----------------------------------------------------------- | ===================== | | 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 09:43:59.679 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 1111111111111111111111111111111111111111111111111111111 # atoms in fragment 1/2: 126 1 fragment masses (1/2) : 858.00 1.01 CMA distance (Bohr) : 9.297 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 298 : : # atomic orbitals 297 : : # shells 183 : : # electrons 315 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : 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 -175.2751990 -0.175275E+03 0.332E-05 2.10 0.0 T 2 -175.2751990 0.340208E-10 0.947E-05 2.10 93.7 T 3 -175.2751990 -0.398188E-10 0.117E-05 2.10 756.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7477061 -20.3461 ... ... ... ... 152 2.0000 -0.4083006 -11.1104 153 2.0000 -0.4073338 -11.0841 154 2.0000 -0.3729979 -10.1498 155 2.0000 -0.3630925 -9.8802 156 2.0000 -0.3509720 -9.5504 157 1.9171 -0.3138915 -8.5414 158 1.0829 -0.3093245 -8.4171 (HOMO) 159 -0.2322139 -6.3189 (LUMO) 160 -0.2273649 -6.1869 161 -0.2189498 -5.9579 162 -0.2180772 -5.9342 163 -0.2176034 -5.9213 ... ... ... 297 1.8321774 49.8561 ------------------------------------------------------------- HL-Gap 0.0771107 Eh 2.0983 eV Fermi-level -0.2911886 Eh -7.9236 eV SCC (total) 0 d, 0 h, 0 min, 0.125 sec SCC setup ... 0 min, 0.004 sec ( 2.927%) Dispersion ... 0 min, 0.003 sec ( 2.022%) classical contributions ... 0 min, 0.000 sec ( 0.251%) integral evaluation ... 0 min, 0.012 sec ( 9.487%) iterations ... 0 min, 0.036 sec ( 28.451%) molecular gradient ... 0 min, 0.070 sec ( 55.898%) printout ... 0 min, 0.001 sec ( 0.947%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -173.359886767384 Eh :: :: total w/o Gsasa/hb -173.314400069876 Eh :: :: gradient norm 0.107266020785 Eh/a0 :: :: HOMO-LUMO gap 2.098287911534 eV :: ::.................................................:: :: SCC energy -175.275199045748 Eh :: :: -> isotropic ES 0.289593363524 Eh :: :: -> anisotropic ES 0.024748265168 Eh :: :: -> anisotropic XC 0.080527992337 Eh :: :: -> dispersion -0.162172568942 Eh :: :: -> Gsolv -0.090560418996 Eh :: :: -> Gelec -0.045073721488 Eh :: :: -> Gsasa -0.050010577380 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.905922159291 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 381 : : ANC micro-cycles 20 : : degrees of freedom 375 : :.................................................: : 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 1.0072408469620542E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010080 0.010091 0.010106 0.010151 0.010172 0.010270 0.010380 0.010476 0.010489 0.010643 0.010729 Highest eigenvalues 2.045727 2.053383 2.274224 2.413807 2.420313 2.424767 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -175.2751990 -0.175275E+03 0.128E-05 2.10 0.0 T 2 -175.2751990 0.170530E-11 0.238E-05 2.10 372.3 T 3 -175.2751990 -0.162004E-11 0.333E-06 2.10 2664.4 T SCC iter. ... 0 min, 0.034 sec gradient ... 0 min, 0.069 sec * total energy : -173.3598868 Eh change 0.6252776E-12 Eh gradient norm : 0.1072660 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4075573 α lambda -0.2589886E-01 maximum displ.: 0.1086776 α in ANC's #149, #86, #85, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -175.3752125 -0.175375E+03 0.322E-01 2.27 0.0 T 2 -175.3693334 0.587912E-02 0.608E-01 2.29 1.0 T 3 -175.3779745 -0.864115E-02 0.150E-01 2.27 1.0 T 4 -175.3780227 -0.481463E-04 0.977E-02 2.27 1.0 T 5 -175.3780614 -0.387021E-04 0.652E-02 2.28 1.0 T 6 -175.3780862 -0.248429E-04 0.364E-02 2.28 1.0 T 7 -175.3780988 -0.126043E-04 0.762E-03 2.28 1.2 T 8 -175.3780993 -0.518970E-06 0.622E-03 2.28 1.4 T 9 -175.3780994 -0.650265E-07 0.240E-03 2.28 3.7 T 10 -175.3780995 -0.131466E-06 0.110E-03 2.28 8.1 T 11 -175.3780996 -0.437939E-07 0.747E-04 2.28 11.9 T 12 -175.3780996 -0.525711E-08 0.253E-04 2.28 35.1 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.069 sec * total energy : -173.3780824 Eh change -0.1819561E-01 Eh gradient norm : 0.0436330 Eh/α predicted -0.1510411E-01 ( -16.99%) displ. norm : 0.4628318 α lambda -0.9550655E-02 maximum displ.: 0.1202889 α in ANC's #86, #46, #34, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -175.4286476 -0.175429E+03 0.354E-01 2.37 0.0 T 2 -175.4207046 0.794301E-02 0.781E-01 2.33 1.0 T 3 -175.4319463 -0.112417E-01 0.150E-01 2.35 1.0 T 4 -175.4322421 -0.295806E-03 0.808E-02 2.35 1.0 T 5 -175.4322507 -0.859714E-05 0.721E-02 2.36 1.0 T 6 -175.4322860 -0.352636E-04 0.253E-02 2.36 1.0 T 7 -175.4322971 -0.111421E-04 0.871E-03 2.36 1.0 T 8 -175.4322982 -0.106311E-05 0.484E-03 2.36 1.8 T 9 -175.4322983 -0.157914E-06 0.185E-03 2.36 4.8 T 10 -175.4322985 -0.105249E-06 0.973E-04 2.36 9.1 T 11 -175.4322985 -0.310241E-07 0.769E-04 2.36 11.5 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.070 sec * total energy : -173.3830059 Eh change -0.4923545E-02 Eh gradient norm : 0.0322630 Eh/α predicted -0.5798270E-02 ( 17.77%) displ. norm : 0.5389618 α lambda -0.6173653E-02 maximum displ.: 0.1734033 α in ANC's #34, #44, #13, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -175.4471744 -0.175447E+03 0.527E-01 2.34 0.0 T 2 -175.4403622 0.681219E-02 0.147E+00 2.32 1.0 T 3 -175.4485202 -0.815793E-02 0.142E-01 2.34 1.0 T 4 -175.4485563 -0.361702E-04 0.133E-01 2.34 1.0 T 5 -175.4486234 -0.670340E-04 0.363E-02 2.34 1.0 T 6 -175.4486415 -0.181083E-04 0.150E-02 2.34 1.0 T 7 -175.4486422 -0.695559E-06 0.935E-03 2.34 1.0 T 8 -175.4486431 -0.942512E-06 0.396E-03 2.34 2.2 T 9 -175.4486431 -0.370500E-07 0.344E-03 2.34 2.6 T 10 -175.4486432 -0.310102E-07 0.178E-03 2.34 5.0 T 11 -175.4486433 -0.773756E-07 0.732E-04 2.34 12.1 T 12 -175.4486433 -0.354558E-08 0.573E-04 2.34 15.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.069 sec * total energy : -173.3814618 Eh change 0.1544121E-02 Eh gradient norm : 0.0447429 Eh/α predicted -0.3983494E-02 (-357.98%) displ. norm : 0.3040290 α lambda -0.8602598E-02 maximum displ.: 0.1556498 α in ANC's #46, #50, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -175.4371886 -0.175437E+03 0.412E-01 2.36 0.0 T 2 -175.4325697 0.461889E-02 0.109E+00 2.34 1.0 T 3 -175.4380953 -0.552557E-02 0.130E-01 2.36 1.0 T 4 -175.4381740 -0.786972E-04 0.893E-02 2.36 1.0 T 5 -175.4382061 -0.321286E-04 0.369E-02 2.36 1.0 T 6 -175.4382210 -0.149066E-04 0.131E-02 2.36 1.0 T 7 -175.4382229 -0.187681E-05 0.502E-03 2.36 1.8 T 8 -175.4382227 0.210159E-06 0.376E-03 2.36 2.4 T 9 -175.4382232 -0.528335E-06 0.224E-03 2.36 4.0 T 10 -175.4382233 -0.975746E-07 0.865E-04 2.36 10.3 T 11 -175.4382233 -0.910308E-08 0.580E-04 2.36 15.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.070 sec * total energy : -173.3867084 Eh change -0.5246546E-02 Eh gradient norm : 0.0210508 Eh/α predicted -0.4698885E-02 ( -10.44%) displ. norm : 0.4379990 α lambda -0.2620595E-02 maximum displ.: 0.1349180 α in ANC's #13, #11, #6, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -175.4318493 -0.175432E+03 0.154E-01 2.29 0.0 T 2 -175.4294847 0.236457E-02 0.379E-01 2.27 1.0 T 3 -175.4325809 -0.309616E-02 0.545E-02 2.28 1.0 T 4 -175.4324631 0.117762E-03 0.609E-02 2.28 1.0 T 5 -175.4327173 -0.254188E-03 0.357E-02 2.28 1.0 T 6 -175.4327273 -0.100138E-04 0.136E-02 2.28 1.0 T 7 -175.4327294 -0.211695E-05 0.491E-03 2.28 1.8 T 8 -175.4327294 0.556352E-07 0.506E-03 2.28 1.8 T 9 -175.4327296 -0.242014E-06 0.154E-03 2.28 5.8 T 10 -175.4327296 -0.498377E-07 0.922E-04 2.28 9.6 T 11 -175.4327297 -0.155522E-07 0.882E-04 2.28 10.1 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.069 sec * total energy : -173.3884852 Eh change -0.1776877E-02 Eh gradient norm : 0.0173103 Eh/α predicted -0.1561671E-02 ( -12.11%) displ. norm : 0.5514070 α lambda -0.2208481E-02 maximum displ.: 0.2796706 α in ANC's #13, #6, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -175.4302196 -0.175430E+03 0.109E-01 2.26 0.0 T 2 -175.4299514 0.268193E-03 0.199E-01 2.26 1.0 T 3 -175.4303638 -0.412334E-03 0.533E-02 2.27 1.0 T 4 -175.4303332 0.305742E-04 0.753E-02 2.27 1.0 T 5 -175.4303688 -0.356193E-04 0.188E-02 2.26 1.0 T 6 -175.4303751 -0.631993E-05 0.144E-02 2.26 1.0 T 7 -175.4303765 -0.133495E-05 0.357E-03 2.26 2.5 T 8 -175.4303765 -0.462360E-07 0.260E-03 2.26 3.4 T 9 -175.4303766 -0.128649E-06 0.179E-03 2.26 5.0 T 10 -175.4303767 -0.316201E-07 0.882E-04 2.26 10.1 T 11 -175.4303767 -0.117822E-07 0.470E-04 2.26 18.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.070 sec * total energy : -173.3900750 Eh change -0.1589795E-02 Eh gradient norm : 0.0138638 Eh/α predicted -0.1439987E-02 ( -9.42%) displ. norm : 0.5405908 α lambda -0.1706663E-02 maximum displ.: 0.2943290 α in ANC's #13, #6, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -175.4305165 -0.175431E+03 0.936E-02 2.26 0.0 T 2 -175.4304369 0.795736E-04 0.179E-01 2.26 1.0 T 3 -175.4306237 -0.186777E-03 0.373E-02 2.26 1.0 T 4 -175.4306104 0.133381E-04 0.720E-02 2.26 1.0 T 5 -175.4306254 -0.150800E-04 0.190E-02 2.26 1.0 T 6 -175.4306317 -0.627198E-05 0.126E-02 2.26 1.0 T 7 -175.4306326 -0.863246E-06 0.435E-03 2.26 2.0 T 8 -175.4306328 -0.195294E-06 0.222E-03 2.26 4.0 T 9 -175.4306328 -0.532034E-07 0.139E-03 2.26 6.4 T 10 -175.4306328 -0.827808E-08 0.927E-04 2.26 9.6 T 11 -175.4306329 -0.228816E-07 0.357E-04 2.26 24.8 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.069 sec * total energy : -173.3912986 Eh change -0.1223626E-02 Eh gradient norm : 0.0092413 Eh/α predicted -0.1102713E-02 ( -9.88%) displ. norm : 0.4942374 α lambda -0.1288294E-02 maximum displ.: 0.2987562 α in ANC's #13, #6, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -175.4346247 -0.175435E+03 0.672E-02 2.29 0.0 T 2 -175.4346212 0.348100E-05 0.107E-01 2.29 1.0 T 3 -175.4346949 -0.736274E-04 0.266E-02 2.29 1.0 T 4 -175.4346904 0.448946E-05 0.252E-02 2.29 1.0 T 5 -175.4346952 -0.484616E-05 0.217E-02 2.29 1.0 T 6 -175.4346984 -0.318355E-05 0.653E-03 2.29 1.4 T 7 -175.4346987 -0.319898E-06 0.268E-03 2.29 3.3 T 8 -175.4346987 -0.138468E-07 0.113E-03 2.29 7.9 T 9 -175.4346988 -0.138650E-07 0.842E-04 2.29 10.5 T 10 -175.4346988 -0.102554E-07 0.318E-04 2.29 27.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.069 sec * total energy : -173.3921607 Eh change -0.8620596E-03 Eh gradient norm : 0.0130130 Eh/α predicted -0.8014931E-03 ( -7.03%) displ. norm : 0.5451938 α lambda -0.1088683E-02 maximum displ.: 0.3049753 α in ANC's #13, #6, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -175.4356200 -0.175436E+03 0.658E-02 2.28 0.0 T 2 -175.4354877 0.132366E-03 0.818E-02 2.27 1.0 T 3 -175.4356798 -0.192135E-03 0.351E-02 2.28 1.0 T 4 -175.4356733 0.645122E-05 0.475E-02 2.28 1.0 T 5 -175.4356902 -0.168640E-04 0.105E-02 2.28 1.0 T 6 -175.4356921 -0.194411E-05 0.737E-03 2.28 1.2 T 7 -175.4356924 -0.288838E-06 0.266E-03 2.28 3.3 T 8 -175.4356924 0.273758E-09 0.209E-03 2.28 4.3 T 9 -175.4356925 -0.770306E-07 0.886E-04 2.28 10.0 T 10 -175.4356925 -0.125766E-07 0.420E-04 2.28 21.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.069 sec * total energy : -173.3929648 Eh change -0.8041142E-03 Eh gradient norm : 0.0097882 Eh/α predicted -0.7061405E-03 ( -12.18%) displ. norm : 0.5505858 α lambda -0.1053568E-02 maximum displ.: 0.3247019 α in ANC's #13, #6, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -175.4395392 -0.175440E+03 0.673E-02 2.27 0.0 T 2 -175.4395241 0.151426E-04 0.108E-01 2.27 1.0 T 3 -175.4395674 -0.433208E-04 0.266E-02 2.27 1.0 T 4 -175.4395617 0.565677E-05 0.395E-02 2.27 1.0 T 5 -175.4395677 -0.600809E-05 0.115E-02 2.27 1.0 T 6 -175.4395688 -0.107542E-05 0.248E-03 2.27 3.6 T 7 -175.4395689 -0.995883E-07 0.164E-03 2.27 5.4 T 8 -175.4395689 -0.126719E-07 0.956E-04 2.27 9.3 T 9 -175.4395689 -0.739971E-08 0.410E-04 2.27 21.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.069 sec * total energy : -173.3937692 Eh change -0.8043951E-03 Eh gradient norm : 0.0109469 Eh/α predicted -0.6864784E-03 ( -14.66%) displ. norm : 0.6094782 α lambda -0.1077818E-02 maximum displ.: 0.3564352 α in ANC's #13, #6, #19, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -175.4357974 -0.175436E+03 0.862E-02 2.27 0.0 T 2 -175.4357846 0.127553E-04 0.132E-01 2.26 1.0 T 3 -175.4358524 -0.677507E-04 0.351E-02 2.27 1.0 T 4 -175.4358379 0.144601E-04 0.629E-02 2.27 1.0 T 5 -175.4358550 -0.170545E-04 0.670E-03 2.27 1.3 T 6 -175.4358566 -0.161100E-05 0.402E-03 2.27 2.2 T 7 -175.4358567 -0.110310E-06 0.340E-03 2.27 2.6 T 8 -175.4358568 -0.760797E-07 0.812E-04 2.27 10.9 T 9 -175.4358568 -0.427713E-08 0.727E-04 2.27 12.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.069 sec * total energy : -173.3945035 Eh change -0.7342798E-03 Eh gradient norm : 0.0116097 Eh/α predicted -0.7391019E-03 ( 0.66%) displ. norm : 0.5306571 α lambda -0.8087241E-03 maximum displ.: 0.3021565 α in ANC's #13, #6, #4, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -175.4371317 -0.175437E+03 0.698E-02 2.26 0.0 T 2 -175.4370844 0.472477E-04 0.120E-01 2.25 1.0 T 3 -175.4371619 -0.774504E-04 0.318E-02 2.25 1.0 T 4 -175.4371582 0.370796E-05 0.423E-02 2.25 1.0 T 5 -175.4371644 -0.625171E-05 0.779E-03 2.25 1.1 T 6 -175.4371654 -0.102399E-05 0.674E-03 2.25 1.3 T 7 -175.4371657 -0.299568E-06 0.177E-03 2.25 5.0 T 8 -175.4371658 -0.283093E-07 0.762E-04 2.25 11.6 T 9 -175.4371658 -0.167873E-08 0.566E-04 2.25 15.7 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.070 sec * total energy : -173.3950868 Eh change -0.5832833E-03 Eh gradient norm : 0.0077976 Eh/α predicted -0.5182353E-03 ( -11.15%) displ. norm : 0.5652855 α lambda -0.6735648E-03 maximum displ.: 0.3249548 α in ANC's #13, #6, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -175.4366397 -0.175437E+03 0.593E-02 2.26 0.0 T 2 -175.4365983 0.413642E-04 0.847E-02 2.25 1.0 T 3 -175.4366736 -0.753157E-04 0.286E-02 2.26 1.0 T 4 -175.4366652 0.843512E-05 0.461E-02 2.26 1.0 T 5 -175.4366757 -0.104808E-04 0.754E-03 2.26 1.2 T 6 -175.4366776 -0.189652E-05 0.638E-03 2.26 1.4 T 7 -175.4366778 -0.250076E-06 0.153E-03 2.26 5.8 T 8 -175.4366778 -0.139533E-07 0.108E-03 2.26 8.2 T 9 -175.4366778 -0.967538E-08 0.718E-04 2.26 12.4 T 10 -175.4366778 -0.596523E-08 0.353E-04 2.26 25.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.070 sec * total energy : -173.3956184 Eh change -0.5316087E-03 Eh gradient norm : 0.0079128 Eh/α predicted -0.4444010E-03 ( -16.40%) displ. norm : 0.5950491 α lambda -0.6906581E-03 maximum displ.: 0.3221408 α in ANC's #13, #6, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -175.4392197 -0.175439E+03 0.670E-02 2.25 0.0 T 2 -175.4391959 0.238121E-04 0.115E-01 2.25 1.0 T 3 -175.4392464 -0.505153E-04 0.305E-02 2.25 1.0 T 4 -175.4392402 0.620386E-05 0.467E-02 2.25 1.0 T 5 -175.4392482 -0.796190E-05 0.594E-03 2.25 1.5 T 6 -175.4392499 -0.167403E-05 0.252E-03 2.25 3.5 T 7 -175.4392499 -0.678515E-07 0.201E-03 2.25 4.4 T 8 -175.4392500 -0.187150E-07 0.951E-04 2.25 9.3 T 9 -175.4392500 -0.139327E-07 0.287E-04 2.25 30.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.069 sec * total energy : -173.3961377 Eh change -0.5193222E-03 Eh gradient norm : 0.0069678 Eh/α predicted -0.4676053E-03 ( -9.96%) displ. norm : 0.5871048 α lambda -0.5524443E-03 maximum displ.: 0.3123101 α in ANC's #13, #6, #2, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -175.4419102 -0.175442E+03 0.540E-02 2.25 0.0 T 2 -175.4419066 0.366385E-05 0.709E-02 2.25 1.0 T 3 -175.4419294 -0.228177E-04 0.272E-02 2.25 1.0 T 4 -175.4419222 0.714385E-05 0.408E-02 2.25 1.0 T 5 -175.4419306 -0.839567E-05 0.511E-03 2.25 1.7 T 6 -175.4419317 -0.109661E-05 0.277E-03 2.25 3.2 T 7 -175.4419318 -0.782748E-07 0.190E-03 2.25 4.7 T 8 -175.4419318 -0.214755E-07 0.739E-04 2.25 12.0 T 9 -175.4419318 -0.758973E-08 0.347E-04 2.25 25.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.070 sec * total energy : -173.3965552 Eh change -0.4175299E-03 Eh gradient norm : 0.0083203 Eh/α predicted -0.3714374E-03 ( -11.04%) displ. norm : 0.5933669 α lambda -0.4463819E-03 maximum displ.: 0.3194701 α in ANC's #13, #6, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -175.4407478 -0.175441E+03 0.543E-02 2.25 0.0 T 2 -175.4407177 0.300770E-04 0.699E-02 2.24 1.0 T 3 -175.4407681 -0.503852E-04 0.259E-02 2.25 1.0 T 4 -175.4407616 0.651605E-05 0.385E-02 2.24 1.0 T 5 -175.4407707 -0.908962E-05 0.621E-03 2.24 1.4 T 6 -175.4407710 -0.361221E-06 0.548E-03 2.24 1.6 T 7 -175.4407712 -0.156057E-06 0.124E-03 2.24 7.1 T 8 -175.4407712 -0.144999E-07 0.590E-04 2.24 15.0 T 9 -175.4407712 -0.669951E-08 0.380E-04 2.24 23.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.069 sec * total energy : -173.3969133 Eh change -0.3580937E-03 Eh gradient norm : 0.0064467 Eh/α predicted -0.3017753E-03 ( -15.73%) displ. norm : 0.5694546 α lambda -0.4601304E-03 maximum displ.: 0.2612146 α in ANC's #13, #2, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -175.4468124 -0.175447E+03 0.516E-02 2.24 0.0 T 2 -175.4467760 0.363706E-04 0.697E-02 2.24 1.0 T 3 -175.4468311 -0.551453E-04 0.265E-02 2.24 1.0 T 4 -175.4468255 0.564170E-05 0.372E-02 2.24 1.0 T 5 -175.4468336 -0.804854E-05 0.684E-03 2.24 1.3 T 6 -175.4468342 -0.684548E-06 0.394E-03 2.24 2.3 T 7 -175.4468343 -0.719292E-07 0.113E-03 2.24 7.9 T 8 -175.4468343 -0.244511E-07 0.687E-04 2.24 12.9 T 9 -175.4468343 -0.489672E-08 0.468E-04 2.24 19.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.069 sec * total energy : -173.3972551 Eh change -0.3417788E-03 Eh gradient norm : 0.0061689 Eh/α predicted -0.3046742E-03 ( -10.86%) displ. norm : 0.6325752 α lambda -0.4104121E-03 maximum displ.: 0.3337959 α in ANC's #13, #4, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -175.4408578 -0.175441E+03 0.644E-02 2.23 0.0 T 2 -175.4407816 0.761866E-04 0.977E-02 2.22 1.0 T 3 -175.4408920 -0.110400E-03 0.324E-02 2.23 1.0 T 4 -175.4408846 0.740999E-05 0.434E-02 2.23 1.0 T 5 -175.4408954 -0.107914E-04 0.910E-03 2.23 1.0 T 6 -175.4408962 -0.837400E-06 0.522E-03 2.23 1.7 T 7 -175.4408963 -0.115917E-06 0.163E-03 2.23 5.4 T 8 -175.4408964 -0.525743E-07 0.714E-04 2.23 12.4 T 9 -175.4408964 -0.718012E-08 0.532E-04 2.23 16.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.069 sec * total energy : -173.3975640 Eh change -0.3089225E-03 Eh gradient norm : 0.0056912 Eh/α predicted -0.2873225E-03 ( -6.99%) displ. norm : 0.5352279 α lambda -0.3552105E-03 maximum displ.: 0.2415674 α in ANC's #4, #13, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -175.4420673 -0.175442E+03 0.529E-02 2.23 0.0 T 2 -175.4419799 0.874723E-04 0.906E-02 2.22 1.0 T 3 -175.4420985 -0.118687E-03 0.273E-02 2.22 1.0 T 4 -175.4420894 0.911486E-05 0.279E-02 2.22 1.0 T 5 -175.4420991 -0.971040E-05 0.102E-02 2.22 1.0 T 6 -175.4421014 -0.220754E-05 0.291E-03 2.22 3.0 T 7 -175.4421014 -0.539637E-07 0.137E-03 2.22 6.5 T 8 -175.4421015 -0.787814E-07 0.709E-04 2.22 12.5 T 9 -175.4421015 -0.540632E-08 0.520E-04 2.22 17.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.069 sec * total energy : -173.3978549 Eh change -0.2908792E-03 Eh gradient norm : 0.0061572 Eh/α predicted -0.2284855E-03 ( -21.45%) displ. norm : 0.5755522 α lambda -0.3725461E-03 maximum displ.: 0.2712251 α in ANC's #4, #2, #13, ... * RMSD in coord.: 0.7349651 α energy gain -0.3796815E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0063272955093601E-002 Lowest eigenvalues of input Hessian 0.010000 0.010062 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010079 0.010111 0.010174 0.010287 0.010303 0.010404 0.010459 0.010515 0.010717 0.010755 Highest eigenvalues 2.166889 2.178465 2.359288 2.522881 2.526828 2.532810 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -175.4426205 -0.175443E+03 0.602E-02 2.22 0.0 T 2 -175.4425328 0.876984E-04 0.119E-01 2.21 1.0 T 3 -175.4426481 -0.115242E-03 0.272E-02 2.22 1.0 T 4 -175.4426406 0.744362E-05 0.285E-02 2.22 1.0 T 5 -175.4426492 -0.858666E-05 0.861E-03 2.22 1.0 T 6 -175.4426509 -0.171169E-05 0.388E-03 2.22 2.3 T 7 -175.4426510 -0.665194E-07 0.128E-03 2.22 6.9 T 8 -175.4426511 -0.500420E-07 0.663E-04 2.22 13.4 T 9 -175.4426511 -0.308489E-08 0.545E-04 2.22 16.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.070 sec * total energy : -173.3981701 Eh change -0.3151918E-03 Eh gradient norm : 0.0059885 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0856111 α lambda -0.1138433E-03 maximum displ.: 0.0381088 α in ANC's #2, #13, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -175.4436567 -0.175444E+03 0.154E-02 2.22 0.0 T 2 -175.4436479 0.884640E-05 0.264E-02 2.22 1.0 T 3 -175.4436619 -0.140590E-04 0.703E-03 2.22 1.3 T 4 -175.4436614 0.501627E-06 0.791E-03 2.22 1.1 T 5 -175.4436621 -0.656076E-06 0.416E-03 2.22 2.1 T 6 -175.4436622 -0.105289E-06 0.179E-03 2.22 5.0 T 7 -175.4436622 -0.293421E-07 0.468E-04 2.22 19.0 T 8 -175.4436622 -0.597879E-09 0.374E-04 2.22 23.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -173.3982825 Eh change -0.1123948E-03 Eh gradient norm : 0.0033261 Eh/α predicted -0.7012727E-04 ( -37.61%) displ. norm : 0.3581371 α lambda -0.4512880E-03 maximum displ.: 0.1606174 α in ANC's #2, #3, #13, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -175.4456004 -0.175446E+03 0.869E-02 2.19 0.0 T 2 -175.4454140 0.186448E-03 0.200E-01 2.19 1.0 T 3 -175.4456651 -0.251182E-03 0.270E-02 2.19 1.0 T 4 -175.4456443 0.208095E-04 0.392E-02 2.19 1.0 T 5 -175.4456685 -0.241605E-04 0.874E-03 2.19 1.0 T 6 -175.4456707 -0.221406E-05 0.609E-03 2.19 1.5 T 7 -175.4456708 -0.144991E-06 0.205E-03 2.19 4.3 T 8 -175.4456709 -0.402854E-07 0.136E-03 2.19 6.5 T 9 -175.4456710 -0.805961E-07 0.677E-04 2.19 13.1 T 10 -175.4456710 -0.438953E-08 0.269E-04 2.19 33.0 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.070 sec * total energy : -173.3983528 Eh change -0.7028882E-04 Eh gradient norm : 0.0117352 Eh/α predicted -0.2545868E-03 ( 262.20%) displ. norm : 0.1321284 α lambda -0.3889303E-03 maximum displ.: 0.0634649 α in ANC's #2, #13, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -175.4450620 -0.175445E+03 0.465E-02 2.20 0.0 T 2 -175.4450265 0.355142E-04 0.101E-01 2.20 1.0 T 3 -175.4450745 -0.480835E-04 0.148E-02 2.20 1.0 T 4 -175.4450726 0.198228E-05 0.213E-02 2.20 1.0 T 5 -175.4450759 -0.337163E-05 0.198E-03 2.20 4.5 T 6 -175.4450760 -0.693809E-07 0.179E-03 2.20 4.9 T 7 -175.4450760 -0.166739E-07 0.768E-04 2.20 11.6 T 8 -175.4450760 -0.537838E-08 0.299E-04 2.20 29.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -173.3985774 Eh change -0.2245741E-03 Eh gradient norm : 0.0068640 Eh/α predicted -0.1978694E-03 ( -11.89%) displ. norm : 0.1372215 α lambda -0.1398176E-03 maximum displ.: 0.0761937 α in ANC's #2, #3, #13, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -175.4446204 -0.175445E+03 0.145E-02 2.20 0.0 T 2 -175.4446091 0.113147E-04 0.209E-02 2.20 1.0 T 3 -175.4446247 -0.155945E-04 0.912E-03 2.20 1.0 T 4 -175.4446227 0.194682E-05 0.782E-03 2.20 1.1 T 5 -175.4446250 -0.224633E-05 0.404E-03 2.20 2.2 T 6 -175.4446251 -0.158765E-06 0.967E-04 2.20 9.2 T 7 -175.4446252 -0.360339E-07 0.499E-04 2.20 17.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.070 sec * total energy : -173.3986998 Eh change -0.1224651E-03 Eh gradient norm : 0.0042259 Eh/α predicted -0.7122547E-04 ( -41.84%) displ. norm : 0.4294573 α lambda -0.3553157E-03 maximum displ.: 0.2293367 α in ANC's #2, #3, #13, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -175.4434996 -0.175443E+03 0.478E-02 2.19 0.0 T 2 -175.4434503 0.493363E-04 0.870E-02 2.18 1.0 T 3 -175.4435164 -0.660528E-04 0.230E-02 2.18 1.0 T 4 -175.4435121 0.430107E-05 0.257E-02 2.18 1.0 T 5 -175.4435178 -0.576268E-05 0.667E-03 2.18 1.3 T 6 -175.4435183 -0.444113E-06 0.315E-03 2.18 2.8 T 7 -175.4435183 -0.441040E-07 0.135E-03 2.18 6.6 T 8 -175.4435183 -0.257843E-07 0.877E-04 2.18 10.1 T 9 -175.4435183 -0.270066E-08 0.492E-04 2.18 18.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.069 sec * total energy : -173.3989886 Eh change -0.2888002E-03 Eh gradient norm : 0.0052604 Eh/α predicted -0.2104284E-03 ( -27.14%) displ. norm : 0.6021844 α lambda -0.3741393E-03 maximum displ.: 0.3181894 α in ANC's #2, #3, #13, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -175.4413409 -0.175441E+03 0.702E-02 2.16 0.0 T 2 -175.4412506 0.902862E-04 0.139E-01 2.15 1.0 T 3 -175.4413676 -0.116963E-03 0.313E-02 2.16 1.0 T 4 -175.4413619 0.568554E-05 0.353E-02 2.16 1.0 T 5 -175.4413704 -0.851857E-05 0.640E-03 2.16 1.4 T 6 -175.4413708 -0.397640E-06 0.647E-03 2.16 1.4 T 7 -175.4413710 -0.221015E-06 0.188E-03 2.16 4.7 T 8 -175.4413711 -0.529887E-07 0.929E-04 2.16 9.5 T 9 -175.4413711 -0.660731E-08 0.591E-04 2.16 15.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.069 sec * total energy : -173.3993224 Eh change -0.3337809E-03 Eh gradient norm : 0.0087742 Eh/α predicted -0.2549089E-03 ( -23.63%) displ. norm : 0.7086833 α lambda -0.4745227E-03 maximum displ.: 0.3775477 α in ANC's #2, #3, #13, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -175.4396780 -0.175440E+03 0.793E-02 2.14 0.0 T 2 -175.4395973 0.807321E-04 0.149E-01 2.13 1.0 T 3 -175.4397089 -0.111601E-03 0.372E-02 2.14 1.0 T 4 -175.4397046 0.428858E-05 0.446E-02 2.14 1.0 T 5 -175.4397132 -0.866135E-05 0.566E-03 2.14 1.6 T 6 -175.4397138 -0.555493E-06 0.669E-03 2.14 1.3 T 7 -175.4397141 -0.266565E-06 0.193E-03 2.14 4.6 T 8 -175.4397141 -0.474852E-07 0.101E-03 2.14 8.8 T 9 -175.4397141 -0.150131E-07 0.616E-04 2.14 14.4 T 10 -175.4397141 -0.328180E-08 0.432E-04 2.14 20.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.069 sec * total energy : -173.3997898 Eh change -0.4673963E-03 Eh gradient norm : 0.0105087 Eh/α predicted -0.3564258E-03 ( -23.74%) displ. norm : 0.8140317 α lambda -0.7037299E-03 maximum displ.: 0.4382713 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -175.4381588 -0.175438E+03 0.992E-02 2.11 0.0 T 2 -175.4380414 0.117377E-03 0.188E-01 2.10 1.0 T 3 -175.4382088 -0.167458E-03 0.462E-02 2.11 1.0 T 4 -175.4382039 0.495534E-05 0.539E-02 2.11 1.0 T 5 -175.4382166 -0.126993E-04 0.642E-03 2.11 1.4 T 6 -175.4382174 -0.803656E-06 0.612E-03 2.11 1.5 T 7 -175.4382177 -0.317205E-06 0.304E-03 2.11 2.9 T 8 -175.4382178 -0.523717E-07 0.115E-03 2.11 7.7 T 9 -175.4382178 -0.314741E-07 0.593E-04 2.11 15.0 T 10 -175.4382178 0.106638E-09 0.570E-04 2.11 15.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.069 sec * total energy : -173.4004888 Eh change -0.6989540E-03 Eh gradient norm : 0.0127823 Eh/α predicted -0.5850288E-03 ( -16.30%) displ. norm : 0.8222038 α lambda -0.9803448E-03 maximum displ.: 0.4529074 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -175.4393363 -0.175439E+03 0.111E-01 2.09 0.0 T 2 -175.4392111 0.125197E-03 0.202E-01 2.08 1.0 T 3 -175.4394050 -0.193819E-03 0.543E-02 2.09 1.0 T 4 -175.4394003 0.465272E-05 0.596E-02 2.09 1.0 T 5 -175.4394177 -0.173691E-04 0.895E-03 2.09 1.0 T 6 -175.4394188 -0.117929E-05 0.664E-03 2.09 1.3 T 7 -175.4394191 -0.285312E-06 0.385E-03 2.09 2.3 T 8 -175.4394192 -0.894125E-07 0.113E-03 2.09 7.8 T 9 -175.4394192 -0.234079E-07 0.781E-04 2.09 11.4 T 10 -175.4394193 -0.623115E-08 0.734E-04 2.09 12.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.069 sec * total energy : -173.4013795 Eh change -0.8907645E-03 Eh gradient norm : 0.0179334 Eh/α predicted -0.8215446E-03 ( -7.77%) displ. norm : 0.8169283 α lambda -0.1063234E-02 maximum displ.: 0.4453294 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -175.4370828 -0.175437E+03 0.109E-01 2.05 0.0 T 2 -175.4369941 0.886151E-04 0.182E-01 2.05 1.0 T 3 -175.4371528 -0.158654E-03 0.595E-02 2.06 1.0 T 4 -175.4371466 0.622123E-05 0.611E-02 2.06 1.0 T 5 -175.4371679 -0.212875E-04 0.105E-02 2.06 1.0 T 6 -175.4371699 -0.208795E-05 0.522E-03 2.06 1.7 T 7 -175.4371700 -0.715848E-07 0.548E-03 2.06 1.6 T 8 -175.4371702 -0.195394E-06 0.117E-03 2.06 7.6 T 9 -175.4371702 -0.845225E-08 0.926E-04 2.06 9.6 T 10 -175.4371702 -0.101001E-07 0.768E-04 2.06 11.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.069 sec * total energy : -173.4022727 Eh change -0.8931648E-03 Eh gradient norm : 0.0287199 Eh/α predicted -0.8864050E-03 ( -0.76%) displ. norm : 0.5589535 α lambda -0.1549452E-02 maximum displ.: 0.2059594 α in ANC's #2, #26, #34, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -175.4545500 -0.175455E+03 0.947E-02 2.02 0.0 T 2 -175.4545436 0.632098E-05 0.102E-01 2.03 1.0 T 3 -175.4546782 -0.134608E-03 0.557E-02 2.02 1.0 T 4 -175.4546953 -0.170893E-04 0.267E-02 2.02 1.0 T 5 -175.4547023 -0.695156E-05 0.225E-02 2.03 1.0 T 6 -175.4547062 -0.395101E-05 0.730E-03 2.03 1.2 T 7 -175.4547064 -0.118320E-06 0.584E-03 2.03 1.5 T 8 -175.4547066 -0.250943E-06 0.200E-03 2.02 4.4 T 9 -175.4547066 0.149765E-07 0.135E-03 2.03 6.6 T 10 -175.4547067 -0.118412E-06 0.644E-04 2.03 13.8 T 11 -175.4547067 0.329155E-08 0.595E-04 2.03 14.9 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.069 sec * total energy : -173.4023756 Eh change -0.1029387E-03 Eh gradient norm : 0.0480073 Eh/α predicted -0.1016773E-02 ( 887.75%) displ. norm : 0.4660645 α lambda -0.1971732E-02 maximum displ.: 0.2190207 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -175.4415197 -0.175442E+03 0.501E-02 2.01 0.0 T 2 -175.4415316 -0.119684E-04 0.465E-02 2.00 1.0 T 3 -175.4415499 -0.183113E-04 0.399E-02 2.01 1.0 T 4 -175.4415613 -0.113650E-04 0.211E-02 2.01 1.0 T 5 -175.4415627 -0.144023E-05 0.154E-02 2.01 1.0 T 6 -175.4415673 -0.452194E-05 0.633E-03 2.01 1.4 T 7 -175.4415676 -0.300219E-06 0.166E-03 2.01 5.3 T 8 -175.4415676 -0.535326E-07 0.981E-04 2.01 9.0 T 9 -175.4415676 0.314387E-08 0.886E-04 2.01 10.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.070 sec * total energy : -173.4038458 Eh change -0.1470126E-02 Eh gradient norm : 0.0355208 Eh/α predicted -0.1200017E-02 ( -18.37%) displ. norm : 0.3335371 α lambda -0.1828963E-02 maximum displ.: 0.1652769 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -175.4363950 -0.175436E+03 0.586E-02 1.99 0.0 T 2 -175.4361613 0.233641E-03 0.893E-02 1.98 1.0 T 3 -175.4365009 -0.339604E-03 0.296E-02 1.99 1.0 T 4 -175.4364767 0.242343E-04 0.209E-02 1.99 1.0 T 5 -175.4364997 -0.230256E-04 0.972E-03 1.98 1.0 T 6 -175.4365078 -0.805039E-05 0.477E-03 1.99 1.9 T 7 -175.4365079 -0.107404E-06 0.203E-03 1.99 4.4 T 8 -175.4365079 -0.366253E-07 0.125E-03 1.99 7.1 T 9 -175.4365079 0.835257E-09 0.115E-03 1.99 7.7 T 10 -175.4365079 -0.261788E-07 0.378E-04 1.99 23.5 T 11 -175.4365079 -0.331534E-08 0.307E-04 1.99 28.9 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.069 sec * total energy : -173.4051827 Eh change -0.1336925E-02 Eh gradient norm : 0.0244574 Eh/α predicted -0.1016215E-02 ( -23.99%) displ. norm : 0.5969829 α lambda -0.1958869E-02 maximum displ.: 0.3185876 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -175.4338500 -0.175434E+03 0.713E-02 1.94 0.0 T 2 -175.4337573 0.926507E-04 0.936E-02 1.92 1.0 T 3 -175.4339645 -0.207157E-03 0.388E-02 1.93 1.0 T 4 -175.4339634 0.110047E-05 0.250E-02 1.94 1.0 T 5 -175.4339705 -0.711390E-05 0.131E-02 1.93 1.0 T 6 -175.4339788 -0.826812E-05 0.980E-03 1.93 1.0 T 7 -175.4339791 -0.378961E-06 0.360E-03 1.93 2.5 T 8 -175.4339793 -0.173930E-06 0.319E-03 1.93 2.8 T 9 -175.4339793 0.236588E-07 0.167E-03 1.93 5.3 T 10 -175.4339794 -0.119494E-06 0.901E-04 1.93 9.9 T 11 -175.4339794 -0.648373E-08 0.443E-04 1.93 20.0 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.070 sec * total energy : -173.4067115 Eh change -0.1528794E-02 Eh gradient norm : 0.0198808 Eh/α predicted -0.1328494E-02 ( -13.10%) displ. norm : 0.4302988 α lambda -0.1860189E-02 maximum displ.: 0.1432862 α in ANC's #13, #2, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -175.4475171 -0.175448E+03 0.934E-02 1.89 0.0 T 2 -175.4473093 0.207781E-03 0.147E-01 1.87 1.0 T 3 -175.4476871 -0.377817E-03 0.434E-02 1.88 1.0 T 4 -175.4476524 0.346713E-04 0.361E-02 1.89 1.0 T 5 -175.4476885 -0.360591E-04 0.202E-02 1.88 1.0 T 6 -175.4476955 -0.700268E-05 0.840E-03 1.88 1.1 T 7 -175.4476982 -0.273269E-05 0.375E-03 1.88 2.4 T 8 -175.4476986 -0.417196E-06 0.303E-03 1.88 2.9 T 9 -175.4476987 -0.487439E-07 0.121E-03 1.88 7.3 T 10 -175.4476987 -0.267074E-07 0.618E-04 1.88 14.4 T 11 -175.4476987 -0.173007E-07 0.443E-04 1.88 20.1 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.070 sec * total energy : -173.4075230 Eh change -0.8115414E-03 Eh gradient norm : 0.0202064 Eh/α predicted -0.1102309E-02 ( 35.83%) displ. norm : 0.6827605 α lambda -0.1102364E-02 maximum displ.: 0.3887357 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -175.4438361 -0.175444E+03 0.912E-02 1.84 0.0 T 2 -175.4431167 0.719378E-03 0.159E-01 1.87 1.0 T 3 -175.4442134 -0.109670E-02 0.393E-02 1.85 1.0 T 4 -175.4441987 0.147218E-04 0.359E-02 1.85 1.0 T 5 -175.4442181 -0.193981E-04 0.212E-02 1.85 1.0 T 6 -175.4442218 -0.376077E-05 0.968E-03 1.85 1.0 T 7 -175.4442233 -0.147042E-05 0.305E-03 1.85 2.9 T 8 -175.4442231 0.207253E-06 0.244E-03 1.85 3.6 T 9 -175.4442234 -0.257393E-06 0.156E-03 1.85 5.7 T 10 -175.4442234 -0.641681E-07 0.706E-04 1.85 12.6 T 11 -175.4442234 -0.439491E-08 0.457E-04 1.85 19.4 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.070 sec * total energy : -173.4079576 Eh change -0.4346200E-03 Eh gradient norm : 0.0090543 Eh/α predicted -0.8081299E-03 ( 85.94%) displ. norm : 0.1620039 α lambda -0.6944973E-03 maximum displ.: 0.0601460 α in ANC's #34, #2, #13, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -175.4495505 -0.175450E+03 0.397E-02 1.88 0.0 T 2 -175.4495535 -0.299652E-05 0.716E-02 1.88 1.0 T 3 -175.4496054 -0.518214E-04 0.191E-02 1.88 1.0 T 4 -175.4496067 -0.132328E-05 0.161E-02 1.88 1.0 T 5 -175.4496086 -0.189637E-05 0.919E-03 1.88 1.0 T 6 -175.4496093 -0.747565E-06 0.351E-03 1.88 2.5 T 7 -175.4496094 -0.575350E-07 0.222E-03 1.88 4.0 T 8 -175.4496094 -0.204348E-07 0.147E-03 1.88 6.0 T 9 -175.4496094 -0.158583E-07 0.520E-04 1.88 17.1 T 10 -175.4496094 -0.571163E-09 0.446E-04 1.88 19.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.070 sec * total energy : -173.4082751 Eh change -0.3174929E-03 Eh gradient norm : 0.0138611 Eh/α predicted -0.3563648E-03 ( 12.24%) displ. norm : 0.3529848 α lambda -0.6367547E-03 maximum displ.: 0.2034692 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -175.4521208 -0.175452E+03 0.407E-02 1.87 0.0 T 2 -175.4521091 0.117039E-04 0.570E-02 1.87 1.0 T 3 -175.4521608 -0.517120E-04 0.236E-02 1.87 1.0 T 4 -175.4521575 0.328807E-05 0.174E-02 1.87 1.0 T 5 -175.4521628 -0.524589E-05 0.109E-02 1.87 1.0 T 6 -175.4521636 -0.832737E-06 0.413E-03 1.87 2.1 T 7 -175.4521643 -0.721314E-06 0.142E-03 1.87 6.2 T 8 -175.4521644 -0.493358E-07 0.691E-04 1.87 12.8 T 9 -175.4521644 0.616041E-09 0.721E-04 1.87 12.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.069 sec * total energy : -173.4086589 Eh change -0.3837275E-03 Eh gradient norm : 0.0085301 Eh/α predicted -0.3580477E-03 ( -6.69%) displ. norm : 0.4160364 α lambda -0.4420006E-03 maximum displ.: 0.2454827 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -175.4529435 -0.175453E+03 0.349E-02 1.86 0.0 T 2 -175.4529321 0.113051E-04 0.574E-02 1.85 1.0 T 3 -175.4529563 -0.241991E-04 0.174E-02 1.86 1.0 T 4 -175.4529541 0.222024E-05 0.158E-02 1.86 1.0 T 5 -175.4529570 -0.291337E-05 0.642E-03 1.86 1.4 T 6 -175.4529577 -0.670809E-06 0.130E-03 1.86 6.8 T 7 -175.4529577 0.424571E-07 0.149E-03 1.86 6.0 T 8 -175.4529577 -0.823804E-07 0.779E-04 1.86 11.4 T 9 -175.4529578 -0.593411E-08 0.383E-04 1.86 23.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.070 sec * total energy : -173.4090445 Eh change -0.3856267E-03 Eh gradient norm : 0.0072836 Eh/α predicted -0.2592547E-03 ( -32.77%) displ. norm : 0.6180819 α lambda -0.6787654E-03 maximum displ.: 0.3565790 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -175.4525525 -0.175453E+03 0.564E-02 1.84 0.0 T 2 -175.4524971 0.553516E-04 0.105E-01 1.85 1.0 T 3 -175.4525959 -0.987663E-04 0.250E-02 1.84 1.0 T 4 -175.4525800 0.158835E-04 0.224E-02 1.84 1.0 T 5 -175.4525972 -0.171328E-04 0.108E-02 1.84 1.0 T 6 -175.4525997 -0.259978E-05 0.287E-03 1.84 3.1 T 7 -175.4525998 -0.436106E-07 0.202E-03 1.84 4.4 T 8 -175.4525998 -0.420840E-08 0.844E-04 1.84 10.5 T 9 -175.4525998 -0.997406E-08 0.809E-04 1.84 11.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.070 sec * total energy : -173.4095985 Eh change -0.5540628E-03 Eh gradient norm : 0.0052329 Eh/α predicted -0.4690379E-03 ( -15.35%) displ. norm : 0.6717341 α lambda -0.5612125E-03 maximum displ.: 0.3913188 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -175.4491984 -0.175449E+03 0.562E-02 1.83 0.0 T 2 -175.4491666 0.318035E-04 0.982E-02 1.83 1.0 T 3 -175.4492288 -0.621850E-04 0.263E-02 1.83 1.0 T 4 -175.4492230 0.577381E-05 0.248E-02 1.83 1.0 T 5 -175.4492304 -0.732421E-05 0.876E-03 1.83 1.0 T 6 -175.4492320 -0.165685E-05 0.173E-03 1.83 5.1 T 7 -175.4492320 0.327592E-07 0.182E-03 1.83 4.9 T 8 -175.4492321 -0.741048E-07 0.120E-03 1.83 7.4 T 9 -175.4492321 -0.133918E-07 0.441E-04 1.83 20.1 T 10 -175.4492321 -0.407823E-08 0.282E-04 1.83 31.5 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.070 sec * total energy : -173.4100555 Eh change -0.4569632E-03 Eh gradient norm : 0.0065778 Eh/α predicted -0.4072237E-03 ( -10.88%) displ. norm : 0.6133097 α lambda -0.4505281E-03 maximum displ.: 0.3616056 α in ANC's #2, #3, #6, ... * RMSD in coord.: 0.8302469 α energy gain -0.1220059E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0004819384218265E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010059 0.010078 0.010142 0.010191 0.010242 0.010330 0.010352 0.010373 0.010524 0.010740 0.010874 Highest eigenvalues 2.163530 2.188705 2.343717 2.513099 2.514048 2.527895 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -175.4484559 -0.175448E+03 0.507E-02 1.83 0.0 T 2 -175.4484238 0.320410E-04 0.930E-02 1.83 1.0 T 3 -175.4484817 -0.578342E-04 0.223E-02 1.83 1.0 T 4 -175.4484773 0.439049E-05 0.214E-02 1.83 1.0 T 5 -175.4484828 -0.555519E-05 0.887E-03 1.83 1.0 T 6 -175.4484841 -0.125671E-05 0.144E-03 1.83 6.2 T 7 -175.4484841 0.134323E-07 0.143E-03 1.83 6.2 T 8 -175.4484841 -0.452116E-07 0.106E-03 1.83 8.4 T 9 -175.4484841 -0.131321E-07 0.380E-04 1.83 23.4 T 10 -175.4484841 -0.270435E-08 0.232E-04 1.83 38.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.070 sec * total energy : -173.4104180 Eh change -0.3624735E-03 Eh gradient norm : 0.0068541 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0817203 α lambda -0.1683434E-03 maximum displ.: 0.0248598 α in ANC's #31, #3, #43, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -175.4511731 -0.175451E+03 0.169E-02 1.82 0.0 T 2 -175.4511661 0.695517E-05 0.288E-02 1.82 1.0 T 3 -175.4511788 -0.126910E-04 0.754E-03 1.82 1.2 T 4 -175.4511769 0.191758E-05 0.702E-03 1.82 1.3 T 5 -175.4511789 -0.195998E-05 0.433E-03 1.82 2.0 T 6 -175.4511791 -0.290722E-06 0.162E-03 1.82 5.5 T 7 -175.4511792 -0.292162E-07 0.523E-04 1.82 17.0 T 8 -175.4511792 -0.311971E-08 0.323E-04 1.82 27.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -173.4105477 Eh change -0.1297505E-03 Eh gradient norm : 0.0033637 Eh/α predicted -0.8653675E-04 ( -33.31%) displ. norm : 0.2670542 α lambda -0.3756873E-03 maximum displ.: 0.0870594 α in ANC's #31, #1, #3, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -175.4560754 -0.175456E+03 0.576E-02 1.85 0.0 T 2 -175.4559596 0.115782E-03 0.112E-01 1.84 1.0 T 3 -175.4561231 -0.163464E-03 0.236E-02 1.85 1.0 T 4 -175.4561088 0.142469E-04 0.326E-02 1.85 1.0 T 5 -175.4561240 -0.152167E-04 0.763E-03 1.85 1.2 T 6 -175.4561260 -0.199869E-05 0.362E-03 1.85 2.4 T 7 -175.4561261 -0.103818E-06 0.184E-03 1.85 4.8 T 8 -175.4561262 -0.351056E-07 0.721E-04 1.85 12.3 T 9 -175.4561262 -0.675161E-08 0.704E-04 1.85 12.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.069 sec * total energy : -173.4105643 Eh change -0.1653138E-04 Eh gradient norm : 0.0112572 Eh/α predicted -0.2012743E-03 (1117.53%) displ. norm : 0.1128253 α lambda -0.3916830E-03 maximum displ.: 0.0369810 α in ANC's #1, #3, #28, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -175.4547770 -0.175455E+03 0.460E-02 1.83 0.0 T 2 -175.4547238 0.532218E-04 0.106E-01 1.83 1.0 T 3 -175.4547934 -0.695729E-04 0.124E-02 1.83 1.0 T 4 -175.4547931 0.309383E-06 0.164E-02 1.83 1.0 T 5 -175.4547942 -0.113360E-05 0.401E-03 1.83 2.2 T 6 -175.4547945 -0.289387E-06 0.193E-03 1.83 4.6 T 7 -175.4547945 -0.413999E-08 0.994E-04 1.83 8.9 T 8 -175.4547945 -0.164123E-07 0.297E-04 1.83 29.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.070 sec * total energy : -173.4107849 Eh change -0.2206348E-03 Eh gradient norm : 0.0059676 Eh/α predicted -0.1983381E-03 ( -10.11%) displ. norm : 0.1038476 α lambda -0.1025847E-03 maximum displ.: 0.0440118 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -175.4533026 -0.175453E+03 0.142E-02 1.83 0.0 T 2 -175.4532999 0.268028E-05 0.274E-02 1.83 1.0 T 3 -175.4533039 -0.394503E-05 0.568E-03 1.83 1.6 T 4 -175.4533039 0.182929E-07 0.523E-03 1.83 1.7 T 5 -175.4533040 -0.105635E-06 0.181E-03 1.83 4.9 T 6 -175.4533040 -0.362774E-07 0.634E-04 1.83 14.0 T 7 -175.4533040 -0.275440E-08 0.408E-04 1.83 21.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4108721 Eh change -0.8721079E-04 Eh gradient norm : 0.0033101 Eh/α predicted -0.5184821E-04 ( -40.55%) displ. norm : 0.3565045 α lambda -0.2452205E-03 maximum displ.: 0.1469705 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -175.4504092 -0.175450E+03 0.357E-02 1.82 0.0 T 2 -175.4503938 0.153637E-04 0.611E-02 1.82 1.0 T 3 -175.4504161 -0.222302E-04 0.172E-02 1.82 1.0 T 4 -175.4504146 0.144247E-05 0.151E-02 1.82 1.0 T 5 -175.4504168 -0.213976E-05 0.409E-03 1.82 2.2 T 6 -175.4504171 -0.285154E-06 0.115E-03 1.82 7.7 T 7 -175.4504171 -0.137419E-07 0.814E-04 1.82 10.9 T 8 -175.4504171 -0.977678E-09 0.576E-04 1.82 15.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -173.4110456 Eh change -0.1734617E-03 Eh gradient norm : 0.0042462 Eh/α predicted -0.1381959E-03 ( -20.33%) displ. norm : 0.3310952 α lambda -0.1416936E-03 maximum displ.: 0.1440627 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -175.4496538 -0.175450E+03 0.296E-02 1.83 0.0 T 2 -175.4496420 0.118036E-04 0.503E-02 1.83 1.0 T 3 -175.4496582 -0.161958E-04 0.140E-02 1.83 1.0 T 4 -175.4496558 0.245829E-05 0.161E-02 1.83 1.0 T 5 -175.4496586 -0.280961E-05 0.223E-03 1.83 4.0 T 6 -175.4496588 -0.242798E-06 0.820E-04 1.83 10.8 T 7 -175.4496588 -0.426124E-08 0.645E-04 1.83 13.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4111549 Eh change -0.1092794E-03 Eh gradient norm : 0.0056525 Eh/α predicted -0.7861510E-04 ( -28.06%) displ. norm : 0.3434300 α lambda -0.1538587E-03 maximum displ.: 0.1544749 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -175.4507642 -0.175451E+03 0.270E-02 1.82 0.0 T 2 -175.4507500 0.142292E-04 0.464E-02 1.83 1.0 T 3 -175.4507704 -0.203973E-04 0.132E-02 1.82 1.0 T 4 -175.4507665 0.386162E-05 0.138E-02 1.82 1.0 T 5 -175.4507707 -0.415193E-05 0.416E-03 1.82 2.1 T 6 -175.4507709 -0.268965E-06 0.115E-03 1.82 7.7 T 7 -175.4507710 -0.593147E-08 0.618E-04 1.82 14.4 T 8 -175.4507710 -0.185057E-08 0.326E-04 1.82 27.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.070 sec * total energy : -173.4112815 Eh change -0.1266265E-03 Eh gradient norm : 0.0048248 Eh/α predicted -0.8600354E-04 ( -32.08%) displ. norm : 0.4096374 α lambda -0.1909430E-03 maximum displ.: 0.1935751 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -175.4533392 -0.175453E+03 0.312E-02 1.82 0.0 T 2 -175.4533246 0.146281E-04 0.527E-02 1.82 1.0 T 3 -175.4533501 -0.255144E-04 0.155E-02 1.82 1.0 T 4 -175.4533484 0.167250E-05 0.148E-02 1.82 1.0 T 5 -175.4533505 -0.204790E-05 0.694E-03 1.82 1.3 T 6 -175.4533511 -0.574284E-06 0.148E-03 1.82 6.0 T 7 -175.4533511 -0.133872E-07 0.991E-04 1.82 9.0 T 8 -175.4533511 -0.896370E-08 0.518E-04 1.82 17.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.070 sec * total energy : -173.4114296 Eh change -0.1481381E-03 Eh gradient norm : 0.0028525 Eh/α predicted -0.1114934E-03 ( -24.74%) displ. norm : 0.4286137 α lambda -0.1498379E-03 maximum displ.: 0.2036307 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -175.4542981 -0.175454E+03 0.315E-02 1.82 0.0 T 2 -175.4542866 0.115292E-04 0.537E-02 1.82 1.0 T 3 -175.4543071 -0.204714E-04 0.155E-02 1.82 1.0 T 4 -175.4543068 0.227312E-06 0.136E-02 1.82 1.0 T 5 -175.4543075 -0.630155E-06 0.773E-03 1.82 1.1 T 6 -175.4543080 -0.552030E-06 0.104E-03 1.82 8.5 T 7 -175.4543080 -0.361510E-08 0.979E-04 1.82 9.1 T 8 -175.4543080 -0.861479E-08 0.570E-04 1.82 15.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -173.4115452 Eh change -0.1156312E-03 Eh gradient norm : 0.0025940 Eh/α predicted -0.8868374E-04 ( -23.30%) displ. norm : 0.3942936 α lambda -0.1130093E-03 maximum displ.: 0.1946381 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -175.4546602 -0.175455E+03 0.284E-02 1.81 0.0 T 2 -175.4546527 0.741589E-05 0.452E-02 1.81 1.0 T 3 -175.4546676 -0.148762E-04 0.141E-02 1.81 1.0 T 4 -175.4546673 0.364103E-06 0.129E-02 1.81 1.0 T 5 -175.4546680 -0.738170E-06 0.662E-03 1.81 1.3 T 6 -175.4546685 -0.513880E-06 0.935E-04 1.81 9.5 T 7 -175.4546685 0.217818E-08 0.102E-03 1.81 8.7 T 8 -175.4546685 -0.141982E-07 0.552E-04 1.81 16.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -173.4116318 Eh change -0.8655110E-04 Eh gradient norm : 0.0030085 Eh/α predicted -0.6529024E-04 ( -24.56%) displ. norm : 0.3175036 α lambda -0.7890021E-04 maximum displ.: 0.1598620 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -175.4540929 -0.175454E+03 0.228E-02 1.81 0.0 T 2 -175.4540846 0.831225E-05 0.337E-02 1.81 1.0 T 3 -175.4540977 -0.130937E-04 0.119E-02 1.81 1.0 T 4 -175.4540960 0.164963E-05 0.108E-02 1.81 1.0 T 5 -175.4540980 -0.200439E-05 0.432E-03 1.81 2.1 T 6 -175.4540983 -0.248949E-06 0.112E-03 1.81 7.9 T 7 -175.4540983 -0.347683E-09 0.939E-04 1.81 9.5 T 8 -175.4540983 -0.411489E-07 0.407E-04 1.81 21.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -173.4116919 Eh change -0.6009154E-04 Eh gradient norm : 0.0024933 Eh/α predicted -0.4342909E-04 ( -27.73%) displ. norm : 0.2396678 α lambda -0.5767048E-04 maximum displ.: 0.1274563 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -175.4538532 -0.175454E+03 0.168E-02 1.81 0.0 T 2 -175.4538497 0.352106E-05 0.194E-02 1.81 1.0 T 3 -175.4538553 -0.567532E-05 0.105E-02 1.81 1.0 T 4 -175.4538548 0.480269E-06 0.649E-03 1.81 1.4 T 5 -175.4538561 -0.125709E-05 0.259E-03 1.81 3.4 T 6 -175.4538562 -0.757256E-07 0.994E-04 1.81 8.9 T 7 -175.4538562 0.775410E-08 0.799E-04 1.81 11.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.070 sec * total energy : -173.4117352 Eh change -0.4334010E-04 Eh gradient norm : 0.0018905 Eh/α predicted -0.3049474E-04 ( -29.64%) displ. norm : 0.2646446 α lambda -0.4365159E-04 maximum displ.: 0.1453593 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -175.4529414 -0.175453E+03 0.192E-02 1.81 0.0 T 2 -175.4529388 0.257930E-05 0.170E-02 1.80 1.0 T 3 -175.4529414 -0.253941E-05 0.148E-02 1.81 1.0 T 4 -175.4529436 -0.228068E-05 0.517E-03 1.81 1.7 T 5 -175.4529445 -0.853645E-06 0.232E-03 1.81 3.8 T 6 -175.4529446 -0.136778E-06 0.135E-03 1.81 6.6 T 7 -175.4529446 -0.708621E-08 0.103E-03 1.81 8.6 T 8 -175.4529447 -0.894508E-08 0.453E-04 1.81 19.6 T 9 -175.4529447 -0.247528E-08 0.297E-04 1.81 29.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.070 sec * total energy : -173.4117790 Eh change -0.4378179E-04 Eh gradient norm : 0.0018777 Eh/α predicted -0.2250618E-04 ( -48.59%) displ. norm : 0.1520011 α lambda -0.3055202E-04 maximum displ.: 0.0799894 α in ANC's #1, #3, #18, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -175.4533808 -0.175453E+03 0.140E-02 1.81 0.0 T 2 -175.4533791 0.168918E-05 0.171E-02 1.81 1.0 T 3 -175.4533826 -0.347423E-05 0.816E-03 1.81 1.1 T 4 -175.4533817 0.901298E-06 0.598E-03 1.81 1.5 T 5 -175.4533827 -0.102728E-05 0.342E-03 1.81 2.6 T 6 -175.4533828 -0.155961E-06 0.799E-04 1.81 11.1 T 7 -175.4533828 -0.363681E-08 0.512E-04 1.81 17.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4118161 Eh change -0.3708415E-04 Eh gradient norm : 0.0019828 Eh/α predicted -0.1543402E-04 ( -58.38%) displ. norm : 0.2707751 α lambda -0.5626636E-04 maximum displ.: 0.1374146 α in ANC's #1, #18, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -175.4524028 -0.175452E+03 0.258E-02 1.81 0.0 T 2 -175.4523953 0.746924E-05 0.351E-02 1.81 1.0 T 3 -175.4524076 -0.122786E-04 0.132E-02 1.81 1.0 T 4 -175.4524054 0.220364E-05 0.118E-02 1.81 1.0 T 5 -175.4524079 -0.245139E-05 0.471E-03 1.81 1.9 T 6 -175.4524081 -0.258843E-06 0.151E-03 1.81 5.9 T 7 -175.4524081 -0.235542E-07 0.750E-04 1.81 11.8 T 8 -175.4524081 -0.291814E-08 0.352E-04 1.81 25.2 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.070 sec * total energy : -173.4118719 Eh change -0.5584654E-04 Eh gradient norm : 0.0025419 Eh/α predicted -0.2905316E-04 ( -47.98%) displ. norm : 0.1728263 α lambda -0.4038979E-04 maximum displ.: 0.0887187 α in ANC's #1, #18, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -175.4532184 -0.175453E+03 0.152E-02 1.81 0.0 T 2 -175.4532157 0.270760E-05 0.212E-02 1.82 1.0 T 3 -175.4532203 -0.466101E-05 0.785E-03 1.81 1.1 T 4 -175.4532188 0.151638E-05 0.751E-03 1.81 1.2 T 5 -175.4532203 -0.153509E-05 0.284E-03 1.81 3.1 T 6 -175.4532205 -0.152769E-06 0.718E-04 1.81 12.4 T 7 -175.4532205 -0.308771E-08 0.354E-04 1.81 25.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4119034 Eh change -0.3141515E-04 Eh gradient norm : 0.0019520 Eh/α predicted -0.2079878E-04 ( -33.79%) displ. norm : 0.3301420 α lambda -0.4448157E-04 maximum displ.: 0.1821324 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -175.4536803 -0.175454E+03 0.254E-02 1.82 0.0 T 2 -175.4536709 0.942659E-05 0.340E-02 1.82 1.0 T 3 -175.4536870 -0.161414E-04 0.128E-02 1.82 1.0 T 4 -175.4536840 0.299491E-05 0.983E-03 1.82 1.0 T 5 -175.4536872 -0.315927E-05 0.555E-03 1.82 1.6 T 6 -175.4536875 -0.349006E-06 0.141E-03 1.82 6.3 T 7 -175.4536876 -0.119956E-07 0.582E-04 1.82 15.2 T 8 -175.4536876 -0.290564E-08 0.269E-04 1.82 33.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.070 sec * total energy : -173.4119482 Eh change -0.4482703E-04 Eh gradient norm : 0.0018339 Eh/α predicted -0.2332027E-04 ( -47.98%) displ. norm : 0.2317036 α lambda -0.2882401E-04 maximum displ.: 0.1366163 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -175.4536545 -0.175454E+03 0.146E-02 1.82 0.0 T 2 -175.4536538 0.647353E-06 0.170E-02 1.82 1.0 T 3 -175.4536554 -0.157243E-05 0.913E-03 1.82 1.0 T 4 -175.4536553 0.101456E-06 0.797E-03 1.82 1.1 T 5 -175.4536556 -0.329536E-06 0.246E-03 1.82 3.6 T 6 -175.4536557 -0.102474E-06 0.630E-04 1.82 14.1 T 7 -175.4536557 -0.533470E-08 0.500E-04 1.82 17.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4119825 Eh change -0.3433078E-04 Eh gradient norm : 0.0015705 Eh/α predicted -0.1476021E-04 ( -57.01%) displ. norm : 0.3367503 α lambda -0.3795943E-04 maximum displ.: 0.2025962 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -175.4531785 -0.175453E+03 0.213E-02 1.81 0.0 T 2 -175.4531763 0.217688E-05 0.249E-02 1.81 1.0 T 3 -175.4531801 -0.381824E-05 0.138E-02 1.81 1.0 T 4 -175.4531799 0.249040E-06 0.928E-03 1.81 1.0 T 5 -175.4531808 -0.958995E-06 0.342E-03 1.81 2.6 T 6 -175.4531810 -0.157072E-06 0.632E-04 1.81 14.0 T 7 -175.4531810 0.262983E-08 0.710E-04 1.81 12.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4120234 Eh change -0.4093110E-04 Eh gradient norm : 0.0017687 Eh/α predicted -0.1993853E-04 ( -51.29%) displ. norm : 0.2979466 α lambda -0.2691207E-04 maximum displ.: 0.1804380 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -175.4528698 -0.175453E+03 0.202E-02 1.81 0.0 T 2 -175.4528635 0.632102E-05 0.268E-02 1.81 1.0 T 3 -175.4528721 -0.865266E-05 0.117E-02 1.81 1.0 T 4 -175.4528699 0.222362E-05 0.968E-03 1.81 1.0 T 5 -175.4528726 -0.272540E-05 0.239E-03 1.81 3.7 T 6 -175.4528727 -0.608891E-07 0.109E-03 1.81 8.2 T 7 -175.4528727 -0.270348E-07 0.586E-04 1.81 15.1 T 8 -175.4528727 -0.108218E-07 0.291E-04 1.81 30.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.070 sec * total energy : -173.4120531 Eh change -0.2962833E-04 Eh gradient norm : 0.0018182 Eh/α predicted -0.1398827E-04 ( -52.79%) displ. norm : 0.2995030 α lambda -0.2537835E-04 maximum displ.: 0.1840206 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -175.4528227 -0.175453E+03 0.191E-02 1.81 0.0 T 2 -175.4528195 0.322409E-05 0.212E-02 1.81 1.0 T 3 -175.4528237 -0.416453E-05 0.127E-02 1.81 1.0 T 4 -175.4528231 0.552620E-06 0.805E-03 1.81 1.1 T 5 -175.4528246 -0.150521E-05 0.130E-03 1.81 6.8 T 6 -175.4528246 -0.285047E-08 0.969E-04 1.81 9.2 T 7 -175.4528246 -0.130911E-07 0.503E-04 1.81 17.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.070 sec * total energy : -173.4120825 Eh change -0.2939030E-04 Eh gradient norm : 0.0017118 Eh/α predicted -0.1319865E-04 ( -55.09%) displ. norm : 0.3018354 α lambda -0.2634007E-04 maximum displ.: 0.1849893 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -175.4529841 -0.175453E+03 0.191E-02 1.81 0.0 T 2 -175.4529829 0.117912E-05 0.202E-02 1.81 1.0 T 3 -175.4529851 -0.219904E-05 0.132E-02 1.81 1.0 T 4 -175.4529853 -0.144138E-06 0.857E-03 1.81 1.0 T 5 -175.4529860 -0.758791E-06 0.159E-03 1.81 5.6 T 6 -175.4529861 -0.446353E-07 0.657E-04 1.81 13.5 T 7 -175.4529861 0.426525E-09 0.574E-04 1.81 15.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4121116 Eh change -0.2913744E-04 Eh gradient norm : 0.0013161 Eh/α predicted -0.1370719E-04 ( -52.96%) displ. norm : 0.3550530 α lambda -0.2657954E-04 maximum displ.: 0.2135777 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -175.4527761 -0.175453E+03 0.233E-02 1.81 0.0 T 2 -175.4527737 0.238772E-05 0.231E-02 1.81 1.0 T 3 -175.4527768 -0.308649E-05 0.167E-02 1.81 1.0 T 4 -175.4527774 -0.589960E-06 0.910E-03 1.81 1.0 T 5 -175.4527786 -0.124466E-05 0.146E-03 1.81 6.1 T 6 -175.4527786 -0.316812E-07 0.895E-04 1.81 9.9 T 7 -175.4527786 -0.123189E-07 0.606E-04 1.81 14.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4121386 Eh change -0.2697214E-04 Eh gradient norm : 0.0020398 Eh/α predicted -0.1403506E-04 ( -47.96%) displ. norm : 0.2395531 α lambda -0.2472417E-04 maximum displ.: 0.1425793 α in ANC's #1, #3, #5, ... * RMSD in coord.: 0.4973588 α energy gain -0.2083065E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0076276781035386E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010100 0.010133 0.010152 0.010244 0.010320 0.010369 0.010402 0.010432 0.010554 0.010816 0.010982 Highest eigenvalues 2.170513 2.191292 2.338831 2.508741 2.513149 2.529613 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -175.4532119 -0.175453E+03 0.151E-02 1.81 0.0 T 2 -175.4532113 0.642249E-06 0.164E-02 1.81 1.0 T 3 -175.4532126 -0.129216E-05 0.105E-02 1.81 1.0 T 4 -175.4532126 0.711134E-08 0.919E-03 1.81 1.0 T 5 -175.4532131 -0.482725E-06 0.116E-03 1.81 7.7 T 6 -175.4532131 -0.578206E-07 0.547E-04 1.81 16.2 T 7 -175.4532131 -0.159497E-08 0.440E-04 1.81 20.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.070 sec * total energy : -173.4121586 Eh change -0.2001801E-04 Eh gradient norm : 0.0014314 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0358874 α lambda -0.1044539E-04 maximum displ.: 0.0117187 α in ANC's #5, #28, #9, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -175.4532546 -0.175453E+03 0.634E-03 1.81 0.0 T 2 -175.4532542 0.441453E-06 0.109E-02 1.81 1.0 T 3 -175.4532551 -0.860745E-06 0.297E-03 1.81 3.0 T 4 -175.4532550 0.478164E-07 0.323E-03 1.81 2.7 T 5 -175.4532551 -0.645103E-07 0.117E-03 1.81 7.6 T 6 -175.4532551 -0.157228E-07 0.359E-04 1.81 24.7 T 7 -175.4532551 -0.213910E-08 0.257E-04 1.81 34.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4121709 Eh change -0.1229195E-04 Eh gradient norm : 0.0009405 Eh/α predicted -0.5750107E-05 ( -53.22%) displ. norm : 0.1708578 α lambda -0.4214247E-04 maximum displ.: 0.0548299 α in ANC's #5, #28, #13, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -175.4532582 -0.175453E+03 0.288E-02 1.82 0.0 T 2 -175.4532548 0.334787E-05 0.434E-02 1.82 1.0 T 3 -175.4532672 -0.123776E-04 0.147E-02 1.82 1.0 T 4 -175.4532667 0.477893E-06 0.130E-02 1.82 1.0 T 5 -175.4532680 -0.123721E-05 0.516E-03 1.82 1.7 T 6 -175.4532683 -0.339765E-06 0.159E-03 1.82 5.6 T 7 -175.4532683 -0.206436E-07 0.107E-03 1.82 8.3 T 8 -175.4532683 -0.125164E-07 0.420E-04 1.82 21.1 T 9 -175.4532683 -0.605496E-09 0.376E-04 1.82 23.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.070 sec * total energy : -173.4121357 Eh change 0.3520986E-04 Eh gradient norm : 0.0054503 Eh/α predicted -0.2134541E-04 (-160.62%) displ. norm : 0.0246118 α lambda -0.8036823E-04 maximum displ.: 0.0083197 α in ANC's #51, #70, #68, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -175.4534453 -0.175453E+03 0.149E-02 1.81 0.0 T 2 -175.4534394 0.587511E-05 0.317E-02 1.81 1.0 T 3 -175.4534472 -0.782410E-05 0.491E-03 1.81 1.8 T 4 -175.4534469 0.296842E-06 0.708E-03 1.81 1.3 T 5 -175.4534473 -0.409322E-06 0.105E-03 1.81 8.5 T 6 -175.4534474 -0.263601E-07 0.614E-04 1.81 14.4 T 7 -175.4534474 -0.364415E-08 0.372E-04 1.81 23.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4121885 Eh change -0.5282205E-04 Eh gradient norm : 0.0023830 Eh/α predicted -0.4020877E-04 ( -23.88%) displ. norm : 0.0274929 α lambda -0.2272838E-04 maximum displ.: 0.0118402 α in ANC's #28, #42, #38, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -175.4535206 -0.175454E+03 0.933E-03 1.81 0.0 T 2 -175.4535188 0.182795E-05 0.201E-02 1.81 1.0 T 3 -175.4535217 -0.297150E-05 0.299E-03 1.81 3.0 T 4 -175.4535217 0.395448E-08 0.340E-03 1.81 2.6 T 5 -175.4535218 -0.509065E-07 0.109E-03 1.81 8.2 T 6 -175.4535218 -0.171259E-07 0.517E-04 1.81 17.2 T 7 -175.4535218 -0.438865E-08 0.239E-04 1.81 37.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4122014 Eh change -0.1292711E-04 Eh gradient norm : 0.0007920 Eh/α predicted -0.1137500E-04 ( -12.01%) displ. norm : 0.0530137 α lambda -0.6884214E-05 maximum displ.: 0.0212501 α in ANC's #5, #13, #9, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -175.4535250 -0.175454E+03 0.637E-03 1.81 0.0 T 2 -175.4535244 0.513920E-06 0.105E-02 1.81 1.0 T 3 -175.4535254 -0.989117E-06 0.299E-03 1.81 3.0 T 4 -175.4535253 0.170600E-06 0.328E-03 1.81 2.7 T 5 -175.4535255 -0.196228E-06 0.942E-04 1.81 9.4 T 6 -175.4535255 -0.291474E-07 0.313E-04 1.81 28.4 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.070 sec * total energy : -173.4122089 Eh change -0.7479969E-05 Eh gradient norm : 0.0008925 Eh/α predicted -0.3447699E-05 ( -53.91%) displ. norm : 0.1670599 α lambda -0.1704514E-04 maximum displ.: 0.0724410 α in ANC's #5, #9, #7, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -175.4533590 -0.175453E+03 0.149E-02 1.80 0.0 T 2 -175.4533565 0.253120E-05 0.204E-02 1.81 1.0 T 3 -175.4533604 -0.394023E-05 0.894E-03 1.80 1.0 T 4 -175.4533596 0.782541E-06 0.880E-03 1.80 1.0 T 5 -175.4533606 -0.100138E-05 0.191E-03 1.80 4.6 T 6 -175.4533607 -0.848887E-07 0.713E-04 1.80 12.4 T 7 -175.4533607 -0.355072E-09 0.503E-04 1.80 17.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4122274 Eh change -0.1845993E-04 Eh gradient norm : 0.0013187 Eh/α predicted -0.8629530E-05 ( -53.25%) displ. norm : 0.2228755 α lambda -0.1772827E-04 maximum displ.: 0.0975490 α in ANC's #5, #9, #7, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -175.4532340 -0.175453E+03 0.183E-02 1.81 0.0 T 2 -175.4532334 0.578947E-06 0.194E-02 1.81 1.0 T 3 -175.4532354 -0.193377E-05 0.120E-02 1.81 1.0 T 4 -175.4532351 0.290732E-06 0.788E-03 1.81 1.1 T 5 -175.4532359 -0.774018E-06 0.276E-03 1.81 3.2 T 6 -175.4532360 -0.133445E-06 0.632E-04 1.81 14.0 T 7 -175.4532360 -0.368655E-08 0.498E-04 1.81 17.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4122437 Eh change -0.1636076E-04 Eh gradient norm : 0.0010975 Eh/α predicted -0.9060498E-05 ( -44.62%) displ. norm : 0.1445663 α lambda -0.8811890E-05 maximum displ.: 0.0703773 α in ANC's #5, #7, #9, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -175.4534494 -0.175453E+03 0.113E-02 1.80 0.0 T 2 -175.4534488 0.611452E-06 0.131E-02 1.80 1.0 T 3 -175.4534499 -0.109012E-05 0.712E-03 1.80 1.2 T 4 -175.4534499 0.622244E-07 0.608E-03 1.80 1.5 T 5 -175.4534501 -0.245558E-06 0.153E-03 1.80 5.8 T 6 -175.4534501 -0.404377E-07 0.437E-04 1.80 20.3 T 7 -175.4534501 -0.150811E-08 0.272E-04 1.80 32.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4122535 Eh change -0.9780898E-05 Eh gradient norm : 0.0007059 Eh/α predicted -0.4447796E-05 ( -54.53%) displ. norm : 0.1125200 α lambda -0.8521160E-05 maximum displ.: 0.0583107 α in ANC's #5, #7, #9, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -175.4538391 -0.175454E+03 0.877E-03 1.80 0.0 T 2 -175.4538385 0.579798E-06 0.110E-02 1.80 1.0 T 3 -175.4538397 -0.115673E-05 0.494E-03 1.80 1.8 T 4 -175.4538396 0.115209E-06 0.418E-03 1.80 2.1 T 5 -175.4538398 -0.181347E-06 0.166E-03 1.80 5.3 T 6 -175.4538398 -0.438635E-07 0.463E-04 1.80 19.2 T 7 -175.4538398 -0.155458E-08 0.265E-04 1.80 33.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4122639 Eh change -0.1038716E-04 Eh gradient norm : 0.0005842 Eh/α predicted -0.4285757E-05 ( -58.74%) displ. norm : 0.1998505 α lambda -0.1318009E-04 maximum displ.: 0.1030860 α in ANC's #5, #9, #7, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -175.4534987 -0.175453E+03 0.140E-02 1.80 0.0 T 2 -175.4534982 0.465998E-06 0.136E-02 1.80 1.0 T 3 -175.4534990 -0.793959E-06 0.986E-03 1.80 1.0 T 4 -175.4534992 -0.162591E-06 0.608E-03 1.80 1.5 T 5 -175.4534995 -0.307004E-06 0.192E-03 1.80 4.6 T 6 -175.4534995 -0.577330E-07 0.578E-04 1.80 15.4 T 7 -175.4534996 -0.166054E-08 0.423E-04 1.80 21.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4122779 Eh change -0.1404631E-04 Eh gradient norm : 0.0009224 Eh/α predicted -0.6709614E-05 ( -52.23%) displ. norm : 0.1787047 α lambda -0.8656786E-05 maximum displ.: 0.0930559 α in ANC's #5, #9, #7, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -175.4533540 -0.175453E+03 0.122E-02 1.80 0.0 T 2 -175.4533534 0.540499E-06 0.125E-02 1.80 1.0 T 3 -175.4533542 -0.712502E-06 0.974E-03 1.80 1.0 T 4 -175.4533543 -0.111923E-06 0.495E-03 1.80 1.8 T 5 -175.4533546 -0.358493E-06 0.183E-03 1.80 4.9 T 6 -175.4533547 -0.477355E-07 0.521E-04 1.80 17.0 T 7 -175.4533547 -0.100411E-08 0.302E-04 1.80 29.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4122868 Eh change -0.8832660E-05 Eh gradient norm : 0.0008315 Eh/α predicted -0.4393800E-05 ( -50.26%) displ. norm : 0.1241624 α lambda -0.6423566E-05 maximum displ.: 0.0649389 α in ANC's #5, #9, #6, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -175.4534343 -0.175453E+03 0.871E-03 1.80 0.0 T 2 -175.4534332 0.107782E-05 0.789E-03 1.80 1.1 T 3 -175.4534340 -0.801783E-06 0.675E-03 1.80 1.3 T 4 -175.4534345 -0.441662E-06 0.436E-03 1.80 2.0 T 5 -175.4534349 -0.404232E-06 0.116E-03 1.80 7.7 T 6 -175.4534349 -0.418229E-07 0.540E-04 1.80 16.4 T 7 -175.4534349 -0.570438E-08 0.258E-04 1.80 34.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4122937 Eh change -0.6974895E-05 Eh gradient norm : 0.0006370 Eh/α predicted -0.3235105E-05 ( -53.62%) displ. norm : 0.1310955 α lambda -0.7319469E-05 maximum displ.: 0.0669094 α in ANC's #5, #9, #6, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -175.4533845 -0.175453E+03 0.989E-03 1.80 0.0 T 2 -175.4533820 0.249123E-05 0.116E-02 1.80 1.0 T 3 -175.4533853 -0.329491E-05 0.564E-03 1.80 1.6 T 4 -175.4533851 0.183182E-06 0.439E-03 1.80 2.0 T 5 -175.4533855 -0.427295E-06 0.989E-04 1.80 9.0 T 6 -175.4533856 -0.358277E-07 0.550E-04 1.80 16.1 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.070 sec * total energy : -173.4123015 Eh change -0.7710209E-05 Eh gradient norm : 0.0005400 Eh/α predicted -0.3691673E-05 ( -52.12%) displ. norm : 0.1045210 α lambda -0.6332107E-05 maximum displ.: 0.0485047 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -175.4534445 -0.175453E+03 0.918E-03 1.80 0.0 T 2 -175.4534434 0.110937E-05 0.129E-02 1.80 1.0 T 3 -175.4534451 -0.170444E-05 0.432E-03 1.80 2.1 T 4 -175.4534449 0.196235E-06 0.366E-03 1.80 2.4 T 5 -175.4534452 -0.227812E-06 0.136E-03 1.80 6.5 T 6 -175.4534452 -0.242263E-07 0.480E-04 1.80 18.5 T 7 -175.4534452 -0.213552E-08 0.225E-04 1.80 39.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4123086 Eh change -0.7121528E-05 Eh gradient norm : 0.0006676 Eh/α predicted -0.3183151E-05 ( -55.30%) displ. norm : 0.1262341 α lambda -0.7614168E-05 maximum displ.: 0.0591712 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -175.4535624 -0.175454E+03 0.112E-02 1.81 0.0 T 2 -175.4535609 0.144906E-05 0.176E-02 1.81 1.0 T 3 -175.4535630 -0.212516E-05 0.520E-03 1.81 1.7 T 4 -175.4535625 0.503787E-06 0.565E-03 1.81 1.6 T 5 -175.4535631 -0.531325E-06 0.130E-03 1.81 6.9 T 6 -175.4535631 -0.355073E-07 0.481E-04 1.81 18.4 T 7 -175.4535631 -0.251782E-08 0.271E-04 1.81 32.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4123173 Eh change -0.8728241E-05 Eh gradient norm : 0.0008418 Eh/α predicted -0.3835129E-05 ( -56.06%) displ. norm : 0.1580435 α lambda -0.8772893E-05 maximum displ.: 0.0759066 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -175.4534648 -0.175453E+03 0.130E-02 1.81 0.0 T 2 -175.4534638 0.104792E-05 0.192E-02 1.81 1.0 T 3 -175.4534653 -0.153878E-05 0.663E-03 1.81 1.3 T 4 -175.4534651 0.231816E-06 0.656E-03 1.81 1.4 T 5 -175.4534654 -0.303892E-06 0.128E-03 1.81 6.9 T 6 -175.4534654 -0.317382E-07 0.510E-04 1.81 17.4 T 7 -175.4534654 -0.948461E-09 0.283E-04 1.81 31.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4123269 Eh change -0.9643115E-05 Eh gradient norm : 0.0008319 Eh/α predicted -0.4437438E-05 ( -53.98%) displ. norm : 0.1506472 α lambda -0.7706871E-05 maximum displ.: 0.0737375 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -175.4535281 -0.175454E+03 0.115E-02 1.81 0.0 T 2 -175.4535273 0.861152E-06 0.168E-02 1.81 1.0 T 3 -175.4535285 -0.126991E-05 0.608E-03 1.81 1.5 T 4 -175.4535283 0.227867E-06 0.508E-03 1.81 1.7 T 5 -175.4535286 -0.295376E-06 0.102E-03 1.81 8.7 T 6 -175.4535286 -0.237783E-07 0.377E-04 1.81 23.5 T 7 -175.4535286 -0.166202E-08 0.250E-04 1.81 35.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.070 sec * total energy : -173.4123353 Eh change -0.8329442E-05 Eh gradient norm : 0.0006659 Eh/α predicted -0.3896412E-05 ( -53.22%) displ. norm : 0.1364786 α lambda -0.6378850E-05 maximum displ.: 0.0662043 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -175.4535098 -0.175454E+03 0.935E-03 1.81 0.0 T 2 -175.4535097 0.421216E-07 0.904E-03 1.81 1.0 T 3 -175.4535099 -0.205889E-06 0.653E-03 1.81 1.4 T 4 -175.4535099 -0.212819E-08 0.255E-03 1.81 3.5 T 5 -175.4535100 -0.111346E-06 0.168E-03 1.81 5.3 T 6 -175.4535101 -0.250302E-07 0.267E-04 1.81 33.2 T 7 -175.4535101 -0.394124E-09 0.229E-04 1.81 38.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4123424 Eh change -0.7163149E-05 Eh gradient norm : 0.0005474 Eh/α predicted -0.3219053E-05 ( -55.06%) displ. norm : 0.1413053 α lambda -0.6131751E-05 maximum displ.: 0.0721581 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -175.4535437 -0.175454E+03 0.947E-03 1.81 0.0 T 2 -175.4535437 -0.384347E-08 0.791E-03 1.81 1.1 T 3 -175.4535438 -0.117631E-06 0.730E-03 1.81 1.2 T 4 -175.4535441 -0.267051E-06 0.367E-03 1.81 2.4 T 5 -175.4535442 -0.116313E-06 0.204E-03 1.81 4.3 T 6 -175.4535442 -0.365889E-07 0.375E-04 1.81 23.7 T 7 -175.4535442 -0.569656E-09 0.326E-04 1.81 27.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.070 sec * total energy : -173.4123491 Eh change -0.6674908E-05 Eh gradient norm : 0.0005025 Eh/α predicted -0.3095809E-05 ( -53.62%) displ. norm : 0.1524502 α lambda -0.5140541E-05 maximum displ.: 0.0804976 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -175.4533693 -0.175453E+03 0.977E-03 1.81 0.0 T 2 -175.4533685 0.734428E-06 0.834E-03 1.81 1.1 T 3 -175.4533688 -0.263875E-06 0.886E-03 1.81 1.0 T 4 -175.4533695 -0.738880E-06 0.483E-03 1.81 1.8 T 5 -175.4533702 -0.654009E-06 0.246E-03 1.81 3.6 T 6 -175.4533703 -0.790739E-07 0.477E-04 1.81 18.6 T 7 -175.4533703 -0.340094E-09 0.366E-04 1.81 24.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4123549 Eh change -0.5770599E-05 Eh gradient norm : 0.0005116 Eh/α predicted -0.2598399E-05 ( -54.97%) displ. norm : 0.1808055 α lambda -0.5619550E-05 maximum displ.: 0.0955243 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -175.4533773 -0.175453E+03 0.113E-02 1.80 0.0 T 2 -175.4533760 0.135918E-05 0.116E-02 1.81 1.0 T 3 -175.4533780 -0.208059E-05 0.797E-03 1.80 1.1 T 4 -175.4533778 0.215767E-06 0.645E-03 1.80 1.4 T 5 -175.4533785 -0.694135E-06 0.254E-03 1.80 3.5 T 6 -175.4533787 -0.136538E-06 0.504E-04 1.80 17.6 T 7 -175.4533787 -0.233160E-08 0.324E-04 1.80 27.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4123619 Eh change -0.7027414E-05 Eh gradient norm : 0.0005650 Eh/α predicted -0.2852385E-05 ( -59.41%) displ. norm : 0.3647057 α lambda -0.1035836E-04 maximum displ.: 0.1920187 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -175.4528491 -0.175453E+03 0.219E-02 1.80 0.0 T 2 -175.4528449 0.426340E-05 0.212E-02 1.80 1.0 T 3 -175.4528500 -0.514340E-05 0.158E-02 1.80 1.0 T 4 -175.4528504 -0.413676E-06 0.118E-02 1.80 1.0 T 5 -175.4528524 -0.199277E-05 0.402E-03 1.80 2.2 T 6 -175.4528528 -0.349105E-06 0.864E-04 1.80 10.3 T 7 -175.4528528 -0.750583E-08 0.538E-04 1.80 16.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4123750 Eh change -0.1310338E-04 Eh gradient norm : 0.0011094 Eh/α predicted -0.5485979E-05 ( -58.13%) displ. norm : 0.4909902 α lambda -0.1492692E-04 maximum displ.: 0.2545333 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -175.4527180 -0.175453E+03 0.285E-02 1.80 0.0 T 2 -175.4527122 0.579436E-05 0.273E-02 1.80 1.0 T 3 -175.4527186 -0.640483E-05 0.195E-02 1.80 1.0 T 4 -175.4527203 -0.174202E-05 0.105E-02 1.80 1.0 T 5 -175.4527220 -0.164297E-05 0.393E-03 1.80 2.3 T 6 -175.4527222 -0.257565E-06 0.980E-04 1.80 9.1 T 7 -175.4527223 -0.137111E-07 0.632E-04 1.80 14.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4123920 Eh change -0.1701934E-04 Eh gradient norm : 0.0015158 Eh/α predicted -0.8265569E-05 ( -51.43%) displ. norm : 0.5212549 α lambda -0.1831688E-04 maximum displ.: 0.2652995 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -175.4524212 -0.175452E+03 0.302E-02 1.80 0.0 T 2 -175.4524174 0.385923E-05 0.291E-02 1.80 1.0 T 3 -175.4524215 -0.413974E-05 0.202E-02 1.80 1.0 T 4 -175.4524231 -0.158030E-05 0.574E-03 1.80 1.5 T 5 -175.4524239 -0.765849E-06 0.234E-03 1.80 3.8 T 6 -175.4524239 -0.678896E-07 0.707E-04 1.80 12.5 T 7 -175.4524239 -0.210429E-08 0.811E-04 1.80 10.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4124175 Eh change -0.2549702E-04 Eh gradient norm : 0.0018318 Eh/α predicted -0.1026870E-04 ( -59.73%) displ. norm : 0.9713577 α lambda -0.5051800E-04 maximum displ.: 0.4797806 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -175.4526668 -0.175453E+03 0.558E-02 1.80 0.0 T 2 -175.4526589 0.789666E-05 0.546E-02 1.80 1.0 T 3 -175.4526675 -0.857505E-05 0.381E-02 1.80 1.0 T 4 -175.4526710 -0.348773E-05 0.130E-02 1.80 1.0 T 5 -175.4526729 -0.195109E-05 0.317E-03 1.80 2.8 T 6 -175.4526731 -0.146797E-06 0.198E-03 1.80 4.5 T 7 -175.4526731 -0.197351E-07 0.104E-03 1.80 8.5 T 8 -175.4526731 -0.546152E-08 0.513E-04 1.80 17.3 T 9 -175.4526731 -0.501157E-08 0.326E-04 1.80 27.2 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.070 sec * total energy : -173.4124792 Eh change -0.6163970E-04 Eh gradient norm : 0.0020386 Eh/α predicted -0.3585602E-04 ( -41.83%) displ. norm : 0.6998097 α lambda -0.4406581E-04 maximum displ.: 0.3525968 α in ANC's #5, #6, #1, ... * RMSD in coord.: 0.4523803 α energy gain -0.3405999E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0011407710280990E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010035 0.010076 0.010099 0.010185 0.010219 0.010302 0.010354 0.010381 0.010497 0.010749 0.010938 Highest eigenvalues 2.168351 2.183635 2.338914 2.510255 2.512562 2.525513 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -175.4498513 -0.175450E+03 0.407E-02 1.80 0.0 T 2 -175.4498495 0.174617E-05 0.363E-02 1.80 1.0 T 3 -175.4498507 -0.119459E-05 0.306E-02 1.80 1.0 T 4 -175.4498537 -0.296109E-05 0.753E-03 1.80 1.2 T 5 -175.4498543 -0.579070E-06 0.257E-03 1.80 3.4 T 6 -175.4498543 -0.598444E-07 0.132E-03 1.80 6.7 T 7 -175.4498543 -0.115513E-07 0.712E-04 1.80 12.5 T 8 -175.4498544 -0.121497E-08 0.301E-04 1.80 29.5 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.070 sec * total energy : -173.4124926 Eh change -0.1346216E-04 Eh gradient norm : 0.0045141 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0277883 α lambda -0.5412748E-04 maximum displ.: 0.0077684 α in ANC's #31, #22, #17, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -175.4527165 -0.175453E+03 0.768E-03 1.79 0.0 T 2 -175.4527167 -0.192001E-06 0.850E-03 1.79 1.0 T 3 -175.4527171 -0.412864E-06 0.504E-03 1.79 1.8 T 4 -175.4527171 -0.405544E-08 0.334E-03 1.79 2.7 T 5 -175.4527172 -0.891327E-07 0.150E-03 1.79 5.9 T 6 -175.4527172 -0.228692E-07 0.440E-04 1.79 20.2 T 7 -175.4527172 -0.288307E-08 0.213E-04 1.79 41.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4125273 Eh change -0.3469803E-04 Eh gradient norm : 0.0015891 Eh/α predicted -0.2719049E-04 ( -21.64%) displ. norm : 0.0623780 α lambda -0.2567943E-04 maximum displ.: 0.0176508 α in ANC's #22, #17, #31, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -175.4553477 -0.175455E+03 0.240E-02 1.80 0.0 T 2 -175.4553332 0.145025E-04 0.518E-02 1.80 1.0 T 3 -175.4553533 -0.200730E-04 0.778E-03 1.80 1.1 T 4 -175.4553528 0.431646E-06 0.111E-02 1.80 1.0 T 5 -175.4553535 -0.677055E-06 0.258E-03 1.80 3.4 T 6 -175.4553537 -0.136257E-06 0.116E-03 1.80 7.6 T 7 -175.4553537 -0.743907E-08 0.646E-04 1.80 13.7 T 8 -175.4553537 -0.497161E-08 0.282E-04 1.80 31.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.070 sec * total energy : -173.4125010 Eh change 0.2637364E-04 Eh gradient norm : 0.0043740 Eh/α predicted -0.1287129E-04 (-148.80%) displ. norm : 0.0300622 α lambda -0.6260055E-04 maximum displ.: 0.0093257 α in ANC's #68, #31, #22, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -175.4553559 -0.175455E+03 0.145E-02 1.80 0.0 T 2 -175.4553505 0.548452E-05 0.314E-02 1.80 1.0 T 3 -175.4553577 -0.728357E-05 0.447E-03 1.80 2.0 T 4 -175.4553576 0.118110E-06 0.641E-03 1.80 1.4 T 5 -175.4553578 -0.213190E-06 0.128E-03 1.80 6.9 T 6 -175.4553579 -0.478154E-07 0.448E-04 1.80 19.8 T 7 -175.4553579 -0.114863E-08 0.362E-04 1.80 24.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.070 sec * total energy : -173.4125401 Eh change -0.3916869E-04 Eh gradient norm : 0.0024743 Eh/α predicted -0.3134257E-04 ( -19.98%) displ. norm : 0.0169407 α lambda -0.2067677E-04 maximum displ.: 0.0064532 α in ANC's #17, #22, #68, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -175.4535978 -0.175454E+03 0.643E-03 1.79 0.0 T 2 -175.4535971 0.686648E-06 0.125E-02 1.79 1.0 T 3 -175.4535982 -0.108587E-05 0.249E-03 1.79 3.6 T 4 -175.4535982 0.260567E-07 0.295E-03 1.79 3.0 T 5 -175.4535982 -0.471015E-07 0.627E-04 1.79 14.1 T 6 -175.4535983 -0.432655E-08 0.356E-04 1.79 24.9 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.070 sec * total energy : -173.4125517 Eh change -0.1152738E-04 Eh gradient norm : 0.0005314 Eh/α predicted -0.1034179E-04 ( -10.29%) displ. norm : 0.0427495 α lambda -0.5320040E-05 maximum displ.: 0.0188747 α in ANC's #17, #22, #31, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -175.4531976 -0.175453E+03 0.556E-03 1.79 0.0 T 2 -175.4531976 0.718987E-08 0.489E-03 1.79 1.8 T 3 -175.4531976 -0.370194E-07 0.407E-03 1.79 2.2 T 4 -175.4531977 -0.540022E-07 0.195E-03 1.79 4.6 T 5 -175.4531977 -0.268790E-07 0.569E-04 1.79 15.6 T 6 -175.4531977 -0.405419E-08 0.254E-04 1.79 35.0 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.070 sec * total energy : -173.4125583 Eh change -0.6629901E-05 Eh gradient norm : 0.0006418 Eh/α predicted -0.2663998E-05 ( -59.82%) displ. norm : 0.1466910 α lambda -0.1559910E-04 maximum displ.: 0.0681872 α in ANC's #17, #22, #26, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -175.4524898 -0.175452E+03 0.187E-02 1.79 0.0 T 2 -175.4524895 0.269927E-06 0.177E-02 1.79 1.0 T 3 -175.4524903 -0.786709E-06 0.138E-02 1.79 1.0 T 4 -175.4524906 -0.337989E-06 0.734E-03 1.79 1.2 T 5 -175.4524911 -0.468352E-06 0.279E-03 1.79 3.2 T 6 -175.4524912 -0.850136E-07 0.857E-04 1.79 10.4 T 7 -175.4524912 -0.332994E-08 0.459E-04 1.79 19.4 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.070 sec * total energy : -173.4125723 Eh change -0.1400477E-04 Eh gradient norm : 0.0008423 Eh/α predicted -0.7877542E-05 ( -43.75%) displ. norm : 0.0629748 α lambda -0.4598319E-05 maximum displ.: 0.0323295 α in ANC's #17, #22, #26, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -175.4526865 -0.175453E+03 0.740E-03 1.79 0.0 T 2 -175.4526864 0.105763E-06 0.651E-03 1.79 1.4 T 3 -175.4526864 0.508768E-07 0.706E-03 1.79 1.3 T 4 -175.4526866 -0.206672E-06 0.211E-03 1.79 4.2 T 5 -175.4526866 -0.678396E-07 0.674E-04 1.79 13.2 T 6 -175.4526866 -0.531608E-08 0.246E-04 1.79 36.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.070 sec * total energy : -173.4125777 Eh change -0.5396672E-05 Eh gradient norm : 0.0007104 Eh/α predicted -0.2309561E-05 ( -57.20%) displ. norm : 0.1243449 α lambda -0.8930574E-05 maximum displ.: 0.0648378 α in ANC's #17, #22, #7, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -175.4529367 -0.175453E+03 0.136E-02 1.79 0.0 T 2 -175.4529366 0.100612E-06 0.111E-02 1.79 1.0 T 3 -175.4529365 0.131877E-06 0.110E-02 1.79 1.0 T 4 -175.4529369 -0.453665E-06 0.451E-03 1.79 2.0 T 5 -175.4529371 -0.158982E-06 0.127E-03 1.79 7.0 T 6 -175.4529371 -0.217640E-07 0.305E-04 1.79 29.1 T 7 -175.4529371 0.379174E-09 0.336E-04 1.79 26.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4125871 Eh change -0.9373637E-05 Eh gradient norm : 0.0005119 Eh/α predicted -0.4502849E-05 ( -51.96%) displ. norm : 0.0914664 α lambda -0.5884539E-05 maximum displ.: 0.0480248 α in ANC's #17, #7, #22, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -175.4530678 -0.175453E+03 0.102E-02 1.79 0.0 T 2 -175.4530673 0.521387E-06 0.117E-02 1.79 1.0 T 3 -175.4530681 -0.803898E-06 0.590E-03 1.79 1.5 T 4 -175.4530681 0.576783E-07 0.537E-03 1.79 1.7 T 5 -175.4530683 -0.185237E-06 0.869E-04 1.79 10.2 T 6 -175.4530683 -0.193373E-07 0.360E-04 1.79 24.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.070 sec * total energy : -173.4125927 Eh change -0.5594710E-05 Eh gradient norm : 0.0005128 Eh/α predicted -0.2955613E-05 ( -47.17%) displ. norm : 0.0758060 α lambda -0.4502664E-05 maximum displ.: 0.0382607 α in ANC's #17, #7, #6, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -175.4531818 -0.175453E+03 0.805E-03 1.79 0.0 T 2 -175.4531815 0.273120E-06 0.966E-03 1.79 1.0 T 3 -175.4531821 -0.619626E-06 0.425E-03 1.79 2.1 T 4 -175.4531821 -0.815936E-08 0.161E-03 1.79 5.5 T 5 -175.4531822 -0.559835E-07 0.168E-03 1.79 5.3 T 6 -175.4531822 -0.158889E-07 0.302E-04 1.79 29.4 T 7 -175.4531822 -0.499796E-09 0.287E-04 1.79 30.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.070 sec * total energy : -173.4125962 Eh change -0.3548799E-05 Eh gradient norm : 0.0006144 Eh/α predicted -0.2261123E-05 ( -36.28%) displ. norm : 0.0560347 α lambda -0.3452615E-05 maximum displ.: 0.0278574 α in ANC's #17, #7, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 103 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0527094 Eh -33.0757 kcal/mol total RMSD : 1.9616614 a0 1.0381 Å total power (kW/mol): -1.3435788 (step) -7.0889 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 19.522 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.992 sec ( 5.083%) ANC generation ... 0 min, 0.055 sec ( 0.284%) coordinate transformation ... 0 min, 0.010 sec ( 0.050%) single point calculation ... 0 min, 18.352 sec ( 94.010%) optimization log ... 0 min, 0.047 sec ( 0.239%) hessian update ... 0 min, 0.008 sec ( 0.041%) rational function ... 0 min, 0.037 sec ( 0.192%) ================ final structure: ================ 127 xtb: 6.5.1 (b24c23e) N -2.79285749910035 -4.12144961942675 2.23586367148171 C -1.96418282984212 -5.14485208476648 1.65265065298741 C -2.11807765013090 -6.45158623510170 2.44570952347655 N -3.46670150032577 -6.57743817267753 2.99566303006339 C -4.46499499007920 -6.78508545038768 1.94778789420866 C -5.85365012324514 -6.46582744339232 2.49752041628782 N -5.81355142189604 -5.16729850581755 3.13968254947818 Mo -4.01684194324170 -4.55507593448321 3.77851366135729 N -3.63514690150697 -5.61635158981474 5.43482753818875 C -4.07732300765459 -6.98161455125730 5.34437024701713 C -3.53714896664173 -7.62013345795600 4.03290893483644 H -5.17443805838612 -6.98268092348969 5.30935815690806 H -3.78300080706656 -7.58433105800915 6.21087920693476 H -4.18607652416207 -8.44245764082644 3.71928342446889 H -2.54043205129043 -8.03216725448108 4.20401170170091 H -6.56409886114076 -6.48565190529315 1.65899784487681 H -6.15375234581694 -7.25585199254960 3.20636400241330 H -4.25682376333516 -6.08566915301977 1.13258899716224 H -4.43310278935502 -7.81099366897714 1.55382715817224 H -0.89756842453636 -4.86487595390796 1.64992000521881 H -2.24385337603397 -5.32342881673405 0.60012371900574 H -1.42063291806969 -6.42732725589128 3.28801270042165 H -1.86124708442540 -7.30637131640865 1.80383002717415 C -4.15969707615804 3.50368157801746 2.71027916142922 C -4.79068878559670 3.05336216516150 1.39711848379046 C -5.96414349550087 2.10071462969796 1.61725866273069 O -5.54782000333439 0.86372592994030 2.22682076344441 C -5.11475852609152 -0.11120895500253 1.38872776268615 O -5.15296878128959 -0.04168371074647 0.17386039353341 N -4.65484969459292 -1.14154262608903 2.10163094914837 C -4.27320243585801 -2.41610248982631 1.57487665167035 C -2.76120905382434 -2.76764423522154 1.69208469907960 C -2.07126705489318 -2.55237952117629 0.32418230022176 C -0.60458306200558 -2.14829080829667 0.45947445724516 C -0.48087102577595 -0.77183932646097 1.12422110699189 C -1.59701022958621 -0.55068132053635 2.15850496466738 C -2.06917250727564 -1.87315450638251 2.74408787705822 C -7.67119857468596 -0.03008783386235 10.69663492046399 C -8.17954199225049 -0.91631792320069 9.56494240776722 C -7.06334444233079 -1.23734211088494 8.57765586912424 O -7.59770857852833 -2.05315834067088 7.51767893306872 C -6.78720806980498 -2.94151526840661 6.93205767799213 O -5.61099907108973 -3.10874825353848 7.20959910577029 N -7.46444428308742 -3.64927915515651 6.00384257636425 C -6.83674313193663 -4.68972766772024 5.23278522420630 C -7.06971911586355 -4.64789127893018 3.69615897453805 C -8.35572718137567 -5.43725361173558 3.35787895302803 C -8.96236652158025 -4.99794047611252 2.02647599143111 C -9.52653274051053 -3.57694096303240 2.13886672691654 C -8.72254207342342 -2.74555656644900 3.14922268699395 C -7.26532141059952 -3.19497232316503 3.20231285034060 C -1.35660208730656 2.92730854107572 7.43324692236922 C -2.12779910726110 1.62032502846575 7.28382498910998 C -1.35373884475950 0.61906464239100 6.43557916788667 O -2.13821087444188 -0.57925461328790 6.28978819924950 C -1.46941288847907 -1.70520533611840 5.95465307307870 O -0.27684777013036 -1.74167109712859 5.70785309109000 N -2.29521459026688 -2.76153347454578 5.96275436069110 C -1.90261961797580 -4.03606504821387 5.43432888033515 C -2.44621182398279 -5.26615539491734 6.20392622312286 C -2.86332050688250 -4.93934106974087 7.65524989001527 C -1.72861626128330 -4.37005671098240 8.51477096026344 C -0.36519055640934 -4.94925300889841 8.12140714140458 C -0.54243601650368 -6.35578479709517 7.56604739305437 C -1.33660293192668 -6.35484540722699 6.25167289675103 H -4.87591315809332 4.07236514551571 3.29663858892386 H -3.29167787089194 4.12627962690602 2.51501833536959 H -3.84604812304586 2.63913298682714 3.29453566899713 H -4.04889421526811 2.54623290079092 0.77534976992240 H -5.16192647690495 3.91705156983657 0.84620797187994 H -6.45121562085727 1.86781188731834 0.66520920711551 H -6.68579836676542 2.51936538639211 2.32065823773096 H -4.77035396072970 -1.13628542502999 3.11951229726928 H -4.61486728421936 -2.49402083274066 0.53330650596886 H -4.74003680458536 -3.17991611082007 2.21755284329082 H -2.17000522839692 -3.43782532832726 -0.30438081629495 H -2.59928315733132 -1.74083521986135 -0.18346613900832 H -0.14306171582632 -2.12108131461396 -0.52718255364147 H -0.07152653588266 -2.89309857806176 1.05293027751112 H 0.49091311036937 -0.69644467777642 1.61319361521496 H -0.53646983592608 0.01114473660137 0.36810353037847 H -2.44431872034472 -0.04429246942340 1.69157605395727 H -1.23575857435608 0.09694862866425 2.96201578517058 H -1.19256460690060 -2.40121032977365 3.14521307117129 H -2.78910291254852 -1.73248669732372 3.53863781487803 H -7.29088483161464 0.90871166406105 10.30322604508736 H -6.87120230632842 -0.52670992381564 11.23936259421659 H -8.48113600557691 0.18335053170050 11.38680843199861 H -8.98406707744385 -0.41591324944554 9.02523211133274 H -8.57006556051906 -1.85223204834164 9.96652846973692 H -6.24175420292578 -1.78193695288913 9.05509317896037 H -6.65504702463264 -0.32558686631180 8.12584406328375 H -8.45504074939390 -3.48165595832228 5.94486373751830 H -7.14676199021319 -5.67018234759423 5.62269946048286 H -5.75555247038046 -4.52962146787851 5.35485140094550 H -8.16956941808045 -6.50943897291053 3.36117354853897 H -9.08422518346341 -5.23999302367064 4.14623350899125 H -9.75458806325737 -5.68762404971350 1.73782993007372 H -8.19534518055159 -5.02790294629626 1.25064139973944 H -9.49436081016352 -3.09811595110333 1.16000476452661 H -10.56845292503154 -3.61257350131772 2.45530724749313 H -9.17423315743768 -2.82021229763500 4.13875810314974 H -8.75064594286810 -1.68960254070432 2.86981545830613 H -6.69093626559390 -2.54488032132896 3.85130868859490 H -6.86368560592301 -3.11872904901636 2.18576166592275 H -1.92946155000598 3.62289443341542 8.03802541745219 H -1.17787230960124 3.37528528426774 6.45967099941916 H -0.39994734799419 2.74860998304989 7.91541313813669 H -2.31403161426878 1.17435873399456 8.26194125585801 H -3.09442957337999 1.79702802217153 6.80774297987372 H -0.39523512468436 0.35573135448317 6.89451944325721 H -1.15332455204510 1.02029021817696 5.43460436158569 H -3.28389670117786 -2.57387836505536 5.91365258613704 H -0.80692603061447 -4.02750957972511 5.37991669849432 H -2.33664909596784 -4.14155860929747 4.40959710736690 H -3.70336657677789 -4.24339332920005 7.62900619349140 H -3.22780702546239 -5.87019520183079 8.09539740177169 H -1.70610401318261 -3.28264352268294 8.42294230515357 H -1.94258694188529 -4.60451418677616 9.55805127543023 H 0.28974968095907 -4.97412254478239 8.99171824395335 H 0.11132175124242 -4.31063197873265 7.37431586702990 H -1.06365738183981 -6.95720352647880 8.31128433222540 H 0.42998544629974 -6.81489994193836 7.38809429979110 H -1.76766308977438 -7.34708076738918 6.13383920137495 H -0.65016175917534 -6.19469018166617 5.41447358942120 N -4.49012362534303 -2.91677260089555 4.36334132289247 N -4.80736710319654 -1.81611960492183 4.58766072195470 Bond Distances (Angstroems) --------------------------- N1-C2=1.4402 N1-Mo8=2.0164 N1-C32=1.4593 C2-N1=1.4402 C2-C3=1.5363 C2-H20=1.1028 C2-H21=1.1036 C3-C2=1.5363 C3-N4=1.4619 C3-H22=1.0938 C3-H23=1.0994 N4-C3=1.4619 N4-C5=1.4621 N4-Mo8=2.2373 N4-C11=1.4724 C5-N4=1.4621 C5-C6=1.5273 C5-H18=1.0941 C5-H19=1.0994 C6-C5=1.5273 C6-N7=1.4492 C6-H16=1.0992 C6-H17=1.1030 N7-C6=1.4492 N7-Mo8=2.0028 N7-C46=1.4688 Mo8-N1=2.0164 Mo8-N4=2.2373 Mo8-N7=2.0028 Mo8-N9=2.0038 Mo8-C59=2.7351 Mo8-H75=2.2024 Mo8-H115=1.8418 Mo8-N126=1.8028 N9-Mo8=2.0038 N9-C10=1.4379 N9-C60=1.4587 C10-N9=1.4379 C10-C11=1.5555 C10-H12=1.0977 C10-H13=1.0958 C11-N4=1.4724 C11-C10=1.5555 C11-H14=1.0935 C11-H15=1.0920 H12-C10=1.0977 H13-C10=1.0958 H14-C11=1.0935 H15-C11=1.0920 H16-C6=1.0992 H17-C6=1.1030 H18-C5=1.0941 H19-C5=1.0994 H20-C2=1.1028 H21-C2=1.1036 H22-C3=1.0938 H23-C3=1.0994 C24-C25=1.5249 C24-H66=1.0864 C24-H67=1.0859 C24-H68=1.0896 C25-C24=1.5249 C25-C26=1.5274 C25-H69=1.0927 C25-H70=1.0896 C26-C25=1.5274 C26-O27=1.4405 C26-H71=1.0945 C26-H72=1.0912 O27-C26=1.4405 O27-C28=1.3566 C28-O27=1.3566 C28-O29=1.2175 C28-N30=1.3347 O29-C28=1.2175 N30-C28=1.3347 N30-C31=1.4310 N30-H73=1.0244 C31-N30=1.4310 C31-C32=1.5567 C31-H74=1.0989 C31-H75=1.1020 C32-N1=1.4593 C32-C31=1.5567 C32-C33=1.5471 C32-C37=1.5446 C33-C32=1.5471 C33-C34=1.5273 C33-H76=1.0903 C33-H77=1.0932 C34-C33=1.5273 C34-C35=1.5336 C34-H78=1.0896 C34-H79=1.0914 C35-C34=1.5336 C35-C36=1.5377 C35-H80=1.0905 C35-H81=1.0899 C36-C35=1.5377 C36-C37=1.5214 C36-H82=1.0920 C36-H83=1.0934 C37-C32=1.5446 C37-C36=1.5214 C37-H84=1.0992 C37-H85=1.0814 C38-C39=1.5246 C38-H86=1.0866 C38-H87=1.0868 C38-H88=1.0853 C39-C38=1.5246 C39-C40=1.5244 C39-H89=1.0904 C39-H90=1.0907 C40-C39=1.5244 C40-O41=1.4404 C40-H91=1.0952 C40-H92=1.0964 O41-C40=1.4404 O41-C42=1.3376 C42-O41=1.3376 C42-O43=1.2200 C42-N44=1.3495 O43-C42=1.2200 N44-C42=1.3495 N44-C45=1.4391 N44-H93=1.0064 C45-N44=1.4391 C45-C46=1.5548 C45-H94=1.0997 C45-H95=1.0998 C46-N7=1.4688 C46-C45=1.5548 C46-C47=1.5464 C46-C51=1.5470 C47-C46=1.5464 C47-C48=1.5276 C47-H96=1.0882 C47-H97=1.0914 C48-C47=1.5276 C48-C49=1.5330 C48-H98=1.0893 C48-H99=1.0914 C49-C48=1.5330 C49-C50=1.5357 C49-H100=1.0902 C49-H101=1.0895 C50-C49=1.5357 C50-C51=1.5259 C50-H102=1.0903 C50-H103=1.0927 C51-C46=1.5470 C51-C50=1.5259 C51-H104=1.0834 C51-H105=1.0957 C52-C53=1.5249 C52-H106=1.0852 C52-H107=1.0865 C52-H108=1.0861 C53-C52=1.5249 C53-C54=1.5236 C53-H109=1.0910 C53-H110=1.0919 C54-C53=1.5236 C54-O55=1.4397 C54-H111=1.0949 C54-H112=1.0969 O55-C54=1.4397 O55-C56=1.3518 C56-O55=1.3518 C56-O57=1.2184 C56-N58=1.3408 O57-C56=1.2184 N58-C56=1.3408 N58-C59=1.4345 N58-H113=1.0075 C59-Mo8=2.7351 C59-N58=1.4345 C59-C60=1.5495 C59-H114=1.0971 C59-H115=1.1178 C60-N9=1.4587 C60-C59=1.5495 C60-C61=1.5450 C60-C65=1.5552 C61-C60=1.5450 C61-C62=1.5331 C61-H116=1.0912 C61-H117=1.0923 C62-C61=1.5331 C62-C63=1.5327 C62-H118=1.0915 C62-H119=1.0905 C63-C62=1.5327 C63-C64=1.5226 C63-H120=1.0895 C63-H121=1.0923 C64-C63=1.5226 C64-C65=1.5357 C64-H122=1.0903 C64-H123=1.0900 C65-C60=1.5552 C65-C64=1.5357 C65-H124=1.0882 C65-H125=1.0944 H66-C24=1.0864 H67-C24=1.0859 H68-C24=1.0896 H69-C25=1.0927 H70-C25=1.0896 H71-C26=1.0945 H72-C26=1.0912 H73-N30=1.0244 H74-C31=1.0989 H75-Mo8=2.2024 H75-C31=1.1020 H76-C33=1.0903 H77-C33=1.0932 H78-C34=1.0896 H79-C34=1.0914 H80-C35=1.0905 H81-C35=1.0899 H82-C36=1.0920 H83-C36=1.0934 H84-C37=1.0992 H85-C37=1.0814 H86-C38=1.0866 H87-C38=1.0868 H88-C38=1.0853 H89-C39=1.0904 H90-C39=1.0907 H91-C40=1.0952 H92-C40=1.0964 H93-N44=1.0064 H94-C45=1.0997 H95-C45=1.0998 H96-C47=1.0882 H97-C47=1.0914 H98-C48=1.0893 H99-C48=1.0914 H100-C49=1.0902 H101-C49=1.0895 H102-C50=1.0903 H103-C50=1.0927 H104-C51=1.0834 H105-C51=1.0957 H106-C52=1.0852 H107-C52=1.0865 H108-C52=1.0861 H109-C53=1.0910 H110-C53=1.0919 H111-C54=1.0949 H112-C54=1.0969 H113-N58=1.0075 H114-C59=1.0971 H115-Mo8=1.8418 H115-C59=1.1178 H116-C61=1.0912 H117-C61=1.0923 H118-C62=1.0915 H119-C62=1.0905 H120-C63=1.0895 H121-C63=1.0923 H122-C64=1.0903 H123-C64=1.0900 H124-C65=1.0882 H125-C65=1.0944 N126-Mo8=1.8028 N126-N127=1.1672 N127-N126=1.1672 C H Rav=1.0928 sigma=0.0057 Rmin=1.0814 Rmax=1.1178 69 C C Rav=1.5360 sigma=0.0111 Rmin=1.5214 Rmax=1.5567 30 N H Rav=1.0128 sigma=0.0082 Rmin=1.0064 Rmax=1.0244 3 N C Rav=1.4293 sigma=0.0456 Rmin=1.3347 Rmax=1.4724 15 N N Rav=1.1672 sigma=0.0000 Rmin=1.1672 Rmax=1.1672 1 O C Rav=1.3358 sigma=0.0910 Rmin=1.2175 Rmax=1.4405 9 Mo H Rav=2.0221 sigma=0.1803 Rmin=1.8418 Rmax=2.2024 2 Mo C Rav=2.7351 sigma=0.0000 Rmin=2.7351 Rmax=2.7351 1 Mo N Rav=2.0126 sigma=0.1376 Rmin=1.8028 Rmax=2.2373 5 selected bond angles (degree) -------------------- Mo8-N1-C2=120.41 C32-N1-C2=119.73 C32-N1-Mo8=119.85 C3-C2-N1=109.74 H20-C2-N1=112.16 H20-C2-C3=108.31 H21-C2-N1=110.82 H21-C2-C3=109.23 H21-C2-H20=106.49 N4-C3-C2=111.09 H22-C3-C2=108.35 H22-C3-N4=107.48 H23-C3-C2=109.67 H23-C3-N4=111.61 H23-C3-H22=108.53 C5-N4-C3=111.87 Mo8-N4-C3=106.30 Mo8-N4-C5=102.20 C11-N4-C3=111.72 C11-N4-C5=111.82 C11-N4-Mo8=112.45 C6-C5-N4=109.46 H18-C5-N4=108.26 H18-C5-C6=107.91 H19-C5-N4=111.69 H19-C5-C6=110.51 H19-C5-H18=108.91 N7-C6-C5=108.76 H16-C6-C5=108.02 H16-C6-N7=111.84 H17-C6-C5=109.21 H17-C6-N7=111.38 H17-C6-H16=107.55 Mo8-N7-C6=116.11 C46-N7-C6=117.46 C46-N7-Mo8=122.57 N4-Mo8-N1= 77.14 N7-Mo8-N1=111.49 N7-Mo8-N4= 80.37 N9-Mo8-N1=129.10 N9-Mo8-N4= 76.33 N9-Mo8-N7=105.82 C59-Mo8-N1= 87.31 C59-Mo8-N4=101.14 C59-Mo8-N7=160.83 C59-Mo8-N9= 56.83 H75-Mo8-N1= 61.50 H75-Mo8-N4=113.40 H75-Mo8-N7= 70.74 H75-Mo8-N9=168.25 H75-Mo8-C59=124.36 H115-Mo8-N1= 70.13 H115-Mo8-N4= 95.65 H115-Mo8-N7=175.08 H115-Mo8-N9= 70.24 H115-Mo8-C59= 17.22 H115-Mo8-H75=113.72 N126-Mo8-N1=102.25 N126-Mo8-N4=178.23 N126-Mo8-N7= 98.38 N126-Mo8-N9=105.26 N126-Mo8-C59= 80.45 N126-Mo8-H75= 64.93 N126-Mo8-H115= 85.66 C10-N9-Mo8=113.10 C60-N9-Mo8=117.64 C60-N9-C10=120.78 C11-C10-N9=109.63 H12-C10-N9=108.08 H12-C10-C11=108.65 H13-C10-N9=112.95 H13-C10-C11=110.34 H13-C10-H12=107.05 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=355.90 C3-C2-N1-C32=176.88 H20-C2-N1-Mo8=235.47 H20-C2-N1-C32= 56.46 H21-C2-N1-Mo8=116.61 H21-C2-N1-C32=297.59 N4-C3-C2-N1= 32.15 N4-C3-C2-H20=154.89 N4-C3-C2-H21=270.48 H22-C3-C2-N1=274.30 H22-C3-C2-H20= 37.04 H22-C3-C2-H21=152.63 H23-C3-C2-N1=156.00 H23-C3-C2-H20=278.73 H23-C3-C2-H21= 34.33 C5-N4-C3-C2= 68.68 C5-N4-C3-H22=187.05 C5-N4-C3-H23=305.95 Mo8-N4-C3-C2=317.91 Mo8-N4-C3-H22= 76.29 Mo8-N4-C3-H23=195.18 C11-N4-C3-C2=194.91 C11-N4-C3-H22=313.28 C11-N4-C3-H23= 72.17 C6-C5-N4-C3=198.01 C6-C5-N4-Mo8=311.35 C6-C5-N4-C11= 71.84 H18-C5-N4-C3=315.40 H18-C5-N4-Mo8= 68.74 H18-C5-N4-C11=189.23 H19-C5-N4-C3= 75.30 H19-C5-N4-Mo8=188.63 H19-C5-N4-C11=309.12 N7-C6-C5-N4= 50.25 N7-C6-C5-H18=292.64 N7-C6-C5-H19=173.66 H16-C6-C5-N4=171.83 H16-C6-C5-H18= 54.22 H16-C6-C5-H19=295.24 H17-C6-C5-N4=288.51 H17-C6-C5-H18=170.90 H17-C6-C5-H19= 51.92 Mo8-N7-C6-C5=336.30 Mo8-N7-C6-H16=217.08 Mo8-N7-C6-H17= 96.70 C46-N7-C6-C5=177.83 C46-N7-C6-H16= 58.62 C46-N7-C6-H17=298.24 N4-Mo8-N1-C2=345.19 N4-Mo8-N1-C32=164.21 N7-Mo8-N1-C2=271.12 N7-Mo8-N1-C32= 90.13 N9-Mo8-N1-C2= 45.33 N9-Mo8-N1-C32=224.35 C59-Mo8-N1-C2= 87.27 C59-Mo8-N1-C32=266.29 H75-Mo8-N1-C2=219.21 H75-Mo8-N1-C32= 38.23 H115-Mo8-N1-C2= 86.14 H115-Mo8-N1-C32=265.16 N126-Mo8-N1-C2=166.89 N126-Mo8-N1-C32=345.91 N1-Mo8-N4-C3= 30.79 N1-Mo8-N4-C5=273.39 N1-Mo8-N4-C11=153.34 N7-Mo8-N4-C3=145.61 N7-Mo8-N4-C5= 28.21 N7-Mo8-N4-C11=268.16 N9-Mo8-N4-C3=254.63 N9-Mo8-N4-C5=137.23 N9-Mo8-N4-C11= 17.18 C59-Mo8-N4-C3=306.18 C59-Mo8-N4-C5=188.78 C59-Mo8-N4-C11= 68.73 H75-Mo8-N4-C3= 81.58 H75-Mo8-N4-C5=324.18 H75-Mo8-N4-C11=204.13 H115-Mo8-N4-C3=322.69 H115-Mo8-N4-C5=205.28 H115-Mo8-N4-C11= 85.24 N126-Mo8-N4-C3=100.64 N126-Mo8-N4-C5=343.24 N126-Mo8-N4-C11=223.19 N1-Mo8-N7-C6= 69.64 N1-Mo8-N7-C46=226.90 N4-Mo8-N7-C6=357.66 N4-Mo8-N7-C46=154.93 N9-Mo8-N7-C6=284.96 N9-Mo8-N7-C46= 82.22 C59-Mo8-N7-C6=261.42 C59-Mo8-N7-C46= 58.68 H75-Mo8-N7-C6=116.74 H75-Mo8-N7-C46=274.01 H115-Mo8-N7-C6=321.38 H115-Mo8-N7-C46=118.64 N126-Mo8-N7-C6=176.40 N126-Mo8-N7-C46=333.67 C10-N9-Mo8-N1=262.33 C10-N9-Mo8-N4=322.80 C10-N9-Mo8-N7= 38.45 C10-N9-Mo8-C59=209.43 C10-N9-Mo8-H75=109.73 C10-N9-Mo8-H115=221.55 C10-N9-Mo8-N126=142.00 C60-N9-Mo8-N1= 50.69 C60-N9-Mo8-N4=111.16 C60-N9-Mo8-N7=186.81 C60-N9-Mo8-C59=357.79 C60-N9-Mo8-H75=258.09 C60-N9-Mo8-H115= 9.91 C60-N9-Mo8-N126=290.36 C11-C10-N9-Mo8= 51.00 C11-C10-N9-C60=263.75 H12-C10-N9-Mo8=292.74 H12-C10-N9-C60=145.48 H13-C10-N9-Mo8=174.50 H13-C10-N9-C60= 27.25 CMA Distance (Angstroems) --------------------------- R(CMA): 5.0109 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 298 : : # atomic orbitals 297 : : # shells 183 : : # electrons 315 : : 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 -175.4531822 -0.175453E+03 0.112E-04 1.79 0.0 T 2 -175.4531822 0.131251E-09 0.206E-04 1.79 43.2 T 3 -175.4531822 -0.320142E-09 0.577E-05 1.79 153.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8170704 -22.2336 ... ... ... ... 152 2.0000 -0.4668852 -12.7046 153 2.0000 -0.4634481 -12.6111 154 2.0000 -0.4395356 -11.9604 155 2.0000 -0.4335665 -11.7979 156 2.0000 -0.4196269 -11.4186 157 1.9982 -0.3881212 -10.5613 158 1.0018 -0.3761343 -10.2351 (HOMO) 159 -0.3103230 -8.4443 (LUMO) 160 -0.2861792 -7.7873 161 -0.2778017 -7.5594 162 -0.2770295 -7.5384 163 -0.2629150 -7.1543 ... ... ... 297 2.2589486 61.4691 ------------------------------------------------------------- HL-Gap 0.0658112 Eh 1.7908 eV Fermi-level -0.3626782 Eh -9.8690 eV SCC (total) 0 d, 0 h, 0 min, 0.123 sec SCC setup ... 0 min, 0.003 sec ( 2.183%) Dispersion ... 0 min, 0.002 sec ( 1.619%) classical contributions ... 0 min, 0.000 sec ( 0.226%) integral evaluation ... 0 min, 0.012 sec ( 9.371%) iterations ... 0 min, 0.035 sec ( 28.382%) molecular gradient ... 0 min, 0.070 sec ( 57.260%) printout ... 0 min, 0.001 sec ( 0.941%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -173.412596206462 Eh :: :: total w/o Gsasa/hb -173.367515254845 Eh :: :: gradient norm 0.000612945606 Eh/a0 :: :: HOMO-LUMO gap 1.790814853440 eV :: ::.................................................:: :: SCC energy -175.453182203872 Eh :: :: -> isotropic ES 0.358800862327 Eh :: :: -> anisotropic ES 0.002895663359 Eh :: :: -> anisotropic XC 0.075255713719 Eh :: :: -> dispersion -0.171633677580 Eh :: :: -> Gsolv -0.190418550999 Eh :: :: -> Gelec -0.145337599383 Eh :: :: -> Gsasa -0.049604831488 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.029454211113 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 : 0.00061 estimated CPU time 53.04 min estimated wall time 6.63 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -11.67 -10.02 9.62 12.82 19.71 22.49 eigval : 24.74 35.70 38.66 45.33 46.02 50.81 eigval : 52.14 55.82 58.82 63.01 68.29 70.22 eigval : 74.43 78.16 80.15 82.49 86.90 95.58 eigval : 98.62 106.99 112.49 118.27 128.18 130.33 eigval : 140.60 143.57 152.33 155.67 164.61 167.81 eigval : 172.17 179.16 183.08 189.51 193.22 197.90 eigval : 201.09 205.66 209.92 214.22 217.80 227.16 eigval : 229.50 235.44 240.50 246.85 249.58 252.07 eigval : 269.56 272.87 276.01 291.74 297.52 303.24 eigval : 314.10 317.94 320.09 323.04 331.77 343.91 eigval : 349.54 353.73 362.07 376.92 382.77 391.01 eigval : 395.25 402.36 413.64 419.94 425.43 433.85 eigval : 445.72 448.75 454.27 467.06 468.62 472.49 eigval : 474.93 481.18 488.02 495.84 510.58 539.93 eigval : 543.60 558.76 560.33 564.44 579.43 582.72 eigval : 586.21 606.26 613.46 632.70 637.61 650.32 eigval : 668.34 681.22 683.74 685.40 689.59 693.14 eigval : 750.28 767.25 770.84 775.30 786.74 788.72 eigval : 793.92 795.19 798.06 803.55 805.50 841.33 eigval : 848.53 848.92 855.07 875.75 886.27 889.96 eigval : 891.09 892.12 895.67 898.24 909.58 913.78 eigval : 915.77 921.95 929.85 935.83 936.78 940.03 eigval : 943.43 950.37 952.39 958.42 961.78 968.45 eigval : 975.79 977.10 979.59 985.51 988.57 989.59 eigval : 991.21 993.40 1001.28 1002.50 1007.10 1017.63 eigval : 1025.23 1028.40 1040.85 1046.47 1050.73 1069.61 eigval : 1071.07 1076.48 1079.55 1081.79 1084.22 1086.54 eigval : 1086.94 1087.48 1091.07 1103.18 1111.01 1113.64 eigval : 1115.27 1118.41 1122.34 1123.22 1126.92 1128.32 eigval : 1132.87 1135.04 1138.97 1140.62 1141.06 1143.89 eigval : 1148.22 1149.71 1150.95 1152.08 1154.07 1156.64 eigval : 1159.52 1162.44 1165.00 1167.06 1172.75 1173.99 eigval : 1179.51 1184.25 1185.55 1188.52 1196.12 1203.97 eigval : 1207.79 1211.91 1218.74 1221.67 1223.94 1227.23 eigval : 1227.92 1229.46 1230.65 1231.09 1234.16 1236.20 eigval : 1237.55 1239.17 1247.68 1249.88 1252.08 1253.31 eigval : 1256.33 1257.07 1263.72 1268.73 1275.80 1287.32 eigval : 1287.77 1305.39 1306.86 1310.37 1311.38 1312.77 eigval : 1315.53 1318.99 1320.78 1324.16 1326.77 1331.48 eigval : 1332.13 1333.91 1336.71 1337.34 1337.86 1338.60 eigval : 1342.28 1343.56 1344.64 1346.06 1346.90 1348.37 eigval : 1353.57 1353.88 1356.15 1356.74 1361.15 1393.87 eigval : 1399.70 1404.47 1406.45 1407.74 1407.83 1411.07 eigval : 1420.55 1428.00 1450.50 1451.51 1460.18 1464.66 eigval : 1466.70 1467.69 1468.53 1469.03 1470.30 1473.14 eigval : 1477.64 1479.53 1479.62 1480.80 1482.12 1482.92 eigval : 1484.63 1484.69 1486.37 1487.49 1488.09 1491.56 eigval : 1492.41 1492.85 1493.02 1496.79 1499.84 1503.14 eigval : 1504.74 1507.41 1510.38 1511.82 1514.06 1713.87 eigval : 1728.74 1739.82 1930.84 2642.95 2792.06 2793.21 eigval : 2809.17 2843.20 2844.91 2865.75 2880.69 2886.08 eigval : 2887.46 2887.62 2888.61 2890.24 2901.76 2908.75 eigval : 2910.22 2923.76 2927.78 2933.90 2935.31 2938.88 eigval : 2939.00 2948.93 2951.45 2951.49 2953.15 2963.09 eigval : 2963.55 2965.67 2969.61 2972.51 2974.11 2975.14 eigval : 2975.40 2981.17 2981.56 2982.83 2983.77 2983.97 eigval : 2989.80 2993.58 2994.02 2994.25 2994.34 2996.68 eigval : 2997.12 3000.52 3001.47 3002.93 3003.97 3005.08 eigval : 3005.49 3008.70 3010.19 3011.12 3012.82 3015.39 eigval : 3015.74 3021.29 3023.41 3046.00 3047.76 3048.97 eigval : 3049.84 3054.83 3055.31 3064.02 3064.57 3073.81 eigval : 3114.28 3421.98 3439.98 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8170688 -22.2336 ... ... ... ... 146 2.0000 -0.4853434 -13.2069 147 2.0000 -0.4828523 -13.1391 148 2.0000 -0.4822684 -13.1232 149 2.0000 -0.4798102 -13.0563 150 2.0000 -0.4774722 -12.9927 151 2.0000 -0.4741705 -12.9028 152 2.0000 -0.4668838 -12.7046 153 2.0000 -0.4634465 -12.6110 154 2.0000 -0.4395341 -11.9603 155 2.0000 -0.4335649 -11.7979 156 2.0000 -0.4196253 -11.4186 157 1.9982 -0.3881197 -10.5613 158 1.0018 -0.3761328 -10.2351 (HOMO) 159 -0.3103215 -8.4443 (LUMO) 160 -0.2861778 -7.7873 161 -0.2778003 -7.5593 162 -0.2770281 -7.5383 163 -0.2629135 -7.1542 164 -0.2531803 -6.8894 165 -0.2219375 -6.0392 166 -0.1474600 -4.0126 167 -0.1171216 -3.1870 168 -0.1119280 -3.0457 169 -0.1024832 -2.7887 ... ... ... 297 2.2589499 61.4692 ------------------------------------------------------------- HL-Gap 0.0658113 Eh 1.7908 eV Fermi-level -0.3626767 Eh -9.8689 eV # Z covCN q C6AA α(0) 1 7 N 2.685 -0.377 29.744 8.100 2 6 C 3.802 0.026 20.145 6.390 3 6 C 3.834 -0.012 20.757 6.482 4 7 N 3.524 -0.108 23.352 7.177 5 6 C 3.889 -0.012 20.738 6.474 6 6 C 3.850 0.013 20.323 6.412 7 7 N 2.681 -0.341 28.783 7.968 8 42 Mo 6.669 0.400 370.425 39.585 9 7 N 2.685 -0.344 28.847 7.977 10 6 C 3.893 0.011 20.334 6.410 11 6 C 3.782 -0.027 21.073 6.539 12 1 H 0.924 0.041 2.435 2.440 13 1 H 0.924 0.051 2.306 2.375 14 1 H 0.924 0.072 2.058 2.244 15 1 H 0.924 0.064 2.152 2.294 16 1 H 0.923 0.050 2.322 2.383 17 1 H 0.923 0.037 2.495 2.470 18 1 H 0.924 0.064 2.154 2.295 19 1 H 0.923 0.066 2.132 2.283 20 1 H 0.923 0.025 2.653 2.547 21 1 H 0.923 0.029 2.598 2.521 22 1 H 0.924 0.050 2.320 2.382 23 1 H 0.923 0.065 2.141 2.288 24 6 C 3.752 -0.116 22.778 6.806 25 6 C 3.799 -0.068 21.813 6.650 26 6 C 3.693 0.071 19.563 6.328 27 8 O 1.707 -0.352 19.928 6.027 28 6 C 2.648 0.409 20.103 7.335 29 8 O 0.857 -0.531 24.485 6.634 30 7 N 2.687 -0.380 29.819 8.110 31 6 C 3.790 -0.018 20.908 6.512 32 6 C 3.898 0.097 18.934 6.186 33 6 C 3.805 -0.080 22.028 6.682 34 6 C 3.802 -0.064 21.723 6.636 35 6 C 3.803 -0.068 21.805 6.648 36 6 C 3.802 -0.062 21.695 6.631 37 6 C 3.810 -0.114 22.675 6.778 38 6 C 3.753 -0.127 23.003 6.839 39 6 C 3.800 -0.071 21.854 6.656 40 6 C 3.693 0.076 19.487 6.316 41 8 O 1.707 -0.307 19.121 5.904 42 6 C 2.650 0.409 20.103 7.335 43 8 O 0.857 -0.533 24.518 6.639 44 7 N 2.687 -0.242 26.317 7.619 45 6 C 3.766 -0.061 21.709 6.641 46 6 C 3.882 0.086 19.107 6.215 47 6 C 3.807 -0.087 22.153 6.700 48 6 C 3.803 -0.066 21.761 6.641 49 6 C 3.803 -0.072 21.867 6.657 50 6 C 3.801 -0.069 21.826 6.651 51 6 C 3.808 -0.105 22.494 6.751 52 6 C 3.753 -0.129 23.027 6.843 53 6 C 3.799 -0.066 21.771 6.643 54 6 C 3.695 0.081 19.402 6.301 55 8 O 1.706 -0.348 19.859 6.017 56 6 C 2.653 0.413 20.052 7.326 57 8 O 0.857 -0.531 24.485 6.634 58 7 N 2.688 -0.358 29.229 8.030 59 6 C 4.097 0.005 20.419 6.418 60 6 C 3.922 0.085 19.114 6.213 61 6 C 3.805 -0.081 22.038 6.683 62 6 C 3.802 -0.065 21.750 6.640 63 6 C 3.803 -0.066 21.768 6.642 64 6 C 3.803 -0.072 21.873 6.658 65 6 C 3.803 -0.082 22.069 6.688 66 1 H 0.925 0.063 2.163 2.300 67 1 H 0.925 0.066 2.131 2.283 68 1 H 0.925 0.017 2.787 2.610 69 1 H 0.924 0.037 2.490 2.467 70 1 H 0.925 0.079 1.991 2.206 71 1 H 0.924 0.057 2.234 2.337 72 1 H 0.924 0.072 2.066 2.248 73 1 H 0.885 0.391 0.494 1.101 74 1 H 0.923 0.004 2.993 2.706 75 1 H 1.182 0.236 0.929 1.505 76 1 H 0.924 0.035 2.514 2.480 77 1 H 0.924 0.036 2.502 2.474 78 1 H 0.925 0.064 2.150 2.293 79 1 H 0.924 0.030 2.593 2.518 80 1 H 0.924 0.047 2.353 2.399 81 1 H 0.925 0.053 2.289 2.366 82 1 H 0.924 0.012 2.856 2.643 83 1 H 0.924 0.010 2.889 2.658 84 1 H 0.923 -0.009 3.227 2.809 85 1 H 0.925 0.164 1.301 1.784 86 1 H 0.925 0.053 2.280 2.361 87 1 H 0.925 0.052 2.290 2.367 88 1 H 0.925 0.080 1.979 2.200 89 1 H 0.924 0.068 2.113 2.273 90 1 H 0.924 0.064 2.155 2.296 91 1 H 0.924 0.049 2.335 2.390 92 1 H 0.924 0.043 2.411 2.428 93 1 H 0.860 0.205 1.083 1.630 94 1 H 0.923 0.025 2.653 2.547 95 1 H 1.008 0.235 0.934 1.510 96 1 H 0.925 0.048 2.347 2.396 97 1 H 0.924 0.050 2.323 2.384 98 1 H 0.925 0.068 2.111 2.272 99 1 H 0.924 0.030 2.593 2.518 100 1 H 0.925 0.044 2.397 2.421 101 1 H 0.925 0.063 2.169 2.303 102 1 H 0.924 0.030 2.590 2.517 103 1 H 0.924 0.025 2.658 2.549 104 1 H 0.925 0.109 1.709 2.044 105 1 H 0.924 0.005 2.980 2.699 106 1 H 0.925 0.080 1.981 2.201 107 1 H 0.925 0.056 2.243 2.342 108 1 H 0.925 0.065 2.145 2.290 109 1 H 0.924 0.057 2.239 2.340 110 1 H 0.924 0.044 2.402 2.424 111 1 H 0.924 0.059 2.212 2.326 112 1 H 0.924 0.034 2.526 2.486 113 1 H 0.860 0.390 0.497 1.105 114 1 H 0.924 0.024 2.670 2.555 115 1 H 1.786 0.229 0.956 1.526 116 1 H 0.924 0.043 2.409 2.427 117 1 H 0.924 0.048 2.344 2.394 118 1 H 0.924 0.011 2.878 2.653 119 1 H 0.924 0.058 2.223 2.331 120 1 H 0.925 0.063 2.162 2.299 121 1 H 0.924 0.020 2.737 2.587 122 1 H 0.924 0.062 2.170 2.304 123 1 H 0.925 0.063 2.168 2.303 124 1 H 0.925 0.055 2.261 2.352 125 1 H 0.924 0.014 2.822 2.627 126 7 N 1.837 -0.006 22.076 6.963 127 7 N 1.065 -0.456 30.942 7.955 Mol. C6AA /au·bohr⁶ : 144027.988089 Mol. C8AA /au·bohr⁸ : 3544279.381812 Mol. α(0) /au : 572.385244 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 3.136 -- 2 C 1.013 32 C 0.983 8 Mo 0.885 2 6 C 3.990 -- 1 N 1.013 3 C 0.984 20 H 0.953 21 H 0.948 3 6 C 3.976 -- 2 C 0.984 4 N 0.983 23 H 0.965 22 H 0.956 4 7 N 3.420 -- 3 C 0.983 5 C 0.977 11 C 0.974 8 Mo 0.339 5 6 C 3.973 -- 6 C 0.989 4 N 0.977 19 H 0.961 18 H 0.946 6 6 C 3.989 -- 7 N 1.005 5 C 0.989 16 H 0.954 17 H 0.944 7 7 N 3.208 -- 6 C 1.005 46 C 0.980 8 Mo 0.976 8 42 Mo 6.307 -- 126 N 1.299 7 N 0.976 9 N 0.901 1 N 0.885 127 N 0.537 4 N 0.339 115 H 0.127 59 C 0.126 9 7 N 3.132 -- 10 C 1.019 60 C 0.987 8 Mo 0.901 10 6 C 3.988 -- 9 N 1.019 11 C 0.960 13 H 0.957 12 H 0.944 11 6 C 3.959 -- 4 N 0.974 15 H 0.965 14 H 0.964 10 C 0.960 12 1 H 0.996 -- 10 C 0.944 13 1 H 0.996 -- 10 C 0.957 14 1 H 0.993 -- 11 C 0.964 15 1 H 0.995 -- 11 C 0.965 16 1 H 0.996 -- 6 C 0.954 17 1 H 0.995 -- 6 C 0.944 18 1 H 0.996 -- 5 C 0.946 19 1 H 0.994 -- 5 C 0.961 20 1 H 0.995 -- 2 C 0.953 21 1 H 0.995 -- 2 C 0.948 22 1 H 0.997 -- 3 C 0.956 23 1 H 0.994 -- 3 C 0.965 24 6 C 3.993 -- 25 C 1.020 68 H 0.989 66 H 0.985 67 H 0.984 25 6 C 3.990 -- 24 C 1.020 26 C 1.001 69 H 0.977 70 H 0.970 26 6 C 3.903 -- 25 C 1.001 71 H 0.970 72 H 0.969 27 O 0.919 27 8 O 2.197 -- 28 C 1.051 26 C 0.919 29 O 0.123 28 6 C 3.935 -- 29 O 1.577 30 N 1.253 27 O 1.051 29 8 O 1.906 -- 28 C 1.577 30 N 0.164 27 O 0.123 30 7 N 3.297 -- 28 C 1.253 31 C 1.001 73 H 0.726 29 O 0.164 31 6 C 3.922 -- 30 N 1.001 74 H 0.964 32 C 0.945 75 H 0.817 32 6 C 3.977 -- 1 N 0.983 33 C 0.976 37 C 0.960 31 C 0.945 33 6 C 3.994 -- 34 C 1.008 32 C 0.976 77 H 0.973 76 H 0.969 34 6 C 3.994 -- 33 C 1.008 35 C 1.006 78 H 0.975 79 H 0.975 35 6 C 3.994 -- 34 C 1.006 36 C 1.001 80 H 0.981 81 H 0.980 36 6 C 3.996 -- 37 C 1.010 35 C 1.001 82 H 0.978 83 H 0.978 37 6 C 3.972 -- 36 C 1.010 84 H 0.965 32 C 0.960 85 H 0.921 38 6 C 3.987 -- 39 C 1.015 87 H 0.986 86 H 0.986 88 H 0.982 39 6 C 3.982 -- 38 C 1.015 40 C 0.999 90 H 0.975 89 H 0.974 40 6 C 3.896 -- 39 C 0.999 91 H 0.971 92 H 0.970 41 O 0.912 41 8 O 2.246 -- 42 C 1.102 40 C 0.912 43 O 0.129 42 6 C 3.941 -- 43 O 1.563 44 N 1.221 41 O 1.102 43 8 O 1.917 -- 42 C 1.563 44 N 0.156 41 O 0.129 44 7 N 3.391 -- 42 C 1.221 45 C 0.983 93 H 0.917 43 O 0.156 45 6 C 3.915 -- 44 N 0.983 94 H 0.960 46 C 0.949 95 H 0.845 46 6 C 3.975 -- 7 N 0.980 47 C 0.978 51 C 0.966 45 C 0.949 47 6 C 3.992 -- 48 C 1.008 46 C 0.978 97 H 0.972 96 H 0.969 48 6 C 3.995 -- 47 C 1.008 49 C 1.006 99 H 0.975 98 H 0.975 49 6 C 3.993 -- 48 C 1.006 50 C 1.003 100 H 0.981 101 H 0.978 50 6 C 3.996 -- 51 C 1.008 49 C 1.003 103 H 0.978 102 H 0.972 51 6 C 3.984 -- 50 C 1.008 46 C 0.966 105 H 0.963 104 H 0.943 52 6 C 3.985 -- 53 C 1.014 107 H 0.986 108 H 0.985 106 H 0.982 53 6 C 3.985 -- 52 C 1.014 54 C 1.001 110 H 0.977 109 H 0.976 54 6 C 3.900 -- 53 C 1.001 112 H 0.970 111 H 0.970 55 O 0.916 55 8 O 2.205 -- 56 C 1.062 54 C 0.916 57 O 0.125 56 6 C 3.936 -- 57 O 1.577 58 N 1.239 55 O 1.062 57 8 O 1.909 -- 56 C 1.577 58 N 0.160 55 O 0.125 58 7 N 3.324 -- 56 C 1.239 59 C 0.990 113 H 0.782 57 O 0.160 59 6 C 3.944 -- 58 N 0.990 114 H 0.957 60 C 0.952 115 H 0.773 8 Mo 0.126 60 6 C 3.976 -- 9 N 0.987 65 C 0.966 61 C 0.965 59 C 0.952 61 6 C 3.986 -- 62 C 1.003 117 H 0.974 60 C 0.965 116 H 0.963 62 6 C 3.994 -- 63 C 1.004 61 C 1.003 118 H 0.981 119 H 0.977 63 6 C 3.995 -- 64 C 1.012 62 C 1.004 121 H 0.976 120 H 0.975 64 6 C 3.991 -- 63 C 1.012 65 C 1.002 122 H 0.976 123 H 0.975 65 6 C 3.991 -- 64 C 1.002 125 H 0.970 60 C 0.966 124 H 0.963 66 1 H 0.996 -- 24 C 0.985 67 1 H 0.996 -- 24 C 0.984 68 1 H 1.000 -- 24 C 0.989 69 1 H 0.999 -- 25 C 0.977 70 1 H 0.994 -- 25 C 0.970 71 1 H 0.997 -- 26 C 0.970 72 1 H 0.994 -- 26 C 0.969 73 1 H 0.846 -- 30 N 0.726 74 1 H 0.995 -- 31 C 0.964 75 1 H 0.944 -- 31 C 0.817 76 1 H 0.999 -- 33 C 0.969 77 1 H 0.998 -- 33 C 0.973 78 1 H 0.995 -- 34 C 0.975 79 1 H 0.999 -- 34 C 0.975 80 1 H 0.998 -- 35 C 0.981 81 1 H 0.997 -- 35 C 0.980 82 1 H 1.000 -- 36 C 0.978 83 1 H 0.999 -- 36 C 0.978 84 1 H 0.999 -- 37 C 0.965 85 1 H 0.973 -- 37 C 0.921 86 1 H 0.997 -- 38 C 0.986 87 1 H 0.997 -- 38 C 0.986 88 1 H 0.993 -- 38 C 0.982 89 1 H 0.995 -- 39 C 0.974 90 1 H 0.996 -- 39 C 0.975 91 1 H 0.998 -- 40 C 0.971 92 1 H 0.998 -- 40 C 0.970 93 1 H 0.957 -- 44 N 0.917 94 1 H 0.998 -- 45 C 0.960 95 1 H 0.944 -- 45 C 0.845 96 1 H 0.998 -- 47 C 0.969 97 1 H 0.997 -- 47 C 0.972 98 1 H 0.995 -- 48 C 0.975 99 1 H 0.999 -- 48 C 0.975 100 1 H 0.998 -- 49 C 0.981 101 1 H 0.996 -- 49 C 0.978 102 1 H 0.999 -- 50 C 0.972 103 1 H 0.999 -- 50 C 0.978 104 1 H 0.988 -- 51 C 0.943 105 1 H 1.000 -- 51 C 0.963 106 1 H 0.993 -- 52 C 0.982 107 1 H 0.997 -- 52 C 0.986 108 1 H 0.996 -- 52 C 0.985 109 1 H 0.997 -- 53 C 0.976 110 1 H 0.998 -- 53 C 0.977 111 1 H 0.996 -- 54 C 0.970 112 1 H 0.999 -- 54 C 0.970 113 1 H 0.847 -- 58 N 0.782 114 1 H 0.996 -- 59 C 0.957 115 1 H 0.947 -- 59 C 0.773 8 Mo 0.127 116 1 H 0.998 -- 61 C 0.963 117 1 H 0.997 -- 61 C 0.974 118 1 H 1.000 -- 62 C 0.981 119 1 H 0.996 -- 62 C 0.977 120 1 H 0.996 -- 63 C 0.975 121 1 H 0.999 -- 63 C 0.976 122 1 H 0.996 -- 64 C 0.976 123 1 H 0.996 -- 64 C 0.975 124 1 H 0.996 -- 65 C 0.963 125 1 H 0.999 -- 65 C 0.970 126 7 N 3.468 -- 127 N 1.989 8 Mo 1.299 127 7 N 2.712 -- 126 N 1.989 8 Mo 0.537 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.618 -3.243 1.650 full: -1.365 -4.104 0.934 11.246 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -25.636 44.124 56.962 -54.905 -17.462 -31.327 q+dip: -24.388 51.052 70.077 -45.437 -26.805 -45.689 full: -25.089 51.643 71.258 -45.395 -25.227 -46.169 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 859.0069810 center of mass at/Å : -4.1639678 -2.9622603 4.3289340 moments of inertia/u·Å² : 0.1051881E+05 0.1132757E+05 0.1164614E+05 rotational constants/cm⁻¹ : 0.1602618E-02 0.1488195E-02 0.1447486E-02 * 124 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4402056 2 6 C 3 6 C 1.5362879 3 6 C 4 7 N 1.4618735 4 7 N 5 6 C 1.4621046 5 6 C 6 6 C 1.5272508 6 6 C 7 7 N 1.4491922 1 7 N 8 42 Mo 2.0164175 (max) 7 7 N 8 42 Mo 2.0027699 8 42 Mo 9 7 N 2.0038397 9 7 N 10 6 C 1.4379310 4 7 N 11 6 C 1.4724319 10 6 C 12 1 H 1.0976742 10 6 C 13 1 H 1.0957786 11 6 C 14 1 H 1.0934739 11 6 C 15 1 H 1.0920132 6 6 C 16 1 H 1.0992046 6 6 C 17 1 H 1.1030229 5 6 C 18 1 H 1.0941060 5 6 C 19 1 H 1.0994135 2 6 C 20 1 H 1.1027514 2 6 C 21 1 H 1.1035934 3 6 C 22 1 H 1.0938430 3 6 C 23 1 H 1.0993766 24 6 C 25 6 C 1.5249031 25 6 C 26 6 C 1.5274146 26 6 C 27 8 O 1.4404974 27 8 O 28 6 C 1.3566284 28 6 C 29 8 O 1.2174550 28 6 C 30 7 N 1.3346666 30 7 N 31 6 C 1.4309535 1 7 N 32 6 C 1.4592761 33 6 C 34 6 C 1.5273356 34 6 C 35 6 C 1.5335618 35 6 C 36 6 C 1.5376674 36 6 C 37 6 C 1.5214402 38 6 C 39 6 C 1.5246459 39 6 C 40 6 C 1.5243650 40 6 C 41 8 O 1.4403655 41 8 O 42 6 C 1.3375506 42 6 C 43 8 O 1.2200262 42 6 C 44 7 N 1.3495044 44 7 N 45 6 C 1.4391218 7 7 N 46 6 C 1.4688116 47 6 C 48 6 C 1.5276261 48 6 C 49 6 C 1.5330216 49 6 C 50 6 C 1.5357150 50 6 C 51 6 C 1.5258721 52 6 C 53 6 C 1.5248863 53 6 C 54 6 C 1.5235528 54 6 C 55 8 O 1.4396600 55 8 O 56 6 C 1.3518031 56 6 C 57 8 O 1.2183808 56 6 C 58 7 N 1.3408369 58 7 N 59 6 C 1.4345018 9 7 N 60 6 C 1.4586697 59 6 C 60 6 C 1.5494823 60 6 C 61 6 C 1.5450334 61 6 C 62 6 C 1.5331064 62 6 C 63 6 C 1.5326883 63 6 C 64 6 C 1.5225546 64 6 C 65 6 C 1.5356701 24 6 C 66 1 H 1.0863628 24 6 C 67 1 H 1.0859156 24 6 C 68 1 H 1.0895760 25 6 C 69 1 H 1.0927195 25 6 C 70 1 H 1.0896235 26 6 C 71 1 H 1.0944777 26 6 C 72 1 H 1.0912495 30 7 N 73 1 H 1.0244274 31 6 C 74 1 H 1.0989426 31 6 C 75 1 H 1.1019884 33 6 C 76 1 H 1.0903464 33 6 C 77 1 H 1.0932119 34 6 C 78 1 H 1.0896029 34 6 C 79 1 H 1.0913652 35 6 C 80 1 H 1.0904784 35 6 C 81 1 H 1.0898942 36 6 C 82 1 H 1.0919634 36 6 C 83 1 H 1.0934154 37 6 C 84 1 H 1.0991751 37 6 C 85 1 H 1.0813866 38 6 C 86 1 H 1.0866250 38 6 C 87 1 H 1.0868215 38 6 C 88 1 H 1.0853084 39 6 C 89 1 H 1.0903912 39 6 C 90 1 H 1.0907408 40 6 C 91 1 H 1.0952354 40 6 C 92 1 H 1.0964208 44 7 N 93 1 H 1.0064083 (min) 45 6 C 94 1 H 1.0997438 45 6 C 95 1 H 1.0997762 47 6 C 96 1 H 1.0882312 47 6 C 97 1 H 1.0913864 48 6 C 98 1 H 1.0893095 48 6 C 99 1 H 1.0913932 49 6 C 100 1 H 1.0901740 49 6 C 101 1 H 1.0894963 50 6 C 102 1 H 1.0903114 50 6 C 103 1 H 1.0926561 51 6 C 104 1 H 1.0833899 51 6 C 105 1 H 1.0956737 52 6 C 106 1 H 1.0852488 52 6 C 107 1 H 1.0864979 52 6 C 108 1 H 1.0860967 53 6 C 109 1 H 1.0909996 53 6 C 110 1 H 1.0919032 54 6 C 111 1 H 1.0948517 54 6 C 112 1 H 1.0968585 58 7 N 113 1 H 1.0075306 59 6 C 114 1 H 1.0970773 8 42 Mo 115 1 H 1.8418229 59 6 C 115 1 H 1.1178488 61 6 C 116 1 H 1.0911964 61 6 C 117 1 H 1.0922774 62 6 C 118 1 H 1.0915159 62 6 C 119 1 H 1.0904989 63 6 C 120 1 H 1.0894984 63 6 C 121 1 H 1.0922666 64 6 C 122 1 H 1.0903002 64 6 C 123 1 H 1.0899806 65 6 C 124 1 H 1.0882228 65 6 C 125 1 H 1.0944195 8 42 Mo 126 7 N 1.8027915 126 7 N 127 7 N 1.1672189 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 69 1.0928491 1.1178488 1.0813866 6 C 6 C 22 1.5306401 1.5494823 1.5214402 1 H 7 N 3 1.0127888 1.0244274 1.0064083 6 C 7 N 15 1.4293387 1.4724319 1.3346666 7 N 7 N 1 1.1672189 1.1672189 1.1672189 6 C 8 O 9 1.3358186 1.4404974 1.2174550 1 H 42 Mo 1 1.8418229 1.8418229 1.8418229 7 N 42 Mo 4 1.9564547 2.0164175 1.8027915 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -11.67 -10.02 9.62 12.82 19.71 22.49 eigval : 24.74 35.70 38.66 45.33 46.02 50.81 eigval : 52.14 55.82 58.82 63.01 68.29 70.22 eigval : 74.43 78.16 80.15 82.49 86.90 95.58 eigval : 98.62 106.99 112.49 118.27 128.18 130.33 eigval : 140.60 143.57 152.33 155.67 164.61 167.81 eigval : 172.17 179.16 183.08 189.51 193.22 197.90 eigval : 201.09 205.66 209.92 214.22 217.80 227.16 eigval : 229.50 235.44 240.50 246.85 249.58 252.07 eigval : 269.56 272.87 276.01 291.74 297.52 303.24 eigval : 314.10 317.94 320.09 323.04 331.77 343.91 eigval : 349.54 353.73 362.07 376.92 382.77 391.01 eigval : 395.25 402.36 413.64 419.94 425.43 433.85 eigval : 445.72 448.75 454.27 467.06 468.62 472.49 eigval : 474.93 481.18 488.02 495.84 510.58 539.93 eigval : 543.60 558.76 560.33 564.44 579.43 582.72 eigval : 586.21 606.26 613.46 632.70 637.61 650.32 eigval : 668.34 681.22 683.74 685.40 689.59 693.14 eigval : 750.28 767.25 770.84 775.30 786.74 788.72 eigval : 793.92 795.19 798.06 803.55 805.50 841.33 eigval : 848.53 848.92 855.07 875.75 886.27 889.96 eigval : 891.09 892.12 895.67 898.24 909.58 913.78 eigval : 915.77 921.95 929.85 935.83 936.78 940.03 eigval : 943.43 950.37 952.39 958.42 961.78 968.45 eigval : 975.79 977.10 979.59 985.51 988.57 989.59 eigval : 991.21 993.40 1001.28 1002.50 1007.10 1017.63 eigval : 1025.23 1028.40 1040.85 1046.47 1050.73 1069.61 eigval : 1071.07 1076.48 1079.55 1081.79 1084.22 1086.54 eigval : 1086.94 1087.48 1091.07 1103.18 1111.01 1113.64 eigval : 1115.27 1118.41 1122.34 1123.22 1126.92 1128.32 eigval : 1132.87 1135.04 1138.97 1140.62 1141.06 1143.89 eigval : 1148.22 1149.71 1150.95 1152.08 1154.07 1156.64 eigval : 1159.52 1162.44 1165.00 1167.06 1172.75 1173.99 eigval : 1179.51 1184.25 1185.55 1188.52 1196.12 1203.97 eigval : 1207.79 1211.91 1218.74 1221.67 1223.94 1227.23 eigval : 1227.92 1229.46 1230.65 1231.09 1234.16 1236.20 eigval : 1237.55 1239.17 1247.68 1249.88 1252.08 1253.31 eigval : 1256.33 1257.07 1263.72 1268.73 1275.80 1287.32 eigval : 1287.77 1305.39 1306.86 1310.37 1311.38 1312.77 eigval : 1315.53 1318.99 1320.78 1324.16 1326.77 1331.48 eigval : 1332.13 1333.91 1336.71 1337.34 1337.86 1338.60 eigval : 1342.28 1343.56 1344.64 1346.06 1346.90 1348.37 eigval : 1353.57 1353.88 1356.15 1356.74 1361.15 1393.87 eigval : 1399.70 1404.47 1406.45 1407.74 1407.83 1411.07 eigval : 1420.55 1428.00 1450.50 1451.51 1460.18 1464.66 eigval : 1466.70 1467.69 1468.53 1469.03 1470.30 1473.14 eigval : 1477.64 1479.53 1479.62 1480.80 1482.12 1482.92 eigval : 1484.63 1484.69 1486.37 1487.49 1488.09 1491.56 eigval : 1492.41 1492.85 1493.02 1496.79 1499.84 1503.14 eigval : 1504.74 1507.41 1510.38 1511.82 1514.06 1713.87 eigval : 1728.74 1739.82 1930.84 2642.95 2792.06 2793.21 eigval : 2809.17 2843.20 2844.91 2865.75 2880.69 2886.08 eigval : 2887.46 2887.62 2888.61 2890.24 2901.76 2908.75 eigval : 2910.22 2923.76 2927.78 2933.90 2935.31 2938.88 eigval : 2939.00 2948.93 2951.45 2951.49 2953.15 2963.09 eigval : 2963.55 2965.67 2969.61 2972.51 2974.11 2975.14 eigval : 2975.40 2981.17 2981.56 2982.83 2983.77 2983.97 eigval : 2989.80 2993.58 2994.02 2994.25 2994.34 2996.68 eigval : 2997.12 3000.52 3001.47 3002.93 3003.97 3005.08 eigval : 3005.49 3008.70 3010.19 3011.12 3012.82 3015.39 eigval : 3015.74 3021.29 3023.41 3046.00 3047.76 3048.97 eigval : 3049.84 3054.83 3055.31 3064.02 3064.57 3073.81 eigval : 3114.28 3421.98 3439.98 reduced masses (amu) 1: 16.45 2: 16.16 3: 20.93 4: 14.30 5: 15.63 6: 17.45 7: 10.99 8: 11.29 9: 9.90 10: 10.15 11: 10.31 12: 11.56 13: 11.92 14: 12.11 15: 10.97 16: 14.40 17: 12.60 18: 10.60 19: 12.27 20: 9.85 21: 13.10 22: 10.05 23: 9.71 24: 9.12 25: 12.01 26: 11.10 27: 11.62 28: 11.36 29: 11.37 30: 11.91 31: 11.09 32: 10.31 33: 10.67 34: 14.30 35: 13.07 36: 13.59 37: 11.44 38: 14.09 39: 12.76 40: 11.19 41: 16.85 42: 16.68 43: 16.70 44: 15.71 45: 12.90 46: 13.28 47: 14.20 48: 27.01 49: 16.76 50: 9.47 51: 18.76 52: 18.60 53: 2.17 54: 2.12 55: 14.34 56: 13.30 57: 16.50 58: 10.99 59: 11.67 60: 16.18 61: 12.15 62: 9.79 63: 14.17 64: 20.83 65: 10.09 66: 13.51 67: 13.01 68: 13.14 69: 12.67 70: 11.82 71: 14.21 72: 10.42 73: 10.25 74: 9.98 75: 10.99 76: 11.62 77: 10.13 78: 9.35 79: 10.50 80: 10.08 81: 11.04 82: 9.74 83: 9.32 84: 8.83 85: 15.01 86: 10.94 87: 7.78 88: 10.22 89: 10.08 90: 10.85 91: 10.83 92: 6.45 93: 9.80 94: 10.66 95: 18.54 96: 10.12 97: 9.74 98: 10.05 99: 10.45 100: 9.92 101: 8.29 102: 9.87 103: 8.52 104: 19.33 105: 22.61 106: 11.38 107: 9.89 108: 10.53 109: 12.20 110: 12.45 111: 12.41 112: 12.59 113: 12.44 114: 12.48 115: 4.17 116: 9.38 117: 9.59 118: 6.75 119: 2.16 120: 2.07 121: 3.64 122: 3.69 123: 4.39 124: 6.81 125: 3.80 126: 5.52 127: 5.54 128: 5.94 129: 4.29 130: 5.92 131: 6.34 132: 5.61 133: 2.68 134: 4.97 135: 7.04 136: 6.64 137: 9.06 138: 7.47 139: 7.36 140: 7.22 141: 7.80 142: 6.15 143: 6.30 144: 6.89 145: 8.49 146: 7.53 147: 6.82 148: 7.73 149: 6.47 150: 7.36 151: 7.75 152: 7.61 153: 7.57 154: 8.26 155: 8.32 156: 8.71 157: 8.27 158: 8.01 159: 8.54 160: 7.76 161: 7.70 162: 9.12 163: 7.81 164: 11.42 165: 10.13 166: 9.17 167: 7.35 168: 7.68 169: 7.51 170: 8.42 171: 6.22 172: 8.25 173: 6.20 174: 6.75 175: 8.58 176: 8.77 177: 6.87 178: 6.72 179: 7.80 180: 7.98 181: 8.09 182: 6.84 183: 7.49 184: 6.20 185: 6.76 186: 7.24 187: 7.51 188: 6.98 189: 6.65 190: 7.56 191: 7.29 192: 7.93 193: 6.81 194: 5.98 195: 5.92 196: 6.87 197: 6.78 198: 8.11 199: 8.12 200: 8.64 201: 7.48 202: 8.68 203: 8.65 204: 8.72 205: 5.61 206: 6.21 207: 4.76 208: 5.27 209: 7.48 210: 4.72 211: 5.44 212: 4.68 213: 5.23 214: 3.61 215: 3.77 216: 5.00 217: 5.12 218: 4.25 219: 4.16 220: 4.16 221: 3.81 222: 4.36 223: 6.25 224: 4.78 225: 2.83 226: 2.83 227: 3.14 228: 3.23 229: 1.91 230: 1.90 231: 4.47 232: 5.27 233: 5.62 234: 3.72 235: 3.75 236: 3.70 237: 3.73 238: 3.68 239: 3.78 240: 3.74 241: 3.38 242: 5.13 243: 3.81 244: 3.90 245: 4.22 246: 4.42 247: 4.19 248: 4.20 249: 4.61 250: 4.25 251: 3.98 252: 4.52 253: 4.25 254: 4.64 255: 4.51 256: 4.47 257: 3.80 258: 4.18 259: 4.15 260: 4.13 261: 4.51 262: 4.54 263: 3.65 264: 2.24 265: 9.36 266: 3.14 267: 4.67 268: 3.05 269: 3.16 270: 7.46 271: 3.91 272: 7.75 273: 1.96 274: 2.00 275: 1.90 276: 1.90 277: 1.85 278: 1.90 279: 1.94 280: 1.87 281: 1.85 282: 1.87 283: 1.91 284: 1.80 285: 1.55 286: 1.82 287: 1.63 288: 1.75 289: 1.58 290: 1.81 291: 1.53 292: 1.91 293: 1.80 294: 1.95 295: 1.92 296: 1.81 297: 1.76 298: 1.88 299: 1.61 300: 1.91 301: 1.90 302: 1.89 303: 1.95 304: 1.83 305: 1.86 306: 13.14 307: 13.18 308: 13.10 309: 13.80 310: 1.67 311: 1.84 312: 1.76 313: 1.82 314: 1.45 315: 1.50 316: 1.99 317: 1.59 318: 1.74 319: 1.79 320: 1.80 321: 1.76 322: 1.71 323: 1.84 324: 1.88 325: 1.74 326: 1.57 327: 1.71 328: 1.76 329: 1.56 330: 1.66 331: 1.63 332: 1.80 333: 1.87 334: 1.69 335: 1.73 336: 1.92 337: 1.83 338: 1.84 339: 1.74 340: 1.82 341: 1.79 342: 1.69 343: 1.88 344: 1.82 345: 1.96 346: 1.87 347: 1.86 348: 1.66 349: 1.59 350: 1.91 351: 1.60 352: 1.60 353: 1.61 354: 1.88 355: 1.88 356: 1.91 357: 1.58 358: 1.51 359: 1.68 360: 1.57 361: 1.58 362: 1.70 363: 1.94 364: 1.66 365: 1.63 366: 1.65 367: 1.77 368: 1.69 369: 1.64 370: 1.97 371: 1.77 372: 1.49 373: 1.66 374: 1.69 375: 1.75 376: 1.73 377: 1.72 378: 1.77 379: 1.77 380: 1.87 381: 1.84 IR intensities (km·mol⁻¹) 1: 0.61 2: 0.24 3: 0.27 4: 0.42 5: 0.14 6: 0.08 7: 0.02 8: 1.12 9: 0.04 10: 1.45 11: 0.29 12: 3.13 13: 0.79 14: 0.38 15: 2.01 16: 1.81 17: 0.39 18: 0.79 19: 4.52 20: 0.60 21: 1.24 22: 2.56 23: 3.03 24: 0.37 25: 2.22 26: 0.10 27: 9.08 28: 2.83 29: 6.38 30: 10.78 31: 0.39 32: 5.30 33: 2.95 34: 9.89 35: 2.12 36: 5.33 37: 6.45 38: 5.86 39: 14.47 40: 6.39 41: 1.40 42: 1.12 43: 4.23 44: 14.97 45: 0.22 46: 0.70 47: 9.99 48: 12.67 49: 4.99 50: 2.45 51: 4.29 52: 5.03 53: 0.14 54: 0.25 55: 2.59 56: 13.32 57: 6.89 58: 14.68 59: 3.34 60: 8.47 61: 5.17 62: 1.53 63: 4.38 64: 24.71 65: 0.60 66: 18.95 67: 19.94 68: 4.95 69: 19.23 70: 33.29 71: 20.60 72: 27.56 73: 5.67 74: 13.85 75: 11.36 76: 34.28 77: 9.34 78: 1.13 79: 30.08 80: 1.32 81: 11.04 82: 6.75 83: 3.00 84: 6.34 85: 3.11 86: 60.55 87: 33.26 88: 3.16 89: 14.03 90: 0.60 91: 24.10 92: 99.34 93: 13.43 94: 3.19 95: 21.17 96: 14.94 97: 8.75 98: 16.29 99: 4.12 100: 10.80 101: 8.87 102: 10.42 103: 2.78 104: 27.86 105: 18.15 106: 0.75 107: 13.76 108: 7.05 109: 22.56 110: 54.89 111: 57.90 112: 74.45 113: 65.94 114: 9.46 115:209.47 116: 10.87 117: 21.61 118: 65.52 119: 11.86 120: 11.34 121: 9.13 122: 9.43 123: 17.24 124: 20.84 125: 8.03 126: 24.67 127: 39.43 128: 28.28 129: 88.77 130: 39.60 131: 14.95 132: 8.18 133: 7.54 134: 1.20 135: 18.71 136: 7.81 137: 10.53 138: 31.87 139: 8.60 140: 19.05 141: 22.52 142: 12.47 143: 9.80 144: 9.70 145: 5.09 146: 23.65 147: 13.17 148: 37.30 149: 10.51 150: 39.81 151: 10.58 152: 7.14 153: 8.37 154: 34.59 155: 24.87 156: 15.25 157: 56.33 158: 13.50 159: 9.74 160: 20.84 161: 22.21 162:214.19 163: 0.96 164:206.15 165: 35.17 166:196.03 167: 12.85 168: 12.59 169: 28.15 170: 25.85 171: 21.89 172: 20.09 173: 23.44 174: 14.42 175: 8.96 176: 4.49 177: 14.15 178: 2.83 179: 7.97 180: 1.85 181:341.42 182: 46.17 183: 49.88 184: 14.60 185: 8.86 186: 0.85 187: 10.85 188: 41.89 189: 10.98 190:185.18 191: 57.24 192:151.28 193:119.70 194: 47.26 195: 24.44 196: 46.83 197: 2.97 198: 26.02 199: 32.58 200: 2.38 201: 14.71 202: 43.14 203:213.02 204:192.77 205:113.81 206:109.28 207: 42.72 208: 2.05 209: 63.37 210: 62.36 211: 3.54 212: 11.99 213: 4.65 214: 3.72 215: 10.61 216: 37.61 217: 10.21 218: 4.23 219: 28.12 220: 23.27 221: 49.70 222: 16.26 223: 65.61 224: 27.29 225: 3.56 226: 11.18 227: 40.29 228: 24.71 229: 4.06 230: 3.34 231: 6.43 232: 64.88 233: 16.17 234: 6.26 235: 3.22 236: 13.33 237: 13.75 238: 16.54 239: 3.32 240: 17.14 241: 16.37 242:117.51 243: 29.26 244: 0.39 245: 1.00 246: 10.43 247: 22.04 248: 13.84 249: 2.50 250: 6.67 251: 2.38 252: 0.40 253: 17.32 254: 9.57 255: 9.68 256: 3.52 257: 4.00 258: 5.80 259: 1.79 260: 11.64 261: 2.89 262: 1.64 263: 6.12 264: 55.34 265:311.42 266: 20.62 267:135.94 268:131.52 269: 3.17 270:340.36 271:356.59 272:****** 273: 1.45 274: 4.42 275: 0.06 276: 1.55 277: 1.11 278: 0.89 279: 2.19 280: 3.73 281: 8.32 282: 0.11 283: 1.98 284: 1.12 285: 8.18 286: 3.93 287: 5.42 288: 1.73 289: 3.04 290: 4.83 291: 12.54 292: 0.46 293: 7.23 294: 2.11 295: 3.44 296: 0.53 297: 3.36 298: 2.29 299: 0.14 300: 0.94 301: 2.18 302: 1.92 303: 12.58 304: 3.29 305: 1.36 306:****** 307:285.79 308:****** 309:****** 310: 91.87 311: 59.68 312: 24.60 313: 60.99 314:192.57 315: 48.72 316: 54.98 317: 52.61 318: 41.80 319:146.78 320: 64.06 321:117.32 322: 96.60 323: 53.28 324: 42.27 325: 46.50 326: 62.01 327: 48.08 328: 77.17 329: 27.81 330: 43.91 331: 12.13 332: 3.15 333: 74.06 334: 47.93 335: 51.46 336: 43.12 337: 9.00 338: 18.30 339: 3.41 340: 2.19 341: 13.31 342: 39.68 343: 26.80 344: 47.63 345: 46.94 346: 30.71 347:124.85 348: 14.39 349: 45.52 350: 25.84 351: 18.40 352: 31.35 353: 22.67 354:106.58 355: 97.62 356: 91.20 357: 43.27 358: 31.27 359: 9.05 360: 22.78 361: 36.75 362:274.07 363:525.48 364:184.78 365: 48.07 366: 18.00 367: 58.53 368: 67.14 369: 82.66 370: 40.85 371: 35.89 372: 30.74 373: 25.37 374: 30.90 375: 13.29 376: 13.46 377: 11.80 378: 10.89 379: 27.52 380:300.79 381: 38.66 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: 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294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 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 11.666690983998670 inverting freq 2 10.019043828062268 ................................................... : SETUP : :.................................................: : # frequencies 375 : : # 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 11.67 -2.29718 ( 0.30%) -1.48763 ( 99.70%) -1.49002 2 10.02 -2.38736 ( 0.16%) -1.53273 ( 99.84%) -1.53410 3 9.62 -2.41142 ( 0.14%) -1.54475 ( 99.86%) -1.54594 4 12.82 -2.24122 ( 0.43%) -1.45964 ( 99.57%) -1.46301 5 19.71 -1.98674 ( 2.36%) -1.33235 ( 97.64%) -1.34777 6 22.49 -1.90842 ( 3.93%) -1.29316 ( 96.07%) -1.31737 7 24.74 -1.85213 ( 5.65%) -1.26499 ( 94.35%) -1.29818 8 35.70 -1.63523 ( 20.62%) -1.15635 ( 79.38%) -1.25512 9 38.66 -1.58811 ( 26.33%) -1.13273 ( 73.67%) -1.25264 10 45.33 -1.49419 ( 40.31%) -1.08561 ( 59.69%) -1.25031 11 46.02 -1.48524 ( 41.78%) -1.08112 ( 58.22%) -1.24995 12 50.81 -1.42686 ( 51.60%) -1.05180 ( 48.40%) -1.24533 13 52.14 -1.41155 ( 54.19%) -1.04410 ( 45.81%) -1.24322 14 55.82 -1.37145 ( 60.83%) -1.02394 ( 39.17%) -1.23533 15 58.82 -1.34055 ( 65.70%) -1.00839 ( 34.30%) -1.22664 16 63.01 -1.30015 ( 71.60%) -0.98805 ( 28.40%) -1.21152 17 68.29 -1.25283 ( 77.68%) -0.96419 ( 22.32%) -1.18840 18 70.22 -1.23650 ( 79.55%) -0.95595 ( 20.45%) -1.17912 19 74.43 -1.20231 ( 83.08%) -0.93868 ( 16.92%) -1.15771 20 78.16 -1.17367 ( 85.66%) -0.92420 ( 14.34%) -1.13789 21 80.15 -1.15894 ( 86.85%) -0.91674 ( 13.15%) -1.12709 22 82.49 -1.14216 ( 88.11%) -0.90825 ( 11.89%) -1.11434 23 86.90 -1.11172 ( 90.12%) -0.89281 ( 9.88%) -1.09010 24 95.58 -1.05621 ( 93.03%) -0.86461 ( 6.97%) -1.04286 25 98.62 -1.03799 ( 93.80%) -0.85533 ( 6.20%) -1.02667 26 106.99 -0.99072 ( 95.45%) -0.83120 ( 4.55%) -0.98346 27 112.49 -0.96166 ( 96.24%) -0.81633 ( 3.76%) -0.95620 28 118.27 -0.93276 ( 96.90%) -0.80151 ( 3.10%) -0.92870 29 128.18 -0.88644 ( 97.74%) -0.77766 ( 2.26%) -0.88398 30 130.33 -0.87693 ( 97.88%) -0.77274 ( 2.12%) -0.87472 31 140.60 -0.83352 ( 98.43%) -0.75026 ( 1.57%) -0.83221 32 143.57 -0.82163 ( 98.55%) -0.74407 ( 1.45%) -0.82050 33 152.33 -0.78799 ( 98.85%) -0.72653 ( 1.15%) -0.78729 34 155.67 -0.77569 ( 98.95%) -0.72009 ( 1.05%) -0.77511 35 164.61 -0.74422 ( 99.16%) -0.70356 ( 0.84%) -0.74388 36 167.81 -0.73343 ( 99.22%) -0.69786 ( 0.78%) -0.73315 37 172.17 -0.71903 ( 99.29%) -0.69025 ( 0.71%) -0.71882 38 179.16 -0.69681 ( 99.40%) -0.67846 ( 0.60%) -0.69670 39 183.08 -0.68478 ( 99.45%) -0.67205 ( 0.55%) -0.68471 40 189.51 -0.66565 ( 99.52%) -0.66183 ( 0.48%) -0.66563 41 193.22 -0.65496 ( 99.55%) -0.65609 ( 0.45%) -0.65497 42 197.90 -0.64176 ( 99.59%) -0.64899 ( 0.41%) -0.64179 43 201.09 -0.63300 ( 99.62%) -0.64426 ( 0.38%) -0.63305 44 205.66 -0.62069 ( 99.65%) -0.63760 ( 0.35%) -0.62075 45 209.92 -0.60952 ( 99.68%) -0.63153 ( 0.32%) -0.60959 46 214.22 -0.59851 ( 99.70%) -0.62552 ( 0.30%) -0.59859 47 217.80 -0.58954 ( 99.72%) -0.62062 ( 0.28%) -0.58962 48 227.16 -0.56686 ( 99.77%) -0.60814 ( 0.23%) -0.56696 49 229.50 -0.56137 ( 99.78%) -0.60511 ( 0.22%) -0.56147 50 235.44 -0.54772 ( 99.80%) -0.59754 ( 0.20%) -0.54782 51 240.50 -0.53642 ( 99.81%) -0.59124 ( 0.19%) -0.53652 52 246.85 -0.52264 ( 99.83%) -0.58352 ( 0.17%) -0.52274 53 249.58 -0.51686 ( 99.84%) -0.58026 ( 0.16%) -0.51696 54 252.07 -0.51164 ( 99.85%) -0.57732 ( 0.15%) -0.51174 55 269.56 -0.47676 ( 99.88%) -0.55745 ( 0.12%) -0.47685 56 272.87 -0.47047 ( 99.89%) -0.55384 ( 0.11%) -0.47056 57 276.01 -0.46460 ( 99.89%) -0.55044 ( 0.11%) -0.46469 58 291.74 -0.43644 ( 99.91%) -0.53402 ( 0.09%) -0.43653 59 297.52 -0.42660 ( 99.92%) -0.52821 ( 0.08%) -0.42668 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.187E+30 35701.664 210.061 229.198 ROT 0.900E+08 888.752 2.981 39.378 INT 0.169E+38 36590.416 213.042 268.576 TR 0.244E+29 1481.254 4.968 46.108 TOT 38071.6701 218.0103 314.6833 1316.6349 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.606711E-01 0.115587E+01 0.149516E+00 0.100635E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -172.406246618615 Eh :: ::.................................................:: :: total energy -173.412596206518 Eh :: :: zero point energy 1.095194702771 Eh :: :: G(RRHO) w/o ZPVE -0.088845114868 Eh :: :: G(RRHO) contrib. 1.006349587903 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 -173.412596206518 Eh | | TOTAL ENTHALPY -172.256730435571 Eh | | TOTAL FREE ENERGY -172.406246618615 Eh | | GRADIENT NORM 0.000612698371 Eh/α | | HOMO-LUMO GAP 1.790816363173 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:08.556 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 8.878 sec * cpu-time: 0 d, 0 h, 8 min, 58.264 sec * ratio c/w: 7.815 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.127 sec * cpu-time: 0 d, 0 h, 0 min, 1.000 sec * ratio c/w: 7.903 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 19.655 sec * cpu-time: 0 d, 0 h, 2 min, 37.032 sec * ratio c/w: 7.989 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 48.629 sec * cpu-time: 0 d, 0 h, 6 min, 18.500 sec * ratio c/w: 7.783 speedup