----------------------------------------------------------- | ===================== | | 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 12:35:38.376 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 1111111111111111111111122 # atoms in fragment 1/2: 94 3 fragment masses (1/2) : 748.79 16.02 CMA distance (Bohr) : 1.974 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 256 : : # atomic orbitals 255 : : # shells 149 : : # electrons 263 : : 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 -141.7460395 -0.141746E+03 0.572E+00 0.83 0.0 T 2 -140.9517402 0.794299E+00 0.558E+00 0.01 1.0 T 3 -143.1563934 -0.220465E+01 0.328E+00 0.24 1.0 T 4 -143.2194674 -0.630741E-01 0.240E+00 0.23 1.0 T 5 -143.2317397 -0.122722E-01 0.331E+00 0.01 1.0 T 6 -143.2628091 -0.310694E-01 0.145E+00 0.02 1.0 T 7 -143.2158813 0.469278E-01 0.163E+00 0.40 1.0 T 8 -143.2818931 -0.660118E-01 0.511E-01 0.07 1.0 T 9 -143.2731055 0.878763E-02 0.943E-01 0.09 1.0 T 10 -143.2701053 0.300023E-02 0.869E-01 0.08 1.0 T 11 -143.3029693 -0.328641E-01 0.177E-01 0.03 1.0 T 12 -143.3036556 -0.686317E-03 0.936E-02 0.03 1.0 T 13 -143.3030679 0.587696E-03 0.179E-01 0.04 1.0 T 14 -143.3044153 -0.134737E-02 0.435E-02 0.03 1.0 T 15 -143.3044714 -0.560950E-04 0.270E-02 0.03 1.0 T 16 -143.3045087 -0.373107E-04 0.145E-02 0.03 1.0 T 17 -143.3045336 -0.248725E-04 0.578E-03 0.03 1.8 T 18 -143.3045315 0.210963E-05 0.612E-03 0.03 1.7 T 19 -143.3045337 -0.224486E-05 0.327E-03 0.03 3.1 T 20 -143.3045349 -0.121120E-05 0.158E-03 0.03 6.4 T 21 -143.3045351 -0.138799E-06 0.428E-04 0.03 23.7 T 22 -143.3045351 0.158738E-07 0.566E-04 0.03 17.9 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6928786 -18.8542 ... ... ... ... 126 2.0000 -0.3742017 -10.1825 127 2.0000 -0.3668020 -9.9812 128 2.0000 -0.3645185 -9.9191 129 2.0000 -0.3632271 -9.8839 130 2.0000 -0.3608257 -9.8186 131 2.0000 -0.3578094 -9.7365 132 0.5878 -0.2852177 -7.7612 (HOMO) 133 0.2949 -0.2840523 -7.7295 (LUMO) 134 0.0934 -0.2827209 -7.6932 135 0.0239 -0.2813540 -7.6560 136 -0.2588042 -7.0424 137 -0.2495655 -6.7910 ... ... ... 255 1.5709458 42.7476 ------------------------------------------------------------- HL-Gap 0.0011654 Eh 0.0317 eV Fermi-level -0.3031970 Eh -8.2504 eV SCC (total) 0 d, 0 h, 0 min, 0.329 sec SCC setup ... 0 min, 0.004 sec ( 1.099%) Dispersion ... 0 min, 0.003 sec ( 0.956%) classical contributions ... 0 min, 0.000 sec ( 0.119%) integral evaluation ... 0 min, 0.013 sec ( 3.869%) iterations ... 0 min, 0.260 sec ( 79.137%) molecular gradient ... 0 min, 0.047 sec ( 14.373%) printout ... 0 min, 0.001 sec ( 0.433%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.360697594823 Eh :: :: total w/o Gsasa/hb -141.314827758979 Eh :: :: gradient norm 0.084896920018 Eh/a0 :: :: HOMO-LUMO gap 0.031711891708 eV :: ::.................................................:: :: SCC energy -143.304535057200 Eh :: :: -> isotropic ES 0.160762566282 Eh :: :: -> anisotropic ES 0.024895294291 Eh :: :: -> anisotropic XC 0.107919769621 Eh :: :: -> dispersion -0.138878299797 Eh :: :: -> Gsolv -0.071083410500 Eh :: :: -> Gelec -0.025213574657 Eh :: :: -> Gsasa -0.050393715715 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.937954968053 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 291 : : ANC micro-cycles 20 : : degrees of freedom 285 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0044999456671375E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010112 0.010171 0.010221 0.010275 0.010386 0.010562 0.010674 0.010703 0.010869 0.010912 0.011284 Highest eigenvalues 2.059451 2.061520 2.064086 2.123071 2.126188 2.129255 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -143.3045351 -0.143305E+03 0.191E-04 0.03 0.0 T 2 -143.3045349 0.233809E-06 0.275E-03 0.03 3.7 T 3 -143.3045351 -0.232964E-06 0.139E-04 0.03 73.1 T 4 -143.3045351 -0.125300E-08 0.958E-05 0.03 106.0 T SCC iter. ... 0 min, 0.048 sec gradient ... 0 min, 0.047 sec * total energy : -141.3606976 Eh change -0.2720887E-07 Eh gradient norm : 0.0848950 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3396113 α lambda -0.1853264E-01 maximum displ.: 0.0820579 α in ANC's #164, #151, #152, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -143.3941041 -0.143394E+03 0.687E-01 0.01 0.0 T 2 -143.2599092 0.134195E+00 0.276E+00 0.81 1.0 T 3 -143.3465370 -0.866278E-01 0.135E+00 0.23 1.0 T 4 -143.3927813 -0.462444E-01 0.651E-01 0.08 1.0 T 5 -143.3956066 -0.282529E-02 0.572E-01 0.03 1.0 T 6 -143.4017961 -0.618943E-02 0.433E-01 0.06 1.0 T 7 -143.4057324 -0.393632E-02 0.372E-01 0.04 1.0 T 8 -143.4068850 -0.115260E-02 0.366E-01 0.04 1.0 T 9 -143.4116990 -0.481405E-02 0.702E-02 0.03 1.0 T 10 -143.4112803 0.418721E-03 0.127E-01 0.02 1.0 T 11 -143.4116946 -0.414335E-03 0.612E-02 0.03 1.0 T 12 -143.4118206 -0.125943E-03 0.101E-02 0.03 1.0 T 13 -143.4118077 0.129125E-04 0.214E-02 0.03 1.0 T 14 -143.4118203 -0.126573E-04 0.101E-02 0.03 1.0 T 15 -143.4118229 -0.258891E-05 0.512E-03 0.03 2.0 T 16 -143.4118231 -0.206225E-06 0.453E-03 0.03 2.2 T 17 -143.4118238 -0.690076E-06 0.664E-04 0.03 15.3 T 18 -143.4118238 -0.113024E-07 0.321E-04 0.03 31.6 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.047 sec * total energy : -141.3737471 Eh change -0.1304946E-01 Eh gradient norm : 0.0352492 Eh/α predicted -0.1033635E-01 ( -20.79%) displ. norm : 0.3816004 α lambda -0.7361256E-02 maximum displ.: 0.1135121 α in ANC's #20, #19, #21, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -143.4571086 -0.143457E+03 0.611E-01 0.01 0.0 T 2 -143.3251888 0.131920E+00 0.262E+00 0.62 1.0 T 3 -143.4279405 -0.102752E+00 0.105E+00 0.09 1.0 T 4 -143.4569123 -0.289718E-01 0.621E-01 0.06 1.0 T 5 -143.4581948 -0.128249E-02 0.556E-01 0.01 1.0 T 6 -143.4561776 0.201722E-02 0.553E-01 0.07 1.0 T 7 -143.4690046 -0.128270E-01 0.125E-01 0.03 1.0 T 8 -143.4687317 0.272885E-03 0.139E-01 0.04 1.0 T 9 -143.4712537 -0.252206E-02 0.341E-02 0.02 1.0 T 10 -143.4713537 -0.999688E-04 0.206E-02 0.02 1.0 T 11 -143.4713075 0.462386E-04 0.442E-02 0.02 1.0 T 12 -143.4713378 -0.303168E-04 0.283E-02 0.02 1.0 T 13 -143.4713621 -0.243077E-04 0.160E-02 0.02 1.0 T 14 -143.4713721 -0.998505E-05 0.578E-03 0.02 1.8 T 15 -143.4713731 -0.976674E-06 0.235E-03 0.02 4.3 T 16 -143.4713732 -0.147048E-06 0.689E-04 0.02 14.7 T 17 -143.4713733 -0.513830E-07 0.400E-04 0.02 25.4 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.047 sec * total energy : -141.3785797 Eh change -0.4832581E-02 Eh gradient norm : 0.0197259 Eh/α predicted -0.4220732E-02 ( -12.66%) displ. norm : 0.3674328 α lambda -0.2681922E-02 maximum displ.: 0.1325008 α in ANC's #20, #19, #21, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -143.4741917 -0.143474E+03 0.451E-01 0.01 0.0 T 2 -143.3496653 0.124526E+00 0.238E+00 0.46 1.0 T 3 -143.4628549 -0.113190E+00 0.647E-01 0.03 1.0 T 4 -143.4804375 -0.175826E-01 0.155E-01 0.02 1.0 T 5 -143.4794281 0.100944E-02 0.243E-01 0.02 1.0 T 6 -143.4814661 -0.203807E-02 0.115E-01 0.03 1.0 T 7 -143.4796477 0.181842E-02 0.256E-01 0.03 1.0 T 8 -143.4821435 -0.249580E-02 0.258E-02 0.02 1.0 T 9 -143.4821901 -0.465659E-04 0.173E-02 0.02 1.0 T 10 -143.4822148 -0.247079E-04 0.172E-02 0.02 1.0 T 11 -143.4822001 0.147165E-04 0.259E-02 0.02 1.0 T 12 -143.4822205 -0.204545E-04 0.108E-02 0.02 1.0 T 13 -143.4822249 -0.438415E-05 0.392E-03 0.02 2.6 T 14 -143.4822251 -0.201511E-06 0.353E-03 0.02 2.9 T 15 -143.4822254 -0.303282E-06 0.194E-03 0.02 5.2 T 16 -143.4822255 -0.128147E-06 0.420E-04 0.02 24.2 T 17 -143.4822255 -0.584134E-08 0.277E-04 0.02 36.7 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.047 sec * total energy : -141.3805830 Eh change -0.2003358E-02 Eh gradient norm : 0.0196242 Eh/α predicted -0.1522010E-02 ( -24.03%) displ. norm : 0.4430028 α lambda -0.2105913E-02 maximum displ.: 0.1641432 α in ANC's #17, #20, #21, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -143.4737696 -0.143474E+03 0.335E-01 0.02 0.0 T 2 -143.3551476 0.118622E+00 0.216E+00 0.31 1.0 T 3 -143.4667184 -0.111571E+00 0.326E-01 0.04 1.0 T 4 -143.4760830 -0.936467E-02 0.231E-01 0.03 1.0 T 5 -143.4758492 0.233811E-03 0.187E-01 0.01 1.0 T 6 -143.4766635 -0.814275E-03 0.152E-01 0.04 1.0 T 7 -143.4776896 -0.102608E-02 0.134E-01 0.02 1.0 T 8 -143.4783860 -0.696361E-03 0.190E-02 0.02 1.0 T 9 -143.4783842 0.178207E-05 0.170E-02 0.02 1.0 T 10 -143.4783900 -0.578054E-05 0.118E-02 0.02 1.0 T 11 -143.4783941 -0.417342E-05 0.662E-03 0.02 1.5 T 12 -143.4783956 -0.147506E-05 0.128E-03 0.02 7.9 T 13 -143.4783954 0.176388E-06 0.250E-03 0.02 4.1 T 14 -143.4783956 -0.206240E-06 0.684E-04 0.02 14.9 T 15 -143.4783956 -0.172146E-07 0.177E-04 0.02 57.5 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.047 sec * total energy : -141.3820912 Eh change -0.1508156E-02 Eh gradient norm : 0.0114573 Eh/α predicted -0.1259608E-02 ( -16.48%) displ. norm : 0.4040992 α lambda -0.1089617E-02 maximum displ.: 0.1572091 α in ANC's #17, #21, #20, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -143.4711679 -0.143471E+03 0.191E-01 0.02 0.0 T 2 -143.3804890 0.906789E-01 0.174E+00 0.15 1.0 T 3 -143.4654717 -0.849827E-01 0.224E-01 0.05 1.0 T 4 -143.4715764 -0.610474E-02 0.105E-01 0.02 1.0 T 5 -143.4706662 0.910274E-03 0.109E-01 0.04 1.0 T 6 -143.4722607 -0.159453E-02 0.512E-02 0.02 1.0 T 7 -143.4725725 -0.311777E-03 0.153E-02 0.02 1.0 T 8 -143.4725765 -0.406937E-05 0.837E-03 0.02 1.2 T 9 -143.4725771 -0.549811E-06 0.405E-03 0.02 2.5 T 10 -143.4725777 -0.570162E-06 0.169E-03 0.02 6.0 T 11 -143.4725778 -0.983598E-07 0.116E-03 0.02 8.8 T 12 -143.4725776 0.144819E-06 0.201E-03 0.02 5.0 T 13 -143.4725778 -0.168120E-06 0.226E-04 0.02 44.9 T 14 -143.4725778 0.128577E-08 0.313E-04 0.02 32.4 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.047 sec * total energy : -141.3828862 Eh change -0.7949882E-03 Eh gradient norm : 0.0079787 Eh/α predicted -0.6337796E-03 ( -20.28%) displ. norm : 0.3955940 α lambda -0.7052482E-03 maximum displ.: 0.1494211 α in ANC's #17, #13, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -143.4703657 -0.143470E+03 0.728E-02 0.02 0.0 T 2 -143.4651572 0.520857E-02 0.273E-01 0.04 1.0 T 3 -143.4701275 -0.497028E-02 0.862E-02 0.02 1.0 T 4 -143.4693106 0.816812E-03 0.897E-02 0.04 1.0 T 5 -143.4693492 -0.385870E-04 0.842E-02 0.02 1.0 T 6 -143.4701706 -0.821371E-03 0.688E-02 0.02 1.0 T 7 -143.4704323 -0.261729E-03 0.291E-02 0.02 1.0 T 8 -143.4704855 -0.531377E-04 0.777E-03 0.02 1.3 T 9 -143.4704877 -0.223666E-05 0.290E-03 0.02 3.5 T 10 -143.4704879 -0.166022E-06 0.330E-03 0.02 3.1 T 11 -143.4704882 -0.350703E-06 0.160E-03 0.02 6.4 T 12 -143.4704883 -0.664514E-07 0.819E-04 0.02 12.4 T 13 -143.4704883 0.919215E-09 0.849E-04 0.02 12.0 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.047 sec * total energy : -141.3834044 Eh change -0.5182137E-03 Eh gradient norm : 0.0058573 Eh/α predicted -0.4078347E-03 ( -21.30%) displ. norm : 0.4077394 α lambda -0.5204552E-03 maximum displ.: 0.1524657 α in ANC's #13, #17, #8, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -143.4703015 -0.143470E+03 0.163E-01 0.02 0.0 T 2 -143.4595963 0.107052E-01 0.661E-01 0.03 1.0 T 3 -143.4677427 -0.814642E-02 0.290E-01 0.03 1.0 T 4 -143.4682235 -0.480805E-03 0.207E-01 0.03 1.0 T 5 -143.4671088 0.111470E-02 0.323E-01 0.03 1.0 T 6 -143.4702826 -0.317378E-02 0.921E-02 0.03 1.0 T 7 -143.4699514 0.331172E-03 0.130E-01 0.01 1.0 T 8 -143.4713109 -0.135949E-02 0.522E-02 0.02 1.0 T 9 -143.4714353 -0.124377E-03 0.550E-03 0.02 1.8 T 10 -143.4714351 0.211136E-06 0.746E-03 0.02 1.4 T 11 -143.4714345 0.552387E-06 0.896E-03 0.02 1.1 T 12 -143.4714374 -0.281817E-05 0.238E-03 0.02 4.3 T 13 -143.4714375 -0.133673E-06 0.173E-03 0.02 5.9 T 14 -143.4714376 -0.784132E-07 0.426E-04 0.02 23.8 T 15 -143.4714376 -0.106879E-07 0.181E-04 0.02 56.0 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.047 sec * total energy : -141.3837782 Eh change -0.3738243E-03 Eh gradient norm : 0.0063871 Eh/α predicted -0.3034925E-03 ( -18.81%) displ. norm : 0.3977042 α lambda -0.4623686E-03 maximum displ.: 0.1483409 α in ANC's #13, #6, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -143.4710476 -0.143471E+03 0.336E-01 0.03 0.0 T 2 -143.4479111 0.231365E-01 0.115E+00 0.01 1.0 T 3 -143.4626049 -0.146938E-01 0.493E-01 0.08 1.0 T 4 -143.4580077 0.459723E-02 0.460E-01 0.04 1.0 T 5 -143.4731633 -0.151556E-01 0.221E-01 0.03 1.0 T 6 -143.4755943 -0.243104E-02 0.849E-02 0.03 1.0 T 7 -143.4732885 0.230583E-02 0.266E-01 0.03 1.0 T 8 -143.4759157 -0.262723E-02 0.374E-02 0.02 1.0 T 9 -143.4758274 0.882862E-04 0.601E-02 0.02 1.0 T 10 -143.4759282 -0.100772E-03 0.339E-02 0.02 1.0 T 11 -143.4759576 -0.294147E-04 0.180E-02 0.02 1.0 T 12 -143.4759663 -0.865875E-05 0.910E-03 0.02 1.1 T 13 -143.4759686 -0.231604E-05 0.456E-03 0.02 2.2 T 14 -143.4759694 -0.810146E-06 0.262E-04 0.02 38.7 T 15 -143.4759694 -0.160770E-08 0.200E-04 0.02 50.7 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.047 sec * total energy : -141.3840341 Eh change -0.2558635E-03 Eh gradient norm : 0.0105241 Eh/α predicted -0.2677813E-03 ( 4.66%) displ. norm : 0.3172614 α lambda -0.3256787E-03 maximum displ.: 0.1136971 α in ANC's #6, #8, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -143.4779679 -0.143478E+03 0.619E-02 0.02 0.0 T 2 -143.4734455 0.452237E-02 0.368E-01 0.03 1.0 T 3 -143.4773951 -0.394952E-02 0.124E-01 0.02 1.0 T 4 -143.4763984 0.996690E-03 0.184E-01 0.03 1.0 T 5 -143.4774778 -0.107945E-02 0.994E-02 0.02 1.0 T 6 -143.4771722 0.305603E-03 0.797E-02 0.04 1.0 T 7 -143.4776840 -0.511738E-03 0.963E-02 0.02 1.0 T 8 -143.4781085 -0.424573E-03 0.705E-03 0.02 1.4 T 9 -143.4781038 0.476948E-05 0.113E-02 0.02 1.0 T 10 -143.4781093 -0.550748E-05 0.261E-03 0.02 3.9 T 11 -143.4781095 -0.229887E-06 0.700E-04 0.02 14.5 T 12 -143.4781095 -0.113288E-07 0.542E-04 0.02 18.7 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.047 sec * total energy : -141.3842320 Eh change -0.1979488E-03 Eh gradient norm : 0.0040318 Eh/α predicted -0.1792395E-03 ( -9.45%) displ. norm : 0.2076800 α lambda -0.1853106E-03 maximum displ.: 0.0809122 α in ANC's #6, #7, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -143.4795776 -0.143480E+03 0.423E-02 0.02 0.0 T 2 -143.4731354 0.644227E-02 0.439E-01 0.03 1.0 T 3 -143.4796032 -0.646788E-02 0.203E-02 0.02 1.0 T 4 -143.4791450 0.458202E-03 0.530E-02 0.03 1.0 T 5 -143.4795416 -0.396585E-03 0.266E-02 0.02 1.0 T 6 -143.4796168 -0.752183E-04 0.125E-02 0.02 1.0 T 7 -143.4796142 0.263562E-05 0.992E-03 0.02 1.0 T 8 -143.4796266 -0.124202E-04 0.229E-03 0.02 4.4 T 9 -143.4796268 -0.204537E-06 0.126E-03 0.02 8.0 T 10 -143.4796269 -0.345012E-07 0.462E-04 0.02 22.0 T 11 -143.4796269 0.436677E-08 0.522E-04 0.02 19.5 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -141.3843787 Eh change -0.1466706E-03 Eh gradient norm : 0.0034767 Eh/α predicted -0.9665229E-04 ( -34.10%) displ. norm : 0.3159218 α lambda -0.2355354E-03 maximum displ.: 0.1241606 α in ANC's #6, #7, #8, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -143.4781936 -0.143478E+03 0.106E-01 0.03 0.0 T 2 -143.4211545 0.570391E-01 0.127E+00 0.10 1.0 T 3 -143.4782570 -0.571024E-01 0.936E-02 0.03 1.0 T 4 -143.4774130 0.843995E-03 0.106E-01 0.02 1.0 T 5 -143.4779030 -0.489992E-03 0.886E-02 0.04 1.0 T 6 -143.4784543 -0.551334E-03 0.580E-02 0.02 1.0 T 7 -143.4786290 -0.174677E-03 0.227E-02 0.03 1.0 T 8 -143.4786525 -0.235389E-04 0.128E-02 0.03 1.0 T 9 -143.4786610 -0.845972E-05 0.214E-03 0.03 4.7 T 10 -143.4786607 0.248555E-06 0.274E-03 0.03 3.7 T 11 -143.4786610 -0.294849E-06 0.426E-04 0.03 23.8 T 12 -143.4786610 0.288011E-08 0.566E-04 0.03 18.0 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.047 sec * total energy : -141.3845430 Eh change -0.1642938E-03 Eh gradient norm : 0.0036220 Eh/α predicted -0.1295320E-03 ( -21.16%) displ. norm : 0.2837440 α lambda -0.1327285E-03 maximum displ.: 0.1203924 α in ANC's #6, #7, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -143.4762577 -0.143476E+03 0.826E-02 0.03 0.0 T 2 -143.4363039 0.399539E-01 0.104E+00 0.08 1.0 T 3 -143.4763406 -0.400368E-01 0.682E-02 0.03 1.0 T 4 -143.4763639 -0.233195E-04 0.523E-02 0.03 1.0 T 5 -143.4757069 0.657022E-03 0.831E-02 0.02 1.0 T 6 -143.4764072 -0.700335E-03 0.409E-02 0.03 1.0 T 7 -143.4764976 -0.903398E-04 0.261E-02 0.02 1.0 T 8 -143.4765437 -0.461109E-04 0.869E-03 0.03 1.2 T 9 -143.4765475 -0.381590E-05 0.366E-03 0.03 2.8 T 10 -143.4765479 -0.425845E-06 0.156E-03 0.03 6.5 T 11 -143.4765480 -0.196939E-07 0.124E-03 0.03 8.2 T 12 -143.4765480 -0.654127E-07 0.305E-04 0.03 33.3 T 13 -143.4765480 -0.478622E-09 0.143E-04 0.03 71.2 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.047 sec * total energy : -141.3846456 Eh change -0.1025794E-03 Eh gradient norm : 0.0037594 Eh/α predicted -0.7172230E-04 ( -30.08%) displ. norm : 0.3151799 α lambda -0.1435907E-03 maximum displ.: 0.1369604 α in ANC's #6, #7, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -143.4749722 -0.143475E+03 0.860E-02 0.03 0.0 T 2 -143.4309723 0.439999E-01 0.107E+00 0.08 1.0 T 3 -143.4749610 -0.439887E-01 0.820E-02 0.03 1.0 T 4 -143.4747688 0.192207E-03 0.697E-02 0.02 1.0 T 5 -143.4744727 0.296126E-03 0.806E-02 0.04 1.0 T 6 -143.4750024 -0.529736E-03 0.596E-02 0.02 1.0 T 7 -143.4752551 -0.252683E-03 0.285E-02 0.03 1.0 T 8 -143.4752995 -0.443931E-04 0.799E-03 0.03 1.3 T 9 -143.4753033 -0.381370E-05 0.257E-03 0.03 3.9 T 10 -143.4753034 -0.755503E-07 0.183E-03 0.03 5.5 T 11 -143.4753035 -0.838537E-07 0.121E-03 0.03 8.4 T 12 -143.4753035 -0.506964E-07 0.397E-04 0.03 25.6 T 13 -143.4753035 -0.297428E-08 0.117E-04 0.03 86.9 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.047 sec * total energy : -141.3847616 Eh change -0.1160154E-03 Eh gradient norm : 0.0035670 Eh/α predicted -0.7892837E-04 ( -31.97%) displ. norm : 0.3836056 α lambda -0.1656433E-03 maximum displ.: 0.1693164 α in ANC's #6, #7, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -143.4746171 -0.143475E+03 0.758E-02 0.03 0.0 T 2 -143.4421661 0.324510E-01 0.893E-01 0.06 1.0 T 3 -143.4745372 -0.323711E-01 0.766E-02 0.03 1.0 T 4 -143.4742240 0.313228E-03 0.780E-02 0.03 1.0 T 5 -143.4738489 0.375094E-03 0.983E-02 0.02 1.0 T 6 -143.4739073 -0.583615E-04 0.868E-02 0.04 1.0 T 7 -143.4747872 -0.879935E-03 0.383E-02 0.03 1.0 T 8 -143.4748535 -0.662591E-04 0.599E-03 0.03 1.7 T 9 -143.4748557 -0.227879E-05 0.230E-03 0.03 4.4 T 10 -143.4748558 -0.567386E-07 0.147E-03 0.03 6.9 T 11 -143.4748559 -0.661141E-07 0.743E-04 0.03 13.7 T 12 -143.4748559 -0.190641E-07 0.325E-04 0.03 31.2 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.047 sec * total energy : -141.3848930 Eh change -0.1314411E-03 Eh gradient norm : 0.0036393 Eh/α predicted -0.9501103E-04 ( -27.72%) displ. norm : 0.4079937 α lambda -0.1558607E-03 maximum displ.: 0.1820641 α in ANC's #6, #7, #2, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -143.4754834 -0.143475E+03 0.590E-02 0.03 0.0 T 2 -143.4615671 0.139163E-01 0.566E-01 0.04 1.0 T 3 -143.4753151 -0.137480E-01 0.675E-02 0.03 1.0 T 4 -143.4744141 0.900977E-03 0.999E-02 0.04 1.0 T 5 -143.4741161 0.298082E-03 0.119E-01 0.01 1.0 T 6 -143.4745976 -0.481573E-03 0.977E-02 0.04 1.0 T 7 -143.4755037 -0.906013E-03 0.438E-02 0.03 1.0 T 8 -143.4755927 -0.890315E-04 0.794E-03 0.03 1.3 T 9 -143.4755945 -0.178802E-05 0.272E-03 0.03 3.7 T 10 -143.4755948 -0.342272E-06 0.948E-04 0.03 10.7 T 11 -143.4755948 -0.274370E-07 0.721E-04 0.03 14.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -141.3850147 Eh change -0.1216328E-03 Eh gradient norm : 0.0037510 Eh/α predicted -0.9090472E-04 ( -25.26%) displ. norm : 0.3843543 α lambda -0.1390971E-03 maximum displ.: 0.1719531 α in ANC's #6, #7, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -143.4771739 -0.143477E+03 0.450E-02 0.03 0.0 T 2 -143.4747139 0.245996E-02 0.225E-01 0.03 1.0 T 3 -143.4770838 -0.236988E-02 0.399E-02 0.02 1.0 T 4 -143.4755856 0.149823E-02 0.113E-01 0.05 1.0 T 5 -143.4757672 -0.181666E-03 0.127E-01 0.01 1.0 T 6 -143.4764708 -0.703585E-03 0.917E-02 0.04 1.0 T 7 -143.4771195 -0.648660E-03 0.420E-02 0.03 1.0 T 8 -143.4771933 -0.738575E-04 0.154E-02 0.03 1.0 T 9 -143.4772026 -0.923166E-05 0.585E-03 0.03 1.7 T 10 -143.4772040 -0.145158E-05 0.232E-03 0.03 4.4 T 11 -143.4772043 -0.299862E-06 0.564E-04 0.03 18.0 T 12 -143.4772043 -0.477115E-08 0.358E-04 0.03 28.3 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.047 sec * total energy : -141.3851249 Eh change -0.1102466E-03 Eh gradient norm : 0.0033400 Eh/α predicted -0.7982808E-04 ( -27.59%) displ. norm : 0.3947720 α lambda -0.1404612E-03 maximum displ.: 0.1749178 α in ANC's #6, #7, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -143.4787881 -0.143479E+03 0.449E-02 0.03 0.0 T 2 -143.4779666 0.821512E-03 0.117E-01 0.02 1.0 T 3 -143.4787835 -0.816925E-03 0.418E-02 0.03 1.0 T 4 -143.4776109 0.117258E-02 0.106E-01 0.04 1.0 T 5 -143.4769988 0.612100E-03 0.140E-01 0.01 1.0 T 6 -143.4781152 -0.111638E-02 0.843E-02 0.04 1.0 T 7 -143.4787177 -0.602540E-03 0.410E-02 0.03 1.0 T 8 -143.4787967 -0.789524E-04 0.110E-02 0.03 1.0 T 9 -143.4788019 -0.521306E-05 0.468E-03 0.03 2.2 T 10 -143.4788029 -0.956461E-06 0.186E-03 0.03 5.5 T 11 -143.4788031 -0.204327E-06 0.820E-04 0.03 12.4 T 12 -143.4788031 -0.244040E-07 0.339E-04 0.03 30.0 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.047 sec * total energy : -141.3852347 Eh change -0.1098440E-03 Eh gradient norm : 0.0026018 Eh/α predicted -0.8118124E-04 ( -26.09%) displ. norm : 0.3813099 α lambda -0.1224335E-03 maximum displ.: 0.1660121 α in ANC's #6, #7, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -143.4793980 -0.143479E+03 0.448E-02 0.03 0.0 T 2 -143.4779226 0.147544E-02 0.161E-01 0.02 1.0 T 3 -143.4793962 -0.147367E-02 0.356E-02 0.03 1.0 T 4 -143.4785369 0.859381E-03 0.826E-02 0.04 1.0 T 5 -143.4776444 0.892426E-03 0.129E-01 0.01 1.0 T 6 -143.4789146 -0.127014E-02 0.749E-02 0.03 1.0 T 7 -143.4793165 -0.401941E-03 0.446E-02 0.03 1.0 T 8 -143.4794146 -0.981263E-04 0.115E-02 0.03 1.0 T 9 -143.4794203 -0.560546E-05 0.396E-03 0.03 2.6 T 10 -143.4794211 -0.882388E-06 0.829E-04 0.03 12.3 T 11 -143.4794211 0.525068E-07 0.122E-03 0.03 8.3 T 12 -143.4794211 -0.668838E-07 0.318E-04 0.03 32.0 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.047 sec * total energy : -141.3853267 Eh change -0.9192783E-04 Eh gradient norm : 0.0024481 Eh/α predicted -0.7012292E-04 ( -23.72%) displ. norm : 0.3181039 α lambda -0.8663069E-04 maximum displ.: 0.1353717 α in ANC's #6, #1, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -143.4790784 -0.143479E+03 0.414E-02 0.03 0.0 T 2 -143.4760517 0.302671E-02 0.257E-01 0.02 1.0 T 3 -143.4790637 -0.301194E-02 0.328E-02 0.02 1.0 T 4 -143.4784221 0.641543E-03 0.668E-02 0.04 1.0 T 5 -143.4783330 0.891043E-04 0.810E-02 0.02 1.0 T 6 -143.4789591 -0.626132E-03 0.520E-02 0.03 1.0 T 7 -143.4790288 -0.696612E-04 0.352E-02 0.03 1.0 T 8 -143.4791086 -0.798151E-04 0.947E-03 0.03 1.1 T 9 -143.4791127 -0.409535E-05 0.199E-03 0.03 5.1 T 10 -143.4791128 -0.125821E-06 0.666E-04 0.03 15.3 T 11 -143.4791128 0.287914E-07 0.856E-04 0.03 11.9 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -141.3853919 Eh change -0.6522191E-04 Eh gradient norm : 0.0025891 Eh/α predicted -0.4770256E-04 ( -26.86%) displ. norm : 0.2677243 α lambda -0.7040490E-04 maximum displ.: 0.1130926 α in ANC's #1, #6, #3, ... * RMSD in coord.: 0.5383567 α energy gain -0.2469430E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0073689214221259E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010135 0.010212 0.010247 0.010325 0.010374 0.010547 0.010729 0.010772 0.010935 0.011040 0.011388 Highest eigenvalues 2.142339 2.144549 2.146062 2.234215 2.238239 2.240940 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -143.4785235 -0.143479E+03 0.390E-02 0.03 0.0 T 2 -143.4751542 0.336923E-02 0.280E-01 0.02 1.0 T 3 -143.4785205 -0.336624E-02 0.310E-02 0.02 1.0 T 4 -143.4780787 0.441789E-03 0.551E-02 0.04 1.0 T 5 -143.4781407 -0.619876E-04 0.566E-02 0.02 1.0 T 6 -143.4785044 -0.363749E-03 0.331E-02 0.03 1.0 T 7 -143.4785214 -0.169547E-04 0.212E-02 0.03 1.0 T 8 -143.4785584 -0.370039E-04 0.570E-03 0.03 1.8 T 9 -143.4785599 -0.147653E-05 0.202E-03 0.03 5.0 T 10 -143.4785600 -0.161557E-06 0.851E-04 0.03 11.9 T 11 -143.4785600 -0.186090E-07 0.533E-04 0.03 19.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -141.3854461 Eh change -0.5417540E-04 Eh gradient norm : 0.0023903 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0383875 α lambda -0.2769015E-04 maximum displ.: 0.0152191 α in ANC's #1, #19, #21, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -143.4784894 -0.143478E+03 0.627E-03 0.03 0.0 T 2 -143.4784386 0.508393E-04 0.218E-02 0.03 1.0 T 3 -143.4784874 -0.488344E-04 0.558E-03 0.03 1.8 T 4 -143.4784743 0.131141E-04 0.159E-02 0.03 1.0 T 5 -143.4784799 -0.559060E-05 0.850E-03 0.03 1.2 T 6 -143.4784839 -0.396965E-05 0.960E-03 0.03 1.1 T 7 -143.4784902 -0.635624E-05 0.160E-03 0.03 6.4 T 8 -143.4784905 -0.258495E-06 0.586E-04 0.03 17.3 T 9 -143.4784905 -0.334589E-08 0.264E-04 0.03 38.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.047 sec * total energy : -141.3854699 Eh change -0.2381071E-04 Eh gradient norm : 0.0013312 Eh/α predicted -0.1400471E-04 ( -41.18%) displ. norm : 0.2216843 α lambda -0.7797330E-04 maximum displ.: 0.0909479 α in ANC's #1, #16, #11, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -143.4776630 -0.143478E+03 0.449E-02 0.03 0.0 T 2 -143.4768802 0.782752E-03 0.162E-01 0.03 1.0 T 3 -143.4773776 -0.497353E-03 0.780E-02 0.03 1.0 T 4 -143.4770937 0.283931E-03 0.747E-02 0.04 1.0 T 5 -143.4772833 -0.189666E-03 0.608E-02 0.02 1.0 T 6 -143.4772843 -0.945402E-06 0.505E-02 0.04 1.0 T 7 -143.4776739 -0.389641E-03 0.132E-02 0.03 1.0 T 8 -143.4776843 -0.103355E-04 0.573E-03 0.03 1.8 T 9 -143.4776855 -0.128283E-05 0.152E-03 0.03 6.7 T 10 -143.4776856 -0.780579E-07 0.943E-04 0.03 10.8 T 11 -143.4776856 0.723878E-08 0.970E-04 0.03 10.5 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.047 sec * total energy : -141.3855016 Eh change -0.3170074E-04 Eh gradient norm : 0.0038336 Eh/α predicted -0.3984036E-04 ( 25.68%) displ. norm : 0.0477138 α lambda -0.4483797E-04 maximum displ.: 0.0202309 α in ANC's #1, #41, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -143.4777485 -0.143478E+03 0.191E-02 0.03 0.0 T 2 -143.4763592 0.138935E-02 0.984E-02 0.05 1.0 T 3 -143.4776335 -0.127439E-02 0.319E-02 0.02 1.0 T 4 -143.4777279 -0.943928E-04 0.273E-02 0.03 1.0 T 5 -143.4777387 -0.108133E-04 0.142E-02 0.03 1.0 T 6 -143.4777378 0.910456E-06 0.206E-02 0.03 1.0 T 7 -143.4777683 -0.304575E-04 0.496E-03 0.03 2.0 T 8 -143.4777679 0.429461E-06 0.531E-03 0.03 1.9 T 9 -143.4777696 -0.173158E-05 0.551E-04 0.03 18.4 T 10 -143.4777696 0.175234E-08 0.714E-04 0.03 14.2 T 11 -143.4777696 -0.148079E-07 0.456E-04 0.03 22.3 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.047 sec * total energy : -141.3855249 Eh change -0.2330043E-04 Eh gradient norm : 0.0027082 Eh/α predicted -0.2247025E-04 ( -3.56%) displ. norm : 0.0332709 α lambda -0.2501047E-04 maximum displ.: 0.0115152 α in ANC's #1, #14, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -143.4782338 -0.143478E+03 0.125E-02 0.03 0.0 T 2 -143.4776536 0.580140E-03 0.115E-01 0.03 1.0 T 3 -143.4782350 -0.581349E-03 0.907E-03 0.03 1.1 T 4 -143.4782068 0.281847E-04 0.144E-02 0.03 1.0 T 5 -143.4782211 -0.143167E-04 0.125E-02 0.03 1.0 T 6 -143.4782302 -0.912149E-05 0.111E-02 0.03 1.0 T 7 -143.4782406 -0.104195E-04 0.205E-03 0.03 5.0 T 8 -143.4782406 0.301768E-07 0.158E-03 0.03 6.4 T 9 -143.4782408 -0.148226E-06 0.207E-04 0.03 48.9 T 10 -143.4782408 -0.155029E-08 0.172E-04 0.03 59.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.047 sec * total energy : -141.3855436 Eh change -0.1873353E-04 Eh gradient norm : 0.0010679 Eh/α predicted -0.1251949E-04 ( -33.17%) displ. norm : 0.1260660 α lambda -0.2655972E-04 maximum displ.: 0.0652560 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -143.4787108 -0.143479E+03 0.303E-02 0.03 0.0 T 2 -143.4761939 0.251691E-02 0.249E-01 0.03 1.0 T 3 -143.4786845 -0.249058E-02 0.262E-02 0.03 1.0 T 4 -143.4786068 0.776359E-04 0.293E-02 0.03 1.0 T 5 -143.4786527 -0.458484E-04 0.233E-02 0.02 1.0 T 6 -143.4786899 -0.372381E-04 0.183E-02 0.03 1.0 T 7 -143.4787388 -0.488278E-04 0.419E-03 0.03 2.4 T 8 -143.4787392 -0.479229E-06 0.207E-03 0.03 4.9 T 9 -143.4787393 -0.102583E-06 0.850E-04 0.03 12.0 T 10 -143.4787394 -0.416198E-07 0.239E-04 0.03 42.5 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.047 sec * total energy : -141.3855673 Eh change -0.2367245E-04 Eh gradient norm : 0.0018724 Eh/α predicted -0.1338053E-04 ( -43.48%) displ. norm : 0.1373509 α lambda -0.1688561E-04 maximum displ.: 0.0727232 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -143.4785957 -0.143479E+03 0.203E-02 0.03 0.0 T 2 -143.4783248 0.270898E-03 0.917E-02 0.03 1.0 T 3 -143.4785438 -0.219006E-03 0.319E-02 0.03 1.0 T 4 -143.4785133 0.305567E-04 0.265E-02 0.03 1.0 T 5 -143.4785121 0.112989E-05 0.273E-02 0.02 1.0 T 6 -143.4785396 -0.274415E-04 0.213E-02 0.03 1.0 T 7 -143.4785997 -0.601729E-04 0.368E-03 0.03 2.8 T 8 -143.4786005 -0.753054E-06 0.120E-03 0.03 8.4 T 9 -143.4786006 -0.584345E-07 0.239E-04 0.03 42.4 T 10 -143.4786006 -0.156655E-08 0.141E-04 0.03 71.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.047 sec * total energy : -141.3855891 Eh change -0.2178588E-04 Eh gradient norm : 0.0017428 Eh/α predicted -0.8514135E-05 ( -60.92%) displ. norm : 0.2367921 α lambda -0.2870197E-04 maximum displ.: 0.1269447 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -143.4783583 -0.143478E+03 0.264E-02 0.03 0.0 T 2 -143.4782013 0.156945E-03 0.675E-02 0.02 1.0 T 3 -143.4782342 -0.328376E-04 0.438E-02 0.03 1.0 T 4 -143.4782305 0.361572E-05 0.327E-02 0.02 1.0 T 5 -143.4780120 0.218562E-03 0.577E-02 0.04 1.0 T 6 -143.4783151 -0.303085E-03 0.180E-02 0.03 1.0 T 7 -143.4783594 -0.443208E-04 0.557E-03 0.03 1.8 T 8 -143.4783624 -0.298166E-05 0.147E-03 0.03 6.9 T 9 -143.4783624 -0.718025E-07 0.471E-04 0.03 21.6 T 10 -143.4783625 -0.805161E-08 0.241E-04 0.03 42.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.047 sec * total energy : -141.3856212 Eh change -0.3208925E-04 Eh gradient norm : 0.0008042 Eh/α predicted -0.1470936E-04 ( -54.16%) displ. norm : 0.2288664 α lambda -0.2149958E-04 maximum displ.: 0.1269330 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -143.4781950 -0.143478E+03 0.265E-02 0.03 0.0 T 2 -143.4774975 0.697481E-03 0.137E-01 0.03 1.0 T 3 -143.4781728 -0.675312E-03 0.283E-02 0.03 1.0 T 4 -143.4780484 0.124472E-03 0.333E-02 0.03 1.0 T 5 -143.4779504 0.979592E-04 0.389E-02 0.02 1.0 T 6 -143.4781820 -0.231560E-03 0.135E-02 0.03 1.0 T 7 -143.4782039 -0.219379E-04 0.379E-03 0.03 2.7 T 8 -143.4782049 -0.100315E-05 0.165E-03 0.03 6.1 T 9 -143.4782050 -0.137133E-06 0.314E-04 0.03 32.3 T 10 -143.4782050 0.445212E-08 0.381E-04 0.03 26.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.047 sec * total energy : -141.3856456 Eh change -0.2444391E-04 Eh gradient norm : 0.0008689 Eh/α predicted -0.1100228E-04 ( -54.99%) displ. norm : 0.2088935 α lambda -0.1926586E-04 maximum displ.: 0.1181459 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -143.4783048 -0.143478E+03 0.275E-02 0.03 0.0 T 2 -143.4764384 0.186640E-02 0.209E-01 0.03 1.0 T 3 -143.4783147 -0.187632E-02 0.152E-02 0.03 1.0 T 4 -143.4780176 0.297140E-03 0.430E-02 0.04 1.0 T 5 -143.4782318 -0.214209E-03 0.302E-02 0.02 1.0 T 6 -143.4783148 -0.830027E-04 0.129E-02 0.03 1.0 T 7 -143.4783227 -0.797973E-05 0.757E-03 0.03 1.3 T 8 -143.4783268 -0.408570E-05 0.197E-03 0.03 5.1 T 9 -143.4783270 -0.152467E-06 0.139E-03 0.03 7.3 T 10 -143.4783271 -0.898478E-07 0.264E-04 0.03 38.5 T 11 -143.4783271 0.273474E-09 0.284E-04 0.03 35.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.047 sec * total energy : -141.3856698 Eh change -0.2420525E-04 Eh gradient norm : 0.0008994 Eh/α predicted -0.9820023E-05 ( -59.43%) displ. norm : 0.2523358 α lambda -0.2455635E-04 maximum displ.: 0.1433203 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -143.4784791 -0.143478E+03 0.398E-02 0.03 0.0 T 2 -143.4718189 0.666021E-02 0.382E-01 0.03 1.0 T 3 -143.4784852 -0.666632E-02 0.296E-02 0.03 1.0 T 4 -143.4781028 0.382355E-03 0.552E-02 0.04 1.0 T 5 -143.4781996 -0.967193E-04 0.546E-02 0.02 1.0 T 6 -143.4783576 -0.158028E-03 0.409E-02 0.03 1.0 T 7 -143.4785284 -0.170839E-03 0.175E-02 0.03 1.0 T 8 -143.4785432 -0.147571E-04 0.211E-03 0.03 4.8 T 9 -143.4785435 -0.311096E-06 0.108E-03 0.03 9.4 T 10 -143.4785435 -0.184929E-07 0.462E-04 0.03 22.0 T 11 -143.4785435 -0.503104E-08 0.234E-04 0.03 43.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -141.3856998 Eh change -0.2999396E-04 Eh gradient norm : 0.0007592 Eh/α predicted -0.1262735E-04 ( -57.90%) displ. norm : 0.2931397 α lambda -0.2446326E-04 maximum displ.: 0.1684752 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -143.4783374 -0.143478E+03 0.478E-02 0.03 0.0 T 2 -143.4687294 0.960799E-02 0.458E-01 0.03 1.0 T 3 -143.4783678 -0.963843E-02 0.316E-02 0.03 1.0 T 4 -143.4779908 0.377066E-03 0.630E-02 0.04 1.0 T 5 -143.4777973 0.193418E-03 0.720E-02 0.02 1.0 T 6 -143.4780875 -0.290182E-03 0.519E-02 0.04 1.0 T 7 -143.4784059 -0.318325E-03 0.201E-02 0.03 1.0 T 8 -143.4784252 -0.193341E-04 0.221E-03 0.03 4.6 T 9 -143.4784255 -0.276165E-06 0.155E-03 0.03 6.5 T 10 -143.4784255 -0.571928E-07 0.535E-04 0.03 19.0 T 11 -143.4784255 -0.716403E-08 0.342E-04 0.03 29.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.047 sec * total energy : -141.3857277 Eh change -0.2794035E-04 Eh gradient norm : 0.0007622 Eh/α predicted -0.1269994E-04 ( -54.55%) displ. norm : 0.2820781 α lambda -0.2056842E-04 maximum displ.: 0.1642889 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -143.4783748 -0.143478E+03 0.424E-02 0.03 0.0 T 2 -143.4729085 0.546633E-02 0.349E-01 0.03 1.0 T 3 -143.4784093 -0.550080E-02 0.225E-02 0.03 1.0 T 4 -143.4779093 0.500009E-03 0.681E-02 0.04 1.0 T 5 -143.4778942 0.150161E-04 0.675E-02 0.02 1.0 T 6 -143.4782408 -0.346568E-03 0.413E-02 0.03 1.0 T 7 -143.4784177 -0.176854E-03 0.161E-02 0.03 1.0 T 8 -143.4784300 -0.123272E-04 0.241E-03 0.03 4.2 T 9 -143.4784303 -0.345788E-06 0.147E-03 0.03 6.9 T 10 -143.4784304 -0.397409E-07 0.454E-04 0.03 22.4 T 11 -143.4784304 0.253937E-08 0.445E-04 0.03 22.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.047 sec * total energy : -141.3857521 Eh change -0.2432419E-04 Eh gradient norm : 0.0008453 Eh/α predicted -0.1065165E-04 ( -56.21%) displ. norm : 0.3166743 α lambda -0.2362907E-04 maximum displ.: 0.1855803 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -143.4784821 -0.143478E+03 0.414E-02 0.03 0.0 T 2 -143.4761360 0.234608E-02 0.236E-01 0.03 1.0 T 3 -143.4784993 -0.236324E-02 0.226E-02 0.03 1.0 T 4 -143.4775605 0.938742E-03 0.797E-02 0.05 1.0 T 5 -143.4781556 -0.595085E-03 0.546E-02 0.02 1.0 T 6 -143.4784648 -0.309140E-03 0.235E-02 0.03 1.0 T 7 -143.4784987 -0.339720E-04 0.139E-02 0.03 1.0 T 8 -143.4785094 -0.106477E-04 0.312E-03 0.03 3.2 T 9 -143.4785098 -0.391371E-06 0.134E-03 0.03 7.6 T 10 -143.4785099 -0.740292E-07 0.369E-04 0.03 27.5 T 11 -143.4785099 -0.211736E-08 0.279E-04 0.03 36.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -141.3857827 Eh change -0.3063025E-04 Eh gradient norm : 0.0007963 Eh/α predicted -0.1234399E-04 ( -59.70%) displ. norm : 0.4478781 α lambda -0.3537298E-04 maximum displ.: 0.2626930 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -143.4780660 -0.143478E+03 0.520E-02 0.03 0.0 T 2 -143.4774209 0.645022E-03 0.130E-01 0.03 1.0 T 3 -143.4777829 -0.361921E-03 0.723E-02 0.02 1.0 T 4 -143.4766528 0.113002E-02 0.956E-02 0.05 1.0 T 5 -143.4769525 -0.299683E-03 0.845E-02 0.01 1.0 T 6 -143.4780570 -0.110452E-02 0.127E-02 0.03 1.0 T 7 -143.4780711 -0.140692E-04 0.699E-03 0.03 1.5 T 8 -143.4780754 -0.424576E-05 0.337E-03 0.03 3.0 T 9 -143.4780759 -0.506507E-06 0.159E-03 0.03 6.4 T 10 -143.4780759 -0.544886E-07 0.996E-04 0.03 10.2 T 11 -143.4780760 -0.374166E-07 0.698E-04 0.03 14.5 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.047 sec * total energy : -141.3858271 Eh change -0.4438233E-04 Eh gradient norm : 0.0008868 Eh/α predicted -0.1926438E-04 ( -56.59%) displ. norm : 0.5101552 α lambda -0.3724658E-04 maximum displ.: 0.3001518 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -143.4777941 -0.143478E+03 0.586E-02 0.03 0.0 T 2 -143.4772996 0.494457E-03 0.117E-01 0.03 1.0 T 3 -143.4776573 -0.357698E-03 0.745E-02 0.03 1.0 T 4 -143.4771842 0.473148E-03 0.752E-02 0.02 1.0 T 5 -143.4746648 0.251933E-02 0.136E-01 0.06 1.0 T 6 -143.4777724 -0.310753E-02 0.249E-02 0.03 1.0 T 7 -143.4777975 -0.251075E-04 0.941E-03 0.03 1.1 T 8 -143.4778063 -0.888609E-05 0.736E-03 0.03 1.4 T 9 -143.4778094 -0.306414E-05 0.117E-03 0.03 8.7 T 10 -143.4778093 0.800688E-07 0.184E-03 0.03 5.5 T 11 -143.4778094 -0.116060E-06 0.642E-04 0.03 15.8 T 12 -143.4778095 -0.158223E-07 0.351E-04 0.03 28.9 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.047 sec * total energy : -141.3858699 Eh change -0.4280326E-04 Eh gradient norm : 0.0008959 Eh/α predicted -0.2077943E-04 ( -51.45%) displ. norm : 0.3905917 α lambda -0.2394841E-04 maximum displ.: 0.2319831 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -143.4780632 -0.143478E+03 0.483E-02 0.03 0.0 T 2 -143.4769719 0.109133E-02 0.166E-01 0.02 1.0 T 3 -143.4780151 -0.104325E-02 0.371E-02 0.03 1.0 T 4 -143.4756166 0.239850E-02 0.123E-01 0.01 1.0 T 5 -143.4773667 -0.175007E-02 0.931E-02 0.04 1.0 T 6 -143.4780516 -0.684883E-03 0.258E-02 0.03 1.0 T 7 -143.4780783 -0.266853E-04 0.165E-02 0.03 1.0 T 8 -143.4780892 -0.109248E-04 0.250E-03 0.03 4.1 T 9 -143.4780893 -0.147339E-06 0.284E-03 0.03 3.6 T 10 -143.4780896 -0.242777E-06 0.169E-03 0.03 6.0 T 11 -143.4780897 -0.916430E-07 0.627E-04 0.03 16.2 T 12 -143.4780897 -0.782720E-08 0.225E-04 0.03 45.2 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.047 sec * total energy : -141.3858965 Eh change -0.2663714E-04 Eh gradient norm : 0.0007710 Eh/α predicted -0.1279015E-04 ( -51.98%) displ. norm : 0.2598764 α lambda -0.1704141E-04 maximum displ.: 0.1555853 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -143.4788729 -0.143479E+03 0.366E-02 0.03 0.0 T 2 -143.4768266 0.204634E-02 0.190E-01 0.01 1.0 T 3 -143.4788043 -0.197770E-02 0.428E-02 0.03 1.0 T 4 -143.4779299 0.874441E-03 0.738E-02 0.01 1.0 T 5 -143.4786109 -0.681006E-03 0.746E-02 0.03 1.0 T 6 -143.4788786 -0.267698E-03 0.287E-02 0.03 1.0 T 7 -143.4788966 -0.180433E-04 0.124E-02 0.03 1.0 T 8 -143.4789055 -0.886299E-05 0.172E-03 0.03 5.9 T 9 -143.4789057 -0.246091E-06 0.956E-04 0.03 10.6 T 10 -143.4789057 0.426090E-07 0.132E-03 0.03 7.7 T 11 -143.4789057 -0.469025E-07 0.499E-04 0.03 20.3 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.047 sec * total energy : -141.3859175 Eh change -0.2099240E-04 Eh gradient norm : 0.0006837 Eh/α predicted -0.8778032E-05 ( -58.18%) displ. norm : 0.2901475 α lambda -0.2183651E-04 maximum displ.: 0.1728441 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -143.4792621 -0.143479E+03 0.383E-02 0.03 0.0 T 2 -143.4774115 0.185062E-02 0.174E-01 0.01 1.0 T 3 -143.4792322 -0.182067E-02 0.355E-02 0.03 1.0 T 4 -143.4776350 0.159714E-02 0.109E-01 0.01 1.0 T 5 -143.4788250 -0.118995E-02 0.913E-02 0.04 1.0 T 6 -143.4792313 -0.406327E-03 0.323E-02 0.03 1.0 T 7 -143.4792752 -0.438510E-04 0.198E-02 0.03 1.0 T 8 -143.4792881 -0.129054E-04 0.176E-03 0.03 5.8 T 9 -143.4792882 -0.111645E-06 0.108E-03 0.03 9.4 T 10 -143.4792881 0.456187E-07 0.149E-03 0.03 6.8 T 11 -143.4792882 -0.594668E-07 0.430E-04 0.03 23.6 T 12 -143.4792882 -0.113621E-08 0.337E-04 0.03 30.1 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.047 sec * total energy : -141.3859443 Eh change -0.2679226E-04 Eh gradient norm : 0.0008015 Eh/α predicted -0.1133088E-04 ( -57.71%) displ. norm : 0.2903525 α lambda -0.2232639E-04 maximum displ.: 0.1726703 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -143.4788141 -0.143479E+03 0.380E-02 0.03 0.0 T 2 -143.4784028 0.411312E-03 0.821E-02 0.02 1.0 T 3 -143.4782376 0.165269E-03 0.669E-02 0.05 1.0 T 4 -143.4778804 0.357156E-03 0.853E-02 0.01 1.0 T 5 -143.4783610 -0.480626E-03 0.107E-01 0.04 1.0 T 6 -143.4787701 -0.409107E-03 0.213E-02 0.03 1.0 T 7 -143.4788171 -0.469497E-04 0.101E-02 0.03 1.0 T 8 -143.4788210 -0.393203E-05 0.223E-03 0.03 4.5 T 9 -143.4788211 -0.719438E-07 0.200E-03 0.03 5.1 T 10 -143.4788212 -0.104135E-06 0.103E-03 0.03 9.8 T 11 -143.4788212 -0.322105E-07 0.387E-04 0.03 26.3 T 12 -143.4788212 -0.464820E-08 0.194E-04 0.03 52.4 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.047 sec * total energy : -141.3859717 Eh change -0.2735303E-04 Eh gradient norm : 0.0008266 Eh/α predicted -0.1158392E-04 ( -57.65%) displ. norm : 0.2954116 α lambda -0.2434687E-04 maximum displ.: 0.1735916 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -143.4792484 -0.143479E+03 0.445E-02 0.03 0.0 T 2 -143.4782474 0.100095E-02 0.190E-01 0.02 1.0 T 3 -143.4791751 -0.927694E-03 0.525E-02 0.03 1.0 T 4 -143.4790578 0.117302E-03 0.736E-02 0.03 1.0 T 5 -143.4788892 0.168637E-03 0.514E-02 0.02 1.0 T 6 -143.4792399 -0.350730E-03 0.130E-02 0.03 1.0 T 7 -143.4792573 -0.174298E-04 0.965E-03 0.03 1.1 T 8 -143.4792625 -0.517174E-05 0.269E-03 0.03 3.8 T 9 -143.4792628 -0.308505E-06 0.258E-03 0.03 3.9 T 10 -143.4792629 -0.507458E-07 0.228E-03 0.03 4.5 T 11 -143.4792630 -0.158305E-06 0.386E-04 0.03 26.3 T 12 -143.4792630 -0.178306E-08 0.182E-04 0.03 55.9 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.047 sec * total energy : -141.3860021 Eh change -0.3043405E-04 Eh gradient norm : 0.0007977 Eh/α predicted -0.1264764E-04 ( -58.44%) displ. norm : 0.3802026 α lambda -0.2996605E-04 maximum displ.: 0.2225771 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -143.4787923 -0.143479E+03 0.615E-02 0.03 0.0 T 2 -143.4763545 0.243785E-02 0.366E-01 0.03 1.0 T 3 -143.4786772 -0.232274E-02 0.697E-02 0.03 1.0 T 4 -143.4769885 0.168873E-02 0.140E-01 0.06 1.0 T 5 -143.4776848 -0.696294E-03 0.953E-02 0.01 1.0 T 6 -143.4787777 -0.109290E-02 0.173E-02 0.03 1.0 T 7 -143.4788016 -0.239680E-04 0.122E-02 0.03 1.0 T 8 -143.4788136 -0.119239E-04 0.533E-03 0.03 1.9 T 9 -143.4788151 -0.157400E-05 0.215E-03 0.03 4.7 T 10 -143.4788151 0.489257E-07 0.255E-03 0.03 4.0 T 11 -143.4788153 -0.161039E-06 0.873E-04 0.03 11.6 T 12 -143.4788153 -0.100160E-07 0.600E-04 0.03 16.9 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.047 sec * total energy : -141.3860388 Eh change -0.3671319E-04 Eh gradient norm : 0.0009792 Eh/α predicted -0.1595013E-04 ( -56.55%) displ. norm : 0.4405685 α lambda -0.3192023E-04 maximum displ.: 0.2568631 α in ANC's #1, #6, #4, ... * RMSD in coord.: 0.5205446 α energy gain -0.6469140E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0073677600379397E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010139 0.010210 0.010251 0.010328 0.010377 0.010547 0.010713 0.010762 0.010975 0.011027 0.011331 Highest eigenvalues 2.141131 2.141831 2.145307 2.233665 2.237504 2.240682 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -143.4784009 -0.143478E+03 0.660E-02 0.03 0.0 T 2 -143.4772586 0.114238E-02 0.267E-01 0.03 1.0 T 3 -143.4781611 -0.902501E-03 0.987E-02 0.03 1.0 T 4 -143.4762122 0.194892E-02 0.182E-01 0.05 1.0 T 5 -143.4768516 -0.639409E-03 0.120E-01 0.01 1.0 T 6 -143.4780705 -0.121893E-02 0.477E-02 0.04 1.0 T 7 -143.4784104 -0.339915E-03 0.131E-02 0.03 1.0 T 8 -143.4784145 -0.407978E-05 0.600E-03 0.03 1.7 T 9 -143.4784157 -0.119194E-05 0.330E-03 0.03 3.1 T 10 -143.4784156 0.738068E-07 0.366E-03 0.03 2.8 T 11 -143.4784159 -0.319831E-06 0.551E-04 0.03 18.4 T 12 -143.4784159 0.113269E-07 0.785E-04 0.03 12.9 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.047 sec * total energy : -141.3860775 Eh change -0.3866237E-04 Eh gradient norm : 0.0011873 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0406465 α lambda -0.1117357E-04 maximum displ.: 0.0188495 α in ANC's #19, #4, #3, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -143.4796181 -0.143480E+03 0.230E-02 0.03 0.0 T 2 -143.4787885 0.829600E-03 0.192E-01 0.02 1.0 T 3 -143.4796015 -0.813029E-03 0.283E-02 0.03 1.0 T 4 -143.4795735 0.280414E-04 0.250E-02 0.03 1.0 T 5 -143.4795974 -0.239226E-04 0.359E-02 0.03 1.0 T 6 -143.4796256 -0.281842E-04 0.108E-02 0.03 1.0 T 7 -143.4796296 -0.401179E-05 0.732E-03 0.03 1.4 T 8 -143.4796309 -0.127210E-05 0.420E-03 0.03 2.4 T 9 -143.4796313 -0.395048E-06 0.834E-04 0.03 12.2 T 10 -143.4796313 -0.134706E-07 0.398E-04 0.03 25.5 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.047 sec * total energy : -141.3860915 Eh change -0.1407831E-04 Eh gradient norm : 0.0005237 Eh/α predicted -0.5837659E-05 ( -58.53%) displ. norm : 0.1428621 α lambda -0.2880005E-04 maximum displ.: 0.0718900 α in ANC's #19, #4, #12, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -143.4805906 -0.143481E+03 0.335E-02 0.03 0.0 T 2 -143.4786344 0.195624E-02 0.216E-01 0.05 1.0 T 3 -143.4805521 -0.191772E-02 0.516E-02 0.03 1.0 T 4 -143.4799594 0.592662E-03 0.666E-02 0.05 1.0 T 5 -143.4802375 -0.278045E-03 0.118E-01 0.03 1.0 T 6 -143.4805747 -0.337263E-03 0.450E-02 0.03 1.0 T 7 -143.4806198 -0.450863E-04 0.135E-02 0.03 1.0 T 8 -143.4806289 -0.903434E-05 0.100E-02 0.03 1.0 T 9 -143.4806315 -0.264606E-05 0.213E-03 0.03 4.8 T 10 -143.4806316 -0.740685E-07 0.135E-03 0.03 7.5 T 11 -143.4806316 -0.155758E-07 0.108E-03 0.03 9.4 T 12 -143.4806316 -0.286205E-07 0.244E-04 0.03 41.6 T 13 -143.4806316 -0.115591E-09 0.180E-04 0.03 56.6 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.047 sec * total energy : -141.3861093 Eh change -0.1777582E-04 Eh gradient norm : 0.0016997 Eh/α predicted -0.1453075E-04 ( -18.26%) displ. norm : 0.1163766 α lambda -0.2490096E-04 maximum displ.: 0.0528849 α in ANC's #4, #19, #3, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -143.4793157 -0.143479E+03 0.348E-02 0.03 0.0 T 2 -143.4783430 0.972673E-03 0.214E-01 0.03 1.0 T 3 -143.4793097 -0.966646E-03 0.180E-02 0.03 1.0 T 4 -143.4787164 0.593220E-03 0.595E-02 0.02 1.0 T 5 -143.4791507 -0.434287E-03 0.383E-02 0.04 1.0 T 6 -143.4793186 -0.167909E-03 0.177E-02 0.03 1.0 T 7 -143.4793286 -0.992554E-05 0.916E-03 0.03 1.1 T 8 -143.4793360 -0.745054E-05 0.831E-03 0.03 1.2 T 9 -143.4793375 -0.146474E-05 0.232E-03 0.03 4.4 T 10 -143.4793376 -0.159369E-06 0.717E-04 0.03 14.2 T 11 -143.4793376 -0.126167E-07 0.441E-04 0.03 23.0 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -141.3861165 Eh change -0.7165616E-05 Eh gradient norm : 0.0015437 Eh/α predicted -0.1252587E-04 ( 74.81%) displ. norm : 0.0347043 α lambda -0.1176679E-04 maximum displ.: 0.0160444 α in ANC's #14, #19, #13, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -143.4793598 -0.143479E+03 0.196E-02 0.03 0.0 T 2 -143.4783381 0.102175E-02 0.201E-01 0.04 1.0 T 3 -143.4793672 -0.102915E-02 0.596E-03 0.03 1.7 T 4 -143.4793498 0.174308E-04 0.121E-02 0.03 1.0 T 5 -143.4793435 0.631039E-05 0.135E-02 0.03 1.0 T 6 -143.4793583 -0.148469E-04 0.809E-03 0.03 1.3 T 7 -143.4793687 -0.104119E-04 0.208E-03 0.03 4.9 T 8 -143.4793692 -0.458023E-06 0.653E-04 0.03 15.5 T 9 -143.4793692 -0.104104E-07 0.265E-04 0.03 38.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -141.3861283 Eh change -0.1177710E-04 Eh gradient norm : 0.0006094 Eh/α predicted -0.5887220E-05 ( -50.01%) displ. norm : 0.0491936 α lambda -0.7458309E-05 maximum displ.: 0.0249429 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -143.4792971 -0.143479E+03 0.170E-02 0.03 0.0 T 2 -143.4785809 0.716202E-03 0.167E-01 0.04 1.0 T 3 -143.4793027 -0.721792E-03 0.547E-03 0.03 1.9 T 4 -143.4792939 0.883350E-05 0.103E-02 0.03 1.0 T 5 -143.4792814 0.125122E-04 0.128E-02 0.03 1.0 T 6 -143.4792919 -0.105172E-04 0.813E-03 0.03 1.2 T 7 -143.4793034 -0.114933E-04 0.285E-03 0.03 3.6 T 8 -143.4793037 -0.367407E-06 0.768E-04 0.03 13.2 T 9 -143.4793037 0.215380E-08 0.538E-04 0.03 18.9 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -141.3861369 Eh change -0.8602930E-05 Eh gradient norm : 0.0003856 Eh/α predicted -0.3733691E-05 ( -56.60%) displ. norm : 0.1091599 α lambda -0.1070993E-04 maximum displ.: 0.0600814 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -143.4789942 -0.143479E+03 0.186E-02 0.03 0.0 T 2 -143.4784131 0.581079E-03 0.130E-01 0.04 1.0 T 3 -143.4789935 -0.580311E-03 0.162E-02 0.03 1.0 T 4 -143.4789478 0.456821E-04 0.282E-02 0.03 1.0 T 5 -143.4788473 0.100473E-03 0.336E-02 0.04 1.0 T 6 -143.4789917 -0.144438E-03 0.742E-03 0.03 1.4 T 7 -143.4789991 -0.738866E-05 0.435E-03 0.03 2.3 T 8 -143.4790000 -0.906997E-06 0.112E-03 0.03 9.0 T 9 -143.4790000 -0.143382E-07 0.744E-04 0.03 13.6 T 10 -143.4790001 -0.124333E-07 0.267E-04 0.03 38.1 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.047 sec * total energy : -141.3861499 Eh change -0.1299329E-04 Eh gradient norm : 0.0009755 Eh/α predicted -0.5385255E-05 ( -58.55%) displ. norm : 0.1731035 α lambda -0.1456615E-04 maximum displ.: 0.0979288 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -143.4789231 -0.143479E+03 0.209E-02 0.03 0.0 T 2 -143.4786935 0.229599E-03 0.383E-02 0.04 1.0 T 3 -143.4785865 0.107003E-03 0.449E-02 0.02 1.0 T 4 -143.4786994 -0.112981E-03 0.103E-01 0.03 1.0 T 5 -143.4788327 -0.133255E-03 0.456E-02 0.03 1.0 T 6 -143.4789116 -0.788655E-04 0.179E-02 0.03 1.0 T 7 -143.4789237 -0.121301E-04 0.474E-03 0.03 2.1 T 8 -143.4789258 -0.212847E-05 0.501E-03 0.03 2.0 T 9 -143.4789264 -0.575332E-06 0.857E-04 0.03 11.8 T 10 -143.4789264 0.332367E-07 0.164E-03 0.03 6.2 T 11 -143.4789264 -0.582158E-07 0.142E-04 0.03 71.7 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -141.3861688 Eh change -0.1894824E-04 Eh gradient norm : 0.0012776 Eh/α predicted -0.7380891E-05 ( -61.05%) displ. norm : 0.2594293 α lambda -0.2119165E-04 maximum displ.: 0.1484026 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -143.4788580 -0.143479E+03 0.317E-02 0.03 0.0 T 2 -143.4782200 0.637977E-03 0.141E-01 0.04 1.0 T 3 -143.4788402 -0.620219E-03 0.343E-02 0.03 1.0 T 4 -143.4776469 0.119334E-02 0.176E-01 0.04 1.0 T 5 -143.4785063 -0.859388E-03 0.109E-01 0.02 1.0 T 6 -143.4788663 -0.360084E-03 0.990E-03 0.03 1.0 T 7 -143.4788596 0.670616E-05 0.158E-02 0.03 1.0 T 8 -143.4788681 -0.844718E-05 0.857E-03 0.03 1.2 T 9 -143.4788697 -0.159117E-05 0.243E-03 0.03 4.2 T 10 -143.4788698 -0.787219E-07 0.171E-03 0.03 5.9 T 11 -143.4788698 -0.659913E-07 0.133E-04 0.03 76.1 T 12 -143.4788698 0.216548E-08 0.347E-04 0.03 29.3 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.047 sec * total energy : -141.3861970 Eh change -0.2819300E-04 Eh gradient norm : 0.0011602 Eh/α predicted -0.1091458E-04 ( -61.29%) displ. norm : 0.3625387 α lambda -0.2862601E-04 maximum displ.: 0.2087883 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -143.4786749 -0.143479E+03 0.495E-02 0.03 0.0 T 2 -143.4772011 0.147381E-02 0.277E-01 0.04 1.0 T 3 -143.4785620 -0.136091E-02 0.832E-02 0.03 1.0 T 4 -143.4746534 0.390860E-02 0.308E-01 0.05 1.0 T 5 -143.4769620 -0.230854E-02 0.281E-01 0.02 1.0 T 6 -143.4786505 -0.168854E-02 0.550E-02 0.03 1.0 T 7 -143.4786982 -0.477235E-04 0.232E-02 0.03 1.0 T 8 -143.4787018 -0.353401E-05 0.808E-03 0.03 1.3 T 9 -143.4787102 -0.840076E-05 0.514E-03 0.03 2.0 T 10 -143.4787106 -0.438315E-06 0.393E-03 0.03 2.6 T 11 -143.4787108 -0.208237E-06 0.169E-03 0.03 6.0 T 12 -143.4787108 0.302790E-07 0.222E-03 0.03 4.6 T 13 -143.4787109 -0.105309E-06 0.242E-04 0.03 42.0 T 14 -143.4787109 0.260425E-08 0.417E-04 0.03 24.4 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.047 sec * total energy : -141.3862346 Eh change -0.3763618E-04 Eh gradient norm : 0.0009051 Eh/α predicted -0.1515076E-04 ( -59.74%) displ. norm : 0.4628090 α lambda -0.3428193E-04 maximum displ.: 0.2674403 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -143.4785342 -0.143479E+03 0.664E-02 0.03 0.0 T 2 -143.4760207 0.251352E-02 0.374E-01 0.05 1.0 T 3 -143.4782412 -0.222048E-02 0.134E-01 0.03 1.0 T 4 -143.4734999 0.474125E-02 0.267E-01 0.06 1.0 T 5 -143.4731953 0.304650E-03 0.515E-01 0.02 1.0 T 6 -143.4783164 -0.512117E-02 0.126E-01 0.03 1.0 T 7 -143.4784696 -0.153203E-03 0.841E-02 0.03 1.0 T 8 -143.4785678 -0.982103E-04 0.338E-02 0.03 1.0 T 9 -143.4785922 -0.243887E-04 0.272E-02 0.03 1.0 T 10 -143.4786047 -0.125062E-04 0.147E-02 0.03 1.0 T 11 -143.4786056 -0.898123E-06 0.122E-02 0.03 1.0 T 12 -143.4786087 -0.310173E-05 0.181E-03 0.03 5.6 T 13 -143.4786088 -0.770714E-07 0.332E-04 0.03 30.6 T 14 -143.4786088 0.227246E-08 0.454E-04 0.03 22.4 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.047 sec * total energy : -141.3862786 Eh change -0.4399610E-04 Eh gradient norm : 0.0008360 Eh/α predicted -0.1877393E-04 ( -57.33%) displ. norm : 0.5303011 α lambda -0.3639455E-04 maximum displ.: 0.3067320 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -143.4781508 -0.143478E+03 0.736E-02 0.03 0.0 T 2 -143.4753295 0.282131E-02 0.403E-01 0.05 1.0 T 3 -143.4777755 -0.244597E-02 0.152E-01 0.03 1.0 T 4 -143.4719695 0.580598E-02 0.307E-01 0.06 1.0 T 5 -143.4705263 0.144320E-02 0.626E-01 0.01 1.0 T 6 -143.4778558 -0.732945E-02 0.147E-01 0.03 1.0 T 7 -143.4780141 -0.158386E-03 0.108E-01 0.03 1.0 T 8 -143.4781489 -0.134709E-03 0.532E-02 0.03 1.0 T 9 -143.4782001 -0.512521E-04 0.415E-02 0.03 1.0 T 10 -143.4782269 -0.268076E-04 0.221E-02 0.03 1.0 T 11 -143.4782295 -0.254812E-05 0.181E-02 0.03 1.0 T 12 -143.4782357 -0.623337E-05 0.405E-03 0.03 2.5 T 13 -143.4782360 -0.351718E-06 0.202E-04 0.03 50.3 T 14 -143.4782360 -0.259206E-09 0.238E-04 0.03 42.7 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.047 sec * total energy : -141.3863238 Eh change -0.4512310E-04 Eh gradient norm : 0.0011044 Eh/α predicted -0.2047341E-04 ( -54.63%) displ. norm : 0.5901631 α lambda -0.3801083E-04 maximum displ.: 0.3413585 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -143.4779964 -0.143478E+03 0.790E-02 0.02 0.0 T 2 -143.4749445 0.305195E-02 0.428E-01 0.05 1.0 T 3 -143.4775639 -0.261943E-02 0.166E-01 0.03 1.0 T 4 -143.4710364 0.652752E-02 0.341E-01 0.05 1.0 T 5 -143.4709903 0.460865E-04 0.613E-01 0.01 1.0 T 6 -143.4773955 -0.640515E-02 0.199E-01 0.03 1.0 T 7 -143.4777612 -0.365791E-03 0.129E-01 0.03 1.0 T 8 -143.4779341 -0.172814E-03 0.818E-02 0.03 1.0 T 9 -143.4780464 -0.112313E-03 0.460E-02 0.03 1.0 T 10 -143.4780779 -0.315288E-04 0.243E-02 0.03 1.0 T 11 -143.4780812 -0.334671E-05 0.195E-02 0.03 1.0 T 12 -143.4780880 -0.680324E-05 0.502E-03 0.03 2.0 T 13 -143.4780886 -0.509435E-06 0.600E-04 0.03 16.9 T 14 -143.4780886 -0.995871E-08 0.226E-04 0.03 44.9 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.047 sec * total energy : -141.3863685 Eh change -0.4473937E-04 Eh gradient norm : 0.0012639 Eh/α predicted -0.2194974E-04 ( -50.94%) displ. norm : 0.5797838 α lambda -0.3531995E-04 maximum displ.: 0.3336762 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -143.4782984 -0.143478E+03 0.879E-02 0.03 0.0 T 2 -143.4750265 0.327186E-02 0.499E-01 0.02 1.0 T 3 -143.4776927 -0.266615E-02 0.193E-01 0.03 1.0 T 4 -143.4710585 0.663417E-02 0.228E-01 0.03 1.0 T 5 -143.4668784 0.418009E-02 0.778E-01 0.01 1.0 T 6 -143.4782718 -0.113933E-01 0.665E-02 0.03 1.0 T 7 -143.4782158 0.559412E-04 0.105E-01 0.03 1.0 T 8 -143.4783060 -0.902263E-04 0.666E-02 0.03 1.0 T 9 -143.4783398 -0.337940E-04 0.617E-02 0.03 1.0 T 10 -143.4784001 -0.602592E-04 0.268E-02 0.03 1.0 T 11 -143.4784078 -0.768476E-05 0.170E-02 0.03 1.0 T 12 -143.4784119 -0.413563E-05 0.763E-03 0.03 1.3 T 13 -143.4784130 -0.110677E-05 0.595E-04 0.03 17.1 T 14 -143.4784130 0.496638E-08 0.831E-04 0.03 12.2 T 15 -143.4784130 -0.136902E-07 0.189E-04 0.03 53.8 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.047 sec * total energy : -141.3864078 Eh change -0.3933309E-04 Eh gradient norm : 0.0011062 Eh/α predicted -0.2030133E-04 ( -48.39%) displ. norm : 0.4654626 α lambda -0.2641417E-04 maximum displ.: 0.2648550 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -143.4788878 -0.143479E+03 0.778E-02 0.03 0.0 T 2 -143.4758230 0.306479E-02 0.496E-01 0.02 1.0 T 3 -143.4784011 -0.257811E-02 0.179E-01 0.03 1.0 T 4 -143.4747155 0.368565E-02 0.217E-01 0.01 1.0 T 5 -143.4741373 0.578146E-03 0.491E-01 0.03 1.0 T 6 -143.4786824 -0.454509E-02 0.101E-01 0.03 1.0 T 7 -143.4785705 0.111885E-03 0.130E-01 0.03 1.0 T 8 -143.4789347 -0.364131E-03 0.515E-02 0.03 1.0 T 9 -143.4789606 -0.259280E-04 0.355E-02 0.03 1.0 T 10 -143.4789819 -0.213362E-04 0.103E-02 0.03 1.0 T 11 -143.4789825 -0.605894E-06 0.858E-03 0.03 1.2 T 12 -143.4789837 -0.121365E-05 0.208E-03 0.03 4.9 T 13 -143.4789838 -0.717172E-07 0.986E-04 0.03 10.3 T 14 -143.4789838 -0.179773E-07 0.244E-04 0.03 41.6 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.047 sec * total energy : -141.3864354 Eh change -0.2755494E-04 Eh gradient norm : 0.0008860 Eh/α predicted -0.1448343E-04 ( -47.44%) displ. norm : 0.3238383 α lambda -0.1567546E-04 maximum displ.: 0.1805114 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -143.4793398 -0.143479E+03 0.789E-02 0.03 0.0 T 2 -143.4750491 0.429072E-02 0.546E-01 0.01 1.0 T 3 -143.4787497 -0.370064E-02 0.187E-01 0.04 1.0 T 4 -143.4779646 0.785165E-03 0.139E-01 0.01 1.0 T 5 -143.4761325 0.183205E-02 0.426E-01 0.03 1.0 T 6 -143.4793329 -0.320039E-02 0.398E-02 0.03 1.0 T 7 -143.4791535 0.179413E-03 0.104E-01 0.03 1.0 T 8 -143.4794204 -0.266947E-03 0.428E-02 0.03 1.0 T 9 -143.4794314 -0.109537E-04 0.367E-02 0.03 1.0 T 10 -143.4794534 -0.220069E-04 0.998E-03 0.03 1.0 T 11 -143.4794545 -0.111125E-05 0.588E-03 0.03 1.7 T 12 -143.4794549 -0.366111E-06 0.372E-03 0.03 2.7 T 13 -143.4794551 -0.234366E-06 0.489E-04 0.03 20.7 T 14 -143.4794551 0.468668E-08 0.729E-04 0.03 13.9 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.047 sec * total energy : -141.3864534 Eh change -0.1804986E-04 Eh gradient norm : 0.0005716 Eh/α predicted -0.8206129E-05 ( -54.54%) displ. norm : 0.2416988 α lambda -0.1284969E-04 maximum displ.: 0.1383245 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -143.4797545 -0.143480E+03 0.835E-02 0.03 0.0 T 2 -143.4751048 0.464976E-02 0.584E-01 0.01 1.0 T 3 -143.4790959 -0.399110E-02 0.198E-01 0.04 1.0 T 4 -143.4789750 0.120858E-03 0.148E-01 0.01 1.0 T 5 -143.4778626 0.111243E-02 0.334E-01 0.03 1.0 T 6 -143.4797713 -0.190868E-02 0.421E-02 0.03 1.0 T 7 -143.4796744 0.968954E-04 0.852E-02 0.03 1.0 T 8 -143.4798632 -0.188863E-03 0.347E-02 0.03 1.0 T 9 -143.4798729 -0.960854E-05 0.267E-02 0.03 1.0 T 10 -143.4798849 -0.119973E-04 0.478E-03 0.03 2.1 T 11 -143.4798850 -0.109375E-06 0.401E-03 0.03 2.5 T 12 -143.4798851 -0.180767E-06 0.237E-03 0.03 4.3 T 13 -143.4798852 -0.937751E-07 0.245E-04 0.03 41.4 T 14 -143.4798852 0.176132E-08 0.407E-04 0.03 25.0 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.047 sec * total energy : -141.3864695 Eh change -0.1609849E-04 Eh gradient norm : 0.0006079 Eh/α predicted -0.6593981E-05 ( -59.04%) displ. norm : 0.2402827 α lambda -0.1502001E-04 maximum displ.: 0.1416768 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -143.4795776 -0.143480E+03 0.102E-01 0.03 0.0 T 2 -143.4747236 0.485403E-02 0.660E-01 0.02 1.0 T 3 -143.4786909 -0.396735E-02 0.244E-01 0.04 1.0 T 4 -143.4785751 0.115820E-03 0.145E-01 0.01 1.0 T 5 -143.4775914 0.983657E-03 0.339E-01 0.03 1.0 T 6 -143.4795515 -0.196007E-02 0.737E-02 0.03 1.0 T 7 -143.4795354 0.161368E-04 0.888E-02 0.03 1.0 T 8 -143.4797373 -0.201942E-03 0.374E-02 0.03 1.0 T 9 -143.4797505 -0.131537E-04 0.265E-02 0.03 1.0 T 10 -143.4797622 -0.117605E-04 0.306E-03 0.03 3.3 T 11 -143.4797621 0.787036E-07 0.374E-03 0.03 2.7 T 12 -143.4797623 -0.183007E-06 0.180E-03 0.03 5.6 T 13 -143.4797624 -0.528740E-07 0.130E-04 0.03 78.0 T 14 -143.4797624 0.128196E-08 0.301E-04 0.03 33.7 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.047 sec * total energy : -141.3864886 Eh change -0.1910704E-04 Eh gradient norm : 0.0006111 Eh/α predicted -0.7705260E-05 ( -59.67%) displ. norm : 0.2409840 α lambda -0.1680503E-04 maximum displ.: 0.1456073 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -143.4795969 -0.143480E+03 0.129E-01 0.03 0.0 T 2 -143.4718863 0.771062E-02 0.769E-01 0.01 1.0 T 3 -143.4776547 -0.576837E-02 0.315E-01 0.05 1.0 T 4 -143.4784995 -0.844863E-03 0.258E-01 0.02 1.0 T 5 -143.4781578 0.341687E-03 0.313E-01 0.03 1.0 T 6 -143.4797717 -0.161388E-02 0.572E-02 0.03 1.0 T 7 -143.4796778 0.938630E-04 0.856E-02 0.03 1.0 T 8 -143.4798435 -0.165688E-03 0.556E-02 0.03 1.0 T 9 -143.4798835 -0.400038E-04 0.283E-02 0.03 1.0 T 10 -143.4798970 -0.134513E-04 0.284E-03 0.03 3.6 T 11 -143.4798967 0.288584E-06 0.509E-03 0.03 2.0 T 12 -143.4798971 -0.364120E-06 0.167E-03 0.03 6.1 T 13 -143.4798971 -0.483236E-07 0.339E-04 0.03 30.0 T 14 -143.4798971 -0.136779E-08 0.989E-05 0.03 102.6 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.047 sec * total energy : -141.3865095 Eh change -0.2082510E-04 Eh gradient norm : 0.0006929 Eh/α predicted -0.8623075E-05 ( -58.59%) displ. norm : 0.2436295 α lambda -0.1631153E-04 maximum displ.: 0.1491273 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -143.4792703 -0.143479E+03 0.126E-01 0.03 0.0 T 2 -143.4725553 0.671504E-02 0.770E-01 0.01 1.0 T 3 -143.4777214 -0.516613E-02 0.309E-01 0.04 1.0 T 4 -143.4781184 -0.396962E-03 0.236E-01 0.01 1.0 T 5 -143.4773301 0.788242E-03 0.352E-01 0.03 1.0 T 6 -143.4794148 -0.208462E-02 0.531E-02 0.03 1.0 T 7 -143.4793305 0.843003E-04 0.920E-02 0.03 1.0 T 8 -143.4794907 -0.160207E-03 0.576E-02 0.03 1.0 T 9 -143.4795388 -0.481794E-04 0.220E-02 0.03 1.0 T 10 -143.4795470 -0.816352E-05 0.311E-03 0.03 3.3 T 11 -143.4795466 0.403844E-06 0.595E-03 0.03 1.7 T 12 -143.4795471 -0.510288E-06 0.141E-03 0.03 7.2 T 13 -143.4795472 -0.383251E-07 0.195E-04 0.03 52.1 T 14 -143.4795472 -0.402252E-09 0.856E-05 0.03 118.6 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.047 sec * total energy : -141.3865296 Eh change -0.2013801E-04 Eh gradient norm : 0.0006930 Eh/α predicted -0.8374379E-05 ( -58.42%) displ. norm : 0.2254233 α lambda -0.1588789E-04 maximum displ.: 0.1397207 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -143.4795001 -0.143480E+03 0.115E-01 0.03 0.0 T 2 -143.4701828 0.931724E-02 0.753E-01 0.01 1.0 T 3 -143.4777949 -0.761210E-02 0.281E-01 0.05 1.0 T 4 -143.4787263 -0.931385E-03 0.232E-01 0.02 1.0 T 5 -143.4772760 0.145027E-02 0.384E-01 0.03 1.0 T 6 -143.4797238 -0.244780E-02 0.309E-02 0.03 1.0 T 7 -143.4796506 0.732719E-04 0.760E-02 0.03 1.0 T 8 -143.4797095 -0.589644E-04 0.345E-02 0.03 1.0 T 9 -143.4797365 -0.269687E-04 0.203E-02 0.03 1.0 T 10 -143.4797434 -0.690659E-05 0.594E-03 0.03 1.7 T 11 -143.4797432 0.191712E-06 0.690E-03 0.03 1.5 T 12 -143.4797439 -0.711949E-06 0.113E-03 0.03 9.0 T 13 -143.4797440 -0.230760E-07 0.251E-04 0.03 40.4 T 14 -143.4797440 -0.900741E-09 0.931E-05 0.03 109.1 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.047 sec * total energy : -141.3865499 Eh change -0.2032494E-04 Eh gradient norm : 0.0006840 Eh/α predicted -0.8127327E-05 ( -60.01%) displ. norm : 0.2576110 α lambda -0.1930626E-04 maximum displ.: 0.1609073 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -143.4793762 -0.143479E+03 0.979E-02 0.03 0.0 T 2 -143.4719236 0.745259E-02 0.692E-01 0.01 1.0 T 3 -143.4784414 -0.651781E-02 0.229E-01 0.04 1.0 T 4 -143.4786436 -0.202179E-03 0.181E-01 0.02 1.0 T 5 -143.4740960 0.454760E-02 0.575E-01 0.02 1.0 T 6 -143.4795056 -0.540961E-02 0.416E-02 0.03 1.0 T 7 -143.4794086 0.969633E-04 0.910E-02 0.03 1.0 T 8 -143.4794910 -0.824010E-04 0.413E-02 0.03 1.0 T 9 -143.4795353 -0.442579E-04 0.218E-02 0.03 1.0 T 10 -143.4795415 -0.625005E-05 0.112E-02 0.03 1.0 T 11 -143.4795420 -0.472700E-06 0.970E-03 0.03 1.0 T 12 -143.4795434 -0.140343E-05 0.184E-03 0.03 5.5 T 13 -143.4795435 -0.596115E-07 0.279E-04 0.03 36.4 T 14 -143.4795435 -0.870557E-09 0.135E-04 0.03 75.4 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.047 sec * total energy : -141.3865749 Eh change -0.2493263E-04 Eh gradient norm : 0.0006798 Eh/α predicted -0.9939565E-05 ( -60.13%) displ. norm : 0.3321950 α lambda -0.2547254E-04 maximum displ.: 0.2080451 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -143.4790614 -0.143479E+03 0.955E-02 0.03 0.0 T 2 -143.4672898 0.117716E-01 0.690E-01 0.02 1.0 T 3 -143.4781574 -0.108675E-01 0.213E-01 0.04 1.0 T 4 -143.4783911 -0.233726E-03 0.169E-01 0.02 1.0 T 5 -143.4687977 0.959344E-02 0.804E-01 0.01 1.0 T 6 -143.4791791 -0.103815E-01 0.562E-02 0.03 1.0 T 7 -143.4790527 0.126405E-03 0.108E-01 0.03 1.0 T 8 -143.4791120 -0.592302E-04 0.781E-02 0.03 1.0 T 9 -143.4792356 -0.123600E-03 0.216E-02 0.03 1.0 T 10 -143.4792359 -0.365122E-06 0.220E-02 0.03 1.0 T 11 -143.4792420 -0.604464E-05 0.980E-03 0.03 1.0 T 12 -143.4792435 -0.149545E-05 0.947E-04 0.03 10.7 T 13 -143.4792435 -0.105940E-07 0.302E-04 0.03 33.7 T 14 -143.4792435 -0.493742E-09 0.203E-04 0.03 50.1 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.047 sec * total energy : -141.3866078 Eh change -0.3292310E-04 Eh gradient norm : 0.0006686 Eh/α predicted -0.1336257E-04 ( -59.41%) displ. norm : 0.4127577 α lambda -0.2944878E-04 maximum displ.: 0.2603457 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -143.4787430 -0.143479E+03 0.813E-02 0.03 0.0 T 2 -143.4681038 0.106391E-01 0.582E-01 0.02 1.0 T 3 -143.4785780 -0.104741E-01 0.127E-01 0.03 1.0 T 4 -143.4743136 0.426433E-02 0.156E-01 0.02 1.0 T 5 -143.4752392 -0.925581E-03 0.458E-01 0.02 1.0 T 6 -143.4772575 -0.201827E-02 0.326E-01 0.03 1.0 T 7 -143.4787284 -0.147096E-02 0.914E-02 0.03 1.0 T 8 -143.4788492 -0.120811E-03 0.109E-02 0.03 1.0 T 9 -143.4788574 -0.817843E-05 0.105E-02 0.03 1.0 T 10 -143.4788611 -0.369237E-05 0.592E-03 0.03 1.7 T 11 -143.4788614 -0.240916E-06 0.503E-03 0.03 2.0 T 12 -143.4788617 -0.311642E-06 0.167E-03 0.03 6.1 T 13 -143.4788617 -0.386418E-07 0.643E-04 0.03 15.8 T 14 -143.4788617 -0.332832E-08 0.485E-04 0.03 21.0 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.047 sec * total energy : -141.3866436 Eh change -0.3580458E-04 Eh gradient norm : 0.0008083 Eh/α predicted -0.1584120E-04 ( -55.76%) displ. norm : 0.3485052 α lambda -0.2230304E-04 maximum displ.: 0.2242000 α in ANC's #1, #5, #8, ... * RMSD in coord.: 0.6059125 α energy gain -0.6047832E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0077887458911250E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010138 0.010218 0.010259 0.010339 0.010380 0.010561 0.010718 0.010778 0.011025 0.011048 0.011378 Highest eigenvalues 2.143064 2.143931 2.145471 2.235438 2.238025 2.239720 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -143.4790101 -0.143479E+03 0.548E-02 0.03 0.0 T 2 -143.4740556 0.495446E-02 0.323E-01 0.01 1.0 T 3 -143.4789964 -0.494077E-02 0.394E-02 0.02 1.0 T 4 -143.4779312 0.106518E-02 0.921E-02 0.05 1.0 T 5 -143.4772782 0.652992E-03 0.127E-01 0.01 1.0 T 6 -143.4790315 -0.175333E-02 0.227E-02 0.03 1.0 T 7 -143.4790458 -0.142259E-04 0.119E-02 0.03 1.0 T 8 -143.4790521 -0.637005E-05 0.926E-03 0.03 1.1 T 9 -143.4790524 -0.265996E-06 0.936E-03 0.03 1.1 T 10 -143.4790538 -0.137923E-05 0.103E-03 0.03 9.8 T 11 -143.4790537 0.262885E-07 0.167E-03 0.03 6.1 T 12 -143.4790538 -0.323202E-07 0.850E-04 0.03 11.9 T 13 -143.4790538 -0.108207E-07 0.240E-04 0.03 42.3 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.047 sec * total energy : -141.3866699 Eh change -0.2627426E-04 Eh gradient norm : 0.0008320 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0318897 α lambda -0.7264247E-06 maximum displ.: 0.0147351 α in ANC's #1, #6, #8, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -143.4797241 -0.143480E+03 0.143E-02 0.03 0.0 T 2 -143.4789613 0.762798E-03 0.201E-01 0.04 1.0 T 3 -143.4797052 -0.743902E-03 0.165E-02 0.03 1.0 T 4 -143.4796878 0.173807E-04 0.149E-02 0.02 1.0 T 5 -143.4797277 -0.398791E-04 0.704E-03 0.03 1.4 T 6 -143.4797282 -0.472588E-06 0.536E-03 0.03 1.9 T 7 -143.4797284 -0.229088E-06 0.353E-03 0.03 2.9 T 8 -143.4797289 -0.460217E-06 0.487E-03 0.03 2.1 T 9 -143.4797293 -0.407858E-06 0.280E-04 0.03 36.2 T 10 -143.4797293 0.239277E-08 0.515E-04 0.03 19.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.047 sec * total energy : -141.3866785 Eh change -0.8592930E-05 Eh gradient norm : 0.0003872 Eh/α predicted -0.3446535E-05 ( -59.89%) displ. norm : 0.1127991 α lambda -0.1745416E-04 maximum displ.: 0.0521245 α in ANC's #1, #6, #8, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -143.4804397 -0.143480E+03 0.704E-02 0.03 0.0 T 2 -143.4625014 0.179383E-01 0.110E+00 0.01 1.0 T 3 -143.4796663 -0.171649E-01 0.892E-02 0.05 1.0 T 4 -143.4801000 -0.433748E-03 0.500E-02 0.02 1.0 T 5 -143.4805386 -0.438566E-03 0.189E-02 0.03 1.0 T 6 -143.4805440 -0.542213E-05 0.130E-02 0.03 1.0 T 7 -143.4805392 0.485629E-05 0.202E-02 0.03 1.0 T 8 -143.4805460 -0.683409E-05 0.463E-03 0.03 2.2 T 9 -143.4805465 -0.491222E-06 0.143E-03 0.03 7.1 T 10 -143.4805467 -0.165521E-06 0.162E-03 0.03 6.3 T 11 -143.4805467 -0.385319E-07 0.108E-03 0.03 9.4 T 12 -143.4805467 -0.138516E-07 0.498E-04 0.03 20.4 T 13 -143.4805467 -0.664940E-08 0.171E-04 0.03 59.3 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.047 sec * total energy : -141.3866960 Eh change -0.1756555E-04 Eh gradient norm : 0.0010319 Eh/α predicted -0.8777465E-05 ( -50.03%) displ. norm : 0.1078051 α lambda -0.1075109E-04 maximum displ.: 0.0535009 α in ANC's #1, #6, #8, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -143.4803639 -0.143480E+03 0.344E-02 0.03 0.0 T 2 -143.4767201 0.364382E-02 0.490E-01 0.03 1.0 T 3 -143.4803219 -0.360174E-02 0.292E-02 0.03 1.0 T 4 -143.4801216 0.200256E-03 0.384E-02 0.02 1.0 T 5 -143.4803285 -0.206903E-03 0.192E-02 0.03 1.0 T 6 -143.4803555 -0.270001E-04 0.226E-02 0.03 1.0 T 7 -143.4803847 -0.292008E-04 0.503E-03 0.03 2.0 T 8 -143.4803843 0.410235E-06 0.837E-03 0.03 1.2 T 9 -143.4803855 -0.119048E-05 0.711E-04 0.03 14.3 T 10 -143.4803855 0.123466E-07 0.108E-03 0.03 9.4 T 11 -143.4803855 0.382803E-08 0.109E-03 0.03 9.3 T 12 -143.4803855 -0.191866E-07 0.442E-04 0.03 23.0 T 13 -143.4803855 -0.323146E-08 0.560E-05 0.03 181.5 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.047 sec * total energy : -141.3867033 Eh change -0.7246187E-05 Eh gradient norm : 0.0010362 Eh/α predicted -0.5404672E-05 ( -25.41%) displ. norm : 0.0989467 α lambda -0.1159343E-04 maximum displ.: 0.0525250 α in ANC's #1, #6, #8, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -143.4799492 -0.143480E+03 0.700E-02 0.03 0.0 T 2 -143.4629742 0.169751E-01 0.107E+00 0.01 1.0 T 3 -143.4793762 -0.164021E-01 0.687E-02 0.04 1.0 T 4 -143.4795397 -0.163429E-03 0.530E-02 0.01 1.0 T 5 -143.4800180 -0.478358E-03 0.182E-02 0.03 1.0 T 6 -143.4800250 -0.700736E-05 0.146E-02 0.03 1.0 T 7 -143.4800451 -0.200625E-04 0.906E-03 0.03 1.1 T 8 -143.4800469 -0.176801E-05 0.900E-03 0.03 1.1 T 9 -143.4800484 -0.149693E-05 0.117E-03 0.03 8.7 T 10 -143.4800484 0.160668E-09 0.116E-03 0.03 8.7 T 11 -143.4800484 0.574224E-08 0.151E-03 0.03 6.7 T 12 -143.4800484 -0.389269E-07 0.169E-04 0.03 60.0 T 13 -143.4800484 -0.927429E-09 0.200E-04 0.03 50.8 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.047 sec * total energy : -141.3867112 Eh change -0.7953065E-05 Eh gradient norm : 0.0008079 Eh/α predicted -0.5822707E-05 ( -26.79%) displ. norm : 0.0510933 α lambda -0.7789826E-05 maximum displ.: 0.0286977 α in ANC's #1, #6, #8, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -143.4801094 -0.143480E+03 0.865E-03 0.03 0.0 T 2 -143.4800168 0.925599E-04 0.305E-02 0.03 1.0 T 3 -143.4801091 -0.922774E-04 0.836E-03 0.03 1.2 T 4 -143.4801045 0.455549E-05 0.138E-02 0.03 1.0 T 5 -143.4800179 0.865684E-04 0.336E-02 0.02 1.0 T 6 -143.4801103 -0.923344E-04 0.436E-03 0.03 2.3 T 7 -143.4801105 -0.192200E-06 0.240E-03 0.03 4.2 T 8 -143.4801106 -0.121079E-06 0.103E-03 0.03 9.9 T 9 -143.4801106 -0.418794E-07 0.984E-04 0.03 10.3 T 10 -143.4801107 -0.159924E-07 0.217E-04 0.03 46.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.047 sec * total energy : -141.3867199 Eh change -0.8644926E-05 Eh gradient norm : 0.0005661 Eh/α predicted -0.3902061E-05 ( -54.86%) displ. norm : 0.0990366 α lambda -0.1118149E-04 maximum displ.: 0.0552823 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -143.4799144 -0.143480E+03 0.206E-02 0.03 0.0 T 2 -143.4792690 0.645417E-03 0.198E-01 0.04 1.0 T 3 -143.4798674 -0.598414E-03 0.439E-02 0.03 1.0 T 4 -143.4797937 0.736484E-04 0.303E-02 0.02 1.0 T 5 -143.4797559 0.378635E-04 0.668E-02 0.03 1.0 T 6 -143.4799211 -0.165195E-03 0.403E-03 0.03 2.5 T 7 -143.4799189 0.215508E-05 0.753E-03 0.03 1.3 T 8 -143.4799221 -0.314182E-05 0.183E-03 0.03 5.6 T 9 -143.4799221 -0.184428E-09 0.319E-03 0.03 3.2 T 10 -143.4799222 -0.105114E-06 0.197E-03 0.03 5.2 T 11 -143.4799222 -0.519454E-07 0.565E-04 0.03 18.0 T 12 -143.4799222 -0.292263E-08 0.437E-04 0.03 23.2 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.047 sec * total energy : -141.3867317 Eh change -0.1181553E-04 Eh gradient norm : 0.0006365 Eh/α predicted -0.5620075E-05 ( -52.43%) displ. norm : 0.1113100 α lambda -0.7087026E-05 maximum displ.: 0.0653538 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -143.4797007 -0.143480E+03 0.173E-02 0.03 0.0 T 2 -143.4792236 0.477140E-03 0.136E-01 0.04 1.0 T 3 -143.4796645 -0.440882E-03 0.295E-02 0.03 1.0 T 4 -143.4796069 0.575740E-04 0.244E-02 0.02 1.0 T 5 -143.4795927 0.141690E-04 0.524E-02 0.03 1.0 T 6 -143.4796948 -0.102072E-03 0.153E-02 0.03 1.0 T 7 -143.4797054 -0.105528E-04 0.349E-03 0.03 2.9 T 8 -143.4797070 -0.160392E-05 0.219E-03 0.03 4.6 T 9 -143.4797070 -0.699614E-07 0.696E-04 0.03 14.6 T 10 -143.4797070 -0.722113E-08 0.192E-04 0.03 53.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.047 sec * total energy : -141.3867396 Eh change -0.7948345E-05 Eh gradient norm : 0.0005754 Eh/α predicted -0.3563573E-05 ( -55.17%) displ. norm : 0.1096478 α lambda -0.6012199E-05 maximum displ.: 0.0659046 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -143.4798158 -0.143480E+03 0.148E-02 0.03 0.0 T 2 -143.4794765 0.339241E-03 0.636E-02 0.04 1.0 T 3 -143.4798192 -0.342669E-03 0.113E-02 0.03 1.0 T 4 -143.4798016 0.176387E-04 0.159E-02 0.03 1.0 T 5 -143.4797274 0.742104E-04 0.234E-02 0.02 1.0 T 6 -143.4798029 -0.755589E-04 0.243E-02 0.03 1.0 T 7 -143.4798198 -0.168946E-04 0.386E-03 0.03 2.6 T 8 -143.4798206 -0.752783E-06 0.928E-04 0.03 10.9 T 9 -143.4798206 0.748520E-08 0.119E-03 0.03 8.5 T 10 -143.4798206 -0.184066E-07 0.326E-04 0.03 31.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.047 sec * total energy : -141.3867471 Eh change -0.7474828E-05 Eh gradient norm : 0.0003816 Eh/α predicted -0.3026442E-05 ( -59.51%) displ. norm : 0.1205808 α lambda -0.6848420E-05 maximum displ.: 0.0735095 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -143.4800187 -0.143480E+03 0.187E-02 0.03 0.0 T 2 -143.4796194 0.399328E-03 0.129E-01 0.04 1.0 T 3 -143.4800035 -0.384072E-03 0.194E-02 0.03 1.0 T 4 -143.4798004 0.203048E-03 0.357E-02 0.02 1.0 T 5 -143.4798846 -0.841878E-04 0.626E-02 0.03 1.0 T 6 -143.4799912 -0.106574E-03 0.251E-02 0.03 1.0 T 7 -143.4800235 -0.323008E-04 0.466E-03 0.03 2.2 T 8 -143.4800237 -0.251784E-06 0.416E-03 0.03 2.4 T 9 -143.4800239 -0.192852E-06 0.186E-03 0.03 5.5 T 10 -143.4800240 -0.487748E-07 0.363E-04 0.03 27.9 T 11 -143.4800240 -0.739760E-09 0.214E-04 0.03 47.5 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -141.3867554 Eh change -0.8300473E-05 Eh gradient norm : 0.0003106 Eh/α predicted -0.3448292E-05 ( -58.46%) displ. norm : 0.1240837 α lambda -0.6182772E-05 maximum displ.: 0.0773571 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -143.4801795 -0.143480E+03 0.264E-02 0.03 0.0 T 2 -143.4793829 0.796635E-03 0.239E-01 0.04 1.0 T 3 -143.4801558 -0.772992E-03 0.360E-02 0.03 1.0 T 4 -143.4797378 0.417996E-03 0.536E-02 0.02 1.0 T 5 -143.4799696 -0.231711E-03 0.967E-02 0.03 1.0 T 6 -143.4801582 -0.188661E-03 0.259E-02 0.03 1.0 T 7 -143.4801871 -0.289144E-04 0.646E-03 0.03 1.6 T 8 -143.4801884 -0.130405E-05 0.527E-03 0.03 1.9 T 9 -143.4801888 -0.380958E-06 0.144E-03 0.03 7.1 T 10 -143.4801888 -0.142619E-07 0.102E-03 0.03 10.0 T 11 -143.4801888 -0.944277E-08 0.621E-04 0.03 16.4 T 12 -143.4801888 0.160634E-08 0.653E-04 0.03 15.5 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.047 sec * total energy : -141.3867626 Eh change -0.7145422E-05 Eh gradient norm : 0.0004009 Eh/α predicted -0.3117249E-05 ( -56.37%) displ. norm : 0.0987892 α lambda -0.4340721E-05 maximum displ.: 0.0633223 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -143.4803039 -0.143480E+03 0.337E-02 0.03 0.0 T 2 -143.4789090 0.139492E-02 0.340E-01 0.03 1.0 T 3 -143.4802704 -0.136140E-02 0.523E-02 0.03 1.0 T 4 -143.4798908 0.379571E-03 0.581E-02 0.02 1.0 T 5 -143.4800807 -0.189904E-03 0.115E-01 0.03 1.0 T 6 -143.4803096 -0.228912E-03 0.143E-02 0.03 1.0 T 7 -143.4803108 -0.113228E-05 0.178E-02 0.03 1.0 T 8 -143.4803178 -0.701210E-05 0.125E-02 0.03 1.0 T 9 -143.4803202 -0.241342E-05 0.143E-03 0.03 7.1 T 10 -143.4803202 -0.264250E-07 0.261E-04 0.03 38.9 T 11 -143.4803202 -0.983533E-09 0.165E-04 0.03 61.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -141.3867676 Eh change -0.5047915E-05 Eh gradient norm : 0.0004059 Eh/α predicted -0.2181676E-05 ( -56.78%) displ. norm : 0.0851432 α lambda -0.3893129E-05 maximum displ.: 0.0548965 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -143.4803227 -0.143480E+03 0.536E-02 0.03 0.0 T 2 -143.4773524 0.297034E-02 0.506E-01 0.03 1.0 T 3 -143.4802003 -0.284786E-02 0.101E-01 0.03 1.0 T 4 -143.4799751 0.225136E-03 0.461E-02 0.02 1.0 T 5 -143.4800255 -0.504077E-04 0.143E-01 0.03 1.0 T 6 -143.4803575 -0.331972E-03 0.918E-03 0.03 1.1 T 7 -143.4803489 0.861596E-05 0.289E-02 0.03 1.0 T 8 -143.4803648 -0.158889E-04 0.138E-02 0.03 1.0 T 9 -143.4803679 -0.307496E-05 0.219E-03 0.03 4.6 T 10 -143.4803679 -0.706631E-07 0.558E-04 0.03 18.2 T 11 -143.4803679 -0.470220E-08 0.238E-04 0.03 42.7 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -141.3867724 Eh change -0.4819937E-05 Eh gradient norm : 0.0003223 Eh/α predicted -0.1957366E-05 ( -59.39%) displ. norm : 0.0936540 α lambda -0.4423592E-05 maximum displ.: 0.0592703 α in ANC's #1, #5, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 79 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0260748 Eh -16.3622 kcal/mol total RMSD : 1.3433634 a0 0.7109 Å total power (kW/mol): -0.8665752 (step) -4.0360 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 16.962 sec optimizer setup ... 0 min, 0.001 sec ( 0.008%) model hessian ... 0 min, 0.646 sec ( 3.807%) ANC generation ... 0 min, 0.037 sec ( 0.221%) coordinate transformation ... 0 min, 0.005 sec ( 0.032%) single point calculation ... 0 min, 16.051 sec ( 94.628%) optimization log ... 0 min, 0.039 sec ( 0.230%) hessian update ... 0 min, 0.007 sec ( 0.043%) rational function ... 0 min, 0.030 sec ( 0.178%) ================ final structure: ================ 97 xtb: 6.5.1 (b24c23e) N -3.24413493962525 2.26839092953241 3.70065573891120 Mo -4.16895510502580 3.32813042670271 5.00022760020577 N -4.79078895438560 3.15699141828871 6.80875866997418 C -3.84302560919935 3.17212352645484 7.90584511292289 C -2.72224810865021 2.20278645311126 7.53552186046350 N -2.31390861657674 2.49843468344626 6.15688501964212 C -1.90766550461494 1.28509495424225 5.44659564674986 C -2.02125010431376 1.52315166534191 3.94562947499711 C -1.27087936672276 3.53761355487597 6.11727357311710 C -1.63204559125344 4.60968603277836 5.07606185111916 N -3.05273859780345 4.87858089951572 5.19884244102951 H -1.15289849123934 2.08249224039341 3.56610744775203 H -2.03002316130555 0.55472594660317 3.42688895094266 H -0.89237104463717 0.96846150324407 5.72362105563094 H -2.60932374071600 0.48371363848456 5.70847380856786 H -1.04303411089830 5.51372700445364 5.27424699149071 H -1.38240088281500 4.27315736169523 4.05779011531170 H -1.22609876749995 4.02778172072797 7.09386322028112 H -0.28783303741443 3.10225762397594 5.90550135022496 H -4.30508366825505 2.85739614184754 8.85085367988350 H -3.44026586379626 4.18984368734058 8.04522491214248 H -3.13408167339534 1.18888285052661 7.57755721313928 H -1.88075930008401 2.26302481055084 8.23577097929883 C -3.83339423778478 1.93148240511128 2.41606554716520 C -4.81398929815124 0.76082216521245 2.56654596374688 C -5.44325865517335 0.36527316205164 1.22458929053160 C -4.42445908577962 -0.25054069492412 0.30974407295304 N -3.92048463784884 0.54052391052764 -0.63067106311213 C -2.98572151538659 0.03403707291641 -1.42920210240678 N -2.47470583003203 -1.16971352423705 -1.39955532037177 C -2.96753156300766 -2.01264464361958 -0.45608559769051 C -2.46351932905526 -3.32080333251066 -0.37700384445109 C -2.95142521829951 -4.19235707863151 0.56908017014342 C -3.95074174808560 -3.78666911464529 1.45691185152631 C -4.46123303635178 -2.51159030982106 1.40564525377974 C -3.98193881866246 -1.59096712277281 0.45244540254591 C -3.39908493750939 6.26262953268810 5.42739428382484 C -3.53716745498718 7.09617441265816 4.14181692627871 C -4.78158972873096 6.69637555130180 3.35215318303938 C -6.06023466880854 7.03213098639548 4.07035227749624 N -5.97424116984422 7.79630505324070 5.15314306162534 C -7.09080673773959 8.06280293614652 5.81889559004513 N -8.30307770450483 7.64747925709813 5.55189561591358 C -8.44265573752550 6.88995801958250 4.43388387573621 C -9.72264502986056 6.44370011356430 4.06919827110702 C -9.89008952255087 5.68534043568504 2.93428208578400 C -8.79239342273081 5.35345710246894 2.13657244056359 C -7.52830215758160 5.77917096854334 2.46691251476708 C -7.31951006677595 6.55348994865612 3.62474134274925 C -6.18618778813970 3.25106704270673 7.20131226214748 C -6.71089846625629 4.68725258304676 7.06680760099138 C -8.21645074989200 4.81463851544473 7.29077926353385 C -9.07595616469440 4.16290588075942 6.24420888509075 N -8.49451534052298 3.57387787865035 5.21075195380074 C -9.27587205723280 2.96997693732199 4.31761079494907 N -10.57580602497704 2.85265593276905 4.33736507251442 C -11.21670175791816 3.46582150731443 5.36583031562953 C -12.61799418605437 3.40622517361994 5.42929189248311 C -13.28771344268841 4.02649556123483 6.45751741583725 C -12.58292317097295 4.71822267955040 7.44531956145242 C -11.21025610033707 4.78843566613282 7.40998948664703 C -10.49342427358989 4.16356420204268 6.37332387277169 H -3.05579103556759 1.66740818231748 1.68731859792203 H -4.37732226442848 2.80046650238868 2.03022529027155 H -5.59575227438254 1.07430289010700 3.27215754032977 H -4.29006438948095 -0.10224721033906 2.98740658066724 H -6.26075973713974 -0.33646856998366 1.39756448013816 H -5.84539321017481 1.25572413617143 0.73938436950720 H -2.59915543973465 0.70701251291959 -2.18725385801536 H -1.69649204803235 -3.61352548676477 -1.07709190822504 H -2.56479811351821 -5.19953738919546 0.62504135777726 H -4.32774899423252 -4.48636542147740 2.18897529702101 H -5.24030289412339 -2.21535998698826 2.09140607845434 H -4.35862246471922 6.29582934671284 5.95501472012662 H -2.64048417624475 6.73296734568170 6.06796089947532 H -2.65254292989434 6.95561326232437 3.51623872246281 H -3.61347916937100 8.14699927213618 4.42014298875220 H -4.78330231171287 7.20093439450653 2.38113209101093 H -4.75166282094293 5.61151748298625 3.17211449137882 H -6.97723724437751 8.68865263326001 6.69792268471849 H -10.55932977528188 6.71566946269960 4.69502107386617 H -10.87501161748400 5.33908415400168 2.65636443304970 H -8.94633187214710 4.75621207918652 1.24922666598037 H -6.68978823033411 5.52336701763053 1.83708070032759 H -6.32398775830927 2.90306175063125 8.23509703872944 H -6.78283419669501 2.61794223569710 6.53548130617815 H -6.19504856904284 5.33223387307625 7.78376391714106 H -6.47263078938812 5.01730474307442 6.05417855741978 H -8.48475963985608 4.40216000259019 8.26842301292970 H -8.47406132030302 5.88014082138271 7.29860857284266 H -8.76123715905493 2.49614662746697 3.48748579156387 H -13.14001627441967 2.87126520135643 4.65100719764752 H -14.36611316967012 3.98297168105850 6.50244083039753 H -13.12478345597166 5.20412452735194 8.24352907939605 H -10.67788130597142 5.33543032068219 8.17234346498752 N -5.70316606583011 3.60659306030284 4.26306537032957 H -6.66702720585822 3.76324569764578 4.00788237851595 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9150 N1-C8=1.4529 N1-C24=1.4529 Mo2-N1=1.9150 Mo2-N3=1.9201 Mo2-N6=2.3383 Mo2-C10=2.8432 Mo2-N11=1.9208 Mo2-N96=1.7247 N3-Mo2=1.9201 N3-C4=1.4499 N3-C50=1.4526 C4-N3=1.4499 C4-C5=1.5274 C4-H20=1.0980 C4-H21=1.1034 C5-C4=1.5274 C5-N6=1.4679 C5-H22=1.0952 C5-H23=1.0964 N6-Mo2=2.3383 N6-C5=1.4679 N6-C7=1.4635 N6-C9=1.4729 C7-N6=1.4635 C7-C8=1.5240 C7-H14=1.0990 C7-H15=1.0969 C8-N1=1.4529 C8-C7=1.5240 C8-H12=1.1004 C8-H13=1.0986 C9-N6=1.4729 C9-C10=1.5375 C9-H18=1.0936 C9-H19=1.0958 C10-Mo2=2.8432 C10-C9=1.5375 C10-N11=1.4511 C10-H16=1.0970 C10-H17=1.1011 N11-Mo2=1.9208 N11-C10=1.4511 N11-C37=1.4449 H12-C8=1.1004 H13-C8=1.0986 H14-C7=1.0990 H15-C7=1.0969 H16-C10=1.0970 H17-C10=1.1011 H18-C9=1.0936 H19-C9=1.0958 H20-C4=1.0980 H21-C4=1.1034 H22-C5=1.0952 H23-C5=1.0964 C24-N1=1.4529 C24-C25=1.5345 C24-H63=1.0979 C24-H64=1.0954 C25-C24=1.5345 C25-C26=1.5340 C25-H65=1.0988 C25-H66=1.0939 C26-C25=1.5340 C26-C27=1.5014 C26-H67=1.0912 C26-H68=1.0909 C27-C26=1.5014 C27-N28=1.3282 C27-C36=1.4188 N28-C27=1.3282 N28-C29=1.3296 C29-N28=1.3296 C29-N30=1.3081 C29-H69=1.0849 N30-C29=1.3081 N30-C31=1.3578 C31-N30=1.3578 C31-C32=1.4041 C31-C36=1.4256 C32-C31=1.4041 C32-C33=1.3758 C32-H70=1.0790 C33-C32=1.3758 C33-C34=1.3969 C33-H71=1.0803 C34-C33=1.3969 C34-C35=1.3744 C34-H72=1.0806 C35-C34=1.3744 C35-C36=1.4092 C35-H73=1.0793 C36-C27=1.4188 C36-C31=1.4256 C36-C35=1.4092 C37-N11=1.4449 C37-C38=1.5384 C37-H74=1.0955 C37-H75=1.0986 C38-C37=1.5384 C38-C39=1.5271 C38-H76=1.0926 C38-H77=1.0897 C39-C38=1.5271 C39-C40=1.5045 C39-H78=1.0943 C39-H79=1.1001 C40-C39=1.5045 C40-N41=1.3281 C40-C49=1.4190 N41-C40=1.3281 N41-C42=1.3270 C42-N41=1.3270 C42-N43=1.3090 C42-H80=1.0850 N43-C42=1.3090 N43-C44=1.3577 C44-N43=1.3577 C44-C45=1.4038 C44-C49=1.4246 C45-C44=1.4038 C45-C46=1.3752 C45-H81=1.0797 C46-C45=1.3752 C46-C47=1.3969 C46-H82=1.0804 C47-C46=1.3969 C47-C48=1.3741 C47-H83=1.0806 C48-C47=1.3741 C48-C49=1.4085 C48-H84=1.0795 C49-C40=1.4190 C49-C44=1.4246 C49-C48=1.4085 C50-N3=1.4526 C50-C51=1.5349 C50-H85=1.0995 C50-H86=1.0955 C51-C50=1.5349 C51-C52=1.5274 C51-H87=1.0937 C51-H88=1.0914 C52-C51=1.5274 C52-C53=1.5029 C52-H89=1.0945 C52-H90=1.0962 C53-C52=1.5029 C53-N54=1.3240 C53-C62=1.4233 N54-C53=1.3240 N54-C55=1.3315 C55-N54=1.3315 C55-N56=1.3054 C55-H91=1.0856 N56-C55=1.3054 N56-C57=1.3581 C57-N56=1.3581 C57-C58=1.4040 C57-C62=1.4230 C58-C57=1.4040 C58-C59=1.3750 C58-H92=1.0791 C59-C58=1.3750 C59-C60=1.3968 C59-H93=1.0802 C60-C59=1.3968 C60-C61=1.3749 C60-H94=1.0802 C61-C60=1.3749 C61-C62=1.4068 C61-H95=1.0788 C62-C53=1.4233 C62-C57=1.4230 C62-C61=1.4068 H63-C24=1.0979 H64-C24=1.0954 H65-C25=1.0988 H66-C25=1.0939 H67-C26=1.0912 H68-C26=1.0909 H69-C29=1.0849 H70-C32=1.0790 H71-C33=1.0803 H72-C34=1.0806 H73-C35=1.0793 H74-C37=1.0955 H75-C37=1.0986 H76-C38=1.0926 H77-C38=1.0897 H78-C39=1.0943 H79-C39=1.1001 H80-C42=1.0850 H81-C45=1.0797 H82-C46=1.0804 H83-C47=1.0806 H84-C48=1.0795 H85-C50=1.0995 H86-C50=1.0955 H87-C51=1.0937 H88-C51=1.0914 H89-C52=1.0945 H90-C52=1.0962 H91-C55=1.0856 H92-C58=1.0791 H93-C59=1.0802 H94-C60=1.0802 H95-C61=1.0788 N96-Mo2=1.7247 N96-H97=1.0093 H97-N96=1.0093 C H Rav=1.0911 sigma=0.0078 Rmin=1.0788 Rmax=1.1034 45 C C Rav=1.4456 sigma=0.0619 Rmin=1.3741 Rmax=1.5384 33 N H Rav=1.0093 sigma=0.0000 Rmin=1.0093 Rmax=1.0093 1 N C Rav=1.3844 sigma=0.0642 Rmin=1.3054 Rmax=1.4729 21 Mo C Rav=2.8432 sigma=0.0000 Rmin=2.8432 Rmax=2.8432 1 Mo N Rav=1.9638 sigma=0.2017 Rmin=1.7247 Rmax=2.3383 5 selected bond angles (degree) -------------------- C8-N1-Mo2=125.16 C24-N1-Mo2=122.17 C24-N1-C8=111.81 N3-Mo2-N1=138.27 N6-Mo2-N1= 75.89 N6-Mo2-N3= 76.08 C10-Mo2-N1= 80.60 C10-Mo2-N3=107.70 C10-Mo2-N6= 55.87 N11-Mo2-N1=103.66 N11-Mo2-N3= 99.37 N11-Mo2-N6= 76.95 N11-Mo2-C10= 27.73 N96-Mo2-N1=103.23 N96-Mo2-N3= 97.40 N96-Mo2-N6=167.01 N96-Mo2-C10=137.08 N96-Mo2-N11=115.52 C4-N3-Mo2=120.01 C50-N3-Mo2=124.05 C50-N3-C4=115.01 C5-C4-N3=106.83 H20-C4-N3=111.91 H20-C4-C5=109.61 H21-C4-N3=110.11 H21-C4-C5=110.37 H21-C4-H20=108.02 N6-C5-C4=107.70 H22-C5-C4=107.60 H22-C5-N6=109.09 H23-C5-C4=111.93 H23-C5-N6=112.04 H23-C5-H22=108.36 C5-N6-Mo2=108.38 C7-N6-Mo2=105.92 C7-N6-C5=111.47 C9-N6-Mo2=107.35 C9-N6-C5=111.37 C9-N6-C7=112.04 C8-C7-N6=109.14 H14-C7-N6=111.90 H14-C7-C8=111.23 H15-C7-N6=108.20 H15-C7-C8=107.55 H15-C7-H14=108.68 C7-C8-N1=107.99 H12-C8-N1=110.20 H12-C8-C7=111.12 H13-C8-N1=111.46 H13-C8-C7=109.14 H13-C8-H12=106.95 C10-C9-N6=110.11 H18-C9-N6=108.74 H18-C9-C10=107.57 H19-C9-N6=111.11 H19-C9-C10=110.91 H19-C9-H18=108.30 C9-C10-Mo2= 85.03 N11-C10-Mo2= 38.02 N11-C10-C9=107.57 H16-C10-Mo2=148.79 H16-C10-C9=109.04 H16-C10-N11=110.96 H17-C10-Mo2= 92.29 H17-C10-C9=111.09 H17-C10-N11=110.91 H17-C10-H16=107.29 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=311.66 N3-Mo2-N1-C24=120.20 N6-Mo2-N1-C8= 0.78 N6-Mo2-N1-C24=169.31 C10-Mo2-N1-C8= 57.76 C10-Mo2-N1-C24=226.30 N11-Mo2-N1-C8= 73.28 N11-Mo2-N1-C24=241.81 N96-Mo2-N1-C8=194.11 N96-Mo2-N1-C24= 2.65 C4-N3-Mo2-N1= 72.89 C4-N3-Mo2-N6= 23.83 C4-N3-Mo2-C10=337.14 C4-N3-Mo2-N11=309.89 C4-N3-Mo2-N96=192.39 C50-N3-Mo2-N1=241.24 C50-N3-Mo2-N6=192.19 C50-N3-Mo2-C10=145.50 C50-N3-Mo2-N11=118.25 C50-N3-Mo2-N96= 0.75 C5-C4-N3-Mo2=311.97 C5-C4-N3-C50=142.60 H20-C4-N3-Mo2=192.00 H20-C4-N3-C50= 22.63 H21-C4-N3-Mo2= 71.84 H21-C4-N3-C50=262.48 N6-C5-C4-N3= 47.61 N6-C5-C4-H20=169.05 N6-C5-C4-H21=287.90 H22-C5-C4-N3=290.13 H22-C5-C4-H20= 51.57 H22-C5-C4-H21=170.42 H23-C5-C4-N3=171.19 H23-C5-C4-H20=292.63 H23-C5-C4-H21= 51.48 C5-N6-Mo2-N1=216.78 C5-N6-Mo2-N3= 5.55 C5-N6-Mo2-C10=128.68 C5-N6-Mo2-N11=108.83 C5-N6-Mo2-N96=304.50 C7-N6-Mo2-N1=336.51 C7-N6-Mo2-N3=125.28 C7-N6-Mo2-C10=248.41 C7-N6-Mo2-N11=228.56 C7-N6-Mo2-N96= 64.23 C9-N6-Mo2-N1= 96.38 C9-N6-Mo2-N3=245.15 C9-N6-Mo2-C10= 8.28 C9-N6-Mo2-N11=348.43 C9-N6-Mo2-N96=184.10 Mo2-N6-C5-C4=330.04 Mo2-N6-C5-H22= 86.55 Mo2-N6-C5-H23=206.53 C7-N6-C5-C4=213.85 C7-N6-C5-H22=330.36 C7-N6-C5-H23= 90.34 C9-N6-C5-C4= 87.91 C9-N6-C5-H22=204.41 C9-N6-C5-H23=324.40 C8-C7-N6-Mo2= 40.42 C8-C7-N6-C5=158.10 C8-C7-N6-C9=283.67 H14-C7-N6-Mo2=163.96 H14-C7-N6-C5=281.65 H14-C7-N6-C9= 47.22 H15-C7-N6-Mo2=283.66 H15-C7-N6-C5= 41.35 H15-C7-N6-C9=166.92 C7-C8-N1-Mo2= 21.41 C7-C8-N1-C24=211.85 H12-C8-N1-Mo2=259.87 H12-C8-N1-C24= 90.31 H13-C8-N1-Mo2=141.29 H13-C8-N1-C24=331.73 N1-C8-C7-N6=319.02 N1-C8-C7-H14=195.08 N1-C8-C7-H15= 76.18 H12-C8-C7-N6= 80.00 H12-C8-C7-H14=316.06 H12-C8-C7-H15=197.16 H13-C8-C7-N6=197.70 H13-C8-C7-H14= 73.76 H13-C8-C7-H15=314.86 C10-C9-N6-Mo2=346.43 C10-C9-N6-C5=227.94 C10-C9-N6-C7=102.31 H18-C9-N6-Mo2=104.05 H18-C9-N6-C5=345.56 H18-C9-N6-C7=219.93 H19-C9-N6-Mo2=223.14 H19-C9-N6-C5=104.66 H19-C9-N6-C7=339.03 Mo2-C10-C9-N6= 10.66 Mo2-C10-C9-H18=252.32 Mo2-C10-C9-H19=134.06 N11-C10-C9-N6= 41.68 N11-C10-C9-H18=283.34 N11-C10-C9-H19=165.08 H16-C10-C9-N6=162.08 H16-C10-C9-H18= 43.74 H16-C10-C9-H19=285.48 H17-C10-C9-N6=280.12 H17-C10-C9-H18=161.78 H17-C10-C9-H19= 43.52 CMA Distance (Angstroems) --------------------------- R(CMA): 0.5791 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 256 : : # atomic orbitals 255 : : # shells 149 : : # electrons 263 : : 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 -143.4803679 -0.143480E+03 0.748E-04 0.03 0.0 T 2 -143.4803666 0.129274E-05 0.100E-02 0.03 1.0 T 3 -143.4803679 -0.129363E-05 0.613E-04 0.03 16.6 T 4 -143.4803679 0.295173E-07 0.492E-04 0.03 20.6 T 5 -143.4803679 -0.334735E-07 0.467E-04 0.03 21.8 T *** convergence criteria satisfied after 5 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7061173 -19.2144 ... ... ... ... 126 2.0000 -0.3852524 -10.4833 127 2.0000 -0.3792359 -10.3195 128 2.0000 -0.3653429 -9.9415 129 2.0000 -0.3574036 -9.7254 130 2.0000 -0.3562131 -9.6931 131 2.0000 -0.3547633 -9.6536 132 0.5529 -0.2798132 -7.6141 (HOMO) 133 0.2997 -0.2788051 -7.5867 (LUMO) 134 0.1383 -0.2778735 -7.5613 135 0.0091 -0.2751532 -7.4873 136 -0.2584492 -7.0328 137 -0.2406333 -6.5480 ... ... ... 255 1.8191972 49.5029 ------------------------------------------------------------- HL-Gap 0.0010080 Eh 0.0274 eV Fermi-level -0.2984498 Eh -8.1212 eV SCC (total) 0 d, 0 h, 0 min, 0.125 sec SCC setup ... 0 min, 0.002 sec ( 1.894%) Dispersion ... 0 min, 0.002 sec ( 1.887%) classical contributions ... 0 min, 0.000 sec ( 0.163%) integral evaluation ... 0 min, 0.011 sec ( 9.176%) iterations ... 0 min, 0.060 sec ( 47.966%) molecular gradient ... 0 min, 0.047 sec ( 37.775%) printout ... 0 min, 0.001 sec ( 1.098%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.386772416348 Eh :: :: total w/o Gsasa/hb -141.342740616459 Eh :: :: gradient norm 0.000322098650 Eh/a0 :: :: HOMO-LUMO gap 0.027429846314 eV :: ::.................................................:: :: SCC energy -143.480367923554 Eh :: :: -> isotropic ES 0.167046463777 Eh :: :: -> anisotropic ES 0.021130713317 Eh :: :: -> anisotropic XC 0.105504800461 Eh :: :: -> dispersion -0.144746214741 Eh :: :: -> Gsolv -0.073590032808 Eh :: :: -> Gelec -0.029558232919 Eh :: :: -> Gsasa -0.048555679762 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.087378125795 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000013 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00032 estimated CPU time 66.69 min estimated wall time 5.56 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -19.46 -5.64 10.60 17.69 22.65 29.39 eigval : 31.47 35.81 40.53 52.33 53.90 62.39 eigval : 70.95 73.93 84.31 89.79 93.18 103.21 eigval : 113.77 116.46 138.10 153.05 157.32 160.59 eigval : 167.66 168.54 170.04 178.35 182.21 189.24 eigval : 194.74 210.70 213.19 221.73 230.43 231.84 eigval : 237.76 244.85 259.69 273.03 274.28 297.38 eigval : 306.14 311.50 332.80 337.54 353.69 364.93 eigval : 370.21 378.94 394.03 408.24 424.75 430.64 eigval : 432.78 436.04 436.62 438.74 444.75 446.99 eigval : 470.02 480.01 483.30 494.75 496.84 498.40 eigval : 509.68 510.07 514.28 516.82 517.97 527.54 eigval : 539.55 557.34 562.37 571.50 579.34 594.72 eigval : 601.13 602.93 606.94 620.76 639.13 662.26 eigval : 701.94 714.16 724.65 727.95 735.44 736.62 eigval : 747.09 756.26 758.88 759.32 793.72 797.38 eigval : 804.52 804.74 806.89 811.83 820.36 852.84 eigval : 855.27 855.56 859.35 861.80 873.09 876.18 eigval : 881.50 882.70 887.85 889.79 893.18 894.98 eigval : 895.61 897.17 898.37 908.08 914.17 918.28 eigval : 918.68 919.73 965.01 970.42 976.08 988.46 eigval : 993.37 997.86 1001.10 1019.31 1019.93 1025.22 eigval : 1033.37 1037.72 1040.28 1046.48 1056.07 1068.40 eigval : 1069.82 1073.17 1074.32 1075.54 1081.56 1085.59 eigval : 1090.00 1102.74 1105.99 1110.19 1115.87 1122.56 eigval : 1141.28 1144.60 1145.53 1146.98 1154.81 1158.21 eigval : 1161.30 1173.86 1175.16 1178.39 1180.28 1182.40 eigval : 1187.76 1194.08 1201.48 1204.33 1206.26 1209.22 eigval : 1213.85 1215.68 1218.69 1237.27 1237.97 1238.49 eigval : 1243.25 1245.45 1246.52 1253.44 1257.00 1261.05 eigval : 1268.83 1272.12 1279.91 1282.27 1284.40 1289.57 eigval : 1299.19 1306.07 1308.81 1312.43 1316.99 1317.36 eigval : 1321.41 1324.19 1325.65 1328.89 1334.31 1337.99 eigval : 1339.44 1343.47 1346.31 1352.53 1355.94 1358.45 eigval : 1360.64 1367.62 1369.11 1372.46 1373.18 1417.90 eigval : 1425.14 1425.72 1428.92 1435.07 1441.05 1444.38 eigval : 1445.28 1447.42 1449.35 1453.38 1457.99 1460.80 eigval : 1464.83 1465.06 1470.86 1472.25 1473.29 1474.59 eigval : 1476.61 1491.47 1492.90 1496.67 1500.44 1524.15 eigval : 1527.56 1539.93 1569.00 1570.90 1575.69 2819.69 eigval : 2847.37 2859.86 2872.75 2873.59 2883.43 2888.07 eigval : 2891.46 2899.28 2900.78 2908.54 2916.05 2918.72 eigval : 2919.73 2921.30 2922.67 2928.05 2933.36 2935.97 eigval : 2941.21 2942.33 2948.31 2954.94 2955.77 2964.49 eigval : 2971.71 2980.36 2992.16 3000.96 3007.78 3008.84 eigval : 3019.04 3020.53 3069.04 3069.56 3073.18 3078.06 eigval : 3078.58 3081.46 3087.80 3088.98 3093.22 3095.31 eigval : 3098.49 3098.79 3451.73 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7061179 -19.2144 ... ... ... ... 120 2.0000 -0.3935196 -10.7082 121 2.0000 -0.3918810 -10.6636 122 2.0000 -0.3912791 -10.6472 123 2.0000 -0.3904825 -10.6256 124 2.0000 -0.3891096 -10.5882 125 2.0000 -0.3890370 -10.5862 126 2.0000 -0.3852532 -10.4833 127 2.0000 -0.3792367 -10.3196 128 2.0000 -0.3653436 -9.9415 129 2.0000 -0.3574033 -9.7254 130 2.0000 -0.3562132 -9.6931 131 2.0000 -0.3547631 -9.6536 132 0.5528 -0.2798131 -7.6141 (HOMO) 133 0.2997 -0.2788050 -7.5867 (LUMO) 134 0.1384 -0.2778746 -7.5614 135 0.0091 -0.2751530 -7.4873 136 -0.2584502 -7.0328 137 -0.2406331 -6.5480 138 -0.2404202 -6.5422 139 -0.2397876 -6.5250 140 -0.2240294 -6.0962 141 -0.2022889 -5.5046 142 -0.2017950 -5.4911 143 -0.2004869 -5.4555 ... ... ... 255 1.8191961 49.5028 ------------------------------------------------------------- HL-Gap 0.0010081 Eh 0.0274 eV Fermi-level -0.2984498 Eh -8.1212 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.253 26.585 7.658 2 42 Mo 4.900 0.617 356.724 38.846 3 7 N 2.678 -0.252 26.548 7.652 4 6 C 3.867 0.006 20.442 6.429 5 6 C 3.786 -0.010 20.770 6.491 6 7 N 3.464 -0.127 23.744 7.237 7 6 C 3.797 -0.006 20.686 6.476 8 6 C 3.826 0.012 20.356 6.420 9 6 C 3.785 -0.018 20.918 6.515 10 6 C 3.946 -0.000 20.516 6.436 11 7 N 2.676 -0.235 26.140 7.593 12 1 H 0.923 0.058 2.223 2.332 13 1 H 0.923 0.052 2.292 2.367 14 1 H 0.923 0.067 2.124 2.279 15 1 H 0.924 0.071 2.076 2.253 16 1 H 0.924 0.072 2.059 2.244 17 1 H 0.923 0.064 2.152 2.294 18 1 H 0.924 0.079 1.987 2.205 19 1 H 0.924 0.072 2.059 2.244 20 1 H 0.923 0.060 2.197 2.318 21 1 H 0.923 0.061 2.184 2.311 22 1 H 0.924 0.072 2.060 2.245 23 1 H 0.924 0.070 2.086 2.258 24 6 C 3.850 0.017 20.259 6.402 25 6 C 3.802 -0.057 21.595 6.616 26 6 C 3.809 -0.073 21.881 6.659 27 6 C 2.959 0.095 25.890 8.346 28 7 N 1.837 -0.308 28.835 7.958 29 6 C 2.894 0.153 24.688 8.147 30 7 N 1.836 -0.315 29.002 7.981 31 6 C 2.986 0.101 25.759 8.325 32 6 C 2.918 -0.054 29.345 8.883 33 6 C 2.916 -0.033 28.817 8.803 34 6 C 2.915 -0.036 28.891 8.814 35 6 C 2.914 -0.051 29.265 8.871 36 6 C 2.975 -0.025 28.627 8.776 37 6 C 3.787 0.003 20.541 6.455 38 6 C 3.801 -0.071 21.852 6.655 39 6 C 3.807 -0.076 21.947 6.669 40 6 C 2.956 0.101 25.760 8.325 41 7 N 1.836 -0.299 28.595 7.924 42 6 C 2.896 0.151 24.729 8.153 43 7 N 1.837 -0.323 29.232 8.012 44 6 C 2.989 0.110 25.557 8.293 45 6 C 2.919 -0.054 29.350 8.884 46 6 C 2.916 -0.032 28.800 8.800 47 6 C 2.915 -0.038 28.938 8.821 48 6 C 2.914 -0.056 29.384 8.889 49 6 C 2.976 -0.019 28.484 8.754 50 6 C 3.823 0.007 20.439 6.433 51 6 C 3.801 -0.070 21.833 6.653 52 6 C 3.806 -0.073 21.896 6.661 53 6 C 2.956 0.107 25.640 8.305 54 7 N 1.835 -0.309 28.850 7.960 55 6 C 2.898 0.158 24.578 8.129 56 7 N 1.836 -0.319 29.114 7.996 57 6 C 2.990 0.104 25.693 8.315 58 6 C 2.919 -0.054 29.352 8.884 59 6 C 2.916 -0.031 28.785 8.798 60 6 C 2.916 -0.035 28.862 8.810 61 6 C 2.915 -0.049 29.209 8.862 62 6 C 2.977 -0.025 28.619 8.775 63 1 H 0.923 0.047 2.354 2.399 64 1 H 0.924 0.064 2.153 2.294 65 1 H 0.923 0.059 2.206 2.323 66 1 H 0.924 0.050 2.323 2.384 67 1 H 0.924 0.050 2.315 2.379 68 1 H 0.924 0.055 2.263 2.352 69 1 H 0.925 0.016 2.796 2.615 70 1 H 0.926 0.039 2.462 2.454 71 1 H 0.926 0.035 2.517 2.481 72 1 H 0.926 0.034 2.525 2.485 73 1 H 0.926 0.032 2.555 2.500 74 1 H 0.924 0.074 2.038 2.232 75 1 H 0.923 0.057 2.234 2.337 76 1 H 0.924 0.057 2.236 2.339 77 1 H 0.925 0.069 2.092 2.262 78 1 H 0.924 0.061 2.192 2.316 79 1 H 0.923 0.074 2.046 2.237 80 1 H 0.925 0.019 2.751 2.594 81 1 H 0.926 0.028 2.618 2.530 82 1 H 0.926 0.027 2.625 2.533 83 1 H 0.926 0.032 2.564 2.504 84 1 H 0.926 0.032 2.564 2.504 85 1 H 0.923 0.042 2.420 2.433 86 1 H 0.924 0.072 2.064 2.247 87 1 H 0.924 0.043 2.408 2.427 88 1 H 0.924 0.079 1.986 2.204 89 1 H 0.924 0.055 2.262 2.352 90 1 H 0.924 0.060 2.200 2.319 91 1 H 0.925 0.008 2.923 2.674 92 1 H 0.926 0.041 2.436 2.441 93 1 H 0.926 0.039 2.461 2.453 94 1 H 0.926 0.039 2.464 2.455 95 1 H 0.926 0.034 2.524 2.485 96 7 N 1.717 -0.484 33.750 8.592 97 1 H 0.861 0.203 1.089 1.635 Mol. C6AA /au·bohr⁶ : 116129.008851 Mol. C8AA /au·bohr⁸ : 3100144.446564 Mol. α(0) /au : 538.670623 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 3.356 -- 2 Mo 1.150 8 C 1.001 24 C 0.996 2 42 Mo 7.022 -- 96 N 2.165 1 N 1.150 11 N 1.133 3 N 1.112 6 N 0.326 3 7 N 3.358 -- 2 Mo 1.112 4 C 1.000 50 C 0.995 4 6 C 3.984 -- 3 N 1.000 5 C 0.987 20 H 0.959 21 H 0.936 5 6 C 3.969 -- 4 C 0.987 6 N 0.975 23 H 0.964 22 H 0.954 6 7 N 3.417 -- 7 C 0.981 5 C 0.975 9 C 0.972 2 Mo 0.326 7 6 C 3.972 -- 8 C 0.989 6 N 0.981 14 H 0.962 15 H 0.948 8 6 C 3.985 -- 1 N 1.001 7 C 0.989 13 H 0.959 12 H 0.946 9 6 C 3.967 -- 10 C 0.980 6 N 0.972 19 H 0.963 18 H 0.962 10 6 C 3.981 -- 11 N 0.992 9 C 0.980 16 H 0.959 17 H 0.931 11 7 N 3.377 -- 2 Mo 1.133 37 C 0.999 10 C 0.992 12 1 H 0.995 -- 8 C 0.946 13 1 H 0.996 -- 8 C 0.959 14 1 H 0.994 -- 7 C 0.962 15 1 H 0.994 -- 7 C 0.948 16 1 H 0.994 -- 10 C 0.959 17 1 H 0.994 -- 10 C 0.931 18 1 H 0.993 -- 9 C 0.962 19 1 H 0.994 -- 9 C 0.963 20 1 H 0.996 -- 4 C 0.959 21 1 H 0.995 -- 4 C 0.936 22 1 H 0.994 -- 5 C 0.954 23 1 H 0.994 -- 5 C 0.964 24 6 C 3.981 -- 1 N 0.996 25 C 0.983 63 H 0.960 64 H 0.937 25 6 C 3.983 -- 26 C 0.984 24 C 0.983 66 H 0.967 65 H 0.939 26 6 C 3.994 -- 27 C 1.011 25 C 0.984 68 H 0.972 67 H 0.963 27 6 C 3.841 -- 28 N 1.420 36 C 1.254 26 C 1.011 28 7 N 2.999 -- 27 C 1.420 29 C 1.360 29 6 C 3.946 -- 30 N 1.494 28 N 1.360 69 H 0.957 30 7 N 2.959 -- 29 C 1.494 31 C 1.254 31 6 C 3.969 -- 32 C 1.298 30 N 1.254 36 C 1.235 32 6 C 3.932 -- 33 C 1.498 31 C 1.298 70 H 0.969 33 6 C 3.946 -- 32 C 1.498 34 C 1.357 71 H 0.971 34 6 C 3.971 -- 35 C 1.510 33 C 1.357 72 H 0.971 35 6 C 3.918 -- 34 C 1.510 36 C 1.285 73 H 0.966 36 6 C 3.989 -- 35 C 1.285 27 C 1.254 31 C 1.235 37 6 C 3.977 -- 11 N 0.999 38 C 0.981 75 H 0.957 74 H 0.929 38 6 C 3.992 -- 39 C 1.007 37 C 0.981 77 H 0.971 76 H 0.969 39 6 C 3.994 -- 40 C 1.011 38 C 1.007 78 H 0.952 79 H 0.909 40 6 C 3.854 -- 41 N 1.416 49 C 1.250 39 C 1.011 41 7 N 3.012 -- 40 C 1.416 42 C 1.363 42 6 C 3.945 -- 43 N 1.486 41 N 1.363 80 H 0.956 43 7 N 2.968 -- 42 C 1.486 44 C 1.253 44 6 C 3.971 -- 45 C 1.297 43 N 1.253 49 C 1.237 45 6 C 3.942 -- 46 C 1.496 44 C 1.297 81 H 0.969 46 6 C 3.951 -- 45 C 1.496 47 C 1.354 82 H 0.971 47 6 C 3.975 -- 48 C 1.511 46 C 1.354 83 H 0.971 48 6 C 3.921 -- 47 C 1.511 49 C 1.283 84 H 0.966 49 6 C 3.989 -- 48 C 1.283 40 C 1.250 44 C 1.237 50 6 C 3.980 -- 3 N 0.995 51 C 0.983 85 H 0.961 86 H 0.933 51 6 C 3.989 -- 52 C 1.006 50 C 0.983 87 H 0.972 88 H 0.936 52 6 C 3.995 -- 53 C 1.015 51 C 1.006 89 H 0.956 90 H 0.946 53 6 C 3.874 -- 54 N 1.432 62 C 1.235 52 C 1.015 54 7 N 3.036 -- 53 C 1.432 55 C 1.345 55 6 C 3.949 -- 56 N 1.500 54 N 1.345 91 H 0.955 56 7 N 2.964 -- 55 C 1.500 57 C 1.247 57 6 C 3.971 -- 58 C 1.298 56 N 1.247 62 C 1.242 58 6 C 3.939 -- 59 C 1.501 57 C 1.298 92 H 0.969 59 6 C 3.956 -- 58 C 1.501 60 C 1.358 93 H 0.970 60 6 C 3.971 -- 61 C 1.508 59 C 1.358 94 H 0.970 61 6 C 3.932 -- 60 C 1.508 62 C 1.295 95 H 0.967 62 6 C 3.989 -- 61 C 1.295 57 C 1.242 53 C 1.235 63 1 H 0.996 -- 24 C 0.960 64 1 H 0.994 -- 24 C 0.937 65 1 H 0.994 -- 25 C 0.939 66 1 H 0.997 -- 25 C 0.967 67 1 H 0.993 -- 26 C 0.963 68 1 H 0.996 -- 26 C 0.972 69 1 H 0.999 -- 29 C 0.957 70 1 H 0.998 -- 32 C 0.969 71 1 H 0.998 -- 33 C 0.971 72 1 H 0.998 -- 34 C 0.971 73 1 H 0.999 -- 35 C 0.966 74 1 H 0.994 -- 37 C 0.929 75 1 H 0.996 -- 37 C 0.957 76 1 H 0.996 -- 38 C 0.969 77 1 H 0.995 -- 38 C 0.971 78 1 H 0.990 -- 39 C 0.952 79 1 H 0.990 -- 39 C 0.909 80 1 H 0.999 -- 42 C 0.956 81 1 H 0.999 -- 45 C 0.969 82 1 H 0.998 -- 46 C 0.971 83 1 H 0.998 -- 47 C 0.971 84 1 H 0.999 -- 48 C 0.966 85 1 H 0.997 -- 50 C 0.961 86 1 H 0.994 -- 50 C 0.933 87 1 H 0.997 -- 51 C 0.972 88 1 H 0.993 -- 51 C 0.936 89 1 H 0.992 -- 52 C 0.956 90 1 H 0.991 -- 52 C 0.946 91 1 H 0.999 -- 55 C 0.955 92 1 H 0.998 -- 58 C 0.969 93 1 H 0.998 -- 59 C 0.970 94 1 H 0.998 -- 60 C 0.970 95 1 H 0.999 -- 61 C 0.967 96 7 N 3.335 -- 2 Mo 2.165 97 H 0.895 97 1 H 0.957 -- 96 N 0.895 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 5.721 -0.156 4.739 full: 5.683 -0.807 4.951 19.266 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -135.339 79.625 3.540 32.461 5.252 131.799 q+dip: -126.885 85.820 -9.189 28.895 -1.322 136.074 full: -129.575 85.782 -6.921 32.190 -5.247 136.496 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 764.8174984 center of mass at/Å : -5.7422368 3.1521153 4.1845667 moments of inertia/u·Å² : 0.6712686E+04 0.1368730E+05 0.1625351E+05 rotational constants/cm⁻¹ : 0.2511309E-02 0.1231626E-02 0.1037169E-02 * 100 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9150007 2 42 Mo 3 7 N 1.9200915 3 7 N 4 6 C 1.4498563 4 6 C 5 6 C 1.5273822 5 6 C 6 7 N 1.4679199 6 7 N 7 6 C 1.4634679 1 7 N 8 6 C 1.4528735 7 6 C 8 6 C 1.5239660 6 7 N 9 6 C 1.4728789 9 6 C 10 6 C 1.5374989 2 42 Mo 11 7 N 1.9207510 (max) 10 6 C 11 7 N 1.4511198 8 6 C 12 1 H 1.1004243 8 6 C 13 1 H 1.0986434 7 6 C 14 1 H 1.0990100 7 6 C 15 1 H 1.0968668 10 6 C 16 1 H 1.0970425 10 6 C 17 1 H 1.1011138 9 6 C 18 1 H 1.0936168 9 6 C 19 1 H 1.0957931 4 6 C 20 1 H 1.0979947 4 6 C 21 1 H 1.1033570 5 6 C 22 1 H 1.0951596 5 6 C 23 1 H 1.0963946 1 7 N 24 6 C 1.4528958 24 6 C 25 6 C 1.5344891 25 6 C 26 6 C 1.5340427 27 6 C 28 7 N 1.3282147 28 7 N 29 6 C 1.3296478 29 6 C 30 7 N 1.3080641 30 7 N 31 6 C 1.3577723 31 6 C 32 6 C 1.4041231 32 6 C 33 6 C 1.3757665 33 6 C 34 6 C 1.3969473 34 6 C 35 6 C 1.3744293 27 6 C 36 6 C 1.4187781 31 6 C 36 6 C 1.4255746 35 6 C 36 6 C 1.4092056 11 7 N 37 6 C 1.4449162 37 6 C 38 6 C 1.5383671 38 6 C 39 6 C 1.5270872 40 6 C 41 7 N 1.3280787 41 7 N 42 6 C 1.3270141 42 6 C 43 7 N 1.3089629 43 7 N 44 6 C 1.3576712 44 6 C 45 6 C 1.4037502 45 6 C 46 6 C 1.3752026 46 6 C 47 6 C 1.3969339 47 6 C 48 6 C 1.3741484 40 6 C 49 6 C 1.4189578 44 6 C 49 6 C 1.4245627 48 6 C 49 6 C 1.4084502 3 7 N 50 6 C 1.4526138 50 6 C 51 6 C 1.5349404 51 6 C 52 6 C 1.5274418 53 6 C 54 7 N 1.3240321 54 7 N 55 6 C 1.3315090 55 6 C 56 7 N 1.3053670 56 7 N 57 6 C 1.3581091 57 6 C 58 6 C 1.4039943 58 6 C 59 6 C 1.3749572 59 6 C 60 6 C 1.3967710 60 6 C 61 6 C 1.3749157 53 6 C 62 6 C 1.4233367 57 6 C 62 6 C 1.4230316 61 6 C 62 6 C 1.4067651 24 6 C 63 1 H 1.0979409 24 6 C 64 1 H 1.0953830 25 6 C 65 1 H 1.0987772 25 6 C 66 1 H 1.0938510 26 6 C 67 1 H 1.0911783 26 6 C 68 1 H 1.0908892 29 6 C 69 1 H 1.0848834 32 6 C 70 1 H 1.0789535 33 6 C 71 1 H 1.0802891 34 6 C 72 1 H 1.0805677 35 6 C 73 1 H 1.0793379 37 6 C 74 1 H 1.0955355 37 6 C 75 1 H 1.0986440 38 6 C 76 1 H 1.0925504 38 6 C 77 1 H 1.0897348 39 6 C 78 1 H 1.0942873 39 6 C 79 1 H 1.1001031 42 6 C 80 1 H 1.0850229 45 6 C 81 1 H 1.0796588 46 6 C 82 1 H 1.0803719 47 6 C 83 1 H 1.0806393 48 6 C 84 1 H 1.0794580 50 6 C 85 1 H 1.0994579 50 6 C 86 1 H 1.0955204 51 6 C 87 1 H 1.0936766 51 6 C 88 1 H 1.0913861 52 6 C 89 1 H 1.0944934 52 6 C 90 1 H 1.0962299 55 6 C 91 1 H 1.0855745 58 6 C 92 1 H 1.0790813 59 6 C 93 1 H 1.0802123 60 6 C 94 1 H 1.0802092 61 6 C 95 1 H 1.0788002 (min) 2 42 Mo 96 7 N 1.7247473 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0910692 1.1033570 1.0788002 6 C 6 C 30 1.4398606 1.5383671 1.3741484 6 C 7 N 21 1.3844279 1.4728789 1.3053670 7 N 42 Mo 4 1.8701476 1.9207510 1.7247473 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -19.46 -5.64 10.60 17.69 22.65 29.39 eigval : 31.47 35.81 40.53 52.33 53.90 62.39 eigval : 70.95 73.93 84.31 89.79 93.18 103.21 eigval : 113.77 116.46 138.10 153.05 157.32 160.59 eigval : 167.66 168.54 170.04 178.35 182.21 189.24 eigval : 194.74 210.70 213.19 221.73 230.43 231.84 eigval : 237.76 244.85 259.69 273.03 274.28 297.38 eigval : 306.14 311.50 332.80 337.54 353.69 364.93 eigval : 370.21 378.94 394.03 408.24 424.75 430.64 eigval : 432.78 436.04 436.62 438.74 444.75 446.99 eigval : 470.02 480.01 483.30 494.75 496.84 498.40 eigval : 509.68 510.07 514.28 516.82 517.97 527.54 eigval : 539.55 557.34 562.37 571.50 579.34 594.72 eigval : 601.13 602.93 606.94 620.76 639.13 662.26 eigval : 701.94 714.16 724.65 727.95 735.44 736.62 eigval : 747.09 756.26 758.88 759.32 793.72 797.38 eigval : 804.52 804.74 806.89 811.83 820.36 852.84 eigval : 855.27 855.56 859.35 861.80 873.09 876.18 eigval : 881.50 882.70 887.85 889.79 893.18 894.98 eigval : 895.61 897.17 898.37 908.08 914.17 918.28 eigval : 918.68 919.73 965.01 970.42 976.08 988.46 eigval : 993.37 997.86 1001.10 1019.31 1019.93 1025.22 eigval : 1033.37 1037.72 1040.28 1046.48 1056.07 1068.40 eigval : 1069.82 1073.17 1074.32 1075.54 1081.56 1085.59 eigval : 1090.00 1102.74 1105.99 1110.19 1115.87 1122.56 eigval : 1141.28 1144.60 1145.53 1146.98 1154.81 1158.21 eigval : 1161.30 1173.86 1175.16 1178.39 1180.28 1182.40 eigval : 1187.76 1194.08 1201.48 1204.33 1206.26 1209.22 eigval : 1213.85 1215.68 1218.69 1237.27 1237.97 1238.49 eigval : 1243.25 1245.45 1246.52 1253.44 1257.00 1261.05 eigval : 1268.83 1272.12 1279.91 1282.27 1284.40 1289.57 eigval : 1299.19 1306.07 1308.81 1312.43 1316.99 1317.36 eigval : 1321.41 1324.19 1325.65 1328.89 1334.31 1337.99 eigval : 1339.44 1343.47 1346.31 1352.53 1355.94 1358.45 eigval : 1360.64 1367.62 1369.11 1372.46 1373.18 1417.90 eigval : 1425.14 1425.72 1428.92 1435.07 1441.05 1444.38 eigval : 1445.28 1447.42 1449.35 1453.38 1457.99 1460.80 eigval : 1464.83 1465.06 1470.86 1472.25 1473.29 1474.59 eigval : 1476.61 1491.47 1492.90 1496.67 1500.44 1524.15 eigval : 1527.56 1539.93 1569.00 1570.90 1575.69 2819.69 eigval : 2847.37 2859.86 2872.75 2873.59 2883.43 2888.07 eigval : 2891.46 2899.28 2900.78 2908.54 2916.05 2918.72 eigval : 2919.73 2921.30 2922.67 2928.05 2933.36 2935.97 eigval : 2941.21 2942.33 2948.31 2954.94 2955.77 2964.49 eigval : 2971.71 2980.36 2992.16 3000.96 3007.78 3008.84 eigval : 3019.04 3020.53 3069.04 3069.56 3073.18 3078.06 eigval : 3078.58 3081.46 3087.80 3088.98 3093.22 3095.31 eigval : 3098.49 3098.79 3451.73 reduced masses (amu) 1: 20.01 2: 12.58 3: 18.42 4: 23.50 5: 15.71 6: 16.33 7: 13.17 8: 14.89 9: 13.43 10: 11.64 11: 12.14 12: 11.28 13: 15.12 14: 11.28 15: 13.28 16: 17.57 17: 18.17 18: 11.88 19: 13.90 20: 11.49 21: 11.60 22: 21.99 23: 14.47 24: 18.95 25: 13.56 26: 18.29 27: 13.01 28: 16.45 29: 11.37 30: 11.84 31: 11.50 32: 13.69 33: 11.16 34: 11.22 35: 20.44 36: 16.50 37: 12.50 38: 11.70 39: 16.38 40: 16.34 41: 10.92 42: 18.99 43: 10.77 44: 9.98 45: 12.92 46: 13.21 47: 11.82 48: 23.44 49: 14.05 50: 21.12 51: 17.00 52: 16.58 53: 10.05 54: 9.31 55: 9.19 56: 11.68 57: 10.75 58: 10.49 59: 11.53 60: 9.81 61: 9.60 62: 9.91 63: 10.27 64: 10.18 65: 9.91 66: 10.63 67: 9.44 68: 11.61 69: 10.93 70: 11.83 71: 11.93 72: 11.48 73: 11.40 74: 10.81 75: 12.02 76: 11.92 77: 10.29 78: 11.39 79: 11.71 80: 12.05 81: 10.06 82: 10.40 83: 11.26 84: 11.60 85: 10.54 86: 10.82 87: 10.33 88: 10.45 89: 10.30 90: 4.38 91: 3.86 92: 9.90 93: 8.72 94: 9.64 95: 10.78 96: 10.71 97: 11.33 98: 4.98 99: 4.70 100: 4.38 101: 5.54 102: 5.69 103: 11.34 104: 11.34 105: 11.28 106: 3.79 107: 6.54 108: 3.82 109: 3.68 110: 3.58 111: 5.80 112: 5.82 113: 6.22 114: 8.29 115: 10.84 116: 10.88 117: 6.87 118: 4.78 119: 6.85 120: 5.29 121: 4.04 122: 4.47 123: 3.88 124: 8.47 125: 9.14 126: 3.32 127: 3.35 128: 3.22 129: 8.12 130: 7.90 131: 7.87 132: 16.91 133: 11.08 134: 12.32 135: 9.60 136: 8.22 137: 9.33 138: 8.23 139: 7.75 140: 8.66 141: 6.74 142: 8.07 143: 8.31 144: 7.45 145: 7.57 146: 7.68 147: 6.30 148: 6.36 149: 7.27 150: 9.39 151: 8.05 152: 7.25 153: 8.09 154: 7.77 155: 7.27 156: 7.97 157: 4.64 158: 5.79 159: 5.48 160: 5.26 161: 9.09 162: 4.87 163: 5.18 164: 3.52 165: 3.65 166: 2.82 167: 2.92 168: 5.67 169: 6.75 170: 6.21 171: 8.03 172: 8.30 173: 6.42 174: 9.09 175: 4.51 176: 4.61 177: 4.42 178: 5.20 179: 5.02 180: 4.51 181: 5.20 182: 5.38 183: 5.36 184: 5.22 185: 3.44 186: 3.35 187: 3.55 188: 3.35 189: 8.18 190: 4.59 191: 7.54 192: 4.61 193: 9.58 194: 4.13 195: 5.63 196: 4.39 197: 5.13 198: 4.87 199: 6.43 200: 9.11 201: 4.08 202: 6.44 203: 5.40 204: 6.27 205: 7.59 206: 3.92 207: 6.55 208: 9.45 209: 8.70 210: 9.14 211: 9.10 212: 10.30 213: 10.58 214: 7.29 215: 7.21 216: 5.24 217: 9.70 218: 9.14 219: 8.67 220: 7.53 221: 8.66 222: 3.22 223: 2.13 224: 2.09 225: 2.83 226: 7.02 227: 2.07 228: 3.07 229: 4.73 230: 2.69 231: 2.32 232: 1.97 233: 4.01 234: 2.48 235: 2.17 236: 7.88 237: 4.42 238: 10.51 239: 10.77 240: 11.32 241: 11.35 242: 11.67 243: 11.44 244: 11.43 245: 11.49 246: 1.78 247: 1.81 248: 1.87 249: 1.74 250: 1.78 251: 1.75 252: 1.76 253: 1.74 254: 1.64 255: 1.62 256: 1.76 257: 1.64 258: 1.79 259: 1.88 260: 1.70 261: 1.71 262: 1.74 263: 1.60 264: 1.68 265: 1.68 266: 1.56 267: 1.67 268: 1.75 269: 1.72 270: 1.73 271: 1.77 272: 1.81 273: 1.72 274: 1.67 275: 1.76 276: 1.73 277: 1.76 278: 1.76 279: 1.76 280: 1.76 281: 1.76 282: 1.80 283: 1.82 284: 1.82 285: 1.85 286: 1.86 287: 1.89 288: 1.84 289: 1.88 290: 1.87 291: 1.95 IR intensities (km·mol⁻¹) 1: 4.27 2: 3.22 3: 40.92 4: 2.76 5: 15.59 6: 21.41 7:147.96 8:233.67 9: 69.57 10: 50.41 11: 5.53 12: 1.16 13: 51.35 14: 31.75 15: 21.44 16: 7.15 17: 1.81 18: 22.29 19: 18.37 20: 23.15 21: 17.32 22: 18.71 23: 20.29 24: 83.25 25: 1.09 26: 31.13 27: 8.14 28: 39.92 29:215.99 30: 51.44 31: 14.79 32: 47.97 33: 44.01 34: 12.32 35:122.94 36: 23.16 37: 53.50 38: 52.20 39: 22.01 40: 17.64 41: 38.65 42: 73.35 43: 5.27 44: 55.80 45: 98.87 46: 53.77 47: 9.11 48: 26.98 49: 59.73 50: 15.81 51:133.28 52: 8.17 53: 28.08 54: 38.61 55: 1.56 56: 42.70 57: 6.47 58:182.64 59:107.10 60: 49.97 61:130.16 62: 0.63 63: 58.48 64: 27.43 65: 45.76 66:146.23 67: 16.63 68: 80.98 69: 32.78 70: 17.77 71:141.35 72: 6.52 73: 18.58 74: 12.06 75: 31.43 76:187.67 77: 4.34 78: 89.39 79: 6.84 80:252.44 81: 72.90 82:250.33 83: 37.01 84: 70.33 85:138.67 86: 18.07 87: 1.03 88: 48.41 89: 13.35 90: 37.02 91: 29.00 92: 36.87 93: 6.40 94: 53.06 95: 80.23 96: 34.49 97: 84.89 98:206.07 99:209.64 100:****** 101:475.94 102: 70.25 103: 2.27 104: 30.10 105: 10.51 106: 86.93 107: 22.21 108:150.38 109: 88.38 110:207.10 111: 23.78 112:460.98 113:103.07 114:151.36 115:146.64 116:208.53 117:228.32 118: 23.17 119:471.37 120: 81.57 121:****** 122: 83.90 123: 14.83 124:131.11 125:509.80 126:440.16 127:299.30 128: 11.17 129: 59.80 130:100.36 131:518.87 132:132.46 133:134.72 134: 36.40 135: 14.45 136: 13.71 137: 89.35 138: 44.31 139:121.53 140: 66.96 141:128.93 142:266.70 143:155.76 144: 34.63 145:181.14 146:119.22 147: 83.96 148: 45.15 149: 54.36 150: 40.70 151: 52.11 152:139.30 153: 11.44 154: 7.40 155: 88.82 156:377.24 157:190.69 158:488.04 159:141.05 160:270.50 161: 80.66 162: 12.09 163:107.69 164:602.03 165:****** 166: 25.68 167:773.97 168:285.01 169:192.14 170:163.79 171:288.65 172:469.10 173: 29.79 174:256.79 175:****** 176:165.84 177:530.50 178:212.97 179:125.38 180:259.20 181:207.82 182:920.67 183:****** 184:518.38 185: 21.59 186: 89.17 187: 21.34 188:628.58 189:167.83 190:811.47 191: 96.28 192: 33.69 193:848.79 194:205.22 195:726.17 196:763.26 197:444.82 198:****** 199:111.45 200: 96.84 201:225.68 202:969.20 203:108.48 204:526.54 205:****** 206:100.56 207:239.82 208:576.32 209: 85.48 210:362.92 211: 80.07 212:473.48 213:162.03 214:161.70 215: 22.79 216: 34.29 217: 88.13 218:102.03 219:802.12 220:****** 221:****** 222:152.16 223: 32.08 224: 12.90 225: 21.68 226:198.89 227: 64.36 228: 24.77 229:237.04 230:105.42 231: 13.37 232: 83.79 233:343.41 234:538.11 235: 26.49 236:927.79 237:104.04 238: 18.43 239:332.64 240:****** 241:****** 242:711.56 243:824.80 244: 55.77 245:316.54 246:768.59 247:101.38 248:111.49 249:180.50 250:114.31 251:599.90 252: 42.89 253: 71.62 254:192.25 255: 84.43 256:****** 257: 16.32 258: 30.67 259: 79.53 260: 87.87 261: 18.23 262: 41.76 263: 46.68 264:132.51 265: 50.97 266: 62.11 267: 22.37 268:201.62 269:102.70 270:103.10 271:350.71 272: 97.83 273:110.89 274:551.00 275:300.37 276: 40.85 277:186.40 278:118.69 279: 15.28 280:268.96 281: 17.80 282:102.58 283:505.93 284:179.65 285:577.21 286:228.22 287:173.67 288:102.57 289: 64.85 290: 55.04 291:149.70 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 19.457186582971701 inverting freq 2 5.6369410125967345 ................................................... : SETUP : :.................................................: : # frequencies 285 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 19.46 -1.99427 ( 2.24%) -1.33612 ( 97.76%) -1.35088 2 5.64 -2.72809 ( 0.02%) -1.70308 ( 99.98%) -1.70325 3 10.60 -2.35386 ( 0.20%) -1.51598 ( 99.80%) -1.51767 4 17.69 -2.05063 ( 1.54%) -1.36432 ( 98.46%) -1.37491 5 22.65 -1.90442 ( 4.04%) -1.29116 ( 95.96%) -1.31593 6 29.39 -1.75023 ( 10.66%) -1.21397 ( 89.34%) -1.27115 7 31.47 -1.70976 ( 13.56%) -1.19370 ( 86.44%) -1.26370 8 35.81 -1.63342 ( 20.82%) -1.15545 ( 79.18%) -1.25499 9 40.53 -1.56024 ( 30.15%) -1.11876 ( 69.85%) -1.25187 10 52.33 -1.40946 ( 54.54%) -1.04306 ( 45.46%) -1.24290 11 53.90 -1.39206 ( 57.45%) -1.03431 ( 42.55%) -1.23984 12 62.39 -1.30596 ( 70.79%) -0.99097 ( 29.21%) -1.21396 13 70.95 -1.23042 ( 80.21%) -0.95288 ( 19.79%) -1.17551 14 73.93 -1.20626 ( 82.70%) -0.94067 ( 17.30%) -1.16031 15 84.31 -1.12940 ( 88.99%) -0.90178 ( 11.01%) -1.10434 16 89.79 -1.09263 ( 91.23%) -0.88312 ( 8.77%) -1.07425 17 93.18 -1.07099 ( 92.34%) -0.87212 ( 7.66%) -1.05577 18 103.21 -1.01154 ( 94.78%) -0.84184 ( 5.22%) -1.00268 19 113.77 -0.95513 ( 96.40%) -0.81299 ( 3.60%) -0.95002 20 116.46 -0.94165 ( 96.71%) -0.80607 ( 3.29%) -0.93720 21 138.10 -0.84377 ( 98.31%) -0.75558 ( 1.69%) -0.84228 22 153.05 -0.78533 ( 98.87%) -0.72514 ( 1.13%) -0.78465 23 157.32 -0.76974 ( 98.99%) -0.71697 ( 1.01%) -0.76921 24 160.59 -0.75815 ( 99.07%) -0.71089 ( 0.93%) -0.75771 25 167.66 -0.73391 ( 99.22%) -0.69812 ( 0.78%) -0.73363 26 168.54 -0.73099 ( 99.23%) -0.69658 ( 0.77%) -0.73072 27 170.04 -0.72600 ( 99.26%) -0.69394 ( 0.74%) -0.72576 28 178.35 -0.69935 ( 99.39%) -0.67981 ( 0.61%) -0.69923 29 182.21 -0.68744 ( 99.44%) -0.67347 ( 0.56%) -0.68736 30 189.24 -0.66643 ( 99.52%) -0.66225 ( 0.48%) -0.66641 31 194.74 -0.65063 ( 99.57%) -0.65376 ( 0.43%) -0.65064 32 210.70 -0.60752 ( 99.68%) -0.63044 ( 0.32%) -0.60759 33 213.19 -0.60112 ( 99.70%) -0.62694 ( 0.30%) -0.60119 34 221.73 -0.57987 ( 99.74%) -0.61531 ( 0.26%) -0.57996 35 230.43 -0.55920 ( 99.78%) -0.60391 ( 0.22%) -0.55930 36 231.84 -0.55594 ( 99.78%) -0.60210 ( 0.22%) -0.55604 37 237.76 -0.54251 ( 99.80%) -0.59464 ( 0.20%) -0.54261 38 244.85 -0.52693 ( 99.83%) -0.58593 ( 0.17%) -0.52703 39 259.69 -0.49608 ( 99.86%) -0.56850 ( 0.14%) -0.49618 40 273.03 -0.47016 ( 99.89%) -0.55366 ( 0.11%) -0.47026 41 274.28 -0.46782 ( 99.89%) -0.55231 ( 0.11%) -0.46792 42 297.38 -0.42683 ( 99.92%) -0.52835 ( 0.08%) -0.42691 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.795E+22 27365.904 168.532 171.970 ROT 0.934E+08 888.752 2.981 39.451 INT 0.742E+30 28254.657 171.513 211.421 TR 0.205E+29 1481.254 4.968 45.762 TOT 29735.9104 176.4809 257.1822 1076.0504 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.473872E-01 0.828497E+00 0.122196E+00 0.706302E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -140.680470861817 Eh :: ::.................................................:: :: total energy -141.386772419729 Eh :: :: zero point energy 0.781109936655 Eh :: :: G(RRHO) w/o ZPVE -0.074808378743 Eh :: :: G(RRHO) contrib. 0.706301557913 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 2 significant imaginary frequencies writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -141.386772419729 Eh | | TOTAL ENTHALPY -140.558275293484 Eh | | TOTAL FREE ENERGY -140.680470861817 Eh | | GRADIENT NORM 0.000324073607 Eh/α | | HOMO-LUMO GAP 0.027431051647 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:23.168 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 44.791 sec * cpu-time: 0 d, 0 h, 8 min, 44.439 sec * ratio c/w: 11.708 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.330 sec * cpu-time: 0 d, 0 h, 0 min, 3.909 sec * ratio c/w: 11.845 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 17.118 sec * cpu-time: 0 d, 0 h, 3 min, 25.277 sec * ratio c/w: 11.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 27.071 sec * cpu-time: 0 d, 0 h, 5 min, 12.556 sec * ratio c/w: 11.546 speedup