.07 1.0 T 5 -147.1507762 -0.851400E-03 0.738E-02 0.08 1.0 T 6 -147.1505114 0.264818E-03 0.569E-02 0.08 1.0 T 7 -147.1509119 -0.400464E-03 0.215E-02 0.06 1.0 T 8 -147.1509781 -0.662531E-04 0.795E-03 0.07 1.3 T 9 -147.1509773 0.822611E-06 0.413E-03 0.07 2.4 T 10 -147.1509748 0.251762E-05 0.558E-03 0.07 1.8 T 11 -147.1509795 -0.471365E-05 0.129E-03 0.07 7.8 T 12 -147.1509795 0.248185E-07 0.878E-04 0.07 11.4 T 13 -147.1509795 -0.721183E-07 0.326E-04 0.07 30.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.032 sec * total energy : -145.0182527 Eh change -0.3726039E-02 Eh gradient norm : 0.0176745 Eh/α predicted -0.3600021E-02 ( -3.38%) displ. norm : 0.2960045 α lambda -0.1601795E-02 maximum displ.: 0.0918231 α in ANC's #19, #12, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -147.1562997 -0.147156E+03 0.103E-01 0.09 0.0 T 2 -147.0915791 0.647206E-01 0.626E-01 0.00 1.0 T 3 -147.1555635 -0.639844E-01 0.117E-01 0.11 1.0 T 4 -147.1568579 -0.129444E-02 0.623E-02 0.08 1.0 T 5 -147.1564478 0.410155E-03 0.698E-02 0.07 1.0 T 6 -147.1571770 -0.729245E-03 0.238E-02 0.07 1.0 T 7 -147.1572453 -0.683071E-04 0.112E-02 0.07 1.0 T 8 -147.1572597 -0.143419E-04 0.326E-03 0.07 3.1 T 9 -147.1572611 -0.143009E-05 0.106E-03 0.07 9.5 T 10 -147.1572612 -0.525670E-07 0.794E-04 0.07 12.6 T 11 -147.1572612 -0.153155E-07 0.262E-04 0.07 38.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.032 sec * total energy : -145.0193701 Eh change -0.1117441E-02 Eh gradient norm : 0.0151998 Eh/α predicted -0.8710724E-03 ( -22.05%) displ. norm : 0.4454947 α lambda -0.1412818E-02 maximum displ.: 0.1469234 α in ANC's #17, #10, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -147.1542870 -0.147154E+03 0.696E-02 0.08 0.0 T 2 -147.1418757 0.124113E-01 0.277E-01 0.02 1.0 T 3 -147.1527414 -0.108657E-01 0.110E-01 0.11 1.0 T 4 -147.1542486 -0.150725E-02 0.558E-02 0.07 1.0 T 5 -147.1535814 0.667206E-03 0.721E-02 0.07 1.0 T 6 -147.1542911 -0.709695E-03 0.297E-02 0.07 1.0 T 7 -147.1543959 -0.104759E-03 0.126E-02 0.08 1.0 T 8 -147.1544102 -0.143337E-04 0.757E-03 0.08 1.3 T 9 -147.1544183 -0.815293E-05 0.161E-03 0.07 6.2 T 10 -147.1544185 -0.125267E-06 0.906E-04 0.07 11.0 T 11 -147.1544185 0.406308E-08 0.591E-04 0.07 16.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.032 sec * total energy : -145.0201925 Eh change -0.8223398E-03 Eh gradient norm : 0.0106940 Eh/α predicted -0.8466118E-03 ( 2.95%) displ. norm : 0.3275057 α lambda -0.7149164E-03 maximum displ.: 0.1462239 α in ANC's #12, #5, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -147.1520322 -0.147152E+03 0.569E-02 0.07 0.0 T 2 -147.1479147 0.411750E-02 0.170E-01 0.04 1.0 T 3 -147.1507868 -0.287207E-02 0.977E-02 0.10 1.0 T 4 -147.1509839 -0.197071E-03 0.824E-02 0.05 1.0 T 5 -147.1515541 -0.570246E-03 0.623E-02 0.10 1.0 T 6 -147.1520582 -0.504069E-03 0.193E-02 0.08 1.0 T 7 -147.1520875 -0.293300E-04 0.110E-02 0.08 1.0 T 8 -147.1520981 -0.105948E-04 0.458E-03 0.08 2.2 T 9 -147.1521011 -0.299664E-05 0.149E-03 0.07 6.7 T 10 -147.1521012 -0.867045E-07 0.626E-04 0.07 16.0 T 11 -147.1521012 -0.289568E-07 0.214E-04 0.07 46.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.032 sec * total energy : -145.0206355 Eh change -0.4430148E-03 Eh gradient norm : 0.0094106 Eh/α predicted -0.3958023E-03 ( -10.66%) displ. norm : 0.3116852 α lambda -0.4605249E-03 maximum displ.: 0.1488807 α in ANC's #5, #12, #17, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -147.1491332 -0.147149E+03 0.484E-02 0.07 0.0 T 2 -147.1487062 0.427008E-03 0.741E-02 0.08 1.0 T 3 -147.1477538 0.952461E-03 0.910E-02 0.05 1.0 T 4 -147.1487177 -0.963973E-03 0.551E-02 0.09 1.0 T 5 -147.1479499 0.767843E-03 0.883E-02 0.06 1.0 T 6 -147.1491347 -0.118478E-02 0.131E-02 0.08 1.0 T 7 -147.1491518 -0.171038E-04 0.672E-03 0.08 1.5 T 8 -147.1491559 -0.418056E-05 0.269E-03 0.08 3.7 T 9 -147.1491569 -0.998138E-06 0.520E-04 0.07 19.2 T 10 -147.1491569 0.700015E-08 0.604E-04 0.07 16.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.032 sec * total energy : -145.0209768 Eh change -0.3413362E-03 Eh gradient norm : 0.0061256 Eh/α predicted -0.2526321E-03 ( -25.99%) displ. norm : 0.3563442 α lambda -0.4268337E-03 maximum displ.: 0.1919411 α in ANC's #5, #12, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -147.1484033 -0.147148E+03 0.581E-02 0.07 0.0 T 2 -147.1480030 0.400297E-03 0.894E-02 0.09 1.0 T 3 -147.1456823 0.232069E-02 0.128E-01 0.04 1.0 T 4 -147.1482565 -0.257413E-02 0.391E-02 0.09 1.0 T 5 -147.1483862 -0.129780E-03 0.274E-02 0.08 1.0 T 6 -147.1483719 0.143981E-04 0.190E-02 0.07 1.0 T 7 -147.1484266 -0.547822E-04 0.537E-03 0.08 1.9 T 8 -147.1484296 -0.300675E-05 0.206E-03 0.08 4.8 T 9 -147.1484302 -0.516063E-06 0.101E-03 0.08 9.9 T 10 -147.1484302 -0.217995E-07 0.567E-04 0.08 17.6 T 11 -147.1484302 -0.106662E-07 0.255E-04 0.08 39.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.032 sec * total energy : -145.0212827 Eh change -0.3058494E-03 Eh gradient norm : 0.0060127 Eh/α predicted -0.2405183E-03 ( -21.36%) displ. norm : 0.3507172 α lambda -0.3141552E-03 maximum displ.: 0.1981107 α in ANC's #5, #12, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -147.1484740 -0.147148E+03 0.567E-02 0.07 0.0 T 2 -147.1470143 0.145968E-02 0.120E-01 0.11 1.0 T 3 -147.1444346 0.257978E-02 0.156E-01 0.03 1.0 T 4 -147.1484647 -0.403015E-02 0.282E-02 0.08 1.0 T 5 -147.1482109 0.253802E-03 0.486E-02 0.07 1.0 T 6 -147.1483988 -0.187846E-03 0.286E-02 0.07 1.0 T 7 -147.1485191 -0.120320E-03 0.332E-03 0.08 3.0 T 8 -147.1485195 -0.397681E-06 0.185E-03 0.08 5.4 T 9 -147.1485197 -0.267068E-06 0.117E-03 0.08 8.5 T 10 -147.1485198 -0.918531E-07 0.488E-04 0.08 20.5 T 11 -147.1485198 -0.128383E-07 0.228E-04 0.08 43.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.032 sec * total energy : -145.0215258 Eh change -0.2431431E-03 Eh gradient norm : 0.0066114 Eh/α predicted -0.1764016E-03 ( -27.45%) displ. norm : 0.3790029 α lambda -0.3111579E-03 maximum displ.: 0.2231108 α in ANC's #5, #2, #12, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -147.1509181 -0.147151E+03 0.560E-02 0.08 0.0 T 2 -147.1494954 0.142268E-02 0.118E-01 0.05 1.0 T 3 -147.1488433 0.652116E-03 0.115E-01 0.12 1.0 T 4 -147.1508380 -0.199475E-02 0.345E-02 0.07 1.0 T 5 -147.1501353 0.702770E-03 0.707E-02 0.07 1.0 T 6 -147.1509132 -0.777896E-03 0.188E-02 0.08 1.0 T 7 -147.1509409 -0.277463E-04 0.567E-03 0.08 1.8 T 8 -147.1509445 -0.355344E-05 0.186E-03 0.08 5.4 T 9 -147.1509449 -0.390412E-06 0.101E-03 0.08 9.9 T 10 -147.1509448 0.108588E-07 0.539E-04 0.08 18.6 T 11 -147.1509449 -0.284471E-07 0.186E-04 0.08 53.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.032 sec * total energy : -145.0217757 Eh change -0.2499117E-03 Eh gradient norm : 0.0054718 Eh/α predicted -0.1779285E-03 ( -28.80%) displ. norm : 0.3904953 α lambda -0.2874530E-03 maximum displ.: 0.2401501 α in ANC's #5, #2, #8, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -147.1533848 -0.147153E+03 0.544E-02 0.08 0.0 T 2 -147.1485141 0.487064E-02 0.183E-01 0.04 1.0 T 3 -147.1519916 -0.347749E-02 0.101E-01 0.11 1.0 T 4 -147.1534059 -0.141424E-02 0.302E-02 0.07 1.0 T 5 -147.1528717 0.534131E-03 0.603E-02 0.07 1.0 T 6 -147.1533672 -0.495447E-03 0.255E-02 0.07 1.0 T 7 -147.1534452 -0.780288E-04 0.475E-03 0.08 2.1 T 8 -147.1534463 -0.110987E-05 0.217E-03 0.08 4.6 T 9 -147.1534469 -0.608206E-06 0.104E-03 0.08 9.6 T 10 -147.1534469 -0.307772E-07 0.360E-04 0.08 27.8 T 11 -147.1534469 -0.137547E-08 0.186E-04 0.08 53.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.032 sec * total energy : -145.0220025 Eh change -0.2267933E-03 Eh gradient norm : 0.0032688 Eh/α predicted -0.1656454E-03 ( -26.96%) displ. norm : 0.3644331 α lambda -0.2256681E-03 maximum displ.: 0.2331272 α in ANC's #5, #2, #8, ... * RMSD in coord.: 0.3896355 α energy gain -0.5331989E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9815038429992824E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010073 0.010133 0.010285 0.010393 0.010416 0.010561 0.010594 0.010707 0.010829 0.011040 0.011093 Highest eigenvalues 2.136482 2.144770 2.147570 2.231536 2.247336 2.306360 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -147.1553056 -0.147155E+03 0.491E-02 0.08 0.0 T 2 -147.1488353 0.647030E-02 0.201E-01 0.03 1.0 T 3 -147.1545432 -0.570793E-02 0.788E-02 0.10 1.0 T 4 -147.1553600 -0.816756E-03 0.265E-02 0.08 1.0 T 5 -147.1553054 0.545146E-04 0.253E-02 0.08 1.0 T 6 -147.1552800 0.254391E-04 0.232E-02 0.07 1.0 T 7 -147.1553692 -0.891880E-04 0.299E-03 0.08 3.3 T 8 -147.1553694 -0.242594E-06 0.129E-03 0.08 7.7 T 9 -147.1553696 -0.164484E-06 0.814E-04 0.08 12.3 T 10 -147.1553696 -0.153198E-07 0.338E-04 0.08 29.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -145.0221858 Eh change -0.1832348E-03 Eh gradient norm : 0.0033620 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0793569 α lambda -0.9360527E-04 maximum displ.: 0.0353627 α in ANC's #6, #8, #11, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -147.1549043 -0.147155E+03 0.128E-02 0.08 0.0 T 2 -147.1548766 0.276956E-04 0.193E-02 0.07 1.0 T 3 -147.1547870 0.896665E-04 0.272E-02 0.09 1.0 T 4 -147.1548905 -0.103562E-03 0.110E-02 0.07 1.0 T 5 -147.1548730 0.175615E-04 0.143E-02 0.08 1.0 T 6 -147.1549021 -0.291450E-04 0.597E-03 0.08 1.7 T 7 -147.1549061 -0.401046E-05 0.135E-03 0.08 7.4 T 8 -147.1549062 -0.542144E-07 0.286E-04 0.08 35.0 T 9 -147.1549062 -0.111723E-08 0.242E-04 0.08 41.3 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.032 sec * total energy : -145.0222693 Eh change -0.8357816E-04 Eh gradient norm : 0.0018734 Eh/α predicted -0.4761890E-04 ( -43.02%) displ. norm : 0.5126528 α lambda -0.3141931E-03 maximum displ.: 0.2208473 α in ANC's #6, #8, #11, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -147.1517505 -0.147152E+03 0.635E-02 0.08 0.0 T 2 -147.1516728 0.777070E-04 0.685E-02 0.07 1.0 T 3 -147.1514581 0.214708E-03 0.540E-02 0.09 1.0 T 4 -147.1466094 0.484862E-02 0.172E-01 0.03 1.0 T 5 -147.1515593 -0.494986E-02 0.463E-02 0.09 1.0 T 6 -147.1516266 -0.673193E-04 0.305E-02 0.08 1.0 T 7 -147.1517628 -0.136199E-03 0.108E-02 0.08 1.0 T 8 -147.1517763 -0.134331E-04 0.434E-03 0.08 2.3 T 9 -147.1517789 -0.264708E-05 0.169E-03 0.08 5.9 T 10 -147.1517790 -0.111486E-06 0.743E-04 0.08 13.5 T 11 -147.1517791 -0.568209E-07 0.351E-04 0.08 28.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.032 sec * total energy : -145.0224799 Eh change -0.2105812E-03 Eh gradient norm : 0.0067622 Eh/α predicted -0.1754567E-03 ( -16.68%) displ. norm : 0.1559253 α lambda -0.1572669E-03 maximum displ.: 0.0677614 α in ANC's #8, #6, #11, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -147.1522195 -0.147152E+03 0.269E-02 0.08 0.0 T 2 -147.1515790 0.640582E-03 0.640E-02 0.06 1.0 T 3 -147.1517113 -0.132384E-03 0.569E-02 0.10 1.0 T 4 -147.1522279 -0.516541E-03 0.143E-02 0.08 1.0 T 5 -147.1522228 0.511209E-05 0.999E-03 0.08 1.0 T 6 -147.1522139 0.881670E-05 0.107E-02 0.08 1.0 T 7 -147.1522308 -0.168279E-04 0.380E-03 0.08 2.6 T 8 -147.1522320 -0.120791E-05 0.707E-04 0.08 14.1 T 9 -147.1522320 -0.316035E-07 0.420E-04 0.08 23.8 T 10 -147.1522320 -0.528794E-08 0.322E-04 0.08 31.0 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.032 sec * total energy : -145.0225771 Eh change -0.9721567E-04 Eh gradient norm : 0.0054042 Eh/α predicted -0.8057642E-04 ( -17.12%) displ. norm : 0.1886110 α lambda -0.1575914E-03 maximum displ.: 0.0875689 α in ANC's #8, #6, #11, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -147.1536837 -0.147154E+03 0.265E-02 0.08 0.0 T 2 -147.1529652 0.718451E-03 0.691E-02 0.06 1.0 T 3 -147.1531744 -0.209148E-03 0.573E-02 0.10 1.0 T 4 -147.1536233 -0.448946E-03 0.237E-02 0.08 1.0 T 5 -147.1536042 0.190697E-04 0.263E-02 0.08 1.0 T 6 -147.1536951 -0.908858E-04 0.654E-03 0.08 1.5 T 7 -147.1536954 -0.297871E-06 0.179E-03 0.08 5.6 T 8 -147.1536956 -0.213414E-06 0.638E-04 0.08 15.7 T 9 -147.1536957 -0.254076E-07 0.513E-04 0.08 19.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -145.0227077 Eh change -0.1305615E-03 Eh gradient norm : 0.0034987 Eh/α predicted -0.8161347E-04 ( -37.49%) displ. norm : 0.3702359 α lambda -0.2348131E-03 maximum displ.: 0.1699659 α in ANC's #8, #6, #11, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -147.1547522 -0.147155E+03 0.495E-02 0.08 0.0 T 2 -147.1537355 0.101676E-02 0.946E-02 0.05 1.0 T 3 -147.1533113 0.424215E-03 0.948E-02 0.11 1.0 T 4 -147.1545268 -0.121551E-02 0.448E-02 0.07 1.0 T 5 -147.1544583 0.685237E-04 0.488E-02 0.08 1.0 T 6 -147.1547686 -0.310296E-03 0.147E-02 0.08 1.0 T 7 -147.1547719 -0.334357E-05 0.551E-03 0.08 1.8 T 8 -147.1547757 -0.376571E-05 0.170E-03 0.08 5.9 T 9 -147.1547760 -0.332097E-06 0.815E-04 0.08 12.3 T 10 -147.1547760 0.530349E-08 0.566E-04 0.08 17.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.032 sec * total energy : -145.0228872 Eh change -0.1794502E-03 Eh gradient norm : 0.0037403 Eh/α predicted -0.1335332E-03 ( -25.59%) displ. norm : 0.4364292 α lambda -0.1809786E-03 maximum displ.: 0.1977535 α in ANC's #8, #6, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -147.1543751 -0.147154E+03 0.517E-02 0.08 0.0 T 2 -147.1540234 0.351620E-03 0.717E-02 0.06 1.0 T 3 -147.1533307 0.692754E-03 0.805E-02 0.10 1.0 T 4 -147.1539243 -0.593639E-03 0.583E-02 0.07 1.0 T 5 -147.1538468 0.775414E-04 0.610E-02 0.08 1.0 T 6 -147.1543651 -0.518335E-03 0.154E-02 0.08 1.0 T 7 -147.1543779 -0.128119E-04 0.817E-03 0.08 1.2 T 8 -147.1543874 -0.951317E-05 0.238E-03 0.08 4.2 T 9 -147.1543882 -0.780483E-06 0.728E-04 0.08 13.7 T 10 -147.1543882 0.288767E-07 0.727E-04 0.08 13.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.032 sec * total energy : -145.0230315 Eh change -0.1443159E-03 Eh gradient norm : 0.0048057 Eh/α predicted -0.1077313E-03 ( -25.35%) displ. norm : 0.4612893 α lambda -0.1692870E-03 maximum displ.: 0.2068461 α in ANC's #6, #8, #9, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -147.1537563 -0.147154E+03 0.512E-02 0.08 0.0 T 2 -147.1537431 0.132079E-04 0.529E-02 0.08 1.0 T 3 -147.1537125 0.306101E-04 0.322E-02 0.08 1.0 T 4 -147.1510456 0.266689E-02 0.123E-01 0.04 1.0 T 5 -147.1534367 -0.239111E-02 0.468E-02 0.09 1.0 T 6 -147.1537404 -0.303672E-03 0.134E-02 0.08 1.0 T 7 -147.1537597 -0.193044E-04 0.412E-03 0.08 2.4 T 8 -147.1537615 -0.179263E-05 0.158E-03 0.08 6.3 T 9 -147.1537618 -0.294364E-06 0.832E-04 0.08 12.0 T 10 -147.1537618 -0.228519E-07 0.402E-04 0.08 24.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -145.0231690 Eh change -0.1375760E-03 Eh gradient norm : 0.0043238 Eh/α predicted -0.1026658E-03 ( -25.38%) displ. norm : 0.4571918 α lambda -0.1692890E-03 maximum displ.: 0.2094142 α in ANC's #6, #8, #9, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -147.1537806 -0.147154E+03 0.487E-02 0.08 0.0 T 2 -147.1537520 0.285982E-04 0.458E-02 0.08 1.0 T 3 -147.1536172 0.134791E-03 0.425E-02 0.07 1.0 T 4 -147.1526721 0.945128E-03 0.842E-02 0.07 1.0 T 5 -147.1536307 -0.958649E-03 0.311E-02 0.09 1.0 T 6 -147.1537754 -0.144666E-03 0.825E-03 0.08 1.2 T 7 -147.1537819 -0.650168E-05 0.531E-03 0.08 1.9 T 8 -147.1537851 -0.321545E-05 0.178E-03 0.08 5.6 T 9 -147.1537855 -0.411757E-06 0.680E-04 0.08 14.7 T 10 -147.1537855 0.134239E-07 0.633E-04 0.08 15.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -145.0233024 Eh change -0.1333421E-03 Eh gradient norm : 0.0026162 Eh/α predicted -0.1023394E-03 ( -23.25%) displ. norm : 0.3940704 α lambda -0.1312877E-03 maximum displ.: 0.1832258 α in ANC's #6, #2, #8, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -147.1544792 -0.147154E+03 0.407E-02 0.08 0.0 T 2 -147.1543716 0.107570E-03 0.409E-02 0.08 1.0 T 3 -147.1540701 0.301510E-03 0.544E-02 0.07 1.0 T 4 -147.1542955 -0.225396E-03 0.436E-02 0.08 1.0 T 5 -147.1544637 -0.168190E-03 0.126E-02 0.08 1.0 T 6 -147.1544489 0.147927E-04 0.142E-02 0.07 1.0 T 7 -147.1544814 -0.325019E-04 0.537E-03 0.08 1.9 T 8 -147.1544852 -0.386810E-05 0.139E-03 0.08 7.2 T 9 -147.1544854 -0.191152E-06 0.546E-04 0.08 18.3 T 10 -147.1544854 -0.293173E-08 0.509E-04 0.08 19.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -145.0234015 Eh change -0.9911305E-04 Eh gradient norm : 0.0017849 Eh/α predicted -0.7583940E-04 ( -23.48%) displ. norm : 0.4664739 α lambda -0.8462028E-04 maximum displ.: 0.2168423 α in ANC's #6, #2, #9, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -147.1552367 -0.147155E+03 0.471E-02 0.08 0.0 T 2 -147.1544324 0.804260E-03 0.794E-02 0.06 1.0 T 3 -147.1543331 0.993330E-04 0.789E-02 0.10 1.0 T 4 -147.1542920 0.410995E-04 0.792E-02 0.06 1.0 T 5 -147.1548395 -0.547473E-03 0.546E-02 0.08 1.0 T 6 -147.1552208 -0.381323E-03 0.152E-02 0.08 1.0 T 7 -147.1552421 -0.213136E-04 0.844E-03 0.08 1.2 T 8 -147.1552509 -0.884033E-05 0.335E-03 0.08 3.0 T 9 -147.1552526 -0.166362E-05 0.614E-04 0.08 16.3 T 10 -147.1552526 0.332845E-07 0.720E-04 0.08 13.9 T 11 -147.1552526 -0.577824E-07 0.150E-04 0.08 66.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.032 sec * total energy : -145.0234888 Eh change -0.8734297E-04 Eh gradient norm : 0.0027083 Eh/α predicted -0.4640450E-04 ( -46.87%) displ. norm : 0.1667150 α lambda -0.4921501E-04 maximum displ.: 0.0824720 α in ANC's #2, #6, #12, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -147.1556708 -0.147156E+03 0.180E-02 0.08 0.0 T 2 -147.1551963 0.474440E-03 0.562E-02 0.07 1.0 T 3 -147.1555631 -0.366796E-03 0.284E-02 0.09 1.0 T 4 -147.1556517 -0.885417E-04 0.153E-02 0.08 1.0 T 5 -147.1555699 0.818032E-04 0.258E-02 0.08 1.0 T 6 -147.1556773 -0.107393E-03 0.204E-03 0.08 4.9 T 7 -147.1556775 -0.190786E-06 0.111E-03 0.08 9.0 T 8 -147.1556775 -0.531274E-07 0.478E-04 0.08 20.9 T 9 -147.1556775 -0.240136E-07 0.186E-04 0.08 53.8 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.032 sec * total energy : -145.0235316 Eh change -0.4272996E-04 Eh gradient norm : 0.0020671 Eh/α predicted -0.2529216E-04 ( -40.81%) displ. norm : 0.2552645 α lambda -0.7791914E-04 maximum displ.: 0.1285947 α in ANC's #2, #12, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -147.1559929 -0.147156E+03 0.293E-02 0.08 0.0 T 2 -147.1540580 0.193488E-02 0.111E-01 0.05 1.0 T 3 -147.1557626 -0.170463E-02 0.433E-02 0.09 1.0 T 4 -147.1559942 -0.231595E-03 0.185E-02 0.08 1.0 T 5 -147.1557602 0.234001E-03 0.395E-02 0.08 1.0 T 6 -147.1560136 -0.253417E-03 0.584E-03 0.08 1.7 T 7 -147.1560158 -0.214276E-05 0.209E-03 0.08 4.8 T 8 -147.1560160 -0.209475E-06 0.891E-04 0.08 11.2 T 9 -147.1560161 -0.813678E-07 0.488E-04 0.08 20.5 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.032 sec * total energy : -145.0235869 Eh change -0.5534576E-04 Eh gradient norm : 0.0010571 Eh/α predicted -0.4150307E-04 ( -25.01%) displ. norm : 0.2599150 α lambda -0.2851335E-04 maximum displ.: 0.1393989 α in ANC's #2, #6, #12, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -147.1552856 -0.147155E+03 0.310E-02 0.08 0.0 T 2 -147.1543939 0.891684E-03 0.813E-02 0.06 1.0 T 3 -147.1547872 -0.393242E-03 0.587E-02 0.10 1.0 T 4 -147.1552424 -0.455271E-03 0.234E-02 0.07 1.0 T 5 -147.1550364 0.206083E-03 0.404E-02 0.08 1.0 T 6 -147.1552961 -0.259792E-03 0.829E-03 0.08 1.2 T 7 -147.1552991 -0.299816E-05 0.253E-03 0.08 4.0 T 8 -147.1552997 -0.554005E-06 0.105E-03 0.08 9.5 T 9 -147.1552998 -0.123352E-06 0.595E-04 0.08 16.8 T 10 -147.1552998 0.343653E-08 0.300E-04 0.08 33.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -145.0236094 Eh change -0.2252658E-04 Eh gradient norm : 0.0012574 Eh/α predicted -0.1468802E-04 ( -34.80%) displ. norm : 0.0477274 α lambda -0.8645075E-05 maximum displ.: 0.0276594 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -147.1555704 -0.147156E+03 0.804E-03 0.08 0.0 T 2 -147.1555332 0.371218E-04 0.172E-02 0.09 1.0 T 3 -147.1555136 0.196255E-04 0.189E-02 0.07 1.0 T 4 -147.1555696 -0.559510E-04 0.493E-03 0.08 2.0 T 5 -147.1555546 0.149113E-04 0.104E-02 0.08 1.0 T 6 -147.1555704 -0.157357E-04 0.285E-03 0.08 3.5 T 7 -147.1555712 -0.817605E-06 0.442E-04 0.08 22.6 T 8 -147.1555712 -0.288932E-08 0.195E-04 0.08 51.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.032 sec * total energy : -145.0236208 Eh change -0.1134217E-04 Eh gradient norm : 0.0008204 Eh/α predicted -0.4331517E-05 ( -61.81%) displ. norm : 0.1613166 α lambda -0.2952173E-04 maximum displ.: 0.0749893 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -147.1550422 -0.147155E+03 0.277E-02 0.08 0.0 T 2 -147.1537928 0.124937E-02 0.893E-02 0.11 1.0 T 3 -147.1548745 -0.108173E-02 0.383E-02 0.07 1.0 T 4 -147.1549847 -0.110216E-03 0.262E-02 0.08 1.0 T 5 -147.1549667 0.180796E-04 0.281E-02 0.08 1.0 T 6 -147.1550720 -0.105374E-03 0.584E-03 0.08 1.7 T 7 -147.1550741 -0.205634E-05 0.221E-03 0.08 4.5 T 8 -147.1550746 -0.480672E-06 0.628E-04 0.08 15.9 T 9 -147.1550746 -0.225996E-07 0.498E-04 0.08 20.1 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -145.0236506 Eh change -0.2976120E-04 Eh gradient norm : 0.0013581 Eh/α predicted -0.1493343E-04 ( -49.82%) displ. norm : 0.1674621 α lambda -0.1864356E-04 maximum displ.: 0.0867130 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -147.1549785 -0.147155E+03 0.228E-02 0.08 0.0 T 2 -147.1547649 0.213619E-03 0.391E-02 0.09 1.0 T 3 -147.1545629 0.201977E-03 0.511E-02 0.06 1.0 T 4 -147.1549552 -0.392227E-03 0.202E-02 0.08 1.0 T 5 -147.1548619 0.932735E-04 0.272E-02 0.08 1.0 T 6 -147.1549817 -0.119799E-03 0.288E-03 0.08 3.5 T 7 -147.1549825 -0.859054E-06 0.157E-03 0.08 6.4 T 8 -147.1549827 -0.192238E-06 0.654E-04 0.08 15.3 T 9 -147.1549828 -0.546097E-07 0.249E-04 0.08 40.2 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -145.0236722 Eh change -0.2165533E-04 Eh gradient norm : 0.0016033 Eh/α predicted -0.9439554E-05 ( -56.41%) displ. norm : 0.1970222 α lambda -0.2088893E-04 maximum displ.: 0.1079486 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -147.1554205 -0.147155E+03 0.254E-02 0.08 0.0 T 2 -147.1551660 0.254499E-03 0.427E-02 0.09 1.0 T 3 -147.1549321 0.233950E-03 0.552E-02 0.06 1.0 T 4 -147.1553422 -0.410109E-03 0.290E-02 0.08 1.0 T 5 -147.1552543 0.879087E-04 0.333E-02 0.08 1.0 T 6 -147.1554236 -0.169378E-03 0.448E-03 0.08 2.2 T 7 -147.1554253 -0.162262E-05 0.256E-03 0.08 3.9 T 8 -147.1554262 -0.919767E-06 0.623E-04 0.08 16.1 T 9 -147.1554262 -0.464626E-07 0.249E-04 0.08 40.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.032 sec * total energy : -145.0236991 Eh change -0.2685189E-04 Eh gradient norm : 0.0013111 Eh/α predicted -0.1062724E-04 ( -60.42%) displ. norm : 0.2857887 α lambda -0.3197980E-04 maximum displ.: 0.1682723 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -147.1549532 -0.147155E+03 0.369E-02 0.08 0.0 T 2 -147.1549019 0.512879E-04 0.345E-02 0.09 1.0 T 3 -147.1541193 0.782600E-03 0.719E-02 0.06 1.0 T 4 -147.1544582 -0.338931E-03 0.604E-02 0.10 1.0 T 5 -147.1545390 -0.807494E-04 0.514E-02 0.07 1.0 T 6 -147.1549472 -0.408169E-03 0.889E-03 0.08 1.1 T 7 -147.1549528 -0.567224E-05 0.463E-03 0.08 2.2 T 8 -147.1549560 -0.313122E-05 0.137E-03 0.08 7.3 T 9 -147.1549562 -0.260288E-06 0.485E-04 0.08 20.6 T 10 -147.1549562 -0.142105E-07 0.299E-04 0.08 33.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.032 sec * total energy : -145.0237382 Eh change -0.3913012E-04 Eh gradient norm : 0.0008083 Eh/α predicted -0.1657250E-04 ( -57.65%) displ. norm : 0.3432360 α lambda -0.3333960E-04 maximum displ.: 0.2081097 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -147.1554100 -0.147155E+03 0.426E-02 0.08 0.0 T 2 -147.1553376 0.723694E-04 0.412E-02 0.08 1.0 T 3 -147.1550008 0.336821E-03 0.561E-02 0.09 1.0 T 4 -147.1541974 0.803420E-03 0.903E-02 0.06 1.0 T 5 -147.1549776 -0.780152E-03 0.507E-02 0.09 1.0 T 6 -147.1553980 -0.420401E-03 0.110E-02 0.08 1.0 T 7 -147.1554080 -0.100097E-04 0.639E-03 0.08 1.6 T 8 -147.1554136 -0.561077E-05 0.188E-03 0.08 5.3 T 9 -147.1554141 -0.496162E-06 0.417E-04 0.08 24.0 T 10 -147.1554141 0.321555E-08 0.400E-04 0.08 25.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -145.0237773 Eh change -0.3915621E-04 Eh gradient norm : 0.0010544 Eh/α predicted -0.1754551E-04 ( -55.19%) displ. norm : 0.3293876 α lambda -0.2617517E-04 maximum displ.: 0.2053774 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -147.1551314 -0.147155E+03 0.399E-02 0.08 0.0 T 2 -147.1550910 0.403634E-04 0.361E-02 0.08 1.0 T 3 -147.1548444 0.246585E-03 0.469E-02 0.07 1.0 T 4 -147.1546590 0.185473E-03 0.571E-02 0.08 1.0 T 5 -147.1549498 -0.290850E-03 0.338E-02 0.07 1.0 T 6 -147.1551240 -0.174196E-03 0.865E-03 0.08 1.2 T 7 -147.1551324 -0.835209E-05 0.371E-03 0.08 2.7 T 8 -147.1551341 -0.176758E-05 0.126E-03 0.08 8.0 T 9 -147.1551343 -0.197055E-06 0.543E-04 0.08 18.4 T 10 -147.1551343 -0.201229E-08 0.403E-04 0.08 24.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.032 sec * total energy : -145.0238106 Eh change -0.3327159E-04 Eh gradient norm : 0.0011532 Eh/α predicted -0.1372033E-04 ( -58.76%) displ. norm : 0.3523924 α lambda -0.2764058E-04 maximum displ.: 0.2224400 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -147.1552222 -0.147155E+03 0.409E-02 0.08 0.0 T 2 -147.1551175 0.104761E-03 0.412E-02 0.08 1.0 T 3 -147.1544889 0.628582E-03 0.675E-02 0.06 1.0 T 4 -147.1546154 -0.126492E-03 0.653E-02 0.10 1.0 T 5 -147.1542382 0.377136E-03 0.801E-02 0.06 1.0 T 6 -147.1552128 -0.974599E-03 0.100E-02 0.08 1.0 T 7 -147.1552222 -0.934723E-05 0.586E-03 0.08 1.7 T 8 -147.1552265 -0.435490E-05 0.230E-03 0.08 4.4 T 9 -147.1552273 -0.761961E-06 0.472E-04 0.08 21.2 T 10 -147.1552273 -0.778880E-08 0.350E-04 0.08 28.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -145.0238462 Eh change -0.3555440E-04 Eh gradient norm : 0.0010083 Eh/α predicted -0.1458807E-04 ( -58.97%) displ. norm : 0.3723924 α lambda -0.2728979E-04 maximum displ.: 0.2378126 α in ANC's #2, #3, #5, ... * RMSD in coord.: 0.4938657 α energy gain -0.1843637E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9936873373858860E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010083 0.010152 0.010305 0.010394 0.010412 0.010568 0.010620 0.010729 0.010933 0.011049 0.011164 Highest eigenvalues 2.134439 2.142680 2.145976 2.233965 2.245027 2.302141 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -147.1551327 -0.147155E+03 0.427E-02 0.08 0.0 T 2 -147.1549220 0.210751E-03 0.491E-02 0.09 1.0 T 3 -147.1535274 0.139457E-02 0.977E-02 0.05 1.0 T 4 -147.1547118 -0.118435E-02 0.575E-02 0.10 1.0 T 5 -147.1541859 0.525822E-03 0.786E-02 0.06 1.0 T 6 -147.1551234 -0.937502E-03 0.111E-02 0.08 1.0 T 7 -147.1551336 -0.101832E-04 0.684E-03 0.08 1.5 T 8 -147.1551399 -0.627755E-05 0.254E-03 0.08 3.9 T 9 -147.1551409 -0.961611E-06 0.472E-04 0.08 21.2 T 10 -147.1551409 0.144354E-08 0.443E-04 0.08 22.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.032 sec * total energy : -145.0238798 Eh change -0.3365486E-04 Eh gradient norm : 0.0007732 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0327309 α lambda -0.7556460E-05 maximum displ.: 0.0138304 α in ANC's #2, #17, #4, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -147.1556731 -0.147156E+03 0.633E-03 0.08 0.0 T 2 -147.1556175 0.556762E-04 0.193E-02 0.09 1.0 T 3 -147.1556643 -0.468126E-04 0.850E-03 0.08 1.2 T 4 -147.1556731 -0.886665E-05 0.451E-03 0.08 2.2 T 5 -147.1556731 0.180892E-07 0.251E-03 0.08 4.0 T 6 -147.1556738 -0.709536E-06 0.123E-03 0.08 8.1 T 7 -147.1556741 -0.242749E-06 0.340E-04 0.08 29.4 T 8 -147.1556741 -0.401008E-08 0.174E-04 0.08 57.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.032 sec * total energy : -145.0238886 Eh change -0.8785412E-05 Eh gradient norm : 0.0004878 Eh/α predicted -0.3785786E-05 ( -56.91%) displ. norm : 0.1171552 α lambda -0.1882655E-04 maximum displ.: 0.0490740 α in ANC's #2, #4, #17, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -147.1563599 -0.147156E+03 0.204E-02 0.08 0.0 T 2 -147.1561519 0.208022E-03 0.409E-02 0.09 1.0 T 3 -147.1560316 0.120252E-03 0.456E-02 0.07 1.0 T 4 -147.1563478 -0.316216E-03 0.150E-02 0.08 1.0 T 5 -147.1563446 0.324731E-05 0.110E-02 0.08 1.0 T 6 -147.1563622 -0.176175E-04 0.412E-03 0.08 2.4 T 7 -147.1563642 -0.202386E-05 0.149E-03 0.08 6.7 T 8 -147.1563643 -0.652799E-07 0.650E-04 0.08 15.4 T 9 -147.1563643 -0.337535E-07 0.402E-04 0.08 24.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -145.0239065 Eh change -0.1788134E-04 Eh gradient norm : 0.0011862 Eh/α predicted -0.9476897E-05 ( -47.00%) displ. norm : 0.1298846 α lambda -0.1527192E-04 maximum displ.: 0.0589454 α in ANC's #2, #4, #17, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -147.1557313 -0.147156E+03 0.199E-02 0.08 0.0 T 2 -147.1554712 0.260029E-03 0.435E-02 0.09 1.0 T 3 -147.1555414 -0.701643E-04 0.360E-02 0.07 1.0 T 4 -147.1556651 -0.123700E-03 0.240E-02 0.08 1.0 T 5 -147.1556441 0.210060E-04 0.249E-02 0.07 1.0 T 6 -147.1557354 -0.913179E-04 0.335E-03 0.08 3.0 T 7 -147.1557369 -0.145172E-05 0.152E-03 0.08 6.6 T 8 -147.1557370 -0.176325E-06 0.645E-04 0.08 15.5 T 9 -147.1557371 -0.285631E-07 0.298E-04 0.08 33.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -145.0239141 Eh change -0.7590930E-05 Eh gradient norm : 0.0015672 Eh/α predicted -0.7696016E-05 ( 1.38%) displ. norm : 0.0779259 α lambda -0.1379574E-04 maximum displ.: 0.0385152 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -147.1550804 -0.147155E+03 0.132E-02 0.08 0.0 T 2 -147.1550457 0.347117E-04 0.180E-02 0.07 1.0 T 3 -147.1549684 0.773325E-04 0.262E-02 0.09 1.0 T 4 -147.1550365 -0.681373E-04 0.184E-02 0.08 1.0 T 5 -147.1550415 -0.505450E-05 0.166E-02 0.08 1.0 T 6 -147.1550810 -0.394231E-04 0.345E-03 0.08 2.9 T 7 -147.1550818 -0.850739E-06 0.140E-03 0.08 7.2 T 8 -147.1550819 -0.779465E-07 0.296E-04 0.08 33.8 T 9 -147.1550819 -0.694308E-08 0.185E-04 0.08 53.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -145.0239279 Eh change -0.1384290E-04 Eh gradient norm : 0.0008199 Eh/α predicted -0.6916878E-05 ( -50.03%) displ. norm : 0.1044371 α lambda -0.1427477E-04 maximum displ.: 0.0534970 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -147.1552026 -0.147155E+03 0.159E-02 0.08 0.0 T 2 -147.1551163 0.862760E-04 0.253E-02 0.07 1.0 T 3 -147.1550869 0.294102E-04 0.273E-02 0.09 1.0 T 4 -147.1550631 0.238126E-04 0.317E-02 0.07 1.0 T 5 -147.1551697 -0.106627E-03 0.171E-02 0.08 1.0 T 6 -147.1552036 -0.338675E-04 0.450E-03 0.08 2.2 T 7 -147.1552049 -0.133913E-05 0.145E-03 0.08 6.9 T 8 -147.1552051 -0.210180E-06 0.360E-04 0.08 27.8 T 9 -147.1552051 -0.117729E-07 0.199E-04 0.08 50.2 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -145.0239446 Eh change -0.1669012E-04 Eh gradient norm : 0.0009462 Eh/α predicted -0.7174315E-05 ( -57.01%) displ. norm : 0.2084287 α lambda -0.2137385E-04 maximum displ.: 0.1077546 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -147.1551281 -0.147155E+03 0.293E-02 0.08 0.0 T 2 -147.1548587 0.269459E-03 0.445E-02 0.07 1.0 T 3 -147.1548134 0.452763E-04 0.454E-02 0.09 1.0 T 4 -147.1542495 0.563875E-03 0.770E-02 0.06 1.0 T 5 -147.1550569 -0.807393E-03 0.281E-02 0.08 1.0 T 6 -147.1551270 -0.700626E-04 0.836E-03 0.08 1.2 T 7 -147.1551335 -0.657161E-05 0.390E-03 0.08 2.6 T 8 -147.1551357 -0.211657E-05 0.111E-03 0.08 9.0 T 9 -147.1551358 -0.163763E-06 0.353E-04 0.08 28.3 T 10 -147.1551358 0.350468E-08 0.240E-04 0.08 41.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.032 sec * total energy : -145.0239690 Eh change -0.2436915E-04 Eh gradient norm : 0.0012371 Eh/α predicted -0.1090665E-04 ( -55.24%) displ. norm : 0.2510346 α lambda -0.1914680E-04 maximum displ.: 0.1331747 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -147.1549378 -0.147155E+03 0.331E-02 0.08 0.0 T 2 -147.1548045 0.133326E-03 0.362E-02 0.08 1.0 T 3 -147.1543386 0.465901E-03 0.634E-02 0.07 1.0 T 4 -147.1544685 -0.129894E-03 0.596E-02 0.10 1.0 T 5 -147.1547681 -0.299598E-03 0.341E-02 0.07 1.0 T 6 -147.1549315 -0.163395E-03 0.937E-03 0.08 1.1 T 7 -147.1549417 -0.101976E-04 0.407E-03 0.08 2.5 T 8 -147.1549437 -0.199970E-05 0.158E-03 0.08 6.3 T 9 -147.1549440 -0.334533E-06 0.328E-04 0.08 30.5 T 10 -147.1549440 -0.750953E-08 0.240E-04 0.08 41.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.032 sec * total energy : -145.0239905 Eh change -0.2153293E-04 Eh gradient norm : 0.0010372 Eh/α predicted -0.9846130E-05 ( -54.27%) displ. norm : 0.2039923 α lambda -0.1350676E-04 maximum displ.: 0.1130251 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -147.1554628 -0.147155E+03 0.249E-02 0.08 0.0 T 2 -147.1553497 0.113105E-03 0.313E-02 0.08 1.0 T 3 -147.1549637 0.385938E-03 0.573E-02 0.07 1.0 T 4 -147.1551653 -0.201567E-03 0.451E-02 0.09 1.0 T 5 -147.1554154 -0.250108E-03 0.192E-02 0.07 1.0 T 6 -147.1554630 -0.476239E-04 0.477E-03 0.08 2.1 T 7 -147.1554656 -0.258896E-05 0.231E-03 0.08 4.3 T 8 -147.1554663 -0.628271E-06 0.100E-03 0.08 10.0 T 9 -147.1554664 -0.116431E-06 0.259E-04 0.08 38.5 T 10 -147.1554664 -0.308842E-08 0.190E-04 0.08 52.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.032 sec * total energy : -145.0240058 Eh change -0.1524188E-04 Eh gradient norm : 0.0006096 Eh/α predicted -0.6880913E-05 ( -54.86%) displ. norm : 0.1441256 α lambda -0.1064679E-04 maximum displ.: 0.0852238 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -147.1558687 -0.147156E+03 0.168E-02 0.08 0.0 T 2 -147.1557204 0.148251E-03 0.324E-02 0.09 1.0 T 3 -147.1557392 -0.188217E-04 0.296E-02 0.07 1.0 T 4 -147.1558407 -0.101442E-03 0.179E-02 0.08 1.0 T 5 -147.1558202 0.205289E-04 0.177E-02 0.08 1.0 T 6 -147.1558710 -0.508231E-04 0.234E-03 0.08 4.3 T 7 -147.1558714 -0.447180E-06 0.114E-03 0.08 8.8 T 8 -147.1558715 -0.875992E-07 0.412E-04 0.08 24.3 T 9 -147.1558715 -0.193940E-07 0.174E-04 0.08 57.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -145.0240185 Eh change -0.1273945E-04 Eh gradient norm : 0.0005790 Eh/α predicted -0.5374833E-05 ( -57.81%) displ. norm : 0.1430530 α lambda -0.1218997E-04 maximum displ.: 0.0877222 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -147.1560936 -0.147156E+03 0.163E-02 0.08 0.0 T 2 -147.1559643 0.129326E-03 0.307E-02 0.09 1.0 T 3 -147.1559363 0.280210E-04 0.321E-02 0.07 1.0 T 4 -147.1560873 -0.151023E-03 0.138E-02 0.08 1.0 T 5 -147.1560931 -0.583092E-05 0.615E-03 0.08 1.6 T 6 -147.1560920 0.110103E-05 0.501E-03 0.08 2.0 T 7 -147.1560960 -0.401516E-05 0.117E-03 0.08 8.6 T 8 -147.1560962 -0.127481E-06 0.318E-04 0.08 31.5 T 9 -147.1560962 -0.858745E-08 0.207E-04 0.08 48.3 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -145.0240326 Eh change -0.1415098E-04 Eh gradient norm : 0.0007729 Eh/α predicted -0.6150605E-05 ( -56.54%) displ. norm : 0.1424384 α lambda -0.1157016E-04 maximum displ.: 0.0878406 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -147.1560649 -0.147156E+03 0.147E-02 0.08 0.0 T 2 -147.1560183 0.465736E-04 0.200E-02 0.08 1.0 T 3 -147.1558542 0.164139E-03 0.361E-02 0.07 1.0 T 4 -147.1560470 -0.192781E-03 0.154E-02 0.08 1.0 T 5 -147.1560292 0.177956E-04 0.155E-02 0.08 1.0 T 6 -147.1560641 -0.349180E-04 0.412E-03 0.08 2.4 T 7 -147.1560660 -0.193517E-05 0.981E-04 0.08 10.2 T 8 -147.1560661 -0.614974E-07 0.277E-04 0.08 36.1 T 9 -147.1560661 -0.512293E-08 0.218E-04 0.08 45.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -145.0240461 Eh change -0.1348233E-04 Eh gradient norm : 0.0007422 Eh/α predicted -0.5838125E-05 ( -56.70%) displ. norm : 0.1267754 α lambda -0.9360817E-05 maximum displ.: 0.0785823 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -147.1558067 -0.147156E+03 0.121E-02 0.08 0.0 T 2 -147.1558061 0.556203E-06 0.862E-03 0.08 1.2 T 3 -147.1557849 0.212843E-04 0.152E-02 0.08 1.0 T 4 -147.1556992 0.856900E-04 0.265E-02 0.07 1.0 T 5 -147.1557983 -0.990943E-04 0.722E-03 0.08 1.4 T 6 -147.1558056 -0.733912E-05 0.279E-03 0.08 3.6 T 7 -147.1558069 -0.128572E-05 0.546E-04 0.08 18.3 T 8 -147.1558069 -0.535911E-08 0.198E-04 0.08 50.6 T 9 -147.1558069 0.159474E-08 0.174E-04 0.08 57.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -145.0240573 Eh change -0.1117634E-04 Eh gradient norm : 0.0004966 Eh/α predicted -0.4714313E-05 ( -57.82%) displ. norm : 0.1096884 α lambda -0.7684314E-05 maximum displ.: 0.0689726 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -147.1556325 -0.147156E+03 0.102E-02 0.08 0.0 T 2 -147.1556072 0.252938E-04 0.142E-02 0.08 1.0 T 3 -147.1555556 0.516766E-04 0.221E-02 0.09 1.0 T 4 -147.1556302 -0.746082E-04 0.867E-03 0.08 1.2 T 5 -147.1556322 -0.198780E-05 0.247E-03 0.08 4.0 T 6 -147.1556325 -0.328850E-06 0.183E-03 0.08 5.5 T 7 -147.1556330 -0.510278E-06 0.635E-04 0.08 15.7 T 8 -147.1556330 -0.237161E-07 0.155E-04 0.08 64.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.032 sec * total energy : -145.0240666 Eh change -0.9281129E-05 Eh gradient norm : 0.0003742 Eh/α predicted -0.3865714E-05 ( -58.35%) displ. norm : 0.1029220 α lambda -0.6787683E-05 maximum displ.: 0.0656757 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -147.1555492 -0.147156E+03 0.960E-03 0.08 0.0 T 2 -147.1554589 0.902189E-04 0.242E-02 0.07 1.0 T 3 -147.1555314 -0.724972E-04 0.118E-02 0.08 1.0 T 4 -147.1555466 -0.152036E-04 0.923E-03 0.08 1.1 T 5 -147.1555471 -0.458317E-06 0.469E-03 0.08 2.1 T 6 -147.1555496 -0.249175E-05 0.251E-03 0.08 4.0 T 7 -147.1555505 -0.936046E-06 0.452E-04 0.08 22.1 T 8 -147.1555505 -0.946955E-08 0.163E-04 0.08 61.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.032 sec * total energy : -145.0240748 Eh change -0.8193504E-05 Eh gradient norm : 0.0004182 Eh/α predicted -0.3412562E-05 ( -58.35%) displ. norm : 0.1075810 α lambda -0.6486777E-05 maximum displ.: 0.0693252 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -147.1555306 -0.147156E+03 0.988E-03 0.08 0.0 T 2 -147.1554814 0.492150E-04 0.187E-02 0.07 1.0 T 3 -147.1554892 -0.782426E-05 0.167E-02 0.08 1.0 T 4 -147.1555279 -0.386693E-04 0.978E-03 0.08 1.0 T 5 -147.1555294 -0.154437E-05 0.375E-03 0.08 2.7 T 6 -147.1555305 -0.102594E-05 0.246E-03 0.08 4.1 T 7 -147.1555314 -0.976545E-06 0.475E-04 0.08 21.0 T 8 -147.1555314 -0.563821E-08 0.168E-04 0.08 59.5 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.032 sec * total energy : -145.0240827 Eh change -0.7953154E-05 Eh gradient norm : 0.0004860 Eh/α predicted -0.3261393E-05 ( -58.99%) displ. norm : 0.1215722 α lambda -0.6717968E-05 maximum displ.: 0.0785972 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -147.1556449 -0.147156E+03 0.113E-02 0.08 0.0 T 2 -147.1556173 0.275490E-04 0.158E-02 0.08 1.0 T 3 -147.1555525 0.648467E-04 0.243E-02 0.09 1.0 T 4 -147.1556352 -0.827668E-04 0.119E-02 0.08 1.0 T 5 -147.1556368 -0.156786E-05 0.720E-03 0.08 1.4 T 6 -147.1556452 -0.838275E-05 0.141E-03 0.08 7.1 T 7 -147.1556454 -0.214181E-06 0.579E-04 0.08 17.3 T 8 -147.1556454 -0.105838E-07 0.210E-04 0.08 47.5 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.033 sec * total energy : -145.0240912 Eh change -0.8498256E-05 Eh gradient norm : 0.0004450 Eh/α predicted -0.3384271E-05 ( -60.18%) displ. norm : 0.1559395 α lambda -0.7936785E-05 maximum displ.: 0.1006874 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -147.1557712 -0.147156E+03 0.152E-02 0.08 0.0 T 2 -147.1557591 0.120865E-04 0.153E-02 0.08 1.0 T 3 -147.1556293 0.129779E-03 0.304E-02 0.09 1.0 T 4 -147.1557036 -0.742997E-04 0.229E-02 0.07 1.0 T 5 -147.1557491 -0.455251E-04 0.114E-02 0.08 1.0 T 6 -147.1557714 -0.222991E-04 0.133E-03 0.08 7.5 T 7 -147.1557716 -0.152063E-06 0.688E-04 0.08 14.5 T 8 -147.1557716 -0.269493E-07 0.320E-04 0.08 31.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.032 sec * total energy : -145.0241013 Eh change -0.1010240E-04 Eh gradient norm : 0.0003658 Eh/α predicted -0.4013998E-05 ( -60.27%) displ. norm : 0.2044494 α lambda -0.9246875E-05 maximum displ.: 0.1320944 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -147.1559015 -0.147156E+03 0.208E-02 0.08 0.0 T 2 -147.1558990 0.259048E-05 0.170E-02 0.08 1.0 T 3 -147.1558690 0.299891E-04 0.196E-02 0.08 1.0 T 4 -147.1555355 0.333430E-03 0.487E-02 0.07 1.0 T 5 -147.1558624 -0.326844E-03 0.153E-02 0.08 1.0 T 6 -147.1559013 -0.389049E-04 0.241E-03 0.08 4.1 T 7 -147.1559020 -0.744856E-06 0.973E-04 0.08 10.3 T 8 -147.1559021 -0.664915E-07 0.368E-04 0.08 27.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.032 sec * total energy : -145.0241130 Eh change -0.1163374E-04 Eh gradient norm : 0.0003513 Eh/α predicted -0.4713455E-05 ( -59.48%) displ. norm : 0.2431297 α lambda -0.9721588E-05 maximum displ.: 0.1573415 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -147.1559728 -0.147156E+03 0.254E-02 0.08 0.0 T 2 -147.1559703 0.252838E-05 0.204E-02 0.08 1.0 T 3 -147.1559418 0.285008E-04 0.220E-02 0.08 1.0 T 4 -147.1555781 0.363611E-03 0.500E-02 0.07 1.0 T 5 -147.1559396 -0.361455E-03 0.143E-02 0.08 1.0 T 6 -147.1559725 -0.328503E-04 0.271E-03 0.08 3.7 T 7 -147.1559734 -0.985642E-06 0.106E-03 0.08 9.4 T 8 -147.1559735 -0.696995E-07 0.399E-04 0.08 25.0 T 9 -147.1559735 -0.110041E-07 0.210E-04 0.08 47.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -145.0241246 Eh change -0.1164808E-04 Eh gradient norm : 0.0004309 Eh/α predicted -0.4990911E-05 ( -57.15%) displ. norm : 0.2188109 α lambda -0.7747351E-05 maximum displ.: 0.1422237 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -147.1560819 -0.147156E+03 0.228E-02 0.08 0.0 T 2 -147.1560711 0.107740E-04 0.189E-02 0.08 1.0 T 3 -147.1557468 0.324347E-03 0.478E-02 0.07 1.0 T 4 -147.1559344 -0.187563E-03 0.339E-02 0.09 1.0 T 5 -147.1560681 -0.133705E-03 0.939E-03 0.08 1.1 T 6 -147.1560818 -0.137813E-04 0.236E-03 0.08 4.2 T 7 -147.1560825 -0.616282E-06 0.114E-03 0.08 8.8 T 8 -147.1560826 -0.122608E-06 0.406E-04 0.08 24.6 T 9 -147.1560826 -0.102787E-07 0.226E-04 0.08 44.3 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.032 sec * total energy : -145.0241338 Eh change -0.9183066E-05 Eh gradient norm : 0.0004312 Eh/α predicted -0.3957158E-05 ( -56.91%) displ. norm : 0.1980831 α lambda -0.6972969E-05 maximum displ.: 0.1287799 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -147.1561606 -0.147156E+03 0.208E-02 0.08 0.0 T 2 -147.1561589 0.163946E-05 0.159E-02 0.08 1.0 T 3 -147.1561172 0.416839E-04 0.232E-02 0.08 1.0 T 4 -147.1558711 0.246084E-03 0.436E-02 0.09 1.0 T 5 -147.1561226 -0.251475E-03 0.149E-02 0.07 1.0 T 6 -147.1561608 -0.381560E-04 0.164E-03 0.08 6.1 T 7 -147.1561609 -0.164118E-06 0.103E-03 0.08 9.7 T 8 -147.1561610 -0.762509E-07 0.330E-04 0.08 30.3 T 9 -147.1561610 -0.105837E-08 0.254E-04 0.08 39.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -145.0241422 Eh change -0.8376901E-05 Eh gradient norm : 0.0004071 Eh/α predicted -0.3551595E-05 ( -57.60%) displ. norm : 0.1842768 α lambda -0.6621015E-05 maximum displ.: 0.1188909 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -147.1561486 -0.147156E+03 0.197E-02 0.08 0.0 T 2 -147.1561377 0.108141E-04 0.160E-02 0.08 1.0 T 3 -147.1559827 0.155052E-03 0.339E-02 0.08 1.0 T 4 -147.1559736 0.906997E-05 0.347E-02 0.07 1.0 T 5 -147.1560747 -0.101108E-03 0.220E-02 0.08 1.0 T 6 -147.1561488 -0.740970E-04 0.209E-03 0.08 4.8 T 7 -147.1561492 -0.363550E-06 0.113E-03 0.08 8.8 T 8 -147.1561493 -0.800328E-07 0.386E-04 0.08 25.9 T 9 -147.1561493 -0.772761E-08 0.266E-04 0.08 37.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.032 sec * total energy : -145.0241496 Eh change -0.7417250E-05 Eh gradient norm : 0.0003404 Eh/α predicted -0.3361785E-05 ( -54.68%) displ. norm : 0.1328693 α lambda -0.4392836E-05 maximum displ.: 0.0846998 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -147.1561001 -0.147156E+03 0.147E-02 0.08 0.0 T 2 -147.1560932 0.688114E-05 0.121E-02 0.08 1.0 T 3 -147.1560161 0.771394E-04 0.251E-02 0.08 1.0 T 4 -147.1560515 -0.354484E-04 0.200E-02 0.07 1.0 T 5 -147.1560911 -0.395273E-04 0.798E-03 0.08 1.3 T 6 -147.1560975 -0.644905E-05 0.463E-03 0.08 2.2 T 7 -147.1561007 -0.319326E-05 0.824E-04 0.08 12.1 T 8 -147.1561007 -0.385885E-07 0.254E-04 0.08 39.3 T 9 -147.1561007 -0.157797E-08 0.190E-04 0.08 52.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.032 sec * total energy : -145.0241543 Eh change -0.4672487E-05 Eh gradient norm : 0.0002895 Eh/α predicted -0.2214783E-05 ( -52.60%) displ. norm : 0.0744295 α lambda -0.2464402E-05 maximum displ.: 0.0454937 α in ANC's #2, #1, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 66 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0554716 Eh -34.8090 kcal/mol total RMSD : 0.9173785 a0 0.4855 Å total power (kW/mol): -2.2066780 (step) -16.9624 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.586 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 0.254 sec ( 2.962%) ANC generation ... 0 min, 0.018 sec ( 0.215%) coordinate transformation ... 0 min, 0.004 sec ( 0.048%) single point calculation ... 0 min, 8.234 sec ( 95.896%) optimization log ... 0 min, 0.021 sec ( 0.242%) hessian update ... 0 min, 0.003 sec ( 0.035%) rational function ... 0 min, 0.017 sec ( 0.203%) ================ final structure: ================ 100 xtb: 6.5.1 (b24c23e) N -2.88984704051943 2.72098975388478 4.39824491459725 Mo -4.07238267889291 3.70321460374692 5.55285068373378 N -4.87569532934567 2.65356955744044 6.93542177320840 C -4.12318291145535 2.10293271768913 8.04883274131461 C -2.64916648552586 2.12544144804982 7.65552704322211 N -2.40597030490578 3.35054559448457 6.87737937108287 C -1.19614607005656 3.19977015762504 6.05470890708184 C -1.55000627450354 2.35335802696079 4.83457369831686 C -2.27368086835857 4.50518006276650 7.77965153711394 C -2.51266612720570 5.77455643541335 6.96716375834840 N -3.55634075345213 5.49105422207312 5.99490516204635 H -0.81954753395253 2.54302827813203 4.03449943340723 H -1.49257757680996 1.27905349703127 5.06756381857607 H -0.87831422621565 4.19192743723973 5.71705479802477 H -0.37815466450331 2.74939773987946 6.63144604953801 H -2.81990719802029 6.59018754894517 7.63711663640950 H -1.58939133005317 6.10247536320818 6.46546194444005 H -3.04692829944881 4.43033573220458 8.55100050235797 H -1.29062586700910 4.51759475207784 8.26702061796988 H -4.43224794463522 1.06837695069611 8.25446482159982 H -4.30341116286788 2.68437960984874 8.96738069873614 H -2.44420055538526 1.26003281822977 7.01764502348278 H -1.99478933725968 2.07698185348036 8.53467140278302 C -3.17975252668637 2.18903128685187 3.08016619233390 C -3.66672796119626 0.72897799764851 3.11707682438306 C -5.18486196105493 0.62733117482143 3.36096537749290 C -5.96069250554549 0.84078694026867 2.10208959330976 N -6.59236558755674 2.05188550914504 1.91343332333685 C -7.25261184589538 2.32150293694485 0.76309371827352 N -7.35806168205200 1.52014377884210 -0.22953093961921 C -6.76738047113122 0.27394704570294 -0.12204875766681 C -6.87981289599353 -0.60807457799637 -1.18471424739512 C -6.30510897116754 -1.86959955069674 -1.11050330148307 C -5.61658333530738 -2.25158926816844 0.03497088883766 C -5.48457857961475 -1.39137932179887 1.10458275490054 C -6.05120858613634 -0.10055728832042 1.05977241915075 C -4.04524365869373 6.70525130685117 5.36777446177979 C -3.10846738394012 7.26133189206002 4.28070793450530 C -2.84465565011114 6.26188047030717 3.15545855320423 C -4.00915526645156 6.05113179161448 2.23023553356641 N -5.14351820095583 6.67176966238051 2.49920014334008 C -6.19069178521086 6.43528333547024 1.70442004692404 N -6.24769860020111 5.62565762380094 0.68396106343941 C -5.09234340329320 4.99984831545048 0.34207995132433 C -5.07919630138345 4.14855620339815 -0.77706902890796 C -3.91699568183603 3.51858270838608 -1.14305728713117 C -2.73722308719016 3.72259380907791 -0.41598990969890 C -2.72243055373369 4.54571638301532 0.68107036154516 C -3.90057242937904 5.19759532752606 1.09579536097664 C -6.31213285821667 2.54230947167954 7.12853477726874 C -6.91271518267699 3.87779738376287 7.59410480752858 C -8.39218673615188 3.77019552854363 7.96109772786759 C -9.34783324727023 3.50754512677454 6.83220956494553 N -8.91618374052806 3.55581271987313 5.58097309760312 C -9.80367816001706 3.31199062767969 4.60242127329820 N -11.06103043240593 3.02602727185654 4.72999434017334 C -11.55568853978753 2.98112364283934 5.99237035376576 C -12.91740222306854 2.69145268575414 6.18332656637551 C -13.43559911291280 2.65668430776519 7.45217288436403 C -12.61644035575739 2.90827896127501 8.56146832379950 C -11.28366448999863 3.18746719069332 8.40411989510998 C -10.71470093564474 3.22885425831198 7.11481926547818 H -2.27943813416344 2.24425956252041 2.45287115197439 H -3.94980630037601 2.81060521466522 2.60866632653284 H -3.14171159811109 0.19590064723282 3.91099558109310 H -3.42528342619478 0.24907924159292 2.16908309909211 H -5.41809872336932 -0.36286917268966 3.75700826209195 H -5.46634923038442 1.37490007129428 4.11640875461448 H -7.71001282648008 3.29921823610206 0.69263672666277 H -7.42471348509286 -0.28980405313583 -2.05889312963277 H -6.39903670622777 -2.55236425461629 -1.93984919048915 H -5.17846965075552 -3.23676775506078 0.08992114492854 H -4.95279912364759 -1.71115946607815 1.98513519914693 H -5.01200575156593 6.49619445818772 4.90063862262969 H -4.19281405490966 7.48665185521319 6.12729220041068 H -2.15672904017223 7.55174664340348 4.72783972406798 H -3.57568872331275 8.15390757659762 3.86486260014269 H -1.99546319865411 6.60713500464028 2.56065158586192 H -2.57949194602021 5.28142658438014 3.58685900671825 H -7.10245749584748 6.97111145200417 1.95409768905422 H -5.99414320824709 4.02010878903040 -1.33295429632119 H -3.90836127800948 2.86835731291768 -2.00419608360556 H -1.83121154910912 3.22915126133679 -0.73269216120824 H -1.80520285234655 4.70711655392927 1.22413154808987 H -6.53557308466115 1.77161540919502 7.87686695315806 H -6.79119804250403 2.24271502649191 6.18839267104755 H -6.37203060010851 4.20925499557877 8.48472751539239 H -6.76650449045835 4.62752668965172 6.80867775246839 H -8.51560911706696 2.97432118478450 8.69969967922467 H -8.70560207904138 4.70448441743366 8.43725610639604 H -9.41539147597511 3.35783654655542 3.59000195673243 H -13.52338494918805 2.50666823522333 5.31076058657485 H -14.48138761025090 2.43708176661045 7.60256710350483 H -13.04572510630419 2.88090551269370 9.55127624744274 H -10.67147485553046 3.38330366538587 9.26937880474073 N -5.47186408143928 3.99850579626621 4.58489739226072 N -6.63685600482983 4.12124872715161 3.93773165392457 H -7.45234348650045 3.97278248542051 4.56704703987271 H -6.58598480459290 2.75382943206630 2.66265013607972 H -6.72444944189612 4.99719251547126 3.41847279370893 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9226 N1-C8=1.4563 N1-C24=1.4506 Mo2-N1=1.9226 Mo2-N3=1.9127 Mo2-N6=2.1577 Mo2-N11=1.9126 Mo2-N96=1.7270 N3-Mo2=1.9127 N3-C4=1.4523 N3-C50=1.4536 C4-N3=1.4523 C4-C5=1.5258 C4-H20=1.0991 C4-H21=1.1019 C5-C4=1.5258 C5-N6=1.4716 C5-H22=1.0945 C5-H23=1.0970 N6-Mo2=2.1577 N6-C5=1.4716 N6-C7=1.4708 N6-C9=1.4713 C7-N6=1.4708 C7-C8=1.5266 C7-H14=1.0952 C7-H15=1.0975 C8-N1=1.4563 C8-C7=1.5266 C8-H12=1.0998 C8-H13=1.1008 C9-N6=1.4713 C9-C10=1.5260 C9-H18=1.0948 C9-H19=1.0973 C10-C9=1.5260 C10-N11=1.4543 C10-H16=1.0993 C10-H17=1.1008 N11-Mo2=1.9126 N11-C10=1.4543 N11-C37=1.4514 H12-C8=1.0998 H13-C8=1.1008 H14-C7=1.0952 H15-C7=1.0975 H16-C10=1.0993 H17-C10=1.1008 H18-C9=1.0948 H19-C9=1.0973 H20-C4=1.0991 H21-C4=1.1019 H22-C5=1.0945 H23-C5=1.0970 C24-N1=1.4506 C24-C25=1.5396 C24-H63=1.0987 C24-H64=1.0962 C25-C24=1.5396 C25-C26=1.5410 C25-H65=1.0909 C25-H66=1.0896 C26-C25=1.5410 C26-C27=1.4941 C26-H67=1.0917 C26-H68=1.0994 C27-C26=1.4941 C27-N28=1.3789 C27-C36=1.4074 N28-C27=1.3789 N28-C29=1.3535 N28-H99=1.0267 C29-N28=1.3535 C29-N30=1.2801 C29-H69=1.0817 N30-C29=1.2801 N30-C31=1.3833 C31-N30=1.3833 C31-C32=1.3856 C31-C36=1.4317 C32-C31=1.3856 C32-C33=1.3882 C32-H70=1.0781 C33-C32=1.3882 C33-C34=1.3900 C33-H71=1.0783 C34-C33=1.3900 C34-C35=1.3789 C34-H72=1.0796 C35-C34=1.3789 C35-C36=1.4104 C35-H73=1.0772 C36-C27=1.4074 C36-C31=1.4317 C36-C35=1.4104 C37-N11=1.4514 C37-C38=1.5390 C37-H74=1.0939 C37-H75=1.0997 C38-C37=1.5390 C38-C39=1.5280 C38-H76=1.0909 C38-H77=1.0899 C39-C38=1.5280 C39-C40=1.5022 C39-H78=1.0928 C39-H79=1.1035 C40-C39=1.5022 C40-N41=1.3207 C40-C49=1.4238 N41-C40=1.3207 N41-C42=1.3357 C42-N41=1.3357 C42-N43=1.3039 C42-H80=1.0866 N43-C42=1.3039 N43-C44=1.3577 C44-N43=1.3577 C44-C45=1.4062 C44-C49=1.4239 C45-C44=1.4062 C45-C46=1.3717 C45-H81=1.0783 C46-C45=1.3717 C46-C47=1.4008 C46-H82=1.0791 C47-C46=1.4008 C47-C48=1.3716 C47-H83=1.0792 C48-C47=1.3716 C48-C49=1.4089 C48-H84=1.0781 C49-C40=1.4238 C49-C44=1.4239 C49-C48=1.4089 C50-N3=1.4536 C50-C51=1.5365 C50-H85=1.0972 C50-H86=1.0969 C51-C50=1.5365 C51-C52=1.5281 C51-H87=1.0933 C51-H88=1.0956 C52-C51=1.5281 C52-C53=1.5022 C52-H89=1.0928 C52-H90=1.0945 C53-C52=1.5022 C53-N54=1.3245 C53-C62=1.4233 N54-C53=1.3245 N54-C55=1.3434 C55-N54=1.3434 C55-N56=1.2958 C55-H91=1.0853 N56-C55=1.2958 N56-C57=1.3566 C57-N56=1.3566 C57-C58=1.4052 C57-C62=1.4243 C58-C57=1.4052 C58-C59=1.3710 C58-H92=1.0783 C59-C58=1.3710 C59-C60=1.4017 C59-H93=1.0791 C60-C59=1.4017 C60-C61=1.3708 C60-H94=1.0792 C61-C60=1.3708 C61-C62=1.4099 C61-H95=1.0779 C62-C53=1.4233 C62-C57=1.4243 C62-C61=1.4099 H63-C24=1.0987 H64-C24=1.0962 H65-C25=1.0909 H66-C25=1.0896 H67-C26=1.0917 H68-C26=1.0994 H69-C29=1.0817 H70-C32=1.0781 H71-C33=1.0783 H72-C34=1.0796 H73-C35=1.0772 H74-C37=1.0939 H75-C37=1.0997 H76-C38=1.0909 H77-C38=1.0899 H78-C39=1.0928 H79-C39=1.1035 H80-C42=1.0866 H81-C45=1.0783 H82-C46=1.0791 H83-C47=1.0792 H84-C48=1.0781 H85-C50=1.0972 H86-C50=1.0969 H87-C51=1.0933 H88-C51=1.0956 H89-C52=1.0928 H90-C52=1.0945 H91-C55=1.0853 H92-C58=1.0783 H93-C59=1.0791 H94-C60=1.0792 H95-C61=1.0779 N96-Mo2=1.7270 N96-N97=1.3383 N97-N96=1.3383 N97-H98=1.0407 N97-H100=1.0220 H98-N97=1.0407 H99-N28=1.0267 H100-N97=1.0220 C H Rav=1.0907 sigma=0.0084 Rmin=1.0772 Rmax=1.1035 45 C C Rav=1.4453 sigma=0.0622 Rmin=1.3708 Rmax=1.5410 33 N H Rav=1.0298 sigma=0.0079 Rmin=1.0220 Rmax=1.0407 3 N C Rav=1.3889 sigma=0.0654 Rmin=1.2801 Rmax=1.4716 21 N N Rav=1.3383 sigma=0.0000 Rmin=1.3383 Rmax=1.3383 1 Mo N Rav=1.9265 sigma=0.1368 Rmin=1.7270 Rmax=2.1577 5 selected bond angles (degree) -------------------- C8-N1-Mo2=120.99 C24-N1-Mo2=127.60 C24-N1-C8=111.32 N3-Mo2-N1=114.33 N6-Mo2-N1= 79.05 N6-Mo2-N3= 77.93 N11-Mo2-N1=116.77 N11-Mo2-N3=117.34 N11-Mo2-N6= 78.61 N96-Mo2-N1=104.43 N96-Mo2-N3= 99.13 N96-Mo2-N6=176.22 N96-Mo2-N11=100.86 C4-N3-Mo2=123.00 C50-N3-Mo2=123.58 C50-N3-C4=112.41 C5-C4-N3=107.30 H20-C4-N3=110.77 H20-C4-C5=109.50 H21-C4-N3=110.75 H21-C4-C5=111.41 H21-C4-H20=107.14 N6-C5-C4=107.95 H22-C5-C4=108.63 H22-C5-N6=108.61 H23-C5-C4=111.66 H23-C5-N6=111.22 H23-C5-H22=108.69 C5-N6-Mo2=109.45 C7-N6-Mo2=107.98 C7-N6-C5=110.27 C9-N6-Mo2=108.52 C9-N6-C5=110.12 C9-N6-C7=110.46 C8-C7-N6=108.25 H14-C7-N6=108.56 H14-C7-C8=108.85 H15-C7-N6=111.17 H15-C7-C8=111.42 H15-C7-H14=108.51 C7-C8-N1=108.23 H12-C8-N1=110.46 H12-C8-C7=109.38 H13-C8-N1=110.96 H13-C8-C7=111.09 H13-C8-H12=106.72 C10-C9-N6=108.19 H18-C9-N6=108.36 H18-C9-C10=108.75 H19-C9-N6=111.21 H19-C9-C10=111.55 H19-C9-H18=108.70 N11-C10-C9=107.83 H16-C10-C9=109.66 H16-C10-N11=110.58 H17-C10-C9=111.05 H17-C10-N11=110.81 H17-C10-H16=106.93 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=283.39 N3-Mo2-N1-C24= 99.58 N6-Mo2-N1-C8=354.66 N6-Mo2-N1-C24=170.85 N11-Mo2-N1-C8= 65.82 N11-Mo2-N1-C24=242.02 N96-Mo2-N1-C8=176.17 N96-Mo2-N1-C24=352.36 C4-N3-Mo2-N1= 68.80 C4-N3-Mo2-N6=356.84 C4-N3-Mo2-N11=286.59 C4-N3-Mo2-N96=179.26 C50-N3-Mo2-N1=236.35 C50-N3-Mo2-N6=164.40 C50-N3-Mo2-N11= 94.14 C50-N3-Mo2-N96=346.82 C5-C4-N3-Mo2=342.13 C5-C4-N3-C50=173.32 H20-C4-N3-Mo2=222.66 H20-C4-N3-C50= 53.85 H21-C4-N3-Mo2=103.92 H21-C4-N3-C50=295.12 N6-C5-C4-N3= 36.82 N6-C5-C4-H20=157.10 N6-C5-C4-H21=275.44 H22-C5-C4-N3=279.22 H22-C5-C4-H20= 39.51 H22-C5-C4-H21=157.84 H23-C5-C4-N3=159.37 H23-C5-C4-H20=279.66 H23-C5-C4-H21= 37.99 C5-N6-Mo2-N1=266.46 C5-N6-Mo2-N3= 24.53 C5-N6-Mo2-N11=146.00 C5-N6-Mo2-N96= 63.73 C7-N6-Mo2-N1= 26.52 C7-N6-Mo2-N3=144.58 C7-N6-Mo2-N11=266.06 C7-N6-Mo2-N96=183.79 C9-N6-Mo2-N1=146.27 C9-N6-Mo2-N3=264.33 C9-N6-Mo2-N11= 25.81 C9-N6-Mo2-N96=303.54 Mo2-N6-C5-C4=320.10 Mo2-N6-C5-H22= 77.71 Mo2-N6-C5-H23=197.28 C7-N6-C5-C4=201.45 C7-N6-C5-H22=319.07 C7-N6-C5-H23= 78.64 C9-N6-C5-C4= 79.31 C9-N6-C5-H22=196.93 C9-N6-C5-H23=316.50 C8-C7-N6-Mo2=318.42 C8-C7-N6-C5= 77.97 C8-C7-N6-C9=199.90 H14-C7-N6-Mo2= 76.44 H14-C7-N6-C5=195.98 H14-C7-N6-C9=317.92 H15-C7-N6-Mo2=195.73 H15-C7-N6-C5=315.27 H15-C7-N6-C9= 77.21 C7-C8-N1-Mo2=343.77 C7-C8-N1-C24=167.01 H12-C8-N1-Mo2=224.05 H12-C8-N1-C24= 47.28 H13-C8-N1-Mo2=105.90 H13-C8-N1-C24=289.14 N1-C8-C7-N6= 37.77 N1-C8-C7-H14=279.94 N1-C8-C7-H15=160.31 H12-C8-C7-N6=158.16 H12-C8-C7-H14= 40.34 H12-C8-C7-H15=280.71 H13-C8-C7-N6=275.71 H13-C8-C7-H14=157.88 H13-C8-C7-H15= 38.26 C10-C9-N6-Mo2=319.30 C10-C9-N6-C5=199.52 C10-C9-N6-C7= 77.49 H18-C9-N6-Mo2= 77.04 H18-C9-N6-C5=317.26 H18-C9-N6-C7=195.23 H19-C9-N6-Mo2=196.45 H19-C9-N6-C5= 76.67 H19-C9-N6-C7=314.64 N11-C10-C9-N6= 36.91 N11-C10-C9-H18=279.42 N11-C10-C9-H19=159.55 H16-C10-C9-N6=157.38 H16-C10-C9-H18= 39.89 H16-C10-C9-H19=280.01 H17-C10-C9-N6=275.33 H17-C10-C9-H18=157.84 H17-C10-C9-H19= 37.97 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 262 : : # atomic orbitals 261 : : # shells 153 : : # electrons 269 : : 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 -147.1561007 -0.147156E+03 0.942E-05 0.08 0.0 T 2 -147.1561007 0.316584E-07 0.461E-04 0.08 21.7 T 3 -147.1561007 -0.289503E-07 0.162E-04 0.08 61.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7416009 -20.1800 ... ... ... ... 129 2.0000 -0.4200387 -11.4298 130 2.0000 -0.4113578 -11.1936 131 2.0000 -0.4066228 -11.0648 132 2.0000 -0.4025714 -10.9545 133 2.0000 -0.4015894 -10.9278 134 2.0000 -0.3971453 -10.8069 135 0.7628 -0.3246416 -8.8339 (HOMO) 136 0.1331 -0.3217512 -8.7553 (LUMO) 137 0.1041 -0.3214872 -8.7481 138 -0.3015559 -8.2058 139 -0.2951534 -8.0315 140 -0.2867017 -7.8015 ... ... ... 261 1.7902887 48.7162 ------------------------------------------------------------- HL-Gap 0.0028904 Eh 0.0787 eV Fermi-level -0.3422126 Eh -9.3121 eV SCC (total) 0 d, 0 h, 0 min, 0.068 sec SCC setup ... 0 min, 0.002 sec ( 2.397%) Dispersion ... 0 min, 0.002 sec ( 2.470%) classical contributions ... 0 min, 0.000 sec ( 0.192%) integral evaluation ... 0 min, 0.007 sec ( 10.831%) iterations ... 0 min, 0.025 sec ( 36.463%) molecular gradient ... 0 min, 0.032 sec ( 46.308%) printout ... 0 min, 0.001 sec ( 1.298%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -145.024154266596 Eh :: :: total w/o Gsasa/hb -144.980398650117 Eh :: :: gradient norm 0.000288168784 Eh/a0 :: :: HOMO-LUMO gap 0.078652013350 eV :: ::.................................................:: :: SCC energy -147.156100734828 Eh :: :: -> isotropic ES 0.179645611155 Eh :: :: -> anisotropic ES 0.005880330004 Eh :: :: -> anisotropic XC 0.107723994505 Eh :: :: -> dispersion -0.146308000624 Eh :: :: -> Gsolv -0.096192042112 Eh :: :: -> Gelec -0.052436425634 Eh :: :: -> Gsasa -0.048279496350 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.124148449741 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999996 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00029 estimated CPU time 50.85 min estimated wall time 4.24 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 8.93 15.91 17.01 21.93 25.47 28.64 eigval : 33.13 38.95 48.61 53.28 61.24 65.53 eigval : 68.97 76.39 85.83 89.21 94.24 100.33 eigval : 110.10 118.29 132.89 162.39 165.26 165.56 eigval : 168.54 176.37 184.98 185.82 190.45 201.69 eigval : 205.37 209.95 223.32 226.54 233.33 234.73 eigval : 241.23 252.98 263.51 278.40 288.06 293.99 eigval : 304.57 305.23 339.49 346.93 351.64 367.25 eigval : 373.00 373.47 374.64 395.36 408.61 410.35 eigval : 424.16 428.63 430.91 434.24 437.01 443.18 eigval : 450.20 458.37 463.71 471.44 475.49 477.84 eigval : 488.58 491.31 496.25 502.46 510.50 516.45 eigval : 519.88 524.68 528.77 539.00 549.94 552.21 eigval : 570.75 575.78 582.31 599.00 609.51 611.35 eigval : 619.75 636.15 654.89 704.41 708.90 726.04 eigval : 727.36 741.37 742.70 745.64 758.78 764.12 eigval : 764.60 792.60 799.31 804.32 805.81 811.66 eigval : 818.48 845.99 852.94 854.23 862.03 867.13 eigval : 869.24 871.93 872.67 878.25 881.91 882.71 eigval : 893.13 896.47 897.27 898.62 907.78 912.62 eigval : 915.13 915.31 915.66 930.22 931.64 932.65 eigval : 941.32 967.14 977.53 980.74 991.72 1010.68 eigval : 1016.88 1024.18 1026.00 1034.48 1036.78 1052.65 eigval : 1061.08 1062.36 1071.38 1072.41 1073.43 1078.23 eigval : 1080.00 1084.68 1089.58 1099.27 1107.98 1109.14 eigval : 1112.56 1114.65 1122.91 1127.09 1132.30 1134.84 eigval : 1142.19 1145.85 1150.09 1158.51 1167.70 1175.93 eigval : 1176.07 1177.09 1178.39 1183.03 1185.56 1187.54 eigval : 1188.92 1195.00 1198.52 1201.45 1207.07 1211.63 eigval : 1214.68 1225.57 1230.41 1232.66 1233.41 1234.14 eigval : 1240.43 1246.47 1250.76 1255.42 1256.70 1259.83 eigval : 1267.07 1276.21 1284.27 1291.63 1302.63 1313.90 eigval : 1315.54 1317.83 1319.87 1321.65 1322.21 1324.39 eigval : 1327.54 1329.95 1333.54 1335.94 1337.33 1341.17 eigval : 1343.51 1344.50 1345.10 1349.24 1356.89 1359.45 eigval : 1359.81 1374.91 1377.25 1383.56 1406.40 1414.90 eigval : 1421.02 1428.35 1432.12 1436.19 1442.35 1446.75 eigval : 1451.82 1452.61 1455.72 1458.10 1458.92 1459.80 eigval : 1461.76 1464.72 1468.86 1470.87 1475.71 1480.64 eigval : 1489.72 1490.21 1491.55 1499.50 1508.44 1518.37 eigval : 1529.22 1532.55 1542.27 1576.29 1584.74 1590.32 eigval : 2829.35 2841.04 2850.61 2853.37 2876.72 2884.63 eigval : 2889.13 2891.69 2892.93 2894.67 2898.32 2903.60 eigval : 2915.58 2917.85 2921.05 2923.02 2925.02 2934.47 eigval : 2945.10 2950.84 2952.11 2955.26 2959.03 2962.76 eigval : 2964.67 2971.12 2974.26 2989.78 2991.35 3005.43 eigval : 3009.17 3011.31 3011.68 3056.73 3073.68 3087.33 eigval : 3091.50 3092.04 3098.60 3098.94 3101.36 3107.45 eigval : 3109.81 3111.98 3112.67 3113.96 3114.37 3250.89 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7416007 -20.1800 ... ... ... ... 123 2.0000 -0.4363441 -11.8735 124 2.0000 -0.4357178 -11.8565 125 2.0000 -0.4337509 -11.8030 126 2.0000 -0.4332041 -11.7881 127 2.0000 -0.4264760 -11.6050 128 2.0000 -0.4231328 -11.5140 129 2.0000 -0.4200385 -11.4298 130 2.0000 -0.4113586 -11.1936 131 2.0000 -0.4066225 -11.0648 132 2.0000 -0.4025711 -10.9545 133 2.0000 -0.4015887 -10.9278 134 2.0000 -0.3971452 -10.8069 135 0.7631 -0.3246432 -8.8340 (HOMO) 136 0.1329 -0.3217505 -8.7553 (LUMO) 137 0.1040 -0.3214865 -8.7481 138 -0.3015553 -8.2057 139 -0.2951530 -8.0315 140 -0.2867011 -7.8015 141 -0.2860253 -7.7831 142 -0.2849157 -7.7530 143 -0.2448920 -6.6639 144 -0.2420111 -6.5855 145 -0.2321650 -6.3175 146 -0.2247169 -6.1149 ... ... ... 261 1.7902894 48.7163 ------------------------------------------------------------- HL-Gap 0.0028927 Eh 0.0787 eV Fermi-level -0.3422132 Eh -9.3121 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.253 26.572 7.656 2 42 Mo 5.087 0.529 362.194 39.143 3 7 N 2.678 -0.247 26.421 7.634 4 6 C 3.845 0.005 20.461 6.434 5 6 C 3.846 -0.017 20.846 6.494 6 7 N 3.557 -0.125 23.710 7.232 7 6 C 3.860 -0.017 20.846 6.493 8 6 C 3.858 0.003 20.499 6.439 9 6 C 3.855 -0.017 20.840 6.493 10 6 C 3.855 0.003 20.498 6.439 11 7 N 2.676 -0.244 26.374 7.627 12 1 H 0.923 0.068 2.111 2.272 13 1 H 0.923 0.063 2.163 2.300 14 1 H 0.924 0.088 1.899 2.155 15 1 H 0.924 0.084 1.934 2.175 16 1 H 0.923 0.069 2.101 2.267 17 1 H 0.923 0.064 2.156 2.296 18 1 H 0.924 0.087 1.904 2.158 19 1 H 0.924 0.083 1.947 2.182 20 1 H 0.923 0.068 2.105 2.269 21 1 H 0.923 0.061 2.184 2.311 22 1 H 0.924 0.089 1.889 2.150 23 1 H 0.924 0.084 1.940 2.178 24 6 C 3.806 0.007 20.451 6.438 25 6 C 3.801 -0.075 21.934 6.668 26 6 C 3.803 -0.078 21.994 6.677 27 6 C 2.907 0.036 27.185 8.549 28 7 N 2.696 -0.141 24.062 7.285 29 6 C 2.833 0.128 25.192 8.225 30 7 N 1.837 -0.272 27.916 7.830 31 6 C 2.972 0.083 26.139 8.386 32 6 C 2.919 -0.047 29.162 8.856 33 6 C 2.916 -0.032 28.797 8.800 34 6 C 2.914 -0.027 28.680 8.782 35 6 C 2.916 -0.055 29.360 8.885 36 6 C 2.974 -0.011 28.285 8.724 37 6 C 3.818 0.003 20.511 6.445 38 6 C 3.800 -0.073 21.895 6.662 39 6 C 3.806 -0.076 21.939 6.668 40 6 C 2.955 0.110 25.562 8.293 41 7 N 1.836 -0.293 28.435 7.902 42 6 C 2.895 0.151 24.721 8.152 43 7 N 1.836 -0.313 28.973 7.977 44 6 C 2.988 0.102 25.735 8.322 45 6 C 2.918 -0.052 29.294 8.875 46 6 C 2.916 -0.026 28.648 8.777 47 6 C 2.916 -0.030 28.756 8.793 48 6 C 2.914 -0.047 29.160 8.855 49 6 C 2.976 -0.029 28.712 8.789 50 6 C 3.836 0.005 20.466 6.436 51 6 C 3.800 -0.067 21.790 6.646 52 6 C 3.807 -0.082 22.060 6.686 53 6 C 2.948 0.106 25.652 8.307 54 7 N 1.835 -0.304 28.720 7.942 55 6 C 2.892 0.144 24.867 8.176 56 7 N 1.837 -0.284 28.209 7.871 57 6 C 2.991 0.101 25.755 8.325 58 6 C 2.918 -0.043 29.066 8.841 59 6 C 2.917 -0.019 28.482 8.752 60 6 C 2.916 -0.024 28.599 8.769 61 6 C 2.914 -0.040 29.000 8.831 62 6 C 2.977 -0.024 28.609 8.774 63 1 H 0.923 0.054 2.266 2.354 64 1 H 0.924 0.044 2.393 2.419 65 1 H 0.924 0.074 2.046 2.237 66 1 H 0.925 0.068 2.109 2.271 67 1 H 0.924 0.078 2.000 2.212 68 1 H 0.923 0.061 2.184 2.311 69 1 H 0.925 0.045 2.379 2.412 70 1 H 0.926 0.055 2.264 2.353 71 1 H 0.926 0.052 2.293 2.368 72 1 H 0.926 0.054 2.264 2.353 73 1 H 0.926 0.052 2.292 2.368 74 1 H 0.924 0.064 2.155 2.296 75 1 H 0.923 0.053 2.280 2.361 76 1 H 0.924 0.066 2.133 2.284 77 1 H 0.925 0.067 2.116 2.275 78 1 H 0.924 0.081 1.971 2.196 79 1 H 0.923 0.084 1.942 2.179 80 1 H 0.925 0.012 2.856 2.643 81 1 H 0.926 0.051 2.303 2.373 82 1 H 0.926 0.058 2.222 2.331 83 1 H 0.926 0.063 2.162 2.300 84 1 H 0.926 0.058 2.221 2.331 85 1 H 0.924 0.057 2.233 2.337 86 1 H 0.924 0.052 2.296 2.370 87 1 H 0.924 0.070 2.085 2.258 88 1 H 0.924 0.059 2.213 2.327 89 1 H 0.924 0.080 1.982 2.202 90 1 H 0.924 0.080 1.979 2.200 91 1 H 0.925 0.010 2.884 2.656 92 1 H 0.926 0.060 2.194 2.316 93 1 H 0.926 0.063 2.167 2.302 94 1 H 0.926 0.063 2.160 2.298 95 1 H 0.926 0.059 2.205 2.322 96 7 N 1.837 -0.282 28.157 7.864 97 7 N 2.724 -0.225 25.921 7.562 98 1 H 0.858 0.222 1.000 1.566 99 1 H 0.859 0.214 1.036 1.595 100 1 H 0.859 0.180 1.214 1.726 Mol. C6AA /au·bohr⁶ : 118949.335195 Mol. C8AA /au·bohr⁸ : 3172307.839157 Mol. α(0) /au : 544.892817 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 3.375 -- 2 Mo 1.111 24 C 1.000 8 C 0.993 2 42 Mo 7.240 -- 96 N 2.022 11 N 1.133 3 N 1.124 1 N 1.111 6 N 0.415 97 N 0.226 3 7 N 3.376 -- 2 Mo 1.124 4 C 0.996 50 C 0.995 4 6 C 3.982 -- 3 N 0.996 5 C 0.990 20 H 0.955 21 H 0.946 5 6 C 3.964 -- 4 C 0.990 6 N 0.965 23 H 0.962 22 H 0.946 6 7 N 3.461 -- 5 C 0.965 7 C 0.965 9 C 0.965 2 Mo 0.415 7 6 C 3.965 -- 8 C 0.990 6 N 0.965 15 H 0.962 14 H 0.944 8 6 C 3.980 -- 1 N 0.993 7 C 0.990 12 H 0.954 13 H 0.944 9 6 C 3.964 -- 10 C 0.990 6 N 0.965 19 H 0.962 18 H 0.946 10 6 C 3.981 -- 11 N 0.995 9 C 0.990 16 H 0.954 17 H 0.944 11 7 N 3.389 -- 2 Mo 1.133 37 C 0.998 10 C 0.995 12 1 H 0.995 -- 8 C 0.954 13 1 H 0.995 -- 8 C 0.944 14 1 H 0.991 -- 7 C 0.944 15 1 H 0.992 -- 7 C 0.962 16 1 H 0.995 -- 10 C 0.954 17 1 H 0.995 -- 10 C 0.944 18 1 H 0.992 -- 9 C 0.946 19 1 H 0.992 -- 9 C 0.962 20 1 H 0.994 -- 4 C 0.955 21 1 H 0.995 -- 4 C 0.946 22 1 H 0.991 -- 5 C 0.946 23 1 H 0.992 -- 5 C 0.962 24 6 C 3.982 -- 1 N 1.000 25 C 0.984 63 H 0.958 64 H 0.936 25 6 C 3.968 -- 24 C 0.984 26 C 0.979 66 H 0.972 65 H 0.962 26 6 C 3.991 -- 27 C 1.027 25 C 0.979 67 H 0.957 68 H 0.929 27 6 C 3.597 -- 36 C 1.301 28 N 1.157 26 C 1.027 28 7 N 3.482 -- 29 C 1.236 27 C 1.157 99 H 0.865 29 6 C 3.966 -- 30 N 1.626 28 N 1.236 69 H 0.953 30 7 N 2.962 -- 29 C 1.626 31 C 1.143 31 6 C 3.899 -- 32 C 1.398 36 C 1.203 30 N 1.143 32 6 C 3.953 -- 33 C 1.415 31 C 1.398 70 H 0.967 33 6 C 3.877 -- 32 C 1.415 34 C 1.395 71 H 0.970 34 6 C 3.976 -- 35 C 1.479 33 C 1.395 72 H 0.969 35 6 C 3.867 -- 34 C 1.479 36 C 1.284 73 H 0.965 36 6 C 3.986 -- 27 C 1.301 35 C 1.284 31 C 1.203 37 6 C 3.980 -- 11 N 0.998 38 C 0.983 75 H 0.958 74 H 0.931 38 6 C 3.990 -- 39 C 1.007 37 C 0.983 76 H 0.970 77 H 0.970 39 6 C 3.993 -- 40 C 1.013 38 C 1.007 78 H 0.950 79 H 0.896 40 6 C 3.900 -- 41 N 1.452 49 C 1.237 39 C 1.013 41 7 N 3.035 -- 40 C 1.452 42 C 1.328 42 6 C 3.958 -- 43 N 1.516 41 N 1.328 80 H 0.955 43 7 N 3.000 -- 42 C 1.516 44 C 1.251 44 6 C 3.971 -- 45 C 1.288 43 N 1.251 49 C 1.241 45 6 C 3.964 -- 46 C 1.526 44 C 1.288 81 H 0.967 48 C 0.109 46 6 C 3.968 -- 45 C 1.526 47 C 1.339 82 H 0.969 47 6 C 3.978 -- 48 C 1.532 46 C 1.339 83 H 0.968 48 6 C 3.957 -- 47 C 1.532 49 C 1.286 84 H 0.963 45 C 0.109 49 6 C 3.989 -- 48 C 1.286 44 C 1.241 40 C 1.237 50 6 C 3.982 -- 3 N 0.995 51 C 0.984 85 H 0.963 86 H 0.940 51 6 C 3.992 -- 52 C 1.006 50 C 0.984 87 H 0.964 88 H 0.941 52 6 C 3.992 -- 53 C 1.019 51 C 1.006 89 H 0.950 90 H 0.944 53 6 C 3.909 -- 54 N 1.446 62 C 1.247 52 C 1.019 54 7 N 3.091 -- 53 C 1.446 55 C 1.310 55 6 C 3.966 -- 56 N 1.550 54 N 1.310 91 H 0.955 56 7 N 3.024 -- 55 C 1.550 57 C 1.248 57 6 C 3.970 -- 58 C 1.290 56 N 1.248 62 C 1.238 58 6 C 3.971 -- 59 C 1.530 57 C 1.290 92 H 0.966 61 C 0.110 59 6 C 3.970 -- 58 C 1.530 60 C 1.335 93 H 0.968 60 6 C 3.981 -- 61 C 1.539 59 C 1.335 94 H 0.968 61 6 C 3.964 -- 60 C 1.539 62 C 1.285 95 H 0.964 58 C 0.110 62 6 C 3.988 -- 61 C 1.285 53 C 1.247 57 C 1.238 63 1 H 0.996 -- 24 C 0.958 64 1 H 0.997 -- 24 C 0.936 65 1 H 0.992 -- 25 C 0.962 66 1 H 0.995 -- 25 C 0.972 67 1 H 0.984 -- 26 C 0.957 68 1 H 0.994 -- 26 C 0.929 69 1 H 0.997 -- 29 C 0.953 70 1 H 0.996 -- 32 C 0.967 71 1 H 0.997 -- 33 C 0.970 72 1 H 0.996 -- 34 C 0.969 73 1 H 0.997 -- 35 C 0.965 74 1 H 0.995 -- 37 C 0.931 75 1 H 0.996 -- 37 C 0.958 76 1 H 0.995 -- 38 C 0.970 77 1 H 0.995 -- 38 C 0.970 78 1 H 0.990 -- 39 C 0.950 79 1 H 0.989 -- 39 C 0.896 80 1 H 0.999 -- 42 C 0.955 81 1 H 0.997 -- 45 C 0.967 82 1 H 0.996 -- 46 C 0.969 83 1 H 0.995 -- 47 C 0.968 84 1 H 0.997 -- 48 C 0.963 85 1 H 0.996 -- 50 C 0.963 86 1 H 0.996 -- 50 C 0.940 87 1 H 0.994 -- 51 C 0.964 88 1 H 0.996 -- 51 C 0.941 89 1 H 0.990 -- 52 C 0.950 90 1 H 0.990 -- 52 C 0.944 91 1 H 0.999 -- 55 C 0.955 92 1 H 0.996 -- 58 C 0.966 93 1 H 0.995 -- 59 C 0.968 94 1 H 0.995 -- 60 C 0.968 95 1 H 0.996 -- 61 C 0.964 96 7 N 3.383 -- 2 Mo 2.022 97 N 1.148 97 7 N 3.281 -- 96 N 1.148 100 H 0.904 98 H 0.840 2 Mo 0.226 98 1 H 0.949 -- 97 N 0.840 99 1 H 0.953 -- 28 N 0.865 100 1 H 0.966 -- 97 N 0.904 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -5.263 4.999 13.497 full: -4.990 5.361 14.279 40.788 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -62.901 -24.149 -83.569 -159.796 129.953 146.469 q+dip: -74.151 -30.042 -86.816 -173.486 139.834 160.967 full: -74.636 -28.898 -82.885 -175.785 135.821 157.520 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 780.8400832 center of mass at/Å : -5.6881995 3.2130091 4.1009854 moments of inertia/u·Å² : 0.8770141E+04 0.1036220E+05 0.1403776E+05 rotational constants/cm⁻¹ : 0.1922162E-02 0.1626840E-02 0.1200878E-02 * 102 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9225689 (max) 2 42 Mo 3 7 N 1.9127387 3 7 N 4 6 C 1.4522948 4 6 C 5 6 C 1.5257526 5 6 C 6 7 N 1.4715770 6 7 N 7 6 C 1.4707804 1 7 N 8 6 C 1.4562656 7 6 C 8 6 C 1.5265520 6 7 N 9 6 C 1.4713180 9 6 C 10 6 C 1.5259643 2 42 Mo 11 7 N 1.9126115 10 6 C 11 7 N 1.4542756 8 6 C 12 1 H 1.0998472 8 6 C 13 1 H 1.1007783 7 6 C 14 1 H 1.0951729 7 6 C 15 1 H 1.0975296 10 6 C 16 1 H 1.0993126 10 6 C 17 1 H 1.1007598 9 6 C 18 1 H 1.0947569 9 6 C 19 1 H 1.0973058 4 6 C 20 1 H 1.0991413 4 6 C 21 1 H 1.1019498 5 6 C 22 1 H 1.0944573 5 6 C 23 1 H 1.0970200 1 7 N 24 6 C 1.4506402 24 6 C 25 6 C 1.5395660 27 6 C 28 7 N 1.3788989 28 7 N 29 6 C 1.3534771 29 6 C 30 7 N 1.2800782 31 6 C 32 6 C 1.3855907 32 6 C 33 6 C 1.3882498 33 6 C 34 6 C 1.3899983 34 6 C 35 6 C 1.3789330 27 6 C 36 6 C 1.4073903 31 6 C 36 6 C 1.4317323 35 6 C 36 6 C 1.4104253 11 7 N 37 6 C 1.4514110 37 6 C 38 6 C 1.5389898 38 6 C 39 6 C 1.5279681 40 6 C 41 7 N 1.3207244 41 7 N 42 6 C 1.3357298 42 6 C 43 7 N 1.3038713 43 7 N 44 6 C 1.3577061 44 6 C 45 6 C 1.4061884 45 6 C 46 6 C 1.3716868 46 6 C 47 6 C 1.4007538 47 6 C 48 6 C 1.3716017 40 6 C 49 6 C 1.4238222 44 6 C 49 6 C 1.4239063 48 6 C 49 6 C 1.4088867 3 7 N 50 6 C 1.4536246 50 6 C 51 6 C 1.5365490 51 6 C 52 6 C 1.5281029 53 6 C 54 7 N 1.3244788 54 7 N 55 6 C 1.3433762 55 6 C 56 7 N 1.2957565 56 7 N 57 6 C 1.3565753 57 6 C 58 6 C 1.4052182 58 6 C 59 6 C 1.3710245 59 6 C 60 6 C 1.4017338 60 6 C 61 6 C 1.3707649 53 6 C 62 6 C 1.4233287 57 6 C 62 6 C 1.4242621 61 6 C 62 6 C 1.4098684 24 6 C 63 1 H 1.0986881 24 6 C 64 1 H 1.0961977 25 6 C 65 1 H 1.0909266 25 6 C 66 1 H 1.0896287 26 6 C 67 1 H 1.0916713 26 6 C 68 1 H 1.0994495 29 6 C 69 1 H 1.0817150 32 6 C 70 1 H 1.0781474 33 6 C 71 1 H 1.0783343 34 6 C 72 1 H 1.0796018 35 6 C 73 1 H 1.0772286 37 6 C 74 1 H 1.0938692 37 6 C 75 1 H 1.0996505 38 6 C 76 1 H 1.0909050 38 6 C 77 1 H 1.0899150 39 6 C 78 1 H 1.0927598 39 6 C 79 1 H 1.1034982 42 6 C 80 1 H 1.0866313 45 6 C 81 1 H 1.0782556 46 6 C 82 1 H 1.0790866 47 6 C 83 1 H 1.0791863 48 6 C 84 1 H 1.0780874 50 6 C 85 1 H 1.0972220 50 6 C 86 1 H 1.0968718 51 6 C 87 1 H 1.0933494 51 6 C 88 1 H 1.0956128 52 6 C 89 1 H 1.0927864 52 6 C 90 1 H 1.0944642 55 6 C 91 1 H 1.0852933 58 6 C 92 1 H 1.0783005 59 6 C 93 1 H 1.0791281 60 6 C 94 1 H 1.0792380 61 6 C 95 1 H 1.0778689 2 42 Mo 96 7 N 1.7270435 96 7 N 97 7 N 1.3383183 97 7 N 98 1 H 1.0407210 28 7 N 99 1 H 1.0266898 97 7 N 100 1 H 1.0220470 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0907022 1.1034982 1.0772286 6 C 6 C 29 1.4363728 1.5395660 1.3707649 1 H 7 N 3 1.0298193 1.0407210 1.0220470 6 C 7 N 20 1.3891430 1.4715770 1.2800782 7 N 7 N 1 1.3383183 1.3383183 1.3383183 7 N 42 Mo 4 1.8687407 1.9225689 1.7270435 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 8.93 15.91 17.01 21.93 25.47 28.64 eigval : 33.13 38.95 48.61 53.28 61.24 65.53 eigval : 68.97 76.39 85.83 89.21 94.24 100.33 eigval : 110.10 118.29 132.89 162.39 165.26 165.56 eigval : 168.54 176.37 184.98 185.82 190.45 201.69 eigval : 205.37 209.95 223.32 226.54 233.33 234.73 eigval : 241.23 252.98 263.51 278.40 288.06 293.99 eigval : 304.57 305.23 339.49 346.93 351.64 367.25 eigval : 373.00 373.47 374.64 395.36 408.61 410.35 eigval : 424.16 428.63 430.91 434.24 437.01 443.18 eigval : 450.20 458.37 463.71 471.44 475.49 477.84 eigval : 488.58 491.31 496.25 502.46 510.50 516.45 eigval : 519.88 524.68 528.77 539.00 549.94 552.21 eigval : 570.75 575.78 582.31 599.00 609.51 611.35 eigval : 619.75 636.15 654.89 704.41 708.90 726.04 eigval : 727.36 741.37 742.70 745.64 758.78 764.12 eigval : 764.60 792.60 799.31 804.32 805.81 811.66 eigval : 818.48 845.99 852.94 854.23 862.03 867.13 eigval : 869.24 871.93 872.67 878.25 881.91 882.71 eigval : 893.13 896.47 897.27 898.62 907.78 912.62 eigval : 915.13 915.31 915.66 930.22 931.64 932.65 eigval : 941.32 967.14 977.53 980.74 991.72 1010.68 eigval : 1016.88 1024.18 1026.00 1034.48 1036.78 1052.65 eigval : 1061.08 1062.36 1071.38 1072.41 1073.43 1078.23 eigval : 1080.00 1084.68 1089.58 1099.27 1107.98 1109.14 eigval : 1112.56 1114.65 1122.91 1127.09 1132.30 1134.84 eigval : 1142.19 1145.85 1150.09 1158.51 1167.70 1175.93 eigval : 1176.07 1177.09 1178.39 1183.03 1185.56 1187.54 eigval : 1188.92 1195.00 1198.52 1201.45 1207.07 1211.63 eigval : 1214.68 1225.57 1230.41 1232.66 1233.41 1234.14 eigval : 1240.43 1246.47 1250.76 1255.42 1256.70 1259.83 eigval : 1267.07 1276.21 1284.27 1291.63 1302.63 1313.90 eigval : 1315.54 1317.83 1319.87 1321.65 1322.21 1324.39 eigval : 1327.54 1329.95 1333.54 1335.94 1337.33 1341.17 eigval : 1343.51 1344.50 1345.10 1349.24 1356.89 1359.45 eigval : 1359.81 1374.91 1377.25 1383.56 1406.40 1414.90 eigval : 1421.02 1428.35 1432.12 1436.19 1442.35 1446.75 eigval : 1451.82 1452.61 1455.72 1458.10 1458.92 1459.80 eigval : 1461.76 1464.72 1468.86 1470.87 1475.71 1480.64 eigval : 1489.72 1490.21 1491.55 1499.50 1508.44 1518.37 eigval : 1529.22 1532.55 1542.27 1576.29 1584.74 1590.32 eigval : 2829.35 2841.04 2850.61 2853.37 2876.72 2884.63 eigval : 2889.13 2891.69 2892.93 2894.67 2898.32 2903.60 eigval : 2915.58 2917.85 2921.05 2923.02 2925.02 2934.47 eigval : 2945.10 2950.84 2952.11 2955.26 2959.03 2962.76 eigval : 2964.67 2971.12 2974.26 2989.78 2991.35 3005.43 eigval : 3009.17 3011.31 3011.68 3056.73 3073.68 3087.33 eigval : 3091.50 3092.04 3098.60 3098.94 3101.36 3107.45 eigval : 3109.81 3111.98 3112.67 3113.96 3114.37 3250.89 reduced masses (amu) 1: 19.44 2: 13.75 3: 22.52 4: 23.48 5: 14.27 6: 14.30 7: 13.58 8: 12.87 9: 14.54 10: 11.47 11: 11.36 12: 12.34 13: 13.21 14: 14.39 15: 11.41 16: 13.77 17: 15.33 18: 14.61 19: 14.77 20: 12.91 21: 14.53 22: 17.08 23: 13.43 24: 16.56 25: 18.72 26: 19.05 27: 11.58 28: 13.14 29: 10.63 30: 11.22 31: 11.86 32: 11.99 33: 11.77 34: 12.53 35: 13.77 36: 11.48 37: 13.46 38: 11.69 39: 12.44 40: 12.50 41: 21.80 42: 11.07 43: 12.05 44: 13.46 45: 11.99 46: 15.59 47: 9.13 48: 19.28 49: 9.84 50: 23.60 51: 10.66 52: 11.17 53: 10.72 54: 11.46 55: 9.28 56: 10.53 57: 9.74 58: 9.73 59: 11.18 60: 19.71 61: 10.78 62: 9.92 63: 10.14 64: 10.33 65: 10.43 66: 11.06 67: 12.45 68: 9.52 69: 9.76 70: 11.51 71: 11.79 72: 9.82 73: 12.00 74: 11.02 75: 11.78 76: 11.11 77: 12.17 78: 12.22 79: 10.71 80: 10.34 81: 11.28 82: 14.58 83: 15.29 84: 11.70 85: 10.58 86: 10.58 87: 10.83 88: 9.87 89: 10.48 90: 10.72 91: 10.28 92: 10.41 93: 35.25 94: 10.54 95: 10.57 96: 9.47 97: 9.44 98: 10.02 99: 9.25 100: 6.02 101: 3.31 102: 4.99 103: 4.81 104: 11.12 105: 5.84 106: 11.22 107: 8.65 108: 7.50 109: 6.44 110: 3.57 111: 6.63 112: 9.95 113: 5.60 114: 5.41 115: 4.33 116: 4.53 117: 4.94 118: 9.83 119: 11.34 120: 3.92 121: 4.79 122: 3.81 123: 6.91 124: 7.31 125: 7.28 126: 3.96 127: 3.94 128: 3.62 129: 4.11 130: 7.29 131: 3.77 132: 3.53 133: 8.57 134: 7.66 135: 8.40 136: 8.46 137: 9.71 138: 8.86 139: 7.76 140: 8.06 141: 7.76 142: 8.68 143: 9.15 144: 6.62 145: 6.62 146: 6.23 147: 6.26 148: 7.93 149: 6.62 150: 9.42 151: 6.99 152: 8.30 153: 8.43 154: 8.03 155: 7.57 156: 8.51 157: 7.60 158: 8.36 159: 9.05 160: 8.09 161: 6.08 162: 6.52 163: 6.43 164: 5.95 165: 5.27 166: 4.63 167: 6.24 168: 2.69 169: 3.30 170: 3.41 171: 3.18 172: 5.13 173: 5.61 174: 5.77 175: 7.50 176: 6.52 177: 7.05 178: 4.50 179: 5.09 180: 5.30 181: 4.85 182: 5.21 183: 5.61 184: 4.55 185: 4.99 186: 5.06 187: 3.41 188: 4.62 189: 5.17 190: 3.24 191: 5.40 192: 3.44 193: 3.06 194: 8.67 195: 7.77 196: 4.42 197: 4.65 198: 4.07 199: 5.84 200: 6.49 201: 5.97 202: 6.04 203: 5.15 204: 9.99 205: 6.30 206: 6.39 207: 4.66 208: 4.24 209: 5.44 210: 4.66 211: 6.78 212: 4.07 213: 5.67 214: 6.47 215: 9.28 216: 8.92 217: 9.30 218: 10.40 219: 8.40 220: 10.05 221: 3.44 222: 9.88 223: 6.99 224: 12.94 225: 9.84 226: 9.20 227: 8.09 228: 2.12 229: 2.82 230: 3.92 231: 1.94 232: 2.85 233: 2.23 234: 2.04 235: 1.98 236: 4.26 237: 3.01 238: 3.07 239: 9.62 240: 3.31 241: 1.91 242: 1.89 243: 2.01 244: 11.54 245: 11.31 246: 11.37 247: 11.55 248: 11.53 249: 11.73 250: 11.91 251: 11.47 252: 11.54 253: 1.74 254: 1.86 255: 1.92 256: 1.90 257: 1.74 258: 1.78 259: 1.52 260: 1.73 261: 1.58 262: 1.54 263: 1.82 264: 1.91 265: 1.46 266: 1.77 267: 1.77 268: 1.65 269: 1.77 270: 1.83 271: 1.88 272: 1.70 273: 1.69 274: 1.70 275: 1.71 276: 1.71 277: 1.65 278: 1.60 279: 1.72 280: 1.83 281: 1.84 282: 1.76 283: 1.67 284: 1.67 285: 1.76 286: 1.79 287: 1.92 288: 1.79 289: 1.77 290: 1.76 291: 1.82 292: 1.82 293: 1.81 294: 1.88 295: 1.86 296: 1.84 297: 1.89 298: 1.88 299: 1.88 300: 1.78 IR intensities (km·mol⁻¹) 1: 18.15 2: 31.66 3: 5.77 4: 22.03 5: 2.78 6: 10.05 7: 2.49 8: 32.93 9: 1.88 10: 80.51 11: 47.59 12: 23.36 13: 3.46 14: 44.17 15: 10.46 16: 1.22 17: 18.26 18: 3.35 19: 22.36 20: 29.61 21:133.88 22: 12.74 23: 1.08 24: 36.69 25: 1.50 26: 36.90 27: 5.34 28: 67.92 29: 45.40 30: 62.87 31: 2.38 32: 0.34 33: 66.62 34: 39.43 35: 26.78 36: 10.82 37: 12.34 38: 9.44 39: 7.89 40: 1.30 41:119.65 42: 5.91 43: 68.84 44: 25.93 45:251.92 46: 9.28 47: 3.99 48: 4.38 49:171.09 50: 57.51 51:117.88 52: 29.12 53: 7.87 54: 12.88 55: 2.38 56: 19.22 57: 3.52 58: 77.75 59: 18.26 60: 5.27 61: 33.93 62: 26.56 63: 7.76 64: 10.24 65: 66.58 66: 13.69 67: 38.87 68: 29.09 69: 20.95 70: 17.63 71:110.75 72: 50.36 73: 2.74 74: 33.25 75: 11.98 76: 24.90 77: 20.58 78: 21.33 79: 14.55 80: 10.30 81: 11.50 82: 19.19 83:110.93 84:110.68 85: 46.60 86: 3.94 87: 24.20 88: 19.24 89: 13.08 90: 9.99 91:146.94 92: 26.80 93:155.22 94: 23.61 95: 27.78 96: 27.26 97: 86.10 98: 6.48 99: 15.54 100:126.03 101: 2.36 102: 41.49 103: 31.82 104: 5.78 105: 55.52 106: 1.55 107: 34.94 108:118.26 109: 24.66 110: 37.21 111:126.14 112: 38.71 113: 7.96 114: 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206:519.12 207:122.54 208: 11.82 209:102.63 210:181.01 211:406.24 212: 38.34 213:186.32 214: 19.94 215: 43.33 216: 31.92 217: 25.89 218:280.25 219: 2.97 220:276.74 221: 62.90 222: 68.42 223:369.07 224:325.79 225:192.71 226:****** 227:621.86 228: 56.69 229:618.18 230:866.04 231: 12.18 232: 47.88 233: 30.26 234: 8.45 235: 11.70 236:527.56 237: 30.39 238: 6.53 239:182.29 240:114.35 241: 57.95 242: 7.67 243: 80.19 244: 6.48 245:125.30 246:385.02 247:711.65 248:****** 249:499.31 250:460.99 251: 72.41 252:161.93 253: 32.53 254: 74.33 255:351.48 256: 4.56 257:600.01 258:122.26 259:704.73 260:189.04 261: 81.23 262:176.94 263:468.18 264:912.64 265:124.26 266: 17.96 267: 62.58 268:151.85 269: 77.51 270:518.65 271: 57.64 272:273.00 273: 62.76 274:272.35 275: 44.79 276: 12.49 277: 60.51 278: 13.89 279: 49.56 280: 33.11 281: 67.07 282:316.38 283:880.17 284: 32.13 285: 99.60 286:120.25 287:608.61 288: 94.66 289: 32.71 290: 9.57 291: 21.91 292: 38.31 293: 12.14 294: 38.33 295: 28.94 296: 75.01 297: 34.88 298: 69.37 299: 17.31 300: 49.56 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 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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 294 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 8.93 -2.45521 ( 0.10%) -1.56665 ( 99.90%) -1.56755 2 15.91 -2.11349 ( 1.01%) -1.39576 ( 98.99%) -1.40304 3 17.01 -2.07383 ( 1.32%) -1.37592 ( 98.68%) -1.38515 4 21.93 -1.92333 ( 3.57%) -1.30062 ( 96.43%) -1.32286 5 25.47 -1.83493 ( 6.31%) -1.25638 ( 93.69%) -1.29287 6 28.64 -1.76558 ( 9.71%) -1.22165 ( 90.29%) -1.27449 7 33.13 -1.67927 ( 16.17%) -1.17842 ( 83.83%) -1.25940 8 38.95 -1.58372 ( 26.91%) -1.13053 ( 73.09%) -1.25250 9 48.61 -1.45299 ( 47.17%) -1.06492 ( 52.83%) -1.24799 10 53.28 -1.39885 ( 56.32%) -1.03772 ( 43.68%) -1.24111 11 61.24 -1.31689 ( 69.23%) -0.99648 ( 30.77%) -1.21831 12 65.53 -1.27710 ( 74.68%) -0.97643 ( 25.32%) -1.20098 13 68.97 -1.24701 ( 78.36%) -0.96125 ( 21.64%) -1.18517 14 76.39 -1.18711 ( 84.49%) -0.93099 ( 15.51%) -1.14739 15 85.83 -1.11891 ( 89.67%) -0.89646 ( 10.33%) -1.09594 16 89.21 -1.09642 ( 91.02%) -0.88505 ( 8.98%) -1.07743 17 94.24 -1.06441 ( 92.66%) -0.86878 ( 7.34%) -1.05005 18 100.33 -1.02800 ( 94.19%) -0.85024 ( 5.81%) -1.01767 19 110.10 -0.97409 ( 95.92%) -0.82270 ( 4.08%) -0.96791 20 118.29 -0.93264 ( 96.91%) -0.80144 ( 3.09%) -0.92858 21 132.89 -0.86578 ( 98.04%) -0.76698 ( 1.96%) -0.86384 22 162.39 -0.75187 ( 99.11%) -0.70759 ( 0.89%) -0.75148 23 165.26 -0.74200 ( 99.17%) -0.70239 ( 0.83%) -0.74168 24 165.56 -0.74099 ( 99.18%) -0.70185 ( 0.82%) -0.74066 25 168.54 -0.73096 ( 99.23%) -0.69656 ( 0.77%) -0.73070 26 176.37 -0.70556 ( 99.36%) -0.68311 ( 0.64%) -0.70542 27 184.98 -0.67905 ( 99.47%) -0.66900 ( 0.53%) -0.67900 28 185.82 -0.67653 ( 99.48%) -0.66765 ( 0.52%) -0.67648 29 190.45 -0.66292 ( 99.53%) -0.66037 ( 0.47%) -0.66291 30 201.69 -0.63136 ( 99.62%) -0.64337 ( 0.38%) -0.63141 31 205.37 -0.62147 ( 99.65%) -0.63802 ( 0.35%) -0.62153 32 209.95 -0.60945 ( 99.68%) -0.63148 ( 0.32%) -0.60952 33 223.32 -0.57602 ( 99.75%) -0.61319 ( 0.25%) -0.57611 34 226.54 -0.56833 ( 99.76%) -0.60895 ( 0.24%) -0.56842 35 233.33 -0.55252 ( 99.79%) -0.60021 ( 0.21%) -0.55262 36 234.73 -0.54932 ( 99.79%) -0.59843 ( 0.21%) -0.54942 37 241.23 -0.53482 ( 99.82%) -0.59035 ( 0.18%) -0.53493 38 252.98 -0.50975 ( 99.85%) -0.57625 ( 0.15%) -0.50985 39 263.51 -0.48850 ( 99.87%) -0.56418 ( 0.13%) -0.48859 40 278.40 -0.46019 ( 99.90%) -0.54789 ( 0.10%) -0.46028 41 288.06 -0.44286 ( 99.91%) -0.53779 ( 0.09%) -0.44294 42 293.99 -0.43258 ( 99.92%) -0.53175 ( 0.08%) -0.43267 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.199E+22 27774.689 173.660 172.539 ROT 0.863E+08 888.752 2.981 39.294 INT 0.171E+30 28663.441 176.641 211.833 TR 0.211E+29 1481.254 4.968 45.823 TOT 30144.6951 181.6094 257.6565 1078.0348 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.480386E-01 0.858600E+00 0.122421E+00 0.736179E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -144.287975600137 Eh :: ::.................................................:: :: total energy -145.024154269882 Eh :: :: zero point energy 0.810560952518 Eh :: :: G(RRHO) w/o ZPVE -0.074382282773 Eh :: :: G(RRHO) contrib. 0.736178669745 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -145.024154269882 Eh | | TOTAL ENTHALPY -144.165554687997 Eh | | TOTAL FREE ENERGY -144.287975600137 Eh | | GRADIENT NORM 0.000289858667 Eh/α | | HOMO-LUMO GAP 0.078714714402 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:08.277 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 29.701 sec * cpu-time: 0 d, 0 h, 5 min, 51.024 sec * ratio c/w: 11.819 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.229 sec * cpu-time: 0 d, 0 h, 0 min, 2.740 sec * ratio c/w: 11.981 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.678 sec * cpu-time: 0 d, 0 h, 1 min, 44.074 sec * ratio c/w: 11.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.534 sec * cpu-time: 0 d, 0 h, 4 min, 1.559 sec * ratio c/w: 11.764 speedup