----------------------------------------------------------- | ===================== | | 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 12:29:33.560 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node314 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 257 : : # atomic orbitals 256 : : # shells 144 : : # electrons 282 : : 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 -159.3653645 -0.159365E+03 0.733E+00 1.45 0.0 T 2 -157.9413697 0.142399E+01 0.982E+00 0.18 1.0 T 3 -160.9078148 -0.296645E+01 0.264E+00 0.78 1.0 T 4 -160.9635324 -0.557176E-01 0.223E+00 0.94 1.0 T 5 -160.9596164 0.391598E-02 0.194E+00 0.32 1.0 T 6 -160.9989613 -0.393449E-01 0.940E-01 0.46 1.0 T 7 -160.9961042 0.285718E-02 0.585E-01 0.76 1.0 T 8 -161.0056581 -0.955397E-02 0.137E-01 0.63 1.0 T 9 -161.0058691 -0.210927E-03 0.723E-02 0.57 1.0 T 10 -161.0060581 -0.189010E-03 0.436E-02 0.59 1.0 T 11 -161.0060772 -0.191284E-04 0.337E-02 0.58 1.0 T 12 -161.0061003 -0.230783E-04 0.133E-02 0.58 1.0 T 13 -161.0061009 -0.588128E-06 0.605E-03 0.58 1.8 T 14 -161.0061018 -0.915653E-06 0.275E-03 0.58 3.8 T 15 -161.0061018 0.194188E-08 0.212E-03 0.58 5.0 T 16 -161.0061018 -0.512877E-07 0.833E-04 0.58 12.7 T 17 -161.0061018 -0.707601E-08 0.494E-04 0.58 21.4 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8393407 -22.8396 ... ... ... ... 136 2.0000 -0.4059657 -11.0469 137 2.0000 -0.4032117 -10.9719 138 2.0000 -0.3970118 -10.8032 139 2.0000 -0.3948934 -10.7456 140 2.0000 -0.3940161 -10.7217 141 1.0000 -0.3404987 -9.2654 142 1.0000 -0.3301337 -8.9834 (HOMO) 143 0.0000 -0.3086857 -8.3998 (LUMO) 144 -0.2999315 -8.1616 145 -0.2978181 -8.1040 146 -0.2970075 -8.0820 147 -0.2812683 -7.6537 ... ... ... 256 1.7323552 47.1398 ------------------------------------------------------------- HL-Gap 0.0214479 Eh 0.5836 eV Fermi-level -0.3432486 Eh -9.3403 eV transition dipole moment (au) for excitation: 141 142 X Y Z -0.2215 -0.0992 0.1141 total (au/Debye): 0.268 0.681 dE (eV) : 0.282 oscillator strength : 0.70250E-03 SCC (total) 0 d, 0 h, 0 min, 0.316 sec SCC setup ... 0 min, 0.003 sec ( 1.022%) Dispersion ... 0 min, 0.003 sec ( 0.970%) classical contributions ... 0 min, 0.000 sec ( 0.073%) integral evaluation ... 0 min, 0.012 sec ( 3.736%) iterations ... 0 min, 0.202 sec ( 63.931%) molecular gradient ... 0 min, 0.039 sec ( 12.373%) printout ... 0 min, 0.056 sec ( 17.877%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -159.175981128506 Eh :: :: total w/o Gsasa/hb -159.135080879001 Eh :: :: gradient norm 0.090343203989 Eh/a0 :: :: HOMO-LUMO gap 0.583628404452 eV :: ::.................................................:: :: SCC energy -161.006101838546 Eh :: :: -> isotropic ES 0.388993914217 Eh :: :: -> anisotropic ES -0.014437280178 Eh :: :: -> anisotropic XC 0.052448477631 Eh :: :: -> dispersion -0.129663878326 Eh :: :: -> Gsolv -0.111344637991 Eh :: :: -> Gelec -0.070444388487 Eh :: :: -> Gsasa -0.045424129376 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.825415900218 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 267 : : ANC micro-cycles 20 : : degrees of freedom 261 : :.................................................: : 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 1.0024966431531885E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010072 0.010155 0.010220 0.010266 0.010399 0.010576 0.010665 0.010737 0.010896 0.010972 0.011280 Highest eigenvalues 2.097740 2.102681 2.106085 2.208057 2.224455 2.228673 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -161.0061018 -0.161006E+03 0.138E-04 0.58 0.0 T 2 -161.0061018 -0.124885E-09 0.150E-04 0.58 70.5 T 3 -161.0061018 -0.174907E-09 0.599E-05 0.58 177.0 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.039 sec * total energy : -159.1759811 Eh change -0.3573575E-08 Eh gradient norm : 0.0903442 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4107250 α lambda -0.1901701E-01 maximum displ.: 0.1176131 α in ANC's #46, #60, #52, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -161.0987480 -0.161099E+03 0.256E-01 0.55 0.0 T 2 -161.0975473 0.120069E-02 0.322E-01 0.67 1.0 T 3 -161.0993921 -0.184474E-02 0.154E-01 0.57 1.0 T 4 -161.0994909 -0.988440E-04 0.105E-01 0.58 1.0 T 5 -161.0995396 -0.487224E-04 0.274E-02 0.59 1.0 T 6 -161.0995485 -0.891399E-05 0.138E-02 0.59 1.0 T 7 -161.0995505 -0.192221E-05 0.767E-03 0.59 1.4 T 8 -161.0995516 -0.117237E-05 0.339E-03 0.59 3.1 T 9 -161.0995517 -0.110423E-06 0.232E-03 0.59 4.6 T 10 -161.0995518 -0.439321E-07 0.569E-04 0.59 18.6 T 11 -161.0995518 -0.111703E-08 0.445E-04 0.59 23.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.039 sec * total energy : -159.1890837 Eh change -0.1310252E-01 Eh gradient norm : 0.0377425 Eh/α predicted -0.1111919E-01 ( -15.14%) displ. norm : 0.4589888 α lambda -0.7636464E-02 maximum displ.: 0.1333200 α in ANC's #15, #50, #21, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -161.1539696 -0.161154E+03 0.171E-01 0.59 0.0 T 2 -161.1530645 0.905072E-03 0.248E-01 0.70 1.0 T 3 -161.1545902 -0.152568E-02 0.101E-01 0.62 1.0 T 4 -161.1546090 -0.188038E-04 0.553E-02 0.63 1.0 T 5 -161.1546209 -0.119190E-04 0.261E-02 0.63 1.0 T 6 -161.1546292 -0.832594E-05 0.117E-02 0.63 1.0 T 7 -161.1546322 -0.299008E-05 0.536E-03 0.63 2.0 T 8 -161.1546327 -0.451634E-06 0.310E-03 0.63 3.4 T 9 -161.1546327 -0.409070E-07 0.143E-03 0.63 7.4 T 10 -161.1546327 -0.295007E-07 0.927E-04 0.63 11.4 T 11 -161.1546328 -0.603012E-08 0.397E-04 0.63 26.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.039 sec * total energy : -159.1940447 Eh change -0.4961072E-02 Eh gradient norm : 0.0159862 Eh/α predicted -0.4622623E-02 ( -6.82%) displ. norm : 0.4365449 α lambda -0.2897071E-02 maximum displ.: 0.1801500 α in ANC's #15, #27, #20, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -161.1645322 -0.161165E+03 0.160E-01 0.60 0.0 T 2 -161.1635036 0.102859E-02 0.296E-01 0.69 1.0 T 3 -161.1650209 -0.151730E-02 0.659E-02 0.63 1.0 T 4 -161.1650139 0.696709E-05 0.486E-02 0.62 1.0 T 5 -161.1650334 -0.195038E-04 0.236E-02 0.63 1.0 T 6 -161.1650336 -0.179522E-06 0.996E-03 0.63 1.1 T 7 -161.1650379 -0.428128E-05 0.365E-03 0.63 2.9 T 8 -161.1650381 -0.248591E-06 0.199E-03 0.63 5.3 T 9 -161.1650381 0.325073E-08 0.115E-03 0.63 9.2 T 10 -161.1650381 -0.205235E-07 0.489E-04 0.63 21.7 T 11 -161.1650381 0.923592E-09 0.427E-04 0.63 24.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.039 sec * total energy : -159.1961614 Eh change -0.2116725E-02 Eh gradient norm : 0.0138749 Eh/α predicted -0.1724696E-02 ( -18.52%) displ. norm : 0.5321523 α lambda -0.2285519E-02 maximum displ.: 0.2509696 α in ANC's #15, #27, #20, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -161.1604457 -0.161160E+03 0.175E-01 0.59 0.0 T 2 -161.1590308 0.141488E-02 0.373E-01 0.70 1.0 T 3 -161.1609866 -0.195583E-02 0.613E-02 0.64 1.0 T 4 -161.1609925 -0.588536E-05 0.516E-02 0.63 1.0 T 5 -161.1610161 -0.236301E-04 0.283E-02 0.63 1.0 T 6 -161.1610219 -0.573748E-05 0.892E-03 0.63 1.2 T 7 -161.1610250 -0.316539E-05 0.317E-03 0.63 3.3 T 8 -161.1610251 -0.956937E-07 0.227E-03 0.63 4.7 T 9 -161.1610251 0.602262E-08 0.143E-03 0.63 7.4 T 10 -161.1610252 -0.392368E-07 0.319E-04 0.63 33.2 T 11 -161.1610252 -0.316021E-09 0.272E-04 0.63 39.0 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.039 sec * total energy : -159.1976920 Eh change -0.1530547E-02 Eh gradient norm : 0.0142975 Eh/α predicted -0.1466385E-02 ( -4.19%) displ. norm : 0.5372997 α lambda -0.1790116E-02 maximum displ.: 0.2952227 α in ANC's #15, #20, #27, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -161.1582386 -0.161158E+03 0.122E-01 0.62 0.0 T 2 -161.1579773 0.261382E-03 0.183E-01 0.65 1.0 T 3 -161.1583979 -0.420662E-03 0.603E-02 0.62 1.0 T 4 -161.1583836 0.143207E-04 0.511E-02 0.62 1.0 T 5 -161.1584049 -0.212789E-04 0.194E-02 0.62 1.0 T 6 -161.1584061 -0.119114E-05 0.755E-03 0.62 1.4 T 7 -161.1584080 -0.191381E-05 0.299E-03 0.62 3.5 T 8 -161.1584081 -0.106095E-06 0.198E-03 0.62 5.4 T 9 -161.1584082 -0.726244E-07 0.889E-04 0.62 11.9 T 10 -161.1584082 -0.751953E-08 0.446E-04 0.62 23.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.039 sec * total energy : -159.1986971 Eh change -0.1005081E-02 Eh gradient norm : 0.0136914 Eh/α predicted -0.1153470E-02 ( 14.76%) displ. norm : 0.3870258 α lambda -0.1057035E-02 maximum displ.: 0.2119210 α in ANC's #15, #6, #27, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -161.1583319 -0.161158E+03 0.866E-02 0.60 0.0 T 2 -161.1581548 0.177071E-03 0.166E-01 0.63 1.0 T 3 -161.1583972 -0.242385E-03 0.327E-02 0.61 1.0 T 4 -161.1583738 0.234274E-04 0.368E-02 0.61 1.0 T 5 -161.1583981 -0.242764E-04 0.121E-02 0.61 1.0 T 6 -161.1583994 -0.132807E-05 0.285E-03 0.61 3.7 T 7 -161.1583997 -0.290803E-06 0.191E-03 0.61 5.6 T 8 -161.1583998 -0.691931E-07 0.111E-03 0.61 9.6 T 9 -161.1583998 -0.934483E-08 0.659E-04 0.61 16.1 T 10 -161.1583998 -0.449606E-08 0.172E-04 0.61 61.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.039 sec * total energy : -159.1995219 Eh change -0.8248274E-03 Eh gradient norm : 0.0095493 Eh/α predicted -0.6076864E-03 ( -26.33%) displ. norm : 0.4945441 α lambda -0.1112496E-02 maximum displ.: 0.2636608 α in ANC's #15, #6, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -161.1617159 -0.161162E+03 0.838E-02 0.60 0.0 T 2 -161.1616713 0.446285E-04 0.106E-01 0.61 1.0 T 3 -161.1617439 -0.726042E-04 0.491E-02 0.60 1.0 T 4 -161.1617320 0.119644E-04 0.297E-02 0.60 1.0 T 5 -161.1617491 -0.171334E-04 0.100E-02 0.60 1.1 T 6 -161.1617500 -0.892279E-06 0.239E-03 0.60 4.4 T 7 -161.1617500 -0.116345E-07 0.189E-03 0.60 5.6 T 8 -161.1617500 -0.340468E-07 0.980E-04 0.60 10.8 T 9 -161.1617500 -0.122293E-07 0.415E-04 0.60 25.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -159.2003475 Eh change -0.8256337E-03 Eh gradient norm : 0.0075548 Eh/α predicted -0.6922975E-03 ( -16.15%) displ. norm : 0.5106453 α lambda -0.7800841E-03 maximum displ.: 0.2587201 α in ANC's #15, #6, #5, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -161.1646920 -0.161165E+03 0.865E-02 0.59 0.0 T 2 -161.1646142 0.777365E-04 0.119E-01 0.61 1.0 T 3 -161.1647287 -0.114524E-03 0.484E-02 0.59 1.0 T 4 -161.1646836 0.451364E-04 0.367E-02 0.58 1.0 T 5 -161.1647286 -0.450029E-04 0.913E-03 0.60 1.2 T 6 -161.1647328 -0.416120E-05 0.277E-03 0.59 3.8 T 7 -161.1647328 -0.248018E-07 0.158E-03 0.59 6.7 T 8 -161.1647328 -0.170846E-07 0.739E-04 0.59 14.3 T 9 -161.1647328 -0.669331E-08 0.415E-04 0.59 25.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.039 sec * total energy : -159.2009631 Eh change -0.6156076E-03 Eh gradient norm : 0.0076090 Eh/α predicted -0.4917532E-03 ( -20.12%) displ. norm : 0.5377377 α lambda -0.7044532E-03 maximum displ.: 0.2472012 α in ANC's #6, #15, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -161.1650941 -0.161165E+03 0.901E-02 0.58 0.0 T 2 -161.1650149 0.791683E-04 0.103E-01 0.60 1.0 T 3 -161.1651211 -0.106196E-03 0.670E-02 0.58 1.0 T 4 -161.1650423 0.788094E-04 0.458E-02 0.57 1.0 T 5 -161.1651338 -0.915131E-04 0.879E-03 0.59 1.2 T 6 -161.1651386 -0.477102E-05 0.359E-03 0.59 3.0 T 7 -161.1651386 -0.674382E-07 0.137E-03 0.59 7.8 T 8 -161.1651386 -0.466375E-08 0.708E-04 0.59 15.0 T 9 -161.1651386 -0.846717E-08 0.533E-04 0.59 19.9 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.039 sec * total energy : -159.2015291 Eh change -0.5659443E-03 Eh gradient norm : 0.0066599 Eh/α predicted -0.4540827E-03 ( -19.77%) displ. norm : 0.5212443 α lambda -0.6339604E-03 maximum displ.: 0.2661904 α in ANC's #6, #5, #15, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -161.1657801 -0.161166E+03 0.941E-02 0.58 0.0 T 2 -161.1657258 0.543067E-04 0.980E-02 0.60 1.0 T 3 -161.1657888 -0.630726E-04 0.753E-02 0.58 1.0 T 4 -161.1657782 0.106144E-04 0.404E-02 0.58 1.0 T 5 -161.1658150 -0.367747E-04 0.869E-03 0.59 1.2 T 6 -161.1658160 -0.102007E-05 0.350E-03 0.59 3.0 T 7 -161.1658162 -0.231969E-06 0.138E-03 0.59 7.7 T 8 -161.1658163 -0.125004E-07 0.631E-04 0.59 16.8 T 9 -161.1658163 -0.874633E-08 0.354E-04 0.59 30.0 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.039 sec * total energy : -159.2020271 Eh change -0.4980447E-03 Eh gradient norm : 0.0057391 Eh/α predicted -0.4031026E-03 ( -19.06%) displ. norm : 0.4957088 α lambda -0.4944778E-03 maximum displ.: 0.2689897 α in ANC's #6, #5, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -161.1642712 -0.161164E+03 0.929E-02 0.58 0.0 T 2 -161.1642413 0.298914E-04 0.849E-02 0.59 1.0 T 3 -161.1642597 -0.184236E-04 0.796E-02 0.58 1.0 T 4 -161.1642864 -0.266970E-04 0.428E-02 0.58 1.0 T 5 -161.1642979 -0.115362E-04 0.839E-03 0.58 1.3 T 6 -161.1642988 -0.828025E-06 0.346E-03 0.58 3.1 T 7 -161.1642990 -0.211251E-06 0.148E-03 0.58 7.1 T 8 -161.1642990 -0.163319E-07 0.590E-04 0.58 18.0 T 9 -161.1642990 0.754198E-09 0.506E-04 0.58 20.9 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.039 sec * total energy : -159.2024069 Eh change -0.3797525E-03 Eh gradient norm : 0.0064960 Eh/α predicted -0.3079925E-03 ( -18.90%) displ. norm : 0.4273329 α lambda -0.3849837E-03 maximum displ.: 0.2470759 α in ANC's #6, #5, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -161.1659929 -0.161166E+03 0.801E-02 0.58 0.0 T 2 -161.1659878 0.512794E-05 0.719E-02 0.59 1.0 T 3 -161.1659974 -0.957979E-05 0.529E-02 0.58 1.0 T 4 -161.1660012 -0.379370E-05 0.327E-02 0.58 1.0 T 5 -161.1660061 -0.493600E-05 0.757E-03 0.58 1.4 T 6 -161.1660067 -0.581572E-06 0.174E-03 0.58 6.1 T 7 -161.1660067 -0.344027E-07 0.143E-03 0.58 7.4 T 8 -161.1660067 -0.149867E-07 0.484E-04 0.58 21.9 T 9 -161.1660067 0.205918E-08 0.375E-04 0.58 28.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -159.2026963 Eh change -0.2893946E-03 Eh gradient norm : 0.0060564 Eh/α predicted -0.2276503E-03 ( -21.34%) displ. norm : 0.4376989 α lambda -0.3386339E-03 maximum displ.: 0.2549191 α in ANC's #6, #5, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -161.1651473 -0.161165E+03 0.853E-02 0.58 0.0 T 2 -161.1651278 0.195049E-04 0.911E-02 0.59 1.0 T 3 -161.1651575 -0.297053E-04 0.573E-02 0.57 1.0 T 4 -161.1651628 -0.525260E-05 0.401E-02 0.58 1.0 T 5 -161.1651681 -0.530749E-05 0.866E-03 0.58 1.2 T 6 -161.1651688 -0.771906E-06 0.279E-03 0.58 3.8 T 7 -161.1651689 -0.940469E-07 0.177E-03 0.58 6.0 T 8 -161.1651689 -0.132868E-07 0.527E-04 0.58 20.1 T 9 -161.1651689 0.597538E-09 0.472E-04 0.58 22.5 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.039 sec * total energy : -159.2029395 Eh change -0.2432312E-03 Eh gradient norm : 0.0064974 Eh/α predicted -0.2017560E-03 ( -17.05%) displ. norm : 0.3863394 α lambda -0.3022414E-03 maximum displ.: 0.2333335 α in ANC's #6, #5, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -161.1678479 -0.161168E+03 0.719E-02 0.57 0.0 T 2 -161.1678426 0.524282E-05 0.777E-02 0.57 1.0 T 3 -161.1678657 -0.230875E-04 0.375E-02 0.57 1.0 T 4 -161.1678662 -0.511472E-06 0.114E-02 0.57 1.0 T 5 -161.1678685 -0.223499E-05 0.102E-02 0.57 1.0 T 6 -161.1678690 -0.553711E-06 0.250E-03 0.57 4.2 T 7 -161.1678690 -0.271470E-07 0.139E-03 0.57 7.6 T 8 -161.1678690 -0.692867E-08 0.546E-04 0.57 19.4 T 9 -161.1678690 -0.138422E-08 0.437E-04 0.57 24.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -159.2031436 Eh change -0.2040904E-03 Eh gradient norm : 0.0064625 Eh/α predicted -0.1736808E-03 ( -14.90%) displ. norm : 0.3323094 α lambda -0.1927572E-03 maximum displ.: 0.2047759 α in ANC's #6, #5, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -161.1685188 -0.161169E+03 0.594E-02 0.56 0.0 T 2 -161.1684989 0.198953E-04 0.815E-02 0.57 1.0 T 3 -161.1685262 -0.272401E-04 0.324E-02 0.56 1.0 T 4 -161.1685254 0.785467E-06 0.235E-02 0.57 1.0 T 5 -161.1685282 -0.284027E-05 0.540E-03 0.56 2.0 T 6 -161.1685285 -0.322097E-06 0.132E-03 0.57 8.0 T 7 -161.1685286 -0.243819E-07 0.967E-04 0.57 11.0 T 8 -161.1685286 -0.138999E-08 0.447E-04 0.57 23.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -159.2032839 Eh change -0.1402667E-03 Eh gradient norm : 0.0046666 Eh/α predicted -0.1070223E-03 ( -23.70%) displ. norm : 0.2894849 α lambda -0.1460986E-03 maximum displ.: 0.1812867 α in ANC's #6, #5, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -161.1690502 -0.161169E+03 0.513E-02 0.55 0.0 T 2 -161.1690254 0.248380E-04 0.785E-02 0.56 1.0 T 3 -161.1690587 -0.333384E-04 0.262E-02 0.55 1.0 T 4 -161.1690570 0.169224E-05 0.234E-02 0.55 1.0 T 5 -161.1690598 -0.274142E-05 0.403E-03 0.55 2.6 T 6 -161.1690600 -0.266506E-06 0.145E-03 0.56 7.3 T 7 -161.1690601 -0.603656E-07 0.816E-04 0.56 13.0 T 8 -161.1690601 -0.480995E-08 0.378E-04 0.56 28.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -159.2033929 Eh change -0.1090319E-03 Eh gradient norm : 0.0040130 Eh/α predicted -0.7917314E-04 ( -27.39%) displ. norm : 0.2613753 α lambda -0.1219630E-03 maximum displ.: 0.1644086 α in ANC's #6, #5, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -161.1696682 -0.161170E+03 0.425E-02 0.55 0.0 T 2 -161.1696536 0.146671E-04 0.615E-02 0.56 1.0 T 3 -161.1696736 -0.200539E-04 0.233E-02 0.55 1.0 T 4 -161.1696723 0.131725E-05 0.195E-02 0.55 1.0 T 5 -161.1696746 -0.233428E-05 0.314E-03 0.55 3.4 T 6 -161.1696749 -0.260833E-06 0.997E-04 0.55 10.6 T 7 -161.1696749 -0.298088E-07 0.700E-04 0.55 15.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -159.2034832 Eh change -0.9027626E-04 Eh gradient norm : 0.0038154 Eh/α predicted -0.6515171E-04 ( -27.83%) displ. norm : 0.2612598 α lambda -0.1119525E-03 maximum displ.: 0.1611542 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -161.1693125 -0.161169E+03 0.471E-02 0.54 0.0 T 2 -161.1692822 0.303084E-04 0.807E-02 0.55 1.0 T 3 -161.1693215 -0.392499E-04 0.221E-02 0.54 1.0 T 4 -161.1693185 0.296545E-05 0.183E-02 0.54 1.0 T 5 -161.1693220 -0.351915E-05 0.356E-03 0.54 3.0 T 6 -161.1693223 -0.218741E-06 0.129E-03 0.54 8.2 T 7 -161.1693223 -0.264256E-07 0.720E-04 0.54 14.7 T 8 -161.1693223 -0.432962E-08 0.368E-04 0.54 28.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.039 sec * total energy : -159.2035659 Eh change -0.8274870E-04 Eh gradient norm : 0.0044696 Eh/α predicted -0.5979806E-04 ( -27.74%) displ. norm : 0.2744344 α lambda -0.1101387E-03 maximum displ.: 0.1631310 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -161.1688920 -0.161169E+03 0.444E-02 0.54 0.0 T 2 -161.1688845 0.752972E-05 0.526E-02 0.55 1.0 T 3 -161.1688960 -0.114620E-04 0.278E-02 0.54 1.0 T 4 -161.1688947 0.123543E-05 0.242E-02 0.54 1.0 T 5 -161.1688980 -0.322397E-05 0.368E-03 0.54 2.9 T 6 -161.1688983 -0.377151E-06 0.127E-03 0.54 8.3 T 7 -161.1688983 -0.146437E-07 0.924E-04 0.54 11.5 T 8 -161.1688983 -0.366410E-08 0.463E-04 0.54 22.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.039 sec * total energy : -159.2036466 Eh change -0.8067623E-04 Eh gradient norm : 0.0041075 Eh/α predicted -0.5921994E-04 ( -26.60%) displ. norm : 0.2531114 α lambda -0.9392906E-04 maximum displ.: 0.1414074 α in ANC's #6, #5, #4, ... * RMSD in coord.: 0.6625284 α energy gain -0.2766547E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0026513109963662E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010112 0.010158 0.010258 0.010327 0.010546 0.010712 0.010792 0.010853 0.011147 0.011220 0.011629 Highest eigenvalues 2.169129 2.181705 2.186352 2.295451 2.336756 2.345366 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -161.1679826 -0.161168E+03 0.450E-02 0.54 0.0 T 2 -161.1679759 0.669643E-05 0.521E-02 0.54 1.0 T 3 -161.1679843 -0.843553E-05 0.286E-02 0.54 1.0 T 4 -161.1679840 0.270689E-06 0.205E-02 0.54 1.0 T 5 -161.1679865 -0.250932E-05 0.410E-03 0.54 2.6 T 6 -161.1679867 -0.206811E-06 0.121E-03 0.54 8.8 T 7 -161.1679867 -0.742131E-08 0.649E-04 0.54 16.3 T 8 -161.1679867 -0.137118E-08 0.471E-04 0.54 22.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.039 sec * total energy : -159.2037143 Eh change -0.6767663E-04 Eh gradient norm : 0.0033878 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0414354 α lambda -0.3434200E-04 maximum displ.: 0.0179118 α in ANC's #9, #7, #17, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -161.1684739 -0.161168E+03 0.105E-02 0.54 0.0 T 2 -161.1684723 0.159241E-05 0.169E-02 0.54 1.0 T 3 -161.1684747 -0.241567E-05 0.564E-03 0.54 1.9 T 4 -161.1684744 0.361971E-06 0.568E-03 0.54 1.9 T 5 -161.1684748 -0.380917E-06 0.128E-03 0.54 8.3 T 6 -161.1684748 -0.335714E-07 0.512E-04 0.54 20.7 T 7 -161.1684748 -0.608654E-08 0.244E-04 0.54 43.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -159.2037451 Eh change -0.3083292E-04 Eh gradient norm : 0.0017763 Eh/α predicted -0.1902265E-04 ( -38.30%) displ. norm : 0.2254349 α lambda -0.9050348E-04 maximum displ.: 0.1039254 α in ANC's #9, #7, #17, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -161.1691426 -0.161169E+03 0.496E-02 0.55 0.0 T 2 -161.1691198 0.228549E-04 0.643E-02 0.53 1.0 T 3 -161.1691570 -0.371633E-04 0.344E-02 0.54 1.0 T 4 -161.1691465 0.105022E-04 0.235E-02 0.54 1.0 T 5 -161.1691597 -0.132398E-04 0.650E-03 0.54 1.6 T 6 -161.1691605 -0.757393E-06 0.184E-03 0.54 5.8 T 7 -161.1691605 -0.569074E-07 0.958E-04 0.54 11.1 T 8 -161.1691605 -0.575730E-08 0.486E-04 0.54 21.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.039 sec * total energy : -159.2037982 Eh change -0.5304138E-04 Eh gradient norm : 0.0048949 Eh/α predicted -0.4627767E-04 ( -12.75%) displ. norm : 0.0509203 α lambda -0.3769953E-04 maximum displ.: 0.0214992 α in ANC's #9, #6, #7, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -161.1686472 -0.161169E+03 0.119E-02 0.54 0.0 T 2 -161.1686464 0.859230E-06 0.153E-02 0.54 1.0 T 3 -161.1686477 -0.138962E-05 0.723E-03 0.54 1.5 T 4 -161.1686477 0.647290E-07 0.671E-03 0.54 1.6 T 5 -161.1686478 -0.154543E-06 0.201E-03 0.54 5.3 T 6 -161.1686479 -0.541845E-07 0.633E-04 0.54 16.7 T 7 -161.1686479 -0.500884E-08 0.271E-04 0.54 39.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -159.2038272 Eh change -0.2903109E-04 Eh gradient norm : 0.0035982 Eh/α predicted -0.1890702E-04 ( -34.87%) displ. norm : 0.1292288 α lambda -0.6780923E-04 maximum displ.: 0.0575879 α in ANC's #9, #6, #7, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -161.1677852 -0.161168E+03 0.267E-02 0.53 0.0 T 2 -161.1677798 0.536670E-05 0.330E-02 0.54 1.0 T 3 -161.1677871 -0.730648E-05 0.175E-02 0.53 1.0 T 4 -161.1677864 0.680523E-06 0.150E-02 0.53 1.0 T 5 -161.1677878 -0.139928E-05 0.361E-03 0.54 2.9 T 6 -161.1677880 -0.190320E-06 0.946E-04 0.54 11.2 T 7 -161.1677881 -0.224351E-07 0.511E-04 0.54 20.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -159.2038736 Eh change -0.4645273E-04 Eh gradient norm : 0.0018077 Eh/α predicted -0.3447250E-04 ( -25.79%) displ. norm : 0.2323290 α lambda -0.4220308E-04 maximum displ.: 0.1057518 α in ANC's #9, #6, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -161.1672342 -0.161167E+03 0.450E-02 0.53 0.0 T 2 -161.1672308 0.333277E-05 0.418E-02 0.54 1.0 T 3 -161.1672344 -0.359274E-05 0.333E-02 0.53 1.0 T 4 -161.1672363 -0.190769E-05 0.230E-02 0.54 1.0 T 5 -161.1672386 -0.224760E-05 0.465E-03 0.53 2.3 T 6 -161.1672389 -0.324618E-06 0.107E-03 0.53 9.9 T 7 -161.1672389 -0.926275E-08 0.765E-04 0.53 13.8 T 8 -161.1672389 -0.380760E-08 0.431E-04 0.53 24.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -159.2039158 Eh change -0.4217511E-04 Eh gradient norm : 0.0034756 Eh/α predicted -0.2166088E-04 ( -48.64%) displ. norm : 0.1520294 α lambda -0.3978243E-04 maximum displ.: 0.0688394 α in ANC's #9, #6, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -161.1674594 -0.161167E+03 0.290E-02 0.53 0.0 T 2 -161.1674591 0.262654E-06 0.270E-02 0.53 1.0 T 3 -161.1674606 -0.154093E-05 0.180E-02 0.53 1.0 T 4 -161.1674602 0.418336E-06 0.971E-03 0.53 1.1 T 5 -161.1674613 -0.106809E-05 0.409E-03 0.53 2.6 T 6 -161.1674614 -0.136738E-06 0.808E-04 0.53 13.1 T 7 -161.1674614 -0.678975E-08 0.449E-04 0.53 23.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -159.2039502 Eh change -0.3440401E-04 Eh gradient norm : 0.0029943 Eh/α predicted -0.2035492E-04 ( -40.84%) displ. norm : 0.3250460 α lambda -0.7782305E-04 maximum displ.: 0.1432815 α in ANC's #9, #6, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -161.1678111 -0.161168E+03 0.602E-02 0.53 0.0 T 2 -161.1678119 -0.749436E-06 0.533E-02 0.53 1.0 T 3 -161.1678167 -0.486315E-05 0.379E-02 0.53 1.0 T 4 -161.1678157 0.103955E-05 0.147E-02 0.53 1.0 T 5 -161.1678192 -0.348638E-05 0.694E-03 0.53 1.5 T 6 -161.1678196 -0.439078E-06 0.230E-03 0.53 4.6 T 7 -161.1678196 -0.204857E-07 0.969E-04 0.53 10.9 T 8 -161.1678196 -0.197701E-08 0.687E-04 0.53 15.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -159.2040056 Eh change -0.5542024E-04 Eh gradient norm : 0.0019261 Eh/α predicted -0.4302873E-04 ( -22.36%) displ. norm : 0.3834930 α lambda -0.3749094E-04 maximum displ.: 0.1714798 α in ANC's #6, #9, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -161.1675696 -0.161168E+03 0.707E-02 0.53 0.0 T 2 -161.1675645 0.518272E-05 0.736E-02 0.53 1.0 T 3 -161.1675767 -0.122763E-04 0.427E-02 0.52 1.0 T 4 -161.1675719 0.486753E-05 0.310E-02 0.53 1.0 T 5 -161.1675805 -0.858584E-05 0.929E-03 0.53 1.1 T 6 -161.1675812 -0.746775E-06 0.226E-03 0.53 4.7 T 7 -161.1675812 -0.439311E-07 0.109E-03 0.53 9.7 T 8 -161.1675812 -0.218486E-08 0.863E-04 0.53 12.3 T 9 -161.1675812 -0.335925E-08 0.328E-04 0.53 32.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.039 sec * total energy : -159.2040375 Eh change -0.3186344E-04 Eh gradient norm : 0.0018148 Eh/α predicted -0.1997319E-04 ( -37.32%) displ. norm : 0.0904030 α lambda -0.1756952E-04 maximum displ.: 0.0430370 α in ANC's #6, #1, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -161.1690170 -0.161169E+03 0.167E-02 0.53 0.0 T 2 -161.1690170 0.201072E-07 0.169E-02 0.53 1.0 T 3 -161.1690176 -0.592526E-06 0.108E-02 0.53 1.0 T 4 -161.1690175 0.808195E-07 0.581E-03 0.53 1.8 T 5 -161.1690179 -0.342414E-06 0.266E-03 0.53 4.0 T 6 -161.1690179 -0.452200E-07 0.538E-04 0.53 19.7 T 7 -161.1690179 -0.512733E-08 0.328E-04 0.53 32.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -159.2040551 Eh change -0.1759857E-04 Eh gradient norm : 0.0022317 Eh/α predicted -0.8817163E-05 ( -49.90%) displ. norm : 0.0956833 α lambda -0.2142306E-04 maximum displ.: 0.0465711 α in ANC's #6, #1, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -161.1689568 -0.161169E+03 0.175E-02 0.53 0.0 T 2 -161.1689534 0.333339E-05 0.259E-02 0.53 1.0 T 3 -161.1689576 -0.417364E-05 0.966E-03 0.53 1.1 T 4 -161.1689573 0.342193E-06 0.781E-03 0.53 1.4 T 5 -161.1689578 -0.491847E-06 0.185E-03 0.53 5.7 T 6 -161.1689578 -0.138968E-07 0.609E-04 0.53 17.4 T 7 -161.1689578 -0.102557E-07 0.271E-04 0.53 39.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -159.2040719 Eh change -0.1679532E-04 Eh gradient norm : 0.0015868 Eh/α predicted -0.1081176E-04 ( -35.63%) displ. norm : 0.2065617 α lambda -0.2425846E-04 maximum displ.: 0.0996574 α in ANC's #6, #1, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -161.1684300 -0.161168E+03 0.370E-02 0.52 0.0 T 2 -161.1684148 0.152651E-04 0.542E-02 0.53 1.0 T 3 -161.1684338 -0.190333E-04 0.207E-02 0.52 1.0 T 4 -161.1684312 0.261253E-05 0.155E-02 0.52 1.0 T 5 -161.1684345 -0.330527E-05 0.358E-03 0.53 3.0 T 6 -161.1684345 -0.375361E-07 0.133E-03 0.53 8.0 T 7 -161.1684346 -0.428772E-07 0.437E-04 0.53 24.3 T 8 -161.1684346 -0.970431E-09 0.466E-04 0.53 22.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -159.2040933 Eh change -0.2137683E-04 Eh gradient norm : 0.0018123 Eh/α predicted -0.1236303E-04 ( -42.17%) displ. norm : 0.1131454 α lambda -0.1160596E-04 maximum displ.: 0.0563313 α in ANC's #6, #1, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -161.1682505 -0.161168E+03 0.175E-02 0.52 0.0 T 2 -161.1682496 0.862374E-06 0.165E-02 0.53 1.0 T 3 -161.1682500 -0.409123E-06 0.152E-02 0.52 1.0 T 4 -161.1682507 -0.657744E-06 0.703E-03 0.52 1.5 T 5 -161.1682511 -0.369545E-06 0.140E-03 0.52 7.6 T 6 -161.1682511 -0.154732E-07 0.621E-04 0.52 17.1 T 7 -161.1682511 -0.239433E-08 0.165E-04 0.52 64.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -159.2041073 Eh change -0.1402973E-04 Eh gradient norm : 0.0012647 Eh/α predicted -0.5836492E-05 ( -58.40%) displ. norm : 0.2198062 α lambda -0.2353037E-04 maximum displ.: 0.1089625 α in ANC's #6, #1, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -161.1679289 -0.161168E+03 0.346E-02 0.52 0.0 T 2 -161.1679270 0.189236E-05 0.301E-02 0.52 1.0 T 3 -161.1679274 -0.337456E-06 0.283E-02 0.52 1.0 T 4 -161.1679294 -0.202328E-05 0.159E-02 0.52 1.0 T 5 -161.1679305 -0.109089E-05 0.280E-03 0.52 3.8 T 6 -161.1679306 -0.736236E-07 0.932E-04 0.52 11.4 T 7 -161.1679306 -0.532873E-08 0.314E-04 0.52 33.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -159.2041312 Eh change -0.2388547E-04 Eh gradient norm : 0.0011532 Eh/α predicted -0.1201965E-04 ( -49.68%) displ. norm : 0.2019978 α lambda -0.1369846E-04 maximum displ.: 0.1004359 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -161.1674841 -0.161167E+03 0.319E-02 0.52 0.0 T 2 -161.1674822 0.190454E-05 0.283E-02 0.52 1.0 T 3 -161.1674824 -0.143802E-06 0.268E-02 0.52 1.0 T 4 -161.1674845 -0.211267E-05 0.130E-02 0.52 1.0 T 5 -161.1674852 -0.742957E-06 0.216E-03 0.52 4.9 T 6 -161.1674853 -0.503844E-07 0.742E-04 0.52 14.3 T 7 -161.1674853 -0.325284E-08 0.300E-04 0.52 35.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -159.2041459 Eh change -0.1468678E-04 Eh gradient norm : 0.0014324 Eh/α predicted -0.6978402E-05 ( -52.49%) displ. norm : 0.2022023 α lambda -0.1186556E-04 maximum displ.: 0.1024463 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -161.1676406 -0.161168E+03 0.324E-02 0.51 0.0 T 2 -161.1676385 0.210638E-05 0.288E-02 0.52 1.0 T 3 -161.1676386 -0.278634E-07 0.275E-02 0.51 1.0 T 4 -161.1676412 -0.261264E-05 0.132E-02 0.52 1.0 T 5 -161.1676418 -0.629718E-06 0.247E-03 0.52 4.3 T 6 -161.1676419 -0.514206E-07 0.758E-04 0.52 14.0 T 7 -161.1676419 -0.632514E-08 0.401E-04 0.52 26.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -159.2041594 Eh change -0.1350947E-04 Eh gradient norm : 0.0011186 Eh/α predicted -0.6041122E-05 ( -55.28%) displ. norm : 0.2611866 α lambda -0.1470077E-04 maximum displ.: 0.1336877 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -161.1678334 -0.161168E+03 0.437E-02 0.51 0.0 T 2 -161.1678273 0.609725E-05 0.444E-02 0.52 1.0 T 3 -161.1678322 -0.490723E-05 0.330E-02 0.51 1.0 T 4 -161.1678352 -0.295403E-05 0.190E-02 0.51 1.0 T 5 -161.1678363 -0.117130E-05 0.440E-03 0.51 2.4 T 6 -161.1678365 -0.126436E-06 0.848E-04 0.51 12.5 T 7 -161.1678365 -0.680831E-08 0.833E-04 0.51 12.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.040 sec * total energy : -159.2041746 Eh change -0.1524142E-04 Eh gradient norm : 0.0010679 Eh/α predicted -0.7577339E-05 ( -50.28%) displ. norm : 0.2271522 α lambda -0.1160570E-04 maximum displ.: 0.1209990 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -161.1682665 -0.161168E+03 0.376E-02 0.51 0.0 T 2 -161.1682628 0.374825E-05 0.371E-02 0.52 1.0 T 3 -161.1682658 -0.303157E-05 0.285E-02 0.51 1.0 T 4 -161.1682680 -0.222081E-05 0.169E-02 0.51 1.0 T 5 -161.1682690 -0.956549E-06 0.444E-03 0.51 2.4 T 6 -161.1682691 -0.132278E-06 0.895E-04 0.51 11.8 T 7 -161.1682691 -0.858253E-08 0.669E-04 0.51 15.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -159.2041873 Eh change -0.1268779E-04 Eh gradient norm : 0.0009920 Eh/α predicted -0.5939148E-05 ( -53.19%) displ. norm : 0.1730583 α lambda -0.8779622E-05 maximum displ.: 0.0967547 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -161.1686268 -0.161169E+03 0.270E-02 0.51 0.0 T 2 -161.1686266 0.164048E-06 0.212E-02 0.51 1.0 T 3 -161.1686259 0.703952E-06 0.222E-02 0.51 1.0 T 4 -161.1686273 -0.144162E-05 0.108E-02 0.51 1.0 T 5 -161.1686279 -0.592558E-06 0.353E-03 0.51 3.0 T 6 -161.1686280 -0.788086E-07 0.586E-04 0.51 18.1 T 7 -161.1686280 -0.386026E-08 0.542E-04 0.51 19.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -159.2041974 Eh change -0.1012566E-04 Eh gradient norm : 0.0008629 Eh/α predicted -0.4451762E-05 ( -56.03%) displ. norm : 0.1588579 α lambda -0.9898796E-05 maximum displ.: 0.0921390 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -161.1689857 -0.161169E+03 0.231E-02 0.51 0.0 T 2 -161.1689862 -0.435155E-06 0.156E-02 0.51 1.0 T 3 -161.1689853 0.873645E-06 0.183E-02 0.51 1.0 T 4 -161.1689864 -0.107994E-05 0.597E-03 0.51 1.8 T 5 -161.1689868 -0.392037E-06 0.255E-03 0.51 4.2 T 6 -161.1689868 -0.334137E-07 0.744E-04 0.51 14.3 T 7 -161.1689868 -0.452013E-08 0.416E-04 0.51 25.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -159.2042090 Eh change -0.1155283E-04 Eh gradient norm : 0.0008920 Eh/α predicted -0.5005488E-05 ( -56.67%) displ. norm : 0.1836649 α lambda -0.1129945E-04 maximum displ.: 0.1075844 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -161.1687391 -0.161169E+03 0.253E-02 0.51 0.0 T 2 -161.1687390 0.191684E-06 0.186E-02 0.51 1.0 T 3 -161.1687360 0.297901E-05 0.265E-02 0.51 1.0 T 4 -161.1687397 -0.368909E-05 0.791E-03 0.51 1.3 T 5 -161.1687403 -0.604471E-06 0.193E-03 0.51 5.5 T 6 -161.1687403 -0.584801E-07 0.813E-04 0.51 13.0 T 7 -161.1687403 -0.175046E-08 0.637E-04 0.51 16.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -159.2042224 Eh change -0.1336520E-04 Eh gradient norm : 0.0009760 Eh/α predicted -0.5736981E-05 ( -57.08%) displ. norm : 0.1960390 α lambda -0.1211154E-04 maximum displ.: 0.1136172 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -161.1686700 -0.161169E+03 0.280E-02 0.51 0.0 T 2 -161.1686662 0.382802E-05 0.306E-02 0.51 1.0 T 3 -161.1686698 -0.366802E-05 0.209E-02 0.51 1.0 T 4 -161.1686707 -0.895243E-06 0.120E-02 0.51 1.0 T 5 -161.1686715 -0.798779E-06 0.204E-03 0.51 5.2 T 6 -161.1686716 -0.457194E-07 0.117E-03 0.51 9.1 T 7 -161.1686716 -0.362192E-08 0.451E-04 0.51 23.5 T 8 -161.1686716 0.223380E-08 0.319E-04 0.51 33.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -159.2042364 Eh change -0.1408514E-04 Eh gradient norm : 0.0011151 Eh/α predicted -0.6161525E-05 ( -56.26%) displ. norm : 0.2083608 α lambda -0.1225797E-04 maximum displ.: 0.1201887 α in ANC's #1, #3, #8, ... * RMSD in coord.: 0.3694596 α energy gain -0.5898378E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0020251811525263E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010109 0.010141 0.010254 0.010332 0.010531 0.010727 0.010774 0.010846 0.011148 0.011182 0.011618 Highest eigenvalues 2.172579 2.181394 2.197952 2.294807 2.326487 2.348984 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -161.1683627 -0.161168E+03 0.290E-02 0.51 0.0 T 2 -161.1683615 0.121212E-05 0.248E-02 0.51 1.0 T 3 -161.1683609 0.630934E-06 0.255E-02 0.51 1.0 T 4 -161.1683634 -0.247521E-05 0.109E-02 0.51 1.0 T 5 -161.1683639 -0.547859E-06 0.221E-03 0.51 4.8 T 6 -161.1683640 -0.494765E-07 0.112E-03 0.51 9.5 T 7 -161.1683640 -0.424129E-08 0.435E-04 0.51 24.4 T 8 -161.1683640 0.248690E-09 0.248E-04 0.51 42.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -159.2042507 Eh change -0.1428349E-04 Eh gradient norm : 0.0009454 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0264205 α lambda -0.5149519E-05 maximum displ.: 0.0102020 α in ANC's #8, #1, #18, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -161.1685838 -0.161169E+03 0.681E-03 0.51 0.0 T 2 -161.1685838 0.570880E-07 0.695E-03 0.51 1.5 T 3 -161.1685839 -0.180319E-06 0.395E-03 0.51 2.7 T 4 -161.1685839 0.406692E-08 0.270E-03 0.51 3.9 T 5 -161.1685840 -0.373402E-07 0.844E-04 0.51 12.6 T 6 -161.1685840 -0.685250E-08 0.261E-04 0.51 40.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.039 sec * total energy : -159.2042569 Eh change -0.6178310E-05 Eh gradient norm : 0.0004634 Eh/α predicted -0.2693856E-05 ( -56.40%) displ. norm : 0.0885102 α lambda -0.1212451E-04 maximum displ.: 0.0375575 α in ANC's #8, #1, #18, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -161.1688762 -0.161169E+03 0.198E-02 0.51 0.0 T 2 -161.1688729 0.331513E-05 0.232E-02 0.51 1.0 T 3 -161.1688768 -0.388318E-05 0.146E-02 0.51 1.0 T 4 -161.1688760 0.825997E-06 0.101E-02 0.51 1.1 T 5 -161.1688776 -0.159839E-05 0.132E-03 0.51 8.0 T 6 -161.1688776 -0.372387E-07 0.724E-04 0.51 14.6 T 7 -161.1688776 -0.631934E-08 0.489E-04 0.51 21.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -159.2042670 Eh change -0.1013809E-04 Eh gradient norm : 0.0013908 Eh/α predicted -0.6085009E-05 ( -39.98%) displ. norm : 0.0677871 α lambda -0.6914610E-05 maximum displ.: 0.0299523 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -161.1687184 -0.161169E+03 0.141E-02 0.51 0.0 T 2 -161.1687179 0.463268E-06 0.128E-02 0.51 1.0 T 3 -161.1687184 -0.518474E-06 0.990E-03 0.51 1.1 T 4 -161.1687188 -0.329283E-06 0.884E-03 0.51 1.2 T 5 -161.1687190 -0.187294E-06 0.193E-03 0.51 5.5 T 6 -161.1687190 -0.405305E-07 0.623E-04 0.51 17.0 T 7 -161.1687190 -0.358935E-08 0.312E-04 0.51 33.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -159.2042723 Eh change -0.5305192E-05 Eh gradient norm : 0.0010373 Eh/α predicted -0.3466079E-05 ( -34.67%) displ. norm : 0.0506177 α lambda -0.5014572E-05 maximum displ.: 0.0246794 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -161.1685629 -0.161169E+03 0.983E-03 0.51 0.0 T 2 -161.1685627 0.195533E-06 0.107E-02 0.51 1.0 T 3 -161.1685631 -0.343849E-06 0.563E-03 0.51 1.9 T 4 -161.1685630 0.677462E-07 0.466E-03 0.51 2.3 T 5 -161.1685631 -0.137135E-06 0.148E-03 0.51 7.2 T 6 -161.1685631 -0.115830E-07 0.404E-04 0.51 26.2 T 7 -161.1685631 -0.925979E-09 0.182E-04 0.51 58.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -159.2042778 Eh change -0.5473200E-05 Eh gradient norm : 0.0006919 Eh/α predicted -0.2515421E-05 ( -54.04%) displ. norm : 0.0885295 α lambda -0.7658719E-05 maximum displ.: 0.0423544 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -161.1684437 -0.161168E+03 0.153E-02 0.51 0.0 T 2 -161.1684434 0.302529E-06 0.151E-02 0.51 1.0 T 3 -161.1684439 -0.531099E-06 0.919E-03 0.51 1.2 T 4 -161.1684439 -0.247113E-08 0.516E-03 0.51 2.1 T 5 -161.1684441 -0.161559E-06 0.128E-03 0.51 8.3 T 6 -161.1684441 -0.124543E-07 0.525E-04 0.51 20.2 T 7 -161.1684441 -0.136302E-08 0.272E-04 0.51 38.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -159.2042857 Eh change -0.7861231E-05 Eh gradient norm : 0.0008952 Eh/α predicted -0.3843111E-05 ( -51.11%) displ. norm : 0.1059501 α lambda -0.6396559E-05 maximum displ.: 0.0504998 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -161.1684020 -0.161168E+03 0.172E-02 0.52 0.0 T 2 -161.1684014 0.604056E-06 0.175E-02 0.51 1.0 T 3 -161.1684020 -0.681148E-06 0.112E-02 0.51 1.0 T 4 -161.1684020 0.301988E-07 0.818E-03 0.51 1.3 T 5 -161.1684024 -0.384696E-06 0.196E-03 0.51 5.4 T 6 -161.1684024 -0.217939E-07 0.561E-04 0.51 18.9 T 7 -161.1684024 -0.141858E-08 0.229E-04 0.51 46.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -159.2042929 Eh change -0.7209621E-05 Eh gradient norm : 0.0010801 Eh/α predicted -0.3214593E-05 ( -55.41%) displ. norm : 0.1496035 α lambda -0.7963305E-05 maximum displ.: 0.0718877 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -161.1684076 -0.161168E+03 0.241E-02 0.52 0.0 T 2 -161.1684063 0.126709E-05 0.237E-02 0.51 1.0 T 3 -161.1684074 -0.103843E-05 0.172E-02 0.52 1.0 T 4 -161.1684078 -0.410419E-06 0.110E-02 0.51 1.0 T 5 -161.1684084 -0.625373E-06 0.224E-03 0.51 4.7 T 6 -161.1684085 -0.393560E-07 0.763E-04 0.51 13.9 T 7 -161.1684085 -0.183027E-08 0.281E-04 0.51 37.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -159.2043022 Eh change -0.9310406E-05 Eh gradient norm : 0.0009113 Eh/α predicted -0.4024986E-05 ( -56.77%) displ. norm : 0.1842520 α lambda -0.9032231E-05 maximum displ.: 0.0896234 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -161.1685097 -0.161169E+03 0.279E-02 0.52 0.0 T 2 -161.1685094 0.291031E-06 0.214E-02 0.51 1.0 T 3 -161.1685081 0.122615E-05 0.243E-02 0.52 1.0 T 4 -161.1685099 -0.176166E-05 0.850E-03 0.52 1.2 T 5 -161.1685106 -0.665219E-06 0.205E-03 0.52 5.2 T 6 -161.1685106 -0.539922E-07 0.822E-04 0.52 12.9 T 7 -161.1685106 -0.184991E-08 0.422E-04 0.52 25.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -159.2043126 Eh change -0.1038912E-04 Eh gradient norm : 0.0006893 Eh/α predicted -0.4586674E-05 ( -55.85%) displ. norm : 0.2150305 α lambda -0.9489688E-05 maximum displ.: 0.1058417 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -161.1685571 -0.161169E+03 0.330E-02 0.52 0.0 T 2 -161.1685556 0.151540E-05 0.279E-02 0.51 1.0 T 3 -161.1685547 0.961724E-06 0.289E-02 0.52 1.0 T 4 -161.1685578 -0.315406E-05 0.107E-02 0.52 1.0 T 5 -161.1685585 -0.721849E-06 0.222E-03 0.52 4.8 T 6 -161.1685586 -0.697357E-07 0.102E-03 0.52 10.4 T 7 -161.1685586 -0.275682E-08 0.440E-04 0.52 24.1 T 8 -161.1685586 -0.411660E-09 0.315E-04 0.52 33.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.039 sec * total energy : -159.2043228 Eh change -0.1021622E-04 Eh gradient norm : 0.0008953 Eh/α predicted -0.4843086E-05 ( -52.59%) displ. norm : 0.1521062 α lambda -0.7149781E-05 maximum displ.: 0.0760374 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -161.1687156 -0.161169E+03 0.229E-02 0.52 0.0 T 2 -161.1687155 0.458363E-07 0.164E-02 0.52 1.0 T 3 -161.1687140 0.146693E-05 0.211E-02 0.52 1.0 T 4 -161.1687158 -0.176998E-05 0.638E-03 0.52 1.7 T 5 -161.1687162 -0.341676E-06 0.153E-03 0.52 6.9 T 6 -161.1687162 -0.327590E-07 0.567E-04 0.52 18.7 T 7 -161.1687162 -0.940815E-09 0.385E-04 0.52 27.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -159.2043301 Eh change -0.7250766E-05 Eh gradient norm : 0.0008710 Eh/α predicted -0.3612977E-05 ( -50.17%) displ. norm : 0.0911436 α lambda -0.6148755E-05 maximum displ.: 0.0456583 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -161.1690156 -0.161169E+03 0.143E-02 0.52 0.0 T 2 -161.1690156 -0.350815E-07 0.956E-03 0.52 1.1 T 3 -161.1690147 0.899154E-06 0.142E-02 0.52 1.0 T 4 -161.1690157 -0.984360E-06 0.363E-03 0.52 2.9 T 5 -161.1690158 -0.105561E-06 0.897E-04 0.52 11.8 T 6 -161.1690158 -0.803018E-08 0.363E-04 0.52 29.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.039 sec * total energy : -159.2043366 Eh change -0.6524192E-05 Eh gradient norm : 0.0006400 Eh/α predicted -0.3087818E-05 ( -52.67%) displ. norm : 0.0732966 α lambda -0.5004945E-05 maximum displ.: 0.0366681 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -161.1688603 -0.161169E+03 0.117E-02 0.52 0.0 T 2 -161.1688603 -0.653174E-07 0.849E-03 0.52 1.2 T 3 -161.1688603 0.386119E-07 0.847E-03 0.52 1.3 T 4 -161.1688603 -0.128965E-07 0.490E-03 0.52 2.2 T 5 -161.1688605 -0.196397E-06 0.589E-04 0.52 18.0 T 6 -161.1688605 -0.630976E-08 0.558E-04 0.52 19.0 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.039 sec * total energy : -159.2043417 Eh change -0.5102544E-05 Eh gradient norm : 0.0004874 Eh/α predicted -0.2512509E-05 ( -50.76%) displ. norm : 0.0625559 α lambda -0.3370370E-05 maximum displ.: 0.0332444 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -161.1686723 -0.161169E+03 0.859E-03 0.52 0.0 T 2 -161.1686724 -0.541562E-07 0.600E-03 0.52 1.8 T 3 -161.1686724 -0.123834E-07 0.470E-03 0.52 2.3 T 4 -161.1686724 -0.162086E-07 0.343E-03 0.52 3.1 T 5 -161.1686725 -0.100074E-06 0.813E-04 0.52 13.0 T 6 -161.1686725 -0.641853E-08 0.374E-04 0.52 28.3 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.039 sec * total energy : -159.2043453 Eh change -0.3645134E-05 Eh gradient norm : 0.0005714 Eh/α predicted -0.1692225E-05 ( -53.58%) displ. norm : 0.0636669 α lambda -0.3560591E-05 maximum displ.: 0.0344470 α in ANC's #3, #1, #9, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 56 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0283642 Eh -17.7988 kcal/mol total RMSD : 0.8516949 a0 0.4507 Å total power (kW/mol): -1.3298249 (step) -8.5962 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.663 sec optimizer setup ... 0 min, 0.002 sec ( 0.018%) model hessian ... 0 min, 0.341 sec ( 3.935%) ANC generation ... 0 min, 0.023 sec ( 0.269%) coordinate transformation ... 0 min, 0.003 sec ( 0.039%) single point calculation ... 0 min, 8.146 sec ( 94.035%) optimization log ... 0 min, 0.027 sec ( 0.317%) hessian update ... 0 min, 0.005 sec ( 0.054%) rational function ... 0 min, 0.021 sec ( 0.240%) ================ final structure: ================ 89 xtb: 6.5.1 (b24c23e) N -2.76387283090716 0.22270594791931 5.46284585258754 Mo -3.61128768891240 1.87901766565896 4.79500613427047 N -4.71842100137428 1.99042865031275 6.52918268259105 C -4.20729603009812 2.72919571755497 7.66190768487625 C -2.68682963691242 2.54980078904959 7.72824439943486 N -2.07019210763560 2.45827400549039 6.38039929102450 C -1.01047071227829 1.42659816593975 6.40691075723438 C -1.66753648479368 0.03961490409773 6.36991353969917 C -1.48486816136730 3.74790978829796 5.95967197592071 C -2.59753434411139 4.68929724396415 5.50627200371954 N -3.54156944309523 3.84458635349683 4.80730353040235 H -0.95715018405311 -0.71497052088237 6.01094834206956 H -2.03443093140097 -0.28016944020276 7.35594425325064 H -0.40762631856459 1.53638487990601 5.50107020659441 H -0.36722632570505 1.54921551565863 7.28440196110005 H -3.09165071860272 5.18794098613956 6.34980499837418 H -2.22202848787496 5.47746893915549 4.84251522277738 H -0.88980727830781 4.19033764033012 6.76606336989744 H -0.83614771614281 3.55524284482604 5.10063817157998 H -4.66177597887319 2.38585865147040 8.60076424097735 H -4.47545189727074 3.78796894295245 7.53178582957220 H -2.48418836499223 1.62137570408150 8.26643145102664 H -2.24012675095144 3.37513957031861 8.29092763136435 C -6.40385690924825 3.99223355406114 -0.48186819986916 C -5.69627566738853 3.18674414016518 0.56373405974265 O -4.64522950138054 3.54958531012091 1.06437134569949 C -6.30826438791862 1.88837809896042 0.96210810522287 C -7.41574628891726 1.31718943406628 0.33082127881059 C -7.87811002072762 0.08182775164619 0.74567146177955 C -7.24616314921825 -0.58834982776970 1.77983927551529 F -7.74426912644837 -1.78512499055987 2.13823891645384 C -6.13031822815477 -0.05320495734070 2.43173440295675 C -5.37529092641498 -0.79807344452457 3.47232959556198 O -5.56404785261808 -1.99060995119340 3.70731676920882 N -4.39084971244289 -0.07614157106539 4.09061558110829 C -3.52138146518468 -0.68347989584764 4.89999801842032 C -5.69550167188894 1.19212766981085 1.99758562771878 C -6.60550109424982 10.79990941822407 -1.05769458191984 C -6.64497690307766 9.38285503219997 -0.55781333583620 O -7.29959627474109 8.52274519702550 -1.11438597276678 C -5.84393196227545 9.06919326788683 0.65748349532754 C -4.93030972375751 9.95837947540939 1.22598627473218 C -4.22060570461242 9.59251240586278 2.35349713886967 C -4.40837391348469 8.34009053993485 2.91579757151061 F -3.69674918485335 8.05293105728874 4.02199657818823 C -5.30901203217515 7.42345005904690 2.37444371392359 C -5.54350331748517 6.04940345618568 2.90689107698867 O -6.54463391484056 5.40912114998826 2.59340165580938 N -4.55150294201638 5.62546535919756 3.73396428047513 C -4.46098473789308 4.36134902622572 4.03619535273194 C -6.01756500134872 7.82033842168744 1.24656361615003 C -12.65654965998868 -0.57514517190966 1.72726687430105 C -11.66938458243216 -0.83406191371539 2.83158726790157 O -11.73465623054943 -1.82608475725333 3.52913233979295 C -10.60307023166249 0.18652489914907 3.04529469115507 C -10.51744488007369 1.37020754231120 2.31050309269293 C -9.50594194320246 2.27642280469351 2.56695746185869 C -8.57396065215192 2.00024532822397 3.55166936661817 F -7.60460629753529 2.91242137833339 3.77759601094852 C -8.63071476415244 0.83483962944039 4.31187862950062 C -7.71648678429898 0.56816929627397 5.46340663982983 O -8.04356317504175 -0.21531197456361 6.35337347532493 N -6.54349819829803 1.24010631744429 5.43032286856027 C -5.95806472229546 1.58713405376186 6.54729427969538 C -9.66187625236512 -0.05538337087123 4.04250519736664 H -7.38629620107133 4.27350727942232 -0.10966753279685 H -5.83418594406552 4.89282564942385 -0.69627465046530 H -6.52558818448359 3.41053927759063 -1.39202447320440 H -7.91389701548176 1.81896856313850 -0.48132038193125 H -8.72609996636474 -0.38504738081725 0.27095448812103 H -3.46834659317475 -1.76475119296580 5.04188702433980 H -4.83064735311113 1.63492858696943 2.47741505749876 H -6.86828285222731 11.48857456427114 -0.25889785613300 H -5.60262713145983 11.03606809979989 -1.40698482768088 H -7.30428052085361 10.90986647366903 -1.88314950463219 H -4.76305078927333 10.93165170682795 0.79570013793283 H -3.51409998484607 10.26732753821693 2.81131273463210 H -5.15836551227848 3.60177248760974 3.61732022752244 H -6.72743835134527 7.12661562377971 0.81964630179408 H -13.35318537481908 -1.40755610605287 1.66953273419803 H -12.14015326449901 -0.46648185901265 0.77736866645132 H -13.20593460910099 0.34040813063343 1.93360010997287 H -11.23759554763219 1.59830216258255 1.54269242999265 H -9.42679802960220 3.20519492339592 2.02489302403024 H -6.53873709639472 1.61669280043413 7.48214643075566 H -9.72874851536210 -0.96014741968509 4.63025618033660 N -2.71792622476481 1.97323258424811 3.00513049606672 H -2.55236715701004 1.20634956006431 2.35926471396745 H -2.58615539771069 2.82580875290004 2.46916764084128 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9767 N1-C8=1.4347 N1-C36=1.3084 Mo2-N1=1.9767 Mo2-N3=2.0605 Mo2-N6=2.2856 Mo2-N11=1.9668 Mo2-N35=2.2196 Mo2-C36=2.5662 Mo2-C50=2.7313 Mo2-N87=2.0027 N3-Mo2=2.0605 N3-C4=1.4457 N3-C64=1.3037 C4-N3=1.4457 C4-C5=1.5324 C4-H20=1.0981 C4-H21=1.0999 C5-C4=1.5324 C5-N6=1.4850 C5-H22=1.0921 C5-H23=1.0942 N6-Mo2=2.2856 N6-C5=1.4850 N6-C7=1.4792 N6-C9=1.4774 C7-N6=1.4792 C7-C8=1.5352 C7-H14=1.0936 C7-H15=1.0949 C8-N1=1.4347 C8-C7=1.5352 C8-H12=1.0968 C8-H13=1.0996 C9-N6=1.4774 C9-C10=1.5264 C9-H18=1.0955 C9-H19=1.0936 C10-C9=1.5264 C10-N11=1.4468 C10-H16=1.0974 C10-H17=1.0967 N11-Mo2=1.9668 N11-C10=1.4468 N11-C50=1.3065 H12-C8=1.0968 H13-C8=1.0996 H14-C7=1.0936 H15-C7=1.0949 H16-C10=1.0974 H17-C10=1.0967 H18-C9=1.0955 H19-C9=1.0936 H20-C4=1.0981 H21-C4=1.0999 H22-C5=1.0921 H23-C5=1.0942 C24-C25=1.4976 C24-H66=1.0876 C24-H67=1.0870 C24-H68=1.0870 C25-C24=1.4976 C25-O26=1.2194 C25-C27=1.4896 O26-C25=1.2194 C27-C25=1.4896 C27-C28=1.3969 C27-C37=1.3901 C28-C27=1.3969 C28-C29=1.3828 C28-H69=1.0768 C29-C28=1.3828 C29-C30=1.3849 C29-H70=1.0782 C30-C29=1.3849 C30-F31=1.3449 C30-C32=1.3987 F31-C30=1.3449 C32-C30=1.3987 C32-C33=1.4858 C32-C37=1.3887 C33-C32=1.4858 C33-O34=1.2300 C33-N35=1.3684 O34-C33=1.2300 N35-Mo2=2.2196 N35-C33=1.3684 N35-C36=1.3341 C36-N1=1.3084 C36-Mo2=2.5662 C36-N35=1.3341 C36-H71=1.0918 C37-C27=1.3901 C37-C32=1.3887 C37-H72=1.0836 C38-C39=1.5032 C38-H73=1.0869 C38-H74=1.0879 C38-H75=1.0871 C39-C38=1.5032 C39-O40=1.2158 C39-C41=1.4890 O40-C39=1.2158 C41-C39=1.4890 C41-C42=1.3959 C41-C51=1.3917 C42-C41=1.3959 C42-C43=1.3816 C42-H76=1.0772 C43-C42=1.3816 C43-C44=1.3856 C43-H77=1.0789 C44-C43=1.3856 C44-F45=1.3463 C44-C46=1.3944 F45-C44=1.3463 C46-C44=1.3944 C46-C47=1.4921 C46-C51=1.3898 C47-C46=1.4921 C47-O48=1.2290 C47-N49=1.3594 O48-C47=1.2290 N49-C47=1.3594 N49-C50=1.3029 C50-Mo2=2.7313 C50-N11=1.3065 C50-N49=1.3029 C50-H78=1.1130 C51-C41=1.3917 C51-C46=1.3898 C51-H79=1.0805 C52-C53=1.5037 C52-H80=1.0870 C52-H81=1.0866 C52-H82=1.0875 C53-C52=1.5037 C53-O54=1.2145 C53-C55=1.4914 O54-C53=1.2145 C55-C53=1.4914 C55-C56=1.3958 C55-C65=1.3924 C56-C55=1.3958 C56-C57=1.3821 C56-H83=1.0771 C57-C56=1.3821 C57-C58=1.3837 C57-H84=1.0783 C58-C57=1.3837 C58-F59=1.3501 C58-C60=1.3926 F59-C58=1.3501 C60-C58=1.3926 C60-C61=1.4943 C60-C65=1.3887 C61-C60=1.4943 C61-O62=1.2300 C61-N63=1.3522 O62-C61=1.2300 N63-C61=1.3522 N63-C64=1.3080 C64-N3=1.3037 C64-N63=1.3080 C64-H85=1.1009 C65-C55=1.3924 C65-C60=1.3887 C65-H86=1.0810 H66-C24=1.0876 H67-C24=1.0870 H68-C24=1.0870 H69-C28=1.0768 H70-C29=1.0782 H71-C36=1.0918 H72-C37=1.0836 H73-C38=1.0869 H74-C38=1.0879 H75-C38=1.0871 H76-C42=1.0772 H77-C43=1.0789 H78-C50=1.1130 H79-C51=1.0805 H80-C52=1.0870 H81-C52=1.0866 H82-C52=1.0875 H83-C56=1.0771 H84-C57=1.0783 H85-C64=1.1009 H86-C65=1.0810 N87-Mo2=2.0027 N87-H88=1.0162 N87-H89=1.0156 H88-N87=1.0162 H89-N87=1.0156 C H Rav=1.0895 sigma=0.0084 Rmin=1.0768 Rmax=1.1130 33 C C Rav=1.4352 sigma=0.0568 Rmin=1.3816 Rmax=1.5352 30 N H Rav=1.0159 sigma=0.0003 Rmin=1.0156 Rmax=1.0162 2 N C Rav=1.3808 sigma=0.0698 Rmin=1.3029 Rmax=1.4850 15 O C Rav=1.2231 sigma=0.0067 Rmin=1.2145 Rmax=1.2300 6 F C Rav=1.3471 sigma=0.0022 Rmin=1.3449 Rmax=1.3501 3 Mo C Rav=2.6487 sigma=0.0825 Rmin=2.5662 Rmax=2.7313 2 Mo N Rav=2.0853 sigma=0.1234 Rmin=1.9668 Rmax=2.2856 6 selected bond angles (degree) -------------------- C8-N1-Mo2=130.40 C36-N1-Mo2=100.77 C36-N1-C8=128.76 N3-Mo2-N1= 89.50 N6-Mo2-N1= 71.88 N6-Mo2-N3= 76.40 N11-Mo2-N1=145.09 N11-Mo2-N3= 87.69 N11-Mo2-N6= 73.65 N35-Mo2-N1= 61.30 N35-Mo2-N3= 97.24 N35-Mo2-N6=132.86 N35-Mo2-N11=153.47 C36-Mo2-N1= 30.06 C36-Mo2-N3= 92.20 C36-Mo2-N6=101.60 C36-Mo2-N11=175.14 C36-Mo2-N35= 31.32 C50-Mo2-N1=171.40 C50-Mo2-N3= 91.00 C50-Mo2-N6= 99.91 C50-Mo2-N11= 26.43 C50-Mo2-N35=127.10 C50-Mo2-C36=158.40 N87-Mo2-N1= 98.63 N87-Mo2-N3=171.64 N87-Mo2-N6=107.89 N87-Mo2-N11= 86.72 N87-Mo2-N35= 85.09 N87-Mo2-C36= 93.89 N87-Mo2-C50= 81.24 C4-N3-Mo2=119.81 C64-N3-Mo2=120.39 C64-N3-C4=118.90 C5-C4-N3=108.96 H20-C4-N3=111.33 H20-C4-C5=109.70 H21-C4-N3=108.24 H21-C4-C5=111.08 H21-C4-H20=107.53 N6-C5-C4=112.33 H22-C5-C4=107.76 H22-C5-N6=108.53 H23-C5-C4=109.82 H23-C5-N6=110.10 H23-C5-H22=108.18 C5-N6-Mo2=111.42 C7-N6-Mo2=108.59 C7-N6-C5=108.92 C9-N6-Mo2=106.91 C9-N6-C5=111.66 C9-N6-C7=109.27 C8-C7-N6=108.85 H14-C7-N6=108.06 H14-C7-C8=107.86 H15-C7-N6=110.92 H15-C7-C8=111.84 H15-C7-H14=109.19 C7-C8-N1=103.12 H12-C8-N1=112.08 H12-C8-C7=110.63 H13-C8-N1=110.43 H13-C8-C7=112.58 H13-C8-H12=108.03 C10-C9-N6=109.52 H18-C9-N6=110.98 H18-C9-C10=111.44 H19-C9-N6=107.75 H19-C9-C10=107.92 H19-C9-H18=109.10 N11-C10-C9=105.01 H16-C10-C9=112.34 H16-C10-N11=110.05 H17-C10-C9=111.93 H17-C10-N11=110.52 H17-C10-H16=107.03 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=278.23 N3-Mo2-N1-C36= 95.26 N6-Mo2-N1-C8=354.07 N6-Mo2-N1-C36=171.10 N11-Mo2-N1-C8= 3.48 N11-Mo2-N1-C36=180.51 N35-Mo2-N1-C8=179.69 N35-Mo2-N1-C36=356.72 C36-Mo2-N1-C8=182.97 C50-Mo2-N1-C8= 11.65 C50-Mo2-N1-C36=188.68 N87-Mo2-N1-C8=100.17 N87-Mo2-N1-C36=277.20 C4-N3-Mo2-N1= 91.07 C4-N3-Mo2-N6= 19.61 C4-N3-Mo2-N11=305.88 C4-N3-Mo2-N35=152.04 C4-N3-Mo2-C36=121.01 C4-N3-Mo2-C50=279.65 C4-N3-Mo2-N87=257.79 C64-N3-Mo2-N1=260.11 C64-N3-Mo2-N6=188.65 C64-N3-Mo2-N11=114.92 C64-N3-Mo2-N35=321.08 C64-N3-Mo2-C36=290.05 C64-N3-Mo2-C50= 88.69 C64-N3-Mo2-N87= 66.83 C5-C4-N3-Mo2=324.07 C5-C4-N3-C64=154.87 H20-C4-N3-Mo2=202.96 H20-C4-N3-C64= 33.76 H21-C4-N3-Mo2= 84.98 H21-C4-N3-C64=275.78 N6-C5-C4-N3= 34.70 N6-C5-C4-H20=156.81 N6-C5-C4-H21=275.55 H22-C5-C4-N3=275.21 H22-C5-C4-H20= 37.32 H22-C5-C4-H21=156.06 H23-C5-C4-N3=157.58 H23-C5-C4-H20=279.69 H23-C5-C4-H21= 38.43 C5-N6-Mo2-N1=267.63 C5-N6-Mo2-N3= 1.63 C5-N6-Mo2-N11= 93.23 C5-N6-Mo2-N35=274.36 C5-N6-Mo2-C36=272.17 C5-N6-Mo2-C50= 90.26 C5-N6-Mo2-N87=174.17 C7-N6-Mo2-N1= 27.58 C7-N6-Mo2-N3=121.59 C7-N6-Mo2-N11=213.18 C7-N6-Mo2-N35= 34.32 C7-N6-Mo2-C36= 32.12 C7-N6-Mo2-C50=210.21 C7-N6-Mo2-N87=294.13 C9-N6-Mo2-N1=145.37 C9-N6-Mo2-N3=239.37 C9-N6-Mo2-N11=330.97 C9-N6-Mo2-N35=152.11 C9-N6-Mo2-C36=149.91 C9-N6-Mo2-C50=328.00 C9-N6-Mo2-N87= 51.91 Mo2-N6-C5-C4=339.79 Mo2-N6-C5-H22= 98.82 Mo2-N6-C5-H23=217.06 C7-N6-C5-C4=220.03 C7-N6-C5-H22=339.06 C7-N6-C5-H23= 97.30 C9-N6-C5-C4= 99.26 C9-N6-C5-H22=218.30 C9-N6-C5-H23=336.54 C8-C7-N6-Mo2=315.27 C8-C7-N6-C5= 76.77 C8-C7-N6-C9=199.00 H14-C7-N6-Mo2= 72.15 H14-C7-N6-C5=193.65 H14-C7-N6-C9=315.88 H15-C7-N6-Mo2=191.81 H15-C7-N6-C5=313.31 H15-C7-N6-C9= 75.54 C7-C8-N1-Mo2=343.89 C7-C8-N1-C36=167.63 H12-C8-N1-Mo2=224.89 H12-C8-N1-C36= 48.63 H13-C8-N1-Mo2=104.39 H13-C8-N1-C36=288.13 N1-C8-C7-N6= 38.52 N1-C8-C7-H14=281.50 N1-C8-C7-H15=161.43 H12-C8-C7-N6=158.52 H12-C8-C7-H14= 41.51 H12-C8-C7-H15=281.43 H13-C8-C7-N6=279.50 H13-C8-C7-H14=162.48 H13-C8-C7-H15= 42.41 C10-C9-N6-Mo2= 44.93 C10-C9-N6-C5=282.83 C10-C9-N6-C7=162.27 H18-C9-N6-Mo2=168.39 H18-C9-N6-C5= 46.29 H18-C9-N6-C7=285.73 H19-C9-N6-Mo2=287.78 H19-C9-N6-C5=165.67 H19-C9-N6-C7= 45.11 N11-C10-C9-N6=321.98 N11-C10-C9-H18=198.79 N11-C10-C9-H19= 79.02 H16-C10-C9-N6= 81.58 H16-C10-C9-H18=318.39 H16-C10-C9-H19=198.62 H17-C10-C9-N6=202.02 H17-C10-C9-H18= 78.83 H17-C10-C9-H19=319.07 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 257 : : # atomic orbitals 256 : : # shells 144 : : # electrons 282 : : 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 -161.1686725 -0.161169E+03 0.127E-04 0.52 0.0 T 2 -161.1686725 -0.358682E-10 0.134E-04 0.52 79.2 T 3 -161.1686725 -0.926832E-10 0.721E-05 0.52 147.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8397766 -22.8515 ... ... ... ... 136 2.0000 -0.4048335 -11.0161 137 2.0000 -0.4020707 -10.9409 138 2.0000 -0.3995162 -10.8714 139 2.0000 -0.3956760 -10.7669 140 2.0000 -0.3938278 -10.7166 141 1.0000 -0.3323993 -9.0450 142 1.0000 -0.3263083 -8.8793 (HOMO) 143 0.0000 -0.3072559 -8.3609 (LUMO) 144 -0.2987945 -8.1306 145 -0.2965435 -8.0694 146 -0.2934303 -7.9846 147 -0.2820911 -7.6761 ... ... ... 256 1.8369414 49.9857 ------------------------------------------------------------- HL-Gap 0.0190524 Eh 0.5184 eV Fermi-level -0.3399475 Eh -9.2504 eV transition dipole moment (au) for excitation: 141 142 X Y Z -0.3755 -0.9737 0.0791 total (au/Debye): 1.047 2.660 dE (eV) : 0.166 oscillator strength : 0.62902E-02 SCC (total) 0 d, 0 h, 0 min, 0.149 sec SCC setup ... 0 min, 0.002 sec ( 1.414%) Dispersion ... 0 min, 0.002 sec ( 1.406%) classical contributions ... 0 min, 0.000 sec ( 0.121%) integral evaluation ... 0 min, 0.010 sec ( 6.941%) iterations ... 0 min, 0.036 sec ( 24.509%) molecular gradient ... 0 min, 0.039 sec ( 26.290%) printout ... 0 min, 0.058 sec ( 39.286%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -159.204345327399 Eh :: :: total w/o Gsasa/hb -159.165059423065 Eh :: :: gradient norm 0.000570978528 Eh/a0 :: :: HOMO-LUMO gap 0.518441896869 eV :: ::.................................................:: :: SCC energy -161.168672487907 Eh :: :: -> isotropic ES 0.402712648105 Eh :: :: -> anisotropic ES -0.025060914815 Eh :: :: -> anisotropic XC 0.048270444872 Eh :: :: -> dispersion -0.137943270325 Eh :: :: -> Gsolv -0.116471568389 Eh :: :: -> Gelec -0.077185664056 Eh :: :: -> Gsasa -0.043809784205 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.959376308644 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00057 estimated CPU time 47.91 min estimated wall time 4.00 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -10.66 -7.05 6.36 10.75 11.45 20.14 eigval : 26.67 30.33 35.29 39.52 42.13 45.86 eigval : 50.71 57.14 60.57 67.44 83.83 88.18 eigval : 91.32 97.28 99.28 106.29 109.62 119.14 eigval : 124.47 130.04 133.29 138.19 147.70 156.80 eigval : 157.56 162.67 174.56 181.49 187.25 189.20 eigval : 196.98 201.54 209.64 211.52 219.00 224.58 eigval : 239.69 245.22 247.51 267.54 272.78 274.43 eigval : 277.48 286.77 290.43 302.32 304.76 313.49 eigval : 319.47 321.78 322.17 324.04 331.45 340.72 eigval : 350.21 357.51 372.38 375.47 390.80 403.99 eigval : 407.77 410.85 425.97 428.41 439.27 444.47 eigval : 454.01 456.36 472.73 474.45 475.85 478.53 eigval : 486.85 496.58 510.96 531.20 550.01 557.58 eigval : 558.19 560.92 562.00 566.12 574.76 576.94 eigval : 584.74 586.51 602.69 606.25 618.09 630.05 eigval : 641.38 645.01 662.36 663.51 669.69 685.14 eigval : 703.63 712.34 713.31 729.06 730.26 733.16 eigval : 776.98 788.38 810.28 820.01 825.84 827.44 eigval : 830.96 832.15 848.75 851.92 859.61 878.81 eigval : 881.73 901.18 901.59 902.58 904.91 906.74 eigval : 911.08 912.11 913.01 938.06 969.95 980.76 eigval : 981.23 984.48 984.90 989.57 991.41 992.06 eigval : 1030.27 1039.98 1047.62 1052.18 1067.93 1069.76 eigval : 1080.76 1089.77 1095.23 1099.76 1102.49 1105.03 eigval : 1112.43 1120.68 1125.79 1142.82 1147.32 1151.78 eigval : 1152.87 1159.28 1177.92 1180.93 1186.74 1191.31 eigval : 1195.34 1196.57 1200.38 1206.06 1217.82 1220.43 eigval : 1223.20 1224.37 1224.70 1225.92 1260.67 1261.70 eigval : 1265.27 1265.57 1280.65 1286.00 1297.88 1302.65 eigval : 1322.73 1329.69 1329.70 1330.70 1345.41 1348.77 eigval : 1353.66 1356.39 1359.83 1360.84 1380.08 1392.74 eigval : 1395.25 1399.48 1424.58 1429.73 1436.10 1441.85 eigval : 1441.99 1443.57 1446.47 1447.20 1449.37 1453.79 eigval : 1455.00 1455.91 1460.57 1461.43 1462.83 1473.88 eigval : 1521.29 1548.50 1550.06 1560.91 1566.06 1568.61 eigval : 1569.56 1572.34 1580.31 1586.57 1608.18 1625.80 eigval : 1628.11 1680.61 1694.00 1698.61 2694.12 2826.81 eigval : 2870.25 2880.64 2904.66 2907.34 2923.56 2930.14 eigval : 2934.99 2938.84 2946.37 2951.54 2958.88 2968.95 eigval : 2984.78 3018.71 3027.51 3029.52 3030.72 3033.62 eigval : 3037.34 3039.41 3054.74 3056.28 3056.59 3090.19 eigval : 3092.64 3102.83 3109.78 3112.26 3120.95 3122.42 eigval : 3125.67 3361.97 3378.15 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8397762 -22.8515 ... ... ... ... 130 2.0000 -0.4224318 -11.4950 131 2.0000 -0.4164848 -11.3331 132 2.0000 -0.4141290 -11.2690 133 2.0000 -0.4117387 -11.2040 134 2.0000 -0.4108397 -11.1795 135 2.0000 -0.4074106 -11.0862 136 2.0000 -0.4048335 -11.0161 137 2.0000 -0.4020707 -10.9409 138 2.0000 -0.3995161 -10.8714 139 2.0000 -0.3956760 -10.7669 140 2.0000 -0.3938278 -10.7166 141 1.0000 -0.3323993 -9.0450 142 1.0000 -0.3263084 -8.8793 (HOMO) 143 0.0000 -0.3072557 -8.3609 (LUMO) 144 -0.2987944 -8.1306 145 -0.2965434 -8.0694 146 -0.2934302 -7.9846 147 -0.2820911 -7.6761 148 -0.2803570 -7.6289 149 -0.2771591 -7.5419 150 -0.2548906 -6.9359 151 -0.2407429 -6.5509 152 -0.2381842 -6.4813 153 -0.2317401 -6.3060 ... ... ... 256 1.8369412 49.9857 ------------------------------------------------------------- HL-Gap 0.0190527 Eh 0.5184 eV Fermi-level -0.3399474 Eh -9.2504 eV # Z covCN q C6AA α(0) 1 7 N 2.763 -0.161 24.478 7.348 2 42 Mo 6.297 0.553 360.695 39.062 3 7 N 2.687 -0.234 26.136 7.593 4 6 C 3.807 -0.000 20.577 6.458 5 6 C 3.777 -0.041 21.339 6.582 6 7 N 3.494 -0.085 22.889 7.106 7 6 C 3.810 -0.038 21.237 6.560 8 6 C 3.770 -0.010 20.790 6.498 9 6 C 3.810 -0.036 21.212 6.556 10 6 C 3.794 -0.012 20.804 6.495 11 7 N 2.691 -0.176 24.803 7.397 12 1 H 0.924 0.105 1.741 2.063 13 1 H 0.923 0.096 1.822 2.111 14 1 H 0.924 0.111 1.691 2.033 15 1 H 0.924 0.120 1.610 1.984 16 1 H 0.924 0.090 1.877 2.143 17 1 H 0.924 0.102 1.764 2.077 18 1 H 0.924 0.115 1.654 2.011 19 1 H 0.924 0.105 1.738 2.062 20 1 H 0.923 0.073 2.049 2.238 21 1 H 0.923 0.068 2.110 2.272 22 1 H 0.924 0.105 1.741 2.063 23 1 H 0.924 0.112 1.676 2.024 24 6 C 3.754 -0.143 23.311 6.885 25 6 C 2.819 0.244 22.911 7.843 26 8 O 0.858 -0.418 22.046 6.295 27 6 C 2.966 -0.019 28.481 8.754 28 6 C 2.922 -0.029 28.729 8.790 29 6 C 2.916 -0.051 29.272 8.872 30 6 C 2.787 0.173 24.276 8.071 31 9 F 0.787 -0.218 11.422 3.992 32 6 C 2.966 -0.036 28.883 8.815 33 6 C 2.784 0.290 22.095 7.699 34 8 O 0.858 -0.479 23.317 6.474 35 7 N 2.707 -0.225 25.923 7.562 36 6 C 3.373 0.128 22.257 7.370 37 6 C 2.939 -0.037 28.930 8.821 38 6 C 3.754 -0.147 23.397 6.897 39 6 C 2.818 0.240 22.992 7.856 40 8 O 0.857 -0.402 21.730 6.250 41 6 C 2.966 -0.017 28.440 8.747 42 6 C 2.923 -0.026 28.641 8.776 43 6 C 2.916 -0.047 29.175 8.857 44 6 C 2.786 0.175 24.235 8.064 45 9 F 0.787 -0.214 11.384 3.986 46 6 C 2.970 -0.033 28.827 8.807 47 6 C 2.804 0.297 21.970 7.679 48 8 O 0.857 -0.500 23.789 6.539 49 7 N 1.839 -0.332 29.466 8.045 50 6 C 3.162 0.172 24.019 8.011 51 6 C 2.938 -0.014 28.354 8.733 52 6 C 3.754 -0.149 23.429 6.902 53 6 C 2.818 0.241 22.969 7.853 54 8 O 0.857 -0.397 21.623 6.234 55 6 C 2.966 -0.017 28.428 8.746 56 6 C 2.924 -0.028 28.711 8.787 57 6 C 2.915 -0.051 29.255 8.869 58 6 C 2.788 0.167 24.388 8.089 59 9 F 0.787 -0.226 11.504 4.006 60 6 C 2.968 -0.038 28.950 8.826 61 6 C 2.802 0.296 21.977 7.680 62 8 O 0.858 -0.497 23.715 6.529 63 7 N 1.872 -0.324 29.257 8.018 64 6 C 2.935 0.172 24.303 8.085 65 6 C 2.936 -0.010 28.266 8.719 66 1 H 0.925 0.092 1.858 2.132 67 1 H 0.925 0.074 2.042 2.235 68 1 H 0.925 0.094 1.840 2.121 69 1 H 0.926 0.094 1.836 2.119 70 1 H 0.926 0.086 1.916 2.165 71 1 H 0.924 0.067 2.116 2.275 72 1 H 0.928 0.118 1.629 1.996 73 1 H 0.925 0.084 1.935 2.175 74 1 H 0.925 0.089 1.888 2.149 75 1 H 0.925 0.074 2.039 2.233 76 1 H 0.926 0.087 1.910 2.161 77 1 H 0.926 0.084 1.935 2.175 78 1 H 0.925 0.086 1.921 2.167 79 1 H 0.926 0.072 2.064 2.247 80 1 H 0.925 0.078 2.004 2.214 81 1 H 0.925 0.088 1.898 2.154 82 1 H 0.925 0.090 1.881 2.145 83 1 H 0.926 0.094 1.837 2.119 84 1 H 0.926 0.081 1.971 2.195 85 1 H 0.923 0.006 2.963 2.692 86 1 H 0.926 0.073 2.056 2.242 87 7 N 2.570 -0.471 32.456 8.461 88 1 H 0.860 0.155 1.367 1.831 89 1 H 0.861 0.172 1.261 1.759 Mol. C6AA /au·bohr⁶ : 106236.049038 Mol. C8AA /au·bohr⁸ : 2878353.178096 Mol. α(0) /au : 511.730895 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 3.507 -- 36 C 1.406 8 C 0.988 2 Mo 0.859 35 N 0.113 2 42 Mo 5.736 -- 87 N 0.991 1 N 0.859 11 N 0.840 3 N 0.626 6 N 0.548 35 N 0.541 50 C 0.125 63 N 0.113 78 H 0.107 3 7 N 3.397 -- 64 C 1.440 4 C 0.992 2 Mo 0.626 63 N 0.131 4 6 C 3.974 -- 3 N 0.992 5 C 0.990 20 H 0.959 21 H 0.942 5 6 C 3.948 -- 4 C 0.990 23 H 0.956 22 H 0.955 6 N 0.955 6 7 N 3.554 -- 7 C 0.965 9 C 0.964 5 C 0.955 2 Mo 0.548 7 6 C 3.948 -- 8 C 0.988 6 N 0.965 15 H 0.955 14 H 0.946 8 6 C 3.961 -- 1 N 0.988 7 C 0.988 12 H 0.947 13 H 0.938 9 6 C 3.951 -- 10 C 0.995 6 N 0.964 18 H 0.954 19 H 0.947 10 6 C 3.966 -- 9 C 0.995 11 N 0.979 17 H 0.947 16 H 0.942 11 7 N 3.484 -- 50 C 1.401 10 C 0.979 2 Mo 0.840 12 1 H 0.987 -- 8 C 0.947 13 1 H 0.988 -- 8 C 0.938 14 1 H 0.987 -- 7 C 0.946 15 1 H 0.985 -- 7 C 0.955 16 1 H 0.989 -- 10 C 0.942 17 1 H 0.987 -- 10 C 0.947 18 1 H 0.986 -- 9 C 0.954 19 1 H 0.989 -- 9 C 0.947 20 1 H 0.993 -- 4 C 0.959 21 1 H 0.992 -- 4 C 0.942 22 1 H 0.989 -- 5 C 0.955 23 1 H 0.986 -- 5 C 0.956 24 6 C 3.989 -- 25 C 1.023 67 H 0.981 68 H 0.951 66 H 0.949 25 6 C 3.907 -- 26 O 1.775 24 C 1.023 27 C 1.022 26 8 O 2.028 -- 25 C 1.775 27 6 C 3.985 -- 37 C 1.400 28 C 1.363 25 C 1.022 28 6 C 3.951 -- 29 C 1.451 27 C 1.363 69 H 0.959 29 6 C 3.981 -- 28 C 1.451 30 C 1.395 70 H 0.962 30 6 C 3.857 -- 29 C 1.395 32 C 1.327 31 F 0.969 31 9 F 1.102 -- 30 C 0.969 32 6 C 3.980 -- 37 C 1.391 30 C 1.327 33 C 1.009 33 6 C 3.908 -- 34 O 1.617 35 N 1.164 32 C 1.009 34 8 O 1.912 -- 33 C 1.617 35 N 0.121 35 7 N 3.395 -- 36 C 1.306 33 C 1.164 2 Mo 0.541 34 O 0.121 1 N 0.113 36 6 C 3.814 -- 1 N 1.406 35 N 1.306 71 H 0.921 37 6 C 3.968 -- 27 C 1.400 32 C 1.391 72 H 0.880 38 6 C 3.991 -- 39 C 1.015 75 H 0.982 73 H 0.959 74 H 0.950 39 6 C 3.914 -- 40 O 1.800 41 C 1.021 38 C 1.015 40 8 O 2.035 -- 39 C 1.800 41 6 C 3.986 -- 51 C 1.396 42 C 1.372 39 C 1.021 42 6 C 3.975 -- 43 C 1.455 41 C 1.372 76 H 0.961 43 6 C 3.984 -- 42 C 1.455 44 C 1.393 77 H 0.962 44 6 C 3.881 -- 43 C 1.393 46 C 1.342 45 F 0.970 45 9 F 1.103 -- 44 C 0.970 46 6 C 3.982 -- 51 C 1.401 44 C 1.342 47 C 0.998 47 6 C 3.917 -- 48 O 1.630 49 N 1.195 46 C 0.998 48 8 O 1.922 -- 47 C 1.630 49 N 0.118 49 7 N 3.017 -- 50 C 1.448 47 C 1.195 48 O 0.118 50 6 C 3.913 -- 49 N 1.448 11 N 1.401 78 H 0.816 2 Mo 0.125 51 6 C 3.974 -- 46 C 1.401 41 C 1.396 79 H 0.960 52 6 C 3.990 -- 53 C 1.014 80 H 0.981 81 H 0.956 82 H 0.953 53 6 C 3.913 -- 54 O 1.807 55 C 1.017 52 C 1.014 54 8 O 2.041 -- 53 C 1.807 55 6 C 3.986 -- 65 C 1.394 56 C 1.377 53 C 1.017 56 6 C 3.978 -- 57 C 1.452 55 C 1.377 83 H 0.959 57 6 C 3.984 -- 56 C 1.452 58 C 1.394 84 H 0.963 58 6 C 3.874 -- 57 C 1.394 60 C 1.348 59 F 0.955 59 9 F 1.100 -- 58 C 0.955 60 6 C 3.983 -- 65 C 1.405 58 C 1.348 61 C 0.989 61 6 C 3.935 -- 62 O 1.623 63 N 1.228 60 C 0.989 62 8 O 1.933 -- 61 C 1.623 63 N 0.139 63 7 N 3.143 -- 64 C 1.425 61 C 1.228 62 O 0.139 3 N 0.131 2 Mo 0.113 64 6 C 3.930 -- 3 N 1.440 63 N 1.425 85 H 0.929 65 6 C 3.978 -- 60 C 1.405 55 C 1.394 86 H 0.961 66 1 H 0.991 -- 24 C 0.949 67 1 H 0.994 -- 24 C 0.981 68 1 H 0.991 -- 24 C 0.951 69 1 H 0.990 -- 28 C 0.959 70 1 H 0.991 -- 29 C 0.962 71 1 H 0.994 -- 36 C 0.921 72 1 H 0.985 -- 37 C 0.880 73 1 H 0.993 -- 38 C 0.959 74 1 H 0.992 -- 38 C 0.950 75 1 H 0.994 -- 38 C 0.982 76 1 H 0.992 -- 42 C 0.961 77 1 H 0.992 -- 43 C 0.962 78 1 H 0.990 -- 50 C 0.816 2 Mo 0.107 79 1 H 0.995 -- 51 C 0.960 80 1 H 0.994 -- 52 C 0.981 81 1 H 0.992 -- 52 C 0.956 82 1 H 0.992 -- 52 C 0.953 83 1 H 0.991 -- 56 C 0.959 84 1 H 0.992 -- 57 C 0.963 85 1 H 0.997 -- 64 C 0.929 86 1 H 0.995 -- 65 C 0.961 87 7 N 3.047 -- 2 Mo 0.991 88 H 0.935 89 H 0.927 88 1 H 0.970 -- 87 N 0.935 89 1 H 0.965 -- 87 N 0.927 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 7.506 4.884 1.272 full: 6.696 4.548 1.314 20.843 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -150.487 -50.225 60.767 148.014 65.922 89.720 q+dip: -141.976 -54.893 52.536 131.235 60.590 89.440 full: -140.658 -59.574 50.253 124.478 65.297 90.405 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 828.6694719 center of mass at/Å : -5.7195805 2.7894009 3.4802660 moments of inertia/u·Å² : 0.8598018E+04 0.1149256E+05 0.1716131E+05 rotational constants/cm⁻¹ : 0.1960642E-02 0.1466830E-02 0.9823044E-03 * 81 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9767375 2 42 Mo 3 7 N 2.0604673 (max) 3 7 N 4 6 C 1.4457150 4 6 C 5 6 C 1.5324495 5 6 C 6 7 N 1.4850272 6 7 N 7 6 C 1.4792119 1 7 N 8 6 C 1.4346595 7 6 C 8 6 C 1.5351962 6 7 N 9 6 C 1.4774222 9 6 C 10 6 C 1.5263710 2 42 Mo 11 7 N 1.9668434 10 6 C 11 7 N 1.4468228 8 6 C 12 1 H 1.0967698 8 6 C 13 1 H 1.0996046 7 6 C 14 1 H 1.0936278 7 6 C 15 1 H 1.0948924 10 6 C 16 1 H 1.0974264 10 6 C 17 1 H 1.0967190 9 6 C 18 1 H 1.0954940 9 6 C 19 1 H 1.0935712 4 6 C 20 1 H 1.0981276 4 6 C 21 1 H 1.0999274 5 6 C 22 1 H 1.0920999 5 6 C 23 1 H 1.0942304 25 6 C 26 8 O 1.2194219 27 6 C 28 6 C 1.3968880 28 6 C 29 6 C 1.3827508 29 6 C 30 6 C 1.3849181 30 6 C 32 6 C 1.3987343 33 6 C 34 8 O 1.2300373 33 6 C 35 7 N 1.3684254 1 7 N 36 6 C 1.3083540 35 7 N 36 6 C 1.3341421 27 6 C 37 6 C 1.3901284 32 6 C 37 6 C 1.3886700 39 6 C 40 8 O 1.2157668 41 6 C 42 6 C 1.3959060 42 6 C 43 6 C 1.3816004 43 6 C 44 6 C 1.3856405 44 6 C 46 6 C 1.3944329 47 6 C 48 8 O 1.2290239 47 6 C 49 7 N 1.3593523 11 7 N 50 6 C 1.3065130 49 7 N 50 6 C 1.3028920 41 6 C 51 6 C 1.3916906 46 6 C 51 6 C 1.3898495 53 6 C 54 8 O 1.2144707 55 6 C 56 6 C 1.3958350 56 6 C 57 6 C 1.3820758 57 6 C 58 6 C 1.3836622 58 6 C 60 6 C 1.3925911 61 6 C 62 8 O 1.2299850 61 6 C 63 7 N 1.3522191 3 7 N 64 6 C 1.3037221 63 7 N 64 6 C 1.3079702 55 6 C 65 6 C 1.3924061 60 6 C 65 6 C 1.3886517 24 6 C 66 1 H 1.0875824 24 6 C 67 1 H 1.0869965 24 6 C 68 1 H 1.0870011 28 6 C 69 1 H 1.0768058 29 6 C 70 1 H 1.0781539 36 6 C 71 1 H 1.0918301 37 6 C 72 1 H 1.0836430 38 6 C 73 1 H 1.0869178 38 6 C 74 1 H 1.0879021 38 6 C 75 1 H 1.0870875 42 6 C 76 1 H 1.0772097 43 6 C 77 1 H 1.0789445 50 6 C 78 1 H 1.1129928 51 6 C 79 1 H 1.0804768 52 6 C 80 1 H 1.0869879 52 6 C 81 1 H 1.0866369 52 6 C 82 1 H 1.0874904 56 6 C 83 1 H 1.0771154 57 6 C 84 1 H 1.0782929 64 6 C 85 1 H 1.1009100 65 6 C 86 1 H 1.0809816 2 42 Mo 87 7 N 2.0026549 87 7 N 88 1 H 1.0161999 87 7 N 89 1 H 1.0156309 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0895288 1.1129928 1.0768058 6 C 6 C 21 1.4100213 1.5351962 1.3816004 1 H 7 N 2 1.0159154 1.0161999 1.0156309 6 C 7 N 15 1.3808299 1.4850272 1.3028920 6 C 8 O 6 1.2231176 1.2300373 1.2144707 7 N 42 Mo 4 2.0016758 2.0604673 1.9668434 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -10.66 -7.05 6.36 10.75 11.45 20.14 eigval : 26.67 30.33 35.29 39.52 42.13 45.86 eigval : 50.71 57.14 60.57 67.44 83.83 88.18 eigval : 91.32 97.28 99.28 106.29 109.62 119.14 eigval : 124.47 130.04 133.29 138.19 147.70 156.80 eigval : 157.56 162.67 174.56 181.49 187.25 189.20 eigval : 196.98 201.54 209.64 211.52 219.00 224.58 eigval : 239.69 245.22 247.51 267.54 272.78 274.43 eigval : 277.48 286.77 290.43 302.32 304.76 313.49 eigval : 319.47 321.78 322.17 324.04 331.45 340.72 eigval : 350.21 357.51 372.38 375.47 390.80 403.99 eigval : 407.77 410.85 425.97 428.41 439.27 444.47 eigval : 454.01 456.36 472.73 474.45 475.85 478.53 eigval : 486.85 496.58 510.96 531.20 550.01 557.58 eigval : 558.19 560.92 562.00 566.12 574.76 576.94 eigval : 584.74 586.51 602.69 606.25 618.09 630.05 eigval : 641.38 645.01 662.36 663.51 669.69 685.14 eigval : 703.63 712.34 713.31 729.06 730.26 733.16 eigval : 776.98 788.38 810.28 820.01 825.84 827.44 eigval : 830.96 832.15 848.75 851.92 859.61 878.81 eigval : 881.73 901.18 901.59 902.58 904.91 906.74 eigval : 911.08 912.11 913.01 938.06 969.95 980.76 eigval : 981.23 984.48 984.90 989.57 991.41 992.06 eigval : 1030.27 1039.98 1047.62 1052.18 1067.93 1069.76 eigval : 1080.76 1089.77 1095.23 1099.76 1102.49 1105.03 eigval : 1112.43 1120.68 1125.79 1142.82 1147.32 1151.78 eigval : 1152.87 1159.28 1177.92 1180.93 1186.74 1191.31 eigval : 1195.34 1196.57 1200.38 1206.06 1217.82 1220.43 eigval : 1223.20 1224.37 1224.70 1225.92 1260.67 1261.70 eigval : 1265.27 1265.57 1280.65 1286.00 1297.88 1302.65 eigval : 1322.73 1329.69 1329.70 1330.70 1345.41 1348.77 eigval : 1353.66 1356.39 1359.83 1360.84 1380.08 1392.74 eigval : 1395.25 1399.48 1424.58 1429.73 1436.10 1441.85 eigval : 1441.99 1443.57 1446.47 1447.20 1449.37 1453.79 eigval : 1455.00 1455.91 1460.57 1461.43 1462.83 1473.88 eigval : 1521.29 1548.50 1550.06 1560.91 1566.06 1568.61 eigval : 1569.56 1572.34 1580.31 1586.57 1608.18 1625.80 eigval : 1628.11 1680.61 1694.00 1698.61 2694.12 2826.81 eigval : 2870.25 2880.64 2904.66 2907.34 2923.56 2930.14 eigval : 2934.99 2938.84 2946.37 2951.54 2958.88 2968.95 eigval : 2984.78 3018.71 3027.51 3029.52 3030.72 3033.62 eigval : 3037.34 3039.41 3054.74 3056.28 3056.59 3090.19 eigval : 3092.64 3102.83 3109.78 3112.26 3120.95 3122.42 eigval : 3125.67 3361.97 3378.15 reduced masses (amu) 1: 26.47 2: 16.64 3: 21.90 4: 14.64 5: 13.83 6: 20.91 7: 11.13 8: 14.78 9: 13.80 10: 12.85 11: 13.01 12: 14.05 13: 14.02 14: 16.07 15: 11.68 16: 13.23 17: 15.98 18: 14.31 19: 12.57 20: 16.61 21: 19.29 22: 18.19 23: 13.71 24: 21.91 25: 14.41 26: 13.90 27: 12.83 28: 14.99 29: 12.77 30: 16.17 31: 15.64 32: 12.89 33: 13.54 34: 13.28 35: 14.30 36: 9.79 37: 9.49 38: 16.19 39: 15.05 40: 36.52 41: 3.87 42: 17.76 43: 14.44 44: 12.00 45: 6.50 46: 13.92 47: 13.47 48: 12.42 49: 16.10 50: 18.32 51: 17.34 52: 21.61 53: 15.41 54: 11.30 55: 20.93 56: 13.03 57: 12.13 58: 12.37 59: 14.91 60: 13.89 61: 15.61 62: 13.56 63: 12.59 64: 13.20 65: 13.73 66: 14.16 67: 15.83 68: 6.91 69: 12.62 70: 16.37 71: 15.60 72: 12.16 73: 10.74 74: 10.50 75: 12.14 76: 12.65 77: 10.97 78: 16.09 79: 11.77 80: 11.68 81: 10.54 82: 12.13 83: 12.21 84: 10.44 85: 19.15 86: 17.06 87: 11.61 88: 12.80 89: 11.42 90: 12.31 91: 12.31 92: 11.08 93: 11.99 94: 10.03 95: 10.01 96: 10.45 97: 8.45 98: 8.74 99: 10.02 100: 6.99 101: 10.82 102: 11.83 103: 11.27 104: 11.35 105: 10.80 106: 10.86 107: 10.99 108: 11.92 109: 12.25 110: 11.79 111: 11.88 112: 12.02 113: 12.01 114: 12.45 115: 5.63 116: 6.19 117: 11.71 118: 11.56 119: 5.38 120: 4.91 121: 9.03 122: 4.65 123: 6.56 124: 5.66 125: 6.41 126: 8.15 127: 3.67 128: 3.29 129: 10.86 130: 3.37 131: 10.97 132: 3.73 133: 5.15 134: 4.15 135: 7.61 136: 8.75 137: 8.47 138: 6.96 139: 7.72 140: 6.10 141: 6.25 142: 6.69 143: 6.47 144: 6.51 145: 7.07 146: 6.72 147: 8.69 148: 8.35 149: 10.19 150: 9.18 151: 9.36 152: 7.54 153: 7.21 154: 7.44 155: 8.15 156: 6.64 157: 10.08 158: 7.22 159: 10.71 160: 2.98 161: 5.46 162: 5.28 163: 5.48 164: 4.84 165: 5.98 166: 5.50 167: 6.68 168: 6.22 169: 7.98 170: 6.74 171: 5.44 172: 9.62 173: 9.20 174: 6.22 175: 5.08 176: 5.81 177: 7.39 178: 6.24 179: 4.38 180: 11.44 181: 11.20 182: 11.09 183: 4.59 184: 4.49 185: 2.75 186: 4.11 187: 3.99 188: 11.80 189: 11.92 190: 11.78 191: 3.19 192: 3.29 193: 3.31 194: 3.32 195: 10.60 196: 4.90 197: 12.94 198: 10.93 199: 10.86 200: 10.86 201: 1.96 202: 12.91 203: 2.45 204: 2.19 205: 2.24 206: 2.38 207: 1.94 208: 1.69 209: 1.63 210: 1.67 211: 2.61 212: 9.23 213: 8.02 214: 3.38 215: 9.44 216: 1.93 217: 12.42 218: 11.78 219: 2.39 220: 11.82 221: 11.81 222: 11.72 223: 11.76 224: 11.74 225: 12.40 226: 12.97 227: 12.85 228: 13.06 229: 13.17 230: 13.26 231: 13.31 232: 13.33 233: 1.66 234: 1.70 235: 1.86 236: 1.83 237: 1.90 238: 1.57 239: 1.63 240: 1.75 241: 1.61 242: 1.66 243: 1.74 244: 1.76 245: 1.81 246: 1.74 247: 1.73 248: 1.83 249: 1.79 250: 1.78 251: 1.95 252: 1.45 253: 1.58 254: 1.61 255: 1.79 256: 1.76 257: 1.78 258: 1.82 259: 1.82 260: 1.82 261: 1.81 262: 1.81 263: 1.86 264: 1.87 265: 1.87 266: 1.59 267: 2.01 IR intensities (km·mol⁻¹) 1: 1.13 2: 0.47 3: 0.96 4: 0.03 5: 1.37 6: 0.09 7: 7.19 8: 1.86 9: 1.86 10: 0.22 11: 0.34 12: 0.70 13: 6.93 14: 1.88 15: 12.72 16: 3.08 17: 3.67 18: 6.73 19: 1.10 20: 5.50 21: 1.58 22: 0.77 23: 1.03 24: 17.11 25: 4.20 26: 2.95 27: 2.91 28: 0.66 29: 0.62 30: 4.09 31: 2.40 32: 1.30 33: 1.81 34: 5.17 35: 1.22 36: 4.88 37: 0.24 38: 1.30 39: 1.20 40: 9.99 41: 0.98 42: 0.26 43: 10.37 44: 3.53 45: 1.47 46: 1.20 47: 11.06 48: 4.97 49: 9.47 50: 14.99 51: 2.42 52: 4.38 53: 5.19 54: 8.76 55: 2.08 56: 4.49 57: 4.12 58: 16.91 59: 5.10 60: 3.02 61: 0.24 62: 0.64 63: 3.47 64: 2.31 65: 12.02 66: 1.51 67: 15.22 68: 48.45 69: 16.77 70: 53.51 71: 8.74 72: 1.85 73: 7.96 74: 9.07 75: 7.28 76: 10.06 77: 28.62 78: 6.68 79: 12.63 80: 4.07 81: 0.65 82: 43.31 83: 18.23 84: 6.43 85: 71.41 86: 40.94 87: 13.09 88: 13.82 89: 14.98 90:106.49 91: 72.96 92: 34.83 93: 33.03 94: 13.51 95: 32.15 96: 1.61 97:103.39 98: 33.66 99: 31.90 100: 15.40 101: 12.24 102: 55.67 103: 43.31 104: 11.87 105: 2.90 106: 1.95 107: 0.41 108: 1.14 109: 19.81 110: 41.42 111: 9.71 112: 16.48 113: 32.11 114: 16.72 115: 0.37 116: 31.39 117: 27.27 118: 25.27 119: 10.67 120: 94.11 121: 51.50 122: 13.01 123: 7.92 124: 6.58 125: 26.17 126: 14.83 127: 3.58 128: 4.64 129: 3.68 130: 3.57 131: 70.68 132: 0.30 133: 12.25 134: 0.98 135: 37.71 136: 92.54 137: 2.01 138: 12.16 139: 6.17 140: 19.29 141: 28.64 142: 31.37 143: 46.71 144: 26.99 145: 6.72 146: 15.01 147: 6.03 148: 11.03 149:105.38 150: 71.74 151: 66.50 152: 26.94 153: 42.96 154: 12.42 155:155.88 156: 42.48 157: 37.47 158: 12.20 159: 76.56 160: 12.70 161: 24.96 162: 8.65 163: 14.18 164: 19.46 165: 86.66 166: 62.12 167: 30.90 168:243.38 169:625.89 170: 83.01 171: 5.95 172: 21.48 173:232.59 174:148.31 175: 33.26 176: 69.83 177:289.89 178:107.67 179: 14.02 180:349.45 181:197.95 182: 78.69 183: 25.50 184: 25.43 185: 24.92 186: 1.10 187: 65.67 188: 0.65 189: 3.77 190: 12.40 191: 7.47 192: 76.82 193: 86.91 194:104.21 195: 52.30 196: 3.16 197:873.20 198: 22.71 199: 0.27 200: 6.29 201: 0.33 202:223.69 203: 26.28 204: 14.53 205: 18.12 206: 28.49 207: 40.06 208: 13.41 209: 13.07 210: 13.65 211: 13.73 212: 6.44 213: 7.16 214: 41.28 215: 35.55 216: 9.11 217:299.73 218: 67.47 219: 37.49 220:215.30 221: 17.03 222:265.53 223: 54.48 224:454.51 225:821.27 226:957.85 227:****** 228:424.48 229:975.47 230:175.67 231:465.58 232:512.80 233:297.41 234:157.80 235: 17.48 236: 9.52 237: 3.27 238: 57.85 239: 15.39 240: 4.68 241: 0.54 242: 4.10 243: 15.61 244: 6.59 245: 1.87 246: 6.88 247: 1.55 248: 4.13 249: 3.19 250: 2.76 251: 2.38 252: 0.36 253: 3.44 254: 3.09 255: 12.81 256: 16.33 257: 9.99 258: 1.04 259: 2.08 260: 5.28 261: 1.40 262: 4.82 263: 2.06 264: 4.41 265: 0.38 266: 72.11 267: 5.57 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 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 10.657164688029118 inverting freq 2 7.0487477309930835 ................................................... : SETUP : :.................................................: : # frequencies 261 : : # 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 10.66 -2.35079 ( 0.21%) -1.51444 ( 99.79%) -1.51616 2 7.05 -2.59567 ( 0.04%) -1.63688 ( 99.96%) -1.63726 3 6.36 -2.65698 ( 0.03%) -1.66753 ( 99.97%) -1.66779 4 10.75 -2.34572 ( 0.21%) -1.51191 ( 99.79%) -1.51369 5 11.45 -2.30829 ( 0.27%) -1.49319 ( 99.73%) -1.49542 6 20.14 -1.97396 ( 2.56%) -1.32596 ( 97.44%) -1.34257 7 26.67 -1.80774 ( 7.48%) -1.24277 ( 92.52%) -1.28505 8 30.33 -1.73149 ( 11.93%) -1.20459 ( 88.07%) -1.26745 9 35.29 -1.64210 ( 19.87%) -1.15980 ( 80.13%) -1.25565 10 39.52 -1.57514 ( 28.07%) -1.12623 ( 71.93%) -1.25224 11 42.13 -1.53733 ( 33.52%) -1.10726 ( 66.48%) -1.25141 12 45.86 -1.48724 ( 41.45%) -1.08212 ( 58.55%) -1.25004 13 50.71 -1.42804 ( 51.40%) -1.05239 ( 48.60%) -1.24548 14 57.14 -1.35767 ( 63.04%) -1.01701 ( 36.96%) -1.23175 15 60.57 -1.32339 ( 68.28%) -0.99975 ( 31.72%) -1.22074 16 67.44 -1.26023 ( 76.79%) -0.96792 ( 23.21%) -1.19239 17 83.83 -1.13274 ( 88.76%) -0.90347 ( 11.24%) -1.10698 18 88.18 -1.10317 ( 90.63%) -0.88847 ( 9.37%) -1.08306 19 91.32 -1.08273 ( 91.76%) -0.87809 ( 8.24%) -1.06586 20 97.28 -1.04595 ( 93.48%) -0.85938 ( 6.52%) -1.03378 21 99.28 -1.03413 ( 93.95%) -0.85336 ( 6.05%) -1.02320 22 106.29 -0.99452 ( 95.33%) -0.83315 ( 4.67%) -0.98699 23 109.62 -0.97665 ( 95.85%) -0.82401 ( 4.15%) -0.97031 24 119.14 -0.92853 ( 96.99%) -0.79933 ( 3.01%) -0.92464 25 124.47 -0.90332 ( 97.46%) -0.78636 ( 2.54%) -0.90035 26 130.04 -0.87820 ( 97.86%) -0.77340 ( 2.14%) -0.87595 27 133.29 -0.86403 ( 98.06%) -0.76608 ( 1.94%) -0.86213 28 138.19 -0.84340 ( 98.31%) -0.75539 ( 1.69%) -0.84192 29 147.70 -0.80551 ( 98.70%) -0.73568 ( 1.30%) -0.80460 30 156.80 -0.77163 ( 98.98%) -0.71796 ( 1.02%) -0.77108 31 157.56 -0.76888 ( 99.00%) -0.71652 ( 1.00%) -0.76836 32 162.67 -0.75090 ( 99.12%) -0.70708 ( 0.88%) -0.75052 33 174.56 -0.71132 ( 99.33%) -0.68617 ( 0.67%) -0.71115 34 181.49 -0.68964 ( 99.43%) -0.67464 ( 0.57%) -0.68955 35 187.25 -0.67229 ( 99.49%) -0.66538 ( 0.51%) -0.67226 36 189.20 -0.66655 ( 99.51%) -0.66231 ( 0.49%) -0.66653 37 196.98 -0.64435 ( 99.59%) -0.65038 ( 0.41%) -0.64437 38 201.54 -0.63177 ( 99.62%) -0.64360 ( 0.38%) -0.63182 39 209.64 -0.61025 ( 99.68%) -0.63192 ( 0.32%) -0.61032 40 211.52 -0.60539 ( 99.69%) -0.62928 ( 0.31%) -0.60547 41 219.00 -0.58656 ( 99.73%) -0.61898 ( 0.27%) -0.58665 42 224.58 -0.57300 ( 99.75%) -0.61153 ( 0.25%) -0.57310 43 239.69 -0.53821 ( 99.81%) -0.59224 ( 0.19%) -0.53831 44 245.22 -0.52613 ( 99.83%) -0.58548 ( 0.17%) -0.52623 45 247.51 -0.52124 ( 99.83%) -0.58273 ( 0.17%) -0.52135 46 267.54 -0.48062 ( 99.88%) -0.55967 ( 0.12%) -0.48072 47 272.78 -0.47064 ( 99.89%) -0.55393 ( 0.11%) -0.47073 48 274.43 -0.46754 ( 99.89%) -0.55214 ( 0.11%) -0.46763 49 277.48 -0.46189 ( 99.89%) -0.54888 ( 0.11%) -0.46198 50 286.77 -0.44512 ( 99.91%) -0.53911 ( 0.09%) -0.44521 51 290.43 -0.43871 ( 99.91%) -0.53536 ( 0.09%) -0.43879 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.216E+28 32083.142 183.537 206.296 ROT 0.995E+08 888.752 2.981 39.577 INT 0.215E+36 32971.895 186.518 245.874 TR 0.231E+29 1481.254 4.968 46.000 TOT 34453.1488 191.4860 291.8741 1221.2010 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.549046E-01 0.704570E+00 0.138679E+00 0.565892E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -158.638453775028 Eh :: ::.................................................:: :: total energy -159.204345326622 Eh :: :: zero point energy 0.649665745608 Eh :: :: G(RRHO) w/o ZPVE -0.083774194014 Eh :: :: G(RRHO) contrib. 0.565891551593 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 -159.204345326622 Eh | | TOTAL ENTHALPY -158.499774993635 Eh | | TOTAL FREE ENERGY -158.638453775028 Eh | | GRADIENT NORM 0.000570871796 Eh/α | | HOMO-LUMO GAP 0.518449760296 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:30:02.964 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 29.404 sec * cpu-time: 0 d, 0 h, 5 min, 44.511 sec * ratio c/w: 11.716 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.318 sec * cpu-time: 0 d, 0 h, 0 min, 3.783 sec * ratio c/w: 11.908 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.864 sec * cpu-time: 0 d, 0 h, 1 min, 46.267 sec * ratio c/w: 11.988 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 19.970 sec * cpu-time: 0 d, 0 h, 3 min, 51.878 sec * ratio c/w: 11.611 speedup